Entering Gaussian System, Link 0=g03 Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-5577.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 5578. 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 20-Oct-2006 ****************************************** %mem=1gb %nproc=10 Will use up to 10 processors via shared memory. %chk=temp.chk --------------------------------- #t b3lyp/6-31g* opt=(gdiis,loose) --------------------------------- -------- CoA_3312 -------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S 3.1052 5.039 -10.2004 P -1.4768 -1.661 0.3707 P -0.8223 -3.665 1.9126 P 2.5189 -3.5432 6.3373 O -0.9454 -2.9841 0.6483 O -0.9963 -1.4247 -0.9648 O -0.1853 -2.7554 2.8524 O 1.8876 -2.2637 6.6787 O -0.9791 -0.5809 1.1956 O 0.0314 -4.8128 1.7353 O 3.7252 -3.7409 7.0946 O 1.6333 -4.6624 6.5548 O 2.3585 0.1412 -2.785 O 1.1295 0.0434 7.9706 O -0.1164 -0.3081 4.6096 O -2.9141 -1.6452 0.3051 O -2.1217 -4.1228 2.3426 O 2.9174 -3.5806 4.9522 O 3.0293 -0.4182 -5.356 O -1.2862 3.5676 -7.4431 N 0.8963 -0.2082 -5.7426 N 0.2594 2.6633 -8.7183 N -4.2886 4.4225 5.553 N -0.6043 1.674 5.7218 N -1.3407 3.7909 5.6732 N -4.6274 2.1434 5.6612 N -2.8333 0.6217 5.745 C 0.1703 -0.9844 -2.9846 C 1.6414 -0.8352 -3.5503 C 2.3065 3.7055 -9.289 C 0.2459 -1.3311 -1.459 C 0.7685 3.7355 -9.4375 C 0.8305 0.5985 -6.8662 C -0.3002 -2.7315 4.173 C -0.2791 1.6657 -6.6377 C -0.6524 0.3486 -3.0976 C -0.5853 -2.1743 -3.6802 C 0.2867 0.5451 5.687 C 0.5106 -1.5768 4.8049 C 0.2863 -0.3976 6.9103 C 0.6728 -1.7836 6.3371 C 1.8763 -0.4774 -4.9453 C -0.4644 2.6832 -7.6486 C -3.7891 3.2147 5.6321 C -1.9514 1.655 5.7251 C -2.4032 2.9743 5.6763 C -0.2657 2.9814 5.7051 C -4.1713 0.8624 5.7196 H 4.3366 4.6447 -9.7788 H -1.0939 0.256 0.9456 H -0.2614 -5.5224 1.3059 H 4.4249 -3.2311 6.9369 H 1.6547 -5.3574 6.0132 H 3.2963 0.0851 -3.0665 H 0.7239 0.8781 8.2864 H 0.0694 -0.5496 -5.4942 H 0.546 1.8186 -9.0001 H -5.2159 4.5468 5.5564 H -3.7223 5.1639 5.4861 H 2.1585 -1.7862 -3.3849 H 2.588 3.8079 -8.2375 H 2.7109 2.7592 -9.6568 H 0.7876 -2.2721 -1.3097 H 0.7995 -0.5602 -0.9122 H 0.4795 3.6015 -10.4812 H 0.3861 4.7024 -9.0957 H 0.5651 -0.0386 -7.7126 H 1.786 1.0852 -7.0836 H -1.3455 -2.6078 4.4737 H 0.0561 -3.6905 4.558 H -1.2387 1.1592 -6.4922 H -0.036 2.2031 -5.7147 H -0.0745 -3.1237 -3.5034 H -0.1236 1.1865 -2.6377 H -1.6324 0.2867 -2.6207 H -0.8829 0.6206 -4.1181 H -1.6064 -2.2806 -3.3077 H -0.6831 -2.0793 -4.7584 H 1.3152 0.8839 5.5084 H 1.4879 -1.4962 4.314 H -0.7272 -0.4459 7.3224 H -0.0772 -2.4804 6.7351 H 0.6916 3.3401 5.7054 H -4.8307 0.0845 5.7403 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,30) 1.8019 estimate D2E/DX2 ! ! R2 R(1,49) 1.36 estimate D2E/DX2 ! ! R3 R(2,5) 1.4526 estimate D2E/DX2 ! ! R4 R(2,6) 1.4388 estimate D2E/DX2 ! ! R5 R(2,9) 1.4473 estimate D2E/DX2 ! ! R6 R(2,16) 1.4389 estimate D2E/DX2 ! ! R7 R(3,5) 1.4413 estimate D2E/DX2 ! ! R8 R(3,7) 1.4548 estimate D2E/DX2 ! ! R9 R(3,10) 1.4414 estimate D2E/DX2 ! ! R10 R(3,17) 1.4432 estimate D2E/DX2 ! ! R11 R(4,8) 1.467 estimate D2E/DX2 ! ! R12 R(4,11) 1.438 estimate D2E/DX2 ! ! R13 R(4,12) 1.4437 estimate D2E/DX2 ! ! R14 R(4,18) 1.4418 estimate D2E/DX2 ! ! R15 R(6,31) 1.3402 estimate D2E/DX2 ! ! R16 R(7,34) 1.3258 estimate D2E/DX2 ! ! R17 R(8,41) 1.3502 estimate D2E/DX2 ! ! R18 R(9,50) 0.881 estimate D2E/DX2 ! ! R19 R(10,51) 0.8796 estimate D2E/DX2 ! ! R20 R(11,52) 0.88 estimate D2E/DX2 ! ! R21 R(12,53) 0.8814 estimate D2E/DX2 ! ! R22 R(13,29) 1.4329 estimate D2E/DX2 ! ! R23 R(13,54) 0.9807 estimate D2E/DX2 ! ! R24 R(14,40) 1.4247 estimate D2E/DX2 ! ! R25 R(14,55) 0.9803 estimate D2E/DX2 ! ! R26 R(15,38) 1.4322 estimate D2E/DX2 ! ! R27 R(15,39) 1.4286 estimate D2E/DX2 ! ! R28 R(19,42) 1.2254 estimate D2E/DX2 ! ! R29 R(20,43) 1.2246 estimate D2E/DX2 ! ! R30 R(21,33) 1.3848 estimate D2E/DX2 ! ! R31 R(21,42) 1.2917 estimate D2E/DX2 ! ! R32 R(21,56) 0.9285 estimate D2E/DX2 ! ! R33 R(22,32) 1.3878 estimate D2E/DX2 ! ! R34 R(22,43) 1.2917 estimate D2E/DX2 ! ! R35 R(22,57) 0.9355 estimate D2E/DX2 ! ! R36 R(23,44) 1.3094 estimate D2E/DX2 ! ! R37 R(23,58) 0.9356 estimate D2E/DX2 ! ! R38 R(23,59) 0.9353 estimate D2E/DX2 ! ! R39 R(24,38) 1.4386 estimate D2E/DX2 ! ! R40 R(24,45) 1.3472 estimate D2E/DX2 ! ! R41 R(24,47) 1.3506 estimate D2E/DX2 ! ! R42 R(25,46) 1.3401 estimate D2E/DX2 ! ! R43 R(25,47) 1.3461 estimate D2E/DX2 ! ! R44 R(26,44) 1.3606 estimate D2E/DX2 ! ! R45 R(26,48) 1.361 estimate D2E/DX2 ! ! R46 R(27,45) 1.3586 estimate D2E/DX2 ! ! R47 R(27,48) 1.3597 estimate D2E/DX2 ! ! R48 R(28,29) 1.5832 estimate D2E/DX2 ! ! R49 R(28,31) 1.5663 estimate D2E/DX2 ! ! R50 R(28,36) 1.5705 estimate D2E/DX2 ! ! R51 R(28,37) 1.5718 estimate D2E/DX2 ! ! R52 R(29,42) 1.4592 estimate D2E/DX2 ! ! R53 R(29,60) 1.0951 estimate D2E/DX2 ! ! R54 R(30,32) 1.5454 estimate D2E/DX2 ! ! R55 R(30,61) 1.0933 estimate D2E/DX2 ! ! R56 R(30,62) 1.0928 estimate D2E/DX2 ! ! R57 R(31,63) 1.096 estimate D2E/DX2 ! ! R58 R(31,64) 1.0953 estimate D2E/DX2 ! ! R59 R(32,65) 1.0912 estimate D2E/DX2 ! ! R60 R(32,66) 1.0945 estimate D2E/DX2 ! ! R61 R(33,35) 1.5564 estimate D2E/DX2 ! ! R62 R(33,67) 1.0921 estimate D2E/DX2 ! ! R63 R(33,68) 1.0941 estimate D2E/DX2 ! ! R64 R(34,39) 1.546 estimate D2E/DX2 ! ! R65 R(34,69) 1.0947 estimate D2E/DX2 ! ! R66 R(34,70) 1.0931 estimate D2E/DX2 ! ! R67 R(35,43) 1.4462 estimate D2E/DX2 ! ! R68 R(35,71) 1.0948 estimate D2E/DX2 ! ! R69 R(35,72) 1.0954 estimate D2E/DX2 ! ! R70 R(36,74) 1.0923 estimate D2E/DX2 ! ! R71 R(36,75) 1.0916 estimate D2E/DX2 ! ! R72 R(36,76) 1.081 estimate D2E/DX2 ! ! R73 R(37,73) 1.0925 estimate D2E/DX2 ! ! R74 R(37,77) 1.0921 estimate D2E/DX2 ! ! R75 R(37,78) 1.0868 estimate D2E/DX2 ! ! R76 R(38,40) 1.5444 estimate D2E/DX2 ! ! R77 R(38,79) 1.0975 estimate D2E/DX2 ! ! R78 R(39,41) 1.5546 estimate D2E/DX2 ! ! R79 R(39,80) 1.0966 estimate D2E/DX2 ! ! R80 R(40,41) 1.5489 estimate D2E/DX2 ! ! R81 R(40,81) 1.0951 estimate D2E/DX2 ! ! R82 R(41,82) 1.0984 estimate D2E/DX2 ! ! R83 R(44,46) 1.4073 estimate D2E/DX2 ! ! R84 R(45,46) 1.3954 estimate D2E/DX2 ! ! R85 R(47,83) 1.0223 estimate D2E/DX2 ! ! R86 R(48,84) 1.02 estimate D2E/DX2 ! ! A1 A(30,1,49) 91.7181 estimate D2E/DX2 ! ! A2 A(5,2,6) 101.8178 estimate D2E/DX2 ! ! A3 A(5,2,9) 116.4247 estimate D2E/DX2 ! ! A4 A(5,2,16) 112.5903 estimate D2E/DX2 ! ! A5 A(6,2,9) 106.9545 estimate D2E/DX2 ! ! A6 A(6,2,16) 106.8257 estimate D2E/DX2 ! ! A7 A(9,2,16) 111.1791 estimate D2E/DX2 ! ! A8 A(5,3,7) 107.981 estimate D2E/DX2 ! ! A9 A(5,3,10) 108.5954 estimate D2E/DX2 ! ! A10 A(5,3,17) 109.5311 estimate D2E/DX2 ! ! A11 A(7,3,10) 108.543 estimate D2E/DX2 ! ! A12 A(7,3,17) 113.5838 estimate D2E/DX2 ! ! A13 A(10,3,17) 108.4996 estimate D2E/DX2 ! ! A14 A(8,4,11) 110.9987 estimate D2E/DX2 ! ! A15 A(8,4,12) 112.1544 estimate D2E/DX2 ! ! A16 A(8,4,18) 111.4155 estimate D2E/DX2 ! ! A17 A(11,4,12) 109.1885 estimate D2E/DX2 ! ! A18 A(11,4,18) 105.6948 estimate D2E/DX2 ! ! A19 A(12,4,18) 107.1081 estimate D2E/DX2 ! ! A20 A(2,5,3) 128.9914 estimate D2E/DX2 ! ! A21 A(2,6,31) 131.5504 estimate D2E/DX2 ! ! A22 A(3,7,34) 128.0828 estimate D2E/DX2 ! ! A23 A(4,8,41) 129.6751 estimate D2E/DX2 ! ! A24 A(2,9,50) 120.1587 estimate D2E/DX2 ! ! A25 A(3,10,51) 120.3519 estimate D2E/DX2 ! ! A26 A(4,11,52) 119.5384 estimate D2E/DX2 ! ! A27 A(4,12,53) 120.2544 estimate D2E/DX2 ! ! A28 A(29,13,54) 106.6341 estimate D2E/DX2 ! ! A29 A(40,14,55) 104.9779 estimate D2E/DX2 ! ! A30 A(38,15,39) 107.6186 estimate D2E/DX2 ! ! A31 A(33,21,42) 131.169 estimate D2E/DX2 ! ! A32 A(33,21,56) 112.8908 estimate D2E/DX2 ! ! A33 A(42,21,56) 115.7169 estimate D2E/DX2 ! ! A34 A(32,22,43) 128.5209 estimate D2E/DX2 ! ! A35 A(32,22,57) 115.4122 estimate D2E/DX2 ! ! A36 A(43,22,57) 115.7887 estimate D2E/DX2 ! ! A37 A(44,23,58) 120.0274 estimate D2E/DX2 ! ! A38 A(44,23,59) 120.2989 estimate D2E/DX2 ! ! A39 A(58,23,59) 119.6719 estimate D2E/DX2 ! ! A40 A(38,24,45) 127.466 estimate D2E/DX2 ! ! A41 A(38,24,47) 127.1598 estimate D2E/DX2 ! ! A42 A(45,24,47) 105.3285 estimate D2E/DX2 ! ! A43 A(46,25,47) 105.467 estimate D2E/DX2 ! ! A44 A(44,26,48) 122.3788 estimate D2E/DX2 ! ! A45 A(45,27,48) 120.2543 estimate D2E/DX2 ! ! A46 A(29,28,31) 108.9076 estimate D2E/DX2 ! ! A47 A(29,28,36) 112.3996 estimate D2E/DX2 ! ! A48 A(29,28,37) 111.0939 estimate D2E/DX2 ! ! A49 A(31,28,36) 106.4535 estimate D2E/DX2 ! ! A50 A(31,28,37) 106.659 estimate D2E/DX2 ! ! A51 A(36,28,37) 111.0309 estimate D2E/DX2 ! ! A52 A(13,29,28) 109.7793 estimate D2E/DX2 ! ! A53 A(13,29,42) 105.2448 estimate D2E/DX2 ! ! A54 A(13,29,60) 105.9488 estimate D2E/DX2 ! ! A55 A(28,29,42) 120.9505 estimate D2E/DX2 ! ! A56 A(28,29,60) 107.6362 estimate D2E/DX2 ! ! A57 A(42,29,60) 106.3396 estimate D2E/DX2 ! ! A58 A(1,30,32) 112.2194 estimate D2E/DX2 ! ! A59 A(1,30,61) 107.6386 estimate D2E/DX2 ! ! A60 A(1,30,62) 107.8525 estimate D2E/DX2 ! ! A61 A(32,30,61) 110.2931 estimate D2E/DX2 ! ! A62 A(32,30,62) 110.6545 estimate D2E/DX2 ! ! A63 A(61,30,62) 108.0292 estimate D2E/DX2 ! ! A64 A(6,31,28) 109.2623 estimate D2E/DX2 ! ! A65 A(6,31,63) 110.3604 estimate D2E/DX2 ! ! A66 A(6,31,64) 109.4836 estimate D2E/DX2 ! ! A67 A(28,31,63) 110.2783 estimate D2E/DX2 ! ! A68 A(28,31,64) 110.7836 estimate D2E/DX2 ! ! A69 A(63,31,64) 106.6464 estimate D2E/DX2 ! ! A70 A(22,32,30) 107.4741 estimate D2E/DX2 ! ! A71 A(22,32,65) 107.6756 estimate D2E/DX2 ! ! A72 A(22,32,66) 113.1104 estimate D2E/DX2 ! ! A73 A(30,32,65) 110.676 estimate D2E/DX2 ! ! A74 A(30,32,66) 109.5627 estimate D2E/DX2 ! ! A75 A(65,32,66) 108.3387 estimate D2E/DX2 ! ! A76 A(21,33,35) 108.3127 estimate D2E/DX2 ! ! A77 A(21,33,67) 107.4906 estimate D2E/DX2 ! ! A78 A(21,33,68) 112.2633 estimate D2E/DX2 ! ! A79 A(35,33,67) 109.9094 estimate D2E/DX2 ! ! A80 A(35,33,68) 110.2892 estimate D2E/DX2 ! ! A81 A(67,33,68) 108.5255 estimate D2E/DX2 ! ! A82 A(7,34,39) 112.0334 estimate D2E/DX2 ! ! A83 A(7,34,69) 111.0019 estimate D2E/DX2 ! ! A84 A(7,34,70) 107.8643 estimate D2E/DX2 ! ! A85 A(39,34,69) 107.705 estimate D2E/DX2 ! ! A86 A(39,34,70) 109.8994 estimate D2E/DX2 ! ! A87 A(69,34,70) 108.2784 estimate D2E/DX2 ! ! A88 A(33,35,43) 118.1087 estimate D2E/DX2 ! ! A89 A(33,35,71) 109.0977 estimate D2E/DX2 ! ! A90 A(33,35,72) 107.5715 estimate D2E/DX2 ! ! A91 A(43,35,71) 107.8239 estimate D2E/DX2 ! ! A92 A(43,35,72) 105.7989 estimate D2E/DX2 ! ! A93 A(71,35,72) 108.0305 estimate D2E/DX2 ! ! A94 A(28,36,74) 111.5418 estimate D2E/DX2 ! ! A95 A(28,36,75) 112.9988 estimate D2E/DX2 ! ! A96 A(28,36,76) 113.1534 estimate D2E/DX2 ! ! A97 A(74,36,75) 107.107 estimate D2E/DX2 ! ! A98 A(74,36,76) 107.9193 estimate D2E/DX2 ! ! A99 A(75,36,76) 103.6073 estimate D2E/DX2 ! ! A100 A(28,37,73) 111.1915 estimate D2E/DX2 ! ! A101 A(28,37,77) 111.8512 estimate D2E/DX2 ! ! A102 A(28,37,78) 114.5905 estimate D2E/DX2 ! ! A103 A(73,37,77) 107.2998 estimate D2E/DX2 ! ! A104 A(73,37,78) 106.1763 estimate D2E/DX2 ! ! A105 A(77,37,78) 105.2338 estimate D2E/DX2 ! ! A106 A(15,38,24) 108.1412 estimate D2E/DX2 ! ! A107 A(15,38,40) 103.4242 estimate D2E/DX2 ! ! A108 A(15,38,79) 108.9802 estimate D2E/DX2 ! ! A109 A(24,38,40) 117.3665 estimate D2E/DX2 ! ! A110 A(24,38,79) 110.0056 estimate D2E/DX2 ! ! A111 A(40,38,79) 108.5164 estimate D2E/DX2 ! ! A112 A(15,39,34) 112.1636 estimate D2E/DX2 ! ! A113 A(15,39,41) 107.3778 estimate D2E/DX2 ! ! A114 A(15,39,80) 105.3472 estimate D2E/DX2 ! ! A115 A(34,39,41) 110.9908 estimate D2E/DX2 ! ! A116 A(34,39,80) 109.8353 estimate D2E/DX2 ! ! A117 A(41,39,80) 110.9771 estimate D2E/DX2 ! ! A118 A(14,40,38) 113.6036 estimate D2E/DX2 ! ! A119 A(14,40,41) 113.8745 estimate D2E/DX2 ! ! A120 A(14,40,81) 106.3394 estimate D2E/DX2 ! ! A121 A(38,40,41) 104.6563 estimate D2E/DX2 ! ! A122 A(38,40,81) 108.9791 estimate D2E/DX2 ! ! A123 A(41,40,81) 109.3131 estimate D2E/DX2 ! ! A124 A(8,41,39) 112.9884 estimate D2E/DX2 ! ! A125 A(8,41,40) 116.6853 estimate D2E/DX2 ! ! A126 A(8,41,82) 107.2841 estimate D2E/DX2 ! ! A127 A(39,41,40) 102.6901 estimate D2E/DX2 ! ! A128 A(39,41,82) 111.7331 estimate D2E/DX2 ! ! A129 A(40,41,82) 105.2598 estimate D2E/DX2 ! ! A130 A(19,42,21) 119.7961 estimate D2E/DX2 ! ! A131 A(19,42,29) 118.9294 estimate D2E/DX2 ! ! A132 A(21,42,29) 121.2689 estimate D2E/DX2 ! ! A133 A(20,43,22) 121.7426 estimate D2E/DX2 ! ! A134 A(20,43,35) 118.4749 estimate D2E/DX2 ! ! A135 A(22,43,35) 119.7501 estimate D2E/DX2 ! ! A136 A(23,44,26) 119.5069 estimate D2E/DX2 ! ! A137 A(23,44,46) 122.3534 estimate D2E/DX2 ! ! A138 A(26,44,46) 118.1369 estimate D2E/DX2 ! ! A139 A(24,45,27) 131.2853 estimate D2E/DX2 ! ! A140 A(24,45,46) 108.0793 estimate D2E/DX2 ! ! A141 A(27,45,46) 120.6257 estimate D2E/DX2 ! ! A142 A(25,46,44) 132.5829 estimate D2E/DX2 ! ! A143 A(25,46,45) 108.6336 estimate D2E/DX2 ! ! A144 A(44,46,45) 118.7817 estimate D2E/DX2 ! ! A145 A(24,47,25) 112.4704 estimate D2E/DX2 ! ! A146 A(24,47,83) 125.0575 estimate D2E/DX2 ! ! A147 A(25,47,83) 122.4687 estimate D2E/DX2 ! ! A148 A(26,48,27) 119.8134 estimate D2E/DX2 ! ! A149 A(26,48,84) 120.1351 estimate D2E/DX2 ! ! A150 A(27,48,84) 120.0509 estimate D2E/DX2 ! ! D1 D(49,1,30,32) 178.9352 estimate D2E/DX2 ! ! D2 D(49,1,30,61) 57.4009 estimate D2E/DX2 ! ! D3 D(49,1,30,62) -58.9332 estimate D2E/DX2 ! ! D4 D(6,2,5,3) 164.8757 estimate D2E/DX2 ! ! D5 D(9,2,5,3) 48.9845 estimate D2E/DX2 ! ! D6 D(16,2,5,3) -81.0853 estimate D2E/DX2 ! ! D7 D(5,2,6,31) -62.2704 estimate D2E/DX2 ! ! D8 D(9,2,6,31) 60.3523 estimate D2E/DX2 ! ! D9 D(16,2,6,31) 179.4819 estimate D2E/DX2 ! ! D10 D(5,2,9,50) 163.8195 estimate D2E/DX2 ! ! D11 D(6,2,9,50) 50.8286 estimate D2E/DX2 ! ! D12 D(16,2,9,50) -65.4448 estimate D2E/DX2 ! ! D13 D(7,3,5,2) -49.5017 estimate D2E/DX2 ! ! D14 D(10,3,5,2) -167.0152 estimate D2E/DX2 ! ! D15 D(17,3,5,2) 74.654 estimate D2E/DX2 ! ! D16 D(5,3,7,34) 153.063 estimate D2E/DX2 ! ! D17 D(10,3,7,34) -89.3898 estimate D2E/DX2 ! ! D18 D(17,3,7,34) 31.381 estimate D2E/DX2 ! ! D19 D(5,3,10,51) -73.1792 estimate D2E/DX2 ! ! D20 D(7,3,10,51) 169.6661 estimate D2E/DX2 ! ! D21 D(17,3,10,51) 45.8022 estimate D2E/DX2 ! ! D22 D(11,4,8,41) -170.2319 estimate D2E/DX2 ! ! D23 D(12,4,8,41) -47.7926 estimate D2E/DX2 ! ! D24 D(18,4,8,41) 72.2654 estimate D2E/DX2 ! ! D25 D(8,4,11,52) -68.4709 estimate D2E/DX2 ! ! D26 D(12,4,11,52) 167.3854 estimate D2E/DX2 ! ! D27 D(18,4,11,52) 52.4667 estimate D2E/DX2 ! ! D28 D(8,4,12,53) 144.4849 estimate D2E/DX2 ! ! D29 D(11,4,12,53) -92.054 estimate D2E/DX2 ! ! D30 D(18,4,12,53) 21.9502 estimate D2E/DX2 ! ! D31 D(2,6,31,28) -176.9306 estimate D2E/DX2 ! ! D32 D(2,6,31,63) 61.6509 estimate D2E/DX2 ! ! D33 D(2,6,31,64) -55.4405 estimate D2E/DX2 ! ! D34 D(3,7,34,39) -178.2972 estimate D2E/DX2 ! ! D35 D(3,7,34,69) -57.8469 estimate D2E/DX2 ! ! D36 D(3,7,34,70) 60.6234 estimate D2E/DX2 ! ! D37 D(4,8,41,39) -63.353 estimate D2E/DX2 ! ! D38 D(4,8,41,40) 177.9415 estimate D2E/DX2 ! ! D39 D(4,8,41,82) 60.2376 estimate D2E/DX2 ! ! D40 D(54,13,29,28) 170.3354 estimate D2E/DX2 ! ! D41 D(54,13,29,42) -58.0219 estimate D2E/DX2 ! ! D42 D(54,13,29,60) 54.3829 estimate D2E/DX2 ! ! D43 D(55,14,40,38) 65.4386 estimate D2E/DX2 ! ! D44 D(55,14,40,41) -174.8678 estimate D2E/DX2 ! ! D45 D(55,14,40,81) -54.4263 estimate D2E/DX2 ! ! D46 D(39,15,38,24) -164.1288 estimate D2E/DX2 ! ! D47 D(39,15,38,40) -38.993 estimate D2E/DX2 ! ! D48 D(39,15,38,79) 76.3071 estimate D2E/DX2 ! ! D49 D(38,15,39,34) 152.913 estimate D2E/DX2 ! ! D50 D(38,15,39,41) 30.7194 estimate D2E/DX2 ! ! D51 D(38,15,39,80) -87.6321 estimate D2E/DX2 ! ! D52 D(42,21,33,35) -122.7238 estimate D2E/DX2 ! ! D53 D(42,21,33,67) 118.5658 estimate D2E/DX2 ! ! D54 D(42,21,33,68) -0.7069 estimate D2E/DX2 ! ! D55 D(56,21,33,35) 51.5109 estimate D2E/DX2 ! ! D56 D(56,21,33,67) -67.1995 estimate D2E/DX2 ! ! D57 D(56,21,33,68) 173.5278 estimate D2E/DX2 ! ! D58 D(33,21,42,19) -26.9152 estimate D2E/DX2 ! ! D59 D(33,21,42,29) 152.2116 estimate D2E/DX2 ! ! D60 D(56,21,42,19) 158.9805 estimate D2E/DX2 ! ! D61 D(56,21,42,29) -21.8928 estimate D2E/DX2 ! ! D62 D(43,22,32,30) 112.98 estimate D2E/DX2 ! ! D63 D(43,22,32,65) -127.7566 estimate D2E/DX2 ! ! D64 D(43,22,32,66) -8.0849 estimate D2E/DX2 ! ! D65 D(57,22,32,30) -60.6462 estimate D2E/DX2 ! ! D66 D(57,22,32,65) 58.6172 estimate D2E/DX2 ! ! D67 D(57,22,32,66) 178.2889 estimate D2E/DX2 ! ! D68 D(32,22,43,20) 33.8668 estimate D2E/DX2 ! ! D69 D(32,22,43,35) -144.0297 estimate D2E/DX2 ! ! D70 D(57,22,43,20) -152.5272 estimate D2E/DX2 ! ! D71 D(57,22,43,35) 29.5763 estimate D2E/DX2 ! ! D72 D(58,23,44,26) 2.7975 estimate D2E/DX2 ! ! D73 D(58,23,44,46) -177.8168 estimate D2E/DX2 ! ! D74 D(59,23,44,26) -176.7182 estimate D2E/DX2 ! ! D75 D(59,23,44,46) 2.6675 estimate D2E/DX2 ! ! D76 D(45,24,38,15) 50.7348 estimate D2E/DX2 ! ! D77 D(45,24,38,40) -65.6682 estimate D2E/DX2 ! ! D78 D(45,24,38,79) 169.6505 estimate D2E/DX2 ! ! D79 D(47,24,38,15) -126.4391 estimate D2E/DX2 ! ! D80 D(47,24,38,40) 117.1579 estimate D2E/DX2 ! ! D81 D(47,24,38,79) -7.5235 estimate D2E/DX2 ! ! D82 D(38,24,45,27) 2.6326 estimate D2E/DX2 ! ! D83 D(38,24,45,46) -176.2069 estimate D2E/DX2 ! ! D84 D(47,24,45,27) -179.7025 estimate D2E/DX2 ! ! D85 D(47,24,45,46) 1.4581 estimate D2E/DX2 ! ! D86 D(38,24,47,25) 176.5466 estimate D2E/DX2 ! ! D87 D(38,24,47,83) -2.7946 estimate D2E/DX2 ! ! D88 D(45,24,47,25) -1.1279 estimate D2E/DX2 ! ! D89 D(45,24,47,83) 179.531 estimate D2E/DX2 ! ! D90 D(47,25,46,44) -178.879 estimate D2E/DX2 ! ! D91 D(47,25,46,45) 0.6247 estimate D2E/DX2 ! ! D92 D(46,25,47,24) 0.3083 estimate D2E/DX2 ! ! D93 D(46,25,47,83) 179.6691 estimate D2E/DX2 ! ! D94 D(48,26,44,23) 178.849 estimate D2E/DX2 ! ! D95 D(48,26,44,46) -0.5626 estimate D2E/DX2 ! ! D96 D(44,26,48,27) -0.2834 estimate D2E/DX2 ! ! D97 D(44,26,48,84) 179.9747 estimate D2E/DX2 ! ! D98 D(48,27,45,24) -178.8212 estimate D2E/DX2 ! ! D99 D(48,27,45,46) -0.1033 estimate D2E/DX2 ! ! D100 D(45,27,48,26) 0.6248 estimate D2E/DX2 ! ! D101 D(45,27,48,84) -179.633 estimate D2E/DX2 ! ! D102 D(31,28,29,13) -55.5821 estimate D2E/DX2 ! ! D103 D(31,28,29,42) -178.3664 estimate D2E/DX2 ! ! D104 D(31,28,29,60) 59.2988 estimate D2E/DX2 ! ! D105 D(36,28,29,13) 62.1281 estimate D2E/DX2 ! ! D106 D(36,28,29,42) -60.6562 estimate D2E/DX2 ! ! D107 D(36,28,29,60) 177.009 estimate D2E/DX2 ! ! D108 D(37,28,29,13) -172.7704 estimate D2E/DX2 ! ! D109 D(37,28,29,42) 64.4453 estimate D2E/DX2 ! ! D110 D(37,28,29,60) -57.8895 estimate D2E/DX2 ! ! D111 D(29,28,31,6) 178.4037 estimate D2E/DX2 ! ! D112 D(29,28,31,63) -60.1281 estimate D2E/DX2 ! ! D113 D(29,28,31,64) 57.7039 estimate D2E/DX2 ! ! D114 D(36,28,31,6) 56.994 estimate D2E/DX2 ! ! D115 D(36,28,31,63) 178.4622 estimate D2E/DX2 ! ! D116 D(36,28,31,64) -63.7058 estimate D2E/DX2 ! ! D117 D(37,28,31,6) -61.6237 estimate D2E/DX2 ! ! D118 D(37,28,31,63) 59.8446 estimate D2E/DX2 ! ! D119 D(37,28,31,64) 177.6765 estimate D2E/DX2 ! ! D120 D(29,28,36,74) -53.4943 estimate D2E/DX2 ! ! D121 D(29,28,36,75) -174.2319 estimate D2E/DX2 ! ! D122 D(29,28,36,76) 68.4145 estimate D2E/DX2 ! ! D123 D(31,28,36,74) 65.6608 estimate D2E/DX2 ! ! D124 D(31,28,36,75) -55.0768 estimate D2E/DX2 ! ! D125 D(31,28,36,76) -172.4303 estimate D2E/DX2 ! ! D126 D(37,28,36,74) -178.6304 estimate D2E/DX2 ! ! D127 D(37,28,36,75) 60.6321 estimate D2E/DX2 ! ! D128 D(37,28,36,76) -56.7215 estimate D2E/DX2 ! ! D129 D(29,28,37,73) 60.7665 estimate D2E/DX2 ! ! D130 D(29,28,37,77) -179.2931 estimate D2E/DX2 ! ! D131 D(29,28,37,78) -59.6332 estimate D2E/DX2 ! ! D132 D(31,28,37,73) -57.7858 estimate D2E/DX2 ! ! D133 D(31,28,37,77) 62.1547 estimate D2E/DX2 ! ! D134 D(31,28,37,78) -178.1855 estimate D2E/DX2 ! ! D135 D(36,28,37,73) -173.3674 estimate D2E/DX2 ! ! D136 D(36,28,37,77) -53.4269 estimate D2E/DX2 ! ! D137 D(36,28,37,78) 66.233 estimate D2E/DX2 ! ! D138 D(13,29,42,19) 57.6378 estimate D2E/DX2 ! ! D139 D(13,29,42,21) -121.4964 estimate D2E/DX2 ! ! D140 D(28,29,42,19) -177.4439 estimate D2E/DX2 ! ! D141 D(28,29,42,21) 3.422 estimate D2E/DX2 ! ! D142 D(60,29,42,19) -54.4907 estimate D2E/DX2 ! ! D143 D(60,29,42,21) 126.3751 estimate D2E/DX2 ! ! D144 D(1,30,32,22) 179.1444 estimate D2E/DX2 ! ! D145 D(1,30,32,65) 61.8196 estimate D2E/DX2 ! ! D146 D(1,30,32,66) -57.5868 estimate D2E/DX2 ! ! D147 D(61,30,32,22) -60.8538 estimate D2E/DX2 ! ! D148 D(61,30,32,65) -178.1786 estimate D2E/DX2 ! ! D149 D(61,30,32,66) 62.415 estimate D2E/DX2 ! ! D150 D(62,30,32,22) 58.621 estimate D2E/DX2 ! ! D151 D(62,30,32,65) -58.7038 estimate D2E/DX2 ! ! D152 D(62,30,32,66) -178.1102 estimate D2E/DX2 ! ! D153 D(21,33,35,43) 175.7456 estimate D2E/DX2 ! ! D154 D(21,33,35,71) -60.7381 estimate D2E/DX2 ! ! D155 D(21,33,35,72) 56.2127 estimate D2E/DX2 ! ! D156 D(67,33,35,43) -67.088 estimate D2E/DX2 ! ! D157 D(67,33,35,71) 56.4283 estimate D2E/DX2 ! ! D158 D(67,33,35,72) 173.3791 estimate D2E/DX2 ! ! D159 D(68,33,35,43) 52.5274 estimate D2E/DX2 ! ! D160 D(68,33,35,71) 176.0437 estimate D2E/DX2 ! ! D161 D(68,33,35,72) -67.0055 estimate D2E/DX2 ! ! D162 D(7,34,39,15) 74.8989 estimate D2E/DX2 ! ! D163 D(7,34,39,41) -164.9875 estimate D2E/DX2 ! ! D164 D(7,34,39,80) -41.8928 estimate D2E/DX2 ! ! D165 D(69,34,39,15) -47.4489 estimate D2E/DX2 ! ! D166 D(69,34,39,41) 72.6648 estimate D2E/DX2 ! ! D167 D(69,34,39,80) -164.2406 estimate D2E/DX2 ! ! D168 D(70,34,39,15) -165.2039 estimate D2E/DX2 ! ! D169 D(70,34,39,41) -45.0903 estimate D2E/DX2 ! ! D170 D(70,34,39,80) 78.0044 estimate D2E/DX2 ! ! D171 D(33,35,43,20) -176.1583 estimate D2E/DX2 ! ! D172 D(33,35,43,22) 1.8067 estimate D2E/DX2 ! ! D173 D(71,35,43,20) 59.691 estimate D2E/DX2 ! ! D174 D(71,35,43,22) -122.344 estimate D2E/DX2 ! ! D175 D(72,35,43,20) -55.7049 estimate D2E/DX2 ! ! D176 D(72,35,43,22) 122.2601 estimate D2E/DX2 ! ! D177 D(15,38,40,14) 156.5823 estimate D2E/DX2 ! ! D178 D(15,38,40,41) 31.7747 estimate D2E/DX2 ! ! D179 D(15,38,40,81) -85.0621 estimate D2E/DX2 ! ! D180 D(24,38,40,14) -84.4715 estimate D2E/DX2 ! ! D181 D(24,38,40,41) 150.7209 estimate D2E/DX2 ! ! D182 D(24,38,40,81) 33.8841 estimate D2E/DX2 ! ! D183 D(79,38,40,14) 40.9516 estimate D2E/DX2 ! ! D184 D(79,38,40,41) -83.856 estimate D2E/DX2 ! ! D185 D(79,38,40,81) 159.3072 estimate D2E/DX2 ! ! D186 D(15,39,41,8) -135.6855 estimate D2E/DX2 ! ! D187 D(15,39,41,40) -9.1318 estimate D2E/DX2 ! ! D188 D(15,39,41,82) 103.2137 estimate D2E/DX2 ! ! D189 D(34,39,41,8) 101.3944 estimate D2E/DX2 ! ! D190 D(34,39,41,40) -132.0519 estimate D2E/DX2 ! ! D191 D(34,39,41,82) -19.7064 estimate D2E/DX2 ! ! D192 D(80,39,41,8) -21.0402 estimate D2E/DX2 ! ! D193 D(80,39,41,40) 105.5135 estimate D2E/DX2 ! ! D194 D(80,39,41,82) -142.141 estimate D2E/DX2 ! ! D195 D(14,40,41,8) -14.074 estimate D2E/DX2 ! ! D196 D(14,40,41,39) -138.2147 estimate D2E/DX2 ! ! D197 D(14,40,41,82) 104.7295 estimate D2E/DX2 ! ! D198 D(38,40,41,8) 110.5617 estimate D2E/DX2 ! ! D199 D(38,40,41,39) -13.5791 estimate D2E/DX2 ! ! D200 D(38,40,41,82) -130.6349 estimate D2E/DX2 ! ! D201 D(81,40,41,8) -132.8319 estimate D2E/DX2 ! ! D202 D(81,40,41,39) 103.0274 estimate D2E/DX2 ! ! D203 D(81,40,41,82) -14.0284 estimate D2E/DX2 ! ! D204 D(23,44,46,25) 1.125 estimate D2E/DX2 ! ! D205 D(23,44,46,45) -178.3384 estimate D2E/DX2 ! ! D206 D(26,44,46,25) -179.4812 estimate D2E/DX2 ! ! D207 D(26,44,46,45) 1.0554 estimate D2E/DX2 ! ! D208 D(24,45,46,25) -1.3384 estimate D2E/DX2 ! ! D209 D(24,45,46,44) 178.2447 estimate D2E/DX2 ! ! D210 D(27,45,46,25) 179.675 estimate D2E/DX2 ! ! D211 D(27,45,46,44) -0.7419 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Number of steps in this run= 457 maximum allowed number of steps= 504. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H36N7O16P3S)] Deg. of freedom 246 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 12.007244 1.302165 2.978577 2 15 0 -0.231287 -0.547110 -1.964238 3 15 0 -2.133466 -2.336741 -1.992172 4 15 0 -6.067707 -3.112631 1.838775 5 8 0 -0.761689 -1.897266 -2.040366 6 8 0 1.161571 -0.792188 -1.699361 7 8 0 -2.767426 -1.704927 -0.845320 8 8 0 -6.155708 -1.651002 1.928827 9 8 0 -0.727076 0.279757 -0.884763 10 8 0 -2.152039 -3.764788 -1.797180 11 8 0 -6.732577 -3.738306 2.949733 12 8 0 -6.626008 -3.616761 0.606560 13 8 0 3.609062 -1.349903 1.574566 14 8 0 -6.932478 0.912486 2.554598 15 8 0 -3.882830 0.658490 0.655316 16 8 0 -0.300178 0.145627 -3.223505 17 8 0 -2.780376 -2.037460 -3.247106 18 8 0 -4.699230 -3.562372 1.899656 19 8 0 6.027059 -2.573981 1.407628 20 8 0 8.577620 2.591919 -0.974439 21 7 0 6.248588 -1.432384 -0.433819 22 7 0 9.743826 0.862348 -0.280663 23 7 0 -4.073844 6.892602 -0.677048 24 7 0 -4.536921 2.782808 1.335901 25 7 0 -4.060076 4.952979 1.634045 26 7 0 -4.748392 5.108401 -1.974121 27 7 0 -5.018694 2.949372 -1.075834 28 6 0 3.329331 -1.302495 -0.877890 29 6 0 4.050911 -1.972349 0.361881 30 6 0 10.735503 0.684953 1.861206 31 6 0 1.779211 -1.388427 -0.670247 32 6 0 10.740606 1.424719 0.504329 33 6 0 7.519400 -0.888993 -0.348173 34 6 0 -4.049861 -1.413472 -0.677478 35 6 0 7.445210 0.600762 -0.792544 36 6 0 3.675303 0.222889 -1.019310 37 6 0 3.649744 -2.079105 -2.206372 38 6 0 -4.685320 1.376426 1.599673 39 6 0 -4.311748 -0.704101 0.670941 40 6 0 -6.090916 0.763868 1.414691 41 6 0 -5.827039 -0.709930 1.018175 42 6 0 5.506736 -2.004542 0.455477 43 6 0 8.645459 1.401615 -0.694573 44 6 0 -4.388080 5.624718 -0.767941 45 6 0 -4.672120 3.413511 0.153114 46 6 0 -4.356361 4.759560 0.341546 47 6 0 -4.180191 3.744490 2.214613 48 6 0 -5.063991 3.794869 -2.139746 49 1 0 11.623022 0.440149 3.957796 50 1 0 -0.298665 1.015390 -0.658074 51 1 0 -1.931923 -4.306040 -2.454632 52 1 0 -6.393518 -3.660462 3.758018 53 1 0 -6.264191 -4.314556 0.207833 54 1 0 3.956850 -1.894337 2.312464 55 1 0 -7.079320 1.878211 2.636923 56 1 0 5.849507 -1.289210 -1.259807 57 1 0 9.844160 -0.049329 -0.464639 58 1 0 -4.135583 7.445357 -1.429376 59 1 0 -3.780575 7.248933 0.136505 60 1 0 3.715478 -3.013234 0.418384 61 1 0 9.769373 0.809864 2.357565 62 1 0 10.906186 -0.384884 1.717626 63 1 0 1.464038 -2.435129 -0.590938 64 1 0 1.484709 -0.900331 0.265050 65 1 0 11.691024 1.277444 -0.011230 66 1 0 10.602012 2.497507 0.671274 67 1 0 8.162513 -1.449018 -1.030452 68 1 0 7.934961 -0.963583 0.661215 69 1 0 -4.410442 -0.756039 -1.475061 70 1 0 -4.614788 -2.348208 -0.722019 71 1 0 7.094125 0.648508 -1.828403 72 1 0 6.702375 1.098065 -0.159525 73 1 0 3.303066 -3.113726 -2.152424 74 1 0 3.478307 0.766444 -0.092512 75 1 0 3.106696 0.717783 -1.808887 76 1 0 4.704631 0.401280 -1.297148 77 1 0 3.167738 -1.619809 -3.072062 78 1 0 4.705669 -2.126395 -2.459139 79 1 0 -4.335274 1.145655 2.613925 80 1 0 -3.725445 -1.183867 1.463826 81 1 0 -6.596814 1.275978 0.589372 82 1 0 -6.447392 -0.885568 0.128935 83 1 0 -4.005210 3.594265 3.210557 84 1 0 -5.330005 3.444215 -3.059878 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0676655 0.0184255 0.0166059 808 basis functions, 1584 primitive gaussians, 808 cartesian basis functions 200 alpha electrons 200 beta electrons nuclear repulsion energy 7506.0426290702 Hartrees. NAtoms= 84 NActive= 84 NUniq= 84 SFac= 1.00D+00 NAtFMM= 60 Big=T Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) (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) (A) (A) (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) = -3830.78621138 A.U. after 15 cycles Convg = 0.4331D-08 -V/T = 2.0049 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) (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) (A) (A) (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 -- -88.88239 -77.21807 -77.21710 -77.21179 -19.22322 Alpha occ. eigenvalues -- -19.20839 -19.19854 -19.19688 -19.19276 -19.19239 Alpha occ. eigenvalues -- -19.19087 -19.17810 -19.17692 -19.17373 -19.15948 Alpha occ. eigenvalues -- -19.11341 -19.10296 -19.05359 -19.05039 -19.04762 Alpha occ. eigenvalues -- -14.41975 -14.36705 -14.36306 -14.35072 -14.33115 Alpha occ. eigenvalues -- -14.31504 -14.31275 -10.30698 -10.28687 -10.28659 Alpha occ. eigenvalues -- -10.28218 -10.27183 -10.26932 -10.26019 -10.25985 Alpha occ. eigenvalues -- -10.25887 -10.25774 -10.25613 -10.25511 -10.24673 Alpha occ. eigenvalues -- -10.24340 -10.24072 -10.23363 -10.23200 -10.20837 Alpha occ. eigenvalues -- -10.20745 -10.19880 -10.18592 -7.94612 -6.67979 Alpha occ. eigenvalues -- -6.67784 -6.67353 -5.91105 -5.90774 -5.90020 Alpha occ. eigenvalues -- -4.84365 -4.84250 -4.84131 -4.84077 -4.83924 Alpha occ. eigenvalues -- -4.83777 -4.83774 -4.83671 -4.83220 -1.22551 Alpha occ. eigenvalues -- -1.18883 -1.16761 -1.12853 -1.12185 -1.11710 Alpha occ. eigenvalues -- -1.11498 -1.10340 -1.08258 -1.06572 -1.04890 Alpha occ. eigenvalues -- -1.04749 -1.04429 -1.02372 -0.98430 -0.96824 Alpha occ. eigenvalues -- -0.96177 -0.93988 -0.93595 -0.93290 -0.93288 Alpha occ. eigenvalues -- -0.91138 -0.84376 -0.83597 -0.82353 -0.82171 Alpha occ. eigenvalues -- -0.80165 -0.79876 -0.76821 -0.76485 -0.75025 Alpha occ. eigenvalues -- -0.73939 -0.72339 -0.71729 -0.71302 -0.70608 Alpha occ. eigenvalues -- -0.68680 -0.68451 -0.67626 -0.66620 -0.65940 Alpha occ. eigenvalues -- -0.65313 -0.64347 -0.63907 -0.63319 -0.62669 Alpha occ. eigenvalues -- -0.62393 -0.61567 -0.60686 -0.59853 -0.58423 Alpha occ. eigenvalues -- -0.57187 -0.56964 -0.56541 -0.54728 -0.54210 Alpha occ. eigenvalues -- -0.53746 -0.53570 -0.52715 -0.52452 -0.52260 Alpha occ. eigenvalues -- -0.51885 -0.50978 -0.50794 -0.50578 -0.49898 Alpha occ. eigenvalues -- -0.49749 -0.49380 -0.48863 -0.48338 -0.48132 Alpha occ. eigenvalues -- -0.47759 -0.47449 -0.47352 -0.46551 -0.46162 Alpha occ. eigenvalues -- -0.45985 -0.45507 -0.45375 -0.44868 -0.44583 Alpha occ. eigenvalues -- -0.44505 -0.44332 -0.43337 -0.43262 -0.43163 Alpha occ. eigenvalues -- -0.42751 -0.42667 -0.41849 -0.41337 -0.41151 Alpha occ. eigenvalues -- -0.40995 -0.40528 -0.39977 -0.39885 -0.39634 Alpha occ. eigenvalues -- -0.39576 -0.39324 -0.38995 -0.38496 -0.38313 Alpha occ. eigenvalues -- -0.37896 -0.36631 -0.35878 -0.35604 -0.34951 Alpha occ. eigenvalues -- -0.34910 -0.34572 -0.34498 -0.34468 -0.33947 Alpha occ. eigenvalues -- -0.33430 -0.33021 -0.32764 -0.32425 -0.31781 Alpha occ. eigenvalues -- -0.30828 -0.30732 -0.29565 -0.29440 -0.27874 Alpha occ. eigenvalues -- -0.27323 -0.26754 -0.26248 -0.26186 -0.25915 Alpha occ. eigenvalues -- -0.25860 -0.25763 -0.25706 -0.25135 -0.25083 Alpha occ. eigenvalues -- -0.24625 -0.24487 -0.24161 -0.22150 -0.21282 Alpha virt. eigenvalues -- -0.02556 0.00246 0.00269 0.00925 0.01310 Alpha virt. eigenvalues -- 0.02696 0.03691 0.04337 0.04842 0.05449 Alpha virt. eigenvalues -- 0.06527 0.07091 0.07585 0.07955 0.08094 Alpha virt. eigenvalues -- 0.08294 0.09206 0.09627 0.10252 0.10423 Alpha virt. eigenvalues -- 0.11055 0.11150 0.11577 0.11727 0.12034 Alpha virt. eigenvalues -- 0.12649 0.12890 0.13001 0.13245 0.13533 Alpha virt. eigenvalues -- 0.14204 0.14315 0.14838 0.14879 0.15093 Alpha virt. eigenvalues -- 0.15264 0.15348 0.15588 0.15847 0.16171 Alpha virt. eigenvalues -- 0.16565 0.16598 0.16888 0.17094 0.17300 Alpha virt. eigenvalues -- 0.17492 0.18274 0.18564 0.18723 0.18950 Alpha virt. eigenvalues -- 0.19416 0.19745 0.19911 0.20123 0.20725 Alpha virt. eigenvalues -- 0.21119 0.21719 0.22093 0.22404 0.22696 Alpha virt. eigenvalues -- 0.22877 0.23055 0.23150 0.23441 0.23806 Alpha virt. eigenvalues -- 0.24211 0.24603 0.25206 0.25400 0.26231 Alpha virt. eigenvalues -- 0.26970 0.27368 0.27888 0.28445 0.29118 Alpha virt. eigenvalues -- 0.29508 0.30044 0.30141 0.32026 0.32166 Alpha virt. eigenvalues -- 0.32775 0.33011 0.33912 0.34384 0.34587 Alpha virt. eigenvalues -- 0.35088 0.35502 0.36684 0.37106 0.37667 Alpha virt. eigenvalues -- 0.38001 0.38104 0.38278 0.39366 0.39571 Alpha virt. eigenvalues -- 0.39902 0.40205 0.41504 0.41597 0.42803 Alpha virt. eigenvalues -- 0.43190 0.43477 0.44441 0.45286 0.46097 Alpha virt. eigenvalues -- 0.46218 0.47001 0.47888 0.48117 0.48565 Alpha virt. eigenvalues -- 0.49129 0.49336 0.50444 0.50739 0.51071 Alpha virt. eigenvalues -- 0.51969 0.52248 0.52855 0.53735 0.54235 Alpha virt. eigenvalues -- 0.54714 0.54868 0.56143 0.56516 0.56870 Alpha virt. eigenvalues -- 0.57242 0.57563 0.58288 0.58460 0.58552 Alpha virt. eigenvalues -- 0.58663 0.59359 0.59956 0.60318 0.60536 Alpha virt. eigenvalues -- 0.60800 0.61075 0.61603 0.61915 0.62424 Alpha virt. eigenvalues -- 0.62745 0.62900 0.63238 0.63530 0.63795 Alpha virt. eigenvalues -- 0.64231 0.64317 0.64844 0.66409 0.66621 Alpha virt. eigenvalues -- 0.67120 0.67194 0.67984 0.68313 0.68668 Alpha virt. eigenvalues -- 0.69464 0.69892 0.69914 0.70515 0.71371 Alpha virt. eigenvalues -- 0.71901 0.72168 0.72583 0.72954 0.73257 Alpha virt. eigenvalues -- 0.73550 0.73632 0.74214 0.74747 0.75284 Alpha virt. eigenvalues -- 0.75551 0.75896 0.76388 0.76636 0.77368 Alpha virt. eigenvalues -- 0.77569 0.78721 0.78923 0.79438 0.79706 Alpha virt. eigenvalues -- 0.79815 0.80296 0.80848 0.81180 0.81578 Alpha virt. eigenvalues -- 0.81590 0.81871 0.82987 0.83228 0.83336 Alpha virt. eigenvalues -- 0.83384 0.84116 0.84273 0.84638 0.85040 Alpha virt. eigenvalues -- 0.85081 0.85547 0.85597 0.85776 0.85942 Alpha virt. eigenvalues -- 0.86496 0.87289 0.87732 0.87891 0.88062 Alpha virt. eigenvalues -- 0.88578 0.88699 0.89235 0.89506 0.89749 Alpha virt. eigenvalues -- 0.90014 0.90147 0.90326 0.90455 0.90811 Alpha virt. eigenvalues -- 0.91216 0.91529 0.91675 0.92096 0.92869 Alpha virt. eigenvalues -- 0.93177 0.93423 0.93531 0.94389 0.94575 Alpha virt. eigenvalues -- 0.94849 0.96157 0.96264 0.96756 0.97189 Alpha virt. eigenvalues -- 0.97404 0.97626 0.97701 0.97851 0.98145 Alpha virt. eigenvalues -- 0.98303 0.98871 0.99274 0.99794 1.00270 Alpha virt. eigenvalues -- 1.00699 1.00945 1.01070 1.01464 1.02093 Alpha virt. eigenvalues -- 1.02447 1.02859 1.03889 1.04478 1.04795 Alpha virt. eigenvalues -- 1.05432 1.06080 1.06255 1.06768 1.07226 Alpha virt. eigenvalues -- 1.07878 1.08430 1.08711 1.09620 1.09807 Alpha virt. eigenvalues -- 1.10389 1.10859 1.11580 1.11683 1.12780 Alpha virt. eigenvalues -- 1.13243 1.13973 1.14586 1.15300 1.15554 Alpha virt. eigenvalues -- 1.15893 1.16108 1.16332 1.16686 1.17442 Alpha virt. eigenvalues -- 1.18158 1.18417 1.19058 1.19287 1.19996 Alpha virt. eigenvalues -- 1.20492 1.21519 1.21977 1.22603 1.23920 Alpha virt. eigenvalues -- 1.24474 1.25167 1.25697 1.26600 1.27069 Alpha virt. eigenvalues -- 1.27272 1.27908 1.28054 1.28519 1.28640 Alpha virt. eigenvalues -- 1.28734 1.29438 1.30342 1.31058 1.31298 Alpha virt. eigenvalues -- 1.31686 1.32246 1.32845 1.33614 1.34251 Alpha virt. eigenvalues -- 1.34666 1.35585 1.35813 1.36064 1.36427 Alpha virt. eigenvalues -- 1.36449 1.38021 1.38764 1.39190 1.39718 Alpha virt. eigenvalues -- 1.40070 1.41776 1.42218 1.42699 1.43156 Alpha virt. eigenvalues -- 1.43946 1.44541 1.45004 1.45915 1.46036 Alpha virt. eigenvalues -- 1.47076 1.47358 1.47847 1.48718 1.49087 Alpha virt. eigenvalues -- 1.51342 1.51906 1.52321 1.52523 1.53467 Alpha virt. eigenvalues -- 1.54187 1.55155 1.55294 1.57404 1.57510 Alpha virt. eigenvalues -- 1.58711 1.59795 1.60811 1.61065 1.61784 Alpha virt. eigenvalues -- 1.62137 1.62390 1.62771 1.63806 1.64030 Alpha virt. eigenvalues -- 1.64375 1.64754 1.66174 1.67373 1.67642 Alpha virt. eigenvalues -- 1.68117 1.68845 1.69341 1.69750 1.70230 Alpha virt. eigenvalues -- 1.70875 1.71253 1.72859 1.73239 1.73347 Alpha virt. eigenvalues -- 1.73658 1.74787 1.75410 1.75577 1.75842 Alpha virt. eigenvalues -- 1.76464 1.76891 1.77249 1.77357 1.78236 Alpha virt. eigenvalues -- 1.79028 1.79181 1.80030 1.80371 1.80634 Alpha virt. eigenvalues -- 1.81372 1.81621 1.82364 1.82950 1.83131 Alpha virt. eigenvalues -- 1.83235 1.83459 1.84576 1.85320 1.85778 Alpha virt. eigenvalues -- 1.86597 1.87294 1.87661 1.87821 1.88526 Alpha virt. eigenvalues -- 1.89057 1.89327 1.89704 1.90063 1.90386 Alpha virt. eigenvalues -- 1.91109 1.91279 1.91701 1.92244 1.93113 Alpha virt. eigenvalues -- 1.93538 1.94005 1.94422 1.94513 1.94757 Alpha virt. eigenvalues -- 1.95631 1.96715 1.96747 1.96948 1.98002 Alpha virt. eigenvalues -- 1.98212 1.99117 1.99478 2.00474 2.00773 Alpha virt. eigenvalues -- 2.01484 2.02267 2.02838 2.03993 2.04948 Alpha virt. eigenvalues -- 2.05299 2.06592 2.07168 2.07656 2.07978 Alpha virt. eigenvalues -- 2.09408 2.09894 2.10890 2.11856 2.12674 Alpha virt. eigenvalues -- 2.12825 2.13237 2.13392 2.14305 2.15365 Alpha virt. eigenvalues -- 2.16470 2.16872 2.17231 2.17858 2.18168 Alpha virt. eigenvalues -- 2.18746 2.19047 2.19662 2.19814 2.20290 Alpha virt. eigenvalues -- 2.20928 2.21757 2.22471 2.22765 2.23461 Alpha virt. eigenvalues -- 2.23764 2.24338 2.24760 2.24857 2.26088 Alpha virt. eigenvalues -- 2.26217 2.27386 2.27885 2.28484 2.28997 Alpha virt. eigenvalues -- 2.30290 2.30941 2.31017 2.31269 2.31730 Alpha virt. eigenvalues -- 2.32319 2.32725 2.33580 2.34222 2.35446 Alpha virt. eigenvalues -- 2.37075 2.37567 2.37778 2.38121 2.39970 Alpha virt. eigenvalues -- 2.40760 2.41202 2.41976 2.43180 2.44383 Alpha virt. eigenvalues -- 2.44724 2.45096 2.46882 2.47916 2.48298 Alpha virt. eigenvalues -- 2.49147 2.50127 2.50464 2.50684 2.51924 Alpha virt. eigenvalues -- 2.52968 2.53970 2.54404 2.56253 2.57081 Alpha virt. eigenvalues -- 2.58157 2.58649 2.58899 2.60047 2.60896 Alpha virt. eigenvalues -- 2.61260 2.63357 2.63738 2.64486 2.65143 Alpha virt. eigenvalues -- 2.65205 2.66698 2.66963 2.67877 2.68737 Alpha virt. eigenvalues -- 2.69269 2.69555 2.71094 2.72954 2.73861 Alpha virt. eigenvalues -- 2.74335 2.75220 2.75680 2.76197 2.77034 Alpha virt. eigenvalues -- 2.77563 2.77942 2.78850 2.79939 2.80394 Alpha virt. eigenvalues -- 2.81428 2.83295 2.84280 2.85331 2.86692 Alpha virt. eigenvalues -- 2.88044 2.88898 2.90621 2.90990 2.92023 Alpha virt. eigenvalues -- 2.94404 2.95316 2.95911 2.97413 2.98517 Alpha virt. eigenvalues -- 2.99300 3.00146 3.01137 3.02803 3.04589 Alpha virt. eigenvalues -- 3.06640 3.06732 3.08550 3.11598 3.14112 Alpha virt. eigenvalues -- 3.22977 3.24539 3.27593 3.33709 3.42819 Alpha virt. eigenvalues -- 3.44092 3.48923 3.49007 3.75573 3.77660 Alpha virt. eigenvalues -- 3.79555 3.80170 3.81126 3.81710 3.89273 Alpha virt. eigenvalues -- 3.89594 3.91206 3.96297 4.00756 4.02505 Alpha virt. eigenvalues -- 4.03225 4.04742 4.07104 4.07782 4.11499 Alpha virt. eigenvalues -- 4.11781 4.12987 4.14041 4.16540 4.18932 Alpha virt. eigenvalues -- 4.19617 4.20356 4.21673 4.21948 4.23763 Alpha virt. eigenvalues -- 4.25409 4.29976 4.30713 4.32935 4.33644 Alpha virt. eigenvalues -- 4.33991 4.36279 4.38451 4.40872 4.41759 Alpha virt. eigenvalues -- 4.47230 4.52985 4.60928 4.62217 4.62889 Alpha virt. eigenvalues -- 4.71503 4.75284 4.76515 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 S -0.059528 2 P 0.850861 3 P 0.852337 4 P 0.873843 5 O -0.301716 6 O -0.345233 7 O -0.392098 8 O -0.393888 9 O -0.532868 10 O -0.490413 11 O -0.478301 12 O -0.535353 13 O -0.636780 14 O -0.620858 15 O -0.500941 16 O -0.519562 17 O -0.572967 18 O -0.632604 19 O -0.545175 20 O -0.514099 21 N -0.542221 22 N -0.543937 23 N -0.728786 24 N -0.486477 25 N -0.546530 26 N -0.536559 27 N -0.543145 28 C 0.025413 29 C 0.068635 30 C -0.425921 31 C -0.063099 32 C -0.149960 33 C -0.167111 34 C -0.057440 35 C -0.375907 36 C -0.498134 37 C -0.496573 38 C 0.258675 39 C 0.107703 40 C 0.079237 41 C 0.059095 42 C 0.568816 43 C 0.567220 44 C 0.479621 45 C 0.520183 46 C 0.217944 47 C 0.184544 48 C 0.183772 49 H 0.096229 50 H 0.454133 51 H 0.451748 52 H 0.452199 53 H 0.452110 54 H 0.409903 55 H 0.402948 56 H 0.325711 57 H 0.326572 58 H 0.342883 59 H 0.351009 60 H 0.140653 61 H 0.186605 62 H 0.169600 63 H 0.137125 64 H 0.159475 65 H 0.165377 66 H 0.206769 67 H 0.145684 68 H 0.188127 69 H 0.199303 70 H 0.157631 71 H 0.174751 72 H 0.206065 73 H 0.153254 74 H 0.166511 75 H 0.188478 76 H 0.145410 77 H 0.201542 78 H 0.144533 79 H 0.155631 80 H 0.190331 81 H 0.177916 82 H 0.171888 83 H 0.167922 84 H 0.170261 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 S 0.036701 2 P 0.850861 3 P 0.852337 4 P 0.873843 5 O -0.301716 6 O -0.345233 7 O -0.392098 8 O -0.393888 9 O -0.078735 10 O -0.038664 11 O -0.026102 12 O -0.083244 13 O -0.226877 14 O -0.217910 15 O -0.500941 16 O -0.519562 17 O -0.572967 18 O -0.632604 19 O -0.545175 20 O -0.514099 21 N -0.216511 22 N -0.217365 23 N -0.034894 24 N -0.486477 25 N -0.546530 26 N -0.536559 27 N -0.543145 28 C 0.025413 29 C 0.209288 30 C -0.069715 31 C 0.233502 32 C 0.222186 33 C 0.166701 34 C 0.299493 35 C 0.004909 36 C 0.002265 37 C 0.002756 38 C 0.414306 39 C 0.298034 40 C 0.257153 41 C 0.230983 42 C 0.568816 43 C 0.567220 44 C 0.479621 45 C 0.520183 46 C 0.217944 47 C 0.352466 48 C 0.354033 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 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 62110.0567 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.8572 Y= -3.8036 Z= 5.9246 Tot= 7.0925 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Internal Forces: Max 0.221103423 RMS 0.033227364 Step number 1 out of a maximum of 457 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 0.00230 Eigenvalues --- 0.00230 0.00230 0.00299 0.00345 0.00944 Eigenvalues --- 0.01181 0.01256 0.01306 0.01365 0.01477 Eigenvalues --- 0.01802 0.01853 0.01893 0.02041 0.02100 Eigenvalues --- 0.02165 0.02168 0.02216 0.02219 0.02255 Eigenvalues --- 0.02298 0.02351 0.02365 0.02379 0.02385 Eigenvalues --- 0.02394 0.02411 0.02483 0.02673 0.02890 Eigenvalues --- 0.02890 0.02968 0.03124 0.03124 0.03595 Eigenvalues --- 0.03805 0.04001 0.04021 0.04298 0.04617 Eigenvalues --- 0.04622 0.04825 0.04882 0.04905 0.04933 Eigenvalues --- 0.05008 0.05034 0.05053 0.05109 0.05172 Eigenvalues --- 0.05176 0.05179 0.05188 0.05283 0.05334 Eigenvalues --- 0.05359 0.05363 0.05432 0.05433 0.05478 Eigenvalues --- 0.05481 0.05511 0.05513 0.05545 0.05549 Eigenvalues --- 0.05556 0.05640 0.05647 0.05731 0.05754 Eigenvalues --- 0.05937 0.06088 0.06333 0.07629 0.08833 Eigenvalues --- 0.09044 0.09194 0.09233 0.10415 0.10870 Eigenvalues --- 0.11439 0.11673 0.11868 0.12439 0.12540 Eigenvalues --- 0.12582 0.12655 0.13445 0.13717 0.13764 Eigenvalues --- 0.13832 0.13891 0.14060 0.14207 0.14494 Eigenvalues --- 0.14640 0.14762 0.14856 0.15516 0.15555 Eigenvalues --- 0.15954 0.15966 0.15999 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 0.16000 0.16000 0.16176 Eigenvalues --- 0.16734 0.16937 0.19243 0.19477 0.19943 Eigenvalues --- 0.20236 0.21830 0.21883 0.21918 0.21949 Eigenvalues --- 0.22014 0.22016 0.22039 0.22081 0.22117 Eigenvalues --- 0.22332 0.22463 0.22682 0.22782 0.22837 Eigenvalues --- 0.23226 0.23646 0.24886 0.24961 0.24988 Eigenvalues --- 0.24990 0.24996 0.24998 0.24999 0.24999 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25013 0.25662 0.25875 0.25969 Eigenvalues --- 0.25979 0.26309 0.26857 0.27115 0.27691 Eigenvalues --- 0.27996 0.28042 0.33862 0.33961 0.34058 Eigenvalues --- 0.34129 0.34200 0.34204 0.34225 0.34235 Eigenvalues --- 0.34266 0.34275 0.34297 0.34340 0.34430 Eigenvalues --- 0.34457 0.34486 0.34526 0.34543 0.34569 Eigenvalues --- 0.34570 0.34624 0.34671 0.35187 0.35875 Eigenvalues --- 0.37066 0.38412 0.38744 0.38975 0.39781 Eigenvalues --- 0.39823 0.40572 0.41764 0.43216 0.43974 Eigenvalues --- 0.44341 0.47700 0.48242 0.49364 0.50077 Eigenvalues --- 0.50869 0.51241 0.51329 0.51913 0.52856 Eigenvalues --- 0.53085 0.54988 0.55601 0.56466 0.57167 Eigenvalues --- 0.60508 0.61071 0.61107 0.61136 0.62853 Eigenvalues --- 0.64648 0.69544 0.69546 0.76509 0.76646 Eigenvalues --- 0.76973 0.77105 0.88715 0.93033 0.93356 Eigenvalues --- 0.93839 0.94789 0.97139 0.98819 0.99026 Eigenvalues --- 0.99710 0.99876 0.99950 1.01080 1.01097 Eigenvalues --- 1.015191000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Quadratic step=2.290D+00 exceeds max=3.000D-01 adjusted using Lamda=-1.559D+00. Angle between NR and scaled steps= 57.10 degrees. Angle between quadratic step and forces= 6.96 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11486924 RMS(Int)= 0.00052952 Iteration 2 RMS(Cart)= 0.00253715 RMS(Int)= 0.00002433 Iteration 3 RMS(Cart)= 0.00000243 RMS(Int)= 0.00002432 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002432 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.40507 0.02196 0.00000 0.01207 0.01207 3.41715 R2 2.57000 -0.00515 0.00000 -0.00285 -0.00285 2.56715 R3 2.74501 0.20020 0.00000 0.07986 0.07986 2.82487 R4 2.71903 0.20131 0.00000 0.07833 0.07833 2.79736 R5 2.73507 0.17193 0.00000 0.06795 0.06795 2.80302 R6 2.71909 0.06083 0.00000 0.02367 0.02367 2.74277 R7 2.72359 0.22110 0.00000 0.08642 0.08642 2.81001 R8 2.74912 0.14370 0.00000 0.05754 0.05754 2.80667 R9 2.72388 0.18575 0.00000 0.07262 0.07262 2.79651 R10 2.72731 0.06314 0.00000 0.02477 0.02477 2.75208 R11 2.77231 0.13331 0.00000 0.05450 0.05450 2.82681 R12 2.71736 0.19009 0.00000 0.07385 0.07385 2.79121 R13 2.72815 0.17655 0.00000 0.06931 0.06931 2.79746 R14 2.72455 0.08795 0.00000 0.03441 0.03441 2.75896 R15 2.53255 0.07110 0.00000 0.03337 0.03337 2.56593 R16 2.50541 0.08747 0.00000 0.04042 0.04042 2.54583 R17 2.55143 0.05678 0.00000 0.02692 0.02692 2.57835 R18 1.66476 0.11315 0.00000 0.04866 0.04866 1.71342 R19 1.66215 0.11622 0.00000 0.04988 0.04988 1.71203 R20 1.66290 0.11529 0.00000 0.04951 0.04951 1.71241 R21 1.66555 0.11177 0.00000 0.04809 0.04809 1.71364 R22 2.70784 0.00066 0.00000 0.00034 0.00034 2.70817 R23 1.85334 -0.00829 0.00000 -0.00400 -0.00400 1.84933 R24 2.69225 -0.00126 0.00000 -0.00064 -0.00064 2.69161 R25 1.85248 -0.00904 0.00000 -0.00436 -0.00436 1.84811 R26 2.70649 -0.00509 0.00000 -0.00272 -0.00272 2.70377 R27 2.69964 0.00236 0.00000 0.00121 0.00121 2.70085 R28 2.31566 0.02614 0.00000 0.01050 0.01050 2.32616 R29 2.31424 0.01892 0.00000 0.00759 0.00759 2.32183 R30 2.61682 0.05741 0.00000 0.02812 0.02812 2.64495 R31 2.44101 0.08507 0.00000 0.03774 0.03774 2.47874 R32 1.75452 0.09402 0.00000 0.04298 0.04298 1.79750 R33 2.62260 0.05476 0.00000 0.02690 0.02690 2.64950 R34 2.44100 0.09643 0.00000 0.04277 0.04277 2.48377 R35 1.76775 0.08707 0.00000 0.04012 0.04012 1.80787 R36 2.47441 0.04808 0.00000 0.02180 0.02180 2.49621 R37 1.76803 0.08431 0.00000 0.03886 0.03886 1.80689 R38 1.76752 0.08438 0.00000 0.03888 0.03888 1.80640 R39 2.71852 -0.00033 0.00000 -0.00017 -0.00017 2.71835 R40 2.54591 0.02743 0.00000 0.01313 0.01313 2.55904 R41 2.55234 0.03550 0.00000 0.01675 0.01675 2.56909 R42 2.53234 0.04034 0.00000 0.01888 0.01888 2.55122 R43 2.54372 -0.02817 0.00000 -0.01351 -0.01352 2.53021 R44 2.57119 -0.02418 0.00000 -0.01157 -0.01157 2.55962 R45 2.57197 -0.01173 0.00000 -0.00581 -0.00580 2.56617 R46 2.56742 -0.02798 0.00000 -0.01340 -0.01340 2.55402 R47 2.56949 -0.02881 0.00000 -0.01401 -0.01399 2.55550 R48 2.99175 -0.01594 0.00000 -0.00881 -0.00881 2.98294 R49 2.95992 -0.00816 0.00000 -0.00448 -0.00448 2.95545 R50 2.96783 -0.01409 0.00000 -0.00775 -0.00775 2.96008 R51 2.97033 -0.01433 0.00000 -0.00788 -0.00788 2.96245 R52 2.75746 0.05595 0.00000 0.02900 0.02900 2.78646 R53 2.06936 0.00521 0.00000 0.00274 0.00274 2.07210 R54 2.92047 -0.00190 0.00000 -0.00103 -0.00103 2.91943 R55 2.06610 0.00072 0.00000 0.00038 0.00038 2.06648 R56 2.06517 0.00210 0.00000 0.00110 0.00110 2.06627 R57 2.07113 0.00463 0.00000 0.00244 0.00244 2.07357 R58 2.06988 0.00254 0.00000 0.00134 0.00134 2.07121 R59 2.06213 0.00537 0.00000 0.00282 0.00282 2.06495 R60 2.06832 -0.00220 0.00000 -0.00116 -0.00116 2.06717 R61 2.94115 -0.00161 0.00000 -0.00088 -0.00088 2.94027 R62 2.06381 0.00755 0.00000 0.00396 0.00396 2.06777 R63 2.06761 -0.00179 0.00000 -0.00094 -0.00094 2.06667 R64 2.92146 -0.01219 0.00000 -0.00663 -0.00663 2.91483 R65 2.06869 0.00228 0.00000 0.00120 0.00120 2.06989 R66 2.06565 0.00170 0.00000 0.00089 0.00089 2.06654 R67 2.73297 0.05715 0.00000 0.02936 0.02936 2.76233 R68 2.06884 0.00192 0.00000 0.00101 0.00101 2.06985 R69 2.06994 -0.00019 0.00000 -0.00010 -0.00010 2.06984 R70 2.06423 0.00179 0.00000 0.00094 0.00094 2.06517 R71 2.06289 0.00193 0.00000 0.00101 0.00101 2.06390 R72 2.04277 0.00685 0.00000 0.00357 0.00357 2.04634 R73 2.06451 0.00297 0.00000 0.00156 0.00156 2.06607 R74 2.06379 0.00094 0.00000 0.00049 0.00049 2.06428 R75 2.05373 0.00592 0.00000 0.00310 0.00310 2.05683 R76 2.91848 -0.00423 0.00000 -0.00228 -0.00228 2.91620 R77 2.07397 0.00194 0.00000 0.00102 0.00102 2.07499 R78 2.93773 0.00275 0.00000 0.00155 0.00155 2.93928 R79 2.07233 0.00021 0.00000 0.00011 0.00011 2.07244 R80 2.92690 -0.00419 0.00000 -0.00223 -0.00224 2.92467 R81 2.06952 0.00065 0.00000 0.00034 0.00034 2.06986 R82 2.07563 -0.00020 0.00000 -0.00011 -0.00011 2.07553 R83 2.65939 0.00496 0.00000 0.00270 0.00268 2.66207 R84 2.63687 0.00467 0.00000 0.00269 0.00268 2.63955 R85 1.93186 0.04984 0.00000 0.02494 0.02494 1.95680 R86 1.92749 0.05326 0.00000 0.02660 0.02660 1.95409 A1 1.60078 0.01676 0.00000 0.00975 0.00975 1.61054 A2 1.77706 0.01167 0.00000 0.00635 0.00628 1.78334 A3 2.03199 -0.05444 0.00000 -0.03116 -0.03118 2.00081 A4 1.96507 0.01045 0.00000 0.00591 0.00585 1.97092 A5 1.86671 0.00377 0.00000 0.00205 0.00199 1.86870 A6 1.86446 0.01449 0.00000 0.00894 0.00886 1.87332 A7 1.94044 0.01897 0.00000 0.01077 0.01071 1.95115 A8 1.88462 -0.01727 0.00000 -0.01019 -0.01029 1.87434 A9 1.89535 -0.01469 0.00000 -0.00861 -0.00872 1.88663 A10 1.91168 0.01787 0.00000 0.01048 0.01050 1.92218 A11 1.89443 -0.01454 0.00000 -0.00861 -0.00871 1.88572 A12 1.98241 0.00670 0.00000 0.00405 0.00408 1.98649 A13 1.89367 0.02041 0.00000 0.01198 0.01199 1.90567 A14 1.93729 -0.02147 0.00000 -0.01264 -0.01282 1.92447 A15 1.95746 -0.02425 0.00000 -0.01429 -0.01446 1.94300 A16 1.94457 0.00628 0.00000 0.00388 0.00396 1.94853 A17 1.90570 -0.00966 0.00000 -0.00591 -0.00614 1.89956 A18 1.84472 0.03108 0.00000 0.01830 0.01830 1.86302 A19 1.86939 0.02241 0.00000 0.01324 0.01325 1.88264 A20 2.25132 0.04982 0.00000 0.02754 0.02754 2.27887 A21 2.29599 0.00500 0.00000 0.00277 0.00277 2.29875 A22 2.23547 0.00521 0.00000 0.00288 0.00288 2.23835 A23 2.26326 0.00893 0.00000 0.00493 0.00493 2.26819 A24 2.09717 0.00126 0.00000 0.00073 0.00073 2.09790 A25 2.10054 -0.00176 0.00000 -0.00103 -0.00103 2.09951 A26 2.08634 -0.00023 0.00000 -0.00013 -0.00013 2.08620 A27 2.09884 -0.00784 0.00000 -0.00456 -0.00456 2.09428 A28 1.86112 -0.00757 0.00000 -0.00440 -0.00440 1.85671 A29 1.83221 0.00612 0.00000 0.00356 0.00356 1.83577 A30 1.87830 -0.00294 0.00000 -0.00170 -0.00170 1.87660 A31 2.28933 -0.02608 0.00000 -0.01466 -0.01466 2.27467 A32 1.97032 0.01313 0.00000 0.00739 0.00739 1.97770 A33 2.01964 0.01300 0.00000 0.00731 0.00731 2.02695 A34 2.24311 -0.01233 0.00000 -0.00693 -0.00693 2.23619 A35 2.01432 0.00308 0.00000 0.00167 0.00167 2.01599 A36 2.02089 0.00933 0.00000 0.00531 0.00531 2.02621 A37 2.09487 -0.00183 0.00000 -0.00106 -0.00106 2.09381 A38 2.09961 0.00056 0.00000 0.00032 0.00032 2.09994 A39 2.08867 0.00127 0.00000 0.00074 0.00074 2.08941 A40 2.22470 -0.00282 0.00000 -0.00164 -0.00164 2.22306 A41 2.21936 -0.00442 0.00000 -0.00253 -0.00252 2.21683 A42 1.83833 0.00725 0.00000 0.00417 0.00417 1.84250 A43 1.84075 -0.00675 0.00000 -0.00402 -0.00403 1.83671 A44 2.13591 -0.01734 0.00000 -0.00985 -0.00983 2.12608 A45 2.09883 -0.04198 0.00000 -0.02359 -0.02356 2.07527 A46 1.90080 -0.00643 0.00000 -0.00387 -0.00387 1.89692 A47 1.96174 0.00283 0.00000 0.00168 0.00168 1.96342 A48 1.93896 0.00086 0.00000 0.00049 0.00049 1.93945 A49 1.85796 0.00179 0.00000 0.00106 0.00106 1.85903 A50 1.86155 0.00179 0.00000 0.00103 0.00103 1.86258 A51 1.93786 -0.00103 0.00000 -0.00051 -0.00051 1.93734 A52 1.91601 -0.01441 0.00000 -0.00822 -0.00822 1.90779 A53 1.83687 -0.00096 0.00000 -0.00050 -0.00048 1.83639 A54 1.84915 0.00828 0.00000 0.00480 0.00478 1.85393 A55 2.11099 0.01922 0.00000 0.01092 0.01093 2.12191 A56 1.87861 -0.00575 0.00000 -0.00338 -0.00338 1.87523 A57 1.85598 -0.00659 0.00000 -0.00371 -0.00371 1.85227 A58 1.95860 -0.00460 0.00000 -0.00258 -0.00258 1.95602 A59 1.87865 0.00546 0.00000 0.00321 0.00321 1.88186 A60 1.88238 0.00380 0.00000 0.00222 0.00222 1.88460 A61 1.92498 -0.00345 0.00000 -0.00210 -0.00210 1.92288 A62 1.93129 -0.00167 0.00000 -0.00105 -0.00105 1.93023 A63 1.88546 0.00097 0.00000 0.00060 0.00059 1.88605 A64 1.90699 0.00441 0.00000 0.00249 0.00249 1.90948 A65 1.92615 -0.00089 0.00000 -0.00047 -0.00047 1.92568 A66 1.91085 0.00352 0.00000 0.00218 0.00219 1.91304 A67 1.92472 -0.00329 0.00000 -0.00195 -0.00196 1.92276 A68 1.93354 -0.00606 0.00000 -0.00355 -0.00356 1.92998 A69 1.86133 0.00222 0.00000 0.00126 0.00125 1.86258 A70 1.87578 0.01549 0.00000 0.00877 0.00877 1.88455 A71 1.87929 0.00385 0.00000 0.00253 0.00254 1.88183 A72 1.97415 -0.01230 0.00000 -0.00720 -0.00721 1.96694 A73 1.93166 -0.00861 0.00000 -0.00493 -0.00495 1.92671 A74 1.91223 0.00041 0.00000 0.00035 0.00036 1.91259 A75 1.89087 0.00089 0.00000 0.00034 0.00034 1.89121 A76 1.89041 0.01683 0.00000 0.00952 0.00953 1.89994 A77 1.87607 0.00161 0.00000 0.00121 0.00121 1.87727 A78 1.95936 -0.01155 0.00000 -0.00674 -0.00674 1.95262 A79 1.91828 -0.00621 0.00000 -0.00349 -0.00350 1.91478 A80 1.92491 -0.00127 0.00000 -0.00063 -0.00062 1.92429 A81 1.89413 0.00049 0.00000 0.00008 0.00008 1.89421 A82 1.95535 -0.00558 0.00000 -0.00314 -0.00314 1.95222 A83 1.93735 -0.00083 0.00000 -0.00054 -0.00054 1.93680 A84 1.88259 0.00902 0.00000 0.00531 0.00531 1.88790 A85 1.87981 0.00380 0.00000 0.00215 0.00215 1.88196 A86 1.91811 -0.00658 0.00000 -0.00392 -0.00391 1.91419 A87 1.88981 0.00012 0.00000 0.00010 0.00010 1.88991 A88 2.06139 0.00109 0.00000 0.00064 0.00064 2.06203 A89 1.90411 -0.00022 0.00000 -0.00012 -0.00012 1.90400 A90 1.87748 0.00087 0.00000 0.00052 0.00052 1.87800 A91 1.88188 0.00054 0.00000 0.00034 0.00034 1.88222 A92 1.84654 -0.00043 0.00000 -0.00024 -0.00024 1.84630 A93 1.88549 -0.00218 0.00000 -0.00136 -0.00136 1.88413 A94 1.94677 -0.00249 0.00000 -0.00147 -0.00148 1.94529 A95 1.97220 -0.00954 0.00000 -0.00554 -0.00554 1.96666 A96 1.97490 0.00023 0.00000 0.00015 0.00015 1.97505 A97 1.86937 0.00566 0.00000 0.00326 0.00326 1.87263 A98 1.88355 0.00063 0.00000 0.00034 0.00034 1.88389 A99 1.80829 0.00669 0.00000 0.00394 0.00394 1.81223 A100 1.94066 -0.00119 0.00000 -0.00070 -0.00070 1.93995 A101 1.95217 -0.00612 0.00000 -0.00356 -0.00357 1.94861 A102 1.99998 -0.00160 0.00000 -0.00092 -0.00092 1.99906 A103 1.87273 0.00318 0.00000 0.00183 0.00183 1.87456 A104 1.85313 0.00183 0.00000 0.00107 0.00107 1.85420 A105 1.83668 0.00483 0.00000 0.00282 0.00282 1.83950 A106 1.88742 0.00235 0.00000 0.00144 0.00145 1.88887 A107 1.80509 0.00469 0.00000 0.00264 0.00264 1.80773 A108 1.90206 -0.00028 0.00000 -0.00005 -0.00005 1.90201 A109 2.04843 -0.00816 0.00000 -0.00470 -0.00471 2.04373 A110 1.91996 -0.00165 0.00000 -0.00114 -0.00114 1.91882 A111 1.89397 0.00375 0.00000 0.00224 0.00223 1.89620 A112 1.95762 -0.00588 0.00000 -0.00353 -0.00353 1.95410 A113 1.87410 -0.00301 0.00000 -0.00167 -0.00167 1.87243 A114 1.83866 0.00582 0.00000 0.00351 0.00351 1.84216 A115 1.93715 0.00827 0.00000 0.00473 0.00473 1.94189 A116 1.91699 -0.00162 0.00000 -0.00088 -0.00088 1.91611 A117 1.93692 -0.00394 0.00000 -0.00235 -0.00235 1.93456 A118 1.98276 0.00453 0.00000 0.00256 0.00255 1.98531 A119 1.98749 -0.00464 0.00000 -0.00271 -0.00271 1.98478 A120 1.85597 0.00582 0.00000 0.00363 0.00363 1.85960 A121 1.82660 -0.00248 0.00000 -0.00148 -0.00148 1.82511 A122 1.90204 -0.00286 0.00000 -0.00166 -0.00166 1.90038 A123 1.90787 -0.00069 0.00000 -0.00054 -0.00054 1.90733 A124 1.97202 0.00404 0.00000 0.00237 0.00237 1.97439 A125 2.03654 -0.01024 0.00000 -0.00615 -0.00615 2.03039 A126 1.87246 0.00413 0.00000 0.00252 0.00252 1.87498 A127 1.79228 0.00204 0.00000 0.00118 0.00118 1.79346 A128 1.95011 -0.00270 0.00000 -0.00159 -0.00159 1.94852 A129 1.83713 0.00223 0.00000 0.00138 0.00139 1.83852 A130 2.09084 0.00975 0.00000 0.00539 0.00539 2.09622 A131 2.07571 -0.02053 0.00000 -0.01135 -0.01135 2.06436 A132 2.11654 0.01075 0.00000 0.00594 0.00594 2.12248 A133 2.12481 0.00439 0.00000 0.00243 0.00243 2.12724 A134 2.06778 0.00081 0.00000 0.00045 0.00045 2.06822 A135 2.09003 -0.00522 0.00000 -0.00289 -0.00289 2.08715 A136 2.08579 -0.00048 0.00000 -0.00041 -0.00040 2.08539 A137 2.13547 0.00179 0.00000 0.00084 0.00086 2.13633 A138 2.06188 -0.00130 0.00000 -0.00043 -0.00045 2.06143 A139 2.29136 -0.00590 0.00000 -0.00358 -0.00357 2.28779 A140 1.88634 -0.02265 0.00000 -0.01219 -0.01218 1.87416 A141 2.10532 0.02858 0.00000 0.01579 0.01577 2.12109 A142 2.31401 -0.00329 0.00000 -0.00217 -0.00215 2.31186 A143 1.89601 0.01735 0.00000 0.00955 0.00957 1.90558 A144 2.07313 -0.01405 0.00000 -0.00738 -0.00742 2.06572 A145 1.96298 0.00482 0.00000 0.00250 0.00249 1.96547 A146 2.18266 -0.00766 0.00000 -0.00430 -0.00430 2.17837 A147 2.13748 0.00284 0.00000 0.00181 0.00181 2.13930 A148 2.09114 0.04609 0.00000 0.02545 0.02549 2.11662 A149 2.09675 -0.02291 0.00000 -0.01265 -0.01266 2.08409 A150 2.09528 -0.02318 0.00000 -0.01281 -0.01282 2.08246 D1 3.12301 -0.00038 0.00000 -0.00022 -0.00022 3.12279 D2 1.00184 0.00311 0.00000 0.00184 0.00184 1.00368 D3 -1.02858 -0.00280 0.00000 -0.00166 -0.00167 -1.03025 D4 2.87762 -0.01463 0.00000 -0.00871 -0.00872 2.86890 D5 0.85494 -0.00104 0.00000 -0.00059 -0.00058 0.85436 D6 -1.41520 0.01291 0.00000 0.00759 0.00759 -1.40761 D7 -1.08682 0.02603 0.00000 0.01499 0.01504 -1.07178 D8 1.05335 -0.02833 0.00000 -0.01633 -0.01636 1.03698 D9 3.13255 0.00323 0.00000 0.00192 0.00190 3.13445 D10 2.85919 0.00362 0.00000 0.00207 0.00211 2.86130 D11 0.88713 0.01612 0.00000 0.00971 0.00970 0.89683 D12 -1.14223 -0.01350 0.00000 -0.00791 -0.00795 -1.15018 D13 -0.86397 -0.01553 0.00000 -0.00922 -0.00916 -0.87313 D14 -2.91496 0.01913 0.00000 0.01123 0.01117 -2.90379 D15 1.30296 -0.00715 0.00000 -0.00420 -0.00421 1.29875 D16 2.67145 0.01580 0.00000 0.00928 0.00922 2.68067 D17 -1.56015 -0.01894 0.00000 -0.01116 -0.01111 -1.57125 D18 0.54770 0.00105 0.00000 0.00059 0.00059 0.54830 D19 -1.27722 -0.02228 0.00000 -0.01317 -0.01312 -1.29034 D20 2.96123 0.01433 0.00000 0.00842 0.00836 2.96959 D21 0.79940 0.00241 0.00000 0.00132 0.00133 0.80073 D22 -2.97111 0.02324 0.00000 0.01377 0.01365 -2.95746 D23 -0.83414 -0.02217 0.00000 -0.01326 -0.01314 -0.84728 D24 1.26127 -0.00579 0.00000 -0.00344 -0.00344 1.25783 D25 -1.19504 -0.02342 0.00000 -0.01395 -0.01387 -1.20891 D26 2.92143 0.02874 0.00000 0.01693 0.01689 2.93831 D27 0.91572 -0.00866 0.00000 -0.00505 -0.00509 0.91063 D28 2.52174 0.01945 0.00000 0.01159 0.01150 2.53323 D29 -1.60665 -0.03159 0.00000 -0.01864 -0.01858 -1.62523 D30 0.38310 0.01154 0.00000 0.00668 0.00672 0.38982 D31 -3.08802 0.00023 0.00000 0.00011 0.00011 -3.08791 D32 1.07601 0.00203 0.00000 0.00123 0.00123 1.07724 D33 -0.96762 -0.00226 0.00000 -0.00133 -0.00133 -0.96895 D34 -3.11187 -0.00235 0.00000 -0.00137 -0.00137 -3.11325 D35 -1.00962 -0.00189 0.00000 -0.00114 -0.00114 -1.01076 D36 1.05808 0.00329 0.00000 0.00191 0.00192 1.05999 D37 -1.10572 -0.00335 0.00000 -0.00212 -0.00213 -1.10785 D38 3.10566 -0.00160 0.00000 -0.00096 -0.00096 3.10471 D39 1.05134 -0.00116 0.00000 -0.00078 -0.00078 1.05057 D40 2.97291 -0.00541 0.00000 -0.00295 -0.00297 2.96995 D41 -1.01267 0.00833 0.00000 0.00486 0.00486 -1.00781 D42 0.94916 0.00396 0.00000 0.00247 0.00248 0.95164 D43 1.14212 0.00305 0.00000 0.00191 0.00191 1.14403 D44 -3.05202 -0.00032 0.00000 -0.00017 -0.00017 -3.05219 D45 -0.94992 0.00002 0.00000 0.00001 0.00001 -0.94991 D46 -2.86459 0.00247 0.00000 0.00134 0.00133 -2.86325 D47 -0.68056 -0.00323 0.00000 -0.00193 -0.00194 -0.68249 D48 1.33181 0.00324 0.00000 0.00190 0.00190 1.33371 D49 2.66884 0.00708 0.00000 0.00413 0.00414 2.67297 D50 0.53616 0.00249 0.00000 0.00158 0.00157 0.53773 D51 -1.52947 0.00554 0.00000 0.00332 0.00332 -1.52615 D52 -2.14193 -0.00069 0.00000 -0.00037 -0.00035 -2.14229 D53 2.06936 -0.00332 0.00000 -0.00205 -0.00205 2.06731 D54 -0.01234 0.00186 0.00000 0.00105 0.00104 -0.01130 D55 0.89903 0.00111 0.00000 0.00078 0.00079 0.89982 D56 -1.17285 -0.00152 0.00000 -0.00091 -0.00091 -1.17376 D57 3.02863 0.00366 0.00000 0.00219 0.00218 3.03082 D58 -0.46976 0.01156 0.00000 0.00727 0.00728 -0.46248 D59 2.65659 0.00927 0.00000 0.00584 0.00584 2.66243 D60 2.77473 0.00979 0.00000 0.00615 0.00615 2.78088 D61 -0.38210 0.00751 0.00000 0.00472 0.00471 -0.37739 D62 1.97187 0.00152 0.00000 0.00085 0.00083 1.97271 D63 -2.22977 0.00183 0.00000 0.00114 0.00115 -2.22862 D64 -0.14111 -0.00197 0.00000 -0.00112 -0.00111 -0.14222 D65 -1.05848 -0.00017 0.00000 -0.00022 -0.00023 -1.05871 D66 1.02306 0.00014 0.00000 0.00008 0.00009 1.02315 D67 3.11173 -0.00366 0.00000 -0.00219 -0.00218 3.10955 D68 0.59109 -0.01061 0.00000 -0.00668 -0.00668 0.58440 D69 -2.51379 -0.00997 0.00000 -0.00628 -0.00628 -2.52008 D70 -2.66210 -0.00926 0.00000 -0.00581 -0.00581 -2.66791 D71 0.51620 -0.00862 0.00000 -0.00541 -0.00541 0.51079 D72 0.04883 -0.00112 0.00000 -0.00071 -0.00071 0.04812 D73 -3.10349 -0.00062 0.00000 -0.00039 -0.00039 -3.10388 D74 -3.08431 -0.00101 0.00000 -0.00064 -0.00064 -3.08495 D75 0.04656 -0.00051 0.00000 -0.00032 -0.00032 0.04624 D76 0.88549 0.00329 0.00000 0.00201 0.00201 0.88750 D77 -1.14613 0.00060 0.00000 0.00047 0.00048 -1.14565 D78 2.96096 0.00341 0.00000 0.00215 0.00215 2.96311 D79 -2.20678 0.00277 0.00000 0.00168 0.00169 -2.20509 D80 2.04479 0.00008 0.00000 0.00015 0.00015 2.04494 D81 -0.13131 0.00289 0.00000 0.00183 0.00183 -0.12948 D82 0.04595 0.00096 0.00000 0.00059 0.00058 0.04653 D83 -3.07539 -0.00136 0.00000 -0.00085 -0.00084 -3.07623 D84 -3.13640 0.00117 0.00000 0.00073 0.00072 -3.13567 D85 0.02545 -0.00115 0.00000 -0.00070 -0.00070 0.02475 D86 3.08132 0.00092 0.00000 0.00059 0.00060 3.08192 D87 -0.04877 0.00053 0.00000 0.00034 0.00034 -0.04843 D88 -0.01969 0.00066 0.00000 0.00043 0.00043 -0.01926 D89 3.13341 0.00027 0.00000 0.00017 0.00017 3.13358 D90 -3.12203 -0.00023 0.00000 -0.00017 -0.00017 -3.12220 D91 0.01090 -0.00012 0.00000 -0.00010 -0.00010 0.01081 D92 0.00538 -0.00029 0.00000 -0.00019 -0.00019 0.00519 D93 3.13582 0.00001 0.00000 0.00001 0.00001 3.13583 D94 3.12150 0.00073 0.00000 0.00047 0.00047 3.12197 D95 -0.00982 0.00023 0.00000 0.00016 0.00016 -0.00966 D96 -0.00495 -0.00039 0.00000 -0.00024 -0.00023 -0.00518 D97 3.14115 -0.00030 0.00000 -0.00019 -0.00019 3.14096 D98 -3.12102 -0.00102 0.00000 -0.00066 -0.00066 -3.12168 D99 -0.00180 0.00100 0.00000 0.00063 0.00063 -0.00117 D100 0.01091 -0.00029 0.00000 -0.00020 -0.00020 0.01071 D101 -3.13519 -0.00038 0.00000 -0.00025 -0.00024 -3.13543 D102 -0.97009 -0.00026 0.00000 -0.00020 -0.00022 -0.97031 D103 -3.11308 -0.00093 0.00000 -0.00061 -0.00060 -3.11368 D104 1.03496 -0.00106 0.00000 -0.00062 -0.00062 1.03434 D105 1.08434 -0.00049 0.00000 -0.00038 -0.00039 1.08395 D106 -1.05865 -0.00116 0.00000 -0.00078 -0.00078 -1.05943 D107 3.08939 -0.00128 0.00000 -0.00080 -0.00079 3.08860 D108 -3.01541 0.00097 0.00000 0.00061 0.00060 -3.01482 D109 1.12478 0.00030 0.00000 0.00020 0.00021 1.12499 D110 -1.01036 0.00017 0.00000 0.00019 0.00020 -1.01017 D111 3.11373 0.00238 0.00000 0.00147 0.00147 3.11520 D112 -1.04943 0.00204 0.00000 0.00125 0.00125 -1.04819 D113 1.00712 -0.00103 0.00000 -0.00061 -0.00061 1.00651 D114 0.99473 0.00153 0.00000 0.00100 0.00100 0.99573 D115 3.11475 0.00119 0.00000 0.00078 0.00077 3.11553 D116 -1.11188 -0.00187 0.00000 -0.00109 -0.00108 -1.11296 D117 -1.07554 0.00093 0.00000 0.00054 0.00054 -1.07500 D118 1.04448 0.00058 0.00000 0.00032 0.00031 1.04480 D119 3.10104 -0.00248 0.00000 -0.00155 -0.00154 3.09950 D120 -0.93365 0.00274 0.00000 0.00168 0.00168 -0.93197 D121 -3.04092 0.00399 0.00000 0.00246 0.00246 -3.03846 D122 1.19406 0.00187 0.00000 0.00114 0.00114 1.19520 D123 1.14600 -0.00236 0.00000 -0.00142 -0.00142 1.14458 D124 -0.96127 -0.00111 0.00000 -0.00064 -0.00065 -0.96192 D125 -3.00948 -0.00324 0.00000 -0.00196 -0.00196 -3.01144 D126 -3.11769 0.00026 0.00000 0.00015 0.00015 -3.11754 D127 1.05823 0.00151 0.00000 0.00093 0.00093 1.05915 D128 -0.98998 -0.00062 0.00000 -0.00039 -0.00039 -0.99037 D129 1.06058 -0.00311 0.00000 -0.00190 -0.00190 1.05867 D130 -3.12925 -0.00403 0.00000 -0.00247 -0.00247 -3.13173 D131 -1.04080 -0.00345 0.00000 -0.00212 -0.00212 -1.04291 D132 -1.00855 0.00308 0.00000 0.00187 0.00187 -1.00668 D133 1.08480 0.00216 0.00000 0.00130 0.00130 1.08610 D134 -3.10992 0.00274 0.00000 0.00166 0.00166 -3.10826 D135 -3.02583 0.00047 0.00000 0.00028 0.00028 -3.02555 D136 -0.93248 -0.00046 0.00000 -0.00029 -0.00029 -0.93276 D137 1.15598 0.00012 0.00000 0.00007 0.00007 1.15605 D138 1.00597 0.00364 0.00000 0.00207 0.00207 1.00804 D139 -2.12051 0.00565 0.00000 0.00335 0.00334 -2.11717 D140 -3.09698 -0.00280 0.00000 -0.00159 -0.00158 -3.09856 D141 0.05972 -0.00079 0.00000 -0.00031 -0.00030 0.05942 D142 -0.95104 -0.00251 0.00000 -0.00155 -0.00155 -0.95259 D143 2.20566 -0.00050 0.00000 -0.00027 -0.00028 2.20539 D144 3.12666 0.00413 0.00000 0.00252 0.00251 3.12917 D145 1.07896 -0.00486 0.00000 -0.00297 -0.00296 1.07599 D146 -1.00508 -0.00089 0.00000 -0.00055 -0.00055 -1.00563 D147 -1.06210 0.00564 0.00000 0.00344 0.00343 -1.05867 D148 -3.10980 -0.00335 0.00000 -0.00204 -0.00204 -3.11184 D149 1.08935 0.00062 0.00000 0.00037 0.00038 1.08972 D150 1.02313 0.00357 0.00000 0.00216 0.00216 1.02529 D151 -1.02457 -0.00543 0.00000 -0.00332 -0.00331 -1.02789 D152 -3.10861 -0.00145 0.00000 -0.00090 -0.00090 -3.10951 D153 3.06734 -0.00399 0.00000 -0.00243 -0.00243 3.06491 D154 -1.06008 -0.00261 0.00000 -0.00158 -0.00157 -1.06165 D155 0.98110 -0.00483 0.00000 -0.00296 -0.00296 0.97814 D156 -1.17091 0.00419 0.00000 0.00257 0.00256 -1.16834 D157 0.98486 0.00557 0.00000 0.00342 0.00342 0.98828 D158 3.02604 0.00335 0.00000 0.00204 0.00203 3.02807 D159 0.91678 0.00009 0.00000 0.00007 0.00007 0.91685 D160 3.07254 0.00147 0.00000 0.00092 0.00092 3.07347 D161 -1.16947 -0.00076 0.00000 -0.00046 -0.00046 -1.16993 D162 1.30723 -0.00076 0.00000 -0.00047 -0.00047 1.30676 D163 -2.87957 -0.00287 0.00000 -0.00173 -0.00173 -2.88131 D164 -0.73117 -0.00336 0.00000 -0.00211 -0.00211 -0.73327 D165 -0.82814 0.00123 0.00000 0.00073 0.00073 -0.82741 D166 1.26824 -0.00087 0.00000 -0.00052 -0.00052 1.26771 D167 -2.86654 -0.00136 0.00000 -0.00090 -0.00090 -2.86744 D168 -2.88335 0.00252 0.00000 0.00153 0.00154 -2.88181 D169 -0.78697 0.00042 0.00000 0.00028 0.00028 -0.78669 D170 1.36143 -0.00007 0.00000 -0.00010 -0.00009 1.36134 D171 -3.07454 -0.00018 0.00000 -0.00010 -0.00010 -3.07465 D172 0.03153 -0.00071 0.00000 -0.00044 -0.00044 0.03109 D173 1.04180 -0.00116 0.00000 -0.00072 -0.00072 1.04109 D174 -2.13531 -0.00170 0.00000 -0.00106 -0.00106 -2.13636 D175 -0.97223 0.00131 0.00000 0.00080 0.00080 -0.97143 D176 2.13384 0.00077 0.00000 0.00046 0.00046 2.13430 D177 2.73288 -0.00376 0.00000 -0.00231 -0.00231 2.73057 D178 0.55457 0.00103 0.00000 0.00056 0.00056 0.55514 D179 -1.48461 0.00445 0.00000 0.00273 0.00273 -1.48188 D180 -1.47431 -0.00198 0.00000 -0.00122 -0.00122 -1.47553 D181 2.63058 0.00281 0.00000 0.00165 0.00165 2.63223 D182 0.59139 0.00623 0.00000 0.00382 0.00382 0.59521 D183 0.71474 -0.00732 0.00000 -0.00449 -0.00449 0.71025 D184 -1.46356 -0.00253 0.00000 -0.00162 -0.00162 -1.46518 D185 2.78043 0.00089 0.00000 0.00055 0.00055 2.78098 D186 -2.36816 0.00552 0.00000 0.00334 0.00334 -2.36482 D187 -0.15938 -0.00334 0.00000 -0.00205 -0.00205 -0.16143 D188 1.80142 -0.00080 0.00000 -0.00049 -0.00049 1.80093 D189 1.76967 0.00965 0.00000 0.00587 0.00587 1.77554 D190 -2.30474 0.00079 0.00000 0.00048 0.00048 -2.30426 D191 -0.34394 0.00333 0.00000 0.00205 0.00205 -0.34190 D192 -0.36722 0.00869 0.00000 0.00534 0.00535 -0.36188 D193 1.84156 -0.00016 0.00000 -0.00005 -0.00005 1.84151 D194 -2.48083 0.00237 0.00000 0.00152 0.00152 -2.47931 D195 -0.24564 0.00212 0.00000 0.00130 0.00130 -0.24433 D196 -2.41230 0.00168 0.00000 0.00115 0.00115 -2.41115 D197 1.82787 0.00293 0.00000 0.00188 0.00188 1.82975 D198 1.92966 0.00314 0.00000 0.00177 0.00177 1.93143 D199 -0.23700 0.00270 0.00000 0.00162 0.00162 -0.23538 D200 -2.28001 0.00395 0.00000 0.00234 0.00234 -2.27767 D201 -2.31835 -0.00179 0.00000 -0.00118 -0.00118 -2.31953 D202 1.79817 -0.00223 0.00000 -0.00133 -0.00133 1.79684 D203 -0.24484 -0.00098 0.00000 -0.00061 -0.00061 -0.24545 D204 0.01964 -0.00026 0.00000 -0.00016 -0.00016 0.01947 D205 -3.11259 -0.00051 0.00000 -0.00031 -0.00031 -3.11290 D206 -3.13254 0.00024 0.00000 0.00015 0.00015 -3.13239 D207 0.01842 -0.00001 0.00000 0.00001 0.00000 0.01842 D208 -0.02336 0.00087 0.00000 0.00054 0.00054 -0.02282 D209 3.11096 0.00100 0.00000 0.00062 0.00062 3.11157 D210 3.13592 -0.00076 0.00000 -0.00049 -0.00050 3.13542 D211 -0.01295 -0.00063 0.00000 -0.00041 -0.00042 -0.01337 Item Value Threshold Converged? Maximum Force 0.221103 0.002500 NO RMS Force 0.033227 0.001667 NO Maximum Displacement 0.439651 0.010000 NO RMS Displacement 0.115807 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H36N7O16P3S)] Deg. of freedom 246 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 12.131464 1.222306 3.125291 2 15 0 -0.226860 -0.454809 -2.068849 3 15 0 -2.188222 -2.322994 -2.074407 4 15 0 -6.044351 -3.202801 1.921795 5 8 0 -0.783127 -1.840563 -2.138547 6 8 0 1.207102 -0.707022 -1.801590 7 8 0 -2.819499 -1.694705 -0.885866 8 8 0 -6.148434 -1.713033 2.007919 9 8 0 -0.742285 0.362544 -0.943492 10 8 0 -2.162229 -3.786927 -1.859531 11 8 0 -6.702251 -3.829752 3.086166 12 8 0 -6.673449 -3.715759 0.683829 13 8 0 3.654746 -1.292217 1.465009 14 8 0 -6.938429 0.834040 2.655925 15 8 0 -3.952119 0.641607 0.651206 16 8 0 -0.313126 0.253286 -3.332871 17 8 0 -2.874698 -2.035082 -3.326119 18 8 0 -4.653665 -3.647060 1.934817 19 8 0 6.070947 -2.538589 1.323107 20 8 0 8.812920 2.634283 -0.912718 21 7 0 6.346772 -1.368677 -0.523713 22 7 0 9.931293 0.845336 -0.211358 23 7 0 -4.313742 6.892452 -0.633863 24 7 0 -4.623252 2.750524 1.362349 25 7 0 -4.175429 4.928940 1.670153 26 7 0 -5.000909 5.094846 -1.913381 27 7 0 -5.198466 2.914386 -1.026811 28 6 0 3.386494 -1.228281 -0.977406 29 6 0 4.104525 -1.909365 0.252321 30 6 0 10.872544 0.630833 1.969809 31 6 0 1.839358 -1.318780 -0.767324 32 6 0 10.926196 1.379631 0.619575 33 6 0 7.637463 -0.843137 -0.393598 34 6 0 -4.123152 -1.425779 -0.678261 35 6 0 7.614057 0.656376 -0.808094 36 6 0 3.730323 0.294674 -1.103995 37 6 0 3.705858 -1.989050 -2.310370 38 6 0 -4.733690 1.340491 1.624768 39 6 0 -4.356781 -0.728882 0.677817 40 6 0 -6.134319 0.707469 1.487111 41 6 0 -5.860056 -0.759160 1.075950 42 6 0 5.574382 -1.951787 0.361691 43 6 0 8.842810 1.433268 -0.655283 44 6 0 -4.608147 5.607821 -0.722899 45 6 0 -4.816554 3.384448 0.181418 46 6 0 -4.518302 4.734655 0.378905 47 6 0 -4.250615 3.719643 2.239959 48 6 0 -5.293171 3.777261 -2.063744 49 1 0 11.718653 0.367505 4.097076 50 1 0 -0.310856 1.120368 -0.695138 51 1 0 -1.934202 -4.344198 -2.536457 52 1 0 -6.331484 -3.743782 3.908529 53 1 0 -6.319330 -4.434848 0.259761 54 1 0 3.996688 -1.842836 2.198223 55 1 0 -7.101201 1.793567 2.752141 56 1 0 5.957011 -1.203163 -1.375454 57 1 0 10.016948 -0.086608 -0.409818 58 1 0 -4.416600 7.459976 -1.396479 59 1 0 -3.991084 7.257681 0.188483 60 1 0 3.765735 -2.951351 0.294931 61 1 0 9.895010 0.770189 2.439728 62 1 0 11.027639 -0.441320 1.821447 63 1 0 1.527878 -2.368597 -0.697301 64 1 0 1.549931 -0.840480 0.175418 65 1 0 11.890975 1.218001 0.132624 66 1 0 10.801989 2.452952 0.790357 67 1 0 8.291392 -1.402620 -1.069370 68 1 0 8.019396 -0.948233 0.625772 69 1 0 -4.518551 -0.772515 -1.463543 70 1 0 -4.674808 -2.369567 -0.707077 71 1 0 7.295533 0.734241 -1.853175 72 1 0 6.864284 1.159687 -0.188235 73 1 0 3.359380 -3.025067 -2.266054 74 1 0 3.533201 0.827928 -0.170675 75 1 0 3.157014 0.791988 -1.889381 76 1 0 4.761174 0.477004 -1.380986 77 1 0 3.220950 -1.518789 -3.168851 78 1 0 4.763473 -2.032411 -2.563831 79 1 0 -4.342995 1.114134 2.625670 80 1 0 -3.738978 -1.202868 1.450074 81 1 0 -6.674669 1.214280 0.680327 82 1 0 -6.505704 -0.942784 0.206622 83 1 0 -4.034064 3.560107 3.239907 84 1 0 -5.590107 3.425459 -2.989672 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0664452 0.0178440 0.0162086 808 basis functions, 1584 primitive gaussians, 808 cartesian basis functions 200 alpha electrons 200 beta electrons nuclear repulsion energy 7421.1133493048 Hartrees. NAtoms= 84 NActive= 84 NUniq= 84 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) (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) (A) (A) (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= 9.98D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -3830.96163560 A.U. after 13 cycles Convg = 0.4015D-08 -V/T = 2.0056 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.144070868 RMS 0.022703783 Step number 2 out of a maximum of 457 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.00D+00 RLast= 3.00D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.00230 Eigenvalues --- 0.00230 0.00230 0.00299 0.00345 0.00945 Eigenvalues --- 0.01181 0.01256 0.01306 0.01365 0.01477 Eigenvalues --- 0.01803 0.01853 0.01893 0.02049 0.02100 Eigenvalues --- 0.02166 0.02169 0.02216 0.02218 0.02255 Eigenvalues --- 0.02298 0.02351 0.02365 0.02380 0.02385 Eigenvalues --- 0.02394 0.02411 0.02483 0.02673 0.02890 Eigenvalues --- 0.02890 0.02972 0.03124 0.03126 0.03603 Eigenvalues --- 0.03799 0.03975 0.03991 0.04287 0.04636 Eigenvalues --- 0.04639 0.04778 0.04862 0.04893 0.04954 Eigenvalues --- 0.05022 0.05055 0.05068 0.05122 0.05172 Eigenvalues --- 0.05172 0.05203 0.05211 0.05305 0.05334 Eigenvalues --- 0.05351 0.05363 0.05431 0.05432 0.05477 Eigenvalues --- 0.05481 0.05511 0.05513 0.05545 0.05556 Eigenvalues --- 0.05567 0.05635 0.05647 0.05740 0.05776 Eigenvalues --- 0.05950 0.06086 0.06320 0.07651 0.08809 Eigenvalues --- 0.09106 0.09263 0.09265 0.10423 0.10850 Eigenvalues --- 0.11409 0.11672 0.11842 0.12493 0.12596 Eigenvalues --- 0.12873 0.12963 0.13450 0.13719 0.13819 Eigenvalues --- 0.13898 0.13977 0.14049 0.14224 0.14474 Eigenvalues --- 0.14651 0.14713 0.14837 0.15409 0.15564 Eigenvalues --- 0.15931 0.15954 0.15965 0.15996 0.15999 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 0.16000 0.16000 0.16050 Eigenvalues --- 0.16510 0.16945 0.19230 0.19569 0.19937 Eigenvalues --- 0.20222 0.21862 0.21902 0.21948 0.21960 Eigenvalues --- 0.21998 0.22018 0.22039 0.22078 0.22114 Eigenvalues --- 0.22262 0.22396 0.22595 0.22678 0.22739 Eigenvalues --- 0.23258 0.23636 0.24868 0.24890 0.24962 Eigenvalues --- 0.24988 0.24992 0.24997 0.24999 0.24999 Eigenvalues --- 0.24999 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25012 0.25332 0.25664 0.25878 0.25975 Eigenvalues --- 0.25991 0.26308 0.26855 0.27113 0.27691 Eigenvalues --- 0.27989 0.28041 0.33862 0.33961 0.34058 Eigenvalues --- 0.34130 0.34200 0.34204 0.34225 0.34235 Eigenvalues --- 0.34266 0.34275 0.34297 0.34340 0.34430 Eigenvalues --- 0.34458 0.34487 0.34526 0.34543 0.34570 Eigenvalues --- 0.34571 0.34625 0.34672 0.35186 0.35871 Eigenvalues --- 0.37143 0.38406 0.38816 0.38971 0.39781 Eigenvalues --- 0.39817 0.40572 0.41762 0.43226 0.44023 Eigenvalues --- 0.44408 0.47747 0.48317 0.49356 0.50093 Eigenvalues --- 0.50840 0.51241 0.51328 0.51894 0.52873 Eigenvalues --- 0.53088 0.54977 0.55579 0.56391 0.57087 Eigenvalues --- 0.60414 0.61085 0.61123 0.61807 0.63399 Eigenvalues --- 0.64686 0.69538 0.69906 0.76560 0.76787 Eigenvalues --- 0.77045 0.79618 0.83970 0.90054 0.93129 Eigenvalues --- 0.93721 0.94363 0.95659 0.97794 0.99090 Eigenvalues --- 0.99259 0.99864 1.00122 1.00795 1.01178 Eigenvalues --- 1.014421000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 DIIS coeff's: 3.18809 -2.18809 Cosine: 0.999 > 0.970 Length: 1.001 GDIIS step was calculated using 2 of the last 2 vectors. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.221 Iteration 1 RMS(Cart)= 0.17143801 RMS(Int)= 0.00261430 Iteration 2 RMS(Cart)= 0.01039966 RMS(Int)= 0.00017572 Iteration 3 RMS(Cart)= 0.00003544 RMS(Int)= 0.00017553 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00017553 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.41715 0.01851 0.00583 0.00942 0.01525 3.43240 R2 2.56715 -0.00443 -0.00138 -0.00255 -0.00393 2.56322 R3 2.82487 0.13106 0.03858 -0.00409 0.03449 2.85937 R4 2.79736 0.13045 0.03784 -0.00476 0.03308 2.83044 R5 2.80302 0.11660 0.03283 -0.00049 0.03234 2.83536 R6 2.74277 0.03685 0.01144 -0.00323 0.00821 2.75097 R7 2.81001 0.14407 0.04175 -0.00473 0.03702 2.84702 R8 2.80667 0.09742 0.02780 -0.00046 0.02734 2.83400 R9 2.79651 0.12392 0.03508 -0.00194 0.03314 2.82964 R10 2.75208 0.03874 0.01197 -0.00307 0.00889 2.76097 R11 2.82681 0.09205 0.02633 0.00087 0.02720 2.85400 R12 2.79121 0.12594 0.03567 -0.00256 0.03311 2.82432 R13 2.79746 0.11898 0.03348 -0.00102 0.03247 2.82993 R14 2.75896 0.05269 0.01662 -0.00515 0.01147 2.77044 R15 2.56593 0.05364 0.01612 0.00622 0.02234 2.58827 R16 2.54583 0.06396 0.01953 0.00488 0.02441 2.57024 R17 2.57835 0.04237 0.01301 0.00457 0.01757 2.59593 R18 1.71342 0.07168 0.02351 -0.00511 0.01839 1.73181 R19 1.71203 0.07343 0.02410 -0.00539 0.01870 1.73073 R20 1.71241 0.07288 0.02392 -0.00533 0.01859 1.73100 R21 1.71364 0.07116 0.02323 -0.00473 0.01850 1.73214 R22 2.70817 0.00022 0.00016 -0.00040 -0.00023 2.70794 R23 1.84933 -0.00622 -0.00193 -0.00076 -0.00269 1.84664 R24 2.69161 -0.00172 -0.00031 -0.00145 -0.00176 2.68985 R25 1.84811 -0.00696 -0.00211 -0.00107 -0.00318 1.84493 R26 2.70377 -0.00427 -0.00131 -0.00345 -0.00480 2.69897 R27 2.70085 0.00193 0.00058 -0.00003 0.00053 2.70139 R28 2.32616 0.01277 0.00507 -0.00383 0.00125 2.32740 R29 2.32183 0.00712 0.00367 -0.00436 -0.00070 2.32113 R30 2.64495 0.04240 0.01359 0.00460 0.01818 2.66313 R31 2.47874 0.05685 0.01823 -0.00126 0.01697 2.49571 R32 1.79750 0.06285 0.02076 -0.00154 0.01922 1.81672 R33 2.64950 0.04082 0.01299 0.00499 0.01798 2.66748 R34 2.48377 0.06553 0.02066 -0.00033 0.02034 2.50411 R35 1.80787 0.05865 0.01938 -0.00097 0.01842 1.82629 R36 2.49621 0.03392 0.01053 0.00118 0.01171 2.50792 R37 1.80689 0.05646 0.01877 -0.00131 0.01746 1.82435 R38 1.80640 0.05649 0.01878 -0.00134 0.01744 1.82384 R39 2.71835 -0.00029 -0.00008 -0.00012 -0.00020 2.71816 R40 2.55904 0.02223 0.00634 0.00473 0.01108 2.57013 R41 2.56909 0.02630 0.00809 0.00243 0.01052 2.57961 R42 2.55122 0.03025 0.00912 0.00321 0.01233 2.56355 R43 2.53021 -0.02349 -0.00653 -0.00577 -0.01231 2.51789 R44 2.55962 -0.01788 -0.00559 -0.00185 -0.00746 2.55217 R45 2.56617 -0.00997 -0.00280 -0.00299 -0.00577 2.56041 R46 2.55402 -0.02053 -0.00647 -0.00182 -0.00828 2.54574 R47 2.55550 -0.02145 -0.00676 -0.00269 -0.00941 2.54609 R48 2.98294 -0.01496 -0.00426 -0.01138 -0.01564 2.96730 R49 2.95545 -0.00748 -0.00216 -0.00505 -0.00722 2.94823 R50 2.96008 -0.01200 -0.00374 -0.00638 -0.01012 2.94996 R51 2.96245 -0.01253 -0.00381 -0.00740 -0.01121 2.95124 R52 2.78646 0.04295 0.01401 0.00885 0.02286 2.80932 R53 2.07210 0.00414 0.00132 0.00118 0.00251 2.07461 R54 2.91943 -0.00247 -0.00050 -0.00294 -0.00344 2.91599 R55 2.06648 0.00053 0.00018 0.00009 0.00027 2.06675 R56 2.06627 0.00163 0.00053 0.00039 0.00093 2.06720 R57 2.07357 0.00309 0.00118 -0.00015 0.00102 2.07460 R58 2.07121 0.00132 0.00065 -0.00086 -0.00022 2.07100 R59 2.06495 0.00411 0.00136 0.00088 0.00224 2.06718 R60 2.06717 -0.00173 -0.00056 -0.00045 -0.00101 2.06616 R61 2.94027 -0.00282 -0.00042 -0.00447 -0.00490 2.93537 R62 2.06777 0.00574 0.00192 0.00117 0.00308 2.07086 R63 2.06667 -0.00152 -0.00045 -0.00060 -0.00106 2.06561 R64 2.91483 -0.01156 -0.00320 -0.00809 -0.01130 2.90354 R65 2.06989 0.00149 0.00058 -0.00014 0.00043 2.07032 R66 2.06654 0.00119 0.00043 0.00004 0.00048 2.06702 R67 2.76233 0.04400 0.01419 0.00891 0.02309 2.78542 R68 2.06985 0.00145 0.00049 0.00028 0.00077 2.07061 R69 2.06984 -0.00004 -0.00005 0.00018 0.00013 2.06997 R70 2.06517 0.00137 0.00046 0.00029 0.00074 2.06591 R71 2.06390 0.00143 0.00049 0.00022 0.00071 2.06461 R72 2.04634 0.00641 0.00172 0.00339 0.00512 2.05146 R73 2.06607 0.00242 0.00075 0.00078 0.00153 2.06760 R74 2.06428 0.00068 0.00024 0.00007 0.00031 2.06459 R75 2.05683 0.00498 0.00150 0.00185 0.00335 2.06018 R76 2.91620 -0.00334 -0.00110 -0.00045 -0.00156 2.91464 R77 2.07499 0.00164 0.00049 0.00063 0.00113 2.07612 R78 2.93928 0.00134 0.00075 -0.00038 0.00040 2.93967 R79 2.07244 0.00037 0.00005 0.00047 0.00052 2.07296 R80 2.92467 -0.00377 -0.00108 -0.00035 -0.00140 2.92327 R81 2.06986 0.00056 0.00016 0.00023 0.00040 2.07026 R82 2.07553 -0.00058 -0.00005 -0.00092 -0.00097 2.07456 R83 2.66207 0.00348 0.00130 0.00055 0.00181 2.66388 R84 2.63955 0.00313 0.00129 0.00078 0.00206 2.64161 R85 1.95680 0.03732 0.01205 0.00518 0.01722 1.97402 R86 1.95409 0.04006 0.01285 0.00577 0.01862 1.97271 A1 1.61054 0.01424 0.00471 0.01210 0.01682 1.62735 A2 1.78334 0.00646 0.00303 -0.01030 -0.00779 1.77555 A3 2.00081 -0.04701 -0.01506 -0.03844 -0.05369 1.94712 A4 1.97092 0.00996 0.00283 0.01145 0.01434 1.98526 A5 1.86870 0.00318 0.00096 -0.00114 -0.00089 1.86782 A6 1.87332 0.01298 0.00428 0.02003 0.02404 1.89736 A7 1.95115 0.01723 0.00517 0.01911 0.02414 1.97529 A8 1.87434 -0.01642 -0.00497 -0.02214 -0.02784 1.84650 A9 1.88663 -0.01492 -0.00421 -0.02227 -0.02723 1.85940 A10 1.92218 0.01583 0.00507 0.01733 0.02260 1.94478 A11 1.88572 -0.01352 -0.00421 -0.01727 -0.02229 1.86343 A12 1.98649 0.00790 0.00197 0.01727 0.01939 2.00588 A13 1.90567 0.01886 0.00579 0.02372 0.02964 1.93531 A14 1.92447 -0.01939 -0.00619 -0.02337 -0.03089 1.89359 A15 1.94300 -0.02194 -0.00699 -0.02592 -0.03415 1.90885 A16 1.94853 0.00746 0.00191 0.01849 0.02078 1.96930 A17 1.89956 -0.01119 -0.00297 -0.02262 -0.02705 1.87251 A18 1.86302 0.02709 0.00884 0.02982 0.03886 1.90188 A19 1.88264 0.02027 0.00640 0.02582 0.03246 1.91510 A20 2.27887 0.03273 0.01331 -0.00391 0.00940 2.28826 A21 2.29875 -0.00210 0.00134 -0.01556 -0.01422 2.28453 A22 2.23835 -0.00167 0.00139 -0.01475 -0.01335 2.22499 A23 2.26819 0.00158 0.00238 -0.01277 -0.01038 2.25781 A24 2.09790 -0.00364 0.00035 -0.01980 -0.01945 2.07845 A25 2.09951 -0.00678 -0.00050 -0.02451 -0.02500 2.07451 A26 2.08620 -0.00536 -0.00007 -0.02287 -0.02294 2.06326 A27 2.09428 -0.01187 -0.00220 -0.02858 -0.03078 2.06349 A28 1.85671 -0.00623 -0.00213 -0.00457 -0.00669 1.85002 A29 1.83577 0.00546 0.00172 0.00559 0.00731 1.84307 A30 1.87660 -0.00258 -0.00082 -0.00194 -0.00278 1.87382 A31 2.27467 -0.02318 -0.00708 -0.01691 -0.02399 2.25068 A32 1.97770 0.01213 0.00357 0.01071 0.01428 1.99198 A33 2.02695 0.01108 0.00353 0.00652 0.01005 2.03700 A34 2.23619 -0.01188 -0.00335 -0.01076 -0.01413 2.22206 A35 2.01599 0.00363 0.00081 0.00493 0.00572 2.02171 A36 2.02621 0.00833 0.00257 0.00685 0.00940 2.03561 A37 2.09381 -0.00175 -0.00051 -0.00220 -0.00272 2.09109 A38 2.09994 0.00050 0.00016 0.00050 0.00066 2.10059 A39 2.08941 0.00126 0.00036 0.00170 0.00205 2.09146 A40 2.22306 -0.00159 -0.00079 0.00069 -0.00011 2.22295 A41 2.21683 -0.00333 -0.00122 -0.00112 -0.00234 2.21449 A42 1.84250 0.00493 0.00202 0.00051 0.00253 1.84503 A43 1.83671 -0.00559 -0.00195 -0.00398 -0.00597 1.83075 A44 2.12608 -0.01486 -0.00475 -0.00983 -0.01457 2.11151 A45 2.07527 -0.03539 -0.01138 -0.01983 -0.03112 2.04415 A46 1.89692 -0.00612 -0.00187 -0.01472 -0.01658 1.88035 A47 1.96342 0.00217 0.00081 0.00001 0.00086 1.96428 A48 1.93945 0.00081 0.00024 -0.00217 -0.00194 1.93750 A49 1.85903 0.00228 0.00051 0.00861 0.00909 1.86811 A50 1.86258 0.00179 0.00050 0.00406 0.00448 1.86706 A51 1.93734 -0.00104 -0.00025 0.00436 0.00407 1.94141 A52 1.90779 -0.01105 -0.00397 -0.00485 -0.00881 1.89898 A53 1.83639 -0.00043 -0.00023 -0.00101 -0.00123 1.83516 A54 1.85393 0.00688 0.00231 0.01299 0.01530 1.86923 A55 2.12191 0.01382 0.00528 -0.00052 0.00475 2.12666 A56 1.87523 -0.00407 -0.00163 -0.00064 -0.00225 1.87298 A57 1.85227 -0.00506 -0.00179 -0.00355 -0.00534 1.84693 A58 1.95602 -0.00500 -0.00125 -0.00594 -0.00718 1.94883 A59 1.88186 0.00509 0.00155 0.00714 0.00867 1.89053 A60 1.88460 0.00362 0.00107 0.00423 0.00528 1.88988 A61 1.92288 -0.00273 -0.00101 -0.00315 -0.00415 1.91873 A62 1.93023 -0.00128 -0.00051 -0.00290 -0.00340 1.92683 A63 1.88605 0.00075 0.00029 0.00121 0.00146 1.88751 A64 1.90948 0.00277 0.00120 -0.00147 -0.00027 1.90921 A65 1.92568 -0.00099 -0.00023 -0.00458 -0.00481 1.92087 A66 1.91304 0.00311 0.00106 0.00494 0.00600 1.91904 A67 1.92276 -0.00219 -0.00094 -0.00106 -0.00202 1.92075 A68 1.92998 -0.00465 -0.00172 -0.00136 -0.00308 1.92691 A69 1.86258 0.00189 0.00060 0.00363 0.00423 1.86681 A70 1.88455 0.01283 0.00424 0.00826 0.01245 1.89699 A71 1.88183 0.00363 0.00123 0.01296 0.01415 1.89598 A72 1.96694 -0.01118 -0.00348 -0.01896 -0.02241 1.94454 A73 1.92671 -0.00711 -0.00239 -0.00050 -0.00305 1.92366 A74 1.91259 0.00105 0.00018 0.00238 0.00261 1.91520 A75 1.89121 0.00056 0.00016 -0.00391 -0.00370 1.88751 A76 1.89994 0.01255 0.00460 0.00403 0.00857 1.90851 A77 1.87727 0.00208 0.00058 0.01198 0.01250 1.88977 A78 1.95262 -0.01015 -0.00326 -0.01777 -0.02100 1.93162 A79 1.91478 -0.00459 -0.00169 0.00429 0.00246 1.91724 A80 1.92429 0.00002 -0.00030 0.00199 0.00171 1.92600 A81 1.89421 0.00001 0.00004 -0.00402 -0.00394 1.89027 A82 1.95222 -0.00620 -0.00151 -0.00873 -0.01026 1.94196 A83 1.93680 -0.00090 -0.00026 -0.00609 -0.00635 1.93046 A84 1.88790 0.00771 0.00256 0.00664 0.00919 1.89708 A85 1.88196 0.00413 0.00104 0.00569 0.00670 1.88866 A86 1.91419 -0.00489 -0.00189 -0.00167 -0.00355 1.91064 A87 1.88991 0.00015 0.00005 0.00449 0.00454 1.89445 A88 2.06203 0.00013 0.00031 -0.00094 -0.00062 2.06141 A89 1.90400 0.00036 -0.00006 0.00273 0.00267 1.90667 A90 1.87800 0.00132 0.00025 0.00410 0.00435 1.88235 A91 1.88222 0.00046 0.00016 0.00019 0.00035 1.88257 A92 1.84630 -0.00038 -0.00012 -0.00055 -0.00067 1.84563 A93 1.88413 -0.00219 -0.00065 -0.00636 -0.00701 1.87712 A94 1.94529 -0.00212 -0.00071 -0.00371 -0.00445 1.94084 A95 1.96666 -0.00859 -0.00268 -0.00780 -0.01050 1.95616 A96 1.97505 -0.00019 0.00007 -0.00083 -0.00075 1.97430 A97 1.87263 0.00502 0.00157 0.00379 0.00533 1.87795 A98 1.88389 0.00056 0.00017 -0.00151 -0.00135 1.88254 A99 1.81223 0.00638 0.00190 0.01136 0.01328 1.82551 A100 1.93995 -0.00090 -0.00034 -0.00081 -0.00115 1.93880 A101 1.94861 -0.00541 -0.00172 -0.00538 -0.00712 1.94149 A102 1.99906 -0.00190 -0.00045 -0.00297 -0.00342 1.99564 A103 1.87456 0.00271 0.00088 0.00137 0.00224 1.87680 A104 1.85420 0.00176 0.00052 0.00236 0.00288 1.85707 A105 1.83950 0.00455 0.00136 0.00629 0.00765 1.84715 A106 1.88887 0.00245 0.00070 0.00476 0.00550 1.89437 A107 1.80773 0.00396 0.00128 0.00381 0.00510 1.81283 A108 1.90201 -0.00012 -0.00003 0.00867 0.00862 1.91063 A109 2.04373 -0.00732 -0.00227 -0.00776 -0.01008 2.03364 A110 1.91882 -0.00178 -0.00055 -0.01042 -0.01100 1.90781 A111 1.89620 0.00344 0.00108 0.00318 0.00414 1.90034 A112 1.95410 -0.00494 -0.00170 -0.00991 -0.01162 1.94247 A113 1.87243 -0.00275 -0.00081 -0.00299 -0.00377 1.86866 A114 1.84216 0.00536 0.00169 0.02022 0.02193 1.86409 A115 1.94189 0.00682 0.00229 0.00085 0.00308 1.94496 A116 1.91611 -0.00132 -0.00043 -0.00047 -0.00086 1.91525 A117 1.93456 -0.00342 -0.00114 -0.00706 -0.00820 1.92637 A118 1.98531 0.00392 0.00123 -0.00105 0.00005 1.98536 A119 1.98478 -0.00386 -0.00131 -0.00784 -0.00919 1.97559 A120 1.85960 0.00552 0.00175 0.02184 0.02361 1.88322 A121 1.82511 -0.00254 -0.00072 -0.00649 -0.00719 1.81792 A122 1.90038 -0.00244 -0.00080 -0.00081 -0.00171 1.89867 A123 1.90733 -0.00094 -0.00026 -0.00648 -0.00676 1.90057 A124 1.97439 0.00299 0.00115 -0.00506 -0.00407 1.97032 A125 2.03039 -0.00950 -0.00297 -0.02187 -0.02486 2.00553 A126 1.87498 0.00371 0.00122 0.00740 0.00878 1.88376 A127 1.79346 0.00231 0.00057 0.00428 0.00479 1.79825 A128 1.94852 -0.00238 -0.00077 -0.00019 -0.00108 1.94744 A129 1.83852 0.00251 0.00067 0.01660 0.01729 1.85580 A130 2.09622 0.00845 0.00260 0.00487 0.00735 2.10358 A131 2.06436 -0.01507 -0.00548 -0.00297 -0.00856 2.05580 A132 2.12248 0.00659 0.00287 -0.00229 0.00047 2.12295 A133 2.12724 0.00295 0.00117 -0.00021 0.00096 2.12819 A134 2.06822 0.00223 0.00022 0.00468 0.00489 2.07311 A135 2.08715 -0.00519 -0.00139 -0.00461 -0.00600 2.08114 A136 2.08539 -0.00054 -0.00019 -0.00088 -0.00105 2.08434 A137 2.13633 0.00080 0.00041 -0.00149 -0.00105 2.13528 A138 2.06143 -0.00025 -0.00022 0.00241 0.00213 2.06356 A139 2.28779 -0.00585 -0.00173 -0.00623 -0.00801 2.27978 A140 1.87416 -0.01805 -0.00588 -0.00585 -0.01175 1.86241 A141 2.12109 0.02393 0.00762 0.01235 0.01991 2.14100 A142 2.31186 -0.00216 -0.00104 -0.00085 -0.00186 2.30999 A143 1.90558 0.01392 0.00462 0.00575 0.01040 1.91599 A144 2.06572 -0.01176 -0.00358 -0.00488 -0.00853 2.05719 A145 1.96547 0.00482 0.00120 0.00383 0.00500 1.97047 A146 2.17837 -0.00788 -0.00208 -0.01014 -0.01221 2.16616 A147 2.13930 0.00307 0.00088 0.00636 0.00724 2.14654 A148 2.11662 0.03832 0.01231 0.01978 0.03215 2.14877 A149 2.08409 -0.01935 -0.00612 -0.01113 -0.01728 2.06681 A150 2.08246 -0.01897 -0.00619 -0.00865 -0.01487 2.06759 D1 3.12279 -0.00028 -0.00011 0.00071 0.00060 3.12338 D2 1.00368 0.00283 0.00089 0.00354 0.00448 1.00815 D3 -1.03025 -0.00260 -0.00081 -0.00382 -0.00466 -1.03490 D4 2.86890 -0.01325 -0.00421 -0.02002 -0.02389 2.84501 D5 0.85436 0.00049 -0.00028 0.00519 0.00456 0.85891 D6 -1.40761 0.00992 0.00367 0.00255 0.00622 -1.40139 D7 -1.07178 0.02323 0.00727 0.02428 0.03159 -1.04020 D8 1.03698 -0.02548 -0.00790 -0.02477 -0.03278 1.00420 D9 3.13445 0.00347 0.00092 0.00786 0.00885 -3.13989 D10 2.86130 0.00107 0.00102 -0.00554 -0.00417 2.85714 D11 0.89683 0.01579 0.00469 0.02782 0.03239 0.92922 D12 -1.15018 -0.01135 -0.00384 -0.00627 -0.01034 -1.16052 D13 -0.87313 -0.01459 -0.00443 -0.02206 -0.02598 -0.89911 D14 -2.90379 0.01739 0.00540 0.02104 0.02594 -2.87785 D15 1.29875 -0.00565 -0.00203 -0.00433 -0.00638 1.29236 D16 2.68067 0.01487 0.00445 0.02002 0.02402 2.70469 D17 -1.57125 -0.01801 -0.00537 -0.02634 -0.03129 -1.60255 D18 0.54830 0.00144 0.00029 0.00272 0.00304 0.55133 D19 -1.29034 -0.01991 -0.00634 -0.02551 -0.03141 -1.32175 D20 2.96959 0.01419 0.00404 0.02108 0.02472 2.99431 D21 0.80073 0.00125 0.00064 -0.00407 -0.00346 0.79726 D22 -2.95746 0.02139 0.00659 0.03021 0.03603 -2.92143 D23 -0.84728 -0.02041 -0.00635 -0.03134 -0.03690 -0.88418 D24 1.25783 -0.00456 -0.00166 -0.00357 -0.00526 1.25258 D25 -1.20891 -0.02134 -0.00670 -0.03072 -0.03675 -1.24566 D26 2.93831 0.02561 0.00816 0.03117 0.03872 2.97704 D27 0.91063 -0.00680 -0.00246 -0.00342 -0.00594 0.90469 D28 2.53323 0.01825 0.00555 0.02960 0.03441 2.56765 D29 -1.62523 -0.02761 -0.00898 -0.03144 -0.03977 -1.66499 D30 0.38982 0.00925 0.00324 0.00564 0.00898 0.39880 D31 -3.08791 0.00022 0.00005 -0.00036 -0.00031 -3.08822 D32 1.07724 0.00177 0.00059 0.00483 0.00542 1.08266 D33 -0.96895 -0.00182 -0.00064 0.00015 -0.00049 -0.96944 D34 -3.11325 -0.00188 -0.00066 0.00227 0.00156 -3.11168 D35 -1.01076 -0.00146 -0.00055 -0.00063 -0.00115 -1.01192 D36 1.05999 0.00295 0.00093 0.00538 0.00632 1.06631 D37 -1.10785 -0.00265 -0.00103 -0.00993 -0.01082 -1.11867 D38 3.10471 -0.00096 -0.00046 0.00489 0.00430 3.10901 D39 1.05057 -0.00102 -0.00038 -0.00817 -0.00856 1.04201 D40 2.96995 -0.00315 -0.00143 0.03912 0.03765 3.00760 D41 -1.00781 0.00642 0.00235 0.03442 0.03678 -0.97103 D42 0.95164 0.00340 0.00120 0.03538 0.03660 0.98824 D43 1.14403 0.00302 0.00092 0.02342 0.02436 1.16840 D44 -3.05219 -0.00030 -0.00008 0.00808 0.00806 -3.04413 D45 -0.94991 -0.00002 0.00000 0.01022 0.01015 -0.93976 D46 -2.86325 0.00208 0.00064 -0.00113 -0.00049 -2.86374 D47 -0.68249 -0.00299 -0.00094 -0.00559 -0.00654 -0.68903 D48 1.33371 0.00286 0.00092 0.00368 0.00458 1.33829 D49 2.67297 0.00618 0.00200 -0.00542 -0.00336 2.66961 D50 0.53773 0.00263 0.00076 0.00171 0.00247 0.54019 D51 -1.52615 0.00520 0.00161 0.00113 0.00272 -1.52343 D52 -2.14229 -0.00029 -0.00017 0.00732 0.00721 -2.13508 D53 2.06731 -0.00288 -0.00099 -0.00675 -0.00781 2.05950 D54 -0.01130 0.00173 0.00050 0.00096 0.00147 -0.00982 D55 0.89982 0.00108 0.00038 0.01216 0.01260 0.91242 D56 -1.17376 -0.00151 -0.00044 -0.00191 -0.00242 -1.17618 D57 3.03082 0.00310 0.00106 0.00580 0.00687 3.03768 D58 -0.46248 0.01061 0.00352 0.06542 0.06902 -0.39346 D59 2.66243 0.00820 0.00282 0.03753 0.04027 2.70271 D60 2.78088 0.00923 0.00297 0.06033 0.06338 2.84426 D61 -0.37739 0.00682 0.00228 0.03243 0.03463 -0.34275 D62 1.97271 0.00121 0.00040 -0.00298 -0.00268 1.97003 D63 -2.22862 0.00184 0.00056 0.00813 0.00877 -2.21985 D64 -0.14222 -0.00183 -0.00054 0.00037 -0.00017 -0.14239 D65 -1.05871 -0.00035 -0.00011 -0.01511 -0.01531 -1.07402 D66 1.02315 0.00028 0.00004 -0.00400 -0.00386 1.01928 D67 3.10955 -0.00339 -0.00105 -0.01176 -0.01280 3.09675 D68 0.58440 -0.01005 -0.00323 -0.06510 -0.06833 0.51608 D69 -2.52008 -0.00950 -0.00304 -0.06071 -0.06376 -2.58383 D70 -2.66791 -0.00875 -0.00281 -0.05302 -0.05582 -2.72373 D71 0.51079 -0.00819 -0.00261 -0.04863 -0.05125 0.45955 D72 0.04812 -0.00110 -0.00034 -0.00856 -0.00890 0.03922 D73 -3.10388 -0.00060 -0.00019 -0.00396 -0.00415 -3.10803 D74 -3.08495 -0.00099 -0.00031 -0.00766 -0.00796 -3.09291 D75 0.04624 -0.00049 -0.00016 -0.00305 -0.00321 0.04302 D76 0.88750 0.00303 0.00097 0.03859 0.03956 0.92706 D77 -1.14565 0.00070 0.00023 0.03503 0.03530 -1.11035 D78 2.96311 0.00332 0.00104 0.04591 0.04687 3.00998 D79 -2.20509 0.00261 0.00081 0.03616 0.03700 -2.16809 D80 2.04494 0.00028 0.00007 0.03261 0.03274 2.07769 D81 -0.12948 0.00290 0.00088 0.04348 0.04431 -0.08517 D82 0.04653 0.00089 0.00028 0.00632 0.00649 0.05302 D83 -3.07623 -0.00129 -0.00041 -0.01088 -0.01121 -3.08744 D84 -3.13567 0.00108 0.00035 0.00830 0.00852 -3.12716 D85 0.02475 -0.00110 -0.00034 -0.00891 -0.00919 0.01556 D86 3.08192 0.00094 0.00029 0.00961 0.00990 3.09181 D87 -0.04843 0.00051 0.00016 0.00489 0.00507 -0.04336 D88 -0.01926 0.00070 0.00021 0.00760 0.00782 -0.01144 D89 3.13358 0.00027 0.00008 0.00287 0.00299 3.13657 D90 -3.12220 -0.00027 -0.00008 -0.00425 -0.00440 -3.12660 D91 0.01081 -0.00015 -0.00005 -0.00265 -0.00274 0.00807 D92 0.00519 -0.00030 -0.00009 -0.00304 -0.00312 0.00207 D93 3.13583 0.00004 0.00001 0.00143 0.00150 3.13733 D94 3.12197 0.00071 0.00023 0.00770 0.00790 3.12988 D95 -0.00966 0.00023 0.00008 0.00331 0.00337 -0.00629 D96 -0.00518 -0.00035 -0.00011 -0.00223 -0.00233 -0.00751 D97 3.14096 -0.00029 -0.00009 -0.00284 -0.00291 3.13805 D98 -3.12168 -0.00108 -0.00032 -0.01144 -0.01182 -3.13350 D99 -0.00117 0.00094 0.00030 0.00763 0.00798 0.00681 D100 0.01071 -0.00029 -0.00010 -0.00334 -0.00340 0.00730 D101 -3.13543 -0.00035 -0.00012 -0.00273 -0.00283 -3.13826 D102 -0.97031 -0.00077 -0.00010 -0.00634 -0.00645 -0.97676 D103 -3.11368 -0.00082 -0.00029 0.00017 -0.00011 -3.11380 D104 1.03434 -0.00048 -0.00030 0.00612 0.00584 1.04018 D105 1.08395 -0.00060 -0.00019 -0.00518 -0.00537 1.07858 D106 -1.05943 -0.00065 -0.00038 0.00133 0.00097 -1.05846 D107 3.08860 -0.00031 -0.00038 0.00728 0.00692 3.09552 D108 -3.01482 0.00030 0.00029 -0.00109 -0.00084 -3.01565 D109 1.12499 0.00025 0.00010 0.00542 0.00550 1.13050 D110 -1.01017 0.00059 0.00009 0.01137 0.01145 -0.99871 D111 3.11520 0.00220 0.00071 0.05304 0.05374 -3.11425 D112 -1.04819 0.00137 0.00060 0.04573 0.04632 -1.00187 D113 1.00651 -0.00050 -0.00030 0.04871 0.04841 1.05492 D114 0.99573 0.00169 0.00048 0.05621 0.05671 1.05244 D115 3.11553 0.00086 0.00037 0.04890 0.04930 -3.11836 D116 -1.11296 -0.00101 -0.00052 0.05188 0.05138 -1.06158 D117 -1.07500 0.00085 0.00026 0.04478 0.04502 -1.02998 D118 1.04480 0.00002 0.00015 0.03747 0.03761 1.08241 D119 3.09950 -0.00185 -0.00075 0.04045 0.03969 3.13919 D120 -0.93197 0.00248 0.00081 0.01941 0.02023 -0.91173 D121 -3.03846 0.00358 0.00119 0.02268 0.02385 -3.01461 D122 1.19520 0.00149 0.00055 0.01405 0.01461 1.20981 D123 1.14458 -0.00232 -0.00068 0.00692 0.00623 1.15081 D124 -0.96192 -0.00122 -0.00031 0.01018 0.00985 -0.95206 D125 -3.01144 -0.00331 -0.00095 0.00156 0.00061 -3.01083 D126 -3.11754 0.00057 0.00007 0.01889 0.01897 -3.09856 D127 1.05915 0.00167 0.00045 0.02215 0.02259 1.08175 D128 -0.99037 -0.00042 -0.00019 0.01353 0.01335 -0.97702 D129 1.05867 -0.00275 -0.00092 -0.02952 -0.03046 1.02822 D130 -3.13173 -0.00356 -0.00120 -0.03196 -0.03316 3.11829 D131 -1.04291 -0.00301 -0.00102 -0.02988 -0.03091 -1.07382 D132 -1.00668 0.00311 0.00091 -0.01304 -0.01213 -1.01881 D133 1.08610 0.00229 0.00063 -0.01548 -0.01484 1.07127 D134 -3.10826 0.00284 0.00080 -0.01339 -0.01258 -3.12085 D135 -3.02555 -0.00009 0.00014 -0.02785 -0.02771 -3.05326 D136 -0.93276 -0.00090 -0.00014 -0.03029 -0.03042 -0.96319 D137 1.15605 -0.00035 0.00003 -0.02821 -0.02817 1.12788 D138 1.00804 0.00285 0.00100 -0.00587 -0.00482 1.00322 D139 -2.11717 0.00500 0.00162 0.02146 0.02302 -2.09415 D140 -3.09856 -0.00253 -0.00076 -0.01399 -0.01469 -3.11325 D141 0.05942 -0.00038 -0.00015 0.01335 0.01315 0.07257 D142 -0.95259 -0.00258 -0.00075 -0.01852 -0.01922 -0.97181 D143 2.20539 -0.00042 -0.00013 0.00881 0.00862 2.21401 D144 3.12917 0.00377 0.00121 -0.00793 -0.00673 3.12243 D145 1.07599 -0.00419 -0.00143 -0.02815 -0.02957 1.04642 D146 -1.00563 -0.00116 -0.00027 -0.02451 -0.02477 -1.03040 D147 -1.05867 0.00504 0.00166 -0.00496 -0.00331 -1.06198 D148 -3.11184 -0.00291 -0.00098 -0.02517 -0.02615 -3.13799 D149 1.08972 0.00012 0.00018 -0.02154 -0.02135 1.06838 D150 1.02529 0.00342 0.00104 -0.00730 -0.00627 1.01901 D151 -1.02789 -0.00453 -0.00160 -0.02751 -0.02911 -1.05700 D152 -3.10951 -0.00150 -0.00044 -0.02388 -0.02431 -3.13382 D153 3.06491 -0.00374 -0.00117 0.00050 -0.00069 3.06422 D154 -1.06165 -0.00270 -0.00076 0.00241 0.00164 -1.06002 D155 0.97814 -0.00437 -0.00143 -0.00142 -0.00286 0.97528 D156 -1.16834 0.00344 0.00124 0.01974 0.02099 -1.14736 D157 0.98828 0.00448 0.00165 0.02165 0.02331 1.01159 D158 3.02807 0.00280 0.00098 0.01782 0.01881 3.04688 D159 0.91685 0.00059 0.00003 0.01870 0.01873 0.93558 D160 3.07347 0.00163 0.00045 0.02061 0.02106 3.09452 D161 -1.16993 -0.00005 -0.00022 0.01679 0.01656 -1.15336 D162 1.30676 -0.00045 -0.00023 -0.04283 -0.04309 1.26367 D163 -2.88131 -0.00263 -0.00084 -0.05282 -0.05365 -2.93496 D164 -0.73327 -0.00324 -0.00102 -0.06154 -0.06257 -0.79585 D165 -0.82741 0.00181 0.00035 -0.03354 -0.03319 -0.86060 D166 1.26771 -0.00037 -0.00025 -0.04352 -0.04375 1.22396 D167 -2.86744 -0.00098 -0.00043 -0.05225 -0.05267 -2.92011 D168 -2.88181 0.00196 0.00074 -0.04125 -0.04051 -2.92233 D169 -0.78669 -0.00022 0.00014 -0.05123 -0.05107 -0.83777 D170 1.36134 -0.00083 -0.00005 -0.05996 -0.05999 1.30134 D171 -3.07465 -0.00019 -0.00005 -0.00197 -0.00202 -3.07667 D172 0.03109 -0.00070 -0.00021 -0.00631 -0.00652 0.02457 D173 1.04109 -0.00117 -0.00035 -0.00514 -0.00549 1.03560 D174 -2.13636 -0.00169 -0.00051 -0.00948 -0.00999 -2.14635 D175 -0.97143 0.00132 0.00039 0.00234 0.00273 -0.96870 D176 2.13430 0.00081 0.00022 -0.00199 -0.00177 2.13253 D177 2.73057 -0.00360 -0.00112 -0.01105 -0.01215 2.71842 D178 0.55514 0.00063 0.00027 0.00409 0.00438 0.55952 D179 -1.48188 0.00414 0.00132 0.01527 0.01659 -1.46530 D180 -1.47553 -0.00178 -0.00059 -0.00669 -0.00727 -1.48280 D181 2.63223 0.00245 0.00080 0.00845 0.00926 2.64149 D182 0.59521 0.00596 0.00185 0.01963 0.02146 0.61667 D183 0.71025 -0.00689 -0.00217 -0.02417 -0.02636 0.68388 D184 -1.46518 -0.00267 -0.00078 -0.00903 -0.00983 -1.47501 D185 2.78098 0.00085 0.00026 0.00215 0.00237 2.78335 D186 -2.36482 0.00496 0.00161 0.02732 0.02894 -2.33588 D187 -0.16143 -0.00343 -0.00099 0.00020 -0.00081 -0.16224 D188 1.80093 -0.00030 -0.00024 0.02146 0.02122 1.82215 D189 1.77554 0.00868 0.00284 0.04105 0.04390 1.81944 D190 -2.30426 0.00029 0.00023 0.01393 0.01416 -2.29010 D191 -0.34190 0.00342 0.00099 0.03519 0.03619 -0.30571 D192 -0.36188 0.00801 0.00258 0.04602 0.04861 -0.31327 D193 1.84151 -0.00038 -0.00002 0.01889 0.01887 1.86038 D194 -2.47931 0.00275 0.00073 0.04015 0.04089 -2.43842 D195 -0.24433 0.00180 0.00063 -0.00730 -0.00663 -0.25097 D196 -2.41115 0.00205 0.00056 0.00925 0.00978 -2.40137 D197 1.82975 0.00272 0.00091 0.00111 0.00191 1.83166 D198 1.93143 0.00252 0.00085 -0.01811 -0.01719 1.91424 D199 -0.23538 0.00277 0.00078 -0.00157 -0.00078 -0.23616 D200 -2.27767 0.00344 0.00113 -0.00971 -0.00865 -2.28631 D201 -2.31953 -0.00206 -0.00057 -0.02543 -0.02592 -2.34546 D202 1.79684 -0.00181 -0.00064 -0.00889 -0.00951 1.78733 D203 -0.24545 -0.00114 -0.00029 -0.01703 -0.01738 -0.26283 D204 0.01947 -0.00026 -0.00008 -0.00206 -0.00215 0.01732 D205 -3.11290 -0.00049 -0.00015 -0.00382 -0.00400 -3.11690 D206 -3.13239 0.00023 0.00007 0.00247 0.00252 -3.12987 D207 0.01842 -0.00000 0.00000 0.00071 0.00067 0.01910 D208 -0.02282 0.00084 0.00026 0.00742 0.00766 -0.01516 D209 3.11157 0.00098 0.00030 0.00877 0.00907 3.12064 D210 3.13542 -0.00076 -0.00024 -0.00759 -0.00797 3.12745 D211 -0.01337 -0.00062 -0.00020 -0.00623 -0.00657 -0.01993 Item Value Threshold Converged? Maximum Force 0.144071 0.002500 NO RMS Force 0.022704 0.001667 NO Maximum Displacement 0.636763 0.010000 NO RMS Displacement 0.176442 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H36N7O16P3S)] Deg. of freedom 246 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 12.238459 0.879969 3.278878 2 15 0 -0.328848 -0.317473 -2.277569 3 15 0 -2.250523 -2.282239 -2.216329 4 15 0 -5.886294 -3.279194 2.092207 5 8 0 -0.851040 -1.736563 -2.332387 6 8 0 1.131510 -0.539706 -2.029806 7 8 0 -2.818365 -1.686448 -0.962671 8 8 0 -5.995578 -1.774604 2.164244 9 8 0 -0.868153 0.423016 -1.089274 10 8 0 -2.115454 -3.753480 -1.972682 11 8 0 -6.525953 -3.859934 3.311759 12 8 0 -6.654548 -3.776783 0.906963 13 8 0 3.558736 -1.281603 1.212600 14 8 0 -6.757084 0.734382 2.832175 15 8 0 -3.890811 0.565002 0.661469 16 8 0 -0.484648 0.413198 -3.526993 17 8 0 -3.026283 -2.023874 -3.427154 18 8 0 -4.498652 -3.745693 2.013850 19 8 0 5.979936 -2.512174 1.028470 20 8 0 8.936445 2.743829 -0.537097 21 7 0 6.295973 -1.193314 -0.724846 22 7 0 9.969628 0.824041 -0.053838 23 7 0 -4.450707 6.851396 -0.511101 24 7 0 -4.533933 2.667698 1.423202 25 7 0 -4.066455 4.844591 1.734349 26 7 0 -5.238939 5.067069 -1.752548 27 7 0 -5.338284 2.853811 -0.893842 28 6 0 3.322085 -1.043692 -1.207519 29 6 0 4.026145 -1.812834 -0.033495 30 6 0 10.922371 0.421472 2.114058 31 6 0 1.780761 -1.170904 -1.002184 32 6 0 11.000565 1.246933 0.812681 33 6 0 7.607549 -0.725695 -0.507750 34 6 0 -4.129271 -1.480950 -0.664018 35 6 0 7.646853 0.812815 -0.718174 36 6 0 3.658680 0.480634 -1.211252 37 6 0 3.654183 -1.699667 -2.585344 38 6 0 -4.618999 1.254672 1.678300 39 6 0 -4.289371 -0.807055 0.707486 40 6 0 -6.026463 0.627012 1.615313 41 6 0 -5.769147 -0.836800 1.186330 42 6 0 5.506318 -1.861869 0.095921 43 6 0 8.910469 1.519527 -0.441669 44 6 0 -4.737755 5.558646 -0.598794 45 6 0 -4.839260 3.317809 0.268266 46 6 0 -4.532490 4.666173 0.472895 47 6 0 -4.080333 3.628978 2.279708 48 6 0 -5.530452 3.750163 -1.881227 49 1 0 11.815810 0.001313 4.221823 50 1 0 -0.458689 1.198938 -0.824436 51 1 0 -1.892299 -4.299009 -2.673687 52 1 0 -6.097311 -3.759721 4.115057 53 1 0 -6.343530 -4.519798 0.469505 54 1 0 3.922019 -1.864996 1.907295 55 1 0 -6.933834 1.687404 2.949079 56 1 0 5.914418 -0.918384 -1.563330 57 1 0 10.006496 -0.100602 -0.332515 58 1 0 -4.631878 7.435025 -1.258468 59 1 0 -4.054684 7.209639 0.292836 60 1 0 3.695225 -2.858433 -0.083070 61 1 0 9.957957 0.586289 2.602801 62 1 0 11.015022 -0.646175 1.894526 63 1 0 1.491706 -2.229441 -0.967913 64 1 0 1.485007 -0.727576 -0.044562 65 1 0 11.962287 1.082616 0.317987 66 1 0 10.914822 2.311826 1.045266 67 1 0 8.271189 -1.216886 -1.228305 68 1 0 7.946212 -0.980350 0.499855 69 1 0 -4.600541 -0.840231 -1.417443 70 1 0 -4.643031 -2.446587 -0.657996 71 1 0 7.350577 1.044235 -1.747382 72 1 0 6.902934 1.262032 -0.051352 73 1 0 3.335293 -2.745997 -2.610207 74 1 0 3.466876 0.930287 -0.233405 75 1 0 3.068594 1.029711 -1.948796 76 1 0 4.690539 0.688646 -1.476763 77 1 0 3.147249 -1.181581 -3.402797 78 1 0 4.713804 -1.694599 -2.841691 79 1 0 -4.175426 1.035236 2.659160 80 1 0 -3.640606 -1.301324 1.441063 81 1 0 -6.602497 1.130473 0.831151 82 1 0 -6.458095 -1.040857 0.356333 83 1 0 -3.768869 3.441366 3.258990 84 1 0 -5.919159 3.413825 -2.789819 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0652729 0.0177149 0.0162863 808 basis functions, 1584 primitive gaussians, 808 cartesian basis functions 200 alpha electrons 200 beta electrons nuclear repulsion energy 7402.7705120161 Hartrees. NAtoms= 84 NActive= 84 NUniq= 84 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) (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) (A) (A) (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= 9.98D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -3831.04990782 A.U. after 13 cycles Convg = 0.5085D-08 -V/T = 2.0059 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.117672938 RMS 0.018303792 Step number 3 out of a maximum of 457 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.01D+00 RLast= 4.24D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00229 0.00230 0.00230 0.00230 0.00230 Eigenvalues --- 0.00230 0.00233 0.00299 0.00345 0.00950 Eigenvalues --- 0.01174 0.01253 0.01306 0.01364 0.01477 Eigenvalues --- 0.01804 0.01853 0.01893 0.02071 0.02098 Eigenvalues --- 0.02166 0.02170 0.02216 0.02218 0.02255 Eigenvalues --- 0.02299 0.02351 0.02365 0.02376 0.02384 Eigenvalues --- 0.02394 0.02409 0.02483 0.02673 0.02890 Eigenvalues --- 0.02890 0.03007 0.03037 0.03129 0.03648 Eigenvalues --- 0.03787 0.03976 0.03989 0.04317 0.04688 Eigenvalues --- 0.04721 0.04746 0.04804 0.04986 0.05051 Eigenvalues --- 0.05056 0.05125 0.05159 0.05163 0.05171 Eigenvalues --- 0.05190 0.05234 0.05273 0.05282 0.05334 Eigenvalues --- 0.05353 0.05363 0.05412 0.05427 0.05442 Eigenvalues --- 0.05481 0.05508 0.05512 0.05545 0.05556 Eigenvalues --- 0.05589 0.05613 0.05620 0.05794 0.05835 Eigenvalues --- 0.05947 0.06071 0.06284 0.07632 0.08719 Eigenvalues --- 0.09207 0.09240 0.09344 0.10434 0.10695 Eigenvalues --- 0.11330 0.11656 0.11787 0.12577 0.12651 Eigenvalues --- 0.13398 0.13454 0.13634 0.13781 0.13787 Eigenvalues --- 0.13901 0.14007 0.14263 0.14420 0.14496 Eigenvalues --- 0.14632 0.14674 0.15062 0.15370 0.15555 Eigenvalues --- 0.15769 0.15833 0.15963 0.15967 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 0.16000 0.16012 0.16140 Eigenvalues --- 0.16182 0.16915 0.19117 0.19570 0.19887 Eigenvalues --- 0.20172 0.21627 0.21880 0.21925 0.21969 Eigenvalues --- 0.21972 0.22024 0.22049 0.22082 0.22084 Eigenvalues --- 0.22097 0.22229 0.22353 0.22438 0.22521 Eigenvalues --- 0.23414 0.23633 0.24568 0.24886 0.24967 Eigenvalues --- 0.24984 0.24985 0.24998 0.24999 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25010 Eigenvalues --- 0.25159 0.25417 0.25641 0.25883 0.25976 Eigenvalues --- 0.26077 0.26317 0.26858 0.27106 0.27693 Eigenvalues --- 0.27992 0.28040 0.33861 0.33961 0.34058 Eigenvalues --- 0.34130 0.34200 0.34202 0.34225 0.34235 Eigenvalues --- 0.34266 0.34275 0.34297 0.34340 0.34430 Eigenvalues --- 0.34457 0.34487 0.34526 0.34544 0.34570 Eigenvalues --- 0.34574 0.34624 0.34673 0.35187 0.35875 Eigenvalues --- 0.37103 0.38373 0.38799 0.38960 0.39780 Eigenvalues --- 0.39821 0.40571 0.41739 0.43234 0.44031 Eigenvalues --- 0.44397 0.47783 0.48357 0.49335 0.50117 Eigenvalues --- 0.50841 0.51249 0.51325 0.51815 0.52907 Eigenvalues --- 0.53198 0.54698 0.55594 0.56208 0.56872 Eigenvalues --- 0.60067 0.61085 0.61124 0.61748 0.63331 Eigenvalues --- 0.64657 0.69513 0.70100 0.74944 0.76585 Eigenvalues --- 0.76806 0.77048 0.80396 0.89693 0.93121 Eigenvalues --- 0.93640 0.94261 0.95670 0.97724 0.99135 Eigenvalues --- 0.99247 0.99908 1.00466 1.00863 1.01300 Eigenvalues --- 1.021511000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.852 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 4.83704 -3.83704 Cosine: 0.852 > 0.500 Length: 1.172 GDIIS step was calculated using 2 of the last 3 vectors. Maximum step size ( 0.600) exceeded in Quadratic search. -- Step size scaled by 0.281 Iteration 1 RMS(Cart)= 0.20048467 RMS(Int)= 0.00885761 Iteration 2 RMS(Cart)= 0.03707099 RMS(Int)= 0.00036702 Iteration 3 RMS(Cart)= 0.00100708 RMS(Int)= 0.00030850 Iteration 4 RMS(Cart)= 0.00000044 RMS(Int)= 0.00030850 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.43240 0.01389 0.01645 -0.00280 0.01365 3.44605 R2 2.56322 -0.00341 -0.00424 0.00023 -0.00401 2.55921 R3 2.85937 0.10754 0.03720 0.00881 0.04601 2.90538 R4 2.83044 0.10481 0.03568 0.00538 0.04106 2.87150 R5 2.83536 0.09547 0.03488 0.00774 0.04262 2.87798 R6 2.75097 0.02692 0.00885 -0.00226 0.00659 2.75756 R7 2.84702 0.11767 0.03992 0.00863 0.04855 2.89558 R8 2.83400 0.08084 0.02949 0.00815 0.03764 2.87164 R9 2.82964 0.10197 0.03574 0.00865 0.04440 2.87404 R10 2.76097 0.02785 0.00959 -0.00304 0.00655 2.76752 R11 2.85400 0.07608 0.02933 0.00764 0.03697 2.89097 R12 2.82432 0.10314 0.03571 0.00800 0.04372 2.86804 R13 2.82993 0.09885 0.03502 0.00974 0.04476 2.87469 R14 2.77044 0.03692 0.01238 -0.00550 0.00687 2.77731 R15 2.58827 0.04392 0.02410 0.00551 0.02960 2.61787 R16 2.57024 0.05243 0.02633 0.00622 0.03255 2.60278 R17 2.59593 0.03492 0.01896 0.00497 0.02392 2.61985 R18 1.73181 0.05848 0.01984 0.00455 0.02439 1.75620 R19 1.73073 0.06019 0.02017 0.00512 0.02529 1.75603 R20 1.73100 0.05974 0.02005 0.00510 0.02515 1.75614 R21 1.73214 0.05832 0.01995 0.00503 0.02499 1.75713 R22 2.70794 -0.00050 -0.00025 -0.00232 -0.00257 2.70536 R23 1.84664 -0.00438 -0.00290 0.00122 -0.00168 1.84496 R24 2.68985 -0.00316 -0.00190 -0.00606 -0.00796 2.68189 R25 1.84493 -0.00547 -0.00343 -0.00018 -0.00361 1.84133 R26 2.69897 -0.00392 -0.00518 -0.00161 -0.00688 2.69209 R27 2.70139 0.00140 0.00058 -0.00031 0.00023 2.70162 R28 2.32740 0.00950 0.00134 -0.00090 0.00044 2.32784 R29 2.32113 0.00480 -0.00075 -0.00144 -0.00219 2.31894 R30 2.66313 0.03300 0.01961 -0.00012 0.01949 2.68261 R31 2.49571 0.04380 0.01830 -0.00095 0.01736 2.51307 R32 1.81672 0.05000 0.02073 0.00199 0.02272 1.83944 R33 2.66748 0.03156 0.01939 -0.00070 0.01869 2.68617 R34 2.50411 0.05097 0.02193 -0.00001 0.02192 2.52603 R35 1.82629 0.04650 0.01986 0.00156 0.02142 1.84771 R36 2.50792 0.02670 0.01263 0.00071 0.01334 2.52127 R37 1.82435 0.04508 0.01883 0.00216 0.02099 1.84534 R38 1.82384 0.04504 0.01882 0.00203 0.02085 1.84469 R39 2.71816 0.00031 -0.00021 0.00183 0.00162 2.71977 R40 2.57013 0.01834 0.01196 0.00291 0.01489 2.58502 R41 2.57961 0.02039 0.01134 -0.00003 0.01131 2.59091 R42 2.56355 0.02396 0.01330 0.00108 0.01437 2.57792 R43 2.51789 -0.01868 -0.01328 -0.00139 -0.01469 2.50320 R44 2.55217 -0.01230 -0.00804 0.00414 -0.00393 2.54823 R45 2.56041 -0.00820 -0.00622 -0.00128 -0.00747 2.55294 R46 2.54574 -0.01429 -0.00893 0.00431 -0.00458 2.54116 R47 2.54609 -0.01543 -0.01015 0.00328 -0.00681 2.53928 R48 2.96730 -0.01081 -0.01687 0.00415 -0.01272 2.95458 R49 2.94823 -0.00571 -0.00778 0.00041 -0.00737 2.94086 R50 2.94996 -0.00927 -0.01092 0.00035 -0.01057 2.93939 R51 2.95124 -0.00983 -0.01209 -0.00048 -0.01257 2.93866 R52 2.80932 0.03445 0.02466 0.00339 0.02805 2.83737 R53 2.07461 0.00329 0.00270 0.00022 0.00293 2.07754 R54 2.91599 -0.00222 -0.00371 -0.00169 -0.00540 2.91058 R55 2.06675 0.00037 0.00029 -0.00020 0.00009 2.06683 R56 2.06720 0.00129 0.00100 0.00008 0.00108 2.06827 R57 2.07460 0.00216 0.00110 -0.00114 -0.00004 2.07455 R58 2.07100 0.00059 -0.00023 -0.00190 -0.00214 2.06886 R59 2.06718 0.00307 0.00241 -0.00053 0.00188 2.06907 R60 2.06616 -0.00124 -0.00109 0.00043 -0.00066 2.06550 R61 2.93537 -0.00289 -0.00528 -0.00388 -0.00916 2.92621 R62 2.07086 0.00422 0.00332 -0.00104 0.00228 2.07314 R63 2.06561 -0.00104 -0.00114 0.00054 -0.00060 2.06501 R64 2.90354 -0.00904 -0.01218 -0.00054 -0.01272 2.89082 R65 2.07032 0.00109 0.00047 -0.00035 0.00012 2.07044 R66 2.06702 0.00131 0.00051 0.00147 0.00198 2.06900 R67 2.78542 0.03486 0.02491 0.00190 0.02680 2.81222 R68 2.07061 0.00121 0.00083 0.00030 0.00113 2.07174 R69 2.06997 0.00007 0.00014 0.00044 0.00059 2.07056 R70 2.06591 0.00093 0.00080 -0.00055 0.00025 2.06617 R71 2.06461 0.00127 0.00077 0.00058 0.00134 2.06596 R72 2.05146 0.00479 0.00552 -0.00057 0.00495 2.05641 R73 2.06760 0.00195 0.00165 0.00026 0.00191 2.06951 R74 2.06459 0.00039 0.00033 -0.00056 -0.00022 2.06436 R75 2.06018 0.00382 0.00361 -0.00016 0.00346 2.06364 R76 2.91464 -0.00213 -0.00168 0.00241 0.00071 2.91535 R77 2.07612 0.00130 0.00122 0.00011 0.00132 2.07744 R78 2.93967 0.00144 0.00043 0.00134 0.00183 2.94150 R79 2.07296 0.00024 0.00057 -0.00014 0.00042 2.07339 R80 2.92327 -0.00264 -0.00151 0.00105 -0.00039 2.92288 R81 2.07026 0.00028 0.00043 -0.00060 -0.00017 2.07009 R82 2.07456 -0.00061 -0.00105 -0.00073 -0.00178 2.07278 R83 2.66388 0.00267 0.00195 -0.00026 0.00163 2.66551 R84 2.64161 0.00159 0.00222 -0.00270 -0.00048 2.64113 R85 1.97402 0.02933 0.01858 0.00068 0.01926 1.99328 R86 1.97271 0.03171 0.02009 0.00148 0.02156 1.99427 A1 1.62735 0.01045 0.01814 -0.00587 0.01227 1.63962 A2 1.77555 0.00634 -0.00840 0.01234 0.00307 1.77861 A3 1.94712 -0.03651 -0.05791 0.00406 -0.05413 1.89299 A4 1.98526 0.00753 0.01547 -0.00100 0.01454 1.99981 A5 1.86782 0.00170 -0.00096 -0.00017 -0.00220 1.86561 A6 1.89736 0.00866 0.02593 -0.00973 0.01572 1.91308 A7 1.97529 0.01290 0.02604 -0.00434 0.02150 1.99679 A8 1.84650 -0.01106 -0.03002 0.01833 -0.01305 1.83346 A9 1.85940 -0.01219 -0.02937 0.00134 -0.02921 1.83019 A10 1.94478 0.01198 0.02438 -0.00308 0.02156 1.96634 A11 1.86343 -0.01167 -0.02405 -0.00215 -0.02746 1.83597 A12 2.00588 0.00577 0.02091 -0.00340 0.01771 2.02358 A13 1.93531 0.01398 0.03197 -0.00962 0.02264 1.95795 A14 1.89359 -0.01619 -0.03331 0.00234 -0.03327 1.86032 A15 1.90885 -0.01772 -0.03684 0.00520 -0.03383 1.87502 A16 1.96930 0.00640 0.02241 0.00075 0.02380 1.99311 A17 1.87251 -0.00891 -0.02918 0.00780 -0.02396 1.84854 A18 1.90188 0.02031 0.04191 -0.00867 0.03358 1.93546 A19 1.91510 0.01513 0.03501 -0.00696 0.02846 1.94357 A20 2.28826 0.02884 0.01013 0.01521 0.02534 2.31361 A21 2.28453 -0.00375 -0.01534 -0.01348 -0.02882 2.25572 A22 2.22499 -0.00260 -0.01440 -0.00897 -0.02338 2.20162 A23 2.25781 -0.00106 -0.01120 -0.01433 -0.02553 2.23228 A24 2.07845 -0.00333 -0.02097 -0.00655 -0.02752 2.05093 A25 2.07451 -0.00561 -0.02697 -0.00536 -0.03233 2.04218 A26 2.06326 -0.00407 -0.02474 -0.00161 -0.02635 2.03691 A27 2.06349 -0.00917 -0.03320 -0.00169 -0.03489 2.02860 A28 1.85002 -0.00467 -0.00722 0.00182 -0.00540 1.84462 A29 1.84307 0.00416 0.00788 -0.00082 0.00706 1.85014 A30 1.87382 -0.00190 -0.00300 -0.00063 -0.00369 1.87012 A31 2.25068 -0.01912 -0.02587 -0.00671 -0.03260 2.21808 A32 1.99198 0.01007 0.01540 0.00452 0.01991 2.01189 A33 2.03700 0.00908 0.01084 0.00265 0.01347 2.05048 A34 2.22206 -0.01074 -0.01524 -0.00939 -0.02473 2.19733 A35 2.02171 0.00343 0.00617 0.00416 0.01022 2.03193 A36 2.03561 0.00738 0.01014 0.00620 0.01624 2.05185 A37 2.09109 -0.00139 -0.00293 -0.00028 -0.00321 2.08788 A38 2.10059 0.00037 0.00071 -0.00013 0.00057 2.10117 A39 2.09146 0.00102 0.00221 0.00039 0.00261 2.09407 A40 2.22295 -0.00101 -0.00012 0.00134 0.00122 2.22417 A41 2.21449 -0.00241 -0.00252 0.00099 -0.00154 2.21295 A42 1.84503 0.00343 0.00272 -0.00238 0.00035 1.84538 A43 1.83075 -0.00390 -0.00644 0.00230 -0.00418 1.82656 A44 2.11151 -0.01113 -0.01572 0.00267 -0.01305 2.09846 A45 2.04415 -0.02706 -0.03357 0.00321 -0.03021 2.01394 A46 1.88035 -0.00478 -0.01788 -0.00003 -0.01788 1.86247 A47 1.96428 0.00227 0.00093 0.00531 0.00628 1.97057 A48 1.93750 0.00021 -0.00210 -0.00250 -0.00459 1.93292 A49 1.86811 0.00120 0.00980 -0.00659 0.00316 1.87127 A50 1.86706 0.00187 0.00483 0.00459 0.00926 1.87632 A51 1.94141 -0.00089 0.00439 -0.00092 0.00339 1.94480 A52 1.89898 -0.00828 -0.00950 0.00447 -0.00502 1.89396 A53 1.83516 -0.00034 -0.00133 0.00097 -0.00035 1.83481 A54 1.86923 0.00500 0.01650 -0.00634 0.01017 1.87940 A55 2.12666 0.01073 0.00512 -0.00010 0.00501 2.13168 A56 1.87298 -0.00285 -0.00242 0.00402 0.00162 1.87460 A57 1.84693 -0.00416 -0.00576 -0.00440 -0.01016 1.83677 A58 1.94883 -0.00489 -0.00775 -0.00729 -0.01505 1.93379 A59 1.89053 0.00411 0.00936 -0.00093 0.00838 1.89891 A60 1.88988 0.00300 0.00569 -0.00049 0.00514 1.89502 A61 1.91873 -0.00171 -0.00448 0.00380 -0.00066 1.91807 A62 1.92683 -0.00061 -0.00367 0.00359 -0.00009 1.92674 A63 1.88751 0.00040 0.00157 0.00143 0.00294 1.89046 A64 1.90921 0.00249 -0.00029 0.00110 0.00080 1.91001 A65 1.92087 -0.00069 -0.00519 0.00298 -0.00222 1.91865 A66 1.91904 0.00170 0.00648 -0.01166 -0.00519 1.91385 A67 1.92075 -0.00172 -0.00217 0.00352 0.00134 1.92209 A68 1.92691 -0.00332 -0.00332 0.00243 -0.00090 1.92601 A69 1.86681 0.00149 0.00456 0.00162 0.00618 1.87300 A70 1.89699 0.00958 0.01342 -0.00361 0.00974 1.90674 A71 1.89598 0.00246 0.01526 -0.00879 0.00637 1.90236 A72 1.94454 -0.00862 -0.02417 0.00020 -0.02393 1.92061 A73 1.92366 -0.00527 -0.00329 0.00351 -0.00001 1.92365 A74 1.91520 0.00124 0.00281 0.00613 0.00905 1.92425 A75 1.88751 0.00042 -0.00399 0.00252 -0.00144 1.88607 A76 1.90851 0.00922 0.00925 -0.00522 0.00395 1.91246 A77 1.88977 0.00130 0.01348 -0.00768 0.00568 1.89545 A78 1.93162 -0.00777 -0.02265 0.00033 -0.02226 1.90936 A79 1.91724 -0.00334 0.00266 0.00295 0.00542 1.92266 A80 1.92600 0.00045 0.00185 0.00596 0.00780 1.93381 A81 1.89027 0.00001 -0.00425 0.00353 -0.00072 1.88955 A82 1.94196 -0.00482 -0.01106 -0.00061 -0.01170 1.93025 A83 1.93046 -0.00052 -0.00685 0.00493 -0.00188 1.92858 A84 1.89708 0.00579 0.00991 -0.00624 0.00357 1.90066 A85 1.88866 0.00339 0.00723 0.00459 0.01180 1.90046 A86 1.91064 -0.00396 -0.00383 -0.00316 -0.00701 1.90363 A87 1.89445 0.00012 0.00490 0.00049 0.00541 1.89986 A88 2.06141 0.00028 -0.00067 0.00097 0.00029 2.06170 A89 1.90667 0.00055 0.00288 0.00321 0.00609 1.91275 A90 1.88235 0.00104 0.00470 0.00159 0.00628 1.88863 A91 1.88257 -0.00001 0.00037 -0.00449 -0.00413 1.87844 A92 1.84563 -0.00034 -0.00072 -0.00006 -0.00079 1.84484 A93 1.87712 -0.00179 -0.00756 -0.00154 -0.00913 1.86799 A94 1.94084 -0.00172 -0.00480 0.00024 -0.00461 1.93623 A95 1.95616 -0.00692 -0.01132 -0.00270 -0.01406 1.94210 A96 1.97430 0.00026 -0.00081 0.00356 0.00276 1.97706 A97 1.87795 0.00397 0.00575 0.00036 0.00601 1.88396 A98 1.88254 0.00035 -0.00146 0.00076 -0.00070 1.88183 A99 1.82551 0.00480 0.01432 -0.00237 0.01198 1.83749 A100 1.93880 -0.00066 -0.00125 0.00055 -0.00071 1.93809 A101 1.94149 -0.00400 -0.00768 0.00232 -0.00538 1.93611 A102 1.99564 -0.00206 -0.00369 -0.00554 -0.00925 1.98639 A103 1.87680 0.00201 0.00242 -0.00006 0.00234 1.87914 A104 1.85707 0.00161 0.00310 0.00139 0.00448 1.86156 A105 1.84715 0.00372 0.00825 0.00159 0.00982 1.85697 A106 1.89437 0.00188 0.00593 0.00003 0.00605 1.90042 A107 1.81283 0.00306 0.00550 -0.00104 0.00447 1.81730 A108 1.91063 -0.00005 0.00929 0.00108 0.01034 1.92097 A109 2.03364 -0.00559 -0.01087 0.00116 -0.00981 2.02384 A110 1.90781 -0.00140 -0.01187 0.00025 -0.01170 1.89612 A111 1.90034 0.00251 0.00447 -0.00147 0.00276 1.90310 A112 1.94247 -0.00347 -0.01254 0.00632 -0.00624 1.93624 A113 1.86866 -0.00192 -0.00406 0.00186 -0.00214 1.86652 A114 1.86409 0.00377 0.02365 -0.00844 0.01522 1.87931 A115 1.94496 0.00500 0.00332 0.00082 0.00405 1.94902 A116 1.91525 -0.00099 -0.00092 -0.00122 -0.00209 1.91316 A117 1.92637 -0.00252 -0.00884 0.00037 -0.00847 1.91790 A118 1.98536 0.00313 0.00005 0.00209 0.00188 1.98724 A119 1.97559 -0.00310 -0.00991 0.00060 -0.00936 1.96623 A120 1.88322 0.00413 0.02547 -0.00427 0.02124 1.90446 A121 1.81792 -0.00190 -0.00776 0.00010 -0.00762 1.81030 A122 1.89867 -0.00209 -0.00185 -0.00231 -0.00434 1.89432 A123 1.90057 -0.00052 -0.00729 0.00402 -0.00332 1.89725 A124 1.97032 0.00275 -0.00439 0.00383 -0.00087 1.96945 A125 2.00553 -0.00733 -0.02681 0.00162 -0.02522 1.98031 A126 1.88376 0.00246 0.00947 -0.00903 0.00078 1.88453 A127 1.79825 0.00140 0.00517 -0.00239 0.00266 1.80091 A128 1.94744 -0.00182 -0.00116 0.00242 0.00099 1.94843 A129 1.85580 0.00230 0.01864 0.00423 0.02288 1.87868 A130 2.10358 0.00673 0.00793 0.00164 0.00938 2.11296 A131 2.05580 -0.01130 -0.00923 0.00371 -0.00571 2.05010 A132 2.12295 0.00453 0.00050 -0.00338 -0.00306 2.11989 A133 2.12819 0.00289 0.00103 0.00312 0.00415 2.13234 A134 2.07311 0.00192 0.00527 0.00161 0.00687 2.07998 A135 2.08114 -0.00482 -0.00648 -0.00430 -0.01079 2.07036 A136 2.08434 -0.00048 -0.00113 -0.00032 -0.00141 2.08293 A137 2.13528 0.00054 -0.00113 -0.00061 -0.00170 2.13358 A138 2.06356 -0.00006 0.00230 0.00092 0.00312 2.06667 A139 2.27978 -0.00502 -0.00864 -0.00272 -0.01142 2.26836 A140 1.86241 -0.01361 -0.01268 0.00277 -0.00993 1.85247 A141 2.14100 0.01864 0.02147 -0.00007 0.02134 2.16233 A142 2.30999 -0.00105 -0.00201 0.00388 0.00192 2.31191 A143 1.91599 0.01042 0.01122 -0.00277 0.00850 1.92448 A144 2.05719 -0.00937 -0.00920 -0.00110 -0.01040 2.04679 A145 1.97047 0.00367 0.00539 -0.00005 0.00531 1.97578 A146 2.16616 -0.00660 -0.01316 -0.00466 -0.01781 2.14835 A147 2.14654 0.00294 0.00781 0.00466 0.01248 2.15902 A148 2.14877 0.02898 0.03468 -0.00553 0.02923 2.17800 A149 2.06681 -0.01474 -0.01863 0.00173 -0.01695 2.04986 A150 2.06759 -0.01424 -0.01604 0.00381 -0.01227 2.05532 D1 3.12338 -0.00021 0.00064 0.00497 0.00560 3.12898 D2 1.00815 0.00226 0.00483 0.00542 0.01033 1.01849 D3 -1.03490 -0.00206 -0.00502 0.00450 -0.00059 -1.03550 D4 2.84501 -0.00962 -0.02577 0.00558 -0.01970 2.82531 D5 0.85891 -0.00024 0.00491 -0.00232 0.00206 0.86097 D6 -1.40139 0.00783 0.00671 0.00099 0.00775 -1.39364 D7 -1.04020 0.01794 0.03407 -0.00313 0.03103 -1.00917 D8 1.00420 -0.01930 -0.03536 0.00689 -0.02861 0.97559 D9 -3.13989 0.00228 0.00954 -0.00407 0.00552 -3.13436 D10 2.85714 0.00252 -0.00449 0.01900 0.01514 2.87228 D11 0.92922 0.01147 0.03494 0.00266 0.03734 0.96655 D12 -1.16052 -0.00811 -0.01115 0.01743 0.00591 -1.15461 D13 -0.89911 -0.01171 -0.02802 -0.01883 -0.04609 -0.94520 D14 -2.87785 0.01174 0.02798 -0.02516 0.00200 -2.87584 D15 1.29236 -0.00457 -0.00689 -0.01245 -0.01928 1.27308 D16 2.70469 0.01099 0.02591 -0.00350 0.02172 2.72641 D17 -1.60255 -0.01288 -0.03375 0.00531 -0.02773 -1.63028 D18 0.55133 0.00018 0.00328 -0.01099 -0.00773 0.54361 D19 -1.32175 -0.01424 -0.03388 0.00286 -0.03011 -1.35186 D20 2.99431 0.00906 0.02666 -0.01762 0.00818 3.00249 D21 0.79726 0.00082 -0.00373 -0.00565 -0.00942 0.78784 D22 -2.92143 0.01494 0.03886 -0.01067 0.02669 -2.89474 D23 -0.88418 -0.01457 -0.03980 0.00284 -0.03544 -0.91962 D24 1.25258 -0.00359 -0.00567 -0.00183 -0.00753 1.24505 D25 -1.24566 -0.01570 -0.03964 0.00201 -0.03632 -1.28199 D26 2.97704 0.01867 0.04177 -0.00963 0.03096 3.00800 D27 0.90469 -0.00534 -0.00641 -0.00102 -0.00756 0.89712 D28 2.56765 0.01327 0.03712 -0.00294 0.03280 2.60045 D29 -1.66499 -0.02037 -0.04289 0.00697 -0.03469 -1.69969 D30 0.39880 0.00703 0.00969 -0.00271 0.00713 0.40593 D31 -3.08822 0.00018 -0.00033 0.00261 0.00228 -3.08594 D32 1.08266 0.00115 0.00584 -0.00433 0.00151 1.08417 D33 -0.96944 -0.00126 -0.00053 -0.00108 -0.00160 -0.97103 D34 -3.11168 -0.00189 0.00169 -0.01326 -0.01164 -3.12332 D35 -1.01192 -0.00115 -0.00124 -0.00457 -0.00577 -1.01769 D36 1.06631 0.00226 0.00682 -0.00489 0.00195 1.06826 D37 -1.11867 -0.00223 -0.01167 -0.00516 -0.01658 -1.13525 D38 3.10901 -0.00083 0.00464 -0.00604 -0.00158 3.10743 D39 1.04201 -0.00092 -0.00923 -0.00604 -0.01534 1.02667 D40 3.00760 -0.00223 0.04061 0.02269 0.06326 3.07086 D41 -0.97103 0.00540 0.03967 0.02624 0.06592 -0.90511 D42 0.98824 0.00266 0.03948 0.01906 0.05857 1.04681 D43 1.16840 0.00247 0.02628 0.01607 0.04239 1.21078 D44 -3.04413 -0.00003 0.00869 0.01817 0.02697 -3.01717 D45 -0.93976 0.00021 0.01095 0.02066 0.03145 -0.90830 D46 -2.86374 0.00150 -0.00053 -0.00292 -0.00345 -2.86719 D47 -0.68903 -0.00234 -0.00706 -0.00213 -0.00922 -0.69826 D48 1.33829 0.00211 0.00494 -0.00387 0.00105 1.33933 D49 2.66961 0.00486 -0.00362 0.00601 0.00246 2.67208 D50 0.54019 0.00205 0.00266 -0.00004 0.00262 0.54281 D51 -1.52343 0.00402 0.00293 0.00290 0.00579 -1.51764 D52 -2.13508 -0.00029 0.00777 -0.00642 0.00141 -2.13367 D53 2.05950 -0.00238 -0.00842 -0.00240 -0.01090 2.04860 D54 -0.00982 0.00134 0.00159 -0.00221 -0.00061 -0.01043 D55 0.91242 0.00090 0.01359 -0.00015 0.01350 0.92592 D56 -1.17618 -0.00119 -0.00261 0.00386 0.00119 -1.17499 D57 3.03768 0.00253 0.00741 0.00406 0.01148 3.04916 D58 -0.39346 0.00834 0.07444 -0.01032 0.06414 -0.32932 D59 2.70271 0.00709 0.04344 0.04214 0.08555 2.78826 D60 2.84426 0.00713 0.06835 -0.01679 0.05160 2.89586 D61 -0.34275 0.00588 0.03736 0.03567 0.07301 -0.26975 D62 1.97003 0.00101 -0.00289 0.00919 0.00615 1.97617 D63 -2.21985 0.00169 0.00946 0.00618 0.01572 -2.20413 D64 -0.14239 -0.00143 -0.00018 0.00382 0.00366 -0.13873 D65 -1.07402 -0.00042 -0.01652 -0.00359 -0.02023 -1.09425 D66 1.01928 0.00025 -0.00417 -0.00661 -0.01065 1.00863 D67 3.09675 -0.00286 -0.01381 -0.00896 -0.02272 3.07403 D68 0.51608 -0.00882 -0.07370 -0.04206 -0.11579 0.40029 D69 -2.58383 -0.00858 -0.06877 -0.05421 -0.12301 -2.70684 D70 -2.72373 -0.00758 -0.06020 -0.02929 -0.08947 -2.81320 D71 0.45955 -0.00733 -0.05527 -0.04145 -0.09669 0.36285 D72 0.03922 -0.00091 -0.00960 -0.00241 -0.01199 0.02723 D73 -3.10803 -0.00058 -0.00448 -0.00514 -0.00964 -3.11767 D74 -3.09291 -0.00078 -0.00858 -0.00028 -0.00885 -3.10176 D75 0.04302 -0.00045 -0.00347 -0.00301 -0.00650 0.03652 D76 0.92706 0.00256 0.04267 0.02601 0.06868 0.99574 D77 -1.11035 0.00078 0.03807 0.02659 0.06474 -1.04561 D78 3.00998 0.00280 0.05056 0.02748 0.07789 3.08787 D79 -2.16809 0.00228 0.03991 0.02781 0.06775 -2.10034 D80 2.07769 0.00050 0.03531 0.02838 0.06382 2.14150 D81 -0.08517 0.00252 0.04780 0.02927 0.07696 -0.00820 D82 0.05302 0.00056 0.00700 -0.00192 0.00489 0.05791 D83 -3.08744 -0.00078 -0.01209 0.00856 -0.00342 -3.09087 D84 -3.12716 0.00068 0.00919 -0.00335 0.00561 -3.12155 D85 0.01556 -0.00066 -0.00991 0.00713 -0.00270 0.01286 D86 3.09181 0.00062 0.01068 -0.00770 0.00296 3.09477 D87 -0.04336 0.00042 0.00547 -0.00026 0.00521 -0.03815 D88 -0.01144 0.00046 0.00843 -0.00628 0.00216 -0.00927 D89 3.13657 0.00025 0.00323 0.00116 0.00442 3.14099 D90 -3.12660 -0.00029 -0.00474 -0.00119 -0.00606 -3.13265 D91 0.00807 -0.00012 -0.00295 0.00206 -0.00095 0.00712 D92 0.00207 -0.00017 -0.00337 0.00263 -0.00071 0.00136 D93 3.13733 -0.00001 0.00161 -0.00475 -0.00311 3.13422 D94 3.12988 0.00048 0.00853 -0.00271 0.00581 3.13568 D95 -0.00629 0.00017 0.00364 -0.00009 0.00356 -0.00273 D96 -0.00751 -0.00021 -0.00251 0.00281 0.00034 -0.00716 D97 3.13805 -0.00020 -0.00314 0.00050 -0.00259 3.13546 D98 -3.13350 -0.00079 -0.01275 0.00816 -0.00468 -3.13818 D99 0.00681 0.00072 0.00861 -0.00376 0.00491 0.01172 D100 0.00730 -0.00022 -0.00367 -0.00087 -0.00451 0.00280 D101 -3.13826 -0.00023 -0.00305 0.00143 -0.00157 -3.13983 D102 -0.97676 -0.00043 -0.00696 -0.08721 -0.09412 -1.07088 D103 -3.11380 -0.00063 -0.00012 -0.09277 -0.09283 3.07656 D104 1.04018 -0.00028 0.00630 -0.09026 -0.08391 0.95628 D105 1.07858 -0.00070 -0.00579 -0.09225 -0.09803 0.98054 D106 -1.05846 -0.00090 0.00104 -0.09780 -0.09675 -1.15521 D107 3.09552 -0.00054 0.00746 -0.09530 -0.08782 3.00770 D108 -3.01565 0.00003 -0.00090 -0.09135 -0.09231 -3.10796 D109 1.13050 -0.00017 0.00594 -0.09690 -0.09103 1.03947 D110 -0.99871 0.00018 0.01235 -0.09440 -0.08210 -1.08081 D111 -3.11425 0.00146 0.05796 -0.10920 -0.05124 3.11770 D112 -1.00187 0.00111 0.04996 -0.10260 -0.05263 -1.05450 D113 1.05492 -0.00015 0.05221 -0.09697 -0.04475 1.01017 D114 1.05244 0.00074 0.06117 -0.11180 -0.05059 1.00185 D115 -3.11836 0.00039 0.05317 -0.10519 -0.05199 3.11284 D116 -1.06158 -0.00087 0.05542 -0.09956 -0.04410 -1.10568 D117 -1.02998 0.00017 0.04856 -0.10969 -0.06117 -1.09115 D118 1.08241 -0.00018 0.04056 -0.10308 -0.06256 1.01984 D119 3.13919 -0.00143 0.04281 -0.09745 -0.05468 3.08451 D120 -0.91173 0.00188 0.02182 0.01835 0.04021 -0.87153 D121 -3.01461 0.00276 0.02573 0.01958 0.04528 -2.96933 D122 1.20981 0.00125 0.01576 0.02208 0.03786 1.24767 D123 1.15081 -0.00192 0.00672 0.01715 0.02390 1.17472 D124 -0.95206 -0.00104 0.01063 0.01838 0.02897 -0.92309 D125 -3.01083 -0.00255 0.00066 0.02088 0.02155 -2.98928 D126 -3.09856 0.00055 0.02046 0.01830 0.03877 -3.05979 D127 1.08175 0.00143 0.02437 0.01953 0.04384 1.12559 D128 -0.97702 -0.00008 0.01440 0.02203 0.03642 -0.94060 D129 1.02822 -0.00227 -0.03285 0.01733 -0.01554 1.01268 D130 3.11829 -0.00284 -0.03577 0.01916 -0.01663 3.10166 D131 -1.07382 -0.00241 -0.03334 0.01904 -0.01431 -1.08813 D132 -1.01881 0.00225 -0.01308 0.01601 0.00296 -1.01585 D133 1.07127 0.00169 -0.01600 0.01784 0.00187 1.07314 D134 -3.12085 0.00211 -0.01357 0.01773 0.00419 -3.11665 D135 -3.05326 0.00019 -0.02989 0.02171 -0.00820 -3.06146 D136 -0.96319 -0.00037 -0.03281 0.02354 -0.00929 -0.97248 D137 1.12788 0.00005 -0.03038 0.02342 -0.00697 1.12091 D138 1.00322 0.00206 -0.00520 -0.01430 -0.01948 0.98374 D139 -2.09415 0.00283 0.02483 -0.06533 -0.04052 -2.13467 D140 -3.11325 -0.00177 -0.01585 -0.00723 -0.02306 -3.13631 D141 0.07257 -0.00100 0.01418 -0.05826 -0.04410 0.02846 D142 -0.97181 -0.00167 -0.02073 -0.00578 -0.02649 -0.99829 D143 2.21401 -0.00089 0.00930 -0.05681 -0.04753 2.16648 D144 3.12243 0.00275 -0.00726 -0.00434 -0.01161 3.11082 D145 1.04642 -0.00296 -0.03189 0.00649 -0.02540 1.02102 D146 -1.03040 -0.00101 -0.02671 -0.00257 -0.02927 -1.05967 D147 -1.06198 0.00359 -0.00357 -0.00771 -0.01127 -1.07325 D148 -3.13799 -0.00212 -0.02820 0.00313 -0.02507 3.12013 D149 1.06838 -0.00018 -0.02302 -0.00593 -0.02893 1.03944 D150 1.01901 0.00263 -0.00677 -0.00131 -0.00810 1.01091 D151 -1.05700 -0.00308 -0.03140 0.00952 -0.02190 -1.07890 D152 -3.13382 -0.00114 -0.02622 0.00046 -0.02576 3.12360 D153 3.06422 -0.00270 -0.00074 -0.00097 -0.00174 3.06248 D154 -1.06002 -0.00202 0.00177 -0.00359 -0.00185 -1.06187 D155 0.97528 -0.00327 -0.00308 -0.00282 -0.00593 0.96935 D156 -1.14736 0.00245 0.02263 -0.01173 0.01092 -1.13644 D157 1.01159 0.00314 0.02514 -0.01434 0.01081 1.02240 D158 3.04688 0.00189 0.02029 -0.01357 0.00673 3.05361 D159 0.93558 0.00064 0.02021 -0.00181 0.01842 0.95400 D160 3.09452 0.00133 0.02271 -0.00443 0.01830 3.11283 D161 -1.15336 0.00008 0.01787 -0.00366 0.01422 -1.13914 D162 1.26367 -0.00033 -0.04648 -0.00225 -0.04881 1.21486 D163 -2.93496 -0.00173 -0.05787 0.00489 -0.05299 -2.98795 D164 -0.79585 -0.00223 -0.06749 0.00507 -0.06246 -0.85831 D165 -0.86060 0.00111 -0.03580 -0.01103 -0.04685 -0.90745 D166 1.22396 -0.00030 -0.04719 -0.00389 -0.05103 1.17293 D167 -2.92011 -0.00080 -0.05681 -0.00371 -0.06050 -2.98062 D168 -2.92233 0.00123 -0.04370 -0.01249 -0.05619 -2.97851 D169 -0.83777 -0.00018 -0.05509 -0.00535 -0.06037 -0.89814 D170 1.30134 -0.00068 -0.06471 -0.00517 -0.06984 1.23150 D171 -3.07667 -0.00025 -0.00218 -0.00978 -0.01196 -3.08862 D172 0.02457 -0.00046 -0.00704 0.00203 -0.00500 0.01956 D173 1.03560 -0.00120 -0.00592 -0.01098 -0.01689 1.01871 D174 -2.14635 -0.00141 -0.01077 0.00083 -0.00993 -2.15629 D175 -0.96870 0.00102 0.00294 -0.00712 -0.00419 -0.97289 D176 2.13253 0.00081 -0.00191 0.00469 0.00277 2.13530 D177 2.71842 -0.00270 -0.01310 0.00669 -0.00637 2.71204 D178 0.55952 0.00062 0.00473 0.00462 0.00939 0.56891 D179 -1.46530 0.00310 0.01789 0.00099 0.01887 -1.44643 D180 -1.48280 -0.00132 -0.00785 0.00665 -0.00119 -1.48399 D181 2.64149 0.00199 0.00999 0.00457 0.01458 2.65607 D182 0.61667 0.00448 0.02315 0.00094 0.02405 0.64072 D183 0.68388 -0.00532 -0.02844 0.00664 -0.02183 0.66206 D184 -1.47501 -0.00200 -0.01060 0.00456 -0.00606 -1.48107 D185 2.78335 0.00049 0.00256 0.00093 0.00341 2.78677 D186 -2.33588 0.00396 0.03121 0.00055 0.03178 -2.30411 D187 -0.16224 -0.00252 -0.00087 0.00312 0.00223 -0.16001 D188 1.82215 0.00010 0.02289 0.00777 0.03066 1.85281 D189 1.81944 0.00646 0.04735 -0.00896 0.03842 1.85786 D190 -2.29010 -0.00002 0.01527 -0.00639 0.00887 -2.28123 D191 -0.30571 0.00260 0.03903 -0.00174 0.03730 -0.26841 D192 -0.31327 0.00605 0.05243 -0.00823 0.04422 -0.26905 D193 1.86038 -0.00043 0.02035 -0.00567 0.01467 1.87505 D194 -2.43842 0.00219 0.04410 -0.00101 0.04310 -2.39532 D195 -0.25097 0.00151 -0.00715 -0.00335 -0.01041 -0.26138 D196 -2.40137 0.00135 0.01055 -0.00737 0.00314 -2.39823 D197 1.83166 0.00181 0.00206 -0.01075 -0.00893 1.82273 D198 1.91424 0.00224 -0.01854 -0.00032 -0.01869 1.89556 D199 -0.23616 0.00208 -0.00084 -0.00434 -0.00514 -0.24129 D200 -2.28631 0.00254 -0.00932 -0.00773 -0.01721 -2.30352 D201 -2.34546 -0.00135 -0.02796 -0.00112 -0.02890 -2.37436 D202 1.78733 -0.00151 -0.01026 -0.00514 -0.01535 1.77198 D203 -0.26283 -0.00105 -0.01874 -0.00852 -0.02742 -0.29025 D204 0.01732 -0.00019 -0.00232 0.00199 -0.00035 0.01697 D205 -3.11690 -0.00043 -0.00431 -0.00146 -0.00580 -3.12270 D206 -3.12987 0.00013 0.00272 -0.00071 0.00197 -3.12790 D207 0.01910 -0.00012 0.00073 -0.00417 -0.00348 0.01561 D208 -0.01516 0.00053 0.00826 -0.00590 0.00235 -0.01281 D209 3.12064 0.00070 0.00978 -0.00316 0.00663 3.12728 D210 3.12745 -0.00066 -0.00860 0.00355 -0.00529 3.12216 D211 -0.01993 -0.00050 -0.00708 0.00629 -0.00101 -0.02095 Item Value Threshold Converged? Maximum Force 0.117673 0.002500 NO RMS Force 0.018304 0.001667 NO Maximum Displacement 1.079456 0.010000 NO RMS Displacement 0.226443 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H36N7O16P3S)] Deg. of freedom 246 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 12.655315 0.704126 3.171011 2 15 0 -0.357533 -0.096293 -2.424186 3 15 0 -2.244580 -2.177588 -2.348947 4 15 0 -5.859754 -3.451435 2.011975 5 8 0 -0.850895 -1.551817 -2.466906 6 8 0 1.124522 -0.275795 -2.140859 7 8 0 -2.810772 -1.637202 -1.046406 8 8 0 -5.997637 -1.932576 2.132199 9 8 0 -0.962616 0.582342 -1.202410 10 8 0 -1.988540 -3.654234 -2.090051 11 8 0 -6.524780 -4.045442 3.240109 12 8 0 -6.703691 -3.893149 0.825901 13 8 0 3.445744 -0.812850 1.221417 14 8 0 -6.798549 0.510245 2.842080 15 8 0 -3.937158 0.465745 0.665503 16 8 0 -0.531989 0.640622 -3.671543 17 8 0 -3.063961 -1.959526 -3.543039 18 8 0 -4.473173 -3.922421 1.887276 19 8 0 5.800893 -2.174226 1.227989 20 8 0 9.410865 2.501574 -0.630120 21 7 0 6.252247 -1.070598 -0.657430 22 7 0 10.165987 0.481859 -0.005510 23 7 0 -4.708111 6.810533 -0.200093 24 7 0 -4.612942 2.527864 1.513547 25 7 0 -4.135375 4.691074 1.911072 26 7 0 -5.562433 5.076134 -1.474348 27 7 0 -5.584983 2.808335 -0.726808 28 6 0 3.285372 -0.755657 -1.204840 29 6 0 3.914043 -1.467201 0.037337 30 6 0 11.189090 0.279030 2.173571 31 6 0 1.742534 -0.916001 -1.079115 32 6 0 11.304027 0.866454 0.754422 33 6 0 7.619638 -0.757598 -0.439549 34 6 0 -4.145423 -1.527176 -0.724462 35 6 0 7.860582 0.744381 -0.729040 36 6 0 3.587856 0.769545 -1.246262 37 6 0 3.722830 -1.457593 -2.521720 38 6 0 -4.671116 1.102878 1.707056 39 6 0 -4.314627 -0.913160 0.666401 40 6 0 -6.074013 0.466662 1.622544 41 6 0 -5.793574 -0.978320 1.147435 42 6 0 5.399195 -1.591591 0.219719 43 6 0 9.213961 1.302204 -0.461022 44 6 0 -4.985143 5.512566 -0.336530 45 6 0 -5.004757 3.233744 0.409260 46 6 0 -4.691197 4.570328 0.671128 47 6 0 -4.104239 3.454964 2.386180 48 6 0 -5.844531 3.764685 -1.634352 49 1 0 12.202071 0.069314 4.278101 50 1 0 -0.586241 1.386369 -0.927530 51 1 0 -1.744623 -4.174598 -2.820279 52 1 0 -6.068245 -3.959563 4.044982 53 1 0 -6.401301 -4.639966 0.361773 54 1 0 3.807871 -1.327196 1.968075 55 1 0 -7.020181 1.447562 2.989554 56 1 0 5.900024 -0.811295 -1.527024 57 1 0 10.047121 -0.476901 -0.156093 58 1 0 -4.946448 7.432661 -0.914044 59 1 0 -4.260265 7.138105 0.603047 60 1 0 3.533580 -2.498533 0.053083 61 1 0 10.298463 0.675366 2.669482 62 1 0 11.101660 -0.811054 2.129215 63 1 0 1.472389 -1.980044 -1.075201 64 1 0 1.390803 -0.487057 -0.135259 65 1 0 12.205973 0.489899 0.260951 66 1 0 11.372827 1.956329 0.800510 67 1 0 8.230955 -1.374629 -1.109696 68 1 0 7.888163 -1.002066 0.591104 69 1 0 -4.665872 -0.898499 -1.455418 70 1 0 -4.595513 -2.525224 -0.732054 71 1 0 7.613123 0.961538 -1.774756 72 1 0 7.171227 1.327605 -0.108409 73 1 0 3.434101 -2.513979 -2.518936 74 1 0 3.354101 1.240411 -0.287567 75 1 0 2.999025 1.269860 -2.019680 76 1 0 4.625302 0.995893 -1.484303 77 1 0 3.253193 -0.987827 -3.388972 78 1 0 4.799720 -1.427849 -2.700480 79 1 0 -4.226500 0.862422 2.683288 80 1 0 -3.666359 -1.435565 1.381009 81 1 0 -6.646121 0.986799 0.846561 82 1 0 -6.479143 -1.194802 0.319034 83 1 0 -3.720440 3.202356 3.335646 84 1 0 -6.301373 3.472294 -2.539621 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0663048 0.0170671 0.0158458 808 basis functions, 1584 primitive gaussians, 808 cartesian basis functions 200 alpha electrons 200 beta electrons nuclear repulsion energy 7356.6846088659 Hartrees. NAtoms= 84 NActive= 84 NUniq= 84 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) (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) (A) (A) (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= 9.98D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -3831.12931952 A.U. after 13 cycles Convg = 0.4459D-08 -V/T = 2.0062 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.085307428 RMS 0.013395453 Step number 4 out of a maximum of 457 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.91D-01 RLast= 6.00D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00224 0.00230 0.00230 0.00230 0.00230 Eigenvalues --- 0.00232 0.00270 0.00301 0.00345 0.00956 Eigenvalues --- 0.01166 0.01250 0.01337 0.01364 0.01477 Eigenvalues --- 0.01803 0.01853 0.01893 0.02091 0.02098 Eigenvalues --- 0.02165 0.02171 0.02216 0.02218 0.02254 Eigenvalues --- 0.02299 0.02347 0.02366 0.02371 0.02384 Eigenvalues --- 0.02394 0.02409 0.02483 0.02673 0.02878 Eigenvalues --- 0.02891 0.02905 0.03030 0.03132 0.03677 Eigenvalues --- 0.03765 0.03942 0.03989 0.04341 0.04725 Eigenvalues --- 0.04747 0.04789 0.04802 0.05045 0.05088 Eigenvalues --- 0.05124 0.05169 0.05177 0.05197 0.05208 Eigenvalues --- 0.05242 0.05249 0.05281 0.05331 0.05363 Eigenvalues --- 0.05374 0.05380 0.05386 0.05396 0.05415 Eigenvalues --- 0.05481 0.05496 0.05511 0.05522 0.05545 Eigenvalues --- 0.05556 0.05563 0.05641 0.05782 0.05905 Eigenvalues --- 0.05937 0.06026 0.06297 0.07616 0.08622 Eigenvalues --- 0.09243 0.09327 0.09423 0.10468 0.10535 Eigenvalues --- 0.11212 0.11670 0.11729 0.12637 0.12673 Eigenvalues --- 0.13458 0.13520 0.13716 0.13728 0.13812 Eigenvalues --- 0.13895 0.13984 0.14320 0.14390 0.14411 Eigenvalues --- 0.14702 0.14944 0.15053 0.15315 0.15502 Eigenvalues --- 0.15610 0.15764 0.15912 0.15973 0.15979 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 0.16000 0.16007 0.16078 Eigenvalues --- 0.16508 0.16917 0.19031 0.19632 0.19819 Eigenvalues --- 0.20126 0.21615 0.21860 0.21931 0.21964 Eigenvalues --- 0.21972 0.21984 0.22012 0.22029 0.22061 Eigenvalues --- 0.22076 0.22085 0.22147 0.22215 0.22325 Eigenvalues --- 0.23366 0.23612 0.24424 0.24886 0.24968 Eigenvalues --- 0.24989 0.24996 0.24999 0.24999 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25008 0.25105 Eigenvalues --- 0.25159 0.25460 0.25619 0.25935 0.25975 Eigenvalues --- 0.26125 0.26335 0.26851 0.27104 0.27688 Eigenvalues --- 0.27998 0.28039 0.33861 0.33961 0.34058 Eigenvalues --- 0.34130 0.34200 0.34205 0.34225 0.34233 Eigenvalues --- 0.34266 0.34275 0.34297 0.34340 0.34430 Eigenvalues --- 0.34459 0.34487 0.34526 0.34544 0.34571 Eigenvalues --- 0.34574 0.34626 0.34673 0.35209 0.35853 Eigenvalues --- 0.36990 0.38337 0.38775 0.38949 0.39780 Eigenvalues --- 0.39813 0.40567 0.41735 0.43240 0.44037 Eigenvalues --- 0.44402 0.47711 0.48205 0.49344 0.50147 Eigenvalues --- 0.50829 0.51250 0.51325 0.51797 0.52882 Eigenvalues --- 0.53193 0.54234 0.55594 0.56076 0.56760 Eigenvalues --- 0.59857 0.61084 0.61125 0.61718 0.63493 Eigenvalues --- 0.64695 0.69539 0.69993 0.72534 0.76569 Eigenvalues --- 0.76801 0.77046 0.80196 0.89677 0.93122 Eigenvalues --- 0.93616 0.94240 0.95648 0.97716 0.99136 Eigenvalues --- 0.99251 0.99912 1.00509 1.00850 1.01294 Eigenvalues --- 1.023101000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.363 < 0.840 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 3.40451 -2.40451 Cosine: 0.976 > 0.970 Length: 1.025 GDIIS step was calculated using 2 of the last 4 vectors. Maximum step size ( 0.849) exceeded in Quadratic search. -- Step size scaled by 0.093 Iteration 1 RMS(Cart)= 0.30087857 RMS(Int)= 0.01112053 Iteration 2 RMS(Cart)= 0.11169215 RMS(Int)= 0.00068799 Iteration 3 RMS(Cart)= 0.00281118 RMS(Int)= 0.00005895 Iteration 4 RMS(Cart)= 0.00000094 RMS(Int)= 0.00005895 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.44605 0.01037 0.00304 0.00407 0.00711 3.45316 R2 2.55921 -0.00238 -0.00089 -0.00099 -0.00189 2.55732 R3 2.90538 0.07796 0.01024 0.01344 0.02368 2.92906 R4 2.87150 0.07692 0.00914 0.01223 0.02137 2.89288 R5 2.87798 0.07104 0.00949 0.01300 0.02249 2.90047 R6 2.75756 0.01902 0.00147 0.00170 0.00317 2.76073 R7 2.89558 0.08531 0.01081 0.01417 0.02498 2.92056 R8 2.87164 0.05932 0.00838 0.01123 0.01961 2.89125 R9 2.87404 0.07613 0.00988 0.01365 0.02354 2.89758 R10 2.76752 0.01953 0.00146 0.00161 0.00307 2.77059 R11 2.89097 0.05673 0.00823 0.01133 0.01956 2.91053 R12 2.86804 0.07653 0.00973 0.01330 0.02303 2.89107 R13 2.87469 0.07354 0.00996 0.01368 0.02364 2.89833 R14 2.77731 0.02585 0.00153 0.00158 0.00310 2.78041 R15 2.61787 0.03306 0.00659 0.00920 0.01579 2.63366 R16 2.60278 0.03871 0.00725 0.00976 0.01701 2.61979 R17 2.61985 0.02663 0.00533 0.00766 0.01299 2.63284 R18 1.75620 0.04247 0.00543 0.00716 0.01259 1.76880 R19 1.75603 0.04352 0.00563 0.00736 0.01300 1.76902 R20 1.75614 0.04308 0.00560 0.00727 0.01287 1.76901 R21 1.75713 0.04211 0.00556 0.00724 0.01280 1.76993 R22 2.70536 -0.00072 -0.00057 -0.00107 -0.00165 2.70372 R23 1.84496 -0.00291 -0.00037 -0.00027 -0.00065 1.84432 R24 2.68189 -0.00226 -0.00177 -0.00240 -0.00417 2.67772 R25 1.84133 -0.00384 -0.00080 -0.00094 -0.00175 1.83958 R26 2.69209 -0.00300 -0.00153 -0.00214 -0.00368 2.68841 R27 2.70162 0.00093 0.00005 0.00008 0.00012 2.70175 R28 2.32784 0.00666 0.00010 0.00006 0.00016 2.32800 R29 2.31894 0.00347 -0.00049 -0.00063 -0.00111 2.31783 R30 2.68261 0.02506 0.00434 0.00623 0.01057 2.69318 R31 2.51307 0.03152 0.00386 0.00483 0.00869 2.52176 R32 1.83944 0.03440 0.00506 0.00561 0.01067 1.85012 R33 2.68617 0.02360 0.00416 0.00572 0.00988 2.69605 R34 2.52603 0.03565 0.00488 0.00566 0.01054 2.53657 R35 1.84771 0.03292 0.00477 0.00574 0.01051 1.85822 R36 2.52127 0.01867 0.00297 0.00348 0.00645 2.52771 R37 1.84534 0.03225 0.00467 0.00582 0.01049 1.85583 R38 1.84469 0.03220 0.00464 0.00577 0.01041 1.85510 R39 2.71977 0.00018 0.00036 0.00048 0.00084 2.72061 R40 2.58502 0.01297 0.00331 0.00408 0.00740 2.59241 R41 2.59091 0.01459 0.00252 0.00309 0.00561 2.59652 R42 2.57792 0.01720 0.00320 0.00401 0.00720 2.58512 R43 2.50320 -0.01310 -0.00327 -0.00390 -0.00717 2.49603 R44 2.54823 -0.00843 -0.00088 -0.00069 -0.00157 2.54666 R45 2.55294 -0.00578 -0.00166 -0.00203 -0.00369 2.54925 R46 2.54116 -0.00983 -0.00102 -0.00085 -0.00186 2.53930 R47 2.53928 -0.01032 -0.00152 -0.00130 -0.00280 2.53648 R48 2.95458 -0.00579 -0.00283 -0.00081 -0.00364 2.95094 R49 2.94086 -0.00378 -0.00164 -0.00160 -0.00324 2.93762 R50 2.93939 -0.00748 -0.00235 -0.00384 -0.00619 2.93320 R51 2.93866 -0.00455 -0.00280 -0.00038 -0.00317 2.93549 R52 2.83737 0.02634 0.00624 0.00913 0.01537 2.85274 R53 2.07754 0.00264 0.00065 0.00106 0.00172 2.07925 R54 2.91058 -0.00162 -0.00120 -0.00156 -0.00277 2.90782 R55 2.06683 0.00015 0.00002 -0.00009 -0.00007 2.06677 R56 2.06827 0.00081 0.00024 0.00018 0.00042 2.06870 R57 2.07455 0.00137 -0.00001 -0.00022 -0.00023 2.07432 R58 2.06886 0.00085 -0.00048 -0.00027 -0.00075 2.06811 R59 2.06907 0.00219 0.00042 0.00048 0.00090 2.06997 R60 2.06550 -0.00104 -0.00015 -0.00030 -0.00045 2.06505 R61 2.92621 -0.00218 -0.00204 -0.00278 -0.00482 2.92138 R62 2.07314 0.00306 0.00051 0.00060 0.00111 2.07425 R63 2.06501 -0.00067 -0.00013 -0.00007 -0.00021 2.06480 R64 2.89082 -0.00639 -0.00283 -0.00338 -0.00621 2.88460 R65 2.07044 0.00058 0.00003 -0.00017 -0.00014 2.07029 R66 2.06900 0.00064 0.00044 0.00033 0.00077 2.06977 R67 2.81222 0.02533 0.00597 0.00762 0.01359 2.82582 R68 2.07174 0.00072 0.00025 0.00018 0.00043 2.07217 R69 2.07056 0.00004 0.00013 0.00017 0.00030 2.07086 R70 2.06617 0.00044 0.00006 -0.00016 -0.00011 2.06606 R71 2.06596 0.00034 0.00030 -0.00013 0.00017 2.06613 R72 2.05641 0.00459 0.00110 0.00234 0.00344 2.05985 R73 2.06951 0.00135 0.00042 0.00048 0.00091 2.07042 R74 2.06436 0.00062 -0.00005 0.00023 0.00018 2.06454 R75 2.06364 0.00024 0.00077 -0.00131 -0.00054 2.06310 R76 2.91535 -0.00130 0.00016 0.00037 0.00052 2.91586 R77 2.07744 0.00092 0.00029 0.00035 0.00065 2.07808 R78 2.94150 0.00130 0.00041 0.00102 0.00144 2.94294 R79 2.07339 0.00022 0.00009 0.00015 0.00025 2.07363 R80 2.92288 -0.00182 -0.00009 -0.00001 -0.00008 2.92280 R81 2.07009 0.00019 -0.00004 -0.00008 -0.00012 2.06997 R82 2.07278 -0.00047 -0.00040 -0.00054 -0.00094 2.07184 R83 2.66551 0.00186 0.00036 0.00039 0.00074 2.66625 R84 2.64113 0.00115 -0.00011 -0.00026 -0.00037 2.64076 R85 1.99328 0.02089 0.00429 0.00517 0.00946 2.00274 R86 1.99427 0.02263 0.00480 0.00585 0.01065 2.00493 A1 1.63962 0.00802 0.00273 0.00406 0.00679 1.64641 A2 1.77861 0.00398 0.00068 0.00066 0.00118 1.77980 A3 1.89299 -0.02670 -0.01205 -0.01523 -0.02731 1.86568 A4 1.99981 0.00544 0.00324 0.00396 0.00719 2.00699 A5 1.86561 0.00130 -0.00049 -0.00019 -0.00084 1.86477 A6 1.91308 0.00620 0.00350 0.00425 0.00765 1.92073 A7 1.99679 0.00925 0.00479 0.00587 0.01062 2.00741 A8 1.83346 -0.00959 -0.00290 -0.00500 -0.00817 1.82529 A9 1.83019 -0.00843 -0.00650 -0.00666 -0.01335 1.81684 A10 1.96634 0.00848 0.00480 0.00489 0.00973 1.97607 A11 1.83597 -0.00767 -0.00611 -0.00566 -0.01198 1.82400 A12 2.02358 0.00384 0.00394 0.00375 0.00772 2.03131 A13 1.95795 0.01032 0.00504 0.00654 0.01165 1.96960 A14 1.86032 -0.01206 -0.00741 -0.00841 -0.01624 1.84408 A15 1.87502 -0.01303 -0.00753 -0.00850 -0.01644 1.85859 A16 1.99311 0.00431 0.00530 0.00541 0.01084 2.00394 A17 1.84854 -0.00691 -0.00533 -0.00558 -0.01142 1.83713 A18 1.93546 0.01483 0.00748 0.00889 0.01643 1.95189 A19 1.94357 0.01049 0.00634 0.00641 0.01282 1.95638 A20 2.31361 0.02004 0.00564 0.00650 0.01214 2.32575 A21 2.25572 -0.00351 -0.00642 -0.00948 -0.01589 2.23982 A22 2.20162 -0.00384 -0.00520 -0.00926 -0.01447 2.18715 A23 2.23228 -0.00210 -0.00568 -0.00927 -0.01495 2.21733 A24 2.05093 -0.00302 -0.00613 -0.00907 -0.01520 2.03573 A25 2.04218 -0.00451 -0.00720 -0.01003 -0.01723 2.02495 A26 2.03691 -0.00309 -0.00587 -0.00764 -0.01350 2.02341 A27 2.02860 -0.00677 -0.00777 -0.00997 -0.01774 2.01086 A28 1.84462 -0.00373 -0.00120 -0.00211 -0.00332 1.84130 A29 1.85014 0.00319 0.00157 0.00226 0.00383 1.85397 A30 1.87012 -0.00117 -0.00082 -0.00084 -0.00168 1.86844 A31 2.21808 -0.01417 -0.00726 -0.00983 -0.01709 2.20100 A32 2.01189 0.00702 0.00443 0.00491 0.00934 2.02123 A33 2.05048 0.00714 0.00300 0.00467 0.00767 2.05815 A34 2.19733 -0.00766 -0.00550 -0.00702 -0.01257 2.18476 A35 2.03193 0.00254 0.00228 0.00313 0.00536 2.03729 A36 2.05185 0.00518 0.00362 0.00441 0.00798 2.05983 A37 2.08788 -0.00096 -0.00071 -0.00080 -0.00151 2.08637 A38 2.10117 0.00023 0.00013 0.00008 0.00021 2.10138 A39 2.09407 0.00072 0.00058 0.00070 0.00128 2.09535 A40 2.22417 -0.00043 0.00027 0.00075 0.00101 2.22519 A41 2.21295 -0.00185 -0.00034 -0.00055 -0.00090 2.21206 A42 1.84538 0.00228 0.00008 -0.00031 -0.00023 1.84515 A43 1.82656 -0.00302 -0.00093 -0.00124 -0.00218 1.82438 A44 2.09846 -0.00791 -0.00291 -0.00328 -0.00619 2.09227 A45 2.01394 -0.01908 -0.00673 -0.00758 -0.01427 1.99967 A46 1.86247 -0.00394 -0.00398 -0.00749 -0.01144 1.85103 A47 1.97057 -0.00218 0.00140 -0.00542 -0.00405 1.96652 A48 1.93292 0.00482 -0.00102 0.01142 0.01038 1.94329 A49 1.87127 0.00430 0.00070 0.00542 0.00609 1.87736 A50 1.87632 -0.00257 0.00206 -0.00719 -0.00512 1.87120 A51 1.94480 -0.00067 0.00075 0.00236 0.00311 1.94791 A52 1.89396 -0.00531 -0.00112 -0.00226 -0.00336 1.89060 A53 1.83481 -0.00354 -0.00008 -0.00665 -0.00671 1.82810 A54 1.87940 0.00379 0.00226 -0.00039 0.00187 1.88128 A55 2.13168 0.01098 0.00112 0.00685 0.00796 2.13963 A56 1.87460 -0.00408 0.00036 -0.00191 -0.00156 1.87304 A57 1.83677 -0.00188 -0.00226 0.00387 0.00160 1.83837 A58 1.93379 -0.00311 -0.00335 -0.00376 -0.00712 1.92667 A59 1.89891 0.00285 0.00187 0.00219 0.00405 1.90296 A60 1.89502 0.00201 0.00114 0.00128 0.00240 1.89742 A61 1.91807 -0.00140 -0.00015 -0.00035 -0.00049 1.91758 A62 1.92674 -0.00053 -0.00002 0.00001 -0.00001 1.92673 A63 1.89046 0.00034 0.00065 0.00078 0.00143 1.89189 A64 1.91001 0.00197 0.00018 0.00043 0.00060 1.91061 A65 1.91865 -0.00129 -0.00049 -0.00374 -0.00423 1.91441 A66 1.91385 0.00199 -0.00115 0.00133 0.00017 1.91402 A67 1.92209 -0.00106 0.00030 0.00004 0.00034 1.92243 A68 1.92601 -0.00290 -0.00020 -0.00037 -0.00057 1.92544 A69 1.87300 0.00126 0.00138 0.00231 0.00369 1.87669 A70 1.90674 0.00732 0.00217 0.00310 0.00527 1.91200 A71 1.90236 0.00169 0.00142 0.00158 0.00297 1.90533 A72 1.92061 -0.00629 -0.00533 -0.00659 -0.01191 1.90870 A73 1.92365 -0.00397 -0.00000 -0.00001 -0.00004 1.92361 A74 1.92425 0.00066 0.00201 0.00191 0.00395 1.92820 A75 1.88607 0.00045 -0.00032 -0.00008 -0.00041 1.88566 A76 1.91246 0.00762 0.00088 0.00237 0.00324 1.91570 A77 1.89545 0.00065 0.00126 0.00107 0.00231 1.89776 A78 1.90936 -0.00588 -0.00496 -0.00622 -0.01117 1.89819 A79 1.92266 -0.00276 0.00121 0.00101 0.00219 1.92484 A80 1.93381 0.00007 0.00174 0.00189 0.00362 1.93743 A81 1.88955 0.00016 -0.00016 -0.00022 -0.00040 1.88915 A82 1.93025 -0.00353 -0.00261 -0.00335 -0.00596 1.92429 A83 1.92858 -0.00070 -0.00042 -0.00182 -0.00222 1.92636 A84 1.90066 0.00437 0.00080 0.00178 0.00254 1.90320 A85 1.90046 0.00260 0.00263 0.00338 0.00601 1.90648 A86 1.90363 -0.00283 -0.00156 -0.00151 -0.00309 1.90054 A87 1.89986 0.00008 0.00120 0.00158 0.00278 1.90264 A88 2.06170 0.00065 0.00006 0.00069 0.00075 2.06245 A89 1.91275 0.00025 0.00136 0.00125 0.00261 1.91536 A90 1.88863 0.00058 0.00140 0.00181 0.00321 1.89184 A91 1.87844 -0.00029 -0.00092 -0.00223 -0.00315 1.87529 A92 1.84484 -0.00027 -0.00018 0.00024 0.00006 1.84490 A93 1.86799 -0.00114 -0.00203 -0.00212 -0.00416 1.86383 A94 1.93623 -0.00108 -0.00103 -0.00095 -0.00199 1.93424 A95 1.94210 -0.00422 -0.00313 -0.00157 -0.00471 1.93739 A96 1.97706 -0.00222 0.00061 -0.00465 -0.00404 1.97302 A97 1.88396 0.00280 0.00134 0.00306 0.00438 1.88834 A98 1.88183 0.00099 -0.00016 -0.00018 -0.00035 1.88149 A99 1.83749 0.00433 0.00267 0.00492 0.00759 1.84507 A100 1.93809 -0.00079 -0.00016 -0.00068 -0.00085 1.93725 A101 1.93611 -0.00380 -0.00120 -0.00424 -0.00545 1.93066 A102 1.98639 0.00294 -0.00206 0.00696 0.00490 1.99130 A103 1.87914 0.00146 0.00052 -0.00125 -0.00074 1.87840 A104 1.86156 -0.00044 0.00100 0.00008 0.00107 1.86263 A105 1.85697 0.00078 0.00219 -0.00111 0.00108 1.85805 A106 1.90042 0.00107 0.00135 0.00123 0.00260 1.90301 A107 1.81730 0.00219 0.00100 0.00058 0.00157 1.81887 A108 1.92097 0.00007 0.00230 0.00303 0.00533 1.92630 A109 2.02384 -0.00357 -0.00218 -0.00157 -0.00378 2.02006 A110 1.89612 -0.00110 -0.00260 -0.00313 -0.00575 1.89036 A111 1.90310 0.00157 0.00061 0.00035 0.00092 1.90402 A112 1.93624 -0.00259 -0.00139 -0.00187 -0.00326 1.93298 A113 1.86652 -0.00147 -0.00048 -0.00064 -0.00110 1.86542 A114 1.87931 0.00270 0.00339 0.00344 0.00683 1.88614 A115 1.94902 0.00382 0.00090 0.00155 0.00244 1.95146 A116 1.91316 -0.00072 -0.00047 -0.00044 -0.00090 1.91225 A117 1.91790 -0.00180 -0.00189 -0.00198 -0.00386 1.91403 A118 1.98724 0.00213 0.00042 0.00066 0.00103 1.98828 A119 1.96623 -0.00200 -0.00208 -0.00185 -0.00394 1.96229 A120 1.90446 0.00297 0.00473 0.00568 0.01042 1.91488 A121 1.81030 -0.00141 -0.00170 -0.00267 -0.00437 1.80593 A122 1.89432 -0.00149 -0.00097 -0.00123 -0.00224 1.89209 A123 1.89725 -0.00053 -0.00074 -0.00112 -0.00187 1.89538 A124 1.96945 0.00203 -0.00019 0.00027 0.00001 1.96946 A125 1.98031 -0.00532 -0.00562 -0.00708 -0.01269 1.96762 A126 1.88453 0.00187 0.00017 0.00018 0.00043 1.88497 A127 1.80091 0.00101 0.00059 0.00053 0.00109 1.80200 A128 1.94843 -0.00123 0.00022 0.00090 0.00105 1.94948 A129 1.87868 0.00144 0.00509 0.00543 0.01051 1.88920 A130 2.11296 0.00378 0.00209 0.00100 0.00300 2.11596 A131 2.05010 -0.00995 -0.00127 -0.00390 -0.00526 2.04484 A132 2.11989 0.00610 -0.00068 0.00233 0.00156 2.12145 A133 2.13234 0.00217 0.00092 0.00135 0.00227 2.13461 A134 2.07998 0.00163 0.00153 0.00225 0.00378 2.08376 A135 2.07036 -0.00382 -0.00240 -0.00358 -0.00598 2.06438 A136 2.08293 -0.00057 -0.00031 -0.00068 -0.00098 2.08195 A137 2.13358 0.00065 -0.00038 -0.00017 -0.00054 2.13304 A138 2.06667 -0.00008 0.00069 0.00085 0.00152 2.06819 A139 2.26836 -0.00355 -0.00254 -0.00310 -0.00565 2.26271 A140 1.85247 -0.00951 -0.00221 -0.00228 -0.00449 1.84798 A141 2.16233 0.01305 0.00475 0.00537 0.01012 2.17245 A142 2.31191 -0.00095 0.00043 0.00047 0.00091 2.31282 A143 1.92448 0.00747 0.00189 0.00214 0.00404 1.92852 A144 2.04679 -0.00652 -0.00231 -0.00261 -0.00495 2.04184 A145 1.97578 0.00279 0.00118 0.00173 0.00291 1.97868 A146 2.14835 -0.00480 -0.00396 -0.00512 -0.00908 2.13927 A147 2.15902 0.00201 0.00278 0.00340 0.00618 2.16520 A148 2.17800 0.02052 0.00651 0.00726 0.01379 2.19179 A149 2.04986 -0.01034 -0.00377 -0.00411 -0.00789 2.04198 A150 2.05532 -0.01019 -0.00273 -0.00316 -0.00590 2.04942 D1 3.12898 -0.00019 0.00125 0.00101 0.00225 3.13123 D2 1.01849 0.00164 0.00230 0.00238 0.00470 1.02319 D3 -1.03550 -0.00148 -0.00013 -0.00050 -0.00064 -1.03614 D4 2.82531 -0.00689 -0.00439 -0.00526 -0.00960 2.81571 D5 0.86097 -0.00034 0.00046 0.00024 0.00063 0.86160 D6 -1.39364 0.00571 0.00173 0.00219 0.00393 -1.38971 D7 -1.00917 0.01332 0.00691 0.00956 0.01650 -0.99267 D8 0.97559 -0.01406 -0.00637 -0.00708 -0.01347 0.96211 D9 -3.13436 0.00192 0.00123 0.00260 0.00382 -3.13054 D10 2.87228 0.00255 0.00337 0.00838 0.01187 2.88415 D11 0.96655 0.00910 0.00831 0.01437 0.02263 0.98918 D12 -1.15461 -0.00556 0.00132 0.00539 0.00664 -1.14797 D13 -0.94520 -0.00789 -0.01026 -0.01448 -0.02462 -0.96982 D14 -2.87584 0.00753 0.00045 -0.00372 -0.00342 -2.87926 D15 1.27308 -0.00447 -0.00429 -0.01017 -0.01444 1.25864 D16 2.72641 0.00666 0.00484 0.00234 0.00707 2.73348 D17 -1.63028 -0.00938 -0.00617 -0.00917 -0.01522 -1.64549 D18 0.54361 0.00058 -0.00172 -0.00261 -0.00435 0.53926 D19 -1.35186 -0.01055 -0.00670 -0.00997 -0.01648 -1.36835 D20 3.00249 0.00628 0.00182 0.00032 0.00196 3.00445 D21 0.78784 0.00027 -0.00210 -0.00457 -0.00667 0.78117 D22 -2.89474 0.00975 0.00594 0.00435 0.00999 -2.88475 D23 -0.91962 -0.00978 -0.00789 -0.00987 -0.01745 -0.93707 D24 1.24505 -0.00312 -0.00168 -0.00432 -0.00600 1.23905 D25 -1.28199 -0.01069 -0.00809 -0.00971 -0.01753 -1.29952 D26 3.00800 0.01263 0.00689 0.00623 0.01290 3.02090 D27 0.89712 -0.00412 -0.00168 -0.00306 -0.00478 0.89234 D28 2.60045 0.00871 0.00730 0.00778 0.01482 2.61526 D29 -1.69969 -0.01411 -0.00772 -0.00823 -0.01573 -1.71542 D30 0.40593 0.00547 0.00159 0.00267 0.00429 0.41022 D31 -3.08594 0.00025 0.00051 0.00132 0.00183 -3.08411 D32 1.08417 0.00112 0.00034 0.00336 0.00370 1.08786 D33 -0.97103 -0.00084 -0.00036 0.00197 0.00162 -0.96942 D34 -3.12332 -0.00130 -0.00259 -0.00283 -0.00543 -3.12876 D35 -1.01769 -0.00082 -0.00128 -0.00198 -0.00326 -1.02094 D36 1.06826 0.00158 0.00043 -0.00004 0.00040 1.06866 D37 -1.13525 -0.00199 -0.00369 -0.00942 -0.01306 -1.14831 D38 3.10743 -0.00103 -0.00035 -0.00539 -0.00576 3.10167 D39 1.02667 -0.00084 -0.00342 -0.00796 -0.01140 1.01527 D40 3.07086 -0.00293 0.01408 0.01794 0.03201 3.10287 D41 -0.90511 0.00476 0.01468 0.02035 0.03504 -0.87007 D42 1.04681 0.00262 0.01304 0.02156 0.03460 1.08141 D43 1.21078 0.00198 0.00944 0.01663 0.02609 1.23687 D44 -3.01717 0.00021 0.00600 0.01230 0.01831 -2.99885 D45 -0.90830 0.00029 0.00700 0.01362 0.02059 -0.88772 D46 -2.86719 0.00071 -0.00077 -0.00308 -0.00385 -2.87105 D47 -0.69826 -0.00166 -0.00205 -0.00395 -0.00601 -0.70427 D48 1.33933 0.00137 0.00023 -0.00181 -0.00159 1.33774 D49 2.67208 0.00358 0.00055 -0.00049 0.00006 2.67214 D50 0.54281 0.00138 0.00058 -0.00086 -0.00028 0.54253 D51 -1.51764 0.00286 0.00129 0.00002 0.00130 -1.51634 D52 -2.13367 0.00007 0.00031 0.00344 0.00376 -2.12991 D53 2.04860 -0.00152 -0.00243 0.00014 -0.00228 2.04632 D54 -0.01043 0.00125 -0.00014 0.00333 0.00319 -0.00724 D55 0.92592 0.00041 0.00300 0.00006 0.00307 0.92899 D56 -1.17499 -0.00118 0.00026 -0.00324 -0.00298 -1.17797 D57 3.04916 0.00159 0.00256 -0.00006 0.00250 3.05166 D58 -0.32932 0.00800 0.01428 0.04273 0.05703 -0.27229 D59 2.78826 0.00478 0.01905 0.01403 0.03306 2.82132 D60 2.89586 0.00768 0.01149 0.04620 0.05770 2.95356 D61 -0.26975 0.00446 0.01625 0.01750 0.03373 -0.23602 D62 1.97617 0.00059 0.00137 0.00131 0.00265 1.97882 D63 -2.20413 0.00121 0.00350 0.00413 0.00763 -2.19649 D64 -0.13873 -0.00093 0.00081 0.00111 0.00193 -0.13680 D65 -1.09425 -0.00054 -0.00450 -0.00783 -0.01235 -1.10660 D66 1.00863 0.00008 -0.00237 -0.00501 -0.00736 1.00127 D67 3.07403 -0.00206 -0.00506 -0.00803 -0.01306 3.06097 D68 0.40029 -0.00704 -0.02578 -0.04019 -0.06598 0.33430 D69 -2.70684 -0.00675 -0.02739 -0.04102 -0.06842 -2.77526 D70 -2.81320 -0.00600 -0.01992 -0.03102 -0.05092 -2.86412 D71 0.36285 -0.00572 -0.02153 -0.03185 -0.05336 0.30950 D72 0.02723 -0.00070 -0.00267 -0.00384 -0.00650 0.02073 D73 -3.11767 -0.00049 -0.00215 -0.00350 -0.00565 -3.12332 D74 -3.10176 -0.00057 -0.00197 -0.00259 -0.00456 -3.10631 D75 0.03652 -0.00036 -0.00145 -0.00225 -0.00370 0.03283 D76 0.99574 0.00187 0.01529 0.01983 0.03512 1.03085 D77 -1.04561 0.00054 0.01441 0.01920 0.03363 -1.01198 D78 3.08787 0.00193 0.01734 0.02237 0.03968 3.12755 D79 -2.10034 0.00189 0.01508 0.02358 0.03867 -2.06167 D80 2.14150 0.00057 0.01421 0.02294 0.03718 2.17868 D81 -0.00820 0.00196 0.01713 0.02612 0.04323 0.03503 D82 0.05791 0.00038 0.00109 0.00194 0.00299 0.06090 D83 -3.09087 -0.00051 -0.00076 0.00024 -0.00051 -3.09137 D84 -3.12155 0.00027 0.00125 -0.00119 0.00002 -3.12153 D85 0.01286 -0.00061 -0.00060 -0.00289 -0.00348 0.00938 D86 3.09477 0.00044 0.00066 -0.00005 0.00061 3.09538 D87 -0.03815 0.00015 0.00116 -0.00115 0.00001 -0.03814 D88 -0.00927 0.00050 0.00048 0.00301 0.00350 -0.00578 D89 3.14099 0.00021 0.00098 0.00192 0.00290 -3.13929 D90 -3.13265 -0.00019 -0.00135 -0.00087 -0.00225 -3.13490 D91 0.00712 -0.00009 -0.00021 -0.00015 -0.00037 0.00675 D92 0.00136 -0.00023 -0.00016 -0.00177 -0.00192 -0.00057 D93 3.13422 0.00003 -0.00069 -0.00071 -0.00140 3.13281 D94 3.13568 0.00033 0.00129 0.00123 0.00253 3.13821 D95 -0.00273 0.00013 0.00079 0.00091 0.00171 -0.00102 D96 -0.00716 -0.00016 0.00008 -0.00020 -0.00011 -0.00728 D97 3.13546 -0.00007 -0.00058 0.00025 -0.00032 3.13514 D98 -3.13818 -0.00070 -0.00104 -0.00223 -0.00328 -3.14147 D99 0.01172 0.00042 0.00109 -0.00023 0.00087 0.01259 D100 0.00280 -0.00008 -0.00100 -0.00014 -0.00114 0.00166 D101 -3.13983 -0.00017 -0.00035 -0.00059 -0.00094 -3.14077 D102 -1.07088 0.00024 -0.02095 0.27990 0.25892 -0.81196 D103 3.07656 0.00163 -0.02067 0.28608 0.26540 -2.94123 D104 0.95628 -0.00020 -0.01868 0.27728 0.25858 1.21485 D105 0.98054 0.00177 -0.02182 0.27875 0.25693 1.23748 D106 -1.15521 0.00317 -0.02154 0.28493 0.26341 -0.89180 D107 3.00770 0.00134 -0.01955 0.27612 0.25659 -3.01890 D108 -3.10796 0.00302 -0.02055 0.28677 0.26622 -2.84174 D109 1.03947 0.00442 -0.02026 0.29295 0.27270 1.31217 D110 -1.08081 0.00258 -0.01828 0.28415 0.26588 -0.81493 D111 3.11770 -0.00020 -0.01141 0.01752 0.00608 3.12378 D112 -1.05450 -0.00120 -0.01172 0.01319 0.00144 -1.05306 D113 1.01017 -0.00209 -0.00996 0.01583 0.00585 1.01601 D114 1.00185 0.00220 -0.01126 0.02506 0.01381 1.01565 D115 3.11284 0.00119 -0.01157 0.02073 0.00916 3.12200 D116 -1.10568 0.00030 -0.00982 0.02338 0.01357 -1.09211 D117 -1.09115 0.00204 -0.01362 0.02322 0.00962 -1.08153 D118 1.01984 0.00103 -0.01393 0.01889 0.00498 1.02482 D119 3.08451 0.00014 -0.01217 0.02153 0.00938 3.09389 D120 -0.87153 0.00279 0.00895 -0.01581 -0.00686 -0.87839 D121 -2.96933 0.00280 0.01008 -0.01798 -0.00792 -2.97725 D122 1.24767 0.00171 0.00843 -0.02005 -0.01162 1.23604 D123 1.17472 -0.00054 0.00532 -0.02461 -0.01930 1.15542 D124 -0.92309 -0.00052 0.00645 -0.02679 -0.02035 -0.94344 D125 -2.98928 -0.00162 0.00480 -0.02885 -0.02406 -3.01334 D126 -3.05979 -0.00142 0.00863 -0.02873 -0.02008 -3.07987 D127 1.12559 -0.00140 0.00976 -0.03091 -0.02113 1.10445 D128 -0.94060 -0.00250 0.00811 -0.03297 -0.02484 -0.96544 D129 1.01268 -0.00102 -0.00346 -0.03982 -0.04331 0.96937 D130 3.10166 -0.00221 -0.00370 -0.04465 -0.04837 3.05329 D131 -1.08813 -0.00193 -0.00319 -0.04433 -0.04755 -1.13568 D132 -1.01585 0.00259 0.00066 -0.03285 -0.03219 -1.04803 D133 1.07314 0.00140 0.00042 -0.03767 -0.03725 1.03589 D134 -3.11665 0.00168 0.00093 -0.03736 -0.03642 3.13011 D135 -3.06146 -0.00069 -0.00183 -0.03637 -0.03818 -3.09965 D136 -0.97248 -0.00188 -0.00207 -0.04120 -0.04324 -1.01572 D137 1.12091 -0.00160 -0.00155 -0.04089 -0.04242 1.07849 D138 0.98374 0.00138 -0.00434 0.01014 0.00582 0.98956 D139 -2.13467 0.00431 -0.00902 0.03778 0.02875 -2.10592 D140 -3.13631 -0.00116 -0.00513 0.00586 0.00073 -3.13558 D141 0.02846 0.00178 -0.00982 0.03351 0.02366 0.05213 D142 -0.99829 -0.00060 -0.00590 0.01173 0.00586 -0.99244 D143 2.16648 0.00233 -0.01058 0.03938 0.02879 2.19527 D144 3.11082 0.00201 -0.00258 -0.00181 -0.00440 3.10643 D145 1.02102 -0.00220 -0.00566 -0.00568 -0.01134 1.00968 D146 -1.05967 -0.00067 -0.00652 -0.00678 -0.01329 -1.07296 D147 -1.07325 0.00267 -0.00251 -0.00172 -0.00422 -1.07747 D148 3.12013 -0.00154 -0.00558 -0.00559 -0.01116 3.10897 D149 1.03944 -0.00001 -0.00644 -0.00668 -0.01312 1.02633 D150 1.01091 0.00187 -0.00180 -0.00096 -0.00277 1.00813 D151 -1.07890 -0.00234 -0.00487 -0.00483 -0.00971 -1.08861 D152 3.12360 -0.00081 -0.00574 -0.00593 -0.01166 3.11194 D153 3.06248 -0.00182 -0.00039 0.00354 0.00315 3.06563 D154 -1.06187 -0.00148 -0.00041 0.00211 0.00170 -1.06017 D155 0.96935 -0.00239 -0.00132 0.00128 -0.00004 0.96931 D156 -1.13644 0.00202 0.00243 0.00695 0.00938 -1.12706 D157 1.02240 0.00236 0.00241 0.00552 0.00793 1.03032 D158 3.05361 0.00145 0.00150 0.00469 0.00619 3.05980 D159 0.95400 0.00048 0.00410 0.00853 0.01264 0.96663 D160 3.11283 0.00081 0.00407 0.00710 0.01118 3.12401 D161 -1.13914 -0.00009 0.00317 0.00627 0.00944 -1.12970 D162 1.21486 -0.00053 -0.01087 -0.02249 -0.03338 1.18148 D163 -2.98795 -0.00160 -0.01180 -0.02353 -0.03534 -3.02330 D164 -0.85831 -0.00182 -0.01391 -0.02531 -0.03923 -0.89754 D165 -0.90745 0.00087 -0.01043 -0.02032 -0.03075 -0.93820 D166 1.17293 -0.00020 -0.01136 -0.02136 -0.03271 1.14021 D167 -2.98062 -0.00042 -0.01347 -0.02314 -0.03660 -3.01722 D168 -2.97851 0.00090 -0.01251 -0.02331 -0.03581 -3.01433 D169 -0.89814 -0.00017 -0.01344 -0.02435 -0.03778 -0.93592 D170 1.23150 -0.00039 -0.01555 -0.02613 -0.04166 1.18984 D171 -3.08862 -0.00022 -0.00266 -0.00439 -0.00706 -3.09568 D172 0.01956 -0.00048 -0.00111 -0.00360 -0.00472 0.01485 D173 1.01871 -0.00080 -0.00376 -0.00469 -0.00844 1.01027 D174 -2.15629 -0.00107 -0.00221 -0.00390 -0.00610 -2.16239 D175 -0.97289 0.00075 -0.00093 -0.00138 -0.00232 -0.97521 D176 2.13530 0.00049 0.00062 -0.00059 0.00002 2.13532 D177 2.71204 -0.00179 -0.00142 0.00256 0.00115 2.71319 D178 0.56891 0.00041 0.00209 0.00629 0.00839 0.57731 D179 -1.44643 0.00235 0.00420 0.00939 0.01359 -1.43285 D180 -1.48399 -0.00093 -0.00026 0.00361 0.00335 -1.48064 D181 2.65607 0.00127 0.00325 0.00734 0.01059 2.66666 D182 0.64072 0.00321 0.00535 0.01044 0.01579 0.65651 D183 0.66206 -0.00373 -0.00486 -0.00140 -0.00626 0.65579 D184 -1.48107 -0.00153 -0.00135 0.00233 0.00098 -1.48009 D185 2.78677 0.00041 0.00076 0.00543 0.00617 2.79294 D186 -2.30411 0.00300 0.00707 0.01263 0.01971 -2.28440 D187 -0.16001 -0.00169 0.00050 0.00451 0.00501 -0.15500 D188 1.85281 -0.00001 0.00683 0.01152 0.01835 1.87116 D189 1.85786 0.00486 0.00855 0.01442 0.02298 1.88084 D190 -2.28123 0.00016 0.00197 0.00630 0.00828 -2.27295 D191 -0.26841 0.00185 0.00830 0.01332 0.02163 -0.24678 D192 -0.26905 0.00445 0.00984 0.01531 0.02516 -0.24389 D193 1.87505 -0.00025 0.00327 0.00719 0.01046 1.88551 D194 -2.39532 0.00144 0.00960 0.01421 0.02381 -2.37151 D195 -0.26138 0.00115 -0.00232 -0.00708 -0.00937 -0.27075 D196 -2.39823 0.00094 0.00070 -0.00384 -0.00315 -2.40138 D197 1.82273 0.00122 -0.00199 -0.00749 -0.00953 1.81320 D198 1.89556 0.00168 -0.00416 -0.00909 -0.01321 1.88235 D199 -0.24129 0.00147 -0.00114 -0.00586 -0.00699 -0.24828 D200 -2.30352 0.00175 -0.00383 -0.00950 -0.01337 -2.31688 D201 -2.37436 -0.00094 -0.00643 -0.01228 -0.01868 -2.39303 D202 1.77198 -0.00115 -0.00342 -0.00905 -0.01246 1.75952 D203 -0.29025 -0.00087 -0.00610 -0.01269 -0.01884 -0.30909 D204 0.01697 -0.00020 -0.00008 -0.00088 -0.00096 0.01602 D205 -3.12270 -0.00031 -0.00129 -0.00165 -0.00293 -3.12563 D206 -3.12790 0.00001 0.00044 -0.00055 -0.00011 -3.12801 D207 0.01561 -0.00010 -0.00078 -0.00132 -0.00209 0.01353 D208 -0.01281 0.00047 0.00052 0.00197 0.00249 -0.01031 D209 3.12728 0.00055 0.00148 0.00257 0.00405 3.13132 D210 3.12216 -0.00043 -0.00118 0.00036 -0.00085 3.12130 D211 -0.02095 -0.00035 -0.00023 0.00096 0.00070 -0.02025 Item Value Threshold Converged? Maximum Force 0.085307 0.002500 NO RMS Force 0.013395 0.001667 NO Maximum Displacement 1.407634 0.010000 NO RMS Displacement 0.403953 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H36N7O16P3S)] Deg. of freedom 246 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 12.195410 1.270822 3.426744 2 15 0 -0.465210 -0.642080 -2.667359 3 15 0 -2.489066 -2.551680 -2.091592 4 15 0 -5.839611 -2.860979 2.703543 5 8 0 -1.064524 -2.049824 -2.419263 6 8 0 1.029535 -0.890251 -2.449110 7 8 0 -2.889980 -1.778533 -0.833674 8 8 0 -5.831590 -1.324430 2.598066 9 8 0 -0.940069 0.254238 -1.515440 10 8 0 -2.275761 -3.990514 -1.606449 11 8 0 -6.461597 -3.178165 4.064821 12 8 0 -6.854620 -3.363042 1.669124 13 8 0 3.203900 -1.319661 0.884477 14 8 0 -6.366629 1.245988 2.951510 15 8 0 -3.699295 0.603826 0.630353 16 8 0 -0.693024 -0.101274 -4.005230 17 8 0 -3.408575 -2.465222 -3.230266 18 8 0 -4.523257 -3.497992 2.541556 19 8 0 5.699106 -2.368202 1.127997 20 8 0 8.928024 2.620538 -0.486770 21 7 0 6.154575 -1.265603 -0.764143 22 7 0 9.834249 0.675915 0.193710 23 7 0 -4.010344 6.830053 -1.081448 24 7 0 -4.119248 2.822750 1.207068 25 7 0 -3.393842 4.954588 1.244708 26 7 0 -5.159962 5.042061 -2.003616 27 7 0 -5.310088 2.902574 -0.941266 28 6 0 3.203059 -1.395080 -1.541351 29 6 0 3.831568 -1.962212 -0.229163 30 6 0 10.795245 0.669373 2.418311 31 6 0 1.664231 -1.407697 -1.321397 32 6 0 10.909183 1.193488 0.976064 33 6 0 7.465261 -0.808731 -0.440914 34 6 0 -4.191676 -1.532660 -0.424947 35 6 0 7.568661 0.711157 -0.703879 36 6 0 3.624273 0.072475 -1.820868 37 6 0 3.501417 -2.316969 -2.755492 38 6 0 -4.288220 1.450935 1.609890 39 6 0 -4.195269 -0.716410 0.864946 40 6 0 -5.746510 0.956859 1.710659 41 6 0 -5.630918 -0.563075 1.448640 42 6 0 5.310147 -1.882611 0.064723 43 6 0 8.839289 1.406907 -0.333031 44 6 0 -4.419118 5.558824 -1.003504 45 6 0 -4.566034 3.415305 0.053282 46 6 0 -4.098733 4.731664 0.093698 47 6 0 -3.426019 3.798223 1.882211 48 6 0 -5.575284 3.760201 -1.939150 49 1 0 11.775448 0.660392 4.559161 50 1 0 -0.494369 1.070200 -1.407428 51 1 0 -2.133715 -4.631960 -2.273310 52 1 0 -5.916751 -3.022872 4.810040 53 1 0 -6.670456 -4.206643 1.306280 54 1 0 3.599160 -1.728002 1.677916 55 1 0 -6.512140 2.208418 2.965131 56 1 0 5.833933 -1.040531 -1.661388 57 1 0 9.803957 -0.299656 0.074226 58 1 0 -4.269153 7.375242 -1.856198 59 1 0 -3.445308 7.214278 -0.376614 60 1 0 3.583073 -3.033091 -0.183216 61 1 0 9.859017 1.014274 2.866272 62 1 0 10.800163 -0.425281 2.427897 63 1 0 1.316750 -2.432867 -1.139207 64 1 0 1.400890 -0.809552 -0.443572 65 1 0 11.860348 0.878978 0.533093 66 1 0 10.874160 2.285619 0.962299 67 1 0 8.190687 -1.352249 -1.059920 68 1 0 7.669290 -1.039637 0.607385 69 1 0 -4.737810 -0.984437 -1.200461 70 1 0 -4.695170 -2.487905 -0.241566 71 1 0 7.378155 0.917468 -1.763857 72 1 0 6.778090 1.214871 -0.136285 73 1 0 3.161754 -3.340817 -2.563810 74 1 0 3.466761 0.697026 -0.937435 75 1 0 3.045293 0.495994 -2.645989 76 1 0 4.669723 0.167838 -2.114293 77 1 0 2.982979 -1.958030 -3.647656 78 1 0 4.559401 -2.380833 -3.017213 79 1 0 -3.793703 1.313024 2.582370 80 1 0 -3.544738 -1.197636 1.606121 81 1 0 -6.322040 1.409057 0.895708 82 1 0 -6.397911 -0.844632 0.717561 83 1 0 -2.961087 3.623493 2.818421 84 1 0 -6.160782 3.402370 -2.748342 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0609950 0.0179511 0.0167519 808 basis functions, 1584 primitive gaussians, 808 cartesian basis functions 200 alpha electrons 200 beta electrons nuclear repulsion energy 7368.0249387846 Hartrees. NAtoms= 84 NActive= 84 NUniq= 84 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) (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) (A) (A) (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= 9.98D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -3831.15946522 A.U. after 15 cycles Convg = 0.3171D-08 -V/T = 2.0063 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.070314286 RMS 0.011103249 Step number 5 out of a maximum of 457 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 7.72D-01 RLast= 8.49D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00227 0.00230 0.00230 0.00230 0.00230 Eigenvalues --- 0.00233 0.00301 0.00345 0.00791 0.00959 Eigenvalues --- 0.01155 0.01248 0.01359 0.01477 0.01662 Eigenvalues --- 0.01803 0.01852 0.01893 0.02097 0.02163 Eigenvalues --- 0.02172 0.02216 0.02218 0.02254 0.02297 Eigenvalues --- 0.02331 0.02352 0.02366 0.02367 0.02383 Eigenvalues --- 0.02394 0.02476 0.02540 0.02674 0.02879 Eigenvalues --- 0.02891 0.02910 0.03039 0.03174 0.03685 Eigenvalues --- 0.03752 0.03877 0.04179 0.04348 0.04704 Eigenvalues --- 0.04715 0.04834 0.04837 0.05069 0.05099 Eigenvalues --- 0.05162 0.05169 0.05202 0.05239 0.05249 Eigenvalues --- 0.05268 0.05291 0.05322 0.05351 0.05360 Eigenvalues --- 0.05362 0.05369 0.05393 0.05419 0.05480 Eigenvalues --- 0.05487 0.05491 0.05507 0.05515 0.05537 Eigenvalues --- 0.05552 0.05556 0.05654 0.05775 0.05927 Eigenvalues --- 0.05930 0.06010 0.06315 0.07612 0.08581 Eigenvalues --- 0.09340 0.09391 0.09470 0.10447 0.10491 Eigenvalues --- 0.11156 0.11676 0.11701 0.12672 0.12690 Eigenvalues --- 0.13461 0.13496 0.13683 0.13847 0.13895 Eigenvalues --- 0.13919 0.14201 0.14322 0.14379 0.14687 Eigenvalues --- 0.14881 0.14957 0.15168 0.15374 0.15471 Eigenvalues --- 0.15549 0.15676 0.15937 0.15972 0.15987 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 0.16007 0.16016 0.16203 Eigenvalues --- 0.16901 0.18324 0.18983 0.19622 0.20103 Eigenvalues --- 0.20174 0.21491 0.21834 0.21917 0.21935 Eigenvalues --- 0.21947 0.21980 0.22014 0.22036 0.22054 Eigenvalues --- 0.22061 0.22075 0.22093 0.22118 0.22266 Eigenvalues --- 0.23231 0.23601 0.24289 0.24886 0.24963 Eigenvalues --- 0.24983 0.24991 0.24998 0.24999 0.25000 Eigenvalues --- 0.25000 0.25000 0.25002 0.25013 0.25132 Eigenvalues --- 0.25278 0.25540 0.25612 0.25956 0.26092 Eigenvalues --- 0.26240 0.26459 0.26848 0.27107 0.27682 Eigenvalues --- 0.28006 0.28039 0.33860 0.33960 0.34058 Eigenvalues --- 0.34129 0.34199 0.34205 0.34225 0.34241 Eigenvalues --- 0.34266 0.34275 0.34297 0.34340 0.34430 Eigenvalues --- 0.34459 0.34487 0.34528 0.34548 0.34570 Eigenvalues --- 0.34574 0.34626 0.34673 0.35315 0.36044 Eigenvalues --- 0.36832 0.38314 0.38727 0.38944 0.39778 Eigenvalues --- 0.39808 0.40585 0.41725 0.43242 0.44016 Eigenvalues --- 0.44342 0.47527 0.48075 0.49329 0.50142 Eigenvalues --- 0.50813 0.51250 0.51316 0.51687 0.52808 Eigenvalues --- 0.53160 0.53563 0.55575 0.55849 0.56704 Eigenvalues --- 0.59630 0.61084 0.61125 0.61654 0.63395 Eigenvalues --- 0.64629 0.68792 0.69607 0.71141 0.76567 Eigenvalues --- 0.76798 0.77046 0.80164 0.89635 0.93117 Eigenvalues --- 0.93595 0.94221 0.95644 0.97713 0.99136 Eigenvalues --- 0.99247 0.99912 1.00500 1.00845 1.01284 Eigenvalues --- 1.022241000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.722 < 0.840 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 2.02963 -1.02963 Cosine: 0.999 > 0.970 Length: 1.001 GDIIS step was calculated using 2 of the last 5 vectors. Maximum step size ( 1.000) exceeded in Quadratic search. -- Step size scaled by 0.328 Iteration 1 RMS(Cart)= 0.37219444 RMS(Int)= 0.01065218 Iteration 2 RMS(Cart)= 0.04346832 RMS(Int)= 0.00023820 Iteration 3 RMS(Cart)= 0.00070302 RMS(Int)= 0.00014141 Iteration 4 RMS(Cart)= 0.00000018 RMS(Int)= 0.00014141 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.45316 0.00859 0.00240 0.01436 0.01676 3.46992 R2 2.55732 -0.00186 -0.00064 -0.00298 -0.00362 2.55370 R3 2.92906 0.06435 0.00799 0.04316 0.05116 2.98021 R4 2.89288 0.06335 0.00721 0.03961 0.04683 2.93970 R5 2.90047 0.05949 0.00759 0.04314 0.05073 2.95120 R6 2.76073 0.01563 0.00107 0.00534 0.00641 2.76714 R7 2.92056 0.07031 0.00843 0.04548 0.05391 2.97447 R8 2.89125 0.04940 0.00662 0.03672 0.04333 2.93458 R9 2.89758 0.06357 0.00794 0.04515 0.05309 2.95067 R10 2.77059 0.01593 0.00104 0.00498 0.00601 2.77660 R11 2.91053 0.04741 0.00660 0.03757 0.04417 2.95470 R12 2.89107 0.06390 0.00777 0.04385 0.05162 2.94268 R13 2.89833 0.06132 0.00798 0.04505 0.05302 2.95136 R14 2.78041 0.02101 0.00105 0.00475 0.00580 2.78621 R15 2.63366 0.02869 0.00533 0.03230 0.03763 2.67129 R16 2.61979 0.03201 0.00574 0.03217 0.03791 2.65771 R17 2.63284 0.02237 0.00438 0.02613 0.03052 2.66335 R18 1.76880 0.03472 0.00425 0.02260 0.02685 1.79565 R19 1.76902 0.03559 0.00439 0.02313 0.02752 1.79654 R20 1.76901 0.03516 0.00434 0.02274 0.02708 1.79609 R21 1.76993 0.03439 0.00432 0.02271 0.02703 1.79697 R22 2.70372 0.00059 -0.00056 -0.00171 -0.00226 2.70145 R23 1.84432 -0.00221 -0.00022 -0.00059 -0.00081 1.84351 R24 2.67772 -0.00171 -0.00141 -0.00726 -0.00867 2.66905 R25 1.83958 -0.00306 -0.00059 -0.00291 -0.00350 1.83608 R26 2.68841 -0.00252 -0.00124 -0.00736 -0.00858 2.67982 R27 2.70175 0.00087 0.00004 0.00068 0.00073 2.70248 R28 2.32800 0.00563 0.00005 0.00009 0.00014 2.32815 R29 2.31783 0.00284 -0.00038 -0.00219 -0.00257 2.31526 R30 2.69318 0.02105 0.00357 0.02181 0.02538 2.71856 R31 2.52176 0.02437 0.00293 0.01409 0.01702 2.53878 R32 1.85012 0.02781 0.00360 0.01661 0.02021 1.87033 R33 2.69605 0.01970 0.00334 0.01975 0.02309 2.71914 R34 2.53657 0.02880 0.00356 0.01730 0.02085 2.55742 R35 1.85822 0.02664 0.00355 0.01763 0.02118 1.87940 R36 2.52771 0.01493 0.00218 0.01055 0.01273 2.54044 R37 1.85583 0.02616 0.00354 0.01810 0.02164 1.87747 R38 1.85510 0.02612 0.00351 0.01791 0.02142 1.87652 R39 2.72061 0.00023 0.00028 0.00154 0.00182 2.72243 R40 2.59241 0.01046 0.00250 0.01286 0.01536 2.60778 R41 2.59652 0.01180 0.00189 0.00985 0.01175 2.60828 R42 2.58512 0.01397 0.00243 0.01284 0.01526 2.60038 R43 2.49603 -0.01027 -0.00242 -0.01199 -0.01441 2.48162 R44 2.54666 -0.00669 -0.00053 -0.00200 -0.00255 2.54411 R45 2.54925 -0.00458 -0.00124 -0.00632 -0.00755 2.54170 R46 2.53930 -0.00786 -0.00063 -0.00252 -0.00313 2.53617 R47 2.53648 -0.00803 -0.00094 -0.00342 -0.00433 2.53215 R48 2.95094 -0.00040 -0.00123 0.01067 0.00944 2.96038 R49 2.93762 -0.00194 -0.00109 -0.00210 -0.00319 2.93442 R50 2.93320 -0.00261 -0.00209 -0.00464 -0.00673 2.92647 R51 2.93549 -0.00761 -0.00107 -0.00843 -0.00950 2.92599 R52 2.85274 0.02268 0.00519 0.03282 0.03801 2.89075 R53 2.07925 0.00166 0.00058 0.00274 0.00332 2.08257 R54 2.90782 -0.00129 -0.00093 -0.00506 -0.00599 2.90182 R55 2.06677 0.00008 -0.00002 -0.00045 -0.00047 2.06629 R56 2.06870 0.00058 0.00014 0.00033 0.00047 2.06917 R57 2.07432 0.00087 -0.00008 -0.00135 -0.00143 2.07289 R58 2.06811 -0.00071 -0.00025 -0.00318 -0.00343 2.06468 R59 2.06997 0.00179 0.00030 0.00156 0.00186 2.07183 R60 2.06505 -0.00089 -0.00015 -0.00122 -0.00137 2.06368 R61 2.92138 -0.00161 -0.00163 -0.00871 -0.01034 2.91105 R62 2.07425 0.00237 0.00037 0.00178 0.00215 2.07640 R63 2.06480 -0.00060 -0.00007 -0.00032 -0.00039 2.06441 R64 2.88460 -0.00488 -0.00210 -0.01027 -0.01237 2.87223 R65 2.07029 0.00039 -0.00005 -0.00090 -0.00095 2.06935 R66 2.06977 0.00039 0.00026 0.00043 0.00069 2.07046 R67 2.82582 0.02074 0.00459 0.02496 0.02955 2.85536 R68 2.07217 0.00051 0.00014 0.00028 0.00042 2.07259 R69 2.07086 -0.00006 0.00010 0.00035 0.00045 2.07132 R70 2.06606 0.00121 -0.00004 0.00094 0.00090 2.06696 R71 2.06613 0.00018 0.00006 -0.00116 -0.00110 2.06503 R72 2.05985 -0.00023 0.00116 0.00134 0.00251 2.06236 R73 2.07042 0.00073 0.00031 0.00081 0.00112 2.07153 R74 2.06454 0.00064 0.00006 0.00133 0.00139 2.06593 R75 2.06310 0.00389 -0.00018 0.00060 0.00042 2.06352 R76 2.91586 -0.00099 0.00017 0.00100 0.00114 2.91700 R77 2.07808 0.00080 0.00022 0.00123 0.00145 2.07953 R78 2.94294 0.00110 0.00049 0.00403 0.00454 2.94748 R79 2.07363 0.00019 0.00008 0.00058 0.00066 2.07429 R80 2.92280 -0.00141 -0.00003 -0.00001 -0.00005 2.92275 R81 2.06997 0.00012 -0.00004 -0.00030 -0.00034 2.06963 R82 2.07184 -0.00034 -0.00032 -0.00171 -0.00203 2.06981 R83 2.66625 0.00153 0.00025 0.00120 0.00142 2.66767 R84 2.64076 0.00103 -0.00012 -0.00064 -0.00078 2.63998 R85 2.00274 0.01690 0.00319 0.01633 0.01952 2.02226 R86 2.00493 0.01837 0.00360 0.01860 0.02220 2.02713 A1 1.64641 0.00677 0.00229 0.01567 0.01796 1.66437 A2 1.77980 0.00234 0.00040 -0.00275 -0.00273 1.77706 A3 1.86568 -0.02151 -0.00922 -0.05060 -0.05994 1.80574 A4 2.00699 0.00438 0.00243 0.01290 0.01533 2.02233 A5 1.86477 0.00144 -0.00028 0.00110 0.00027 1.86504 A6 1.92073 0.00524 0.00258 0.01607 0.01835 1.93908 A7 2.00741 0.00726 0.00358 0.01965 0.02306 2.03047 A8 1.82529 -0.00789 -0.00276 -0.02035 -0.02358 1.80171 A9 1.81684 -0.00697 -0.00451 -0.02130 -0.02626 1.79058 A10 1.97607 0.00686 0.00328 0.01531 0.01872 1.99480 A11 1.82400 -0.00617 -0.00404 -0.01634 -0.02090 1.80310 A12 2.03131 0.00299 0.00261 0.01154 0.01423 2.04553 A13 1.96960 0.00843 0.00393 0.02334 0.02735 1.99695 A14 1.84408 -0.00992 -0.00548 -0.02745 -0.03378 1.81029 A15 1.85859 -0.01065 -0.00555 -0.02804 -0.03441 1.82417 A16 2.00394 0.00332 0.00366 0.01620 0.02013 2.02407 A17 1.83713 -0.00577 -0.00385 -0.01867 -0.02357 1.81355 A18 1.95189 0.01215 0.00554 0.03047 0.03611 1.98800 A19 1.95638 0.00835 0.00433 0.02011 0.02456 1.98094 A20 2.32575 0.01713 0.00410 0.02052 0.02462 2.35037 A21 2.23982 -0.00366 -0.00536 -0.03389 -0.03926 2.20057 A22 2.18715 -0.00390 -0.00488 -0.03480 -0.03969 2.14746 A23 2.21733 -0.00238 -0.00505 -0.03338 -0.03843 2.17890 A24 2.03573 -0.00257 -0.00513 -0.03169 -0.03682 1.99891 A25 2.02495 -0.00387 -0.00581 -0.03515 -0.04096 1.98399 A26 2.02341 -0.00253 -0.00456 -0.02621 -0.03076 1.99264 A27 2.01086 -0.00550 -0.00599 -0.03381 -0.03980 1.97106 A28 1.84130 -0.00302 -0.00112 -0.00766 -0.00878 1.83253 A29 1.85397 0.00262 0.00129 0.00798 0.00927 1.86324 A30 1.86844 -0.00083 -0.00057 -0.00209 -0.00282 1.86562 A31 2.20100 -0.01104 -0.00577 -0.03049 -0.03631 2.16469 A32 2.02123 0.00598 0.00315 0.01744 0.02054 2.04177 A33 2.05815 0.00515 0.00259 0.01441 0.01695 2.07509 A34 2.18476 -0.00596 -0.00424 -0.02168 -0.02611 2.15865 A35 2.03729 0.00190 0.00181 0.00965 0.01127 2.04856 A36 2.05983 0.00410 0.00269 0.01348 0.01599 2.07582 A37 2.08637 -0.00075 -0.00051 -0.00245 -0.00297 2.08340 A38 2.10138 0.00018 0.00007 0.00017 0.00024 2.10162 A39 2.09535 0.00057 0.00043 0.00223 0.00265 2.09801 A40 2.22519 -0.00009 0.00034 0.00344 0.00374 2.22893 A41 2.21206 -0.00172 -0.00030 -0.00257 -0.00290 2.20915 A42 1.84515 0.00180 -0.00008 -0.00148 -0.00161 1.84354 A43 1.82438 -0.00259 -0.00074 -0.00468 -0.00546 1.81892 A44 2.09227 -0.00644 -0.00209 -0.01080 -0.01290 2.07937 A45 1.99967 -0.01520 -0.00482 -0.02372 -0.02847 1.97120 A46 1.85103 -0.00246 -0.00386 -0.01821 -0.02196 1.82907 A47 1.96652 0.00708 -0.00137 0.02526 0.02374 1.99026 A48 1.94329 -0.00429 0.00350 0.00761 0.01067 1.95396 A49 1.87736 -0.00336 0.00206 -0.00506 -0.00287 1.87449 A50 1.87120 0.00398 -0.00173 -0.01426 -0.01596 1.85524 A51 1.94791 -0.00112 0.00105 0.00092 0.00162 1.94952 A52 1.89060 -0.00673 -0.00113 -0.00164 -0.00296 1.88765 A53 1.82810 -0.00159 -0.00226 -0.01083 -0.01348 1.81462 A54 1.88128 0.00415 0.00063 0.00271 0.00312 1.88439 A55 2.13963 0.01340 0.00269 0.04573 0.04848 2.18811 A56 1.87304 -0.00241 -0.00053 -0.01246 -0.01269 1.86034 A57 1.83837 -0.00707 0.00054 -0.02700 -0.02633 1.81204 A58 1.92667 -0.00226 -0.00240 -0.01051 -0.01292 1.91374 A59 1.90296 0.00223 0.00137 0.00711 0.00844 1.91140 A60 1.89742 0.00151 0.00081 0.00373 0.00451 1.90193 A61 1.91758 -0.00120 -0.00017 -0.00185 -0.00200 1.91558 A62 1.92673 -0.00046 -0.00000 -0.00039 -0.00039 1.92634 A63 1.89189 0.00029 0.00048 0.00230 0.00276 1.89465 A64 1.91061 -0.00036 0.00020 -0.00491 -0.00477 1.90584 A65 1.91441 -0.00026 -0.00143 -0.01507 -0.01656 1.89785 A66 1.91402 0.00176 0.00006 0.00843 0.00850 1.92252 A67 1.92243 -0.00095 0.00011 -0.00237 -0.00236 1.92007 A68 1.92544 -0.00074 -0.00019 0.00653 0.00633 1.93177 A69 1.87669 0.00057 0.00125 0.00750 0.00877 1.88545 A70 1.91200 0.00623 0.00178 0.01182 0.01356 1.92556 A71 1.90533 0.00126 0.00100 0.00600 0.00692 1.91225 A72 1.90870 -0.00511 -0.00402 -0.02179 -0.02579 1.88291 A73 1.92361 -0.00329 -0.00001 -0.00043 -0.00055 1.92306 A74 1.92820 0.00033 0.00133 0.00400 0.00541 1.93361 A75 1.88566 0.00046 -0.00014 0.00003 -0.00012 1.88554 A76 1.91570 0.00732 0.00109 0.01301 0.01407 1.92977 A77 1.89776 0.00027 0.00078 0.00421 0.00487 1.90262 A78 1.89819 -0.00526 -0.00377 -0.02266 -0.02642 1.87177 A79 1.92484 -0.00263 0.00074 0.00173 0.00237 1.92721 A80 1.93743 -0.00017 0.00122 0.00453 0.00583 1.94326 A81 1.88915 0.00032 -0.00014 -0.00137 -0.00154 1.88760 A82 1.92429 -0.00313 -0.00201 -0.01215 -0.01417 1.91012 A83 1.92636 -0.00059 -0.00075 -0.00867 -0.00937 1.91699 A84 1.90320 0.00355 0.00086 0.00720 0.00802 1.91122 A85 1.90648 0.00225 0.00203 0.01134 0.01333 1.91981 A86 1.90054 -0.00207 -0.00104 -0.00284 -0.00390 1.89664 A87 1.90264 -0.00002 0.00094 0.00533 0.00626 1.90890 A88 2.06245 0.00030 0.00025 0.00184 0.00208 2.06453 A89 1.91536 0.00044 0.00088 0.00419 0.00508 1.92044 A90 1.89184 0.00053 0.00108 0.00669 0.00775 1.89959 A91 1.87529 -0.00038 -0.00106 -0.00944 -0.01050 1.86479 A92 1.84490 -0.00008 0.00002 0.00206 0.00203 1.84694 A93 1.86383 -0.00097 -0.00140 -0.00639 -0.00781 1.85602 A94 1.93424 -0.00111 -0.00067 -0.00224 -0.00294 1.93130 A95 1.93739 -0.00456 -0.00159 -0.01264 -0.01424 1.92315 A96 1.97302 0.00441 -0.00136 0.00862 0.00727 1.98029 A97 1.88834 0.00196 0.00148 0.00334 0.00476 1.89310 A98 1.88149 -0.00103 -0.00012 0.00082 0.00070 1.88219 A99 1.84507 0.00045 0.00256 0.00250 0.00509 1.85017 A100 1.93725 -0.00011 -0.00029 -0.00014 -0.00045 1.93680 A101 1.93066 -0.00191 -0.00184 -0.00907 -0.01092 1.91975 A102 1.99130 -0.00435 0.00166 0.00092 0.00257 1.99387 A103 1.87840 0.00127 -0.00025 0.00083 0.00055 1.87895 A104 1.86263 0.00220 0.00036 0.00453 0.00488 1.86751 A105 1.85805 0.00342 0.00037 0.00348 0.00386 1.86190 A106 1.90301 0.00083 0.00088 0.00396 0.00490 1.90792 A107 1.81887 0.00176 0.00053 0.00054 0.00095 1.81983 A108 1.92630 0.00003 0.00180 0.00965 0.01148 1.93778 A109 2.02006 -0.00274 -0.00127 -0.00343 -0.00469 2.01537 A110 1.89036 -0.00093 -0.00194 -0.01031 -0.01231 1.87806 A111 1.90402 0.00121 0.00031 0.00099 0.00124 1.90526 A112 1.93298 -0.00222 -0.00110 -0.00801 -0.00905 1.92393 A113 1.86542 -0.00130 -0.00037 -0.00256 -0.00297 1.86245 A114 1.88614 0.00225 0.00230 0.01211 0.01440 1.90054 A115 1.95146 0.00334 0.00082 0.00615 0.00699 1.95845 A116 1.91225 -0.00056 -0.00030 -0.00062 -0.00091 1.91134 A117 1.91403 -0.00156 -0.00130 -0.00689 -0.00819 1.90585 A118 1.98828 0.00167 0.00035 0.00211 0.00244 1.99071 A119 1.96229 -0.00149 -0.00133 -0.00452 -0.00581 1.95648 A120 1.91488 0.00242 0.00352 0.01971 0.02322 1.93810 A121 1.80593 -0.00115 -0.00148 -0.01039 -0.01205 1.79387 A122 1.89209 -0.00121 -0.00075 -0.00375 -0.00465 1.88744 A123 1.89538 -0.00054 -0.00063 -0.00532 -0.00598 1.88940 A124 1.96946 0.00165 0.00000 0.00088 0.00072 1.97018 A125 1.96762 -0.00437 -0.00428 -0.02459 -0.02877 1.93884 A126 1.88497 0.00154 0.00015 0.00172 0.00201 1.88697 A127 1.80200 0.00088 0.00037 0.00181 0.00192 1.80392 A128 1.94948 -0.00095 0.00036 0.00404 0.00433 1.95381 A129 1.88920 0.00108 0.00355 0.01660 0.02013 1.90932 A130 2.11596 0.00154 0.00101 -0.00165 -0.00073 2.11522 A131 2.04484 -0.01007 -0.00178 -0.01984 -0.02169 2.02315 A132 2.12145 0.00858 0.00053 0.02099 0.02143 2.14288 A133 2.13461 0.00187 0.00077 0.00449 0.00525 2.13986 A134 2.08376 0.00126 0.00128 0.00754 0.00882 2.09258 A135 2.06438 -0.00314 -0.00202 -0.01200 -0.01402 2.05036 A136 2.08195 -0.00055 -0.00033 -0.00270 -0.00300 2.07895 A137 2.13304 0.00061 -0.00018 -0.00005 -0.00020 2.13283 A138 2.06819 -0.00006 0.00051 0.00275 0.00321 2.07140 A139 2.26271 -0.00270 -0.00191 -0.00940 -0.01131 2.25140 A140 1.84798 -0.00760 -0.00152 -0.00700 -0.00854 1.83944 A141 2.17245 0.01029 0.00341 0.01634 0.01974 2.19219 A142 2.31282 -0.00096 0.00031 0.00068 0.00102 2.31384 A143 1.92852 0.00608 0.00136 0.00707 0.00843 1.93696 A144 2.04184 -0.00512 -0.00167 -0.00774 -0.00946 2.03239 A145 1.97868 0.00232 0.00098 0.00624 0.00719 1.98588 A146 2.13927 -0.00385 -0.00307 -0.01653 -0.01960 2.11967 A147 2.16520 0.00154 0.00209 0.01035 0.01243 2.17764 A148 2.19179 0.01652 0.00465 0.02323 0.02792 2.21971 A149 2.04198 -0.00824 -0.00266 -0.01262 -0.01531 2.02667 A150 2.04942 -0.00828 -0.00199 -0.01061 -0.01262 2.03680 D1 3.13123 -0.00015 0.00076 0.00396 0.00471 3.13594 D2 1.02319 0.00132 0.00159 0.00826 0.00989 1.03309 D3 -1.03614 -0.00116 -0.00022 -0.00067 -0.00092 -1.03706 D4 2.81571 -0.00554 -0.00324 -0.01859 -0.02158 2.79412 D5 0.86160 -0.00053 0.00021 -0.00089 -0.00093 0.86067 D6 -1.38971 0.00453 0.00133 0.00557 0.00691 -1.38280 D7 -0.99267 0.01052 0.00557 0.03003 0.03565 -0.95703 D8 0.96211 -0.01172 -0.00455 -0.02650 -0.03113 0.93098 D9 -3.13054 0.00154 0.00129 0.00873 0.01005 -3.12049 D10 2.88415 0.00233 0.00401 0.03326 0.03756 2.92170 D11 0.98918 0.00815 0.00764 0.05723 0.06479 1.05397 D12 -1.14797 -0.00440 0.00224 0.02290 0.02492 -1.12305 D13 -0.96982 -0.00667 -0.00831 -0.05265 -0.06060 -1.03042 D14 -2.87926 0.00544 -0.00115 -0.01975 -0.02125 -2.90051 D15 1.25864 -0.00421 -0.00487 -0.04298 -0.04786 1.21079 D16 2.73348 0.00515 0.00238 0.00330 0.00537 2.73885 D17 -1.64549 -0.00761 -0.00514 -0.03340 -0.03824 -1.68374 D18 0.53926 0.00047 -0.00147 -0.00827 -0.00972 0.52954 D19 -1.36835 -0.00856 -0.00556 -0.03627 -0.04148 -1.40983 D20 3.00445 0.00481 0.00066 -0.00045 -0.00012 3.00433 D21 0.78117 0.00006 -0.00225 -0.01825 -0.02053 0.76063 D22 -2.88475 0.00768 0.00337 0.01294 0.01564 -2.86912 D23 -0.93707 -0.00752 -0.00589 -0.03157 -0.03676 -0.97382 D24 1.23905 -0.00262 -0.00202 -0.01603 -0.01807 1.22098 D25 -1.29952 -0.00847 -0.00592 -0.03263 -0.03796 -1.33748 D26 3.02090 0.00990 0.00435 0.01775 0.02162 3.04252 D27 0.89234 -0.00352 -0.00161 -0.01219 -0.01390 0.87844 D28 2.61526 0.00670 0.00500 0.02387 0.02830 2.64356 D29 -1.71542 -0.01129 -0.00531 -0.02649 -0.03131 -1.74672 D30 0.41022 0.00461 0.00145 0.01017 0.01170 0.42192 D31 -3.08411 -0.00070 0.00062 -0.00834 -0.00767 -3.09177 D32 1.08786 0.00085 0.00125 0.00712 0.00828 1.09614 D33 -0.96942 -0.00073 0.00055 0.00192 0.00250 -0.96692 D34 -3.12876 -0.00100 -0.00183 -0.00637 -0.00827 -3.13703 D35 -1.02094 -0.00061 -0.00110 -0.00575 -0.00679 -1.02773 D36 1.06866 0.00123 0.00013 0.00001 0.00015 1.06881 D37 -1.14831 -0.00167 -0.00441 -0.03622 -0.04060 -1.18891 D38 3.10167 -0.00094 -0.00194 -0.02242 -0.02434 3.07732 D39 1.01527 -0.00064 -0.00385 -0.02920 -0.03310 0.98217 D40 3.10287 -0.00373 0.01080 0.05350 0.06442 -3.11589 D41 -0.87007 0.00739 0.01183 0.10177 0.11350 -0.75657 D42 1.08141 0.00041 0.01168 0.06754 0.07920 1.16061 D43 1.23687 0.00170 0.00880 0.06341 0.07232 1.30919 D44 -2.99885 0.00031 0.00618 0.04819 0.05433 -2.94452 D45 -0.88772 0.00032 0.00695 0.05216 0.05904 -0.82868 D46 -2.87105 0.00048 -0.00130 -0.01391 -0.01519 -2.88624 D47 -0.70427 -0.00129 -0.00203 -0.01553 -0.01755 -0.72181 D48 1.33774 0.00110 -0.00054 -0.00950 -0.01006 1.32768 D49 2.67214 0.00300 0.00002 -0.00674 -0.00668 2.66546 D50 0.54253 0.00105 -0.00009 -0.00786 -0.00800 0.53454 D51 -1.51634 0.00240 0.00044 -0.00469 -0.00424 -1.52058 D52 -2.12991 -0.00066 0.00127 -0.00510 -0.00377 -2.13369 D53 2.04632 -0.00206 -0.00077 -0.01774 -0.01853 2.02779 D54 -0.00724 0.00035 0.00108 -0.00576 -0.00474 -0.01198 D55 0.92899 0.00101 0.00103 0.01559 0.01669 0.94568 D56 -1.17797 -0.00039 -0.00101 0.00295 0.00194 -1.17603 D57 3.05166 0.00203 0.00084 0.01493 0.01572 3.06738 D58 -0.27229 0.00446 0.01925 0.10556 0.12487 -0.14742 D59 2.82132 0.00547 0.01116 0.09229 0.10338 2.92469 D60 2.95356 0.00274 0.01948 0.08441 0.10395 3.05752 D61 -0.23602 0.00375 0.01138 0.07114 0.08246 -0.15356 D62 1.97882 0.00037 0.00089 0.00106 0.00186 1.98068 D63 -2.19649 0.00095 0.00258 0.01154 0.01413 -2.18237 D64 -0.13680 -0.00073 0.00065 0.00242 0.00309 -0.13371 D65 -1.10660 -0.00058 -0.00417 -0.03057 -0.03479 -1.14139 D66 1.00127 0.00000 -0.00249 -0.02009 -0.02253 0.97874 D67 3.06097 -0.00168 -0.00441 -0.02922 -0.03356 3.02740 D68 0.33430 -0.00593 -0.02227 -0.14071 -0.16301 0.17129 D69 -2.77526 -0.00573 -0.02309 -0.14204 -0.16516 -2.94043 D70 -2.86412 -0.00504 -0.01719 -0.10883 -0.12598 -2.99010 D71 0.30950 -0.00484 -0.01801 -0.11016 -0.12814 0.18136 D72 0.02073 -0.00058 -0.00220 -0.01350 -0.01570 0.00503 D73 -3.12332 -0.00040 -0.00191 -0.01191 -0.01381 -3.13712 D74 -3.10631 -0.00048 -0.00154 -0.00908 -0.01063 -3.11694 D75 0.03283 -0.00029 -0.00125 -0.00749 -0.00873 0.02409 D76 1.03085 0.00161 0.01185 0.06807 0.07988 1.11073 D77 -1.01198 0.00051 0.01135 0.06671 0.07812 -0.93385 D78 3.12755 0.00158 0.01339 0.07594 0.08928 -3.06636 D79 -2.06167 0.00172 0.01305 0.08681 0.09984 -1.96183 D80 2.17868 0.00061 0.01255 0.08545 0.09809 2.27677 D81 0.03503 0.00168 0.01459 0.09468 0.10924 0.14427 D82 0.06090 0.00035 0.00101 0.00913 0.01011 0.07101 D83 -3.09137 -0.00035 -0.00017 0.00216 0.00212 -3.08925 D84 -3.12153 0.00019 0.00001 -0.00653 -0.00660 -3.12813 D85 0.00938 -0.00051 -0.00118 -0.01350 -0.01459 -0.00521 D86 3.09538 0.00032 0.00020 -0.00157 -0.00129 3.09409 D87 -0.03814 0.00006 0.00000 -0.00813 -0.00804 -0.04618 D88 -0.00578 0.00043 0.00118 0.01374 0.01497 0.00919 D89 -3.13929 0.00017 0.00098 0.00719 0.00822 -3.13108 D90 -3.13490 -0.00019 -0.00076 -0.00286 -0.00369 -3.13859 D91 0.00675 -0.00011 -0.00013 -0.00141 -0.00159 0.00515 D92 -0.00057 -0.00018 -0.00065 -0.00763 -0.00829 -0.00885 D93 3.13281 0.00005 -0.00047 -0.00111 -0.00145 3.13136 D94 3.13821 0.00027 0.00085 0.00395 0.00482 -3.14016 D95 -0.00102 0.00009 0.00058 0.00242 0.00300 0.00198 D96 -0.00728 -0.00012 -0.00004 -0.00124 -0.00130 -0.00858 D97 3.13514 -0.00004 -0.00011 0.00191 0.00179 3.13693 D98 -3.14147 -0.00063 -0.00111 -0.01108 -0.01215 3.12957 D99 0.01259 0.00031 0.00029 -0.00279 -0.00247 0.01012 D100 0.00166 -0.00004 -0.00038 0.00137 0.00098 0.00264 D101 -3.14077 -0.00012 -0.00032 -0.00179 -0.00213 3.14029 D102 -0.81196 -0.00171 0.08739 -0.17693 -0.08942 -0.90137 D103 -2.94123 -0.00357 0.08957 -0.19604 -0.10653 -3.04776 D104 1.21485 -0.00154 0.08727 -0.18109 -0.09380 1.12105 D105 1.23748 -0.00347 0.08672 -0.18068 -0.09403 1.14345 D106 -0.89180 -0.00533 0.08890 -0.19979 -0.11114 -1.00294 D107 -3.01890 -0.00330 0.08660 -0.18485 -0.09842 -3.11731 D108 -2.84174 -0.00282 0.08985 -0.15333 -0.06324 -2.90499 D109 1.31217 -0.00468 0.09204 -0.17244 -0.08035 1.23181 D110 -0.81493 -0.00266 0.08974 -0.15750 -0.06763 -0.88256 D111 3.12378 0.00456 0.00205 0.19322 0.19519 -2.96421 D112 -1.05306 0.00341 0.00049 0.16997 0.17039 -0.88267 D113 1.01601 0.00307 0.00197 0.18180 0.18370 1.19971 D114 1.01565 -0.00066 0.00466 0.17609 0.18070 1.19636 D115 3.12200 -0.00180 0.00309 0.15284 0.15590 -3.00528 D116 -1.09211 -0.00214 0.00458 0.16467 0.16921 -0.92290 D117 -1.08153 0.00031 0.00325 0.18554 0.18889 -0.89264 D118 1.02482 -0.00083 0.00168 0.16229 0.16409 1.18891 D119 3.09389 -0.00118 0.00317 0.17412 0.17740 -3.01190 D120 -0.87839 -0.00003 -0.00232 0.11065 0.10835 -0.77004 D121 -2.97725 0.00127 -0.00267 0.11633 0.11364 -2.86361 D122 1.23604 0.00092 -0.00392 0.11614 0.11222 1.34826 D123 1.15542 -0.00115 -0.00651 0.09946 0.09296 1.24837 D124 -0.94344 0.00015 -0.00687 0.10514 0.09825 -0.84520 D125 -3.01334 -0.00021 -0.00812 0.10494 0.09683 -2.91651 D126 -3.07987 0.00100 -0.00678 0.07958 0.07281 -3.00706 D127 1.10445 0.00231 -0.00713 0.08526 0.07811 1.18256 D128 -0.96544 0.00195 -0.00838 0.08507 0.07669 -0.88875 D129 0.96937 -0.00287 -0.01462 -0.08735 -0.10198 0.86739 D130 3.05329 -0.00260 -0.01633 -0.09232 -0.10864 2.94465 D131 -1.13568 -0.00258 -0.01605 -0.09381 -0.10987 -1.24555 D132 -1.04803 0.00003 -0.01086 -0.06128 -0.07210 -1.12013 D133 1.03589 0.00030 -0.01257 -0.06625 -0.07876 0.95714 D134 3.13011 0.00033 -0.01229 -0.06775 -0.07999 3.05012 D135 -3.09965 0.00230 -0.01289 -0.04699 -0.05992 3.12362 D136 -1.01572 0.00257 -0.01459 -0.05195 -0.06658 -1.08230 D137 1.07849 0.00259 -0.01432 -0.05345 -0.06782 1.01068 D138 0.98956 -0.00118 0.00196 -0.09096 -0.08883 0.90073 D139 -2.10592 -0.00244 0.00970 -0.07864 -0.06886 -2.17478 D140 -3.13558 -0.00216 0.00025 -0.06955 -0.06916 3.07845 D141 0.05213 -0.00342 0.00799 -0.05723 -0.04919 0.00293 D142 -0.99244 -0.00227 0.00198 -0.07852 -0.07671 -1.06915 D143 2.19527 -0.00353 0.00972 -0.06619 -0.05674 2.13852 D144 3.10643 0.00160 -0.00148 -0.00848 -0.00997 3.09646 D145 1.00968 -0.00183 -0.00383 -0.02309 -0.02693 0.98275 D146 -1.07296 -0.00053 -0.00449 -0.02539 -0.02987 -1.10282 D147 -1.07747 0.00216 -0.00143 -0.00752 -0.00894 -1.08641 D148 3.10897 -0.00127 -0.00377 -0.02213 -0.02590 3.08307 D149 1.02633 0.00003 -0.00443 -0.02442 -0.02883 0.99749 D150 1.00813 0.00148 -0.00094 -0.00609 -0.00703 1.00110 D151 -1.08861 -0.00196 -0.00328 -0.02070 -0.02399 -1.11260 D152 3.11194 -0.00065 -0.00394 -0.02299 -0.02693 3.08501 D153 3.06563 -0.00147 0.00106 0.01481 0.01587 3.08150 D154 -1.06017 -0.00137 0.00057 0.00692 0.00748 -1.05270 D155 0.96931 -0.00200 -0.00001 0.00536 0.00533 0.97463 D156 -1.12706 0.00184 0.00317 0.02931 0.03250 -1.09456 D157 1.03032 0.00194 0.00268 0.02142 0.02411 1.05443 D158 3.05980 0.00131 0.00209 0.01986 0.02196 3.08176 D159 0.96663 0.00041 0.00426 0.03167 0.03594 1.00257 D160 3.12401 0.00051 0.00377 0.02378 0.02754 -3.13163 D161 -1.12970 -0.00012 0.00319 0.02222 0.02540 -1.10430 D162 1.18148 -0.00042 -0.01127 -0.07376 -0.08505 1.09643 D163 -3.02330 -0.00135 -0.01193 -0.07831 -0.09029 -3.11359 D164 -0.89754 -0.00148 -0.01324 -0.08337 -0.09665 -0.99419 D165 -0.93820 0.00084 -0.01038 -0.06262 -0.07296 -1.01115 D166 1.14021 -0.00009 -0.01104 -0.06718 -0.07820 1.06201 D167 -3.01722 -0.00022 -0.01235 -0.07223 -0.08456 -3.10178 D168 -3.01433 0.00076 -0.01209 -0.07402 -0.08609 -3.10041 D169 -0.93592 -0.00016 -0.01275 -0.07858 -0.09133 -1.02725 D170 1.18984 -0.00030 -0.01406 -0.08363 -0.09769 1.09215 D171 -3.09568 -0.00022 -0.00238 -0.01642 -0.01880 -3.11448 D172 0.01485 -0.00040 -0.00159 -0.01517 -0.01676 -0.00191 D173 1.01027 -0.00071 -0.00285 -0.01531 -0.01815 0.99212 D174 -2.16239 -0.00089 -0.00206 -0.01406 -0.01611 -2.17850 D175 -0.97521 0.00061 -0.00078 -0.00479 -0.00558 -0.98078 D176 2.13532 0.00043 0.00001 -0.00354 -0.00354 2.13178 D177 2.71319 -0.00139 0.00039 0.01779 0.01818 2.73137 D178 0.57731 0.00027 0.00283 0.02921 0.03204 0.60935 D179 -1.43285 0.00195 0.00459 0.04181 0.04638 -1.38647 D180 -1.48064 -0.00068 0.00113 0.02116 0.02230 -1.45834 D181 2.66666 0.00098 0.00358 0.03257 0.03616 2.70281 D182 0.65651 0.00266 0.00533 0.04518 0.05049 0.70700 D183 0.65579 -0.00292 -0.00211 0.00587 0.00377 0.65956 D184 -1.48009 -0.00125 0.00033 0.01728 0.01763 -1.46247 D185 2.79294 0.00042 0.00208 0.02989 0.03196 2.82490 D186 -2.28440 0.00253 0.00665 0.05326 0.05998 -2.22442 D187 -0.15500 -0.00131 0.00169 0.02508 0.02683 -0.12818 D188 1.87116 0.00001 0.00619 0.04735 0.05358 1.92474 D189 1.88084 0.00411 0.00776 0.06112 0.06891 1.94974 D190 -2.27295 0.00027 0.00279 0.03295 0.03575 -2.23720 D191 -0.24678 0.00159 0.00730 0.05522 0.06251 -0.18427 D192 -0.24389 0.00367 0.00849 0.06257 0.07109 -0.17280 D193 1.88551 -0.00018 0.00353 0.03440 0.03794 1.92344 D194 -2.37151 0.00114 0.00804 0.05667 0.06469 -2.30682 D195 -0.27075 0.00096 -0.00316 -0.03456 -0.03766 -0.30840 D196 -2.40138 0.00076 -0.00106 -0.02350 -0.02456 -2.42594 D197 1.81320 0.00092 -0.00322 -0.03646 -0.03978 1.77342 D198 1.88235 0.00141 -0.00446 -0.04130 -0.04561 1.83675 D199 -0.24828 0.00121 -0.00236 -0.03024 -0.03251 -0.28079 D200 -2.31688 0.00137 -0.00451 -0.04319 -0.04773 -2.36461 D201 -2.39303 -0.00075 -0.00630 -0.05282 -0.05902 -2.45205 D202 1.75952 -0.00095 -0.00420 -0.04176 -0.04592 1.71360 D203 -0.30909 -0.00079 -0.00636 -0.05471 -0.06114 -0.37022 D204 0.01602 -0.00016 -0.00032 -0.00398 -0.00429 0.01173 D205 -3.12563 -0.00025 -0.00099 -0.00550 -0.00647 -3.13210 D206 -3.12801 0.00002 -0.00004 -0.00240 -0.00241 -3.13042 D207 0.01353 -0.00007 -0.00070 -0.00393 -0.00460 0.00893 D208 -0.01031 0.00041 0.00084 0.00963 0.01049 0.00018 D209 3.13132 0.00048 0.00137 0.01084 0.01221 -3.13965 D210 3.12130 -0.00034 -0.00029 0.00294 0.00262 3.12393 D211 -0.02025 -0.00027 0.00024 0.00414 0.00435 -0.01590 Item Value Threshold Converged? Maximum Force 0.070314 0.002500 NO RMS Force 0.011103 0.001667 NO Maximum Displacement 1.362599 0.010000 NO RMS Displacement 0.389994 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H36N7O16P3S)] Deg. of freedom 246 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -12.809878 -0.158099 -3.367779 2 15 0 0.656454 0.192548 2.935980 3 15 0 2.422747 -2.089666 2.580432 4 15 0 5.633055 -3.596877 -2.259127 5 8 0 1.076438 -1.325967 2.866372 6 8 0 -0.885211 0.105709 2.747051 7 8 0 2.813241 -1.601539 1.158888 8 8 0 5.710127 -2.043286 -2.417678 9 8 0 1.241229 0.792266 1.617910 10 8 0 1.938428 -3.554026 2.337257 11 8 0 6.212149 -4.134313 -3.601024 12 8 0 6.738111 -3.938614 -1.209719 13 8 0 -3.126215 -0.989654 -0.491673 14 8 0 6.448452 0.366733 -3.118908 15 8 0 3.752133 0.290714 -0.747671 16 8 0 0.996983 0.893476 4.175711 17 8 0 3.432501 -1.951764 3.638859 18 8 0 4.308057 -4.146102 -1.917675 19 8 0 -5.546279 -2.089652 -0.471344 20 8 0 -9.485574 2.559677 -0.443538 21 7 0 -6.149591 -0.573479 1.069583 22 7 0 -10.057991 0.370733 -0.425326 23 7 0 4.492094 6.731815 -0.319237 24 7 0 4.285718 2.336346 -1.731887 25 7 0 3.601472 4.445438 -2.150229 26 7 0 5.662269 5.112263 0.859200 27 7 0 5.657580 2.784265 0.256506 28 6 0 -3.088306 -0.313905 1.839676 29 6 0 -3.738557 -1.257936 0.771921 30 6 0 -11.208480 -0.282331 -2.477987 31 6 0 -1.558485 -0.523126 1.674904 32 6 0 -11.285448 0.507849 -1.163569 33 6 0 -7.510001 -0.429919 0.624342 34 6 0 4.132888 -1.631282 0.673502 35 6 0 -7.838907 1.051315 0.358286 36 6 0 -3.377282 1.190252 1.611147 37 6 0 -3.433361 -0.750061 3.284716 38 6 0 4.377919 0.904585 -1.862376 39 6 0 4.163821 -1.078825 -0.742123 40 6 0 5.810025 0.328564 -1.859614 41 6 0 5.595531 -1.119254 -1.359661 42 6 0 -5.232019 -1.334266 0.449774 43 6 0 -9.202925 1.393921 -0.194143 44 6 0 4.851542 5.445935 -0.162500 45 6 0 4.844583 3.132401 -0.752960 46 6 0 4.406666 4.428796 -1.034464 47 6 0 3.549228 3.189124 -2.529015 48 6 0 6.023548 3.826141 1.015484 49 1 0 -12.426949 -0.910976 -4.422635 50 1 0 0.921463 1.661107 1.403957 51 1 0 1.771539 -4.038817 3.137842 52 1 0 5.611277 -4.076321 -4.335155 53 1 0 6.541224 -4.720457 -0.705540 54 1 0 -3.578727 -1.580861 -1.122060 55 1 0 6.706559 1.290472 -3.274221 56 1 0 -5.873629 -0.033264 1.851624 57 1 0 -9.827985 -0.534886 -0.084666 58 1 0 4.833149 7.414156 0.317287 59 1 0 3.878219 6.996260 -1.053608 60 1 0 -3.479080 -2.288564 1.063457 61 1 0 -10.409505 0.121569 -3.105764 62 1 0 -10.993978 -1.337030 -2.276667 63 1 0 -1.322291 -1.594215 1.690183 64 1 0 -1.213505 -0.114340 0.722215 65 1 0 -12.122602 0.147629 -0.554119 66 1 0 -11.442302 1.570769 -1.358951 67 1 0 -8.182502 -0.840390 1.390228 68 1 0 -7.619300 -1.030382 -0.281705 69 1 0 4.781224 -1.033747 1.322923 70 1 0 4.492281 -2.666121 0.654064 71 1 0 -7.712660 1.635283 1.278037 72 1 0 -7.115782 1.450548 -0.362217 73 1 0 -3.241616 -1.819818 3.427986 74 1 0 -3.258492 1.449885 0.555281 75 1 0 -2.685934 1.800435 2.197535 76 1 0 -4.380022 1.491720 1.918847 77 1 0 -2.811765 -0.203245 3.998710 78 1 0 -4.471651 -0.570614 3.571330 79 1 0 3.877105 0.622980 -2.800916 80 1 0 3.480557 -1.657926 -1.376685 81 1 0 6.393408 0.868720 -1.106379 82 1 0 6.357423 -1.362264 -0.611232 83 1 0 2.995979 2.828047 -3.370872 84 1 0 6.673802 3.615379 1.842198 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0618927 0.0170776 0.0162433 808 basis functions, 1584 primitive gaussians, 808 cartesian basis functions 200 alpha electrons 200 beta electrons nuclear repulsion energy 7320.2699848271 Hartrees. NAtoms= 84 NActive= 84 NUniq= 84 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) (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) (A) (A) (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= 9.98D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -3831.21082606 A.U. after 16 cycles Convg = 0.3543D-08 -V/T = 2.0066 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.041794783 RMS 0.006597357 Step number 6 out of a maximum of 457 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 8.67D-01 RLast= 1.00D+00 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.00230 Eigenvalues --- 0.00255 0.00306 0.00345 0.00802 0.00968 Eigenvalues --- 0.01157 0.01249 0.01356 0.01476 0.01701 Eigenvalues --- 0.01805 0.01851 0.01893 0.02096 0.02161 Eigenvalues --- 0.02173 0.02216 0.02218 0.02253 0.02297 Eigenvalues --- 0.02303 0.02352 0.02366 0.02369 0.02382 Eigenvalues --- 0.02394 0.02466 0.02537 0.02674 0.02879 Eigenvalues --- 0.02891 0.02909 0.03057 0.03165 0.03699 Eigenvalues --- 0.03727 0.03827 0.03962 0.04348 0.04621 Eigenvalues --- 0.04638 0.04894 0.04927 0.05092 0.05116 Eigenvalues --- 0.05156 0.05194 0.05205 0.05261 0.05294 Eigenvalues --- 0.05315 0.05317 0.05327 0.05346 0.05365 Eigenvalues --- 0.05397 0.05427 0.05449 0.05481 0.05489 Eigenvalues --- 0.05493 0.05511 0.05512 0.05535 0.05551 Eigenvalues --- 0.05556 0.05665 0.05685 0.05775 0.05854 Eigenvalues --- 0.05901 0.06102 0.06370 0.07613 0.08515 Eigenvalues --- 0.09524 0.09616 0.09645 0.10273 0.10543 Eigenvalues --- 0.11047 0.11645 0.11665 0.12759 0.12778 Eigenvalues --- 0.13400 0.13491 0.13621 0.13866 0.13876 Eigenvalues --- 0.13957 0.14042 0.14184 0.14514 0.14694 Eigenvalues --- 0.14743 0.14947 0.15218 0.15430 0.15544 Eigenvalues --- 0.15724 0.15899 0.15984 0.15998 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 --- 0.16005 0.16007 0.16011 0.16071 0.16485 Eigenvalues --- 0.16888 0.18327 0.18859 0.20070 0.20429 Eigenvalues --- 0.21112 0.21657 0.21780 0.21790 0.21846 Eigenvalues --- 0.21909 0.21938 0.21954 0.22002 0.22022 Eigenvalues --- 0.22041 0.22055 0.22077 0.22167 0.22252 Eigenvalues --- 0.23244 0.23587 0.24188 0.24886 0.24930 Eigenvalues --- 0.24970 0.24992 0.24997 0.25000 0.25000 Eigenvalues --- 0.25000 0.25001 0.25011 0.25013 0.25162 Eigenvalues --- 0.25496 0.25581 0.25950 0.26028 0.26130 Eigenvalues --- 0.26420 0.26827 0.27102 0.27653 0.27958 Eigenvalues --- 0.28039 0.28753 0.33861 0.33961 0.34058 Eigenvalues --- 0.34129 0.34200 0.34217 0.34225 0.34242 Eigenvalues --- 0.34266 0.34275 0.34297 0.34340 0.34430 Eigenvalues --- 0.34459 0.34487 0.34528 0.34549 0.34573 Eigenvalues --- 0.34579 0.34632 0.34673 0.35297 0.36081 Eigenvalues --- 0.37560 0.38277 0.38799 0.38939 0.39775 Eigenvalues --- 0.39803 0.40584 0.41729 0.43247 0.44052 Eigenvalues --- 0.44428 0.47639 0.48122 0.49354 0.50180 Eigenvalues --- 0.50814 0.51245 0.51324 0.51726 0.52725 Eigenvalues --- 0.53094 0.53642 0.55634 0.55854 0.56681 Eigenvalues --- 0.59556 0.61084 0.61125 0.61905 0.63158 Eigenvalues --- 0.64692 0.68736 0.69596 0.70970 0.76566 Eigenvalues --- 0.76797 0.77046 0.80165 0.89628 0.93109 Eigenvalues --- 0.93587 0.94222 0.95642 0.97722 0.99138 Eigenvalues --- 0.99257 0.99912 1.00504 1.00837 1.01289 Eigenvalues --- 1.023101000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.77214 -0.12781 -0.64433 Cosine: 0.944 > 0.840 Length: 1.017 GDIIS step was calculated using 3 of the last 6 vectors. Maximum step size ( 1.000) exceeded in Quadratic search. -- Step size scaled by 0.599 Iteration 1 RMS(Cart)= 0.26601907 RMS(Int)= 0.01747453 Iteration 2 RMS(Cart)= 0.06707677 RMS(Int)= 0.00123204 Iteration 3 RMS(Cart)= 0.00439070 RMS(Int)= 0.00031467 Iteration 4 RMS(Cart)= 0.00000940 RMS(Int)= 0.00031465 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00031465 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.46992 0.00447 0.01049 0.00640 0.01690 3.48682 R2 2.55370 -0.00083 -0.00240 -0.00048 -0.00288 2.55082 R3 2.98021 0.03845 0.03279 0.02535 0.05814 3.03836 R4 2.93970 0.03809 0.02990 0.02398 0.05388 2.99358 R5 2.95120 0.03655 0.03214 0.02656 0.05870 3.00990 R6 2.76714 0.00865 0.00419 0.00319 0.00738 2.77451 R7 2.97447 0.04179 0.03457 0.02654 0.06111 3.03558 R8 2.93458 0.02994 0.02760 0.02182 0.04942 2.98401 R9 2.95067 0.03817 0.03363 0.02679 0.06042 3.01109 R10 2.77660 0.00890 0.00396 0.00313 0.00709 2.78369 R11 2.95470 0.02876 0.02797 0.02248 0.05045 3.00516 R12 2.94268 0.03853 0.03275 0.02629 0.05904 3.00172 R13 2.95136 0.03713 0.03364 0.02677 0.06041 3.01177 R14 2.78621 0.01250 0.00388 0.00415 0.00803 2.79424 R15 2.67129 0.01695 0.02349 0.01906 0.04256 2.71385 R16 2.65771 0.01923 0.02410 0.01887 0.04297 2.70067 R17 2.66335 0.01334 0.01912 0.01529 0.03441 2.69777 R18 1.79565 0.01983 0.01728 0.01230 0.02958 1.82523 R19 1.79654 0.02027 0.01774 0.01245 0.03019 1.82673 R20 1.79609 0.01985 0.01749 0.01195 0.02944 1.82553 R21 1.79697 0.01939 0.01744 0.01191 0.02935 1.82631 R22 2.70145 -0.00034 -0.00168 -0.00163 -0.00332 2.69814 R23 1.84351 -0.00086 -0.00062 0.00048 -0.00015 1.84336 R24 2.66905 -0.00080 -0.00562 -0.00261 -0.00823 2.66081 R25 1.83608 -0.00159 -0.00229 -0.00118 -0.00347 1.83261 R26 2.67982 -0.00104 -0.00539 -0.00210 -0.00738 2.67244 R27 2.70248 0.00081 0.00039 0.00206 0.00251 2.70499 R28 2.32815 0.00465 0.00013 0.00203 0.00216 2.33030 R29 2.31526 0.00148 -0.00162 -0.00100 -0.00262 2.31264 R30 2.71856 0.01181 0.01581 0.01201 0.02782 2.74638 R31 2.53878 0.01377 0.01122 0.00730 0.01852 2.55730 R32 1.87033 0.01992 0.01346 0.01563 0.02909 1.89942 R33 2.71914 0.01100 0.01449 0.01069 0.02518 2.74433 R34 2.55742 0.01608 0.01371 0.00893 0.02264 2.58006 R35 1.87940 0.01446 0.01385 0.00821 0.02206 1.90145 R36 2.54044 0.00775 0.00837 0.00429 0.01266 2.55310 R37 1.87747 0.01425 0.01406 0.00856 0.02262 1.90009 R38 1.87652 0.01425 0.01392 0.00852 0.02244 1.89896 R39 2.72243 0.00039 0.00117 0.00136 0.00253 2.72496 R40 2.60778 0.00596 0.00996 0.00637 0.01635 2.62412 R41 2.60828 0.00620 0.00760 0.00437 0.01199 2.62027 R42 2.60038 0.00752 0.00983 0.00601 0.01581 2.61619 R43 2.48162 -0.00448 -0.00943 -0.00324 -0.01268 2.46894 R44 2.54411 -0.00327 -0.00179 -0.00034 -0.00215 2.54197 R45 2.54170 -0.00214 -0.00491 -0.00209 -0.00697 2.53473 R46 2.53617 -0.00383 -0.00217 -0.00048 -0.00262 2.53354 R47 2.53215 -0.00397 -0.00308 -0.00062 -0.00365 2.52850 R48 2.96038 -0.01264 0.00296 -0.04143 -0.03847 2.92191 R49 2.93442 0.00169 -0.00273 0.01157 0.00884 2.94326 R50 2.92647 -0.00434 -0.00550 -0.01037 -0.01587 2.91059 R51 2.92599 -0.00403 -0.00562 -0.00665 -0.01227 2.91372 R52 2.89075 0.00683 0.02351 0.00102 0.02453 2.91528 R53 2.08257 0.00124 0.00220 0.00198 0.00417 2.08675 R54 2.90182 -0.00061 -0.00384 -0.00196 -0.00580 2.89603 R55 2.06629 0.00011 -0.00025 -0.00009 -0.00034 2.06595 R56 2.06917 0.00028 0.00038 -0.00009 0.00029 2.06946 R57 2.07289 0.00044 -0.00075 -0.00103 -0.00178 2.07112 R58 2.06468 0.00019 -0.00188 -0.00072 -0.00260 2.06208 R59 2.07183 0.00095 0.00121 0.00069 0.00190 2.07373 R60 2.06368 -0.00037 -0.00081 -0.00036 -0.00117 2.06251 R61 2.91105 -0.00098 -0.00664 -0.00422 -0.01086 2.90019 R62 2.07640 0.00118 0.00142 0.00044 0.00187 2.07827 R63 2.06441 -0.00041 -0.00026 -0.00046 -0.00072 2.06369 R64 2.87223 -0.00193 -0.00812 -0.00171 -0.00983 2.86241 R65 2.06935 0.00023 -0.00049 -0.00054 -0.00103 2.06831 R66 2.07046 0.00013 0.00062 -0.00042 0.00020 2.07066 R67 2.85536 0.01166 0.01891 0.01283 0.03174 2.88710 R68 2.07259 0.00041 0.00036 0.00038 0.00074 2.07333 R69 2.07132 -0.00007 0.00033 -0.00005 0.00027 2.07159 R70 2.06696 0.00065 0.00038 0.00113 0.00151 2.06847 R71 2.06503 0.00113 -0.00044 0.00224 0.00180 2.06682 R72 2.06236 0.00309 0.00249 0.00729 0.00977 2.07213 R73 2.07153 0.00061 0.00087 0.00066 0.00152 2.07306 R74 2.06593 -0.00109 0.00071 -0.00349 -0.00278 2.06315 R75 2.06352 0.00371 -0.00001 0.00730 0.00728 2.07080 R76 2.91700 -0.00061 0.00073 -0.00095 -0.00027 2.91673 R77 2.07953 0.00037 0.00092 0.00042 0.00134 2.08088 R78 2.94748 0.00018 0.00265 0.00075 0.00339 2.95087 R79 2.07429 -0.00003 0.00040 -0.00010 0.00030 2.07459 R80 2.92275 -0.00041 -0.00005 0.00033 0.00018 2.92294 R81 2.06963 0.00009 -0.00020 -0.00006 -0.00026 2.06937 R82 2.06981 -0.00017 -0.00130 -0.00070 -0.00200 2.06781 R83 2.66767 0.00075 0.00094 0.00028 0.00116 2.66883 R84 2.63998 0.00091 -0.00050 0.00051 -0.00003 2.63995 R85 2.02226 0.00914 0.01268 0.00740 0.02007 2.04233 R86 2.02713 0.01000 0.01438 0.00865 0.02303 2.05015 A1 1.66437 0.00322 0.01092 0.00525 0.01617 1.68054 A2 1.77706 0.00134 -0.00081 -0.00246 -0.00386 1.77320 A3 1.80574 -0.01100 -0.03826 -0.01875 -0.05720 1.74854 A4 2.02233 0.00232 0.00986 0.00592 0.01578 2.03810 A5 1.86504 0.00076 -0.00020 0.00189 0.00082 1.86586 A6 1.93908 0.00249 0.01143 0.00581 0.01672 1.95580 A7 2.03047 0.00327 0.01476 0.00549 0.01995 2.05042 A8 1.80171 -0.00394 -0.01406 -0.00823 -0.02309 1.77861 A9 1.79058 -0.00394 -0.01730 -0.00904 -0.02709 1.76349 A10 1.99480 0.00405 0.01241 0.00829 0.02090 2.01569 A11 1.80310 -0.00325 -0.01428 -0.00511 -0.02025 1.78286 A12 2.04553 0.00123 0.00956 0.00246 0.01216 2.05769 A13 1.99695 0.00412 0.01714 0.00810 0.02538 2.02233 A14 1.81029 -0.00526 -0.02189 -0.00977 -0.03301 1.77728 A15 1.82417 -0.00530 -0.02225 -0.00848 -0.03206 1.79211 A16 2.02407 0.00119 0.01349 0.00218 0.01610 2.04018 A17 1.81355 -0.00331 -0.01531 -0.00721 -0.02421 1.78934 A18 1.98800 0.00656 0.02304 0.01334 0.03650 2.02450 A19 1.98094 0.00426 0.01630 0.00649 0.02295 2.00389 A20 2.35037 0.00858 0.01607 0.00492 0.02099 2.37136 A21 2.20057 -0.00198 -0.02428 -0.01710 -0.04139 2.15918 A22 2.14746 -0.00279 -0.02393 -0.02135 -0.04528 2.10218 A23 2.17890 -0.00254 -0.02354 -0.02229 -0.04582 2.13308 A24 1.99891 -0.00085 -0.02289 -0.01236 -0.03525 1.96366 A25 1.98399 -0.00166 -0.02559 -0.01471 -0.04030 1.94369 A26 1.99264 -0.00116 -0.01944 -0.01167 -0.03111 1.96153 A27 1.97106 -0.00232 -0.02525 -0.01198 -0.03723 1.93384 A28 1.83253 -0.00215 -0.00534 -0.00716 -0.01250 1.82003 A29 1.86324 0.00134 0.00577 0.00333 0.00910 1.87234 A30 1.86562 -0.00024 -0.00196 0.00237 -0.00009 1.86553 A31 2.16469 -0.00351 -0.02338 -0.00129 -0.02474 2.13995 A32 2.04177 0.00308 0.01310 0.00934 0.02238 2.06414 A33 2.07509 0.00045 0.01080 -0.00755 0.00318 2.07828 A34 2.15865 -0.00243 -0.01693 -0.00533 -0.02257 2.13608 A35 2.04856 0.00067 0.00728 0.00242 0.00938 2.05795 A36 2.07582 0.00177 0.01047 0.00310 0.01325 2.08907 A37 2.08340 -0.00043 -0.00196 -0.00119 -0.00316 2.08024 A38 2.10162 0.00015 0.00019 0.00037 0.00055 2.10217 A39 2.09801 0.00028 0.00172 0.00078 0.00249 2.10050 A40 2.22893 0.00098 0.00212 0.00642 0.00839 2.23731 A41 2.20915 -0.00203 -0.00169 -0.00633 -0.00812 2.20103 A42 1.84354 0.00104 -0.00083 -0.00087 -0.00177 1.84177 A43 1.81892 -0.00140 -0.00337 -0.00218 -0.00561 1.81332 A44 2.07937 -0.00339 -0.00835 -0.00434 -0.01271 2.06666 A45 1.97120 -0.00731 -0.01867 -0.00613 -0.02470 1.94651 A46 1.82907 -0.00061 -0.01457 0.01621 0.00276 1.83183 A47 1.99026 -0.00012 0.00942 -0.04673 -0.03832 1.95194 A48 1.95396 -0.00289 0.00894 -0.04026 -0.03284 1.92112 A49 1.87449 -0.00014 0.00102 0.02946 0.03038 1.90487 A50 1.85524 0.00451 -0.00935 0.06972 0.06051 1.91575 A51 1.94952 -0.00023 0.00195 -0.01291 -0.01410 1.93543 A52 1.88765 -0.00111 -0.00266 0.00018 -0.00280 1.88485 A53 1.81462 0.00911 -0.00882 0.03367 0.02376 1.83838 A54 1.88439 0.00040 0.00217 0.03466 0.03630 1.92069 A55 2.18811 -0.01342 0.02549 -0.09442 -0.06909 2.11902 A56 1.86034 0.00343 -0.00647 0.01963 0.01301 1.87335 A57 1.81204 0.00296 -0.01156 0.02285 0.01070 1.82274 A58 1.91374 -0.00113 -0.00872 -0.00341 -0.01215 1.90159 A59 1.91140 0.00110 0.00547 0.00206 0.00747 1.91887 A60 1.90193 0.00078 0.00301 0.00132 0.00427 1.90620 A61 1.91558 -0.00061 -0.00112 -0.00077 -0.00187 1.91371 A62 1.92634 -0.00026 -0.00019 -0.00020 -0.00038 1.92596 A63 1.89465 0.00016 0.00183 0.00109 0.00288 1.89753 A64 1.90584 0.00191 -0.00197 0.00560 0.00354 1.90938 A65 1.89785 0.00039 -0.00929 0.01345 0.00405 1.90189 A66 1.92252 -0.00128 0.00400 -0.02375 -0.01977 1.90276 A67 1.92007 -0.00012 -0.00096 0.01196 0.01089 1.93096 A68 1.93177 -0.00110 0.00271 -0.00609 -0.00344 1.92833 A69 1.88545 0.00020 0.00548 -0.00088 0.00460 1.89006 A70 1.92556 0.00360 0.00830 0.00683 0.01508 1.94064 A71 1.91225 0.00033 0.00435 -0.00014 0.00405 1.91630 A72 1.88291 -0.00252 -0.01652 -0.00719 -0.02368 1.85923 A73 1.92306 -0.00165 -0.00027 0.00070 0.00026 1.92333 A74 1.93361 -0.00027 0.00403 -0.00309 0.00107 1.93469 A75 1.88554 0.00044 -0.00021 0.00265 0.00241 1.88795 A76 1.92977 0.00369 0.00776 0.00633 0.01402 1.94379 A77 1.90262 0.00016 0.00314 0.00185 0.00478 1.90740 A78 1.87177 -0.00286 -0.01653 -0.01285 -0.02935 1.84242 A79 1.92721 -0.00133 0.00194 0.00123 0.00298 1.93019 A80 1.94326 -0.00003 0.00410 0.00098 0.00521 1.94847 A81 1.88760 0.00027 -0.00087 0.00205 0.00110 1.88870 A82 1.91012 -0.00202 -0.00885 -0.00782 -0.01669 1.89344 A83 1.91699 -0.00007 -0.00519 -0.00308 -0.00816 1.90883 A84 1.91122 0.00181 0.00469 0.00152 0.00613 1.91735 A85 1.91981 0.00128 0.00849 0.00628 0.01469 1.93450 A86 1.89664 -0.00090 -0.00300 0.00098 -0.00207 1.89457 A87 1.90890 -0.00010 0.00397 0.00217 0.00609 1.91499 A88 2.06453 0.00005 0.00125 -0.00005 0.00117 2.06569 A89 1.92044 0.00020 0.00335 0.00074 0.00408 1.92452 A90 1.89959 0.00026 0.00482 0.00366 0.00843 1.90801 A91 1.86479 -0.00018 -0.00607 -0.00610 -0.01216 1.85263 A92 1.84694 0.00010 0.00096 0.00351 0.00440 1.85133 A93 1.85602 -0.00051 -0.00522 -0.00200 -0.00725 1.84877 A94 1.93130 -0.00046 -0.00213 -0.00050 -0.00268 1.92862 A95 1.92315 -0.00129 -0.00840 0.00303 -0.00540 1.91775 A96 1.98029 -0.00175 0.00181 -0.01598 -0.01422 1.96608 A97 1.89310 0.00097 0.00389 0.00422 0.00808 1.90118 A98 1.88219 0.00088 0.00019 0.00308 0.00322 1.88541 A99 1.85017 0.00189 0.00528 0.00718 0.01244 1.86261 A100 1.93680 0.00043 -0.00053 0.00429 0.00371 1.94051 A101 1.91975 0.00014 -0.00715 0.00814 0.00095 1.92070 A102 1.99387 -0.00504 0.00308 -0.02958 -0.02654 1.96733 A103 1.87895 0.00033 -0.00003 0.00534 0.00526 1.88421 A104 1.86751 0.00199 0.00267 0.00510 0.00773 1.87524 A105 1.86190 0.00252 0.00220 0.00847 0.01063 1.87254 A106 1.90792 0.00045 0.00327 0.00236 0.00580 1.91372 A107 1.81983 0.00080 0.00105 -0.00279 -0.00208 1.81775 A108 1.93778 -0.00000 0.00737 0.00357 0.01102 1.94880 A109 2.01537 -0.00103 -0.00362 0.00270 -0.00079 2.01459 A110 1.87806 -0.00052 -0.00791 -0.00353 -0.01156 1.86650 A111 1.90526 0.00035 0.00093 -0.00196 -0.00114 1.90412 A112 1.92393 -0.00126 -0.00544 -0.00414 -0.00939 1.91455 A113 1.86245 -0.00073 -0.00180 -0.00020 -0.00228 1.86016 A114 1.90054 0.00127 0.00929 0.00473 0.01405 1.91459 A115 1.95845 0.00191 0.00417 0.00391 0.00823 1.96668 A116 1.91134 -0.00024 -0.00077 0.00100 0.00022 1.91156 A117 1.90585 -0.00095 -0.00528 -0.00528 -0.01052 1.89533 A118 1.99071 0.00075 0.00153 0.00311 0.00476 1.99547 A119 1.95648 -0.00057 -0.00421 0.00214 -0.00185 1.95463 A120 1.93810 0.00117 0.01476 0.00630 0.02098 1.95908 A121 1.79387 -0.00048 -0.00726 -0.00625 -0.01416 1.77972 A122 1.88744 -0.00063 -0.00301 -0.00337 -0.00660 1.88084 A123 1.88940 -0.00042 -0.00349 -0.00330 -0.00683 1.88257 A124 1.97018 0.00025 0.00033 -0.00606 -0.00593 1.96425 A125 1.93884 -0.00188 -0.01820 -0.00788 -0.02585 1.91300 A126 1.88697 0.00091 0.00110 0.00157 0.00286 1.88983 A127 1.80392 0.00058 0.00131 0.00016 0.00058 1.80450 A128 1.95381 -0.00032 0.00241 0.00599 0.00837 1.96218 A129 1.90932 0.00037 0.01336 0.00636 0.01978 1.92910 A130 2.11522 0.00936 0.00082 0.03409 0.03449 2.14971 A131 2.02315 0.00223 -0.01206 0.02111 0.00863 2.03178 A132 2.14288 -0.01153 0.01051 -0.05145 -0.04135 2.10153 A133 2.13986 0.00097 0.00330 0.00192 0.00517 2.14504 A134 2.09258 -0.00022 0.00553 -0.00010 0.00539 2.09797 A135 2.05036 -0.00074 -0.00879 -0.00141 -0.01024 2.04012 A136 2.07895 -0.00040 -0.00177 -0.00187 -0.00359 2.07536 A137 2.13283 0.00045 -0.00030 0.00076 0.00050 2.13333 A138 2.07140 -0.00005 0.00207 0.00111 0.00309 2.07449 A139 2.25140 -0.00064 -0.00741 -0.00011 -0.00753 2.24387 A140 1.83944 -0.00398 -0.00568 -0.00259 -0.00827 1.83117 A141 2.19219 0.00462 0.01303 0.00281 0.01582 2.20801 A142 2.31384 -0.00096 0.00082 -0.00181 -0.00092 2.31292 A143 1.93696 0.00323 0.00546 0.00287 0.00834 1.94529 A144 2.03239 -0.00226 -0.00628 -0.00106 -0.00742 2.02497 A145 1.98588 0.00112 0.00445 0.00281 0.00726 1.99314 A146 2.11967 -0.00177 -0.01257 -0.00554 -0.01811 2.10156 A147 2.17764 0.00065 0.00813 0.00273 0.01085 2.18849 A148 2.21971 0.00839 0.01823 0.00770 0.02600 2.24571 A149 2.02667 -0.00404 -0.01012 -0.00309 -0.01325 2.01342 A150 2.03680 -0.00435 -0.00811 -0.00459 -0.01274 2.02406 D1 3.13594 -0.00008 0.00305 0.00010 0.00313 3.13907 D2 1.03309 0.00069 0.00639 0.00189 0.00836 1.04145 D3 -1.03706 -0.00062 -0.00067 -0.00142 -0.00215 -1.03921 D4 2.79412 -0.00302 -0.01368 -0.01265 -0.02594 2.76818 D5 0.86067 -0.00083 -0.00019 -0.00796 -0.00859 0.85208 D6 -1.38280 0.00220 0.00471 -0.00404 0.00071 -1.38209 D7 -0.95703 0.00587 0.02285 0.01958 0.04251 -0.91452 D8 0.93098 -0.00538 -0.01959 -0.00126 -0.02098 0.91001 D9 -3.12049 0.00103 0.00612 0.01107 0.01724 -3.10325 D10 2.92170 0.00250 0.02195 0.03869 0.06108 2.98279 D11 1.05397 0.00506 0.03869 0.04806 0.08663 1.14060 D12 -1.12305 -0.00118 0.01409 0.03492 0.04868 -1.07437 D13 -1.03042 -0.00425 -0.03752 -0.04208 -0.07896 -1.10938 D14 -2.90051 0.00169 -0.01115 -0.03123 -0.04300 -2.94351 D15 1.21079 -0.00301 -0.02770 -0.03976 -0.06747 1.14332 D16 2.73885 0.00255 0.00521 -0.00521 -0.00053 2.73832 D17 -1.68374 -0.00396 -0.02355 -0.01915 -0.04219 -1.72593 D18 0.52954 -0.00038 -0.00617 -0.01102 -0.01718 0.51236 D19 -1.40983 -0.00479 -0.02554 -0.02479 -0.04970 -1.45952 D20 3.00433 0.00167 0.00070 -0.01154 -0.01142 2.99291 D21 0.76063 -0.00014 -0.01207 -0.01614 -0.02825 0.73239 D22 -2.86912 0.00299 0.01108 -0.01176 -0.00181 -2.87093 D23 -0.97382 -0.00431 -0.02373 -0.02601 -0.04856 -1.02239 D24 1.22098 -0.00216 -0.01067 -0.02279 -0.03350 1.18748 D25 -1.33748 -0.00414 -0.02432 -0.01611 -0.03941 -1.37689 D26 3.04252 0.00457 0.01497 -0.00104 0.01308 3.05560 D27 0.87844 -0.00233 -0.00827 -0.01204 -0.02048 0.85796 D28 2.64356 0.00309 0.01880 0.00773 0.02553 2.66909 D29 -1.74672 -0.00566 -0.02055 -0.00843 -0.02812 -1.77484 D30 0.42192 0.00272 0.00707 0.00700 0.01420 0.43612 D31 -3.09177 0.00112 -0.00284 0.03347 0.03064 -3.06113 D32 1.09614 -0.00009 0.00525 0.00758 0.01277 1.10890 D33 -0.96692 0.00017 0.00178 0.01442 0.01624 -0.95068 D34 -3.13703 -0.00048 -0.00592 0.00143 -0.00462 3.14154 D35 -1.02773 -0.00022 -0.00440 0.00231 -0.00197 -1.02970 D36 1.06881 0.00075 0.00022 0.00402 0.00425 1.07307 D37 -1.18891 -0.00149 -0.02381 -0.04870 -0.07257 -1.26148 D38 3.07732 -0.00115 -0.01348 -0.03995 -0.05330 3.02403 D39 0.98217 -0.00106 -0.01970 -0.04402 -0.06380 0.91837 D40 -3.11589 0.00555 0.04214 0.07394 0.11646 -2.99943 D41 -0.75657 -0.00553 0.06600 -0.02029 0.04509 -0.71148 D42 1.16061 0.00190 0.04997 0.03312 0.08333 1.24394 D43 1.30919 0.00105 0.04351 0.05051 0.09433 1.40351 D44 -2.94452 0.00054 0.03219 0.04606 0.07805 -2.86647 D45 -0.82868 0.00043 0.03524 0.04779 0.08293 -0.74575 D46 -2.88624 0.00013 -0.00851 -0.00673 -0.01516 -2.90139 D47 -0.72181 -0.00038 -0.01043 -0.00389 -0.01418 -0.73599 D48 1.32768 0.00049 -0.00526 -0.00604 -0.01132 1.31636 D49 2.66546 0.00146 -0.00307 -0.02093 -0.02396 2.64150 D50 0.53454 0.00034 -0.00381 -0.02314 -0.02707 0.50747 D51 -1.52058 0.00120 -0.00146 -0.01927 -0.02070 -1.54128 D52 -2.13369 -0.00010 -0.00029 -0.00063 -0.00086 -2.13454 D53 2.02779 -0.00089 -0.00945 -0.00739 -0.01689 2.01090 D54 -0.01198 0.00026 -0.00096 -0.00378 -0.00487 -0.01685 D55 0.94568 0.00047 0.00890 0.00863 0.01767 0.96335 D56 -1.17603 -0.00032 -0.00025 0.00187 0.00164 -1.17439 D57 3.06738 0.00083 0.00823 0.00548 0.01366 3.08104 D58 -0.14742 0.00225 0.07975 0.01577 0.09531 -0.05211 D59 2.92469 0.00349 0.06056 0.08390 0.14456 3.06926 D60 3.05752 0.00159 0.07033 0.00578 0.07601 3.13352 D61 -0.15356 0.00282 0.05114 0.07391 0.12526 -0.02830 D62 1.98068 -0.00011 0.00188 -0.00928 -0.00756 1.97313 D63 -2.18237 0.00037 0.00948 -0.00410 0.00538 -2.17698 D64 -0.13371 -0.00035 0.00218 -0.00509 -0.00287 -0.13658 D65 -1.14139 -0.00054 -0.02085 -0.02074 -0.04167 -1.18306 D66 0.97874 -0.00006 -0.01326 -0.01555 -0.02873 0.95001 D67 3.02740 -0.00078 -0.02056 -0.01654 -0.03699 2.99042 D68 0.17129 -0.00297 -0.10084 -0.05479 -0.15568 0.01561 D69 -2.94043 -0.00318 -0.10277 -0.07071 -0.17354 -3.11397 D70 -2.99010 -0.00255 -0.07790 -0.04318 -0.12103 -3.11113 D71 0.18136 -0.00276 -0.07984 -0.05910 -0.13888 0.04248 D72 0.00503 -0.00032 -0.00977 -0.00661 -0.01638 -0.01135 D73 -3.13712 -0.00024 -0.00856 -0.00659 -0.01515 3.13091 D74 -3.11694 -0.00025 -0.00667 -0.00392 -0.01059 -3.12753 D75 0.02409 -0.00017 -0.00547 -0.00390 -0.00936 0.01473 D76 1.11073 0.00087 0.05049 0.02817 0.07855 1.18928 D77 -0.93385 0.00019 0.04910 0.02832 0.07756 -0.85629 D78 -3.06636 0.00082 0.05659 0.03173 0.08826 -2.97810 D79 -1.96183 0.00101 0.06109 0.04521 0.10621 -1.85562 D80 2.27677 0.00032 0.05970 0.04536 0.10522 2.38199 D81 0.14427 0.00096 0.06719 0.04877 0.11592 0.26019 D82 0.07101 0.00031 0.00583 0.00956 0.01547 0.08648 D83 -3.08925 0.00018 0.00078 0.01590 0.01693 -3.07232 D84 -3.12813 0.00009 -0.00305 -0.00489 -0.00802 -3.13615 D85 -0.00521 -0.00004 -0.00809 0.00145 -0.00656 -0.01177 D86 3.09409 -0.00011 -0.00036 -0.01757 -0.01772 3.07636 D87 -0.04618 -0.00009 -0.00372 -0.01405 -0.01760 -0.06378 D88 0.00919 -0.00003 0.00827 -0.00388 0.00442 0.01361 D89 -3.13108 -0.00000 0.00492 -0.00036 0.00454 -3.12653 D90 -3.13859 -0.00015 -0.00257 -0.00242 -0.00505 3.13955 D91 0.00515 -0.00013 -0.00088 -0.00347 -0.00444 0.00072 D92 -0.00885 0.00012 -0.00457 0.00454 -0.00004 -0.00889 D93 3.13136 0.00009 -0.00121 0.00087 -0.00020 3.13117 D94 -3.14016 0.00010 0.00320 -0.00057 0.00270 -3.13746 D95 0.00198 0.00002 0.00204 -0.00059 0.00151 0.00349 D96 -0.00858 0.00007 -0.00065 0.00575 0.00513 -0.00345 D97 3.13693 -0.00008 0.00070 -0.00117 -0.00047 3.13646 D98 3.12957 -0.00008 -0.00688 0.00550 -0.00137 3.12820 D99 0.01012 0.00017 -0.00081 -0.00196 -0.00282 0.00730 D100 0.00264 -0.00015 0.00001 -0.00439 -0.00442 -0.00178 D101 3.14029 0.00000 -0.00134 0.00257 0.00121 3.14150 D102 -0.90137 0.00048 0.05856 -0.10743 -0.04862 -0.95000 D103 -3.04776 -0.00052 0.05315 -0.07750 -0.02467 -3.07243 D104 1.12105 0.00214 0.05640 -0.05711 -0.00078 1.12027 D105 1.14345 -0.00014 0.05566 -0.08589 -0.03032 1.11313 D106 -1.00294 -0.00114 0.05025 -0.05596 -0.00637 -1.00931 D107 -3.11731 0.00152 0.05350 -0.03557 0.01752 -3.09979 D108 -2.90499 -0.00311 0.07348 -0.17959 -0.10538 -3.01037 D109 1.23181 -0.00411 0.06807 -0.14966 -0.08143 1.15038 D110 -0.88256 -0.00145 0.07132 -0.12927 -0.05754 -0.94010 D111 -2.96421 -0.00110 0.09260 -0.27612 -0.18376 3.13521 D112 -0.88267 0.00047 0.07934 -0.24903 -0.16989 -1.05255 D113 1.19971 -0.00005 0.08720 -0.24633 -0.15936 1.04036 D114 1.19636 -0.00056 0.08888 -0.24522 -0.15586 1.04049 D115 -3.00528 0.00101 0.07563 -0.21812 -0.14198 3.13592 D116 -0.92290 0.00049 0.08348 -0.21543 -0.13145 -1.05435 D117 -0.89264 -0.00260 0.09105 -0.28210 -0.19133 -1.08397 D118 1.18891 -0.00103 0.07779 -0.25500 -0.17746 1.01145 D119 -3.01190 -0.00155 0.08565 -0.25231 -0.16693 3.10436 D120 -0.77004 -0.00109 0.04745 -0.13595 -0.08831 -0.85835 D121 -2.86361 -0.00117 0.04949 -0.14286 -0.09317 -2.95678 D122 1.34826 -0.00152 0.04741 -0.14360 -0.09599 1.25227 D123 1.24837 -0.00200 0.03554 -0.12325 -0.08768 1.16070 D124 -0.84520 -0.00207 0.03758 -0.13016 -0.09254 -0.93774 D125 -2.91651 -0.00243 0.03549 -0.13090 -0.09536 -3.01186 D126 -3.00706 0.00323 0.02592 -0.02858 -0.00291 -3.00997 D127 1.18256 0.00315 0.02796 -0.03549 -0.00778 1.17478 D128 -0.88875 0.00280 0.02588 -0.03624 -0.01059 -0.89935 D129 0.86739 0.00088 -0.06387 0.16920 0.10500 0.97239 D130 2.94465 0.00164 -0.06890 0.18374 0.11451 3.05917 D131 -1.24555 0.00157 -0.06915 0.18052 0.11104 -1.13451 D132 -1.12013 0.00047 -0.04576 0.13025 0.08468 -1.03545 D133 0.95714 0.00124 -0.05079 0.14479 0.09419 1.05133 D134 3.05012 0.00116 -0.05104 0.14157 0.09072 3.14083 D135 3.12362 -0.00192 -0.04244 0.06033 0.01803 -3.14154 D136 -1.08230 -0.00115 -0.04747 0.07488 0.02755 -1.05476 D137 1.01068 -0.00123 -0.04773 0.07166 0.02407 1.03475 D138 0.90073 0.00243 -0.03883 0.00040 -0.03825 0.86248 D139 -2.17478 0.00095 -0.02075 -0.06507 -0.08543 -2.26021 D140 3.07845 -0.00043 -0.03170 -0.03955 -0.07148 3.00697 D141 0.00293 -0.00191 -0.01362 -0.10502 -0.11865 -0.11572 D142 -1.06915 -0.00250 -0.03321 -0.05863 -0.09211 -1.16126 D143 2.13852 -0.00398 -0.01513 -0.12410 -0.13928 1.99924 D144 3.09646 0.00079 -0.00631 0.00217 -0.00413 3.09233 D145 0.98275 -0.00089 -0.01683 -0.00258 -0.01943 0.96333 D146 -1.10282 -0.00020 -0.01894 -0.00436 -0.02329 -1.12611 D147 -1.08641 0.00105 -0.00576 0.00209 -0.00364 -1.09005 D148 3.08307 -0.00063 -0.01628 -0.00265 -0.01894 3.06413 D149 0.99749 0.00006 -0.01839 -0.00444 -0.02280 0.97469 D150 1.00110 0.00071 -0.00432 0.00283 -0.00150 0.99961 D151 -1.11260 -0.00097 -0.01484 -0.00192 -0.01679 -1.12939 D152 3.08501 -0.00029 -0.01695 -0.00370 -0.02066 3.06435 D153 3.08150 -0.00078 0.00855 0.00313 0.01168 3.09318 D154 -1.05270 -0.00081 0.00411 -0.00469 -0.00061 -1.05331 D155 0.97463 -0.00117 0.00245 -0.00458 -0.00218 0.97246 D156 -1.09456 0.00096 0.01865 0.01041 0.02911 -1.06545 D157 1.05443 0.00093 0.01421 0.00259 0.01682 1.07125 D158 3.08176 0.00057 0.01254 0.00270 0.01526 3.09702 D159 1.00257 0.00040 0.02149 0.01446 0.03597 1.03854 D160 -3.13163 0.00037 0.01705 0.00664 0.02368 -3.10795 D161 -1.10430 0.00001 0.01539 0.00674 0.02212 -1.08218 D162 1.09643 0.00002 -0.05221 0.02254 -0.02963 1.06680 D163 -3.11359 -0.00052 -0.05539 0.02205 -0.03352 3.13608 D164 -0.99419 -0.00062 -0.05983 0.01865 -0.04125 -1.03544 D165 -1.01115 0.00058 -0.04560 0.02737 -0.01807 -1.02922 D166 1.06201 0.00005 -0.04878 0.02687 -0.02195 1.04006 D167 -3.10178 -0.00006 -0.05322 0.02348 -0.02969 -3.13146 D168 -3.10041 0.00049 -0.05363 0.02037 -0.03314 -3.13355 D169 -1.02725 -0.00005 -0.05681 0.01987 -0.03703 -1.06427 D170 1.09215 -0.00015 -0.06125 0.01648 -0.04476 1.04739 D171 -3.11448 -0.00040 -0.01142 -0.02345 -0.03486 3.13384 D172 -0.00191 -0.00017 -0.00957 -0.00794 -0.01751 -0.01942 D173 0.99212 -0.00056 -0.01165 -0.01914 -0.03078 0.96134 D174 -2.17850 -0.00033 -0.00980 -0.00363 -0.01343 -2.19193 D175 -0.98078 0.00006 -0.00347 -0.01578 -0.01926 -1.00004 D176 2.13178 0.00028 -0.00163 -0.00027 -0.00190 2.12988 D177 2.73137 -0.00073 0.00885 0.02783 0.03661 2.76799 D178 0.60935 -0.00012 0.01805 0.02768 0.04568 0.65502 D179 -1.38647 0.00083 0.02669 0.03561 0.06225 -1.32422 D180 -1.45834 -0.00020 0.01160 0.03036 0.04194 -1.41640 D181 2.70281 0.00041 0.02081 0.03020 0.05101 2.75382 D182 0.70700 0.00136 0.02944 0.03814 0.06758 0.77458 D183 0.65956 -0.00133 -0.00068 0.02611 0.02546 0.68502 D184 -1.46247 -0.00071 0.00853 0.02596 0.03452 -1.42794 D185 2.82490 0.00023 0.01716 0.03390 0.05109 2.87600 D186 -2.22442 0.00118 0.03534 0.05206 0.08754 -2.13688 D187 -0.12818 -0.00059 0.01434 0.03953 0.05398 -0.07419 D188 1.92474 0.00003 0.03186 0.04999 0.08190 2.00665 D189 1.94974 0.00208 0.04073 0.05497 0.09575 2.04549 D190 -2.23720 0.00031 0.01973 0.04244 0.06218 -2.17501 D191 -0.18427 0.00094 0.03725 0.05290 0.09010 -0.09417 D192 -0.17280 0.00178 0.04258 0.05478 0.09739 -0.07541 D193 1.92344 0.00001 0.02158 0.04225 0.06383 1.98727 D194 -2.30682 0.00064 0.03910 0.05271 0.09174 -2.21508 D195 -0.30840 0.00006 -0.02103 -0.05118 -0.07209 -0.38049 D196 -2.42594 0.00038 -0.01257 -0.04004 -0.05258 -2.47852 D197 1.77342 0.00027 -0.02207 -0.05006 -0.07226 1.70117 D198 1.83675 0.00036 -0.02618 -0.05023 -0.07617 1.76057 D199 -0.28079 0.00068 -0.01773 -0.03909 -0.05667 -0.33745 D200 -2.36461 0.00057 -0.02723 -0.04912 -0.07634 -2.44095 D201 -2.45205 -0.00074 -0.03450 -0.05824 -0.09261 -2.54466 D202 1.71360 -0.00042 -0.02604 -0.04710 -0.07310 1.64050 D203 -0.37022 -0.00054 -0.03554 -0.05713 -0.09277 -0.46300 D204 0.01173 -0.00016 -0.00235 -0.00597 -0.00832 0.00341 D205 -3.13210 -0.00017 -0.00412 -0.00487 -0.00894 -3.14104 D206 -3.13042 -0.00008 -0.00116 -0.00595 -0.00710 -3.13752 D207 0.00893 -0.00010 -0.00293 -0.00485 -0.00772 0.00122 D208 0.00018 0.00012 0.00581 0.00123 0.00707 0.00725 D209 -3.13965 0.00013 0.00721 0.00037 0.00756 -3.13209 D210 3.12393 -0.00008 0.00088 0.00726 0.00817 3.13210 D211 -0.01590 -0.00006 0.00228 0.00639 0.00867 -0.00723 Item Value Threshold Converged? Maximum Force 0.041795 0.002500 NO RMS Force 0.006597 0.001667 NO Maximum Displacement 1.259373 0.010000 NO RMS Displacement 0.301115 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H36N7O16P3S)] Deg. of freedom 246 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -13.194942 0.154498 -2.974877 2 15 0 0.627384 -0.010302 3.094942 3 15 0 2.533444 -2.236963 2.563957 4 15 0 5.877986 -3.337936 -2.454249 5 8 0 1.130855 -1.522766 2.884970 6 8 0 -0.923414 -0.147348 2.802139 7 8 0 2.869547 -1.665520 1.130799 8 8 0 5.814717 -1.749960 -2.511322 9 8 0 1.280207 0.683581 1.818517 10 8 0 2.051958 -3.718652 2.229760 11 8 0 6.450713 -3.692948 -3.892688 12 8 0 7.132147 -3.604294 -1.507573 13 8 0 -2.766690 -0.661862 -0.778525 14 8 0 6.509077 0.725341 -2.913398 15 8 0 3.722304 0.298384 -0.688207 16 8 0 0.889489 0.598159 4.405176 17 8 0 3.561000 -2.116150 3.612509 18 8 0 4.640191 -4.042795 -2.057457 19 8 0 -5.205951 -1.688093 -1.256727 20 8 0 -9.671976 2.233885 0.122855 21 7 0 -5.907671 -0.779759 0.708094 22 7 0 -9.974068 0.058079 -0.470092 23 7 0 3.954422 6.790997 -0.059243 24 7 0 4.125974 2.420866 -1.572945 25 7 0 3.194779 4.455286 -1.902661 26 7 0 5.331485 5.269841 1.027784 27 7 0 5.537552 2.955798 0.368240 28 6 0 -3.010740 -0.604072 1.615303 29 6 0 -3.475337 -1.271959 0.300453 30 6 0 -11.430530 0.006665 -2.455694 31 6 0 -1.460063 -0.749774 1.614074 32 6 0 -11.336670 0.229217 -0.942336 33 6 0 -7.304179 -0.665022 0.322429 34 6 0 4.219194 -1.634284 0.661860 35 6 0 -7.803439 0.780346 0.452812 36 6 0 -3.377461 0.891213 1.659090 37 6 0 -3.603680 -1.351325 2.826669 38 6 0 4.336744 1.005135 -1.747884 39 6 0 4.230007 -1.039285 -0.731064 40 6 0 5.809115 0.544059 -1.705188 41 6 0 5.666402 -0.951494 -1.337232 42 6 0 -4.957599 -1.260758 -0.126971 43 6 0 -9.236298 1.094399 0.025699 44 6 0 4.445481 5.537250 0.051608 45 6 0 4.648298 3.251666 -0.590482 46 6 0 4.060748 4.497532 -0.823329 47 6 0 3.259161 3.214988 -2.308216 48 6 0 5.816217 4.023006 1.125689 49 1 0 -12.982168 -0.073270 -4.288235 50 1 0 0.970354 1.589481 1.691094 51 1 0 1.935105 -4.240960 3.034731 52 1 0 5.772425 -3.651487 -4.579289 53 1 0 7.045141 -4.452850 -1.053265 54 1 0 -3.190908 -1.022518 -1.579459 55 1 0 6.778796 1.656006 -2.953154 56 1 0 -5.637108 -0.453047 1.619323 57 1 0 -9.576349 -0.865570 -0.503932 58 1 0 4.252973 7.494154 0.594543 59 1 0 3.282289 7.013393 -0.772388 60 1 0 -3.215836 -2.343289 0.366028 61 1 0 -10.825031 0.753989 -2.975390 62 1 0 -11.059978 -0.989973 -2.717747 63 1 0 -1.171438 -1.806777 1.589002 64 1 0 -1.030862 -0.256728 0.740333 65 1 0 -12.002726 -0.465536 -0.415170 66 1 0 -11.630454 1.247220 -0.680450 67 1 0 -7.909396 -1.340860 0.944082 68 1 0 -7.352692 -1.016202 -0.710485 69 1 0 4.827433 -1.034534 1.346172 70 1 0 4.618421 -2.653332 0.608750 71 1 0 -7.713000 1.121413 1.491681 72 1 0 -7.158789 1.441446 -0.138042 73 1 0 -3.345239 -2.417136 2.800259 74 1 0 -3.069840 1.388639 0.733857 75 1 0 -2.876672 1.372368 2.504023 76 1 0 -4.452862 1.058474 1.792885 77 1 0 -3.209435 -0.932265 3.754526 78 1 0 -4.696060 -1.279303 2.875101 79 1 0 3.902464 0.734112 -2.722814 80 1 0 3.606189 -1.650716 -1.396066 81 1 0 6.294022 1.051931 -0.864894 82 1 0 6.440124 -1.246175 -0.621774 83 1 0 2.704665 2.797791 -3.136776 84 1 0 6.530405 3.863670 1.926653 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0628908 0.0169714 0.0161629 808 basis functions, 1584 primitive gaussians, 808 cartesian basis functions 200 alpha electrons 200 beta electrons nuclear repulsion energy 7302.9795908111 Hartrees. NAtoms= 84 NActive= 84 NUniq= 84 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) (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) (A) (A) (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= 9.98D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -3831.23806051 A.U. after 14 cycles Convg = 0.8731D-08 -V/T = 2.0069 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.015077409 RMS 0.002646721 Step number 7 out of a maximum of 457 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 8.06D-01 RLast= 1.00D+00 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.00231 Eigenvalues --- 0.00262 0.00313 0.00345 0.00794 0.00974 Eigenvalues --- 0.01152 0.01247 0.01351 0.01475 0.01707 Eigenvalues --- 0.01809 0.01849 0.01893 0.02095 0.02158 Eigenvalues --- 0.02173 0.02216 0.02218 0.02253 0.02276 Eigenvalues --- 0.02300 0.02349 0.02367 0.02373 0.02382 Eigenvalues --- 0.02394 0.02471 0.02563 0.02674 0.02887 Eigenvalues --- 0.02892 0.02946 0.03067 0.03175 0.03699 Eigenvalues --- 0.03709 0.04344 0.04360 0.04536 0.04554 Eigenvalues --- 0.04615 0.04833 0.04922 0.05011 0.05087 Eigenvalues --- 0.05131 0.05241 0.05250 0.05257 0.05275 Eigenvalues --- 0.05319 0.05329 0.05342 0.05368 0.05369 Eigenvalues --- 0.05414 0.05426 0.05458 0.05475 0.05481 Eigenvalues --- 0.05493 0.05511 0.05525 0.05545 0.05555 Eigenvalues --- 0.05606 0.05696 0.05714 0.05737 0.05862 Eigenvalues --- 0.05919 0.06262 0.06446 0.07611 0.08466 Eigenvalues --- 0.09215 0.09664 0.09770 0.10080 0.10586 Eigenvalues --- 0.10944 0.11588 0.11738 0.12843 0.12869 Eigenvalues --- 0.13282 0.13503 0.13562 0.13813 0.13825 Eigenvalues --- 0.13881 0.13941 0.14061 0.14412 0.14497 Eigenvalues --- 0.14684 0.14784 0.15390 0.15521 0.15756 Eigenvalues --- 0.15992 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16005 0.16007 Eigenvalues --- 0.16020 0.16102 0.16194 0.16451 0.16828 Eigenvalues --- 0.17218 0.18390 0.18715 0.20078 0.20203 Eigenvalues --- 0.21380 0.21558 0.21622 0.21665 0.21693 Eigenvalues --- 0.21761 0.21868 0.21972 0.22007 0.22018 Eigenvalues --- 0.22025 0.22045 0.22069 0.22166 0.22274 Eigenvalues --- 0.23316 0.23575 0.24159 0.24876 0.24886 Eigenvalues --- 0.24995 0.24998 0.24999 0.25000 0.25000 Eigenvalues --- 0.25000 0.25006 0.25015 0.25037 0.25166 Eigenvalues --- 0.25498 0.25582 0.25950 0.26126 0.26298 Eigenvalues --- 0.26466 0.26812 0.27102 0.27601 0.28036 Eigenvalues --- 0.28040 0.33661 0.33860 0.33961 0.34059 Eigenvalues --- 0.34128 0.34200 0.34213 0.34225 0.34250 Eigenvalues --- 0.34267 0.34275 0.34298 0.34345 0.34430 Eigenvalues --- 0.34459 0.34487 0.34529 0.34550 0.34575 Eigenvalues --- 0.34614 0.34673 0.34713 0.35556 0.36289 Eigenvalues --- 0.38210 0.38425 0.38946 0.39068 0.39783 Eigenvalues --- 0.39794 0.40572 0.41730 0.43250 0.44060 Eigenvalues --- 0.44431 0.47506 0.48025 0.49372 0.50191 Eigenvalues --- 0.50799 0.51219 0.51319 0.51538 0.52341 Eigenvalues --- 0.53000 0.53440 0.55646 0.55774 0.56655 Eigenvalues --- 0.59303 0.61085 0.61125 0.61848 0.63804 Eigenvalues --- 0.64781 0.67174 0.69586 0.70784 0.76565 Eigenvalues --- 0.76797 0.77046 0.80240 0.89588 0.93174 Eigenvalues --- 0.93629 0.94213 0.95640 0.97731 0.99141 Eigenvalues --- 0.99262 0.99912 1.00501 1.00838 1.01289 Eigenvalues --- 1.024571000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.733 < 0.840 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.14270 -0.14270 Cosine: 0.990 > 0.970 Length: 1.010 GDIIS step was calculated using 2 of the last 7 vectors. Iteration 1 RMS(Cart)= 0.24861284 RMS(Int)= 0.00695466 Iteration 2 RMS(Cart)= 0.03227206 RMS(Int)= 0.00021897 Iteration 3 RMS(Cart)= 0.00026881 RMS(Int)= 0.00020893 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00020893 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.48682 0.00067 0.00241 0.00470 0.00711 3.49393 R2 2.55082 -0.00004 -0.00041 -0.00028 -0.00069 2.55013 R3 3.03836 0.01424 0.00830 0.03135 0.03965 3.07801 R4 2.99358 0.01255 0.00769 0.02726 0.03494 3.02853 R5 3.00990 0.01403 0.00838 0.03201 0.04038 3.05028 R6 2.77451 0.00160 0.00105 0.00246 0.00351 2.77802 R7 3.03558 0.01446 0.00872 0.03166 0.04038 3.07596 R8 2.98401 0.01071 0.00705 0.02600 0.03305 3.01705 R9 3.01109 0.01375 0.00862 0.03145 0.04007 3.05116 R10 2.78369 0.00174 0.00101 0.00247 0.00348 2.78718 R11 3.00516 0.01029 0.00720 0.02637 0.03357 3.03872 R12 3.00172 0.01393 0.00843 0.03098 0.03941 3.04113 R13 3.01177 0.01351 0.00862 0.03168 0.04030 3.05207 R14 2.79424 0.00347 0.00115 0.00401 0.00515 2.79940 R15 2.71385 0.00549 0.00607 0.02117 0.02724 2.74109 R16 2.70067 0.00690 0.00613 0.02291 0.02904 2.72972 R17 2.69777 0.00459 0.00491 0.01749 0.02240 2.72017 R18 1.82523 0.00525 0.00422 0.01280 0.01702 1.84224 R19 1.82673 0.00509 0.00431 0.01267 0.01698 1.84371 R20 1.82553 0.00485 0.00420 0.01210 0.01630 1.84183 R21 1.82631 0.00466 0.00419 0.01196 0.01615 1.84247 R22 2.69814 -0.00181 -0.00047 -0.00651 -0.00699 2.69115 R23 1.84336 0.00016 -0.00002 0.00095 0.00093 1.84429 R24 2.66081 -0.00019 -0.00117 -0.00346 -0.00463 2.65618 R25 1.83261 -0.00015 -0.00050 -0.00091 -0.00141 1.83120 R26 2.67244 0.00020 -0.00105 -0.00049 -0.00129 2.67116 R27 2.70499 0.00051 0.00036 0.00368 0.00411 2.70910 R28 2.33030 -0.00180 0.00031 -0.00239 -0.00208 2.32822 R29 2.31264 -0.00008 -0.00037 -0.00202 -0.00239 2.31025 R30 2.74638 0.00314 0.00397 0.01188 0.01585 2.76222 R31 2.55730 0.00304 0.00264 0.00699 0.00964 2.56694 R32 1.89942 0.00007 0.00415 0.00585 0.01000 1.90942 R33 2.74433 0.00242 0.00359 0.00965 0.01325 2.75757 R34 2.58006 0.00435 0.00323 0.01032 0.01355 2.59361 R35 1.90145 0.00295 0.00315 0.00776 0.01091 1.91236 R36 2.55310 0.00082 0.00181 0.00324 0.00504 2.55814 R37 1.90009 0.00268 0.00323 0.00750 0.01073 1.91082 R38 1.89896 0.00270 0.00320 0.00749 0.01069 1.90965 R39 2.72496 0.00006 0.00036 0.00121 0.00157 2.72653 R40 2.62412 0.00107 0.00233 0.00633 0.00868 2.63281 R41 2.62027 0.00082 0.00171 0.00353 0.00525 2.62552 R42 2.61619 0.00114 0.00226 0.00523 0.00746 2.62366 R43 2.46894 0.00059 -0.00181 -0.00134 -0.00315 2.46579 R44 2.54197 0.00001 -0.00031 0.00108 0.00077 2.54274 R45 2.53473 0.00010 -0.00099 -0.00133 -0.00232 2.53242 R46 2.53354 -0.00029 -0.00037 0.00052 0.00015 2.53369 R47 2.52850 -0.00037 -0.00052 0.00005 -0.00046 2.52804 R48 2.92191 0.00874 -0.00549 0.02105 0.01556 2.93747 R49 2.94326 -0.00757 0.00126 -0.02761 -0.02635 2.91691 R50 2.91059 0.00261 -0.00226 0.00716 0.00489 2.91549 R51 2.91372 0.00214 -0.00175 0.00606 0.00431 2.91802 R52 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0.00002 0.00061 0.00565 0.00623 1.07930 D37 -1.26148 -0.00118 -0.01036 -0.08099 -0.09177 -1.35326 D38 3.02403 -0.00118 -0.00761 -0.06618 -0.07332 2.95070 D39 0.91837 -0.00111 -0.00910 -0.07429 -0.08342 0.83495 D40 -2.99943 -0.00535 0.01662 0.02729 0.04410 -2.95533 D41 -0.71148 0.00687 0.00643 0.08252 0.08873 -0.62275 D42 1.24394 -0.00031 0.01189 0.05209 0.06402 1.30795 D43 1.40351 0.00041 0.01346 0.06983 0.08367 1.48719 D44 -2.86647 0.00066 0.01114 0.06675 0.07752 -2.78895 D45 -0.74575 0.00043 0.01183 0.06842 0.08024 -0.66550 D46 -2.90139 -0.00001 -0.00216 0.00228 0.00031 -2.90108 D47 -0.73599 0.00030 -0.00202 0.00499 0.00337 -0.73262 D48 1.31636 0.00021 -0.00162 0.00273 0.00122 1.31759 D49 2.64150 0.00025 -0.00342 -0.04399 -0.04745 2.59405 D50 0.50747 -0.00019 -0.00386 -0.04960 -0.05366 0.45380 D51 -1.54128 -0.00002 -0.00295 -0.04599 -0.04892 -1.59020 D52 -2.13454 0.00013 -0.00012 0.00264 0.00253 -2.13202 D53 2.01090 -0.00008 -0.00241 -0.00132 -0.00373 2.00718 D54 -0.01685 -0.00002 -0.00069 0.00067 -0.00005 -0.01690 D55 0.96335 0.00025 0.00252 0.01089 0.01343 0.97678 D56 -1.17439 0.00004 0.00023 0.00694 0.00718 -1.16721 D57 3.08104 0.00010 0.00195 0.00892 0.01086 3.09190 D58 -0.05211 0.00099 0.01360 0.03344 0.04707 -0.00503 D59 3.06926 0.00121 0.02063 0.08898 0.10957 -3.10436 D60 3.13352 0.00092 0.01085 0.02524 0.03613 -3.11353 D61 -0.02830 0.00113 0.01788 0.08078 0.09862 0.07033 D62 1.97313 -0.00054 -0.00108 -0.02467 -0.02576 1.94737 D63 -2.17698 -0.00028 0.00077 -0.02075 -0.01999 -2.19697 D64 -0.13658 -0.00022 -0.00041 -0.02032 -0.02071 -0.15729 D65 -1.18306 -0.00038 -0.00595 -0.02464 -0.03059 -1.21365 D66 0.95001 -0.00012 -0.00410 -0.02071 -0.02482 0.92519 D67 2.99042 -0.00006 -0.00528 -0.02028 -0.02554 2.96487 D68 0.01561 -0.00037 -0.02222 -0.04327 -0.06548 -0.04987 D69 -3.11397 -0.00047 -0.02476 -0.05967 -0.08444 3.08477 D70 -3.11113 -0.00053 -0.01727 -0.04330 -0.06057 3.11149 D71 0.04248 -0.00064 -0.01982 -0.05971 -0.07953 -0.03705 D72 -0.01135 -0.00011 -0.00234 -0.00805 -0.01038 -0.02173 D73 3.13091 -0.00010 -0.00216 -0.00785 -0.01002 3.12089 D74 -3.12753 -0.00003 -0.00151 -0.00289 -0.00440 -3.13192 D75 0.01473 -0.00001 -0.00134 -0.00269 -0.00403 0.01070 D76 1.18928 0.00038 0.01121 0.04457 0.05569 1.24497 D77 -0.85629 0.00021 0.01107 0.04751 0.05865 -0.79764 D78 -2.97810 0.00017 0.01260 0.04643 0.05905 -2.91905 D79 -1.85562 0.00058 0.01516 0.06701 0.08207 -1.77355 D80 2.38199 0.00041 0.01501 0.06994 0.08503 2.46702 D81 0.26019 0.00037 0.01654 0.06886 0.08543 0.34561 D82 0.08648 0.00038 0.00221 0.01998 0.02236 0.10884 D83 -3.07232 0.00036 0.00242 0.02407 0.02669 -3.04564 D84 -3.13615 0.00009 -0.00114 0.00052 -0.00066 -3.13681 D85 -0.01177 0.00007 -0.00094 0.00460 0.00367 -0.00810 D86 3.07636 -0.00011 -0.00253 -0.02163 -0.02393 3.05244 D87 -0.06378 -0.00017 -0.00251 -0.01983 -0.02218 -0.08595 D88 0.01361 -0.00004 0.00063 -0.00405 -0.00344 0.01017 D89 -3.12653 -0.00009 0.00065 -0.00225 -0.00169 -3.12822 D90 3.13955 0.00003 -0.00072 0.00022 -0.00049 3.13906 D91 0.00072 0.00004 -0.00063 0.00156 0.00091 0.00163 D92 -0.00889 0.00000 -0.00001 0.00157 0.00159 -0.00731 D93 3.13117 0.00006 -0.00003 -0.00034 -0.00029 3.13088 D94 -3.13746 0.00007 0.00038 0.00259 0.00297 -3.13449 D95 0.00349 0.00005 0.00022 0.00239 0.00261 0.00611 D96 -0.00345 -0.00006 0.00073 0.00052 0.00127 -0.00218 D97 3.13646 0.00009 -0.00007 0.00420 0.00414 3.14060 D98 3.12820 0.00004 -0.00020 0.00631 0.00613 3.13433 D99 0.00730 0.00006 -0.00040 0.00140 0.00095 0.00825 D100 -0.00178 -0.00000 -0.00063 -0.00237 -0.00300 -0.00478 D101 3.14150 -0.00015 0.00017 -0.00607 -0.00589 3.13562 D102 -0.95000 -0.00002 -0.00694 0.09907 0.09214 -0.85785 D103 -3.07243 -0.00004 -0.00352 0.07580 0.07216 -3.00027 D104 1.12027 -0.00227 -0.00011 0.06406 0.06387 1.18414 D105 1.11313 -0.00081 -0.00433 0.06467 0.06027 1.17340 D106 -1.00931 -0.00084 -0.00091 0.04139 0.04028 -0.96902 D107 -3.09979 -0.00306 0.00250 0.02966 0.03200 -3.06779 D108 -3.01037 0.00411 -0.01504 0.14849 0.13373 -2.87664 D109 1.15038 0.00409 -0.01162 0.12521 0.11374 1.26413 D110 -0.94010 0.00186 -0.00821 0.11348 0.10546 -0.83464 D111 3.13521 0.00090 -0.02622 0.05711 0.03072 -3.11726 D112 -1.05255 -0.00064 -0.02424 0.03870 0.01431 -1.03825 D113 1.04036 -0.00021 -0.02274 0.05225 0.02934 1.06969 D114 1.04049 0.00111 -0.02224 0.05594 0.03393 1.07443 D115 3.13592 -0.00044 -0.02026 0.03753 0.01753 -3.12974 D116 -1.05435 -0.00000 -0.01876 0.05108 0.03255 -1.02180 D117 -1.08397 0.00178 -0.02730 0.06454 0.03715 -1.04683 D118 1.01145 0.00023 -0.02532 0.04612 0.02074 1.03219 D119 3.10436 0.00067 -0.02382 0.05968 0.03577 3.14013 D120 -0.85835 0.00214 -0.01260 0.03305 0.02055 -0.83781 D121 -2.95678 0.00262 -0.01330 0.04005 0.02686 -2.92992 D122 1.25227 0.00190 -0.01370 0.02524 0.01163 1.26390 D123 1.16070 0.00121 -0.01251 0.00125 -0.01120 1.14950 D124 -0.93774 0.00169 -0.01321 0.00824 -0.00488 -0.94262 D125 -3.01186 0.00098 -0.01361 -0.00657 -0.02012 -3.03198 D126 -3.00997 -0.00338 -0.00042 -0.05499 -0.05557 -3.06554 D127 1.17478 -0.00289 -0.00111 -0.04799 -0.04926 1.12553 D128 -0.89935 -0.00361 -0.00151 -0.06280 -0.06449 -0.96384 D129 0.97239 -0.00171 0.01498 -0.07055 -0.05601 0.91638 D130 3.05917 -0.00255 0.01634 -0.08032 -0.06442 2.99474 D131 -1.13451 -0.00200 0.01585 -0.07050 -0.05509 -1.18960 D132 -1.03545 -0.00001 0.01208 -0.03645 -0.02432 -1.05977 D133 1.05133 -0.00086 0.01344 -0.04622 -0.03274 1.01859 D134 3.14083 -0.00030 0.01295 -0.03640 -0.02340 3.11743 D135 -3.14154 0.00223 0.00257 0.00840 0.01136 -3.13017 D136 -1.05476 0.00138 0.00393 -0.00137 0.00294 -1.05181 D137 1.03475 0.00194 0.00343 0.00845 0.01228 1.04703 D138 0.86248 -0.00223 -0.00546 -0.10450 -0.10993 0.75255 D139 -2.26021 -0.00239 -0.01219 -0.15629 -0.16849 -2.42870 D140 3.00697 -0.00092 -0.01020 -0.08111 -0.09124 2.91573 D141 -0.11572 -0.00108 -0.01693 -0.13290 -0.14980 -0.26552 D142 -1.16126 0.00111 -0.01314 -0.06812 -0.08131 -1.24256 D143 1.99924 0.00095 -0.01988 -0.11991 -0.13986 1.85938 D144 3.09233 0.00000 -0.00059 -0.00410 -0.00468 3.08764 D145 0.96333 -0.00011 -0.00277 -0.00414 -0.00693 0.95640 D146 -1.12611 0.00013 -0.00332 -0.00643 -0.00975 -1.13587 D147 -1.09005 -0.00003 -0.00052 -0.00624 -0.00674 -1.09679 D148 3.06413 -0.00014 -0.00270 -0.00628 -0.00899 3.05515 D149 0.97469 0.00010 -0.00325 -0.00856 -0.01181 0.96288 D150 0.99961 -0.00002 -0.00021 -0.00294 -0.00314 0.99647 D151 -1.12939 -0.00014 -0.00240 -0.00298 -0.00539 -1.13478 D152 3.06435 0.00011 -0.00295 -0.00526 -0.00821 3.05614 D153 3.09318 0.00023 0.00167 0.01739 0.01905 3.11223 D154 -1.05331 -0.00011 -0.00009 0.00323 0.00313 -1.05018 D155 0.97246 -0.00007 -0.00031 0.00558 0.00527 0.97772 D156 -1.06545 0.00046 0.00415 0.02008 0.02425 -1.04120 D157 1.07125 0.00011 0.00240 0.00592 0.00832 1.07958 D158 3.09702 0.00015 0.00218 0.00827 0.01046 3.10748 D159 1.03854 0.00004 0.00513 0.02104 0.02618 1.06471 D160 -3.10795 -0.00030 0.00338 0.00688 0.01025 -3.09770 D161 -1.08218 -0.00026 0.00316 0.00923 0.01239 -1.06980 D162 1.06680 0.00016 -0.00423 0.04496 0.04101 1.10781 D163 3.13608 -0.00001 -0.00478 0.04786 0.04280 -3.10431 D164 -1.03544 0.00015 -0.00589 0.04505 0.03913 -0.99631 D165 -1.02922 0.00017 -0.00258 0.04690 0.04463 -0.98459 D166 1.04006 -0.00000 -0.00313 0.04980 0.04642 1.08648 D167 -3.13146 0.00015 -0.00424 0.04699 0.04276 -3.08871 D168 -3.13355 0.00005 -0.00473 0.03812 0.03367 -3.09989 D169 -1.06427 -0.00012 -0.00528 0.04102 0.03545 -1.02882 D170 1.04739 0.00004 -0.00639 0.03822 0.03179 1.07918 D171 3.13384 -0.00036 -0.00497 -0.03750 -0.04245 3.09139 D172 -0.01942 -0.00026 -0.00250 -0.02155 -0.02404 -0.04346 D173 0.96134 -0.00024 -0.00439 -0.02898 -0.03340 0.92794 D174 -2.19193 -0.00013 -0.00192 -0.01304 -0.01499 -2.20692 D175 -1.00004 -0.00021 -0.00275 -0.02641 -0.02914 -1.02918 D176 2.12988 -0.00011 -0.00027 -0.01046 -0.01073 2.11916 D177 2.76799 -0.00007 0.00522 0.04443 0.04949 2.81748 D178 0.65502 -0.00029 0.00652 0.04116 0.04752 0.70254 D179 -1.32422 -0.00003 0.00888 0.04944 0.05828 -1.26595 D180 -1.41640 0.00012 0.00599 0.04576 0.05169 -1.36471 D181 2.75382 -0.00010 0.00728 0.04249 0.04972 2.80354 D182 0.77458 0.00016 0.00964 0.05077 0.06048 0.83505 D183 0.68502 0.00009 0.00363 0.04553 0.04917 0.73419 D184 -1.42794 -0.00013 0.00493 0.04225 0.04720 -1.38074 D185 2.87600 0.00013 0.00729 0.05053 0.05796 2.93395 D186 -2.13688 0.00036 0.01249 0.09128 0.10387 -2.03301 D187 -0.07419 -0.00001 0.00770 0.07340 0.08113 0.00693 D188 2.00665 0.00013 0.01169 0.08894 0.10058 2.10722 D189 2.04549 0.00054 0.01366 0.09136 0.10506 2.15055 D190 -2.17501 0.00017 0.00887 0.07348 0.08232 -2.09269 D191 -0.09417 0.00032 0.01286 0.08902 0.10177 0.00760 D192 -0.07541 0.00044 0.01390 0.09213 0.10599 0.03058 D193 1.98727 0.00007 0.00911 0.07425 0.08325 2.07052 D194 -2.21508 0.00021 0.01309 0.08979 0.10270 -2.11237 D195 -0.38049 -0.00051 -0.01029 -0.09049 -0.10075 -0.48125 D196 -2.47852 -0.00004 -0.00750 -0.07173 -0.07921 -2.55773 D197 1.70117 -0.00029 -0.01031 -0.08701 -0.09722 1.60394 D198 1.76057 -0.00034 -0.01087 -0.08611 -0.09697 1.66361 D199 -0.33745 0.00013 -0.00809 -0.06735 -0.07542 -0.41287 D200 -2.44095 -0.00012 -0.01089 -0.08264 -0.09343 -2.53439 D201 -2.54466 -0.00046 -0.01322 -0.09535 -0.10866 -2.65332 D202 1.64050 0.00001 -0.01043 -0.07659 -0.08712 1.55339 D203 -0.46300 -0.00024 -0.01324 -0.09188 -0.10513 -0.56813 D204 0.00341 -0.00000 -0.00119 -0.00191 -0.00312 0.00029 D205 -3.14104 -0.00002 -0.00128 -0.00330 -0.00457 3.13757 D206 -3.13752 0.00001 -0.00101 -0.00171 -0.00275 -3.14027 D207 0.00122 -0.00000 -0.00110 -0.00310 -0.00420 -0.00299 D208 0.00725 -0.00007 0.00101 -0.00397 -0.00295 0.00429 D209 -3.13209 -0.00006 0.00108 -0.00286 -0.00179 -3.13388 D210 3.13210 -0.00008 0.00117 0.00005 0.00126 3.13336 D211 -0.00723 -0.00006 0.00124 0.00116 0.00242 -0.00481 Item Value Threshold Converged? Maximum Force 0.015077 0.002500 NO RMS Force 0.002647 0.001667 NO Maximum Displacement 1.308852 0.010000 NO RMS Displacement 0.270890 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H36N7O16P3S)] Deg. of freedom 246 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -13.117664 -0.389490 -3.141234 2 15 0 0.766111 0.468219 3.379350 3 15 0 2.606099 -1.884926 2.922387 4 15 0 5.398035 -3.769075 -2.334114 5 8 0 1.226083 -1.089554 3.257696 6 8 0 -0.812115 0.352531 3.125900 7 8 0 2.818206 -1.528710 1.380598 8 8 0 5.371501 -2.172262 -2.521786 9 8 0 1.416116 1.034519 2.014711 10 8 0 2.043400 -3.395382 2.828395 11 8 0 5.680723 -4.251636 -3.843108 12 8 0 6.835006 -4.004232 -1.635321 13 8 0 -2.549617 -0.594612 -0.360998 14 8 0 6.350930 0.191848 -3.091152 15 8 0 3.629332 0.150130 -0.742662 16 8 0 1.086428 1.167918 4.631913 17 8 0 3.731609 -1.664101 3.849656 18 8 0 4.244040 -4.384774 -1.638638 19 8 0 -4.979614 -1.439549 -0.920052 20 8 0 -9.809443 2.182448 -0.222526 21 7 0 -5.865014 -0.446800 0.916240 22 7 0 -9.885515 -0.055792 -0.655740 23 7 0 4.187612 6.660549 -0.961194 24 7 0 4.098982 2.126302 -1.899604 25 7 0 3.174877 4.135683 -2.387294 26 7 0 5.647967 5.244854 0.162510 27 7 0 5.737853 2.857354 -0.210693 28 6 0 -2.892203 -0.150026 1.978812 29 6 0 -3.366534 -0.967083 0.744424 30 6 0 -11.338310 -0.315750 -2.644320 31 6 0 -1.361548 -0.349209 1.981478 32 6 0 -11.263192 -0.055384 -1.136782 33 6 0 -7.235481 -0.469988 0.408437 34 6 0 4.148910 -1.602458 0.823481 35 6 0 -7.843366 0.934845 0.345852 36 6 0 -3.172098 1.360797 1.839771 37 6 0 -3.441733 -0.732310 3.299179 38 6 0 4.226293 0.689122 -1.905052 39 6 0 4.062957 -1.212258 -0.637488 40 6 0 5.669338 0.146036 -1.862734 41 6 0 5.435274 -1.301772 -1.377146 42 6 0 -4.824794 -0.941043 0.195944 43 6 0 -9.270222 1.085393 -0.205387 44 6 0 4.663466 5.412828 -0.739194 45 6 0 4.751302 3.058910 -1.095996 46 6 0 4.162386 4.283194 -1.422585 47 6 0 3.169596 2.854074 -2.632353 48 6 0 6.114040 4.004840 0.364996 49 1 0 -12.900376 -0.607147 -4.455192 50 1 0 1.177507 1.966947 1.859725 51 1 0 2.015473 -3.802938 3.714402 52 1 0 4.865744 -4.245647 -4.377641 53 1 0 6.816871 -4.819762 -1.101289 54 1 0 -2.988560 -0.992610 -1.136508 55 1 0 6.740763 1.075080 -3.174514 56 1 0 -5.690426 -0.024304 1.817331 57 1 0 -9.385762 -0.935684 -0.644047 58 1 0 4.568602 7.433359 -0.431991 59 1 0 3.442865 6.814226 -1.626730 60 1 0 -3.192112 -2.034051 0.976267 61 1 0 -10.832274 0.490312 -3.182212 62 1 0 -10.853437 -1.265739 -2.892604 63 1 0 -1.109799 -1.412087 2.066518 64 1 0 -0.924116 0.046400 1.064283 65 1 0 -11.842902 -0.810530 -0.590622 66 1 0 -11.668336 0.929677 -0.897785 67 1 0 -7.845714 -1.128921 1.042701 68 1 0 -7.162349 -0.921038 -0.584420 69 1 0 4.810574 -0.928030 1.375168 70 1 0 4.521697 -2.630305 0.894134 71 1 0 -7.866205 1.385901 1.346118 72 1 0 -7.204790 1.587181 -0.261228 73 1 0 -3.220999 -1.803747 3.380836 74 1 0 -2.837889 1.719774 0.861698 75 1 0 -2.636198 1.912470 2.618857 76 1 0 -4.234029 1.609126 1.938370 77 1 0 -2.973858 -0.231597 4.150698 78 1 0 -4.524247 -0.617994 3.406029 79 1 0 3.733340 0.331092 -2.822523 80 1 0 3.352263 -1.871996 -1.150866 81 1 0 6.198892 0.681240 -1.067629 82 1 0 6.249549 -1.639985 -0.730186 83 1 0 2.514968 2.347937 -3.335190 84 1 0 6.911713 3.923748 1.104859 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0592794 0.0170513 0.0165417 808 basis functions, 1584 primitive gaussians, 808 cartesian basis functions 200 alpha electrons 200 beta electrons nuclear repulsion energy 7278.2208065769 Hartrees. NAtoms= 84 NActive= 84 NUniq= 84 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) (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) (A) (A) (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= 9.98D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -3831.24428277 A.U. after 13 cycles Convg = 0.7212D-08 -V/T = 2.0071 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.010640394 RMS 0.001254815 Step number 8 out of a maximum of 457 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 8.34D-01 RLast= 7.98D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00227 0.00230 0.00230 0.00230 0.00231 Eigenvalues --- 0.00256 0.00320 0.00345 0.00781 0.00965 Eigenvalues --- 0.01110 0.01240 0.01337 0.01468 0.01643 Eigenvalues --- 0.01818 0.01846 0.01893 0.02095 0.02163 Eigenvalues --- 0.02173 0.02216 0.02217 0.02229 0.02257 Eigenvalues --- 0.02304 0.02348 0.02367 0.02373 0.02381 Eigenvalues --- 0.02395 0.02475 0.02561 0.02673 0.02889 Eigenvalues --- 0.02893 0.02968 0.03064 0.03165 0.03679 Eigenvalues --- 0.03710 0.04111 0.04332 0.04455 0.04493 Eigenvalues --- 0.04508 0.04685 0.04924 0.05058 0.05083 Eigenvalues --- 0.05155 0.05189 0.05223 0.05252 0.05322 Eigenvalues --- 0.05330 0.05338 0.05354 0.05367 0.05411 Eigenvalues --- 0.05454 0.05465 0.05475 0.05481 0.05497 Eigenvalues --- 0.05511 0.05546 0.05555 0.05572 0.05574 Eigenvalues --- 0.05671 0.05701 0.05717 0.05814 0.05822 Eigenvalues --- 0.05978 0.06393 0.06533 0.07612 0.08474 Eigenvalues --- 0.09431 0.09740 0.09839 0.09940 0.10585 Eigenvalues --- 0.10899 0.11568 0.11652 0.12892 0.12910 Eigenvalues --- 0.13174 0.13491 0.13530 0.13737 0.13771 Eigenvalues --- 0.13803 0.13873 0.14026 0.14264 0.14433 Eigenvalues --- 0.14583 0.14724 0.15379 0.15537 0.15864 Eigenvalues --- 0.15995 0.15998 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16003 0.16006 0.16014 Eigenvalues --- 0.16033 0.16108 0.16386 0.16697 0.16820 Eigenvalues --- 0.17525 0.18580 0.18618 0.20117 0.20407 Eigenvalues --- 0.21297 0.21509 0.21543 0.21620 0.21691 Eigenvalues --- 0.21713 0.21952 0.21987 0.22005 0.22015 Eigenvalues --- 0.22031 0.22043 0.22063 0.22194 0.22475 Eigenvalues --- 0.23432 0.23567 0.24170 0.24786 0.24886 Eigenvalues --- 0.24984 0.24994 0.24998 0.25000 0.25000 Eigenvalues --- 0.25000 0.25002 0.25012 0.25145 0.25153 Eigenvalues --- 0.25458 0.25524 0.25954 0.26120 0.26271 Eigenvalues --- 0.26585 0.26804 0.27110 0.27520 0.28034 Eigenvalues --- 0.28042 0.33860 0.33960 0.34056 0.34127 Eigenvalues --- 0.34198 0.34202 0.34224 0.34241 0.34267 Eigenvalues --- 0.34274 0.34297 0.34325 0.34430 0.34458 Eigenvalues --- 0.34459 0.34487 0.34530 0.34551 0.34573 Eigenvalues --- 0.34636 0.34673 0.34881 0.35764 0.36302 Eigenvalues --- 0.38237 0.38793 0.38986 0.39775 0.39795 Eigenvalues --- 0.40527 0.41724 0.43250 0.44028 0.44295 Eigenvalues --- 0.45676 0.47877 0.48543 0.49487 0.50284 Eigenvalues --- 0.50797 0.51205 0.51336 0.51835 0.52356 Eigenvalues --- 0.52994 0.53528 0.55641 0.55876 0.56657 Eigenvalues --- 0.59420 0.61085 0.61125 0.62200 0.63804 Eigenvalues --- 0.64898 0.68200 0.69614 0.70712 0.76564 Eigenvalues --- 0.76796 0.77046 0.80336 0.89568 0.93200 Eigenvalues --- 0.93629 0.94203 0.95638 0.97747 0.99142 Eigenvalues --- 0.99263 0.99912 1.00522 1.00843 1.01291 Eigenvalues --- 1.027321000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.597 < 0.710 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 0.85509 0.24486 -0.09995 Cosine: 0.961 > 0.840 Length: 1.004 GDIIS step was calculated using 3 of the last 8 vectors. Iteration 1 RMS(Cart)= 0.18175925 RMS(Int)= 0.00454501 Iteration 2 RMS(Cart)= 0.02363279 RMS(Int)= 0.00007424 Iteration 3 RMS(Cart)= 0.00017762 RMS(Int)= 0.00006729 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00006729 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.49393 -0.00064 0.00066 -0.00055 0.00011 3.49404 R2 2.55013 0.00015 -0.00019 0.00034 0.00015 2.55029 R3 3.07801 -0.00081 0.00007 0.01010 0.01016 3.08817 R4 3.02853 -0.00146 0.00032 0.00805 0.00837 3.03690 R5 3.05028 0.00023 0.00002 0.01078 0.01080 3.06108 R6 2.77802 -0.00126 0.00023 0.00002 0.00025 2.77827 R7 3.07596 -0.00139 0.00026 0.00962 0.00987 3.08583 R8 3.01705 -0.00098 0.00015 0.00766 0.00781 3.02487 R9 3.05116 -0.00037 0.00023 0.01003 0.01026 3.06142 R10 2.78718 -0.00147 0.00020 -0.00011 0.00010 2.78727 R11 3.03872 -0.00101 0.00018 0.00762 0.00780 3.04653 R12 3.04113 -0.00050 0.00019 0.00984 0.01003 3.05116 R13 3.05207 -0.00112 0.00020 0.00938 0.00958 3.06164 R14 2.79940 -0.00131 0.00006 0.00089 0.00095 2.80034 R15 2.74109 0.00038 0.00031 0.00718 0.00748 2.74857 R16 2.72972 -0.00057 0.00009 0.00697 0.00706 2.73678 R17 2.72017 -0.00031 0.00019 0.00521 0.00541 2.72558 R18 1.84224 -0.00284 0.00049 0.00152 0.00202 1.84426 R19 1.84371 -0.00292 0.00056 0.00137 0.00193 1.84563 R20 1.84183 -0.00278 0.00058 0.00134 0.00192 1.84375 R21 1.84247 -0.00292 0.00059 0.00106 0.00166 1.84412 R22 2.69115 -0.00111 0.00068 -0.00520 -0.00451 2.68664 R23 1.84429 0.00050 -0.00015 0.00103 0.00088 1.84516 R24 2.65618 0.00005 -0.00015 -0.00075 -0.00090 2.65527 R25 1.83120 0.00036 -0.00014 0.00029 0.00015 1.83135 R26 2.67116 0.00094 -0.00055 0.00350 0.00302 2.67418 R27 2.70910 0.00046 -0.00034 0.00310 0.00275 2.71185 R28 2.32822 0.00081 0.00052 -0.00032 0.00019 2.32841 R29 2.31025 0.00006 0.00009 -0.00034 -0.00025 2.31000 R30 2.76222 -0.00163 0.00048 0.00118 0.00167 2.76389 R31 2.56694 -0.00196 0.00045 0.00061 0.00107 2.56801 R32 1.90942 -0.00082 0.00146 0.00004 0.00150 1.91092 R33 2.75757 -0.00197 0.00060 -0.00026 0.00034 2.75791 R34 2.59361 -0.00210 0.00030 0.00154 0.00184 2.59545 R35 1.91236 -0.00228 0.00062 -0.00005 0.00057 1.91293 R36 2.55814 -0.00190 0.00053 -0.00133 -0.00079 2.55735 R37 1.91082 -0.00250 0.00071 -0.00058 0.00013 1.91094 R38 1.90965 -0.00249 0.00069 -0.00055 0.00015 1.90980 R39 2.72653 -0.00089 0.00002 -0.00169 -0.00167 2.72486 R40 2.63281 -0.00236 0.00038 -0.00191 -0.00152 2.63128 R41 2.62552 -0.00146 0.00044 -0.00099 -0.00054 2.62497 R42 2.62366 -0.00180 0.00050 -0.00094 -0.00044 2.62321 R43 2.46579 0.00150 -0.00081 0.00231 0.00149 2.46728 R44 2.54274 0.00047 -0.00033 0.00089 0.00056 2.54330 R45 2.53242 0.00067 -0.00036 0.00091 0.00055 2.53297 R46 2.53369 0.00021 -0.00028 0.00012 -0.00016 2.53353 R47 2.52804 0.00034 -0.00030 0.00026 -0.00003 2.52801 R48 2.93747 -0.00086 -0.00610 0.01116 0.00506 2.94252 R49 2.91691 0.00434 0.00470 -0.00067 0.00403 2.92094 R50 2.91549 -0.00118 -0.00230 -0.00058 -0.00287 2.91261 R51 2.91802 -0.00200 -0.00185 -0.00142 -0.00327 2.91475 R52 2.94460 -0.00493 -0.00180 0.00056 -0.00124 2.94336 R53 2.08949 -0.00010 0.00002 0.00062 0.00064 2.09013 R54 2.89449 0.00042 -0.00036 0.00142 0.00106 2.89555 R55 2.06589 -0.00006 -0.00003 -0.00011 -0.00013 2.06576 R56 2.06942 -0.00007 0.00003 -0.00015 -0.00012 2.06931 R57 2.07037 -0.00012 -0.00007 -0.00013 -0.00019 2.07017 R58 2.06067 -0.00071 -0.00006 -0.00152 -0.00157 2.05909 R59 2.07406 -0.00032 0.00014 -0.00075 -0.00061 2.07345 R60 2.06284 0.00007 -0.00016 0.00041 0.00024 2.06308 R61 2.89504 0.00043 -0.00034 0.00066 0.00033 2.89537 R62 2.07773 -0.00042 0.00027 -0.00127 -0.00100 2.07672 R63 2.06539 -0.00024 -0.00032 0.00026 -0.00006 2.06534 R64 2.86222 0.00019 -0.00095 0.00131 0.00035 2.86257 R65 2.06751 -0.00019 0.00001 -0.00057 -0.00056 2.06695 R66 2.07046 -0.00015 0.00005 -0.00042 -0.00037 2.07010 R67 2.90456 -0.00182 0.00064 0.00052 0.00116 2.90572 R68 2.07397 -0.00016 -0.00002 -0.00018 -0.00020 2.07377 R69 2.07170 -0.00009 0.00001 -0.00020 -0.00019 2.07151 R70 2.06766 0.00024 0.00027 -0.00022 0.00004 2.06771 R71 2.06880 -0.00103 -0.00011 -0.00209 -0.00220 2.06660 R72 2.06930 0.00064 0.00139 -0.00039 0.00099 2.07030 R73 2.07300 -0.00016 0.00016 -0.00049 -0.00033 2.07267 R74 2.06552 -0.00013 -0.00062 0.00150 0.00087 2.06639 R75 2.06692 0.00188 0.00129 0.00017 0.00146 2.06838 R76 2.91478 -0.00007 0.00025 -0.00155 -0.00125 2.91354 R77 2.08122 -0.00030 0.00008 -0.00075 -0.00066 2.08056 R78 2.95085 -0.00068 0.00034 -0.00314 -0.00288 2.94798 R79 2.07345 -0.00037 0.00020 -0.00146 -0.00127 2.07219 R80 2.91945 -0.00153 0.00052 -0.00800 -0.00751 2.91193 R81 2.06928 0.00024 -0.00001 0.00064 0.00063 2.06991 R82 2.06663 -0.00001 -0.00003 -0.00025 -0.00028 2.06635 R83 2.66858 -0.00044 0.00015 -0.00105 -0.00090 2.66768 R84 2.64045 -0.00001 -0.00008 0.00007 -0.00001 2.64045 R85 2.05163 -0.00185 0.00066 -0.00122 -0.00056 2.05107 R86 2.06167 -0.00197 0.00063 -0.00082 -0.00019 2.06148 A1 1.68420 -0.00038 0.00109 -0.00152 -0.00043 1.68377 A2 1.76935 -0.00032 0.00017 -0.00088 -0.00075 1.76859 A3 1.73014 0.00111 -0.00305 0.00158 -0.00149 1.72865 A4 2.04577 -0.00027 0.00047 -0.00017 0.00029 2.04605 A5 1.86313 0.00073 0.00048 0.00202 0.00243 1.86556 A6 1.96458 0.00010 0.00040 0.00267 0.00304 1.96761 A7 2.05512 -0.00110 0.00131 -0.00476 -0.00347 2.05165 A8 1.77475 -0.00080 -0.00175 -0.00332 -0.00513 1.76962 A9 1.74532 0.00082 -0.00007 -0.00082 -0.00095 1.74437 A10 2.03119 0.00004 -0.00016 0.00418 0.00404 2.03523 A11 1.77094 0.00121 -0.00030 0.00228 0.00192 1.77286 A12 2.06274 -0.00030 0.00048 -0.00104 -0.00054 2.06221 A13 2.02930 -0.00072 0.00153 -0.00159 -0.00005 2.02925 A14 1.76321 0.00134 -0.00126 0.00331 0.00195 1.76517 A15 1.78213 0.00085 -0.00176 0.00252 0.00066 1.78279 A16 2.04279 -0.00111 0.00123 -0.00606 -0.00480 2.03800 A17 1.77803 0.00053 -0.00078 0.00099 0.00008 1.77811 A18 2.04028 -0.00069 0.00136 0.00018 0.00155 2.04183 A19 2.01468 -0.00044 0.00073 0.00030 0.00104 2.01572 A20 2.37768 -0.00422 0.00118 -0.01258 -0.01140 2.36628 A21 2.13260 0.00026 -0.00028 -0.00391 -0.00419 2.12841 A22 2.07538 0.00095 -0.00064 -0.00104 -0.00168 2.07371 A23 2.10248 -0.00135 -0.00015 -0.01017 -0.01031 2.09217 A24 1.95132 0.00018 -0.00173 0.00100 -0.00073 1.95058 A25 1.92612 0.00056 -0.00148 0.00139 -0.00009 1.92603 A26 1.94499 0.00017 -0.00071 -0.00154 -0.00225 1.94275 A27 1.92008 0.00055 -0.00173 0.00197 0.00025 1.92032 A28 1.82569 -0.00091 -0.00207 -0.00078 -0.00285 1.82284 A29 1.87545 -0.00025 0.00046 -0.00085 -0.00040 1.87506 A30 1.87021 -0.00032 -0.00069 0.00469 0.00369 1.87390 A31 2.12704 0.00287 -0.00060 0.00681 0.00620 2.13324 A32 2.06969 -0.00090 0.00143 -0.00349 -0.00207 2.06762 A33 2.08600 -0.00197 -0.00080 -0.00345 -0.00426 2.08174 A34 2.13079 0.00101 -0.00149 0.00422 0.00267 2.13347 A35 2.06041 -0.00035 0.00058 -0.00114 -0.00062 2.05979 A36 2.09182 -0.00065 0.00093 -0.00276 -0.00189 2.08992 A37 2.07849 0.00015 -0.00006 0.00040 0.00033 2.07882 A38 2.10277 -0.00008 -0.00003 -0.00023 -0.00026 2.10250 A39 2.10150 -0.00008 0.00010 -0.00027 -0.00016 2.10133 A40 2.24931 0.00025 -0.00090 0.00443 0.00348 2.25279 A41 2.18806 -0.00045 0.00107 -0.00606 -0.00502 2.18303 A42 1.84083 0.00018 -0.00004 0.00035 0.00028 1.84111 A43 1.81083 -0.00024 -0.00020 -0.00074 -0.00094 1.80988 A44 2.06149 0.00045 -0.00052 0.00069 0.00017 2.06166 A45 1.94133 0.00130 -0.00172 0.00374 0.00204 1.94337 A46 1.80919 0.00274 0.00356 0.02359 0.02709 1.83628 A47 1.96904 -0.00132 -0.00631 -0.00883 -0.01522 1.95382 A48 1.95219 -0.00154 -0.00779 0.00235 -0.00520 1.94699 A49 1.88223 0.00083 0.00632 0.01208 0.01829 1.90052 A50 1.87839 -0.00030 0.01146 -0.02479 -0.01340 1.86499 A51 1.96251 -0.00002 -0.00533 -0.00284 -0.00796 1.95455 A52 1.87956 0.00489 0.00049 0.02018 0.02071 1.90027 A53 1.83304 0.00270 0.00315 -0.00117 0.00222 1.83525 A54 1.90144 -0.00111 0.00642 0.00094 0.00724 1.90869 A55 2.16073 -0.01064 -0.01295 -0.01543 -0.02840 2.13233 A56 1.86771 0.00246 0.00212 0.00324 0.00504 1.87275 A57 1.81065 0.00208 0.00282 -0.00748 -0.00477 1.80588 A58 1.89494 0.00050 -0.00025 0.00062 0.00036 1.89531 A59 1.92052 -0.00023 0.00051 -0.00135 -0.00085 1.91967 A60 1.90771 -0.00029 0.00021 -0.00090 -0.00070 1.90701 A61 1.91370 -0.00012 -0.00019 -0.00063 -0.00081 1.91289 A62 1.92719 0.00010 -0.00022 0.00169 0.00147 1.92866 A63 1.89983 0.00003 -0.00004 0.00057 0.00052 1.90034 A64 1.89078 0.00089 0.00305 -0.00519 -0.00218 1.88860 A65 1.89765 -0.00116 0.00102 -0.01671 -0.01570 1.88195 A66 1.91363 -0.00074 -0.00355 0.00938 0.00580 1.91942 A67 1.93177 0.00007 0.00097 -0.00262 -0.00169 1.93007 A68 1.92786 0.00123 -0.00028 0.01115 0.01083 1.93869 A69 1.90188 -0.00033 -0.00125 0.00363 0.00238 1.90426 A70 1.95056 -0.00021 0.00007 0.00213 0.00220 1.95276 A71 1.91180 -0.00020 0.00106 -0.00353 -0.00249 1.90931 A72 1.85300 0.00054 -0.00146 0.00417 0.00271 1.85571 A73 1.92507 0.00023 -0.00023 0.00063 0.00039 1.92547 A74 1.92909 -0.00035 0.00092 -0.00456 -0.00363 1.92546 A75 1.89219 0.00001 -0.00037 0.00123 0.00085 1.89304 A76 1.95161 -0.00029 0.00027 0.00091 0.00117 1.95277 A77 1.90654 -0.00019 0.00060 -0.00329 -0.00271 1.90383 A78 1.83320 0.00052 -0.00160 0.00460 0.00300 1.83620 A79 1.93147 0.00017 0.00011 -0.00052 -0.00043 1.93105 A80 1.94752 -0.00021 0.00066 -0.00202 -0.00135 1.94616 A81 1.89004 0.00002 -0.00008 0.00048 0.00039 1.89043 A82 1.88240 -0.00035 -0.00007 -0.00411 -0.00418 1.87822 A83 1.90834 0.00021 -0.00074 0.00094 0.00021 1.90855 A84 1.91396 -0.00009 0.00110 -0.00221 -0.00111 1.91285 A85 1.94110 -0.00022 0.00051 -0.00100 -0.00050 1.94060 A86 1.89990 0.00039 -0.00098 0.00454 0.00355 1.90345 A87 1.91772 0.00005 0.00021 0.00169 0.00190 1.91961 A88 2.06329 -0.00039 0.00047 -0.00282 -0.00236 2.06093 A89 1.92612 0.00016 0.00018 0.00040 0.00057 1.92669 A90 1.91468 -0.00012 -0.00012 0.00069 0.00056 1.91523 A91 1.84138 0.00001 0.00041 -0.00360 -0.00319 1.83819 A92 1.85861 0.00030 -0.00061 0.00398 0.00336 1.86196 A93 1.84654 0.00010 -0.00040 0.00183 0.00143 1.84797 A94 1.92456 -0.00022 0.00032 -0.00326 -0.00297 1.92159 A95 1.91828 0.00053 -0.00062 0.00548 0.00487 1.92315 A96 1.97132 -0.00132 -0.00218 -0.00666 -0.00886 1.96245 A97 1.89789 0.00006 0.00128 0.00068 0.00197 1.89986 A98 1.87790 0.00056 0.00141 -0.00343 -0.00209 1.87582 A99 1.87167 0.00044 -0.00007 0.00751 0.00747 1.87914 A100 1.93944 -0.00047 0.00053 -0.00344 -0.00292 1.93652 A101 1.91885 -0.00009 0.00036 -0.00402 -0.00366 1.91519 A102 1.97832 -0.00096 -0.00425 0.01026 0.00602 1.98434 A103 1.87896 0.00055 0.00129 0.00055 0.00183 1.88079 A104 1.86916 0.00075 0.00165 -0.00115 0.00050 1.86967 A105 1.87514 0.00034 0.00069 -0.00249 -0.00179 1.87335 A106 1.91713 0.00016 0.00009 -0.00058 -0.00045 1.91668 A107 1.81140 -0.00014 0.00071 -0.00328 -0.00267 1.80873 A108 1.95203 -0.00028 0.00063 -0.00239 -0.00174 1.95029 A109 2.01880 -0.00015 -0.00069 -0.00040 -0.00101 2.01779 A110 1.86238 0.00018 -0.00056 0.00209 0.00151 1.86389 A111 1.90408 0.00021 -0.00011 0.00431 0.00417 1.90825 A112 1.91002 0.00030 -0.00028 0.00135 0.00117 1.91119 A113 1.86038 -0.00019 -0.00026 0.00151 0.00099 1.86137 A114 1.91896 -0.00010 0.00077 -0.00318 -0.00235 1.91661 A115 1.97388 -0.00008 -0.00022 0.00297 0.00286 1.97674 A116 1.91046 -0.00050 0.00018 -0.00552 -0.00540 1.90506 A117 1.88929 0.00057 -0.00018 0.00291 0.00278 1.89207 A118 2.00228 -0.00013 -0.00051 0.00491 0.00448 2.00676 A119 1.95920 0.00023 -0.00085 0.00435 0.00362 1.96282 A120 1.96508 -0.00031 0.00123 -0.00386 -0.00267 1.96241 A121 1.76894 0.00016 0.00015 -0.00222 -0.00234 1.76660 A122 1.87577 0.00015 0.00007 -0.00284 -0.00275 1.87302 A123 1.87873 -0.00005 -0.00013 -0.00055 -0.00066 1.87806 A124 1.95238 -0.00091 0.00113 -0.01141 -0.01021 1.94217 A125 1.90022 0.00012 -0.00073 -0.00167 -0.00232 1.89790 A126 1.89271 0.00032 -0.00013 0.00338 0.00322 1.89593 A127 1.80114 0.00069 0.00054 -0.00147 -0.00136 1.79978 A128 1.97345 0.00010 -0.00080 0.00782 0.00711 1.98056 A129 1.94224 -0.00032 0.00007 0.00278 0.00296 1.94520 A130 2.13094 0.00490 0.00617 0.00213 0.00808 2.13903 A131 2.01493 0.00431 0.00330 0.00381 0.00689 2.02182 A132 2.13660 -0.00920 -0.00922 -0.00484 -0.01428 2.12232 A133 2.14576 -0.00045 0.00041 -0.00180 -0.00140 2.14435 A134 2.09714 0.00006 0.00066 -0.00070 -0.00006 2.09708 A135 2.04027 0.00039 -0.00104 0.00255 0.00148 2.04175 A136 2.07391 0.00020 -0.00015 0.00064 0.00049 2.07440 A137 2.13319 -0.00005 0.00007 -0.00020 -0.00013 2.13306 A138 2.07609 -0.00015 0.00008 -0.00044 -0.00036 2.07572 A139 2.24560 0.00033 -0.00100 0.00292 0.00189 2.24748 A140 1.82798 0.00063 -0.00037 0.00041 0.00003 1.82801 A141 2.20953 -0.00097 0.00136 -0.00347 -0.00213 2.20739 A142 2.30991 -0.00040 0.00034 -0.00239 -0.00204 2.30787 A143 1.94884 -0.00029 0.00032 0.00017 0.00049 1.94932 A144 2.02443 0.00069 -0.00066 0.00222 0.00155 2.02598 A145 1.99625 -0.00029 0.00027 -0.00028 -0.00002 1.99623 A146 2.09505 0.00071 -0.00087 0.00275 0.00187 2.09692 A147 2.19188 -0.00042 0.00059 -0.00244 -0.00187 2.19001 A148 2.25347 -0.00132 0.00147 -0.00278 -0.00130 2.25217 A149 2.01035 0.00074 -0.00088 0.00216 0.00128 2.01162 A150 2.01937 0.00058 -0.00059 0.00062 0.00003 2.01939 D1 3.13334 -0.00010 0.00114 -0.01089 -0.00975 3.12359 D2 1.03884 -0.00013 0.00121 -0.00970 -0.00848 1.03036 D3 -1.04656 0.00015 0.00085 -0.00901 -0.00816 -1.05472 D4 2.74156 -0.00053 0.00127 -0.02194 -0.02064 2.72091 D5 0.83438 -0.00151 0.00171 -0.02428 -0.02261 0.81177 D6 -1.39617 -0.00080 0.00211 -0.01933 -0.01721 -1.41338 D7 -0.89385 -0.00057 0.00125 0.00215 0.00341 -0.89044 D8 0.90859 0.00072 -0.00189 0.00411 0.00220 0.91079 D9 -3.09413 -0.00008 0.00040 0.00147 0.00188 -3.09225 D10 3.05234 0.00190 -0.00397 0.05013 0.04618 3.09852 D11 1.22163 0.00167 -0.00308 0.05002 0.04692 1.26855 D12 -1.00660 0.00176 -0.00495 0.04827 0.04330 -0.96330 D13 -1.19280 -0.00108 0.00420 -0.04937 -0.04512 -1.23792 D14 -3.00866 -0.00238 0.00514 -0.05078 -0.04569 -3.05435 D15 1.07376 -0.00210 0.00334 -0.05060 -0.04727 1.02649 D16 2.73547 -0.00083 0.00036 -0.00731 -0.00699 2.72848 D17 -1.75214 0.00014 -0.00042 -0.00843 -0.00881 -1.76095 D18 0.48879 0.00001 0.00170 -0.00932 -0.00762 0.48117 D19 -1.49748 -0.00080 0.00053 -0.02067 -0.02008 -1.51756 D20 2.96674 -0.00045 0.00265 -0.01752 -0.01491 2.95183 D21 0.70456 -0.00056 0.00121 -0.01694 -0.01574 0.68882 D22 -2.90375 -0.00209 0.00458 -0.04109 -0.03660 -2.94035 D23 -1.07388 -0.00094 0.00261 -0.03850 -0.03581 -1.10969 D24 1.14374 -0.00155 0.00299 -0.04005 -0.03706 1.10668 D25 -1.40164 0.00022 -0.00035 -0.01051 -0.01078 -1.41242 D26 3.04841 -0.00117 0.00235 -0.01431 -0.01203 3.03638 D27 0.83568 -0.00059 0.00118 -0.01560 -0.01443 0.82124 D28 2.67972 -0.00094 0.00101 -0.00263 -0.00169 2.67803 D29 -1.78519 0.00086 -0.00131 0.00183 0.00058 -1.78461 D30 0.44408 0.00011 0.00027 0.00300 0.00328 0.44736 D31 -3.04946 -0.00057 0.00137 -0.00743 -0.00605 -3.05551 D32 1.13331 -0.00050 -0.00226 0.00851 0.00620 1.13952 D33 -0.94436 0.00103 0.00071 0.00857 0.00932 -0.93504 D34 -3.13739 0.00035 -0.00108 0.00868 0.00760 -3.12979 D35 -1.02442 -0.00001 -0.00096 0.00555 0.00460 -1.01982 D36 1.07930 0.00013 -0.00048 0.00685 0.00637 1.08567 D37 -1.35326 -0.00061 0.00605 -0.06212 -0.05620 -1.40945 D38 2.95070 -0.00101 0.00530 -0.05314 -0.04771 2.90299 D39 0.83495 -0.00089 0.00571 -0.05756 -0.05185 0.78310 D40 -2.95533 0.00465 0.00525 0.04616 0.05139 -2.90394 D41 -0.62275 -0.00345 -0.00835 0.03972 0.03142 -0.59133 D42 1.30795 -0.00029 -0.00095 0.03106 0.03007 1.33802 D43 1.48719 0.00017 -0.00270 0.03971 0.03712 1.52430 D44 -2.78895 0.00045 -0.00343 0.04317 0.03965 -2.74930 D45 -0.66550 0.00032 -0.00334 0.04284 0.03949 -0.62601 D46 -2.90108 0.00057 -0.00156 0.01940 0.01790 -2.88318 D47 -0.73262 0.00039 -0.00191 0.01663 0.01485 -0.71777 D48 1.31759 0.00042 -0.00131 0.01867 0.01739 1.33498 D49 2.59405 -0.00022 0.00448 -0.03709 -0.03260 2.56145 D50 0.45380 -0.00018 0.00507 -0.04238 -0.03735 0.41645 D51 -1.59020 -0.00070 0.00502 -0.04502 -0.03997 -1.63017 D52 -2.13202 0.00012 -0.00045 0.00828 0.00783 -2.12418 D53 2.00718 0.00023 -0.00115 0.01064 0.00949 2.01666 D54 -0.01690 0.00003 -0.00048 0.00924 0.00875 -0.00815 D55 0.97678 0.00008 -0.00018 0.00374 0.00357 0.98035 D56 -1.16721 0.00020 -0.00088 0.00610 0.00522 -1.16199 D57 3.09190 -0.00001 -0.00021 0.00469 0.00448 3.09638 D58 -0.00503 0.00014 0.00270 0.03271 0.03537 0.03034 D59 -3.10436 -0.00048 -0.00143 -0.00007 -0.00146 -3.10582 D60 -3.11353 0.00015 0.00236 0.03730 0.03963 -3.07391 D61 0.07033 -0.00046 -0.00177 0.00452 0.00280 0.07312 D62 1.94737 -0.00060 0.00298 -0.03157 -0.02860 1.91876 D63 -2.19697 -0.00059 0.00343 -0.03179 -0.02836 -2.22534 D64 -0.15729 -0.00039 0.00271 -0.02987 -0.02715 -0.18445 D65 -1.21365 -0.00013 0.00027 -0.01237 -0.01210 -1.22575 D66 0.92519 -0.00012 0.00072 -0.01259 -0.01186 0.91333 D67 2.96487 0.00008 0.00000 -0.01067 -0.01065 2.95422 D68 -0.04987 0.00063 -0.00607 0.00734 0.00127 -0.04860 D69 3.08477 0.00095 -0.00511 0.01587 0.01075 3.09552 D70 3.11149 0.00015 -0.00332 -0.01221 -0.01552 3.09596 D71 -0.03705 0.00047 -0.00236 -0.00369 -0.00604 -0.04309 D72 -0.02173 0.00002 -0.00013 -0.00194 -0.00207 -0.02380 D73 3.12089 0.00003 -0.00006 -0.00132 -0.00138 3.11951 D74 -3.13192 0.00008 -0.00042 0.00172 0.00130 -3.13062 D75 0.01070 0.00010 -0.00035 0.00234 0.00199 0.01269 D76 1.24497 0.00019 -0.00022 0.03059 0.03035 1.27533 D77 -0.79764 0.00036 -0.00075 0.03549 0.03476 -0.76288 D78 -2.91905 0.00005 0.00027 0.02864 0.02892 -2.89013 D79 -1.77355 0.00037 -0.00128 0.04632 0.04501 -1.72854 D80 2.46702 0.00053 -0.00180 0.05121 0.04942 2.51644 D81 0.34561 0.00023 -0.00079 0.04437 0.04357 0.38919 D82 0.10884 0.00025 -0.00169 0.01716 0.01553 0.12437 D83 -3.04564 -0.00007 -0.00218 0.00545 0.00333 -3.04231 D84 -3.13681 0.00007 -0.00071 0.00342 0.00273 -3.13408 D85 -0.00810 -0.00025 -0.00119 -0.00828 -0.00947 -0.01757 D86 3.05244 0.00014 0.00170 -0.00285 -0.00109 3.05135 D87 -0.08595 -0.00014 0.00146 -0.01285 -0.01136 -0.09731 D88 0.01017 0.00026 0.00094 0.00947 0.01041 0.02058 D89 -3.12822 -0.00001 0.00070 -0.00052 0.00014 -3.12808 D90 3.13906 -0.00004 -0.00043 -0.00085 -0.00127 3.13778 D91 0.00163 -0.00002 -0.00058 0.00030 -0.00028 0.00135 D92 -0.00731 -0.00015 -0.00023 -0.00607 -0.00630 -0.01361 D93 3.13088 0.00015 0.00002 0.00458 0.00461 3.13549 D94 -3.13449 0.00003 -0.00016 0.00232 0.00216 -3.13233 D95 0.00611 0.00001 -0.00023 0.00172 0.00150 0.00760 D96 -0.00218 -0.00002 0.00033 -0.00155 -0.00121 -0.00339 D97 3.14060 -0.00012 -0.00065 -0.00239 -0.00304 3.13757 D98 3.13433 -0.00027 -0.00102 -0.00883 -0.00987 3.12446 D99 0.00825 0.00010 -0.00042 0.00523 0.00478 0.01303 D100 -0.00478 -0.00004 -0.00001 -0.00179 -0.00180 -0.00658 D101 3.13562 0.00006 0.00097 -0.00094 0.00004 3.13565 D102 -0.85785 -0.00200 -0.01821 -0.02593 -0.04417 -0.90202 D103 -3.00027 -0.00219 -0.01292 -0.03194 -0.04473 -3.04500 D104 1.18414 0.00044 -0.00933 -0.01296 -0.02217 1.16197 D105 1.17340 -0.00003 -0.01176 -0.00192 -0.01386 1.15954 D106 -0.96902 -0.00022 -0.00647 -0.00793 -0.01442 -0.98344 D107 -3.06779 0.00241 -0.00289 0.01105 0.00814 -3.05965 D108 -2.87664 -0.00248 -0.02991 -0.01121 -0.04123 -2.91787 D109 1.26413 -0.00267 -0.02462 -0.01722 -0.04179 1.22234 D110 -0.83464 -0.00004 -0.02103 0.00177 -0.01923 -0.85387 D111 -3.11726 0.00107 -0.02282 0.22044 0.19788 -2.91938 D112 -1.03825 0.00024 -0.01905 0.19529 0.17648 -0.86177 D113 1.06969 0.00068 -0.02018 0.20551 0.18557 1.25527 D114 1.07443 0.00080 -0.02050 0.21293 0.19221 1.26664 D115 -3.12974 -0.00002 -0.01673 0.18778 0.17081 -2.95893 D116 -1.02180 0.00042 -0.01786 0.19799 0.17990 -0.84190 D117 -1.04683 0.00053 -0.02451 0.22364 0.19912 -0.84771 D118 1.03219 -0.00030 -0.02074 0.19849 0.17772 1.20991 D119 3.14013 0.00014 -0.02187 0.20870 0.18681 -2.95624 D120 -0.83781 -0.00199 -0.01180 -0.05387 -0.06560 -0.90340 D121 -2.92992 -0.00226 -0.01321 -0.05613 -0.06925 -2.99917 D122 1.26390 -0.00232 -0.01128 -0.06508 -0.07624 1.18766 D123 1.14950 0.00112 -0.00714 -0.02278 -0.02999 1.11951 D124 -0.94262 0.00084 -0.00854 -0.02504 -0.03364 -0.97626 D125 -3.03198 0.00079 -0.00662 -0.03398 -0.04064 -3.07262 D126 -3.06554 0.00127 0.00776 -0.04723 -0.03952 -3.10507 D127 1.12553 0.00100 0.00636 -0.04949 -0.04317 1.08235 D128 -0.96384 0.00094 0.00829 -0.05844 -0.05017 -1.01400 D129 0.91638 0.00168 0.01861 -0.04547 -0.02670 0.88968 D130 2.99474 0.00200 0.02078 -0.04955 -0.02860 2.96614 D131 -1.18960 0.00172 0.01908 -0.04870 -0.02946 -1.21907 D132 -1.05977 -0.00063 0.01199 -0.06069 -0.04869 -1.10846 D133 1.01859 -0.00030 0.01416 -0.06477 -0.05059 0.96800 D134 3.11743 -0.00059 0.01246 -0.06392 -0.05145 3.06598 D135 -3.13017 -0.00145 0.00016 -0.05793 -0.05795 3.09506 D136 -1.05181 -0.00112 0.00233 -0.06200 -0.05985 -1.11167 D137 1.04703 -0.00141 0.00063 -0.06116 -0.06072 0.98631 D138 0.75255 -0.00176 0.01211 -0.11011 -0.09807 0.65448 D139 -2.42870 -0.00114 0.01588 -0.07938 -0.06351 -2.49220 D140 2.91573 -0.00034 0.00608 -0.09433 -0.08836 2.82737 D141 -0.26552 0.00028 0.00985 -0.06360 -0.05380 -0.31932 D142 -1.24256 -0.00243 0.00258 -0.10766 -0.10501 -1.34757 D143 1.85938 -0.00181 0.00635 -0.07693 -0.07045 1.78893 D144 3.08764 -0.00015 0.00027 0.00140 0.00167 3.08931 D145 0.95640 0.00009 -0.00094 0.00400 0.00306 0.95946 D146 -1.13587 0.00016 -0.00091 0.00500 0.00408 -1.13179 D147 -1.09679 -0.00019 0.00061 -0.00025 0.00037 -1.09642 D148 3.05515 0.00004 -0.00059 0.00236 0.00177 3.05691 D149 0.96288 0.00011 -0.00057 0.00335 0.00278 0.96566 D150 0.99647 -0.00016 0.00031 0.00111 0.00142 0.99788 D151 -1.13478 0.00007 -0.00090 0.00371 0.00281 -1.13197 D152 3.05614 0.00014 -0.00087 0.00471 0.00383 3.05997 D153 3.11223 0.00028 -0.00159 0.01643 0.01483 3.12707 D154 -1.05018 0.00013 -0.00051 0.00969 0.00917 -1.04101 D155 0.97772 0.00027 -0.00098 0.01255 0.01157 0.98929 D156 -1.04120 -0.00004 -0.00060 0.01247 0.01188 -1.02933 D157 1.07958 -0.00019 0.00048 0.00573 0.00621 1.08579 D158 3.10748 -0.00006 0.00001 0.00860 0.00861 3.11608 D159 1.06471 -0.00004 -0.00020 0.01137 0.01118 1.07589 D160 -3.09770 -0.00019 0.00088 0.00463 0.00551 -3.09219 D161 -1.06980 -0.00006 0.00042 0.00749 0.00791 -1.06189 D162 1.10781 -0.00007 -0.00890 0.00491 -0.00390 1.10391 D163 -3.10431 -0.00015 -0.00955 0.00961 -0.00003 -3.10434 D164 -0.99631 0.00017 -0.00979 0.01139 0.00158 -0.99472 D165 -0.98459 0.00002 -0.00827 0.00695 -0.00123 -0.98581 D166 1.08648 -0.00006 -0.00892 0.01165 0.00265 1.08912 D167 -3.08871 0.00026 -0.00916 0.01343 0.00426 -3.08445 D168 -3.09989 -0.00016 -0.00819 0.00247 -0.00563 -3.10552 D169 -1.02882 -0.00024 -0.00884 0.00717 -0.00176 -1.03058 D170 1.07918 0.00008 -0.00908 0.00895 -0.00014 1.07904 D171 3.09139 -0.00003 0.00267 -0.01941 -0.01674 3.07465 D172 -0.04346 -0.00033 0.00173 -0.02768 -0.02594 -0.06940 D173 0.92794 0.00003 0.00176 -0.01498 -0.01322 0.91472 D174 -2.20692 -0.00028 0.00083 -0.02325 -0.02242 -2.22934 D175 -1.02918 -0.00021 0.00230 -0.01715 -0.01485 -1.04403 D176 2.11916 -0.00052 0.00136 -0.02542 -0.02405 2.09510 D177 2.81748 0.00009 -0.00351 0.02409 0.02053 2.83801 D178 0.70254 -0.00023 -0.00232 0.01775 0.01537 0.71791 D179 -1.26595 -0.00029 -0.00222 0.02029 0.01804 -1.24790 D180 -1.36471 0.00010 -0.00330 0.02084 0.01754 -1.34717 D181 2.80354 -0.00022 -0.00211 0.01450 0.01238 2.81592 D182 0.83505 -0.00028 -0.00201 0.01704 0.01505 0.85011 D183 0.73419 0.00039 -0.00458 0.02656 0.02199 0.75619 D184 -1.38074 0.00007 -0.00339 0.02022 0.01683 -1.36391 D185 2.93395 0.00001 -0.00329 0.02276 0.01951 2.95346 D186 -2.03301 -0.00014 -0.00630 0.05973 0.05346 -1.97955 D187 0.00693 -0.00004 -0.00636 0.05161 0.04528 0.05221 D188 2.10722 0.00006 -0.00639 0.05811 0.05172 2.15895 D189 2.15055 -0.00035 -0.00565 0.05528 0.04963 2.20019 D190 -2.09269 -0.00024 -0.00571 0.04717 0.04146 -2.05123 D191 0.00760 -0.00014 -0.00574 0.05367 0.04790 0.05550 D192 0.03058 -0.00006 -0.00563 0.05831 0.05266 0.08324 D193 2.07052 0.00004 -0.00568 0.05019 0.04449 2.11501 D194 -2.11237 0.00014 -0.00571 0.05669 0.05093 -2.06145 D195 -0.48125 -0.00070 0.00739 -0.06310 -0.05570 -0.53695 D196 -2.55773 -0.00006 0.00622 -0.04844 -0.04222 -2.59995 D197 1.60394 -0.00042 0.00687 -0.05829 -0.05140 1.55254 D198 1.66361 -0.00064 0.00644 -0.05643 -0.04998 1.61363 D199 -0.41287 0.00000 0.00527 -0.04177 -0.03649 -0.44937 D200 -2.53439 -0.00036 0.00591 -0.05162 -0.04568 -2.58006 D201 -2.65332 -0.00042 0.00649 -0.06071 -0.05425 -2.70756 D202 1.55339 0.00022 0.00532 -0.04605 -0.04076 1.51262 D203 -0.56813 -0.00014 0.00596 -0.05590 -0.04995 -0.61807 D204 0.00029 0.00005 -0.00038 0.00180 0.00141 0.00169 D205 3.13757 0.00003 -0.00023 0.00060 0.00038 3.13795 D206 -3.14027 0.00006 -0.00031 0.00242 0.00209 -3.13818 D207 -0.00299 0.00005 -0.00016 0.00123 0.00106 -0.00192 D208 0.00429 0.00018 0.00113 0.00523 0.00637 0.01066 D209 -3.13388 0.00019 0.00102 0.00619 0.00719 -3.12668 D210 3.13336 -0.00012 0.00063 -0.00609 -0.00542 3.12793 D211 -0.00481 -0.00010 0.00052 -0.00514 -0.00460 -0.00941 Item Value Threshold Converged? Maximum Force 0.010640 0.002500 NO RMS Force 0.001255 0.001667 YES Maximum Displacement 0.913191 0.010000 NO RMS Displacement 0.179974 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H36N7O16P3S)] Deg. of freedom 246 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -13.274796 -0.752733 -2.813802 2 15 0 0.724995 0.829157 3.298567 3 15 0 2.528910 -1.591270 3.108025 4 15 0 5.416409 -4.000086 -1.972302 5 8 0 1.145392 -0.749903 3.319002 6 8 0 -0.840442 0.734676 2.947679 7 8 0 2.773437 -1.408770 1.536684 8 8 0 5.364123 -2.416716 -2.271036 9 8 0 1.485455 1.277577 1.940428 10 8 0 1.949877 -3.102870 3.173550 11 8 0 5.614573 -4.592009 -3.461363 12 8 0 6.898222 -4.179370 -1.342237 13 8 0 -2.564440 -0.855847 -0.467365 14 8 0 6.467444 -0.115643 -2.941143 15 8 0 3.630297 0.035787 -0.732388 16 8 0 0.988375 1.611222 4.515320 17 8 0 3.639627 -1.277340 4.026322 18 8 0 4.308154 -4.564181 -1.166368 19 8 0 -5.029641 -1.623360 -0.805531 20 8 0 -9.773225 2.184265 -0.561481 21 7 0 -5.828054 -0.303567 0.864104 22 7 0 -9.914120 -0.092285 -0.572989 23 7 0 4.276259 6.501609 -1.503448 24 7 0 4.169041 1.903433 -2.031221 25 7 0 3.255081 3.866056 -2.697565 26 7 0 5.724565 5.186825 -0.248710 27 7 0 5.802630 2.775472 -0.404809 28 6 0 -2.854932 0.187458 1.701850 29 6 0 -3.356941 -0.904657 0.711960 30 6 0 -11.471263 -0.636042 -2.423519 31 6 0 -1.330887 -0.041778 1.819804 32 6 0 -11.314420 -0.143977 -0.980919 33 6 0 -7.222981 -0.377279 0.430620 34 6 0 4.119237 -1.544768 1.019263 35 6 0 -7.798249 1.008224 0.119214 36 6 0 -3.105497 1.610388 1.165138 37 6 0 -3.447463 -0.010478 3.112095 38 6 0 4.282356 0.471035 -1.910490 39 6 0 4.061518 -1.308700 -0.475922 40 6 0 5.716393 -0.073245 -1.754357 41 6 0 5.443451 -1.476806 -1.179917 42 6 0 -4.830654 -0.955089 0.210340 43 6 0 -9.253721 1.094598 -0.369129 44 6 0 4.743842 5.277333 -1.165943 45 6 0 4.817734 2.899424 -1.305951 46 6 0 4.238959 4.092999 -1.744976 47 6 0 3.242663 2.566797 -2.825769 48 6 0 6.184190 3.967840 0.066662 49 1 0 -13.127837 -1.165301 -4.090315 50 1 0 1.319870 2.215098 1.725733 51 1 0 1.914761 -3.413371 4.098880 52 1 0 4.766060 -4.637021 -3.940875 53 1 0 6.918075 -4.954938 -0.750277 54 1 0 -3.059002 -1.393180 -1.115497 55 1 0 6.896158 0.747323 -3.044410 56 1 0 -5.600452 0.278746 1.658876 57 1 0 -9.425849 -0.968510 -0.436852 58 1 0 4.658615 7.317793 -1.044944 59 1 0 3.533798 6.597261 -2.182390 60 1 0 -3.219256 -1.884648 1.205932 61 1 0 -10.986053 0.067042 -3.105595 62 1 0 -11.010888 -1.622188 -2.544599 63 1 0 -1.114411 -1.096924 2.019548 64 1 0 -0.817278 0.261245 0.907846 65 1 0 -11.870295 -0.794314 -0.293927 66 1 0 -11.700283 0.872592 -0.883020 67 1 0 -7.815484 -0.876515 1.209981 68 1 0 -7.214230 -1.016055 -0.456161 69 1 0 4.771405 -0.816347 1.509612 70 1 0 4.484286 -2.560351 1.207242 71 1 0 -7.752106 1.650025 1.008163 72 1 0 -7.181634 1.502886 -0.640224 73 1 0 -3.301137 -1.040995 3.457944 74 1 0 -2.706152 1.705424 0.150876 75 1 0 -2.616601 2.347752 1.807973 76 1 0 -4.171416 1.860071 1.123783 77 1 0 -2.944555 0.653670 3.820407 78 1 0 -4.519802 0.200444 3.172220 79 1 0 3.824602 0.038497 -2.813562 80 1 0 3.355611 -2.017505 -0.925055 81 1 0 6.205271 0.515995 -0.971041 82 1 0 6.241476 -1.793983 -0.502994 83 1 0 2.590231 2.005224 -3.486845 84 1 0 6.980876 3.949144 0.811630 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0606109 0.0169995 0.0163921 808 basis functions, 1584 primitive gaussians, 808 cartesian basis functions 200 alpha electrons 200 beta electrons nuclear repulsion energy 7279.7679039217 Hartrees. NAtoms= 84 NActive= 84 NUniq= 84 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) (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) (A) (A) (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= 9.98D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -3831.24591041 A.U. after 14 cycles Convg = 0.7111D-08 -V/T = 2.0071 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.004914096 RMS 0.001173117 Step number 9 out of a maximum of 457 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 7.06D-01 RLast= 7.19D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00224 0.00230 0.00230 0.00231 0.00238 Eigenvalues --- 0.00302 0.00345 0.00391 0.00736 0.00940 Eigenvalues --- 0.01060 0.01225 0.01331 0.01444 0.01575 Eigenvalues --- 0.01822 0.01851 0.01893 0.02095 0.02157 Eigenvalues --- 0.02173 0.02208 0.02216 0.02221 0.02258 Eigenvalues --- 0.02304 0.02355 0.02362 0.02368 0.02381 Eigenvalues --- 0.02398 0.02475 0.02569 0.02672 0.02887 Eigenvalues --- 0.02894 0.02959 0.03048 0.03183 0.03654 Eigenvalues --- 0.03724 0.04051 0.04330 0.04392 0.04489 Eigenvalues --- 0.04506 0.04565 0.04904 0.05044 0.05056 Eigenvalues --- 0.05158 0.05209 0.05225 0.05252 0.05303 Eigenvalues --- 0.05335 0.05358 0.05365 0.05375 0.05447 Eigenvalues --- 0.05462 0.05472 0.05481 0.05493 0.05510 Eigenvalues --- 0.05520 0.05544 0.05554 0.05595 0.05611 Eigenvalues --- 0.05654 0.05664 0.05713 0.05802 0.05848 Eigenvalues --- 0.06427 0.06581 0.06666 0.07609 0.08482 Eigenvalues --- 0.09595 0.09745 0.09840 0.09904 0.10563 Eigenvalues --- 0.10905 0.11556 0.11647 0.12901 0.12913 Eigenvalues --- 0.13122 0.13480 0.13531 0.13731 0.13750 Eigenvalues --- 0.13796 0.13869 0.14055 0.14247 0.14397 Eigenvalues --- 0.14728 0.14912 0.15529 0.15579 0.15760 Eigenvalues --- 0.15988 0.15994 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16005 0.16006 0.16026 Eigenvalues --- 0.16058 0.16108 0.16387 0.16670 0.16823 Eigenvalues --- 0.17395 0.18549 0.18603 0.20132 0.21193 Eigenvalues --- 0.21295 0.21492 0.21578 0.21604 0.21685 Eigenvalues --- 0.21798 0.21971 0.21987 0.22009 0.22014 Eigenvalues --- 0.22020 0.22043 0.22138 0.22307 0.23012 Eigenvalues --- 0.23372 0.23564 0.24191 0.24632 0.24828 Eigenvalues --- 0.24887 0.24990 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25008 0.25017 0.25054 0.25355 Eigenvalues --- 0.25461 0.25876 0.26010 0.26151 0.26464 Eigenvalues --- 0.26776 0.27063 0.27123 0.27483 0.28027 Eigenvalues --- 0.28040 0.33860 0.33959 0.34055 0.34126 Eigenvalues --- 0.34200 0.34219 0.34224 0.34251 0.34267 Eigenvalues --- 0.34276 0.34297 0.34320 0.34430 0.34456 Eigenvalues --- 0.34486 0.34498 0.34538 0.34553 0.34572 Eigenvalues --- 0.34648 0.34677 0.34788 0.35626 0.36310 Eigenvalues --- 0.38229 0.38710 0.39020 0.39768 0.39793 Eigenvalues --- 0.40372 0.41600 0.42179 0.43257 0.44057 Eigenvalues --- 0.44465 0.47722 0.48163 0.49380 0.50232 Eigenvalues --- 0.50791 0.51224 0.51328 0.51780 0.52581 Eigenvalues --- 0.53034 0.53574 0.55640 0.55934 0.56522 Eigenvalues --- 0.59486 0.61084 0.61124 0.61818 0.63958 Eigenvalues --- 0.64800 0.68503 0.69676 0.70676 0.76563 Eigenvalues --- 0.76793 0.77046 0.79634 0.89579 0.93191 Eigenvalues --- 0.93637 0.94205 0.95633 0.97725 0.99124 Eigenvalues --- 0.99262 0.99925 1.00505 1.00842 1.01293 Eigenvalues --- 1.024171000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 DIIS coeff's: 0.66153 0.16914 0.21292 -0.14649 -0.02904 DIIS coeff's: 0.15760 0.03329 0.00697 -0.06592 Cosine: 0.750 > 0.410 Length: 1.127 GDIIS step was calculated using 9 of the last 9 vectors. Iteration 1 RMS(Cart)= 0.22554103 RMS(Int)= 0.00663769 Iteration 2 RMS(Cart)= 0.02327123 RMS(Int)= 0.00010563 Iteration 3 RMS(Cart)= 0.00023583 RMS(Int)= 0.00007841 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00007841 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.49404 -0.00061 -0.00112 -0.00068 -0.00180 3.49223 R2 2.55029 0.00006 0.00004 0.00001 0.00004 2.55033 R3 3.08817 -0.00450 -0.00753 0.00337 -0.00416 3.08402 R4 3.03690 -0.00442 -0.00587 0.00176 -0.00411 3.03279 R5 3.06108 -0.00340 -0.00864 0.00504 -0.00360 3.05747 R6 2.77827 -0.00156 0.00078 -0.00167 -0.00089 2.77738 R7 3.08583 -0.00433 -0.00723 0.00298 -0.00425 3.08158 R8 3.02487 -0.00398 -0.00676 0.00225 -0.00451 3.02036 R9 3.06142 -0.00438 -0.00831 0.00378 -0.00453 3.05689 R10 2.78727 -0.00163 0.00099 -0.00189 -0.00090 2.78637 R11 3.04653 -0.00383 -0.00711 0.00239 -0.00472 3.04181 R12 3.05116 -0.00429 -0.00790 0.00357 -0.00433 3.04683 R13 3.06164 -0.00480 -0.00838 0.00294 -0.00544 3.05621 R14 2.80034 -0.00206 0.00127 -0.00179 -0.00051 2.79983 R15 2.74857 -0.00141 -0.00697 0.00463 -0.00233 2.74624 R16 2.73678 -0.00232 -0.00664 0.00319 -0.00345 2.73333 R17 2.72558 -0.00106 -0.00555 0.00328 -0.00228 2.72330 R18 1.84426 -0.00375 -0.00178 -0.00285 -0.00463 1.83963 R19 1.84563 -0.00383 -0.00172 -0.00305 -0.00477 1.84086 R20 1.84375 -0.00364 -0.00161 -0.00285 -0.00446 1.83929 R21 1.84412 -0.00369 -0.00158 -0.00310 -0.00469 1.83943 R22 2.68664 -0.00282 0.00296 -0.00890 -0.00595 2.68069 R23 1.84516 0.00055 -0.00076 0.00144 0.00069 1.84585 R24 2.65527 0.00010 0.00182 -0.00070 0.00112 2.65639 R25 1.83135 0.00021 0.00006 0.00041 0.00047 1.83182 R26 2.67418 0.00089 -0.00040 0.00460 0.00407 2.67825 R27 2.71185 0.00047 -0.00149 0.00382 0.00226 2.71412 R28 2.32841 0.00024 0.00112 -0.00055 0.00057 2.32899 R29 2.31000 0.00022 0.00119 -0.00040 0.00079 2.31079 R30 2.76389 -0.00235 -0.00261 -0.00179 -0.00440 2.75949 R31 2.56801 -0.00312 -0.00015 -0.00283 -0.00298 2.56503 R32 1.91092 -0.00277 0.00013 -0.00402 -0.00389 1.90703 R33 2.75791 -0.00244 -0.00163 -0.00318 -0.00481 2.75310 R34 2.59545 -0.00302 -0.00088 -0.00206 -0.00295 2.59251 R35 1.91293 -0.00253 -0.00036 -0.00287 -0.00324 1.90970 R36 2.55735 -0.00161 0.00028 -0.00273 -0.00245 2.55489 R37 1.91094 -0.00255 -0.00035 -0.00335 -0.00370 1.90724 R38 1.90980 -0.00253 -0.00033 -0.00330 -0.00363 1.90617 R39 2.72486 -0.00010 0.00013 -0.00186 -0.00174 2.72313 R40 2.63128 -0.00186 -0.00090 -0.00387 -0.00477 2.62651 R41 2.62497 -0.00125 -0.00012 -0.00214 -0.00227 2.62270 R42 2.62321 -0.00171 -0.00060 -0.00257 -0.00317 2.62005 R43 2.46728 0.00089 -0.00009 0.00237 0.00227 2.46955 R44 2.54330 0.00032 -0.00125 0.00089 -0.00036 2.54294 R45 2.53297 0.00025 0.00025 0.00078 0.00104 2.53400 R46 2.53353 0.00043 -0.00101 0.00033 -0.00067 2.53286 R47 2.52801 0.00041 -0.00091 0.00041 -0.00048 2.52752 R48 2.94252 -0.00408 -0.00834 0.00395 -0.00439 2.93813 R49 2.92094 0.00321 0.00333 0.00745 0.01078 2.93173 R50 2.91261 -0.00026 -0.00042 -0.00153 -0.00194 2.91067 R51 2.91475 0.00173 -0.00026 0.00223 0.00197 2.91672 R52 2.94336 -0.00105 -0.00544 0.00118 -0.00426 2.93910 R53 2.09013 0.00030 -0.00066 0.00117 0.00050 2.09063 R54 2.89555 0.00015 0.00022 0.00132 0.00154 2.89709 R55 2.06576 -0.00002 0.00014 -0.00018 -0.00004 2.06572 R56 2.06931 -0.00004 0.00011 -0.00014 -0.00003 2.06927 R57 2.07017 -0.00041 0.00051 -0.00085 -0.00033 2.06984 R58 2.05909 0.00089 0.00113 0.00019 0.00132 2.06041 R59 2.07345 -0.00020 0.00029 -0.00091 -0.00062 2.07283 R60 2.06308 0.00002 -0.00014 0.00022 0.00008 2.06317 R61 2.89537 0.00037 0.00141 0.00123 0.00263 2.89800 R62 2.07672 -0.00014 0.00065 -0.00110 -0.00045 2.07627 R63 2.06534 -0.00003 -0.00037 0.00003 -0.00034 2.06500 R64 2.86257 0.00042 0.00015 0.00070 0.00085 2.86342 R65 2.06695 -0.00003 0.00050 -0.00056 -0.00005 2.06690 R66 2.07010 -0.00014 0.00013 -0.00056 -0.00043 2.06967 R67 2.90572 -0.00214 -0.00281 -0.00227 -0.00508 2.90064 R68 2.07377 -0.00009 0.00003 -0.00040 -0.00036 2.07341 R69 2.07151 -0.00006 -0.00001 -0.00026 -0.00027 2.07124 R70 2.06771 0.00016 0.00022 0.00015 0.00037 2.06808 R71 2.06660 0.00062 0.00072 -0.00132 -0.00060 2.06601 R72 2.07030 -0.00031 0.00052 -0.00118 -0.00066 2.06964 R73 2.07267 0.00009 0.00020 -0.00020 -0.00001 2.07266 R74 2.06639 -0.00182 -0.00094 -0.00165 -0.00259 2.06381 R75 2.06838 0.00055 0.00100 0.00062 0.00162 2.07000 R76 2.91354 -0.00002 0.00033 -0.00157 -0.00126 2.91227 R77 2.08056 -0.00029 0.00016 -0.00115 -0.00099 2.07957 R78 2.94798 -0.00066 0.00064 -0.00421 -0.00347 2.94450 R79 2.07219 -0.00010 0.00058 -0.00136 -0.00078 2.07141 R80 2.91193 -0.00109 0.00292 -0.01104 -0.00802 2.90392 R81 2.06991 -0.00001 -0.00012 0.00058 0.00046 2.07037 R82 2.06635 0.00001 0.00043 -0.00026 0.00017 2.06653 R83 2.66768 -0.00014 0.00048 -0.00101 -0.00055 2.66713 R84 2.64045 -0.00002 0.00033 -0.00009 0.00024 2.64069 R85 2.05107 -0.00169 -0.00061 -0.00294 -0.00356 2.04752 R86 2.06148 -0.00194 -0.00117 -0.00296 -0.00413 2.05735 A1 1.68377 -0.00039 -0.00056 -0.00042 -0.00099 1.68278 A2 1.76859 -0.00067 0.00090 -0.00305 -0.00229 1.76630 A3 1.72865 0.00132 0.00429 -0.00050 0.00375 1.73240 A4 2.04605 -0.00007 -0.00163 0.00005 -0.00158 2.04447 A5 1.86556 0.00074 -0.00022 0.00467 0.00430 1.86986 A6 1.96761 -0.00047 -0.00228 0.00260 0.00024 1.96785 A7 2.05165 -0.00064 0.00016 -0.00371 -0.00361 2.04804 A8 1.76962 -0.00006 0.00223 -0.00680 -0.00477 1.76485 A9 1.74437 0.00064 0.00375 -0.00015 0.00340 1.74778 A10 2.03523 -0.00052 -0.00371 0.00270 -0.00098 2.03425 A11 1.77286 0.00065 0.00162 0.00292 0.00435 1.77720 A12 2.06221 -0.00005 -0.00076 0.00010 -0.00062 2.06158 A13 2.02925 -0.00043 -0.00129 0.00054 -0.00072 2.02854 A14 1.76517 0.00085 0.00238 0.00280 0.00481 1.76997 A15 1.78279 0.00052 0.00194 0.00007 0.00166 1.78445 A16 2.03800 -0.00044 0.00048 -0.00529 -0.00472 2.03328 A17 1.77811 0.00043 0.00215 0.00055 0.00226 1.78037 A18 2.04183 -0.00066 -0.00313 0.00121 -0.00189 2.03994 A19 2.01572 -0.00038 -0.00188 0.00127 -0.00058 2.01514 A20 2.36628 -0.00491 0.00259 -0.02221 -0.01962 2.34666 A21 2.12841 0.00060 0.00886 -0.00230 0.00656 2.13496 A22 2.07371 -0.00027 0.00793 -0.00171 0.00621 2.07992 A23 2.09217 -0.00145 0.01166 -0.01244 -0.00078 2.09139 A24 1.95058 -0.00029 0.00479 -0.00216 0.00263 1.95322 A25 1.92603 -0.00003 0.00536 -0.00080 0.00456 1.93059 A26 1.94275 -0.00020 0.00512 -0.00344 0.00167 1.94442 A27 1.92032 -0.00004 0.00405 -0.00128 0.00277 1.92309 A28 1.82284 -0.00082 -0.00002 -0.00531 -0.00533 1.81751 A29 1.87506 -0.00016 -0.00061 -0.00050 -0.00111 1.87395 A30 1.87390 -0.00020 -0.00190 0.00512 0.00349 1.87739 A31 2.13324 0.00107 0.00178 0.00560 0.00739 2.14063 A32 2.06762 -0.00046 -0.00077 -0.00328 -0.00404 2.06358 A33 2.08174 -0.00061 -0.00106 -0.00234 -0.00339 2.07835 A34 2.13347 0.00024 0.00143 0.00236 0.00375 2.13722 A35 2.05979 -0.00008 -0.00096 -0.00058 -0.00157 2.05822 A36 2.08992 -0.00016 -0.00062 -0.00171 -0.00237 2.08755 A37 2.07882 0.00015 0.00024 0.00076 0.00101 2.07983 A38 2.10250 -0.00009 0.00003 -0.00060 -0.00056 2.10194 A39 2.10133 -0.00006 -0.00021 -0.00028 -0.00048 2.10085 A40 2.25279 0.00032 -0.00345 0.00369 0.00034 2.25313 A41 2.18303 -0.00029 0.00362 -0.00520 -0.00153 2.18151 A42 1.84111 -0.00004 0.00061 0.00028 0.00094 1.84205 A43 1.80988 -0.00000 0.00062 -0.00096 -0.00035 1.80953 A44 2.06166 0.00035 0.00057 0.00032 0.00089 2.06255 A45 1.94337 0.00096 -0.00024 0.00248 0.00228 1.94564 A46 1.83628 -0.00247 -0.00314 0.00045 -0.00272 1.83356 A47 1.95382 0.00120 -0.00100 -0.00634 -0.00719 1.94663 A48 1.94699 -0.00043 -0.00760 0.00457 -0.00303 1.94397 A49 1.90052 -0.00066 -0.00085 0.00665 0.00576 1.90628 A50 1.86499 0.00359 0.01639 -0.00296 0.01332 1.87832 A51 1.95455 -0.00119 -0.00279 -0.00190 -0.00475 1.94980 A52 1.90027 -0.00437 -0.00668 -0.00006 -0.00669 1.89358 A53 1.83525 0.00382 0.00335 0.00471 0.00806 1.84332 A54 1.90869 0.00069 0.00330 0.00280 0.00609 1.91478 A55 2.13233 -0.00041 -0.00537 -0.00170 -0.00706 2.12528 A56 1.87275 0.00064 0.00102 -0.00090 0.00008 1.87283 A57 1.80588 -0.00001 0.00581 -0.00444 0.00130 1.80718 A58 1.89531 0.00034 0.00176 0.00114 0.00290 1.89820 A59 1.91967 -0.00016 -0.00013 -0.00084 -0.00097 1.91870 A60 1.90701 -0.00016 -0.00002 -0.00054 -0.00057 1.90644 A61 1.91289 -0.00008 0.00007 -0.00165 -0.00158 1.91131 A62 1.92866 0.00003 -0.00095 0.00153 0.00058 1.92924 A63 1.90034 0.00002 -0.00071 0.00036 -0.00036 1.89999 A64 1.88860 0.00396 0.00462 0.00866 0.01330 1.90189 A65 1.88195 0.00029 0.00810 -0.00474 0.00336 1.88531 A66 1.91942 -0.00321 -0.00520 -0.00803 -0.01326 1.90616 A67 1.93007 -0.00040 0.00090 0.00048 0.00145 1.93153 A68 1.93869 -0.00052 -0.00475 0.00502 0.00030 1.93899 A69 1.90426 -0.00012 -0.00350 -0.00171 -0.00521 1.89905 A70 1.95276 -0.00053 -0.00230 0.00132 -0.00099 1.95178 A71 1.90931 0.00005 0.00184 -0.00079 0.00106 1.91037 A72 1.85571 0.00039 0.00092 0.00272 0.00365 1.85936 A73 1.92547 0.00023 -0.00086 0.00061 -0.00030 1.92517 A74 1.92546 -0.00005 0.00156 -0.00368 -0.00210 1.92335 A75 1.89304 -0.00008 -0.00107 -0.00016 -0.00121 1.89184 A76 1.95277 -0.00041 -0.00175 0.00090 -0.00086 1.95191 A77 1.90383 0.00012 0.00143 -0.00106 0.00036 1.90419 A78 1.83620 0.00030 0.00120 0.00360 0.00482 1.84101 A79 1.93105 0.00005 -0.00042 -0.00078 -0.00124 1.92981 A80 1.94616 -0.00005 0.00003 -0.00218 -0.00215 1.94402 A81 1.89043 0.00002 -0.00035 -0.00032 -0.00064 1.88980 A82 1.87822 0.00051 0.00369 -0.00260 0.00108 1.87930 A83 1.90855 -0.00037 0.00046 -0.00254 -0.00210 1.90645 A84 1.91285 -0.00021 0.00104 -0.00044 0.00058 1.91343 A85 1.94060 0.00000 -0.00163 -0.00039 -0.00200 1.93860 A86 1.90345 -0.00002 -0.00203 0.00344 0.00143 1.90488 A87 1.91961 0.00008 -0.00144 0.00243 0.00103 1.92064 A88 2.06093 0.00002 0.00096 -0.00221 -0.00124 2.05969 A89 1.92669 -0.00006 -0.00085 0.00058 -0.00025 1.92645 A90 1.91523 -0.00007 -0.00172 0.00001 -0.00169 1.91354 A91 1.83819 0.00005 0.00389 -0.00231 0.00157 1.83976 A92 1.86196 -0.00004 -0.00247 0.00247 0.00001 1.86197 A93 1.84797 0.00012 0.00019 0.00189 0.00208 1.85005 A94 1.92159 0.00005 0.00166 -0.00278 -0.00113 1.92046 A95 1.92315 0.00014 -0.00123 0.00282 0.00159 1.92474 A96 1.96245 -0.00014 0.00131 -0.00467 -0.00335 1.95911 A97 1.89986 -0.00011 -0.00014 0.00064 0.00048 1.90034 A98 1.87582 0.00016 0.00202 -0.00167 0.00035 1.87617 A99 1.87914 -0.00010 -0.00369 0.00585 0.00217 1.88131 A100 1.93652 0.00014 0.00136 -0.00222 -0.00086 1.93566 A101 1.91519 0.00092 0.00264 -0.00284 -0.00019 1.91500 A102 1.98434 -0.00037 -0.00647 0.01064 0.00416 1.98851 A103 1.88079 -0.00026 0.00085 0.00106 0.00192 1.88271 A104 1.86967 0.00015 0.00091 0.00026 0.00115 1.87082 A105 1.87335 -0.00062 0.00098 -0.00737 -0.00639 1.86696 A106 1.91668 0.00012 -0.00044 -0.00043 -0.00094 1.91575 A107 1.80873 -0.00029 0.00217 -0.00317 -0.00082 1.80791 A108 1.95029 -0.00009 -0.00059 -0.00226 -0.00290 1.94739 A109 2.01779 0.00017 -0.00058 -0.00147 -0.00219 2.01560 A110 1.86389 -0.00008 0.00068 0.00067 0.00137 1.86526 A111 1.90825 0.00017 -0.00124 0.00649 0.00523 1.91348 A112 1.91119 0.00046 0.00025 0.00121 0.00136 1.91255 A113 1.86137 -0.00013 -0.00041 0.00045 0.00034 1.86171 A114 1.91661 -0.00016 0.00020 -0.00147 -0.00135 1.91526 A115 1.97674 -0.00059 -0.00227 0.00060 -0.00182 1.97492 A116 1.90506 -0.00006 0.00207 -0.00560 -0.00346 1.90161 A117 1.89207 0.00049 0.00012 0.00493 0.00502 1.89709 A118 2.00676 -0.00017 -0.00263 0.00463 0.00179 2.00854 A119 1.96282 0.00011 -0.00192 0.00382 0.00172 1.96454 A120 1.96241 -0.00012 -0.00078 -0.00178 -0.00248 1.95993 A121 1.76660 0.00021 0.00310 -0.00373 -0.00019 1.76641 A122 1.87302 0.00001 0.00195 -0.00304 -0.00113 1.87189 A123 1.87806 -0.00001 0.00092 -0.00046 0.00041 1.87848 A124 1.94217 -0.00021 0.00503 -0.00987 -0.00492 1.93725 A125 1.89790 -0.00015 0.00394 -0.00470 -0.00085 1.89704 A126 1.89593 0.00016 -0.00101 0.00457 0.00364 1.89957 A127 1.79978 0.00049 0.00114 -0.00123 0.00047 1.80025 A128 1.98056 -0.00011 -0.00468 0.00713 0.00230 1.98286 A129 1.94520 -0.00019 -0.00412 0.00321 -0.00105 1.94415 A130 2.13903 -0.00046 0.00266 -0.00195 0.00066 2.13969 A131 2.02182 0.00207 0.00242 0.00426 0.00664 2.02846 A132 2.12232 -0.00162 -0.00498 -0.00229 -0.00732 2.11501 A133 2.14435 -0.00020 0.00006 -0.00185 -0.00179 2.14256 A134 2.09708 0.00016 -0.00052 0.00089 0.00037 2.09745 A135 2.04175 0.00004 0.00044 0.00094 0.00137 2.04312 A136 2.07440 0.00009 0.00024 0.00077 0.00101 2.07541 A137 2.13306 -0.00003 0.00013 -0.00028 -0.00014 2.13293 A138 2.07572 -0.00006 -0.00037 -0.00049 -0.00088 2.07484 A139 2.24748 0.00018 -0.00035 0.00166 0.00129 2.24877 A140 1.82801 0.00063 -0.00011 0.00070 0.00057 1.82859 A141 2.20739 -0.00081 0.00055 -0.00269 -0.00217 2.20523 A142 2.30787 -0.00007 0.00073 -0.00209 -0.00135 2.30652 A143 1.94932 -0.00042 -0.00034 0.00002 -0.00029 1.94903 A144 2.02598 0.00048 -0.00039 0.00206 0.00164 2.02762 A145 1.99623 -0.00017 -0.00073 -0.00021 -0.00096 1.99527 A146 2.09692 0.00041 0.00144 0.00258 0.00403 2.10095 A147 2.19001 -0.00024 -0.00070 -0.00242 -0.00309 2.18692 A148 2.25217 -0.00093 -0.00011 -0.00173 -0.00181 2.25036 A149 2.01162 0.00044 -0.00016 0.00124 0.00107 2.01269 A150 2.01939 0.00048 0.00027 0.00049 0.00074 2.02013 D1 3.12359 -0.00005 0.00379 -0.01139 -0.00760 3.11600 D2 1.03036 -0.00007 0.00269 -0.00956 -0.00686 1.02350 D3 -1.05472 0.00010 0.00369 -0.00916 -0.00548 -1.06020 D4 2.72091 -0.00015 0.01136 -0.02835 -0.01692 2.70399 D5 0.81177 -0.00112 0.01057 -0.03238 -0.02188 0.78990 D6 -1.41338 -0.00129 0.00808 -0.02731 -0.01923 -1.43261 D7 -0.89044 -0.00077 -0.00499 0.00069 -0.00428 -0.89473 D8 0.91079 0.00062 -0.00018 0.00035 0.00014 0.91093 D9 -3.09225 0.00002 -0.00218 0.00121 -0.00097 -3.09322 D10 3.09852 0.00153 -0.02989 0.06243 0.03266 3.13118 D11 1.26855 0.00160 -0.03197 0.06473 0.03271 1.30126 D12 -0.96330 0.00209 -0.02843 0.05989 0.03139 -0.93192 D13 -1.23792 -0.00139 0.03212 -0.06201 -0.02975 -1.26767 D14 -3.05435 -0.00222 0.02958 -0.06346 -0.03403 -3.08838 D15 1.02649 -0.00185 0.03052 -0.06562 -0.03510 0.99139 D16 2.72848 -0.00082 0.00392 -0.01087 -0.00709 2.72140 D17 -1.76095 0.00000 0.00824 -0.01202 -0.00364 -1.76460 D18 0.48117 -0.00005 0.00741 -0.00875 -0.00134 0.47983 D19 -1.51756 -0.00032 0.01401 -0.02550 -0.01133 -1.52890 D20 2.95183 -0.00057 0.01095 -0.01902 -0.00822 2.94360 D21 0.68882 -0.00075 0.01144 -0.02189 -0.01046 0.67837 D22 -2.94035 -0.00175 0.01865 -0.05067 -0.03232 -2.97267 D23 -1.10969 -0.00092 0.02085 -0.04931 -0.02816 -1.13784 D24 1.10668 -0.00129 0.02041 -0.05105 -0.03064 1.07604 D25 -1.41242 -0.00011 0.00833 -0.01594 -0.00736 -1.41978 D26 3.03638 -0.00100 0.00612 -0.01692 -0.01102 3.02536 D27 0.82124 -0.00042 0.00895 -0.01977 -0.01085 0.81039 D28 2.67803 -0.00051 -0.00135 -0.00231 -0.00394 2.67408 D29 -1.78461 0.00065 0.00117 0.00082 0.00223 -1.78238 D30 0.44736 -0.00010 -0.00245 0.00360 0.00118 0.44855 D31 -3.05551 0.00070 0.00200 -0.00042 0.00155 -3.05395 D32 1.13952 -0.00120 -0.00658 -0.00316 -0.00966 1.12986 D33 -0.93504 0.00060 -0.00414 0.00628 0.00209 -0.93295 D34 -3.12979 0.00017 -0.00222 0.01107 0.00884 -3.12095 D35 -1.01982 0.00027 -0.00170 0.00757 0.00586 -1.01396 D36 1.08567 0.00001 -0.00255 0.00870 0.00618 1.09185 D37 -1.40945 -0.00047 0.03609 -0.07106 -0.03475 -1.44421 D38 2.90299 -0.00086 0.02966 -0.06166 -0.03222 2.87077 D39 0.78310 -0.00064 0.03285 -0.06549 -0.03263 0.75047 D40 -2.90394 0.00036 -0.02699 0.06902 0.04203 -2.86190 D41 -0.59133 -0.00041 -0.03581 0.07020 0.03434 -0.55700 D42 1.33802 0.00168 -0.02627 0.06856 0.04233 1.38036 D43 1.52430 0.00009 -0.03085 0.04621 0.01521 1.53951 D44 -2.74930 0.00033 -0.03000 0.04722 0.01740 -2.73190 D45 -0.62601 0.00031 -0.03072 0.04812 0.01738 -0.60864 D46 -2.88318 0.00019 -0.00473 0.02579 0.02099 -2.86219 D47 -0.71777 0.00028 -0.00437 0.02192 0.01739 -0.70037 D48 1.33498 0.00027 -0.00492 0.02665 0.02169 1.35667 D49 2.56145 -0.00065 0.01884 -0.05060 -0.03173 2.52972 D50 0.41645 -0.00012 0.02173 -0.05232 -0.03052 0.38593 D51 -1.63017 -0.00054 0.02170 -0.05764 -0.03595 -1.66612 D52 -2.12418 0.00006 -0.00279 0.01019 0.00742 -2.11676 D53 2.01666 0.00018 -0.00198 0.01132 0.00931 2.02598 D54 -0.00815 -0.00004 -0.00296 0.01033 0.00738 -0.00078 D55 0.98035 0.00015 -0.00369 0.00957 0.00589 0.98624 D56 -1.16199 0.00027 -0.00289 0.01070 0.00779 -1.15420 D57 3.09638 0.00004 -0.00386 0.00971 0.00585 3.10223 D58 0.03034 -0.00111 -0.02997 0.01713 -0.01286 0.01747 D59 -3.10582 0.00033 -0.02180 0.01193 -0.00984 -3.11566 D60 -3.07391 -0.00120 -0.02906 0.01777 -0.01131 -3.08522 D61 0.07312 0.00024 -0.02089 0.01257 -0.00830 0.06483 D62 1.91876 -0.00056 0.01323 -0.04399 -0.03079 1.88797 D63 -2.22534 -0.00058 0.01176 -0.04288 -0.03109 -2.25643 D64 -0.18445 -0.00044 0.01201 -0.04199 -0.02998 -0.21443 D65 -1.22575 -0.00014 0.01123 -0.01775 -0.00655 -1.23230 D66 0.91333 -0.00016 0.00976 -0.01664 -0.00685 0.90648 D67 2.95422 -0.00002 0.01001 -0.01575 -0.00574 2.94848 D68 -0.04860 0.00080 0.02191 0.01296 0.03487 -0.01373 D69 3.09552 0.00068 0.02179 0.02104 0.04282 3.13834 D70 3.09596 0.00038 0.02395 -0.01372 0.01023 3.10620 D71 -0.04309 0.00025 0.02382 -0.00564 0.01818 -0.02492 D72 -0.02380 0.00005 0.00334 -0.00165 0.00169 -0.02211 D73 3.11951 0.00006 0.00315 -0.00007 0.00308 3.12259 D74 -3.13062 0.00006 0.00080 0.00190 0.00270 -3.12792 D75 0.01269 0.00008 0.00061 0.00348 0.00409 0.01677 D76 1.27533 0.00019 -0.02490 0.04527 0.02043 1.29575 D77 -0.76288 0.00037 -0.02702 0.05059 0.02355 -0.73933 D78 -2.89013 0.00009 -0.02546 0.04270 0.01722 -2.87292 D79 -1.72854 0.00021 -0.03584 0.05885 0.02306 -1.70548 D80 2.51644 0.00039 -0.03796 0.06417 0.02619 2.54263 D81 0.38919 0.00011 -0.03640 0.05628 0.01985 0.40904 D82 0.12437 0.00014 -0.00926 0.01828 0.00890 0.13327 D83 -3.04231 0.00015 -0.00586 0.00422 -0.00173 -3.04404 D84 -3.13408 0.00010 0.00021 0.00634 0.00652 -3.12756 D85 -0.01757 0.00011 0.00360 -0.00772 -0.00412 -0.02169 D86 3.05135 -0.00018 0.00440 -0.00352 0.00075 3.05209 D87 -0.09731 -0.00001 0.00811 -0.01002 -0.00201 -0.09932 D88 0.02058 -0.00019 -0.00421 0.00705 0.00286 0.02344 D89 -3.12808 -0.00002 -0.00049 0.00056 0.00011 -3.12797 D90 3.13778 -0.00011 0.00054 -0.00445 -0.00392 3.13386 D91 0.00135 -0.00009 -0.00023 -0.00236 -0.00258 -0.00124 D92 -0.01361 0.00017 0.00275 -0.00296 -0.00021 -0.01382 D93 3.13549 -0.00001 -0.00118 0.00391 0.00267 3.13816 D94 -3.13233 0.00000 -0.00130 0.00341 0.00211 -3.13022 D95 0.00760 -0.00001 -0.00112 0.00188 0.00077 0.00838 D96 -0.00339 0.00000 0.00042 -0.00260 -0.00217 -0.00555 D97 3.13757 -0.00001 -0.00009 -0.00264 -0.00272 3.13485 D98 3.12446 0.00000 0.00307 -0.01215 -0.00912 3.11533 D99 0.01303 -0.00003 -0.00113 0.00470 0.00360 0.01663 D100 -0.00658 0.00001 0.00065 -0.00061 0.00004 -0.00654 D101 3.13565 0.00003 0.00116 -0.00057 0.00060 3.13625 D102 -0.90202 0.00225 -0.03054 0.03544 0.00490 -0.89713 D103 -3.04500 0.00135 -0.02464 0.03013 0.00548 -3.03952 D104 1.16197 0.00108 -0.02966 0.03823 0.00857 1.17054 D105 1.15954 0.00060 -0.03392 0.04035 0.00642 1.16596 D106 -0.98344 -0.00030 -0.02801 0.03504 0.00701 -0.97643 D107 -3.05965 -0.00057 -0.03304 0.04314 0.01010 -3.04955 D108 -2.91787 -0.00037 -0.04428 0.03645 -0.00781 -2.92568 D109 1.22234 -0.00128 -0.03837 0.03114 -0.00723 1.21511 D110 -0.85387 -0.00155 -0.04340 0.03924 -0.00414 -0.85801 D111 -2.91938 -0.00247 -0.09912 -0.03383 -0.13293 -3.05232 D112 -0.86177 0.00003 -0.08582 -0.03411 -0.11990 -0.98167 D113 1.25527 -0.00075 -0.09273 -0.03257 -0.12531 1.12996 D114 1.26664 -0.00217 -0.09590 -0.03004 -0.12592 1.14071 D115 -2.95893 0.00032 -0.08260 -0.03032 -0.11289 -3.07182 D116 -0.84190 -0.00046 -0.08951 -0.02879 -0.11830 -0.96019 D117 -0.84771 -0.00248 -0.10161 -0.02977 -0.13141 -0.97911 D118 1.20991 0.00002 -0.08831 -0.03006 -0.11838 1.09154 D119 -2.95624 -0.00076 -0.09522 -0.02852 -0.12378 -3.08002 D120 -0.90340 0.00074 0.00697 0.00383 0.01083 -0.89257 D121 -2.99917 0.00075 0.00691 0.00301 0.00994 -2.98923 D122 1.18766 0.00088 0.01155 -0.00326 0.00832 1.19598 D123 1.11951 -0.00200 0.00209 0.00481 0.00688 1.12639 D124 -0.97626 -0.00198 0.00204 0.00399 0.00599 -0.97027 D125 -3.07262 -0.00185 0.00667 -0.00229 0.00437 -3.06825 D126 -3.10507 0.00130 0.01994 0.00425 0.02419 -3.08088 D127 1.08235 0.00132 0.01988 0.00343 0.02330 1.10565 D128 -1.01400 0.00145 0.02452 -0.00284 0.02167 -0.99233 D129 0.88968 -0.00051 0.03699 -0.05395 -0.01689 0.87280 D130 2.96614 -0.00016 0.04060 -0.05583 -0.01516 2.95098 D131 -1.21907 -0.00055 0.03939 -0.06017 -0.02071 -1.23977 D132 -1.10846 0.00060 0.03544 -0.05513 -0.01971 -1.12817 D133 0.96800 0.00096 0.03905 -0.05701 -0.01799 0.95001 D134 3.06598 0.00057 0.03784 -0.06135 -0.02354 3.04244 D135 3.09506 -0.00018 0.02785 -0.06029 -0.03248 3.06258 D136 -1.11167 0.00017 0.03147 -0.06217 -0.03076 -1.14243 D137 0.98631 -0.00022 0.03026 -0.06651 -0.03631 0.95001 D138 0.65448 0.00151 0.05786 -0.11679 -0.05893 0.59555 D139 -2.49220 0.00015 0.05013 -0.11194 -0.06177 -2.55398 D140 2.82737 -0.00133 0.04770 -0.11370 -0.06605 2.76132 D141 -0.31932 -0.00268 0.03996 -0.10885 -0.06890 -0.38821 D142 -1.34757 -0.00074 0.05050 -0.11990 -0.06940 -1.41697 D143 1.78893 -0.00209 0.04277 -0.11505 -0.07225 1.71669 D144 3.08931 -0.00005 0.00112 0.00230 0.00342 3.09273 D145 0.95946 0.00009 0.00097 0.00197 0.00295 0.96241 D146 -1.13179 0.00007 0.00183 0.00414 0.00598 -1.12581 D147 -1.09642 -0.00008 0.00208 0.00098 0.00305 -1.09338 D148 3.05691 0.00006 0.00192 0.00065 0.00258 3.05949 D149 0.96566 0.00003 0.00279 0.00282 0.00561 0.97127 D150 0.99788 -0.00009 0.00064 0.00133 0.00196 0.99984 D151 -1.13197 0.00005 0.00048 0.00101 0.00149 -1.13048 D152 3.05997 0.00002 0.00135 0.00317 0.00452 3.06449 D153 3.12707 0.00005 -0.01003 0.02605 0.01601 -3.14011 D154 -1.04101 0.00008 -0.00471 0.02171 0.01701 -1.02399 D155 0.98929 0.00015 -0.00596 0.02436 0.01840 1.00769 D156 -1.02933 -0.00005 -0.00975 0.02476 0.01500 -1.01432 D157 1.08579 -0.00002 -0.00443 0.02042 0.01600 1.10179 D158 3.11608 0.00005 -0.00568 0.02307 0.01739 3.13347 D159 1.07589 -0.00003 -0.01043 0.02236 0.01192 1.08781 D160 -3.09219 0.00000 -0.00511 0.01802 0.01292 -3.07926 D161 -1.06189 0.00007 -0.00636 0.02067 0.01431 -1.04758 D162 1.10391 -0.00005 0.00242 -0.04097 -0.03866 1.06525 D163 -3.10434 -0.00028 0.00062 -0.03918 -0.03847 3.14038 D164 -0.99472 -0.00009 0.00073 -0.03647 -0.03573 -1.03045 D165 -0.98581 0.00008 0.00052 -0.03600 -0.03560 -1.02142 D166 1.08912 -0.00015 -0.00127 -0.03421 -0.03541 1.05372 D167 -3.08445 0.00004 -0.00116 -0.03150 -0.03267 -3.11712 D168 -3.10552 -0.00001 0.00461 -0.04108 -0.03655 3.14112 D169 -1.03058 -0.00025 0.00282 -0.03929 -0.03636 -1.06694 D170 1.07904 -0.00006 0.00293 -0.03658 -0.03362 1.04541 D171 3.07465 -0.00028 0.01377 -0.02635 -0.01259 3.06206 D172 -0.06940 -0.00016 0.01389 -0.03421 -0.02032 -0.08973 D173 0.91472 -0.00025 0.01097 -0.02370 -0.01271 0.90200 D174 -2.22934 -0.00012 0.01109 -0.03155 -0.02045 -2.24979 D175 -1.04403 -0.00039 0.01011 -0.02585 -0.01575 -1.05977 D176 2.09510 -0.00027 0.01023 -0.03370 -0.02348 2.07162 D177 2.83801 0.00009 -0.01679 0.02397 0.00724 2.84525 D178 0.71791 -0.00010 -0.01512 0.01941 0.00434 0.72225 D179 -1.24790 -0.00019 -0.01818 0.02253 0.00436 -1.24355 D180 -1.34717 0.00013 -0.01614 0.02041 0.00429 -1.34288 D181 2.81592 -0.00006 -0.01447 0.01585 0.00139 2.81731 D182 0.85011 -0.00014 -0.01753 0.01897 0.00141 0.85151 D183 0.75619 0.00027 -0.01663 0.02522 0.00857 0.76476 D184 -1.36391 0.00008 -0.01497 0.02066 0.00567 -1.35824 D185 2.95346 -0.00000 -0.01803 0.02379 0.00569 2.95915 D186 -1.97955 0.00004 -0.03789 0.07285 0.03492 -1.94463 D187 0.05221 0.00004 -0.03026 0.06222 0.03196 0.08417 D188 2.15895 0.00007 -0.03690 0.06909 0.03221 2.19115 D189 2.20019 -0.00008 -0.03658 0.07068 0.03409 2.23428 D190 -2.05123 -0.00008 -0.02894 0.06005 0.03113 -2.02010 D191 0.05550 -0.00005 -0.03558 0.06692 0.03138 0.08688 D192 0.08324 0.00003 -0.03781 0.07392 0.03613 0.11937 D193 2.11501 0.00003 -0.03017 0.06329 0.03317 2.14818 D194 -2.06145 0.00006 -0.03681 0.07016 0.03342 -2.02803 D195 -0.53695 -0.00020 0.03731 -0.06846 -0.03116 -0.56811 D196 -2.59995 -0.00014 0.02909 -0.05442 -0.02538 -2.62533 D197 1.55254 -0.00021 0.03607 -0.06386 -0.02786 1.52468 D198 1.61363 -0.00021 0.03507 -0.06331 -0.02826 1.58537 D199 -0.44937 -0.00015 0.02685 -0.04928 -0.02248 -0.47184 D200 -2.58006 -0.00022 0.03383 -0.05871 -0.02496 -2.60502 D201 -2.70756 -0.00011 0.03891 -0.06841 -0.02945 -2.73702 D202 1.51262 -0.00005 0.03069 -0.05437 -0.02367 1.48896 D203 -0.61807 -0.00012 0.03767 -0.06381 -0.02615 -0.64422 D204 0.00169 0.00001 0.00011 0.00219 0.00230 0.00400 D205 3.13795 -0.00001 0.00090 0.00002 0.00091 3.13886 D206 -3.13818 0.00003 -0.00008 0.00377 0.00369 -3.13449 D207 -0.00192 -0.00000 0.00071 0.00159 0.00230 0.00037 D208 0.01066 -0.00002 -0.00221 0.00651 0.00429 0.01495 D209 -3.12668 0.00000 -0.00285 0.00825 0.00541 -3.12127 D210 3.12793 0.00001 0.00118 -0.00704 -0.00593 3.12200 D211 -0.00941 0.00003 0.00054 -0.00530 -0.00481 -0.01422 Item Value Threshold Converged? Maximum Force 0.004914 0.002500 NO RMS Force 0.001173 0.001667 YES Maximum Displacement 1.113676 0.010000 NO RMS Displacement 0.243702 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H36N7O16P3S)] Deg. of freedom 246 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -13.029252 -0.405368 -3.045136 2 15 0 0.804066 0.492744 3.422930 3 15 0 2.698389 -1.810013 3.024163 4 15 0 5.615232 -3.639131 -2.372269 5 8 0 1.278554 -1.065512 3.322460 6 8 0 -0.756135 0.367040 3.068489 7 8 0 2.868671 -1.533335 1.459225 8 8 0 5.375304 -2.054023 -2.516696 9 8 0 1.545961 1.076038 2.108735 10 8 0 2.218298 -3.354707 3.037417 11 8 0 5.734417 -4.085785 -3.916887 12 8 0 7.154750 -3.709649 -1.881871 13 8 0 -2.377481 -0.707840 -0.538620 14 8 0 6.289365 0.384186 -2.987305 15 8 0 3.481557 0.076304 -0.752240 16 8 0 1.043473 1.185662 4.696761 17 8 0 3.821660 -1.469094 3.916432 18 8 0 4.644992 -4.380848 -1.533431 19 8 0 -4.802930 -1.427520 -1.126883 20 8 0 -9.763563 1.916068 0.088573 21 7 0 -5.691238 -0.659150 0.818418 22 7 0 -9.778747 -0.267330 -0.563695 23 7 0 3.543940 6.617707 -0.998168 24 7 0 3.825665 2.087351 -1.894026 25 7 0 2.713593 4.003081 -2.364364 26 7 0 5.154576 5.349190 0.094808 27 7 0 5.438972 2.975288 -0.258786 28 6 0 -2.768176 -0.156393 1.779180 29 6 0 -3.192952 -1.041087 0.573256 30 6 0 -11.249150 -0.321808 -2.555859 31 6 0 -1.230538 -0.332554 1.886357 32 6 0 -11.160231 -0.268731 -1.026286 33 6 0 -7.076521 -0.681548 0.357069 34 6 0 4.194181 -1.549649 0.880541 35 6 0 -7.722840 0.707508 0.424844 36 6 0 -3.092445 1.329015 1.532573 37 6 0 -3.389740 -0.665448 3.097058 38 6 0 4.071382 0.667441 -1.897365 39 6 0 4.056299 -1.230421 -0.594275 40 6 0 5.551675 0.250401 -1.798223 41 6 0 5.420218 -1.212795 -1.347461 42 6 0 -4.652302 -1.046410 0.035438 43 6 0 -9.183351 0.845855 -0.026646 44 6 0 4.131402 5.420397 -0.776316 45 6 0 4.408030 3.075792 -1.109402 46 6 0 3.709956 4.242952 -1.430545 47 6 0 2.812494 2.721385 -2.599492 48 6 0 5.735009 4.156852 0.293660 49 1 0 -12.819349 -0.406337 -4.378289 50 1 0 1.371381 2.025643 1.984417 51 1 0 2.245811 -3.714670 3.942196 52 1 0 4.857070 -4.191434 -4.324855 53 1 0 7.306267 -4.521452 -1.366605 54 1 0 -2.850879 -1.087593 -1.303985 55 1 0 6.645107 1.285688 -3.007284 56 1 0 -5.502638 -0.309916 1.746244 57 1 0 -9.244953 -1.119460 -0.664633 58 1 0 3.871533 7.427502 -0.492661 59 1 0 2.767582 6.695263 -1.637488 60 1 0 -3.019006 -2.095088 0.860933 61 1 0 -10.787814 0.574011 -2.979674 62 1 0 -10.727549 -1.204402 -2.940578 63 1 0 -0.969056 -1.391009 1.991275 64 1 0 -0.727310 0.068255 1.006064 65 1 0 -11.692661 -1.119817 -0.584302 66 1 0 -11.613463 0.652136 -0.654038 67 1 0 -7.645129 -1.401790 0.961311 68 1 0 -7.035958 -1.052441 -0.670012 69 1 0 4.817565 -0.807239 1.387020 70 1 0 4.632373 -2.547111 0.992648 71 1 0 -7.697826 1.090789 1.452616 72 1 0 -7.139499 1.414907 -0.175687 73 1 0 -3.219153 -1.741899 3.220064 74 1 0 -2.692225 1.644348 0.564039 75 1 0 -2.649901 1.948777 2.316995 76 1 0 -4.170477 1.521901 1.521962 77 1 0 -2.927692 -0.153942 3.944169 78 1 0 -4.469616 -0.498058 3.172838 79 1 0 3.636793 0.270285 -2.827104 80 1 0 3.406593 -1.979511 -1.061475 81 1 0 5.993354 0.814527 -0.969366 82 1 0 6.267484 -1.516464 -0.726337 83 1 0 2.187611 2.160359 -3.284137 84 1 0 6.561493 4.153757 1.002315 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0601879 0.0174442 0.0169924 808 basis functions, 1584 primitive gaussians, 808 cartesian basis functions 200 alpha electrons 200 beta electrons nuclear repulsion energy 7318.4058923638 Hartrees. NAtoms= 84 NActive= 84 NUniq= 84 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) (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) (A) (A) (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= 9.98D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -3831.24834669 A.U. after 14 cycles Convg = 0.8279D-08 -V/T = 2.0071 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.004139503 RMS 0.000773981 Step number 10 out of a maximum of 457 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.24D+00 RLast= 4.92D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00198 0.00230 0.00230 0.00232 0.00236 Eigenvalues --- 0.00289 0.00345 0.00418 0.00586 0.00929 Eigenvalues --- 0.01056 0.01210 0.01332 0.01434 0.01584 Eigenvalues --- 0.01822 0.01837 0.01890 0.02094 0.02143 Eigenvalues --- 0.02173 0.02182 0.02216 0.02219 0.02258 Eigenvalues --- 0.02314 0.02324 0.02362 0.02369 0.02382 Eigenvalues --- 0.02398 0.02484 0.02558 0.02669 0.02773 Eigenvalues --- 0.02893 0.02895 0.03050 0.03172 0.03641 Eigenvalues --- 0.03735 0.03985 0.04337 0.04381 0.04495 Eigenvalues --- 0.04513 0.04720 0.04914 0.05025 0.05037 Eigenvalues --- 0.05107 0.05135 0.05228 0.05261 0.05297 Eigenvalues --- 0.05331 0.05350 0.05374 0.05382 0.05410 Eigenvalues --- 0.05472 0.05475 0.05481 0.05499 0.05508 Eigenvalues --- 0.05526 0.05541 0.05554 0.05584 0.05625 Eigenvalues --- 0.05645 0.05668 0.05713 0.05796 0.06042 Eigenvalues --- 0.06378 0.06471 0.06641 0.07604 0.08488 Eigenvalues --- 0.09385 0.09731 0.09821 0.09900 0.10541 Eigenvalues --- 0.10924 0.11561 0.11860 0.12898 0.12915 Eigenvalues --- 0.13114 0.13460 0.13545 0.13721 0.13776 Eigenvalues --- 0.13877 0.13884 0.14087 0.14267 0.14398 Eigenvalues --- 0.14691 0.14778 0.15541 0.15585 0.15729 Eigenvalues --- 0.15994 0.15996 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16003 0.16006 0.16011 0.16037 Eigenvalues --- 0.16071 0.16122 0.16342 0.16621 0.16822 Eigenvalues --- 0.17263 0.18515 0.18649 0.20125 0.20982 Eigenvalues --- 0.21306 0.21488 0.21525 0.21616 0.21710 Eigenvalues --- 0.21778 0.21976 0.22005 0.22011 0.22020 Eigenvalues --- 0.22033 0.22047 0.22171 0.22510 0.23207 Eigenvalues --- 0.23551 0.23814 0.24028 0.24578 0.24781 Eigenvalues --- 0.24887 0.24978 0.24999 0.25000 0.25000 Eigenvalues --- 0.25005 0.25012 0.25028 0.25048 0.25344 Eigenvalues --- 0.25436 0.25762 0.25987 0.26153 0.26503 Eigenvalues --- 0.26780 0.27098 0.27450 0.28023 0.28039 Eigenvalues --- 0.29452 0.33858 0.33957 0.34056 0.34128 Eigenvalues --- 0.34200 0.34222 0.34229 0.34236 0.34267 Eigenvalues --- 0.34275 0.34297 0.34329 0.34430 0.34459 Eigenvalues --- 0.34485 0.34493 0.34535 0.34552 0.34574 Eigenvalues --- 0.34663 0.34674 0.35136 0.36181 0.36457 Eigenvalues --- 0.38236 0.38569 0.39051 0.39777 0.39810 Eigenvalues --- 0.40574 0.41659 0.43227 0.43976 0.44185 Eigenvalues --- 0.45246 0.47004 0.47944 0.49368 0.50037 Eigenvalues --- 0.50647 0.50795 0.51296 0.51347 0.52086 Eigenvalues --- 0.52969 0.53439 0.55585 0.55652 0.56715 Eigenvalues --- 0.58942 0.61086 0.61126 0.61869 0.63675 Eigenvalues --- 0.64497 0.65623 0.69567 0.70668 0.76564 Eigenvalues --- 0.76796 0.77046 0.79883 0.89563 0.93195 Eigenvalues --- 0.93626 0.94203 0.95698 0.97690 0.99122 Eigenvalues --- 0.99263 0.99919 1.00541 1.00857 1.01306 Eigenvalues --- 1.023031000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 DIIS coeff's: 1.27440 -0.44507 0.22301 -0.15237 -0.19678 DIIS coeff's: 0.19767 0.40205 -0.21188 -0.09521 0.00418 Cosine: 0.511 > 0.000 Length: 1.541 GDIIS step was calculated using 10 of the last 10 vectors. Maximum step size ( 1.000) exceeded in Quadratic search. -- Step size scaled by 0.993 Iteration 1 RMS(Cart)= 0.38893674 RMS(Int)= 0.01978360 Iteration 2 RMS(Cart)= 0.12430738 RMS(Int)= 0.00237711 Iteration 3 RMS(Cart)= 0.00447154 RMS(Int)= 0.00021031 Iteration 4 RMS(Cart)= 0.00001572 RMS(Int)= 0.00021027 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00021027 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.49223 -0.00031 -0.00202 -0.00039 -0.00241 3.48982 R2 2.55033 0.00007 -0.00006 0.00003 -0.00003 2.55030 R3 3.08402 -0.00224 -0.00735 0.00455 -0.00280 3.08122 R4 3.03279 -0.00381 -0.00696 0.00156 -0.00541 3.02739 R5 3.05747 -0.00256 -0.00825 0.00540 -0.00284 3.05463 R6 2.77738 -0.00075 -0.00041 -0.00086 -0.00127 2.77611 R7 3.08158 -0.00230 -0.00756 0.00467 -0.00289 3.07869 R8 3.02036 -0.00249 -0.00689 0.00169 -0.00520 3.01516 R9 3.05689 -0.00322 -0.00881 0.00401 -0.00480 3.05209 R10 2.78637 -0.00086 -0.00019 -0.00130 -0.00149 2.78489 R11 3.04181 -0.00250 -0.00746 0.00166 -0.00581 3.03600 R12 3.04683 -0.00301 -0.00834 0.00403 -0.00430 3.04253 R13 3.05621 -0.00332 -0.00885 0.00222 -0.00663 3.04958 R14 2.79983 -0.00124 0.00012 -0.00105 -0.00093 2.79890 R15 2.74624 -0.00141 -0.00657 0.00454 -0.00204 2.74420 R16 2.73333 -0.00172 -0.00591 0.00179 -0.00412 2.72921 R17 2.72330 0.00003 -0.00539 0.00532 -0.00007 2.72323 R18 1.83963 -0.00153 -0.00401 -0.00232 -0.00633 1.83330 R19 1.84086 -0.00164 -0.00404 -0.00259 -0.00663 1.83424 R20 1.83929 -0.00150 -0.00382 -0.00208 -0.00591 1.83339 R21 1.83943 -0.00146 -0.00387 -0.00247 -0.00634 1.83309 R22 2.68069 -0.00136 -0.00086 -0.01216 -0.01301 2.66768 R23 1.84585 0.00102 -0.00033 0.00368 0.00336 1.84921 R24 2.65639 -0.00024 0.00145 -0.00112 0.00033 2.65672 R25 1.83182 -0.00002 0.00022 0.00014 0.00036 1.83219 R26 2.67825 0.00026 0.00166 0.00632 0.00786 2.68611 R27 2.71412 0.00013 -0.00000 0.00498 0.00471 2.71883 R28 2.32899 -0.00000 -0.00006 0.00152 0.00146 2.33045 R29 2.31079 0.00014 0.00051 0.00096 0.00147 2.31226 R30 2.75949 -0.00129 -0.00455 -0.00276 -0.00731 2.75218 R31 2.56503 -0.00226 -0.00161 -0.00438 -0.00599 2.55904 R32 1.90703 -0.00141 -0.00230 -0.00274 -0.00504 1.90199 R33 2.75310 -0.00116 -0.00382 -0.00416 -0.00798 2.74511 R34 2.59251 -0.00163 -0.00159 -0.00274 -0.00433 2.58818 R35 1.90970 -0.00097 -0.00194 -0.00208 -0.00402 1.90568 R36 2.55489 -0.00042 -0.00093 -0.00231 -0.00324 2.55166 R37 1.90724 -0.00078 -0.00240 -0.00217 -0.00456 1.90267 R38 1.90617 -0.00074 -0.00234 -0.00207 -0.00441 1.90176 R39 2.72313 0.00105 -0.00051 0.00046 -0.00005 2.72308 R40 2.62651 0.00013 -0.00204 -0.00411 -0.00616 2.62036 R41 2.62270 -0.00036 -0.00118 -0.00191 -0.00312 2.61958 R42 2.62005 -0.00063 -0.00182 -0.00310 -0.00489 2.61515 R43 2.46955 0.00011 0.00094 0.00168 0.00261 2.47216 R44 2.54294 0.00049 -0.00084 0.00073 -0.00013 2.54281 R45 2.53400 -0.00022 0.00060 -0.00005 0.00057 2.53458 R46 2.53286 0.00105 -0.00085 0.00127 0.00044 2.53330 R47 2.52752 0.00061 -0.00108 0.00064 -0.00040 2.52712 R48 2.93813 0.00026 -0.00505 0.00267 -0.00238 2.93575 R49 2.93173 -0.00330 -0.00158 0.00454 0.00296 2.93468 R50 2.91067 0.00007 0.00032 -0.00537 -0.00505 2.90562 R51 2.91672 0.00087 0.00088 -0.00003 0.00085 2.91757 R52 2.93910 0.00077 -0.00420 0.00080 -0.00340 2.93570 R53 2.09063 0.00071 -0.00030 0.00377 0.00347 2.09410 R54 2.89709 -0.00008 0.00084 0.00111 0.00196 2.89905 R55 2.06572 0.00003 0.00024 -0.00022 0.00002 2.06574 R56 2.06927 -0.00006 0.00020 -0.00038 -0.00018 2.06909 R57 2.06984 -0.00001 0.00059 -0.00084 -0.00024 2.06959 R58 2.06041 0.00022 0.00123 0.00003 0.00126 2.06167 R59 2.07283 -0.00004 -0.00012 -0.00083 -0.00095 2.07188 R60 2.06317 0.00000 0.00028 -0.00023 0.00005 2.06321 R61 2.89800 -0.00009 0.00180 0.00144 0.00324 2.90124 R62 2.07627 0.00006 0.00004 -0.00043 -0.00040 2.07587 R63 2.06500 0.00008 -0.00006 -0.00050 -0.00056 2.06444 R64 2.86342 0.00047 0.00057 0.00117 0.00174 2.86516 R65 2.06690 0.00014 0.00050 -0.00017 0.00034 2.06723 R66 2.06967 0.00000 0.00027 -0.00078 -0.00051 2.06916 R67 2.90064 -0.00086 -0.00384 -0.00331 -0.00715 2.89348 R68 2.07341 -0.00007 0.00013 -0.00093 -0.00080 2.07261 R69 2.07124 0.00007 -0.00004 -0.00016 -0.00020 2.07105 R70 2.06808 0.00007 -0.00021 0.00133 0.00111 2.06919 R71 2.06601 0.00045 0.00091 -0.00169 -0.00079 2.06522 R72 2.06964 -0.00006 -0.00061 0.00028 -0.00033 2.06931 R73 2.07266 0.00019 0.00019 0.00046 0.00065 2.07331 R74 2.06381 0.00024 -0.00092 -0.00092 -0.00184 2.06196 R75 2.07000 -0.00068 0.00053 0.00168 0.00221 2.07221 R76 2.91227 0.00011 -0.00051 -0.00169 -0.00198 2.91029 R77 2.07957 -0.00019 -0.00027 -0.00192 -0.00219 2.07738 R78 2.94450 -0.00062 -0.00170 -0.00720 -0.00897 2.93553 R79 2.07141 0.00001 -0.00013 -0.00134 -0.00147 2.06994 R80 2.90392 0.00029 -0.00132 -0.01285 -0.01396 2.88996 R81 2.07037 -0.00030 0.00014 -0.00026 -0.00012 2.07025 R82 2.06653 0.00009 0.00030 0.00016 0.00045 2.06698 R83 2.66713 0.00027 0.00003 -0.00014 -0.00015 2.66699 R84 2.64069 0.00008 0.00039 0.00031 0.00072 2.64140 R85 2.04752 -0.00045 -0.00182 -0.00273 -0.00456 2.04296 R86 2.05735 -0.00051 -0.00231 -0.00298 -0.00530 2.05206 A1 1.68278 -0.00027 -0.00240 0.00108 -0.00132 1.68146 A2 1.76630 0.00024 0.00057 -0.00091 -0.00084 1.76547 A3 1.73240 0.00054 0.00535 -0.00351 0.00171 1.73412 A4 2.04447 0.00013 -0.00123 0.00155 0.00032 2.04479 A5 1.86986 -0.00031 -0.00021 0.00516 0.00449 1.87435 A6 1.96785 -0.00037 -0.00095 0.00197 0.00075 1.96860 A7 2.04804 -0.00013 -0.00137 -0.00405 -0.00549 2.04255 A8 1.76485 0.00014 0.00302 -0.01339 -0.01121 1.75363 A9 1.74778 0.00026 0.00068 0.00358 0.00366 1.75144 A10 2.03425 -0.00024 -0.00021 0.00093 0.00082 2.03506 A11 1.77720 -0.00002 -0.00065 0.00551 0.00425 1.78145 A12 2.06158 0.00019 0.00108 0.00055 0.00169 2.06328 A13 2.02854 -0.00026 -0.00211 0.00218 0.00026 2.02880 A14 1.76997 0.00007 0.00233 0.00295 0.00400 1.77397 A15 1.78445 0.00039 0.00156 0.00013 0.00046 1.78491 A16 2.03328 0.00009 0.00009 -0.00589 -0.00547 2.02781 A17 1.78037 0.00025 0.00086 0.00225 0.00163 1.78201 A18 2.03994 -0.00036 -0.00230 0.00150 -0.00065 2.03929 A19 2.01514 -0.00031 0.00089 -0.00001 0.00108 2.01622 A20 2.34666 -0.00414 -0.00526 -0.04283 -0.04810 2.29856 A21 2.13496 -0.00030 0.00839 -0.00180 0.00660 2.14156 A22 2.07992 0.00002 0.00995 0.00013 0.01008 2.09000 A23 2.09139 -0.00221 0.00865 -0.02306 -0.01441 2.07698 A24 1.95322 -0.00048 0.00601 -0.00684 -0.00083 1.95238 A25 1.93059 -0.00053 0.00613 -0.00446 0.00167 1.93226 A26 1.94442 -0.00026 0.00346 -0.00410 -0.00063 1.94379 A27 1.92309 -0.00018 0.00391 -0.00301 0.00091 1.92400 A28 1.81751 0.00065 0.00127 -0.00639 -0.00513 1.81239 A29 1.87395 -0.00012 -0.00132 -0.00056 -0.00188 1.87207 A30 1.87739 0.00028 0.00022 0.00960 0.00910 1.88648 A31 2.14063 -0.00097 0.00321 0.00194 0.00516 2.14579 A32 2.06358 0.00038 -0.00241 -0.00031 -0.00270 2.06087 A33 2.07835 0.00059 -0.00094 -0.00145 -0.00238 2.07597 A34 2.13722 -0.00027 0.00278 0.00007 0.00232 2.13954 A35 2.05822 0.00007 -0.00139 -0.00052 -0.00244 2.05578 A36 2.08755 0.00020 -0.00128 -0.00035 -0.00216 2.08540 A37 2.07983 0.00007 0.00026 0.00162 0.00188 2.08171 A38 2.10194 -0.00004 0.00001 -0.00117 -0.00115 2.10079 A39 2.10085 -0.00003 -0.00024 -0.00056 -0.00080 2.10005 A40 2.25313 0.00100 -0.00154 0.00660 0.00525 2.25838 A41 2.18151 -0.00067 0.00085 -0.00783 -0.00685 2.17466 A42 1.84205 -0.00033 0.00115 -0.00056 0.00068 1.84273 A43 1.80953 0.00030 0.00054 -0.00087 -0.00034 1.80919 A44 2.06255 0.00015 0.00042 -0.00010 0.00031 2.06286 A45 1.94564 0.00066 0.00045 0.00290 0.00345 1.94909 A46 1.83356 -0.00144 -0.00604 -0.00220 -0.00821 1.82536 A47 1.94663 0.00000 0.00068 -0.00765 -0.00688 1.93975 A48 1.94397 0.00180 -0.00079 0.01482 0.01401 1.95798 A49 1.90628 0.00030 -0.00371 0.01052 0.00668 1.91296 A50 1.87832 -0.00036 0.00634 -0.00226 0.00399 1.88231 A51 1.94980 -0.00040 0.00347 -0.01226 -0.00906 1.94074 A52 1.89358 -0.00187 -0.00640 -0.00725 -0.01368 1.87990 A53 1.84332 -0.00025 0.00360 0.00271 0.00602 1.84934 A54 1.91478 0.00024 -0.00085 0.00909 0.00816 1.92293 A55 2.12528 0.00221 -0.00126 -0.00952 -0.01079 2.11449 A56 1.87283 -0.00047 0.00178 0.00090 0.00283 1.87566 A57 1.80718 0.00017 0.00355 0.00664 0.01016 1.81734 A58 1.89820 -0.00002 0.00093 0.00259 0.00351 1.90172 A59 1.91870 -0.00001 -0.00037 0.00008 -0.00032 1.91838 A60 1.90644 0.00008 0.00007 0.00014 0.00016 1.90660 A61 1.91131 0.00005 -0.00003 -0.00268 -0.00269 1.90862 A62 1.92924 -0.00013 -0.00020 -0.00028 -0.00048 1.92875 A63 1.89999 0.00002 -0.00029 0.00014 -0.00018 1.89980 A64 1.90189 -0.00283 0.00423 -0.00413 0.00007 1.90196 A65 1.88531 0.00149 0.00715 0.00144 0.00855 1.89386 A66 1.90616 0.00114 -0.00561 -0.00383 -0.00943 1.89673 A67 1.93153 0.00050 0.00053 0.00275 0.00328 1.93480 A68 1.93899 -0.00017 -0.00378 0.00424 0.00048 1.93947 A69 1.89905 -0.00005 -0.00237 -0.00062 -0.00294 1.89611 A70 1.95178 -0.00047 -0.00212 -0.00027 -0.00242 1.94935 A71 1.91037 -0.00004 0.00093 -0.00060 0.00028 1.91065 A72 1.85936 0.00023 0.00215 0.00357 0.00572 1.86508 A73 1.92517 0.00024 -0.00018 0.00044 0.00017 1.92534 A74 1.92335 0.00011 0.00062 -0.00252 -0.00185 1.92150 A75 1.89184 -0.00006 -0.00118 -0.00055 -0.00173 1.89011 A76 1.95191 -0.00014 -0.00396 0.00322 -0.00078 1.95113 A77 1.90419 0.00016 0.00121 0.00168 0.00285 1.90704 A78 1.84101 -0.00017 0.00356 -0.00119 0.00239 1.84340 A79 1.92981 0.00000 0.00046 -0.00131 -0.00093 1.92888 A80 1.94402 0.00012 -0.00049 -0.00243 -0.00298 1.94104 A81 1.88980 0.00004 -0.00036 0.00005 -0.00031 1.88949 A82 1.87930 -0.00045 0.00242 -0.00585 -0.00346 1.87585 A83 1.90645 -0.00008 0.00202 -0.00543 -0.00337 1.90308 A84 1.91343 0.00030 -0.00117 0.00452 0.00325 1.91668 A85 1.93860 0.00062 -0.00195 0.00505 0.00316 1.94176 A86 1.90488 -0.00031 -0.00069 -0.00114 -0.00184 1.90305 A87 1.92064 -0.00010 -0.00059 0.00272 0.00218 1.92282 A88 2.05969 0.00015 -0.00084 -0.00072 -0.00154 2.05815 A89 1.92645 -0.00021 -0.00017 -0.00045 -0.00059 1.92586 A90 1.91354 0.00002 -0.00136 -0.00179 -0.00314 1.91040 A91 1.83976 0.00020 0.00379 0.00153 0.00532 1.84508 A92 1.86197 -0.00020 -0.00153 -0.00035 -0.00188 1.86009 A93 1.85005 0.00004 0.00027 0.00225 0.00249 1.85254 A94 1.92046 0.00026 -0.00047 0.00020 -0.00031 1.92015 A95 1.92474 0.00021 -0.00032 0.00242 0.00206 1.92680 A96 1.95911 -0.00071 0.00129 -0.01311 -0.01182 1.94728 A97 1.90034 -0.00027 -0.00073 0.00063 -0.00017 1.90018 A98 1.87617 0.00041 -0.00077 0.00655 0.00576 1.88193 A99 1.88131 0.00010 0.00110 0.00375 0.00486 1.88618 A100 1.93566 0.00051 -0.00026 0.00486 0.00454 1.94019 A101 1.91500 -0.00010 0.00188 -0.00921 -0.00735 1.90765 A102 1.98851 0.00054 -0.00101 0.00927 0.00819 1.99670 A103 1.88271 -0.00021 0.00023 0.00334 0.00358 1.88629 A104 1.87082 -0.00010 -0.00080 0.00997 0.00906 1.87989 A105 1.86696 -0.00071 0.00003 -0.01883 -0.01883 1.84812 A106 1.91575 -0.00010 0.00003 -0.00142 -0.00134 1.91441 A107 1.80791 -0.00039 0.00146 -0.00393 -0.00240 1.80551 A108 1.94739 0.00008 -0.00144 -0.00392 -0.00541 1.94197 A109 2.01560 0.00088 -0.00222 0.00382 0.00153 2.01713 A110 1.86526 -0.00030 0.00074 -0.00114 -0.00047 1.86480 A111 1.91348 -0.00017 0.00157 0.00633 0.00771 1.92119 A112 1.91255 0.00012 0.00095 0.00069 0.00176 1.91431 A113 1.86171 0.00010 0.00017 0.00014 0.00001 1.86172 A114 1.91526 -0.00018 0.00049 -0.00341 -0.00283 1.91243 A115 1.97492 -0.00038 -0.00225 -0.00142 -0.00356 1.97136 A116 1.90161 0.00030 -0.00045 -0.00297 -0.00347 1.89814 A117 1.89709 0.00003 0.00114 0.00696 0.00815 1.90524 A118 2.00854 -0.00022 -0.00065 0.00495 0.00398 2.01253 A119 1.96454 0.00018 -0.00126 0.00666 0.00530 1.96984 A120 1.95993 -0.00004 -0.00135 -0.00242 -0.00371 1.95622 A121 1.76641 0.00024 0.00224 -0.00471 -0.00222 1.76419 A122 1.87189 -0.00006 0.00069 -0.00538 -0.00474 1.86714 A123 1.87848 -0.00009 0.00104 0.00020 0.00117 1.87965 A124 1.93725 -0.00005 -0.00049 -0.00965 -0.01018 1.92706 A125 1.89704 0.00037 0.00198 -0.00139 0.00060 1.89765 A126 1.89957 -0.00014 0.00069 0.00447 0.00534 1.90491 A127 1.80025 -0.00006 0.00068 -0.00244 -0.00194 1.79831 A128 1.98286 -0.00005 -0.00200 0.00620 0.00401 1.98687 A129 1.94415 -0.00004 -0.00060 0.00206 0.00151 1.94566 A130 2.13969 -0.00197 -0.00221 0.00081 -0.00213 2.13755 A131 2.02846 -0.00044 0.00338 0.00616 0.00878 2.03725 A132 2.11501 0.00240 -0.00102 -0.00732 -0.00908 2.10592 A133 2.14256 0.00021 -0.00117 -0.00042 -0.00160 2.14097 A134 2.09745 0.00014 -0.00093 0.00282 0.00189 2.09934 A135 2.04312 -0.00035 0.00209 -0.00245 -0.00036 2.04276 A136 2.07541 -0.00008 0.00094 0.00038 0.00134 2.07676 A137 2.13293 -0.00010 -0.00057 -0.00019 -0.00073 2.13219 A138 2.07484 0.00018 -0.00037 -0.00019 -0.00061 2.07423 A139 2.24877 0.00040 0.00061 0.00236 0.00295 2.25172 A140 1.82859 0.00032 -0.00023 0.00135 0.00109 1.82968 A141 2.20523 -0.00072 -0.00038 -0.00383 -0.00424 2.20099 A142 2.30652 0.00013 -0.00006 -0.00196 -0.00203 2.30449 A143 1.94903 -0.00034 -0.00023 -0.00041 -0.00060 1.94843 A144 2.02762 0.00021 0.00030 0.00235 0.00258 2.03020 A145 1.99527 0.00006 -0.00119 0.00052 -0.00070 1.99457 A146 2.10095 -0.00009 0.00247 0.00211 0.00461 2.10556 A147 2.18692 0.00004 -0.00130 -0.00259 -0.00386 2.18306 A148 2.25036 -0.00048 -0.00045 -0.00113 -0.00153 2.24883 A149 2.01269 0.00017 -0.00009 0.00059 0.00048 2.01317 A150 2.02013 0.00031 0.00054 0.00054 0.00106 2.02119 D1 3.11600 0.00006 -0.00090 -0.01193 -0.01284 3.10315 D2 1.02350 0.00001 -0.00127 -0.01030 -0.01152 1.01198 D3 -1.06020 -0.00006 -0.00054 -0.01061 -0.01120 -1.07140 D4 2.70399 -0.00100 -0.00066 -0.05611 -0.05658 2.64741 D5 0.78990 -0.00089 -0.00095 -0.06036 -0.06155 0.72835 D6 -1.43261 -0.00122 -0.00269 -0.05343 -0.05607 -1.48868 D7 -0.89473 -0.00021 -0.00489 0.00040 -0.00444 -0.89917 D8 0.91093 0.00038 0.00067 -0.00230 -0.00164 0.90928 D9 -3.09322 -0.00032 -0.00271 -0.00196 -0.00470 -3.09792 D10 3.13118 0.00161 -0.00945 0.10556 0.09653 -3.05548 D11 1.30126 0.00124 -0.01064 0.10652 0.09567 1.39693 D12 -0.93192 0.00212 -0.00722 0.10240 0.09499 -0.83693 D13 -1.26767 -0.00193 0.00716 -0.10641 -0.09886 -1.36653 D14 -3.08838 -0.00201 0.00886 -0.10992 -0.10155 3.09325 D15 0.99139 -0.00174 0.01070 -0.11591 -0.10513 0.88626 D16 2.72140 -0.00054 0.00554 -0.02521 -0.02009 2.70131 D17 -1.76460 -0.00024 0.00497 -0.02355 -0.01813 -1.78272 D18 0.47983 -0.00047 0.00265 -0.01558 -0.01295 0.46688 D19 -1.52890 -0.00037 0.00528 -0.04133 -0.03541 -1.56430 D20 2.94360 -0.00058 0.00456 -0.02952 -0.02560 2.91800 D21 0.67837 -0.00063 0.00473 -0.03621 -0.03148 0.64688 D22 -2.97267 -0.00146 0.00151 -0.08470 -0.08423 -3.05690 D23 -1.13784 -0.00107 -0.00085 -0.08146 -0.08125 -1.21910 D24 1.07604 -0.00111 0.00218 -0.08517 -0.08301 0.99303 D25 -1.41978 -0.00031 0.00117 -0.02858 -0.02648 -1.44626 D26 3.02536 -0.00081 0.00246 -0.03014 -0.02852 2.99683 D27 0.81039 -0.00038 0.00214 -0.03287 -0.03080 0.77959 D28 2.67408 0.00003 0.00036 -0.00217 -0.00276 2.67133 D29 -1.78238 0.00028 -0.00041 0.00163 0.00207 -1.78030 D30 0.44855 -0.00018 -0.00217 0.00526 0.00319 0.45173 D31 -3.05395 0.00053 0.00175 0.00651 0.00825 -3.04570 D32 1.12986 0.00069 -0.00554 0.00474 -0.00083 1.12903 D33 -0.93295 -0.00074 -0.00371 0.00679 0.00311 -0.92984 D34 -3.12095 -0.00015 0.00142 0.01604 0.01746 -3.10349 D35 -1.01396 0.00029 0.00177 0.01552 0.01728 -0.99668 D36 1.09185 0.00031 0.00157 0.01828 0.01986 1.11171 D37 -1.44421 -0.00040 0.00979 -0.10025 -0.09035 -1.53456 D38 2.87077 -0.00050 0.00845 -0.09146 -0.08305 2.78772 D39 0.75047 -0.00060 0.00739 -0.09583 -0.08852 0.66195 D40 -2.86190 -0.00027 -0.00622 0.14934 0.14313 -2.71878 D41 -0.55700 0.00106 -0.00960 0.13440 0.12470 -0.43230 D42 1.38036 0.00123 -0.00434 0.14734 0.14309 1.52345 D43 1.53951 0.00002 -0.01610 0.06673 0.05057 1.59009 D44 -2.73190 0.00032 -0.01467 0.06874 0.05423 -2.67767 D45 -0.60864 0.00030 -0.01507 0.07211 0.05693 -0.55171 D46 -2.86219 -0.00039 0.00797 0.03674 0.04471 -2.81748 D47 -0.70037 0.00037 0.00621 0.03819 0.04439 -0.65598 D48 1.35667 -0.00001 0.00799 0.04150 0.04948 1.40615 D49 2.52972 -0.00060 -0.00082 -0.08101 -0.08180 2.44792 D50 0.38593 -0.00027 0.00130 -0.07978 -0.07852 0.30740 D51 -1.66612 -0.00026 -0.00041 -0.08632 -0.08670 -1.75283 D52 -2.11676 0.00013 0.00273 0.01813 0.02086 -2.09591 D53 2.02598 0.00011 0.00412 0.01647 0.02057 2.04654 D54 -0.00078 0.00008 0.00204 0.01623 0.01831 0.01753 D55 0.98624 0.00017 -0.00008 0.02356 0.02347 1.00971 D56 -1.15420 0.00016 0.00131 0.02190 0.02318 -1.13102 D57 3.10223 0.00013 -0.00077 0.02166 0.02092 3.12315 D58 0.01747 -0.00086 -0.03343 -0.01099 -0.04431 -0.02683 D59 -3.11566 0.00064 -0.01547 0.04062 0.02505 -3.09061 D60 -3.08522 -0.00090 -0.03056 -0.01648 -0.04694 -3.13216 D61 0.06483 0.00059 -0.01260 0.03513 0.02242 0.08725 D62 1.88797 -0.00044 -0.00334 -0.07538 -0.07879 1.80918 D63 -2.25643 -0.00048 -0.00464 -0.07542 -0.08002 -2.33645 D64 -0.21443 -0.00045 -0.00437 -0.07442 -0.07877 -0.29320 D65 -1.23230 -0.00013 0.00682 -0.03096 -0.02420 -1.25650 D66 0.90648 -0.00017 0.00552 -0.03099 -0.02543 0.88106 D67 2.94848 -0.00013 0.00578 -0.03000 -0.02418 2.92431 D68 -0.01373 0.00039 0.03490 0.02512 0.05999 0.04626 D69 3.13834 0.00016 0.03536 0.03070 0.06603 -3.07881 D70 3.10620 0.00007 0.02450 -0.02003 0.00450 3.11070 D71 -0.02492 -0.00016 0.02496 -0.01444 0.01055 -0.01437 D72 -0.02211 0.00006 0.00276 0.00082 0.00359 -0.01852 D73 3.12259 0.00002 0.00341 0.00091 0.00431 3.12690 D74 -3.12792 0.00005 0.00154 0.00424 0.00579 -3.12213 D75 0.01677 0.00001 0.00219 0.00433 0.00651 0.02329 D76 1.29575 0.00020 -0.00726 0.07108 0.06386 1.35961 D77 -0.73933 0.00021 -0.00780 0.07467 0.06691 -0.67242 D78 -2.87292 0.00007 -0.00847 0.06485 0.05630 -2.81662 D79 -1.70548 0.00025 -0.01714 0.09050 0.07341 -1.63207 D80 2.54263 0.00025 -0.01768 0.09409 0.07646 2.61908 D81 0.40904 0.00012 -0.01835 0.08428 0.06585 0.47488 D82 0.13327 0.00009 -0.00180 0.02152 0.01950 0.15277 D83 -3.04404 0.00042 -0.00394 0.01794 0.01390 -3.03014 D84 -3.12756 0.00001 0.00647 0.00441 0.01077 -3.11679 D85 -0.02169 0.00034 0.00433 0.00083 0.00517 -0.01652 D86 3.05209 -0.00029 0.00301 -0.01624 -0.01344 3.03866 D87 -0.09932 0.00004 0.00637 -0.01222 -0.00600 -0.10532 D88 0.02344 -0.00035 -0.00500 -0.00127 -0.00627 0.01717 D89 -3.12797 -0.00003 -0.00164 0.00274 0.00116 -3.12681 D90 3.13386 -0.00000 -0.00129 -0.00527 -0.00661 3.12725 D91 -0.00124 0.00005 -0.00019 -0.00051 -0.00070 -0.00194 D92 -0.01382 0.00019 0.00323 0.00110 0.00433 -0.00948 D93 3.13816 -0.00016 -0.00028 -0.00318 -0.00354 3.13461 D94 -3.13022 -0.00004 0.00089 0.00168 0.00258 -3.12764 D95 0.00838 -0.00000 0.00027 0.00159 0.00188 0.01026 D96 -0.00555 0.00002 -0.00054 -0.00238 -0.00288 -0.00843 D97 3.13485 0.00006 -0.00150 -0.00164 -0.00312 3.13173 D98 3.11533 0.00030 0.00107 -0.00505 -0.00407 3.11127 D99 0.01663 -0.00012 0.00334 -0.00088 0.00249 0.01912 D100 -0.00654 0.00003 -0.00124 0.00189 0.00066 -0.00589 D101 3.13625 -0.00000 -0.00028 0.00115 0.00090 3.13714 D102 -0.89713 0.00072 -0.00959 0.06720 0.05767 -0.83946 D103 -3.03952 0.00110 -0.00738 0.07782 0.07032 -2.96920 D104 1.17054 -0.00026 -0.01302 0.07457 0.06152 1.23206 D105 1.16596 0.00023 -0.01730 0.07448 0.05730 1.22327 D106 -0.97643 0.00060 -0.01510 0.08510 0.06995 -0.90648 D107 -3.04955 -0.00075 -0.02074 0.08185 0.06115 -2.98840 D108 -2.92568 0.00107 -0.01313 0.06382 0.05076 -2.87492 D109 1.21511 0.00145 -0.01093 0.07444 0.06341 1.27852 D110 -0.85801 0.00009 -0.01657 0.07119 0.05461 -0.80341 D111 -3.05232 -0.00109 -0.11857 -0.01311 -0.13173 3.09913 D112 -0.98167 -0.00072 -0.10695 -0.01225 -0.11922 -1.10089 D113 1.12996 -0.00056 -0.11201 -0.00833 -0.12039 1.00956 D114 1.14071 -0.00045 -0.11433 -0.00825 -0.12247 1.01824 D115 -3.07182 -0.00008 -0.10271 -0.00739 -0.10995 3.10141 D116 -0.96019 0.00008 -0.10777 -0.00347 -0.11113 -1.07132 D117 -0.97911 0.00008 -0.11954 0.00179 -0.11784 -1.09696 D118 1.09154 0.00045 -0.10792 0.00265 -0.10533 0.98621 D119 -3.08002 0.00060 -0.11298 0.00657 -0.10650 3.09666 D120 -0.89257 0.00112 0.00657 0.02113 0.02772 -0.86485 D121 -2.98923 0.00116 0.00815 0.01868 0.02681 -2.96241 D122 1.19598 0.00136 0.00610 0.02098 0.02709 1.22307 D123 1.12639 -0.00045 -0.00265 0.02040 0.01777 1.14416 D124 -0.97027 -0.00041 -0.00107 0.01795 0.01686 -0.95341 D125 -3.06825 -0.00021 -0.00312 0.02025 0.01714 -3.05111 D126 -3.08088 -0.00094 0.00458 0.01682 0.02140 -3.05947 D127 1.10565 -0.00091 0.00616 0.01437 0.02050 1.12615 D128 -0.99233 -0.00071 0.00411 0.01667 0.02078 -0.97155 D129 0.87280 -0.00063 0.01348 -0.14696 -0.13347 0.73933 D130 2.95098 -0.00064 0.01478 -0.14567 -0.13091 2.82007 D131 -1.23977 -0.00127 0.01543 -0.17022 -0.15483 -1.39460 D132 -1.12817 0.00034 0.01740 -0.15086 -0.13344 -1.26161 D133 0.95001 0.00034 0.01870 -0.14957 -0.13088 0.81913 D134 3.04244 -0.00029 0.01935 -0.17413 -0.15480 2.88765 D135 3.06258 0.00044 0.01621 -0.15505 -0.13879 2.92378 D136 -1.14243 0.00043 0.01751 -0.15376 -0.13624 -1.27866 D137 0.95001 -0.00019 0.01816 -0.17831 -0.16015 0.78985 D138 0.59555 0.00052 0.01795 -0.16790 -0.14980 0.44575 D139 -2.55398 -0.00089 0.00100 -0.21639 -0.21536 -2.76933 D140 2.76132 -0.00066 0.01138 -0.18270 -0.17127 2.59004 D141 -0.38821 -0.00207 -0.00556 -0.23119 -0.23683 -0.62504 D142 -1.41697 0.00029 0.01614 -0.18191 -0.16578 -1.58275 D143 1.71669 -0.00113 -0.00081 -0.23040 -0.23133 1.48535 D144 3.09273 -0.00011 0.00008 -0.01283 -0.01276 3.07996 D145 0.96241 0.00009 0.00061 -0.01219 -0.01158 0.95084 D146 -1.12581 -0.00005 0.00181 -0.01019 -0.00837 -1.13417 D147 -1.09338 -0.00010 0.00012 -0.01276 -0.01264 -1.10602 D148 3.05949 0.00010 0.00065 -0.01212 -0.01145 3.04804 D149 0.97127 -0.00004 0.00186 -0.01012 -0.00824 0.96303 D150 0.99984 -0.00013 -0.00039 -0.01446 -0.01487 0.98497 D151 -1.13048 0.00008 0.00014 -0.01382 -0.01368 -1.14416 D152 3.06449 -0.00007 0.00135 -0.01182 -0.01048 3.05401 D153 -3.14011 -0.00028 -0.00388 -0.00379 -0.00769 3.13539 D154 -1.02399 -0.00007 0.00053 -0.00263 -0.00211 -1.02611 D155 1.00769 -0.00014 -0.00005 -0.00123 -0.00130 1.00639 D156 -1.01432 -0.00017 -0.00489 -0.00035 -0.00524 -1.01956 D157 1.10179 0.00003 -0.00047 0.00081 0.00034 1.10212 D158 3.13347 -0.00003 -0.00106 0.00222 0.00115 3.13463 D159 1.08781 -0.00005 -0.00546 -0.00279 -0.00823 1.07958 D160 -3.07926 0.00015 -0.00104 -0.00163 -0.00265 -3.08192 D161 -1.04758 0.00009 -0.00163 -0.00022 -0.00183 -1.04941 D162 1.06525 0.00009 0.00498 -0.04157 -0.03652 1.02872 D163 3.14038 0.00005 0.00438 -0.04183 -0.03759 3.10279 D164 -1.03045 0.00005 0.00404 -0.03601 -0.03202 -1.06247 D165 -1.02142 0.00010 0.00206 -0.03425 -0.03210 -1.05351 D166 1.05372 0.00007 0.00146 -0.03452 -0.03316 1.02055 D167 -3.11712 0.00006 0.00111 -0.02870 -0.02759 3.13848 D168 3.14112 0.00003 0.00436 -0.04015 -0.03564 3.10548 D169 -1.06694 -0.00001 0.00377 -0.04041 -0.03670 -1.10364 D170 1.04541 -0.00002 0.00342 -0.03459 -0.03113 1.01428 D171 3.06206 -0.00040 0.00312 -0.05180 -0.04868 3.01338 D172 -0.08973 -0.00017 0.00266 -0.05725 -0.05460 -0.14432 D173 0.90200 -0.00038 0.00071 -0.05196 -0.05123 0.85078 D174 -2.24979 -0.00015 0.00025 -0.05741 -0.05714 -2.30692 D175 -1.05977 -0.00043 -0.00052 -0.05502 -0.05556 -1.11533 D176 2.07162 -0.00020 -0.00098 -0.06047 -0.06147 2.01015 D177 2.84525 0.00004 -0.01104 0.02897 0.01791 2.86316 D178 0.72225 -0.00023 -0.01054 0.02143 0.01084 0.73309 D179 -1.24355 -0.00022 -0.01286 0.02504 0.01209 -1.23146 D180 -1.34288 0.00014 -0.01119 0.02661 0.01544 -1.32743 D181 2.81731 -0.00013 -0.01068 0.01907 0.00837 2.82568 D182 0.85151 -0.00012 -0.01301 0.02268 0.00962 0.86114 D183 0.76476 0.00024 -0.01078 0.03265 0.02186 0.78662 D184 -1.35824 -0.00003 -0.01028 0.02510 0.01479 -1.34344 D185 2.95915 -0.00002 -0.01261 0.02871 0.01604 2.97519 D186 -1.94463 -0.00014 -0.01030 0.09778 0.08750 -1.85713 D187 0.08417 0.00023 -0.00790 0.09051 0.08264 0.16681 D188 2.19115 0.00012 -0.00935 0.09472 0.08535 2.27651 D189 2.23428 -0.00012 -0.01024 0.09769 0.08745 2.32173 D190 -2.02010 0.00025 -0.00785 0.09041 0.08258 -1.93752 D191 0.08688 0.00014 -0.00929 0.09462 0.08530 0.17217 D192 0.11937 -0.00027 -0.00900 0.09748 0.08845 0.20782 D193 2.14818 0.00009 -0.00661 0.09020 0.08359 2.23176 D194 -2.02803 -0.00001 -0.00805 0.09441 0.08630 -1.94173 D195 -0.56811 -0.00007 0.01116 -0.08742 -0.07624 -0.64435 D196 -2.62533 -0.00014 0.01072 -0.07452 -0.06389 -2.68921 D197 1.52468 -0.00003 0.01338 -0.08151 -0.06829 1.45640 D198 1.58537 -0.00009 0.01085 -0.08104 -0.07014 1.51523 D199 -0.47184 -0.00016 0.01041 -0.06814 -0.05779 -0.52963 D200 -2.60502 -0.00004 0.01308 -0.07514 -0.06219 -2.66721 D201 -2.73702 -0.00008 0.01292 -0.08892 -0.07592 -2.81293 D202 1.48896 -0.00015 0.01248 -0.07602 -0.06357 1.42539 D203 -0.64422 -0.00003 0.01514 -0.08302 -0.06797 -0.71219 D204 0.00400 0.00003 0.00211 0.00412 0.00624 0.01024 D205 3.13886 -0.00002 0.00093 -0.00082 0.00010 3.13897 D206 -3.13449 -0.00001 0.00275 0.00422 0.00696 -3.12753 D207 0.00037 -0.00006 0.00157 -0.00072 0.00082 0.00120 D208 0.01495 -0.00025 -0.00270 -0.00022 -0.00294 0.01201 D209 -3.12127 -0.00021 -0.00177 0.00373 0.00197 -3.11931 D210 3.12200 0.00010 -0.00444 -0.00352 -0.00814 3.11386 D211 -0.01422 0.00014 -0.00351 0.00043 -0.00323 -0.01745 Item Value Threshold Converged? Maximum Force 0.004140 0.002500 NO RMS Force 0.000774 0.001667 YES Maximum Displacement 2.133021 0.010000 NO RMS Displacement 0.502281 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H36N7O16P3S)] Deg. of freedom 246 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 12.400756 2.348004 2.344606 2 15 0 -1.035587 -2.399343 -2.750755 3 15 0 -3.107290 -3.428662 -0.881159 4 15 0 -5.771766 -0.229028 4.178295 5 8 0 -1.624495 -3.330674 -1.548932 6 8 0 0.507284 -2.292995 -2.332759 7 8 0 -3.084932 -2.143942 0.064776 8 8 0 -5.171191 0.823653 3.123647 9 8 0 -1.738683 -0.996040 -2.364391 10 8 0 -2.871763 -4.628841 0.173653 11 8 0 -5.610750 0.572758 5.565171 12 8 0 -7.358681 -0.119392 3.906399 13 8 0 1.962159 -0.186184 0.740400 14 8 0 -5.729337 2.904391 1.537678 15 8 0 -3.144919 0.596765 0.532788 16 8 0 -1.220713 -2.882561 -4.125655 17 8 0 -4.239925 -3.590407 -1.810011 18 8 0 -5.208808 -1.598059 4.128013 19 8 0 4.337830 0.089587 1.672619 20 8 0 9.671214 0.153656 -1.316578 21 7 0 5.338907 -1.392764 0.276768 22 7 0 9.389818 -0.030955 0.934844 23 7 0 -2.064066 5.094368 -4.103702 24 7 0 -3.067273 2.815231 -0.208415 25 7 0 -1.570166 4.172161 -1.229124 26 7 0 -4.011702 3.832496 -4.006675 27 7 0 -4.685380 2.586293 -2.049490 28 6 0 2.481835 -1.760416 -0.989430 29 6 0 2.819177 -1.268343 0.444979 30 6 0 10.694071 1.871108 1.824788 31 6 0 0.934330 -1.889650 -1.004701 32 6 0 10.720235 0.435179 1.285421 33 6 0 6.702827 -1.029142 0.635340 34 6 0 -4.326475 -1.508826 0.440285 35 6 0 7.501366 -0.541405 -0.581830 36 6 0 2.924324 -0.734665 -2.045940 37 6 0 3.076063 -3.155008 -1.282133 38 6 0 -3.555546 1.927697 0.816441 39 6 0 -3.981369 -0.298977 1.286434 40 6 0 -5.087732 1.814709 0.923326 41 6 0 -5.231979 0.515590 1.717203 42 6 0 4.250949 -0.792806 0.815491 43 6 0 8.954972 -0.113803 -0.361253 44 6 0 -2.888275 4.276809 -3.414117 45 6 0 -3.550754 3.030013 -1.490159 46 6 0 -2.612913 3.875727 -2.089314 47 6 0 -1.876250 3.520869 -0.136629 48 6 0 -4.827011 3.034442 -3.301475 49 1 0 12.098193 3.612062 2.707826 50 1 0 -1.564108 -0.309834 -3.027578 51 1 0 -3.060948 -5.488118 -0.236210 52 1 0 -4.714416 0.480580 5.924824 53 1 0 -7.797761 -0.951654 4.141999 54 1 0 2.448071 0.317287 1.424493 55 1 0 -5.964352 3.532145 0.837162 56 1 0 5.206620 -2.101440 -0.425584 57 1 0 8.750472 -0.236967 1.687009 58 1 0 -2.296623 5.342636 -5.051347 59 1 0 -1.210107 5.425454 -3.686678 60 1 0 2.625521 -2.109886 1.139459 61 1 0 10.341305 2.546255 1.040763 62 1 0 10.020842 1.945551 2.685059 63 1 0 0.599125 -2.645965 -0.287032 64 1 0 0.458006 -0.939620 -0.758098 65 1 0 11.161193 -0.241827 2.026568 66 1 0 11.322525 0.386987 0.376046 67 1 0 7.197992 -1.892764 1.099757 68 1 0 6.609411 -0.242678 1.387801 69 1 0 -4.866852 -1.218244 -0.465388 70 1 0 -4.931854 -2.200140 1.035704 71 1 0 7.534659 -1.320469 -1.353107 72 1 0 6.989029 0.314695 -1.035385 73 1 0 2.948251 -3.827900 -0.425039 74 1 0 2.562095 0.262494 -1.774976 75 1 0 2.523960 -1.001637 -3.027160 76 1 0 4.015250 -0.684633 -2.126377 77 1 0 2.560395 -3.594477 -2.137438 78 1 0 4.140705 -3.147804 -1.544704 79 1 0 -3.135749 2.279955 1.769412 80 1 0 -3.446093 -0.635790 2.180780 81 1 0 -5.466289 1.630670 -0.088111 82 1 0 -6.180849 0.016745 1.499957 83 1 0 -1.282204 3.508678 0.766539 84 1 0 -5.724196 2.710952 -3.820701 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0591437 0.0187294 0.0185545 808 basis functions, 1584 primitive gaussians, 808 cartesian basis functions 200 alpha electrons 200 beta electrons nuclear repulsion energy 7414.7884319247 Hartrees. NAtoms= 84 NActive= 84 NUniq= 84 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) (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) (A) (A) (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= 9.98D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. EnCoef did 1 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -3831.25195345 A.U. after 15 cycles Convg = 0.8326D-08 -V/T = 2.0071 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.005966625 RMS 0.000877830 Step number 11 out of a maximum of 457 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.23D+00 RLast= 1.00D+00 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00129 0.00230 0.00231 0.00234 0.00248 Eigenvalues --- 0.00268 0.00345 0.00436 0.00504 0.00906 Eigenvalues --- 0.01064 0.01200 0.01335 0.01425 0.01601 Eigenvalues --- 0.01826 0.01857 0.01892 0.02096 0.02163 Eigenvalues --- 0.02174 0.02216 0.02217 0.02233 0.02261 Eigenvalues --- 0.02318 0.02336 0.02364 0.02372 0.02383 Eigenvalues --- 0.02404 0.02497 0.02544 0.02666 0.02850 Eigenvalues --- 0.02894 0.02900 0.03058 0.03167 0.03619 Eigenvalues --- 0.03752 0.03875 0.04343 0.04494 0.04513 Eigenvalues --- 0.04521 0.04780 0.04907 0.04988 0.05016 Eigenvalues --- 0.05073 0.05085 0.05231 0.05275 0.05293 Eigenvalues --- 0.05329 0.05352 0.05389 0.05397 0.05447 Eigenvalues --- 0.05474 0.05481 0.05487 0.05508 0.05517 Eigenvalues --- 0.05538 0.05547 0.05554 0.05596 0.05635 Eigenvalues --- 0.05660 0.05660 0.05723 0.05794 0.06090 Eigenvalues --- 0.06432 0.06695 0.06763 0.07578 0.08514 Eigenvalues --- 0.09472 0.09709 0.09811 0.09895 0.10520 Eigenvalues --- 0.10939 0.11550 0.11862 0.12887 0.12909 Eigenvalues --- 0.13100 0.13455 0.13560 0.13730 0.13764 Eigenvalues --- 0.13878 0.13893 0.14118 0.14263 0.14398 Eigenvalues --- 0.14780 0.14893 0.15559 0.15647 0.15732 Eigenvalues --- 0.15972 0.15995 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16003 0.16007 0.16014 0.16044 Eigenvalues --- 0.16095 0.16257 0.16337 0.16602 0.16790 Eigenvalues --- 0.17280 0.18438 0.19131 0.20148 0.20885 Eigenvalues --- 0.21294 0.21451 0.21593 0.21653 0.21716 Eigenvalues --- 0.21808 0.21976 0.22001 0.22014 0.22030 Eigenvalues --- 0.22037 0.22076 0.22190 0.22789 0.23222 Eigenvalues --- 0.23548 0.23829 0.24010 0.24544 0.24745 Eigenvalues --- 0.24887 0.24962 0.24991 0.24998 0.25000 Eigenvalues --- 0.25003 0.25010 0.25041 0.25145 0.25353 Eigenvalues --- 0.25393 0.25934 0.26017 0.26283 0.26757 Eigenvalues --- 0.27035 0.27134 0.27391 0.28036 0.28039 Eigenvalues --- 0.31400 0.33858 0.33958 0.34056 0.34126 Eigenvalues --- 0.34200 0.34221 0.34235 0.34262 0.34271 Eigenvalues --- 0.34286 0.34298 0.34345 0.34430 0.34458 Eigenvalues --- 0.34487 0.34528 0.34550 0.34571 0.34635 Eigenvalues --- 0.34673 0.34973 0.35408 0.36198 0.36379 Eigenvalues --- 0.38338 0.38567 0.39121 0.39770 0.39837 Eigenvalues --- 0.40976 0.41709 0.43211 0.43987 0.44137 Eigenvalues --- 0.45198 0.47912 0.49167 0.49505 0.50149 Eigenvalues --- 0.50525 0.50795 0.51279 0.51342 0.52033 Eigenvalues --- 0.52959 0.53380 0.55504 0.55650 0.56780 Eigenvalues --- 0.58791 0.61088 0.61127 0.61915 0.64272 Eigenvalues --- 0.64527 0.65397 0.69572 0.70765 0.76566 Eigenvalues --- 0.76802 0.77046 0.80754 0.89579 0.93209 Eigenvalues --- 0.93622 0.94203 0.95758 0.97681 0.99144 Eigenvalues --- 0.99263 0.99908 1.00568 1.00856 1.01335 Eigenvalues --- 1.024101000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.931 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.46518 -0.46518 Cosine: 0.931 > 0.500 Length: 1.075 GDIIS step was calculated using 2 of the last 11 vectors. Maximum step size ( 1.000) exceeded in Quadratic search. -- Step size scaled by 0.511 Iteration 1 RMS(Cart)= 0.29838675 RMS(Int)= 0.01705250 Iteration 2 RMS(Cart)= 0.06846945 RMS(Int)= 0.00136072 Iteration 3 RMS(Cart)= 0.00292178 RMS(Int)= 0.00023313 Iteration 4 RMS(Cart)= 0.00000678 RMS(Int)= 0.00023312 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00023312 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.48982 0.00008 -0.00057 -0.00039 -0.00096 3.48885 R2 2.55030 0.00006 -0.00001 -0.00005 -0.00005 2.55025 R3 3.08122 0.00038 -0.00067 0.00437 0.00371 3.08493 R4 3.02739 -0.00302 -0.00129 0.00028 -0.00101 3.02638 R5 3.05463 -0.00130 -0.00068 0.00374 0.00306 3.05769 R6 2.77611 0.00054 -0.00030 -0.00006 -0.00036 2.77575 R7 3.07869 0.00001 -0.00069 0.00428 0.00359 3.08229 R8 3.01516 -0.00072 -0.00124 0.00109 -0.00015 3.01502 R9 3.05209 -0.00201 -0.00114 0.00189 0.00075 3.05284 R10 2.78489 0.00042 -0.00035 -0.00025 -0.00061 2.78428 R11 3.03600 -0.00022 -0.00138 0.00125 -0.00013 3.03587 R12 3.04253 -0.00154 -0.00102 0.00239 0.00137 3.04389 R13 3.04958 -0.00154 -0.00158 0.00091 -0.00067 3.04891 R14 2.79890 -0.00032 -0.00022 -0.00012 -0.00034 2.79856 R15 2.74420 -0.00064 -0.00048 0.00249 0.00200 2.74620 R16 2.72921 -0.00095 -0.00098 0.00090 -0.00008 2.72913 R17 2.72323 0.00121 -0.00002 0.00458 0.00457 2.72779 R18 1.83330 0.00162 -0.00151 -0.00051 -0.00202 1.83128 R19 1.83424 0.00161 -0.00158 -0.00071 -0.00228 1.83195 R20 1.83339 0.00142 -0.00141 -0.00053 -0.00193 1.83145 R21 1.83309 0.00174 -0.00151 -0.00058 -0.00209 1.83100 R22 2.66768 0.00203 -0.00310 -0.00753 -0.01063 2.65705 R23 1.84921 0.00136 0.00080 0.00373 0.00453 1.85373 R24 2.65672 -0.00061 0.00008 -0.00126 -0.00118 2.65555 R25 1.83219 -0.00013 0.00009 -0.00002 0.00006 1.83225 R26 2.68611 -0.00057 0.00187 0.00462 0.00692 2.69303 R27 2.71883 0.00002 0.00112 0.00436 0.00530 2.72413 R28 2.33045 0.00013 0.00035 0.00077 0.00112 2.33157 R29 2.31226 -0.00042 0.00035 0.00035 0.00070 2.31296 R30 2.75218 0.00084 -0.00174 -0.00132 -0.00306 2.74912 R31 2.55904 0.00018 -0.00142 -0.00199 -0.00341 2.55563 R32 1.90199 0.00244 -0.00120 0.00030 -0.00090 1.90109 R33 2.74511 0.00131 -0.00190 -0.00172 -0.00362 2.74150 R34 2.58818 0.00048 -0.00103 -0.00054 -0.00157 2.58661 R35 1.90568 0.00090 -0.00096 -0.00041 -0.00137 1.90431 R36 2.55166 0.00113 -0.00077 -0.00059 -0.00136 2.55030 R37 1.90267 0.00143 -0.00109 -0.00030 -0.00139 1.90128 R38 1.90176 0.00147 -0.00105 -0.00017 -0.00122 1.90053 R39 2.72308 0.00158 -0.00001 0.00168 0.00167 2.72475 R40 2.62036 0.00212 -0.00146 -0.00121 -0.00267 2.61769 R41 2.61958 0.00088 -0.00074 -0.00049 -0.00123 2.61835 R42 2.61515 0.00098 -0.00116 -0.00137 -0.00254 2.61261 R43 2.47216 -0.00073 0.00062 0.00064 0.00126 2.47342 R44 2.54281 0.00076 -0.00003 0.00080 0.00076 2.54357 R45 2.53458 -0.00047 0.00014 -0.00030 -0.00017 2.53441 R46 2.53330 0.00153 0.00010 0.00174 0.00185 2.53515 R47 2.52712 0.00073 -0.00010 0.00036 0.00026 2.52739 R48 2.93575 0.00357 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0.21268 D51 -1.75283 0.00006 -0.02062 -0.07958 -0.10005 -1.85288 D52 -2.09591 -0.00006 0.00496 0.01640 0.02136 -2.07455 D53 2.04654 -0.00006 0.00489 0.01686 0.02175 2.06829 D54 0.01753 0.00023 0.00435 0.01721 0.02156 0.03909 D55 1.00971 0.00012 0.00558 0.02032 0.02591 1.03562 D56 -1.13102 0.00012 0.00551 0.02078 0.02630 -1.10472 D57 3.12315 0.00041 0.00498 0.02114 0.02612 -3.13392 D58 -0.02683 0.00037 -0.01054 0.00408 -0.00635 -0.03319 D59 -3.09061 0.00016 0.00596 0.02047 0.02632 -3.06429 D60 -3.13216 0.00016 -0.01117 0.00005 -0.01101 3.14002 D61 0.08725 -0.00005 0.00533 0.01643 0.02167 0.10891 D62 1.80918 -0.00025 -0.01874 -0.06530 -0.08403 1.72514 D63 -2.33645 -0.00015 -0.01903 -0.06450 -0.08352 -2.41997 D64 -0.29320 -0.00036 -0.01874 -0.06470 -0.08342 -0.37662 D65 -1.25650 -0.00025 -0.00576 -0.02982 -0.03559 -1.29209 D66 0.88106 -0.00015 -0.00605 -0.02902 -0.03508 0.84598 D67 2.92431 -0.00035 -0.00575 -0.02921 -0.03498 2.88933 D68 0.04626 -0.00040 0.01427 0.02313 0.03740 0.08366 D69 -3.07881 -0.00073 0.01571 0.01647 0.03218 -3.04663 D70 3.11070 -0.00042 0.00107 -0.01297 -0.01190 3.09880 D71 -0.01437 -0.00075 0.00251 -0.01963 -0.01712 -0.03149 D72 -0.01852 0.00003 0.00085 0.00121 0.00206 -0.01646 D73 3.12690 -0.00004 0.00103 0.00055 0.00158 3.12848 D74 -3.12213 -0.00002 0.00138 0.00253 0.00391 -3.11823 D75 0.02329 -0.00010 0.00155 0.00188 0.00342 0.02671 D76 1.35961 0.00016 0.01519 0.06200 0.07711 1.43672 D77 -0.67242 0.00010 0.01592 0.06403 0.08000 -0.59241 D78 -2.81662 0.00018 0.01339 0.05811 0.07153 -2.74508 D79 -1.63207 0.00026 0.01746 0.07561 0.09298 -1.53910 D80 2.61908 0.00020 0.01819 0.07763 0.09587 2.71495 D81 0.47488 0.00028 0.01566 0.07171 0.08740 0.56228 D82 0.15277 -0.00004 0.00464 0.01524 0.01996 0.17273 D83 -3.03014 0.00020 0.00331 0.01257 0.01596 -3.01419 D84 -3.11679 -0.00016 0.00256 0.00298 0.00555 -3.11125 D85 -0.01652 0.00008 0.00123 0.00031 0.00155 -0.01498 D86 3.03866 -0.00000 -0.00320 -0.01062 -0.01372 3.02494 D87 -0.10532 0.00005 -0.00143 -0.00793 -0.00928 -0.11460 D88 0.01717 -0.00003 -0.00149 -0.00040 -0.00189 0.01527 D89 -3.12681 0.00002 0.00028 0.00229 0.00254 -3.12427 D90 3.12725 0.00008 -0.00157 -0.00328 -0.00483 3.12242 D91 -0.00194 0.00008 -0.00017 -0.00007 -0.00024 -0.00217 D92 -0.00948 -0.00004 0.00103 0.00029 0.00132 -0.00816 D93 3.13461 -0.00009 -0.00084 -0.00254 -0.00334 3.13128 D94 -3.12764 -0.00007 0.00061 0.00118 0.00179 -3.12585 D95 0.01026 0.00000 0.00045 0.00181 0.00226 0.01251 D96 -0.00843 0.00005 -0.00068 -0.00084 -0.00152 -0.00995 D97 3.13173 0.00008 -0.00074 0.00010 -0.00064 3.13109 D98 3.11127 0.00021 -0.00097 -0.00224 -0.00321 3.10806 D99 0.01912 -0.00009 0.00059 0.00085 0.00142 0.02054 D100 -0.00589 -0.00000 0.00016 -0.00052 -0.00036 -0.00625 D101 3.13714 -0.00003 0.00021 -0.00146 -0.00124 3.13590 D102 -0.83946 -0.00153 0.01372 0.00415 0.01787 -0.82158 D103 -2.96920 -0.00163 0.01673 0.00301 0.01971 -2.94949 D104 1.23206 -0.00042 0.01463 0.01071 0.02531 1.25736 D105 1.22327 -0.00091 0.01363 0.00681 0.02051 1.24378 D106 -0.90648 -0.00100 0.01664 0.00567 0.02234 -0.88413 D107 -2.98840 0.00020 0.01455 0.01338 0.02794 -2.96046 D108 -2.87492 -0.00056 0.01207 0.00173 0.01381 -2.86111 D109 1.27852 -0.00065 0.01508 0.00059 0.01565 1.29417 D110 -0.80341 0.00055 0.01299 0.00830 0.02124 -0.78216 D111 3.09913 0.00156 -0.03134 -0.02190 -0.05322 3.04591 D112 -1.10089 -0.00007 -0.02836 -0.02430 -0.05265 -1.15354 D113 1.00956 0.00050 -0.02864 -0.02251 -0.05114 0.95842 D114 1.01824 0.00145 -0.02913 -0.01130 -0.04042 0.97782 D115 3.10141 -0.00019 -0.02615 -0.01371 -0.03985 3.06156 D116 -1.07132 0.00039 -0.02643 -0.01192 -0.03834 -1.10966 D117 -1.09696 0.00139 -0.02803 -0.01238 -0.04043 -1.13739 D118 0.98621 -0.00024 -0.02505 -0.01479 -0.03986 0.94635 D119 3.09666 0.00034 -0.02533 -0.01300 -0.03835 3.05831 D120 -0.86485 -0.00086 0.00659 -0.05514 -0.04850 -0.91336 D121 -2.96241 -0.00086 0.00638 -0.05693 -0.05051 -3.01292 D122 1.22307 -0.00064 0.00644 -0.05824 -0.05173 1.17133 D123 1.14416 0.00077 0.00423 -0.05809 -0.05388 1.09027 D124 -0.95341 0.00077 0.00401 -0.05988 -0.05589 -1.00929 D125 -3.05111 0.00098 0.00408 -0.06119 -0.05711 -3.10822 D126 -3.05947 -0.00062 0.00509 -0.05639 -0.05134 -3.11081 D127 1.12615 -0.00063 0.00488 -0.05818 -0.05334 1.07280 D128 -0.97155 -0.00041 0.00494 -0.05949 -0.05457 -1.02612 D129 0.73933 0.00048 -0.03175 -0.04847 -0.08018 0.65916 D130 2.82007 0.00083 -0.03114 -0.04448 -0.07561 2.74446 D131 -1.39460 0.00027 -0.03683 -0.06296 -0.09977 -1.49437 D132 -1.26161 -0.00047 -0.03174 -0.05194 -0.08369 -1.34529 D133 0.81913 -0.00013 -0.03113 -0.04795 -0.07912 0.74001 D134 2.88765 -0.00068 -0.03682 -0.06643 -0.10328 2.78437 D135 2.92378 0.00001 -0.03301 -0.05905 -0.09205 2.83174 D136 -1.27866 0.00035 -0.03241 -0.05506 -0.08748 -1.36614 D137 0.78985 -0.00020 -0.03810 -0.07354 -0.11164 0.67821 D138 0.44575 -0.00236 -0.03563 -0.16485 -0.20036 0.24539 D139 -2.76933 -0.00218 -0.05123 -0.18076 -0.23199 -3.00132 D140 2.59004 0.00027 -0.04074 -0.16442 -0.20511 2.38493 D141 -0.62504 0.00045 -0.05633 -0.18033 -0.23674 -0.86178 D142 -1.58275 -0.00113 -0.03943 -0.17341 -0.21284 -1.79559 D143 1.48535 -0.00095 -0.05503 -0.18932 -0.24447 1.24089 D144 3.07996 0.00002 -0.00304 0.00992 0.00689 3.08685 D145 0.95084 0.00015 -0.00275 0.01074 0.00798 0.95882 D146 -1.13417 -0.00001 -0.00199 0.01160 0.00961 -1.12457 D147 -1.10602 -0.00005 -0.00301 0.00875 0.00574 -1.10028 D148 3.04804 0.00009 -0.00272 0.00956 0.00684 3.05488 D149 0.96303 -0.00008 -0.00196 0.01042 0.00846 0.97149 D150 0.98497 0.00002 -0.00354 0.00866 0.00513 0.99009 D151 -1.14416 0.00016 -0.00326 0.00948 0.00622 -1.13794 D152 3.05401 -0.00001 -0.00249 0.01034 0.00784 3.06186 D153 3.13539 0.00009 -0.00183 0.03920 0.03737 -3.11042 D154 -1.02611 0.00008 -0.00050 0.03815 0.03765 -0.98846 D155 1.00639 -0.00012 -0.00031 0.03737 0.03707 1.04346 D156 -1.01956 0.00006 -0.00125 0.03932 0.03807 -0.98149 D157 1.10212 0.00005 0.00008 0.03827 0.03834 1.14047 D158 3.13463 -0.00014 0.00027 0.03749 0.03777 -3.11079 D159 1.07958 0.00023 -0.00196 0.03818 0.03623 1.11581 D160 -3.08192 0.00022 -0.00063 0.03713 0.03650 -3.04541 D161 -1.04941 0.00003 -0.00044 0.03636 0.03592 -1.01349 D162 1.02872 0.00034 -0.00869 0.01096 0.00289 1.03162 D163 3.10279 0.00039 -0.00894 0.00704 -0.00247 3.10031 D164 -1.06247 0.00020 -0.00762 0.01083 0.00316 -1.05931 D165 -1.05351 0.00006 -0.00763 0.01230 0.00529 -1.04822 D166 1.02055 0.00012 -0.00789 0.00838 -0.00008 1.02048 D167 3.13848 -0.00007 -0.00656 0.01216 0.00556 -3.13915 D168 3.10548 0.00020 -0.00848 0.01021 0.00235 3.10783 D169 -1.10364 0.00026 -0.00873 0.00629 -0.00302 -1.10666 D170 1.01428 0.00007 -0.00741 0.01007 0.00262 1.01690 D171 3.01338 -0.00043 -0.01158 -0.05292 -0.06450 2.94888 D172 -0.14432 -0.00010 -0.01299 -0.04644 -0.05943 -0.20375 D173 0.85078 -0.00050 -0.01218 -0.05207 -0.06426 0.78652 D174 -2.30692 -0.00018 -0.01359 -0.04560 -0.05919 -2.36611 D175 -1.11533 -0.00027 -0.01322 -0.05249 -0.06570 -1.18103 D176 2.01015 0.00005 -0.01462 -0.04601 -0.06063 1.94952 D177 2.86316 0.00016 0.00426 0.02336 0.02732 2.89048 D178 0.73309 -0.00009 0.00258 0.01907 0.02125 0.75434 D179 -1.23146 0.00002 0.00288 0.02186 0.02460 -1.20685 D180 -1.32743 0.00012 0.00367 0.02267 0.02628 -1.30115 D181 2.82568 -0.00013 0.00199 0.01838 0.02020 2.84589 D182 0.86114 -0.00001 0.00229 0.02118 0.02356 0.88470 D183 0.78662 0.00014 0.00520 0.02640 0.03163 0.81826 D184 -1.34344 -0.00011 0.00352 0.02211 0.02555 -1.31789 D185 2.97519 0.00000 0.00382 0.02490 0.02891 3.00411 D186 -1.85713 0.00023 0.02081 0.09336 0.11433 -1.74279 D187 0.16681 0.00039 0.01966 0.08530 0.10493 0.27174 D188 2.27651 0.00029 0.02030 0.08904 0.10919 2.38569 D189 2.32173 0.00024 0.02080 0.09611 0.11701 2.43874 D190 -1.93752 0.00040 0.01964 0.08805 0.10761 -1.82991 D191 0.17217 0.00030 0.02029 0.09179 0.11187 0.28404 D192 0.20782 -0.00009 0.02104 0.09422 0.11519 0.32301 D193 2.23176 0.00007 0.01988 0.08615 0.10579 2.33755 D194 -1.94173 -0.00003 0.02053 0.08990 0.11005 -1.83168 D195 -0.64435 0.00029 -0.01814 -0.07499 -0.09319 -0.73754 D196 -2.68921 -0.00019 -0.01520 -0.06617 -0.08133 -2.77054 D197 1.45640 0.00023 -0.01624 -0.06792 -0.08395 1.37245 D198 1.51523 0.00028 -0.01668 -0.07230 -0.08901 1.42622 D199 -0.52963 -0.00020 -0.01375 -0.06348 -0.07715 -0.60678 D200 -2.66721 0.00022 -0.01479 -0.06522 -0.07977 -2.74698 D201 -2.81293 0.00025 -0.01806 -0.07707 -0.09537 -2.90831 D202 1.42539 -0.00023 -0.01512 -0.06826 -0.08352 1.34187 D203 -0.71219 0.00019 -0.01617 -0.07000 -0.08613 -0.79832 D204 0.01024 -0.00001 0.00148 0.00254 0.00401 0.01425 D205 3.13897 -0.00001 0.00002 -0.00080 -0.00078 3.13819 D206 -3.12753 -0.00008 0.00166 0.00188 0.00352 -3.12401 D207 0.00120 -0.00008 0.00020 -0.00145 -0.00126 -0.00007 D208 0.01201 -0.00010 -0.00070 -0.00016 -0.00086 0.01115 D209 -3.11931 -0.00011 0.00047 0.00251 0.00298 -3.11633 D210 3.11386 0.00014 -0.00194 -0.00258 -0.00449 3.10937 D211 -0.01745 0.00014 -0.00077 0.00009 -0.00065 -0.01811 Item Value Threshold Converged? Maximum Force 0.005967 0.002500 NO RMS Force 0.000878 0.001667 YES Maximum Displacement 1.494749 0.010000 NO RMS Displacement 0.350492 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H36N7O16P3S)] Deg. of freedom 246 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 12.189373 -3.092839 -0.430950 2 15 0 -1.205786 3.667419 1.022869 3 15 0 -3.353594 3.384021 -0.976531 4 15 0 -5.668016 -2.404630 -3.475924 5 8 0 -1.842767 3.743921 -0.478254 6 8 0 0.315992 3.295737 0.689983 7 8 0 -3.205515 1.810948 -1.198031 8 8 0 -4.886107 -2.558771 -2.081022 9 8 0 -1.931139 2.321618 1.552778 10 8 0 -3.302263 3.946002 -2.490253 11 8 0 -5.227910 -3.748351 -4.247458 12 8 0 -7.190396 -2.736464 -3.057170 13 8 0 1.609729 -0.260836 -0.527588 14 8 0 -5.364239 -3.350129 0.472024 15 8 0 -2.920144 -0.786515 -0.237111 16 8 0 -1.328342 4.862369 1.868229 17 8 0 -4.463272 3.870726 -0.138332 18 8 0 -5.466260 -1.124433 -4.192548 19 8 0 3.989216 -1.122113 -0.885108 20 8 0 9.564260 1.105099 0.382751 21 7 0 4.985898 0.883567 -1.241848 22 7 0 9.075190 -0.534710 -1.116172 23 7 0 -1.291444 -1.844538 6.026733 24 7 0 -2.634344 -2.190247 1.617793 25 7 0 -0.948861 -2.573541 3.079454 26 7 0 -3.408669 -1.094884 5.434209 27 7 0 -4.266413 -1.207204 3.178654 28 6 0 2.225593 2.027177 -0.164460 29 6 0 2.488758 0.734469 -0.989811 30 6 0 10.495465 -2.375174 -0.275503 31 6 0 0.681178 2.181776 -0.168853 32 6 0 10.407630 -1.108118 -1.137363 33 6 0 6.337795 0.358991 -1.358272 34 6 0 -4.365771 0.957725 -1.090774 35 6 0 7.272928 0.946051 -0.289879 36 6 0 2.735916 1.855542 1.275253 37 6 0 2.829587 3.291887 -0.818392 38 6 0 -3.235994 -2.062338 0.313700 39 6 0 -3.890830 -0.474585 -1.256190 40 6 0 -4.774926 -2.088971 0.279853 41 6 0 -5.034942 -1.506852 -1.103797 42 6 0 3.908491 0.104065 -0.995871 43 6 0 8.742082 0.520154 -0.310038 44 6 0 -2.231405 -1.642635 5.079622 45 6 0 -3.077441 -1.733358 2.848139 46 6 0 -2.021906 -1.991068 3.728071 47 6 0 -1.351839 -2.666346 1.837618 48 6 0 -4.337298 -0.918853 4.482710 49 1 0 12.002179 -4.105753 0.440946 50 1 0 -1.812092 2.203754 2.507261 51 1 0 -3.610519 4.864527 -2.523111 52 1 0 -4.377949 -3.630686 -4.698011 53 1 0 -7.807117 -2.290250 -3.656643 54 1 0 2.122560 -1.091900 -0.620355 55 1 0 -5.580062 -3.425125 1.414303 56 1 0 4.855093 1.877740 -1.322902 57 1 0 8.353921 -1.005999 -1.638812 58 1 0 -1.480943 -1.569819 6.975885 59 1 0 -0.397593 -2.233885 5.779930 60 1 0 2.281880 0.968518 -2.054772 61 1 0 10.295893 -2.116419 0.767695 62 1 0 9.757804 -3.114375 -0.604467 63 1 0 0.313491 2.385777 -1.180015 64 1 0 0.194075 1.280339 0.205390 65 1 0 10.691056 -1.330560 -2.172518 66 1 0 11.089333 -0.347347 -0.751745 67 1 0 6.724004 0.570709 -2.364419 68 1 0 6.244355 -0.724095 -1.248866 69 1 0 -4.831788 1.114233 -0.113446 70 1 0 -5.075824 1.193395 -1.890269 71 1 0 7.279985 2.040660 -0.350509 72 1 0 6.887826 0.697572 0.705972 73 1 0 2.736860 3.267187 -1.911702 74 1 0 2.324257 0.939974 1.713209 75 1 0 2.439417 2.705816 1.894588 76 1 0 3.828308 1.779426 1.293017 77 1 0 2.299296 4.173019 -0.453846 78 1 0 3.882406 3.471366 -0.565665 79 1 0 -2.825953 -2.871686 -0.305257 80 1 0 -3.431557 -0.580738 -2.244155 81 1 0 -5.120815 -1.359026 1.019579 82 1 0 -6.037228 -1.075907 -1.181978 83 1 0 -0.766164 -3.070423 1.024782 84 1 0 -5.272077 -0.483541 4.820448 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0593776 0.0199007 0.0194438 808 basis functions, 1584 primitive gaussians, 808 cartesian basis functions 200 alpha electrons 200 beta electrons nuclear repulsion energy 7496.5155408188 Hartrees. NAtoms= 84 NActive= 84 NUniq= 84 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) (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) (A) (A) (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= 9.98D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -3831.25466946 A.U. after 15 cycles Convg = 0.8652D-08 -V/T = 2.0071 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.009381852 RMS 0.001230418 Step number 12 out of a maximum of 457 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.78D-01 RLast= 1.00D+00 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00142 0.00230 0.00233 0.00246 0.00250 Eigenvalues --- 0.00260 0.00345 0.00445 0.00494 0.00888 Eigenvalues --- 0.01059 0.01199 0.01355 0.01418 0.01617 Eigenvalues --- 0.01836 0.01859 0.01892 0.02096 0.02163 Eigenvalues --- 0.02174 0.02216 0.02218 0.02248 0.02282 Eigenvalues --- 0.02325 0.02351 0.02366 0.02380 0.02383 Eigenvalues --- 0.02405 0.02499 0.02566 0.02675 0.02872 Eigenvalues --- 0.02894 0.02907 0.03045 0.03164 0.03604 Eigenvalues --- 0.03751 0.03801 0.04340 0.04497 0.04514 Eigenvalues --- 0.04650 0.04793 0.04890 0.04970 0.05010 Eigenvalues --- 0.05032 0.05094 0.05230 0.05281 0.05313 Eigenvalues --- 0.05345 0.05355 0.05388 0.05402 0.05476 Eigenvalues --- 0.05481 0.05487 0.05493 0.05509 0.05527 Eigenvalues --- 0.05540 0.05554 0.05594 0.05617 0.05639 Eigenvalues --- 0.05662 0.05716 0.05730 0.05782 0.06159 Eigenvalues --- 0.06396 0.06720 0.06929 0.07555 0.08541 Eigenvalues --- 0.09326 0.09712 0.09797 0.09812 0.10521 Eigenvalues --- 0.10942 0.11549 0.11829 0.12894 0.12913 Eigenvalues --- 0.12996 0.13459 0.13564 0.13728 0.13769 Eigenvalues --- 0.13875 0.13880 0.14148 0.14251 0.14395 Eigenvalues --- 0.14800 0.14972 0.15582 0.15665 0.15743 Eigenvalues --- 0.15929 0.15996 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16003 0.16007 0.16010 0.16014 0.16059 Eigenvalues --- 0.16094 0.16171 0.16303 0.16599 0.16699 Eigenvalues --- 0.17299 0.18295 0.19527 0.20187 0.20872 Eigenvalues --- 0.21307 0.21422 0.21596 0.21675 0.21719 Eigenvalues --- 0.21838 0.21975 0.22008 0.22017 0.22036 Eigenvalues --- 0.22040 0.22154 0.22199 0.22774 0.23224 Eigenvalues --- 0.23544 0.23888 0.24086 0.24627 0.24697 Eigenvalues --- 0.24887 0.24955 0.24991 0.24999 0.24999 Eigenvalues --- 0.25002 0.25020 0.25061 0.25137 0.25301 Eigenvalues --- 0.25454 0.25932 0.26008 0.26372 0.26748 Eigenvalues --- 0.27083 0.27226 0.27315 0.28038 0.28040 Eigenvalues --- 0.30692 0.33860 0.33958 0.34057 0.34126 Eigenvalues --- 0.34200 0.34220 0.34246 0.34263 0.34274 Eigenvalues --- 0.34279 0.34298 0.34343 0.34430 0.34458 Eigenvalues --- 0.34487 0.34528 0.34551 0.34571 0.34621 Eigenvalues --- 0.34673 0.35004 0.35214 0.36163 0.36356 Eigenvalues --- 0.38373 0.38569 0.39179 0.39770 0.39790 Eigenvalues --- 0.40836 0.41710 0.43209 0.43984 0.44137 Eigenvalues --- 0.45143 0.47913 0.49367 0.49481 0.50284 Eigenvalues --- 0.50790 0.50914 0.51329 0.51529 0.52023 Eigenvalues --- 0.52958 0.53326 0.55503 0.55681 0.56704 Eigenvalues --- 0.58773 0.61086 0.61125 0.61905 0.64317 Eigenvalues --- 0.64738 0.65287 0.69647 0.70971 0.76566 Eigenvalues --- 0.76800 0.77047 0.80817 0.89609 0.93212 Eigenvalues --- 0.93622 0.94219 0.95746 0.97676 0.99148 Eigenvalues --- 0.99264 0.99885 1.00559 1.00813 1.01328 Eigenvalues --- 1.024461000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.791 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.60810 -0.60810 Cosine: 0.791 > 0.500 Length: 1.264 GDIIS step was calculated using 2 of the last 12 vectors. Maximum step size ( 1.000) exceeded in Quadratic search. -- Step size scaled by 0.626 Iteration 1 RMS(Cart)= 0.35819283 RMS(Int)= 0.01781308 Iteration 2 RMS(Cart)= 0.08799222 RMS(Int)= 0.00124098 Iteration 3 RMS(Cart)= 0.00253092 RMS(Int)= 0.00024353 Iteration 4 RMS(Cart)= 0.00000505 RMS(Int)= 0.00024353 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00024353 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.48885 0.00025 -0.00037 -0.00016 -0.00053 3.48833 R2 2.55025 0.00007 -0.00002 0.00014 0.00012 2.55037 R3 3.08493 0.00065 0.00141 0.00270 0.00411 3.08904 R4 3.02638 -0.00361 -0.00038 -0.00276 -0.00314 3.02323 R5 3.05769 -0.00178 0.00117 0.00097 0.00214 3.05983 R6 2.77575 0.00103 -0.00014 0.00016 0.00002 2.77577 R7 3.08229 -0.00010 0.00137 0.00221 0.00358 3.08587 R8 3.01502 -0.00023 -0.00006 -0.00013 -0.00019 3.01483 R9 3.05284 -0.00235 0.00029 -0.00086 -0.00057 3.05226 R10 2.78428 0.00088 -0.00023 -0.00009 -0.00032 2.78397 R11 3.03587 0.00061 -0.00005 0.00050 0.00045 3.03633 R12 3.04389 -0.00175 0.00052 -0.00008 0.00044 3.04433 R13 3.04891 -0.00190 -0.00025 -0.00165 -0.00190 3.04701 R14 2.79856 -0.00014 -0.00013 -0.00056 -0.00069 2.79786 R15 2.74620 -0.00069 0.00076 0.00046 0.00123 2.74743 R16 2.72913 -0.00127 -0.00003 -0.00141 -0.00144 2.72768 R17 2.72779 0.00143 0.00174 0.00464 0.00638 2.73417 R18 1.83128 0.00267 -0.00077 0.00045 -0.00032 1.83096 R19 1.83195 0.00283 -0.00087 0.00041 -0.00046 1.83149 R20 1.83145 0.00243 -0.00074 0.00032 -0.00042 1.83104 R21 1.83100 0.00285 -0.00079 0.00051 -0.00028 1.83072 R22 2.65705 0.00332 -0.00405 -0.00427 -0.00832 2.64873 R23 1.85373 0.00031 0.00172 0.00239 0.00412 1.85785 R24 2.65555 -0.00113 -0.00045 -0.00275 -0.00320 2.65234 R25 1.83225 0.00004 0.00002 0.00028 0.00030 1.83255 R26 2.69303 -0.00107 0.00263 0.00267 0.00571 2.69873 R27 2.72413 -0.00033 0.00202 0.00210 0.00384 2.72797 R28 2.33157 -0.00063 0.00043 -0.00030 0.00012 2.33169 R29 2.31296 -0.00060 0.00027 0.00013 0.00039 2.31336 R30 2.74912 0.00163 -0.00116 -0.00030 -0.00146 2.74766 R31 2.55563 0.00241 -0.00130 0.00019 -0.00111 2.55452 R32 1.90109 0.00402 -0.00034 0.00203 0.00169 1.90278 R33 2.74150 0.00262 -0.00138 0.00076 -0.00062 2.74088 R34 2.58661 0.00127 -0.00060 -0.00029 -0.00089 2.58572 R35 1.90431 0.00170 -0.00052 0.00052 0.00000 1.90431 R36 2.55030 0.00172 -0.00052 0.00041 -0.00010 2.55019 R37 1.90128 0.00209 -0.00053 0.00070 0.00017 1.90146 R38 1.90053 0.00213 -0.00047 0.00085 0.00038 1.90092 R39 2.72475 0.00091 0.00064 0.00169 0.00233 2.72708 R40 2.61769 0.00211 -0.00102 -0.00025 -0.00127 2.61642 R41 2.61835 0.00141 -0.00047 0.00057 0.00010 2.61846 R42 2.61261 0.00180 -0.00097 0.00008 -0.00089 2.61173 R43 2.47342 -0.00119 0.00048 -0.00034 0.00014 2.47356 R44 2.54357 0.00068 0.00029 0.00120 0.00149 2.54505 R45 2.53441 -0.00047 -0.00006 -0.00054 -0.00060 2.53381 R46 2.53515 0.00107 0.00070 0.00203 0.00273 2.53788 R47 2.52739 0.00058 0.00010 0.00085 0.00094 2.52833 R48 2.94067 0.00377 0.00187 0.00799 0.00987 2.95053 R49 2.93312 -0.00336 -0.00059 -0.00980 -0.01040 2.92272 R50 2.90469 0.00142 -0.00035 0.00163 0.00128 2.90596 R51 2.92262 -0.00168 0.00192 0.00181 0.00374 2.92636 R52 2.93552 -0.00188 -0.00007 -0.00109 -0.00115 2.93437 R53 2.09727 -0.00085 0.00121 0.00031 0.00152 2.09879 R54 2.90056 -0.00035 0.00058 -0.00003 0.00055 2.90111 R55 2.06581 0.00004 0.00003 0.00005 0.00008 2.06589 R56 2.06904 0.00001 -0.00002 -0.00012 -0.00014 2.06890 R57 2.06945 0.00035 -0.00005 0.00022 0.00017 2.06962 R58 2.06137 -0.00130 -0.00011 -0.00062 -0.00073 2.06064 R59 2.07126 0.00016 -0.00024 -0.00028 -0.00052 2.07074 R60 2.06335 0.00002 0.00005 0.00012 0.00017 2.06351 R61 2.90341 -0.00041 0.00083 0.00032 0.00115 2.90456 R62 2.07553 0.00007 -0.00013 -0.00018 -0.00032 2.07521 R63 2.06471 0.00021 0.00011 0.00059 0.00069 2.06541 R64 2.86868 0.00040 0.00134 0.00252 0.00386 2.87254 R65 2.06736 -0.00008 0.00005 -0.00022 -0.00017 2.06719 R66 2.06915 0.00040 -0.00001 0.00054 0.00053 2.06968 R67 2.89085 0.00130 -0.00100 -0.00040 -0.00141 2.88945 R68 2.07172 -0.00010 -0.00034 -0.00064 -0.00098 2.07075 R69 2.07161 0.00047 0.00022 0.00104 0.00126 2.07287 R70 2.06969 -0.00025 0.00019 -0.00051 -0.00032 2.06937 R71 2.06530 0.00011 0.00003 0.00105 0.00109 2.06639 R72 2.06960 0.00042 0.00011 0.00066 0.00077 2.07037 R73 2.07400 0.00010 0.00026 0.00078 0.00105 2.07505 R74 2.06188 0.00200 -0.00003 0.00205 0.00202 2.06390 R75 2.07398 0.00016 0.00067 -0.00121 -0.00054 2.07344 R76 2.90930 -0.00003 -0.00038 -0.00025 -0.00003 2.90927 R77 2.07551 0.00008 -0.00072 -0.00125 -0.00196 2.07354 R78 2.92620 -0.00018 -0.00355 -0.00672 -0.01089 2.91531 R79 2.06860 0.00029 -0.00051 -0.00027 -0.00077 2.06783 R80 2.87894 0.00318 -0.00419 0.00087 -0.00343 2.87551 R81 2.06979 -0.00028 -0.00017 -0.00075 -0.00092 2.06887 R82 2.06699 -0.00024 0.00000 -0.00059 -0.00059 2.06640 R83 2.66712 0.00020 0.00005 0.00003 0.00008 2.66720 R84 2.64214 -0.00035 0.00028 -0.00026 0.00002 2.64216 R85 2.04143 0.00157 -0.00058 0.00067 0.00008 2.04151 R86 2.05048 0.00198 -0.00060 0.00116 0.00056 2.05105 A1 1.68112 0.00011 -0.00013 -0.00020 -0.00033 1.68078 A2 1.76248 0.00084 -0.00114 0.00271 0.00158 1.76406 A3 1.73676 0.00071 0.00101 0.00429 0.00530 1.74206 A4 2.04714 -0.00040 0.00089 -0.00012 0.00078 2.04792 A5 1.87655 -0.00163 0.00084 -0.00438 -0.00355 1.87300 A6 1.96895 0.00019 0.00013 0.00073 0.00085 1.96980 A7 2.03840 0.00029 -0.00158 -0.00262 -0.00420 2.03420 A8 1.74568 -0.00023 -0.00303 -0.00840 -0.01143 1.73425 A9 1.75184 0.00050 0.00015 0.00371 0.00386 1.75570 A10 2.03862 0.00015 0.00135 0.00215 0.00350 2.04212 A11 1.78232 -0.00020 0.00033 0.00147 0.00181 1.78413 A12 2.06528 0.00022 0.00076 0.00180 0.00256 2.06783 A13 2.02871 -0.00041 -0.00003 -0.00123 -0.00128 2.02743 A14 1.77508 -0.00057 0.00042 -0.00060 -0.00019 1.77490 A15 1.78663 0.00085 0.00065 0.00394 0.00459 1.79121 A16 2.02283 0.00012 -0.00190 -0.00314 -0.00504 2.01779 A17 1.78294 0.00007 0.00036 0.00051 0.00086 1.78380 A18 2.03995 -0.00007 0.00025 -0.00035 -0.00010 2.03985 A19 2.01744 -0.00033 0.00046 0.00035 0.00081 2.01825 A20 2.25492 0.00078 -0.01662 -0.02820 -0.04482 2.21010 A21 2.14068 -0.00103 -0.00034 -0.00133 -0.00166 2.13901 A22 2.09165 0.00010 0.00063 0.00225 0.00288 2.09454 A23 2.05750 0.00052 -0.00742 -0.01020 -0.01762 2.03987 A24 1.94836 -0.00064 -0.00153 -0.00569 -0.00722 1.94113 A25 1.92971 -0.00056 -0.00097 -0.00370 -0.00467 1.92504 A26 1.94016 -0.00005 -0.00138 -0.00256 -0.00394 1.93621 A27 1.92334 0.00004 -0.00025 -0.00080 -0.00105 1.92229 A28 1.81500 0.00218 0.00100 0.00744 0.00844 1.82345 A29 1.87095 -0.00052 -0.00043 -0.00409 -0.00452 1.86643 A30 1.89412 0.00092 0.00291 0.00859 0.00899 1.90311 A31 2.14963 -0.00057 0.00146 -0.00073 0.00073 2.15037 A32 2.06091 0.00077 0.00001 0.00116 0.00117 2.06209 A33 2.07222 -0.00020 -0.00143 -0.00053 -0.00196 2.07026 A34 2.13735 -0.00094 -0.00083 -0.00318 -0.00451 2.13284 A35 2.05438 0.00058 -0.00053 0.00070 -0.00033 2.05405 A36 2.08482 0.00036 -0.00022 -0.00095 -0.00167 2.08315 A37 2.08292 -0.00017 0.00046 0.00016 0.00062 2.08353 A38 2.09985 0.00008 -0.00036 -0.00022 -0.00058 2.09927 A39 2.09972 0.00009 -0.00012 0.00008 -0.00004 2.09968 A40 2.26606 -0.00020 0.00292 0.00333 0.00622 2.27228 A41 2.16543 0.00048 -0.00351 -0.00363 -0.00715 2.15828 A42 1.84263 -0.00027 -0.00004 -0.00008 -0.00013 1.84250 A43 1.80908 0.00046 -0.00004 0.00053 0.00049 1.80957 A44 2.06250 0.00002 -0.00014 -0.00009 -0.00023 2.06227 A45 1.95169 -0.00051 0.00099 0.00040 0.00139 1.95308 A46 1.82298 0.00352 -0.00091 0.00924 0.00835 1.83132 A47 1.92610 -0.00015 -0.00520 -0.00668 -0.01187 1.91423 A48 1.97035 -0.00258 0.00471 0.00006 0.00473 1.97509 A49 1.92210 -0.00116 0.00348 0.00033 0.00383 1.92594 A50 1.88173 -0.00109 -0.00022 -0.00301 -0.00326 1.87846 A51 1.93659 0.00150 -0.00158 0.00064 -0.00094 1.93565 A52 1.88384 0.00816 0.00150 0.01685 0.01832 1.90216 A53 1.86021 -0.00044 0.00414 0.00235 0.00656 1.86677 A54 1.92644 -0.00222 0.00133 0.00181 0.00296 1.92940 A55 2.08720 -0.00938 -0.01039 -0.03342 -0.04380 2.04340 A56 1.87783 0.00105 0.00083 0.00107 0.00183 1.87966 A57 1.82575 0.00261 0.00320 0.01240 0.01541 1.84116 A58 1.90298 -0.00049 0.00048 -0.00044 0.00005 1.90303 A59 1.91756 0.00008 -0.00031 0.00003 -0.00028 1.91728 A60 1.90754 0.00029 0.00036 0.00117 0.00153 1.90907 A61 1.90709 0.00025 -0.00058 -0.00053 -0.00111 1.90598 A62 1.92843 -0.00015 -0.00012 -0.00140 -0.00153 1.92690 A63 1.90025 0.00002 0.00017 0.00117 0.00134 1.90158 A64 1.90151 -0.00478 -0.00017 -0.01295 -0.01314 1.88837 A65 1.89496 0.00047 0.00042 0.00120 0.00158 1.89654 A66 1.89493 0.00314 -0.00069 0.00726 0.00656 1.90149 A67 1.93398 0.00051 -0.00031 -0.00011 -0.00044 1.93354 A68 1.94018 0.00069 0.00027 0.00096 0.00125 1.94142 A69 1.89736 0.00005 0.00048 0.00387 0.00433 1.90170 A70 1.95049 0.00061 0.00043 0.00154 0.00198 1.95246 A71 1.90870 -0.00050 -0.00074 -0.00443 -0.00517 1.90353 A72 1.86803 -0.00025 0.00112 0.00234 0.00347 1.87150 A73 1.92621 0.00001 0.00033 0.00084 0.00117 1.92738 A74 1.91892 -0.00004 -0.00098 -0.00109 -0.00208 1.91683 A75 1.88968 0.00015 -0.00016 0.00080 0.00064 1.89031 A76 1.95215 0.00025 0.00039 0.00084 0.00123 1.95338 A77 1.90771 -0.00017 0.00025 -0.00026 -0.00001 1.90770 A78 1.84415 -0.00050 0.00029 -0.00223 -0.00195 1.84220 A79 1.92767 -0.00004 -0.00046 -0.00041 -0.00087 1.92679 A80 1.94034 0.00045 -0.00027 0.00175 0.00148 1.94182 A81 1.88903 -0.00002 -0.00017 0.00022 0.00005 1.88907 A82 1.87338 -0.00136 -0.00094 -0.00769 -0.00862 1.86475 A83 1.90081 0.00053 -0.00087 -0.00192 -0.00278 1.89803 A84 1.91729 0.00030 0.00023 0.00305 0.00329 1.92058 A85 1.94507 0.00026 0.00126 0.00264 0.00388 1.94896 A86 1.90329 0.00074 0.00009 0.00485 0.00494 1.90823 A87 1.92332 -0.00049 0.00019 -0.00105 -0.00088 1.92244 A88 2.05894 0.00003 0.00030 -0.00079 -0.00050 2.05844 A89 1.92513 0.00007 -0.00028 -0.00119 -0.00146 1.92367 A90 1.90845 0.00006 -0.00074 0.00063 -0.00011 1.90834 A91 1.84529 -0.00017 0.00008 -0.00066 -0.00058 1.84471 A92 1.86109 0.00014 0.00038 0.00256 0.00294 1.86403 A93 1.85335 -0.00016 0.00031 -0.00049 -0.00018 1.85317 A94 1.92101 0.00051 0.00033 0.00311 0.00343 1.92444 A95 1.93247 0.00036 0.00216 0.00328 0.00544 1.93791 A96 1.93276 0.00035 -0.00553 -0.00687 -0.01239 1.92037 A97 1.89842 -0.00049 -0.00067 -0.00265 -0.00333 1.89509 A98 1.88633 -0.00018 0.00167 0.00273 0.00440 1.89072 A99 1.89176 -0.00060 0.00213 0.00039 0.00254 1.89430 A100 1.94959 0.00106 0.00358 0.00444 0.00802 1.95761 A101 1.90636 0.00100 -0.00049 0.00467 0.00415 1.91051 A102 1.99434 -0.00493 -0.00090 -0.01273 -0.01363 1.98071 A103 1.88593 -0.00096 -0.00014 -0.00547 -0.00563 1.88030 A104 1.89033 0.00167 0.00398 0.00545 0.00944 1.89977 A105 1.83095 0.00237 -0.00654 0.00370 -0.00288 1.82807 A106 1.91401 0.00013 -0.00015 0.00065 0.00082 1.91482 A107 1.80137 0.00008 -0.00157 0.00120 -0.00091 1.80046 A108 1.93816 -0.00007 -0.00145 -0.00505 -0.00647 1.93169 A109 2.02134 -0.00034 0.00160 -0.00071 0.00125 2.02259 A110 1.86351 0.00027 -0.00049 0.00114 0.00054 1.86404 A111 1.92629 -0.00008 0.00194 0.00235 0.00421 1.93051 A112 1.91538 -0.00029 0.00041 -0.00283 -0.00187 1.91351 A113 1.85845 0.00005 -0.00125 -0.00161 -0.00458 1.85387 A114 1.91191 -0.00014 -0.00020 -0.00270 -0.00237 1.90953 A115 1.96828 0.00028 -0.00117 -0.00070 -0.00111 1.96717 A116 1.89770 0.00036 -0.00017 0.00146 0.00088 1.89857 A117 1.91152 -0.00027 0.00239 0.00623 0.00888 1.92040 A118 2.01719 -0.00010 0.00178 -0.00012 0.00211 2.01931 A119 1.97746 0.00071 0.00290 0.00897 0.01241 1.98987 A120 1.95337 -0.00018 -0.00109 -0.00462 -0.00594 1.94743 A121 1.75581 -0.00038 -0.00319 -0.00104 -0.00538 1.75044 A122 1.86429 0.00001 -0.00109 -0.00299 -0.00392 1.86037 A123 1.88057 -0.00010 0.00035 -0.00026 0.00018 1.88075 A124 1.92089 0.00046 -0.00235 -0.00191 -0.00376 1.91713 A125 1.89527 0.00009 -0.00091 -0.00109 -0.00161 1.89366 A126 1.91050 -0.00014 0.00213 0.00448 0.00618 1.91668 A127 1.79056 -0.00056 -0.00295 -0.00339 -0.00838 1.78218 A128 1.99036 -0.00026 0.00133 -0.00361 -0.00162 1.98874 A129 1.95180 0.00041 0.00234 0.00505 0.00815 1.95995 A130 2.13771 0.00293 0.00006 0.00248 0.00248 2.14019 A131 2.05190 0.00264 0.00558 0.01207 0.01758 2.06948 A132 2.08853 -0.00547 -0.00662 -0.01353 -0.02021 2.06832 A133 2.13908 0.00036 -0.00072 0.00039 -0.00033 2.13875 A134 2.09972 0.00004 0.00014 0.00151 0.00165 2.10137 A135 2.04433 -0.00040 0.00060 -0.00192 -0.00132 2.04301 A136 2.07737 -0.00034 0.00023 -0.00050 -0.00027 2.07710 A137 2.13143 -0.00001 -0.00029 -0.00025 -0.00054 2.13089 A138 2.07438 0.00035 0.00006 0.00076 0.00081 2.07519 A139 2.25452 -0.00049 0.00106 -0.00021 0.00085 2.25537 A140 1.83041 -0.00018 0.00028 0.00046 0.00073 1.83114 A141 2.19731 0.00068 -0.00140 -0.00029 -0.00169 2.19562 A142 2.30296 0.00066 -0.00058 0.00073 0.00014 2.30311 A143 1.94802 -0.00006 -0.00016 -0.00043 -0.00060 1.94742 A144 2.03209 -0.00060 0.00072 -0.00035 0.00037 2.03246 A145 1.99450 0.00004 -0.00003 -0.00034 -0.00038 1.99412 A146 2.10712 -0.00073 0.00059 -0.00129 -0.00072 2.10640 A147 2.18156 0.00069 -0.00057 0.00162 0.00103 2.18259 A148 2.24819 0.00006 -0.00024 -0.00047 -0.00072 2.24747 A149 2.01345 -0.00002 0.00011 0.00025 0.00036 2.01380 A150 2.02155 -0.00004 0.00014 0.00022 0.00036 2.02191 D1 3.09395 0.00015 -0.00350 -0.00061 -0.00412 3.08984 D2 1.00437 0.00009 -0.00290 0.00028 -0.00262 1.00175 D3 -1.07964 -0.00016 -0.00314 -0.00188 -0.00502 -1.08466 D4 2.58280 -0.00139 -0.02460 -0.05192 -0.07651 2.50629 D5 0.66146 -0.00008 -0.02547 -0.04914 -0.07461 0.58685 D6 -1.55373 -0.00075 -0.02477 -0.04905 -0.07382 -1.62755 D7 -0.90238 -0.00040 -0.00122 -0.00543 -0.00664 -0.90902 D8 0.90845 0.00024 -0.00032 -0.00098 -0.00130 0.90715 D9 -3.10220 -0.00057 -0.00163 -0.00748 -0.00911 -3.11130 D10 -2.94108 0.00156 0.04356 0.09540 0.13896 -2.80212 D11 1.51301 0.00081 0.04420 0.09201 0.13622 1.64923 D12 -0.72000 0.00177 0.04452 0.09697 0.14148 -0.57852 D13 -1.48588 -0.00082 -0.04545 -0.08403 -0.12948 -1.61536 D14 2.97477 -0.00066 -0.04512 -0.08444 -0.12954 2.84522 D15 0.76545 -0.00062 -0.04600 -0.08701 -0.13302 0.63243 D16 2.68128 -0.00068 -0.00763 -0.02597 -0.03359 2.64769 D17 -1.80421 -0.00027 -0.00818 -0.02393 -0.03212 -1.83633 D18 0.44744 -0.00083 -0.00740 -0.02303 -0.03043 0.41701 D19 -1.60618 -0.00039 -0.01594 -0.03189 -0.04783 -1.65401 D20 2.88417 -0.00023 -0.01288 -0.02439 -0.03727 2.84690 D21 0.60976 -0.00007 -0.01414 -0.02710 -0.04124 0.56852 D22 3.13440 -0.00043 -0.03499 -0.06392 -0.09890 3.03550 D23 -1.30921 -0.00027 -0.03431 -0.06247 -0.09678 -1.40598 D24 0.90263 0.00003 -0.03442 -0.06099 -0.09542 0.80720 D25 -1.47781 -0.00003 -0.01201 -0.02428 -0.03629 -1.51411 D26 2.96290 -0.00079 -0.01292 -0.02842 -0.04134 2.92156 D27 0.74291 -0.00037 -0.01397 -0.02905 -0.04302 0.69989 D28 2.67138 0.00047 0.00002 0.00306 0.00308 2.67446 D29 -1.77832 0.00013 0.00075 0.00367 0.00443 -1.77390 D30 0.45608 -0.00012 0.00165 0.00384 0.00549 0.46157 D31 -3.04766 -0.00080 -0.00075 -0.00276 -0.00349 -3.05115 D32 1.12768 0.00114 -0.00052 0.00438 0.00387 1.13154 D33 -0.93230 -0.00094 -0.00094 -0.00497 -0.00593 -0.93823 D34 -3.07510 0.00072 0.01081 0.03299 0.04378 -3.03132 D35 -0.96706 0.00054 0.01128 0.03058 0.04187 -0.92518 D36 1.14090 0.00046 0.01112 0.02996 0.04108 1.18198 D37 -1.63079 0.00063 -0.03664 -0.04147 -0.07901 -1.70980 D38 2.70510 0.00101 -0.03146 -0.03592 -0.06644 2.63865 D39 0.56982 0.00053 -0.03508 -0.04423 -0.07935 0.49047 D40 -2.55314 0.00455 0.06307 0.16707 0.23020 -2.32294 D41 -0.29060 -0.00202 0.05396 0.13829 0.19223 -0.09837 D42 1.68226 -0.00026 0.06047 0.15492 0.21534 1.89760 D43 1.65775 -0.00020 0.02576 0.03050 0.05664 1.71439 D44 -2.61215 -0.00024 0.02495 0.03563 0.06023 -2.55192 D45 -0.48148 0.00001 0.02674 0.03846 0.06518 -0.41630 D46 -2.77213 0.00022 0.01727 0.04010 0.05754 -2.71459 D47 -0.60830 -0.00007 0.01816 0.04031 0.05891 -0.54938 D48 1.45567 -0.00015 0.01885 0.04135 0.06028 1.51595 D49 2.34808 -0.00010 -0.03802 -0.06108 -0.09915 2.24893 D50 0.21268 -0.00030 -0.03607 -0.05760 -0.09396 0.11872 D51 -1.85288 0.00007 -0.03809 -0.06266 -0.10065 -1.95353 D52 -2.07455 -0.00006 0.00813 0.01882 0.02695 -2.04760 D53 2.06829 -0.00006 0.00828 0.01896 0.02724 2.09553 D54 0.03909 0.00032 0.00821 0.02001 0.02822 0.06731 D55 1.03562 -0.00004 0.00987 0.01505 0.02491 1.06054 D56 -1.10472 -0.00004 0.01001 0.01519 0.02520 -1.07952 D57 -3.13392 0.00034 0.00994 0.01624 0.02618 -3.10774 D58 -0.03319 0.00063 -0.00242 0.00855 0.00617 -0.02702 D59 -3.06429 -0.00061 0.01002 -0.00328 0.00671 -3.05759 D60 3.14002 0.00059 -0.00419 0.01232 0.00816 -3.13501 D61 0.10891 -0.00065 0.00825 0.00049 0.00870 0.11761 D62 1.72514 -0.00018 -0.03200 -0.06343 -0.09541 1.62973 D63 -2.41997 -0.00010 -0.03180 -0.06441 -0.09620 -2.51618 D64 -0.37662 -0.00032 -0.03176 -0.06450 -0.09626 -0.47288 D65 -1.29209 -0.00024 -0.01355 -0.03144 -0.04500 -1.33709 D66 0.84598 -0.00016 -0.01336 -0.03243 -0.04579 0.80018 D67 2.88933 -0.00039 -0.01332 -0.03252 -0.04585 2.84348 D68 0.08366 -0.00100 0.01424 0.00314 0.01735 0.10101 D69 -3.04663 -0.00097 0.01225 0.00465 0.01688 -3.02975 D70 3.09880 -0.00092 -0.00453 -0.02927 -0.03378 3.06502 D71 -0.03149 -0.00089 -0.00652 -0.02776 -0.03426 -0.06574 D72 -0.01646 -0.00001 0.00079 0.00061 0.00140 -0.01506 D73 3.12848 -0.00004 0.00060 0.00050 0.00110 3.12958 D74 -3.11823 -0.00010 0.00149 -0.00002 0.00147 -3.11675 D75 0.02671 -0.00013 0.00130 -0.00012 0.00118 0.02788 D76 1.43672 0.00043 0.02936 0.08943 0.11866 1.55538 D77 -0.59241 0.00045 0.03046 0.08787 0.11845 -0.47397 D78 -2.74508 0.00058 0.02724 0.08441 0.11168 -2.63341 D79 -1.53910 0.00037 0.03540 0.09288 0.12815 -1.41095 D80 2.71495 0.00039 0.03650 0.09132 0.12793 2.84288 D81 0.56228 0.00052 0.03328 0.08786 0.12116 0.68344 D82 0.17273 -0.00016 0.00760 0.01082 0.01848 0.19120 D83 -3.01419 -0.00009 0.00608 0.00973 0.01587 -2.99832 D84 -3.11125 -0.00004 0.00211 0.00752 0.00963 -3.10162 D85 -0.01498 0.00002 0.00059 0.00643 0.00702 -0.00796 D86 3.02494 0.00004 -0.00522 -0.00988 -0.01503 3.00991 D87 -0.11460 0.00010 -0.00353 -0.00088 -0.00437 -0.11896 D88 0.01527 0.00000 -0.00072 -0.00752 -0.00824 0.00703 D89 -3.12427 0.00006 0.00097 0.00148 0.00242 -3.12185 D90 3.12242 0.00002 -0.00184 -0.00451 -0.00635 3.11607 D91 -0.00217 0.00004 -0.00009 -0.00049 -0.00059 -0.00277 D92 -0.00816 -0.00003 0.00050 0.00496 0.00547 -0.00269 D93 3.13128 -0.00009 -0.00127 -0.00448 -0.00573 3.12555 D94 -3.12585 -0.00001 0.00068 0.00178 0.00246 -3.12339 D95 0.01251 0.00002 0.00086 0.00188 0.00274 0.01526 D96 -0.00995 0.00000 -0.00058 -0.00196 -0.00253 -0.01248 D97 3.13109 0.00000 -0.00024 -0.00099 -0.00122 3.12987 D98 3.10806 0.00007 -0.00122 0.00037 -0.00085 3.10721 D99 0.02054 0.00002 0.00054 0.00166 0.00219 0.02273 D100 -0.00625 -0.00001 -0.00014 0.00019 0.00006 -0.00619 D101 3.13590 -0.00001 -0.00047 -0.00079 -0.00126 3.13464 D102 -0.82158 -0.00239 0.00681 -0.01878 -0.01201 -0.83360 D103 -2.94949 -0.00200 0.00750 -0.01209 -0.00447 -2.95396 D104 1.25736 -0.00000 0.00964 -0.00690 0.00271 1.26007 D105 1.24378 -0.00185 0.00781 -0.01651 -0.00875 1.23503 D106 -0.88413 -0.00146 0.00851 -0.00982 -0.00120 -0.88534 D107 -2.96046 0.00053 0.01064 -0.00463 0.00597 -2.95449 D108 -2.86111 -0.00192 0.00526 -0.02078 -0.01560 -2.87671 D109 1.29417 -0.00153 0.00596 -0.01410 -0.00806 1.28611 D110 -0.78216 0.00047 0.00809 -0.00891 -0.00089 -0.78305 D111 3.04591 0.00281 -0.02027 0.00983 -0.01042 3.03549 D112 -1.15354 0.00069 -0.02005 0.00308 -0.01694 -1.17048 D113 0.95842 0.00157 -0.01947 0.00856 -0.01090 0.94752 D114 0.97782 0.00160 -0.01539 0.01236 -0.00304 0.97478 D115 3.06156 -0.00051 -0.01517 0.00561 -0.00956 3.05200 D116 -1.10966 0.00036 -0.01460 0.01109 -0.00352 -1.11318 D117 -1.13739 0.00114 -0.01540 0.01326 -0.00215 -1.13954 D118 0.94635 -0.00098 -0.01518 0.00651 -0.00867 0.93768 D119 3.05831 -0.00010 -0.01460 0.01199 -0.00263 3.05568 D120 -0.91336 -0.00215 -0.01847 -0.03430 -0.05273 -0.96609 D121 -3.01292 -0.00210 -0.01923 -0.03514 -0.05435 -3.06727 D122 1.17133 -0.00182 -0.01970 -0.03327 -0.05293 1.11841 D123 1.09027 0.00135 -0.02052 -0.02675 -0.04727 1.04300 D124 -1.00929 0.00140 -0.02128 -0.02759 -0.04888 -1.05818 D125 -3.10822 0.00169 -0.02175 -0.02572 -0.04747 3.12750 D126 -3.11081 0.00021 -0.01955 -0.02989 -0.04946 3.12291 D127 1.07280 0.00025 -0.02031 -0.03072 -0.05107 1.02173 D128 -1.02612 0.00054 -0.02078 -0.02886 -0.04966 -1.07578 D129 0.65916 0.00114 -0.03053 0.06367 0.03314 0.69230 D130 2.74446 0.00126 -0.02879 0.06269 0.03391 2.77838 D131 -1.49437 0.00186 -0.03799 0.06263 0.02467 -1.46970 D132 -1.34529 -0.00106 -0.03186 0.05425 0.02238 -1.32292 D133 0.74001 -0.00094 -0.03012 0.05327 0.02315 0.76316 D134 2.78437 -0.00033 -0.03932 0.05321 0.01390 2.79827 D135 2.83174 0.00015 -0.03505 0.05537 0.02030 2.85204 D136 -1.36614 0.00027 -0.03331 0.05440 0.02107 -1.34507 D137 0.67821 0.00088 -0.04251 0.05434 0.01183 0.69004 D138 0.24539 -0.00287 -0.07629 -0.12778 -0.20403 0.04136 D139 -3.00132 -0.00164 -0.08833 -0.11703 -0.20537 3.07650 D140 2.38493 0.00109 -0.07810 -0.12686 -0.20484 2.18009 D141 -0.86178 0.00232 -0.09014 -0.11611 -0.20618 -1.06796 D142 -1.79559 -0.00138 -0.08104 -0.13665 -0.21778 -2.01336 D143 1.24089 -0.00015 -0.09308 -0.12590 -0.21912 1.02177 D144 3.08685 -0.00009 0.00262 -0.01172 -0.00910 3.07775 D145 0.95882 0.00012 0.00304 -0.00771 -0.00467 0.95415 D146 -1.12457 -0.00005 0.00366 -0.00854 -0.00488 -1.12945 D147 -1.10028 -0.00014 0.00219 -0.01227 -0.01008 -1.11036 D148 3.05488 0.00008 0.00260 -0.00826 -0.00565 3.04922 D149 0.97149 -0.00009 0.00322 -0.00908 -0.00586 0.96562 D150 0.99009 -0.00005 0.00195 -0.01203 -0.01007 0.98002 D151 -1.13794 0.00017 0.00237 -0.00802 -0.00565 -1.14359 D152 3.06186 -0.00000 0.00299 -0.00884 -0.00586 3.05600 D153 -3.11042 0.00005 0.01423 -0.01773 -0.00350 -3.11392 D154 -0.98846 -0.00010 0.01433 -0.02024 -0.00590 -0.99437 D155 1.04346 -0.00022 0.01411 -0.02114 -0.00703 1.03644 D156 -0.98149 -0.00003 0.01450 -0.01777 -0.00328 -0.98477 D157 1.14047 -0.00017 0.01460 -0.02028 -0.00568 1.13479 D158 -3.11079 -0.00029 0.01438 -0.02118 -0.00680 -3.11759 D159 1.11581 0.00022 0.01379 -0.01662 -0.00283 1.11298 D160 -3.04541 0.00007 0.01390 -0.01913 -0.00523 -3.05065 D161 -1.01349 -0.00005 0.01368 -0.02003 -0.00635 -1.01984 D162 1.03162 -0.00008 0.00110 -0.05659 -0.05482 0.97680 D163 3.10031 -0.00004 -0.00094 -0.06097 -0.06252 3.03780 D164 -1.05931 0.00004 0.00120 -0.05250 -0.05135 -1.11066 D165 -1.04822 -0.00003 0.00201 -0.05098 -0.04829 -1.09651 D166 1.02048 0.00001 -0.00003 -0.05536 -0.05599 0.96449 D167 -3.13915 0.00009 0.00212 -0.04689 -0.04482 3.09921 D168 3.10783 -0.00009 0.00089 -0.05466 -0.05311 3.05472 D169 -1.10666 -0.00005 -0.00115 -0.05905 -0.06081 -1.16747 D170 1.01690 0.00004 0.00100 -0.05057 -0.04964 0.96726 D171 2.94888 -0.00040 -0.02456 -0.06010 -0.08466 2.86422 D172 -0.20375 -0.00042 -0.02263 -0.06158 -0.08421 -0.28796 D173 0.78652 -0.00038 -0.02447 -0.05743 -0.08189 0.70462 D174 -2.36611 -0.00040 -0.02254 -0.05891 -0.08144 -2.44755 D175 -1.18103 -0.00018 -0.02502 -0.05769 -0.08270 -1.26374 D176 1.94952 -0.00021 -0.02309 -0.05917 -0.08225 1.86727 D177 2.89048 0.00023 0.01040 0.00333 0.01346 2.90394 D178 0.75434 -0.00033 0.00809 -0.00690 0.00081 0.75515 D179 -1.20685 -0.00007 0.00937 -0.00522 0.00403 -1.20282 D180 -1.30115 0.00026 0.01001 0.00458 0.01453 -1.28662 D181 2.84589 -0.00030 0.00769 -0.00564 0.00188 2.84777 D182 0.88470 -0.00004 0.00897 -0.00397 0.00510 0.88979 D183 0.81826 0.00030 0.01204 0.00745 0.01953 0.83779 D184 -1.31789 -0.00026 0.00973 -0.00278 0.00688 -1.31101 D185 3.00411 0.00000 0.01101 -0.00110 0.01010 3.01420 D186 -1.74279 0.00013 0.04353 0.05551 0.09919 -1.64361 D187 0.27174 0.00014 0.03995 0.05172 0.09157 0.36332 D188 2.38569 0.00014 0.04157 0.05373 0.09515 2.48084 D189 2.43874 0.00029 0.04455 0.06049 0.10514 2.54388 D190 -1.82991 0.00031 0.04097 0.05670 0.09753 -1.73238 D191 0.28404 0.00030 0.04259 0.05870 0.10110 0.38514 D192 0.32301 -0.00015 0.04386 0.05469 0.09846 0.42148 D193 2.33755 -0.00014 0.04028 0.05090 0.09085 2.42840 D194 -1.83168 -0.00014 0.04190 0.05291 0.09442 -1.73726 D195 -0.73754 0.00042 -0.03548 -0.03659 -0.07215 -0.80969 D196 -2.77054 0.00013 -0.03097 -0.03232 -0.06320 -2.83374 D197 1.37245 0.00056 -0.03196 -0.02853 -0.06028 1.31217 D198 1.42622 0.00042 -0.03389 -0.03279 -0.06667 1.35955 D199 -0.60678 0.00013 -0.02938 -0.02851 -0.05771 -0.66450 D200 -2.74698 0.00057 -0.03037 -0.02473 -0.05480 -2.80178 D201 -2.90831 0.00024 -0.03631 -0.03659 -0.07315 -2.98146 D202 1.34187 -0.00005 -0.03180 -0.03232 -0.06420 1.27767 D203 -0.79832 0.00039 -0.03280 -0.02853 -0.06129 -0.85961 D204 0.01425 0.00003 0.00153 0.00398 0.00550 0.01975 D205 3.13819 0.00002 -0.00030 -0.00019 -0.00049 3.13770 D206 -3.12401 0.00001 0.00134 0.00388 0.00521 -3.11881 D207 -0.00007 -0.00001 -0.00048 -0.00030 -0.00078 -0.00085 D208 0.01115 -0.00004 -0.00033 -0.00390 -0.00422 0.00693 D209 -3.11633 -0.00004 0.00113 -0.00057 0.00056 -3.11577 D210 3.10937 -0.00002 -0.00171 -0.00494 -0.00663 3.10274 D211 -0.01811 -0.00001 -0.00025 -0.00161 -0.00185 -0.01995 Item Value Threshold Converged? Maximum Force 0.009382 0.002500 NO RMS Force 0.001230 0.001667 YES Maximum Displacement 2.006287 0.010000 NO RMS Displacement 0.435334 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H36N7O16P3S)] Deg. of freedom 246 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 11.978521 -2.699599 0.345586 2 15 0 -1.415154 3.887793 0.218051 3 15 0 -3.658586 3.098302 -1.475363 4 15 0 -5.670149 -3.416634 -2.467123 5 8 0 -2.123850 3.597324 -1.226061 6 8 0 0.072640 3.369547 -0.060033 7 8 0 -3.415605 1.522076 -1.516602 8 8 0 -4.653368 -3.093982 -1.265576 9 8 0 -2.155849 2.765220 1.119710 10 8 0 -3.837310 3.457803 -3.039859 11 8 0 -5.038533 -4.768083 -3.075352 12 8 0 -6.970797 -3.968004 -1.689842 13 8 0 1.242271 -0.457473 -0.294005 14 8 0 -4.802087 -3.186271 1.487795 15 8 0 -2.709731 -0.813318 -0.261524 16 8 0 -1.454102 5.266446 0.723407 17 8 0 -4.689883 3.626517 -0.565547 18 8 0 -5.913512 -2.305840 -3.415270 19 8 0 3.679503 -1.256275 -0.251615 20 8 0 9.238877 1.267009 -0.843706 21 7 0 4.528542 0.352034 -1.608350 22 7 0 8.660338 -0.899477 -1.223882 23 7 0 -0.173479 -0.092227 5.761032 24 7 0 -2.047608 -1.644514 1.832031 25 7 0 -0.126671 -1.411683 3.006435 26 7 0 -2.460723 0.151893 5.434391 27 7 0 -3.597910 -0.610561 3.444388 28 6 0 1.886575 1.847206 -0.609845 29 6 0 2.094111 0.362623 -1.046620 30 6 0 10.289122 -1.956580 0.308718 31 6 0 0.353130 2.048469 -0.598396 32 6 0 10.007888 -1.422081 -1.102685 33 6 0 5.884572 -0.172049 -1.633353 34 6 0 -4.467474 0.618764 -1.115251 35 6 0 6.894782 0.821462 -1.037651 36 6 0 2.464061 2.057813 0.799727 37 6 0 2.485814 2.865989 -1.610366 38 6 0 -2.834422 -1.905035 0.650672 39 6 0 -3.871722 -0.779709 -1.117423 40 6 0 -4.355222 -2.010139 0.865697 41 6 0 -4.844390 -1.842323 -0.565383 42 6 0 3.525869 -0.221853 -0.906463 43 6 0 8.371148 0.423709 -1.029436 44 6 0 -1.262412 -0.265330 4.982943 45 6 0 -2.388254 -0.997418 3.007704 46 6 0 -1.186512 -0.873405 3.711490 47 6 0 -0.679637 -1.852588 1.904990 48 6 0 -3.534458 -0.047752 4.656530 49 1 0 11.977347 -3.005074 1.660158 50 1 0 -2.091308 2.974848 2.063459 51 1 0 -4.249288 4.329378 -3.139604 52 1 0 -4.356622 -4.565969 -3.733377 53 1 0 -7.767699 -3.805712 -2.216278 54 1 0 1.815950 -1.196809 0.007365 55 1 0 -4.928811 -2.978742 2.426557 56 1 0 4.337372 1.199555 -2.117292 57 1 0 7.906396 -1.563043 -1.306050 58 1 0 -0.272813 0.355839 6.656478 59 1 0 0.734094 -0.377231 5.433981 60 1 0 1.849112 0.291330 -2.127545 61 1 0 10.230616 -1.131796 1.023871 62 1 0 9.551394 -2.717729 0.582632 63 1 0 -0.054091 1.989926 -1.613383 64 1 0 -0.138736 1.300594 0.024357 65 1 0 10.153418 -2.212824 -1.847201 66 1 0 10.693879 -0.604159 -1.332476 67 1 0 6.157998 -0.422395 -2.667042 68 1 0 5.851372 -1.098492 -1.054408 69 1 0 -4.817704 0.907026 -0.119819 70 1 0 -5.293585 0.662075 -1.833017 71 1 0 6.847986 1.776181 -1.573454 72 1 0 6.619579 1.040289 0.001388 73 1 0 2.325215 2.565063 -2.654112 74 1 0 2.019481 1.344947 1.502105 75 1 0 2.264022 3.071234 1.158436 76 1 0 3.548168 1.899974 0.788533 77 1 0 2.010413 3.838862 -1.467742 78 1 0 3.555922 3.052856 -1.455970 79 1 0 -2.442514 -2.828350 0.205811 80 1 0 -3.577755 -1.035807 -2.139859 81 1 0 -4.653855 -1.119085 1.427328 82 1 0 -5.896492 -1.548054 -0.612384 83 1 0 -0.150657 -2.330962 1.093554 84 1 0 -4.477973 0.295432 5.068871 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0621332 0.0215332 0.0205501 808 basis functions, 1584 primitive gaussians, 808 cartesian basis functions 200 alpha electrons 200 beta electrons nuclear repulsion energy 7640.8765672005 Hartrees. NAtoms= 84 NActive= 84 NUniq= 84 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) (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) (A) (A) (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= 9.98D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -3831.25815026 A.U. after 15 cycles Convg = 0.8971D-08 -V/T = 2.0071 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.008295179 RMS 0.001335216 Step number 13 out of a maximum of 457 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.22D+00 RLast= 1.00D+00 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00165 0.00230 0.00234 0.00243 0.00249 Eigenvalues --- 0.00291 0.00346 0.00451 0.00496 0.00864 Eigenvalues --- 0.00980 0.01198 0.01362 0.01423 0.01641 Eigenvalues --- 0.01842 0.01861 0.01892 0.02096 0.02160 Eigenvalues --- 0.02175 0.02216 0.02218 0.02245 0.02281 Eigenvalues --- 0.02325 0.02364 0.02368 0.02383 0.02384 Eigenvalues --- 0.02406 0.02519 0.02560 0.02719 0.02874 Eigenvalues --- 0.02894 0.02906 0.03021 0.03150 0.03606 Eigenvalues --- 0.03751 0.04045 0.04312 0.04491 0.04508 Eigenvalues --- 0.04799 0.04869 0.04891 0.04954 0.05014 Eigenvalues --- 0.05028 0.05107 0.05231 0.05286 0.05342 Eigenvalues --- 0.05351 0.05396 0.05401 0.05441 0.05481 Eigenvalues --- 0.05483 0.05491 0.05505 0.05540 0.05548 Eigenvalues --- 0.05556 0.05586 0.05610 0.05642 0.05665 Eigenvalues --- 0.05741 0.05747 0.05766 0.06131 0.06339 Eigenvalues --- 0.06473 0.06785 0.07080 0.07575 0.08556 Eigenvalues --- 0.09128 0.09702 0.09727 0.09820 0.10513 Eigenvalues --- 0.10932 0.11527 0.11727 0.12902 0.12917 Eigenvalues --- 0.12981 0.13459 0.13562 0.13741 0.13803 Eigenvalues --- 0.13819 0.13892 0.14194 0.14228 0.14401 Eigenvalues --- 0.14834 0.14908 0.15613 0.15673 0.15740 Eigenvalues --- 0.15857 0.15940 0.15997 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16002 0.16006 0.16011 0.16013 0.16070 Eigenvalues --- 0.16094 0.16130 0.16382 0.16582 0.16713 Eigenvalues --- 0.17448 0.18161 0.18923 0.20263 0.20580 Eigenvalues --- 0.21322 0.21405 0.21595 0.21699 0.21741 Eigenvalues --- 0.21880 0.21973 0.22012 0.22027 0.22037 Eigenvalues --- 0.22072 0.22166 0.22362 0.22705 0.23259 Eigenvalues --- 0.23547 0.23864 0.23989 0.24609 0.24805 Eigenvalues --- 0.24887 0.24938 0.24976 0.24998 0.25001 Eigenvalues --- 0.25007 0.25048 0.25114 0.25226 0.25435 Eigenvalues --- 0.25924 0.25938 0.26151 0.26680 0.26793 Eigenvalues --- 0.27098 0.27250 0.27568 0.28038 0.28071 Eigenvalues --- 0.30977 0.33860 0.33958 0.34056 0.34125 Eigenvalues --- 0.34198 0.34219 0.34256 0.34268 0.34272 Eigenvalues --- 0.34297 0.34337 0.34384 0.34432 0.34458 Eigenvalues --- 0.34487 0.34529 0.34551 0.34573 0.34667 Eigenvalues --- 0.34688 0.34799 0.35112 0.36217 0.36343 Eigenvalues --- 0.38352 0.38586 0.39239 0.39773 0.39782 Eigenvalues --- 0.40604 0.41692 0.43222 0.43982 0.44172 Eigenvalues --- 0.45074 0.47875 0.48539 0.49388 0.50104 Eigenvalues --- 0.50629 0.50792 0.51328 0.51465 0.52023 Eigenvalues --- 0.52959 0.53341 0.55529 0.55679 0.56571 Eigenvalues --- 0.58765 0.61085 0.61125 0.61881 0.64060 Eigenvalues --- 0.64542 0.65176 0.69636 0.70807 0.76563 Eigenvalues --- 0.76793 0.77047 0.79854 0.89544 0.93227 Eigenvalues --- 0.93624 0.94215 0.95610 0.97675 0.99137 Eigenvalues --- 0.99269 0.99875 1.00528 1.00766 1.01301 Eigenvalues --- 1.024151000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.625 < 0.840 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.07129 -0.07129 Cosine: 0.998 > 0.970 Length: 1.002 GDIIS step was calculated using 2 of the last 13 vectors. Maximum step size ( 1.000) exceeded in Quadratic search. -- Step size scaled by 0.728 Iteration 1 RMS(Cart)= 0.39110689 RMS(Int)= 0.01346582 Iteration 2 RMS(Cart)= 0.04917477 RMS(Int)= 0.00028460 Iteration 3 RMS(Cart)= 0.00072230 RMS(Int)= 0.00010520 Iteration 4 RMS(Cart)= 0.00000035 RMS(Int)= 0.00010520 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.48833 0.00028 -0.00003 0.00016 0.00013 3.48846 R2 2.55037 0.00003 0.00001 0.00022 0.00022 2.55060 R3 3.08904 0.00120 0.00021 0.00308 0.00330 3.09234 R4 3.02323 -0.00216 -0.00016 -0.00452 -0.00468 3.01855 R5 3.05983 -0.00206 0.00011 -0.00058 -0.00047 3.05936 R6 2.77577 0.00140 0.00000 0.00066 0.00066 2.77643 R7 3.08587 0.00123 0.00019 0.00292 0.00311 3.08897 R8 3.01483 0.00013 -0.00001 -0.00073 -0.00074 3.01409 R9 3.05226 -0.00223 -0.00003 -0.00280 -0.00283 3.04943 R10 2.78397 0.00101 -0.00002 0.00014 0.00013 2.78409 R11 3.03633 0.00120 0.00002 0.00065 0.00067 3.03700 R12 3.04433 -0.00149 0.00002 -0.00147 -0.00145 3.04289 R13 3.04701 -0.00189 -0.00010 -0.00345 -0.00354 3.04347 R14 2.79786 0.00037 -0.00004 -0.00073 -0.00076 2.79710 R15 2.74743 0.00008 0.00006 0.00032 0.00038 2.74781 R16 2.72768 -0.00045 -0.00007 -0.00203 -0.00210 2.72558 R17 2.73417 0.00094 0.00033 0.00592 0.00625 2.74042 R18 1.83096 0.00278 -0.00002 0.00182 0.00180 1.83276 R19 1.83149 0.00313 -0.00002 0.00197 0.00195 1.83344 R20 1.83104 0.00263 -0.00002 0.00156 0.00154 1.83257 R21 1.83072 0.00304 -0.00001 0.00207 0.00206 1.83278 R22 2.64873 0.00388 -0.00043 -0.00134 -0.00178 2.64696 R23 1.85785 -0.00106 0.00021 0.00196 0.00217 1.86002 R24 2.65234 -0.00144 -0.00017 -0.00488 -0.00505 2.64729 R25 1.83255 0.00055 0.00002 0.00098 0.00099 1.83354 R26 2.69873 -0.00071 0.00030 0.00267 0.00304 2.70178 R27 2.72797 -0.00050 0.00020 0.00166 0.00170 2.72967 R28 2.33169 -0.00144 0.00001 -0.00126 -0.00125 2.33044 R29 2.31336 -0.00068 0.00002 -0.00025 -0.00023 2.31312 R30 2.74766 0.00212 -0.00008 0.00149 0.00141 2.74907 R31 2.55452 0.00357 -0.00006 0.00184 0.00178 2.55630 R32 1.90278 0.00344 0.00009 0.00377 0.00386 1.90663 R33 2.74088 0.00321 -0.00003 0.00374 0.00371 2.74459 R34 2.58572 0.00160 -0.00005 0.00015 0.00011 2.58583 R35 1.90431 0.00180 0.00000 0.00153 0.00153 1.90585 R36 2.55019 0.00177 -0.00001 0.00166 0.00165 2.55185 R37 1.90146 0.00198 0.00001 0.00204 0.00205 1.90351 R38 1.90092 0.00197 0.00002 0.00218 0.00220 1.90312 R39 2.72708 0.00029 0.00012 0.00327 0.00339 2.73047 R40 2.61642 0.00178 -0.00007 0.00176 0.00169 2.61811 R41 2.61846 0.00071 0.00001 0.00066 0.00067 2.61912 R42 2.61173 0.00211 -0.00005 0.00176 0.00172 2.61344 R43 2.47356 -0.00108 0.00001 -0.00128 -0.00127 2.47229 R44 2.54505 0.00029 0.00008 0.00175 0.00183 2.54688 R45 2.53381 -0.00048 -0.00003 -0.00129 -0.00132 2.53248 R46 2.53788 0.00043 0.00014 0.00328 0.00342 2.54130 R47 2.52833 0.00021 0.00005 0.00147 0.00152 2.52985 R48 2.95053 0.00228 0.00051 0.00861 0.00912 2.95966 R49 2.92272 -0.00013 -0.00054 -0.01150 -0.01204 2.91069 R50 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-0.00001 0.00140 0.02734 0.02875 -2.01885 D53 2.09553 -0.00006 0.00141 0.02658 0.02800 2.12353 D54 0.06731 0.00046 0.00147 0.03047 0.03193 0.09924 D55 1.06054 -0.00008 0.00129 0.01975 0.02104 1.08158 D56 -1.07952 -0.00012 0.00131 0.01899 0.02030 -1.05922 D57 -3.10774 0.00039 0.00136 0.02288 0.02423 -3.08351 D58 -0.02702 0.00050 0.00032 0.01761 0.01790 -0.00911 D59 -3.05759 -0.00113 0.00035 -0.01988 -0.01950 -3.07708 D60 -3.13501 0.00056 0.00042 0.02519 0.02558 -3.10942 D61 0.11761 -0.00107 0.00045 -0.01230 -0.01182 0.10579 D62 1.62973 -0.00018 -0.00495 -0.07978 -0.08473 1.54501 D63 -2.51618 -0.00008 -0.00500 -0.08038 -0.08537 -2.60155 D64 -0.47288 -0.00025 -0.00500 -0.08102 -0.08602 -0.55890 D65 -1.33709 -0.00030 -0.00234 -0.04588 -0.04822 -1.38531 D66 0.80018 -0.00019 -0.00238 -0.04649 -0.04886 0.75132 D67 2.84348 -0.00037 -0.00238 -0.04713 -0.04951 2.79397 D68 0.10101 -0.00105 0.00090 -0.00778 -0.00690 0.09411 D69 -3.02975 -0.00095 0.00088 -0.01378 -0.01293 -3.04268 D70 3.06502 -0.00090 -0.00175 -0.04206 -0.04380 3.02122 D71 -0.06574 -0.00081 -0.00178 -0.04807 -0.04982 -0.11556 D72 -0.01506 0.00002 0.00007 0.00222 0.00230 -0.01276 D73 3.12958 -0.00002 0.00006 -0.00002 0.00004 3.12961 D74 -3.11675 -0.00013 0.00008 -0.00169 -0.00162 -3.11837 D75 0.02788 -0.00017 0.00006 -0.00394 -0.00388 0.02401 D76 1.55538 0.00048 0.00616 0.13017 0.13622 1.69160 D77 -0.47397 0.00066 0.00615 0.12654 0.13280 -0.34117 D78 -2.63341 0.00111 0.00580 0.12762 0.13344 -2.49997 D79 -1.41095 0.00025 0.00665 0.12753 0.13406 -1.27689 D80 2.84288 0.00043 0.00664 0.12390 0.13064 2.97352 D81 0.68344 0.00088 0.00629 0.12497 0.13128 0.81472 D82 0.19120 -0.00031 0.00096 0.00580 0.00676 0.19796 D83 -2.99832 -0.00045 0.00082 0.00639 0.00720 -2.99111 D84 -3.10162 0.00001 0.00050 0.00785 0.00835 -3.09327 D85 -0.00796 -0.00013 0.00036 0.00844 0.00880 0.00084 D86 3.00991 0.00027 -0.00078 -0.00514 -0.00592 3.00400 D87 -0.11896 0.00019 -0.00023 0.00648 0.00623 -0.11274 D88 0.00703 0.00022 -0.00043 -0.00760 -0.00803 -0.00100 D89 -3.12185 0.00014 0.00013 0.00403 0.00412 -3.11773 D90 3.11607 0.00013 -0.00033 0.00002 -0.00031 3.11576 D91 -0.00277 0.00010 -0.00003 0.00272 0.00268 -0.00008 D92 -0.00269 -0.00020 0.00028 0.00307 0.00336 0.00067 D93 3.12555 -0.00014 -0.00030 -0.00926 -0.00962 3.11592 D94 -3.12339 0.00004 0.00013 0.00200 0.00212 -3.12127 D95 0.01526 0.00008 0.00014 0.00417 0.00431 0.01957 D96 -0.01248 -0.00003 -0.00013 -0.00183 -0.00195 -0.01443 D97 3.12987 -0.00015 -0.00006 -0.00399 -0.00405 3.12581 D98 3.10721 0.00003 -0.00004 0.00725 0.00721 3.11442 D99 0.02273 0.00026 0.00011 0.00658 0.00670 0.02943 D100 -0.00619 -0.00012 0.00000 -0.00338 -0.00337 -0.00956 D101 3.13464 0.00001 -0.00007 -0.00120 -0.00127 3.13338 D102 -0.83360 -0.00261 -0.00062 -0.05110 -0.05184 -0.88544 D103 -2.95396 -0.00137 -0.00023 -0.03136 -0.03148 -2.98544 D104 1.26007 -0.00033 0.00014 -0.03907 -0.03892 1.22115 D105 1.23503 -0.00228 -0.00045 -0.04794 -0.04854 1.18649 D106 -0.88534 -0.00104 -0.00006 -0.02820 -0.02818 -0.91352 D107 -2.95449 0.00000 0.00031 -0.03591 -0.03561 -2.99010 D108 -2.87671 -0.00270 -0.00081 -0.05322 -0.05414 -2.93085 D109 1.28611 -0.00145 -0.00042 -0.03349 -0.03378 1.25233 D110 -0.78305 -0.00041 -0.00005 -0.04120 -0.04122 -0.82426 D111 3.03549 0.00357 -0.00054 0.06171 0.06112 3.09660 D112 -1.17048 0.00123 -0.00088 0.04331 0.04248 -1.12800 D113 0.94752 0.00211 -0.00057 0.05205 0.05150 0.99902 D114 0.97478 0.00143 -0.00016 0.06210 0.06189 1.03666 D115 3.05200 -0.00092 -0.00050 0.04371 0.04325 3.09525 D116 -1.11318 -0.00003 -0.00018 0.05245 0.05226 -1.06092 D117 -1.13954 0.00099 -0.00011 0.06117 0.06102 -1.07853 D118 0.93768 -0.00136 -0.00045 0.04278 0.04238 0.98006 D119 3.05568 -0.00048 -0.00014 0.05152 0.05139 3.10707 D120 -0.96609 -0.00240 -0.00274 -0.02654 -0.02928 -0.99537 D121 -3.06727 -0.00227 -0.00282 -0.02750 -0.03032 -3.09759 D122 1.11841 -0.00193 -0.00275 -0.02198 -0.02474 1.09367 D123 1.04300 0.00133 -0.00245 -0.01467 -0.01712 1.02588 D124 -1.05818 0.00145 -0.00254 -0.01563 -0.01817 -1.07635 D125 3.12750 0.00179 -0.00246 -0.01011 -0.01258 3.11492 D126 3.12291 0.00090 -0.00257 -0.01698 -0.01954 3.10337 D127 1.02173 0.00103 -0.00265 -0.01794 -0.02059 1.00114 D128 -1.07578 0.00136 -0.00258 -0.01242 -0.01500 -1.09078 D129 0.69230 0.00097 0.00172 0.11183 0.11356 0.80586 D130 2.77838 0.00075 0.00176 0.10746 0.10924 2.88762 D131 -1.46970 0.00216 0.00128 0.11666 0.11793 -1.35177 D132 -1.32292 -0.00111 0.00116 0.10032 0.10148 -1.22143 D133 0.76316 -0.00134 0.00120 0.09595 0.09717 0.86033 D134 2.79827 0.00008 0.00072 0.10515 0.10586 2.90413 D135 2.85204 0.00032 0.00105 0.10157 0.10262 2.95465 D136 -1.34507 0.00009 0.00109 0.09720 0.09830 -1.24677 D137 0.69004 0.00151 0.00061 0.10639 0.10699 0.79703 D138 0.04136 -0.00262 -0.01059 -0.14470 -0.15549 -0.11412 D139 3.07650 -0.00085 -0.01066 -0.10905 -0.11986 2.95664 D140 2.18009 0.00068 -0.01064 -0.14909 -0.15947 2.02062 D141 -1.06796 0.00246 -0.01071 -0.11344 -0.12384 -1.19180 D142 -2.01336 -0.00083 -0.01131 -0.15046 -0.16190 -2.17527 D143 1.02177 0.00095 -0.01138 -0.11481 -0.12627 0.89550 D144 3.07775 -0.00004 -0.00047 -0.00384 -0.00431 3.07344 D145 0.95415 0.00010 -0.00024 0.00141 0.00117 0.95532 D146 -1.12945 0.00000 -0.00025 -0.00076 -0.00101 -1.13046 D147 -1.11036 -0.00010 -0.00052 -0.00517 -0.00569 -1.11605 D148 3.04922 0.00004 -0.00029 0.00008 -0.00021 3.04901 D149 0.96562 -0.00006 -0.00030 -0.00209 -0.00239 0.96323 D150 0.98002 -0.00001 -0.00052 -0.00417 -0.00469 0.97533 D151 -1.14359 0.00013 -0.00029 0.00108 0.00079 -1.14280 D152 3.05600 0.00004 -0.00030 -0.00109 -0.00139 3.05461 D153 -3.11392 0.00016 -0.00018 0.00545 0.00527 -3.10866 D154 -0.99437 -0.00013 -0.00031 0.00051 0.00021 -0.99416 D155 1.03644 -0.00013 -0.00036 -0.00098 -0.00134 1.03510 D156 -0.98477 0.00016 -0.00017 0.00621 0.00604 -0.97873 D157 1.13479 -0.00014 -0.00029 0.00127 0.00098 1.13577 D158 -3.11759 -0.00014 -0.00035 -0.00022 -0.00057 -3.11816 D159 1.11298 0.00030 -0.00015 0.00839 0.00824 1.12123 D160 -3.05065 0.00000 -0.00027 0.00346 0.00319 -3.04746 D161 -1.01984 0.00000 -0.00033 0.00197 0.00164 -1.01820 D162 0.97680 0.00108 -0.00285 0.13745 0.13485 1.11165 D163 3.03780 0.00085 -0.00325 0.12777 0.12430 -3.12109 D164 -1.11066 0.00062 -0.00267 0.13316 0.13046 -0.98020 D165 -1.09651 0.00018 -0.00251 0.13113 0.12887 -0.96765 D166 0.96449 -0.00006 -0.00291 0.12144 0.11832 1.08280 D167 3.09921 -0.00029 -0.00233 0.12684 0.12448 -3.05949 D168 3.05472 0.00088 -0.00276 0.13646 0.13395 -3.09452 D169 -1.16747 0.00064 -0.00316 0.12677 0.12340 -1.04407 D170 0.96726 0.00041 -0.00258 0.13217 0.12956 1.09682 D171 2.86422 -0.00031 -0.00440 -0.08535 -0.08975 2.77447 D172 -0.28796 -0.00040 -0.00437 -0.07950 -0.08387 -0.37183 D173 0.70462 -0.00029 -0.00425 -0.08126 -0.08551 0.61911 D174 -2.44755 -0.00039 -0.00423 -0.07541 -0.07964 -2.52719 D175 -1.26374 -0.00026 -0.00429 -0.08128 -0.08558 -1.34932 D176 1.86727 -0.00035 -0.00427 -0.07543 -0.07970 1.78757 D177 2.90394 0.00042 0.00070 -0.00037 0.00024 2.90419 D178 0.75515 -0.00015 0.00004 -0.01639 -0.01646 0.73869 D179 -1.20282 0.00011 0.00021 -0.01269 -0.01251 -1.21533 D180 -1.28662 0.00054 0.00075 0.00392 0.00465 -1.28198 D181 2.84777 -0.00003 0.00010 -0.01210 -0.01206 2.83571 D182 0.88979 0.00023 0.00026 -0.00840 -0.00811 0.88169 D183 0.83779 0.00037 0.00101 0.00414 0.00518 0.84296 D184 -1.31101 -0.00019 0.00036 -0.01189 -0.01153 -1.32254 D185 3.01420 0.00006 0.00052 -0.00818 -0.00758 3.00663 D186 -1.64361 -0.00032 0.00515 0.05422 0.05944 -1.58417 D187 0.36332 -0.00023 0.00476 0.05562 0.06032 0.42364 D188 2.48084 -0.00021 0.00494 0.05420 0.05914 2.53998 D189 2.54388 0.00011 0.00546 0.06460 0.07009 2.61397 D190 -1.73238 0.00020 0.00506 0.06601 0.07098 -1.66140 D191 0.38514 0.00023 0.00525 0.06459 0.06979 0.45493 D192 0.42148 -0.00025 0.00511 0.05710 0.06217 0.48365 D193 2.42840 -0.00016 0.00472 0.05851 0.06305 2.49146 D194 -1.73726 -0.00013 0.00490 0.05709 0.06187 -1.67539 D195 -0.80969 0.00048 -0.00375 -0.02809 -0.03189 -0.84158 D196 -2.83374 0.00045 -0.00328 -0.02933 -0.03256 -2.86630 D197 1.31217 0.00069 -0.00313 -0.01840 -0.02146 1.29070 D198 1.35955 0.00042 -0.00346 -0.02377 -0.02719 1.33236 D199 -0.66450 0.00040 -0.00300 -0.02501 -0.02787 -0.69237 D200 -2.80178 0.00063 -0.00285 -0.01408 -0.01677 -2.81855 D201 -2.98146 0.00030 -0.00380 -0.02648 -0.03037 -3.01183 D202 1.27767 0.00028 -0.00333 -0.02772 -0.03104 1.24663 D203 -0.85961 0.00051 -0.00318 -0.01679 -0.01994 -0.87955 D204 0.01975 0.00003 0.00029 0.00373 0.00401 0.02376 D205 3.13770 0.00007 -0.00003 0.00094 0.00091 3.13862 D206 -3.11881 -0.00001 0.00027 0.00149 0.00175 -3.11705 D207 -0.00085 0.00003 -0.00004 -0.00130 -0.00134 -0.00219 D208 0.00693 0.00002 -0.00022 -0.00722 -0.00743 -0.00050 D209 -3.11577 -0.00002 0.00003 -0.00503 -0.00500 -3.12076 D210 3.10274 -0.00018 -0.00034 -0.00673 -0.00706 3.09568 D211 -0.01995 -0.00022 -0.00010 -0.00454 -0.00464 -0.02459 Item Value Threshold Converged? Maximum Force 0.008295 0.002500 NO RMS Force 0.001335 0.001667 YES Maximum Displacement 2.236088 0.010000 NO RMS Displacement 0.425299 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H36N7O16P3S)] Deg. of freedom 246 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -12.350554 2.050522 1.433935 2 15 0 1.058549 -3.703571 -0.976482 3 15 0 3.276920 -2.550955 -2.471520 4 15 0 5.413625 4.002161 -1.802481 5 8 0 1.716267 -3.006986 -2.303117 6 8 0 -0.385943 -3.022042 -0.954356 7 8 0 3.145385 -1.003675 -2.107367 8 8 0 4.614439 3.288508 -0.604648 9 8 0 1.935500 -3.004740 0.191239 10 8 0 3.404392 -2.518026 -4.079830 11 8 0 4.655279 5.419337 -1.899217 12 8 0 6.810478 4.409780 -1.112218 13 8 0 -1.451178 0.791020 0.084163 14 8 0 5.361301 2.443754 1.954201 15 8 0 2.776266 0.837095 0.002466 16 8 0 0.988662 -5.170972 -0.954981 17 8 0 4.291748 -3.349668 -1.762485 18 8 0 5.521859 3.216791 -3.052422 19 8 0 -3.933476 1.329386 0.494043 20 8 0 -9.405246 -0.779839 -1.278351 21 7 0 -4.706635 0.430482 -1.444300 22 7 0 -8.870309 1.319393 -0.586020 23 7 0 1.592759 -1.880821 5.903451 24 7 0 2.636822 0.888929 2.352501 25 7 0 0.978751 0.156211 3.707522 26 7 0 3.790158 -1.798941 5.151152 27 7 0 4.506602 -0.393893 3.321695 28 6 0 -2.109747 -1.346199 -0.883002 29 6 0 -2.296005 0.208810 -0.869399 30 6 0 -10.642214 1.414578 1.142535 31 6 0 -0.592517 -1.583498 -1.001865 32 6 0 -10.240968 1.711606 -0.308796 33 6 0 -6.077350 0.890984 -1.285062 34 6 0 4.268816 -0.321739 -1.513110 35 6 0 -7.066739 -0.276241 -1.143729 36 6 0 -2.640726 -1.933431 0.437633 37 6 0 -2.782786 -2.022374 -2.102696 38 6 0 3.174744 1.541608 1.181012 39 6 0 3.765332 1.032306 -1.032019 40 6 0 4.710520 1.560981 1.082604 41 6 0 4.882916 1.878443 -0.398178 42 6 0 -3.735645 0.681678 -0.536568 43 6 0 -8.553721 0.058474 -1.012952 44 6 0 2.510938 -1.388275 5.044459 45 6 0 3.218083 -0.023006 3.218504 46 6 0 2.173197 -0.456689 4.039595 47 6 0 1.298744 0.940011 2.710100 48 6 0 4.692615 -1.282082 4.305939 49 1 0 -12.463572 1.597445 2.700302 50 1 0 1.984923 -3.577455 0.972378 51 1 0 3.787081 -3.350599 -4.398715 52 1 0 3.898058 5.362739 -2.502407 53 1 0 7.510373 4.461629 -1.781621 54 1 0 -2.059032 1.217125 0.730503 55 1 0 5.672384 1.910861 2.702981 56 1 0 -4.480630 -0.130604 -2.251812 57 1 0 -8.133839 1.937212 -0.280983 58 1 0 1.876653 -2.552070 6.598770 59 1 0 0.627637 -1.602943 5.828980 60 1 0 -2.056626 0.591753 -1.882470 61 1 0 -10.614873 0.334461 1.308907 62 1 0 -9.948065 1.900791 1.835452 63 1 0 -0.217914 -1.209350 -1.960861 64 1 0 -0.046924 -1.102503 -0.189615 65 1 0 -10.351366 2.779632 -0.527124 66 1 0 -10.884033 1.152065 -0.991390 67 1 0 -6.349675 1.520845 -2.142101 68 1 0 -6.066573 1.518173 -0.389499 69 1 0 4.654137 -0.925943 -0.686672 70 1 0 5.053833 -0.177455 -2.263774 71 1 0 -6.990639 -0.942468 -2.009831 72 1 0 -6.793833 -0.880962 -0.269025 73 1 0 -2.565235 -1.498882 -3.043819 74 1 0 -2.131957 -1.477450 1.292974 75 1 0 -2.484436 -3.015600 0.478669 76 1 0 -3.715569 -1.736005 0.526074 77 1 0 -2.414222 -3.046608 -2.208571 78 1 0 -3.868396 -2.113143 -1.984800 79 1 0 2.772812 2.561804 1.168425 80 1 0 3.313884 1.568270 -1.872612 81 1 0 5.044958 0.531493 1.241365 82 1 0 5.880592 1.629256 -0.768604 83 1 0 0.612185 1.571346 2.164366 84 1 0 5.712512 -1.632729 4.441428 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0610154 0.0203283 0.0199402 808 basis functions, 1584 primitive gaussians, 808 cartesian basis functions 200 alpha electrons 200 beta electrons nuclear repulsion energy 7565.9980127033 Hartrees. NAtoms= 84 NActive= 84 NUniq= 84 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) (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) (A) (A) (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= 9.98D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -3831.26104159 A.U. after 15 cycles Convg = 0.8865D-08 -V/T = 2.0071 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.007454346 RMS 0.001319125 Step number 14 out of a maximum of 457 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 8.11D-01 RLast= 1.00D+00 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00107 0.00230 0.00233 0.00247 0.00249 Eigenvalues --- 0.00344 0.00347 0.00451 0.00502 0.00838 Eigenvalues --- 0.00918 0.01306 0.01356 0.01429 0.01646 Eigenvalues --- 0.01839 0.01863 0.01893 0.02096 0.02154 Eigenvalues --- 0.02176 0.02212 0.02217 0.02231 0.02267 Eigenvalues --- 0.02324 0.02364 0.02370 0.02382 0.02399 Eigenvalues --- 0.02408 0.02520 0.02581 0.02716 0.02827 Eigenvalues --- 0.02894 0.02897 0.03025 0.03155 0.03605 Eigenvalues --- 0.03753 0.04051 0.04303 0.04475 0.04495 Eigenvalues --- 0.04833 0.04913 0.04966 0.05002 0.05033 Eigenvalues --- 0.05073 0.05185 0.05205 0.05290 0.05347 Eigenvalues --- 0.05373 0.05412 0.05425 0.05447 0.05479 Eigenvalues --- 0.05481 0.05490 0.05506 0.05529 0.05547 Eigenvalues --- 0.05551 0.05578 0.05598 0.05616 0.05687 Eigenvalues --- 0.05721 0.05753 0.05783 0.06161 0.06281 Eigenvalues --- 0.06502 0.07072 0.07379 0.07961 0.08566 Eigenvalues --- 0.08953 0.09630 0.09750 0.09855 0.10502 Eigenvalues --- 0.10911 0.11575 0.11676 0.12914 0.12933 Eigenvalues --- 0.12967 0.13455 0.13551 0.13689 0.13771 Eigenvalues --- 0.13870 0.13948 0.14187 0.14250 0.14411 Eigenvalues --- 0.14829 0.15117 0.15599 0.15684 0.15751 Eigenvalues --- 0.15792 0.15922 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16002 Eigenvalues --- 0.16003 0.16007 0.16009 0.16021 0.16050 Eigenvalues --- 0.16102 0.16254 0.16437 0.16552 0.16662 Eigenvalues --- 0.17526 0.17804 0.18124 0.20237 0.20450 Eigenvalues --- 0.21404 0.21433 0.21570 0.21668 0.21766 Eigenvalues --- 0.21875 0.21969 0.22010 0.22037 0.22045 Eigenvalues --- 0.22071 0.22136 0.22534 0.22841 0.23278 Eigenvalues --- 0.23547 0.23956 0.24143 0.24612 0.24788 Eigenvalues --- 0.24887 0.24956 0.24992 0.25001 0.25009 Eigenvalues --- 0.25028 0.25106 0.25130 0.25195 0.25365 Eigenvalues --- 0.25927 0.26018 0.26402 0.26609 0.26736 Eigenvalues --- 0.27100 0.27245 0.28034 0.28040 0.30564 Eigenvalues --- 0.33855 0.33956 0.34052 0.34121 0.34192 Eigenvalues --- 0.34210 0.34215 0.34263 0.34268 0.34282 Eigenvalues --- 0.34297 0.34341 0.34430 0.34456 0.34486 Eigenvalues --- 0.34528 0.34544 0.34569 0.34639 0.34673 Eigenvalues --- 0.34724 0.35097 0.36120 0.36323 0.37896 Eigenvalues --- 0.38528 0.39266 0.39635 0.39777 0.40057 Eigenvalues --- 0.41634 0.42334 0.43224 0.44087 0.44348 Eigenvalues --- 0.45306 0.47847 0.48494 0.49396 0.50244 Eigenvalues --- 0.50778 0.51060 0.51326 0.51486 0.52099 Eigenvalues --- 0.52961 0.53421 0.55544 0.55699 0.56534 Eigenvalues --- 0.58779 0.61087 0.61130 0.61865 0.64069 Eigenvalues --- 0.64509 0.65197 0.69596 0.70661 0.76561 Eigenvalues --- 0.76792 0.77046 0.79362 0.89501 0.93224 Eigenvalues --- 0.93612 0.94231 0.95527 0.97693 0.99137 Eigenvalues --- 0.99269 0.99909 1.00502 1.00757 1.01313 Eigenvalues --- 1.023101000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.609 < 0.840 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.07068 -0.07068 Cosine: 0.999 > 0.970 Length: 1.001 GDIIS step was calculated using 2 of the last 14 vectors. Maximum step size ( 1.000) exceeded in Quadratic search. -- Step size scaled by 0.406 Iteration 1 RMS(Cart)= 0.22268712 RMS(Int)= 0.01501096 Iteration 2 RMS(Cart)= 0.04206816 RMS(Int)= 0.00042160 Iteration 3 RMS(Cart)= 0.00103100 RMS(Int)= 0.00006753 Iteration 4 RMS(Cart)= 0.00000098 RMS(Int)= 0.00006753 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.48846 0.00029 0.00000 0.00043 0.00043 3.48889 R2 2.55060 -0.00005 0.00001 0.00016 0.00017 2.55077 R3 3.09234 0.00161 0.00009 0.00494 0.00503 3.09737 R4 3.01855 -0.00178 -0.00013 -0.00442 -0.00456 3.01400 R5 3.05936 -0.00265 -0.00001 -0.00051 -0.00053 3.05883 R6 2.77643 0.00144 0.00002 0.00110 0.00112 2.77755 R7 3.08897 -0.00028 0.00009 0.00402 0.00411 3.09308 R8 3.01409 0.00135 -0.00002 0.00058 0.00056 3.01465 R9 3.04943 -0.00115 -0.00008 -0.00222 -0.00230 3.04713 R10 2.78409 0.00122 0.00000 0.00044 0.00045 2.78454 R11 3.03700 0.00162 0.00002 0.00205 0.00206 3.03906 R12 3.04289 -0.00040 -0.00004 -0.00058 -0.00062 3.04227 R13 3.04347 -0.00102 -0.00010 -0.00291 -0.00301 3.04045 R14 2.79710 0.00097 -0.00002 -0.00041 -0.00043 2.79667 R15 2.74781 -0.00008 0.00001 0.00112 0.00114 2.74894 R16 2.72558 0.00021 -0.00006 -0.00097 -0.00103 2.72455 R17 2.74042 -0.00068 0.00018 0.00608 0.00626 2.74668 R18 1.83276 0.00180 0.00005 0.00255 0.00260 1.83536 R19 1.83344 0.00221 0.00006 0.00287 0.00292 1.83636 R20 1.83257 0.00183 0.00004 0.00231 0.00236 1.83493 R21 1.83278 0.00193 0.00006 0.00284 0.00290 1.83568 R22 2.64696 0.00525 -0.00005 0.00264 0.00259 2.64955 R23 1.86002 -0.00219 0.00006 0.00076 0.00082 1.86084 R24 2.64729 -0.00141 -0.00014 -0.00643 -0.00658 2.64072 R25 1.83354 0.00134 0.00003 0.00213 0.00216 1.83570 R26 2.70178 -0.00279 0.00009 -0.00052 -0.00044 2.70133 R27 2.72967 -0.00122 0.00005 0.00001 -0.00000 2.72967 R28 2.33044 -0.00136 -0.00004 -0.00176 -0.00180 2.32864 R29 2.31312 -0.00034 -0.00001 -0.00046 -0.00046 2.31266 R30 2.74907 0.00210 0.00004 0.00300 0.00305 2.75211 R31 2.55630 0.00305 0.00005 0.00294 0.00300 2.55930 R32 1.90663 0.00111 0.00011 0.00400 0.00411 1.91074 R33 2.74459 0.00250 0.00011 0.00529 0.00540 2.74999 R34 2.58583 0.00134 0.00000 0.00073 0.00073 2.58656 R35 1.90585 0.00126 0.00004 0.00202 0.00207 1.90791 R36 2.55185 0.00076 0.00005 0.00181 0.00186 2.55370 R37 1.90351 0.00099 0.00006 0.00235 0.00241 1.90592 R38 1.90312 0.00088 0.00006 0.00242 0.00248 1.90560 R39 2.73047 -0.00030 0.00010 0.00336 0.00345 2.73392 R40 2.61811 0.00053 0.00005 0.00206 0.00211 2.62022 R41 2.61912 0.00145 0.00002 0.00137 0.00139 2.62051 R42 2.61344 0.00155 0.00005 0.00250 0.00254 2.61599 R43 2.47229 -0.00010 -0.00004 -0.00099 -0.00103 2.47126 R44 2.54688 -0.00068 0.00005 0.00137 0.00142 2.54830 R45 2.53248 -0.00049 -0.00004 -0.00175 -0.00179 2.53069 R46 2.54130 -0.00063 0.00010 0.00317 0.00327 2.54457 R47 2.52985 -0.00029 0.00004 0.00138 0.00143 2.53127 R48 2.95966 0.00181 0.00026 0.01102 0.01128 2.97094 R49 2.91069 0.00238 -0.00035 -0.00802 -0.00837 2.90232 R50 2.90972 0.00039 0.00011 0.00314 0.00325 2.91297 R51 2.92624 -0.00381 -0.00000 -0.00573 -0.00573 2.92051 R52 2.93178 -0.00117 -0.00007 -0.00360 -0.00367 2.92811 R53 2.09603 -0.00328 -0.00008 -0.00635 -0.00643 2.08960 R54 2.90034 -0.00021 -0.00002 -0.00090 -0.00093 2.89941 R55 2.06584 -0.00020 -0.00000 -0.00031 -0.00031 2.06553 R56 2.06869 -0.00001 -0.00001 -0.00025 -0.00026 2.06844 R57 2.07008 0.00023 0.00001 0.00069 0.00071 2.07079 R58 2.06039 0.00015 -0.00001 0.00009 0.00009 2.06047 R59 2.07055 -0.00008 -0.00001 -0.00037 -0.00038 2.07018 R60 2.06366 0.00003 0.00000 0.00021 0.00022 2.06387 R61 2.90384 -0.00035 -0.00002 -0.00134 -0.00136 2.90248 R62 2.07475 -0.00034 -0.00001 -0.00102 -0.00103 2.07371 R63 2.06622 -0.00021 0.00002 0.00050 0.00053 2.06674 R64 2.87734 -0.00094 0.00014 0.00371 0.00384 2.88119 R65 2.06710 -0.00050 -0.00000 -0.00062 -0.00063 2.06647 R66 2.07058 0.00028 0.00003 0.00110 0.00112 2.07170 R67 2.89088 0.00096 0.00004 0.00244 0.00248 2.89336 R68 2.06990 0.00006 -0.00002 -0.00078 -0.00081 2.06910 R69 2.07464 0.00008 0.00005 0.00177 0.00182 2.07645 R70 2.06869 -0.00018 -0.00002 -0.00077 -0.00079 2.06790 R71 2.06767 -0.00080 0.00004 -0.00004 -0.00000 2.06767 R72 2.07189 -0.00036 0.00004 0.00169 0.00173 2.07362 R73 2.07619 -0.00008 0.00003 0.00105 0.00108 2.07728 R74 2.06673 -0.00042 0.00008 0.00212 0.00220 2.06893 R75 2.07068 0.00024 -0.00008 -0.00263 -0.00271 2.06797 R76 2.90838 -0.00047 -0.00003 -0.00132 -0.00128 2.90710 R77 2.07225 0.00030 -0.00004 -0.00098 -0.00101 2.07124 R78 2.90717 0.00191 -0.00023 -0.00439 -0.00465 2.90252 R79 2.06807 -0.00007 0.00001 -0.00006 -0.00006 2.06801 R80 2.88034 0.00191 0.00014 0.00726 0.00743 2.88777 R81 2.06741 0.00025 -0.00004 -0.00115 -0.00119 2.06622 R82 2.06549 -0.00041 -0.00003 -0.00130 -0.00133 2.06416 R83 2.66691 -0.00023 -0.00001 -0.00054 -0.00054 2.66637 R84 2.64160 -0.00038 -0.00002 -0.00073 -0.00075 2.64085 R85 2.04210 0.00128 0.00002 0.00128 0.00130 2.04340 R86 2.05407 0.00065 0.00009 0.00321 0.00329 2.05737 A1 1.68097 0.00030 0.00001 0.00072 0.00073 1.68170 A2 1.76509 0.00167 0.00003 0.00386 0.00392 1.76901 A3 1.75512 0.00113 0.00037 0.01473 0.01512 1.77024 A4 2.04445 -0.00205 -0.00010 -0.00666 -0.00677 2.03768 A5 1.87097 -0.00426 -0.00006 -0.00944 -0.00953 1.86143 A6 1.96375 0.00310 -0.00017 0.00014 -0.00005 1.96369 A7 2.03346 0.00012 -0.00002 -0.00145 -0.00149 2.03197 A8 1.73998 -0.00392 0.00016 -0.00088 -0.00071 1.73927 A9 1.75564 0.00288 -0.00000 0.00411 0.00410 1.75974 A10 2.04522 -0.00031 0.00009 0.00282 0.00291 2.04814 A11 1.78674 -0.00077 0.00007 0.00083 0.00091 1.78764 A12 2.06331 0.00216 -0.00013 -0.00137 -0.00150 2.06181 A13 2.02229 -0.00034 -0.00015 -0.00455 -0.00470 2.01758 A14 1.77358 0.00022 -0.00004 -0.00067 -0.00071 1.77288 A15 1.79697 -0.00067 0.00016 0.00384 0.00401 1.80098 A16 2.01546 0.00043 -0.00007 -0.00109 -0.00116 2.01430 A17 1.78387 -0.00027 0.00000 -0.00094 -0.00094 1.78293 A18 2.03834 -0.00017 -0.00004 -0.00163 -0.00167 2.03666 A19 2.01839 0.00033 0.00000 0.00089 0.00089 2.01928 A20 2.19694 0.00584 -0.00038 -0.00354 -0.00392 2.19302 A21 2.15331 -0.00490 0.00041 0.00672 0.00712 2.16043 A22 2.08116 0.00745 -0.00038 -0.00338 -0.00376 2.07740 A23 2.03290 0.00562 -0.00020 -0.00003 -0.00023 2.03267 A24 1.93225 -0.00028 -0.00025 -0.00978 -0.01003 1.92222 A25 1.91902 0.00032 -0.00017 -0.00564 -0.00581 1.91321 A26 1.93236 0.00029 -0.00011 -0.00385 -0.00396 1.92840 A27 1.92156 0.00018 -0.00002 -0.00051 -0.00053 1.92102 A28 1.82813 -0.00123 0.00013 -0.00025 -0.00012 1.82801 A29 1.85771 -0.00180 -0.00025 -0.01315 -0.01340 1.84431 A30 1.91019 0.00075 0.00020 0.00433 0.00404 1.91423 A31 2.14611 -0.00006 -0.00012 -0.00429 -0.00442 2.14170 A32 2.06543 0.00013 0.00010 0.00372 0.00380 2.06923 A33 2.07093 -0.00007 0.00002 0.00028 0.00029 2.07122 A34 2.12556 -0.00021 -0.00021 -0.00777 -0.00819 2.11737 A35 2.05555 0.00031 0.00004 0.00173 0.00156 2.05711 A36 2.08278 -0.00007 -0.00001 -0.00052 -0.00074 2.08204 A37 2.08349 -0.00016 -0.00000 -0.00027 -0.00027 2.08322 A38 2.09894 0.00010 -0.00001 -0.00017 -0.00019 2.09875 A39 2.10019 0.00006 0.00001 0.00066 0.00066 2.10086 A40 2.27566 -0.00096 0.00010 0.00324 0.00333 2.27899 A41 2.15551 0.00056 -0.00008 -0.00323 -0.00332 2.15220 A42 1.84215 0.00041 -0.00001 0.00028 0.00029 1.84243 A43 1.81041 0.00007 0.00002 0.00100 0.00103 1.81144 A44 2.06204 0.00002 -0.00001 -0.00029 -0.00030 2.06174 A45 1.95252 -0.00091 -0.00002 -0.00128 -0.00130 1.95122 A46 1.84500 -0.00114 0.00039 0.00771 0.00811 1.85311 A47 1.90731 0.00263 -0.00020 -0.00410 -0.00433 1.90298 A48 1.97002 -0.00185 -0.00015 -0.00507 -0.00523 1.96479 A49 1.92529 -0.00105 -0.00002 0.00236 0.00235 1.92764 A50 1.87557 0.00253 -0.00008 0.00068 0.00061 1.87618 A51 1.93815 -0.00116 0.00007 -0.00091 -0.00086 1.93729 A52 1.92503 0.00189 0.00066 0.02473 0.02508 1.95011 A53 1.86183 -0.00102 -0.00014 -0.00784 -0.00782 1.85401 A54 1.92635 -0.00159 -0.00009 -0.01478 -0.01499 1.91136 A55 1.99856 0.00007 -0.00129 -0.04093 -0.04203 1.95653 A56 1.88514 0.00007 0.00016 0.00827 0.00867 1.89381 A57 1.86605 0.00043 0.00071 0.03015 0.03100 1.89705 A58 1.90132 -0.00014 -0.00005 -0.00207 -0.00212 1.89920 A59 1.91718 0.00004 -0.00000 -0.00038 -0.00038 1.91679 A60 1.91121 -0.00000 0.00006 0.00202 0.00207 1.91329 A61 1.90560 -0.00003 -0.00001 -0.00056 -0.00057 1.90503 A62 1.92498 0.00009 -0.00006 -0.00131 -0.00136 1.92362 A63 1.90355 0.00004 0.00006 0.00228 0.00234 1.90588 A64 1.86485 0.00689 -0.00067 -0.00940 -0.01009 1.85476 A65 1.89433 -0.00219 -0.00006 -0.00364 -0.00374 1.89059 A66 1.91879 -0.00313 0.00050 0.00828 0.00878 1.92757 A67 1.93028 -0.00007 -0.00009 0.00039 0.00026 1.93054 A68 1.94707 -0.00185 0.00016 0.00054 0.00072 1.94779 A69 1.90751 0.00038 0.00017 0.00356 0.00372 1.91123 A70 1.95515 0.00057 0.00008 0.00365 0.00373 1.95888 A71 1.89683 -0.00029 -0.00019 -0.00744 -0.00763 1.88919 A72 1.87345 -0.00018 0.00006 0.00181 0.00186 1.87531 A73 1.92914 -0.00007 0.00005 0.00201 0.00206 1.93121 A74 1.91555 -0.00012 -0.00004 -0.00161 -0.00165 1.91390 A75 1.89185 0.00007 0.00004 0.00149 0.00154 1.89338 A76 1.95659 0.00011 0.00009 0.00361 0.00370 1.96029 A77 1.90696 -0.00008 -0.00002 -0.00109 -0.00112 1.90585 A78 1.83584 -0.00013 -0.00018 -0.00650 -0.00669 1.82914 A79 1.92609 0.00003 -0.00002 -0.00051 -0.00053 1.92556 A80 1.94628 0.00020 0.00013 0.00511 0.00525 1.95153 A81 1.88887 -0.00015 -0.00001 -0.00105 -0.00107 1.88780 A82 1.86824 -0.00593 0.00010 -0.00698 -0.00688 1.86137 A83 1.90128 0.00117 0.00009 0.00131 0.00140 1.90269 A84 1.91563 0.00255 -0.00014 0.00054 0.00042 1.91604 A85 1.94870 0.00122 -0.00001 0.00074 0.00073 1.94942 A86 1.91375 0.00147 0.00016 0.00883 0.00899 1.92274 A87 1.91555 -0.00052 -0.00020 -0.00450 -0.00470 1.91085 A88 2.05727 -0.00130 -0.00003 -0.00365 -0.00369 2.05358 A89 1.92256 0.00071 -0.00003 0.00040 0.00035 1.92291 A90 1.90883 0.00004 0.00001 0.00019 0.00020 1.90903 A91 1.84233 -0.00004 -0.00007 -0.00390 -0.00398 1.83835 A92 1.86924 0.00084 0.00015 0.00759 0.00774 1.87699 A93 1.85219 -0.00017 -0.00003 -0.00031 -0.00033 1.85186 A94 1.92946 -0.00020 0.00014 0.00395 0.00409 1.93356 A95 1.93918 -0.00095 0.00004 -0.00090 -0.00087 1.93831 A96 1.91620 0.00320 -0.00012 0.00117 0.00105 1.91725 A97 1.89260 0.00032 -0.00007 -0.00185 -0.00192 1.89068 A98 1.89398 -0.00123 0.00009 0.00149 0.00158 1.89556 A99 1.89136 -0.00121 -0.00008 -0.00400 -0.00409 1.88727 A100 1.96123 -0.00131 0.00010 -0.00146 -0.00138 1.95985 A101 1.91635 -0.00088 0.00017 0.00214 0.00232 1.91868 A102 1.96280 -0.00101 -0.00051 -0.01420 -0.01472 1.94807 A103 1.87190 0.00093 -0.00024 -0.00580 -0.00604 1.86585 A104 1.90478 0.00061 0.00014 0.00394 0.00404 1.90882 A105 1.84078 0.00195 0.00036 0.01684 0.01724 1.85802 A106 1.91983 -0.00050 0.00014 0.00330 0.00354 1.92337 A107 1.80453 0.00106 0.00012 0.00478 0.00474 1.80928 A108 1.92497 -0.00066 -0.00019 -0.01074 -0.01091 1.91406 A109 2.01421 -0.00126 -0.00024 -0.01080 -0.01097 2.00324 A110 1.86826 0.00070 0.00012 0.00669 0.00680 1.87505 A111 1.93190 0.00061 0.00004 0.00598 0.00607 1.93796 A112 1.90977 -0.00060 -0.00011 -0.00245 -0.00249 1.90727 A113 1.85113 -0.00032 -0.00008 0.00090 0.00060 1.85173 A114 1.91114 -0.00047 0.00005 -0.00813 -0.00802 1.90312 A115 1.95960 0.00282 -0.00022 0.00108 0.00098 1.96058 A116 1.90629 -0.00176 0.00022 0.00033 0.00046 1.90675 A117 1.92493 0.00032 0.00013 0.00788 0.00802 1.93295 A118 2.01719 -0.00005 -0.00006 -0.00307 -0.00318 2.01400 A119 2.00496 0.00094 0.00043 0.01787 0.01837 2.02334 A120 1.93979 -0.00024 -0.00022 -0.00909 -0.00931 1.93048 A121 1.74935 -0.00074 -0.00003 0.00242 0.00223 1.75158 A122 1.85868 0.00025 -0.00005 -0.00139 -0.00146 1.85722 A123 1.87800 -0.00024 -0.00008 -0.00700 -0.00704 1.87097 A124 1.91946 0.00003 0.00007 0.00069 0.00079 1.92025 A125 1.89642 -0.00045 0.00008 0.00084 0.00094 1.89736 A126 1.92028 -0.00006 0.00010 0.00293 0.00297 1.92325 A127 1.77578 -0.00063 -0.00018 -0.00487 -0.00523 1.77055 A128 1.98021 0.00043 -0.00024 -0.00699 -0.00715 1.97306 A129 1.96601 0.00061 0.00017 0.00711 0.00733 1.97334 A130 2.14501 0.00113 0.00014 0.00678 0.00646 2.15147 A131 2.08086 -0.00336 0.00033 0.00519 0.00506 2.08591 A132 2.05502 0.00231 -0.00038 -0.00850 -0.00933 2.04568 A133 2.13861 -0.00039 -0.00000 -0.00133 -0.00133 2.13728 A134 2.10344 0.00085 0.00006 0.00324 0.00330 2.10674 A135 2.04113 -0.00047 -0.00005 -0.00190 -0.00195 2.03917 A136 2.07587 -0.00015 -0.00004 -0.00135 -0.00139 2.07448 A137 2.13055 0.00020 -0.00001 -0.00013 -0.00014 2.13041 A138 2.07676 -0.00005 0.00005 0.00149 0.00153 2.07829 A139 2.25427 -0.00069 -0.00003 -0.00155 -0.00160 2.25266 A140 1.83150 -0.00023 0.00001 -0.00006 -0.00006 1.83145 A141 2.19637 0.00089 0.00002 0.00112 0.00111 2.19748 A142 2.30528 0.00018 0.00006 0.00206 0.00212 2.30740 A143 1.94663 0.00028 -0.00002 -0.00050 -0.00052 1.94611 A144 2.03102 -0.00046 -0.00004 -0.00158 -0.00162 2.02939 A145 1.99409 -0.00054 -0.00000 -0.00073 -0.00074 1.99334 A146 2.09972 0.00032 -0.00019 -0.00618 -0.00641 2.09331 A147 2.18908 0.00022 0.00019 0.00658 0.00673 2.19581 A148 2.24721 0.00049 -0.00001 0.00024 0.00023 2.24744 A149 2.01399 -0.00015 0.00001 0.00015 0.00016 2.01414 A150 2.02199 -0.00033 0.00000 -0.00040 -0.00040 2.02159 D1 3.08071 -0.00006 -0.00026 -0.01494 -0.01520 3.06551 D2 0.99419 0.00004 -0.00022 -0.01277 -0.01299 0.98120 D3 -1.09589 -0.00003 -0.00032 -0.01658 -0.01691 -1.11279 D4 2.49100 -0.00392 -0.00044 -0.02807 -0.02848 2.46252 D5 0.56984 -0.00020 -0.00049 -0.02324 -0.02376 0.54608 D6 -1.65167 0.00005 -0.00069 -0.02880 -0.02948 -1.68115 D7 -0.91947 -0.00148 -0.00030 -0.01926 -0.01955 -0.93902 D8 0.91067 -0.00085 0.00010 -0.00454 -0.00446 0.90622 D9 -3.11491 -0.00177 -0.00010 -0.01380 -0.01389 -3.12879 D10 -2.66968 0.00218 0.00380 0.14873 0.15249 -2.51719 D11 1.77627 0.00113 0.00364 0.14169 0.14538 1.92164 D12 -0.44092 0.00050 0.00394 0.15072 0.15466 -0.28626 D13 -1.69132 -0.00077 -0.00218 -0.08431 -0.08649 -1.77781 D14 2.76520 0.00031 -0.00229 -0.08590 -0.08819 2.67702 D15 0.55714 -0.00130 -0.00216 -0.08499 -0.08715 0.46999 D16 2.63211 -0.00404 -0.00045 -0.03676 -0.03720 2.59490 D17 -1.84989 -0.00224 -0.00039 -0.03249 -0.03288 -1.88277 D18 0.39559 -0.00183 -0.00061 -0.03884 -0.03946 0.35613 D19 -1.68831 -0.00166 -0.00098 -0.03935 -0.04032 -1.72864 D20 2.80596 0.00188 -0.00117 -0.03972 -0.04089 2.76507 D21 0.53497 -0.00009 -0.00096 -0.03544 -0.03641 0.49856 D22 2.95603 0.00068 -0.00228 -0.08022 -0.08250 2.87353 D23 -1.48417 0.00027 -0.00224 -0.08035 -0.08260 -1.56676 D24 0.73213 0.00045 -0.00215 -0.07697 -0.07912 0.65301 D25 -1.54694 -0.00056 -0.00094 -0.03621 -0.03715 -1.58409 D26 2.88299 0.00017 -0.00111 -0.03984 -0.04094 2.84205 D27 0.66206 0.00007 -0.00108 -0.03916 -0.04025 0.62182 D28 2.68137 0.00032 0.00020 0.00887 0.00907 2.69044 D29 -1.76672 0.00029 0.00021 0.00898 0.00918 -1.75754 D30 0.46695 0.00007 0.00015 0.00672 0.00687 0.47382 D31 -3.08903 0.00114 -0.00109 -0.02809 -0.02914 -3.11817 D32 1.11215 -0.00142 -0.00056 -0.02138 -0.02196 1.09019 D33 -0.97340 0.00130 -0.00101 -0.02839 -0.02942 -1.00282 D34 -2.94962 -0.00005 0.00234 0.08005 0.08239 -2.86723 D35 -0.83996 -0.00139 0.00244 0.07760 0.08005 -0.75991 D36 1.25776 0.00023 0.00217 0.07324 0.07541 1.33317 D37 -1.74533 0.00024 -0.00102 -0.03388 -0.03498 -1.78032 D38 2.60806 0.00120 -0.00088 -0.02893 -0.02972 2.57834 D39 0.44823 0.00077 -0.00121 -0.04026 -0.04147 0.40677 D40 -2.05309 -0.00045 0.00774 0.25774 0.26549 -1.78760 D41 0.12726 0.00015 0.00647 0.21744 0.22382 0.35108 D42 2.14837 -0.00072 0.00719 0.24117 0.24843 2.39680 D43 1.73510 -0.00079 0.00059 -0.00417 -0.00353 1.73157 D44 -2.52286 -0.00110 0.00083 0.01034 0.01116 -2.51169 D45 -0.38555 -0.00090 0.00088 0.00723 0.00808 -0.37747 D46 -2.65381 0.00054 0.00174 0.04571 0.04744 -2.60636 D47 -0.49349 -0.00059 0.00160 0.03747 0.03910 -0.45438 D48 1.57256 0.00039 0.00162 0.04201 0.04360 1.61616 D49 2.16219 0.00309 -0.00249 -0.04234 -0.04487 2.11732 D50 0.04478 0.00024 -0.00212 -0.04280 -0.04502 -0.00024 D51 -2.03213 0.00028 -0.00225 -0.04837 -0.05063 -2.08276 D52 -2.01885 0.00009 0.00082 0.03409 0.03492 -1.98393 D53 2.12353 0.00004 0.00080 0.03307 0.03388 2.15741 D54 0.09924 0.00032 0.00092 0.03819 0.03910 0.13834 D55 1.08158 0.00013 0.00060 0.02594 0.02654 1.10813 D56 -1.05922 0.00008 0.00058 0.02492 0.02550 -1.03372 D57 -3.08351 0.00036 0.00069 0.03004 0.03072 -3.05279 D58 -0.00911 -0.00021 0.00051 0.02046 0.02100 0.01188 D59 -3.07708 -0.00124 -0.00056 -0.03507 -0.03564 -3.11272 D60 -3.10942 -0.00025 0.00073 0.02856 0.02931 -3.08012 D61 0.10579 -0.00129 -0.00034 -0.02697 -0.02733 0.07846 D62 1.54501 -0.00012 -0.00243 -0.09068 -0.09311 1.45190 D63 -2.60155 -0.00003 -0.00245 -0.09091 -0.09336 -2.69491 D64 -0.55890 -0.00020 -0.00247 -0.09207 -0.09454 -0.65344 D65 -1.38531 -0.00027 -0.00138 -0.05518 -0.05656 -1.44186 D66 0.75132 -0.00018 -0.00140 -0.05540 -0.05681 0.69451 D67 2.79397 -0.00034 -0.00142 -0.05657 -0.05799 2.73598 D68 0.09411 -0.00084 -0.00020 -0.01426 -0.01449 0.07962 D69 -3.04268 -0.00062 -0.00037 -0.01934 -0.01973 -3.06241 D70 3.02122 -0.00065 -0.00126 -0.05006 -0.05130 2.96992 D71 -0.11556 -0.00043 -0.00143 -0.05514 -0.05654 -0.17210 D72 -0.01276 -0.00001 0.00007 0.00230 0.00237 -0.01040 D73 3.12961 0.00008 0.00000 0.00104 0.00104 3.13066 D74 -3.11837 -0.00025 -0.00005 -0.00466 -0.00471 -3.12308 D75 0.02401 -0.00016 -0.00011 -0.00592 -0.00603 0.01797 D76 1.69160 0.00218 0.00390 0.20204 0.20589 1.89749 D77 -0.34117 0.00199 0.00381 0.20052 0.20438 -0.13679 D78 -2.49997 0.00151 0.00382 0.19495 0.19879 -2.30118 D79 -1.27689 0.00201 0.00384 0.19948 0.20326 -1.07363 D80 2.97352 0.00182 0.00374 0.19796 0.20176 -3.10791 D81 0.81472 0.00134 0.00376 0.19239 0.19616 1.01089 D82 0.19796 -0.00003 0.00019 0.00880 0.00897 0.20693 D83 -2.99111 -0.00070 0.00021 -0.00238 -0.00219 -2.99331 D84 -3.09327 0.00016 0.00024 0.01067 0.01090 -3.08237 D85 0.00084 -0.00051 0.00025 -0.00051 -0.00027 0.00058 D86 3.00400 0.00042 -0.00017 0.00233 0.00216 3.00615 D87 -0.11274 0.00054 0.00018 0.01578 0.01591 -0.09683 D88 -0.00100 0.00041 -0.00023 -0.00005 -0.00028 -0.00128 D89 -3.11773 0.00054 0.00012 0.01340 0.01347 -3.10426 D90 3.11576 -0.00016 -0.00001 -0.00192 -0.00194 3.11382 D91 -0.00008 -0.00024 0.00008 -0.00093 -0.00086 -0.00094 D92 0.00067 -0.00011 0.00010 0.00059 0.00069 0.00136 D93 3.11592 -0.00024 -0.00028 -0.01388 -0.01423 3.10169 D94 -3.12127 0.00007 0.00006 0.00294 0.00301 -3.11826 D95 0.01957 -0.00002 0.00012 0.00416 0.00429 0.02386 D96 -0.01443 0.00001 -0.00006 -0.00125 -0.00130 -0.01574 D97 3.12581 -0.00009 -0.00012 -0.00572 -0.00583 3.11998 D98 3.11442 -0.00058 0.00021 -0.00196 -0.00176 3.11266 D99 0.02943 0.00026 0.00019 0.01142 0.01162 0.04105 D100 -0.00956 -0.00011 -0.00010 -0.00617 -0.00626 -0.01583 D101 3.13338 -0.00002 -0.00004 -0.00169 -0.00172 3.13166 D102 -0.88544 0.00023 -0.00149 -0.04931 -0.05094 -0.93638 D103 -2.98544 0.00010 -0.00090 -0.02908 -0.02988 -3.01532 D104 1.22115 -0.00054 -0.00112 -0.04744 -0.04850 1.17265 D105 1.18649 -0.00028 -0.00139 -0.04437 -0.04593 1.14057 D106 -0.91352 -0.00041 -0.00081 -0.02414 -0.02486 -0.93838 D107 -2.99010 -0.00105 -0.00102 -0.04250 -0.04348 -3.03359 D108 -2.93085 -0.00114 -0.00155 -0.05220 -0.05389 -2.98474 D109 1.25233 -0.00127 -0.00097 -0.03197 -0.03282 1.21950 D110 -0.82426 -0.00191 -0.00118 -0.05033 -0.05144 -0.87571 D111 3.09660 0.00037 0.00175 0.04371 0.04546 -3.14113 D112 -1.12800 0.00174 0.00122 0.03404 0.03527 -1.09273 D113 0.99902 0.00090 0.00148 0.03923 0.04071 1.03973 D114 1.03666 -0.00156 0.00177 0.04296 0.04472 1.08139 D115 3.09525 -0.00018 0.00124 0.03330 0.03454 3.12979 D116 -1.06092 -0.00103 0.00150 0.03849 0.03997 -1.02095 D117 -1.07853 -0.00110 0.00175 0.04225 0.04400 -1.03453 D118 0.98006 0.00028 0.00121 0.03259 0.03382 1.01387 D119 3.10707 -0.00057 0.00147 0.03777 0.03925 -3.13686 D120 -0.99537 -0.00031 -0.00084 -0.00908 -0.00992 -1.00529 D121 -3.09759 0.00005 -0.00087 -0.00880 -0.00967 -3.10726 D122 1.09367 0.00008 -0.00071 -0.00400 -0.00470 1.08897 D123 1.02588 -0.00076 -0.00049 -0.00081 -0.00131 1.02457 D124 -1.07635 -0.00040 -0.00052 -0.00053 -0.00105 -1.07740 D125 3.11492 -0.00037 -0.00036 0.00427 0.00391 3.11883 D126 3.10337 0.00098 -0.00056 0.00098 0.00041 3.10378 D127 1.00114 0.00134 -0.00059 0.00126 0.00067 1.00181 D128 -1.09078 0.00137 -0.00043 0.00606 0.00563 -1.08515 D129 0.80586 -0.00084 0.00326 0.07430 0.07756 0.88342 D130 2.88762 -0.00111 0.00313 0.06750 0.07064 2.95825 D131 -1.35177 0.00013 0.00338 0.08110 0.08446 -1.26730 D132 -1.22143 0.00000 0.00291 0.06729 0.07021 -1.15122 D133 0.86033 -0.00026 0.00279 0.06049 0.06329 0.92361 D134 2.90413 0.00097 0.00303 0.07410 0.07711 2.98124 D135 2.95465 0.00037 0.00294 0.06451 0.06746 3.02212 D136 -1.24677 0.00010 0.00282 0.05771 0.06054 -1.18623 D137 0.79703 0.00134 0.00307 0.07132 0.07436 0.87139 D138 -0.11412 -0.00260 -0.00446 -0.19932 -0.20398 -0.31810 D139 2.95664 -0.00142 -0.00344 -0.14581 -0.14947 2.80717 D140 2.02062 -0.00088 -0.00457 -0.19985 -0.20410 1.81652 D141 -1.19180 0.00029 -0.00355 -0.14634 -0.14959 -1.34139 D142 -2.17527 -0.00045 -0.00464 -0.19336 -0.19808 -2.37335 D143 0.89550 0.00072 -0.00362 -0.13985 -0.14357 0.75192 D144 3.07344 0.00001 -0.00012 0.00594 0.00582 3.07926 D145 0.95532 0.00004 0.00003 0.01154 0.01157 0.96689 D146 -1.13046 0.00007 -0.00003 0.00946 0.00943 -1.12103 D147 -1.11605 -0.00004 -0.00016 0.00391 0.00375 -1.11230 D148 3.04901 -0.00001 -0.00001 0.00951 0.00950 3.05852 D149 0.96323 0.00002 -0.00007 0.00743 0.00736 0.97060 D150 0.97533 0.00005 -0.00013 0.00556 0.00543 0.98076 D151 -1.14280 0.00007 0.00002 0.01116 0.01118 -1.13161 D152 3.05461 0.00010 -0.00004 0.00908 0.00904 3.06365 D153 -3.10866 0.00026 0.00015 0.02430 0.02445 -3.08421 D154 -0.99416 -0.00017 0.00001 0.01661 0.01661 -0.97755 D155 1.03510 0.00006 -0.00004 0.01657 0.01654 1.05163 D156 -0.97873 0.00024 0.00017 0.02503 0.02521 -0.95352 D157 1.13577 -0.00018 0.00003 0.01734 0.01737 1.15314 D158 -3.11816 0.00004 -0.00002 0.01731 0.01729 -3.10087 D159 1.12123 0.00021 0.00024 0.02674 0.02697 1.14820 D160 -3.04746 -0.00022 0.00009 0.01905 0.01914 -3.02832 D161 -1.01820 0.00001 0.00005 0.01901 0.01906 -0.99915 D162 1.11165 -0.00276 0.00387 -0.04152 -0.03757 1.07408 D163 -3.12109 -0.00182 0.00356 -0.04133 -0.03783 3.12426 D164 -0.98020 -0.00075 0.00374 -0.03031 -0.02658 -1.00678 D165 -0.96765 -0.00117 0.00369 -0.03918 -0.03540 -1.00305 D166 1.08280 -0.00024 0.00339 -0.03899 -0.03567 1.04713 D167 -3.05949 0.00083 0.00357 -0.02797 -0.02441 -3.08391 D168 -3.09452 -0.00234 0.00384 -0.04007 -0.03615 -3.13067 D169 -1.04407 -0.00140 0.00354 -0.03988 -0.03642 -1.08049 D170 1.09682 -0.00033 0.00371 -0.02886 -0.02517 1.07166 D171 2.77447 -0.00014 -0.00257 -0.09894 -0.10151 2.67296 D172 -0.37183 -0.00035 -0.00240 -0.09398 -0.09638 -0.46821 D173 0.61911 -0.00016 -0.00245 -0.09378 -0.09624 0.52287 D174 -2.52719 -0.00037 -0.00228 -0.08882 -0.09111 -2.61830 D175 -1.34932 -0.00032 -0.00245 -0.09494 -0.09740 -1.44671 D176 1.78757 -0.00053 -0.00228 -0.08999 -0.09227 1.69530 D177 2.90419 0.00071 0.00001 0.00404 0.00401 2.90820 D178 0.73869 0.00009 -0.00047 -0.01804 -0.01855 0.72014 D179 -1.21533 0.00056 -0.00036 -0.01093 -0.01130 -1.22663 D180 -1.28198 0.00013 0.00013 0.00545 0.00556 -1.27642 D181 2.83571 -0.00049 -0.00035 -0.01663 -0.01699 2.81871 D182 0.88169 -0.00002 -0.00023 -0.00952 -0.00975 0.87194 D183 0.84296 0.00061 0.00015 0.01112 0.01126 0.85422 D184 -1.32254 -0.00001 -0.00033 -0.01097 -0.01130 -1.33384 D185 3.00663 0.00046 -0.00022 -0.00386 -0.00405 3.00258 D186 -1.58417 0.00042 0.00170 0.02966 0.03138 -1.55279 D187 0.42364 -0.00039 0.00173 0.02846 0.03016 0.45380 D188 2.53998 0.00017 0.00170 0.03038 0.03208 2.57206 D189 2.61397 -0.00023 0.00201 0.03147 0.03349 2.64746 D190 -1.66140 -0.00104 0.00203 0.03027 0.03227 -1.62913 D191 0.45493 -0.00048 0.00200 0.03219 0.03419 0.48912 D192 0.48365 -0.00015 0.00178 0.02466 0.02642 0.51007 D193 2.49146 -0.00096 0.00181 0.02346 0.02520 2.51665 D194 -1.67539 -0.00040 0.00177 0.02538 0.02712 -1.64828 D195 -0.84158 0.00036 -0.00091 -0.01530 -0.01626 -0.85784 D196 -2.86630 0.00081 -0.00093 -0.01408 -0.01503 -2.88133 D197 1.29070 0.00037 -0.00062 -0.00628 -0.00690 1.28380 D198 1.33236 0.00030 -0.00078 -0.00777 -0.00850 1.32386 D199 -0.69237 0.00075 -0.00080 -0.00655 -0.00727 -0.69963 D200 -2.81855 0.00031 -0.00048 0.00124 0.00086 -2.81769 D201 -3.01183 0.00020 -0.00087 -0.01051 -0.01141 -3.02324 D202 1.24663 0.00065 -0.00089 -0.00929 -0.01017 1.23645 D203 -0.87955 0.00021 -0.00057 -0.00150 -0.00205 -0.88160 D204 0.02376 -0.00005 0.00011 0.00277 0.00289 0.02665 D205 3.13862 0.00004 0.00003 0.00176 0.00179 3.14040 D206 -3.11705 0.00004 0.00005 0.00151 0.00156 -3.11549 D207 -0.00219 0.00013 -0.00004 0.00050 0.00046 -0.00173 D208 -0.00050 0.00049 -0.00021 0.00091 0.00071 0.00021 D209 -3.12076 0.00041 -0.00014 0.00168 0.00154 -3.11922 D210 3.09568 -0.00021 -0.00020 -0.00988 -0.01009 3.08559 D211 -0.02459 -0.00029 -0.00013 -0.00911 -0.00926 -0.03384 Item Value Threshold Converged? Maximum Force 0.007454 0.002500 NO RMS Force 0.001319 0.001667 YES Maximum Displacement 1.144272 0.010000 NO RMS Displacement 0.254632 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H36N7O16P3S)] Deg. of freedom 246 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -12.485056 1.264592 1.638649 2 15 0 0.985019 -3.306916 -1.871504 3 15 0 3.196728 -1.844314 -3.080648 4 15 0 5.415950 4.356029 -0.657699 5 8 0 1.623523 -2.285395 -2.982953 6 8 0 -0.412519 -2.602596 -1.563854 7 8 0 3.110287 -0.396319 -2.416747 8 8 0 4.573902 3.314642 0.232686 9 8 0 1.937402 -3.025925 -0.593190 10 8 0 3.317562 -1.499258 -4.651127 11 8 0 4.572460 5.711930 -0.453163 12 8 0 6.723392 4.631967 0.238478 13 8 0 -1.366704 0.836355 0.593484 14 8 0 5.299551 1.706289 2.443169 15 8 0 2.724197 0.825015 0.065559 16 8 0 0.830361 -4.711564 -2.275728 17 8 0 4.198611 -2.789780 -2.557608 18 8 0 5.671689 3.936390 -2.053658 19 8 0 -3.896512 1.001369 1.129023 20 8 0 -9.235404 0.010187 -1.697885 21 7 0 -4.548999 1.059482 -1.051482 22 7 0 -8.767352 1.511035 -0.055485 23 7 0 1.657815 -3.556104 4.956061 24 7 0 2.586268 0.122855 2.313368 25 7 0 0.941409 -1.134435 3.226682 26 7 0 3.877055 -2.998610 4.546276 27 7 0 4.534832 -1.096954 3.210165 28 6 0 -2.046092 -0.969378 -0.938727 29 6 0 -2.187439 0.534394 -0.502436 30 6 0 -10.751443 0.770765 1.239494 31 6 0 -0.545614 -1.211636 -1.159373 32 6 0 -10.164412 1.783342 0.247444 33 6 0 -5.932994 1.423652 -0.781470 34 6 0 4.242844 0.103008 -1.677364 35 6 0 -6.915291 0.306647 -1.164178 36 6 0 -2.576863 -1.872833 0.191852 37 6 0 -2.766429 -1.270360 -2.272514 38 6 0 3.122076 1.115476 1.407479 39 6 0 3.740465 1.283137 -0.853050 40 6 0 4.657989 1.155788 1.330473 41 6 0 4.847426 1.904330 0.011754 42 6 0 -3.633851 0.882178 -0.069008 43 6 0 -8.411348 0.589688 -1.003037 44 6 0 2.564668 -2.746857 4.365374 45 6 0 3.218300 -0.892209 3.015315 46 6 0 2.180795 -1.649178 3.566247 47 6 0 1.227833 -0.092376 2.490314 48 6 0 4.762978 -2.171486 3.976693 49 1 0 -12.772036 0.193524 2.408346 50 1 0 2.083818 -3.848564 -0.098095 51 1 0 3.710547 -2.253293 -5.121566 52 1 0 3.892859 5.796546 -1.141514 53 1 0 7.465635 4.899262 -0.328309 54 1 0 -1.976393 0.850656 1.366622 55 1 0 5.594336 0.950052 2.976877 56 1 0 -4.271368 0.891593 -2.009135 57 1 0 -8.069665 1.849563 0.591024 58 1 0 1.977638 -4.335048 5.511190 59 1 0 0.671177 -3.396719 4.821864 60 1 0 -1.910284 1.176008 -1.359316 61 1 0 -10.744576 -0.222805 0.783987 62 1 0 -10.154583 0.750338 2.156785 63 1 0 -0.167978 -0.579285 -1.970749 64 1 0 0.029206 -1.022107 -0.252434 65 1 0 -10.236815 2.801187 0.646002 66 1 0 -10.717965 1.739577 -0.693016 67 1 0 -6.175503 2.346662 -1.323175 68 1 0 -5.961020 1.639945 0.290236 69 1 0 4.634120 -0.696419 -1.042048 70 1 0 5.023666 0.432806 -2.372647 71 1 0 -6.784206 0.032534 -2.216094 72 1 0 -6.684617 -0.596762 -0.582776 73 1 0 -2.491879 -0.559123 -3.064415 74 1 0 -2.038175 -1.683632 1.125381 75 1 0 -2.461914 -2.930577 -0.063421 76 1 0 -3.643558 -1.675331 0.356927 77 1 0 -2.488991 -2.267358 -2.629835 78 1 0 -3.853969 -1.276122 -2.150986 79 1 0 2.717617 2.088281 1.709796 80 1 0 3.305432 2.031624 -1.522456 81 1 0 4.986260 0.125640 1.167532 82 1 0 5.845239 1.775889 -0.413694 83 1 0 0.511066 0.555825 2.005197 84 1 0 5.809169 -2.403718 4.168648 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0625751 0.0206065 0.0201104 808 basis functions, 1584 primitive gaussians, 808 cartesian basis functions 200 alpha electrons 200 beta electrons nuclear repulsion energy 7616.3054557986 Hartrees. NAtoms= 84 NActive= 84 NUniq= 84 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) (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) (A) (A) (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= 9.98D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -3831.26518485 A.U. after 15 cycles Convg = 0.7751D-08 -V/T = 2.0071 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.009766172 RMS 0.001396449 Step number 15 out of a maximum of 457 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.06D+00 RLast= 1.00D+00 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00141 0.00230 0.00237 0.00247 0.00260 Eigenvalues --- 0.00334 0.00346 0.00425 0.00477 0.00759 Eigenvalues --- 0.00916 0.01281 0.01389 0.01441 0.01651 Eigenvalues --- 0.01837 0.01867 0.01893 0.02095 0.02159 Eigenvalues --- 0.02175 0.02205 0.02218 0.02224 0.02283 Eigenvalues --- 0.02318 0.02364 0.02382 0.02388 0.02411 Eigenvalues --- 0.02421 0.02523 0.02605 0.02725 0.02840 Eigenvalues --- 0.02892 0.02899 0.03040 0.03141 0.03640 Eigenvalues --- 0.03772 0.04063 0.04262 0.04454 0.04478 Eigenvalues --- 0.04836 0.04919 0.04982 0.05003 0.05051 Eigenvalues --- 0.05055 0.05204 0.05276 0.05296 0.05313 Eigenvalues --- 0.05347 0.05417 0.05429 0.05436 0.05470 Eigenvalues --- 0.05480 0.05497 0.05514 0.05544 0.05554 Eigenvalues --- 0.05565 0.05579 0.05594 0.05618 0.05684 Eigenvalues --- 0.05763 0.05792 0.05933 0.06230 0.06266 Eigenvalues --- 0.06629 0.07140 0.07441 0.07984 0.08604 Eigenvalues --- 0.08860 0.09607 0.09784 0.09910 0.10472 Eigenvalues --- 0.10888 0.11563 0.11652 0.12938 0.12961 Eigenvalues --- 0.12994 0.13437 0.13540 0.13710 0.13754 Eigenvalues --- 0.13948 0.14025 0.14164 0.14288 0.14433 Eigenvalues --- 0.14811 0.15132 0.15605 0.15689 0.15714 Eigenvalues --- 0.15773 0.15868 0.15996 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16001 Eigenvalues --- 0.16004 0.16006 0.16017 0.16037 0.16059 Eigenvalues --- 0.16133 0.16207 0.16417 0.16511 0.16673 Eigenvalues --- 0.17263 0.17514 0.18084 0.20246 0.20351 Eigenvalues --- 0.21405 0.21426 0.21571 0.21649 0.21786 Eigenvalues --- 0.21925 0.21970 0.22014 0.22044 0.22058 Eigenvalues --- 0.22098 0.22142 0.22579 0.22906 0.23271 Eigenvalues --- 0.23567 0.23970 0.24106 0.24514 0.24684 Eigenvalues --- 0.24887 0.24963 0.24998 0.25001 0.25011 Eigenvalues --- 0.25056 0.25090 0.25144 0.25262 0.25374 Eigenvalues --- 0.25951 0.26019 0.26361 0.26601 0.26765 Eigenvalues --- 0.27100 0.27250 0.28038 0.28042 0.32509 Eigenvalues --- 0.33855 0.33958 0.34053 0.34119 0.34168 Eigenvalues --- 0.34204 0.34257 0.34263 0.34268 0.34297 Eigenvalues --- 0.34299 0.34350 0.34430 0.34455 0.34487 Eigenvalues --- 0.34528 0.34546 0.34572 0.34652 0.34673 Eigenvalues --- 0.35037 0.35538 0.36302 0.37170 0.37775 Eigenvalues --- 0.38648 0.39290 0.39774 0.39861 0.40191 Eigenvalues --- 0.41446 0.41913 0.43224 0.44184 0.44303 Eigenvalues --- 0.45188 0.47865 0.48568 0.49430 0.50316 Eigenvalues --- 0.50779 0.51007 0.51317 0.51580 0.52129 Eigenvalues --- 0.52966 0.53375 0.55602 0.55727 0.56693 Eigenvalues --- 0.58939 0.61090 0.61133 0.61924 0.64217 Eigenvalues --- 0.64599 0.65264 0.69589 0.70648 0.76564 Eigenvalues --- 0.76797 0.77046 0.79700 0.89504 0.93222 Eigenvalues --- 0.93614 0.94218 0.95449 0.97715 0.99132 Eigenvalues --- 0.99269 0.99950 1.00502 1.00803 1.01290 Eigenvalues --- 1.022771000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.285 < 0.710 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.77716 -1.27371 0.49655 Cosine: 0.941 > 0.840 Length: 1.032 GDIIS step was calculated using 3 of the last 15 vectors. Maximum step size ( 1.000) exceeded in Quadratic search. -- Step size scaled by 0.485 Iteration 1 RMS(Cart)= 0.25882067 RMS(Int)= 0.01506977 Iteration 2 RMS(Cart)= 0.05274571 RMS(Int)= 0.00069698 Iteration 3 RMS(Cart)= 0.00184104 RMS(Int)= 0.00005817 Iteration 4 RMS(Cart)= 0.00000157 RMS(Int)= 0.00005817 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005817 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.48889 0.00024 0.00013 0.00106 0.00119 3.49008 R2 2.55077 -0.00008 0.00001 0.00010 0.00011 2.55088 R3 3.09737 0.00126 0.00110 0.00246 0.00356 3.10093 R4 3.01400 -0.00040 -0.00059 -0.00539 -0.00598 3.00802 R5 3.05883 -0.00282 -0.00009 -0.00437 -0.00446 3.05438 R6 2.77755 0.00108 0.00026 0.00143 0.00169 2.77924 R7 3.09308 -0.00094 0.00080 0.00046 0.00126 3.09434 R8 3.01465 0.00194 0.00039 0.00040 0.00078 3.01543 R9 3.04713 -0.00033 -0.00019 -0.00394 -0.00413 3.04300 R10 2.78454 0.00126 0.00014 0.00118 0.00132 2.78586 R11 3.03906 0.00109 0.00062 0.00100 0.00162 3.04069 R12 3.04227 0.00043 0.00011 -0.00221 -0.00209 3.04018 R13 3.04045 -0.00034 -0.00028 -0.00392 -0.00420 3.03625 R14 2.79667 0.00155 0.00002 0.00038 0.00040 2.79707 R15 2.74894 -0.00056 0.00034 -0.00195 -0.00161 2.74733 R16 2.72455 0.00167 0.00012 -0.00006 0.00006 2.72461 R17 2.74668 -0.00284 0.00085 0.00050 0.00135 2.74804 R18 1.83536 0.00046 0.00055 0.00280 0.00335 1.83871 R19 1.83636 0.00081 0.00063 0.00326 0.00389 1.84025 R20 1.83493 0.00060 0.00052 0.00257 0.00308 1.83801 R21 1.83568 0.00043 0.00060 0.00303 0.00363 1.83931 R22 2.64955 0.00557 0.00141 0.01355 0.01495 2.66450 R23 1.86084 -0.00301 -0.00021 -0.00260 -0.00281 1.85804 R24 2.64072 -0.00188 -0.00126 -0.00800 -0.00927 2.63145 R25 1.83570 0.00305 0.00057 0.00556 0.00614 1.84184 R26 2.70133 -0.00200 -0.00090 -0.00511 -0.00593 2.69540 R27 2.72967 -0.00084 -0.00041 -0.00316 -0.00344 2.72623 R28 2.32864 -0.00123 -0.00038 -0.00233 -0.00271 2.32594 R29 2.31266 0.00017 -0.00012 -0.00049 -0.00060 2.31206 R30 2.75211 0.00159 0.00081 0.00484 0.00564 2.75776 R31 2.55930 0.00216 0.00070 0.00430 0.00500 2.56430 R32 1.91074 -0.00059 0.00062 0.00370 0.00432 1.91506 R33 2.74999 0.00148 0.00114 0.00701 0.00815 2.75814 R34 2.58656 0.00097 0.00025 0.00140 0.00165 2.58821 R35 1.90791 0.00053 0.00041 0.00240 0.00281 1.91072 R36 2.55370 -0.00026 0.00030 0.00184 0.00214 2.55585 R37 1.90592 -0.00020 0.00041 0.00230 0.00271 1.90863 R38 1.90560 -0.00033 0.00040 0.00222 0.00262 1.90822 R39 2.73392 -0.00022 0.00049 0.00427 0.00475 2.73867 R40 2.62022 -0.00072 0.00039 0.00279 0.00318 2.62340 R41 2.62051 0.00064 0.00036 0.00209 0.00247 2.62299 R42 2.61599 0.00072 0.00054 0.00350 0.00404 2.62002 R43 2.47126 0.00164 -0.00008 0.00089 0.00082 2.47208 R44 2.54830 -0.00111 0.00010 0.00036 0.00045 2.54876 R45 2.53069 -0.00042 -0.00036 -0.00216 -0.00252 2.52818 R46 2.54457 -0.00053 0.00041 0.00332 0.00373 2.54830 R47 2.53127 -0.00064 0.00017 0.00101 0.00118 2.53245 R48 2.97094 0.00104 0.00206 0.01224 0.01429 2.98523 R49 2.90232 0.00564 -0.00025 -0.00130 -0.00155 2.90077 R50 2.91297 0.00003 0.00032 0.00294 0.00326 2.91623 R51 2.92051 -0.00222 -0.00213 -0.00520 -0.00734 2.91317 R52 2.92811 -0.00069 -0.00076 -0.00443 -0.00519 2.92292 R53 2.08960 -0.00339 -0.00176 -0.01002 -0.01177 2.07783 R54 2.89941 -0.00008 -0.00016 -0.00150 -0.00166 2.89775 R55 2.06553 -0.00036 -0.00011 -0.00080 -0.00090 2.06462 R56 2.06844 0.00002 -0.00005 -0.00011 -0.00016 2.06828 R57 2.07079 -0.00005 0.00016 0.00074 0.00090 2.07168 R58 2.06047 0.00021 0.00009 -0.00047 -0.00038 2.06010 R59 2.07018 -0.00019 -0.00010 -0.00025 -0.00035 2.06983 R60 2.06387 0.00009 0.00005 0.00035 0.00040 2.06427 R61 2.90248 -0.00007 -0.00034 -0.00203 -0.00237 2.90012 R62 2.07371 -0.00030 -0.00028 -0.00076 -0.00103 2.07268 R63 2.06674 -0.00043 0.00000 -0.00007 -0.00007 2.06668 R64 2.88119 -0.00132 0.00029 0.00093 0.00122 2.88241 R65 2.06647 -0.00034 -0.00021 -0.00055 -0.00076 2.06571 R66 2.07170 -0.00014 0.00021 0.00060 0.00080 2.07250 R67 2.89336 0.00006 0.00059 0.00280 0.00339 2.89675 R68 2.06910 0.00010 -0.00010 -0.00036 -0.00046 2.06864 R69 2.07645 -0.00027 0.00026 0.00112 0.00138 2.07783 R70 2.06790 0.00013 -0.00013 -0.00065 -0.00079 2.06711 R71 2.06767 -0.00071 -0.00031 -0.00034 -0.00065 2.06702 R72 2.07362 -0.00153 0.00029 0.00023 0.00051 2.07413 R73 2.07728 -0.00023 0.00013 0.00053 0.00066 2.07794 R74 2.06893 -0.00167 0.00015 0.00082 0.00097 2.06990 R75 2.06797 0.00037 -0.00036 -0.00365 -0.00401 2.06396 R76 2.90710 -0.00167 -0.00027 -0.00397 -0.00428 2.90282 R77 2.07124 0.00044 -0.00007 0.00051 0.00044 2.07168 R78 2.90252 0.00248 0.00021 0.00337 0.00358 2.90610 R79 2.06801 -0.00004 -0.00008 0.00062 0.00054 2.06856 R80 2.88777 -0.00042 0.00164 0.01029 0.01179 2.89956 R81 2.06622 0.00170 -0.00010 0.00252 0.00242 2.06864 R82 2.06416 -0.00020 -0.00028 -0.00104 -0.00132 2.06284 R83 2.66637 -0.00028 -0.00013 -0.00028 -0.00041 2.66595 R84 2.64085 -0.00003 -0.00015 -0.00056 -0.00072 2.64013 R85 2.04340 0.00099 0.00035 0.00327 0.00361 2.04701 R86 2.05737 -0.00055 0.00051 0.00285 0.00336 2.06073 A1 1.68170 0.00027 0.00023 0.00123 0.00146 1.68316 A2 1.76901 0.00085 0.00123 0.00487 0.00616 1.77517 A3 1.77024 0.00147 0.00256 0.01659 0.01920 1.78944 A4 2.03768 -0.00272 -0.00172 -0.01346 -0.01518 2.02250 A5 1.86143 -0.00234 -0.00311 -0.01049 -0.01363 1.84781 A6 1.96369 0.00254 0.00144 0.00263 0.00407 1.96776 A7 2.03197 0.00010 -0.00038 0.00094 0.00058 2.03255 A8 1.73927 -0.00042 -0.00165 0.01158 0.00992 1.74919 A9 1.75974 0.00087 0.00156 -0.00016 0.00141 1.76115 A10 2.04814 -0.00082 0.00035 -0.00081 -0.00047 2.04767 A11 1.78764 -0.00097 -0.00029 -0.00318 -0.00348 1.78417 A12 2.06181 0.00105 0.00052 -0.00130 -0.00080 2.06100 A13 2.01758 0.00018 -0.00054 -0.00459 -0.00513 2.01245 A14 1.77288 0.00079 0.00005 0.00061 0.00066 1.77354 A15 1.80098 -0.00137 0.00012 0.00032 0.00044 1.80142 A16 2.01430 0.00031 0.00012 0.00166 0.00179 2.01608 A17 1.78293 -0.00023 -0.00037 -0.00111 -0.00149 1.78144 A18 2.03666 -0.00035 -0.00027 -0.00287 -0.00314 2.03352 A19 2.01928 0.00070 0.00030 0.00135 0.00165 2.02093 A20 2.19302 0.00977 0.00169 0.03083 0.03252 2.22555 A21 2.16043 -0.00114 -0.00076 0.00943 0.00868 2.16911 A22 2.07740 0.00496 0.00180 -0.00149 0.00031 2.07771 A23 2.03267 0.00576 0.00159 0.01312 0.01471 2.04738 A24 1.92222 0.00037 -0.00164 -0.00559 -0.00724 1.91499 A25 1.91321 0.00082 -0.00074 -0.00245 -0.00319 1.91002 A26 1.92840 0.00051 -0.00057 -0.00068 -0.00125 1.92715 A27 1.92102 0.00024 -0.00002 0.00066 0.00064 1.92166 A28 1.82801 -0.00202 -0.00117 -0.00131 -0.00248 1.82553 A29 1.84431 -0.00282 -0.00295 -0.02088 -0.02383 1.82048 A30 1.91423 -0.00060 -0.00018 0.00148 0.00148 1.91571 A31 2.14170 0.00084 -0.00064 -0.00359 -0.00424 2.13745 A32 2.06923 -0.00033 0.00063 0.00369 0.00431 2.07354 A33 2.07122 -0.00050 -0.00005 -0.00052 -0.00059 2.07063 A34 2.11737 0.00055 -0.00134 -0.00528 -0.00661 2.11077 A35 2.05711 -0.00002 0.00023 0.00268 0.00291 2.06002 A36 2.08204 -0.00049 -0.00019 -0.00044 -0.00061 2.08143 A37 2.08322 -0.00013 -0.00009 -0.00105 -0.00118 2.08204 A38 2.09875 0.00013 0.00001 0.00069 0.00066 2.09941 A39 2.10086 0.00001 0.00013 0.00070 0.00079 2.10165 A40 2.27899 -0.00278 0.00044 -0.00533 -0.00494 2.27405 A41 2.15220 0.00151 -0.00058 0.00383 0.00320 2.15540 A42 1.84243 0.00129 0.00019 0.00326 0.00346 1.84590 A43 1.81144 0.00006 0.00019 0.00266 0.00287 1.81431 A44 2.06174 0.00014 -0.00006 0.00009 0.00003 2.06177 A45 1.95122 -0.00041 -0.00036 -0.00131 -0.00166 1.94956 A46 1.85311 -0.00165 -0.00024 0.00661 0.00634 1.85945 A47 1.90298 0.00399 0.00004 0.00819 0.00819 1.91117 A48 1.96479 -0.00273 -0.00075 -0.01187 -0.01260 1.95219 A49 1.92764 -0.00184 0.00104 -0.00062 0.00037 1.92801 A50 1.87618 0.00356 0.00092 -0.00160 -0.00067 1.87551 A51 1.93729 -0.00143 -0.00093 -0.00055 -0.00145 1.93585 A52 1.95011 -0.00065 0.00395 0.02831 0.03233 1.98244 A53 1.85401 -0.00119 -0.00176 -0.01028 -0.01185 1.84217 A54 1.91136 -0.00062 -0.00492 -0.02790 -0.03270 1.87867 A55 1.95653 0.00453 -0.00505 -0.01873 -0.02366 1.93287 A56 1.89381 -0.00085 0.00195 0.00227 0.00440 1.89820 A57 1.89705 -0.00131 0.00570 0.02576 0.03144 1.92849 A58 1.89920 0.00014 -0.00039 -0.00227 -0.00266 1.89654 A59 1.91679 0.00006 -0.00012 0.00043 0.00031 1.91710 A60 1.91329 -0.00023 0.00027 0.00077 0.00104 1.91433 A61 1.90503 -0.00025 -0.00013 -0.00040 -0.00053 1.90450 A62 1.92362 0.00020 -0.00005 -0.00090 -0.00095 1.92266 A63 1.90588 0.00007 0.00041 0.00235 0.00276 1.90865 A64 1.85476 0.00854 0.00186 0.00075 0.00264 1.85740 A65 1.89059 -0.00180 -0.00088 -0.00072 -0.00153 1.88906 A66 1.92757 -0.00531 -0.00086 -0.00432 -0.00519 1.92239 A67 1.93054 -0.00082 0.00088 0.00056 0.00149 1.93203 A68 1.94779 -0.00066 -0.00109 0.00203 0.00091 1.94870 A69 1.91123 0.00012 0.00000 0.00153 0.00153 1.91276 A70 1.95888 0.00020 0.00076 0.00309 0.00384 1.96272 A71 1.88919 0.00001 -0.00126 -0.00600 -0.00726 1.88193 A72 1.87531 -0.00000 0.00023 0.00103 0.00125 1.87657 A73 1.93121 -0.00014 0.00035 0.00079 0.00115 1.93235 A74 1.91390 -0.00002 -0.00031 0.00030 -0.00001 1.91388 A75 1.89338 -0.00005 0.00021 0.00069 0.00090 1.89428 A76 1.96029 -0.00058 0.00062 0.00049 0.00111 1.96140 A77 1.90585 0.00008 -0.00024 -0.00111 -0.00135 1.90449 A78 1.82914 0.00065 -0.00099 -0.00215 -0.00315 1.82600 A79 1.92556 0.00026 -0.00003 0.00036 0.00033 1.92589 A80 1.95153 -0.00015 0.00090 0.00413 0.00503 1.95657 A81 1.88780 -0.00023 -0.00035 -0.00200 -0.00235 1.88544 A82 1.86137 -0.00218 -0.00343 -0.00126 -0.00469 1.85668 A83 1.90269 0.00051 -0.00026 0.00529 0.00504 1.90772 A84 1.91604 0.00095 0.00135 -0.00345 -0.00208 1.91396 A85 1.94942 0.00039 0.00034 0.00084 0.00118 1.95060 A86 1.92274 0.00026 0.00206 0.00270 0.00476 1.92750 A87 1.91085 0.00005 -0.00011 -0.00407 -0.00419 1.90666 A88 2.05358 -0.00231 -0.00111 -0.00863 -0.00974 2.04384 A89 1.92291 0.00077 0.00040 0.00149 0.00186 1.92477 A90 1.90903 0.00039 -0.00004 0.00145 0.00143 1.91046 A91 1.83835 0.00054 -0.00093 -0.00142 -0.00236 1.83599 A92 1.87699 0.00096 0.00167 0.00698 0.00866 1.88565 A93 1.85186 -0.00017 0.00011 0.00097 0.00108 1.85293 A94 1.93356 0.00001 0.00033 0.00467 0.00497 1.93852 A95 1.93831 -0.00171 -0.00063 -0.00639 -0.00701 1.93130 A96 1.91725 0.00382 0.00140 0.01028 0.01165 1.92890 A97 1.89068 0.00028 -0.00012 -0.00442 -0.00454 1.88614 A98 1.89556 -0.00160 -0.00019 -0.00171 -0.00197 1.89358 A99 1.88727 -0.00088 -0.00083 -0.00271 -0.00351 1.88376 A100 1.95985 -0.00156 -0.00139 -0.00504 -0.00649 1.95336 A101 1.91868 -0.00107 -0.00053 0.00039 -0.00015 1.91852 A102 1.94807 0.00109 -0.00124 -0.00592 -0.00720 1.94087 A103 1.86585 0.00130 -0.00026 -0.00313 -0.00341 1.86245 A104 1.90882 -0.00041 0.00031 -0.00327 -0.00304 1.90578 A105 1.85802 0.00079 0.00344 0.01836 0.02178 1.87980 A106 1.92337 -0.00066 0.00013 -0.00466 -0.00447 1.91889 A107 1.80928 0.00193 0.00081 0.01196 0.01270 1.82197 A108 1.91406 -0.00065 -0.00250 -0.00415 -0.00675 1.90731 A109 2.00324 -0.00301 -0.00212 -0.02341 -0.02547 1.97777 A110 1.87505 0.00194 0.00155 0.01583 0.01744 1.89250 A111 1.93796 0.00041 0.00195 0.00400 0.00597 1.94394 A112 1.90727 -0.00038 -0.00004 -0.00116 -0.00131 1.90596 A113 1.85173 -0.00029 0.00089 0.00793 0.00888 1.86061 A114 1.90312 -0.00007 -0.00341 -0.00886 -0.01230 1.89082 A115 1.96058 0.00206 0.00220 0.00411 0.00619 1.96677 A116 1.90675 -0.00154 -0.00169 -0.00293 -0.00466 1.90209 A117 1.93295 0.00022 0.00193 0.00072 0.00274 1.93569 A118 2.01400 0.00009 -0.00069 -0.00829 -0.00907 2.00494 A119 2.02334 0.00036 0.00329 0.00967 0.01317 2.03651 A120 1.93048 0.00038 -0.00167 -0.00016 -0.00190 1.92858 A121 1.75158 -0.00073 0.00110 0.00928 0.01010 1.76168 A122 1.85722 -0.00007 -0.00014 -0.00304 -0.00304 1.85417 A123 1.87097 -0.00016 -0.00199 -0.00793 -0.00989 1.86107 A124 1.92025 -0.00035 -0.00027 0.00167 0.00155 1.92180 A125 1.89736 -0.00056 -0.00031 -0.00019 -0.00045 1.89691 A126 1.92325 0.00001 0.00025 -0.00270 -0.00251 1.92075 A127 1.77055 -0.00011 -0.00043 0.00635 0.00563 1.77618 A128 1.97306 0.00060 -0.00064 -0.00708 -0.00772 1.96534 A129 1.97334 0.00034 0.00131 0.00280 0.00425 1.97759 A130 2.15147 0.00025 0.00128 0.00648 0.00748 2.15895 A131 2.08591 -0.00399 -0.00084 -0.00406 -0.00517 2.08074 A132 2.04568 0.00374 -0.00031 -0.00194 -0.00252 2.04316 A133 2.13728 -0.00024 -0.00047 -0.00034 -0.00081 2.13647 A134 2.10674 0.00129 0.00075 0.00478 0.00552 2.11226 A135 2.03917 -0.00104 -0.00028 -0.00444 -0.00472 2.03445 A136 2.07448 -0.00015 -0.00023 -0.00203 -0.00226 2.07223 A137 2.13041 0.00025 0.00003 0.00046 0.00049 2.13090 A138 2.07829 -0.00010 0.00020 0.00157 0.00176 2.08005 A139 2.25266 0.00010 -0.00034 0.00026 -0.00009 2.25257 A140 1.83145 -0.00030 -0.00011 -0.00148 -0.00160 1.82985 A141 2.19748 0.00018 0.00024 0.00122 0.00145 2.19893 A142 2.30740 -0.00017 0.00028 0.00225 0.00252 2.30992 A143 1.94611 0.00031 -0.00001 -0.00035 -0.00037 1.94575 A144 2.02939 -0.00014 -0.00026 -0.00181 -0.00206 2.02733 A145 1.99334 -0.00136 -0.00027 -0.00409 -0.00440 1.98894 A146 2.09331 0.00154 -0.00081 -0.00142 -0.00233 2.09098 A147 2.19581 -0.00019 0.00097 0.00474 0.00561 2.20142 A148 2.24744 0.00032 0.00015 0.00033 0.00048 2.24791 A149 2.01414 -0.00006 0.00002 0.00027 0.00028 2.01443 A150 2.02159 -0.00027 -0.00017 -0.00059 -0.00076 2.02083 D1 3.06551 -0.00014 -0.00354 -0.00960 -0.01313 3.05238 D2 0.98120 0.00003 -0.00308 -0.00799 -0.01106 0.97014 D3 -1.11279 0.00005 -0.00367 -0.01163 -0.01530 -1.12810 D4 2.46252 0.00012 -0.00706 0.02432 0.01731 2.47982 D5 0.54608 0.00194 -0.00486 0.02929 0.02435 0.57043 D6 -1.68115 0.00240 -0.00531 0.02360 0.01832 -1.66282 D7 -0.93902 -0.00257 -0.00486 -0.03439 -0.03923 -0.97824 D8 0.90622 -0.00135 -0.00253 -0.01769 -0.02025 0.88597 D9 -3.12879 -0.00121 -0.00437 -0.02269 -0.02707 3.12732 D10 -2.51719 0.00225 0.02560 0.11248 0.13801 -2.37918 D11 1.92164 0.00147 0.02422 0.10419 0.12848 2.05012 D12 -0.28626 -0.00003 0.02518 0.10879 0.13397 -0.15229 D13 -1.77781 0.00013 -0.01432 -0.03330 -0.04762 -1.82543 D14 2.67702 0.00105 -0.01398 -0.03276 -0.04674 2.63028 D15 0.46999 0.00064 -0.01473 -0.02623 -0.04096 0.42903 D16 2.59490 -0.00183 -0.01028 -0.02360 -0.03387 2.56103 D17 -1.88277 -0.00125 -0.00914 -0.02141 -0.03055 -1.91332 D18 0.35613 -0.00110 -0.00972 -0.03116 -0.04088 0.31525 D19 -1.72864 0.00012 -0.00694 -0.01604 -0.02299 -1.75162 D20 2.76507 0.00056 -0.00556 -0.02741 -0.03295 2.73212 D21 0.49856 -0.00015 -0.00565 -0.01999 -0.02565 0.47292 D22 2.87353 0.00085 -0.01197 -0.03956 -0.05153 2.82200 D23 -1.56676 0.00046 -0.01231 -0.04048 -0.05279 -1.61955 D24 0.65301 0.00050 -0.01175 -0.03740 -0.04915 0.60386 D25 -1.58409 -0.00066 -0.00610 -0.02421 -0.03031 -1.61440 D26 2.84205 0.00063 -0.00615 -0.02441 -0.03056 2.81149 D27 0.62182 0.00013 -0.00607 -0.02340 -0.02947 0.59235 D28 2.69044 0.00003 0.00175 0.00969 0.01145 2.70189 D29 -1.75754 0.00040 0.00173 0.01010 0.01183 -1.74571 D30 0.47382 0.00024 0.00130 0.00642 0.00771 0.48153 D31 -3.11817 -0.00006 -0.00186 -0.04514 -0.04705 3.11797 D32 1.09019 -0.00277 -0.00361 -0.04583 -0.04943 1.04077 D33 -1.00282 0.00136 -0.00262 -0.04468 -0.04728 -1.05010 D34 -2.86723 -0.00007 0.01139 0.06772 0.07912 -2.78811 D35 -0.75991 -0.00058 0.00966 0.07092 0.08058 -0.67933 D36 1.33317 0.00037 0.01018 0.06711 0.07728 1.41045 D37 -1.78032 0.00020 -0.00463 0.01486 0.01012 -1.77020 D38 2.57834 0.00079 -0.00384 0.00668 0.00297 2.58131 D39 0.40677 0.00073 -0.00546 0.00508 -0.00040 0.40637 D40 -1.78760 -0.00311 0.03511 0.12322 0.15817 -1.62943 D41 0.35108 0.00130 0.03005 0.11035 0.14025 0.49133 D42 2.39680 -0.00121 0.03327 0.12082 0.15440 2.55121 D43 1.73157 -0.00178 -0.00632 -0.12271 -0.12888 1.60269 D44 -2.51169 -0.00242 -0.00279 -0.10910 -0.11203 -2.62372 D45 -0.37747 -0.00205 -0.00436 -0.11260 -0.11698 -0.49445 D46 -2.60636 0.00200 0.00325 0.03117 0.03448 -2.57188 D47 -0.45438 -0.00079 0.00128 0.00798 0.00936 -0.44503 D48 1.61616 0.00042 0.00280 0.01713 0.01995 1.63611 D49 2.11732 0.00273 0.00398 0.02618 0.03021 2.14753 D50 -0.00024 0.00066 0.00084 0.01728 0.01828 0.01805 D51 -2.08276 0.00059 -0.00015 0.01666 0.01662 -2.06614 D52 -1.98393 0.00007 0.00624 0.02639 0.03264 -1.95129 D53 2.15741 0.00009 0.00603 0.02639 0.03243 2.18984 D54 0.13834 -0.00001 0.00705 0.03031 0.03737 0.17572 D55 1.10813 0.00019 0.00494 0.01638 0.02132 1.12944 D56 -1.03372 0.00020 0.00473 0.01638 0.02111 -1.01261 D57 -3.05279 0.00010 0.00575 0.02031 0.02605 -3.02674 D58 0.01188 -0.00119 0.00361 -0.00259 0.00115 0.01304 D59 -3.11272 -0.00060 -0.00875 -0.03518 -0.04404 3.12642 D60 -3.08012 -0.00131 0.00489 0.00732 0.01232 -3.06779 D61 0.07846 -0.00072 -0.00746 -0.02527 -0.03287 0.04559 D62 1.45190 0.00000 -0.01470 -0.05498 -0.06968 1.38222 D63 -2.69491 -0.00004 -0.01464 -0.05614 -0.07079 -2.76570 D64 -0.65344 -0.00009 -0.01493 -0.05791 -0.07284 -0.72628 D65 -1.44186 -0.00011 -0.00971 -0.04105 -0.05075 -1.49261 D66 0.69451 -0.00015 -0.00965 -0.04221 -0.05185 0.64266 D67 2.73598 -0.00021 -0.00994 -0.04397 -0.05391 2.68207 D68 0.07962 -0.00037 -0.00380 -0.02669 -0.03050 0.04912 D69 -3.06241 -0.00009 -0.00433 -0.02956 -0.03389 -3.09629 D70 2.96992 -0.00019 -0.00879 -0.04040 -0.04918 2.92074 D71 -0.17210 0.00009 -0.00932 -0.04327 -0.05257 -0.22468 D72 -0.01040 0.00002 0.00034 0.00280 0.00314 -0.00725 D73 3.13066 0.00015 0.00039 0.00324 0.00363 3.13428 D74 -3.12308 -0.00029 -0.00139 -0.01039 -0.01178 -3.13486 D75 0.01797 -0.00016 -0.00134 -0.00995 -0.01129 0.00668 D76 1.89749 0.00194 0.04483 0.20759 0.25253 2.15001 D77 -0.13679 0.00188 0.04509 0.21063 0.25558 0.11879 D78 -2.30118 0.00194 0.04283 0.20942 0.25227 -2.04891 D79 -1.07363 0.00157 0.04436 0.19162 0.23610 -0.83753 D80 -3.10791 0.00151 0.04462 0.19466 0.23915 -2.86875 D81 1.01089 0.00157 0.04236 0.19346 0.23584 1.24673 D82 0.20693 -0.00049 0.00176 -0.01721 -0.01544 0.19149 D83 -2.99331 -0.00087 -0.00256 -0.01705 -0.01959 -3.01290 D84 -3.08237 -0.00008 0.00210 -0.00317 -0.00109 -3.08346 D85 0.00058 -0.00046 -0.00222 -0.00301 -0.00524 -0.00466 D86 3.00615 0.00023 0.00224 0.01146 0.01375 3.01990 D87 -0.09683 0.00056 0.00450 0.03207 0.03658 -0.06025 D88 -0.00128 0.00031 0.00183 -0.00033 0.00150 0.00022 D89 -3.10426 0.00064 0.00409 0.02029 0.02432 -3.07993 D90 3.11382 -0.00015 -0.00066 -0.00097 -0.00164 3.11219 D91 -0.00094 -0.00029 -0.00097 -0.00549 -0.00648 -0.00743 D92 0.00136 -0.00002 -0.00055 0.00352 0.00298 0.00434 D93 3.10169 -0.00032 -0.00305 -0.01869 -0.02177 3.07992 D94 -3.11826 -0.00001 0.00062 -0.00130 -0.00069 -3.11895 D95 0.02386 -0.00013 0.00058 -0.00173 -0.00116 0.02270 D96 -0.01574 0.00003 -0.00002 0.00152 0.00150 -0.01424 D97 3.11998 0.00009 -0.00122 0.00253 0.00131 3.12130 D98 3.11266 -0.00056 -0.00240 -0.00187 -0.00427 3.10839 D99 0.04105 -0.00009 0.00277 -0.00198 0.00079 0.04184 D100 -0.01583 0.00007 -0.00155 0.00037 -0.00118 -0.01701 D101 3.13166 0.00002 -0.00034 -0.00065 -0.00100 3.13066 D102 -0.93638 0.00093 -0.00672 -0.08279 -0.08963 -1.02601 D103 -3.01532 -0.00019 -0.00368 -0.07633 -0.08001 -3.09533 D104 1.17265 -0.00081 -0.00892 -0.09828 -0.10717 1.06548 D105 1.14057 -0.00007 -0.00563 -0.07558 -0.08125 1.05931 D106 -0.93838 -0.00119 -0.00259 -0.06911 -0.07163 -1.01001 D107 -3.03359 -0.00181 -0.00782 -0.09106 -0.09880 -3.13238 D108 -2.98474 -0.00088 -0.00728 -0.07851 -0.08588 -3.07062 D109 1.21950 -0.00201 -0.00424 -0.07205 -0.07626 1.14324 D110 -0.87571 -0.00262 -0.00947 -0.09400 -0.10343 -0.97913 D111 -3.14113 -0.00001 0.00242 0.03565 0.03808 -3.10304 D112 -1.09273 0.00232 0.00306 0.03552 0.03856 -1.05416 D113 1.03973 0.00144 0.00294 0.03928 0.04222 1.08194 D114 1.08139 -0.00284 0.00196 0.02242 0.02440 1.10579 D115 3.12979 -0.00050 0.00260 0.02229 0.02488 -3.12852 D116 -1.02095 -0.00139 0.00248 0.02604 0.02853 -0.99241 D117 -1.03453 -0.00224 0.00189 0.02446 0.02637 -1.00816 D118 1.01387 0.00010 0.00254 0.02433 0.02685 1.04072 D119 -3.13686 -0.00079 0.00242 0.02809 0.03050 -3.10636 D120 -1.00529 -0.00058 0.00331 -0.06111 -0.05782 -1.06311 D121 -3.10726 0.00020 0.00366 -0.05439 -0.05074 3.12519 D122 1.08897 -0.00010 0.00419 -0.05363 -0.04942 1.03955 D123 1.02457 -0.00128 0.00363 -0.04866 -0.04505 0.97952 D124 -1.07740 -0.00050 0.00398 -0.04195 -0.03797 -1.11537 D125 3.11883 -0.00080 0.00451 -0.04118 -0.03665 3.08218 D126 3.10378 0.00106 0.00487 -0.05142 -0.04657 3.05721 D127 1.00181 0.00184 0.00521 -0.04470 -0.03949 0.96232 D128 -1.08515 0.00154 0.00574 -0.04394 -0.03817 -1.12331 D129 0.88342 -0.00145 0.00189 0.04879 0.05068 0.93410 D130 2.95825 -0.00153 0.00032 0.04189 0.04220 3.00045 D131 -1.26730 -0.00057 0.00344 0.06126 0.06467 -1.20263 D132 -1.15122 -0.00012 0.00203 0.04837 0.05040 -1.10082 D133 0.92361 -0.00021 0.00045 0.04147 0.04191 0.96553 D134 2.98124 0.00076 0.00357 0.06085 0.06439 3.04563 D135 3.02212 0.00072 0.00072 0.05048 0.05123 3.07335 D136 -1.18623 0.00063 -0.00086 0.04358 0.04275 -1.14349 D137 0.87139 0.00160 0.00227 0.06295 0.06522 0.93662 D138 -0.31810 -0.00135 -0.03947 -0.10801 -0.14750 -0.46560 D139 2.80717 -0.00188 -0.02750 -0.07659 -0.10430 2.70288 D140 1.81652 -0.00022 -0.03856 -0.09112 -0.12956 1.68696 D141 -1.34139 -0.00075 -0.02658 -0.05971 -0.08635 -1.42774 D142 -2.37335 0.00067 -0.03570 -0.08289 -0.11841 -2.49176 D143 0.75192 0.00014 -0.02372 -0.05147 -0.07520 0.67672 D144 3.07926 -0.00004 0.00324 0.00300 0.00624 3.08550 D145 0.96689 -0.00009 0.00408 0.00801 0.01209 0.97899 D146 -1.12103 0.00007 0.00380 0.00647 0.01028 -1.11075 D147 -1.11230 -0.00002 0.00279 0.00193 0.00472 -1.10758 D148 3.05852 -0.00007 0.00364 0.00694 0.01057 3.06909 D149 0.97060 0.00009 0.00335 0.00540 0.00875 0.97935 D150 0.98076 0.00004 0.00318 0.00402 0.00720 0.98796 D151 -1.13161 -0.00001 0.00403 0.00903 0.01305 -1.11856 D152 3.06365 0.00015 0.00375 0.00749 0.01124 3.07489 D153 -3.08421 0.00019 0.00795 -0.01171 -0.00375 -3.08796 D154 -0.97755 -0.00016 0.00622 -0.01876 -0.01254 -0.99008 D155 1.05163 0.00030 0.00656 -0.01589 -0.00933 1.04230 D156 -0.95352 0.00007 0.00805 -0.01254 -0.00448 -0.95801 D157 1.15314 -0.00028 0.00632 -0.01959 -0.01327 1.13987 D158 -3.10087 0.00018 0.00666 -0.01672 -0.01006 -3.11093 D159 1.14820 -0.00015 0.00819 -0.01207 -0.00388 1.14431 D160 -3.02832 -0.00050 0.00645 -0.01912 -0.01267 -3.04100 D161 -0.99915 -0.00004 0.00679 -0.01625 -0.00946 -1.00861 D162 1.07408 -0.00152 -0.04667 -0.04058 -0.08724 0.98684 D163 3.12426 -0.00088 -0.04423 -0.02901 -0.07324 3.05102 D164 -1.00678 -0.00029 -0.04147 -0.02737 -0.06884 -1.07562 D165 -1.00305 -0.00100 -0.04441 -0.04670 -0.09110 -1.09415 D166 1.04713 -0.00036 -0.04197 -0.03512 -0.07710 0.97003 D167 -3.08391 0.00023 -0.03921 -0.03349 -0.07270 3.12657 D168 -3.13067 -0.00151 -0.04592 -0.04398 -0.08989 3.06262 D169 -1.08049 -0.00087 -0.04348 -0.03240 -0.07590 -1.15639 D170 1.07166 -0.00028 -0.04072 -0.03076 -0.07150 1.00016 D171 2.67296 -0.00013 -0.01666 -0.08175 -0.09839 2.57457 D172 -0.46821 -0.00040 -0.01614 -0.07893 -0.09505 -0.56326 D173 0.52287 -0.00002 -0.01569 -0.07678 -0.09249 0.43038 D174 -2.61830 -0.00029 -0.01518 -0.07396 -0.08915 -2.70745 D175 -1.44671 -0.00048 -0.01611 -0.08024 -0.09636 -1.54307 D176 1.69530 -0.00076 -0.01560 -0.07742 -0.09302 1.60228 D177 2.90820 0.00044 0.00145 -0.01821 -0.01685 2.89135 D178 0.72014 0.00047 -0.00303 -0.03216 -0.03528 0.68486 D179 -1.22663 0.00094 -0.00125 -0.02620 -0.02746 -1.25409 D180 -1.27642 -0.00073 0.00098 -0.02876 -0.02785 -1.30426 D181 2.81871 -0.00070 -0.00350 -0.04271 -0.04627 2.77244 D182 0.87194 -0.00023 -0.00172 -0.03674 -0.03845 0.83349 D183 0.85422 -0.00007 0.00300 -0.02198 -0.01904 0.83518 D184 -1.33384 -0.00005 -0.00148 -0.03593 -0.03747 -1.37130 D185 3.00258 0.00043 0.00030 -0.02996 -0.02965 2.97293 D186 -1.55279 0.00012 -0.00249 -0.04221 -0.04473 -1.59751 D187 0.45380 -0.00071 -0.00316 -0.03862 -0.04181 0.41199 D188 2.57206 -0.00007 -0.00215 -0.03485 -0.03710 2.53496 D189 2.64746 -0.00039 -0.00426 -0.04812 -0.05237 2.59509 D190 -1.62913 -0.00122 -0.00493 -0.04453 -0.04946 -1.67859 D191 0.48912 -0.00058 -0.00393 -0.04076 -0.04475 0.44437 D192 0.51007 -0.00002 -0.00502 -0.04778 -0.05276 0.45730 D193 2.51665 -0.00084 -0.00569 -0.04419 -0.04984 2.46681 D194 -1.64828 -0.00020 -0.00468 -0.04041 -0.04514 -1.69341 D195 -0.85784 0.00046 0.00155 0.04732 0.04881 -0.80903 D196 -2.88133 0.00113 0.00218 0.04250 0.04456 -2.83677 D197 1.28380 0.00031 0.00257 0.04562 0.04815 1.33195 D198 1.32386 0.00025 0.00335 0.04913 0.05247 1.37633 D199 -0.69963 0.00091 0.00397 0.04431 0.04821 -0.65142 D200 -2.81769 0.00009 0.00436 0.04743 0.05181 -2.76588 D201 -3.02324 -0.00017 0.00302 0.04705 0.05002 -2.97322 D202 1.23645 0.00050 0.00364 0.04223 0.04576 1.28221 D203 -0.88160 -0.00032 0.00403 0.04535 0.04936 -0.83224 D204 0.02665 -0.00017 0.00012 -0.00484 -0.00472 0.02193 D205 3.14040 -0.00002 0.00045 -0.00013 0.00033 3.14073 D206 -3.11549 -0.00005 0.00017 -0.00439 -0.00423 -3.11972 D207 -0.00173 0.00011 0.00050 0.00032 0.00082 -0.00091 D208 0.00021 0.00048 0.00206 0.00538 0.00743 0.00764 D209 -3.11922 0.00036 0.00179 0.00158 0.00337 -3.11585 D210 3.08559 0.00012 -0.00210 0.00550 0.00339 3.08898 D211 -0.03384 -0.00000 -0.00237 0.00170 -0.00068 -0.03452 Item Value Threshold Converged? Maximum Force 0.009766 0.002500 NO RMS Force 0.001396 0.001667 YES Maximum Displacement 1.479143 0.010000 NO RMS Displacement 0.291875 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H36N7O16P3S)] Deg. of freedom 246 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 12.662646 0.732844 -1.521289 2 15 0 -0.838249 -2.713211 2.540731 3 15 0 -2.943534 -0.923402 3.546129 4 15 0 -5.531528 4.361442 -0.322309 5 8 0 -1.391085 -1.417865 3.382836 6 8 0 0.514351 -2.144207 1.923922 7 8 0 -2.946006 0.331888 2.560995 8 8 0 -4.685753 3.130165 -0.920390 9 8 0 -1.882073 -2.802675 1.309930 10 8 0 -2.888754 -0.220560 4.993900 11 8 0 -4.703070 5.623688 -0.877833 12 8 0 -6.845086 4.388348 -1.247175 13 8 0 1.423289 0.541299 -1.272023 14 8 0 -5.354852 0.958170 -2.596134 15 8 0 -2.730192 0.801357 -0.125164 16 8 0 -0.634728 -3.944973 3.318116 17 8 0 -3.998492 -1.939395 3.378409 18 8 0 -5.772503 4.319954 1.137499 19 8 0 3.993896 0.462914 -1.666233 20 8 0 9.115270 0.873251 1.646333 21 7 0 4.480895 1.394828 0.359601 22 7 0 8.753597 1.447527 -0.523571 23 7 0 -2.041608 -4.837616 -3.694848 24 7 0 -2.688202 -0.567521 -2.040732 25 7 0 -1.168236 -2.204832 -2.389240 26 7 0 -4.172207 -3.912420 -3.776123 27 7 0 -4.679762 -1.690408 -2.977712 28 6 0 2.084815 -0.761633 0.760408 29 6 0 2.187640 0.567290 -0.087468 30 6 0 10.912757 0.342218 -1.078303 31 6 0 0.599536 -0.950011 1.099153 32 6 0 10.169548 1.656287 -0.809524 33 6 0 5.883797 1.666855 0.063719 34 6 0 -4.148241 0.645124 1.829354 35 6 0 6.835598 0.788932 0.887465 36 6 0 2.601792 -1.949270 -0.078477 37 6 0 2.852895 -0.653182 2.092612 38 6 0 -3.172571 0.675878 -1.475357 39 6 0 -3.720024 1.510492 0.648540 40 6 0 -4.704312 0.746049 -1.383341 41 6 0 -4.882183 1.825942 -0.307928 42 6 0 3.645443 0.816980 -0.540104 43 6 0 8.338620 1.035837 0.715043 44 6 0 -2.871820 -3.801835 -3.435717 45 6 0 -3.382936 -1.623891 -2.614011 46 6 0 -2.419952 -2.614372 -2.822534 47 6 0 -1.370977 -0.993275 -1.939436 48 6 0 -4.977248 -2.870655 -3.538452 49 1 0 13.092558 -0.545329 -1.581173 50 1 0 -2.141600 -3.729353 1.166225 51 1 0 -3.247999 -0.829534 5.663542 52 1 0 -4.037080 5.905338 -0.227334 53 1 0 -7.584909 4.798434 -0.765673 54 1 0 2.048891 0.230124 -1.963785 55 1 0 -5.544829 0.061504 -2.927578 56 1 0 4.129592 1.597259 1.288361 57 1 0 8.115448 1.383098 -1.305210 58 1 0 -2.411667 -5.670665 -4.129810 59 1 0 -1.064883 -4.782342 -3.444605 60 1 0 1.825514 1.406021 0.524399 61 1 0 10.887236 -0.274241 -0.176640 62 1 0 10.436145 -0.199150 -1.901502 63 1 0 0.224893 -0.101772 1.683944 64 1 0 -0.005850 -1.070369 0.200564 65 1 0 10.242031 2.326050 -1.673158 66 1 0 10.609490 2.156881 0.055991 67 1 0 6.090150 2.728496 0.246303 68 1 0 5.980138 1.483127 -1.010062 69 1 0 -4.623279 -0.282846 1.500512 70 1 0 -4.841121 1.196231 2.476656 71 1 0 6.643925 0.921419 1.957054 72 1 0 6.637402 -0.270482 0.669872 73 1 0 2.545298 0.228551 2.673167 74 1 0 2.003064 -2.080955 -0.984419 75 1 0 2.554468 -2.878010 0.497411 76 1 0 3.646748 -1.786732 -0.372316 77 1 0 2.644287 -1.529256 2.716118 78 1 0 3.931413 -0.614190 1.924739 79 1 0 -2.769304 1.506015 -2.067037 80 1 0 -3.265626 2.431174 1.028127 81 1 0 -5.027611 -0.198836 -0.935026 82 1 0 -5.854709 1.787227 0.186334 83 1 0 -0.634456 -0.356803 -1.464215 84 1 0 -6.014570 -3.000367 -3.848788 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0639490 0.0204674 0.0199343 808 basis functions, 1584 primitive gaussians, 808 cartesian basis functions 200 alpha electrons 200 beta electrons nuclear repulsion energy 7631.4595814792 Hartrees. NAtoms= 84 NActive= 84 NUniq= 84 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) (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) (A) (A) (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= 9.98D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -3831.26571263 A.U. after 16 cycles Convg = 0.3820D-08 -V/T = 2.0071 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.030890230 RMS 0.003581717 Step number 16 out of a maximum of 457 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.53D-02 RLast= 1.00D+00 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00228 0.00230 0.00237 0.00247 0.00262 Eigenvalues --- 0.00345 0.00350 0.00422 0.00599 0.00728 Eigenvalues --- 0.00957 0.01236 0.01381 0.01453 0.01651 Eigenvalues --- 0.01852 0.01869 0.01893 0.02095 0.02157 Eigenvalues --- 0.02174 0.02196 0.02217 0.02221 0.02285 Eigenvalues --- 0.02313 0.02381 0.02388 0.02400 0.02432 Eigenvalues --- 0.02465 0.02534 0.02654 0.02806 0.02870 Eigenvalues --- 0.02892 0.02903 0.03035 0.03116 0.03629 Eigenvalues --- 0.03821 0.04062 0.04278 0.04441 0.04461 Eigenvalues --- 0.04751 0.04896 0.04990 0.05039 0.05077 Eigenvalues --- 0.05112 0.05231 0.05285 0.05305 0.05322 Eigenvalues --- 0.05331 0.05404 0.05433 0.05437 0.05458 Eigenvalues --- 0.05480 0.05502 0.05514 0.05541 0.05545 Eigenvalues --- 0.05552 0.05588 0.05602 0.05668 0.05767 Eigenvalues --- 0.05771 0.05912 0.06027 0.06255 0.06333 Eigenvalues --- 0.06821 0.07150 0.07430 0.08115 0.08745 Eigenvalues --- 0.08855 0.09818 0.09929 0.10121 0.10391 Eigenvalues --- 0.10864 0.11571 0.11639 0.12957 0.12971 Eigenvalues --- 0.13137 0.13384 0.13525 0.13720 0.13763 Eigenvalues --- 0.14024 0.14075 0.14146 0.14312 0.14446 Eigenvalues --- 0.14870 0.15124 0.15520 0.15646 0.15741 Eigenvalues --- 0.15788 0.15948 0.15989 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16003 0.16004 0.16018 0.16021 0.16058 Eigenvalues --- 0.16113 0.16147 0.16484 0.16538 0.17045 Eigenvalues --- 0.17327 0.17585 0.18239 0.20170 0.20336 Eigenvalues --- 0.21325 0.21473 0.21577 0.21651 0.21782 Eigenvalues --- 0.21926 0.21969 0.22005 0.22052 0.22062 Eigenvalues --- 0.22101 0.22126 0.22597 0.23078 0.23437 Eigenvalues --- 0.23618 0.23987 0.24214 0.24698 0.24821 Eigenvalues --- 0.24887 0.24997 0.24999 0.25003 0.25016 Eigenvalues --- 0.25065 0.25098 0.25180 0.25303 0.25912 Eigenvalues --- 0.26012 0.26234 0.26576 0.26716 0.27100 Eigenvalues --- 0.27275 0.27847 0.28039 0.29373 0.32104 Eigenvalues --- 0.33855 0.33955 0.34056 0.34106 0.34133 Eigenvalues --- 0.34201 0.34253 0.34265 0.34270 0.34297 Eigenvalues --- 0.34301 0.34343 0.34430 0.34460 0.34487 Eigenvalues --- 0.34528 0.34550 0.34572 0.34635 0.34673 Eigenvalues --- 0.35013 0.35271 0.36210 0.36407 0.37857 Eigenvalues --- 0.38614 0.39361 0.39788 0.39815 0.40211 Eigenvalues --- 0.41629 0.43217 0.43829 0.44190 0.45136 Eigenvalues --- 0.47860 0.48542 0.49404 0.50254 0.50781 Eigenvalues --- 0.50932 0.51096 0.51292 0.52022 0.52965 Eigenvalues --- 0.53328 0.55355 0.55534 0.56361 0.57717 Eigenvalues --- 0.61085 0.61127 0.61572 0.63197 0.64289 Eigenvalues --- 0.65212 0.66643 0.69655 0.70764 0.76566 Eigenvalues --- 0.76798 0.77046 0.80048 0.89563 0.93214 Eigenvalues --- 0.93650 0.94440 0.95580 0.97690 0.99130 Eigenvalues --- 0.99274 0.99962 1.00503 1.00796 1.01278 Eigenvalues --- 1.023331000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.41175 0.58825 Cosine: 0.989 > 0.970 Length: 1.011 GDIIS step was calculated using 2 of the last 16 vectors. Maximum step size ( 0.500) exceeded in Quadratic search. -- Step size scaled by 0.432 Iteration 1 RMS(Cart)= 0.17158014 RMS(Int)= 0.00253638 Iteration 2 RMS(Cart)= 0.00819139 RMS(Int)= 0.00010563 Iteration 3 RMS(Cart)= 0.00002752 RMS(Int)= 0.00010548 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010548 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.49008 0.00006 -0.00030 0.00135 0.00104 3.49112 R2 2.55088 -0.00013 -0.00003 -0.00006 -0.00009 2.55078 R3 3.10093 -0.00290 -0.00090 0.00011 -0.00080 3.10013 R4 3.00802 -0.00081 0.00152 -0.00301 -0.00149 3.00652 R5 3.05438 -0.00130 0.00113 -0.00415 -0.00302 3.05136 R6 2.77924 0.00007 -0.00043 0.00133 0.00090 2.78014 R7 3.09434 -0.00280 -0.00032 -0.00167 -0.00199 3.09235 R8 3.01543 0.00641 -0.00020 0.00216 0.00196 3.01739 R9 3.04300 0.00117 0.00105 -0.00207 -0.00103 3.04198 R10 2.78586 0.00118 -0.00034 0.00145 0.00111 2.78697 R11 3.04069 -0.00059 -0.00041 0.00121 0.00080 3.04148 R12 3.04018 0.00158 0.00053 -0.00118 -0.00065 3.03953 R13 3.03625 0.00101 0.00107 -0.00143 -0.00036 3.03589 R14 2.79707 0.00170 -0.00010 0.00092 0.00082 2.79789 R15 2.74733 -0.00545 0.00041 -0.00343 -0.00302 2.74431 R16 2.72461 0.00668 -0.00001 0.00208 0.00207 2.72667 R17 2.74804 -0.00451 -0.00034 -0.00298 -0.00332 2.74471 R18 1.83871 -0.00117 -0.00085 0.00279 0.00194 1.84065 R19 1.84025 -0.00113 -0.00099 0.00325 0.00226 1.84252 R20 1.83801 -0.00106 -0.00078 0.00266 0.00188 1.83989 R21 1.83931 -0.00145 -0.00092 0.00292 0.00200 1.84131 R22 2.66450 0.00178 -0.00380 0.01626 0.01246 2.67696 R23 1.85804 -0.00280 0.00071 -0.00463 -0.00391 1.85412 R24 2.63145 -0.00089 0.00235 -0.00471 -0.00236 2.62909 R25 1.84184 0.00597 -0.00156 0.00527 0.00372 1.84555 R26 2.69540 0.00809 0.00151 -0.00546 -0.00382 2.69159 R27 2.72623 0.00584 0.00087 -0.00220 -0.00149 2.72474 R28 2.32594 0.00045 0.00069 -0.00166 -0.00097 2.32497 R29 2.31206 0.00067 0.00015 -0.00058 -0.00043 2.31163 R30 2.75776 0.00023 -0.00143 0.00514 0.00370 2.76146 R31 2.56430 0.00005 -0.00127 0.00447 0.00320 2.56750 R32 1.91506 -0.00256 -0.00110 0.00241 0.00132 1.91637 R33 2.75814 -0.00045 -0.00207 0.00629 0.00422 2.76236 R34 2.58821 0.00039 -0.00042 0.00205 0.00163 2.58984 R35 1.91072 -0.00063 -0.00071 0.00223 0.00151 1.91224 R36 2.55585 -0.00180 -0.00054 0.00138 0.00084 2.55668 R37 1.90863 -0.00147 -0.00069 0.00194 0.00126 1.90988 R38 1.90822 -0.00158 -0.00067 0.00175 0.00109 1.90931 R39 2.73867 0.00596 -0.00121 0.00444 0.00323 2.74190 R40 2.62340 0.00115 -0.00081 0.00367 0.00287 2.62628 R41 2.62299 -0.00201 -0.00063 0.00213 0.00153 2.62452 R42 2.62002 -0.00354 -0.00102 0.00250 0.00145 2.62147 R43 2.47208 0.00091 -0.00021 -0.00007 -0.00027 2.47181 R44 2.54876 -0.00147 -0.00012 -0.00096 -0.00108 2.54768 R45 2.52818 -0.00124 0.00064 -0.00189 -0.00125 2.52693 R46 2.54830 -0.00053 -0.00095 0.00066 -0.00028 2.54802 R47 2.53245 -0.00075 -0.00030 0.00010 -0.00020 2.53225 R48 2.98523 -0.00269 -0.00363 0.00590 0.00227 2.98750 R49 2.90077 0.00467 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0.03828 0.46731 D16 2.56103 0.01476 0.00860 0.00363 0.01225 2.57329 D17 -1.91332 0.00783 0.00775 0.00217 0.00992 -1.90341 D18 0.31525 0.00489 0.01038 -0.00529 0.00508 0.32033 D19 -1.75162 0.00776 0.00584 0.01006 0.01590 -1.73573 D20 2.73212 -0.00718 0.00837 -0.00074 0.00763 2.73974 D21 0.47292 0.00038 0.00651 0.00452 0.01103 0.48394 D22 2.82200 0.00071 0.01308 0.01970 0.03278 2.85478 D23 -1.61955 0.00068 0.01340 0.01757 0.03098 -1.58858 D24 0.60386 0.00051 0.01248 0.01919 0.03167 0.63553 D25 -1.61440 -0.00034 0.00769 -0.00178 0.00591 -1.60849 D26 2.81149 0.00083 0.00776 0.00148 0.00924 2.82073 D27 0.59235 -0.00011 0.00748 0.00230 0.00978 0.60212 D28 2.70189 -0.00031 -0.00291 0.00668 0.00377 2.70566 D29 -1.74571 0.00040 -0.00300 0.00604 0.00304 -1.74266 D30 0.48153 0.00059 -0.00196 0.00343 0.00147 0.48300 D31 3.11797 0.00130 0.01194 0.00827 0.02028 3.13825 D32 1.04077 -0.00259 0.01255 -0.01155 0.00100 1.04177 D33 -1.05010 0.00305 0.01200 0.00234 0.01427 -1.03583 D34 -2.78811 -0.00640 -0.02008 -0.02092 -0.04106 -2.82917 D35 -0.67933 0.00342 -0.02045 -0.00389 -0.02428 -0.70361 D36 1.41045 -0.00419 -0.01962 -0.00853 -0.02815 1.38230 D37 -1.77020 0.00244 -0.00257 0.05649 0.05356 -1.71664 D38 2.58131 -0.00097 -0.00075 0.04359 0.04321 2.62452 D39 0.40637 0.00052 0.00010 0.04967 0.04976 0.45613 D40 -1.62943 -0.00597 -0.04015 -0.04841 -0.08851 -1.71794 D41 0.49133 0.00331 -0.03560 -0.03273 -0.06834 0.42299 D42 2.55121 -0.00007 -0.03919 -0.03642 -0.07567 2.47554 D43 1.60269 -0.00050 0.03272 -0.12592 -0.09308 1.50960 D44 -2.62372 -0.00366 0.02844 -0.12789 -0.09957 -2.72329 D45 -0.49445 -0.00361 0.02969 -0.13107 -0.10139 -0.59584 D46 -2.57188 -0.00254 -0.00875 -0.04233 -0.05101 -2.62289 D47 -0.44503 -0.00065 -0.00237 -0.04892 -0.05112 -0.49615 D48 1.63611 -0.00341 -0.00506 -0.04944 -0.05446 1.58165 D49 2.14753 -0.00631 -0.00767 0.10372 0.09609 2.24362 D50 0.01805 0.00079 -0.00464 0.08453 0.07962 0.09767 D51 -2.06614 0.00087 -0.00422 0.09347 0.08924 -1.97690 D52 -1.95129 0.00016 -0.00829 0.00882 0.00053 -1.95076 D53 2.18984 0.00015 -0.00823 0.00864 0.00041 2.19025 D54 0.17572 -0.00018 -0.00949 0.01144 0.00195 0.17767 D55 1.12944 0.00042 -0.00541 0.00471 -0.00070 1.12874 D56 -1.01261 0.00040 -0.00536 0.00453 -0.00083 -1.01344 D57 -3.02674 0.00008 -0.00661 0.00733 0.00072 -3.02602 D58 0.01304 -0.00175 -0.00029 -0.00369 -0.00396 0.00907 D59 3.12642 0.00079 0.01118 -0.03512 -0.02396 3.10246 D60 -3.06779 -0.00199 -0.00313 0.00034 -0.00277 -3.07056 D61 0.04559 0.00054 0.00834 -0.03109 -0.02276 0.02283 D62 1.38222 0.00023 0.01769 0.00421 0.02191 1.40412 D63 -2.76570 0.00010 0.01797 0.00367 0.02165 -2.74405 D64 -0.72628 0.00011 0.01849 0.00183 0.02033 -0.70596 D65 -1.49261 0.00006 0.01288 -0.01078 0.00210 -1.49051 D66 0.64266 -0.00006 0.01316 -0.01132 0.00184 0.64450 D67 2.68207 -0.00005 0.01368 -0.01316 0.00052 2.68259 D68 0.04912 0.00041 0.00774 -0.03410 -0.02635 0.02277 D69 -3.09629 0.00053 0.00860 -0.03221 -0.02360 -3.11990 D70 2.92074 0.00057 0.01249 -0.01865 -0.00616 2.91457 D71 -0.22468 0.00068 0.01335 -0.01676 -0.00342 -0.22810 D72 -0.00725 0.00013 -0.00080 0.00083 0.00004 -0.00722 D73 3.13428 0.00019 -0.00092 0.00304 0.00212 3.13640 D74 -3.13486 -0.00019 0.00299 -0.01072 -0.00773 3.14060 D75 0.00668 -0.00013 0.00287 -0.00851 -0.00564 0.00104 D76 2.15001 -0.00261 -0.06410 0.08119 0.01700 2.16702 D77 0.11879 -0.00448 -0.06488 0.07742 0.01264 0.13143 D78 -2.04891 -0.00062 -0.06404 0.08541 0.02139 -2.02752 D79 -0.83753 -0.00486 -0.05993 0.04686 -0.01319 -0.85072 D80 -2.86875 -0.00672 -0.06071 0.04308 -0.01755 -2.88630 D81 1.24673 -0.00287 -0.05987 0.05107 -0.00880 1.23793 D82 0.19149 -0.00229 0.00392 -0.03443 -0.03047 0.16102 D83 -3.01290 -0.00152 0.00497 -0.03563 -0.03062 -3.04352 D84 -3.08346 -0.00029 0.00028 -0.00434 -0.00407 -3.08753 D85 -0.00466 0.00049 0.00133 -0.00555 -0.00422 -0.00888 D86 3.01990 0.00182 -0.00349 0.03071 0.02726 3.04716 D87 -0.06025 -0.00217 -0.00928 0.01139 0.00213 -0.05812 D88 0.00022 -0.00023 -0.00038 0.00390 0.00353 0.00375 D89 -3.07993 -0.00422 -0.00617 -0.01542 -0.02160 -3.10154 D90 3.11219 0.00024 0.00042 -0.00099 -0.00058 3.11161 D91 -0.00743 0.00046 0.00165 -0.00340 -0.00176 -0.00919 D92 0.00434 -0.00013 -0.00076 -0.00037 -0.00113 0.00321 D93 3.07992 0.00430 0.00553 0.02040 0.02593 3.10585 D94 -3.11895 -0.00014 0.00017 -0.00161 -0.00144 -3.12039 D95 0.02270 -0.00020 0.00029 -0.00375 -0.00346 0.01924 D96 -0.01424 0.00019 -0.00038 0.00352 0.00315 -0.01110 D97 3.12130 0.00022 -0.00033 0.00290 0.00257 3.12386 D98 3.10839 0.00043 0.00108 -0.00451 -0.00342 3.10497 D99 0.04184 -0.00071 -0.00020 -0.00304 -0.00325 0.03859 D100 -0.01701 0.00016 0.00030 -0.00012 0.00018 -0.01683 D101 3.13066 0.00013 0.00025 0.00050 0.00075 3.13141 D102 -1.02601 0.00483 0.02275 -0.02101 0.00184 -1.02417 D103 -3.09533 0.00099 0.02031 -0.03012 -0.00980 -3.10513 D104 1.06548 0.00049 0.02720 -0.04912 -0.02189 1.04359 D105 1.05931 0.00231 0.02062 -0.02156 -0.00089 1.05842 D106 -1.01001 -0.00153 0.01818 -0.03067 -0.01254 -1.02254 D107 -3.13238 -0.00203 0.02508 -0.04967 -0.02462 3.12618 D108 -3.07062 0.00171 0.02180 -0.02083 0.00099 -3.06963 D109 1.14324 -0.00214 0.01936 -0.02994 -0.01065 1.13259 D110 -0.97913 -0.00264 0.02625 -0.04894 -0.02273 -1.00187 D111 -3.10304 -0.00063 -0.00967 0.03638 0.02667 -3.07637 D112 -1.05416 0.00261 -0.00979 0.05248 0.04277 -1.01139 D113 1.08194 0.00163 -0.01072 0.04840 0.03771 1.11965 D114 1.10579 -0.00302 -0.00619 0.02476 0.01849 1.12428 D115 -3.12852 0.00023 -0.00632 0.04086 0.03459 -3.09392 D116 -0.99241 -0.00076 -0.00724 0.03678 0.02953 -0.96288 D117 -1.00816 -0.00220 -0.00669 0.02387 0.01710 -0.99106 D118 1.04072 0.00105 -0.00682 0.03997 0.03320 1.07392 D119 -3.10636 0.00007 -0.00774 0.03589 0.02814 -3.07822 D120 -1.06311 0.00112 0.01468 0.00358 0.01827 -1.04484 D121 3.12519 0.00187 0.01288 0.01039 0.02327 -3.13473 D122 1.03955 0.00135 0.01254 0.00953 0.02209 1.06164 D123 0.97952 -0.00277 0.01144 0.00078 0.01222 0.99174 D124 -1.11537 -0.00202 0.00964 0.00759 0.01723 -1.09814 D125 3.08218 -0.00254 0.00930 0.00673 0.01604 3.09822 D126 3.05721 0.00132 0.01182 0.00818 0.01998 3.07720 D127 0.96232 0.00207 0.01002 0.01498 0.02499 0.98731 D128 -1.12331 0.00155 0.00969 0.01413 0.02380 -1.09951 D129 0.93410 -0.00266 -0.01287 0.01358 0.00071 0.93482 D130 3.00045 -0.00244 -0.01071 0.00870 -0.00202 2.99843 D131 -1.20263 -0.00236 -0.01642 0.02891 0.01248 -1.19015 D132 -1.10082 0.00056 -0.01279 0.02413 0.01135 -1.08947 D133 0.96553 0.00077 -0.01064 0.01924 0.00862 0.97415 D134 3.04563 0.00085 -0.01634 0.03945 0.02312 3.06875 D135 3.07335 0.00120 -0.01301 0.02406 0.01105 3.08440 D136 -1.14349 0.00141 -0.01085 0.01918 0.00832 -1.13517 D137 0.93662 0.00149 -0.01656 0.03939 0.02282 0.95943 D138 -0.46560 0.00221 0.03744 -0.01970 0.01778 -0.44782 D139 2.70288 -0.00019 0.02647 0.01001 0.03650 2.73938 D140 1.68696 -0.00132 0.03289 -0.00239 0.03046 1.71742 D141 -1.42774 -0.00372 0.02192 0.02732 0.04918 -1.37856 D142 -2.49176 0.00133 0.03006 0.01078 0.04086 -2.45090 D143 0.67672 -0.00108 0.01909 0.04049 0.05958 0.73630 D144 3.08550 -0.00003 -0.00158 0.00837 0.00679 3.09229 D145 0.97899 -0.00019 -0.00307 0.01020 0.00713 0.98612 D146 -1.11075 0.00010 -0.00261 0.00943 0.00682 -1.10393 D147 -1.10758 0.00001 -0.00120 0.00791 0.00671 -1.10087 D148 3.06909 -0.00015 -0.00268 0.00974 0.00706 3.07614 D149 0.97935 0.00014 -0.00222 0.00897 0.00675 0.98610 D150 0.98796 0.00005 -0.00183 0.00980 0.00797 0.99593 D151 -1.11856 -0.00011 -0.00331 0.01163 0.00831 -1.11025 D152 3.07489 0.00018 -0.00285 0.01086 0.00800 3.08289 D153 -3.08796 0.00018 0.00095 -0.00650 -0.00555 -3.09351 D154 -0.99008 -0.00006 0.00318 -0.01237 -0.00919 -0.99927 D155 1.04230 0.00045 0.00237 -0.00891 -0.00654 1.03577 D156 -0.95801 0.00008 0.00114 -0.00745 -0.00632 -0.96432 D157 1.13987 -0.00016 0.00337 -0.01333 -0.00996 1.12991 D158 -3.11093 0.00035 0.00255 -0.00986 -0.00731 -3.11824 D159 1.14431 -0.00030 0.00099 -0.00760 -0.00662 1.13770 D160 -3.04100 -0.00054 0.00322 -0.01348 -0.01026 -3.05126 D161 -1.00861 -0.00003 0.00240 -0.01001 -0.00761 -1.01622 D162 0.98684 0.01057 0.02214 0.00433 0.02674 1.01358 D163 3.05102 0.00965 0.01859 0.03053 0.04892 3.09994 D164 -1.07562 0.00414 0.01747 0.01310 0.03061 -1.04501 D165 -1.09415 0.00052 0.02312 -0.01625 0.00708 -1.08706 D166 0.97003 -0.00040 0.01957 0.00996 0.02926 0.99929 D167 3.12657 -0.00592 0.01846 -0.00748 0.01095 3.13753 D168 3.06262 0.00620 0.02282 -0.00932 0.01373 3.07635 D169 -1.15639 0.00528 0.01927 0.01689 0.03591 -1.12048 D170 1.00016 -0.00023 0.01815 -0.00055 0.01760 1.01776 D171 2.57457 -0.00015 0.02498 -0.02407 0.00091 2.57548 D172 -0.56326 -0.00025 0.02413 -0.02592 -0.00180 -0.56506 D173 0.43038 -0.00002 0.02348 -0.02106 0.00242 0.43280 D174 -2.70745 -0.00013 0.02263 -0.02291 -0.00028 -2.70774 D175 -1.54307 -0.00066 0.02446 -0.02358 0.00088 -1.54219 D176 1.60228 -0.00077 0.02361 -0.02543 -0.00182 1.60046 D177 2.89135 -0.00335 0.00428 -0.01404 -0.00985 2.88150 D178 0.68486 0.00174 0.00896 -0.00817 0.00067 0.68554 D179 -1.25409 0.00015 0.00697 -0.00710 -0.00017 -1.25426 D180 -1.30426 -0.00189 0.00707 -0.01551 -0.00845 -1.31271 D181 2.77244 0.00320 0.01175 -0.00963 0.00207 2.77451 D182 0.83349 0.00162 0.00976 -0.00856 0.00123 0.83472 D183 0.83518 -0.00402 0.00483 -0.01792 -0.01304 0.82214 D184 -1.37130 0.00107 0.00951 -0.01204 -0.00252 -1.37382 D185 2.97293 -0.00052 0.00753 -0.01097 -0.00336 2.96957 D186 -1.59751 0.00195 0.01135 -0.09032 -0.07891 -1.67642 D187 0.41199 0.00085 0.01061 -0.08687 -0.07632 0.33568 D188 2.53496 0.00213 0.00942 -0.08332 -0.07395 2.46101 D189 2.59509 -0.00529 0.01329 -0.12141 -0.10807 2.48702 D190 -1.67859 -0.00639 0.01255 -0.11796 -0.10547 -1.78406 D191 0.44437 -0.00511 0.01136 -0.11440 -0.10310 0.34127 D192 0.45730 0.00070 0.01339 -0.10097 -0.08764 0.36966 D193 2.46681 -0.00040 0.01265 -0.09752 -0.08504 2.38177 D194 -1.69341 0.00088 0.01146 -0.09396 -0.08267 -1.77609 D195 -0.80903 0.00019 -0.01239 0.07372 0.06131 -0.74772 D196 -2.83677 -0.00036 -0.01131 0.06732 0.05608 -2.78070 D197 1.33195 -0.00056 -0.01222 0.06559 0.05346 1.38542 D198 1.37633 -0.00165 -0.01332 0.06636 0.05303 1.42935 D199 -0.65142 -0.00220 -0.01224 0.05996 0.04779 -0.60363 D200 -2.76588 -0.00240 -0.01315 0.05823 0.04518 -2.72070 D201 -2.97322 -0.00033 -0.01270 0.07120 0.05841 -2.91481 D202 1.28221 -0.00089 -0.01162 0.06481 0.05318 1.33539 D203 -0.83224 -0.00109 -0.01253 0.06308 0.05057 -0.78168 D204 0.02193 0.00001 0.00120 -0.00370 -0.00250 0.01942 D205 3.14073 -0.00023 -0.00008 -0.00119 -0.00127 3.13946 D206 -3.11972 0.00007 0.00107 -0.00148 -0.00041 -3.12013 D207 -0.00091 -0.00017 -0.00021 0.00103 0.00082 -0.00009 D208 0.00764 -0.00059 -0.00189 0.00572 0.00384 0.01148 D209 -3.11585 -0.00036 -0.00086 0.00373 0.00287 -3.11298 D210 3.08898 0.00051 -0.00086 0.00461 0.00377 3.09275 D211 -0.03452 0.00074 0.00017 0.00262 0.00280 -0.03172 Item Value Threshold Converged? Maximum Force 0.030890 0.002500 NO RMS Force 0.003582 0.001667 NO Maximum Displacement 0.703595 0.010000 NO RMS Displacement 0.172222 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H36N7O16P3S)] Deg. of freedom 246 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -12.683010 0.279011 -1.871638 2 15 0 0.752595 0.688942 3.788936 3 15 0 2.865326 -1.367097 3.480085 4 15 0 5.605982 -3.459211 -2.524495 5 8 0 1.325393 -0.842687 3.657316 6 8 0 -0.618548 0.590643 2.987980 7 8 0 2.884056 -1.720024 1.922955 8 8 0 4.812798 -2.061509 -2.436609 9 8 0 1.751625 1.519676 2.830236 10 8 0 2.763031 -2.827690 4.149029 11 8 0 4.863315 -4.176803 -3.757630 12 8 0 7.011076 -3.038137 -3.179725 13 8 0 -1.462550 0.314793 -1.202901 14 8 0 5.442107 0.637053 -2.735702 15 8 0 2.785441 -0.453199 -0.556428 16 8 0 0.588437 1.192289 5.161556 17 8 0 3.937089 -0.504524 4.011434 18 8 0 5.687682 -4.231426 -1.263891 19 8 0 -4.009524 0.549916 -1.580040 20 8 0 -9.216371 -1.583671 0.810375 21 7 0 -4.542393 -1.349470 -0.427709 22 7 0 -8.782795 -0.844718 -1.296104 23 7 0 2.209937 6.248274 -0.809709 24 7 0 2.791509 1.709258 -1.487139 25 7 0 1.290033 3.329133 -1.000627 26 7 0 4.336644 5.449504 -1.297162 27 7 0 4.814348 3.116186 -1.695313 28 6 0 -2.188744 0.183118 1.198964 29 6 0 -2.249678 -0.402050 -0.268404 30 6 0 -10.953026 0.375871 -1.230744 31 6 0 -0.708097 0.143357 1.609260 32 6 0 -10.186963 -0.865486 -1.701902 33 6 0 -5.938337 -1.396539 -0.857271 34 6 0 4.105657 -1.545016 1.175288 35 6 0 -6.912255 -1.118695 0.294744 36 6 0 -2.709570 1.635714 1.217041 37 6 0 -2.978250 -0.692861 2.185901 38 6 0 3.253979 0.342593 -1.640815 39 6 0 3.726724 -1.515382 -0.301994 40 6 0 4.782829 0.212092 -1.586637 41 6 0 4.939370 -1.273183 -1.223308 42 6 0 -3.688417 -0.373703 -0.833377 43 6 0 -8.409368 -1.207039 -0.028234 44 6 0 3.028252 5.205835 -1.081961 45 6 0 3.507928 2.899273 -1.441797 46 6 0 2.555145 3.878438 -1.149403 47 6 0 1.474253 2.051193 -1.210049 48 6 0 5.130594 4.414051 -1.589678 49 1 0 -13.142956 1.377882 -1.236864 50 1 0 2.003723 2.355353 3.262472 51 1 0 3.102145 -2.792313 5.062489 52 1 0 4.129506 -4.731400 -3.438415 53 1 0 7.702175 -3.678926 -2.932374 54 1 0 -2.097824 0.908125 -1.657938 55 1 0 5.564447 1.595795 -2.595561 56 1 0 -4.211619 -2.038834 0.238451 57 1 0 -8.121967 -0.356984 -1.887193 58 1 0 2.596422 7.181174 -0.767576 59 1 0 1.225003 6.094429 -0.645186 60 1 0 -1.860060 -1.426784 -0.254570 61 1 0 -10.962579 0.397901 -0.138718 62 1 0 -10.470950 1.283068 -1.608265 63 1 0 -0.311788 -0.877612 1.554076 64 1 0 -0.108061 0.799770 0.980584 65 1 0 -10.218538 -0.948426 -2.793648 66 1 0 -10.638611 -1.762695 -1.272494 67 1 0 -6.143417 -2.377274 -1.303040 68 1 0 -6.009884 -0.645256 -1.648375 69 1 0 4.601812 -0.623318 1.489215 70 1 0 4.769147 -2.396136 1.371299 71 1 0 -6.753247 -1.832493 1.109565 72 1 0 -6.709541 -0.123130 0.714982 73 1 0 -2.655049 -1.742743 2.140046 74 1 0 -2.108993 2.276445 0.565158 75 1 0 -2.661515 2.044125 2.230003 76 1 0 -3.753772 1.688340 0.884148 77 1 0 -2.800403 -0.350344 3.210654 78 1 0 -4.050721 -0.643845 1.986920 79 1 0 2.858387 -0.055141 -2.583549 80 1 0 3.240364 -2.463970 -0.551613 81 1 0 5.113174 0.783984 -0.712069 82 1 0 5.888061 -1.498010 -0.732871 83 1 0 0.716084 1.278206 -1.150160 84 1 0 6.177060 4.663094 -1.772328 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0617558 0.0198694 0.0197497 808 basis functions, 1584 primitive gaussians, 808 cartesian basis functions 200 alpha electrons 200 beta electrons nuclear repulsion energy 7555.1501715896 Hartrees. NAtoms= 84 NActive= 84 NUniq= 84 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) (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) (A) (A) (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= 9.98D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -3831.26959077 A.U. after 15 cycles Convg = 0.9298D-08 -V/T = 2.0071 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.011282088 RMS 0.001939546 Step number 17 out of a maximum of 457 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 6.05D-01 RLast= 5.00D-01 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00223 0.00230 0.00240 0.00247 0.00262 Eigenvalues --- 0.00345 0.00374 0.00423 0.00624 0.00765 Eigenvalues --- 0.00956 0.01269 0.01371 0.01441 0.01657 Eigenvalues --- 0.01825 0.01867 0.01892 0.02095 0.02156 Eigenvalues --- 0.02174 0.02195 0.02217 0.02220 0.02286 Eigenvalues --- 0.02314 0.02381 0.02388 0.02404 0.02422 Eigenvalues --- 0.02443 0.02534 0.02679 0.02765 0.02876 Eigenvalues --- 0.02888 0.02909 0.03035 0.03106 0.03599 Eigenvalues --- 0.03848 0.04054 0.04342 0.04440 0.04456 Eigenvalues --- 0.04750 0.04854 0.05009 0.05033 0.05086 Eigenvalues --- 0.05127 0.05194 0.05282 0.05303 0.05315 Eigenvalues --- 0.05350 0.05359 0.05381 0.05428 0.05451 Eigenvalues --- 0.05479 0.05496 0.05504 0.05527 0.05551 Eigenvalues --- 0.05567 0.05588 0.05600 0.05720 0.05752 Eigenvalues --- 0.05768 0.05832 0.06002 0.06319 0.06338 Eigenvalues --- 0.06908 0.07070 0.07540 0.08222 0.08817 Eigenvalues --- 0.09033 0.09833 0.09922 0.10013 0.10352 Eigenvalues --- 0.10859 0.11628 0.11739 0.12959 0.12971 Eigenvalues --- 0.13223 0.13363 0.13519 0.13781 0.13842 Eigenvalues --- 0.14009 0.14127 0.14235 0.14315 0.14641 Eigenvalues --- 0.15006 0.15142 0.15505 0.15689 0.15738 Eigenvalues --- 0.15766 0.15968 0.15989 0.15995 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16002 Eigenvalues --- 0.16002 0.16006 0.16021 0.16033 0.16071 Eigenvalues --- 0.16100 0.16140 0.16511 0.16614 0.17391 Eigenvalues --- 0.17455 0.17923 0.18644 0.20311 0.20404 Eigenvalues --- 0.21461 0.21583 0.21647 0.21678 0.21763 Eigenvalues --- 0.21880 0.21962 0.22008 0.22050 0.22063 Eigenvalues --- 0.22090 0.22129 0.22691 0.23095 0.23489 Eigenvalues --- 0.23765 0.24168 0.24338 0.24839 0.24887 Eigenvalues --- 0.24930 0.24986 0.25000 0.25007 0.25047 Eigenvalues --- 0.25062 0.25107 0.25327 0.25567 0.25938 Eigenvalues --- 0.26002 0.26214 0.26585 0.26758 0.27096 Eigenvalues --- 0.27271 0.27371 0.28039 0.28480 0.29750 Eigenvalues --- 0.33863 0.33955 0.34056 0.34123 0.34148 Eigenvalues --- 0.34200 0.34252 0.34267 0.34283 0.34297 Eigenvalues --- 0.34316 0.34343 0.34430 0.34465 0.34487 Eigenvalues --- 0.34529 0.34557 0.34573 0.34635 0.34673 Eigenvalues --- 0.34847 0.35145 0.36096 0.36357 0.38011 Eigenvalues --- 0.38583 0.39333 0.39793 0.39921 0.40318 Eigenvalues --- 0.41631 0.43214 0.43964 0.44173 0.45139 Eigenvalues --- 0.47853 0.48443 0.49411 0.50160 0.50557 Eigenvalues --- 0.50785 0.51189 0.51355 0.52057 0.52963 Eigenvalues --- 0.53346 0.55523 0.55623 0.56615 0.58427 Eigenvalues --- 0.61087 0.61126 0.61883 0.64107 0.64546 Eigenvalues --- 0.65206 0.69596 0.70669 0.76563 0.76795 Eigenvalues --- 0.77046 0.79694 0.89519 0.93017 0.93466 Eigenvalues --- 0.93635 0.95495 0.97662 0.98352 0.99156 Eigenvalues --- 0.99389 1.00442 1.00769 1.01253 1.02209 Eigenvalues --- 1.089271000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.810 < 0.840 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.08418 -0.08418 Cosine: 0.999 > 0.970 Length: 1.001 GDIIS step was calculated using 2 of the last 17 vectors. Maximum step size ( 0.500) exceeded in Quadratic search. -- Step size scaled by 0.699 Iteration 1 RMS(Cart)= 0.32169543 RMS(Int)= 0.00428672 Iteration 2 RMS(Cart)= 0.02055338 RMS(Int)= 0.00010980 Iteration 3 RMS(Cart)= 0.00007631 RMS(Int)= 0.00010894 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00010894 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.49112 -0.00012 0.00006 -0.00039 -0.00033 3.49080 R2 2.55078 -0.00014 -0.00001 -0.00041 -0.00041 2.55037 R3 3.10013 -0.00373 -0.00005 -0.00528 -0.00532 3.09481 R4 3.00652 -0.00014 -0.00009 -0.00067 -0.00076 3.00577 R5 3.05136 0.00032 -0.00018 -0.00197 -0.00215 3.04921 R6 2.78014 -0.00103 0.00005 -0.00064 -0.00059 2.77955 R7 3.09235 -0.00649 -0.00012 -0.00705 -0.00716 3.08519 R8 3.01739 0.00169 0.00012 -0.00022 -0.00010 3.01729 R9 3.04198 0.00168 -0.00006 -0.00046 -0.00052 3.04146 R10 2.78697 0.00043 0.00007 0.00049 0.00055 2.78752 R11 3.04148 -0.00231 0.00005 -0.00339 -0.00334 3.03814 R12 3.03953 0.00154 -0.00004 -0.00078 -0.00082 3.03872 R13 3.03589 0.00140 -0.00002 -0.00038 -0.00041 3.03548 R14 2.79789 0.00129 0.00005 0.00127 0.00131 2.79920 R15 2.74431 -0.00133 -0.00018 -0.00279 -0.00297 2.74134 R16 2.72667 0.00099 0.00012 0.00016 0.00029 2.72696 R17 2.74471 -0.00465 -0.00020 -0.00860 -0.00879 2.73592 R18 1.84065 -0.00206 0.00011 -0.00206 -0.00195 1.83871 R19 1.84252 -0.00228 0.00013 -0.00219 -0.00206 1.84046 R20 1.83989 -0.00201 0.00011 -0.00198 -0.00187 1.83802 R21 1.84131 -0.00248 0.00012 -0.00242 -0.00230 1.83901 R22 2.67696 -0.00118 0.00073 0.00138 0.00211 2.67907 R23 1.85412 -0.00081 -0.00023 -0.00236 -0.00259 1.85154 R24 2.62909 -0.00027 -0.00014 0.00037 0.00023 2.62932 R25 1.84555 0.00603 0.00022 0.00864 0.00886 1.85441 R26 2.69159 -0.00060 -0.00022 -0.00138 -0.00166 2.68993 R27 2.72474 0.00036 -0.00009 -0.00168 -0.00180 2.72294 R28 2.32497 0.00189 -0.00006 0.00162 0.00156 2.32653 R29 2.31163 0.00063 -0.00003 0.00049 0.00047 2.31210 R30 2.76146 -0.00074 0.00022 -0.00096 -0.00074 2.76072 R31 2.56750 -0.00228 0.00019 -0.00137 -0.00118 2.56632 R32 1.91637 -0.00336 0.00008 -0.00315 -0.00308 1.91330 R33 2.76236 -0.00191 0.00025 -0.00255 -0.00231 2.76005 R34 2.58984 -0.00053 0.00010 -0.00021 -0.00011 2.58972 R35 1.91224 -0.00148 0.00009 -0.00166 -0.00157 1.91066 R36 2.55668 -0.00249 0.00005 -0.00261 -0.00256 2.55412 R37 1.90988 -0.00206 0.00007 -0.00244 -0.00237 1.90751 R38 1.90931 -0.00212 0.00006 -0.00255 -0.00249 1.90682 R39 2.74190 0.00480 0.00019 0.00753 0.00772 2.74962 R40 2.62628 -0.00111 0.00017 -0.00158 -0.00138 2.62490 R41 2.62452 0.00044 0.00009 0.00036 0.00055 2.62506 R42 2.62147 -0.00395 0.00009 -0.00482 -0.00482 2.61665 R43 2.47181 0.00093 -0.00002 0.00121 0.00122 2.47303 R44 2.54768 -0.00057 -0.00006 -0.00112 -0.00120 2.54648 R45 2.52693 -0.00091 -0.00007 -0.00087 -0.00095 2.52597 R46 2.54802 -0.00094 -0.00002 -0.00216 -0.00216 2.54586 R47 2.53225 -0.00055 -0.00001 -0.00128 -0.00129 2.53096 R48 2.98750 -0.00477 0.00013 -0.01443 -0.01430 2.97320 R49 2.90443 0.00153 0.00022 0.00908 0.00930 2.91372 R50 2.91632 -0.00234 0.00001 -0.00769 -0.00768 2.90864 R51 2.90594 0.00209 -0.00043 0.00185 0.00143 2.90737 R52 2.92143 0.00164 -0.00009 -0.00126 -0.00135 2.92008 R53 2.07188 0.00155 -0.00035 0.00240 0.00205 2.07393 R54 2.89678 0.00026 -0.00006 0.00073 0.00067 2.89745 R55 2.06413 -0.00017 -0.00003 -0.00035 -0.00038 2.06375 R56 2.06830 -0.00001 0.00000 0.00005 0.00005 2.06835 R57 2.07223 -0.00048 0.00003 -0.00075 -0.00071 2.07152 R58 2.05812 0.00134 -0.00012 0.00225 0.00213 2.06025 R59 2.06991 -0.00024 0.00000 -0.00034 -0.00034 2.06957 R60 2.06436 0.00002 0.00001 0.00001 0.00001 2.06437 R61 2.89865 0.00082 -0.00009 0.00230 0.00222 2.90087 R62 2.07234 -0.00016 -0.00002 -0.00027 -0.00029 2.07204 R63 2.06611 -0.00050 -0.00003 -0.00143 -0.00146 2.06465 R64 2.88258 -0.00143 0.00001 -0.00503 -0.00502 2.87756 R65 2.06512 0.00061 -0.00003 0.00153 0.00150 2.06662 R66 2.07272 -0.00074 0.00001 -0.00164 -0.00163 2.07109 R67 2.89903 -0.00110 0.00013 -0.00189 -0.00176 2.89727 R68 2.06899 -0.00004 0.00002 0.00004 0.00006 2.06906 R69 2.07771 -0.00057 -0.00001 -0.00141 -0.00142 2.07628 R70 2.06679 0.00067 -0.00002 0.00155 0.00153 2.06832 R71 2.06595 0.00046 -0.00006 -0.00032 -0.00039 2.06556 R72 2.07349 -0.00170 -0.00004 -0.00252 -0.00256 2.07093 R73 2.07768 0.00009 -0.00002 -0.00014 -0.00016 2.07752 R74 2.06929 -0.00204 -0.00004 -0.00327 -0.00331 2.06598 R75 2.06335 0.00061 -0.00004 0.00217 0.00213 2.06548 R76 2.90142 0.00336 -0.00008 0.00746 0.00741 2.90883 R77 2.07305 0.00036 0.00008 0.00126 0.00134 2.07439 R78 2.91410 -0.00003 0.00047 0.00005 0.00055 2.91465 R79 2.06895 0.00017 0.00002 0.00074 0.00076 2.06971 R80 2.90462 -0.00474 0.00030 -0.00813 -0.00781 2.89681 R81 2.07100 0.00280 0.00014 0.00641 0.00655 2.07755 R82 2.06239 0.00063 -0.00003 0.00160 0.00157 2.06396 R83 2.66603 -0.00013 0.00000 -0.00048 -0.00048 2.66555 R84 2.64025 0.00096 0.00001 0.00130 0.00124 2.64149 R85 2.04921 -0.00049 0.00013 -0.00127 -0.00114 2.04807 R86 2.06186 -0.00224 0.00007 -0.00369 -0.00362 2.05824 A1 1.68430 -0.00013 0.00007 -0.00043 -0.00036 1.68394 A2 1.77505 -0.00260 -0.00001 -0.01028 -0.01029 1.76476 A3 1.78920 -0.00228 -0.00001 -0.01208 -0.01212 1.77708 A4 2.01888 0.00133 -0.00021 0.00284 0.00262 2.02151 A5 1.84014 -0.00003 -0.00045 0.00364 0.00310 1.84324 A6 1.97652 0.00384 0.00052 0.01486 0.01536 1.99187 A7 2.03417 -0.00099 0.00010 -0.00183 -0.00180 2.03236 A8 1.75940 -0.00294 0.00060 -0.00736 -0.00680 1.75261 A9 1.75785 0.00211 -0.00019 0.00601 0.00583 1.76368 A10 2.04589 -0.00221 -0.00010 -0.01094 -0.01109 2.03481 A11 1.77772 -0.00029 -0.00038 0.00295 0.00256 1.78028 A12 2.06247 0.00141 0.00009 0.00018 0.00018 2.06265 A13 2.01213 0.00180 -0.00002 0.00975 0.00973 2.02186 A14 1.77394 0.00082 0.00002 0.00329 0.00331 1.77725 A15 1.79844 -0.00097 -0.00018 -0.00413 -0.00431 1.79414 A16 2.01932 -0.00072 0.00019 -0.00317 -0.00298 2.01634 A17 1.78041 0.00048 -0.00006 0.00272 0.00266 1.78307 A18 2.03258 -0.00007 -0.00006 0.00023 0.00018 2.03275 A19 2.02161 0.00051 0.00004 0.00138 0.00141 2.02303 A20 2.26069 -0.00493 0.00207 0.00097 0.00304 2.26373 A21 2.15331 -0.01096 -0.00093 -0.02132 -0.02225 2.13106 A22 2.08110 0.00322 0.00020 0.00548 0.00568 2.08677 A23 2.06464 -0.00185 0.00102 0.00176 0.00278 2.06741 A24 1.91565 0.00079 0.00004 0.00704 0.00708 1.92273 A25 1.91166 0.00099 0.00010 0.00767 0.00777 1.91943 A26 1.92919 0.00023 0.00012 0.00355 0.00367 1.93286 A27 1.92244 0.00014 0.00005 0.00263 0.00268 1.92511 A28 1.82574 -0.00029 0.00001 -0.00421 -0.00419 1.82154 A29 1.81389 0.00020 -0.00039 0.00144 0.00106 1.81495 A30 1.90836 -0.00055 -0.00043 -0.00292 -0.00392 1.90444 A31 2.13624 0.00095 -0.00007 0.00517 0.00508 2.14132 A32 2.07463 -0.00065 0.00006 -0.00288 -0.00283 2.07180 A33 2.07068 -0.00026 0.00000 -0.00166 -0.00168 2.06900 A34 2.11158 0.00120 0.00005 0.00589 0.00592 2.11749 A35 2.06236 -0.00073 0.00014 -0.00241 -0.00230 2.06006 A36 2.08275 -0.00046 0.00008 -0.00119 -0.00114 2.08161 A37 2.08094 0.00012 -0.00006 0.00041 0.00033 2.08128 A38 2.10026 -0.00010 0.00005 -0.00038 -0.00034 2.09992 A39 2.10197 -0.00001 0.00002 0.00001 0.00002 2.10199 A40 2.27270 0.00494 -0.00008 0.01196 0.01155 2.28426 A41 2.15957 -0.00313 0.00025 -0.00476 -0.00491 2.15466 A42 1.84585 -0.00172 -0.00000 -0.00352 -0.00355 1.84231 A43 1.81446 -0.00067 0.00001 -0.00273 -0.00263 1.81182 A44 2.06143 -0.00025 -0.00002 -0.00057 -0.00062 2.06081 A45 1.94943 0.00297 -0.00001 0.00768 0.00770 1.95714 A46 1.84973 -0.00412 -0.00057 -0.00907 -0.00965 1.84009 A47 1.92438 0.00209 0.00078 0.00115 0.00189 1.92628 A48 1.94450 0.00104 -0.00045 -0.00101 -0.00143 1.94307 A49 1.92447 -0.00072 -0.00021 -0.00377 -0.00400 1.92047 A50 1.88445 0.00355 0.00053 0.01652 0.01706 1.90151 A51 1.93413 -0.00191 -0.00010 -0.00375 -0.00385 1.93028 A52 1.98622 -0.01128 0.00022 -0.03139 -0.03127 1.95495 A53 1.84082 0.00276 -0.00008 0.01002 0.01018 1.85100 A54 1.85858 0.00343 -0.00118 0.01415 0.01288 1.87146 A55 1.94796 0.00958 0.00089 0.02616 0.02717 1.97514 A56 1.89710 -0.00050 -0.00006 -0.00246 -0.00249 1.89461 A57 1.93100 -0.00435 0.00015 -0.01742 -0.01729 1.91372 A58 1.89536 0.00035 -0.00007 0.00138 0.00131 1.89666 A59 1.91739 -0.00002 0.00002 -0.00000 0.00002 1.91741 A60 1.91373 -0.00032 -0.00004 -0.00186 -0.00189 1.91184 A61 1.90497 -0.00027 0.00003 -0.00106 -0.00103 1.90394 A62 1.92313 0.00024 0.00003 0.00192 0.00194 1.92508 A63 1.90920 0.00002 0.00003 -0.00036 -0.00033 1.90887 A64 1.88061 0.00766 0.00137 0.02079 0.02211 1.90271 A65 1.88836 -0.00136 -0.00004 -0.00211 -0.00227 1.88609 A66 1.90542 -0.00418 -0.00100 -0.01172 -0.01274 1.89268 A67 1.93780 -0.00067 0.00034 0.00024 0.00052 1.93832 A68 1.94021 -0.00165 -0.00050 -0.00012 -0.00057 1.93964 A69 1.91027 0.00020 -0.00015 -0.00701 -0.00719 1.90308 A70 1.96408 -0.00029 0.00008 -0.00101 -0.00093 1.96315 A71 1.88122 0.00033 -0.00004 0.00367 0.00363 1.88485 A72 1.87517 0.00021 -0.00008 0.00096 0.00088 1.87605 A73 1.93185 -0.00009 -0.00003 -0.00147 -0.00150 1.93035 A74 1.91523 -0.00000 0.00008 -0.00010 -0.00002 1.91522 A75 1.89408 -0.00014 -0.00001 -0.00200 -0.00202 1.89206 A76 1.96051 -0.00023 -0.00005 -0.00045 -0.00050 1.96001 A77 1.90386 0.00008 -0.00004 0.00009 0.00006 1.90392 A78 1.82666 0.00073 0.00004 0.00663 0.00667 1.83333 A79 1.92681 0.00011 0.00005 -0.00054 -0.00049 1.92632 A80 1.95779 -0.00059 0.00007 -0.00375 -0.00368 1.95411 A81 1.88406 -0.00006 -0.00008 -0.00169 -0.00178 1.88228 A82 1.86907 0.00209 0.00073 0.01272 0.01346 1.88252 A83 1.91541 -0.00170 0.00045 -0.00359 -0.00318 1.91222 A84 1.90225 0.00094 -0.00069 0.00456 0.00395 1.90620 A85 1.95477 0.00100 0.00025 0.00144 0.00164 1.95641 A86 1.91603 -0.00337 -0.00068 -0.01788 -0.01856 1.89747 A87 1.90551 0.00104 -0.00007 0.00292 0.00282 1.90833 A88 2.03876 -0.00150 -0.00030 -0.00591 -0.00622 2.03254 A89 1.92691 0.00024 0.00013 0.00125 0.00138 1.92829 A90 1.91135 0.00035 0.00005 -0.00002 0.00002 1.91137 A91 1.83472 0.00063 -0.00007 0.00312 0.00305 1.83777 A92 1.88866 0.00036 0.00018 -0.00116 -0.00099 1.88767 A93 1.85366 0.00006 0.00004 0.00367 0.00371 1.85737 A94 1.93812 -0.00054 -0.00002 -0.00455 -0.00457 1.93355 A95 1.92586 -0.00064 -0.00032 -0.00255 -0.00288 1.92298 A96 1.94203 0.00041 0.00077 0.00233 0.00310 1.94513 A97 1.88522 0.00054 -0.00005 0.00426 0.00420 1.88942 A98 1.88983 -0.00021 -0.00022 -0.00411 -0.00433 1.88550 A99 1.88076 0.00048 -0.00018 0.00493 0.00476 1.88552 A100 1.94579 -0.00015 -0.00045 -0.00138 -0.00183 1.94396 A101 1.91670 -0.00030 -0.00011 -0.00390 -0.00400 1.91270 A102 1.94095 0.00222 0.00000 0.00952 0.00953 1.95047 A103 1.86500 0.00040 0.00015 0.00414 0.00429 1.86928 A104 1.90076 -0.00076 -0.00030 -0.00292 -0.00321 1.89754 A105 1.89234 -0.00153 0.00074 -0.00584 -0.00510 1.88724 A106 1.91854 -0.00499 -0.00002 -0.02710 -0.02690 1.89163 A107 1.82679 -0.00081 0.00028 -0.00468 -0.00440 1.82239 A108 1.91036 0.00201 0.00018 0.01478 0.01488 1.92524 A109 1.97545 0.00844 -0.00014 0.03419 0.03416 2.00962 A110 1.89397 -0.00164 0.00009 -0.00167 -0.00157 1.89240 A111 1.93755 -0.00313 -0.00038 -0.01605 -0.01643 1.92112 A112 1.92557 0.00163 0.00115 0.00814 0.00928 1.93485 A113 1.86736 0.00017 0.00040 -0.00306 -0.00281 1.86455 A114 1.88392 -0.00017 -0.00041 0.01097 0.01059 1.89450 A115 1.96742 -0.00184 0.00004 -0.01204 -0.01189 1.95554 A116 1.89054 0.00032 -0.00068 0.00382 0.00295 1.89349 A117 1.92751 -0.00004 -0.00048 -0.00686 -0.00737 1.92014 A118 2.00067 0.00246 -0.00025 0.01457 0.01391 2.01458 A119 2.02877 -0.00373 -0.00046 -0.03512 -0.03535 1.99341 A120 1.93570 0.00138 0.00042 0.01887 0.01896 1.95467 A121 1.76388 0.00016 0.00013 -0.00643 -0.00648 1.75740 A122 1.85871 -0.00008 0.00027 0.00747 0.00757 1.86629 A123 1.85972 -0.00024 -0.00008 0.00067 0.00069 1.86041 A124 1.92337 0.00005 0.00009 -0.00260 -0.00248 1.92088 A125 1.89456 0.00049 -0.00014 0.00535 0.00523 1.89979 A126 1.91700 0.00025 -0.00022 0.00067 0.00041 1.91741 A127 1.78535 0.00047 0.00054 0.00705 0.00741 1.79275 A128 1.96355 -0.00024 -0.00011 0.00239 0.00235 1.96590 A129 1.97558 -0.00098 -0.00012 -0.01243 -0.01246 1.96311 A130 2.16073 -0.00433 0.00011 -0.00498 -0.00568 2.15505 A131 2.06968 0.00012 -0.00065 0.00193 0.00047 2.07015 A132 2.05180 0.00435 0.00051 0.00617 0.00587 2.05767 A133 2.13633 -0.00024 -0.00001 -0.00078 -0.00080 2.13553 A134 2.11438 0.00059 0.00012 0.00114 0.00126 2.11564 A135 2.03248 -0.00035 -0.00012 -0.00035 -0.00047 2.03201 A136 2.07129 0.00013 -0.00006 0.00056 0.00051 2.07179 A137 2.13145 -0.00024 0.00003 -0.00071 -0.00068 2.13077 A138 2.08045 0.00011 0.00002 0.00015 0.00017 2.08062 A139 2.25374 0.00286 0.00007 0.00812 0.00810 2.26184 A140 1.82904 0.00063 -0.00005 0.00118 0.00114 1.83018 A141 2.19856 -0.00344 -0.00002 -0.00825 -0.00834 2.19022 A142 2.30942 -0.00214 -0.00003 -0.00573 -0.00576 2.30366 A143 1.94642 0.00071 0.00004 0.00172 0.00171 1.94813 A144 2.02719 0.00143 -0.00001 0.00395 0.00398 2.03116 A145 1.98894 0.00106 -0.00000 0.00352 0.00339 1.99233 A146 2.09283 0.00160 0.00011 0.00800 0.00766 2.10050 A147 2.20077 -0.00260 -0.00004 -0.00996 -0.01044 2.19032 A148 2.24864 -0.00080 0.00004 -0.00267 -0.00264 2.24600 A149 2.01455 0.00068 0.00001 0.00264 0.00265 2.01721 A150 2.01998 0.00013 -0.00005 0.00004 -0.00001 2.01997 D1 3.05257 -0.00018 0.00001 -0.00850 -0.00849 3.04408 D2 0.97031 -0.00005 0.00001 -0.00804 -0.00803 0.96227 D3 -1.12842 0.00013 -0.00002 -0.00644 -0.00646 -1.13487 D4 2.50557 -0.00409 0.00152 -0.00331 -0.00175 2.50382 D5 0.60447 -0.00259 0.00200 -0.00048 0.00148 0.60595 D6 -1.62831 -0.00041 0.00203 0.00947 0.01150 -1.61680 D7 -0.98251 0.00134 -0.00025 0.00331 0.00305 -0.97946 D8 0.87909 -0.00204 -0.00040 -0.01224 -0.01269 0.86640 D9 3.12275 -0.00066 -0.00027 -0.00148 -0.00169 3.12106 D10 -2.39278 0.00004 -0.00080 -0.02821 -0.02903 -2.42181 D11 2.03914 0.00366 -0.00065 -0.01396 -0.01461 2.02452 D12 -0.16972 -0.00071 -0.00103 -0.03537 -0.03637 -0.20609 D13 -1.79625 -0.00143 0.00172 0.02927 0.03092 -1.76532 D14 2.66450 -0.00093 0.00201 0.02650 0.02850 2.69300 D15 0.46731 -0.00351 0.00225 0.01604 0.01836 0.48567 D16 2.57329 -0.00399 0.00072 -0.02100 -0.02027 2.55302 D17 -1.90341 -0.00262 0.00058 -0.01588 -0.01531 -1.91872 D18 0.32033 0.00046 0.00030 -0.00044 -0.00014 0.32019 D19 -1.73573 -0.00049 0.00094 0.01651 0.01744 -1.71829 D20 2.73974 0.00212 0.00045 0.02195 0.02241 2.76216 D21 0.48394 -0.00064 0.00065 0.01300 0.01365 0.49759 D22 2.85478 0.00042 0.00193 0.03396 0.03589 2.89067 D23 -1.58858 0.00090 0.00182 0.03668 0.03849 -1.55008 D24 0.63553 0.00033 0.00186 0.03314 0.03501 0.67054 D25 -1.60849 -0.00000 0.00035 0.01204 0.01239 -1.59610 D26 2.82073 0.00066 0.00054 0.01473 0.01527 2.83600 D27 0.60212 -0.00034 0.00058 0.01066 0.01124 0.61336 D28 2.70566 -0.00048 0.00022 -0.00133 -0.00111 2.70455 D29 -1.74266 0.00026 0.00018 0.00181 0.00198 -1.74068 D30 0.48300 0.00087 0.00009 0.00510 0.00519 0.48819 D31 3.13825 0.00207 0.00119 0.02158 0.02284 -3.12210 D32 1.04177 -0.00070 0.00006 0.01072 0.01081 1.05257 D33 -1.03583 0.00223 0.00084 0.02703 0.02779 -1.00804 D34 -2.82917 -0.00372 -0.00242 -0.06608 -0.06848 -2.89765 D35 -0.70361 -0.00223 -0.00143 -0.05863 -0.06005 -0.76367 D36 1.38230 -0.00140 -0.00166 -0.05445 -0.05613 1.32617 D37 -1.71664 0.00101 0.00315 0.05325 0.05632 -1.66032 D38 2.62452 0.00017 0.00254 0.04344 0.04607 2.67059 D39 0.45613 0.00091 0.00293 0.05495 0.05788 0.51401 D40 -1.71794 -0.00412 -0.00521 -0.05519 -0.06041 -1.77835 D41 0.42299 0.00291 -0.00402 -0.03461 -0.03870 0.38429 D42 2.47554 0.00086 -0.00445 -0.04310 -0.04747 2.42807 D43 1.50960 0.00049 -0.00548 -0.03495 -0.04017 1.46944 D44 -2.72329 -0.00022 -0.00586 -0.05926 -0.06513 -2.78842 D45 -0.59584 -0.00222 -0.00597 -0.06949 -0.07569 -0.67153 D46 -2.62289 -0.00669 -0.00300 -0.05651 -0.05963 -2.68252 D47 -0.49615 0.00022 -0.00301 -0.03303 -0.03597 -0.53212 D48 1.58165 -0.00289 -0.00321 -0.04707 -0.05033 1.53132 D49 2.24362 -0.00100 0.00566 0.02411 0.02966 2.27328 D50 0.09767 0.00016 0.00469 0.03591 0.04045 0.13812 D51 -1.97690 0.00021 0.00525 0.03984 0.04507 -1.93183 D52 -1.95076 -0.00002 0.00003 -0.00944 -0.00940 -1.96016 D53 2.19025 -0.00005 0.00002 -0.00851 -0.00848 2.18177 D54 0.17767 -0.00039 0.00011 -0.00997 -0.00985 0.16781 D55 1.12874 0.00051 -0.00004 0.00248 0.00243 1.13117 D56 -1.01344 0.00047 -0.00005 0.00341 0.00336 -1.01008 D57 -3.02602 0.00014 0.00004 0.00194 0.00198 -3.02404 D58 0.00907 -0.00202 -0.00023 -0.04664 -0.04678 -0.03770 D59 3.10246 0.00155 -0.00141 0.03030 0.02879 3.13126 D60 -3.07056 -0.00253 -0.00016 -0.05848 -0.05855 -3.12912 D61 0.02283 0.00104 -0.00134 0.01845 0.01702 0.03985 D62 1.40412 -0.00001 0.00129 0.02375 0.02504 1.42917 D63 -2.74405 -0.00008 0.00127 0.02380 0.02507 -2.71897 D64 -0.70596 0.00003 0.00120 0.02385 0.02504 -0.68091 D65 -1.49051 0.00001 0.00012 0.01347 0.01359 -1.47692 D66 0.64450 -0.00006 0.00011 0.01352 0.01362 0.65812 D67 2.68259 0.00005 0.00003 0.01356 0.01359 2.69618 D68 0.02277 0.00085 -0.00155 0.01560 0.01405 0.03682 D69 -3.11990 0.00084 -0.00139 0.02206 0.02067 -3.09923 D70 2.91457 0.00079 -0.00036 0.02585 0.02549 2.94007 D71 -0.22810 0.00078 -0.00020 0.03231 0.03211 -0.19598 D72 -0.00722 0.00016 0.00000 0.00391 0.00390 -0.00331 D73 3.13640 0.00021 0.00012 0.00575 0.00588 -3.14090 D74 3.14060 -0.00009 -0.00045 -0.00253 -0.00299 3.13761 D75 0.00104 -0.00004 -0.00033 -0.00069 -0.00101 0.00002 D76 2.16702 0.00077 0.00100 -0.04877 -0.04795 2.11907 D77 0.13143 -0.00017 0.00074 -0.04621 -0.04519 0.08625 D78 -2.02752 -0.00074 0.00126 -0.04784 -0.04657 -2.07409 D79 -0.85072 -0.00023 -0.00078 -0.09340 -0.09444 -0.94516 D80 -2.88630 -0.00117 -0.00103 -0.09084 -0.09167 -2.97797 D81 1.23793 -0.00174 -0.00052 -0.09247 -0.09305 1.14487 D82 0.16102 -0.00071 -0.00179 -0.04302 -0.04508 0.11594 D83 -3.04352 -0.00020 -0.00180 -0.02542 -0.02746 -3.07098 D84 -3.08753 -0.00002 -0.00024 -0.00477 -0.00512 -3.09265 D85 -0.00888 0.00050 -0.00025 0.01283 0.01251 0.00362 D86 3.04716 0.00088 0.00160 0.02885 0.03017 3.07733 D87 -0.05812 -0.00045 0.00013 -0.01453 -0.01480 -0.07293 D88 0.00375 -0.00037 0.00021 -0.00755 -0.00731 -0.00356 D89 -3.10154 -0.00170 -0.00127 -0.05093 -0.05228 3.12937 D90 3.11161 0.00019 -0.00003 0.00622 0.00612 3.11773 D91 -0.00919 0.00026 -0.00010 0.01007 0.00991 0.00072 D92 0.00321 0.00007 -0.00007 -0.00138 -0.00143 0.00178 D93 3.10585 0.00161 0.00153 0.04562 0.04670 -3.13063 D94 -3.12039 -0.00006 -0.00008 -0.00081 -0.00086 -3.12125 D95 0.01924 -0.00011 -0.00020 -0.00260 -0.00278 0.01645 D96 -0.01110 -0.00001 0.00019 -0.00173 -0.00155 -0.01265 D97 3.12386 0.00007 0.00015 0.00015 0.00030 3.12417 D98 3.10497 0.00033 -0.00020 0.01184 0.01163 3.11660 D99 0.03859 -0.00048 -0.00019 -0.00967 -0.00978 0.02882 D100 -0.01683 0.00022 0.00001 0.00735 0.00736 -0.00947 D101 3.13141 0.00014 0.00004 0.00545 0.00549 3.13691 D102 -1.02417 0.00391 0.00011 0.04003 0.04001 -0.98416 D103 -3.10513 0.00127 -0.00058 0.03000 0.02953 -3.07560 D104 1.04359 0.00084 -0.00129 0.03656 0.03530 1.07890 D105 1.05842 0.00176 -0.00005 0.03084 0.03066 1.08908 D106 -1.02254 -0.00088 -0.00074 0.02082 0.02018 -1.00236 D107 3.12618 -0.00130 -0.00145 0.02737 0.02595 -3.13105 D108 -3.06963 0.00154 0.00006 0.02615 0.02607 -3.04356 D109 1.13259 -0.00110 -0.00063 0.01612 0.01559 1.14818 D110 -1.00187 -0.00152 -0.00134 0.02267 0.02136 -0.98051 D111 -3.07637 -0.00223 0.00157 0.00701 0.00859 -3.06778 D112 -1.01139 0.00040 0.00252 0.01725 0.01982 -0.99157 D113 1.11965 -0.00096 0.00222 0.00837 0.01061 1.13026 D114 1.12428 -0.00193 0.00109 0.01296 0.01402 1.13830 D115 -3.09392 0.00070 0.00204 0.02320 0.02525 -3.06867 D116 -0.96288 -0.00066 0.00174 0.01432 0.01604 -0.94685 D117 -0.99106 -0.00139 0.00101 0.00944 0.01042 -0.98064 D118 1.07392 0.00124 0.00195 0.01969 0.02165 1.09557 D119 -3.07822 -0.00012 0.00166 0.01081 0.01244 -3.06578 D120 -1.04484 0.00220 0.00108 0.06670 0.06778 -0.97706 D121 -3.13473 0.00229 0.00137 0.06597 0.06735 -3.06738 D122 1.06164 0.00184 0.00130 0.05996 0.06127 1.12291 D123 0.99174 -0.00201 0.00072 0.05404 0.05476 1.04650 D124 -1.09814 -0.00192 0.00101 0.05331 0.05432 -1.04382 D125 3.09822 -0.00237 0.00094 0.04730 0.04825 -3.13672 D126 3.07720 0.00073 0.00118 0.06980 0.07096 -3.13502 D127 0.98731 0.00082 0.00147 0.06907 0.07053 1.05784 D128 -1.09951 0.00037 0.00140 0.06306 0.06445 -1.03506 D129 0.93482 -0.00160 0.00004 -0.05218 -0.05213 0.88269 D130 2.99843 -0.00138 -0.00012 -0.05040 -0.05051 2.94793 D131 -1.19015 -0.00207 0.00073 -0.05417 -0.05343 -1.24357 D132 -1.08947 0.00069 0.00067 -0.05049 -0.04983 -1.13929 D133 0.97415 0.00091 0.00051 -0.04871 -0.04820 0.92595 D134 3.06875 0.00021 0.00136 -0.05248 -0.05112 3.01763 D135 3.08440 0.00047 0.00065 -0.05410 -0.05346 3.03094 D136 -1.13517 0.00068 0.00049 -0.05232 -0.05183 -1.18700 D137 0.95943 -0.00001 0.00134 -0.05609 -0.05475 0.90468 D138 -0.44782 0.00402 0.00105 0.07457 0.07555 -0.37228 D139 2.73938 0.00078 0.00215 0.00197 0.00393 2.74331 D140 1.71742 -0.00228 0.00179 0.05829 0.06028 1.77770 D141 -1.37856 -0.00552 0.00289 -0.01431 -0.01134 -1.38990 D142 -2.45090 0.00059 0.00240 0.06091 0.06337 -2.38753 D143 0.73630 -0.00265 0.00351 -0.01169 -0.00825 0.72806 D144 3.09229 -0.00002 0.00040 -0.00703 -0.00663 3.08566 D145 0.98612 -0.00018 0.00042 -0.01001 -0.00959 0.97653 D146 -1.10393 0.00005 0.00040 -0.00653 -0.00613 -1.11006 D147 -1.10087 0.00001 0.00040 -0.00684 -0.00644 -1.10731 D148 3.07614 -0.00015 0.00042 -0.00981 -0.00940 3.06675 D149 0.98610 0.00008 0.00040 -0.00634 -0.00594 0.98015 D150 0.99593 0.00001 0.00047 -0.00676 -0.00630 0.98963 D151 -1.11025 -0.00014 0.00049 -0.00974 -0.00925 -1.11950 D152 3.08289 0.00008 0.00047 -0.00627 -0.00580 3.07709 D153 -3.09351 0.00000 -0.00033 -0.00691 -0.00723 -3.10074 D154 -0.99927 -0.00005 -0.00054 -0.00602 -0.00656 -1.00583 D155 1.03577 0.00037 -0.00038 -0.00084 -0.00123 1.03454 D156 -0.96432 0.00002 -0.00037 -0.00749 -0.00786 -0.97218 D157 1.12991 -0.00004 -0.00059 -0.00660 -0.00718 1.12272 D158 -3.11824 0.00038 -0.00043 -0.00142 -0.00186 -3.12009 D159 1.13770 -0.00038 -0.00039 -0.01252 -0.01290 1.12480 D160 -3.05126 -0.00043 -0.00060 -0.01163 -0.01223 -3.06348 D161 -1.01622 -0.00001 -0.00045 -0.00645 -0.00690 -1.02311 D162 1.01358 -0.00039 0.00157 -0.04086 -0.03915 0.97443 D163 3.09994 -0.00027 0.00288 -0.04710 -0.04425 3.05569 D164 -1.04501 -0.00131 0.00180 -0.06105 -0.05924 -1.10425 D165 -1.08706 -0.00025 0.00042 -0.04555 -0.04504 -1.13210 D166 0.99929 -0.00013 0.00172 -0.05179 -0.05013 0.94916 D167 3.13753 -0.00117 0.00064 -0.06574 -0.06513 3.07240 D168 3.07635 0.00010 0.00081 -0.03782 -0.03695 3.03940 D169 -1.12048 0.00022 0.00211 -0.04406 -0.04205 -1.16253 D170 1.01776 -0.00082 0.00104 -0.05801 -0.05704 0.96072 D171 2.57548 -0.00035 0.00005 0.00658 0.00663 2.58210 D172 -0.56506 -0.00034 -0.00011 0.00021 0.00009 -0.56496 D173 0.43280 -0.00017 0.00014 0.00637 0.00652 0.43931 D174 -2.70774 -0.00016 -0.00002 -0.00000 -0.00002 -2.70776 D175 -1.54219 -0.00069 0.00005 0.00122 0.00127 -1.54092 D176 1.60046 -0.00068 -0.00011 -0.00516 -0.00526 1.59520 D177 2.88150 -0.00231 -0.00058 -0.02332 -0.02407 2.85742 D178 0.68554 0.00078 0.00004 0.01644 0.01642 0.70196 D179 -1.25426 0.00100 -0.00001 0.01581 0.01579 -1.23846 D180 -1.31271 -0.00430 -0.00050 -0.04066 -0.04123 -1.35394 D181 2.77451 -0.00120 0.00012 -0.00090 -0.00073 2.77378 D182 0.83472 -0.00098 0.00007 -0.00152 -0.00136 0.83336 D183 0.82214 -0.00266 -0.00077 -0.03008 -0.03098 0.79116 D184 -1.37382 0.00044 -0.00015 0.00969 0.00952 -1.36431 D185 2.96957 0.00066 -0.00020 0.00906 0.00889 2.97846 D186 -1.67642 0.00006 -0.00464 -0.02974 -0.03436 -1.71078 D187 0.33568 0.00088 -0.00449 -0.02111 -0.02562 0.31005 D188 2.46101 -0.00013 -0.00435 -0.03039 -0.03474 2.42627 D189 2.48702 -0.00095 -0.00636 -0.03041 -0.03675 2.45027 D190 -1.78406 -0.00013 -0.00621 -0.02178 -0.02802 -1.81208 D191 0.34127 -0.00114 -0.00607 -0.03106 -0.03713 0.30414 D192 0.36966 -0.00006 -0.00516 -0.02208 -0.02728 0.34238 D193 2.38177 0.00076 -0.00501 -0.01344 -0.01855 2.36322 D194 -1.77609 -0.00025 -0.00487 -0.02272 -0.02766 -1.80375 D195 -0.74772 -0.00128 0.00361 0.01260 0.01613 -0.73159 D196 -2.78070 -0.00176 0.00330 0.00994 0.01314 -2.76756 D197 1.38542 -0.00126 0.00315 0.00900 0.01209 1.39750 D198 1.42935 -0.00022 0.00312 0.00581 0.00908 1.43843 D199 -0.60363 -0.00071 0.00281 0.00315 0.00609 -0.59753 D200 -2.72070 -0.00021 0.00266 0.00222 0.00504 -2.71566 D201 -2.91481 -0.00032 0.00344 0.01166 0.01502 -2.89979 D202 1.33539 -0.00081 0.00313 0.00900 0.01203 1.34743 D203 -0.78168 -0.00031 0.00298 0.00806 0.01098 -0.77069 D204 0.01942 0.00000 -0.00015 0.00272 0.00260 0.02203 D205 3.13946 -0.00008 -0.00007 -0.00129 -0.00135 3.13812 D206 -3.12013 0.00005 -0.00002 0.00458 0.00459 -3.11554 D207 -0.00009 -0.00003 0.00005 0.00057 0.00064 0.00055 D208 0.01148 -0.00047 0.00023 -0.01457 -0.01430 -0.00282 D209 -3.11298 -0.00036 0.00017 -0.01128 -0.01104 -3.12402 D210 3.09275 0.00031 0.00022 0.00306 0.00314 3.09588 D211 -0.03172 0.00042 0.00016 0.00635 0.00640 -0.02532 Item Value Threshold Converged? Maximum Force 0.011282 0.002500 NO RMS Force 0.001940 0.001667 NO Maximum Displacement 1.830903 0.010000 NO RMS Displacement 0.333592 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H36N7O16P3S)] Deg. of freedom 246 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 12.406698 -1.885080 -0.680527 2 15 0 -1.072297 3.393609 2.100652 3 15 0 -3.195247 3.675740 0.056897 4 15 0 -5.734261 -1.276761 -3.926951 5 8 0 -1.667779 3.777796 0.624213 6 8 0 0.352012 2.801643 1.712227 7 8 0 -3.096900 2.329901 -0.796589 8 8 0 -4.824727 -1.715354 -2.675898 9 8 0 -1.977663 2.119324 2.500820 10 8 0 -3.173663 4.802864 -1.091807 11 8 0 -5.076878 -2.123690 -5.125403 12 8 0 -7.106211 -2.070028 -3.664835 13 8 0 1.265196 -0.890665 -0.120970 14 8 0 -5.102538 -3.100191 -0.327073 15 8 0 -2.704102 -0.424327 -0.640237 16 8 0 -1.020676 4.492873 3.076576 17 8 0 -4.278123 3.792173 1.051745 18 8 0 -5.861776 0.183149 -4.142766 19 8 0 3.795085 -1.404525 -0.161367 20 8 0 9.069965 1.499363 -1.325207 21 7 0 4.352759 0.409692 -1.427076 22 7 0 8.553608 -0.711966 -1.439889 23 7 0 -0.976966 -3.211412 5.204979 24 7 0 -2.331440 -2.121002 0.919277 25 7 0 -0.566267 -2.248445 2.332727 26 7 0 -3.219546 -3.442789 4.648659 27 7 0 -4.091781 -2.936461 2.457448 28 6 0 1.997261 1.351769 0.648976 29 6 0 2.070410 0.228688 -0.450466 30 6 0 10.709946 -1.250606 -0.318847 31 6 0 0.500558 1.696779 0.783998 32 6 0 9.936738 -1.137311 -1.638018 33 6 0 5.729498 -0.004267 -1.686841 34 6 0 -4.241822 1.455690 -0.881952 35 6 0 6.752950 0.924970 -1.019369 36 6 0 2.540052 0.825213 1.989576 37 6 0 2.763227 2.612716 0.212704 38 6 0 -3.005000 -1.779280 -0.324379 39 6 0 -3.769547 0.120990 -1.442542 40 6 0 -4.542567 -1.827748 -0.270115 41 6 0 -4.897604 -0.930688 -1.461372 42 6 0 3.498821 -0.320561 -0.664326 43 6 0 8.231202 0.609937 -1.276536 44 6 0 -1.966592 -3.098850 4.291337 45 6 0 -2.835994 -2.573185 2.131867 46 6 0 -1.726616 -2.638669 2.979740 47 6 0 -0.967499 -1.953566 1.122488 48 6 0 -4.184338 -3.349092 3.728261 49 1 0 12.885549 -1.764103 0.575451 50 1 0 -2.232259 2.169981 3.438556 51 1 0 -3.563436 5.629197 -0.754482 52 1 0 -4.381666 -1.608942 -5.570079 53 1 0 -7.848504 -1.612814 -4.097267 54 1 0 1.900752 -1.557558 0.212664 55 1 0 -5.074707 -3.413434 0.602486 56 1 0 4.034278 1.297561 -1.794989 57 1 0 7.865913 -1.419443 -1.218908 58 1 0 -1.196861 -3.546201 6.131519 59 1 0 -0.029288 -2.963887 4.962468 60 1 0 1.687402 0.638141 -1.393922 61 1 0 10.773798 -0.263329 0.143613 62 1 0 10.199476 -1.938363 0.362621 63 1 0 0.078573 2.003659 -0.180059 64 1 0 -0.065810 0.847031 1.165797 65 1 0 9.923188 -2.099658 -2.160606 66 1 0 10.417436 -0.400089 -2.285173 67 1 0 5.895110 -0.039003 -2.770184 68 1 0 5.795229 -1.025874 -1.305131 69 1 0 -4.695569 1.348909 0.107336 70 1 0 -4.974850 1.887693 -1.572746 71 1 0 6.613796 1.956075 -1.360340 72 1 0 6.588392 0.932202 0.066935 73 1 0 2.463580 2.935207 -0.794688 74 1 0 2.001600 -0.075849 2.299588 75 1 0 2.418478 1.581920 2.768915 76 1 0 3.605267 0.577075 1.920895 77 1 0 2.533830 3.435430 0.895168 78 1 0 3.844551 2.453688 0.223004 79 1 0 -2.634701 -2.445838 -1.114040 80 1 0 -3.392512 0.284539 -2.457753 81 1 0 -4.848297 -1.283492 0.634862 82 1 0 -5.890001 -0.484449 -1.366917 83 1 0 -0.331008 -1.613726 0.313789 84 1 0 -5.177656 -3.653145 4.055627 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0612247 0.0207921 0.0204834 808 basis functions, 1584 primitive gaussians, 808 cartesian basis functions 200 alpha electrons 200 beta electrons nuclear repulsion energy 7613.1023783607 Hartrees. NAtoms= 84 NActive= 84 NUniq= 84 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) (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) (A) (A) (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= 9.98D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -3831.26704169 A.U. after 15 cycles Convg = 0.8895D-08 -V/T = 2.0071 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.097950817 RMS 0.011721627 Step number 18 out of a maximum of 457 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-5.44D-01 RLast= 5.00D-01 DXMaxT set to 2.50D-01 Eigenvalues --- 0.00227 0.00230 0.00237 0.00248 0.00279 Eigenvalues --- 0.00345 0.00369 0.00416 0.00626 0.00781 Eigenvalues --- 0.00884 0.01176 0.01406 0.01516 0.01641 Eigenvalues --- 0.01783 0.01867 0.01890 0.02096 0.02141 Eigenvalues --- 0.02163 0.02177 0.02215 0.02218 0.02263 Eigenvalues --- 0.02303 0.02366 0.02387 0.02392 0.02409 Eigenvalues --- 0.02441 0.02503 0.02650 0.02770 0.02887 Eigenvalues --- 0.02892 0.02943 0.03062 0.03117 0.03527 Eigenvalues --- 0.03887 0.04171 0.04421 0.04441 0.04457 Eigenvalues --- 0.04788 0.04879 0.04924 0.04979 0.05073 Eigenvalues --- 0.05077 0.05099 0.05263 0.05299 0.05318 Eigenvalues --- 0.05335 0.05357 0.05392 0.05419 0.05455 Eigenvalues --- 0.05471 0.05479 0.05499 0.05533 0.05547 Eigenvalues --- 0.05561 0.05580 0.05596 0.05726 0.05746 Eigenvalues --- 0.05763 0.05816 0.06191 0.06321 0.06408 Eigenvalues --- 0.06859 0.07426 0.07522 0.08346 0.08725 Eigenvalues --- 0.09080 0.09820 0.09914 0.10147 0.10297 Eigenvalues --- 0.10873 0.11650 0.11918 0.12925 0.12963 Eigenvalues --- 0.13025 0.13324 0.13524 0.13743 0.13924 Eigenvalues --- 0.13997 0.14091 0.14155 0.14262 0.14627 Eigenvalues --- 0.15036 0.15232 0.15611 0.15648 0.15736 Eigenvalues --- 0.15873 0.15937 0.15996 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16002 0.16004 Eigenvalues --- 0.16008 0.16015 0.16020 0.16064 0.16123 Eigenvalues --- 0.16138 0.16269 0.16490 0.16749 0.17177 Eigenvalues --- 0.17425 0.17828 0.18413 0.20134 0.20319 Eigenvalues --- 0.21172 0.21547 0.21596 0.21678 0.21748 Eigenvalues --- 0.21943 0.21957 0.22000 0.22016 0.22056 Eigenvalues --- 0.22073 0.22096 0.22469 0.23143 0.23519 Eigenvalues --- 0.23708 0.24160 0.24331 0.24747 0.24888 Eigenvalues --- 0.24927 0.25000 0.25000 0.25014 0.25074 Eigenvalues --- 0.25089 0.25125 0.25210 0.25382 0.25941 Eigenvalues --- 0.25997 0.26328 0.26396 0.26735 0.27098 Eigenvalues --- 0.27190 0.27726 0.28039 0.29395 0.33765 Eigenvalues --- 0.33878 0.33961 0.34056 0.34123 0.34163 Eigenvalues --- 0.34197 0.34227 0.34266 0.34279 0.34297 Eigenvalues --- 0.34337 0.34430 0.34458 0.34487 0.34526 Eigenvalues --- 0.34549 0.34572 0.34632 0.34672 0.34711 Eigenvalues --- 0.35125 0.36015 0.36349 0.36733 0.38550 Eigenvalues --- 0.39203 0.39635 0.39777 0.40096 0.41621 Eigenvalues --- 0.43205 0.43910 0.44136 0.44947 0.46154 Eigenvalues --- 0.47897 0.48502 0.49765 0.49805 0.50500 Eigenvalues --- 0.50817 0.51161 0.51436 0.52361 0.52956 Eigenvalues --- 0.53358 0.55569 0.55814 0.56707 0.59346 Eigenvalues --- 0.61086 0.61125 0.61863 0.63941 0.64450 Eigenvalues --- 0.65200 0.69595 0.70664 0.76561 0.76794 Eigenvalues --- 0.77046 0.79524 0.89489 0.93221 0.93594 Eigenvalues --- 0.94306 0.95501 0.97681 0.99031 0.99208 Eigenvalues --- 0.99591 1.00527 1.00859 1.01257 1.02229 Eigenvalues --- 3.724381000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.14001 0.73533 -0.46953 0.59419 Cosine: 0.782 > 0.710 Length: 0.959 GDIIS step was calculated using 4 of the last 18 vectors. Maximum step size ( 0.250) exceeded in Quadratic search. -- Step size scaled by 0.507 Iteration 1 RMS(Cart)= 0.13937546 RMS(Int)= 0.00104096 Iteration 2 RMS(Cart)= 0.00321255 RMS(Int)= 0.00007689 Iteration 3 RMS(Cart)= 0.00000194 RMS(Int)= 0.00007689 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007689 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.49080 -0.00005 -0.00028 0.00019 -0.00010 3.49070 R2 2.55037 -0.00000 0.00015 -0.00034 -0.00019 2.55018 R3 3.09481 -0.00279 0.00130 -0.00271 -0.00141 3.09340 R4 3.00577 0.01332 0.00223 -0.00226 -0.00004 3.00573 R5 3.04921 0.00137 0.00247 -0.00290 -0.00043 3.04879 R6 2.77955 -0.00105 -0.00031 0.00008 -0.00023 2.77932 R7 3.08519 0.00753 0.00287 -0.00511 -0.00224 3.08295 R8 3.01729 0.00120 -0.00032 0.00062 0.00031 3.01760 R9 3.04146 0.00093 0.00154 -0.00150 0.00004 3.04150 R10 2.78752 -0.00002 -0.00071 0.00100 0.00029 2.78782 R11 3.03814 -0.00135 0.00092 -0.00193 -0.00101 3.03713 R12 3.03872 0.00122 0.00103 -0.00090 0.00012 3.03884 R13 3.03548 0.00157 0.00147 -0.00151 -0.00005 3.03543 R14 2.79920 0.00068 -0.00075 0.00128 0.00053 2.79973 R15 2.74134 0.00206 0.00197 -0.00239 -0.00042 2.74092 R16 2.72696 0.01359 -0.00027 0.00132 0.00105 2.72801 R17 2.73592 -0.00258 0.00363 -0.00666 -0.00303 2.73289 R18 1.83871 -0.00123 -0.00028 -0.00041 -0.00070 1.83801 R19 1.84046 -0.00137 -0.00042 -0.00033 -0.00075 1.83971 R20 1.83802 -0.00111 -0.00023 -0.00044 -0.00067 1.83734 R21 1.83901 -0.00126 -0.00022 -0.00064 -0.00086 1.83815 R22 2.67907 -0.01328 -0.00621 0.00472 -0.00149 2.67759 R23 1.85154 0.00235 0.00222 -0.00255 -0.00033 1.85121 R24 2.62932 0.00122 0.00284 -0.00326 -0.00042 2.62890 R25 1.85441 -0.00071 -0.00595 0.00982 0.00388 1.85829 R26 2.68993 0.01572 0.00275 -0.00292 -0.00033 2.68960 R27 2.72294 0.00458 0.00192 -0.00230 -0.00034 2.72260 R28 2.32653 0.00090 0.00020 0.00054 0.00073 2.32726 R29 2.31210 0.00028 0.00001 0.00021 0.00021 2.31231 R30 2.76072 -0.00112 -0.00161 0.00139 -0.00022 2.76050 R31 2.56632 -0.00215 -0.00119 0.00053 -0.00066 2.56566 R32 1.91330 -0.00161 -0.00004 -0.00110 -0.00114 1.91216 R33 2.76005 -0.00173 -0.00172 0.00079 -0.00093 2.75912 R34 2.58972 -0.00037 -0.00055 0.00046 -0.00009 2.58963 R35 1.91066 -0.00088 -0.00026 -0.00034 -0.00059 1.91007 R36 2.55412 -0.00009 0.00042 -0.00153 -0.00111 2.55301 R37 1.90751 -0.00105 0.00014 -0.00108 -0.00095 1.90657 R38 1.90682 -0.00106 0.00022 -0.00121 -0.00099 1.90583 R39 2.74962 -0.00520 -0.00500 0.00749 0.00249 2.75212 R40 2.62490 -0.00485 -0.00054 -0.00098 -0.00155 2.62334 R41 2.62506 -0.01093 -0.00108 0.00099 -0.00013 2.62494 R42 2.61665 -0.00044 0.00079 -0.00274 -0.00191 2.61474 R43 2.47303 0.00357 -0.00076 0.00171 0.00095 2.47398 R44 2.54648 0.00074 0.00045 -0.00073 -0.00027 2.54621 R45 2.52597 0.00164 0.00125 -0.00163 -0.00037 2.52560 R46 2.54586 -0.00158 -0.00016 -0.00086 -0.00103 2.54483 R47 2.53096 -0.00031 0.00022 -0.00065 -0.00043 2.53053 R48 2.97320 -0.00245 0.00178 -0.00705 -0.00527 2.96794 R49 2.91372 0.01107 -0.00382 0.00849 0.00467 2.91840 R50 2.90864 -0.00005 0.00236 -0.00584 -0.00347 2.90516 R51 2.90737 0.00120 0.00204 -0.00140 0.00064 2.90801 R52 2.92008 0.00018 0.00224 -0.00251 -0.00026 2.91982 R53 2.07393 0.00097 0.00303 -0.00234 0.00069 2.07462 R54 2.89745 0.00008 0.00027 0.00006 0.00033 2.89778 R55 2.06375 0.00007 0.00047 -0.00063 -0.00017 2.06359 R56 2.06835 -0.00004 0.00002 -0.00004 -0.00002 2.06834 R57 2.07152 -0.00015 0.00001 -0.00027 -0.00026 2.07126 R58 2.06025 0.00074 -0.00069 0.00259 0.00190 2.06215 R59 2.06957 -0.00005 0.00025 -0.00053 -0.00028 2.06929 R60 2.06437 -0.00003 -0.00013 0.00015 0.00002 2.06439 R61 2.90087 0.00048 -0.00016 0.00128 0.00112 2.90199 R62 2.07204 -0.00004 0.00046 -0.00075 -0.00028 2.07176 R63 2.06465 -0.00014 0.00069 -0.00123 -0.00054 2.06412 R64 2.87756 -0.00293 0.00181 -0.00600 -0.00419 2.87337 R65 2.06662 0.00015 -0.00039 0.00068 0.00029 2.06691 R66 2.07109 -0.00014 0.00046 -0.00088 -0.00043 2.07066 R67 2.89727 -0.00038 -0.00040 -0.00040 -0.00080 2.89647 R68 2.06906 -0.00018 0.00009 -0.00020 -0.00012 2.06894 R69 2.07628 -0.00021 0.00021 -0.00063 -0.00042 2.07587 R70 2.06832 0.00033 -0.00041 0.00084 0.00043 2.06875 R71 2.06556 0.00064 0.00043 -0.00024 0.00019 2.06575 R72 2.07093 -0.00037 0.00100 -0.00185 -0.00085 2.07008 R73 2.07752 0.00023 -0.00011 0.00031 0.00020 2.07772 R74 2.06598 -0.00049 0.00119 -0.00275 -0.00157 2.06441 R75 2.06548 0.00051 0.00032 0.00058 0.00090 2.06638 R76 2.90883 -0.00608 -0.00185 0.00497 0.00293 2.91177 R77 2.07439 0.00026 -0.00080 0.00123 0.00043 2.07482 R78 2.91465 0.00079 -0.00183 0.00233 0.00070 2.91535 R79 2.06971 -0.00005 -0.00052 0.00055 0.00003 2.06974 R80 2.89681 -0.01038 -0.00046 -0.00465 -0.00503 2.89178 R81 2.07755 -0.00008 -0.00373 0.00621 0.00247 2.08003 R82 2.06396 0.00049 -0.00026 0.00070 0.00045 2.06441 R83 2.66555 -0.00071 0.00033 -0.00052 -0.00019 2.66536 R84 2.64149 -0.00205 -0.00033 0.00037 0.00005 2.64154 R85 2.04807 -0.00645 -0.00073 0.00036 -0.00037 2.04770 R86 2.05824 -0.00087 0.00049 -0.00198 -0.00149 2.05675 A1 1.68394 -0.00017 -0.00035 0.00019 -0.00016 1.68378 A2 1.76476 -0.00970 0.00264 -0.00622 -0.00358 1.76117 A3 1.77708 -0.00266 -0.00048 -0.00490 -0.00538 1.77170 A4 2.02151 0.00559 0.00366 -0.00243 0.00122 2.02273 A5 1.84324 0.03990 0.00324 0.00298 0.00621 1.84945 A6 1.99187 -0.02914 -0.00847 0.01124 0.00275 1.99463 A7 2.03236 -0.00011 0.00051 -0.00226 -0.00177 2.03059 A8 1.75261 0.05222 -0.00067 -0.00134 -0.00201 1.75059 A9 1.76368 -0.03661 -0.00276 0.00257 -0.00019 1.76349 A10 2.03481 0.00579 0.00509 -0.00812 -0.00303 2.03178 A11 1.78028 0.01166 0.00034 0.00397 0.00431 1.78459 A12 2.06265 -0.03230 0.00007 -0.00336 -0.00328 2.05937 A13 2.02186 0.00363 -0.00267 0.00719 0.00451 2.02637 A14 1.77725 0.00019 -0.00167 0.00308 0.00141 1.77866 A15 1.79414 -0.00040 0.00193 -0.00370 -0.00177 1.79237 A16 2.01634 -0.00014 0.00056 -0.00237 -0.00182 2.01452 A17 1.78307 0.00017 -0.00065 0.00193 0.00129 1.78436 A18 2.03275 0.00003 0.00093 -0.00065 0.00028 2.03303 A19 2.02303 0.00014 -0.00116 0.00191 0.00075 2.02378 A20 2.26373 0.04335 -0.01334 0.01222 -0.00113 2.26261 A21 2.13106 0.09795 0.00809 -0.00424 0.00385 2.13491 A22 2.08677 -0.07743 -0.00278 0.00027 -0.00252 2.08426 A23 2.06741 -0.00267 -0.00673 0.00573 -0.00100 2.06641 A24 1.92273 0.00016 -0.00095 0.00210 0.00115 1.92388 A25 1.91943 0.00011 -0.00253 0.00505 0.00252 1.92195 A26 1.93286 -0.00007 -0.00135 0.00228 0.00092 1.93379 A27 1.92511 0.00016 -0.00141 0.00219 0.00078 1.92589 A28 1.82154 0.00081 0.00256 -0.00214 0.00042 1.82196 A29 1.81495 0.00070 0.00713 -0.00773 -0.00060 1.81435 A30 1.90444 -0.00977 0.00173 -0.00306 -0.00073 1.90371 A31 2.14132 0.00026 -0.00086 0.00309 0.00223 2.14356 A32 2.07180 -0.00039 -0.00013 -0.00090 -0.00104 2.07076 A33 2.06900 0.00014 0.00091 -0.00186 -0.00095 2.06805 A34 2.11749 0.00007 -0.00064 0.00215 0.00149 2.11898 A35 2.06006 -0.00030 -0.00002 -0.00104 -0.00109 2.05897 A36 2.08161 0.00021 0.00060 -0.00144 -0.00086 2.08074 A37 2.08128 0.00008 0.00028 -0.00019 0.00012 2.08140 A38 2.09992 -0.00008 -0.00011 -0.00007 -0.00015 2.09977 A39 2.10199 -0.00000 -0.00027 0.00026 0.00002 2.10201 A40 2.28426 -0.01436 -0.00346 0.00630 0.00308 2.28734 A41 2.15466 0.01180 0.00091 -0.00239 -0.00123 2.15343 A42 1.84231 0.00260 0.00050 -0.00163 -0.00105 1.84126 A43 1.81182 -0.00088 0.00028 -0.00112 -0.00084 1.81098 A44 2.06081 0.00031 0.00028 -0.00036 -0.00007 2.06074 A45 1.95714 -0.00175 -0.00285 0.00545 0.00259 1.95972 A46 1.84009 0.01348 0.00291 -0.00335 -0.00046 1.83963 A47 1.92628 -0.00051 -0.00413 0.00366 -0.00047 1.92581 A48 1.94307 -0.00852 0.00490 -0.00664 -0.00177 1.94130 A49 1.92047 -0.00403 0.00186 -0.00325 -0.00140 1.91907 A50 1.90151 -0.00562 -0.00780 0.01535 0.00756 1.90907 A51 1.93028 0.00532 0.00222 -0.00542 -0.00322 1.92706 A52 1.95495 0.00474 0.00365 -0.01477 -0.01116 1.94380 A53 1.85100 -0.00431 -0.00078 0.00638 0.00560 1.85660 A54 1.87146 0.00109 0.00550 -0.00203 0.00342 1.87488 A55 1.97514 -0.00050 -0.00567 0.01079 0.00516 1.98029 A56 1.89461 -0.00098 -0.00017 -0.00036 -0.00049 1.89412 A57 1.91372 -0.00000 -0.00209 -0.00045 -0.00249 1.91123 A58 1.89666 0.00021 0.00031 0.00021 0.00052 1.89718 A59 1.91741 -0.00006 -0.00012 -0.00005 -0.00016 1.91724 A60 1.91184 -0.00008 0.00055 -0.00113 -0.00058 1.91126 A61 1.90394 -0.00010 0.00058 -0.00116 -0.00058 1.90336 A62 1.92508 0.00003 -0.00059 0.00132 0.00073 1.92580 A63 1.90887 0.00000 -0.00072 0.00080 0.00008 1.90895 A64 1.90271 -0.04646 -0.01190 0.01344 0.00158 1.90429 A65 1.88609 0.01173 0.00149 -0.00189 -0.00028 1.88581 A66 1.89268 0.01973 0.00819 -0.00957 -0.00137 1.89131 A67 1.93832 0.00225 -0.00104 0.00148 0.00048 1.93880 A68 1.93964 0.01750 0.00051 0.00085 0.00131 1.94095 A69 1.90308 -0.00438 0.00283 -0.00467 -0.00181 1.90127 A70 1.96315 -0.00045 -0.00084 0.00102 0.00018 1.96333 A71 1.88485 0.00016 0.00065 -0.00021 0.00044 1.88529 A72 1.87605 0.00022 -0.00067 0.00141 0.00074 1.87679 A73 1.93035 0.00019 0.00034 -0.00059 -0.00025 1.93010 A74 1.91522 -0.00004 -0.00007 -0.00038 -0.00045 1.91476 A75 1.89206 -0.00006 0.00062 -0.00128 -0.00065 1.89141 A76 1.96001 -0.00032 -0.00006 -0.00035 -0.00041 1.95960 A77 1.90392 0.00012 0.00042 -0.00029 0.00013 1.90405 A78 1.83333 0.00003 -0.00200 0.00442 0.00242 1.83575 A79 1.92632 0.00007 0.00006 -0.00016 -0.00011 1.92621 A80 1.95411 0.00013 0.00001 -0.00112 -0.00111 1.95301 A81 1.88228 -0.00003 0.00157 -0.00241 -0.00084 1.88144 A82 1.88252 0.05890 -0.00524 0.00984 0.00462 1.88715 A83 1.91222 -0.00513 -0.00061 -0.00086 -0.00143 1.91079 A84 1.90620 -0.03216 -0.00035 0.00110 0.00073 1.90693 A85 1.95641 -0.02535 -0.00133 -0.00311 -0.00441 1.95200 A86 1.89747 -0.00218 0.00738 -0.00932 -0.00195 1.89552 A87 1.90833 0.00570 0.00010 0.00244 0.00254 1.91087 A88 2.03254 0.00024 0.00597 -0.00906 -0.00309 2.02945 A89 1.92829 -0.00028 -0.00129 0.00180 0.00053 1.92881 A90 1.91137 -0.00012 -0.00049 0.00066 0.00016 1.91153 A91 1.83777 -0.00001 -0.00054 0.00095 0.00042 1.83819 A92 1.88767 -0.00001 -0.00237 0.00311 0.00074 1.88841 A93 1.85737 0.00017 -0.00199 0.00364 0.00166 1.85903 A94 1.93355 -0.00000 0.00052 -0.00229 -0.00175 1.93180 A95 1.92298 -0.00012 0.00371 -0.00359 0.00011 1.92309 A96 1.94513 -0.00021 -0.00569 0.00585 0.00016 1.94529 A97 1.88942 -0.00003 -0.00041 0.00166 0.00127 1.89069 A98 1.88550 0.00028 0.00272 -0.00434 -0.00159 1.88391 A99 1.88552 0.00010 -0.00083 0.00274 0.00189 1.88740 A100 1.94396 0.00065 0.00323 -0.00338 -0.00011 1.94385 A101 1.91270 0.00059 0.00191 -0.00257 -0.00065 1.91205 A102 1.95047 0.00002 -0.00199 0.00311 0.00114 1.95162 A103 1.86928 -0.00035 -0.00100 0.00224 0.00126 1.87054 A104 1.89754 -0.00025 0.00263 -0.00199 0.00068 1.89822 A105 1.88724 -0.00071 -0.00513 0.00275 -0.00238 1.88486 A106 1.89163 0.01498 0.01310 -0.02125 -0.00825 1.88338 A107 1.82239 0.00423 -0.00221 0.00038 -0.00173 1.82066 A108 1.92524 -0.00441 -0.00465 0.00646 0.00180 1.92704 A109 2.00962 -0.02773 -0.00707 0.01508 0.00789 2.01751 A110 1.89240 0.00721 -0.00466 0.00582 0.00115 1.89356 A111 1.92112 0.00595 0.00577 -0.00700 -0.00117 1.91994 A112 1.93485 0.00023 -0.00489 0.00255 -0.00245 1.93240 A113 1.86455 0.00082 -0.00188 -0.00083 -0.00219 1.86235 A114 1.89450 0.00694 -0.00047 0.00798 0.00731 1.90181 A115 1.95554 -0.01242 0.00328 -0.00563 -0.00254 1.95300 A116 1.89349 0.00825 0.00085 0.00104 0.00201 1.89550 A117 1.92014 -0.00348 0.00290 -0.00475 -0.00191 1.91822 A118 2.01458 0.00152 -0.00306 0.01170 0.00853 2.02311 A119 1.99341 -0.00078 0.01193 -0.02180 -0.01006 1.98335 A120 1.95467 -0.00135 -0.00814 0.01250 0.00447 1.95913 A121 1.75740 -0.00029 -0.00036 -0.00321 -0.00314 1.75426 A122 1.86629 -0.00075 -0.00267 0.00486 0.00209 1.86838 A123 1.86041 0.00183 0.00277 -0.00561 -0.00290 1.85751 A124 1.92088 -0.00188 0.00052 -0.00152 -0.00119 1.91969 A125 1.89979 -0.00078 -0.00200 0.00274 0.00063 1.90041 A126 1.91741 0.00103 0.00081 0.00079 0.00175 1.91916 A127 1.79275 0.00551 -0.00550 0.00636 0.00154 1.79429 A128 1.96590 -0.00077 0.00141 0.00048 0.00171 1.96761 A129 1.96311 -0.00300 0.00428 -0.00852 -0.00452 1.95859 A130 2.15505 -0.00126 0.00011 -0.00349 -0.00331 2.15175 A131 2.07015 0.00071 0.00205 -0.00040 0.00172 2.07187 A132 2.05767 0.00055 -0.00234 0.00279 0.00052 2.05819 A133 2.13553 -0.00032 0.00060 -0.00120 -0.00060 2.13493 A134 2.11564 -0.00015 -0.00235 0.00347 0.00112 2.11676 A135 2.03201 0.00048 0.00175 -0.00230 -0.00054 2.03146 A136 2.07179 0.00068 0.00052 -0.00019 0.00033 2.07212 A137 2.13077 0.00024 0.00011 -0.00029 -0.00017 2.13059 A138 2.08062 -0.00092 -0.00063 0.00046 -0.00017 2.08045 A139 2.26184 -0.00405 -0.00358 0.00531 0.00179 2.26363 A140 1.83018 0.00106 0.00004 0.00082 0.00082 1.83099 A141 2.19022 0.00297 0.00322 -0.00590 -0.00265 2.18758 A142 2.30366 0.00287 0.00178 -0.00349 -0.00171 2.30195 A143 1.94813 -0.00242 -0.00068 0.00095 0.00029 1.94842 A144 2.03116 -0.00044 -0.00110 0.00250 0.00137 2.03254 A145 1.99233 -0.00036 -0.00015 0.00094 0.00076 1.99309 A146 2.10050 -0.00129 -0.00276 0.00660 0.00392 2.10442 A147 2.19032 0.00167 0.00291 -0.00771 -0.00473 2.18559 A148 2.24600 -0.00017 0.00096 -0.00203 -0.00107 2.24493 A149 2.01721 0.00017 -0.00125 0.00250 0.00124 2.01845 A150 2.01997 0.00001 0.00029 -0.00046 -0.00017 2.01979 D1 3.04408 -0.00005 0.00764 -0.00960 -0.00195 3.04213 D2 0.96227 -0.00003 0.00682 -0.00828 -0.00146 0.96081 D3 -1.13487 0.00006 0.00744 -0.00854 -0.00110 -1.13597 D4 2.50382 0.07549 -0.00608 0.02446 0.01838 2.52220 D5 0.60595 0.03676 -0.01013 0.02445 0.01432 0.62027 D6 -1.61680 0.03541 -0.01272 0.03264 0.01993 -1.59687 D7 -0.97946 0.00515 0.01075 -0.00461 0.00615 -0.97331 D8 0.86640 0.01023 0.01206 -0.01119 0.00086 0.86726 D9 3.12106 0.02109 0.00918 -0.00360 0.00559 3.12665 D10 -2.42181 -0.00054 -0.02805 0.04299 0.01494 -2.40687 D11 2.02452 -0.00085 -0.03163 0.05052 0.01888 2.04341 D12 -0.20609 0.00449 -0.02340 0.03461 0.01122 -0.19486 D13 -1.76532 0.03780 -0.00098 0.01614 0.01516 -1.75016 D14 2.69300 0.02137 -0.00051 0.01170 0.01119 2.70419 D15 0.48567 0.04126 0.00191 0.00554 0.00744 0.49312 D16 2.55302 0.05485 0.01826 -0.01177 0.00649 2.55951 D17 -1.91872 0.03300 0.01525 -0.00846 0.00679 -1.91192 D18 0.32019 0.02534 0.01205 0.00214 0.01419 0.33437 D19 -1.71829 0.02236 -0.00168 0.00283 0.00115 -1.71714 D20 2.76216 -0.02585 -0.00033 0.00256 0.00224 2.76440 D21 0.49759 0.00434 0.00108 -0.00115 -0.00008 0.49751 D22 2.89067 0.00060 -0.00220 0.00378 0.00158 2.89225 D23 -1.55008 0.00073 -0.00284 0.00570 0.00287 -1.54722 D24 0.67054 0.00051 -0.00246 0.00376 0.00130 0.67184 D25 -1.59610 -0.00009 0.00336 -0.00460 -0.00125 -1.59735 D26 2.83600 0.00023 0.00196 -0.00209 -0.00013 2.83587 D27 0.61336 -0.00010 0.00336 -0.00567 -0.00231 0.61106 D28 2.70455 0.00004 -0.00320 0.00394 0.00074 2.70529 D29 -1.74068 0.00018 -0.00462 0.00673 0.00211 -1.73857 D30 0.48819 0.00045 -0.00468 0.00864 0.00396 0.49215 D31 -3.12210 -0.01789 0.00293 -0.00435 -0.00147 -3.12357 D32 1.05257 -0.00041 0.01011 -0.01288 -0.00281 1.04977 D33 -1.00804 -0.01248 0.00122 -0.00106 0.00024 -1.00780 D34 -2.89765 0.02434 0.00862 0.00865 0.01728 -2.88037 D35 -0.76367 0.02700 0.00344 0.01047 0.01390 -0.74977 D36 1.32617 0.01130 0.00297 0.01360 0.01657 1.34274 D37 -1.66032 0.00287 -0.03098 0.04500 0.01432 -1.64600 D38 2.67059 -0.00227 -0.02371 0.03681 0.01279 2.68338 D39 0.51401 0.00131 -0.02825 0.04511 0.01687 0.53088 D40 -1.77835 0.00072 -0.01571 0.00643 -0.00925 -1.78760 D41 0.38429 0.00010 -0.02105 0.01505 -0.00597 0.37832 D42 2.42807 -0.00151 -0.02103 0.01671 -0.00438 2.42369 D43 1.46944 -0.00029 0.06221 -0.06681 -0.00477 1.46466 D44 -2.78842 -0.00014 0.06842 -0.07882 -0.01029 -2.79871 D45 -0.67153 0.00065 0.07463 -0.09288 -0.01818 -0.68971 D46 -2.68252 0.02122 0.01883 -0.02889 -0.01012 -2.69264 D47 -0.53212 -0.00117 0.01609 -0.02207 -0.00613 -0.53826 D48 1.53132 0.00601 0.01937 -0.02691 -0.00759 1.52373 D49 2.27328 -0.01227 -0.02810 0.02497 -0.00315 2.27014 D50 0.13812 0.00230 -0.02817 0.03088 0.00281 0.14093 D51 -1.93183 0.00230 -0.03029 0.03273 0.00242 -1.92941 D52 -1.96016 0.00005 -0.00576 0.00710 0.00133 -1.95883 D53 2.18177 0.00009 -0.00610 0.00775 0.00165 2.18342 D54 0.16781 0.00005 -0.00708 0.00841 0.00132 0.16913 D55 1.13117 0.00015 -0.00744 0.01493 0.00749 1.13866 D56 -1.01008 0.00019 -0.00777 0.01557 0.00781 -1.00227 D57 -3.02404 0.00015 -0.00876 0.01624 0.00748 -3.01656 D58 -0.03770 0.00002 0.02029 -0.03980 -0.01952 -0.05722 D59 3.13126 -0.00007 0.00223 0.00811 0.01034 -3.14158 D60 -3.12912 -0.00006 0.02199 -0.04764 -0.02566 3.12841 D61 0.03985 -0.00016 0.00392 0.00026 0.00420 0.04404 D62 1.42917 -0.00018 0.00869 -0.01454 -0.00585 1.42331 D63 -2.71897 -0.00012 0.00902 -0.01477 -0.00574 -2.72472 D64 -0.68091 0.00000 0.00974 -0.01563 -0.00590 -0.68681 D65 -1.47692 -0.00012 0.00923 -0.01274 -0.00351 -1.48044 D66 0.65812 -0.00007 0.00956 -0.01297 -0.00341 0.65472 D67 2.69618 0.00006 0.01028 -0.01384 -0.00356 2.69263 D68 0.03682 0.00053 0.00473 0.00112 0.00585 0.04267 D69 -3.09923 0.00043 0.00269 0.00631 0.00900 -3.09023 D70 2.94007 0.00040 0.00409 -0.00063 0.00346 2.94352 D71 -0.19598 0.00031 0.00205 0.00455 0.00661 -0.18937 D72 -0.00331 0.00010 -0.00265 0.00412 0.00147 -0.00184 D73 -3.14090 0.00020 -0.00379 0.00748 0.00368 -3.13721 D74 3.13761 -0.00011 0.00534 -0.00806 -0.00271 3.13490 D75 0.00002 0.00000 0.00420 -0.00470 -0.00050 -0.00048 D76 2.11907 -0.00084 -0.05623 0.10740 0.05119 2.17025 D77 0.08625 0.00028 -0.05808 0.11245 0.05433 0.14058 D78 -2.07409 0.00660 -0.05703 0.10630 0.04928 -2.02481 D79 -0.94516 -0.00186 -0.02911 0.06254 0.03346 -0.91170 D80 -2.97797 -0.00074 -0.03096 0.06759 0.03660 -2.94137 D81 1.14487 0.00558 -0.02991 0.06144 0.03155 1.17642 D82 0.11594 -0.00059 0.02623 -0.03642 -0.01014 0.10580 D83 -3.07098 -0.00091 0.01981 -0.03109 -0.01126 -3.08224 D84 -3.09265 0.00076 0.00282 0.00232 0.00518 -3.08746 D85 0.00362 0.00044 -0.00361 0.00765 0.00406 0.00768 D86 3.07733 -0.00076 -0.01901 0.02784 0.00887 3.08620 D87 -0.07293 0.00098 -0.00470 0.00851 0.00386 -0.06907 D88 -0.00356 -0.00076 0.00251 -0.00768 -0.00517 -0.00873 D89 3.12937 0.00098 0.01683 -0.02701 -0.01018 3.11919 D90 3.11773 -0.00053 -0.00214 -0.00100 -0.00311 3.11462 D91 0.00072 -0.00040 -0.00225 0.00128 -0.00096 -0.00024 D92 0.00178 0.00071 -0.00020 0.00400 0.00379 0.00557 D93 -3.13063 -0.00112 -0.01544 0.02441 0.00902 -3.12161 D94 -3.12125 0.00013 0.00067 0.00025 0.00092 -3.12033 D95 0.01645 0.00003 0.00178 -0.00301 -0.00123 0.01523 D96 -0.01265 -0.00021 0.00003 -0.00171 -0.00167 -0.01432 D97 3.12417 -0.00011 -0.00069 0.00022 -0.00047 3.12370 D98 3.11660 -0.00012 -0.00357 0.00106 -0.00252 3.11408 D99 0.02882 0.00035 0.00423 -0.00550 -0.00130 0.02752 D100 -0.00947 0.00006 -0.00286 0.00570 0.00283 -0.00664 D101 3.13691 -0.00004 -0.00214 0.00377 0.00163 3.13854 D102 -0.98416 -0.00560 0.00944 0.01609 0.02550 -0.95866 D103 -3.07560 -0.00308 0.01184 0.01084 0.02268 -3.05292 D104 1.07890 -0.00205 0.01827 0.00452 0.02278 1.10168 D105 1.08908 -0.00290 0.01116 0.01220 0.02334 1.11242 D106 -1.00236 -0.00038 0.01357 0.00695 0.02052 -0.98184 D107 -3.13105 0.00065 0.02000 0.00064 0.02062 -3.11043 D108 -3.04356 -0.00240 0.01444 0.00321 0.01767 -3.02589 D109 1.14818 0.00012 0.01685 -0.00204 0.01485 1.16303 D110 -0.98051 0.00115 0.02328 -0.00836 0.01495 -0.96556 D111 -3.06778 0.01283 -0.01690 0.03434 0.01746 -3.05032 D112 -0.99157 -0.00067 -0.02296 0.04139 0.01840 -0.97317 D113 1.13026 0.00737 -0.01972 0.03705 0.01734 1.14760 D114 1.13830 0.00785 -0.01463 0.03360 0.01899 1.15729 D115 -3.06867 -0.00565 -0.02069 0.04065 0.01993 -3.04874 D116 -0.94685 0.00239 -0.01745 0.03632 0.01887 -0.92798 D117 -0.98064 0.00738 -0.01356 0.03255 0.01902 -0.96162 D118 1.09557 -0.00612 -0.01962 0.03960 0.01996 1.11554 D119 -3.06578 0.00192 -0.01639 0.03527 0.01890 -3.04689 D120 -0.97706 -0.00717 -0.01329 0.03766 0.02438 -0.95268 D121 -3.06738 -0.00705 -0.01555 0.03938 0.02385 -3.04353 D122 1.12291 -0.00696 -0.01322 0.03452 0.02129 1.14420 D123 1.04650 0.00655 -0.01107 0.03381 0.02273 1.06923 D124 -1.04382 0.00667 -0.01333 0.03553 0.02220 -1.02162 D125 -3.13672 0.00676 -0.01101 0.03067 0.01965 -3.11708 D126 -3.13502 0.00035 -0.01817 0.04734 0.02918 -3.10585 D127 1.05784 0.00046 -0.02043 0.04906 0.02865 1.08649 D128 -1.03506 0.00056 -0.01810 0.04421 0.02609 -1.00897 D129 0.88269 0.00367 0.00741 -0.02879 -0.02136 0.86133 D130 2.94793 0.00401 0.00943 -0.02974 -0.02029 2.92764 D131 -1.24357 0.00352 0.00302 -0.02602 -0.02297 -1.26654 D132 -1.13929 -0.00448 0.00582 -0.03015 -0.02434 -1.16363 D133 0.92595 -0.00414 0.00784 -0.03109 -0.02327 0.90268 D134 3.01763 -0.00463 0.00143 -0.02737 -0.02595 2.99168 D135 3.03094 0.00081 0.00717 -0.03262 -0.02546 3.00548 D136 -1.18700 0.00114 0.00919 -0.03357 -0.02439 -1.21139 D137 0.90468 0.00065 0.00278 -0.02985 -0.02707 0.87761 D138 -0.37228 -0.00174 0.01037 -0.03116 -0.02079 -0.39307 D139 2.74331 -0.00168 0.02739 -0.07673 -0.04933 2.69398 D140 1.77770 0.00087 0.01082 -0.03850 -0.02764 1.75006 D141 -1.38990 0.00093 0.02784 -0.08407 -0.05618 -1.44608 D142 -2.38753 -0.00072 0.00546 -0.03196 -0.02656 -2.41409 D143 0.72806 -0.00066 0.02248 -0.07753 -0.05510 0.67296 D144 3.08566 0.00003 0.00058 -0.00314 -0.00256 3.08311 D145 0.97653 0.00000 0.00009 -0.00315 -0.00307 0.97346 D146 -1.11006 -0.00001 -0.00085 -0.00096 -0.00182 -1.11188 D147 -1.10731 0.00003 0.00096 -0.00375 -0.00279 -1.11010 D148 3.06675 0.00000 0.00047 -0.00377 -0.00330 3.06344 D149 0.98015 -0.00001 -0.00047 -0.00158 -0.00205 0.97810 D150 0.98963 -0.00001 0.00007 -0.00268 -0.00261 0.98702 D151 -1.11950 -0.00004 -0.00042 -0.00270 -0.00312 -1.12262 D152 3.07709 -0.00006 -0.00136 -0.00051 -0.00187 3.07522 D153 -3.10074 0.00006 0.00463 -0.00685 -0.00222 -3.10295 D154 -1.00583 0.00001 0.00722 -0.01068 -0.00347 -1.00930 D155 1.03454 -0.00002 0.00376 -0.00479 -0.00104 1.03350 D156 -0.97218 0.00004 0.00517 -0.00758 -0.00241 -0.97459 D157 1.12272 -0.00001 0.00776 -0.01141 -0.00365 1.11907 D158 -3.12009 -0.00003 0.00430 -0.00553 -0.00122 -3.12132 D159 1.12480 0.00014 0.00721 -0.01149 -0.00428 1.12052 D160 -3.06348 0.00009 0.00980 -0.01532 -0.00552 -3.06901 D161 -1.02311 0.00007 0.00634 -0.00943 -0.00309 -1.02621 D162 0.97443 0.02608 0.04165 -0.00252 0.03893 1.01336 D163 3.05569 0.01904 0.03826 -0.00558 0.03284 3.08853 D164 -1.10425 0.01232 0.04462 -0.01445 0.03018 -1.07408 D165 -1.13210 0.00899 0.04662 -0.00607 0.04037 -1.09173 D166 0.94916 0.00194 0.04323 -0.00913 0.03428 0.98344 D167 3.07240 -0.00478 0.04959 -0.01800 0.03162 3.10402 D168 3.03940 0.01952 0.04231 -0.00083 0.04130 3.08070 D169 -1.16253 0.01247 0.03892 -0.00389 0.03522 -1.12731 D170 0.96072 0.00575 0.04529 -0.01276 0.03255 0.99327 D171 2.58210 -0.00058 0.02669 -0.04207 -0.01540 2.56670 D172 -0.56496 -0.00049 0.02870 -0.04721 -0.01852 -0.58348 D173 0.43931 -0.00037 0.02486 -0.03927 -0.01441 0.42490 D174 -2.70776 -0.00028 0.02688 -0.04441 -0.01753 -2.72529 D175 -1.54092 -0.00056 0.02841 -0.04525 -0.01683 -1.55775 D176 1.59520 -0.00047 0.03042 -0.05039 -0.01995 1.57525 D177 2.85742 0.00041 0.01619 -0.01911 -0.00282 2.85460 D178 0.70196 0.00076 0.00343 0.00365 0.00719 0.70914 D179 -1.23846 -0.00089 0.00140 0.00951 0.01095 -1.22752 D180 -1.35394 0.00650 0.02689 -0.03677 -0.00986 -1.36380 D181 2.77378 0.00685 0.01412 -0.01401 0.00015 2.77393 D182 0.83336 0.00521 0.01210 -0.00815 0.00391 0.83727 D183 0.79116 0.00032 0.02006 -0.02346 -0.00340 0.78776 D184 -1.36431 0.00067 0.00730 -0.00070 0.00661 -1.35769 D185 2.97846 -0.00098 0.00527 0.00516 0.01037 2.98883 D186 -1.71078 -0.00431 0.03343 -0.03151 0.00191 -1.70888 D187 0.31005 -0.00317 0.02858 -0.02575 0.00290 0.31296 D188 2.42627 -0.00373 0.03099 -0.03176 -0.00068 2.42559 D189 2.45027 0.00236 0.03862 -0.03071 0.00789 2.45815 D190 -1.81208 0.00350 0.03377 -0.02494 0.00888 -1.80320 D191 0.30414 0.00295 0.03618 -0.03096 0.00530 0.30943 D192 0.34238 0.00256 0.03332 -0.02501 0.00833 0.35071 D193 2.36322 0.00370 0.02847 -0.01925 0.00933 2.37255 D194 -1.80375 0.00314 0.03088 -0.02526 0.00575 -1.79800 D195 -0.73159 0.00008 -0.02560 0.01649 -0.00910 -0.74070 D196 -2.76756 -0.00018 -0.02269 0.01392 -0.00877 -2.77633 D197 1.39750 -0.00114 -0.02315 0.01379 -0.00944 1.38807 D198 1.43843 0.00132 -0.02311 0.01693 -0.00617 1.43227 D199 -0.59753 0.00106 -0.02020 0.01435 -0.00584 -0.60337 D200 -2.71566 0.00010 -0.02066 0.01423 -0.00650 -2.72215 D201 -2.89979 0.00098 -0.02530 0.01917 -0.00604 -2.90583 D202 1.34743 0.00072 -0.02239 0.01659 -0.00571 1.34172 D203 -0.77069 -0.00024 -0.02285 0.01646 -0.00637 -0.77707 D204 0.02203 0.00030 0.00045 0.00207 0.00250 0.02453 D205 3.13812 0.00015 0.00057 -0.00032 0.00025 3.13837 D206 -3.11554 0.00041 -0.00070 0.00544 0.00472 -3.11082 D207 0.00055 0.00026 -0.00058 0.00306 0.00247 0.00302 D208 -0.00282 -0.00003 0.00375 -0.00581 -0.00206 -0.00488 D209 -3.12402 0.00001 0.00362 -0.00383 -0.00023 -3.12425 D210 3.09588 -0.00057 -0.00263 -0.00039 -0.00298 3.09290 D211 -0.02532 -0.00052 -0.00276 0.00159 -0.00114 -0.02646 Item Value Threshold Converged? Maximum Force 0.097951 0.002500 NO RMS Force 0.011722 0.001667 NO Maximum Displacement 0.744133 0.010000 NO RMS Displacement 0.139377 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H36N7O16P3S)] Deg. of freedom 246 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 12.477549 1.661902 1.255006 2 15 0 -1.025963 -2.288265 -3.226281 3 15 0 -3.103761 -3.407445 -1.443397 4 15 0 -5.576223 -0.480277 4.204085 5 8 0 -1.586367 -3.241365 -2.019144 6 8 0 0.405898 -1.892968 -2.657593 7 8 0 -3.016227 -2.490473 -0.139016 8 8 0 -4.788855 0.465368 3.170236 9 8 0 -1.949024 -0.976147 -3.055408 10 8 0 -3.037340 -4.891051 -0.822945 11 8 0 -4.885040 -0.090628 5.602791 12 8 0 -7.007993 0.238578 4.319950 13 8 0 1.340012 0.678088 0.530906 14 8 0 -5.304175 2.589811 1.533873 15 8 0 -2.751580 0.172977 0.712555 16 8 0 -0.998175 -2.896896 -4.564902 17 8 0 -4.199371 -3.151385 -2.397564 18 8 0 -5.599947 -1.920510 3.857425 19 8 0 3.873744 1.211835 0.702490 20 8 0 9.219321 -1.804382 0.627425 21 7 0 4.485378 -0.938465 1.146769 22 7 0 8.662104 0.195140 1.554641 23 7 0 -1.463940 5.090740 -3.660318 24 7 0 -2.546917 2.345312 -0.100215 25 7 0 -0.872080 3.083660 -1.435809 26 7 0 -3.669909 5.013494 -2.940564 27 7 0 -4.402566 3.649839 -1.091946 28 6 0 2.081521 -0.992762 -1.128809 29 6 0 2.183337 -0.444305 0.339353 30 6 0 10.790401 1.158930 0.695812 31 6 0 0.579266 -1.264661 -1.361857 32 6 0 10.038599 0.551552 1.886326 33 6 0 5.857548 -0.628695 1.540606 34 6 0 -4.181600 -1.754177 0.289659 35 6 0 6.888962 -1.205143 0.559707 36 6 0 2.585394 0.060519 -2.128884 37 6 0 2.868930 -2.305137 -1.289218 38 6 0 -3.135854 1.523076 0.947667 39 6 0 -3.734647 -0.704594 1.294939 40 6 0 -4.675899 1.481674 0.974752 41 6 0 -4.906652 0.186331 1.756126 42 6 0 3.607907 0.009631 0.729068 43 6 0 8.362894 -0.978797 0.914114 44 6 0 -2.395479 4.593803 -2.817423 45 6 0 -3.127650 3.225307 -1.003261 46 6 0 -2.073124 3.658429 -1.812177 47 6 0 -1.195882 2.321139 -0.422080 48 6 0 -4.576064 4.532286 -2.084100 49 1 0 12.941197 2.017756 0.038641 50 1 0 -2.238923 -0.653189 -3.925851 51 1 0 -3.414491 -5.533382 -1.449792 52 1 0 -4.130954 -0.675158 5.789898 53 1 0 -7.689064 -0.404510 4.582131 54 1 0 1.946729 1.446587 0.499994 55 1 0 -5.347280 3.236307 0.794151 56 1 0 4.186384 -1.905149 1.149574 57 1 0 7.957531 0.917273 1.615842 58 1 0 -1.741032 5.760978 -4.361677 59 1 0 -0.501872 4.797529 -3.585682 60 1 0 1.847266 -1.229504 1.029117 61 1 0 10.869789 0.410283 -0.095197 62 1 0 10.255528 2.034509 0.314707 63 1 0 0.178295 -1.942377 -0.599444 64 1 0 0.003736 -0.337612 -1.349540 65 1 0 10.013638 1.254811 2.725296 66 1 0 10.544172 -0.359203 2.215451 67 1 0 6.036011 -1.013381 2.551598 68 1 0 5.903027 0.461721 1.585419 69 1 0 -4.668533 -1.303490 -0.579878 70 1 0 -4.879240 -2.438403 0.785432 71 1 0 6.774753 -2.290864 0.477035 72 1 0 6.710493 -0.795090 -0.443643 73 1 0 2.618887 -3.022207 -0.494139 74 1 0 2.052934 1.007508 -1.994192 75 1 0 2.421406 -0.283346 -3.153499 76 1 0 3.655994 0.254290 -2.001390 77 1 0 2.607692 -2.774292 -2.240572 78 1 0 3.948997 -2.134556 -1.282016 79 1 0 -2.752252 1.867087 1.917197 80 1 0 -3.291135 -1.213403 2.157497 81 1 0 -5.011711 1.287823 -0.055394 82 1 0 -5.882525 -0.256190 1.543363 83 1 0 -0.502983 1.718318 0.152970 84 1 0 -5.589015 4.910624 -2.208092 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0602390 0.0203612 0.0201716 808 basis functions, 1584 primitive gaussians, 808 cartesian basis functions 200 alpha electrons 200 beta electrons nuclear repulsion energy 7572.4134885581 Hartrees. NAtoms= 84 NActive= 84 NUniq= 84 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) (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) (A) (A) (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= 9.98D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -3831.27179817 A.U. after 15 cycles Convg = 0.9297D-08 -V/T = 2.0071 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.011710158 RMS 0.001688685 Step number 19 out of a maximum of 457 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 5.57D-01 RLast= 2.50D-01 DXMaxT set to 2.50D-01 Eigenvalues --- 0.00230 0.00237 0.00246 0.00250 0.00275 Eigenvalues --- 0.00345 0.00369 0.00433 0.00626 0.00736 Eigenvalues --- 0.00977 0.01167 0.01408 0.01517 0.01653 Eigenvalues --- 0.01804 0.01872 0.01890 0.02096 0.02157 Eigenvalues --- 0.02169 0.02182 0.02217 0.02220 0.02285 Eigenvalues --- 0.02314 0.02382 0.02392 0.02407 0.02423 Eigenvalues --- 0.02489 0.02547 0.02702 0.02847 0.02887 Eigenvalues --- 0.02895 0.02937 0.03070 0.03143 0.03651 Eigenvalues --- 0.03909 0.04223 0.04432 0.04441 0.04457 Eigenvalues --- 0.04829 0.04882 0.04900 0.04963 0.05070 Eigenvalues --- 0.05076 0.05126 0.05250 0.05312 0.05330 Eigenvalues --- 0.05345 0.05366 0.05399 0.05433 0.05464 Eigenvalues --- 0.05477 0.05481 0.05497 0.05541 0.05549 Eigenvalues --- 0.05579 0.05595 0.05632 0.05733 0.05761 Eigenvalues --- 0.05794 0.05846 0.06211 0.06363 0.06453 Eigenvalues --- 0.06886 0.07437 0.07518 0.08739 0.08999 Eigenvalues --- 0.09819 0.09907 0.10110 0.10243 0.10326 Eigenvalues --- 0.10878 0.11658 0.11941 0.12960 0.12968 Eigenvalues --- 0.13251 0.13307 0.13527 0.13870 0.13948 Eigenvalues --- 0.14042 0.14095 0.14201 0.14258 0.14740 Eigenvalues --- 0.15086 0.15261 0.15585 0.15701 0.15745 Eigenvalues --- 0.15866 0.15967 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16003 0.16007 Eigenvalues --- 0.16013 0.16019 0.16031 0.16063 0.16120 Eigenvalues --- 0.16195 0.16294 0.16518 0.16945 0.17379 Eigenvalues --- 0.17785 0.18103 0.18921 0.20266 0.20532 Eigenvalues --- 0.21196 0.21574 0.21619 0.21686 0.21741 Eigenvalues --- 0.21931 0.21968 0.21994 0.22017 0.22059 Eigenvalues --- 0.22074 0.22105 0.22417 0.23144 0.23524 Eigenvalues --- 0.23832 0.24186 0.24323 0.24886 0.24918 Eigenvalues --- 0.24960 0.25000 0.25003 0.25027 0.25075 Eigenvalues --- 0.25106 0.25184 0.25334 0.25931 0.25991 Eigenvalues --- 0.26302 0.26322 0.26723 0.27079 0.27117 Eigenvalues --- 0.27700 0.28039 0.29179 0.31402 0.33853 Eigenvalues --- 0.33951 0.34048 0.34095 0.34129 0.34195 Eigenvalues --- 0.34224 0.34263 0.34278 0.34297 0.34336 Eigenvalues --- 0.34376 0.34433 0.34462 0.34487 0.34529 Eigenvalues --- 0.34549 0.34572 0.34648 0.34672 0.34772 Eigenvalues --- 0.35236 0.36023 0.36395 0.36562 0.38582 Eigenvalues --- 0.39200 0.39671 0.39799 0.40850 0.41663 Eigenvalues --- 0.43194 0.43907 0.44138 0.44959 0.45637 Eigenvalues --- 0.47891 0.48597 0.49806 0.50119 0.50795 Eigenvalues --- 0.51122 0.51389 0.51650 0.52804 0.53154 Eigenvalues --- 0.53583 0.55570 0.56058 0.57003 0.59360 Eigenvalues --- 0.61086 0.61125 0.61862 0.64018 0.64567 Eigenvalues --- 0.65198 0.69596 0.70664 0.76562 0.76793 Eigenvalues --- 0.77046 0.79499 0.89485 0.93227 0.93587 Eigenvalues --- 0.94265 0.95508 0.97683 0.99013 0.99202 Eigenvalues --- 0.99620 1.00528 1.00862 1.01265 1.02232 Eigenvalues --- 5.635081000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.72880 -0.06734 0.39682 -0.14391 0.08563 Cosine: 0.892 > 0.670 Length: 1.083 GDIIS step was calculated using 5 of the last 19 vectors. Maximum step size ( 0.250) exceeded in Quadratic search. -- Step size scaled by 0.442 Iteration 1 RMS(Cart)= 0.09559679 RMS(Int)= 0.00180387 Iteration 2 RMS(Cart)= 0.00387988 RMS(Int)= 0.00002847 Iteration 3 RMS(Cart)= 0.00001003 RMS(Int)= 0.00002835 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002835 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.49070 -0.00002 0.00004 -0.00002 0.00002 3.49073 R2 2.55018 0.00002 0.00008 -0.00014 -0.00006 2.55012 R3 3.09340 -0.00056 0.00081 -0.00134 -0.00053 3.09288 R4 3.00573 0.00300 0.00031 -0.00076 -0.00045 3.00527 R5 3.04879 0.00151 0.00046 -0.00053 -0.00007 3.04872 R6 2.77932 -0.00084 0.00008 -0.00025 -0.00018 2.77914 R7 3.08295 -0.00146 0.00124 -0.00294 -0.00169 3.08125 R8 3.01760 0.00020 -0.00000 0.00053 0.00053 3.01813 R9 3.04150 0.00058 0.00020 -0.00041 -0.00021 3.04129 R10 2.78782 -0.00008 -0.00014 0.00040 0.00026 2.78808 R11 3.03713 -0.00083 0.00058 -0.00129 -0.00071 3.03642 R12 3.03884 0.00094 0.00017 -0.00004 0.00013 3.03898 R13 3.03543 0.00157 0.00022 -0.00026 -0.00004 3.03539 R14 2.79973 0.00031 -0.00025 0.00067 0.00042 2.80015 R15 2.74092 0.00204 0.00048 -0.00053 -0.00005 2.74087 R16 2.72801 0.00099 -0.00012 0.00058 0.00047 2.72848 R17 2.73289 -0.00182 0.00154 -0.00363 -0.00208 2.73081 R18 1.83801 -0.00092 0.00030 -0.00069 -0.00039 1.83762 R19 1.83971 -0.00103 0.00031 -0.00074 -0.00043 1.83928 R20 1.83734 -0.00076 0.00029 -0.00065 -0.00036 1.83699 R21 1.83815 -0.00082 0.00036 -0.00078 -0.00042 1.83773 R22 2.67759 -0.00180 -0.00038 0.00057 0.00018 2.67777 R23 1.85121 0.00116 0.00043 -0.00021 0.00022 1.85143 R24 2.62890 0.00128 0.00031 -0.00055 -0.00024 2.62866 R25 1.85829 -0.00215 -0.00193 0.00357 0.00164 1.85993 R26 2.68960 0.00035 0.00041 -0.00080 -0.00039 2.68921 R27 2.72260 -0.00108 0.00040 0.00031 0.00072 2.72331 R28 2.32726 0.00051 -0.00024 0.00060 0.00035 2.32761 R29 2.31231 0.00025 -0.00008 0.00027 0.00018 2.31249 R30 2.76050 -0.00137 0.00002 -0.00057 -0.00055 2.75995 R31 2.56566 -0.00161 0.00015 -0.00072 -0.00057 2.56508 R32 1.91216 -0.00084 0.00047 -0.00093 -0.00046 1.91170 R33 2.75912 -0.00155 0.00026 -0.00097 -0.00071 2.75841 R34 2.58963 -0.00031 0.00001 -0.00001 -0.00000 2.58963 R35 1.91007 -0.00058 0.00024 -0.00052 -0.00028 1.90979 R36 2.55301 0.00014 0.00046 -0.00080 -0.00034 2.55267 R37 1.90657 -0.00056 0.00040 -0.00083 -0.00043 1.90614 R38 1.90583 -0.00051 0.00042 -0.00084 -0.00042 1.90541 R39 2.75212 -0.00581 -0.00155 0.00066 -0.00089 2.75122 R40 2.62334 -0.00647 0.00035 -0.00384 -0.00350 2.61985 R41 2.62494 -0.00205 -0.00012 -0.00032 -0.00045 2.62449 R42 2.61474 0.00132 0.00083 -0.00100 -0.00015 2.61459 R43 2.47398 0.00226 -0.00034 0.00185 0.00152 2.47550 R44 2.54621 0.00089 0.00017 0.00028 0.00045 2.54666 R45 2.52560 0.00212 0.00025 0.00035 0.00060 2.52620 R46 2.54483 -0.00139 0.00030 -0.00101 -0.00071 2.54411 R47 2.53053 -0.00035 0.00020 -0.00045 -0.00025 2.53027 R48 2.96794 -0.00125 0.00229 -0.00452 -0.00223 2.96570 R49 2.91840 -0.00088 -0.00180 -0.00061 -0.00241 2.91598 R50 2.90516 0.00124 0.00145 -0.00169 -0.00025 2.90492 R51 2.90801 0.00101 -0.00020 0.00108 0.00088 2.90890 R52 2.91982 -0.00096 0.00039 -0.00180 -0.00140 2.91841 R53 2.07462 0.00099 -0.00010 0.00071 0.00061 2.07523 R54 2.89778 0.00002 -0.00010 0.00017 0.00006 2.89784 R55 2.06359 0.00016 0.00010 -0.00012 -0.00002 2.06357 R56 2.06834 -0.00006 0.00000 -0.00008 -0.00008 2.06826 R57 2.07126 -0.00014 0.00012 -0.00022 -0.00010 2.07116 R58 2.06215 -0.00033 -0.00058 0.00008 -0.00051 2.06164 R59 2.06929 0.00005 0.00010 -0.00022 -0.00012 2.06917 R60 2.06439 -0.00003 -0.00002 0.00004 0.00003 2.06442 R61 2.90199 0.00033 -0.00041 0.00114 0.00073 2.90272 R62 2.07176 0.00003 0.00011 -0.00028 -0.00018 2.07159 R63 2.06412 0.00003 0.00027 -0.00053 -0.00026 2.06386 R64 2.87337 -0.00125 0.00121 -0.00218 -0.00097 2.87240 R65 2.06691 0.00000 -0.00025 0.00049 0.00025 2.06716 R66 2.07066 0.00001 0.00027 -0.00048 -0.00021 2.07044 R67 2.89647 -0.00018 0.00029 -0.00053 -0.00024 2.89623 R68 2.06894 -0.00019 0.00003 -0.00033 -0.00030 2.06864 R69 2.07587 -0.00009 0.00021 -0.00034 -0.00013 2.07573 R70 2.06875 0.00011 -0.00026 0.00056 0.00031 2.06906 R71 2.06575 0.00060 0.00003 0.00039 0.00042 2.06617 R72 2.07008 -0.00022 0.00045 -0.00096 -0.00051 2.06957 R73 2.07772 0.00004 -0.00003 0.00024 0.00021 2.07793 R74 2.06441 0.00016 0.00063 -0.00074 -0.00011 2.06430 R75 2.06638 0.00041 -0.00029 0.00057 0.00028 2.06665 R76 2.91177 -0.00233 -0.00134 -0.00054 -0.00191 2.90986 R77 2.07482 0.00013 -0.00023 0.00047 0.00024 2.07506 R78 2.91535 0.00141 -0.00010 0.00259 0.00250 2.91785 R79 2.06974 -0.00018 -0.00013 0.00006 -0.00007 2.06967 R80 2.89178 0.00119 0.00146 -0.00300 -0.00153 2.89025 R81 2.08003 -0.00053 -0.00131 0.00255 0.00124 2.08127 R82 2.06441 0.00035 -0.00025 0.00072 0.00047 2.06488 R83 2.66536 -0.00036 0.00011 -0.00041 -0.00029 2.66506 R84 2.64154 -0.00126 -0.00016 -0.00049 -0.00065 2.64090 R85 2.04770 -0.00072 0.00013 -0.00030 -0.00017 2.04754 R86 2.05675 -0.00039 0.00062 -0.00127 -0.00065 2.05611 A1 1.68378 -0.00015 0.00005 -0.00024 -0.00019 1.68359 A2 1.76117 0.00025 0.00173 -0.00293 -0.00120 1.75997 A3 1.77170 0.00042 0.00173 -0.00203 -0.00030 1.77140 A4 2.02273 0.00030 -0.00006 0.00038 0.00033 2.02305 A5 1.84945 0.00349 -0.00089 0.00171 0.00083 1.85028 A6 1.99463 -0.00336 -0.00256 0.00451 0.00195 1.99658 A7 2.03059 -0.00042 0.00050 -0.00223 -0.00171 2.02888 A8 1.75059 0.00348 0.00115 -0.00030 0.00086 1.75145 A9 1.76349 -0.00285 -0.00099 0.00030 -0.00069 1.76279 A10 2.03178 0.00095 0.00200 -0.00274 -0.00073 2.03105 A11 1.78459 0.00052 -0.00094 -0.00015 -0.00108 1.78351 A12 2.05937 -0.00231 0.00043 -0.00077 -0.00031 2.05906 A13 2.02637 0.00041 -0.00181 0.00358 0.00176 2.02813 A14 1.77866 -0.00010 -0.00068 0.00114 0.00046 1.77912 A15 1.79237 -0.00017 0.00076 -0.00160 -0.00084 1.79153 A16 2.01452 0.00014 0.00068 -0.00151 -0.00083 2.01369 A17 1.78436 0.00002 -0.00052 0.00105 0.00053 1.78489 A18 2.03303 0.00002 0.00003 -0.00011 -0.00007 2.03296 A19 2.02378 0.00005 -0.00035 0.00111 0.00076 2.02454 A20 2.26261 0.00142 -0.00065 -0.00220 -0.00284 2.25977 A21 2.13491 0.01114 0.00213 -0.00405 -0.00192 2.13299 A22 2.08426 -0.00425 -0.00047 0.00134 0.00087 2.08513 A23 2.06641 -0.00228 -0.00041 -0.00247 -0.00288 2.06353 A24 1.92388 -0.00006 -0.00091 0.00077 -0.00014 1.92374 A25 1.92195 -0.00016 -0.00130 0.00182 0.00052 1.92247 A26 1.93379 -0.00019 -0.00056 0.00043 -0.00013 1.93365 A27 1.92589 0.00021 -0.00050 0.00137 0.00088 1.92677 A28 1.82196 -0.00024 0.00068 -0.00023 0.00045 1.82241 A29 1.81435 0.00120 0.00065 -0.00017 0.00047 1.81482 A30 1.90371 -0.00060 0.00043 -0.00510 -0.00475 1.89896 A31 2.14356 -0.00006 -0.00090 0.00128 0.00038 2.14394 A32 2.07076 -0.00020 0.00041 -0.00082 -0.00040 2.07037 A33 2.06805 0.00026 0.00039 -0.00036 0.00003 2.06808 A34 2.11898 -0.00010 -0.00079 0.00077 -0.00003 2.11896 A35 2.05897 -0.00010 0.00042 -0.00114 -0.00072 2.05825 A36 2.08074 0.00020 0.00033 -0.00052 -0.00020 2.08054 A37 2.08140 0.00006 -0.00005 0.00015 0.00010 2.08150 A38 2.09977 -0.00003 0.00006 -0.00021 -0.00014 2.09963 A39 2.10201 -0.00002 -0.00003 0.00003 0.00000 2.10201 A40 2.28734 -0.01171 -0.00195 -0.00700 -0.00892 2.27842 A41 2.15343 0.00803 0.00087 0.00620 0.00712 2.16054 A42 1.84126 0.00368 0.00052 0.00191 0.00244 1.84370 A43 1.81098 0.00012 0.00039 0.00054 0.00092 1.81190 A44 2.06074 0.00072 0.00009 0.00086 0.00096 2.06170 A45 1.95972 -0.00293 -0.00140 -0.00022 -0.00162 1.95810 A46 1.83963 0.00196 0.00101 -0.00168 -0.00066 1.83897 A47 1.92581 0.00058 -0.00020 0.00349 0.00330 1.92911 A48 1.94130 -0.00187 0.00070 -0.00213 -0.00143 1.93987 A49 1.91907 -0.00114 0.00066 -0.00257 -0.00190 1.91717 A50 1.90907 -0.00073 -0.00321 0.00359 0.00038 1.90945 A51 1.92706 0.00118 0.00097 -0.00074 0.00023 1.92730 A52 1.94380 0.00227 0.00489 -0.00441 0.00048 1.94428 A53 1.85660 -0.00172 -0.00178 0.00210 0.00028 1.85688 A54 1.87488 0.00050 -0.00162 0.00373 0.00212 1.87700 A55 1.98029 -0.00013 -0.00340 0.00359 0.00017 1.98046 A56 1.89412 -0.00089 0.00024 -0.00236 -0.00213 1.89199 A57 1.91123 0.00000 0.00176 -0.00253 -0.00076 1.91047 A58 1.89718 0.00007 -0.00019 0.00031 0.00013 1.89730 A59 1.91724 -0.00003 0.00001 0.00001 0.00002 1.91727 A60 1.91126 0.00003 0.00030 -0.00027 0.00002 1.91129 A61 1.90336 0.00000 0.00026 -0.00063 -0.00038 1.90299 A62 1.92580 -0.00005 -0.00033 0.00035 0.00002 1.92582 A63 1.90895 -0.00002 -0.00005 0.00023 0.00018 1.90913 A64 1.90429 -0.00813 -0.00300 0.00090 -0.00210 1.90219 A65 1.88581 0.00302 0.00041 0.00277 0.00319 1.88900 A66 1.89131 0.00357 0.00183 -0.00183 0.00000 1.89131 A67 1.93880 0.00071 -0.00004 0.00122 0.00118 1.93998 A68 1.94095 0.00155 -0.00032 -0.00185 -0.00218 1.93877 A69 1.90127 -0.00057 0.00117 -0.00114 0.00004 1.90131 A70 1.96333 -0.00039 0.00001 -0.00009 -0.00008 1.96325 A71 1.88529 0.00008 -0.00034 -0.00004 -0.00038 1.88491 A72 1.87679 0.00018 -0.00030 0.00108 0.00078 1.87757 A73 1.93010 0.00021 0.00020 0.00014 0.00034 1.93044 A74 1.91476 -0.00004 0.00009 -0.00055 -0.00046 1.91430 A75 1.89141 -0.00004 0.00034 -0.00053 -0.00019 1.89122 A76 1.95960 0.00006 0.00006 0.00017 0.00023 1.95983 A77 1.90405 0.00002 0.00001 0.00002 0.00003 1.90408 A78 1.83575 -0.00033 -0.00115 0.00082 -0.00034 1.83541 A79 1.92621 -0.00005 0.00010 -0.00008 0.00002 1.92623 A80 1.95301 0.00027 0.00052 -0.00008 0.00045 1.95346 A81 1.88144 0.00002 0.00042 -0.00086 -0.00044 1.88101 A82 1.88715 0.00060 -0.00207 0.00446 0.00238 1.88953 A83 1.91079 0.00046 0.00066 -0.00035 0.00030 1.91108 A84 1.90693 -0.00089 -0.00090 0.00020 -0.00071 1.90622 A85 1.95200 -0.00148 0.00035 0.00097 0.00131 1.95331 A86 1.89552 0.00110 0.00254 -0.00678 -0.00424 1.89129 A87 1.91087 0.00021 -0.00060 0.00148 0.00089 1.91176 A88 2.02945 0.00029 0.00154 -0.00361 -0.00207 2.02738 A89 1.92881 -0.00030 -0.00028 -0.00012 -0.00040 1.92841 A90 1.91153 -0.00018 -0.00005 -0.00026 -0.00031 1.91122 A91 1.83819 0.00003 -0.00045 0.00092 0.00047 1.83866 A92 1.88841 0.00001 -0.00019 0.00152 0.00134 1.88975 A93 1.85903 0.00016 -0.00078 0.00208 0.00131 1.86034 A94 1.93180 0.00068 0.00070 0.00055 0.00125 1.93305 A95 1.92309 -0.00005 0.00054 -0.00153 -0.00099 1.92210 A96 1.94529 -0.00026 -0.00059 -0.00001 -0.00060 1.94469 A97 1.89069 -0.00046 -0.00063 -0.00031 -0.00094 1.88975 A98 1.88391 0.00011 0.00082 -0.00020 0.00063 1.88453 A99 1.88740 -0.00004 -0.00088 0.00155 0.00066 1.88806 A100 1.94385 0.00070 0.00034 0.00112 0.00146 1.94531 A101 1.91205 0.00105 0.00064 0.00041 0.00105 1.91310 A102 1.95162 -0.00062 -0.00129 0.00020 -0.00108 1.95053 A103 1.87054 -0.00052 -0.00060 0.00076 0.00016 1.87070 A104 1.89822 -0.00023 0.00039 -0.00093 -0.00054 1.89768 A105 1.88486 -0.00041 0.00055 -0.00162 -0.00108 1.88378 A106 1.88338 0.00512 0.00518 0.00063 0.00577 1.88915 A107 1.82066 0.00109 0.00051 -0.00548 -0.00510 1.81556 A108 1.92704 -0.00134 -0.00211 0.00514 0.00306 1.93010 A109 2.01751 -0.01011 -0.00516 -0.00235 -0.00746 2.01005 A110 1.89356 0.00209 -0.00053 0.00264 0.00208 1.89564 A111 1.91994 0.00325 0.00221 -0.00039 0.00185 1.92180 A112 1.93240 -0.00242 -0.00054 0.00140 0.00089 1.93329 A113 1.86235 -0.00020 0.00052 -0.00306 -0.00256 1.85979 A114 1.90181 0.00142 -0.00217 0.00522 0.00305 1.90487 A115 1.95300 0.00108 0.00187 -0.00343 -0.00153 1.95147 A116 1.89550 0.00055 -0.00080 0.00226 0.00146 1.89696 A117 1.91822 -0.00042 0.00102 -0.00226 -0.00125 1.91697 A118 2.02311 0.00005 -0.00287 0.00754 0.00480 2.02791 A119 1.98335 0.00160 0.00580 -0.00278 0.00301 1.98636 A120 1.95913 -0.00149 -0.00312 0.00224 -0.00081 1.95832 A121 1.75426 -0.00076 0.00102 -0.00738 -0.00645 1.74781 A122 1.86838 -0.00036 -0.00115 -0.00027 -0.00139 1.86699 A123 1.85751 0.00110 0.00058 -0.00065 -0.00006 1.85745 A124 1.91969 0.00044 0.00050 0.00165 0.00213 1.92182 A125 1.90041 -0.00029 -0.00090 0.00171 0.00081 1.90123 A126 1.91916 -0.00024 -0.00027 0.00097 0.00069 1.91985 A127 1.79429 -0.00003 -0.00127 -0.00164 -0.00292 1.79138 A128 1.96761 0.00041 -0.00031 0.00179 0.00149 1.96910 A129 1.95859 -0.00029 0.00220 -0.00454 -0.00234 1.95625 A130 2.15175 0.00016 0.00101 -0.00173 -0.00052 2.15123 A131 2.07187 0.00077 -0.00037 0.00223 0.00208 2.07395 A132 2.05819 -0.00087 -0.00062 -0.00085 -0.00127 2.05692 A133 2.13493 -0.00017 0.00022 -0.00072 -0.00050 2.13443 A134 2.11676 -0.00006 -0.00048 0.00147 0.00099 2.11775 A135 2.03146 0.00023 0.00026 -0.00074 -0.00047 2.03099 A136 2.07212 0.00079 -0.00005 0.00080 0.00075 2.07287 A137 2.13059 0.00024 0.00012 -0.00008 0.00003 2.13063 A138 2.08045 -0.00103 -0.00006 -0.00072 -0.00078 2.07967 A139 2.26363 -0.00489 -0.00139 -0.00120 -0.00259 2.26104 A140 1.83099 0.00039 -0.00023 0.00024 0.00001 1.83101 A141 2.18758 0.00448 0.00150 0.00114 0.00265 2.19023 A142 2.30195 0.00246 0.00096 0.00056 0.00152 2.30347 A143 1.94842 -0.00106 -0.00026 -0.00033 -0.00059 1.94783 A144 2.03254 -0.00140 -0.00069 -0.00027 -0.00096 2.03158 A145 1.99309 -0.00314 -0.00043 -0.00242 -0.00284 1.99024 A146 2.10442 0.00147 -0.00148 0.00471 0.00327 2.10768 A147 2.18559 0.00169 0.00190 -0.00232 -0.00039 2.18521 A148 2.24493 0.00016 0.00052 -0.00075 -0.00022 2.24471 A149 2.01845 -0.00008 -0.00055 0.00106 0.00051 2.01896 A150 2.01979 -0.00008 0.00003 -0.00032 -0.00029 2.01951 D1 3.04213 -0.00001 0.00201 -0.00801 -0.00600 3.03613 D2 0.96081 -0.00004 0.00180 -0.00744 -0.00563 0.95518 D3 -1.13597 -0.00002 0.00167 -0.00755 -0.00589 -1.14186 D4 2.52220 0.00692 -0.00194 0.00345 0.00150 2.52371 D5 0.62027 0.00305 -0.00198 0.00303 0.00105 0.62132 D6 -1.59687 0.00309 -0.00392 0.00717 0.00325 -1.59362 D7 -0.97331 -0.00068 0.00018 -0.00382 -0.00363 -0.97695 D8 0.86726 0.00083 0.00239 -0.00655 -0.00415 0.86311 D9 3.12665 0.00063 0.00049 -0.00476 -0.00428 3.12237 D10 -2.40687 0.00125 -0.00302 0.03131 0.02830 -2.37857 D11 2.04341 -0.00017 -0.00523 0.03470 0.02946 2.07287 D12 -0.19486 0.00169 -0.00142 0.02885 0.02742 -0.16744 D13 -1.75016 0.00282 -0.00389 -0.00790 -0.01178 -1.76194 D14 2.70419 0.00209 -0.00296 -0.00774 -0.01070 2.69350 D15 0.49312 0.00318 -0.00110 -0.01085 -0.01197 0.48115 D16 2.55951 0.00415 0.00386 -0.00583 -0.00199 2.55752 D17 -1.91192 0.00221 0.00289 -0.00564 -0.00275 -1.91467 D18 0.33437 0.00157 -0.00000 -0.00154 -0.00153 0.33284 D19 -1.71714 0.00150 -0.00147 -0.00033 -0.00179 -1.71893 D20 2.76440 -0.00153 -0.00218 -0.00005 -0.00224 2.76216 D21 0.49751 0.00079 -0.00078 -0.00139 -0.00217 0.49534 D22 2.89225 0.00061 -0.00277 -0.00189 -0.00466 2.88760 D23 -1.54722 0.00056 -0.00331 -0.00089 -0.00420 -1.55141 D24 0.67184 0.00058 -0.00272 -0.00167 -0.00440 0.66744 D25 -1.59735 -0.00009 -0.00041 -0.00412 -0.00453 -1.60188 D26 2.83587 0.00012 -0.00088 -0.00304 -0.00392 2.83195 D27 0.61106 0.00002 -0.00004 -0.00524 -0.00528 0.60578 D28 2.70529 0.00033 -0.00026 0.00317 0.00291 2.70820 D29 -1.73857 0.00017 -0.00092 0.00423 0.00331 -1.73526 D30 0.49215 0.00025 -0.00151 0.00564 0.00413 0.49628 D31 -3.12357 -0.00146 -0.00094 0.00506 0.00412 -3.11945 D32 1.04977 0.00065 0.00062 0.00140 0.00201 1.05178 D33 -1.00780 -0.00228 -0.00203 0.00223 0.00021 -1.00758 D34 -2.88037 0.00284 0.00413 -0.00803 -0.00391 -2.88429 D35 -0.74977 0.00169 0.00365 -0.00429 -0.00064 -0.75041 D36 1.34274 0.00168 0.00276 -0.00257 0.00020 1.34295 D37 -1.64600 0.00035 -0.00915 0.01877 0.00961 -1.63639 D38 2.68338 0.00031 -0.00743 0.01896 0.01153 2.69491 D39 0.53088 0.00101 -0.00939 0.02286 0.01347 0.54435 D40 -1.78760 -0.00025 0.00188 0.01398 0.01588 -1.77172 D41 0.37832 -0.00015 -0.00056 0.01711 0.01657 0.39489 D42 2.42369 -0.00077 -0.00016 0.01708 0.01688 2.44057 D43 1.46466 -0.00112 0.00907 -0.03754 -0.02851 1.43615 D44 -2.79871 -0.00090 0.01266 -0.04398 -0.03134 -2.83005 D45 -0.68971 0.00060 0.01533 -0.04519 -0.02980 -0.71952 D46 -2.69264 0.00674 0.00752 -0.02377 -0.01619 -2.70884 D47 -0.53826 -0.00185 0.00445 -0.02925 -0.02479 -0.56304 D48 1.52373 0.00192 0.00629 -0.03026 -0.02397 1.49976 D49 2.27014 0.00112 -0.00273 0.01305 0.01031 2.28045 D50 0.14093 0.00135 -0.00504 0.01835 0.01328 0.15422 D51 -1.92941 0.00121 -0.00537 0.01996 0.01458 -1.91483 D52 -1.95883 0.00014 0.00003 0.00809 0.00812 -1.95071 D53 2.18342 0.00015 -0.00015 0.00806 0.00792 2.19134 D54 0.16913 0.00029 -0.00005 0.00863 0.00858 0.17771 D55 1.13866 0.00008 -0.00209 0.01063 0.00854 1.14721 D56 -1.00227 0.00009 -0.00226 0.01060 0.00834 -0.99393 D57 -3.01656 0.00023 -0.00216 0.01116 0.00900 -3.00756 D58 -0.05722 0.00091 0.00920 -0.00639 0.00277 -0.05445 D59 -3.14158 -0.00046 -0.00450 0.00072 -0.00375 3.13786 D60 3.12841 0.00097 0.01131 -0.00892 0.00235 3.13076 D61 0.04404 -0.00039 -0.00239 -0.00181 -0.00416 0.03988 D62 1.42331 -0.00011 0.00016 -0.01281 -0.01265 1.41067 D63 -2.72472 -0.00004 0.00017 -0.01271 -0.01254 -2.73726 D64 -0.68681 0.00005 0.00024 -0.01279 -0.01255 -0.69935 D65 -1.48044 -0.00013 0.00036 -0.00850 -0.00814 -1.48858 D66 0.65472 -0.00006 0.00038 -0.00841 -0.00803 0.64669 D67 2.69263 0.00003 0.00045 -0.00848 -0.00803 2.68459 D68 0.04267 0.00041 -0.00233 0.00853 0.00620 0.04887 D69 -3.09023 0.00018 -0.00350 0.00719 0.00369 -3.08654 D70 2.94352 0.00039 -0.00253 0.00409 0.00156 2.94509 D71 -0.18937 0.00015 -0.00370 0.00275 -0.00094 -0.19032 D72 -0.00184 0.00015 -0.00088 0.00410 0.00323 0.00139 D73 -3.13721 0.00013 -0.00141 0.00435 0.00294 -3.13428 D74 3.13490 -0.00006 0.00102 -0.00314 -0.00211 3.13278 D75 -0.00048 -0.00008 0.00049 -0.00289 -0.00240 -0.00288 D76 2.17025 0.00090 -0.00809 0.06635 0.05823 2.22848 D77 0.14058 0.00201 -0.00911 0.07423 0.06511 0.20569 D78 -2.02481 0.00338 -0.00794 0.07433 0.06640 -1.95841 D79 -0.91170 0.00065 0.00085 0.03784 0.03868 -0.87302 D80 -2.94137 0.00176 -0.00017 0.04572 0.04556 -2.89581 D81 1.17642 0.00313 0.00099 0.04583 0.04685 1.22327 D82 0.10580 -0.00031 0.00777 -0.02207 -0.01417 0.09163 D83 -3.08224 -0.00047 0.00542 -0.01795 -0.01240 -3.09464 D84 -3.08746 0.00013 0.00008 0.00281 0.00290 -3.08456 D85 0.00768 -0.00003 -0.00227 0.00692 0.00468 0.01236 D86 3.08620 -0.00046 -0.00540 0.01484 0.00962 3.09582 D87 -0.06907 0.00122 0.00042 0.01225 0.01283 -0.05624 D88 -0.00873 -0.00013 0.00175 -0.00714 -0.00541 -0.01414 D89 3.11919 0.00155 0.00757 -0.00974 -0.00220 3.11699 D90 3.11462 -0.00031 -0.00050 -0.00138 -0.00187 3.11275 D91 -0.00024 -0.00029 -0.00117 0.00085 -0.00032 -0.00056 D92 0.00557 0.00024 -0.00038 0.00391 0.00354 0.00910 D93 -3.12161 -0.00153 -0.00658 0.00659 0.00013 -3.12148 D94 -3.12033 -0.00005 0.00001 -0.00126 -0.00126 -3.12159 D95 0.01523 -0.00002 0.00052 -0.00149 -0.00098 0.01424 D96 -0.01432 -0.00003 0.00046 -0.00032 0.00014 -0.01418 D97 3.12370 -0.00004 0.00003 -0.00017 -0.00014 3.12356 D98 3.11408 -0.00011 -0.00137 0.00270 0.00134 3.11542 D99 0.02752 0.00025 0.00151 -0.00213 -0.00066 0.02686 D100 -0.00664 -0.00004 -0.00139 0.00208 0.00069 -0.00594 D101 3.13854 -0.00002 -0.00096 0.00193 0.00097 3.13951 D102 -0.95866 -0.00152 -0.00561 -0.00119 -0.00677 -0.96543 D103 -3.05292 -0.00085 -0.00437 -0.00323 -0.00760 -3.06052 D104 1.10168 -0.00012 -0.00452 -0.00069 -0.00522 1.09646 D105 1.11242 -0.00144 -0.00434 -0.00339 -0.00770 1.10472 D106 -0.98184 -0.00077 -0.00309 -0.00542 -0.00853 -0.99037 D107 -3.11043 -0.00005 -0.00325 -0.00289 -0.00615 -3.11658 D108 -3.02589 -0.00082 -0.00274 -0.00336 -0.00608 -3.03198 D109 1.16303 -0.00016 -0.00150 -0.00540 -0.00691 1.15612 D110 -0.96556 0.00057 -0.00166 -0.00286 -0.00453 -0.97008 D111 -3.05032 0.00118 -0.00414 -0.01406 -0.01819 -3.06851 D112 -0.97317 0.00019 -0.00553 -0.00933 -0.01487 -0.98803 D113 1.14760 0.00103 -0.00430 -0.01122 -0.01551 1.13208 D114 1.15729 -0.00003 -0.00482 -0.01591 -0.02073 1.13655 D115 -3.04874 -0.00102 -0.00622 -0.01118 -0.01741 -3.06615 D116 -0.92798 -0.00018 -0.00498 -0.01307 -0.01805 -0.94603 D117 -0.96162 -0.00030 -0.00440 -0.01566 -0.02006 -0.98168 D118 1.11554 -0.00129 -0.00580 -0.01093 -0.01673 1.09880 D119 -3.04689 -0.00045 -0.00456 -0.01282 -0.01738 -3.06427 D120 -0.95268 -0.00132 -0.01041 0.00873 -0.00168 -0.95436 D121 -3.04353 -0.00114 -0.01042 0.00975 -0.00067 -3.04420 D122 1.14420 -0.00089 -0.00929 0.00884 -0.00045 1.14376 D123 1.06923 0.00074 -0.00890 0.00722 -0.00168 1.06755 D124 -1.02162 0.00091 -0.00891 0.00824 -0.00067 -1.02229 D125 -3.11708 0.00117 -0.00778 0.00733 -0.00045 -3.11753 D126 -3.10585 -0.00016 -0.01185 0.00955 -0.00230 -3.10815 D127 1.08649 0.00002 -0.01186 0.01057 -0.00129 1.08520 D128 -1.00897 0.00027 -0.01072 0.00966 -0.00107 -1.01003 D129 0.86133 0.00019 0.00847 0.00333 0.01179 0.87312 D130 2.92764 0.00064 0.00835 0.00521 0.01356 2.94121 D131 -1.26654 0.00043 0.00863 0.00358 0.01222 -1.25433 D132 -1.16363 -0.00068 0.00876 0.00444 0.01321 -1.15043 D133 0.90268 -0.00022 0.00864 0.00633 0.01498 0.91765 D134 2.99168 -0.00044 0.00892 0.00470 0.01363 3.00531 D135 3.00548 0.00046 0.00940 0.00578 0.01518 3.02066 D136 -1.21139 0.00091 0.00928 0.00767 0.01695 -1.19445 D137 0.87761 0.00070 0.00956 0.00604 0.01560 0.89321 D138 -0.39307 -0.00128 -0.00277 -0.02876 -0.03154 -0.42461 D139 2.69398 0.00000 0.01022 -0.03567 -0.02541 2.66857 D140 1.75006 0.00028 -0.00002 -0.03058 -0.03063 1.71943 D141 -1.44608 0.00156 0.01297 -0.03748 -0.02449 -1.47057 D142 -2.41409 -0.00095 -0.00076 -0.03300 -0.03379 -2.44788 D143 0.67296 0.00033 0.01223 -0.03990 -0.02766 0.64530 D144 3.08311 0.00002 0.00124 -0.00349 -0.00225 3.08086 D145 0.97346 0.00004 0.00153 -0.00348 -0.00195 0.97152 D146 -1.11188 -0.00003 0.00092 -0.00256 -0.00164 -1.11352 D147 -1.11010 0.00003 0.00129 -0.00366 -0.00237 -1.11247 D148 3.06344 0.00005 0.00158 -0.00365 -0.00206 3.06138 D149 0.97810 -0.00002 0.00098 -0.00273 -0.00175 0.97635 D150 0.98702 -0.00003 0.00119 -0.00356 -0.00237 0.98465 D151 -1.12262 -0.00001 0.00148 -0.00355 -0.00207 -1.12469 D152 3.07522 -0.00007 0.00087 -0.00263 -0.00176 3.07346 D153 -3.10295 -0.00001 0.00135 0.00217 0.00351 -3.09944 D154 -1.00930 -0.00000 0.00164 0.00071 0.00235 -1.00695 D155 1.03350 -0.00009 0.00049 0.00302 0.00351 1.03702 D156 -0.97459 0.00002 0.00147 0.00225 0.00373 -0.97086 D157 1.11907 0.00003 0.00176 0.00080 0.00256 1.12163 D158 -3.12132 -0.00006 0.00062 0.00311 0.00373 -3.11759 D159 1.12052 0.00019 0.00242 0.00107 0.00349 1.12400 D160 -3.06901 0.00020 0.00271 -0.00039 0.00232 -3.06669 D161 -1.02621 0.00011 0.00157 0.00192 0.00349 -1.02272 D162 1.01336 0.00137 0.00519 0.02944 0.03463 1.04799 D163 3.08853 0.00021 0.00672 0.02428 0.03099 3.11952 D164 -1.07408 0.00074 0.00865 0.02078 0.02943 -1.04465 D165 -1.09173 0.00130 0.00553 0.02634 0.03188 -1.05985 D166 0.98344 0.00015 0.00707 0.02118 0.02824 1.01168 D167 3.10402 0.00068 0.00899 0.01768 0.02667 3.13069 D168 3.08070 0.00125 0.00434 0.02842 0.03277 3.11347 D169 -1.12731 0.00009 0.00587 0.02325 0.02912 -1.09819 D170 0.99327 0.00062 0.00780 0.01975 0.02756 1.02083 D171 2.56670 -0.00062 0.00460 -0.03403 -0.02943 2.53727 D172 -0.58348 -0.00039 0.00576 -0.03272 -0.02696 -0.61044 D173 0.42490 -0.00045 0.00432 -0.03226 -0.02795 0.39696 D174 -2.72529 -0.00021 0.00547 -0.03095 -0.02547 -2.75076 D175 -1.55775 -0.00065 0.00550 -0.03576 -0.03026 -1.58801 D176 1.57525 -0.00041 0.00666 -0.03444 -0.02778 1.54746 D177 2.85460 0.00233 0.00433 0.02349 0.02783 2.88244 D178 0.70914 0.00086 -0.00197 0.02805 0.02608 0.73522 D179 -1.22752 0.00008 -0.00264 0.03179 0.02913 -1.19838 D180 -1.36380 0.00386 0.00819 0.01924 0.02746 -1.33634 D181 2.77393 0.00240 0.00190 0.02380 0.02571 2.79963 D182 0.83727 0.00161 0.00122 0.02754 0.02876 0.86603 D183 0.78776 0.00171 0.00543 0.02069 0.02616 0.81393 D184 -1.35769 0.00024 -0.00086 0.02525 0.02441 -1.33329 D185 2.98883 -0.00054 -0.00154 0.02899 0.02746 3.01630 D186 -1.70888 -0.00101 0.00458 -0.00158 0.00300 -1.70588 D187 0.31296 -0.00117 0.00310 0.00024 0.00334 0.31630 D188 2.42559 -0.00132 0.00478 -0.00532 -0.00053 2.42506 D189 2.45815 0.00145 0.00376 0.00073 0.00449 2.46264 D190 -1.80320 0.00129 0.00228 0.00255 0.00483 -1.79837 D191 0.30943 0.00114 0.00396 -0.00301 0.00096 0.31039 D192 0.35071 0.00034 0.00283 0.00168 0.00451 0.35522 D193 2.37255 0.00018 0.00135 0.00350 0.00485 2.37740 D194 -1.79800 0.00003 0.00303 -0.00206 0.00098 -1.79703 D195 -0.74070 0.00035 -0.00159 -0.01718 -0.01875 -0.75945 D196 -2.77633 -0.00002 -0.00116 -0.01897 -0.02007 -2.79641 D197 1.38807 -0.00035 -0.00112 -0.01775 -0.01886 1.36921 D198 1.43227 0.00075 -0.00124 -0.01437 -0.01561 1.41665 D199 -0.60337 0.00038 -0.00081 -0.01616 -0.01693 -0.62030 D200 -2.72215 0.00005 -0.00077 -0.01494 -0.01572 -2.73787 D201 -2.90583 0.00041 -0.00191 -0.01774 -0.01965 -2.92547 D202 1.34172 0.00004 -0.00148 -0.01953 -0.02097 1.32075 D203 -0.77707 -0.00029 -0.00145 -0.01831 -0.01975 -0.79682 D204 0.02453 0.00016 -0.00058 0.00342 0.00282 0.02735 D205 3.13837 0.00014 0.00013 0.00110 0.00122 3.13959 D206 -3.11082 0.00013 -0.00110 0.00366 0.00253 -3.10829 D207 0.00302 0.00011 -0.00040 0.00134 0.00093 0.00395 D208 -0.00488 0.00021 0.00221 -0.00506 -0.00285 -0.00773 D209 -3.12425 0.00017 0.00163 -0.00321 -0.00161 -3.12585 D210 3.09290 -0.00026 -0.00014 -0.00126 -0.00135 3.09156 D211 -0.02646 -0.00030 -0.00072 0.00059 -0.00010 -0.02657 Item Value Threshold Converged? Maximum Force 0.011710 0.002500 NO RMS Force 0.001689 0.001667 NO Maximum Displacement 0.425348 0.010000 NO RMS Displacement 0.097829 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H36N7O16P3S)] Deg. of freedom 246 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 12.501054 1.695770 1.149788 2 15 0 -0.976786 -2.448832 -3.178128 3 15 0 -3.054263 -3.497749 -1.357589 4 15 0 -5.515567 -0.447090 4.204566 5 8 0 -1.534916 -3.349020 -1.930380 6 8 0 0.449501 -2.018317 -2.621811 7 8 0 -2.977306 -2.533999 -0.086343 8 8 0 -4.772846 0.497347 3.137688 9 8 0 -1.910471 -1.137492 -3.071387 10 8 0 -2.986397 -4.957012 -0.682275 11 8 0 -4.817655 -0.003681 5.583868 12 8 0 -6.967134 0.230338 4.323384 13 8 0 1.349142 0.746674 0.404048 14 8 0 -5.371920 2.557240 1.430117 15 8 0 -2.757115 0.186781 0.666786 16 8 0 -0.941547 -3.117286 -4.487616 17 8 0 -4.144524 -3.278669 -2.327177 18 8 0 -5.498320 -1.895215 3.891048 19 8 0 3.893659 1.284914 0.534916 20 8 0 9.204501 -1.770497 0.841532 21 7 0 4.475804 -0.820278 1.184996 22 7 0 8.658321 0.324285 1.534951 23 7 0 -1.647245 5.192274 -3.688184 24 7 0 -2.606351 2.362356 -0.161359 25 7 0 -0.978284 3.130761 -1.534552 26 7 0 -3.824820 5.102080 -2.886339 27 7 0 -4.492053 3.693363 -1.046714 28 6 0 2.107090 -1.030200 -1.132806 29 6 0 2.194105 -0.385659 0.295465 30 6 0 10.818898 1.150122 0.616106 31 6 0 0.609426 -1.326402 -1.357155 32 6 0 10.033061 0.698036 1.852883 33 6 0 5.844595 -0.487862 1.570964 34 6 0 -4.146153 -1.783648 0.307953 35 6 0 6.885228 -1.150925 0.656151 36 6 0 2.609861 -0.045030 -2.200371 37 6 0 2.903893 -2.345638 -1.197906 38 6 0 -3.169052 1.530113 0.892368 39 6 0 -3.710936 -0.701102 1.282174 40 6 0 -4.706680 1.450413 0.913062 41 6 0 -4.899213 0.174864 1.734730 42 6 0 3.614186 0.092827 0.668912 43 6 0 8.354785 -0.907511 1.016814 44 6 0 -2.547523 4.677115 -2.822850 45 6 0 -3.215681 3.266118 -1.018057 46 6 0 -2.190337 3.716584 -1.853976 47 6 0 -1.266704 2.344560 -0.527209 48 6 0 -4.700018 4.601112 -2.008778 49 1 0 12.997816 1.890777 -0.089671 50 1 0 -2.220088 -0.872541 -3.954306 51 1 0 -3.359393 -5.623383 -1.285719 52 1 0 -4.045828 -0.562770 5.775354 53 1 0 -7.624463 -0.425325 4.612784 54 1 0 1.954049 1.512014 0.313354 55 1 0 -5.404699 3.188732 0.675891 56 1 0 4.167424 -1.779884 1.271302 57 1 0 7.963864 1.057775 1.502268 58 1 0 -1.947891 5.881995 -4.360002 59 1 0 -0.683854 4.896441 -3.656121 60 1 0 1.852067 -1.125699 1.031207 61 1 0 10.903961 0.311395 -0.077974 62 1 0 10.305173 1.980342 0.121437 63 1 0 0.209652 -1.967064 -0.562819 64 1 0 0.028176 -0.403906 -1.394168 65 1 0 10.002094 1.495534 2.602530 66 1 0 10.517482 -0.174069 2.298081 67 1 0 6.006305 -0.787828 2.612887 68 1 0 5.897418 0.602069 1.525786 69 1 0 -4.627450 -1.364106 -0.580269 70 1 0 -4.846026 -2.450716 0.823322 71 1 0 6.762039 -2.238637 0.661008 72 1 0 6.725706 -0.821860 -0.379619 73 1 0 2.643471 -3.015293 -0.365530 74 1 0 2.069587 0.905152 -2.136674 75 1 0 2.454713 -0.461348 -3.199404 76 1 0 3.677961 0.164747 -2.079740 77 1 0 2.664855 -2.873676 -2.123828 78 1 0 3.982754 -2.167359 -1.180830 79 1 0 -2.796619 1.890798 1.860337 80 1 0 -3.248004 -1.177915 2.152721 81 1 0 -5.030050 1.212033 -0.112414 82 1 0 -5.867800 -0.293891 1.544788 83 1 0 -0.554347 1.727638 0.007532 84 1 0 -5.715462 4.984502 -2.084439 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0593658 0.0203881 0.0200095 808 basis functions, 1584 primitive gaussians, 808 cartesian basis functions 200 alpha electrons 200 beta electrons nuclear repulsion energy 7555.5914213206 Hartrees. NAtoms= 84 NActive= 84 NUniq= 84 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) (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) (A) (A) (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= 9.98D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -3831.27321031 A.U. after 13 cycles Convg = 0.2728D-08 -V/T = 2.0071 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.007594572 RMS 0.001032325 Step number 20 out of a maximum of 457 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.03D+00 RLast= 2.50D-01 DXMaxT set to 3.54D-01 Eigenvalues --- 0.00230 0.00236 0.00241 0.00251 0.00279 Eigenvalues --- 0.00346 0.00378 0.00443 0.00603 0.00719 Eigenvalues --- 0.01034 0.01129 0.01405 0.01613 0.01654 Eigenvalues --- 0.01817 0.01873 0.01891 0.02100 0.02146 Eigenvalues --- 0.02170 0.02180 0.02217 0.02220 0.02297 Eigenvalues --- 0.02316 0.02382 0.02401 0.02411 0.02427 Eigenvalues --- 0.02493 0.02581 0.02694 0.02862 0.02887 Eigenvalues --- 0.02896 0.02976 0.03060 0.03132 0.03661 Eigenvalues --- 0.03923 0.04246 0.04437 0.04444 0.04455 Eigenvalues --- 0.04816 0.04841 0.04913 0.04992 0.05071 Eigenvalues --- 0.05084 0.05142 0.05254 0.05316 0.05324 Eigenvalues --- 0.05341 0.05372 0.05417 0.05457 0.05469 Eigenvalues --- 0.05477 0.05490 0.05505 0.05547 0.05551 Eigenvalues --- 0.05588 0.05594 0.05677 0.05706 0.05763 Eigenvalues --- 0.05814 0.05853 0.06211 0.06345 0.06477 Eigenvalues --- 0.06998 0.07448 0.07626 0.08734 0.08987 Eigenvalues --- 0.09818 0.09909 0.10060 0.10229 0.10337 Eigenvalues --- 0.10878 0.11666 0.11899 0.12961 0.12970 Eigenvalues --- 0.13245 0.13294 0.13528 0.13907 0.13968 Eigenvalues --- 0.14076 0.14099 0.14249 0.14272 0.14749 Eigenvalues --- 0.15146 0.15324 0.15556 0.15707 0.15757 Eigenvalues --- 0.15878 0.15987 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16003 0.16008 Eigenvalues --- 0.16014 0.16018 0.16035 0.16061 0.16111 Eigenvalues --- 0.16256 0.16498 0.16517 0.17103 0.17554 Eigenvalues --- 0.17766 0.18103 0.18866 0.20320 0.20547 Eigenvalues --- 0.21413 0.21573 0.21684 0.21732 0.21810 Eigenvalues --- 0.21907 0.21961 0.21986 0.22017 0.22062 Eigenvalues --- 0.22080 0.22105 0.22414 0.23147 0.23519 Eigenvalues --- 0.23845 0.24167 0.24283 0.24885 0.24897 Eigenvalues --- 0.24975 0.25000 0.25002 0.25051 0.25077 Eigenvalues --- 0.25138 0.25186 0.25529 0.25897 0.26008 Eigenvalues --- 0.26300 0.26516 0.26759 0.27081 0.27105 Eigenvalues --- 0.27732 0.28039 0.29463 0.32922 0.33848 Eigenvalues --- 0.33940 0.34015 0.34054 0.34118 0.34176 Eigenvalues --- 0.34205 0.34264 0.34286 0.34294 0.34324 Eigenvalues --- 0.34349 0.34433 0.34461 0.34488 0.34538 Eigenvalues --- 0.34561 0.34572 0.34644 0.34672 0.34764 Eigenvalues --- 0.35179 0.35979 0.36355 0.36478 0.38585 Eigenvalues --- 0.39245 0.39794 0.39832 0.41034 0.42275 Eigenvalues --- 0.43208 0.43639 0.44136 0.44328 0.45365 Eigenvalues --- 0.47822 0.48256 0.50006 0.50106 0.50797 Eigenvalues --- 0.51015 0.51320 0.51763 0.52693 0.53127 Eigenvalues --- 0.53896 0.55469 0.56145 0.56420 0.59060 Eigenvalues --- 0.61086 0.61126 0.61863 0.64019 0.64566 Eigenvalues --- 0.65186 0.69584 0.70616 0.76562 0.76791 Eigenvalues --- 0.77046 0.79323 0.89444 0.93231 0.93592 Eigenvalues --- 0.94284 0.95462 0.97680 0.98824 0.99166 Eigenvalues --- 0.99545 1.00487 1.00759 1.01254 1.02218 Eigenvalues --- 4.614961000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.207 < 0.560 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.72821 -0.66007 -0.14404 0.25741 -0.02988 DIIS coeff's: -0.15163 Cosine: 0.777 > 0.620 Length: 1.062 GDIIS step was calculated using 6 of the last 20 vectors. Maximum step size ( 0.354) exceeded in Quadratic search. -- Step size scaled by 0.543 Iteration 1 RMS(Cart)= 0.11993258 RMS(Int)= 0.00261778 Iteration 2 RMS(Cart)= 0.00567480 RMS(Int)= 0.00006387 Iteration 3 RMS(Cart)= 0.00002054 RMS(Int)= 0.00006365 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006365 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.49073 -0.00002 0.00022 -0.00014 0.00008 3.49080 R2 2.55012 0.00006 -0.00001 0.00006 0.00004 2.55016 R3 3.09288 0.00011 0.00017 -0.00149 -0.00132 3.09156 R4 3.00527 0.00259 -0.00079 0.00045 -0.00034 3.00494 R5 3.04872 0.00150 -0.00062 0.00023 -0.00039 3.04833 R6 2.77914 -0.00072 0.00017 -0.00056 -0.00039 2.77875 R7 3.08125 -0.00126 -0.00055 -0.00328 -0.00383 3.07743 R8 3.01813 0.00015 0.00048 0.00023 0.00071 3.01883 R9 3.04129 0.00064 -0.00050 -0.00005 -0.00055 3.04074 R10 2.78808 -0.00021 0.00031 0.00011 0.00042 2.78850 R11 3.03642 -0.00041 0.00003 -0.00146 -0.00143 3.03499 R12 3.03898 0.00095 -0.00014 0.00018 0.00004 3.03901 R13 3.03539 0.00147 -0.00038 0.00047 0.00008 3.03548 R14 2.80015 0.00010 0.00024 0.00046 0.00070 2.80085 R15 2.74087 0.00190 -0.00035 0.00043 0.00008 2.74095 R16 2.72848 0.00047 0.00042 0.00026 0.00068 2.72916 R17 2.73081 -0.00127 -0.00079 -0.00361 -0.00440 2.72641 R18 1.83762 -0.00074 0.00037 -0.00099 -0.00062 1.83699 R19 1.83928 -0.00082 0.00043 -0.00111 -0.00069 1.83859 R20 1.83699 -0.00060 0.00035 -0.00089 -0.00053 1.83645 R21 1.83773 -0.00062 0.00039 -0.00099 -0.00059 1.83714 R22 2.67777 -0.00124 0.00239 -0.00139 0.00100 2.67877 R23 1.85143 0.00082 -0.00043 0.00067 0.00024 1.85167 R24 2.62866 0.00006 -0.00112 -0.00075 -0.00186 2.62680 R25 1.85993 -0.00081 0.00130 0.00288 0.00418 1.86411 R26 2.68921 -0.00026 -0.00096 -0.00093 -0.00181 2.68739 R27 2.72331 -0.00049 -0.00009 -0.00033 -0.00051 2.72281 R28 2.32761 0.00021 -0.00022 0.00075 0.00053 2.32814 R29 2.31249 0.00016 -0.00003 0.00027 0.00024 2.31273 R30 2.75995 -0.00122 0.00063 -0.00181 -0.00118 2.75877 R31 2.56508 -0.00113 0.00052 -0.00146 -0.00093 2.56415 R32 1.91170 -0.00056 0.00039 -0.00119 -0.00080 1.91090 R33 2.75841 -0.00121 0.00087 -0.00211 -0.00124 2.75716 R34 2.58963 -0.00038 0.00030 -0.00040 -0.00011 2.58952 R35 1.90979 -0.00035 0.00031 -0.00062 -0.00031 1.90948 R36 2.55267 -0.00002 0.00019 -0.00080 -0.00061 2.55205 R37 1.90614 -0.00033 0.00024 -0.00072 -0.00048 1.90566 R38 1.90541 -0.00029 0.00022 -0.00070 -0.00047 1.90494 R39 2.75122 -0.00346 0.00013 0.00021 0.00034 2.75156 R40 2.61985 -0.00361 -0.00084 -0.00292 -0.00372 2.61612 R41 2.62449 -0.00136 0.00015 -0.00086 -0.00068 2.62381 R42 2.61459 0.00048 0.00054 -0.00159 -0.00108 2.61351 R43 2.47550 0.00131 0.00063 0.00117 0.00178 2.47728 R44 2.54666 0.00057 0.00015 0.00037 0.00051 2.54717 R45 2.52620 0.00096 -0.00007 0.00002 -0.00005 2.52615 R46 2.54411 -0.00029 0.00005 -0.00022 -0.00017 2.54394 R47 2.53027 0.00005 0.00001 0.00005 0.00006 2.53033 R48 2.96570 -0.00097 0.00091 -0.00596 -0.00504 2.96066 R49 2.91598 -0.00073 -0.00093 -0.00377 -0.00471 2.91128 R50 2.90492 0.00116 0.00037 0.00023 0.00060 2.90552 R51 2.90890 0.00051 -0.00100 0.00182 0.00082 2.90971 R52 2.91841 -0.00102 -0.00108 -0.00168 -0.00276 2.91565 R53 2.07523 0.00077 -0.00137 0.00265 0.00128 2.07651 R54 2.89784 0.00006 -0.00022 0.00037 0.00014 2.89799 R55 2.06357 0.00010 -0.00012 0.00008 -0.00004 2.06352 R56 2.06826 -0.00001 -0.00005 0.00001 -0.00004 2.06822 R57 2.07116 -0.00012 0.00011 -0.00025 -0.00014 2.07102 R58 2.06164 -0.00006 -0.00045 0.00020 -0.00024 2.06139 R59 2.06917 0.00006 -0.00006 0.00004 -0.00002 2.06915 R60 2.06442 0.00003 0.00005 0.00010 0.00015 2.06457 R61 2.90272 0.00024 -0.00010 0.00124 0.00113 2.90385 R62 2.07159 0.00006 -0.00019 0.00005 -0.00013 2.07145 R63 2.06386 0.00007 -0.00012 -0.00022 -0.00034 2.06351 R64 2.87240 -0.00116 -0.00021 -0.00279 -0.00300 2.86940 R65 2.06716 -0.00021 -0.00007 -0.00001 -0.00008 2.06707 R66 2.07044 0.00010 0.00005 -0.00015 -0.00009 2.07035 R67 2.89623 -0.00021 0.00045 -0.00072 -0.00027 2.89597 R68 2.06864 -0.00017 -0.00013 -0.00040 -0.00053 2.06811 R69 2.07573 -0.00003 0.00009 -0.00028 -0.00019 2.07555 R70 2.06906 -0.00005 -0.00002 0.00021 0.00019 2.06925 R71 2.06617 0.00037 0.00003 0.00068 0.00071 2.06688 R72 2.06957 -0.00016 -0.00015 -0.00069 -0.00083 2.06874 R73 2.07793 -0.00013 0.00013 -0.00018 -0.00006 2.07787 R74 2.06430 0.00033 0.00005 0.00036 0.00041 2.06471 R75 2.06665 0.00041 -0.00034 0.00099 0.00066 2.06731 R76 2.90986 -0.00110 -0.00144 0.00234 0.00105 2.91091 R77 2.07506 0.00004 0.00023 0.00033 0.00055 2.07561 R78 2.91785 0.00145 0.00208 0.00314 0.00507 2.92292 R79 2.06967 -0.00016 0.00002 -0.00009 -0.00007 2.06960 R80 2.89025 0.00139 0.00100 0.00085 0.00186 2.89211 R81 2.08127 -0.00034 0.00074 0.00144 0.00219 2.08346 R82 2.06488 0.00018 -0.00001 0.00073 0.00072 2.06560 R83 2.66506 0.00004 -0.00013 0.00035 0.00022 2.66528 R84 2.64090 -0.00049 -0.00035 0.00019 -0.00016 2.64073 R85 2.04754 -0.00041 0.00048 -0.00059 -0.00010 2.04743 R86 2.05611 -0.00022 0.00023 -0.00107 -0.00084 2.05527 A1 1.68359 -0.00012 0.00017 -0.00057 -0.00040 1.68318 A2 1.75997 0.00053 0.00031 -0.00180 -0.00149 1.75848 A3 1.77140 0.00104 0.00174 0.00074 0.00248 1.77388 A4 2.02305 -0.00008 -0.00154 0.00226 0.00072 2.02377 A5 1.85028 0.00166 -0.00145 0.00202 0.00059 1.85087 A6 1.99658 -0.00235 0.00144 -0.00103 0.00042 1.99700 A7 2.02888 -0.00027 -0.00046 -0.00196 -0.00241 2.02647 A8 1.75145 0.00180 0.00237 0.00157 0.00395 1.75540 A9 1.76279 -0.00141 -0.00073 -0.00072 -0.00146 1.76134 A10 2.03105 0.00071 -0.00016 -0.00075 -0.00089 2.03015 A11 1.78351 0.00006 -0.00130 -0.00162 -0.00291 1.78060 A12 2.05906 -0.00112 -0.00017 -0.00083 -0.00097 2.05808 A13 2.02813 0.00005 0.00001 0.00220 0.00221 2.03034 A14 1.77912 -0.00010 0.00019 0.00034 0.00053 1.77965 A15 1.79153 -0.00011 -0.00048 -0.00103 -0.00150 1.79003 A16 2.01369 0.00028 0.00020 0.00011 0.00031 2.01400 A17 1.78489 -0.00003 -0.00008 0.00070 0.00062 1.78551 A18 2.03296 -0.00007 -0.00038 -0.00038 -0.00076 2.03220 A19 2.02454 -0.00001 0.00047 0.00025 0.00073 2.02527 A20 2.25977 0.00025 0.00485 -0.00572 -0.00087 2.25890 A21 2.13299 0.00759 -0.00054 0.00079 0.00025 2.13324 A22 2.08513 -0.00210 0.00038 -0.00075 -0.00037 2.08476 A23 2.06353 -0.00169 0.00162 -0.00525 -0.00363 2.05990 A24 1.92374 -0.00009 -0.00084 0.00089 0.00006 1.92380 A25 1.92247 -0.00012 -0.00012 0.00127 0.00114 1.92361 A26 1.93365 -0.00020 -0.00007 -0.00012 -0.00019 1.93347 A27 1.92677 0.00017 0.00039 0.00142 0.00182 1.92858 A28 1.82241 0.00005 0.00018 0.00273 0.00292 1.82533 A29 1.81482 0.00069 -0.00249 0.00338 0.00089 1.81571 A30 1.89896 -0.00011 -0.00235 -0.00005 -0.00302 1.89594 A31 2.14394 -0.00012 -0.00044 0.00004 -0.00040 2.14354 A32 2.07037 -0.00018 0.00038 -0.00111 -0.00072 2.06965 A33 2.06808 0.00029 0.00000 0.00110 0.00111 2.06919 A34 2.11896 -0.00026 -0.00066 0.00002 -0.00065 2.11831 A35 2.05825 0.00006 0.00024 -0.00048 -0.00024 2.05801 A36 2.08054 0.00020 0.00002 0.00064 0.00065 2.08120 A37 2.08150 0.00009 -0.00017 0.00050 0.00029 2.08179 A38 2.09963 -0.00006 0.00009 -0.00049 -0.00044 2.09919 A39 2.10201 -0.00002 0.00010 -0.00007 -0.00001 2.10200 A40 2.27842 -0.00638 -0.00443 -0.00433 -0.00898 2.26944 A41 2.16054 0.00426 0.00365 0.00383 0.00726 2.16780 A42 1.84370 0.00211 0.00135 0.00091 0.00219 1.84588 A43 1.81190 0.00021 0.00069 0.00062 0.00130 1.81320 A44 2.06170 0.00038 0.00037 0.00041 0.00077 2.06247 A45 1.95810 -0.00134 -0.00101 0.00132 0.00032 1.95842 A46 1.83897 0.00147 -0.00032 -0.00187 -0.00217 1.83680 A47 1.92911 0.00029 0.00319 0.00286 0.00605 1.93516 A48 1.93987 -0.00145 -0.00237 -0.00095 -0.00332 1.93655 A49 1.91717 -0.00072 -0.00096 -0.00176 -0.00271 1.91446 A50 1.90945 -0.00063 0.00055 -0.00160 -0.00106 1.90839 A51 1.92730 0.00102 -0.00016 0.00300 0.00285 1.93015 A52 1.94428 0.00200 0.00410 -0.00404 0.00006 1.94435 A53 1.85688 -0.00126 -0.00121 0.00058 -0.00067 1.85621 A54 1.87700 0.00028 -0.00424 0.00714 0.00291 1.87990 A55 1.98046 -0.00050 -0.00132 0.00451 0.00315 1.98361 A56 1.89199 -0.00063 -0.00050 -0.00331 -0.00386 1.88813 A57 1.91047 0.00015 0.00316 -0.00463 -0.00148 1.90899 A58 1.89730 0.00008 -0.00032 0.00057 0.00025 1.89755 A59 1.91727 -0.00003 0.00006 -0.00016 -0.00010 1.91716 A60 1.91129 0.00001 0.00009 0.00010 0.00019 1.91148 A61 1.90299 -0.00002 -0.00013 -0.00043 -0.00056 1.90243 A62 1.92582 -0.00001 -0.00008 0.00043 0.00035 1.92618 A63 1.90913 -0.00003 0.00037 -0.00050 -0.00013 1.90899 A64 1.90219 -0.00582 0.00082 -0.00724 -0.00643 1.89576 A65 1.88900 0.00209 0.00115 0.00261 0.00370 1.89270 A66 1.89131 0.00275 -0.00162 0.00732 0.00568 1.89699 A67 1.93998 0.00053 0.00116 -0.00030 0.00083 1.94081 A68 1.93877 0.00094 -0.00155 -0.00249 -0.00402 1.93475 A69 1.90131 -0.00038 0.00012 0.00045 0.00056 1.90187 A70 1.96325 -0.00027 0.00046 -0.00073 -0.00027 1.96298 A71 1.88491 0.00007 -0.00095 0.00108 0.00012 1.88503 A72 1.87757 0.00010 0.00026 -0.00000 0.00026 1.87783 A73 1.93044 0.00017 0.00023 0.00073 0.00096 1.93140 A74 1.91430 -0.00003 -0.00007 -0.00062 -0.00069 1.91362 A75 1.89122 -0.00003 0.00004 -0.00045 -0.00041 1.89081 A76 1.95983 0.00005 0.00010 0.00021 0.00031 1.96014 A77 1.90408 -0.00000 -0.00016 0.00010 -0.00006 1.90403 A78 1.83541 -0.00022 -0.00051 -0.00028 -0.00079 1.83463 A79 1.92623 -0.00004 0.00014 -0.00000 0.00014 1.92638 A80 1.95346 0.00016 0.00082 -0.00007 0.00076 1.95421 A81 1.88101 0.00004 -0.00046 0.00002 -0.00044 1.88057 A82 1.88953 -0.00137 0.00139 0.00044 0.00181 1.89134 A83 1.91108 0.00058 0.00137 -0.00279 -0.00145 1.90963 A84 1.90622 0.00014 -0.00174 0.00244 0.00070 1.90692 A85 1.95331 -0.00075 0.00080 -0.00122 -0.00045 1.95286 A86 1.89129 0.00141 -0.00172 -0.00176 -0.00348 1.88781 A87 1.91176 -0.00001 -0.00013 0.00299 0.00287 1.91463 A88 2.02738 0.00015 -0.00198 -0.00135 -0.00334 2.02405 A89 1.92841 -0.00021 0.00017 -0.00094 -0.00079 1.92762 A90 1.91122 -0.00018 0.00009 -0.00106 -0.00097 1.91025 A91 1.83866 0.00003 -0.00024 0.00088 0.00063 1.83929 A92 1.88975 0.00008 0.00161 0.00098 0.00258 1.89233 A93 1.86034 0.00014 0.00059 0.00188 0.00246 1.86279 A94 1.93305 0.00030 0.00099 -0.00039 0.00059 1.93364 A95 1.92210 0.00010 -0.00138 0.00070 -0.00068 1.92142 A96 1.94469 -0.00003 0.00190 -0.00136 0.00054 1.94523 A97 1.88975 -0.00031 -0.00096 -0.00025 -0.00122 1.88854 A98 1.88453 0.00004 -0.00017 0.00026 0.00009 1.88462 A99 1.88806 -0.00012 -0.00045 0.00110 0.00065 1.88872 A100 1.94531 0.00044 -0.00063 0.00264 0.00199 1.94730 A101 1.91310 0.00094 0.00036 0.00286 0.00322 1.91632 A102 1.95053 -0.00047 -0.00137 -0.00052 -0.00189 1.94864 A103 1.87070 -0.00040 -0.00010 0.00072 0.00061 1.87131 A104 1.89768 -0.00023 -0.00080 -0.00170 -0.00250 1.89518 A105 1.88378 -0.00030 0.00273 -0.00420 -0.00147 1.88231 A106 1.88915 0.00203 0.00268 -0.00660 -0.00389 1.88526 A107 1.81556 0.00080 -0.00038 -0.00040 -0.00097 1.81459 A108 1.93010 -0.00082 0.00041 0.00440 0.00486 1.93497 A109 2.01005 -0.00484 -0.00639 0.00515 -0.00116 2.00889 A110 1.89564 0.00140 0.00251 0.00180 0.00429 1.89993 A111 1.92180 0.00142 0.00123 -0.00433 -0.00310 1.91870 A112 1.93329 -0.00227 0.00170 -0.00392 -0.00207 1.93122 A113 1.85979 -0.00000 0.00042 -0.00072 -0.00073 1.85906 A114 1.90487 0.00088 -0.00065 0.00422 0.00372 1.90858 A115 1.95147 0.00162 0.00036 -0.00041 0.00016 1.95162 A116 1.89696 0.00011 -0.00099 0.00185 0.00076 1.89773 A117 1.91697 -0.00034 -0.00084 -0.00094 -0.00178 1.91520 A118 2.02791 0.00022 0.00047 0.00618 0.00683 2.03474 A119 1.98636 0.00082 0.00260 -0.00767 -0.00501 1.98135 A120 1.95832 -0.00056 -0.00039 0.00305 0.00265 1.96097 A121 1.74781 -0.00022 -0.00135 0.00089 -0.00070 1.74711 A122 1.86699 -0.00074 -0.00059 -0.00505 -0.00560 1.86139 A123 1.85745 0.00048 -0.00111 0.00212 0.00104 1.85849 A124 1.92182 0.00039 0.00118 0.00196 0.00323 1.92504 A125 1.90123 -0.00024 -0.00014 -0.00161 -0.00169 1.89954 A126 1.91985 -0.00033 -0.00025 -0.00316 -0.00352 1.91634 A127 1.79138 -0.00033 -0.00004 0.00403 0.00358 1.79496 A128 1.96910 0.00051 -0.00026 0.00290 0.00280 1.97190 A129 1.95625 0.00001 -0.00043 -0.00375 -0.00403 1.95222 A130 2.15123 0.00060 0.00070 -0.00111 -0.00030 2.15093 A131 2.07395 0.00018 -0.00065 0.00106 0.00052 2.07447 A132 2.05692 -0.00073 -0.00008 0.00038 0.00041 2.05733 A133 2.13443 -0.00011 -0.00027 -0.00057 -0.00084 2.13358 A134 2.11775 -0.00002 0.00105 0.00039 0.00143 2.11918 A135 2.03099 0.00012 -0.00077 0.00021 -0.00057 2.03042 A136 2.07287 0.00032 0.00001 0.00043 0.00044 2.07331 A137 2.13063 0.00011 0.00013 -0.00022 -0.00009 2.13054 A138 2.07967 -0.00043 -0.00014 -0.00020 -0.00034 2.07933 A139 2.26104 -0.00224 -0.00118 0.00070 -0.00054 2.26050 A140 1.83101 0.00019 -0.00022 0.00057 0.00040 1.83140 A141 2.19023 0.00205 0.00138 -0.00081 0.00054 2.19076 A142 2.30347 0.00140 0.00093 0.00041 0.00133 2.30480 A143 1.94783 -0.00070 -0.00026 -0.00074 -0.00100 1.94683 A144 2.03158 -0.00069 -0.00068 0.00040 -0.00027 2.03131 A145 1.99024 -0.00181 -0.00160 -0.00129 -0.00284 1.98741 A146 2.10768 0.00066 0.00111 0.00237 0.00346 2.11114 A147 2.18521 0.00116 0.00050 -0.00108 -0.00061 2.18460 A148 2.24471 0.00003 0.00009 -0.00090 -0.00081 2.24390 A149 2.01896 -0.00009 0.00017 0.00050 0.00068 2.01964 A150 2.01951 0.00006 -0.00027 0.00039 0.00013 2.01964 D1 3.03613 -0.00002 -0.00316 -0.00267 -0.00583 3.03029 D2 0.95518 -0.00002 -0.00285 -0.00240 -0.00524 0.94993 D3 -1.14186 0.00003 -0.00340 -0.00174 -0.00513 -1.14699 D4 2.52371 0.00427 0.00531 0.01183 0.01714 2.54084 D5 0.62132 0.00209 0.00625 0.01000 0.01626 0.63758 D6 -1.59362 0.00168 0.00646 0.01053 0.01699 -1.57663 D7 -0.97695 -0.00114 -0.00499 -0.00389 -0.00888 -0.98583 D8 0.86311 0.00063 -0.00343 -0.00316 -0.00657 0.85654 D9 3.12237 -0.00012 -0.00410 -0.00486 -0.00897 3.11339 D10 -2.37857 0.00120 0.02297 0.01563 0.03862 -2.33995 D11 2.07287 -0.00022 0.02246 0.01673 0.03919 2.11206 D12 -0.16744 0.00173 0.02208 0.01787 0.03994 -0.12750 D13 -1.76194 0.00137 -0.00642 0.00074 -0.00567 -1.76761 D14 2.69350 0.00120 -0.00547 0.00222 -0.00325 2.69025 D15 0.48115 0.00178 -0.00482 0.00043 -0.00440 0.47674 D16 2.55752 0.00220 -0.00129 0.00413 0.00284 2.56036 D17 -1.91467 0.00122 -0.00174 0.00340 0.00165 -1.91302 D18 0.33284 0.00054 -0.00294 0.00436 0.00142 0.33426 D19 -1.71893 0.00082 -0.00171 0.00567 0.00396 -1.71497 D20 2.76216 -0.00071 -0.00369 0.00462 0.00092 2.76308 D21 0.49534 0.00069 -0.00245 0.00551 0.00307 0.49841 D22 2.88760 0.00066 -0.00428 0.01131 0.00703 2.89463 D23 -1.55141 0.00057 -0.00444 0.01186 0.00742 -1.54399 D24 0.66744 0.00065 -0.00406 0.01147 0.00740 0.67485 D25 -1.60188 -0.00012 -0.00426 0.00001 -0.00425 -1.60613 D26 2.83195 0.00004 -0.00379 0.00081 -0.00298 2.82896 D27 0.60578 0.00012 -0.00410 0.00018 -0.00393 0.60185 D28 2.70820 0.00039 0.00254 0.00423 0.00677 2.71497 D29 -1.73526 0.00024 0.00258 0.00450 0.00708 -1.72818 D30 0.49628 0.00012 0.00235 0.00472 0.00707 0.50335 D31 -3.11945 -0.00109 -0.00124 0.00115 -0.00006 -3.11952 D32 1.05178 0.00046 -0.00373 0.00423 0.00052 1.05230 D33 -1.00758 -0.00175 -0.00354 -0.00177 -0.00536 -1.01294 D34 -2.88429 0.00192 0.00438 -0.01221 -0.00785 -2.89213 D35 -0.75041 0.00050 0.00698 -0.01515 -0.00815 -0.75856 D36 1.34295 0.00094 0.00660 -0.01171 -0.00511 1.33784 D37 -1.63639 0.00020 0.00812 0.02952 0.03746 -1.59893 D38 2.69491 0.00052 0.00764 0.02460 0.03244 2.72735 D39 0.54435 0.00089 0.00844 0.03238 0.04081 0.58516 D40 -1.77172 -0.00004 0.01273 -0.01058 0.00218 -1.76955 D41 0.39489 -0.00027 0.01275 -0.00709 0.00567 0.40056 D42 2.44057 -0.00060 0.01373 -0.00864 0.00505 2.44562 D43 1.43615 -0.00131 -0.02960 -0.04951 -0.07905 1.35710 D44 -2.83005 -0.00081 -0.02914 -0.04965 -0.07885 -2.90890 D45 -0.71952 0.00001 -0.02898 -0.05021 -0.07918 -0.79870 D46 -2.70884 0.00343 -0.00651 -0.01610 -0.02254 -2.73138 D47 -0.56304 -0.00075 -0.01282 -0.01366 -0.02640 -0.58945 D48 1.49976 0.00097 -0.01142 -0.01683 -0.02823 1.47153 D49 2.28045 0.00133 0.01470 0.01989 0.03456 2.31501 D50 0.15422 0.00068 0.01305 0.02315 0.03603 0.19025 D51 -1.91483 0.00062 0.01417 0.02244 0.03658 -1.87825 D52 -1.95071 0.00019 0.00639 0.00901 0.01539 -1.93532 D53 2.19134 0.00021 0.00625 0.00879 0.01505 2.20638 D54 0.17771 0.00027 0.00712 0.00887 0.01598 0.19370 D55 1.14721 0.00009 0.00524 0.00993 0.01517 1.16238 D56 -0.99393 0.00011 0.00511 0.00972 0.01482 -0.97911 D57 -3.00756 0.00018 0.00597 0.00979 0.01576 -2.99179 D58 -0.05445 0.00079 0.00201 0.00718 0.00914 -0.04531 D59 3.13786 -0.00034 -0.00828 -0.00047 -0.00870 3.12915 D60 3.13076 0.00089 0.00314 0.00631 0.00941 3.14017 D61 0.03988 -0.00024 -0.00714 -0.00134 -0.00844 0.03144 D62 1.41067 -0.00012 -0.00983 -0.00338 -0.01321 1.39745 D63 -2.73726 -0.00003 -0.00990 -0.00219 -0.01209 -2.74935 D64 -0.69935 0.00002 -0.01021 -0.00216 -0.01237 -0.71173 D65 -1.48858 -0.00015 -0.00788 -0.00432 -0.01220 -1.50078 D66 0.64669 -0.00006 -0.00795 -0.00312 -0.01108 0.63561 D67 2.68459 -0.00001 -0.00826 -0.00310 -0.01136 2.67323 D68 0.04887 0.00029 -0.00302 0.01127 0.00825 0.05712 D69 -3.08654 0.00014 -0.00418 0.00689 0.00271 -3.08382 D70 2.94509 0.00029 -0.00496 0.01206 0.00710 2.95219 D71 -0.19032 0.00015 -0.00612 0.00768 0.00156 -0.18875 D72 0.00139 0.00018 0.00143 0.00652 0.00795 0.00934 D73 -3.13428 0.00008 0.00156 0.00324 0.00480 -3.12947 D74 3.13278 -0.00002 -0.00255 -0.00080 -0.00334 3.12944 D75 -0.00288 -0.00012 -0.00241 -0.00408 -0.00650 -0.00938 D76 2.22848 0.00069 0.04939 0.02608 0.07542 2.30390 D77 0.20569 0.00118 0.05193 0.02801 0.07996 0.28565 D78 -1.95841 0.00169 0.05290 0.02858 0.08148 -1.87693 D79 -0.87302 0.00074 0.03858 0.01041 0.04897 -0.82405 D80 -2.89581 0.00123 0.04113 0.01235 0.05351 -2.84230 D81 1.22327 0.00174 0.04210 0.01291 0.05503 1.27830 D82 0.09163 -0.00035 -0.00840 -0.02790 -0.03613 0.05550 D83 -3.09464 -0.00032 -0.00882 -0.01660 -0.02522 -3.11986 D84 -3.08456 -0.00032 0.00106 -0.01430 -0.01326 -3.09782 D85 0.01236 -0.00028 0.00064 -0.00300 -0.00235 0.01001 D86 3.09582 0.00001 0.00671 0.01766 0.02462 3.12044 D87 -0.05624 0.00110 0.00905 0.01697 0.02622 -0.03002 D88 -0.01414 0.00024 -0.00156 0.00543 0.00384 -0.01030 D89 3.11699 0.00133 0.00078 0.00473 0.00544 3.12243 D90 3.11275 -0.00000 -0.00130 0.00613 0.00484 3.11759 D91 -0.00056 -0.00014 -0.00128 0.00309 0.00180 0.00124 D92 0.00910 -0.00008 0.00173 -0.00523 -0.00348 0.00563 D93 -3.12148 -0.00122 -0.00078 -0.00453 -0.00518 -3.12667 D94 -3.12159 -0.00017 -0.00063 -0.00678 -0.00743 -3.12902 D95 0.01424 -0.00008 -0.00076 -0.00360 -0.00437 0.00988 D96 -0.01418 0.00009 0.00049 0.00401 0.00451 -0.00967 D97 3.12356 0.00004 0.00028 0.00224 0.00252 3.12608 D98 3.11542 -0.00006 -0.00073 0.00552 0.00481 3.12023 D99 0.02686 -0.00003 -0.00016 -0.00793 -0.00813 0.01873 D100 -0.00594 -0.00001 -0.00000 0.00161 0.00162 -0.00433 D101 3.13951 0.00004 0.00021 0.00338 0.00360 -3.14007 D102 -0.96543 -0.00131 -0.01059 -0.00981 -0.02036 -0.98579 D103 -3.06052 -0.00078 -0.01094 -0.01081 -0.02175 -3.08227 D104 1.09646 -0.00018 -0.01366 -0.00551 -0.01917 1.07729 D105 1.10472 -0.00117 -0.01023 -0.01151 -0.02171 1.08301 D106 -0.99037 -0.00064 -0.01059 -0.01250 -0.02310 -1.01347 D107 -3.11658 -0.00004 -0.01331 -0.00720 -0.02051 -3.13709 D108 -3.03198 -0.00067 -0.00980 -0.00631 -0.01611 -3.04809 D109 1.15612 -0.00014 -0.01016 -0.00731 -0.01750 1.13862 D110 -0.97008 0.00046 -0.01288 -0.00201 -0.01492 -0.98500 D111 -3.06851 0.00088 -0.00114 -0.02748 -0.02862 -3.09714 D112 -0.98803 0.00008 0.00138 -0.02904 -0.02764 -1.01567 D113 1.13208 0.00060 0.00126 -0.03038 -0.02912 1.10296 D114 1.13655 0.00007 -0.00424 -0.02889 -0.03314 1.10341 D115 -3.06615 -0.00072 -0.00173 -0.03045 -0.03216 -3.09831 D116 -0.94603 -0.00020 -0.00184 -0.03180 -0.03364 -0.97967 D117 -0.98168 -0.00033 -0.00380 -0.03047 -0.03429 -1.01596 D118 1.09880 -0.00113 -0.00129 -0.03203 -0.03330 1.06550 D119 -3.06427 -0.00061 -0.00140 -0.03337 -0.03478 -3.09905 D120 -0.95436 -0.00097 -0.00552 0.00871 0.00320 -0.95116 D121 -3.04420 -0.00084 -0.00404 0.00882 0.00478 -3.03942 D122 1.14376 -0.00074 -0.00381 0.00786 0.00406 1.14782 D123 1.06755 0.00056 -0.00459 0.00705 0.00247 1.07001 D124 -1.02229 0.00069 -0.00311 0.00716 0.00405 -1.01825 D125 -3.11753 0.00079 -0.00288 0.00620 0.00333 -3.11420 D126 -3.10815 -0.00004 -0.00462 0.00584 0.00122 -3.10693 D127 1.08520 0.00010 -0.00315 0.00596 0.00280 1.08800 D128 -1.01003 0.00019 -0.00291 0.00500 0.00208 -1.00795 D129 0.87312 0.00013 0.01027 0.01953 0.02979 0.90291 D130 2.94121 0.00051 0.00997 0.02390 0.03387 2.97507 D131 -1.25433 0.00045 0.01274 0.02021 0.03294 -1.22138 D132 -1.15043 -0.00044 0.01165 0.02333 0.03498 -1.11545 D133 0.91765 -0.00006 0.01135 0.02769 0.03906 0.95671 D134 3.00531 -0.00012 0.01412 0.02400 0.03813 3.04344 D135 3.02066 0.00022 0.01258 0.02465 0.03722 3.05788 D136 -1.19445 0.00060 0.01228 0.02901 0.04130 -1.15315 D137 0.89321 0.00054 0.01505 0.02532 0.04037 0.93358 D138 -0.42461 -0.00091 -0.02676 -0.00115 -0.02792 -0.45253 D139 2.66857 0.00018 -0.01703 0.00609 -0.01090 2.65768 D140 1.71943 0.00040 -0.02329 -0.00298 -0.02633 1.69310 D141 -1.47057 0.00150 -0.01357 0.00426 -0.00931 -1.47988 D142 -2.44788 -0.00064 -0.02269 -0.00752 -0.03023 -2.47811 D143 0.64530 0.00046 -0.01296 -0.00028 -0.01321 0.63209 D144 3.08086 0.00006 0.00047 0.00467 0.00515 3.08600 D145 0.97152 0.00004 0.00121 0.00328 0.00449 0.97601 D146 -1.11352 -0.00001 0.00106 0.00378 0.00484 -1.10868 D147 -1.11247 0.00006 0.00028 0.00456 0.00484 -1.10763 D148 3.06138 0.00004 0.00102 0.00317 0.00419 3.06557 D149 0.97635 -0.00000 0.00086 0.00367 0.00453 0.98088 D150 0.98465 0.00001 0.00060 0.00394 0.00454 0.98919 D151 -1.12469 -0.00002 0.00134 0.00255 0.00389 -1.12080 D152 3.07346 -0.00006 0.00119 0.00305 0.00424 3.07770 D153 -3.09944 0.00002 0.00075 0.01140 0.01215 -3.08729 D154 -1.00695 0.00000 -0.00087 0.01086 0.00999 -0.99696 D155 1.03702 -0.00006 -0.00001 0.01196 0.01195 1.04896 D156 -0.97086 0.00002 0.00072 0.01167 0.01239 -0.95847 D157 1.12163 0.00001 -0.00090 0.01114 0.01024 1.13187 D158 -3.11759 -0.00005 -0.00004 0.01223 0.01219 -3.10540 D159 1.12400 0.00016 0.00078 0.01165 0.01243 1.13644 D160 -3.06669 0.00014 -0.00084 0.01112 0.01028 -3.05641 D161 -1.02272 0.00008 0.00002 0.01221 0.01223 -1.01050 D162 1.04799 -0.00002 0.01221 0.00190 0.01427 1.06226 D163 3.11952 -0.00048 0.01409 -0.00188 0.01208 3.13160 D164 -1.04465 0.00020 0.01255 -0.00207 0.01048 -1.03417 D165 -1.05985 0.00063 0.00916 0.00585 0.01515 -1.04470 D166 1.01168 0.00017 0.01104 0.00207 0.01297 1.02464 D167 3.13069 0.00085 0.00950 0.00188 0.01136 -3.14113 D168 3.11347 0.00016 0.00996 0.00407 0.01418 3.12765 D169 -1.09819 -0.00029 0.01185 0.00029 0.01199 -1.08619 D170 1.02083 0.00039 0.01031 0.00009 0.01039 1.03122 D171 2.53727 -0.00056 -0.02050 -0.03176 -0.05226 2.48502 D172 -0.61044 -0.00042 -0.01936 -0.02743 -0.04678 -0.65722 D173 0.39696 -0.00042 -0.01924 -0.03035 -0.04959 0.34737 D174 -2.75076 -0.00027 -0.01810 -0.02602 -0.04412 -2.79488 D175 -1.58801 -0.00062 -0.02050 -0.03336 -0.05387 -1.64187 D176 1.54746 -0.00048 -0.01936 -0.02903 -0.04839 1.49907 D177 2.88244 0.00106 0.00954 -0.00763 0.00188 2.88432 D178 0.73522 0.00007 0.00707 -0.00208 0.00493 0.74015 D179 -1.19838 -0.00014 0.00900 -0.00319 0.00578 -1.19260 D180 -1.33634 0.00149 0.00907 -0.01324 -0.00415 -1.34049 D181 2.79963 0.00050 0.00660 -0.00768 -0.00110 2.79853 D182 0.86603 0.00029 0.00853 -0.00880 -0.00025 0.86578 D183 0.81393 0.00089 0.00865 -0.01046 -0.00177 0.81215 D184 -1.33329 -0.00010 0.00617 -0.00491 0.00127 -1.33201 D185 3.01630 -0.00031 0.00811 -0.00602 0.00213 3.01842 D186 -1.70588 -0.00067 -0.00879 -0.02390 -0.03266 -1.73853 D187 0.31630 -0.00095 -0.00848 -0.02284 -0.03135 0.28495 D188 2.42506 -0.00089 -0.00915 -0.02333 -0.03250 2.39256 D189 2.46264 0.00117 -0.01139 -0.01837 -0.02974 2.43290 D190 -1.79837 0.00089 -0.01108 -0.01731 -0.02843 -1.82680 D191 0.31039 0.00095 -0.01175 -0.01780 -0.02958 0.28081 D192 0.35522 0.00020 -0.00977 -0.01979 -0.02960 0.32562 D193 2.37740 -0.00008 -0.00946 -0.01873 -0.02829 2.34911 D194 -1.79703 -0.00002 -0.01013 -0.01922 -0.02944 -1.82647 D195 -0.75945 0.00037 0.00165 0.01438 0.01603 -0.74342 D196 -2.79641 0.00019 0.00039 0.01083 0.01128 -2.78512 D197 1.36921 -0.00022 0.00093 0.00681 0.00781 1.37702 D198 1.41665 0.00092 0.00277 0.01845 0.02121 1.43787 D199 -0.62030 0.00075 0.00152 0.01490 0.01647 -0.60383 D200 -2.73787 0.00034 0.00206 0.01088 0.01300 -2.72488 D201 -2.92547 0.00019 0.00126 0.01396 0.01517 -2.91030 D202 1.32075 0.00001 0.00001 0.01041 0.01043 1.33118 D203 -0.79682 -0.00039 0.00055 0.00639 0.00696 -0.78986 D204 0.02735 -0.00004 0.00047 -0.00172 -0.00128 0.02608 D205 3.13959 0.00010 0.00045 0.00142 0.00187 3.14146 D206 -3.10829 -0.00014 0.00060 -0.00501 -0.00444 -3.11273 D207 0.00395 0.00001 0.00058 -0.00187 -0.00130 0.00266 D208 -0.00773 0.00028 0.00038 0.00005 0.00043 -0.00730 D209 -3.12585 0.00013 0.00037 -0.00248 -0.00212 -3.12798 D210 3.09156 0.00018 -0.00012 0.01080 0.01073 3.10228 D211 -0.02657 0.00003 -0.00013 0.00827 0.00818 -0.01839 Item Value Threshold Converged? Maximum Force 0.007595 0.002500 NO RMS Force 0.001032 0.001667 YES Maximum Displacement 0.512329 0.010000 NO RMS Displacement 0.122071 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H36N7O16P3S)] Deg. of freedom 246 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 12.596165 1.559658 1.197210 2 15 0 -0.888257 -2.348564 -3.273103 3 15 0 -2.957550 -3.486040 -1.502072 4 15 0 -5.590810 -0.776888 4.080787 5 8 0 -1.437147 -3.286756 -2.050420 6 8 0 0.529579 -1.913337 -2.699622 7 8 0 -2.926344 -2.553122 -0.205658 8 8 0 -4.887949 0.277639 3.094201 9 8 0 -1.839593 -1.052557 -3.141056 10 8 0 -2.858979 -4.957524 -0.858497 11 8 0 -4.963518 -0.370600 5.504747 12 8 0 -7.088568 -0.207076 4.191489 13 8 0 1.409314 0.865821 0.308957 14 8 0 -5.493371 2.412483 1.509815 15 8 0 -2.813056 0.157357 0.628465 16 8 0 -0.839119 -2.982846 -4.598810 17 8 0 -4.039824 -3.271376 -2.481882 18 8 0 -5.463506 -2.199647 3.685430 19 8 0 3.966876 1.361821 0.456953 20 8 0 9.193744 -1.792050 0.975178 21 7 0 4.491017 -0.735003 1.178200 22 7 0 8.696176 0.350707 1.546275 23 7 0 -1.791287 5.542450 -3.303062 24 7 0 -2.700241 2.379486 -0.059187 25 7 0 -1.096729 3.264157 -1.387919 26 7 0 -3.949167 5.394106 -2.457095 27 7 0 -4.589984 3.807810 -0.758666 28 6 0 2.167110 -0.939412 -1.191643 29 6 0 2.239451 -0.280359 0.227865 30 6 0 10.908886 1.047485 0.646655 31 6 0 0.674215 -1.242015 -1.422044 32 6 0 10.072835 0.696868 1.883531 33 6 0 5.858874 -0.419630 1.579139 34 6 0 -4.122487 -1.847119 0.189997 35 6 0 6.902123 -1.108988 0.685992 36 6 0 2.671896 0.030645 -2.272470 37 6 0 2.965900 -2.255223 -1.229250 38 6 0 -3.254819 1.473501 0.936684 39 6 0 -3.737711 -0.785346 1.204977 40 6 0 -4.791039 1.360341 0.933671 41 6 0 -4.963833 0.032342 1.674480 42 6 0 3.657259 0.181189 0.624499 43 6 0 8.367973 -0.894679 1.078229 44 6 0 -2.675589 4.952882 -2.469854 45 6 0 -3.316740 3.372705 -0.800798 46 6 0 -2.306715 3.894977 -1.613111 47 6 0 -1.371091 2.379047 -0.460658 48 6 0 -4.810529 4.811478 -1.617104 49 1 0 13.134884 1.656704 -0.036274 50 1 0 -2.176615 -0.792608 -4.015020 51 1 0 -3.202969 -5.620770 -1.481707 52 1 0 -4.162356 -0.888851 5.689055 53 1 0 -7.707074 -0.918966 4.427669 54 1 0 2.024547 1.622997 0.217833 55 1 0 -5.469493 3.120383 0.823244 56 1 0 4.163034 -1.685726 1.283483 57 1 0 8.026914 1.102774 1.459688 58 1 0 -2.098210 6.302719 -3.890189 59 1 0 -0.830756 5.237271 -3.323280 60 1 0 1.874436 -1.010209 0.963754 61 1 0 10.979818 0.167299 0.004286 62 1 0 10.441463 1.866121 0.090610 63 1 0 0.277296 -1.897859 -0.638844 64 1 0 0.090053 -0.321008 -1.443020 65 1 0 10.048381 1.537771 2.584381 66 1 0 10.514034 -0.162773 2.393403 67 1 0 6.001517 -0.710043 2.626465 68 1 0 5.928308 0.668679 1.523062 69 1 0 -4.597631 -1.412776 -0.694360 70 1 0 -4.812348 -2.547628 0.673401 71 1 0 6.755122 -2.193440 0.693600 72 1 0 6.769090 -0.779172 -0.353169 73 1 0 2.675964 -2.927763 -0.409087 74 1 0 2.129688 0.980829 -2.225770 75 1 0 2.519532 -0.401268 -3.265704 76 1 0 3.738843 0.244129 -2.152142 77 1 0 2.766914 -2.782293 -2.165395 78 1 0 4.043239 -2.075220 -1.168252 79 1 0 -2.903949 1.781122 1.931002 80 1 0 -3.268230 -1.274627 2.064990 81 1 0 -5.092253 1.177299 -0.110987 82 1 0 -5.915330 -0.447973 1.432092 83 1 0 -0.654846 1.698337 -0.016246 84 1 0 -5.823035 5.208419 -1.629004 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0592027 0.0202305 0.0196301 808 basis functions, 1584 primitive gaussians, 808 cartesian basis functions 200 alpha electrons 200 beta electrons nuclear repulsion energy 7532.1826504840 Hartrees. NAtoms= 84 NActive= 84 NUniq= 84 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) (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) (A) (A) (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= 9.98D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -3831.27445629 A.U. after 12 cycles Convg = 0.8009D-08 -V/T = 2.0071 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002809785 RMS 0.000458493 Step number 21 out of a maximum of 457 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.21D-01 RLast= 3.54D-01 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00219 0.00230 0.00240 0.00250 0.00264 Eigenvalues --- 0.00346 0.00373 0.00451 0.00636 0.00685 Eigenvalues --- 0.01036 0.01141 0.01406 0.01605 0.01670 Eigenvalues --- 0.01829 0.01878 0.01890 0.02100 0.02154 Eigenvalues --- 0.02168 0.02186 0.02218 0.02221 0.02299 Eigenvalues --- 0.02315 0.02383 0.02401 0.02425 0.02458 Eigenvalues --- 0.02474 0.02606 0.02743 0.02864 0.02888 Eigenvalues --- 0.02895 0.02981 0.03075 0.03124 0.03655 Eigenvalues --- 0.03947 0.04245 0.04436 0.04446 0.04457 Eigenvalues --- 0.04759 0.04834 0.04925 0.05002 0.05065 Eigenvalues --- 0.05069 0.05148 0.05224 0.05323 0.05331 Eigenvalues --- 0.05338 0.05379 0.05414 0.05461 0.05472 Eigenvalues --- 0.05481 0.05491 0.05510 0.05548 0.05556 Eigenvalues --- 0.05589 0.05621 0.05674 0.05764 0.05800 Eigenvalues --- 0.05816 0.05857 0.06214 0.06373 0.06487 Eigenvalues --- 0.06969 0.07443 0.07642 0.08715 0.08992 Eigenvalues --- 0.09816 0.09916 0.10043 0.10202 0.10560 Eigenvalues --- 0.10880 0.11683 0.11880 0.12961 0.12974 Eigenvalues --- 0.13260 0.13276 0.13530 0.13888 0.13951 Eigenvalues --- 0.14077 0.14192 0.14258 0.14276 0.14823 Eigenvalues --- 0.15154 0.15310 0.15578 0.15709 0.15757 Eigenvalues --- 0.15843 0.15987 0.15997 0.15999 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16003 0.16007 Eigenvalues --- 0.16012 0.16018 0.16046 0.16083 0.16114 Eigenvalues --- 0.16233 0.16492 0.16528 0.16973 0.17559 Eigenvalues --- 0.17771 0.18163 0.18890 0.20414 0.20561 Eigenvalues --- 0.21460 0.21582 0.21674 0.21727 0.21751 Eigenvalues --- 0.21951 0.21965 0.22014 0.22052 0.22074 Eigenvalues --- 0.22093 0.22143 0.22512 0.23201 0.23567 Eigenvalues --- 0.23855 0.24091 0.24400 0.24886 0.24910 Eigenvalues --- 0.24975 0.24999 0.25001 0.25055 0.25077 Eigenvalues --- 0.25129 0.25256 0.25575 0.25966 0.26049 Eigenvalues --- 0.26321 0.26523 0.26764 0.27019 0.27099 Eigenvalues --- 0.27720 0.28039 0.29465 0.32868 0.33855 Eigenvalues --- 0.33956 0.34047 0.34115 0.34154 0.34196 Eigenvalues --- 0.34215 0.34265 0.34282 0.34297 0.34322 Eigenvalues --- 0.34429 0.34454 0.34467 0.34487 0.34538 Eigenvalues --- 0.34572 0.34594 0.34671 0.34742 0.34827 Eigenvalues --- 0.35233 0.36007 0.36444 0.36468 0.38596 Eigenvalues --- 0.39215 0.39768 0.39865 0.41171 0.42471 Eigenvalues --- 0.43209 0.43803 0.44168 0.44963 0.45429 Eigenvalues --- 0.47827 0.48358 0.50087 0.50502 0.50805 Eigenvalues --- 0.51117 0.51460 0.51770 0.52767 0.53171 Eigenvalues --- 0.53900 0.55628 0.56278 0.56482 0.59137 Eigenvalues --- 0.61086 0.61126 0.61865 0.64024 0.64550 Eigenvalues --- 0.65187 0.69586 0.70607 0.76562 0.76791 Eigenvalues --- 0.77046 0.79273 0.89423 0.93233 0.93588 Eigenvalues --- 0.94279 0.95424 0.97679 0.98777 0.99160 Eigenvalues --- 0.99535 1.00467 1.00757 1.01244 1.02225 Eigenvalues --- 4.896011000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.962 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.78481 -0.78481 Cosine: 0.962 > 0.500 Length: 1.040 GDIIS step was calculated using 2 of the last 21 vectors. Maximum step size ( 0.500) exceeded in Quadratic search. -- Step size scaled by 0.819 Iteration 1 RMS(Cart)= 0.16948512 RMS(Int)= 0.00511091 Iteration 2 RMS(Cart)= 0.01347689 RMS(Int)= 0.00008105 Iteration 3 RMS(Cart)= 0.00009984 RMS(Int)= 0.00007704 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00007704 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.49080 -0.00003 0.00005 0.00018 0.00023 3.49104 R2 2.55016 0.00004 0.00003 0.00007 0.00010 2.55026 R3 3.09156 0.00051 -0.00085 0.00156 0.00071 3.09227 R4 3.00494 0.00160 -0.00022 0.00182 0.00160 3.00654 R5 3.04833 0.00153 -0.00025 0.00238 0.00213 3.05046 R6 2.77875 -0.00042 -0.00025 -0.00012 -0.00037 2.77838 R7 3.07743 -0.00099 -0.00246 -0.00080 -0.00326 3.07417 R8 3.01883 0.00029 0.00046 0.00210 0.00255 3.02139 R9 3.04074 0.00093 -0.00035 0.00201 0.00166 3.04240 R10 2.78850 -0.00035 0.00027 0.00007 0.00035 2.78884 R11 3.03499 0.00004 -0.00092 0.00086 -0.00006 3.03493 R12 3.03901 0.00091 0.00002 0.00216 0.00218 3.04119 R13 3.03548 0.00146 0.00005 0.00252 0.00257 3.03805 R14 2.80085 -0.00018 0.00045 0.00031 0.00076 2.80161 R15 2.74095 0.00116 0.00005 0.00168 0.00173 2.74268 R16 2.72916 -0.00012 0.00044 0.00131 0.00175 2.73091 R17 2.72641 0.00017 -0.00283 0.00024 -0.00258 2.72382 R18 1.83699 -0.00045 -0.00040 0.00008 -0.00032 1.83667 R19 1.83859 -0.00048 -0.00044 0.00010 -0.00034 1.83825 R20 1.83645 -0.00033 -0.00034 0.00022 -0.00012 1.83633 R21 1.83714 -0.00033 -0.00038 0.00019 -0.00019 1.83695 R22 2.67877 -0.00107 0.00064 -0.00161 -0.00097 2.67780 R23 1.85167 0.00025 0.00015 -0.00046 -0.00031 1.85136 R24 2.62680 -0.00046 -0.00120 -0.00333 -0.00452 2.62227 R25 1.86411 -0.00091 0.00269 0.00114 0.00382 1.86793 R26 2.68739 -0.00041 -0.00117 -0.00069 -0.00179 2.68560 R27 2.72281 0.00005 -0.00033 0.00119 0.00079 2.72360 R28 2.32814 0.00002 0.00034 0.00003 0.00037 2.32852 R29 2.31273 0.00013 0.00015 0.00017 0.00032 2.31305 R30 2.75877 -0.00077 -0.00076 -0.00059 -0.00134 2.75743 R31 2.56415 -0.00060 -0.00060 -0.00013 -0.00073 2.56342 R32 1.91090 -0.00019 -0.00052 0.00020 -0.00031 1.91058 R33 2.75716 -0.00072 -0.00080 -0.00051 -0.00131 2.75585 R34 2.58952 -0.00031 -0.00007 0.00019 0.00012 2.58964 R35 1.90948 -0.00007 -0.00020 0.00048 0.00028 1.90976 R36 2.55205 0.00006 -0.00039 0.00001 -0.00038 2.55167 R37 1.90566 -0.00008 -0.00031 0.00024 -0.00007 1.90559 R38 1.90494 -0.00002 -0.00030 0.00035 0.00004 1.90498 R39 2.75156 -0.00134 0.00022 0.00109 0.00131 2.75287 R40 2.61612 -0.00160 -0.00239 -0.00177 -0.00410 2.61202 R41 2.62381 -0.00008 -0.00044 0.00077 0.00038 2.62419 R42 2.61351 0.00003 -0.00069 -0.00082 -0.00159 2.61192 R43 2.47728 0.00033 0.00115 0.00042 0.00153 2.47881 R44 2.54717 0.00025 0.00033 0.00021 0.00053 2.54769 R45 2.52615 0.00041 -0.00003 -0.00024 -0.00028 2.52587 R46 2.54394 -0.00008 -0.00011 0.00008 -0.00002 2.54392 R47 2.53033 0.00011 0.00004 0.00019 0.00023 2.53056 R48 2.96066 0.00011 -0.00324 0.00090 -0.00234 2.95832 R49 2.91128 -0.00011 -0.00303 0.00145 -0.00157 2.90970 R50 2.90552 0.00066 0.00038 0.00129 0.00167 2.90719 R51 2.90971 0.00010 0.00052 -0.00085 -0.00033 2.90939 R52 2.91565 -0.00050 -0.00178 -0.00129 -0.00307 2.91258 R53 2.07651 0.00048 0.00082 0.00060 0.00142 2.07793 R54 2.89799 0.00005 0.00009 0.00010 0.00019 2.89818 R55 2.06352 0.00010 -0.00003 0.00009 0.00007 2.06359 R56 2.06822 -0.00003 -0.00002 -0.00013 -0.00016 2.06807 R57 2.07102 -0.00004 -0.00009 -0.00011 -0.00020 2.07082 R58 2.06139 0.00013 -0.00016 0.00026 0.00010 2.06150 R59 2.06915 0.00004 -0.00001 -0.00002 -0.00003 2.06911 R60 2.06457 0.00002 0.00010 0.00012 0.00022 2.06479 R61 2.90385 0.00008 0.00073 0.00029 0.00102 2.90487 R62 2.07145 0.00006 -0.00008 -0.00003 -0.00012 2.07133 R63 2.06351 0.00015 -0.00022 0.00027 0.00005 2.06356 R64 2.86940 -0.00018 -0.00193 0.00036 -0.00157 2.86783 R65 2.06707 -0.00024 -0.00005 -0.00067 -0.00072 2.06635 R66 2.07035 0.00004 -0.00006 -0.00015 -0.00021 2.07014 R67 2.89597 -0.00042 -0.00017 -0.00088 -0.00105 2.89492 R68 2.06811 -0.00012 -0.00034 -0.00049 -0.00083 2.06728 R69 2.07555 0.00006 -0.00012 0.00022 0.00010 2.07564 R70 2.06925 -0.00022 0.00012 -0.00060 -0.00048 2.06876 R71 2.06688 -0.00006 0.00046 -0.00064 -0.00019 2.06669 R72 2.06874 0.00012 -0.00054 -0.00016 -0.00070 2.06804 R73 2.07787 -0.00018 -0.00004 -0.00056 -0.00059 2.07728 R74 2.06471 0.00025 0.00026 0.00029 0.00055 2.06526 R75 2.06731 0.00022 0.00042 0.00074 0.00116 2.06847 R76 2.91091 0.00051 0.00067 0.00466 0.00544 2.91635 R77 2.07561 0.00017 0.00036 0.00099 0.00135 2.07696 R78 2.92292 0.00040 0.00326 0.00114 0.00429 2.92721 R79 2.06960 -0.00019 -0.00004 -0.00053 -0.00058 2.06902 R80 2.89211 0.00139 0.00119 0.00360 0.00481 2.89691 R81 2.08346 -0.00031 0.00141 0.00096 0.00237 2.08582 R82 2.06560 0.00003 0.00046 0.00011 0.00057 2.06617 R83 2.66528 0.00008 0.00014 0.00014 0.00028 2.66556 R84 2.64073 -0.00011 -0.00010 0.00013 0.00002 2.64075 R85 2.04743 -0.00030 -0.00007 -0.00055 -0.00062 2.04682 R86 2.05527 0.00003 -0.00054 0.00025 -0.00029 2.05498 A1 1.68318 -0.00003 -0.00026 0.00028 0.00002 1.68320 A2 1.75848 -0.00041 -0.00096 -0.00833 -0.00928 1.74920 A3 1.77388 0.00094 0.00160 0.00457 0.00614 1.78002 A4 2.02377 0.00029 0.00046 0.00388 0.00434 2.02811 A5 1.85087 -0.00064 0.00038 -0.00513 -0.00474 1.84613 A6 1.99700 -0.00011 0.00027 0.00315 0.00342 2.00041 A7 2.02647 -0.00007 -0.00155 0.00041 -0.00116 2.02531 A8 1.75540 -0.00138 0.00254 -0.00490 -0.00236 1.75303 A9 1.76134 0.00041 -0.00094 0.00035 -0.00058 1.76075 A10 2.03015 0.00070 -0.00057 0.00322 0.00265 2.03280 A11 1.78060 0.00007 -0.00187 -0.00053 -0.00240 1.77820 A12 2.05808 0.00044 -0.00063 0.00131 0.00069 2.05877 A13 2.03034 -0.00039 0.00142 -0.00036 0.00106 2.03140 A14 1.77965 -0.00004 0.00034 0.00057 0.00091 1.78056 A15 1.79003 -0.00006 -0.00097 -0.00132 -0.00228 1.78774 A16 2.01400 0.00034 0.00020 0.00193 0.00213 2.01613 A17 1.78551 0.00000 0.00040 -0.00030 0.00010 1.78560 A18 2.03220 -0.00009 -0.00049 -0.00054 -0.00102 2.03117 A19 2.02527 -0.00017 0.00047 -0.00051 -0.00004 2.02523 A20 2.25890 -0.00124 -0.00056 -0.00063 -0.00119 2.25771 A21 2.13324 -0.00039 0.00016 -0.01214 -0.01198 2.12126 A22 2.08476 0.00100 -0.00024 0.00042 0.00018 2.08494 A23 2.05990 -0.00086 -0.00233 -0.00267 -0.00500 2.05490 A24 1.92380 -0.00030 0.00004 -0.00305 -0.00301 1.92079 A25 1.92361 -0.00005 0.00074 0.00011 0.00084 1.92446 A26 1.93347 -0.00016 -0.00012 -0.00133 -0.00145 1.93201 A27 1.92858 0.00008 0.00117 0.00047 0.00164 1.93022 A28 1.82533 0.00029 0.00187 0.00316 0.00503 1.83036 A29 1.81571 0.00063 0.00057 0.00197 0.00255 1.81826 A30 1.89594 0.00049 -0.00194 -0.00041 -0.00299 1.89296 A31 2.14354 -0.00001 -0.00026 0.00020 -0.00005 2.14348 A32 2.06965 -0.00007 -0.00046 -0.00006 -0.00052 2.06913 A33 2.06919 0.00008 0.00071 -0.00009 0.00063 2.06982 A34 2.11831 0.00005 -0.00042 0.00065 0.00023 2.11854 A35 2.05801 0.00007 -0.00015 0.00077 0.00062 2.05863 A36 2.08120 -0.00010 0.00042 -0.00120 -0.00078 2.08042 A37 2.08179 0.00005 0.00019 0.00017 0.00029 2.08208 A38 2.09919 -0.00003 -0.00028 -0.00028 -0.00063 2.09856 A39 2.10200 -0.00002 -0.00001 -0.00010 -0.00017 2.10183 A40 2.26944 -0.00281 -0.00577 -0.00594 -0.01215 2.25729 A41 2.16780 0.00209 0.00467 0.00589 0.01008 2.17789 A42 1.84588 0.00072 0.00141 0.00037 0.00159 1.84747 A43 1.81320 0.00023 0.00083 0.00104 0.00184 1.81504 A44 2.06247 0.00014 0.00050 0.00002 0.00050 2.06297 A45 1.95842 -0.00058 0.00020 0.00006 0.00029 1.95871 A46 1.83680 0.00004 -0.00140 -0.00623 -0.00763 1.82917 A47 1.93516 0.00003 0.00389 0.00316 0.00706 1.94222 A48 1.93655 -0.00020 -0.00213 -0.00420 -0.00635 1.93020 A49 1.91446 0.00014 -0.00174 0.00272 0.00099 1.91546 A50 1.90839 -0.00017 -0.00068 0.00387 0.00315 1.91154 A51 1.93015 0.00016 0.00183 0.00051 0.00234 1.93249 A52 1.94435 0.00092 0.00004 0.00316 0.00318 1.94752 A53 1.85621 -0.00023 -0.00043 0.00485 0.00439 1.86060 A54 1.87990 -0.00017 0.00187 -0.00502 -0.00314 1.87676 A55 1.98361 -0.00042 0.00202 0.00199 0.00399 1.98759 A56 1.88813 -0.00020 -0.00248 -0.00304 -0.00552 1.88261 A57 1.90899 0.00010 -0.00095 -0.00234 -0.00328 1.90571 A58 1.89755 0.00009 0.00016 0.00029 0.00045 1.89799 A59 1.91716 -0.00004 -0.00007 -0.00009 -0.00016 1.91700 A60 1.91148 0.00003 0.00012 0.00043 0.00055 1.91203 A61 1.90243 0.00001 -0.00036 -0.00027 -0.00063 1.90180 A62 1.92618 -0.00009 0.00023 -0.00067 -0.00045 1.92573 A63 1.90899 0.00001 -0.00009 0.00032 0.00023 1.90923 A64 1.89576 -0.00006 -0.00413 0.01058 0.00645 1.90221 A65 1.89270 -0.00003 0.00238 -0.00540 -0.00302 1.88968 A66 1.89699 0.00031 0.00365 -0.00180 0.00185 1.89884 A67 1.94081 -0.00021 0.00054 -0.00294 -0.00240 1.93841 A68 1.93475 -0.00013 -0.00258 -0.00054 -0.00313 1.93162 A69 1.90187 0.00013 0.00036 -0.00000 0.00034 1.90221 A70 1.96298 -0.00021 -0.00017 -0.00034 -0.00051 1.96246 A71 1.88503 0.00004 0.00008 -0.00091 -0.00083 1.88421 A72 1.87783 0.00015 0.00017 0.00211 0.00228 1.88011 A73 1.93140 0.00006 0.00062 -0.00040 0.00022 1.93162 A74 1.91362 -0.00003 -0.00044 -0.00045 -0.00089 1.91273 A75 1.89081 -0.00001 -0.00026 0.00006 -0.00020 1.89061 A76 1.96014 0.00012 0.00020 0.00102 0.00122 1.96136 A77 1.90403 -0.00005 -0.00004 -0.00062 -0.00066 1.90337 A78 1.83463 0.00001 -0.00051 0.00162 0.00111 1.83573 A79 1.92638 -0.00006 0.00009 -0.00080 -0.00071 1.92566 A80 1.95421 -0.00011 0.00049 -0.00156 -0.00107 1.95314 A81 1.88057 0.00009 -0.00028 0.00044 0.00015 1.88072 A82 1.89134 -0.00274 0.00117 -0.00352 -0.00235 1.88899 A83 1.90963 0.00084 -0.00093 0.00219 0.00125 1.91088 A84 1.90692 0.00068 0.00045 -0.00357 -0.00312 1.90380 A85 1.95286 0.00003 -0.00029 -0.00187 -0.00216 1.95071 A86 1.88781 0.00143 -0.00224 0.00470 0.00246 1.89027 A87 1.91463 -0.00025 0.00184 0.00193 0.00377 1.91840 A88 2.02405 -0.00048 -0.00214 -0.00683 -0.00899 2.01506 A89 1.92762 0.00005 -0.00051 0.00080 0.00029 1.92792 A90 1.91025 -0.00006 -0.00062 -0.00110 -0.00171 1.90854 A91 1.83929 0.00020 0.00040 0.00145 0.00184 1.84112 A92 1.89233 0.00030 0.00166 0.00377 0.00541 1.89774 A93 1.86279 0.00003 0.00158 0.00278 0.00435 1.86714 A94 1.93364 -0.00001 0.00038 -0.00094 -0.00056 1.93308 A95 1.92142 0.00017 -0.00044 -0.00024 -0.00068 1.92073 A96 1.94523 -0.00014 0.00035 0.00112 0.00147 1.94670 A97 1.88854 -0.00009 -0.00078 -0.00017 -0.00096 1.88758 A98 1.88462 0.00013 0.00005 0.00023 0.00029 1.88490 A99 1.88872 -0.00006 0.00042 -0.00001 0.00042 1.88913 A100 1.94730 0.00005 0.00128 -0.00111 0.00017 1.94747 A101 1.91632 0.00048 0.00207 0.00265 0.00472 1.92103 A102 1.94864 -0.00016 -0.00122 -0.00156 -0.00278 1.94586 A103 1.87131 -0.00015 0.00039 0.00064 0.00102 1.87233 A104 1.89518 -0.00006 -0.00161 -0.00147 -0.00308 1.89210 A105 1.88231 -0.00017 -0.00095 0.00097 0.00003 1.88234 A106 1.88526 0.00085 -0.00250 0.00043 -0.00199 1.88327 A107 1.81459 -0.00017 -0.00062 -0.00317 -0.00397 1.81062 A108 1.93497 -0.00040 0.00313 -0.00210 0.00104 1.93600 A109 2.00889 -0.00113 -0.00074 0.00347 0.00281 2.01170 A110 1.89993 0.00015 0.00276 0.00062 0.00335 1.90328 A111 1.91870 0.00068 -0.00199 0.00042 -0.00158 1.91713 A112 1.93122 -0.00123 -0.00133 -0.00045 -0.00162 1.92959 A113 1.85906 0.00006 -0.00047 0.00050 -0.00036 1.85870 A114 1.90858 0.00020 0.00239 -0.00146 0.00102 1.90960 A115 1.95162 0.00123 0.00010 0.00224 0.00253 1.95416 A116 1.89773 -0.00011 0.00049 0.00023 0.00063 1.89836 A117 1.91520 -0.00016 -0.00114 -0.00116 -0.00225 1.91295 A118 2.03474 0.00024 0.00439 0.00605 0.01056 2.04530 A119 1.98135 0.00016 -0.00322 -0.00480 -0.00792 1.97343 A120 1.96097 -0.00030 0.00170 -0.00055 0.00110 1.96208 A121 1.74711 0.00007 -0.00045 0.00167 0.00102 1.74812 A122 1.86139 -0.00033 -0.00360 -0.00195 -0.00554 1.85584 A123 1.85849 0.00018 0.00067 -0.00059 0.00009 1.85858 A124 1.92504 0.00037 0.00207 0.00301 0.00518 1.93022 A125 1.89954 -0.00006 -0.00108 -0.00080 -0.00180 1.89774 A126 1.91634 -0.00021 -0.00226 -0.00163 -0.00401 1.91233 A127 1.79496 -0.00037 0.00230 0.00183 0.00373 1.79870 A128 1.97190 0.00023 0.00180 0.00097 0.00293 1.97482 A129 1.95222 0.00004 -0.00259 -0.00319 -0.00567 1.94654 A130 2.15093 0.00065 -0.00019 0.00214 0.00192 2.15284 A131 2.07447 0.00004 0.00034 -0.00030 0.00000 2.07448 A132 2.05733 -0.00068 0.00026 -0.00219 -0.00196 2.05537 A133 2.13358 0.00021 -0.00054 0.00105 0.00051 2.13409 A134 2.11918 0.00029 0.00092 0.00304 0.00395 2.12313 A135 2.03042 -0.00051 -0.00037 -0.00409 -0.00446 2.02596 A136 2.07331 0.00005 0.00028 -0.00040 -0.00012 2.07319 A137 2.13054 0.00007 -0.00006 0.00017 0.00010 2.13065 A138 2.07933 -0.00012 -0.00022 0.00023 0.00002 2.07935 A139 2.26050 -0.00106 -0.00035 -0.00066 -0.00112 2.25938 A140 1.83140 0.00018 0.00025 0.00067 0.00099 1.83239 A141 2.19076 0.00088 0.00035 0.00016 0.00045 2.19121 A142 2.30480 0.00069 0.00086 0.00135 0.00218 2.30699 A143 1.94683 -0.00033 -0.00064 -0.00084 -0.00150 1.94533 A144 2.03131 -0.00036 -0.00017 -0.00039 -0.00055 2.03076 A145 1.98741 -0.00080 -0.00182 -0.00142 -0.00317 1.98424 A146 2.11114 0.00050 0.00222 0.00340 0.00556 2.11670 A147 2.18460 0.00031 -0.00039 -0.00190 -0.00236 2.18224 A148 2.24390 0.00003 -0.00052 -0.00014 -0.00068 2.24322 A149 2.01964 -0.00009 0.00044 -0.00006 0.00037 2.02000 A150 2.01964 0.00006 0.00008 0.00025 0.00032 2.01996 D1 3.03029 -0.00000 -0.00375 -0.01458 -0.01833 3.01197 D2 0.94993 -0.00004 -0.00337 -0.01436 -0.01773 0.93220 D3 -1.14699 -0.00004 -0.00330 -0.01497 -0.01827 -1.16526 D4 2.54084 -0.00014 0.01102 0.00046 0.01147 2.55231 D5 0.63758 0.00039 0.01045 0.00699 0.01747 0.65504 D6 -1.57663 -0.00041 0.01092 0.00058 0.01148 -1.56515 D7 -0.98583 -0.00039 -0.00571 -0.00119 -0.00691 -0.99274 D8 0.85654 0.00029 -0.00422 -0.00062 -0.00483 0.85171 D9 3.11339 -0.00040 -0.00577 -0.00196 -0.00773 3.10567 D10 -2.33995 0.00040 0.02482 0.03716 0.06198 -2.27797 D11 2.11206 0.00070 0.02519 0.04603 0.07123 2.18328 D12 -0.12750 0.00144 0.02568 0.04586 0.07153 -0.05597 D13 -1.76761 -0.00008 -0.00364 -0.00944 -0.01308 -1.78069 D14 2.69025 0.00009 -0.00209 -0.00776 -0.00984 2.68040 D15 0.47674 -0.00015 -0.00283 -0.00954 -0.01237 0.46437 D16 2.56036 0.00009 0.00182 0.00739 0.00921 2.56957 D17 -1.91302 0.00017 0.00106 0.00633 0.00739 -1.90562 D18 0.33426 0.00002 0.00091 0.00633 0.00724 0.34150 D19 -1.71497 -0.00048 0.00255 -0.00004 0.00251 -1.71246 D20 2.76308 0.00084 0.00059 0.00515 0.00574 2.76882 D21 0.49841 0.00047 0.00197 0.00411 0.00608 0.50449 D22 2.89463 0.00065 0.00452 0.00927 0.01380 2.90842 D23 -1.54399 0.00062 0.00477 0.00874 0.01352 -1.53048 D24 0.67485 0.00058 0.00476 0.00832 0.01307 0.68792 D25 -1.60613 -0.00014 -0.00273 -0.00564 -0.00837 -1.61451 D26 2.82896 -0.00006 -0.00192 -0.00432 -0.00624 2.82273 D27 0.60185 0.00021 -0.00252 -0.00306 -0.00559 0.59626 D28 2.71497 0.00036 0.00435 0.00823 0.01258 2.72755 D29 -1.72818 0.00030 0.00455 0.00837 0.01292 -1.71526 D30 0.50335 0.00008 0.00454 0.00710 0.01165 0.51499 D31 -3.11952 -0.00024 -0.00004 -0.00510 -0.00515 -3.12467 D32 1.05230 0.00006 0.00034 -0.00461 -0.00426 1.04804 D33 -1.01294 -0.00026 -0.00344 -0.00055 -0.00400 -1.01694 D34 -2.89213 0.00062 -0.00504 -0.00349 -0.00853 -2.90066 D35 -0.75856 -0.00054 -0.00524 -0.00663 -0.01188 -0.77044 D36 1.33784 0.00008 -0.00328 -0.00512 -0.00841 1.32943 D37 -1.59893 0.00022 0.02408 0.03036 0.05426 -1.54467 D38 2.72735 0.00050 0.02085 0.02706 0.04811 2.77546 D39 0.58516 0.00063 0.02623 0.03256 0.05879 0.64395 D40 -1.76955 -0.00001 0.00140 0.01444 0.01583 -1.75371 D41 0.40056 -0.00011 0.00365 0.02215 0.02581 0.42637 D42 2.44562 -0.00019 0.00324 0.01944 0.02268 2.46830 D43 1.35710 -0.00024 -0.05082 -0.00858 -0.05929 1.29780 D44 -2.90890 0.00016 -0.05069 -0.00565 -0.05642 -2.96532 D45 -0.79870 0.00028 -0.05090 -0.01039 -0.06130 -0.86000 D46 -2.73138 0.00080 -0.01449 -0.01886 -0.03332 -2.76470 D47 -0.58945 -0.00018 -0.01697 -0.01633 -0.03320 -0.62265 D48 1.47153 0.00033 -0.01814 -0.01865 -0.03679 1.43474 D49 2.31501 0.00110 0.02222 0.02830 0.05050 2.36551 D50 0.19025 0.00028 0.02316 0.02552 0.04860 0.23885 D51 -1.87825 0.00033 0.02351 0.02739 0.05093 -1.82733 D52 -1.93532 0.00021 0.00990 0.01640 0.02629 -1.90903 D53 2.20638 0.00023 0.00967 0.01717 0.02684 2.23322 D54 0.19370 0.00015 0.01028 0.01613 0.02640 0.22010 D55 1.16238 0.00017 0.00975 0.01807 0.02783 1.19021 D56 -0.97911 0.00020 0.00953 0.01885 0.02838 -0.95073 D57 -2.99179 0.00012 0.01013 0.01781 0.02794 -2.96385 D58 -0.04531 0.00042 0.00588 0.00230 0.00817 -0.03713 D59 3.12915 0.00014 -0.00560 0.01518 0.00958 3.13873 D60 3.14017 0.00046 0.00605 0.00062 0.00666 -3.13635 D61 0.03144 0.00017 -0.00543 0.01350 0.00807 0.03952 D62 1.39745 0.00002 -0.00849 -0.00737 -0.01586 1.38159 D63 -2.74935 -0.00001 -0.00777 -0.00873 -0.01650 -2.76584 D64 -0.71173 0.00008 -0.00795 -0.00802 -0.01597 -0.72769 D65 -1.50078 -0.00004 -0.00784 -0.00823 -0.01608 -1.51685 D66 0.63561 -0.00006 -0.00712 -0.00959 -0.01671 0.61890 D67 2.67323 0.00002 -0.00730 -0.00888 -0.01618 2.65705 D68 0.05712 0.00008 0.00530 -0.00157 0.00373 0.06084 D69 -3.08382 0.00011 0.00174 0.00260 0.00434 -3.07948 D70 2.95219 0.00016 0.00456 -0.00042 0.00414 2.95632 D71 -0.18875 0.00018 0.00101 0.00375 0.00475 -0.18400 D72 0.00934 0.00012 0.00511 0.00581 0.01094 0.02028 D73 -3.12947 0.00010 0.00309 0.00627 0.00934 -3.12013 D74 3.12944 -0.00006 -0.00215 -0.00566 -0.00780 3.12164 D75 -0.00938 -0.00008 -0.00418 -0.00521 -0.00939 -0.01877 D76 2.30390 0.00068 0.04848 0.08444 0.13286 2.43676 D77 0.28565 0.00099 0.05140 0.08609 0.13752 0.42317 D78 -1.87693 0.00079 0.05238 0.08251 0.13488 -1.74205 D79 -0.82405 0.00048 0.03148 0.04742 0.07887 -0.74518 D80 -2.84230 0.00078 0.03440 0.04907 0.08353 -2.75877 D81 1.27830 0.00059 0.03538 0.04550 0.08089 1.35920 D82 0.05550 -0.00015 -0.02323 -0.02555 -0.04842 0.00708 D83 -3.11986 -0.00014 -0.01621 -0.01991 -0.03569 3.12763 D84 -3.09782 0.00004 -0.00852 0.00631 -0.00225 -3.10007 D85 0.01001 0.00005 -0.00151 0.01195 0.01048 0.02048 D86 3.12044 -0.00002 0.01583 0.01245 0.02878 -3.13397 D87 -0.03002 0.00062 0.01685 0.02216 0.03940 0.00938 D88 -0.01030 -0.00015 0.00247 -0.01695 -0.01451 -0.02481 D89 3.12243 0.00048 0.00350 -0.00723 -0.00389 3.11854 D90 3.11759 -0.00002 0.00311 0.00078 0.00390 3.12149 D91 0.00124 -0.00016 0.00116 -0.00551 -0.00439 -0.00316 D92 0.00563 0.00019 -0.00224 0.01381 0.01161 0.01724 D93 -3.12667 -0.00048 -0.00333 0.00359 0.00048 -3.12619 D94 -3.12902 -0.00002 -0.00477 0.00064 -0.00417 -3.13319 D95 0.00988 0.00000 -0.00281 0.00020 -0.00263 0.00725 D96 -0.00967 -0.00005 0.00290 -0.00435 -0.00143 -0.01110 D97 3.12608 0.00008 0.00162 0.00509 0.00674 3.13282 D98 3.12023 0.00005 0.00309 0.00755 0.01066 3.13089 D99 0.01873 0.00006 -0.00523 0.00085 -0.00445 0.01427 D100 -0.00433 0.00003 0.00104 0.00376 0.00482 0.00050 D101 -3.14007 -0.00010 0.00232 -0.00568 -0.00335 3.13977 D102 -0.98579 -0.00027 -0.01309 0.00126 -0.01180 -0.99759 D103 -3.08227 -0.00035 -0.01398 -0.00878 -0.02274 -3.10501 D104 1.07729 -0.00007 -0.01232 -0.00492 -0.01721 1.06008 D105 1.08301 -0.00006 -0.01395 0.00251 -0.01144 1.07157 D106 -1.01347 -0.00015 -0.01485 -0.00753 -0.02238 -1.03585 D107 -3.13709 0.00014 -0.01319 -0.00367 -0.01685 3.12924 D108 -3.04809 0.00001 -0.01036 0.00243 -0.00794 -3.05603 D109 1.13862 -0.00007 -0.01125 -0.00760 -0.01889 1.11973 D110 -0.98500 0.00021 -0.00959 -0.00374 -0.01336 -0.99836 D111 -3.09714 0.00023 -0.01840 0.01350 -0.00488 -3.10202 D112 -1.01567 0.00002 -0.01777 0.01179 -0.00597 -1.02164 D113 1.10296 -0.00004 -0.01872 0.00940 -0.00931 1.09366 D114 1.10341 0.00010 -0.02131 0.01188 -0.00942 1.09399 D115 -3.09831 -0.00010 -0.02067 0.01016 -0.01051 -3.10882 D116 -0.97967 -0.00017 -0.02163 0.00778 -0.01385 -0.99352 D117 -1.01596 -0.00008 -0.02204 0.00709 -0.01496 -1.03092 D118 1.06550 -0.00028 -0.02141 0.00537 -0.01605 1.04945 D119 -3.09905 -0.00034 -0.02236 0.00298 -0.01938 -3.11843 D120 -0.95116 -0.00015 0.00205 -0.00646 -0.00439 -0.95556 D121 -3.03942 -0.00015 0.00307 -0.00549 -0.00241 -3.04183 D122 1.14782 -0.00010 0.00261 -0.00605 -0.00343 1.14439 D123 1.07001 -0.00000 0.00158 -0.01058 -0.00898 1.06103 D124 -1.01825 0.00000 0.00260 -0.00961 -0.00700 -1.02525 D125 -3.11420 0.00005 0.00214 -0.01017 -0.00802 -3.12222 D126 -3.10693 -0.00002 0.00078 -0.00367 -0.00290 -3.10983 D127 1.08800 -0.00001 0.00180 -0.00270 -0.00092 1.08708 D128 -1.00795 0.00004 0.00134 -0.00326 -0.00194 -1.00989 D129 0.90291 -0.00008 0.01915 0.01426 0.03341 0.93632 D130 2.97507 0.00007 0.02177 0.01608 0.03785 3.01293 D131 -1.22138 0.00007 0.02118 0.01805 0.03922 -1.18216 D132 -1.11545 0.00009 0.02249 0.02193 0.04442 -1.07103 D133 0.95671 0.00023 0.02510 0.02375 0.04887 1.00558 D134 3.04344 0.00024 0.02451 0.02572 0.05023 3.09368 D135 3.05788 -0.00008 0.02393 0.01572 0.03963 3.09751 D136 -1.15315 0.00007 0.02654 0.01754 0.04408 -1.10907 D137 0.93358 0.00007 0.02595 0.01951 0.04545 0.97903 D138 -0.45253 -0.00027 -0.01795 -0.01001 -0.02797 -0.48050 D139 2.65768 0.00002 -0.00701 -0.02226 -0.02928 2.62840 D140 1.69310 0.00047 -0.01692 -0.00131 -0.01823 1.67488 D141 -1.47988 0.00075 -0.00598 -0.01356 -0.01953 -1.49941 D142 -2.47811 0.00000 -0.01943 -0.00557 -0.02500 -2.50311 D143 0.63209 0.00029 -0.00849 -0.01781 -0.02630 0.60579 D144 3.08600 -0.00001 0.00331 -0.00160 0.00170 3.08771 D145 0.97601 0.00003 0.00289 0.00008 0.00296 0.97897 D146 -1.10868 0.00003 0.00311 0.00053 0.00364 -1.10503 D147 -1.10763 -0.00001 0.00311 -0.00171 0.00140 -1.10622 D148 3.06557 0.00004 0.00269 -0.00003 0.00266 3.06823 D149 0.98088 0.00003 0.00291 0.00043 0.00334 0.98422 D150 0.98919 -0.00005 0.00292 -0.00190 0.00102 0.99021 D151 -1.12080 -0.00001 0.00250 -0.00022 0.00228 -1.11852 D152 3.07770 -0.00001 0.00272 0.00024 0.00296 3.08066 D153 -3.08729 0.00002 0.00781 -0.00731 0.00050 -3.08679 D154 -0.99696 -0.00001 0.00642 -0.00961 -0.00318 -1.00014 D155 1.04896 0.00002 0.00768 -0.00641 0.00126 1.05022 D156 -0.95847 0.00000 0.00797 -0.00797 -0.00001 -0.95848 D157 1.13187 -0.00004 0.00658 -0.01027 -0.00369 1.12818 D158 -3.10540 -0.00001 0.00784 -0.00707 0.00075 -3.10465 D159 1.13644 0.00001 0.00799 -0.00900 -0.00100 1.13543 D160 -3.05641 -0.00003 0.00661 -0.01130 -0.00469 -3.06110 D161 -1.01050 -0.00000 0.00786 -0.00810 -0.00025 -1.01074 D162 1.06226 -0.00061 0.00917 0.03855 0.04787 1.11012 D163 3.13160 -0.00055 0.00777 0.04033 0.04797 -3.10361 D164 -1.03417 -0.00003 0.00673 0.04047 0.04720 -0.98697 D165 -1.04470 0.00014 0.00974 0.03933 0.04921 -0.99549 D166 1.02464 0.00020 0.00834 0.04111 0.04932 1.07396 D167 -3.14113 0.00072 0.00730 0.04125 0.04854 -3.09259 D168 3.12765 -0.00052 0.00911 0.03497 0.04422 -3.11131 D169 -1.08619 -0.00046 0.00771 0.03675 0.04433 -1.04186 D170 1.03122 0.00006 0.00668 0.03689 0.04356 1.07477 D171 2.48502 -0.00038 -0.03359 -0.05097 -0.08455 2.40046 D172 -0.65722 -0.00040 -0.03007 -0.05510 -0.08516 -0.74239 D173 0.34737 -0.00028 -0.03188 -0.04874 -0.08061 0.26675 D174 -2.79488 -0.00031 -0.02836 -0.05287 -0.08123 -2.87610 D175 -1.64187 -0.00055 -0.03463 -0.05433 -0.08897 -1.73084 D176 1.49907 -0.00058 -0.03111 -0.05846 -0.08958 1.40949 D177 2.88432 0.00025 0.00121 -0.00101 0.00016 2.88448 D178 0.74015 -0.00013 0.00317 0.00051 0.00359 0.74374 D179 -1.19260 -0.00025 0.00372 0.00110 0.00479 -1.18781 D180 -1.34049 0.00058 -0.00267 -0.00075 -0.00342 -1.34391 D181 2.79853 0.00019 -0.00071 0.00077 0.00002 2.79855 D182 0.86578 0.00007 -0.00016 0.00135 0.00121 0.86699 D183 0.81215 0.00048 -0.00114 0.00299 0.00187 0.81403 D184 -1.33201 0.00010 0.00082 0.00451 0.00531 -1.32671 D185 3.01842 -0.00002 0.00137 0.00510 0.00650 3.02492 D186 -1.73853 -0.00022 -0.02099 -0.02476 -0.04569 -1.78422 D187 0.28495 -0.00031 -0.02015 -0.02342 -0.04353 0.24142 D188 2.39256 -0.00038 -0.02089 -0.02560 -0.04648 2.34608 D189 2.43290 0.00053 -0.01912 -0.02585 -0.04495 2.38795 D190 -1.82680 0.00044 -0.01827 -0.02451 -0.04279 -1.86958 D191 0.28081 0.00037 -0.01902 -0.02669 -0.04574 0.23507 D192 0.32562 -0.00003 -0.01903 -0.02682 -0.04587 0.27975 D193 2.34911 -0.00013 -0.01818 -0.02548 -0.04371 2.30540 D194 -1.82647 -0.00020 -0.01893 -0.02766 -0.04667 -1.87314 D195 -0.74342 0.00008 0.01030 0.01154 0.02183 -0.72160 D196 -2.78512 -0.00014 0.00725 0.00754 0.01483 -2.77030 D197 1.37702 -0.00021 0.00502 0.00690 0.01198 1.38900 D198 1.43787 0.00050 0.01363 0.01745 0.03110 1.46896 D199 -0.60383 0.00029 0.01059 0.01345 0.02410 -0.57973 D200 -2.72488 0.00022 0.00835 0.01281 0.02125 -2.70362 D201 -2.91030 0.00023 0.00975 0.01580 0.02550 -2.88481 D202 1.33118 0.00001 0.00670 0.01180 0.01850 1.34968 D203 -0.78986 -0.00006 0.00447 0.01116 0.01565 -0.77421 D204 0.02608 -0.00007 -0.00082 -0.00339 -0.00427 0.02181 D205 3.14146 0.00008 0.00120 0.00314 0.00434 -3.13738 D206 -3.11273 -0.00009 -0.00286 -0.00293 -0.00586 -3.11859 D207 0.00266 0.00006 -0.00083 0.00360 0.00275 0.00540 D208 -0.00730 0.00007 0.00027 -0.00437 -0.00410 -0.01140 D209 -3.12798 -0.00007 -0.00137 -0.00962 -0.01101 -3.13898 D210 3.10228 0.00003 0.00690 0.00095 0.00794 3.11022 D211 -0.01839 -0.00010 0.00526 -0.00429 0.00103 -0.01736 Item Value Threshold Converged? Maximum Force 0.002810 0.002500 NO RMS Force 0.000458 0.001667 YES Maximum Displacement 0.869528 0.010000 NO RMS Displacement 0.174118 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H36N7O16P3S)] Deg. of freedom 246 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 12.571387 1.630347 1.153062 2 15 0 -0.873504 -2.594216 -3.235236 3 15 0 -2.889198 -3.617904 -1.340675 4 15 0 -5.356191 -0.786750 4.129135 5 8 0 -1.383200 -3.437336 -1.928701 6 8 0 0.550243 -2.106792 -2.718880 7 8 0 -2.846518 -2.592346 -0.114817 8 8 0 -4.784137 0.311276 3.106203 9 8 0 -1.826984 -1.292557 -3.187150 10 8 0 -2.754808 -5.036361 -0.591065 11 8 0 -4.730200 -0.298780 5.529122 12 8 0 -6.897930 -0.354722 4.273997 13 8 0 1.393848 0.926714 0.043043 14 8 0 -5.500331 2.392151 1.530362 15 8 0 -2.815411 0.198510 0.516028 16 8 0 -0.844859 -3.326632 -4.509754 17 8 0 -3.993879 -3.490800 -2.310978 18 8 0 -5.108741 -2.199474 3.753731 19 8 0 3.963156 1.420284 0.187848 20 8 0 9.122519 -1.665357 1.270343 21 7 0 4.435587 -0.598375 1.135466 22 7 0 8.633638 0.544835 1.479007 23 7 0 -2.130436 5.700794 -3.379244 24 7 0 -2.786960 2.411923 -0.201396 25 7 0 -1.313566 3.301674 -1.667727 26 7 0 -4.173334 5.596320 -2.279388 27 7 0 -4.676081 3.950132 -0.592102 28 6 0 2.179178 -0.997492 -1.287943 29 6 0 2.225093 -0.220572 0.070365 30 6 0 10.904457 1.055419 0.602060 31 6 0 0.691223 -1.332135 -1.499661 32 6 0 9.996339 0.926586 1.831209 33 6 0 5.789323 -0.254951 1.558112 34 6 0 -4.048214 -1.882639 0.260227 35 6 0 6.862018 -1.005831 0.752845 36 6 0 2.685660 -0.123667 -2.448386 37 6 0 2.991501 -2.301908 -1.193392 38 6 0 -3.263757 1.508333 0.837030 39 6 0 -3.659691 -0.751995 1.194982 40 6 0 -4.797152 1.359136 0.927053 41 6 0 -4.895487 0.036408 1.695656 42 6 0 3.633793 0.265452 0.463878 43 6 0 8.308877 -0.754541 1.189022 44 6 0 -2.931472 5.106932 -2.468785 45 6 0 -3.436543 3.471027 -0.807095 46 6 0 -2.508743 3.994513 -1.711502 47 6 0 -1.513292 2.382074 -0.753900 48 6 0 -4.952858 5.005635 -1.368335 49 1 0 13.182495 1.490254 -0.042005 50 1 0 -2.228271 -1.140995 -4.059296 51 1 0 -3.095653 -5.750218 -1.157189 52 1 0 -3.882802 -0.742734 5.699736 53 1 0 -7.440844 -1.112365 4.549933 54 1 0 2.004739 1.676130 -0.115059 55 1 0 -5.490317 3.116793 0.858156 56 1 0 4.093994 -1.531931 1.319806 57 1 0 7.981370 1.280201 1.244284 58 1 0 -2.469021 6.505367 -3.884101 59 1 0 -1.191844 5.363691 -3.526250 60 1 0 1.841262 -0.889083 0.854500 61 1 0 10.989804 0.079304 0.119996 62 1 0 10.484672 1.775448 -0.107160 63 1 0 0.299077 -1.927234 -0.667242 64 1 0 0.100706 -0.419624 -1.592766 65 1 0 9.950729 1.873488 2.379083 66 1 0 10.393601 0.160642 2.501563 67 1 0 5.895743 -0.470182 2.627594 68 1 0 5.864103 0.826553 1.426990 69 1 0 -4.548417 -1.511876 -0.638659 70 1 0 -4.712330 -2.564527 0.802478 71 1 0 6.715497 -2.086767 0.835587 72 1 0 6.764628 -0.749421 -0.310741 73 1 0 2.670628 -2.917165 -0.340838 74 1 0 2.129753 0.818220 -2.496120 75 1 0 2.550611 -0.647515 -3.398862 76 1 0 3.747688 0.115795 -2.337149 77 1 0 2.847911 -2.899434 -2.097135 78 1 0 4.062547 -2.100754 -1.090816 79 1 0 -2.862960 1.833618 1.807354 80 1 0 -3.120432 -1.171717 2.050431 81 1 0 -5.149633 1.152593 -0.098328 82 1 0 -5.841234 -0.474501 1.495665 83 1 0 -0.779447 1.651546 -0.436144 84 1 0 -5.942738 5.437829 -1.242273 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0569863 0.0204659 0.0195920 808 basis functions, 1584 primitive gaussians, 808 cartesian basis functions 200 alpha electrons 200 beta electrons nuclear repulsion energy 7512.8747962952 Hartrees. NAtoms= 84 NActive= 84 NUniq= 84 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) (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) (A) (A) (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= 9.98D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -3831.27509850 A.U. after 13 cycles Convg = 0.5907D-08 -V/T = 2.0071 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003147038 RMS 0.000590992 Step number 22 out of a maximum of 457 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 8.27D-01 RLast= 5.00D-01 DXMaxT set to 7.07D-01 Eigenvalues --- 0.00214 0.00230 0.00242 0.00251 0.00256 Eigenvalues --- 0.00346 0.00352 0.00449 0.00570 0.00722 Eigenvalues --- 0.01039 0.01129 0.01378 0.01648 0.01716 Eigenvalues --- 0.01831 0.01878 0.01883 0.02099 0.02148 Eigenvalues --- 0.02164 0.02187 0.02218 0.02228 0.02298 Eigenvalues --- 0.02323 0.02383 0.02401 0.02425 0.02462 Eigenvalues --- 0.02532 0.02646 0.02746 0.02866 0.02891 Eigenvalues --- 0.02904 0.03008 0.03069 0.03198 0.03683 Eigenvalues --- 0.04003 0.04167 0.04429 0.04436 0.04457 Eigenvalues --- 0.04676 0.04836 0.04964 0.05012 0.05053 Eigenvalues --- 0.05067 0.05130 0.05225 0.05343 0.05349 Eigenvalues --- 0.05351 0.05387 0.05432 0.05460 0.05471 Eigenvalues --- 0.05475 0.05490 0.05512 0.05547 0.05555 Eigenvalues --- 0.05572 0.05647 0.05660 0.05768 0.05795 Eigenvalues --- 0.05823 0.05924 0.06258 0.06400 0.06498 Eigenvalues --- 0.06947 0.07443 0.07643 0.08784 0.08995 Eigenvalues --- 0.09809 0.09919 0.10105 0.10191 0.10653 Eigenvalues --- 0.10883 0.11679 0.11903 0.12961 0.12979 Eigenvalues --- 0.13221 0.13286 0.13530 0.13820 0.13997 Eigenvalues --- 0.14084 0.14193 0.14229 0.14259 0.14855 Eigenvalues --- 0.15127 0.15332 0.15557 0.15702 0.15762 Eigenvalues --- 0.15847 0.15989 0.15993 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16003 0.16005 0.16010 Eigenvalues --- 0.16019 0.16030 0.16050 0.16111 0.16216 Eigenvalues --- 0.16437 0.16538 0.16655 0.17520 0.17609 Eigenvalues --- 0.17829 0.18201 0.18972 0.20399 0.20565 Eigenvalues --- 0.21487 0.21594 0.21684 0.21721 0.21920 Eigenvalues --- 0.21950 0.21996 0.22021 0.22057 0.22074 Eigenvalues --- 0.22118 0.22343 0.22728 0.23219 0.23623 Eigenvalues --- 0.23860 0.24050 0.24471 0.24887 0.24908 Eigenvalues --- 0.24982 0.24999 0.25002 0.25041 0.25062 Eigenvalues --- 0.25245 0.25380 0.25738 0.25966 0.26047 Eigenvalues --- 0.26320 0.26504 0.26722 0.27097 0.27436 Eigenvalues --- 0.27706 0.28039 0.29685 0.33700 0.33858 Eigenvalues --- 0.33954 0.34046 0.34112 0.34148 0.34200 Eigenvalues --- 0.34215 0.34265 0.34292 0.34298 0.34338 Eigenvalues --- 0.34429 0.34459 0.34487 0.34530 0.34556 Eigenvalues --- 0.34572 0.34630 0.34673 0.34732 0.35143 Eigenvalues --- 0.35708 0.36233 0.36399 0.36453 0.38598 Eigenvalues --- 0.39161 0.39718 0.39960 0.41524 0.42479 Eigenvalues --- 0.43230 0.43834 0.44176 0.45179 0.45428 Eigenvalues --- 0.47807 0.48336 0.50087 0.50427 0.50803 Eigenvalues --- 0.51182 0.51476 0.51773 0.52908 0.53278 Eigenvalues --- 0.54361 0.55634 0.56288 0.58003 0.59260 Eigenvalues --- 0.61086 0.61126 0.61867 0.64045 0.64562 Eigenvalues --- 0.65183 0.69584 0.70588 0.76563 0.76791 Eigenvalues --- 0.77045 0.79189 0.89397 0.93238 0.93605 Eigenvalues --- 0.94274 0.95434 0.97674 0.98743 0.99151 Eigenvalues --- 0.99534 1.00414 1.00741 1.01243 1.02218 Eigenvalues --- 4.920281000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.689 < 0.840 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 0.96064 0.03936 Cosine: 0.999 > 0.970 Length: 1.001 GDIIS step was calculated using 2 of the last 22 vectors. Iteration 1 RMS(Cart)= 0.09470083 RMS(Int)= 0.00244748 Iteration 2 RMS(Cart)= 0.00407719 RMS(Int)= 0.00002689 Iteration 3 RMS(Cart)= 0.00001579 RMS(Int)= 0.00002641 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002641 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.49104 -0.00007 -0.00001 -0.00014 -0.00015 3.49089 R2 2.55026 0.00001 -0.00000 -0.00002 -0.00002 2.55024 R3 3.09227 0.00097 -0.00003 0.00052 0.00049 3.09276 R4 3.00654 0.00094 -0.00006 0.00230 0.00224 3.00878 R5 3.05046 0.00081 -0.00008 0.00182 0.00174 3.05220 R6 2.77838 -0.00035 0.00001 -0.00061 -0.00059 2.77779 R7 3.07417 -0.00046 0.00013 -0.00279 -0.00266 3.07151 R8 3.02139 -0.00021 -0.00010 0.00123 0.00113 3.02252 R9 3.04240 0.00042 -0.00007 0.00124 0.00117 3.04357 R10 2.78884 -0.00046 -0.00001 -0.00012 -0.00013 2.78871 R11 3.03493 -0.00008 0.00000 -0.00063 -0.00063 3.03430 R12 3.04119 0.00012 -0.00009 0.00123 0.00114 3.04233 R13 3.03805 0.00066 -0.00010 0.00211 0.00201 3.04006 R14 2.80161 -0.00042 -0.00003 0.00024 0.00021 2.80183 R15 2.74268 0.00049 -0.00007 0.00173 0.00166 2.74434 R16 2.73091 -0.00037 -0.00007 0.00133 0.00126 2.73217 R17 2.72382 0.00102 0.00010 -0.00074 -0.00064 2.72319 R18 1.83667 -0.00017 0.00001 -0.00061 -0.00059 1.83608 R19 1.83825 -0.00030 0.00001 -0.00080 -0.00079 1.83746 R20 1.83633 -0.00022 0.00000 -0.00053 -0.00052 1.83581 R21 1.83695 -0.00023 0.00001 -0.00063 -0.00062 1.83633 R22 2.67780 -0.00080 0.00004 -0.00388 -0.00384 2.67396 R23 1.85136 -0.00025 0.00001 -0.00053 -0.00052 1.85084 R24 2.62227 0.00055 0.00018 -0.00007 0.00011 2.62238 R25 1.86793 -0.00066 -0.00015 0.00033 0.00018 1.86811 R26 2.68560 -0.00090 0.00007 -0.00156 -0.00145 2.68415 R27 2.72360 -0.00023 -0.00003 -0.00109 -0.00114 2.72246 R28 2.32852 -0.00028 -0.00001 0.00021 0.00019 2.32871 R29 2.31305 -0.00006 -0.00001 0.00020 0.00019 2.31324 R30 2.75743 -0.00036 0.00005 -0.00166 -0.00161 2.75582 R31 2.56342 -0.00027 0.00003 -0.00114 -0.00111 2.56231 R32 1.91058 -0.00014 0.00001 -0.00074 -0.00073 1.90985 R33 2.75585 -0.00027 0.00005 -0.00173 -0.00168 2.75417 R34 2.58964 -0.00018 -0.00000 -0.00012 -0.00012 2.58952 R35 1.90976 -0.00007 -0.00001 -0.00016 -0.00017 1.90959 R36 2.55167 0.00006 0.00002 -0.00012 -0.00011 2.55156 R37 1.90559 -0.00003 0.00000 -0.00035 -0.00035 1.90524 R38 1.90498 0.00000 -0.00000 -0.00023 -0.00023 1.90474 R39 2.75287 0.00019 -0.00005 -0.00076 -0.00081 2.75206 R40 2.61202 0.00090 0.00016 -0.00290 -0.00272 2.60930 R41 2.62419 0.00014 -0.00002 -0.00046 -0.00045 2.62374 R42 2.61192 -0.00025 0.00006 -0.00110 -0.00107 2.61085 R43 2.47881 -0.00070 -0.00006 0.00031 0.00025 2.47906 R44 2.54769 -0.00016 -0.00002 0.00014 0.00012 2.54781 R45 2.52587 -0.00002 0.00001 0.00065 0.00066 2.52653 R46 2.54392 0.00005 0.00000 -0.00113 -0.00112 2.54280 R47 2.53056 -0.00000 -0.00001 -0.00032 -0.00033 2.53023 R48 2.95832 0.00088 0.00009 0.00002 0.00011 2.95843 R49 2.90970 -0.00067 0.00006 -0.00077 -0.00071 2.90899 R50 2.90719 -0.00018 -0.00007 0.00012 0.00005 2.90723 R51 2.90939 0.00004 0.00001 0.00044 0.00045 2.90984 R52 2.91258 0.00004 0.00012 -0.00165 -0.00153 2.91105 R53 2.07793 0.00006 -0.00006 0.00133 0.00128 2.07920 R54 2.89818 0.00006 -0.00001 0.00030 0.00029 2.89847 R55 2.06359 0.00005 -0.00000 0.00026 0.00026 2.06385 R56 2.06807 0.00004 0.00001 -0.00003 -0.00003 2.06804 R57 2.07082 -0.00003 0.00001 -0.00026 -0.00025 2.07057 R58 2.06150 0.00013 -0.00000 0.00044 0.00044 2.06193 R59 2.06911 0.00005 0.00000 0.00010 0.00011 2.06922 R60 2.06479 0.00001 -0.00001 0.00006 0.00005 2.06484 R61 2.90487 0.00016 -0.00004 0.00146 0.00142 2.90629 R62 2.07133 0.00001 0.00000 -0.00008 -0.00008 2.07126 R63 2.06356 0.00003 -0.00000 -0.00002 -0.00002 2.06354 R64 2.86783 0.00010 0.00006 -0.00118 -0.00111 2.86671 R65 2.06635 -0.00007 0.00003 -0.00031 -0.00028 2.06606 R66 2.07014 -0.00014 0.00001 -0.00068 -0.00067 2.06947 R67 2.89492 -0.00033 0.00004 -0.00154 -0.00149 2.89343 R68 2.06728 0.00000 0.00003 -0.00050 -0.00046 2.06681 R69 2.07564 0.00002 -0.00000 -0.00004 -0.00004 2.07560 R70 2.06876 -0.00002 0.00002 -0.00009 -0.00007 2.06869 R71 2.06669 -0.00004 0.00001 0.00002 0.00003 2.06672 R72 2.06804 0.00037 0.00003 0.00031 0.00034 2.06838 R73 2.07728 -0.00006 0.00002 -0.00034 -0.00032 2.07696 R74 2.06526 0.00009 -0.00002 -0.00002 -0.00004 2.06522 R75 2.06847 -0.00023 -0.00005 0.00054 0.00050 2.06897 R76 2.91635 0.00013 -0.00021 0.00318 0.00301 2.91935 R77 2.07696 0.00009 -0.00005 0.00133 0.00127 2.07823 R78 2.92721 -0.00004 -0.00017 0.00172 0.00150 2.92871 R79 2.06902 -0.00009 0.00002 -0.00059 -0.00057 2.06845 R80 2.89691 0.00090 -0.00019 0.00514 0.00494 2.90185 R81 2.08582 -0.00019 -0.00009 0.00087 0.00077 2.08660 R82 2.06617 -0.00006 -0.00002 0.00045 0.00043 2.06660 R83 2.66556 0.00005 -0.00001 -0.00012 -0.00013 2.66543 R84 2.64075 0.00048 -0.00000 0.00036 0.00036 2.64111 R85 2.04682 -0.00037 0.00002 -0.00198 -0.00196 2.04486 R86 2.05498 0.00008 0.00001 -0.00032 -0.00031 2.05467 A1 1.68320 0.00006 -0.00000 0.00033 0.00033 1.68353 A2 1.74920 0.00164 0.00037 -0.00031 0.00005 1.74925 A3 1.78002 0.00056 -0.00024 0.00448 0.00423 1.78426 A4 2.02811 -0.00093 -0.00017 0.00019 0.00002 2.02813 A5 1.84613 -0.00178 0.00019 -0.00146 -0.00127 1.84486 A6 2.00041 0.00065 -0.00013 -0.00029 -0.00043 1.99998 A7 2.02531 -0.00004 0.00005 -0.00208 -0.00204 2.02327 A8 1.75303 -0.00144 0.00009 0.00218 0.00227 1.75531 A9 1.76075 0.00172 0.00002 0.00047 0.00049 1.76125 A10 2.03280 -0.00053 -0.00010 -0.00010 -0.00020 2.03260 A11 1.77820 -0.00047 0.00009 -0.00050 -0.00040 1.77780 A12 2.05877 0.00120 -0.00003 -0.00083 -0.00086 2.05791 A13 2.03140 -0.00050 -0.00004 -0.00080 -0.00084 2.03056 A14 1.78056 -0.00003 -0.00004 0.00084 0.00080 1.78136 A15 1.78774 -0.00018 0.00009 -0.00262 -0.00253 1.78522 A16 2.01613 0.00040 -0.00008 0.00299 0.00291 2.01904 A17 1.78560 0.00019 -0.00000 0.00102 0.00102 1.78662 A18 2.03117 -0.00014 0.00004 -0.00098 -0.00094 2.03023 A19 2.02523 -0.00025 0.00000 -0.00138 -0.00138 2.02385 A20 2.25771 -0.00315 0.00005 -0.00496 -0.00492 2.25280 A21 2.12126 -0.00222 0.00047 -0.00099 -0.00052 2.12074 A22 2.08494 0.00171 -0.00001 -0.00546 -0.00546 2.07948 A23 2.05490 0.00013 0.00020 -0.00257 -0.00238 2.05252 A24 1.92079 -0.00010 0.00012 -0.00192 -0.00180 1.91898 A25 1.92446 0.00000 -0.00003 0.00102 0.00099 1.92545 A26 1.93201 -0.00001 0.00006 -0.00059 -0.00054 1.93148 A27 1.93022 -0.00009 -0.00006 0.00070 0.00064 1.93086 A28 1.83036 -0.00059 -0.00020 -0.00122 -0.00141 1.82895 A29 1.81826 0.00252 -0.00010 0.01860 0.01850 1.83676 A30 1.89296 0.00050 0.00012 -0.00033 -0.00040 1.89256 A31 2.14348 -0.00025 0.00000 -0.00054 -0.00054 2.14294 A32 2.06913 0.00020 0.00002 0.00052 0.00053 2.06966 A33 2.06982 0.00005 -0.00002 0.00019 0.00017 2.06999 A34 2.11854 0.00033 -0.00001 0.00248 0.00247 2.12101 A35 2.05863 0.00001 -0.00002 0.00052 0.00049 2.05912 A36 2.08042 -0.00030 0.00003 -0.00161 -0.00158 2.07883 A37 2.08208 0.00000 -0.00001 0.00006 0.00002 2.08210 A38 2.09856 0.00003 0.00002 -0.00023 -0.00024 2.09832 A39 2.10183 -0.00004 0.00001 -0.00038 -0.00041 2.10142 A40 2.25729 0.00252 0.00048 -0.00621 -0.00591 2.25138 A41 2.17789 -0.00206 -0.00040 0.00424 0.00366 2.18154 A42 1.84747 -0.00046 -0.00006 0.00091 0.00079 1.84827 A43 1.81504 0.00002 -0.00007 0.00074 0.00067 1.81571 A44 2.06297 -0.00012 -0.00002 0.00044 0.00041 2.06339 A45 1.95871 0.00037 -0.00001 -0.00070 -0.00070 1.95802 A46 1.82917 -0.00011 0.00030 0.00013 0.00043 1.82960 A47 1.94222 -0.00085 -0.00028 0.00092 0.00065 1.94287 A48 1.93020 0.00115 0.00025 0.00179 0.00205 1.93225 A49 1.91546 0.00070 -0.00004 0.00080 0.00075 1.91621 A50 1.91154 -0.00069 -0.00012 -0.00151 -0.00163 1.90991 A51 1.93249 -0.00019 -0.00009 -0.00205 -0.00214 1.93035 A52 1.94752 0.00032 -0.00012 0.00028 0.00016 1.94768 A53 1.86060 -0.00046 -0.00017 -0.00153 -0.00170 1.85890 A54 1.87676 -0.00010 0.00012 -0.00034 -0.00022 1.87655 A55 1.98759 -0.00015 -0.00016 0.00318 0.00302 1.99062 A56 1.88261 0.00008 0.00022 -0.00069 -0.00047 1.88214 A57 1.90571 0.00031 0.00013 -0.00109 -0.00096 1.90475 A58 1.89799 0.00002 -0.00002 0.00052 0.00050 1.89850 A59 1.91700 -0.00007 0.00001 -0.00066 -0.00065 1.91635 A60 1.91203 0.00002 -0.00002 0.00036 0.00034 1.91237 A61 1.90180 0.00009 0.00002 0.00045 0.00048 1.90228 A62 1.92573 -0.00003 0.00002 -0.00044 -0.00042 1.92531 A63 1.90923 -0.00003 -0.00001 -0.00024 -0.00025 1.90898 A64 1.90221 0.00006 -0.00025 -0.00307 -0.00333 1.89888 A65 1.88968 0.00032 0.00012 0.00236 0.00248 1.89216 A66 1.89884 -0.00030 -0.00007 0.00051 0.00043 1.89927 A67 1.93841 -0.00006 0.00009 -0.00208 -0.00198 1.93643 A68 1.93162 -0.00008 0.00012 0.00088 0.00101 1.93263 A69 1.90221 0.00006 -0.00001 0.00148 0.00146 1.90367 A70 1.96246 0.00005 0.00002 -0.00026 -0.00024 1.96223 A71 1.88421 -0.00001 0.00003 -0.00035 -0.00032 1.88389 A72 1.88011 0.00001 -0.00009 0.00197 0.00188 1.88199 A73 1.93162 -0.00004 -0.00001 -0.00044 -0.00045 1.93117 A74 1.91273 0.00000 0.00003 -0.00032 -0.00029 1.91244 A75 1.89061 -0.00001 0.00001 -0.00055 -0.00054 1.89007 A76 1.96136 0.00032 -0.00005 0.00228 0.00224 1.96359 A77 1.90337 -0.00013 0.00003 -0.00115 -0.00112 1.90224 A78 1.83573 0.00006 -0.00004 0.00224 0.00220 1.83793 A79 1.92566 -0.00013 0.00003 -0.00173 -0.00170 1.92396 A80 1.95314 -0.00020 0.00004 -0.00167 -0.00163 1.95151 A81 1.88072 0.00009 -0.00001 0.00011 0.00010 1.88082 A82 1.88899 -0.00212 0.00009 0.00190 0.00199 1.89098 A83 1.91088 -0.00009 -0.00005 -0.00226 -0.00231 1.90857 A84 1.90380 0.00142 0.00012 0.00018 0.00029 1.90410 A85 1.95071 0.00080 0.00008 -0.00417 -0.00409 1.94662 A86 1.89027 0.00015 -0.00010 0.00172 0.00163 1.89189 A87 1.91840 -0.00015 -0.00015 0.00273 0.00259 1.92099 A88 2.01506 -0.00069 0.00035 -0.00871 -0.00836 2.00670 A89 1.92792 -0.00001 -0.00001 -0.00080 -0.00081 1.92710 A90 1.90854 0.00013 0.00007 -0.00091 -0.00084 1.90769 A91 1.84112 0.00035 -0.00007 0.00290 0.00281 1.84393 A92 1.89774 0.00027 -0.00021 0.00448 0.00425 1.90200 A93 1.86714 -0.00001 -0.00017 0.00413 0.00395 1.87110 A94 1.93308 0.00010 0.00002 0.00103 0.00106 1.93413 A95 1.92073 0.00008 0.00003 -0.00073 -0.00070 1.92003 A96 1.94670 -0.00040 -0.00006 -0.00119 -0.00125 1.94545 A97 1.88758 -0.00002 0.00004 -0.00011 -0.00008 1.88750 A98 1.88490 0.00013 -0.00001 0.00117 0.00115 1.88606 A99 1.88913 0.00012 -0.00002 -0.00013 -0.00015 1.88898 A100 1.94747 -0.00001 -0.00001 0.00116 0.00115 1.94862 A101 1.92103 -0.00020 -0.00019 0.00108 0.00089 1.92193 A102 1.94586 0.00026 0.00011 -0.00097 -0.00087 1.94500 A103 1.87233 -0.00000 -0.00004 -0.00010 -0.00014 1.87219 A104 1.89210 0.00006 0.00012 0.00074 0.00087 1.89296 A105 1.88234 -0.00012 -0.00000 -0.00199 -0.00199 1.88035 A106 1.88327 -0.00198 0.00008 -0.00833 -0.00823 1.87505 A107 1.81062 -0.00005 0.00016 -0.00093 -0.00083 1.80979 A108 1.93600 0.00055 -0.00004 0.00660 0.00657 1.94257 A109 2.01170 0.00254 -0.00011 0.00098 0.00088 2.01258 A110 1.90328 -0.00011 -0.00013 0.00386 0.00373 1.90701 A111 1.91713 -0.00098 0.00006 -0.00215 -0.00210 1.91503 A112 1.92959 -0.00018 0.00006 -0.00253 -0.00241 1.92719 A113 1.85870 0.00006 0.00001 -0.00114 -0.00127 1.85743 A114 1.90960 -0.00044 -0.00004 0.00027 0.00027 1.90987 A115 1.95416 0.00074 -0.00010 0.00128 0.00125 1.95541 A116 1.89836 -0.00035 -0.00002 0.00211 0.00205 1.90041 A117 1.91295 0.00017 0.00009 -0.00008 0.00003 1.91297 A118 2.04530 -0.00014 -0.00042 0.00316 0.00278 2.04807 A119 1.97343 -0.00018 0.00031 -0.01000 -0.00963 1.96380 A120 1.96208 0.00058 -0.00004 0.00459 0.00454 1.96662 A121 1.74812 0.00002 -0.00004 0.00113 0.00100 1.74912 A122 1.85584 -0.00021 0.00022 -0.00355 -0.00334 1.85251 A123 1.85858 -0.00015 -0.00000 0.00467 0.00469 1.86327 A124 1.93022 0.00018 -0.00020 0.00454 0.00437 1.93459 A125 1.89774 0.00011 0.00007 -0.00110 -0.00100 1.89674 A126 1.91233 -0.00011 0.00016 -0.00266 -0.00256 1.90976 A127 1.79870 -0.00039 -0.00015 0.00517 0.00485 1.80354 A128 1.97482 0.00016 -0.00012 0.00189 0.00184 1.97667 A129 1.94654 0.00004 0.00022 -0.00752 -0.00725 1.93929 A130 2.15284 -0.00019 -0.00008 -0.00073 -0.00080 2.15204 A131 2.07448 0.00019 -0.00000 0.00165 0.00165 2.07612 A132 2.05537 0.00001 0.00008 -0.00085 -0.00078 2.05459 A133 2.13409 0.00012 -0.00002 0.00057 0.00055 2.13464 A134 2.12313 0.00034 -0.00016 0.00359 0.00343 2.12656 A135 2.02596 -0.00046 0.00018 -0.00416 -0.00398 2.02198 A136 2.07319 -0.00006 0.00000 0.00043 0.00043 2.07363 A137 2.13065 -0.00002 -0.00000 0.00011 0.00011 2.13075 A138 2.07935 0.00009 -0.00000 -0.00054 -0.00054 2.07881 A139 2.25938 0.00085 0.00004 -0.00157 -0.00157 2.25780 A140 1.83239 -0.00023 -0.00004 0.00050 0.00049 1.83288 A141 2.19121 -0.00062 -0.00002 0.00128 0.00124 2.19245 A142 2.30699 -0.00035 -0.00009 0.00133 0.00124 2.30822 A143 1.94533 0.00012 0.00006 -0.00087 -0.00082 1.94451 A144 2.03076 0.00024 0.00002 -0.00039 -0.00036 2.03040 A145 1.98424 0.00057 0.00012 -0.00113 -0.00099 1.98325 A146 2.11670 -0.00099 -0.00022 -0.00067 -0.00095 2.11575 A147 2.18224 0.00042 0.00009 0.00182 0.00185 2.18410 A148 2.24322 0.00005 0.00003 0.00002 0.00004 2.24326 A149 2.02000 -0.00006 -0.00001 0.00008 0.00006 2.02007 A150 2.01996 0.00001 -0.00001 -0.00009 -0.00011 2.01985 D1 3.01197 0.00004 0.00072 -0.01166 -0.01094 3.00102 D2 0.93220 -0.00005 0.00070 -0.01214 -0.01144 0.92076 D3 -1.16526 0.00003 0.00072 -0.01166 -0.01094 -1.17620 D4 2.55231 -0.00259 -0.00045 0.01744 0.01699 2.56931 D5 0.65504 -0.00132 -0.00069 0.01790 0.01721 0.67225 D6 -1.56515 -0.00112 -0.00045 0.01696 0.01651 -1.54864 D7 -0.99274 -0.00073 0.00027 -0.00480 -0.00453 -0.99727 D8 0.85171 -0.00004 0.00019 -0.00049 -0.00031 0.85141 D9 3.10567 -0.00108 0.00030 -0.00466 -0.00436 3.10131 D10 -2.27797 0.00155 -0.00244 0.04962 0.04718 -2.23080 D11 2.18328 0.00011 -0.00280 0.04883 0.04603 2.22931 D12 -0.05597 0.00077 -0.00282 0.05200 0.04919 -0.00679 D13 -1.78069 -0.00174 0.00051 -0.00245 -0.00193 -1.78263 D14 2.68040 -0.00130 0.00039 -0.00258 -0.00219 2.67821 D15 0.46437 -0.00166 0.00049 -0.00187 -0.00138 0.46299 D16 2.56957 -0.00191 -0.00036 0.01654 0.01618 2.58574 D17 -1.90562 -0.00059 -0.00029 0.01748 0.01719 -1.88843 D18 0.34150 -0.00083 -0.00029 0.01543 0.01514 0.35665 D19 -1.71246 -0.00023 -0.00010 0.01076 0.01066 -1.70180 D20 2.76882 0.00094 -0.00023 0.00847 0.00824 2.77707 D21 0.50449 0.00010 -0.00024 0.01051 0.01027 0.51477 D22 2.90842 0.00059 -0.00054 0.02497 0.02443 2.93285 D23 -1.53048 0.00074 -0.00053 0.02556 0.02503 -1.50545 D24 0.68792 0.00054 -0.00051 0.02369 0.02318 0.71110 D25 -1.61451 -0.00019 0.00033 -0.00435 -0.00402 -1.61853 D26 2.82273 -0.00004 0.00025 -0.00210 -0.00186 2.82087 D27 0.59626 0.00021 0.00022 -0.00048 -0.00026 0.59600 D28 2.72755 0.00031 -0.00050 0.01160 0.01110 2.73865 D29 -1.71526 0.00028 -0.00051 0.01203 0.01152 -1.70373 D30 0.51499 0.00009 -0.00046 0.01067 0.01021 0.52520 D31 -3.12467 0.00038 0.00020 -0.00697 -0.00677 -3.13143 D32 1.04804 0.00023 0.00017 -0.00405 -0.00388 1.04417 D33 -1.01694 0.00014 0.00016 -0.00743 -0.00728 -1.02421 D34 -2.90066 -0.00123 0.00034 -0.01649 -0.01616 -2.91682 D35 -0.77044 -0.00162 0.00047 -0.02179 -0.02132 -0.79176 D36 1.32943 -0.00099 0.00033 -0.01972 -0.01939 1.31004 D37 -1.54467 0.00005 -0.00214 0.05044 0.04823 -1.49645 D38 2.77546 0.00036 -0.00189 0.04252 0.04071 2.81617 D39 0.64395 0.00031 -0.00231 0.05415 0.05183 0.69578 D40 -1.75371 -0.00004 -0.00062 -0.01501 -0.01563 -1.76934 D41 0.42637 -0.00034 -0.00102 -0.01191 -0.01292 0.41345 D42 2.46830 -0.00026 -0.00089 -0.01412 -0.01501 2.45329 D43 1.29780 -0.00041 0.00233 -0.05915 -0.05678 1.24102 D44 -2.96532 -0.00062 0.00222 -0.06311 -0.06092 -3.02624 D45 -0.86000 -0.00051 0.00241 -0.06091 -0.05850 -0.91851 D46 -2.76470 -0.00172 0.00131 -0.01625 -0.01494 -2.77964 D47 -0.62265 0.00023 0.00131 -0.01977 -0.01842 -0.64107 D48 1.43474 -0.00068 0.00145 -0.01965 -0.01819 1.41655 D49 2.36551 0.00053 -0.00199 0.03444 0.03245 2.39796 D50 0.23885 -0.00030 -0.00191 0.03506 0.03311 0.27196 D51 -1.82733 -0.00029 -0.00200 0.03565 0.03365 -1.79367 D52 -1.90903 0.00010 -0.00103 0.01840 0.01737 -1.89166 D53 2.23322 0.00014 -0.00106 0.01988 0.01882 2.25205 D54 0.22010 0.00007 -0.00104 0.01915 0.01811 0.23821 D55 1.19021 0.00012 -0.00110 0.02308 0.02198 1.21219 D56 -0.95073 0.00016 -0.00112 0.02456 0.02344 -0.92729 D57 -2.96385 0.00009 -0.00110 0.02382 0.02272 -2.94113 D58 -0.03713 0.00020 -0.00032 0.00961 0.00928 -0.02785 D59 3.13873 0.00006 -0.00038 0.00725 0.00688 -3.13758 D60 -3.13635 0.00018 -0.00026 0.00492 0.00466 -3.13169 D61 0.03952 0.00004 -0.00032 0.00257 0.00225 0.04177 D62 1.38159 0.00008 0.00062 -0.00198 -0.00136 1.38023 D63 -2.76584 0.00006 0.00065 -0.00295 -0.00230 -2.76815 D64 -0.72769 0.00005 0.00063 -0.00275 -0.00212 -0.72982 D65 -1.51685 -0.00002 0.00063 -0.00826 -0.00763 -1.52448 D66 0.61890 -0.00004 0.00066 -0.00923 -0.00857 0.61033 D67 2.65705 -0.00006 0.00064 -0.00903 -0.00839 2.64866 D68 0.06084 -0.00005 -0.00015 0.00368 0.00353 0.06437 D69 -3.07948 -0.00014 -0.00017 -0.00130 -0.00147 -3.08095 D70 2.95632 0.00010 -0.00016 0.01033 0.01016 2.96648 D71 -0.18400 0.00001 -0.00019 0.00535 0.00516 -0.17884 D72 0.02028 0.00011 -0.00043 0.01020 0.00977 0.03005 D73 -3.12013 0.00003 -0.00037 0.00750 0.00713 -3.11300 D74 3.12164 -0.00001 0.00031 -0.00565 -0.00534 3.11630 D75 -0.01877 -0.00009 0.00037 -0.00835 -0.00798 -0.02675 D76 2.43676 -0.00041 -0.00523 0.05230 0.04706 2.48382 D77 0.42317 -0.00049 -0.00541 0.05853 0.05311 0.47628 D78 -1.74205 -0.00098 -0.00531 0.05757 0.05225 -1.68980 D79 -0.74518 -0.00033 -0.00310 0.01288 0.00977 -0.73541 D80 -2.75877 -0.00042 -0.00329 0.01910 0.01583 -2.74294 D81 1.35920 -0.00090 -0.00318 0.01814 0.01496 1.37416 D82 0.00708 -0.00057 0.00191 -0.04834 -0.04636 -0.03928 D83 3.12763 -0.00039 0.00140 -0.03735 -0.03586 3.09177 D84 -3.10007 -0.00059 0.00009 -0.01478 -0.01470 -3.11477 D85 0.02048 -0.00041 -0.00041 -0.00379 -0.00420 0.01629 D86 -3.13397 0.00048 -0.00113 0.03862 0.03759 -3.09638 D87 0.00938 -0.00018 -0.00155 0.02357 0.02210 0.03149 D88 -0.02481 0.00061 0.00057 0.00675 0.00731 -0.01750 D89 3.11854 -0.00005 0.00015 -0.00830 -0.00817 3.11037 D90 3.12149 0.00031 -0.00015 0.00944 0.00930 3.13079 D91 -0.00316 0.00025 0.00017 0.00380 0.00397 0.00081 D92 0.01724 -0.00052 -0.00046 -0.00648 -0.00693 0.01032 D93 -3.12619 0.00017 -0.00002 0.00923 0.00926 -3.11693 D94 -3.13319 -0.00021 0.00016 -0.00876 -0.00860 3.14139 D95 0.00725 -0.00013 0.00010 -0.00614 -0.00604 0.00121 D96 -0.01110 0.00026 0.00006 0.00796 0.00803 -0.00307 D97 3.13282 -0.00007 -0.00027 -0.00054 -0.00080 3.13202 D98 3.13089 0.00007 -0.00042 0.00835 0.00794 3.13882 D99 0.01427 -0.00015 0.00018 -0.00468 -0.00452 0.00975 D100 0.00050 -0.00012 -0.00019 -0.00248 -0.00267 -0.00217 D101 3.13977 0.00021 0.00013 0.00602 0.00616 -3.13726 D102 -0.99759 -0.00028 0.00046 -0.00993 -0.00946 -1.00705 D103 -3.10501 0.00019 0.00090 -0.01043 -0.00954 -3.11455 D104 1.06008 -0.00017 0.00068 -0.01061 -0.00993 1.05015 D105 1.07157 0.00005 0.00045 -0.00843 -0.00798 1.06359 D106 -1.03585 0.00053 0.00088 -0.00893 -0.00805 -1.04391 D107 3.12924 0.00017 0.00066 -0.00911 -0.00845 3.12079 D108 -3.05603 0.00003 0.00031 -0.00912 -0.00881 -3.06484 D109 1.11973 0.00050 0.00074 -0.00962 -0.00888 1.11085 D110 -0.99836 0.00014 0.00053 -0.00980 -0.00927 -1.00764 D111 -3.10202 -0.00095 0.00019 -0.01901 -0.01882 -3.12084 D112 -1.02164 -0.00055 0.00024 -0.01931 -0.01907 -1.04071 D113 1.09366 -0.00056 0.00037 -0.01824 -0.01787 1.07578 D114 1.09399 -0.00024 0.00037 -0.02057 -0.02021 1.07378 D115 -3.10882 0.00016 0.00041 -0.02087 -0.02046 -3.12928 D116 -0.99352 0.00014 0.00055 -0.01980 -0.01926 -1.01278 D117 -1.03092 -0.00001 0.00059 -0.01758 -0.01699 -1.04792 D118 1.04945 0.00039 0.00063 -0.01788 -0.01725 1.03221 D119 -3.11843 0.00038 0.00076 -0.01681 -0.01605 -3.13448 D120 -0.95556 0.00033 0.00017 -0.00606 -0.00589 -0.96144 D121 -3.04183 0.00024 0.00009 -0.00611 -0.00601 -3.04784 D122 1.14439 0.00029 0.00014 -0.00468 -0.00454 1.13984 D123 1.06103 0.00012 0.00035 -0.00488 -0.00453 1.05650 D124 -1.02525 0.00003 0.00028 -0.00493 -0.00465 -1.02990 D125 -3.12222 0.00008 0.00032 -0.00350 -0.00318 -3.12540 D126 -3.10983 -0.00041 0.00011 -0.00756 -0.00745 -3.11728 D127 1.08708 -0.00050 0.00004 -0.00761 -0.00757 1.07951 D128 -1.00989 -0.00045 0.00008 -0.00618 -0.00610 -1.01599 D129 0.93632 0.00022 -0.00132 -0.00673 -0.00804 0.92828 D130 3.01293 0.00008 -0.00149 -0.00541 -0.00690 3.00603 D131 -1.18216 -0.00003 -0.00154 -0.00781 -0.00936 -1.19152 D132 -1.07103 0.00010 -0.00175 -0.00703 -0.00878 -1.07980 D133 1.00558 -0.00004 -0.00192 -0.00571 -0.00763 0.99795 D134 3.09368 -0.00015 -0.00198 -0.00811 -0.01009 3.08359 D135 3.09751 -0.00019 -0.00156 -0.00572 -0.00728 3.09023 D136 -1.10907 -0.00033 -0.00174 -0.00439 -0.00613 -1.11520 D137 0.97903 -0.00044 -0.00179 -0.00680 -0.00859 0.97044 D138 -0.48050 -0.00004 0.00110 -0.01628 -0.01518 -0.49568 D139 2.62840 0.00009 0.00115 -0.01408 -0.01293 2.61547 D140 1.67488 -0.00007 0.00072 -0.01497 -0.01426 1.66062 D141 -1.49941 0.00006 0.00077 -0.01277 -0.01200 -1.51141 D142 -2.50311 0.00016 0.00098 -0.01453 -0.01354 -2.51665 D143 0.60579 0.00029 0.00104 -0.01232 -0.01129 0.59450 D144 3.08771 -0.00002 -0.00007 -0.00972 -0.00978 3.07792 D145 0.97897 -0.00002 -0.00012 -0.00878 -0.00889 0.97008 D146 -1.10503 0.00002 -0.00014 -0.00761 -0.00776 -1.11279 D147 -1.10622 -0.00004 -0.00006 -0.00994 -0.00999 -1.11622 D148 3.06823 -0.00004 -0.00010 -0.00900 -0.00910 3.05912 D149 0.98422 0.00000 -0.00013 -0.00784 -0.00797 0.97625 D150 0.99021 -0.00004 -0.00004 -0.01021 -0.01025 0.97996 D151 -1.11852 -0.00004 -0.00009 -0.00927 -0.00936 -1.12789 D152 3.08066 0.00000 -0.00012 -0.00811 -0.00823 3.07243 D153 -3.08679 0.00002 -0.00002 -0.01137 -0.01139 -3.09818 D154 -1.00014 -0.00001 0.00013 -0.01427 -0.01414 -1.01428 D155 1.05022 0.00006 -0.00005 -0.01025 -0.01030 1.03992 D156 -0.95848 -0.00002 0.00000 -0.01250 -0.01250 -0.97098 D157 1.12818 -0.00005 0.00015 -0.01540 -0.01525 1.11293 D158 -3.10465 0.00001 -0.00003 -0.01138 -0.01141 -3.11606 D159 1.13543 -0.00013 0.00004 -0.01463 -0.01459 1.12084 D160 -3.06110 -0.00016 0.00018 -0.01753 -0.01734 -3.07844 D161 -1.01074 -0.00009 0.00001 -0.01351 -0.01350 -1.02425 D162 1.11012 -0.00163 -0.00188 -0.01308 -0.01491 1.09522 D163 -3.10361 -0.00120 -0.00189 -0.01535 -0.01729 -3.12090 D164 -0.98697 -0.00075 -0.00186 -0.01320 -0.01506 -1.00203 D165 -0.99549 -0.00062 -0.00194 -0.00894 -0.01082 -1.00631 D166 1.07396 -0.00019 -0.00194 -0.01122 -0.01321 1.06075 D167 -3.09259 0.00026 -0.00191 -0.00906 -0.01098 -3.10356 D168 -3.11131 -0.00103 -0.00174 -0.01087 -0.01256 -3.12387 D169 -1.04186 -0.00061 -0.00174 -0.01315 -0.01494 -1.05681 D170 1.07477 -0.00016 -0.00171 -0.01099 -0.01271 1.06206 D171 2.40046 -0.00054 0.00333 -0.08180 -0.07847 2.32199 D172 -0.74239 -0.00045 0.00335 -0.07685 -0.07350 -0.81589 D173 0.26675 -0.00036 0.00317 -0.07745 -0.07427 0.19248 D174 -2.87610 -0.00026 0.00320 -0.07251 -0.06930 -2.94540 D175 -1.73084 -0.00065 0.00350 -0.08571 -0.08222 -1.81306 D176 1.40949 -0.00055 0.00353 -0.08077 -0.07725 1.33224 D177 2.88448 -0.00047 -0.00001 -0.01554 -0.01557 2.86891 D178 0.74374 -0.00019 -0.00014 -0.00560 -0.00577 0.73798 D179 -1.18781 0.00002 -0.00019 -0.01003 -0.01022 -1.19803 D180 -1.34391 -0.00159 0.00013 -0.02584 -0.02571 -1.36961 D181 2.79855 -0.00131 -0.00000 -0.01590 -0.01591 2.78264 D182 0.86699 -0.00109 -0.00005 -0.02032 -0.02036 0.84663 D183 0.81403 -0.00062 -0.00007 -0.02169 -0.02176 0.79226 D184 -1.32671 -0.00034 -0.00021 -0.01175 -0.01197 -1.33867 D185 3.02492 -0.00012 -0.00026 -0.01618 -0.01642 3.00850 D186 -1.78422 0.00023 0.00180 -0.03949 -0.03767 -1.82189 D187 0.24142 0.00022 0.00171 -0.03601 -0.03428 0.20714 D188 2.34608 0.00011 0.00183 -0.04083 -0.03900 2.30708 D189 2.38795 -0.00002 0.00177 -0.03640 -0.03463 2.35333 D190 -1.86958 -0.00003 0.00168 -0.03292 -0.03124 -1.90082 D191 0.23507 -0.00014 0.00180 -0.03774 -0.03595 0.19912 D192 0.27975 -0.00018 0.00181 -0.03985 -0.03805 0.24170 D193 2.30540 -0.00018 0.00172 -0.03637 -0.03466 2.27074 D194 -1.87314 -0.00029 0.00184 -0.04118 -0.03938 -1.91251 D195 -0.72160 0.00034 -0.00086 0.03258 0.03170 -0.68990 D196 -2.77030 0.00029 -0.00058 0.02528 0.02469 -2.74560 D197 1.38900 0.00031 -0.00047 0.02377 0.02332 1.41232 D198 1.46896 0.00009 -0.00122 0.03189 0.03067 1.49964 D199 -0.57973 0.00004 -0.00095 0.02459 0.02367 -0.55607 D200 -2.70362 0.00006 -0.00084 0.02309 0.02229 -2.68133 D201 -2.88481 -0.00018 -0.00100 0.02988 0.02886 -2.85595 D202 1.34968 -0.00023 -0.00073 0.02258 0.02185 1.37153 D203 -0.77421 -0.00021 -0.00062 0.02107 0.02048 -0.75373 D204 0.02181 -0.00008 0.00017 -0.00313 -0.00297 0.01884 D205 -3.13738 -0.00002 -0.00017 0.00273 0.00256 -3.13482 D206 -3.11859 -0.00016 0.00023 -0.00584 -0.00562 -3.12422 D207 0.00540 -0.00009 -0.00011 0.00002 -0.00009 0.00531 D208 -0.01140 0.00011 0.00016 0.00012 0.00027 -0.01113 D209 -3.13898 0.00006 0.00043 -0.00457 -0.00414 3.14006 D210 3.11022 0.00030 -0.00031 0.01051 0.01022 3.12044 D211 -0.01736 0.00025 -0.00004 0.00582 0.00580 -0.01156 Item Value Threshold Converged? Maximum Force 0.003147 0.002500 NO RMS Force 0.000591 0.001667 YES Maximum Displacement 0.393383 0.010000 NO RMS Displacement 0.096525 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H36N7O16P3S)] Deg. of freedom 246 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 12.619252 1.565500 1.158390 2 15 0 -0.834434 -2.610340 -3.224432 3 15 0 -2.859361 -3.617822 -1.338006 4 15 0 -5.503939 -0.862942 4.009559 5 8 0 -1.348065 -3.435620 -1.907762 6 8 0 0.590923 -2.119543 -2.712079 7 8 0 -2.844842 -2.572011 -0.127924 8 8 0 -4.942504 0.284763 3.037042 9 8 0 -1.781954 -1.302549 -3.199648 10 8 0 -2.725521 -5.023116 -0.562618 11 8 0 -4.996213 -0.359744 5.452089 12 8 0 -7.076597 -0.528233 4.061838 13 8 0 1.464340 0.983675 -0.042344 14 8 0 -5.568563 2.392498 1.498866 15 8 0 -2.870626 0.210429 0.497319 16 8 0 -0.805337 -3.358980 -4.489115 17 8 0 -3.951118 -3.516266 -2.325685 18 8 0 -5.148324 -2.252861 3.635462 19 8 0 4.044850 1.424365 0.109909 20 8 0 9.101850 -1.658909 1.504870 21 7 0 4.447352 -0.557136 1.160419 22 7 0 8.656616 0.570161 1.458107 23 7 0 -2.025483 5.821763 -3.221877 24 7 0 -2.809645 2.423753 -0.192078 25 7 0 -1.291013 3.337547 -1.594818 26 7 0 -4.088853 5.718024 -2.160192 27 7 0 -4.657923 4.013429 -0.553644 28 6 0 2.221466 -1.002809 -1.293054 29 6 0 2.268254 -0.178085 0.036810 30 6 0 10.965705 0.945847 0.615879 31 6 0 0.731077 -1.324610 -1.504830 32 6 0 10.012674 0.965235 1.817506 33 6 0 5.797158 -0.222922 1.599750 34 6 0 -4.067693 -1.885845 0.224442 35 6 0 6.876230 -1.009851 0.837115 36 6 0 2.750522 -0.179927 -2.480391 37 6 0 3.013310 -2.315425 -1.147913 38 6 0 -3.317699 1.517363 0.828328 39 6 0 -3.721524 -0.743920 1.161171 40 6 0 -4.855198 1.375844 0.879794 41 6 0 -4.980779 0.035342 1.618260 42 6 0 3.680089 0.292854 0.434240 43 6 0 8.313358 -0.746397 1.294968 44 6 0 -2.853771 5.210951 -2.347829 45 6 0 -3.422805 3.521820 -0.762029 46 6 0 -2.467738 4.060739 -1.628484 47 6 0 -1.529564 2.382061 -0.728149 48 6 0 -4.899364 5.103815 -1.292242 49 1 0 13.273884 1.271925 0.015366 50 1 0 -2.212028 -1.188358 -4.063377 51 1 0 -3.044065 -5.750246 -1.124102 52 1 0 -4.136146 -0.755398 5.670015 53 1 0 -7.587043 -1.318841 4.304050 54 1 0 2.096055 1.714281 -0.204879 55 1 0 -5.504486 3.165396 0.885862 56 1 0 4.080481 -1.473046 1.379350 57 1 0 8.025626 1.287202 1.128206 58 1 0 -2.335937 6.656137 -3.695086 59 1 0 -1.090026 5.473738 -3.362435 60 1 0 1.859430 -0.809665 0.839652 61 1 0 11.056451 -0.079428 0.250710 62 1 0 10.579957 1.583805 -0.185266 63 1 0 0.331158 -1.900536 -0.662853 64 1 0 0.150222 -0.407852 -1.617622 65 1 0 9.966685 1.966777 2.257720 66 1 0 10.372104 0.271175 2.581056 67 1 0 5.879162 -0.412733 2.676131 68 1 0 5.893070 0.853486 1.443024 69 1 0 -4.555646 -1.525017 -0.684976 70 1 0 -4.727949 -2.580028 0.754959 71 1 0 6.720677 -2.085696 0.957790 72 1 0 6.796918 -0.788427 -0.235769 73 1 0 2.683826 -2.893060 -0.272837 74 1 0 2.206247 0.765478 -2.571796 75 1 0 2.620180 -0.739345 -3.411068 76 1 0 3.814322 0.050639 -2.365579 77 1 0 2.861727 -2.945166 -2.028144 78 1 0 4.087632 -2.126422 -1.054042 79 1 0 -2.940725 1.831215 1.812628 80 1 0 -3.202189 -1.148161 2.035804 81 1 0 -5.182099 1.198425 -0.159856 82 1 0 -5.916954 -0.468928 1.362822 83 1 0 -0.818623 1.624931 -0.424434 84 1 0 -5.881897 5.551817 -1.165328 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0571945 0.0203594 0.0193199 808 basis functions, 1584 primitive gaussians, 808 cartesian basis functions 200 alpha electrons 200 beta electrons nuclear repulsion energy 7498.6715086877 Hartrees. NAtoms= 84 NActive= 84 NUniq= 84 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) (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) (A) (A) (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= 9.98D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -3831.27556227 A.U. after 13 cycles Convg = 0.2952D-08 -V/T = 2.0071 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.004745727 RMS 0.000668799 Step number 23 out of a maximum of 457 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.10D+00 RLast= 3.44D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00198 0.00231 0.00243 0.00251 0.00257 Eigenvalues --- 0.00327 0.00346 0.00458 0.00523 0.00720 Eigenvalues --- 0.01036 0.01083 0.01320 0.01607 0.01732 Eigenvalues --- 0.01836 0.01871 0.01883 0.02100 0.02157 Eigenvalues --- 0.02170 0.02196 0.02218 0.02243 0.02298 Eigenvalues --- 0.02328 0.02383 0.02400 0.02418 0.02473 Eigenvalues --- 0.02538 0.02729 0.02752 0.02872 0.02891 Eigenvalues --- 0.02910 0.03022 0.03090 0.03288 0.03772 Eigenvalues --- 0.03952 0.04057 0.04409 0.04424 0.04457 Eigenvalues --- 0.04606 0.04831 0.04964 0.04976 0.05063 Eigenvalues --- 0.05115 0.05121 0.05210 0.05346 0.05352 Eigenvalues --- 0.05368 0.05383 0.05428 0.05455 0.05469 Eigenvalues --- 0.05476 0.05489 0.05505 0.05548 0.05556 Eigenvalues --- 0.05579 0.05643 0.05653 0.05767 0.05796 Eigenvalues --- 0.05867 0.06038 0.06270 0.06425 0.06502 Eigenvalues --- 0.06920 0.07430 0.07687 0.08844 0.09033 Eigenvalues --- 0.09805 0.09921 0.10024 0.10243 0.10704 Eigenvalues --- 0.10890 0.11685 0.11885 0.12960 0.12989 Eigenvalues --- 0.13171 0.13437 0.13534 0.13896 0.14000 Eigenvalues --- 0.14118 0.14194 0.14205 0.14265 0.14847 Eigenvalues --- 0.15163 0.15465 0.15551 0.15704 0.15763 Eigenvalues --- 0.15939 0.15977 0.15997 0.16000 0.16000 Eigenvalues --- 0.16001 0.16002 0.16002 0.16005 0.16014 Eigenvalues --- 0.16019 0.16034 0.16100 0.16114 0.16212 Eigenvalues --- 0.16489 0.16542 0.16831 0.17424 0.17751 Eigenvalues --- 0.18203 0.18927 0.19724 0.20357 0.20543 Eigenvalues --- 0.21348 0.21591 0.21652 0.21727 0.21849 Eigenvalues --- 0.21949 0.21977 0.22014 0.22064 0.22096 Eigenvalues --- 0.22106 0.22254 0.23125 0.23236 0.23685 Eigenvalues --- 0.23902 0.24036 0.24512 0.24885 0.24940 Eigenvalues --- 0.24969 0.24987 0.25003 0.25024 0.25088 Eigenvalues --- 0.25219 0.25391 0.25914 0.25974 0.26059 Eigenvalues --- 0.26385 0.26632 0.26702 0.27101 0.27355 Eigenvalues --- 0.27715 0.28039 0.29480 0.33315 0.33856 Eigenvalues --- 0.33957 0.34050 0.34113 0.34146 0.34200 Eigenvalues --- 0.34264 0.34266 0.34293 0.34297 0.34336 Eigenvalues --- 0.34433 0.34459 0.34487 0.34526 0.34554 Eigenvalues --- 0.34573 0.34609 0.34673 0.34727 0.35123 Eigenvalues --- 0.35412 0.36020 0.36415 0.36513 0.38599 Eigenvalues --- 0.39134 0.39795 0.39930 0.41659 0.42340 Eigenvalues --- 0.43208 0.43832 0.44102 0.45144 0.45283 Eigenvalues --- 0.47821 0.48437 0.50085 0.50563 0.50810 Eigenvalues --- 0.51258 0.51554 0.51872 0.52865 0.53253 Eigenvalues --- 0.54176 0.55633 0.56341 0.57350 0.59242 Eigenvalues --- 0.61086 0.61126 0.61866 0.64056 0.64560 Eigenvalues --- 0.65194 0.69599 0.70598 0.76562 0.76792 Eigenvalues --- 0.77045 0.79246 0.89395 0.93231 0.93595 Eigenvalues --- 0.94219 0.95455 0.97675 0.98791 0.99156 Eigenvalues --- 0.99563 1.00384 1.00805 1.01178 1.02218 Eigenvalues --- 4.846601000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 DIIS coeff's: 0.88860 -0.04943 0.18354 -0.16208 0.03899 DIIS coeff's: -0.00307 -0.04847 0.03095 0.04744 -0.12186 DIIS coeff's: 0.27783 -0.31878 0.19790 -0.06896 0.11532 DIIS coeff's: -0.08220 0.08120 0.05351 -0.01857 0.00341 DIIS coeff's: -0.17791 0.14077 -0.00812 Cosine: 0.117 > 0.000 Length: 4.173 GDIIS step was calculated using 23 of the last 23 vectors. Iteration 1 RMS(Cart)= 0.15604231 RMS(Int)= 0.00558951 Iteration 2 RMS(Cart)= 0.01577184 RMS(Int)= 0.00016177 Iteration 3 RMS(Cart)= 0.00015018 RMS(Int)= 0.00015480 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00015480 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.49089 -0.00004 -0.00028 0.00022 -0.00005 3.49083 R2 2.55024 -0.00001 0.00007 -0.00003 0.00004 2.55028 R3 3.09276 0.00099 -0.00097 0.00152 0.00055 3.09332 R4 3.00878 -0.00043 0.00213 0.00111 0.00325 3.01203 R5 3.05220 0.00017 0.00049 0.00117 0.00167 3.05387 R6 2.77779 0.00008 -0.00038 0.00008 -0.00030 2.77748 R7 3.07151 -0.00004 0.00098 -0.00042 0.00056 3.07207 R8 3.02252 -0.00059 -0.00027 -0.00027 -0.00054 3.02198 R9 3.04357 0.00008 0.00141 0.00029 0.00170 3.04527 R10 2.78871 -0.00015 -0.00067 0.00009 -0.00058 2.78814 R11 3.03430 0.00006 0.00070 -0.00023 0.00048 3.03478 R12 3.04233 -0.00045 0.00043 0.00004 0.00047 3.04280 R13 3.04006 0.00024 0.00171 0.00071 0.00242 3.04248 R14 2.80183 -0.00044 -0.00103 0.00037 -0.00065 2.80117 R15 2.74434 -0.00004 0.00026 0.00123 0.00149 2.74583 R16 2.73217 -0.00063 -0.00025 0.00050 0.00025 2.73242 R17 2.72319 0.00113 0.00022 0.00205 0.00226 2.72545 R18 1.83608 0.00022 0.00054 -0.00048 0.00006 1.83614 R19 1.83746 0.00010 0.00057 -0.00078 -0.00021 1.83725 R20 1.83581 0.00010 0.00063 -0.00070 -0.00007 1.83574 R21 1.83633 0.00010 0.00058 -0.00069 -0.00011 1.83622 R22 2.67396 0.00086 0.00010 -0.00089 -0.00079 2.67318 R23 1.85084 -0.00006 0.00001 -0.00035 -0.00035 1.85049 R24 2.62238 -0.00101 0.00301 -0.00162 0.00139 2.62377 R25 1.86811 -0.00140 -0.00377 -0.00281 -0.00658 1.86153 R26 2.68415 -0.00090 -0.00080 -0.00024 -0.00116 2.68299 R27 2.72246 -0.00013 -0.00121 0.00070 -0.00036 2.72210 R28 2.32871 -0.00019 0.00025 -0.00042 -0.00017 2.32853 R29 2.31324 -0.00013 -0.00021 -0.00001 -0.00022 2.31303 R30 2.75582 0.00007 -0.00014 -0.00035 -0.00049 2.75533 R31 2.56231 0.00021 -0.00025 -0.00014 -0.00039 2.56192 R32 1.90985 0.00020 -0.00024 -0.00031 -0.00054 1.90931 R33 2.75417 0.00015 -0.00064 -0.00008 -0.00072 2.75345 R34 2.58952 -0.00003 -0.00022 0.00002 -0.00021 2.58932 R35 1.90959 0.00016 -0.00005 -0.00006 -0.00011 1.90948 R36 2.55156 0.00013 0.00031 0.00019 0.00050 2.55206 R37 1.90524 0.00015 0.00031 -0.00023 0.00008 1.90532 R38 1.90474 0.00013 0.00025 -0.00017 0.00008 1.90482 R39 2.75206 0.00075 -0.00290 0.00009 -0.00281 2.74924 R40 2.60930 0.00168 0.00164 0.00096 0.00249 2.61179 R41 2.62374 0.00082 -0.00022 0.00004 -0.00028 2.62346 R42 2.61085 0.00009 0.00083 -0.00009 0.00086 2.61171 R43 2.47906 -0.00085 -0.00119 -0.00072 -0.00187 2.47719 R44 2.54781 -0.00015 0.00007 -0.00054 -0.00046 2.54735 R45 2.52653 -0.00024 0.00066 0.00024 0.00090 2.52743 R46 2.54280 0.00054 -0.00044 0.00027 -0.00018 2.54262 R47 2.53023 0.00022 0.00024 -0.00010 0.00013 2.53036 R48 2.95843 0.00034 -0.00144 0.00095 -0.00049 2.95794 R49 2.90899 -0.00071 0.00228 -0.00043 0.00185 2.91084 R50 2.90723 -0.00019 -0.00010 0.00133 0.00124 2.90847 R51 2.90984 0.00005 0.00070 0.00127 0.00198 2.91181 R52 2.91105 0.00033 0.00252 0.00022 0.00274 2.91379 R53 2.07920 -0.00016 0.00175 -0.00064 0.00111 2.08031 R54 2.89847 0.00004 -0.00035 0.00052 0.00017 2.89863 R55 2.06385 -0.00008 0.00017 -0.00008 0.00009 2.06393 R56 2.06804 0.00003 0.00011 0.00005 0.00016 2.06820 R57 2.07057 0.00009 -0.00024 0.00009 -0.00015 2.07042 R58 2.06193 0.00005 -0.00042 0.00021 -0.00021 2.06172 R59 2.06922 0.00003 0.00032 0.00017 0.00049 2.06971 R60 2.06484 -0.00001 -0.00022 0.00002 -0.00019 2.06465 R61 2.90629 0.00007 -0.00110 0.00135 0.00024 2.90653 R62 2.07126 -0.00000 0.00052 -0.00007 0.00045 2.07170 R63 2.06354 -0.00012 0.00012 -0.00025 -0.00013 2.06341 R64 2.86671 0.00024 -0.00087 0.00202 0.00115 2.86786 R65 2.06606 0.00009 0.00006 0.00014 0.00020 2.06627 R66 2.06947 -0.00010 0.00019 -0.00085 -0.00066 2.06881 R67 2.89343 -0.00009 0.00041 -0.00076 -0.00035 2.89308 R68 2.06681 0.00001 0.00060 -0.00027 0.00033 2.06714 R69 2.07560 0.00001 -0.00039 0.00003 -0.00036 2.07525 R70 2.06869 -0.00006 -0.00000 0.00002 0.00002 2.06871 R71 2.06672 -0.00012 -0.00008 -0.00004 -0.00012 2.06660 R72 2.06838 0.00024 0.00032 0.00011 0.00044 2.06881 R73 2.07696 0.00005 -0.00034 -0.00010 -0.00044 2.07652 R74 2.06522 0.00016 0.00009 -0.00012 -0.00003 2.06519 R75 2.06897 -0.00027 0.00011 -0.00022 -0.00011 2.06886 R76 2.91935 0.00036 -0.00010 -0.00090 -0.00127 2.91808 R77 2.07823 -0.00006 -0.00001 0.00033 0.00032 2.07855 R78 2.92871 -0.00041 0.00147 -0.00095 0.00077 2.92948 R79 2.06845 0.00003 0.00038 -0.00029 0.00010 2.06855 R80 2.90185 0.00071 0.00062 0.00274 0.00337 2.90522 R81 2.08660 -0.00044 -0.00188 -0.00092 -0.00281 2.08379 R82 2.06660 0.00004 -0.00002 0.00033 0.00031 2.06691 R83 2.66543 0.00016 0.00025 0.00001 0.00027 2.66570 R84 2.64111 0.00027 -0.00046 0.00114 0.00072 2.64184 R85 2.04486 0.00001 0.00025 -0.00185 -0.00161 2.04325 R86 2.05467 0.00020 0.00014 0.00031 0.00045 2.05512 A1 1.68353 -0.00004 -0.00059 0.00070 0.00011 1.68364 A2 1.74925 0.00073 0.00430 -0.00106 0.00343 1.75268 A3 1.78426 0.00004 -0.00556 0.00501 -0.00046 1.78380 A4 2.02813 -0.00047 0.00168 -0.00254 -0.00094 2.02719 A5 1.84486 -0.00240 0.00256 -0.00344 -0.00058 1.84428 A6 1.99998 0.00169 -0.00482 0.00163 -0.00308 1.99691 A7 2.02327 0.00017 0.00159 0.00037 0.00202 2.02529 A8 1.75531 -0.00308 0.00040 0.00058 0.00129 1.75659 A9 1.76125 0.00228 0.00051 0.00116 0.00200 1.76325 A10 2.03260 -0.00045 -0.00122 -0.00011 -0.00141 2.03119 A11 1.77780 -0.00003 0.00060 0.00090 0.00186 1.77966 A12 2.05791 0.00156 0.00008 -0.00021 -0.00020 2.05771 A13 2.03056 -0.00041 -0.00074 -0.00181 -0.00258 2.02799 A14 1.78136 -0.00023 -0.00095 -0.00070 -0.00109 1.78027 A15 1.78522 -0.00013 0.00075 -0.00208 -0.00081 1.78441 A16 2.01904 0.00051 0.00116 0.00348 0.00451 2.02355 A17 1.78662 0.00031 0.00057 0.00011 0.00128 1.78790 A18 2.03023 -0.00022 -0.00031 -0.00057 -0.00093 2.02930 A19 2.02385 -0.00025 -0.00227 -0.00070 -0.00305 2.02080 A20 2.25280 -0.00341 0.00678 -0.00670 0.00008 2.25287 A21 2.12074 -0.00475 0.00055 0.00140 0.00194 2.12268 A22 2.07948 0.00312 0.00064 -0.00665 -0.00601 2.07346 A23 2.05252 0.00099 0.00116 0.00335 0.00450 2.05703 A24 1.91898 -0.00017 0.00236 -0.00155 0.00081 1.91979 A25 1.92545 -0.00007 -0.00027 -0.00015 -0.00041 1.92503 A26 1.93148 0.00005 0.00152 -0.00089 0.00063 1.93210 A27 1.93086 -0.00015 -0.00096 -0.00054 -0.00150 1.92936 A28 1.82895 0.00061 -0.00064 0.00018 -0.00046 1.82849 A29 1.83676 -0.00228 0.00402 -0.00408 -0.00005 1.83670 A30 1.89256 0.00065 -0.00131 0.00001 -0.00026 1.89229 A31 2.14294 -0.00016 -0.00121 0.00009 -0.00113 2.14181 A32 2.06966 0.00018 -0.00011 0.00079 0.00067 2.07033 A33 2.06999 -0.00003 0.00136 -0.00093 0.00042 2.07041 A34 2.12101 0.00004 0.00012 0.00202 0.00293 2.12394 A35 2.05912 0.00008 0.00024 0.00017 0.00120 2.06032 A36 2.07883 -0.00010 0.00159 -0.00217 0.00020 2.07903 A37 2.08210 -0.00000 -0.00010 -0.00002 0.00000 2.08210 A38 2.09832 0.00002 0.00026 -0.00010 0.00029 2.09862 A39 2.10142 -0.00003 -0.00006 -0.00043 -0.00037 2.10106 A40 2.25138 0.00201 0.00002 0.00055 0.00133 2.25271 A41 2.18154 -0.00127 0.00043 -0.00144 -0.00026 2.18129 A42 1.84827 -0.00075 -0.00097 -0.00047 -0.00115 1.84712 A43 1.81571 0.00009 -0.00032 -0.00043 -0.00070 1.81501 A44 2.06339 -0.00009 0.00042 -0.00068 -0.00024 2.06314 A45 1.95802 0.00032 -0.00076 -0.00016 -0.00099 1.95703 A46 1.82960 -0.00053 0.00303 -0.00297 0.00001 1.82961 A47 1.94287 -0.00058 0.00007 -0.00186 -0.00184 1.94102 A48 1.93225 0.00089 0.00112 0.00170 0.00279 1.93504 A49 1.91621 0.00062 -0.00070 0.00086 0.00022 1.91643 A50 1.90991 -0.00019 -0.00366 0.00068 -0.00289 1.90701 A51 1.93035 -0.00021 0.00005 0.00141 0.00156 1.93191 A52 1.94768 -0.00016 -0.00412 -0.00035 -0.00446 1.94322 A53 1.85890 0.00071 -0.00251 0.00214 -0.00023 1.85867 A54 1.87655 -0.00019 0.00625 -0.00102 0.00538 1.88193 A55 1.99062 -0.00089 0.01132 -0.00276 0.00850 1.99912 A56 1.88214 0.00026 -0.00104 0.00001 -0.00126 1.88088 A57 1.90475 0.00030 -0.01020 0.00210 -0.00810 1.89665 A58 1.89850 0.00005 -0.00049 0.00130 0.00081 1.89930 A59 1.91635 -0.00001 0.00022 -0.00033 -0.00010 1.91625 A60 1.91237 0.00001 -0.00068 0.00068 0.00001 1.91237 A61 1.90228 -0.00001 0.00125 -0.00052 0.00072 1.90300 A62 1.92531 -0.00003 0.00061 -0.00068 -0.00008 1.92523 A63 1.90898 -0.00001 -0.00091 -0.00045 -0.00135 1.90763 A64 1.89888 0.00227 -0.00266 0.00163 -0.00102 1.89787 A65 1.89216 -0.00084 -0.00014 0.00024 0.00012 1.89228 A66 1.89927 -0.00081 0.00178 -0.00189 -0.00012 1.89915 A67 1.93643 -0.00006 -0.00002 -0.00149 -0.00149 1.93493 A68 1.93263 -0.00085 0.00123 0.00061 0.00183 1.93446 A69 1.90367 0.00028 -0.00018 0.00087 0.00066 1.90433 A70 1.96223 -0.00006 -0.00190 0.00067 -0.00120 1.96103 A71 1.88389 0.00011 0.00189 0.00149 0.00340 1.88728 A72 1.88199 -0.00004 -0.00223 0.00048 -0.00179 1.88020 A73 1.93117 -0.00006 -0.00027 -0.00063 -0.00082 1.93034 A74 1.91244 0.00007 0.00213 -0.00152 0.00060 1.91304 A75 1.89007 -0.00001 0.00036 -0.00046 -0.00015 1.88992 A76 1.96359 -0.00010 -0.00166 0.00229 0.00067 1.96426 A77 1.90224 0.00001 -0.00054 0.00029 -0.00022 1.90203 A78 1.83793 0.00024 -0.00009 0.00260 0.00249 1.84042 A79 1.92396 0.00005 0.00079 -0.00165 -0.00079 1.92318 A80 1.95151 -0.00018 0.00010 -0.00270 -0.00260 1.94891 A81 1.88082 -0.00001 0.00138 -0.00074 0.00060 1.88142 A82 1.89098 -0.00285 -0.00322 0.00367 0.00046 1.89144 A83 1.90857 0.00021 -0.00132 -0.00125 -0.00254 1.90603 A84 1.90410 0.00169 0.00287 0.00031 0.00314 1.90724 A85 1.94662 0.00112 0.00006 -0.00221 -0.00209 1.94453 A86 1.89189 0.00014 0.00112 0.00105 0.00214 1.89403 A87 1.92099 -0.00032 0.00048 -0.00143 -0.00094 1.92005 A88 2.00670 -0.00058 0.00638 -0.00709 -0.00068 2.00602 A89 1.92710 0.00005 -0.00012 -0.00095 -0.00103 1.92608 A90 1.90769 0.00003 0.00059 -0.00129 -0.00077 1.90693 A91 1.84393 0.00028 -0.00052 0.00277 0.00235 1.84628 A92 1.90200 0.00027 -0.00477 0.00421 -0.00054 1.90146 A93 1.87110 -0.00001 -0.00238 0.00320 0.00086 1.87196 A94 1.93413 0.00000 -0.00078 0.00107 0.00031 1.93444 A95 1.92003 0.00013 0.00056 -0.00025 0.00031 1.92034 A96 1.94545 -0.00034 0.00016 -0.00047 -0.00031 1.94514 A97 1.88750 0.00004 0.00149 -0.00044 0.00107 1.88857 A98 1.88606 0.00006 0.00021 -0.00024 -0.00000 1.88605 A99 1.88898 0.00013 -0.00167 0.00032 -0.00138 1.88761 A100 1.94862 -0.00004 -0.00029 0.00051 0.00022 1.94884 A101 1.92193 -0.00035 -0.00062 -0.00090 -0.00151 1.92041 A102 1.94500 0.00036 0.00310 0.00124 0.00434 1.94933 A103 1.87219 0.00007 0.00093 -0.00096 -0.00003 1.87217 A104 1.89296 -0.00006 -0.00095 0.00000 -0.00096 1.89201 A105 1.88035 0.00002 -0.00236 0.00003 -0.00232 1.87803 A106 1.87505 -0.00072 0.00337 -0.00032 0.00294 1.87798 A107 1.80979 -0.00054 -0.00017 -0.00129 -0.00127 1.80852 A108 1.94257 0.00023 0.00048 0.00043 0.00091 1.94348 A109 2.01258 0.00211 0.00139 0.00064 0.00195 2.01453 A110 1.90701 -0.00081 -0.00436 0.00047 -0.00386 1.90315 A111 1.91503 -0.00025 -0.00048 0.00000 -0.00034 1.91468 A112 1.92719 -0.00008 -0.00206 -0.00116 -0.00346 1.92373 A113 1.85743 0.00018 -0.00006 0.00009 0.00072 1.85815 A114 1.90987 -0.00046 -0.00065 -0.00070 -0.00155 1.90832 A115 1.95541 0.00042 0.00257 -0.00198 0.00027 1.95568 A116 1.90041 -0.00026 0.00039 0.00228 0.00285 1.90326 A117 1.91297 0.00020 -0.00029 0.00143 0.00104 1.91401 A118 2.04807 -0.00040 -0.00385 -0.00266 -0.00653 2.04154 A119 1.96380 0.00009 0.00053 0.00039 0.00069 1.96449 A120 1.96662 0.00007 -0.00163 0.00154 0.00000 1.96662 A121 1.74912 0.00038 0.00210 0.00014 0.00265 1.75177 A122 1.85251 0.00017 0.00106 0.00027 0.00135 1.85386 A123 1.86327 -0.00028 0.00241 0.00036 0.00279 1.86606 A124 1.93459 0.00013 0.00129 0.00216 0.00326 1.93785 A125 1.89674 0.00029 0.00054 0.00019 0.00057 1.89731 A126 1.90976 -0.00019 -0.00206 -0.00032 -0.00230 1.90747 A127 1.80354 -0.00060 -0.00095 -0.00107 -0.00111 1.80244 A128 1.97667 0.00019 0.00056 0.00110 0.00149 1.97816 A129 1.93929 0.00018 0.00064 -0.00212 -0.00182 1.93747 A130 2.15204 0.00007 -0.00038 -0.00073 -0.00116 2.15089 A131 2.07612 -0.00013 -0.00342 -0.00041 -0.00386 2.07226 A132 2.05459 0.00007 0.00399 0.00119 0.00514 2.05973 A133 2.13464 0.00001 0.00143 -0.00060 0.00082 2.13546 A134 2.12656 0.00029 -0.00261 0.00233 -0.00029 2.12627 A135 2.02198 -0.00030 0.00120 -0.00174 -0.00055 2.02143 A136 2.07363 -0.00020 0.00016 -0.00038 -0.00023 2.07340 A137 2.13075 -0.00003 0.00021 0.00011 0.00032 2.13107 A138 2.07881 0.00023 -0.00037 0.00027 -0.00008 2.07872 A139 2.25780 0.00083 -0.00156 0.00147 0.00003 2.25784 A140 1.83288 -0.00021 0.00011 -0.00059 -0.00063 1.83225 A141 2.19245 -0.00062 0.00139 -0.00083 0.00062 2.19307 A142 2.30822 -0.00040 0.00050 -0.00074 -0.00025 2.30798 A143 1.94451 0.00025 -0.00002 0.00037 0.00038 1.94489 A144 2.03040 0.00015 -0.00049 0.00040 -0.00011 2.03029 A145 1.98325 0.00062 0.00121 0.00102 0.00208 1.98533 A146 2.11575 -0.00045 -0.00203 -0.00338 -0.00529 2.11046 A147 2.18410 -0.00017 0.00078 0.00233 0.00322 2.18731 A148 2.24326 0.00002 -0.00017 0.00099 0.00080 2.24406 A149 2.02007 -0.00011 -0.00048 -0.00089 -0.00136 2.01871 A150 2.01985 0.00009 0.00065 -0.00008 0.00058 2.02042 D1 3.00102 0.00002 0.01447 -0.00422 0.01025 3.01128 D2 0.92076 0.00002 0.01315 -0.00418 0.00895 0.92971 D3 -1.17620 0.00003 0.01449 -0.00385 0.01066 -1.16554 D4 2.56931 -0.00401 0.00895 0.00367 0.01247 2.58178 D5 0.67225 -0.00170 0.00577 0.00629 0.01222 0.68447 D6 -1.54864 -0.00164 0.00707 0.00353 0.01059 -1.53805 D7 -0.99727 0.00031 0.00967 0.00040 0.01013 -0.98714 D8 0.85141 -0.00004 0.00619 0.00448 0.01066 0.86207 D9 3.10131 -0.00054 0.00729 0.00336 0.01060 3.11191 D10 -2.23080 0.00095 -0.09167 0.05001 -0.04182 -2.27262 D11 2.22931 0.00085 -0.09568 0.05044 -0.04520 2.18411 D12 -0.00679 0.00048 -0.09307 0.05088 -0.04209 -0.04887 D13 -1.78263 -0.00142 0.04806 -0.01149 0.03629 -1.74634 D14 2.67821 -0.00119 0.04613 -0.01285 0.03354 2.71175 D15 0.46299 -0.00213 0.04750 -0.01137 0.03615 0.49915 D16 2.58574 -0.00246 0.00866 0.01258 0.02149 2.60723 D17 -1.88843 -0.00087 0.01044 0.01417 0.02439 -1.86404 D18 0.35665 -0.00037 0.01003 0.01239 0.02240 0.37905 D19 -1.70180 -0.00094 0.01721 0.00515 0.02213 -1.67967 D20 2.77707 0.00171 0.01555 0.00401 0.01978 2.79685 D21 0.51477 -0.00002 0.01548 0.00478 0.02028 0.53505 D22 2.93285 0.00042 0.03516 0.01236 0.04792 2.98078 D23 -1.50545 0.00065 0.03746 0.01169 0.04874 -1.45671 D24 0.71110 0.00056 0.03566 0.01142 0.04709 0.75819 D25 -1.61853 -0.00018 0.02093 -0.00724 0.01332 -1.60521 D26 2.82087 -0.00006 0.01863 -0.00486 0.01413 2.83500 D27 0.59600 0.00016 0.02131 -0.00367 0.01767 0.61367 D28 2.73865 0.00039 -0.00796 0.01036 0.00282 2.74147 D29 -1.70373 0.00020 -0.00689 0.00905 0.00179 -1.70194 D30 0.52520 -0.00001 -0.00829 0.00795 -0.00039 0.52481 D31 -3.13143 0.00088 0.00969 -0.00776 0.00192 -3.12952 D32 1.04417 0.00011 0.01129 -0.00707 0.00425 1.04842 D33 -1.02421 0.00071 0.01065 -0.00718 0.00346 -1.02075 D34 -2.91682 -0.00116 -0.02295 -0.00840 -0.03129 -2.94811 D35 -0.79176 -0.00143 -0.02547 -0.00958 -0.03509 -0.82685 D36 1.31004 -0.00066 -0.02395 -0.01191 -0.03587 1.27417 D37 -1.49645 -0.00032 0.00528 0.00758 0.01313 -1.48332 D38 2.81617 0.00016 0.00509 0.00761 0.01241 2.82858 D39 0.69578 -0.00013 0.00538 0.01029 0.01568 0.71146 D40 -1.76934 0.00039 -0.10291 0.02457 -0.07837 -1.84771 D41 0.41345 -0.00033 -0.09311 0.02238 -0.07075 0.34270 D42 2.45329 0.00028 -0.10304 0.02539 -0.07760 2.37568 D43 1.24102 0.00037 0.03261 -0.00536 0.02709 1.26811 D44 -3.02624 0.00066 0.03321 -0.00676 0.02653 -2.99971 D45 -0.91851 0.00041 0.03549 -0.00488 0.03070 -0.88781 D46 -2.77964 -0.00153 -0.00693 -0.00301 -0.01002 -2.78966 D47 -0.64107 0.00027 -0.00368 -0.00311 -0.00699 -0.64806 D48 1.41655 -0.00023 -0.00401 -0.00363 -0.00768 1.40887 D49 2.39796 0.00038 0.01212 -0.00042 0.01170 2.40966 D50 0.27196 -0.00018 0.01020 0.00260 0.01292 0.28488 D51 -1.79367 -0.00028 0.01091 0.00123 0.01210 -1.78157 D52 -1.89166 0.00028 -0.02384 0.02219 -0.00168 -1.89333 D53 2.25205 0.00028 -0.02355 0.02254 -0.00097 2.25108 D54 0.23821 0.00017 -0.02474 0.02192 -0.00284 0.23537 D55 1.21219 0.00017 -0.02368 0.02095 -0.00275 1.20944 D56 -0.92729 0.00017 -0.02339 0.02130 -0.00205 -0.92934 D57 -2.94113 0.00006 -0.02457 0.02068 -0.00391 -2.94504 D58 -0.02785 -0.00001 0.00597 0.00399 0.00988 -0.01797 D59 -3.13758 -0.00002 0.00288 0.00229 0.00524 -3.13234 D60 -3.13169 0.00010 0.00583 0.00520 0.01096 -3.12073 D61 0.04177 0.00008 0.00274 0.00350 0.00631 0.04808 D62 1.38023 0.00008 0.05150 -0.00860 0.04292 1.42315 D63 -2.76815 0.00005 0.05144 -0.00793 0.04346 -2.72468 D64 -0.72982 0.00007 0.05154 -0.00744 0.04412 -0.68569 D65 -1.52448 0.00004 0.02936 -0.00838 0.02100 -1.50348 D66 0.61033 0.00000 0.02930 -0.00771 0.02154 0.63187 D67 2.64866 0.00002 0.02940 -0.00722 0.02220 2.67086 D68 0.06437 -0.00006 -0.01211 0.00673 -0.00529 0.05909 D69 -3.08095 -0.00004 -0.01056 0.00210 -0.00840 -3.08935 D70 2.96648 0.00001 0.01024 0.00682 0.01700 2.98348 D71 -0.17884 0.00003 0.01178 0.00220 0.01389 -0.16495 D72 0.03005 0.00002 -0.00532 0.00582 0.00051 0.03055 D73 -3.11300 0.00007 -0.00553 0.00600 0.00048 -3.11253 D74 3.11630 -0.00010 0.00468 -0.00568 -0.00100 3.11530 D75 -0.02675 -0.00005 0.00446 -0.00550 -0.00104 -0.02779 D76 2.48382 0.00024 -0.12035 0.02710 -0.09323 2.39059 D77 0.47628 0.00021 -0.12330 0.02855 -0.09473 0.38155 D78 -1.68980 -0.00037 -0.12039 0.02770 -0.09261 -1.78241 D79 -0.73541 0.00005 -0.09523 0.00053 -0.09476 -0.83017 D80 -2.74294 0.00001 -0.09819 0.00199 -0.09626 -2.83921 D81 1.37416 -0.00057 -0.09527 0.00113 -0.09414 1.28002 D82 -0.03928 -0.00000 0.01807 -0.02254 -0.00436 -0.04364 D83 3.09177 -0.00002 0.01742 -0.01765 -0.00025 3.09152 D84 -3.11477 0.00021 -0.00326 0.00013 -0.00307 -3.11783 D85 0.01629 0.00019 -0.00392 0.00502 0.00104 0.01733 D86 -3.09638 -0.00019 -0.01556 0.01662 0.00106 -3.09532 D87 0.03149 -0.00005 -0.01319 0.01442 0.00123 0.03271 D88 -0.01750 -0.00023 0.00469 -0.00479 -0.00008 -0.01759 D89 3.11037 -0.00010 0.00706 -0.00699 0.00008 3.11044 D90 3.13079 -0.00002 0.00015 0.00482 0.00502 3.13581 D91 0.00081 -0.00001 0.00043 0.00119 0.00165 0.00246 D92 0.01032 0.00016 -0.00317 0.00224 -0.00094 0.00938 D93 -3.11693 0.00002 -0.00562 0.00460 -0.00103 -3.11796 D94 3.14139 0.00012 0.00018 0.00032 0.00051 -3.14129 D95 0.00121 0.00007 0.00039 0.00015 0.00054 0.00175 D96 -0.00307 -0.00019 0.00023 -0.00296 -0.00273 -0.00580 D97 3.13202 0.00009 0.00026 0.00289 0.00314 3.13515 D98 3.13882 0.00002 -0.00211 0.00584 0.00374 -3.14062 D99 0.00975 0.00003 -0.00113 0.00003 -0.00114 0.00862 D100 -0.00217 0.00013 0.00015 0.00280 0.00293 0.00076 D101 -3.13726 -0.00015 0.00012 -0.00305 -0.00294 -3.14020 D102 -1.00705 0.00036 0.00771 -0.00143 0.00623 -1.00082 D103 -3.11455 0.00020 0.00574 -0.00197 0.00374 -3.11081 D104 1.05015 0.00021 0.01229 -0.00287 0.00946 1.05961 D105 1.06359 0.00049 0.00870 -0.00311 0.00555 1.06914 D106 -1.04391 0.00032 0.00674 -0.00365 0.00306 -1.04085 D107 3.12079 0.00033 0.01329 -0.00455 0.00877 3.12957 D108 -3.06484 0.00045 0.00965 -0.00140 0.00825 -3.05659 D109 1.11085 0.00028 0.00769 -0.00194 0.00576 1.11661 D110 -1.00764 0.00029 0.01424 -0.00284 0.01147 -0.99617 D111 -3.12084 -0.00055 0.00987 0.00361 0.01350 -3.10734 D112 -1.04071 -0.00019 0.00808 0.00403 0.01211 -1.02860 D113 1.07578 -0.00046 0.00862 0.00454 0.01317 1.08896 D114 1.07378 0.00012 0.00855 0.00704 0.01555 1.08934 D115 -3.12928 0.00048 0.00676 0.00746 0.01417 -3.11511 D116 -1.01278 0.00021 0.00730 0.00797 0.01523 -0.99755 D117 -1.04792 0.00011 0.01098 0.00431 0.01533 -1.03258 D118 1.03221 0.00047 0.00919 0.00473 0.01395 1.04616 D119 -3.13448 0.00020 0.00972 0.00524 0.01501 -3.11947 D120 -0.96144 0.00046 0.01052 -0.01177 -0.00125 -0.96269 D121 -3.04784 0.00034 0.00875 -0.01173 -0.00297 -3.05081 D122 1.13984 0.00031 0.01042 -0.01166 -0.00125 1.13859 D123 1.05650 -0.00015 0.01379 -0.01597 -0.00219 1.05431 D124 -1.02990 -0.00028 0.01201 -0.01593 -0.00391 -1.03381 D125 -3.12540 -0.00031 0.01368 -0.01586 -0.00219 -3.12759 D126 -3.11728 -0.00012 0.00899 -0.01364 -0.00465 -3.12193 D127 1.07951 -0.00025 0.00722 -0.01361 -0.00637 1.07314 D128 -1.01599 -0.00028 0.00888 -0.01353 -0.00465 -1.02065 D129 0.92828 0.00006 -0.00339 -0.00641 -0.00978 0.91850 D130 3.00603 -0.00012 -0.00280 -0.00788 -0.01067 2.99536 D131 -1.19152 -0.00010 -0.00414 -0.00765 -0.01178 -1.20330 D132 -1.07980 0.00031 -0.00549 -0.00418 -0.00969 -1.08949 D133 0.99795 0.00013 -0.00491 -0.00565 -0.01057 0.98738 D134 3.08359 0.00015 -0.00624 -0.00542 -0.01168 3.07190 D135 3.09023 -0.00020 -0.00247 -0.00660 -0.00906 3.08117 D136 -1.11520 -0.00038 -0.00188 -0.00807 -0.00995 -1.12515 D137 0.97044 -0.00036 -0.00321 -0.00784 -0.01106 0.95938 D138 -0.49568 0.00048 0.10915 -0.00687 0.10213 -0.39355 D139 2.61547 0.00050 0.11189 -0.00525 0.10660 2.72208 D140 1.66062 0.00021 0.10955 -0.00755 0.10183 1.76245 D141 -1.51141 0.00023 0.11229 -0.00593 0.10630 -1.40511 D142 -2.51665 0.00017 0.10768 -0.00786 0.09998 -2.41667 D143 0.59450 0.00019 0.11043 -0.00623 0.10445 0.69895 D144 3.07792 0.00005 -0.00150 0.00638 0.00487 3.08280 D145 0.97008 -0.00000 -0.00253 0.00446 0.00193 0.97201 D146 -1.11279 0.00001 -0.00414 0.00639 0.00225 -1.11054 D147 -1.11622 0.00007 -0.00079 0.00645 0.00566 -1.11056 D148 3.05912 0.00001 -0.00182 0.00453 0.00271 3.06184 D149 0.97625 0.00002 -0.00343 0.00645 0.00303 0.97928 D150 0.97996 0.00003 -0.00074 0.00515 0.00440 0.98436 D151 -1.12789 -0.00003 -0.00177 0.00323 0.00146 -1.12643 D152 3.07243 -0.00002 -0.00338 0.00515 0.00178 3.07421 D153 -3.09818 0.00001 -0.01027 -0.00110 -0.01136 -3.10954 D154 -1.01428 0.00001 -0.00642 -0.00310 -0.00954 -1.02381 D155 1.03992 0.00004 -0.00905 -0.00053 -0.00956 1.03036 D156 -0.97098 -0.00002 -0.01142 -0.00031 -0.01173 -0.98271 D157 1.11293 -0.00002 -0.00757 -0.00232 -0.00992 1.10301 D158 -3.11606 0.00002 -0.01020 0.00025 -0.00994 -3.12600 D159 1.12084 -0.00011 -0.00909 -0.00412 -0.01321 1.10763 D160 -3.07844 -0.00011 -0.00525 -0.00612 -0.01139 -3.08983 D161 -1.02425 -0.00008 -0.00787 -0.00355 -0.01141 -1.03565 D162 1.09522 -0.00147 -0.03345 -0.01070 -0.04444 1.05077 D163 -3.12090 -0.00103 -0.03326 -0.01263 -0.04565 3.11663 D164 -1.00203 -0.00069 -0.03165 -0.01057 -0.04221 -1.04424 D165 -1.00631 -0.00056 -0.02986 -0.01018 -0.04032 -1.04663 D166 1.06075 -0.00013 -0.02967 -0.01211 -0.04153 1.01922 D167 -3.10356 0.00021 -0.02806 -0.01005 -0.03808 3.14154 D168 -3.12387 -0.00096 -0.03128 -0.00771 -0.03925 3.12006 D169 -1.05681 -0.00053 -0.03108 -0.00964 -0.04046 -1.09727 D170 1.06206 -0.00018 -0.02947 -0.00757 -0.03702 1.02505 D171 2.32199 -0.00041 0.07545 -0.07442 0.00099 2.32298 D172 -0.81589 -0.00043 0.07395 -0.06981 0.00408 -0.81180 D173 0.19248 -0.00032 0.07183 -0.07081 0.00102 0.19350 D174 -2.94540 -0.00034 0.07033 -0.06620 0.00411 -2.94129 D175 -1.81306 -0.00057 0.07690 -0.07789 -0.00092 -1.81399 D176 1.33224 -0.00060 0.07540 -0.07328 0.00217 1.33441 D177 2.86891 0.00007 -0.00379 0.00132 -0.00234 2.86657 D178 0.73798 -0.00010 -0.00393 0.00216 -0.00161 0.73636 D179 -1.19803 0.00001 -0.00780 0.00164 -0.00606 -1.20410 D180 -1.36961 -0.00008 0.00099 0.00041 0.00142 -1.36819 D181 2.78264 -0.00025 0.00085 0.00125 0.00215 2.78479 D182 0.84663 -0.00014 -0.00302 0.00073 -0.00230 0.84433 D183 0.79226 0.00022 -0.00406 0.00151 -0.00255 0.78971 D184 -1.33867 0.00005 -0.00421 0.00236 -0.00182 -1.34049 D185 3.00850 0.00016 -0.00808 0.00184 -0.00627 3.00223 D186 -1.82189 0.00018 -0.01335 -0.00185 -0.01526 -1.83716 D187 0.20714 0.00026 -0.01249 -0.00123 -0.01372 0.19342 D188 2.30708 0.00019 -0.01200 -0.00390 -0.01584 2.29124 D189 2.35333 -0.00007 -0.01228 0.00067 -0.01164 2.34168 D190 -1.90082 0.00000 -0.01142 0.00130 -0.01011 -1.91093 D191 0.19912 -0.00006 -0.01093 -0.00137 -0.01222 0.18689 D192 0.24170 -0.00016 -0.01432 -0.00188 -0.01615 0.22555 D193 2.27074 -0.00008 -0.01346 -0.00126 -0.01461 2.25613 D194 -1.91251 -0.00015 -0.01297 -0.00393 -0.01673 -1.92924 D195 -0.68990 0.00003 0.01404 0.00413 0.01820 -0.67170 D196 -2.74560 0.00006 0.01262 0.00211 0.01477 -2.73083 D197 1.41232 0.00010 0.01209 0.00254 0.01460 1.42693 D198 1.49964 -0.00016 0.01115 0.00123 0.01241 1.51204 D199 -0.55607 -0.00013 0.00973 -0.00079 0.00898 -0.54708 D200 -2.68133 -0.00009 0.00920 -0.00036 0.00881 -2.67251 D201 -2.85595 0.00009 0.01404 0.00169 0.01577 -2.84018 D202 1.37153 0.00011 0.01261 -0.00033 0.01235 1.38388 D203 -0.75373 0.00016 0.01209 0.00010 0.01218 -0.74155 D204 0.01884 0.00002 -0.00080 -0.00178 -0.00257 0.01626 D205 -3.13482 0.00001 -0.00108 0.00200 0.00092 -3.13390 D206 -3.12422 0.00007 -0.00101 -0.00160 -0.00261 -3.12682 D207 0.00531 0.00006 -0.00129 0.00217 0.00089 0.00620 D208 -0.01113 -0.00013 0.00230 -0.00401 -0.00171 -0.01284 D209 3.14006 -0.00012 0.00253 -0.00701 -0.00449 3.13557 D210 3.12044 -0.00013 0.00145 0.00065 0.00219 3.12263 D211 -0.01156 -0.00012 0.00168 -0.00234 -0.00058 -0.01214 Item Value Threshold Converged? Maximum Force 0.004746 0.002500 NO RMS Force 0.000669 0.001667 YES Maximum Displacement 0.792355 0.010000 NO RMS Displacement 0.166719 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H36N7O16P3S)] Deg. of freedom 246 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 12.635377 1.683159 1.234841 2 15 0 -0.815884 -2.534104 -3.191532 3 15 0 -2.876550 -3.565587 -1.356563 4 15 0 -5.770217 -0.848698 3.879423 5 8 0 -1.355743 -3.385861 -1.902133 6 8 0 0.618094 -2.084683 -2.660279 7 8 0 -2.886488 -2.509235 -0.156006 8 8 0 -5.146052 0.307038 2.955449 9 8 0 -1.737591 -1.207891 -3.135064 10 8 0 -2.757755 -4.966117 -0.568344 11 8 0 -5.415363 -0.322518 5.359252 12 8 0 -7.349445 -0.553055 3.775639 13 8 0 1.538774 0.881229 0.142126 14 8 0 -5.619796 2.452977 1.421660 15 8 0 -2.922475 0.229559 0.530599 16 8 0 -0.791439 -3.248688 -4.475678 17 8 0 -3.949762 -3.474742 -2.364939 18 8 0 -5.350980 -2.233551 3.557422 19 8 0 4.079957 1.328049 0.413292 20 8 0 9.260249 -1.744817 1.201407 21 7 0 4.562302 -0.771139 1.153735 22 7 0 8.736949 0.449755 1.485359 23 7 0 -1.798705 5.829981 -3.115023 24 7 0 -2.780081 2.452254 -0.118117 25 7 0 -1.149473 3.412573 -1.355256 26 7 0 -3.964855 5.649479 -2.296487 27 7 0 -4.642254 3.949790 -0.725729 28 6 0 2.269216 -1.045610 -1.205559 29 6 0 2.334327 -0.288267 0.162753 30 6 0 10.987095 1.090982 0.647560 31 6 0 0.772416 -1.335908 -1.424634 32 6 0 10.086789 0.845794 1.864997 33 6 0 5.915642 -0.462952 1.600305 34 6 0 -4.127565 -1.847367 0.179235 35 6 0 6.991589 -1.095493 0.701479 36 6 0 2.803883 -0.169882 -2.352752 37 6 0 3.040095 -2.377796 -1.132829 38 6 0 -3.360665 1.540361 0.855499 39 6 0 -3.820982 -0.715500 1.142569 40 6 0 -4.900378 1.427719 0.822454 41 6 0 -5.094384 0.077980 1.532447 42 6 0 3.750500 0.153000 0.583737 43 6 0 8.434502 -0.842983 1.146507 44 6 0 -2.695254 5.197538 -2.327594 45 6 0 -3.370516 3.513533 -0.777873 46 6 0 -2.345107 4.080624 -1.540336 47 6 0 -1.446272 2.461769 -0.503046 48 6 0 -4.842887 5.014618 -1.512391 49 1 0 13.247269 1.646400 0.032541 50 1 0 -2.129608 -1.038310 -4.007795 51 1 0 -3.048170 -5.699019 -1.137335 52 1 0 -4.564915 -0.684850 5.657801 53 1 0 -7.860382 -1.354699 3.976848 54 1 0 2.180467 1.618567 0.083201 55 1 0 -5.527617 3.223125 0.814406 56 1 0 4.227571 -1.720261 1.242935 57 1 0 8.064381 1.178816 1.292639 58 1 0 -2.088732 6.639877 -3.640884 59 1 0 -0.838371 5.524550 -3.137616 60 1 0 1.929145 -0.957876 0.936917 61 1 0 11.104943 0.154867 0.097402 62 1 0 10.540259 1.843184 -0.009965 63 1 0 0.367099 -1.936617 -0.602900 64 1 0 0.204413 -0.407667 -1.502456 65 1 0 10.016627 1.748979 2.480540 66 1 0 10.508439 0.045395 2.477588 67 1 0 6.036731 -0.806332 2.634374 68 1 0 5.980622 0.627021 1.600813 69 1 0 -4.596164 -1.476400 -0.736391 70 1 0 -4.793000 -2.558692 0.678964 71 1 0 6.874294 -2.182749 0.675086 72 1 0 6.866165 -0.729279 -0.326207 73 1 0 2.712568 -2.989947 -0.281085 74 1 0 2.271175 0.785584 -2.394045 75 1 0 2.664641 -0.680375 -3.309814 76 1 0 3.871135 0.041499 -2.231057 77 1 0 2.863746 -2.962310 -2.039232 78 1 0 4.119585 -2.216464 -1.047695 79 1 0 -3.031880 1.834317 1.863131 80 1 0 -3.354526 -1.128755 2.042488 81 1 0 -5.175515 1.276695 -0.234630 82 1 0 -6.021420 -0.404869 1.210304 83 1 0 -0.747094 1.741115 -0.101935 84 1 0 -5.853064 5.417412 -1.514077 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0585780 0.0200735 0.0189866 808 basis functions, 1584 primitive gaussians, 808 cartesian basis functions 200 alpha electrons 200 beta electrons nuclear repulsion energy 7486.7186202075 Hartrees. NAtoms= 84 NActive= 84 NUniq= 84 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) (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) (A) (A) (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= 9.98D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -3831.27513162 A.U. after 13 cycles Convg = 0.6185D-08 -V/T = 2.0071 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.008337453 RMS 0.001122386 Step number 24 out of a maximum of 457 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-3.97D-01 RLast= 4.42D-01 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00198 0.00231 0.00238 0.00248 0.00253 Eigenvalues --- 0.00342 0.00364 0.00430 0.00509 0.00704 Eigenvalues --- 0.00966 0.01047 0.01243 0.01604 0.01790 Eigenvalues --- 0.01843 0.01870 0.01883 0.02101 0.02162 Eigenvalues --- 0.02170 0.02199 0.02220 0.02244 0.02319 Eigenvalues --- 0.02335 0.02383 0.02396 0.02411 0.02473 Eigenvalues --- 0.02546 0.02728 0.02754 0.02873 0.02888 Eigenvalues --- 0.02911 0.02990 0.03103 0.03316 0.03788 Eigenvalues --- 0.03891 0.04065 0.04404 0.04423 0.04463 Eigenvalues --- 0.04597 0.04822 0.04980 0.04995 0.05055 Eigenvalues --- 0.05097 0.05205 0.05252 0.05343 0.05364 Eigenvalues --- 0.05372 0.05383 0.05433 0.05451 0.05474 Eigenvalues --- 0.05484 0.05489 0.05515 0.05547 0.05556 Eigenvalues --- 0.05579 0.05637 0.05675 0.05763 0.05783 Eigenvalues --- 0.05856 0.06087 0.06178 0.06428 0.06495 Eigenvalues --- 0.06809 0.07371 0.07698 0.08872 0.09057 Eigenvalues --- 0.09797 0.09930 0.10013 0.10234 0.10786 Eigenvalues --- 0.10901 0.11676 0.11862 0.12956 0.12997 Eigenvalues --- 0.13172 0.13429 0.13539 0.13886 0.13988 Eigenvalues --- 0.14132 0.14186 0.14201 0.14281 0.14734 Eigenvalues --- 0.15154 0.15448 0.15556 0.15732 0.15791 Eigenvalues --- 0.15892 0.15961 0.15996 0.16000 0.16000 Eigenvalues --- 0.16001 0.16001 0.16003 0.16006 0.16015 Eigenvalues --- 0.16029 0.16030 0.16065 0.16141 0.16208 Eigenvalues --- 0.16336 0.16542 0.16778 0.17447 0.17737 Eigenvalues --- 0.18225 0.18949 0.20273 0.20334 0.20672 Eigenvalues --- 0.21218 0.21585 0.21643 0.21736 0.21796 Eigenvalues --- 0.21950 0.21975 0.22018 0.22059 0.22099 Eigenvalues --- 0.22114 0.22259 0.23220 0.23440 0.23821 Eigenvalues --- 0.23908 0.24232 0.24790 0.24888 0.24935 Eigenvalues --- 0.24968 0.25002 0.25019 0.25059 0.25146 Eigenvalues --- 0.25219 0.25399 0.25873 0.25968 0.26179 Eigenvalues --- 0.26477 0.26666 0.27095 0.27135 0.27491 Eigenvalues --- 0.27938 0.28042 0.29078 0.32962 0.33836 Eigenvalues --- 0.33915 0.33958 0.34058 0.34123 0.34147 Eigenvalues --- 0.34208 0.34266 0.34279 0.34294 0.34298 Eigenvalues --- 0.34356 0.34433 0.34463 0.34487 0.34543 Eigenvalues --- 0.34567 0.34579 0.34668 0.34685 0.34755 Eigenvalues --- 0.35243 0.35868 0.36210 0.36642 0.38599 Eigenvalues --- 0.39187 0.39701 0.39948 0.41535 0.41789 Eigenvalues --- 0.43028 0.43234 0.44102 0.44199 0.45460 Eigenvalues --- 0.47827 0.48550 0.50091 0.50117 0.50787 Eigenvalues --- 0.51175 0.51406 0.51855 0.52680 0.53182 Eigenvalues --- 0.53756 0.55559 0.56016 0.56500 0.58991 Eigenvalues --- 0.61086 0.61126 0.61863 0.64066 0.64572 Eigenvalues --- 0.65210 0.69592 0.70615 0.76563 0.76793 Eigenvalues --- 0.77046 0.79337 0.89400 0.93239 0.93594 Eigenvalues --- 0.94221 0.95435 0.97661 0.98823 0.99168 Eigenvalues --- 0.99588 1.00437 1.00828 1.01186 1.02191 Eigenvalues --- 3.604531000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: -0.004 < 0.000 Cut down GDIIS permanently because of the cosine check. E 8 DIIS coeff's: 0.13700 0.84170 -0.13363 0.14160 -0.14362 DIIS coeff's: 0.06116 -0.02180 -0.02325 0.00753 0.07519 DIIS coeff's: -0.14316 0.27482 -0.29952 0.20044 -0.07658 DIIS coeff's: 0.12784 -0.09307 0.07266 0.04974 -0.00460 DIIS coeff's: 0.02494 -0.22657 0.15117 Cosine: 0.011 > 0.000 Length: 1.965 GDIIS step was calculated using 23 of the last 24 vectors. Iteration 1 RMS(Cart)= 0.01828669 RMS(Int)= 0.00015423 Iteration 2 RMS(Cart)= 0.00007299 RMS(Int)= 0.00015011 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00015011 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.49083 -0.00006 -0.00026 0.00028 0.00002 3.49085 R2 2.55028 -0.00004 0.00002 -0.00002 -0.00001 2.55028 R3 3.09332 0.00033 -0.00093 0.00161 0.00068 3.09400 R4 3.01203 -0.00155 -0.00026 0.00121 0.00095 3.01297 R5 3.05387 -0.00042 -0.00032 0.00119 0.00087 3.05473 R6 2.77748 0.00026 -0.00031 0.00023 -0.00008 2.77740 R7 3.07207 -0.00045 0.00081 -0.00034 0.00047 3.07254 R8 3.02198 -0.00110 0.00060 -0.00036 0.00024 3.02222 R9 3.04527 -0.00048 0.00046 0.00030 0.00075 3.04602 R10 2.78814 0.00017 -0.00039 0.00025 -0.00014 2.78800 R11 3.03478 -0.00047 0.00064 -0.00028 0.00036 3.03514 R12 3.04280 -0.00078 0.00048 0.00005 0.00053 3.04333 R13 3.04248 -0.00032 0.00019 0.00070 0.00089 3.04338 R14 2.80117 -0.00011 -0.00075 0.00059 -0.00016 2.80101 R15 2.74583 0.00001 -0.00046 0.00119 0.00074 2.74657 R16 2.73242 -0.00136 -0.00001 0.00038 0.00037 2.73279 R17 2.72545 0.00002 -0.00120 0.00204 0.00084 2.72629 R18 1.83614 0.00017 0.00044 -0.00036 0.00009 1.83623 R19 1.83725 0.00024 0.00070 -0.00066 0.00003 1.83729 R20 1.83574 0.00016 0.00066 -0.00060 0.00007 1.83580 R21 1.83622 0.00018 0.00064 -0.00058 0.00006 1.83628 R22 2.67318 0.00046 -0.00008 -0.00083 -0.00091 2.67227 R23 1.85049 0.00088 0.00038 -0.00026 0.00013 1.85062 R24 2.62377 -0.00129 0.00168 -0.00168 -0.00001 2.62376 R25 1.86153 -0.00035 0.00164 -0.00276 -0.00111 1.86042 R26 2.68299 -0.00141 0.00028 -0.00020 -0.00001 2.68298 R27 2.72210 -0.00098 -0.00080 0.00062 -0.00003 2.72206 R28 2.32853 0.00047 0.00030 -0.00031 -0.00001 2.32853 R29 2.31303 -0.00007 -0.00013 0.00009 -0.00003 2.31299 R30 2.75533 0.00016 0.00013 -0.00020 -0.00007 2.75526 R31 2.56192 0.00017 -0.00013 0.00002 -0.00011 2.56181 R32 1.90931 0.00026 0.00014 -0.00020 -0.00005 1.90926 R33 2.75345 -0.00011 -0.00022 0.00003 -0.00018 2.75327 R34 2.58932 -0.00006 -0.00011 0.00007 -0.00005 2.58927 R35 1.90948 0.00007 -0.00001 0.00002 0.00002 1.90950 R36 2.55206 -0.00007 -0.00014 0.00022 0.00008 2.55214 R37 1.90532 0.00011 0.00019 -0.00013 0.00006 1.90538 R38 1.90482 0.00009 0.00013 -0.00006 0.00007 1.90489 R39 2.74924 0.00061 -0.00061 0.00021 -0.00039 2.74885 R40 2.61179 0.00092 -0.00056 0.00111 0.00044 2.61223 R41 2.62346 0.00125 -0.00005 0.00010 -0.00006 2.62340 R42 2.61171 0.00013 0.00003 -0.00008 0.00009 2.61180 R43 2.47719 -0.00027 0.00033 -0.00072 -0.00035 2.47683 R44 2.54735 0.00003 0.00058 -0.00063 -0.00003 2.54733 R45 2.52743 -0.00046 -0.00010 0.00018 0.00008 2.52751 R46 2.54262 0.00040 -0.00023 0.00032 0.00007 2.54269 R47 2.53036 0.00018 0.00018 -0.00011 0.00006 2.53043 R48 2.95794 0.00091 -0.00059 0.00176 0.00117 2.95911 R49 2.91084 -0.00125 0.00070 -0.00023 0.00046 2.91130 R50 2.90847 -0.00078 -0.00126 0.00124 -0.00001 2.90846 R51 2.91181 -0.00067 -0.00116 0.00135 0.00019 2.91201 R52 2.91379 0.00099 0.00035 0.00042 0.00077 2.91456 R53 2.08031 -0.00005 0.00093 -0.00070 0.00023 2.08054 R54 2.89863 -0.00000 -0.00050 0.00055 0.00005 2.89868 R55 2.06393 0.00006 0.00012 -0.00007 0.00005 2.06399 R56 2.06820 0.00000 -0.00003 0.00005 0.00002 2.06822 R57 2.07042 0.00010 -0.00017 0.00009 -0.00008 2.07034 R58 2.06172 0.00011 -0.00028 0.00010 -0.00018 2.06154 R59 2.06971 -0.00007 -0.00012 0.00018 0.00005 2.06976 R60 2.06465 -0.00000 -0.00003 -0.00000 -0.00003 2.06461 R61 2.90653 0.00029 -0.00137 0.00161 0.00024 2.90677 R62 2.07170 -0.00014 0.00008 -0.00006 0.00001 2.07172 R63 2.06341 -0.00015 0.00027 -0.00030 -0.00003 2.06338 R64 2.86786 -0.00054 -0.00183 0.00212 0.00029 2.86815 R65 2.06627 0.00010 -0.00019 0.00016 -0.00002 2.06625 R66 2.06881 0.00014 0.00076 -0.00090 -0.00015 2.06866 R67 2.89308 0.00011 0.00067 -0.00078 -0.00011 2.89297 R68 2.06714 -0.00011 0.00030 -0.00034 -0.00004 2.06710 R69 2.07525 0.00014 -0.00005 0.00006 0.00001 2.07525 R70 2.06871 -0.00015 -0.00006 0.00004 -0.00002 2.06869 R71 2.06660 -0.00001 -0.00003 -0.00005 -0.00008 2.06652 R72 2.06881 0.00046 0.00006 0.00016 0.00022 2.06903 R73 2.07652 0.00031 0.00003 -0.00005 -0.00002 2.07650 R74 2.06519 0.00010 0.00010 -0.00011 -0.00001 2.06518 R75 2.06886 -0.00043 0.00028 -0.00040 -0.00012 2.06874 R76 2.91808 0.00106 0.00122 -0.00100 -0.00003 2.91805 R77 2.07855 -0.00007 -0.00024 0.00032 0.00008 2.07864 R78 2.92948 -0.00051 0.00059 -0.00106 -0.00025 2.92923 R79 2.06855 0.00007 0.00017 -0.00023 -0.00005 2.06850 R80 2.90522 0.00040 -0.00220 0.00276 0.00054 2.90576 R81 2.08379 -0.00028 0.00043 -0.00088 -0.00045 2.08334 R82 2.06691 0.00003 -0.00033 0.00035 0.00002 2.06693 R83 2.66570 0.00006 -0.00002 0.00002 0.00001 2.66572 R84 2.64184 -0.00016 -0.00110 0.00123 0.00017 2.64200 R85 2.04325 0.00131 0.00143 -0.00168 -0.00025 2.04300 R86 2.05512 0.00007 -0.00020 0.00033 0.00013 2.05525 A1 1.68364 -0.00006 -0.00071 0.00091 0.00019 1.68383 A2 1.75268 0.00024 0.00158 -0.00118 0.00060 1.75328 A3 1.78380 -0.00024 -0.00510 0.00537 0.00036 1.78416 A4 2.02719 -0.00004 0.00267 -0.00295 -0.00036 2.02683 A5 1.84428 -0.00281 0.00291 -0.00329 -0.00006 1.84422 A6 1.99691 0.00269 -0.00234 0.00180 -0.00041 1.99650 A7 2.02529 -0.00024 -0.00029 0.00025 0.00002 2.02531 A8 1.75659 -0.00638 -0.00061 0.00020 -0.00010 1.75649 A9 1.76325 0.00299 -0.00153 0.00133 0.00014 1.76339 A10 2.03119 0.00023 0.00048 -0.00024 0.00017 2.03136 A11 1.77966 -0.00021 -0.00126 0.00108 0.00021 1.77987 A12 2.05771 0.00291 0.00038 -0.00010 0.00021 2.05793 A13 2.02799 -0.00017 0.00121 -0.00177 -0.00059 2.02740 A14 1.78027 -0.00028 -0.00021 -0.00057 -0.00020 1.78007 A15 1.78441 -0.00017 0.00108 -0.00201 -0.00040 1.78401 A16 2.02355 0.00027 -0.00232 0.00337 0.00091 2.02446 A17 1.78790 0.00022 -0.00066 0.00038 0.00033 1.78824 A18 2.02930 -0.00003 0.00061 -0.00064 -0.00009 2.02921 A19 2.02080 -0.00005 0.00038 -0.00090 -0.00060 2.02020 A20 2.25287 -0.00444 0.00567 -0.00703 -0.00136 2.25151 A21 2.12268 -0.00704 -0.00177 0.00177 0.00000 2.12268 A22 2.07346 0.00834 0.00492 -0.00622 -0.00131 2.07216 A23 2.05703 -0.00005 -0.00388 0.00356 -0.00033 2.05670 A24 1.91979 -0.00046 0.00095 -0.00164 -0.00069 1.91911 A25 1.92503 -0.00012 -0.00039 -0.00005 -0.00044 1.92459 A26 1.93210 0.00007 0.00045 -0.00064 -0.00019 1.93192 A27 1.92936 -0.00012 -0.00010 -0.00041 -0.00051 1.92884 A28 1.82849 0.00017 -0.00051 -0.00025 -0.00076 1.82774 A29 1.83670 -0.00417 0.00579 -0.00533 0.00045 1.83716 A30 1.89229 0.00068 -0.00078 -0.00026 -0.00009 1.89220 A31 2.14181 -0.00009 -0.00052 0.00025 -0.00028 2.14153 A32 2.07033 0.00002 -0.00043 0.00068 0.00024 2.07057 A33 2.07041 0.00007 0.00104 -0.00097 0.00005 2.07046 A34 2.12394 -0.00027 -0.00251 0.00221 0.00041 2.12435 A35 2.06032 0.00017 -0.00059 0.00020 0.00034 2.06066 A36 2.07903 0.00009 0.00146 -0.00237 -0.00019 2.07884 A37 2.08210 -0.00003 -0.00012 -0.00003 -0.00001 2.08209 A38 2.09862 0.00000 -0.00002 -0.00011 0.00002 2.09863 A39 2.10106 0.00002 0.00023 -0.00047 -0.00009 2.10097 A40 2.25271 0.00188 -0.00105 0.00117 0.00095 2.25366 A41 2.18129 -0.00155 0.00042 -0.00211 -0.00085 2.18044 A42 1.84712 -0.00034 -0.00006 -0.00047 -0.00020 1.84692 A43 1.81501 0.00021 0.00030 -0.00045 -0.00010 1.81490 A44 2.06314 -0.00009 0.00060 -0.00075 -0.00013 2.06301 A45 1.95703 0.00016 -0.00005 0.00006 -0.00007 1.95696 A46 1.82961 -0.00095 0.00302 -0.00237 0.00061 1.83022 A47 1.94102 -0.00097 0.00122 -0.00247 -0.00131 1.93972 A48 1.93504 0.00174 -0.00061 0.00248 0.00184 1.93688 A49 1.91643 0.00094 -0.00035 0.00085 0.00055 1.91698 A50 1.90701 -0.00023 -0.00155 0.00040 -0.00108 1.90594 A51 1.93191 -0.00052 -0.00162 0.00098 -0.00056 1.93135 A52 1.94322 -0.00066 0.00011 -0.00031 -0.00019 1.94302 A53 1.85867 0.00083 -0.00233 0.00164 -0.00055 1.85812 A54 1.88193 -0.00021 0.00130 -0.00075 0.00068 1.88260 A55 1.99912 -0.00083 0.00349 -0.00278 0.00064 1.99976 A56 1.88088 0.00059 0.00046 0.00003 0.00026 1.88114 A57 1.89665 0.00032 -0.00317 0.00233 -0.00084 1.89581 A58 1.89930 -0.00011 -0.00141 0.00151 0.00010 1.89940 A59 1.91625 0.00004 0.00027 -0.00035 -0.00008 1.91617 A60 1.91237 0.00003 -0.00062 0.00063 0.00002 1.91240 A61 1.90300 0.00002 0.00073 -0.00057 0.00015 1.90315 A62 1.92523 0.00003 0.00072 -0.00073 -0.00001 1.92522 A63 1.90763 -0.00001 0.00030 -0.00050 -0.00018 1.90745 A64 1.89787 0.00309 -0.00183 0.00148 -0.00033 1.89754 A65 1.89228 -0.00099 -0.00034 0.00052 0.00020 1.89248 A66 1.89915 -0.00099 0.00143 -0.00200 -0.00058 1.89857 A67 1.93493 0.00009 0.00120 -0.00154 -0.00032 1.93462 A68 1.93446 -0.00155 0.00001 0.00071 0.00071 1.93517 A69 1.90433 0.00034 -0.00046 0.00079 0.00030 1.90462 A70 1.96103 0.00006 -0.00084 0.00082 0.00000 1.96103 A71 1.88728 -0.00008 -0.00127 0.00153 0.00028 1.88756 A72 1.88020 -0.00008 -0.00062 0.00048 -0.00019 1.88001 A73 1.93034 0.00005 0.00050 -0.00069 -0.00010 1.93024 A74 1.91304 0.00002 0.00169 -0.00167 0.00001 1.91305 A75 1.88992 0.00004 0.00050 -0.00045 0.00000 1.88992 A76 1.96426 -0.00019 -0.00215 0.00264 0.00053 1.96479 A77 1.90203 0.00009 -0.00055 0.00029 -0.00023 1.90180 A78 1.84042 0.00000 -0.00217 0.00269 0.00050 1.84092 A79 1.92318 0.00004 0.00144 -0.00192 -0.00040 1.92278 A80 1.94891 0.00015 0.00231 -0.00272 -0.00042 1.94850 A81 1.88142 -0.00009 0.00098 -0.00089 0.00004 1.88145 A82 1.89144 -0.00720 -0.00388 0.00375 -0.00012 1.89131 A83 1.90603 0.00140 0.00084 -0.00113 -0.00026 1.90578 A84 1.90724 0.00329 -0.00012 0.00038 0.00022 1.90746 A85 1.94453 0.00213 0.00171 -0.00197 -0.00019 1.94434 A86 1.89403 0.00108 -0.00027 0.00078 0.00049 1.89452 A87 1.92005 -0.00072 0.00157 -0.00169 -0.00012 1.91993 A88 2.00602 -0.00047 0.00635 -0.00742 -0.00105 2.00497 A89 1.92608 0.00023 0.00086 -0.00111 -0.00021 1.92587 A90 1.90693 -0.00003 0.00126 -0.00131 -0.00011 1.90682 A91 1.84628 0.00002 -0.00252 0.00277 0.00035 1.84663 A92 1.90146 0.00034 -0.00393 0.00453 0.00064 1.90210 A93 1.87196 -0.00005 -0.00295 0.00342 0.00050 1.87246 A94 1.93444 -0.00041 -0.00113 0.00112 0.00001 1.93445 A95 1.92034 0.00037 0.00031 -0.00010 0.00021 1.92056 A96 1.94514 -0.00038 0.00003 -0.00056 -0.00054 1.94461 A97 1.88857 0.00015 0.00068 -0.00048 0.00021 1.88878 A98 1.88605 0.00025 0.00033 -0.00005 0.00030 1.88635 A99 1.88761 0.00004 -0.00022 0.00006 -0.00018 1.88743 A100 1.94884 -0.00015 -0.00048 0.00066 0.00019 1.94903 A101 1.92041 -0.00024 0.00048 -0.00099 -0.00050 1.91991 A102 1.94933 -0.00024 -0.00054 0.00109 0.00055 1.94989 A103 1.87217 0.00004 0.00098 -0.00123 -0.00024 1.87193 A104 1.89201 0.00044 0.00026 0.00042 0.00067 1.89268 A105 1.87803 0.00017 -0.00069 -0.00004 -0.00072 1.87731 A106 1.87798 -0.00054 0.00058 -0.00088 -0.00041 1.87757 A107 1.80852 -0.00044 0.00082 -0.00125 -0.00025 1.80827 A108 1.94348 -0.00034 -0.00010 0.00004 -0.00007 1.94341 A109 2.01453 0.00191 -0.00033 0.00121 0.00082 2.01535 A110 1.90315 -0.00107 -0.00109 0.00079 -0.00026 1.90289 A111 1.91468 0.00048 0.00008 -0.00004 0.00016 1.91485 A112 1.92373 -0.00125 0.00098 -0.00130 -0.00054 1.92319 A113 1.85815 0.00024 -0.00064 0.00000 -0.00003 1.85812 A114 1.90832 -0.00010 0.00030 -0.00040 -0.00029 1.90804 A115 1.95568 0.00180 0.00265 -0.00205 0.00033 1.95601 A116 1.90326 -0.00061 -0.00230 0.00240 0.00026 1.90352 A117 1.91401 -0.00009 -0.00098 0.00131 0.00024 1.91425 A118 2.04154 0.00033 0.00189 -0.00257 -0.00067 2.04087 A119 1.96449 0.00052 -0.00040 0.00058 -0.00001 1.96448 A120 1.96662 -0.00070 -0.00148 0.00158 0.00018 1.96680 A121 1.75177 -0.00012 -0.00016 -0.00010 0.00008 1.75185 A122 1.85386 0.00038 -0.00045 0.00043 0.00001 1.85387 A123 1.86606 -0.00041 0.00043 0.00005 0.00049 1.86655 A124 1.93785 -0.00009 -0.00164 0.00225 0.00044 1.93829 A125 1.89731 0.00041 -0.00041 0.00033 -0.00020 1.89711 A126 1.90747 -0.00010 -0.00020 -0.00030 -0.00043 1.90704 A127 1.80244 -0.00037 0.00018 -0.00085 0.00013 1.80256 A128 1.97816 0.00012 -0.00032 0.00094 0.00047 1.97862 A129 1.93747 0.00004 0.00232 -0.00243 -0.00040 1.93707 A130 2.15089 -0.00049 0.00069 -0.00094 -0.00028 2.15060 A131 2.07226 0.00049 0.00025 -0.00024 -0.00002 2.07223 A132 2.05973 -0.00001 -0.00089 0.00125 0.00032 2.06005 A133 2.13546 -0.00015 0.00081 -0.00063 0.00018 2.13563 A134 2.12627 0.00046 -0.00202 0.00256 0.00054 2.12681 A135 2.02143 -0.00031 0.00125 -0.00195 -0.00071 2.02072 A136 2.07340 -0.00009 0.00039 -0.00047 -0.00008 2.07331 A137 2.13107 -0.00008 -0.00010 0.00015 0.00005 2.13111 A138 2.07872 0.00017 -0.00029 0.00031 0.00004 2.07876 A139 2.25784 0.00038 -0.00181 0.00188 0.00022 2.25806 A140 1.83225 -0.00006 0.00072 -0.00068 -0.00011 1.83214 A141 2.19307 -0.00032 0.00098 -0.00117 -0.00010 2.19297 A142 2.30798 -0.00034 0.00083 -0.00097 -0.00014 2.30783 A143 1.94489 0.00029 -0.00041 0.00044 0.00006 1.94495 A144 2.03029 0.00005 -0.00044 0.00055 0.00008 2.03038 A145 1.98533 -0.00010 -0.00051 0.00106 0.00038 1.98570 A146 2.11046 0.00061 0.00208 -0.00339 -0.00120 2.10926 A147 2.18731 -0.00049 -0.00160 0.00231 0.00081 2.18813 A148 2.24406 0.00002 -0.00078 0.00098 0.00018 2.24423 A149 2.01871 -0.00001 0.00060 -0.00083 -0.00022 2.01848 A150 2.02042 -0.00001 0.00017 -0.00014 0.00004 2.02046 D1 3.01128 0.00003 0.00461 -0.00333 0.00129 3.01256 D2 0.92971 0.00004 0.00445 -0.00334 0.00109 0.93080 D3 -1.16554 0.00002 0.00424 -0.00290 0.00135 -1.16419 D4 2.58178 -0.00641 -0.00240 0.00309 0.00053 2.58231 D5 0.68447 -0.00345 -0.00533 0.00547 0.00032 0.68479 D6 -1.53805 -0.00292 -0.00260 0.00286 0.00024 -1.53781 D7 -0.98714 0.00014 0.00130 -0.00076 0.00061 -0.98653 D8 0.86207 -0.00080 -0.00251 0.00371 0.00119 0.86325 D9 3.11191 -0.00144 -0.00175 0.00268 0.00087 3.11278 D10 -2.27262 0.00065 -0.04966 0.05231 0.00248 -2.27013 D11 2.18411 0.00132 -0.05101 0.05269 0.00173 2.18585 D12 -0.04887 0.00025 -0.05066 0.05286 0.00231 -0.04656 D13 -1.74634 -0.00255 0.01307 -0.01273 0.00003 -1.74631 D14 2.71175 -0.00146 0.01376 -0.01424 -0.00020 2.71155 D15 0.49915 -0.00367 0.01315 -0.01285 0.00033 0.49948 D16 2.60723 -0.00370 -0.00823 0.01324 0.00527 2.61250 D17 -1.86404 -0.00230 -0.00927 0.01495 0.00544 -1.85860 D18 0.37905 -0.00069 -0.00843 0.01345 0.00499 0.38404 D19 -1.67967 -0.00264 -0.00242 0.00553 0.00287 -1.67679 D20 2.79685 0.00334 -0.00202 0.00470 0.00289 2.79974 D21 0.53505 -0.00018 -0.00234 0.00515 0.00284 0.53789 D22 2.98078 0.00040 -0.00657 0.01359 0.00743 2.98821 D23 -1.45671 0.00050 -0.00523 0.01327 0.00761 -1.44909 D24 0.75819 0.00048 -0.00560 0.01271 0.00712 0.76530 D25 -1.60521 -0.00020 0.00821 -0.00739 0.00043 -1.60478 D26 2.83500 0.00001 0.00565 -0.00519 0.00082 2.83582 D27 0.61367 -0.00009 0.00528 -0.00391 0.00139 0.61506 D28 2.74147 0.00031 -0.00944 0.01065 0.00164 2.74311 D29 -1.70194 0.00002 -0.00779 0.00958 0.00141 -1.70054 D30 0.52481 0.00012 -0.00725 0.00846 0.00116 0.52597 D31 -3.12952 0.00136 0.00776 -0.00898 -0.00124 -3.13076 D32 1.04842 0.00002 0.00750 -0.00831 -0.00078 1.04763 D33 -1.02075 0.00074 0.00752 -0.00843 -0.00092 -1.02168 D34 -2.94811 -0.00096 0.00328 -0.00988 -0.00654 -2.95465 D35 -0.82685 -0.00194 0.00369 -0.01066 -0.00701 -0.83387 D36 1.27417 0.00003 0.00602 -0.01319 -0.00718 1.26699 D37 -1.48332 -0.00019 -0.00684 0.00864 0.00202 -1.48129 D38 2.82858 0.00007 -0.00629 0.00827 0.00175 2.83033 D39 0.71146 -0.00017 -0.00861 0.01122 0.00263 0.71409 D40 -1.84771 0.00046 -0.03263 0.02499 -0.00766 -1.85537 D41 0.34270 -0.00043 -0.02980 0.02244 -0.00737 0.33533 D42 2.37568 0.00026 -0.03392 0.02560 -0.00829 2.36740 D43 1.26811 0.00137 0.01072 -0.00351 0.00705 1.27516 D44 -2.99971 0.00184 0.01162 -0.00501 0.00667 -2.99303 D45 -0.88781 0.00118 0.01072 -0.00336 0.00744 -0.88037 D46 -2.78966 -0.00172 0.00238 -0.00429 -0.00198 -2.79163 D47 -0.64806 -0.00001 0.00281 -0.00399 -0.00137 -0.64943 D48 1.40887 0.00014 0.00340 -0.00473 -0.00136 1.40751 D49 2.40966 0.00176 0.00179 0.00040 0.00219 2.41184 D50 0.28488 0.00015 -0.00163 0.00363 0.00212 0.28700 D51 -1.78157 0.00019 -0.00027 0.00229 0.00200 -1.77957 D52 -1.89333 0.00020 -0.02085 0.02310 0.00222 -1.89112 D53 2.25108 0.00021 -0.02107 0.02355 0.00253 2.25361 D54 0.23537 0.00027 -0.02070 0.02307 0.00234 0.23771 D55 1.20944 0.00017 -0.01923 0.02179 0.00254 1.21197 D56 -0.92934 0.00019 -0.01945 0.02225 0.00285 -0.92649 D57 -2.94504 0.00025 -0.01908 0.02176 0.00266 -2.94238 D58 -0.01797 -0.00023 -0.00087 0.00436 0.00341 -0.01456 D59 -3.13234 0.00000 0.00140 0.00126 0.00273 -3.12961 D60 -3.12073 -0.00020 -0.00247 0.00563 0.00308 -3.11765 D61 0.04808 0.00003 -0.00021 0.00252 0.00240 0.05049 D62 1.42315 -0.00005 0.01309 -0.00894 0.00418 1.42733 D63 -2.72468 -0.00001 0.01251 -0.00821 0.00425 -2.72043 D64 -0.68569 -0.00005 0.01195 -0.00768 0.00430 -0.68140 D65 -1.50348 -0.00002 0.00997 -0.00881 0.00119 -1.50229 D66 0.63187 0.00002 0.00939 -0.00808 0.00126 0.63313 D67 2.67086 -0.00002 0.00883 -0.00755 0.00131 2.67217 D68 0.05909 -0.00025 -0.00873 0.00614 -0.00251 0.05658 D69 -3.08935 -0.00002 -0.00494 0.00247 -0.00241 -3.09176 D70 2.98348 -0.00027 -0.00570 0.00632 0.00057 2.98405 D71 -0.16495 -0.00004 -0.00191 0.00266 0.00067 -0.16429 D72 0.03055 -0.00001 -0.00540 0.00619 0.00079 0.03135 D73 -3.11253 0.00011 -0.00571 0.00641 0.00070 -3.11183 D74 3.11530 -0.00015 0.00523 -0.00606 -0.00083 3.11446 D75 -0.02779 -0.00003 0.00491 -0.00584 -0.00092 -0.02871 D76 2.39059 0.00182 -0.03559 0.02920 -0.00636 2.38423 D77 0.38155 0.00164 -0.03691 0.03065 -0.00624 0.37531 D78 -1.78241 0.00046 -0.03611 0.02917 -0.00685 -1.78926 D79 -0.83017 0.00172 -0.01055 0.00231 -0.00830 -0.83847 D80 -2.83921 0.00154 -0.01187 0.00376 -0.00818 -2.84738 D81 1.28002 0.00036 -0.01107 0.00229 -0.00879 1.27123 D82 -0.04364 0.00068 0.02021 -0.02280 -0.00253 -0.04617 D83 3.09152 0.00014 0.01599 -0.01855 -0.00263 3.08889 D84 -3.11783 0.00083 -0.00110 0.00017 -0.00084 -3.11868 D85 0.01733 0.00029 -0.00532 0.00443 -0.00095 0.01638 D86 -3.09532 -0.00050 -0.01458 0.01750 0.00286 -3.09246 D87 0.03271 0.00049 -0.01355 0.01568 0.00207 0.03478 D88 -0.01759 -0.00048 0.00545 -0.00411 0.00135 -0.01624 D89 3.11044 0.00052 0.00648 -0.00593 0.00056 3.11101 D90 3.13581 -0.00033 -0.00379 0.00480 0.00106 3.13687 D91 0.00246 -0.00023 -0.00082 0.00124 0.00046 0.00292 D92 0.00938 0.00044 -0.00289 0.00180 -0.00111 0.00827 D93 -3.11796 -0.00062 -0.00400 0.00376 -0.00026 -3.11822 D94 -3.14129 0.00027 -0.00061 0.00024 -0.00035 3.14155 D95 0.00175 0.00015 -0.00031 0.00003 -0.00027 0.00149 D96 -0.00580 -0.00022 0.00316 -0.00264 0.00052 -0.00529 D97 3.13515 -0.00027 -0.00274 0.00157 -0.00118 3.13398 D98 -3.14062 -0.00023 -0.00513 0.00543 0.00030 -3.14031 D99 0.00862 0.00041 0.00010 0.00036 0.00043 0.00905 D100 0.00076 -0.00005 -0.00294 0.00239 -0.00057 0.00019 D101 -3.14020 -0.00001 0.00296 -0.00182 0.00112 -3.13908 D102 -1.00082 0.00047 0.00344 -0.00269 0.00071 -1.00011 D103 -3.11081 0.00050 0.00372 -0.00258 0.00112 -3.10969 D104 1.05961 0.00020 0.00531 -0.00376 0.00158 1.06119 D105 1.06914 0.00053 0.00544 -0.00434 0.00105 1.07020 D106 -1.04085 0.00055 0.00571 -0.00423 0.00146 -1.03939 D107 3.12957 0.00025 0.00730 -0.00541 0.00192 3.13149 D108 -3.05659 0.00041 0.00377 -0.00305 0.00071 -3.05587 D109 1.11661 0.00044 0.00405 -0.00294 0.00112 1.11773 D110 -0.99617 0.00014 0.00564 -0.00412 0.00159 -0.99458 D111 -3.10734 -0.00138 -0.00440 -0.00001 -0.00439 -3.11173 D112 -1.02860 -0.00061 -0.00518 0.00063 -0.00454 -1.03315 D113 1.08896 -0.00116 -0.00500 0.00108 -0.00390 1.08506 D114 1.08934 -0.00017 -0.00723 0.00380 -0.00347 1.08586 D115 -3.11511 0.00060 -0.00801 0.00444 -0.00363 -3.11874 D116 -0.99755 0.00004 -0.00784 0.00489 -0.00298 -1.00053 D117 -1.03258 0.00003 -0.00428 0.00180 -0.00244 -1.03503 D118 1.04616 0.00080 -0.00506 0.00244 -0.00260 1.04356 D119 -3.11947 0.00024 -0.00488 0.00289 -0.00195 -3.12142 D120 -0.96269 0.00092 0.01073 -0.01169 -0.00097 -0.96366 D121 -3.05081 0.00076 0.01035 -0.01174 -0.00137 -3.05219 D122 1.13859 0.00071 0.01045 -0.01138 -0.00094 1.13765 D123 1.05431 -0.00024 0.01486 -0.01552 -0.00066 1.05366 D124 -1.03381 -0.00041 0.01449 -0.01556 -0.00106 -1.03487 D125 -3.12759 -0.00046 0.01459 -0.01520 -0.00063 -3.12822 D126 -3.12193 -0.00025 0.01184 -0.01384 -0.00200 -3.12393 D127 1.07314 -0.00042 0.01147 -0.01388 -0.00241 1.07073 D128 -1.02065 -0.00047 0.01156 -0.01352 -0.00197 -1.02262 D129 0.91850 0.00009 0.00011 -0.00728 -0.00715 0.91135 D130 2.99536 -0.00011 0.00138 -0.00905 -0.00766 2.98771 D131 -1.20330 -0.00021 0.00050 -0.00906 -0.00854 -1.21184 D132 -1.08949 0.00039 -0.00223 -0.00605 -0.00829 -1.09778 D133 0.98738 0.00019 -0.00096 -0.00782 -0.00880 0.97858 D134 3.07190 0.00009 -0.00184 -0.00783 -0.00969 3.06222 D135 3.08117 -0.00029 0.00006 -0.00799 -0.00792 3.07325 D136 -1.12515 -0.00049 0.00133 -0.00976 -0.00843 -1.13358 D137 0.95938 -0.00060 0.00046 -0.00977 -0.00932 0.95006 D138 -0.39355 0.00028 0.01472 -0.00708 0.00750 -0.38605 D139 2.72208 0.00004 0.01230 -0.00413 0.00814 2.73022 D140 1.76245 -0.00050 0.01552 -0.00809 0.00726 1.76971 D141 -1.40511 -0.00074 0.01311 -0.00515 0.00791 -1.39720 D142 -2.41667 -0.00006 0.01548 -0.00820 0.00741 -2.40926 D143 0.69895 -0.00030 0.01307 -0.00526 0.00806 0.70701 D144 3.08280 0.00001 -0.00675 0.00580 -0.00096 3.08183 D145 0.97201 0.00004 -0.00500 0.00376 -0.00125 0.97076 D146 -1.11054 -0.00005 -0.00699 0.00580 -0.00119 -1.11173 D147 -1.11056 0.00001 -0.00684 0.00593 -0.00091 -1.11147 D148 3.06184 0.00003 -0.00509 0.00390 -0.00119 3.06064 D149 0.97928 -0.00005 -0.00708 0.00593 -0.00114 0.97814 D150 0.98436 0.00002 -0.00556 0.00452 -0.00105 0.98331 D151 -1.12643 0.00005 -0.00381 0.00248 -0.00133 -1.12776 D152 3.07421 -0.00004 -0.00580 0.00452 -0.00128 3.07293 D153 -3.10954 0.00006 -0.00086 -0.00193 -0.00279 -3.11233 D154 -1.02381 -0.00008 0.00109 -0.00428 -0.00321 -1.02703 D155 1.03036 -0.00003 -0.00125 -0.00157 -0.00279 1.02757 D156 -0.98271 0.00007 -0.00190 -0.00111 -0.00300 -0.98572 D157 1.10301 -0.00007 0.00006 -0.00346 -0.00343 1.09958 D158 -3.12600 -0.00002 -0.00229 -0.00074 -0.00301 -3.12900 D159 1.10763 0.00008 0.00179 -0.00528 -0.00349 1.10414 D160 -3.08983 -0.00006 0.00374 -0.00763 -0.00392 -3.09375 D161 -1.03565 -0.00001 0.00139 -0.00491 -0.00350 -1.03915 D162 1.05077 -0.00207 0.00305 -0.00681 -0.00401 1.04676 D163 3.11663 -0.00145 0.00457 -0.00897 -0.00419 3.11244 D164 -1.04424 -0.00080 0.00352 -0.00702 -0.00349 -1.04774 D165 -1.04663 -0.00044 0.00338 -0.00663 -0.00349 -1.05013 D166 1.01922 0.00018 0.00490 -0.00880 -0.00367 1.01555 D167 3.14154 0.00083 0.00385 -0.00684 -0.00297 3.13856 D168 3.12006 -0.00159 0.00049 -0.00381 -0.00355 3.11652 D169 -1.09727 -0.00097 0.00201 -0.00597 -0.00372 -1.10099 D170 1.02505 -0.00033 0.00096 -0.00401 -0.00303 1.02202 D171 2.32298 -0.00031 0.06802 -0.07858 -0.01059 2.31239 D172 -0.81180 -0.00053 0.06428 -0.07492 -0.01069 -0.82249 D173 0.19350 -0.00031 0.06463 -0.07454 -0.00993 0.18357 D174 -2.94129 -0.00053 0.06089 -0.07088 -0.01002 -2.95131 D175 -1.81399 -0.00041 0.07099 -0.08205 -0.01099 -1.82498 D176 1.33441 -0.00064 0.06725 -0.07839 -0.01109 1.32333 D177 2.86657 0.00061 -0.00219 0.00170 -0.00038 2.86619 D178 0.73636 -0.00013 -0.00261 0.00242 -0.00006 0.73631 D179 -1.20410 0.00024 -0.00298 0.00228 -0.00062 -1.20472 D180 -1.36819 0.00064 -0.00107 0.00043 -0.00062 -1.36882 D181 2.78479 -0.00009 -0.00149 0.00115 -0.00030 2.78449 D182 0.84433 0.00027 -0.00186 0.00101 -0.00087 0.84346 D183 0.78971 0.00102 -0.00259 0.00235 -0.00023 0.78948 D184 -1.34049 0.00028 -0.00301 0.00307 0.00009 -1.34040 D185 3.00223 0.00065 -0.00338 0.00293 -0.00048 3.00176 D186 -1.83716 -0.00011 0.00098 -0.00298 -0.00205 -1.83921 D187 0.19342 0.00013 0.00003 -0.00204 -0.00201 0.19141 D188 2.29124 0.00000 0.00279 -0.00502 -0.00218 2.28906 D189 2.34168 0.00022 -0.00135 -0.00019 -0.00157 2.34012 D190 -1.91093 0.00046 -0.00230 0.00075 -0.00153 -1.91245 D191 0.18689 0.00033 0.00046 -0.00223 -0.00169 0.18520 D192 0.22555 -0.00014 0.00044 -0.00277 -0.00228 0.22327 D193 2.25613 0.00009 -0.00051 -0.00182 -0.00224 2.25389 D194 -1.92924 -0.00003 0.00225 -0.00481 -0.00240 -1.93165 D195 -0.67170 -0.00060 -0.00231 0.00470 0.00241 -0.66929 D196 -2.73083 -0.00050 -0.00051 0.00240 0.00193 -2.72890 D197 1.42693 -0.00045 -0.00151 0.00305 0.00151 1.42844 D198 1.51204 -0.00001 -0.00024 0.00186 0.00165 1.51369 D199 -0.54708 0.00009 0.00155 -0.00044 0.00117 -0.54592 D200 -2.67251 0.00014 0.00056 0.00020 0.00074 -2.67177 D201 -2.84018 0.00023 -0.00050 0.00230 0.00184 -2.83834 D202 1.38388 0.00033 0.00129 -0.00000 0.00136 1.38523 D203 -0.74155 0.00039 0.00030 0.00064 0.00094 -0.74062 D204 0.01626 0.00014 0.00130 -0.00168 -0.00037 0.01589 D205 -3.13390 0.00004 -0.00178 0.00202 0.00025 -3.13365 D206 -3.12682 0.00026 0.00099 -0.00146 -0.00046 -3.12729 D207 0.00620 0.00016 -0.00210 0.00224 0.00016 0.00636 D208 -0.01284 -0.00005 0.00399 -0.00366 0.00033 -0.01251 D209 3.13557 0.00004 0.00645 -0.00660 -0.00016 3.13540 D210 3.12263 -0.00056 -0.00026 0.00040 0.00023 3.12287 D211 -0.01214 -0.00048 0.00219 -0.00253 -0.00026 -0.01241 Item Value Threshold Converged? Maximum Force 0.008337 0.002500 NO RMS Force 0.001122 0.001667 YES Maximum Displacement 0.087104 0.010000 NO RMS Displacement 0.018287 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H36N7O16P3S)] Deg. of freedom 246 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 12.636184 1.690168 1.230104 2 15 0 -0.817400 -2.564991 -3.170812 3 15 0 -2.887798 -3.569232 -1.332338 4 15 0 -5.803893 -0.812083 3.865947 5 8 0 -1.363946 -3.401939 -1.874097 6 8 0 0.617830 -2.115771 -2.641268 7 8 0 -2.897202 -2.500534 -0.142583 8 8 0 -5.169269 0.338053 2.941777 9 8 0 -1.733871 -1.234018 -3.130214 10 8 0 -2.778596 -4.962684 -0.529509 11 8 0 -5.469379 -0.274133 5.346588 12 8 0 -7.382426 -0.519474 3.738374 13 8 0 1.548376 0.878533 0.126602 14 8 0 -5.618693 2.479664 1.396032 15 8 0 -2.928036 0.238509 0.531797 16 8 0 -0.792818 -3.292799 -4.447457 17 8 0 -3.956941 -3.484255 -2.345430 18 8 0 -5.379329 -2.198964 3.560469 19 8 0 4.087662 1.319303 0.404869 20 8 0 9.262313 -1.744037 1.229413 21 7 0 4.564851 -0.775621 1.159878 22 7 0 8.738263 0.454721 1.477978 23 7 0 -1.742619 5.815221 -3.129398 24 7 0 -2.768664 2.457104 -0.125083 25 7 0 -1.120306 3.408216 -1.345883 26 7 0 -3.920011 5.642086 -2.339704 27 7 0 -4.620956 3.952892 -0.767690 28 6 0 2.270994 -1.070636 -1.192844 29 6 0 2.337484 -0.294279 0.165416 30 6 0 10.991613 1.087797 0.642760 31 6 0 0.772968 -1.355641 -1.412218 32 6 0 10.085909 0.856551 1.858952 33 6 0 5.917598 -0.466159 1.607242 34 6 0 -4.138926 -1.835299 0.184340 35 6 0 6.995333 -1.101336 0.712212 36 6 0 2.814268 -0.212913 -2.349547 37 6 0 3.033187 -2.406843 -1.102328 38 6 0 -3.361353 1.553002 0.848193 39 6 0 -3.834573 -0.699038 1.143438 40 6 0 -4.901350 1.448013 0.805382 41 6 0 -5.107082 0.102065 1.519878 42 6 0 3.755086 0.146384 0.583700 43 6 0 8.436920 -0.843056 1.158030 44 6 0 -2.650611 5.188678 -2.350338 45 6 0 -3.349080 3.514974 -0.799525 46 6 0 -2.312581 4.076439 -1.551241 47 6 0 -1.430012 2.462602 -0.492777 48 6 0 -4.809494 5.012790 -1.564001 49 1 0 13.253469 1.640859 0.031016 50 1 0 -2.124413 -1.073449 -4.005358 51 1 0 -3.067994 -5.699917 -1.093432 52 1 0 -4.622127 -0.632567 5.658736 53 1 0 -7.894591 -1.320247 3.940068 54 1 0 2.194894 1.611586 0.065872 55 1 0 -5.524155 3.244736 0.783700 56 1 0 4.228928 -1.723860 1.253572 57 1 0 8.066007 1.180522 1.272257 58 1 0 -2.024380 6.622434 -3.663867 59 1 0 -0.782192 5.509203 -3.136263 60 1 0 1.928095 -0.951059 0.948480 61 1 0 11.113657 0.145041 0.104941 62 1 0 10.546630 1.830786 -0.026412 63 1 0 0.363369 -1.946448 -0.585500 64 1 0 0.209232 -0.425875 -1.500771 65 1 0 10.012429 1.767057 2.463268 66 1 0 10.505294 0.063877 2.483007 67 1 0 6.037165 -0.806678 2.642441 68 1 0 5.983144 0.623762 1.604712 69 1 0 -4.602812 -1.467920 -0.735110 70 1 0 -4.807723 -2.543235 0.684223 71 1 0 6.880141 -2.188923 0.691775 72 1 0 6.869754 -0.740527 -0.317369 73 1 0 2.705705 -3.003148 -0.239416 74 1 0 2.286782 0.744701 -2.405300 75 1 0 2.676132 -0.735210 -3.300332 76 1 0 3.882314 -0.005858 -2.226361 77 1 0 2.847817 -3.004389 -1.998367 78 1 0 4.114268 -2.252236 -1.026215 79 1 0 -3.037579 1.849491 1.856752 80 1 0 -3.375598 -1.108641 2.048821 81 1 0 -5.170225 1.294515 -0.252707 82 1 0 -6.034138 -0.377407 1.192749 83 1 0 -0.738108 1.743017 -0.077732 84 1 0 -5.818873 5.417390 -1.581427 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0586467 0.0200643 0.0189545 808 basis functions, 1584 primitive gaussians, 808 cartesian basis functions 200 alpha electrons 200 beta electrons nuclear repulsion energy 7484.8328634035 Hartrees. NAtoms= 84 NActive= 84 NUniq= 84 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) (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) (A) (A) (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= 9.98D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -3831.27515118 A.U. after 10 cycles Convg = 0.7325D-08 -V/T = 2.0071 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.008502939 RMS 0.001121902 Step number 25 out of a maximum of 457 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.70D+00 RLast= 5.90D-02 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00177 0.00231 0.00235 0.00248 0.00256 Eigenvalues --- 0.00314 0.00350 0.00435 0.00503 0.00694 Eigenvalues --- 0.00761 0.01055 0.01217 0.01592 0.01793 Eigenvalues --- 0.01854 0.01883 0.01887 0.02101 0.02165 Eigenvalues --- 0.02168 0.02198 0.02223 0.02243 0.02325 Eigenvalues --- 0.02336 0.02381 0.02387 0.02438 0.02470 Eigenvalues --- 0.02598 0.02726 0.02752 0.02873 0.02884 Eigenvalues --- 0.02910 0.02992 0.03103 0.03298 0.03747 Eigenvalues --- 0.03831 0.04071 0.04400 0.04421 0.04463 Eigenvalues --- 0.04584 0.04822 0.04979 0.05034 0.05054 Eigenvalues --- 0.05109 0.05186 0.05248 0.05340 0.05366 Eigenvalues --- 0.05378 0.05390 0.05430 0.05453 0.05477 Eigenvalues --- 0.05484 0.05496 0.05514 0.05547 0.05554 Eigenvalues --- 0.05584 0.05637 0.05705 0.05757 0.05767 Eigenvalues --- 0.05844 0.06056 0.06336 0.06433 0.06488 Eigenvalues --- 0.06811 0.07346 0.07657 0.08916 0.09070 Eigenvalues --- 0.09796 0.09927 0.10003 0.10253 0.10700 Eigenvalues --- 0.10896 0.11674 0.11882 0.12956 0.12998 Eigenvalues --- 0.13166 0.13381 0.13540 0.13944 0.14032 Eigenvalues --- 0.14128 0.14185 0.14200 0.14284 0.14893 Eigenvalues --- 0.15183 0.15431 0.15613 0.15721 0.15795 Eigenvalues --- 0.15921 0.15982 0.15997 0.16000 0.16000 Eigenvalues --- 0.16001 0.16002 0.16005 0.16006 0.16016 Eigenvalues --- 0.16029 0.16038 0.16142 0.16206 0.16294 Eigenvalues --- 0.16537 0.16652 0.16927 0.17250 0.17767 Eigenvalues --- 0.18197 0.18913 0.20163 0.20442 0.20694 Eigenvalues --- 0.21242 0.21586 0.21645 0.21739 0.21792 Eigenvalues --- 0.21959 0.21977 0.22012 0.22061 0.22101 Eigenvalues --- 0.22117 0.22288 0.23202 0.23489 0.23835 Eigenvalues --- 0.23994 0.24192 0.24733 0.24887 0.24931 Eigenvalues --- 0.24996 0.25004 0.25032 0.25054 0.25186 Eigenvalues --- 0.25248 0.25476 0.25958 0.26136 0.26169 Eigenvalues --- 0.26501 0.26699 0.27088 0.27110 0.27578 Eigenvalues --- 0.28035 0.28233 0.29648 0.33618 0.33862 Eigenvalues --- 0.33945 0.34032 0.34108 0.34147 0.34196 Eigenvalues --- 0.34207 0.34267 0.34292 0.34298 0.34337 Eigenvalues --- 0.34432 0.34459 0.34487 0.34522 0.34565 Eigenvalues --- 0.34574 0.34629 0.34675 0.34731 0.35093 Eigenvalues --- 0.35346 0.36033 0.36541 0.37087 0.38603 Eigenvalues --- 0.39211 0.39706 0.40042 0.41201 0.42059 Eigenvalues --- 0.43122 0.43536 0.44107 0.44433 0.46932 Eigenvalues --- 0.47940 0.49369 0.50092 0.50475 0.50871 Eigenvalues --- 0.51268 0.51608 0.51840 0.52894 0.53399 Eigenvalues --- 0.54681 0.55488 0.56310 0.57414 0.58963 Eigenvalues --- 0.61088 0.61133 0.61877 0.64034 0.64599 Eigenvalues --- 0.65478 0.69584 0.70684 0.76563 0.76794 Eigenvalues --- 0.77047 0.79576 0.89422 0.93240 0.93590 Eigenvalues --- 0.94208 0.95443 0.97660 0.98746 0.99196 Eigenvalues --- 0.99568 1.00504 1.00904 1.01179 1.02227 Eigenvalues --- 2.207301000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 DIIS coeff's: 3.15150 -2.69485 0.54849 0.11801 -0.08231 DIIS coeff's: -0.07216 -0.00827 0.02688 -0.04759 0.00179 DIIS coeff's: 0.11068 -0.27379 0.48080 -0.54598 0.35779 DIIS coeff's: -0.28162 0.22395 -0.10966 0.11081 0.03698 DIIS coeff's: -0.00967 -0.00165 -0.14795 0.10782 Cosine: 0.448 > 0.000 Length: 1.893 GDIIS step was calculated using 24 of the last 24 vectors. Iteration 1 RMS(Cart)= 0.13501534 RMS(Int)= 0.00329344 Iteration 2 RMS(Cart)= 0.00670707 RMS(Int)= 0.00010275 Iteration 3 RMS(Cart)= 0.00003548 RMS(Int)= 0.00010223 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010223 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.49085 -0.00007 -0.00006 -0.00018 -0.00024 3.49061 R2 2.55028 -0.00002 0.00002 0.00008 0.00009 2.55037 R3 3.09400 0.00010 0.00029 0.00222 0.00251 3.09651 R4 3.01297 -0.00193 0.00060 0.00116 0.00176 3.01473 R5 3.05473 -0.00072 0.00089 0.00139 0.00228 3.05701 R6 2.77740 0.00032 -0.00047 0.00016 -0.00031 2.77709 R7 3.07254 -0.00061 -0.00057 0.00010 -0.00047 3.07207 R8 3.02222 -0.00122 0.00098 -0.00055 0.00043 3.02265 R9 3.04602 -0.00071 0.00103 0.00045 0.00148 3.04750 R10 2.78800 0.00027 -0.00042 0.00014 -0.00027 2.78772 R11 3.03514 -0.00062 0.00035 -0.00036 -0.00001 3.03513 R12 3.04333 -0.00098 0.00093 0.00002 0.00096 3.04429 R13 3.04338 -0.00058 0.00135 0.00095 0.00230 3.04568 R14 2.80101 -0.00003 -0.00078 0.00034 -0.00045 2.80056 R15 2.74657 -0.00012 0.00087 0.00166 0.00253 2.74910 R16 2.73279 -0.00144 0.00047 0.00037 0.00084 2.73363 R17 2.72629 -0.00021 -0.00016 0.00201 0.00185 2.72814 R18 1.83623 0.00015 0.00031 -0.00026 0.00005 1.83628 R19 1.83729 0.00024 0.00040 -0.00052 -0.00012 1.83717 R20 1.83580 0.00014 0.00047 -0.00052 -0.00005 1.83575 R21 1.83628 0.00017 0.00045 -0.00048 -0.00003 1.83625 R22 2.67227 0.00067 -0.00118 -0.00116 -0.00234 2.66993 R23 1.85062 0.00093 0.00036 0.00029 0.00065 1.85127 R24 2.62376 -0.00121 -0.00106 -0.00134 -0.00240 2.62136 R25 1.86042 -0.00009 0.00083 -0.00156 -0.00072 1.85969 R26 2.68298 -0.00133 -0.00086 0.00013 -0.00082 2.68217 R27 2.72206 -0.00096 -0.00087 0.00066 -0.00014 2.72192 R28 2.32853 0.00051 0.00031 -0.00034 -0.00002 2.32850 R29 2.31299 -0.00005 0.00001 0.00000 0.00001 2.31300 R30 2.75526 0.00016 -0.00040 -0.00032 -0.00072 2.75454 R31 2.56181 0.00015 -0.00047 -0.00018 -0.00065 2.56116 R32 1.90926 0.00028 0.00020 -0.00040 -0.00020 1.90905 R33 2.75327 -0.00010 -0.00058 -0.00028 -0.00086 2.75242 R34 2.58927 -0.00002 -0.00038 0.00010 -0.00028 2.58899 R35 1.90950 0.00008 0.00015 -0.00003 0.00011 1.90961 R36 2.55214 -0.00008 0.00000 0.00010 0.00010 2.55224 R37 1.90538 0.00008 0.00027 -0.00027 0.00001 1.90539 R38 1.90489 0.00005 0.00029 -0.00021 0.00008 1.90497 R39 2.74885 0.00046 0.00020 0.00002 0.00023 2.74908 R40 2.61223 0.00061 -0.00064 0.00111 0.00050 2.61273 R41 2.62340 0.00135 0.00019 0.00052 0.00074 2.62414 R42 2.61180 0.00018 -0.00030 -0.00014 -0.00047 2.61133 R43 2.47683 -0.00012 -0.00016 -0.00044 -0.00062 2.47622 R44 2.54733 0.00006 0.00058 -0.00038 0.00020 2.54752 R45 2.52751 -0.00042 -0.00029 0.00004 -0.00027 2.52725 R46 2.54269 0.00036 0.00030 0.00072 0.00102 2.54371 R47 2.53043 0.00012 0.00046 -0.00016 0.00028 2.53071 R48 2.95911 0.00052 0.00176 0.00131 0.00307 2.96218 R49 2.91130 -0.00138 0.00007 -0.00040 -0.00033 2.91097 R50 2.90846 -0.00074 -0.00112 0.00129 0.00017 2.90863 R51 2.91201 -0.00070 -0.00153 0.00139 -0.00014 2.91187 R52 2.91456 0.00088 -0.00031 0.00120 0.00088 2.91544 R53 2.08054 -0.00007 0.00090 -0.00117 -0.00027 2.08028 R54 2.89868 -0.00002 -0.00038 0.00057 0.00019 2.89887 R55 2.06399 0.00006 0.00012 0.00002 0.00014 2.06412 R56 2.06822 0.00000 -0.00005 0.00013 0.00008 2.06830 R57 2.07034 0.00012 -0.00027 0.00009 -0.00017 2.07016 R58 2.06154 0.00018 -0.00064 0.00063 -0.00002 2.06152 R59 2.06976 -0.00008 -0.00004 0.00006 0.00002 2.06978 R60 2.06461 0.00001 -0.00004 0.00015 0.00011 2.06473 R61 2.90677 0.00027 -0.00010 0.00207 0.00196 2.90873 R62 2.07172 -0.00014 -0.00002 -0.00039 -0.00041 2.07131 R63 2.06338 -0.00017 -0.00005 -0.00049 -0.00053 2.06285 R64 2.86815 -0.00064 -0.00138 0.00184 0.00045 2.86860 R65 2.06625 0.00012 -0.00031 0.00033 0.00003 2.06627 R66 2.06866 0.00019 0.00016 -0.00066 -0.00050 2.06816 R67 2.89297 0.00012 -0.00023 -0.00085 -0.00108 2.89189 R68 2.06710 -0.00011 -0.00027 -0.00044 -0.00071 2.06639 R69 2.07525 0.00013 0.00013 0.00012 0.00025 2.07550 R70 2.06869 -0.00016 -0.00012 -0.00005 -0.00018 2.06851 R71 2.06652 0.00001 -0.00024 -0.00001 -0.00025 2.06627 R72 2.06903 0.00041 0.00053 -0.00000 0.00053 2.06956 R73 2.07650 0.00034 0.00003 0.00026 0.00029 2.07679 R74 2.06518 0.00011 0.00040 -0.00037 0.00003 2.06520 R75 2.06874 -0.00036 0.00008 -0.00045 -0.00037 2.06837 R76 2.91805 0.00090 0.00252 -0.00214 0.00019 2.91824 R77 2.07864 -0.00009 0.00037 0.00023 0.00061 2.07924 R78 2.92923 -0.00046 0.00082 -0.00136 -0.00036 2.92886 R79 2.06850 0.00010 -0.00002 -0.00002 -0.00005 2.06845 R80 2.90576 0.00032 0.00204 0.00144 0.00351 2.90927 R81 2.08334 -0.00023 0.00042 -0.00063 -0.00021 2.08313 R82 2.06693 0.00002 -0.00002 0.00023 0.00021 2.06714 R83 2.66572 0.00002 0.00010 -0.00038 -0.00027 2.66545 R84 2.64200 -0.00030 -0.00047 0.00074 0.00029 2.64229 R85 2.04300 0.00140 0.00046 -0.00143 -0.00097 2.04203 R86 2.05525 0.00003 0.00007 0.00014 0.00021 2.05546 A1 1.68383 -0.00009 0.00009 0.00032 0.00041 1.68424 A2 1.75328 0.00001 0.00101 -0.00253 -0.00134 1.75193 A3 1.78416 -0.00033 -0.00067 0.00664 0.00604 1.79020 A4 2.02683 0.00012 0.00123 -0.00312 -0.00194 2.02489 A5 1.84422 -0.00277 -0.00132 -0.00350 -0.00459 1.83963 A6 1.99650 0.00278 0.00030 0.00291 0.00329 1.99979 A7 2.02531 -0.00025 -0.00105 -0.00047 -0.00147 2.02384 A8 1.75649 -0.00656 -0.00298 -0.00148 -0.00423 1.75227 A9 1.76339 0.00299 0.00102 0.00270 0.00399 1.76739 A10 2.03136 0.00028 0.00011 -0.00040 -0.00036 2.03100 A11 1.77987 -0.00009 -0.00087 0.00218 0.00161 1.78147 A12 2.05793 0.00285 0.00132 -0.00043 0.00084 2.05877 A13 2.02740 -0.00011 0.00038 -0.00191 -0.00155 2.02585 A14 1.78007 -0.00027 -0.00023 -0.00031 -0.00011 1.77996 A15 1.78401 -0.00016 -0.00078 -0.00219 -0.00257 1.78144 A16 2.02446 0.00021 0.00094 0.00329 0.00413 2.02859 A17 1.78824 0.00018 0.00065 0.00119 0.00231 1.79054 A18 2.02921 -0.00001 -0.00051 -0.00121 -0.00176 2.02745 A19 2.02020 0.00001 -0.00100 -0.00099 -0.00205 2.01815 A20 2.25151 -0.00437 -0.00145 -0.00703 -0.00848 2.24303 A21 2.12268 -0.00704 -0.00617 0.00136 -0.00482 2.11787 A22 2.07216 0.00850 0.00242 -0.00533 -0.00290 2.06925 A23 2.05670 -0.00006 -0.00440 0.00302 -0.00138 2.05532 A24 1.91911 -0.00043 -0.00280 -0.00189 -0.00469 1.91441 A25 1.92459 -0.00010 -0.00130 0.00035 -0.00095 1.92365 A26 1.93192 0.00010 -0.00041 -0.00012 -0.00053 1.93139 A27 1.92884 -0.00010 -0.00074 -0.00011 -0.00085 1.92800 A28 1.82774 0.00047 -0.00019 0.00083 0.00064 1.82837 A29 1.83716 -0.00434 0.00368 -0.00580 -0.00212 1.83504 A30 1.89220 0.00060 -0.00173 -0.00114 -0.00237 1.88984 A31 2.14153 -0.00008 -0.00158 0.00013 -0.00147 2.14006 A32 2.07057 0.00001 0.00070 0.00082 0.00152 2.07209 A33 2.07046 0.00007 0.00097 -0.00101 -0.00005 2.07041 A34 2.12435 -0.00029 -0.00159 0.00198 0.00091 2.12526 A35 2.06066 0.00016 0.00064 0.00049 0.00165 2.06232 A36 2.07884 0.00012 0.00024 -0.00219 -0.00144 2.07740 A37 2.08209 -0.00003 -0.00004 -0.00012 -0.00021 2.08188 A38 2.09863 -0.00001 -0.00016 -0.00035 -0.00055 2.09808 A39 2.10097 0.00003 -0.00002 -0.00032 -0.00039 2.10058 A40 2.25366 0.00107 -0.00175 -0.00002 -0.00195 2.25171 A41 2.18044 -0.00089 0.00146 -0.00127 -0.00005 2.18039 A42 1.84692 -0.00019 -0.00006 -0.00003 -0.00017 1.84674 A43 1.81490 0.00022 0.00063 -0.00015 0.00047 1.81537 A44 2.06301 -0.00005 0.00030 -0.00058 -0.00029 2.06272 A45 1.95696 0.00004 0.00008 0.00033 0.00041 1.95737 A46 1.83022 -0.00098 0.00292 -0.00398 -0.00109 1.82913 A47 1.93972 -0.00079 -0.00009 -0.00323 -0.00341 1.93631 A48 1.93688 0.00152 0.00049 0.00289 0.00332 1.94019 A49 1.91698 0.00082 0.00146 0.00080 0.00232 1.91930 A50 1.90594 -0.00006 -0.00082 0.00174 0.00100 1.90693 A51 1.93135 -0.00050 -0.00360 0.00160 -0.00196 1.92939 A52 1.94302 -0.00068 0.00261 -0.00193 0.00056 1.94359 A53 1.85812 0.00108 -0.00212 0.00385 0.00186 1.85998 A54 1.88260 -0.00026 0.00144 -0.00180 -0.00032 1.88228 A55 1.99976 -0.00109 -0.00062 -0.00400 -0.00461 1.99515 A56 1.88114 0.00063 -0.00001 0.00138 0.00130 1.88244 A57 1.89581 0.00037 -0.00126 0.00262 0.00140 1.89721 A58 1.89940 -0.00014 -0.00073 0.00082 0.00008 1.89949 A59 1.91617 0.00006 0.00011 -0.00067 -0.00056 1.91561 A60 1.91240 0.00003 -0.00009 0.00046 0.00038 1.91278 A61 1.90315 0.00002 0.00049 -0.00009 0.00040 1.90355 A62 1.92522 0.00004 0.00008 -0.00004 0.00003 1.92526 A63 1.90745 -0.00001 0.00012 -0.00048 -0.00034 1.90711 A64 1.89754 0.00310 -0.00121 0.00336 0.00216 1.89970 A65 1.89248 -0.00107 0.00017 -0.00107 -0.00089 1.89159 A66 1.89857 -0.00088 0.00012 -0.00122 -0.00111 1.89746 A67 1.93462 0.00013 0.00036 -0.00243 -0.00205 1.93256 A68 1.93517 -0.00165 0.00009 0.00085 0.00093 1.93610 A69 1.90462 0.00035 0.00049 0.00048 0.00094 1.90556 A70 1.96103 0.00005 -0.00063 0.00127 0.00066 1.96168 A71 1.88756 -0.00009 -0.00116 0.00082 -0.00033 1.88723 A72 1.88001 -0.00008 0.00010 0.00031 0.00036 1.88038 A73 1.93024 0.00006 0.00026 -0.00028 0.00004 1.93028 A74 1.91305 0.00001 0.00124 -0.00172 -0.00049 1.91256 A75 1.88992 0.00004 0.00018 -0.00040 -0.00025 1.88966 A76 1.96479 -0.00029 0.00015 0.00264 0.00281 1.96761 A77 1.90180 0.00013 -0.00097 -0.00035 -0.00130 1.90050 A78 1.84092 0.00002 -0.00065 0.00384 0.00317 1.84409 A79 1.92278 0.00007 -0.00006 -0.00228 -0.00228 1.92050 A80 1.94850 0.00018 0.00096 -0.00240 -0.00145 1.94705 A81 1.88145 -0.00011 0.00048 -0.00136 -0.00091 1.88054 A82 1.89131 -0.00727 -0.00433 0.00318 -0.00114 1.89017 A83 1.90578 0.00145 -0.00031 -0.00125 -0.00153 1.90424 A84 1.90746 0.00329 0.00116 0.00166 0.00279 1.91024 A85 1.94434 0.00207 0.00126 -0.00299 -0.00167 1.94266 A86 1.89452 0.00114 0.00021 0.00173 0.00192 1.89645 A87 1.91993 -0.00072 0.00186 -0.00216 -0.00028 1.91965 A88 2.00497 -0.00052 -0.00173 -0.01014 -0.01187 1.99310 A89 1.92587 0.00025 0.00018 -0.00060 -0.00040 1.92547 A90 1.90682 -0.00002 0.00016 -0.00128 -0.00114 1.90568 A91 1.84663 0.00003 0.00003 0.00264 0.00268 1.84932 A92 1.90210 0.00035 0.00086 0.00620 0.00702 1.90912 A93 1.87246 -0.00006 0.00061 0.00428 0.00487 1.87733 A94 1.93445 -0.00038 -0.00003 0.00085 0.00084 1.93529 A95 1.92056 0.00035 -0.00018 0.00012 -0.00006 1.92049 A96 1.94461 -0.00035 -0.00092 -0.00027 -0.00120 1.94341 A97 1.88878 0.00014 0.00048 0.00017 0.00067 1.88945 A98 1.88635 0.00022 0.00159 -0.00097 0.00064 1.88699 A99 1.88743 0.00004 -0.00092 0.00008 -0.00086 1.88657 A100 1.94903 -0.00011 0.00037 0.00091 0.00128 1.95031 A101 1.91991 -0.00023 0.00031 -0.00166 -0.00133 1.91858 A102 1.94989 -0.00031 -0.00229 0.00100 -0.00129 1.94860 A103 1.87193 0.00004 0.00009 -0.00164 -0.00154 1.87039 A104 1.89268 0.00043 0.00182 0.00097 0.00278 1.89545 A105 1.87731 0.00022 -0.00024 0.00031 0.00009 1.87740 A106 1.87757 -0.00014 -0.00289 -0.00053 -0.00345 1.87412 A107 1.80827 -0.00039 -0.00055 -0.00006 -0.00055 1.80772 A108 1.94341 -0.00044 0.00025 0.00088 0.00115 1.94456 A109 2.01535 0.00121 0.00296 -0.00376 -0.00083 2.01452 A110 1.90289 -0.00093 0.00064 0.00360 0.00426 1.90715 A111 1.91485 0.00066 -0.00067 -0.00027 -0.00085 1.91399 A112 1.92319 -0.00132 -0.00026 -0.00306 -0.00345 1.91974 A113 1.85812 0.00022 -0.00085 0.00032 -0.00014 1.85798 A114 1.90804 -0.00001 -0.00101 0.00173 0.00058 1.90862 A115 1.95601 0.00180 0.00299 -0.00302 -0.00020 1.95581 A116 1.90352 -0.00059 -0.00096 0.00286 0.00202 1.90554 A117 1.91425 -0.00010 0.00001 0.00119 0.00114 1.91540 A118 2.04087 0.00029 0.00295 -0.00339 -0.00044 2.04043 A119 1.96448 0.00060 -0.00280 0.00181 -0.00113 1.96335 A120 1.96680 -0.00077 0.00032 0.00157 0.00194 1.96874 A121 1.75185 -0.00011 0.00023 0.00058 0.00110 1.75294 A122 1.85387 0.00039 -0.00184 0.00006 -0.00180 1.85207 A123 1.86655 -0.00037 0.00088 -0.00068 0.00023 1.86677 A124 1.93829 -0.00014 0.00180 0.00150 0.00315 1.94144 A125 1.89711 0.00040 -0.00058 0.00055 -0.00012 1.89699 A126 1.90704 -0.00010 -0.00206 -0.00123 -0.00326 1.90378 A127 1.80256 -0.00034 0.00157 -0.00002 0.00215 1.80472 A128 1.97862 0.00013 0.00054 0.00103 0.00150 1.98012 A129 1.93707 0.00005 -0.00119 -0.00178 -0.00322 1.93385 A130 2.15060 -0.00041 0.00157 -0.00222 -0.00070 2.14990 A131 2.07223 0.00048 0.00143 0.00035 0.00172 2.07395 A132 2.06005 -0.00007 -0.00281 0.00187 -0.00100 2.05906 A133 2.13563 -0.00016 0.00116 -0.00106 0.00010 2.13573 A134 2.12681 0.00045 0.00194 0.00332 0.00525 2.13206 A135 2.02072 -0.00028 -0.00308 -0.00230 -0.00538 2.01534 A136 2.07331 -0.00004 -0.00011 -0.00013 -0.00026 2.07305 A137 2.13111 -0.00010 0.00004 -0.00020 -0.00017 2.13094 A138 2.07876 0.00014 0.00007 0.00034 0.00043 2.07919 A139 2.25806 0.00012 -0.00102 0.00216 0.00108 2.25913 A140 1.83214 -0.00001 0.00061 -0.00082 -0.00017 1.83196 A141 2.19297 -0.00012 0.00045 -0.00132 -0.00088 2.19209 A142 2.30783 -0.00026 0.00099 -0.00126 -0.00030 2.30754 A143 1.94495 0.00028 -0.00059 0.00064 0.00003 1.94498 A144 2.03038 -0.00003 -0.00039 0.00065 0.00029 2.03067 A145 1.98570 -0.00032 -0.00054 0.00034 -0.00014 1.98556 A146 2.10926 0.00092 0.00038 -0.00209 -0.00173 2.10753 A147 2.18813 -0.00058 0.00015 0.00175 0.00188 2.19001 A148 2.24423 0.00001 -0.00049 0.00055 0.00005 2.24428 A149 2.01848 0.00001 0.00018 -0.00032 -0.00013 2.01836 A150 2.02046 -0.00002 0.00029 -0.00022 0.00008 2.02054 D1 3.01256 0.00003 0.00023 -0.00231 -0.00208 3.01049 D2 0.93080 0.00005 0.00003 -0.00229 -0.00228 0.92851 D3 -1.16419 0.00001 -0.00018 -0.00158 -0.00175 -1.16594 D4 2.58231 -0.00640 -0.00442 -0.00071 -0.00523 2.57707 D5 0.68479 -0.00338 -0.00367 0.00194 -0.00160 0.68319 D6 -1.53781 -0.00287 -0.00252 -0.00063 -0.00317 -1.54098 D7 -0.98653 0.00034 -0.00293 0.00025 -0.00263 -0.98916 D8 0.86325 -0.00077 -0.00342 0.00555 0.00214 0.86539 D9 3.11278 -0.00132 -0.00528 0.00422 -0.00112 3.11166 D10 -2.27013 0.00053 0.00922 0.06390 0.07296 -2.19717 D11 2.18585 0.00145 0.00826 0.06537 0.07371 2.25956 D12 -0.04656 0.00025 0.00941 0.06476 0.07423 0.02767 D13 -1.74631 -0.00231 -0.00576 -0.01482 -0.02082 -1.76712 D14 2.71155 -0.00131 -0.00522 -0.01739 -0.02240 2.68914 D15 0.49948 -0.00362 -0.00651 -0.01678 -0.02327 0.47621 D16 2.61250 -0.00368 -0.00006 0.01608 0.01621 2.62871 D17 -1.85860 -0.00230 0.00079 0.01906 0.01968 -1.83893 D18 0.38404 -0.00054 0.00151 0.01808 0.01957 0.40361 D19 -1.67679 -0.00274 0.00187 0.00674 0.00843 -1.66836 D20 2.79974 0.00340 0.00421 0.00704 0.01142 2.81116 D21 0.53789 -0.00018 0.00293 0.00713 0.01007 0.54795 D22 2.98821 0.00039 0.00864 0.02000 0.02895 3.01716 D23 -1.44909 0.00046 0.01041 0.02055 0.03064 -1.41845 D24 0.76530 0.00049 0.00896 0.01969 0.02865 0.79396 D25 -1.60478 -0.00019 0.00006 -0.00859 -0.00882 -1.61360 D26 2.83582 0.00001 -0.00047 -0.00650 -0.00670 2.82912 D27 0.61506 -0.00014 0.00063 -0.00537 -0.00472 0.61034 D28 2.74311 0.00029 0.00224 0.01248 0.01505 2.75816 D29 -1.70054 0.00000 0.00327 0.01186 0.01485 -1.68569 D30 0.52597 0.00013 0.00250 0.01059 0.01304 0.53902 D31 -3.13076 0.00141 0.00262 -0.01336 -0.01076 -3.14152 D32 1.04763 0.00006 0.00272 -0.01177 -0.00902 1.03862 D33 -1.02168 0.00074 0.00207 -0.01105 -0.00901 -1.03068 D34 -2.95465 -0.00078 -0.01326 -0.00880 -0.02201 -2.97666 D35 -0.83387 -0.00183 -0.01437 -0.01125 -0.02566 -0.85952 D36 1.26699 0.00018 -0.01159 -0.01364 -0.02524 1.24175 D37 -1.48129 -0.00019 0.01926 0.00994 0.02936 -1.45193 D38 2.83033 0.00007 0.01649 0.00886 0.02517 2.85550 D39 0.71409 -0.00018 0.01970 0.01144 0.03114 0.74523 D40 -1.85537 0.00054 -0.00647 0.03144 0.02498 -1.83040 D41 0.33533 -0.00052 -0.00696 0.02786 0.02086 0.35619 D42 2.36740 0.00033 -0.00872 0.03197 0.02327 2.39066 D43 1.27516 0.00129 -0.00705 -0.00980 -0.01694 1.25822 D44 -2.99303 0.00180 -0.00666 -0.01004 -0.01666 -3.00969 D45 -0.88037 0.00118 -0.00738 -0.00844 -0.01577 -0.89614 D46 -2.79163 -0.00121 -0.01257 0.00127 -0.01136 -2.80299 D47 -0.64943 -0.00008 -0.01081 -0.00338 -0.01430 -0.66373 D48 1.40751 0.00027 -0.01170 -0.00331 -0.01507 1.39245 D49 2.41184 0.00178 0.02262 0.00000 0.02261 2.43446 D50 0.28700 0.00023 0.01966 0.00521 0.02492 0.31191 D51 -1.77957 0.00023 0.02064 0.00272 0.02334 -1.75624 D52 -1.89112 0.00021 0.00282 0.02843 0.03123 -1.85989 D53 2.25361 0.00022 0.00334 0.02980 0.03317 2.28678 D54 0.23771 0.00028 0.00367 0.02956 0.03322 0.27093 D55 1.21197 0.00017 0.00467 0.02661 0.03126 1.24323 D56 -0.92649 0.00018 0.00518 0.02798 0.03320 -0.89328 D57 -2.94238 0.00024 0.00551 0.02775 0.03325 -2.90913 D58 -0.01456 -0.00030 0.00621 0.00080 0.00693 -0.00763 D59 -3.12961 -0.00005 0.00505 0.00056 0.00569 -3.12392 D60 -3.11765 -0.00025 0.00436 0.00257 0.00687 -3.11078 D61 0.05049 -0.00001 0.00321 0.00234 0.00562 0.05611 D62 1.42733 -0.00007 0.00316 -0.00971 -0.00653 1.42080 D63 -2.72043 -0.00002 0.00242 -0.00867 -0.00629 -2.72673 D64 -0.68140 -0.00007 0.00196 -0.00855 -0.00658 -0.68797 D65 -1.50229 -0.00002 -0.00164 -0.01092 -0.01254 -1.51483 D66 0.63313 0.00002 -0.00238 -0.00989 -0.01230 0.62083 D67 2.67217 -0.00002 -0.00284 -0.00976 -0.01258 2.65959 D68 0.05658 -0.00021 -0.01184 0.00487 -0.00692 0.04965 D69 -3.09176 0.00000 -0.00832 -0.00257 -0.01085 -3.10261 D70 2.98405 -0.00025 -0.00687 0.00641 -0.00050 2.98356 D71 -0.16429 -0.00004 -0.00335 -0.00102 -0.00443 -0.16871 D72 0.03135 -0.00001 0.00218 0.00839 0.01056 0.04191 D73 -3.11183 0.00012 0.00137 0.00744 0.00880 -3.10302 D74 3.11446 -0.00015 -0.00174 -0.00703 -0.00876 3.10570 D75 -0.02871 -0.00003 -0.00255 -0.00797 -0.01052 -0.03923 D76 2.38423 0.00180 0.02727 0.02443 0.05167 2.43590 D77 0.37531 0.00168 0.02811 0.02701 0.05516 0.43047 D78 -1.78926 0.00066 0.02619 0.02725 0.05346 -1.73580 D79 -0.83847 0.00170 0.01854 -0.00033 0.01816 -0.82031 D80 -2.84738 0.00158 0.01938 0.00225 0.02164 -2.82574 D81 1.27123 0.00056 0.01746 0.00248 0.01995 1.29118 D82 -0.04617 0.00076 -0.01062 -0.02378 -0.03413 -0.08030 D83 3.08889 0.00022 -0.00891 -0.01992 -0.02860 3.06029 D84 -3.11868 0.00088 -0.00299 -0.00264 -0.00561 -3.12429 D85 0.01638 0.00034 -0.00128 0.00122 -0.00008 0.01630 D86 -3.09246 -0.00054 0.00823 0.01985 0.02836 -3.06411 D87 0.03478 0.00056 0.00915 0.01998 0.02931 0.06409 D88 -0.01624 -0.00056 0.00135 -0.00010 0.00124 -0.01500 D89 3.11101 0.00054 0.00226 0.00004 0.00219 3.11320 D90 3.13687 -0.00036 0.00048 0.00669 0.00720 -3.13912 D91 0.00292 -0.00027 -0.00018 0.00191 0.00172 0.00465 D92 0.00827 0.00051 -0.00073 -0.00109 -0.00181 0.00646 D93 -3.11822 -0.00066 -0.00164 -0.00120 -0.00278 -3.12100 D94 3.14155 0.00029 -0.00269 -0.00046 -0.00317 3.13838 D95 0.00149 0.00017 -0.00191 0.00046 -0.00146 0.00003 D96 -0.00529 -0.00027 0.00297 -0.00242 0.00056 -0.00473 D97 3.13398 -0.00021 -0.00287 0.00215 -0.00072 3.13326 D98 -3.14031 -0.00023 0.00076 0.00522 0.00601 -3.13431 D99 0.00905 0.00041 -0.00114 0.00063 -0.00057 0.00848 D100 0.00019 -0.00001 -0.00138 0.00184 0.00046 0.00065 D101 -3.13908 -0.00007 0.00447 -0.00274 0.00173 -3.13734 D102 -1.00011 0.00059 -0.00374 0.00155 -0.00227 -1.00237 D103 -3.10969 0.00047 -0.00269 0.00087 -0.00180 -3.11148 D104 1.06119 0.00026 -0.00066 -0.00089 -0.00153 1.05966 D105 1.07020 0.00058 -0.00032 -0.00149 -0.00189 1.06830 D106 -1.03939 0.00047 0.00073 -0.00218 -0.00142 -1.04081 D107 3.13149 0.00025 0.00276 -0.00394 -0.00116 3.13033 D108 -3.05587 0.00046 -0.00477 0.00033 -0.00449 -3.06036 D109 1.11773 0.00035 -0.00372 -0.00036 -0.00402 1.11371 D110 -0.99458 0.00014 -0.00169 -0.00212 -0.00376 -0.99833 D111 -3.11173 -0.00117 -0.00321 0.00762 0.00443 -3.10730 D112 -1.03315 -0.00047 -0.00350 0.00694 0.00345 -1.02970 D113 1.08506 -0.00105 -0.00263 0.00648 0.00387 1.08892 D114 1.08586 -0.00010 -0.00535 0.01327 0.00788 1.09375 D115 -3.11874 0.00060 -0.00564 0.01259 0.00690 -3.11183 D116 -1.00053 0.00002 -0.00477 0.01213 0.00732 -0.99321 D117 -1.03503 0.00003 -0.00151 0.00969 0.00821 -1.02682 D118 1.04356 0.00074 -0.00180 0.00901 0.00723 1.05079 D119 -3.12142 0.00016 -0.00093 0.00855 0.00765 -3.11377 D120 -0.96366 0.00088 0.00516 -0.00725 -0.00208 -0.96574 D121 -3.05219 0.00071 0.00465 -0.00808 -0.00341 -3.05559 D122 1.13765 0.00066 0.00657 -0.00808 -0.00151 1.13614 D123 1.05366 -0.00029 0.00952 -0.01352 -0.00401 1.04965 D124 -1.03487 -0.00046 0.00901 -0.01435 -0.00534 -1.04021 D125 -3.12822 -0.00052 0.01093 -0.01435 -0.00344 -3.13166 D126 -3.12393 -0.00015 0.00730 -0.00981 -0.00252 -3.12645 D127 1.07073 -0.00032 0.00679 -0.01064 -0.00385 1.06688 D128 -1.02262 -0.00037 0.00871 -0.01064 -0.00195 -1.02457 D129 0.91135 0.00003 0.00006 -0.00507 -0.00500 0.90635 D130 2.98771 -0.00014 0.00063 -0.00763 -0.00698 2.98072 D131 -1.21184 -0.00021 -0.00089 -0.00769 -0.00858 -1.22042 D132 -1.09778 0.00041 -0.00323 -0.00290 -0.00614 -1.10392 D133 0.97858 0.00023 -0.00266 -0.00546 -0.00813 0.97045 D134 3.06222 0.00016 -0.00418 -0.00552 -0.00972 3.05249 D135 3.07325 -0.00026 -0.00240 -0.00603 -0.00842 3.06482 D136 -1.13358 -0.00043 -0.00183 -0.00859 -0.01041 -1.14399 D137 0.95006 -0.00051 -0.00336 -0.00865 -0.01201 0.93805 D138 -0.38605 0.00033 -0.00129 -0.00861 -0.01008 -0.39613 D139 2.73022 0.00007 -0.00042 -0.00843 -0.00892 2.72129 D140 1.76971 -0.00045 -0.00016 -0.01084 -0.01100 1.75871 D141 -1.39720 -0.00071 0.00071 -0.01066 -0.00985 -1.40705 D142 -2.40926 -0.00011 -0.00158 -0.00980 -0.01136 -2.42062 D143 0.70701 -0.00036 -0.00071 -0.00962 -0.01021 0.69680 D144 3.08183 0.00001 -0.00959 0.00774 -0.00186 3.07998 D145 0.97076 0.00004 -0.00792 0.00602 -0.00190 0.96886 D146 -1.11173 -0.00005 -0.00908 0.00777 -0.00130 -1.11304 D147 -1.11147 0.00000 -0.00960 0.00736 -0.00224 -1.11372 D148 3.06064 0.00004 -0.00793 0.00564 -0.00229 3.05835 D149 0.97814 -0.00005 -0.00909 0.00739 -0.00169 0.97645 D150 0.98331 0.00002 -0.00908 0.00669 -0.00240 0.98092 D151 -1.12776 0.00006 -0.00742 0.00497 -0.00245 -1.13020 D152 3.07293 -0.00003 -0.00858 0.00672 -0.00185 3.07108 D153 -3.11233 0.00004 -0.01466 0.00361 -0.01104 -3.12337 D154 -1.02703 -0.00009 -0.01558 -0.00038 -0.01595 -1.04298 D155 1.02757 -0.00003 -0.01464 0.00371 -0.01093 1.01664 D156 -0.98572 0.00006 -0.01577 0.00336 -0.01241 -0.99812 D157 1.09958 -0.00007 -0.01668 -0.00063 -0.01732 1.08226 D158 -3.12900 -0.00002 -0.01574 0.00345 -0.01230 -3.14130 D159 1.10414 0.00008 -0.01458 -0.00143 -0.01600 1.08813 D160 -3.09375 -0.00005 -0.01549 -0.00542 -0.02092 -3.11467 D161 -1.03915 0.00001 -0.01456 -0.00133 -0.01590 -1.05505 D162 1.04676 -0.00199 -0.02557 -0.00420 -0.02994 1.01682 D163 3.11244 -0.00144 -0.02492 -0.00774 -0.03251 3.07992 D164 -1.04774 -0.00080 -0.02358 -0.00624 -0.02981 -1.07754 D165 -1.05013 -0.00035 -0.02325 -0.00289 -0.02630 -1.07643 D166 1.01555 0.00020 -0.02260 -0.00642 -0.02887 0.98668 D167 3.13856 0.00084 -0.02126 -0.00492 -0.02617 3.11240 D168 3.11652 -0.00151 -0.02656 0.00054 -0.02617 3.09035 D169 -1.10099 -0.00096 -0.02591 -0.00299 -0.02874 -1.12973 D170 1.02202 -0.00032 -0.02457 -0.00149 -0.02604 0.99598 D171 2.31239 -0.00031 -0.01694 -0.10485 -0.12180 2.19059 D172 -0.82249 -0.00052 -0.02040 -0.09744 -0.11786 -0.94035 D173 0.18357 -0.00033 -0.01621 -0.09969 -0.11588 0.06769 D174 -2.95131 -0.00054 -0.01967 -0.09227 -0.11194 -3.06325 D175 -1.82498 -0.00043 -0.01739 -0.10893 -0.12631 -1.95129 D176 1.32333 -0.00064 -0.02084 -0.10152 -0.12237 1.20096 D177 2.86619 0.00072 -0.00477 0.00086 -0.00383 2.86236 D178 0.73631 -0.00010 -0.00308 0.00001 -0.00297 0.73334 D179 -1.20472 0.00023 -0.00365 0.00050 -0.00307 -1.20780 D180 -1.36882 0.00093 -0.00708 -0.00178 -0.00884 -1.37766 D181 2.78449 0.00011 -0.00538 -0.00263 -0.00798 2.77650 D182 0.84346 0.00044 -0.00595 -0.00213 -0.00809 0.83537 D183 0.78948 0.00113 -0.00446 -0.00001 -0.00446 0.78502 D184 -1.34040 0.00031 -0.00276 -0.00086 -0.00360 -1.34400 D185 3.00176 0.00064 -0.00333 -0.00036 -0.00371 2.99805 D186 -1.83921 -0.00018 -0.02136 -0.00674 -0.02811 -1.86731 D187 0.19141 0.00004 -0.02023 -0.00543 -0.02562 0.16578 D188 2.28906 -0.00005 -0.02038 -0.00705 -0.02736 2.26170 D189 2.34012 0.00025 -0.02221 -0.00144 -0.02367 2.31644 D190 -1.91245 0.00047 -0.02108 -0.00013 -0.02119 -1.93365 D191 0.18520 0.00038 -0.02123 -0.00175 -0.02292 0.16228 D192 0.22327 -0.00013 -0.02305 -0.00388 -0.02689 0.19638 D193 2.25389 0.00009 -0.02191 -0.00257 -0.02441 2.22948 D194 -1.93165 0.00001 -0.02206 -0.00419 -0.02614 -1.95779 D195 -0.66929 -0.00061 0.01429 0.00782 0.02211 -0.64717 D196 -2.72890 -0.00046 0.01154 0.00586 0.01745 -2.71144 D197 1.42844 -0.00044 0.01050 0.00556 0.01605 1.44449 D198 1.51369 -0.00003 0.01660 0.00505 0.02170 1.53539 D199 -0.54592 0.00012 0.01385 0.00309 0.01704 -0.52888 D200 -2.67177 0.00014 0.01280 0.00280 0.01564 -2.65613 D201 -2.83834 0.00024 0.01508 0.00514 0.02024 -2.81810 D202 1.38523 0.00039 0.01233 0.00318 0.01558 1.40081 D203 -0.74062 0.00041 0.01129 0.00288 0.01418 -0.72644 D204 0.01589 0.00014 -0.00014 -0.00242 -0.00259 0.01330 D205 -3.13365 0.00005 0.00054 0.00255 0.00310 -3.13055 D206 -3.12729 0.00027 -0.00095 -0.00337 -0.00436 -3.13165 D207 0.00636 0.00017 -0.00026 0.00160 0.00133 0.00769 D208 -0.01251 -0.00006 0.00095 -0.00198 -0.00102 -0.01353 D209 3.13540 0.00002 0.00040 -0.00593 -0.00555 3.12985 D210 3.12287 -0.00057 0.00242 0.00170 0.00424 3.12711 D211 -0.01241 -0.00049 0.00187 -0.00224 -0.00028 -0.01269 Item Value Threshold Converged? Maximum Force 0.008503 0.002500 NO RMS Force 0.001122 0.001667 YES Maximum Displacement 0.577664 0.010000 NO RMS Displacement 0.139135 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H36N7O16P3S)] Deg. of freedom 246 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 12.587873 1.610338 1.158537 2 15 0 -0.868834 -2.845209 -3.014269 3 15 0 -2.969364 -3.631570 -1.112970 4 15 0 -5.931438 -0.486619 3.787378 5 8 0 -1.436028 -3.546666 -1.646328 6 8 0 0.567488 -2.362348 -2.515381 7 8 0 -2.956039 -2.472919 -0.010335 8 8 0 -5.235946 0.605753 2.837301 9 8 0 -1.762400 -1.500614 -3.117031 10 8 0 -2.913512 -4.962620 -0.204187 11 8 0 -5.692790 0.142620 5.251045 12 8 0 -7.498001 -0.204375 3.534788 13 8 0 1.496429 0.874734 -0.027522 14 8 0 -5.496653 2.688101 1.185930 15 8 0 -2.903974 0.277162 0.510604 16 8 0 -0.845704 -3.695326 -4.212773 17 8 0 -4.024477 -3.593737 -2.143271 18 8 0 -5.494641 -1.890385 3.600398 19 8 0 4.046340 1.290086 0.251958 20 8 0 9.113080 -1.686569 1.608798 21 7 0 4.453893 -0.723395 1.233205 22 7 0 8.644348 0.528808 1.401345 23 7 0 -1.292856 5.654798 -3.302873 24 7 0 -2.610668 2.444659 -0.251114 25 7 0 -0.876545 3.251550 -1.456762 26 7 0 -3.490730 5.656135 -2.552013 27 7 0 -4.339502 4.056289 -0.959477 28 6 0 2.210934 -1.203709 -1.139325 29 6 0 2.261077 -0.301265 0.141375 30 6 0 10.962191 0.933607 0.600726 31 6 0 0.713195 -1.485022 -1.364122 32 6 0 9.980008 0.970624 1.778503 33 6 0 5.800758 -0.394605 1.683279 34 6 0 -4.187063 -1.764030 0.262849 35 6 0 6.892281 -1.102025 0.860251 36 6 0 2.795370 -0.464591 -2.356377 37 6 0 2.949586 -2.536448 -0.910071 38 6 0 -3.276512 1.625660 0.749978 39 6 0 -3.866500 -0.578713 1.155361 40 6 0 -4.818114 1.596508 0.664171 41 6 0 -5.115635 0.295965 1.432405 42 6 0 3.679933 0.150673 0.544840 43 6 0 8.319981 -0.799844 1.320948 44 6 0 -2.256826 5.113729 -2.526926 45 6 0 -3.100967 3.529106 -0.954786 46 6 0 -2.013330 3.999594 -1.696920 47 6 0 -1.268719 2.346311 -0.594335 48 6 0 -4.437164 5.108688 -1.781885 49 1 0 13.273356 1.305336 0.036706 50 1 0 -2.193263 -1.459582 -3.987036 51 1 0 -3.211402 -5.732631 -0.717499 52 1 0 -4.872278 -0.200368 5.641957 53 1 0 -8.025592 -0.987550 3.763884 54 1 0 2.157419 1.584570 -0.165148 55 1 0 -5.330754 3.421376 0.550908 56 1 0 4.094736 -1.650369 1.412884 57 1 0 8.004620 1.213471 1.023002 58 1 0 -1.504564 6.471724 -3.854649 59 1 0 -0.354993 5.286041 -3.277781 60 1 0 1.822367 -0.872261 0.974043 61 1 0 11.086041 -0.100591 0.271808 62 1 0 10.580653 1.533952 -0.231105 63 1 0 0.277309 -1.984382 -0.491925 64 1 0 0.167712 -0.560275 -1.557454 65 1 0 9.901731 1.985390 2.183182 66 1 0 10.336575 0.311384 2.573520 67 1 0 5.896273 -0.661843 2.741991 68 1 0 5.880450 0.691326 1.605710 69 1 0 -4.631298 -1.440841 -0.682551 70 1 0 -4.878311 -2.425564 0.794178 71 1 0 6.777174 -2.187189 0.930117 72 1 0 6.783963 -0.824633 -0.196914 73 1 0 2.600394 -3.044188 -0.000102 74 1 0 2.284648 0.490469 -2.515101 75 1 0 2.673762 -1.071979 -3.257415 76 1 0 3.863485 -0.261795 -2.224521 77 1 0 2.765295 -3.213363 -1.748023 78 1 0 4.031761 -2.390576 -0.835068 79 1 0 -2.967704 1.955747 1.753129 80 1 0 -3.452530 -0.942303 2.101157 81 1 0 -5.062153 1.407802 -0.394130 82 1 0 -6.049234 -0.155739 1.084638 83 1 0 -0.640345 1.584946 -0.154833 84 1 0 -5.414582 5.583685 -1.827984 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0587325 0.0204242 0.0191022 808 basis functions, 1584 primitive gaussians, 808 cartesian basis functions 200 alpha electrons 200 beta electrons nuclear repulsion energy 7503.5878961785 Hartrees. NAtoms= 84 NActive= 84 NUniq= 84 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) (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) (A) (A) (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= 9.98D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -3831.27601256 A.U. after 13 cycles Convg = 0.4379D-08 -V/T = 2.0071 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003110873 RMS 0.000539245 Step number 26 out of a maximum of 457 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 6.01D+00 RLast= 4.00D-01 DXMaxT set to 7.07D-01 Eigenvalues --- 0.00147 0.00230 0.00232 0.00245 0.00259 Eigenvalues --- 0.00314 0.00349 0.00429 0.00500 0.00696 Eigenvalues --- 0.00745 0.01045 0.01220 0.01592 0.01774 Eigenvalues --- 0.01847 0.01882 0.01894 0.02101 0.02164 Eigenvalues --- 0.02168 0.02201 0.02223 0.02244 0.02325 Eigenvalues --- 0.02336 0.02380 0.02385 0.02437 0.02469 Eigenvalues --- 0.02580 0.02743 0.02764 0.02873 0.02891 Eigenvalues --- 0.02912 0.02987 0.03102 0.03288 0.03752 Eigenvalues --- 0.03779 0.04147 0.04403 0.04409 0.04458 Eigenvalues --- 0.04567 0.04832 0.04986 0.05029 0.05052 Eigenvalues --- 0.05107 0.05167 0.05234 0.05332 0.05377 Eigenvalues --- 0.05391 0.05407 0.05431 0.05454 0.05477 Eigenvalues --- 0.05482 0.05499 0.05513 0.05548 0.05556 Eigenvalues --- 0.05595 0.05638 0.05710 0.05753 0.05764 Eigenvalues --- 0.05839 0.05999 0.06259 0.06425 0.06479 Eigenvalues --- 0.06785 0.07306 0.07658 0.08888 0.09050 Eigenvalues --- 0.09802 0.09886 0.09947 0.10215 0.10691 Eigenvalues --- 0.10905 0.11660 0.11892 0.12960 0.13022 Eigenvalues --- 0.13093 0.13423 0.13541 0.13961 0.14027 Eigenvalues --- 0.14113 0.14169 0.14174 0.14291 0.14899 Eigenvalues --- 0.15164 0.15345 0.15658 0.15738 0.15810 Eigenvalues --- 0.15917 0.15987 0.15997 0.16000 0.16000 Eigenvalues --- 0.16001 0.16002 0.16005 0.16007 0.16016 Eigenvalues --- 0.16030 0.16052 0.16156 0.16208 0.16342 Eigenvalues --- 0.16538 0.16632 0.17124 0.17235 0.17778 Eigenvalues --- 0.18246 0.18947 0.20022 0.20509 0.20653 Eigenvalues --- 0.21216 0.21572 0.21644 0.21748 0.21780 Eigenvalues --- 0.21966 0.21990 0.22011 0.22059 0.22115 Eigenvalues --- 0.22149 0.22285 0.23242 0.23492 0.23827 Eigenvalues --- 0.23992 0.24190 0.24783 0.24887 0.24917 Eigenvalues --- 0.24995 0.25004 0.25030 0.25083 0.25192 Eigenvalues --- 0.25277 0.25498 0.25962 0.26098 0.26304 Eigenvalues --- 0.26590 0.26751 0.27086 0.27184 0.27472 Eigenvalues --- 0.28036 0.28163 0.29550 0.33530 0.33861 Eigenvalues --- 0.33944 0.34027 0.34110 0.34147 0.34199 Eigenvalues --- 0.34213 0.34268 0.34291 0.34298 0.34340 Eigenvalues --- 0.34433 0.34460 0.34487 0.34525 0.34567 Eigenvalues --- 0.34575 0.34629 0.34675 0.34751 0.34918 Eigenvalues --- 0.35247 0.36014 0.36688 0.37068 0.38616 Eigenvalues --- 0.39192 0.39568 0.40035 0.41259 0.42062 Eigenvalues --- 0.43118 0.43541 0.44079 0.44442 0.47046 Eigenvalues --- 0.47969 0.49476 0.50091 0.50623 0.50940 Eigenvalues --- 0.51383 0.51565 0.51892 0.52914 0.53379 Eigenvalues --- 0.54820 0.55476 0.56298 0.57994 0.58963 Eigenvalues --- 0.61091 0.61142 0.61877 0.64066 0.64590 Eigenvalues --- 0.65474 0.69582 0.70756 0.76563 0.76792 Eigenvalues --- 0.77046 0.79469 0.89436 0.93240 0.93578 Eigenvalues --- 0.94201 0.95506 0.97494 0.98232 0.99173 Eigenvalues --- 0.99434 1.00500 1.00910 1.01375 1.01998 Eigenvalues --- 1.348921000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 DIIS coeff's: 0.94754 1.61301 -1.95252 0.26759 0.31646 DIIS coeff's: 0.01796 -0.15960 0.05037 -0.02570 -0.04350 DIIS coeff's: -0.03683 0.19270 -0.36930 0.56852 -0.74521 DIIS coeff's: 0.56251 -0.40672 0.27095 -0.12833 0.06291 DIIS coeff's: 0.00735 0.01907 0.02194 -0.12991 0.07875 Cosine: 0.408 > 0.000 Length: 1.959 GDIIS step was calculated using 25 of the last 25 vectors. Iteration 1 RMS(Cart)= 0.20571959 RMS(Int)= 0.00893036 Iteration 2 RMS(Cart)= 0.02930663 RMS(Int)= 0.00020845 Iteration 3 RMS(Cart)= 0.00045855 RMS(Int)= 0.00010278 Iteration 4 RMS(Cart)= 0.00000024 RMS(Int)= 0.00010278 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.49061 -0.00002 -0.00029 0.00011 -0.00018 3.49042 R2 2.55037 -0.00002 0.00005 -0.00000 0.00004 2.55041 R3 3.09651 -0.00017 0.00010 0.00227 0.00237 3.09888 R4 3.01473 -0.00187 -0.00194 0.00051 -0.00142 3.01331 R5 3.05701 -0.00148 -0.00044 0.00076 0.00032 3.05733 R6 2.77709 0.00051 -0.00030 0.00035 0.00005 2.77714 R7 3.07207 0.00051 -0.00164 0.00045 -0.00119 3.07088 R8 3.02265 -0.00078 0.00071 -0.00059 0.00013 3.02278 R9 3.04750 -0.00127 -0.00068 -0.00001 -0.00070 3.04680 R10 2.78772 0.00075 -0.00005 0.00052 0.00046 2.78819 R11 3.03513 -0.00083 -0.00054 -0.00057 -0.00111 3.03402 R12 3.04429 -0.00143 -0.00004 -0.00037 -0.00041 3.04388 R13 3.04568 -0.00107 -0.00074 0.00063 -0.00011 3.04556 R14 2.80056 0.00044 -0.00030 0.00061 0.00030 2.80087 R15 2.74910 -0.00080 -0.00022 0.00134 0.00111 2.75021 R16 2.73363 -0.00004 -0.00003 0.00003 0.00000 2.73363 R17 2.72814 -0.00063 -0.00124 0.00138 0.00014 2.72828 R18 1.83628 0.00028 -0.00016 0.00007 -0.00009 1.83619 R19 1.83717 0.00037 -0.00004 -0.00012 -0.00016 1.83700 R20 1.83575 0.00019 -0.00002 -0.00023 -0.00025 1.83550 R21 1.83625 0.00023 -0.00003 -0.00014 -0.00017 1.83608 R22 2.66993 0.00015 -0.00028 -0.00014 -0.00043 2.66950 R23 1.85127 0.00073 0.00040 0.00011 0.00052 1.85179 R24 2.62136 -0.00014 -0.00334 0.00065 -0.00269 2.61867 R25 1.85969 0.00100 0.00405 0.00049 0.00455 1.86424 R26 2.68217 0.00058 -0.00036 -0.00031 -0.00072 2.68145 R27 2.72192 -0.00013 -0.00017 0.00020 0.00004 2.72196 R28 2.32850 0.00044 0.00020 -0.00023 -0.00003 2.32848 R29 2.31300 0.00009 0.00018 0.00012 0.00030 2.31330 R30 2.75454 0.00027 -0.00058 0.00004 -0.00054 2.75399 R31 2.56116 0.00036 -0.00035 0.00015 -0.00020 2.56096 R32 1.90905 0.00035 0.00021 -0.00001 0.00020 1.90925 R33 2.75242 0.00015 -0.00037 0.00023 -0.00015 2.75227 R34 2.58899 0.00033 -0.00047 0.00053 0.00005 2.58904 R35 1.90961 0.00034 -0.00004 0.00053 0.00049 1.91010 R36 2.55224 0.00004 -0.00049 0.00040 -0.00009 2.55215 R37 1.90539 0.00007 -0.00017 0.00002 -0.00014 1.90525 R38 1.90497 0.00001 -0.00014 0.00004 -0.00011 1.90486 R39 2.74908 0.00047 0.00238 0.00022 0.00260 2.75167 R40 2.61273 0.00036 -0.00197 0.00085 -0.00098 2.61175 R41 2.62414 0.00074 0.00016 0.00144 0.00173 2.62587 R42 2.61133 0.00020 -0.00104 0.00024 -0.00097 2.61036 R43 2.47622 0.00043 0.00093 0.00011 0.00100 2.47722 R44 2.54752 0.00003 0.00077 -0.00035 0.00040 2.54792 R45 2.52725 -0.00035 -0.00078 -0.00011 -0.00092 2.52633 R46 2.54371 -0.00011 0.00081 0.00010 0.00093 2.54464 R47 2.53071 -0.00008 0.00053 -0.00051 0.00001 2.53071 R48 2.96218 -0.00036 0.00140 -0.00038 0.00102 2.96320 R49 2.91097 -0.00039 -0.00249 0.00168 -0.00081 2.91016 R50 2.90863 -0.00059 -0.00144 0.00161 0.00017 2.90880 R51 2.91187 -0.00047 -0.00250 0.00172 -0.00078 2.91109 R52 2.91544 0.00022 -0.00286 -0.00015 -0.00301 2.91243 R53 2.08028 -0.00017 -0.00027 -0.00146 -0.00173 2.07855 R54 2.89887 -0.00009 -0.00018 0.00024 0.00006 2.89893 R55 2.06412 -0.00004 -0.00011 -0.00011 -0.00022 2.06391 R56 2.06830 -0.00003 -0.00015 0.00009 -0.00006 2.06824 R57 2.07016 0.00017 -0.00006 0.00007 0.00000 2.07017 R58 2.06152 0.00021 -0.00033 0.00096 0.00064 2.06216 R59 2.06978 -0.00010 -0.00036 0.00003 -0.00034 2.06945 R60 2.06473 0.00002 0.00013 0.00013 0.00027 2.06499 R61 2.90873 -0.00004 0.00035 0.00115 0.00150 2.91023 R62 2.07131 -0.00008 -0.00044 -0.00020 -0.00064 2.07067 R63 2.06285 -0.00010 -0.00021 -0.00024 -0.00046 2.06239 R64 2.86860 -0.00033 -0.00147 0.00228 0.00081 2.86941 R65 2.06627 0.00020 -0.00026 0.00054 0.00027 2.06654 R66 2.06816 0.00028 0.00023 -0.00029 -0.00006 2.06810 R67 2.89189 -0.00000 -0.00067 -0.00080 -0.00147 2.89042 R68 2.06639 0.00000 -0.00057 -0.00026 -0.00082 2.06556 R69 2.07550 -0.00005 0.00029 -0.00018 0.00010 2.07560 R70 2.06851 -0.00014 -0.00006 -0.00003 -0.00009 2.06843 R71 2.06627 0.00018 -0.00012 0.00028 0.00017 2.06644 R72 2.06956 0.00019 0.00001 -0.00011 -0.00010 2.06946 R73 2.07679 0.00021 0.00033 -0.00009 0.00024 2.07703 R74 2.06520 0.00014 0.00051 -0.00048 0.00003 2.06523 R75 2.06837 -0.00023 -0.00004 0.00004 0.00000 2.06837 R76 2.91824 0.00064 0.00240 -0.00020 0.00213 2.92037 R77 2.07924 -0.00015 0.00005 0.00014 0.00018 2.07942 R78 2.92886 -0.00024 0.00008 -0.00068 -0.00053 2.92833 R79 2.06845 0.00008 -0.00015 0.00000 -0.00015 2.06831 R80 2.90927 -0.00099 0.00067 0.00133 0.00204 2.91130 R81 2.08313 0.00000 0.00182 -0.00004 0.00178 2.08491 R82 2.06714 0.00004 0.00002 0.00020 0.00022 2.06736 R83 2.66545 -0.00002 -0.00007 -0.00035 -0.00041 2.66504 R84 2.64229 -0.00060 -0.00047 0.00016 -0.00034 2.64195 R85 2.04203 0.00092 0.00039 -0.00041 -0.00002 2.04201 R86 2.05546 -0.00005 -0.00048 0.00027 -0.00021 2.05525 A1 1.68424 -0.00023 -0.00040 0.00002 -0.00038 1.68386 A2 1.75193 -0.00062 -0.00021 -0.00086 -0.00091 1.75102 A3 1.79020 -0.00115 0.00207 0.00478 0.00693 1.79713 A4 2.02489 0.00062 -0.00002 -0.00379 -0.00383 2.02106 A5 1.83963 0.00099 -0.00279 -0.00402 -0.00664 1.83299 A6 1.99979 -0.00008 0.00343 0.00269 0.00616 2.00595 A7 2.02384 0.00010 -0.00290 0.00102 -0.00182 2.02202 A8 1.75227 0.00038 -0.00395 0.00263 -0.00118 1.75109 A9 1.76739 -0.00090 0.00215 0.00304 0.00537 1.77276 A10 2.03100 0.00017 -0.00043 -0.00281 -0.00330 2.02770 A11 1.78147 0.00072 -0.00047 0.00073 0.00047 1.78194 A12 2.05877 -0.00084 0.00084 -0.00116 -0.00037 2.05840 A13 2.02585 0.00048 0.00112 -0.00121 -0.00008 2.02577 A14 1.77996 -0.00025 0.00101 -0.00088 0.00041 1.78037 A15 1.78144 -0.00007 0.00005 -0.00234 -0.00203 1.77940 A16 2.02859 0.00001 -0.00126 0.00295 0.00163 2.03021 A17 1.79054 0.00003 0.00088 0.00049 0.00167 1.79221 A18 2.02745 0.00003 -0.00120 -0.00066 -0.00189 2.02556 A19 2.01815 0.00019 0.00029 -0.00003 0.00022 2.01838 A20 2.24303 -0.00056 -0.00639 -0.00829 -0.01468 2.22835 A21 2.11787 0.00258 -0.00621 0.00356 -0.00265 2.11522 A22 2.06925 -0.00091 0.00487 -0.00798 -0.00310 2.06615 A23 2.05532 0.00028 -0.00490 0.00339 -0.00151 2.05382 A24 1.91441 -0.00004 -0.00321 -0.00066 -0.00386 1.91055 A25 1.92365 0.00000 -0.00040 0.00034 -0.00006 1.92359 A26 1.93139 0.00012 -0.00056 -0.00037 -0.00093 1.93045 A27 1.92800 0.00000 0.00073 0.00001 0.00074 1.92874 A28 1.82837 0.00152 0.00147 0.00255 0.00403 1.83240 A29 1.83504 -0.00311 -0.00345 0.00057 -0.00288 1.83216 A30 1.88984 -0.00023 -0.00063 0.00078 0.00015 1.88999 A31 2.14006 -0.00016 -0.00044 -0.00060 -0.00105 2.13901 A32 2.07209 0.00002 0.00016 0.00122 0.00137 2.07346 A33 2.07041 0.00013 0.00031 -0.00074 -0.00044 2.06997 A34 2.12526 -0.00024 -0.00210 0.00116 -0.00089 2.12436 A35 2.06232 0.00010 0.00011 0.00083 0.00098 2.06330 A36 2.07740 0.00012 -0.00049 -0.00145 -0.00189 2.07551 A37 2.08188 -0.00003 0.00017 -0.00018 -0.00023 2.08165 A38 2.09808 -0.00003 -0.00032 -0.00065 -0.00119 2.09689 A39 2.10058 0.00005 0.00009 -0.00021 -0.00034 2.10024 A40 2.25171 -0.00031 -0.00137 -0.00092 -0.00327 2.24844 A41 2.18039 0.00046 0.00157 -0.00033 0.00014 2.18052 A42 1.84674 -0.00016 0.00046 0.00034 0.00038 1.84712 A43 1.81537 0.00013 0.00086 0.00033 0.00115 1.81652 A44 2.06272 -0.00008 0.00046 -0.00070 -0.00027 2.06245 A45 1.95737 0.00011 0.00152 -0.00001 0.00156 1.95892 A46 1.82913 0.00036 0.00293 -0.00246 0.00046 1.82959 A47 1.93631 -0.00036 0.00105 -0.00139 -0.00046 1.93585 A48 1.94019 0.00023 -0.00228 0.00059 -0.00180 1.93839 A49 1.91930 -0.00002 0.00078 -0.00073 0.00012 1.91942 A50 1.90693 -0.00033 0.00134 0.00282 0.00423 1.91117 A51 1.92939 0.00013 -0.00334 0.00105 -0.00229 1.92710 A52 1.94359 -0.00009 0.00534 -0.00121 0.00391 1.94750 A53 1.85998 0.00034 -0.00065 0.00068 0.00015 1.86013 A54 1.88228 -0.00024 -0.00084 -0.00257 -0.00348 1.87880 A55 1.99515 -0.00076 -0.00955 -0.00159 -0.01102 1.98413 A56 1.88244 0.00031 0.00054 0.00160 0.00226 1.88470 A57 1.89721 0.00047 0.00545 0.00306 0.00858 1.90579 A58 1.89949 -0.00005 -0.00050 0.00072 0.00022 1.89971 A59 1.91561 0.00011 0.00004 -0.00004 -0.00000 1.91561 A60 1.91278 0.00000 0.00013 0.00041 0.00055 1.91333 A61 1.90355 -0.00012 -0.00045 -0.00082 -0.00128 1.90227 A62 1.92526 0.00000 -0.00002 -0.00023 -0.00026 1.92500 A63 1.90711 0.00005 0.00079 -0.00004 0.00075 1.90786 A64 1.89970 -0.00165 -0.00170 0.00227 0.00057 1.90027 A65 1.89159 -0.00005 0.00029 -0.00166 -0.00136 1.89023 A66 1.89746 0.00110 0.00058 -0.00116 -0.00060 1.89686 A67 1.93256 0.00071 0.00170 -0.00107 0.00065 1.93321 A68 1.93610 0.00002 -0.00115 0.00134 0.00018 1.93628 A69 1.90556 -0.00013 0.00032 0.00020 0.00049 1.90604 A70 1.96168 -0.00021 -0.00003 0.00036 0.00033 1.96202 A71 1.88723 0.00004 -0.00286 0.00145 -0.00139 1.88583 A72 1.88038 0.00005 0.00190 0.00036 0.00224 1.88262 A73 1.93028 0.00007 0.00078 -0.00047 0.00035 1.93063 A74 1.91256 0.00005 0.00011 -0.00136 -0.00127 1.91129 A75 1.88966 0.00001 0.00010 -0.00032 -0.00023 1.88943 A76 1.96761 -0.00060 -0.00001 0.00197 0.00197 1.96958 A77 1.90050 0.00017 -0.00070 0.00020 -0.00048 1.90002 A78 1.84409 0.00037 -0.00084 0.00483 0.00397 1.84806 A79 1.92050 0.00031 0.00015 -0.00097 -0.00078 1.91972 A80 1.94705 -0.00014 0.00148 -0.00488 -0.00341 1.94364 A81 1.88054 -0.00010 -0.00020 -0.00102 -0.00124 1.87930 A82 1.89017 0.00098 -0.00369 0.00519 0.00151 1.89168 A83 1.90424 0.00032 0.00016 -0.00140 -0.00121 1.90303 A84 1.91024 -0.00076 0.00079 0.00130 0.00207 1.91231 A85 1.94266 -0.00053 0.00202 -0.00156 0.00052 1.94318 A86 1.89645 -0.00007 -0.00128 -0.00068 -0.00197 1.89447 A87 1.91965 0.00006 0.00184 -0.00267 -0.00082 1.91882 A88 1.99310 -0.00100 -0.00405 -0.01200 -0.01609 1.97701 A89 1.92547 0.00036 0.00036 0.00110 0.00145 1.92691 A90 1.90568 0.00007 -0.00010 -0.00224 -0.00229 1.90338 A91 1.84932 0.00032 0.00003 0.00467 0.00460 1.85391 A92 1.90912 0.00041 0.00274 0.00510 0.00773 1.91685 A93 1.87733 -0.00011 0.00152 0.00451 0.00595 1.88329 A94 1.93529 -0.00025 0.00034 0.00074 0.00108 1.93637 A95 1.92049 0.00033 -0.00048 -0.00004 -0.00052 1.91998 A96 1.94341 -0.00023 -0.00070 0.00089 0.00019 1.94359 A97 1.88945 -0.00002 -0.00044 -0.00102 -0.00145 1.88800 A98 1.88699 0.00010 0.00112 -0.00101 0.00011 1.88710 A99 1.88657 0.00007 0.00018 0.00037 0.00053 1.88710 A100 1.95031 -0.00029 -0.00002 -0.00036 -0.00040 1.94992 A101 1.91858 -0.00011 0.00083 -0.00002 0.00083 1.91941 A102 1.94860 -0.00004 -0.00424 0.00127 -0.00299 1.94561 A103 1.87039 0.00013 -0.00031 -0.00051 -0.00082 1.86957 A104 1.89545 0.00024 0.00158 0.00015 0.00168 1.89714 A105 1.87740 0.00010 0.00247 -0.00062 0.00187 1.87926 A106 1.87412 0.00142 -0.00443 -0.00144 -0.00581 1.86830 A107 1.80772 -0.00015 -0.00037 0.00111 0.00067 1.80839 A108 1.94456 -0.00076 -0.00118 -0.00033 -0.00146 1.94310 A109 2.01452 -0.00112 0.00280 -0.00257 0.00021 2.01473 A110 1.90715 -0.00043 0.00312 0.00257 0.00569 1.91284 A111 1.91399 0.00102 -0.00042 0.00048 0.00008 1.91407 A112 1.91974 -0.00008 0.00129 -0.00133 -0.00006 1.91969 A113 1.85798 0.00006 -0.00065 0.00030 -0.00029 1.85769 A114 1.90862 0.00044 -0.00121 0.00183 0.00058 1.90920 A115 1.95581 -0.00042 0.00131 -0.00450 -0.00320 1.95260 A116 1.90554 0.00029 -0.00184 0.00385 0.00206 1.90760 A117 1.91540 -0.00028 0.00106 -0.00015 0.00090 1.91630 A118 2.04043 0.00038 0.00615 -0.00147 0.00470 2.04513 A119 1.96335 0.00027 -0.00190 0.00047 -0.00147 1.96187 A120 1.96874 -0.00075 -0.00014 0.00133 0.00118 1.96992 A121 1.75294 -0.00006 -0.00066 0.00133 0.00077 1.75371 A122 1.85207 0.00042 -0.00268 0.00066 -0.00202 1.85005 A123 1.86677 -0.00021 -0.00143 -0.00251 -0.00393 1.86285 A124 1.94144 -0.00045 -0.00010 0.00077 0.00064 1.94208 A125 1.89699 0.00013 0.00006 0.00017 0.00022 1.89721 A126 1.90378 0.00008 -0.00057 -0.00190 -0.00249 1.90129 A127 1.80472 0.00041 0.00136 0.00082 0.00239 1.80711 A128 1.98012 -0.00015 0.00012 -0.00007 0.00005 1.98017 A129 1.93385 -0.00002 -0.00085 0.00039 -0.00056 1.93329 A130 2.14990 0.00003 0.00211 0.00042 0.00239 2.15229 A131 2.07395 -0.00030 0.00367 -0.00155 0.00197 2.07593 A132 2.05906 0.00026 -0.00534 0.00122 -0.00427 2.05478 A133 2.13573 0.00022 0.00015 0.00031 0.00045 2.13618 A134 2.13206 0.00034 0.00289 0.00324 0.00612 2.13819 A135 2.01534 -0.00057 -0.00303 -0.00368 -0.00671 2.00863 A136 2.07305 0.00004 -0.00015 0.00004 -0.00012 2.07294 A137 2.13094 -0.00009 -0.00015 -0.00032 -0.00048 2.13046 A138 2.07919 0.00004 0.00030 0.00028 0.00059 2.07978 A139 2.25913 -0.00028 0.00017 0.00121 0.00119 2.26033 A140 1.83196 0.00027 0.00086 -0.00053 0.00052 1.83249 A141 2.19209 0.00001 -0.00095 -0.00068 -0.00172 2.19036 A142 2.30754 -0.00008 0.00067 -0.00085 -0.00021 2.30733 A143 1.94498 0.00010 -0.00073 0.00051 -0.00028 1.94470 A144 2.03067 -0.00002 0.00007 0.00035 0.00049 2.03115 A145 1.98556 -0.00035 -0.00143 -0.00066 -0.00186 1.98370 A146 2.10753 0.00160 0.00276 0.00280 0.00543 2.11296 A147 2.19001 -0.00124 -0.00130 -0.00207 -0.00350 2.18651 A148 2.24428 -0.00007 -0.00138 0.00074 -0.00065 2.24363 A149 2.01836 0.00011 0.00101 -0.00011 0.00090 2.01925 A150 2.02054 -0.00004 0.00036 -0.00062 -0.00025 2.02029 D1 3.01049 0.00001 -0.00687 -0.00185 -0.00872 3.00177 D2 0.92851 0.00011 -0.00603 -0.00126 -0.00730 0.92122 D3 -1.16594 -0.00002 -0.00713 -0.00144 -0.00856 -1.17450 D4 2.57707 0.00100 -0.01418 -0.00278 -0.01703 2.56004 D5 0.68319 0.00044 -0.01212 0.00045 -0.01158 0.67161 D6 -1.54098 0.00080 -0.00999 -0.00214 -0.01215 -1.55314 D7 -0.98916 0.00166 -0.00894 0.00350 -0.00539 -0.99456 D8 0.86539 0.00049 -0.00735 0.00725 -0.00007 0.86532 D9 3.11166 0.00137 -0.01062 0.00728 -0.00342 3.10825 D10 -2.19717 0.00053 0.06146 0.06157 0.12291 -2.07426 D11 2.25956 0.00129 0.06137 0.06208 0.12356 2.38312 D12 0.02767 0.00050 0.06111 0.06110 0.12221 0.14988 D13 -1.76712 0.00138 -0.03587 -0.01390 -0.04996 -1.81708 D14 2.68914 0.00075 -0.03552 -0.01606 -0.05144 2.63770 D15 0.47621 0.00072 -0.03834 -0.01511 -0.05341 0.42280 D16 2.62871 0.00164 -0.01454 0.00618 -0.00823 2.62048 D17 -1.83893 0.00097 -0.01291 0.01024 -0.00278 -1.84171 D18 0.40361 0.00164 -0.01118 0.00845 -0.00275 0.40086 D19 -1.66836 0.00029 -0.01161 0.00947 -0.00226 -1.67062 D20 2.81116 -0.00005 -0.00837 0.00570 -0.00258 2.80858 D21 0.54795 0.00013 -0.00989 0.00745 -0.00242 0.54554 D22 3.01716 0.00030 -0.02219 0.02175 -0.00025 3.01691 D23 -1.41845 0.00025 -0.02009 0.02136 0.00107 -1.41738 D24 0.79396 0.00045 -0.02058 0.02139 0.00081 0.79477 D25 -1.61360 -0.00012 -0.01201 -0.00801 -0.02021 -1.63380 D26 2.82912 0.00002 -0.01339 -0.00541 -0.01864 2.81048 D27 0.61034 -0.00028 -0.01370 -0.00533 -0.01901 0.59133 D28 2.75816 0.00021 0.00418 0.01190 0.01629 2.77445 D29 -1.68569 -0.00007 0.00636 0.01043 0.01660 -1.66908 D30 0.53902 0.00013 0.00571 0.00994 0.01562 0.55464 D31 -3.14152 0.00013 0.00161 -0.00996 -0.00838 3.13329 D32 1.03862 0.00027 0.00030 -0.00902 -0.00869 1.02992 D33 -1.03068 -0.00017 -0.00048 -0.00767 -0.00817 -1.03885 D34 -2.97666 0.00088 0.00502 -0.01591 -0.01083 -2.98750 D35 -0.85952 0.00102 0.00553 -0.01549 -0.01001 -0.86953 D36 1.24175 0.00082 0.00834 -0.01883 -0.01050 1.23125 D37 -1.45193 0.00002 0.00971 0.00781 0.01754 -1.43439 D38 2.85550 -0.00032 0.00790 0.00632 0.01420 2.86970 D39 0.74523 -0.00043 0.00936 0.00688 0.01624 0.76148 D40 -1.83040 0.00031 0.06865 0.01932 0.08800 -1.74240 D41 0.35619 -0.00046 0.05987 0.01702 0.07683 0.43302 D42 2.39066 0.00013 0.06548 0.01965 0.08515 2.47581 D43 1.25822 0.00135 -0.02689 0.00350 -0.02337 1.23485 D44 -3.00969 0.00174 -0.02476 0.00459 -0.02018 -3.02987 D45 -0.89614 0.00111 -0.02817 0.00263 -0.02555 -0.92168 D46 -2.80299 0.00073 -0.00649 0.00540 -0.00112 -2.80411 D47 -0.66373 0.00005 -0.00567 0.00232 -0.00334 -0.66707 D48 1.39245 0.00080 -0.00686 0.00336 -0.00357 1.38888 D49 2.43446 -0.00031 0.01132 -0.00456 0.00674 2.44120 D50 0.31191 0.00021 0.00938 0.00145 0.01081 0.32272 D51 -1.75624 0.00028 0.00911 0.00049 0.00959 -1.74664 D52 -1.85989 0.00049 0.01507 0.03413 0.04918 -1.81070 D53 2.28678 0.00037 0.01527 0.03390 0.04920 2.33598 D54 0.27093 0.00022 0.01632 0.03251 0.04882 0.31975 D55 1.24323 0.00035 0.01496 0.03064 0.04558 1.28881 D56 -0.89328 0.00023 0.01515 0.03042 0.04559 -0.84769 D57 -2.90913 0.00007 0.01621 0.02902 0.04522 -2.86391 D58 -0.00763 -0.00042 -0.00251 0.00149 -0.00104 -0.00867 D59 -3.12392 -0.00020 -0.00238 -0.00283 -0.00519 -3.12910 D60 -3.11078 -0.00028 -0.00239 0.00493 0.00252 -3.10827 D61 0.05611 -0.00006 -0.00226 0.00061 -0.00163 0.05448 D62 1.42080 -0.00004 -0.03235 -0.00605 -0.03840 1.38240 D63 -2.72673 -0.00007 -0.03327 -0.00540 -0.03871 -2.76544 D64 -0.68797 -0.00001 -0.03369 -0.00482 -0.03853 -0.72650 D65 -1.51483 0.00003 -0.01956 -0.00883 -0.02835 -1.54318 D66 0.62083 0.00000 -0.02048 -0.00818 -0.02866 0.59217 D67 2.65959 0.00006 -0.02089 -0.00761 -0.02848 2.63111 D68 0.04965 0.00006 -0.00172 0.00916 0.00741 0.05707 D69 -3.10261 0.00011 0.00256 -0.00438 -0.00185 -3.10447 D70 2.98356 -0.00001 -0.01464 0.01224 -0.00237 2.98118 D71 -0.16871 0.00004 -0.01035 -0.00131 -0.01164 -0.18035 D72 0.04191 -0.00002 0.00402 0.00848 0.01249 0.05441 D73 -3.10302 0.00011 0.00368 0.00701 0.01067 -3.09235 D74 3.10570 -0.00014 -0.00330 -0.00674 -0.01004 3.09567 D75 -0.03923 -0.00002 -0.00365 -0.00821 -0.01186 -0.05109 D76 2.43590 0.00121 0.10526 0.02245 0.12765 2.56355 D77 0.43047 0.00107 0.10707 0.02349 0.13058 0.56104 D78 -1.73580 0.00089 0.10307 0.02267 0.12568 -1.61012 D79 -0.82031 0.00114 0.08542 0.01051 0.09594 -0.72437 D80 -2.82574 0.00100 0.08723 0.01155 0.09886 -2.72688 D81 1.29118 0.00082 0.08323 0.01073 0.09396 1.38514 D82 -0.08030 0.00090 -0.01526 -0.01263 -0.02759 -0.10789 D83 3.06029 0.00048 -0.01362 -0.00980 -0.02309 3.03720 D84 -3.12429 0.00092 0.00185 -0.00244 -0.00063 -3.12492 D85 0.01630 0.00050 0.00349 0.00038 0.00387 0.02017 D86 -3.06411 -0.00070 0.01140 0.00863 0.02043 -3.04368 D87 0.06409 0.00029 0.01431 0.01396 0.02853 0.09263 D88 -0.01500 -0.00078 -0.00433 -0.00107 -0.00543 -0.02043 D89 3.11320 0.00022 -0.00143 0.00426 0.00268 3.11588 D90 -3.13912 -0.00045 -0.00176 0.00479 0.00304 -3.13608 D91 0.00465 -0.00035 -0.00073 -0.00097 -0.00174 0.00290 D92 0.00646 0.00069 0.00312 0.00125 0.00440 0.01087 D93 -3.12100 -0.00039 0.00014 -0.00442 -0.00418 -3.12518 D94 3.13838 0.00028 -0.00159 -0.00115 -0.00277 3.13561 D95 0.00003 0.00016 -0.00126 0.00027 -0.00100 -0.00097 D96 -0.00473 -0.00029 0.00090 -0.00138 -0.00047 -0.00520 D97 3.13326 -0.00011 -0.00210 0.00084 -0.00125 3.13201 D98 -3.13431 -0.00018 0.00099 0.00415 0.00517 -3.12914 D99 0.00848 0.00032 -0.00090 0.00080 -0.00017 0.00831 D100 0.00065 0.00005 0.00019 0.00084 0.00104 0.00169 D101 -3.13734 -0.00012 0.00320 -0.00138 0.00183 -3.13552 D102 -1.00237 0.00036 -0.00757 0.00196 -0.00571 -1.00808 D103 -3.11148 0.00053 -0.00411 0.00314 -0.00090 -3.11238 D104 1.05966 0.00020 -0.00543 -0.00089 -0.00630 1.05336 D105 1.06830 0.00035 -0.00436 -0.00105 -0.00553 1.06277 D106 -1.04081 0.00053 -0.00091 0.00014 -0.00072 -1.04153 D107 3.13033 0.00020 -0.00223 -0.00389 -0.00612 3.12421 D108 -3.06036 0.00042 -0.00975 -0.00026 -0.01009 -3.07045 D109 1.11371 0.00059 -0.00630 0.00092 -0.00528 1.10844 D110 -0.99833 0.00027 -0.00762 -0.00310 -0.01068 -1.00901 D111 -3.10730 0.00042 0.00413 0.00750 0.01165 -3.09565 D112 -1.02970 -0.00023 0.00448 0.00624 0.01073 -1.01897 D113 1.08892 0.00010 0.00522 0.00668 0.01191 1.10084 D114 1.09375 0.00066 0.00100 0.01090 0.01187 1.10561 D115 -3.11183 0.00000 0.00135 0.00964 0.01095 -3.10089 D116 -0.99321 0.00033 0.00209 0.01008 0.01213 -0.98108 D117 -1.02682 0.00072 0.00364 0.00825 0.01191 -1.01490 D118 1.05079 0.00007 0.00399 0.00699 0.01100 1.06178 D119 -3.11377 0.00040 0.00472 0.00743 0.01218 -3.10160 D120 -0.96574 0.00005 0.00732 -0.01065 -0.00331 -0.96905 D121 -3.05559 0.00002 0.00793 -0.00982 -0.00186 -3.05745 D122 1.13614 -0.00013 0.00850 -0.01083 -0.00231 1.13383 D123 1.04965 0.00027 0.01197 -0.01490 -0.00294 1.04671 D124 -1.04021 0.00023 0.01258 -0.01407 -0.00149 -1.04170 D125 -3.13166 0.00008 0.01315 -0.01508 -0.00194 -3.13360 D126 -3.12645 -0.00007 0.01214 -0.01118 0.00094 -3.12551 D127 1.06688 -0.00011 0.01275 -0.01035 0.00239 1.06927 D128 -1.02457 -0.00026 0.01332 -0.01136 0.00194 -1.02263 D129 0.90635 0.00020 0.01369 -0.00457 0.00913 0.91548 D130 2.98072 0.00010 0.01386 -0.00545 0.00840 2.98913 D131 -1.22042 0.00013 0.01482 -0.00542 0.00938 -1.21104 D132 -1.10392 -0.00017 0.01067 -0.00359 0.00709 -1.09684 D133 0.97045 -0.00027 0.01084 -0.00447 0.00636 0.97681 D134 3.05249 -0.00025 0.01180 -0.00444 0.00733 3.05983 D135 3.06482 -0.00001 0.01080 -0.00518 0.00564 3.07046 D136 -1.14399 -0.00011 0.01097 -0.00606 0.00492 -1.13907 D137 0.93805 -0.00009 0.01193 -0.00603 0.00589 0.94394 D138 -0.39613 0.00008 -0.07101 -0.01059 -0.08178 -0.47790 D139 2.72129 -0.00013 -0.07124 -0.00643 -0.07781 2.64349 D140 1.75871 -0.00028 -0.07136 -0.01268 -0.08385 1.67486 D141 -1.40705 -0.00049 -0.07159 -0.00852 -0.07988 -1.48693 D142 -2.42062 -0.00005 -0.07254 -0.00946 -0.08207 -2.50269 D143 0.69680 -0.00025 -0.07277 -0.00530 -0.07810 0.61870 D144 3.07998 -0.00001 -0.00869 0.01309 0.00439 3.08437 D145 0.96886 0.00004 -0.00562 0.01132 0.00570 0.97456 D146 -1.11304 -0.00005 -0.00629 0.01286 0.00657 -1.10647 D147 -1.11372 0.00002 -0.00921 0.01299 0.00377 -1.10995 D148 3.05835 0.00007 -0.00614 0.01122 0.00508 3.06343 D149 0.97645 -0.00001 -0.00681 0.01275 0.00595 0.98240 D150 0.98092 0.00001 -0.00854 0.01227 0.00374 0.98465 D151 -1.13020 0.00006 -0.00546 0.01050 0.00504 -1.12516 D152 3.07108 -0.00002 -0.00613 0.01204 0.00591 3.07699 D153 -3.12337 -0.00010 -0.01183 -0.00071 -0.01252 -3.13589 D154 -1.04298 -0.00010 -0.01439 -0.00201 -0.01637 -1.05935 D155 1.01664 0.00002 -0.01240 0.00279 -0.00964 1.00699 D156 -0.99812 -0.00006 -0.01256 0.00021 -0.01234 -1.01046 D157 1.08226 -0.00007 -0.01512 -0.00109 -0.01619 1.06607 D158 -3.14130 0.00005 -0.01313 0.00371 -0.00946 3.13242 D159 1.08813 -0.00007 -0.01174 -0.00485 -0.01658 1.07156 D160 -3.11467 -0.00008 -0.01431 -0.00615 -0.02043 -3.13510 D161 -1.05505 0.00004 -0.01232 -0.00135 -0.01370 -1.06875 D162 1.01682 0.00122 -0.02636 0.00257 -0.02384 0.99298 D163 3.07992 0.00098 -0.02551 -0.00077 -0.02625 3.05367 D164 -1.07754 0.00055 -0.02454 -0.00126 -0.02580 -1.10335 D165 -1.07643 0.00052 -0.02550 0.00192 -0.02363 -1.10006 D166 0.98668 0.00028 -0.02465 -0.00142 -0.02604 0.96064 D167 3.11240 -0.00015 -0.02368 -0.00191 -0.02559 3.08681 D168 3.09035 0.00083 -0.02828 0.00668 -0.02163 3.06872 D169 -1.12973 0.00059 -0.02743 0.00335 -0.02403 -1.15377 D170 0.99598 0.00016 -0.02645 0.00285 -0.02359 0.97240 D171 2.19059 -0.00026 -0.04922 -0.10106 -0.15025 2.04034 D172 -0.94035 -0.00030 -0.05344 -0.08753 -0.14093 -1.08129 D173 0.06769 -0.00032 -0.04712 -0.09838 -0.14546 -0.07777 D174 -3.06325 -0.00037 -0.05134 -0.08485 -0.13615 3.08379 D175 -1.95129 -0.00056 -0.05007 -0.10859 -0.15873 -2.11002 D176 1.20096 -0.00060 -0.05428 -0.09505 -0.14942 1.05154 D177 2.86236 0.00038 -0.00034 -0.00461 -0.00491 2.85745 D178 0.73334 -0.00011 -0.00081 -0.00536 -0.00615 0.72719 D179 -1.20780 0.00001 0.00177 -0.00335 -0.00155 -1.20935 D180 -1.37766 0.00145 -0.00451 -0.00696 -0.01145 -1.38911 D181 2.77650 0.00095 -0.00497 -0.00771 -0.01269 2.76381 D182 0.83537 0.00107 -0.00239 -0.00570 -0.00810 0.82727 D183 0.78502 0.00086 0.00144 -0.00505 -0.00361 0.78141 D184 -1.34400 0.00037 0.00097 -0.00581 -0.00485 -1.34885 D185 2.99805 0.00049 0.00355 -0.00379 -0.00025 2.99779 D186 -1.86731 -0.00034 -0.00980 -0.00573 -0.01550 -1.88281 D187 0.16578 -0.00016 -0.00894 -0.00472 -0.01362 0.15216 D188 2.26170 0.00001 -0.00902 -0.00376 -0.01274 2.24897 D189 2.31644 -0.00004 -0.01170 -0.00169 -0.01340 2.30304 D190 -1.93365 0.00014 -0.01084 -0.00068 -0.01152 -1.94517 D191 0.16228 0.00031 -0.01093 0.00028 -0.01064 0.15164 D192 0.19638 0.00007 -0.01105 -0.00346 -0.01450 0.18188 D193 2.22948 0.00025 -0.01020 -0.00245 -0.01262 2.21686 D194 -1.95779 0.00042 -0.01028 -0.00149 -0.01173 -1.96952 D195 -0.64717 -0.00069 0.00053 0.00792 0.00844 -0.63873 D196 -2.71144 -0.00045 -0.00020 0.00654 0.00638 -2.70507 D197 1.44449 -0.00051 -0.00077 0.00593 0.00517 1.44966 D198 1.53539 -0.00013 0.00651 0.00725 0.01380 1.54919 D199 -0.52888 0.00011 0.00579 0.00587 0.01174 -0.51714 D200 -2.65613 0.00005 0.00522 0.00526 0.01053 -2.64560 D201 -2.81810 0.00024 0.00299 0.00771 0.01068 -2.80742 D202 1.40081 0.00048 0.00227 0.00633 0.00862 1.40943 D203 -0.72644 0.00041 0.00170 0.00572 0.00742 -0.71902 D204 0.01330 0.00014 0.00203 -0.00341 -0.00143 0.01187 D205 -3.13055 0.00004 0.00095 0.00258 0.00354 -3.12701 D206 -3.13165 0.00027 0.00168 -0.00488 -0.00326 -3.13490 D207 0.00769 0.00017 0.00061 0.00110 0.00171 0.00940 D208 -0.01353 -0.00011 -0.00181 0.00035 -0.00144 -0.01497 D209 3.12985 -0.00003 -0.00097 -0.00441 -0.00540 3.12446 D210 3.12711 -0.00052 -0.00033 0.00304 0.00282 3.12993 D211 -0.01269 -0.00043 0.00052 -0.00172 -0.00113 -0.01382 Item Value Threshold Converged? Maximum Force 0.003111 0.002500 NO RMS Force 0.000539 0.001667 YES Maximum Displacement 0.975919 0.010000 NO RMS Displacement 0.230462 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H36N7O16P3S)] Deg. of freedom 246 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 12.516616 1.364906 1.056471 2 15 0 -0.941214 -3.214707 -2.760285 3 15 0 -3.087861 -3.691904 -0.823420 4 15 0 -6.115234 -0.015466 3.616785 5 8 0 -1.540541 -3.718095 -1.319266 6 8 0 0.487688 -2.674810 -2.302670 7 8 0 -3.048123 -2.442499 0.174617 8 8 0 -5.309711 0.969856 2.638000 9 8 0 -1.811318 -1.886695 -3.071408 10 8 0 -3.121401 -4.939153 0.197734 11 8 0 -5.943606 0.714358 5.042416 12 8 0 -7.646123 0.311682 3.233715 13 8 0 1.395584 0.872142 -0.246101 14 8 0 -5.323975 2.928916 0.829721 15 8 0 -2.857860 0.320275 0.497522 16 8 0 -0.909212 -4.224491 -3.827540 17 8 0 -4.111924 -3.695861 -1.885597 18 8 0 -5.733612 -1.446819 3.568014 19 8 0 3.980861 1.233443 -0.038488 20 8 0 8.825639 -1.461974 2.190374 21 7 0 4.255064 -0.548155 1.354328 22 7 0 8.498695 0.599560 1.287132 23 7 0 -0.602046 5.331624 -3.503972 24 7 0 -2.377519 2.389203 -0.415663 25 7 0 -0.538844 2.927381 -1.615986 26 7 0 -2.781979 5.656497 -2.771116 27 7 0 -3.856672 4.218546 -1.161918 28 6 0 2.106595 -1.346675 -1.055635 29 6 0 2.133213 -0.282980 0.096164 30 6 0 10.889655 0.614399 0.607767 31 6 0 0.612710 -1.642560 -1.284401 32 6 0 9.831968 1.086347 1.613685 33 6 0 5.598068 -0.186067 1.789193 34 6 0 -4.251352 -1.656966 0.341213 35 6 0 6.692388 -1.045381 1.129102 36 6 0 2.733297 -0.779466 -2.342050 37 6 0 2.827967 -2.640061 -0.631537 38 6 0 -3.152527 1.703822 0.608986 39 6 0 -3.907074 -0.419380 1.150825 40 6 0 -4.686603 1.764368 0.432397 41 6 0 -5.113666 0.545356 1.272074 42 6 0 3.551366 0.194271 0.465409 43 6 0 8.105693 -0.678729 1.584783 44 6 0 -1.636628 4.946528 -2.725961 45 6 0 -2.704303 3.522399 -1.136228 46 6 0 -1.556763 3.824376 -1.875502 47 6 0 -1.058549 2.099164 -0.742837 48 6 0 -3.800704 5.260572 -2.001259 49 1 0 13.256793 0.663804 0.172123 50 1 0 -2.310318 -2.012250 -3.895650 51 1 0 -3.444520 -5.735956 -0.255784 52 1 0 -5.177732 0.355630 5.520103 53 1 0 -8.226883 -0.421705 3.496177 54 1 0 2.066886 1.525586 -0.533532 55 1 0 -5.056356 3.605881 0.163906 56 1 0 3.845446 -1.404215 1.700955 57 1 0 7.925600 1.155240 0.667084 58 1 0 -0.690069 6.165323 -4.064053 59 1 0 0.276736 4.840041 -3.457386 60 1 0 1.659969 -0.730318 0.982594 61 1 0 10.960818 -0.474576 0.651463 62 1 0 10.611648 0.918565 -0.406164 63 1 0 0.143894 -2.008351 -0.364347 64 1 0 0.086015 -0.749692 -1.625279 65 1 0 9.794554 2.180236 1.649179 66 1 0 10.087679 0.720026 2.610940 67 1 0 5.654785 -0.279942 2.879442 68 1 0 5.717969 0.869881 1.540829 69 1 0 -4.643179 -1.391258 -0.644565 70 1 0 -4.995295 -2.238788 0.894136 71 1 0 6.553722 -2.099572 1.382497 72 1 0 6.615656 -0.947484 0.037807 73 1 0 2.444966 -3.024812 0.324146 74 1 0 2.237559 0.149041 -2.642366 75 1 0 2.630260 -1.500398 -3.157779 76 1 0 3.799282 -0.568144 -2.206822 77 1 0 2.666927 -3.419944 -1.380016 78 1 0 3.907616 -2.485157 -0.540038 79 1 0 -2.878287 2.092822 1.601113 80 1 0 -3.572132 -0.721209 2.148143 81 1 0 -4.881644 1.507405 -0.622670 82 1 0 -6.049091 0.122384 0.894032 83 1 0 -0.543485 1.262570 -0.292854 84 1 0 -4.701340 5.867195 -2.062198 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0593233 0.0210253 0.0193920 808 basis functions, 1584 primitive gaussians, 808 cartesian basis functions 200 alpha electrons 200 beta electrons nuclear repulsion energy 7543.3716996388 Hartrees. NAtoms= 84 NActive= 84 NUniq= 84 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) (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) (A) (A) (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= 9.98D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -3831.27410454 A.U. after 14 cycles Convg = 0.8604D-08 -V/T = 2.0071 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.062435389 RMS 0.007389558 Step number 27 out of a maximum of 457 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-4.15D+00 RLast= 6.03D-01 DXMaxT set to 3.54D-01 Eigenvalues --- 0.00115 0.00208 0.00232 0.00245 0.00259 Eigenvalues --- 0.00293 0.00347 0.00451 0.00499 0.00692 Eigenvalues --- 0.00768 0.01046 0.01227 0.01601 0.01711 Eigenvalues --- 0.01846 0.01883 0.01898 0.02101 0.02163 Eigenvalues --- 0.02168 0.02201 0.02223 0.02246 0.02321 Eigenvalues --- 0.02334 0.02382 0.02387 0.02438 0.02459 Eigenvalues --- 0.02529 0.02741 0.02763 0.02874 0.02904 Eigenvalues --- 0.02915 0.02995 0.03094 0.03306 0.03735 Eigenvalues --- 0.03767 0.04248 0.04396 0.04404 0.04456 Eigenvalues --- 0.04570 0.04843 0.04971 0.05053 0.05060 Eigenvalues --- 0.05109 0.05130 0.05232 0.05334 0.05385 Eigenvalues --- 0.05391 0.05431 0.05439 0.05450 0.05478 Eigenvalues --- 0.05483 0.05504 0.05519 0.05548 0.05558 Eigenvalues --- 0.05593 0.05640 0.05690 0.05767 0.05777 Eigenvalues --- 0.05856 0.06036 0.06415 0.06482 0.06597 Eigenvalues --- 0.06892 0.07390 0.07648 0.08869 0.09014 Eigenvalues --- 0.09737 0.09802 0.09950 0.10219 0.10665 Eigenvalues --- 0.10899 0.11656 0.11899 0.12962 0.12995 Eigenvalues --- 0.13037 0.13448 0.13542 0.13971 0.14031 Eigenvalues --- 0.14121 0.14152 0.14174 0.14292 0.15002 Eigenvalues --- 0.15256 0.15336 0.15646 0.15731 0.15796 Eigenvalues --- 0.15915 0.15988 0.15997 0.16000 0.16000 Eigenvalues --- 0.16001 0.16002 0.16005 0.16006 0.16017 Eigenvalues --- 0.16029 0.16064 0.16156 0.16212 0.16385 Eigenvalues --- 0.16530 0.16684 0.17207 0.17298 0.17788 Eigenvalues --- 0.18204 0.18923 0.19911 0.20472 0.20605 Eigenvalues --- 0.21210 0.21569 0.21643 0.21754 0.21773 Eigenvalues --- 0.21970 0.21983 0.22022 0.22060 0.22109 Eigenvalues --- 0.22147 0.22345 0.23253 0.23467 0.23845 Eigenvalues --- 0.24015 0.24226 0.24809 0.24887 0.24935 Eigenvalues --- 0.24993 0.25005 0.25026 0.25079 0.25188 Eigenvalues --- 0.25293 0.25492 0.25988 0.26152 0.26315 Eigenvalues --- 0.26653 0.26750 0.27104 0.27203 0.27614 Eigenvalues --- 0.28037 0.28556 0.29987 0.33511 0.33861 Eigenvalues --- 0.33943 0.34031 0.34103 0.34147 0.34198 Eigenvalues --- 0.34213 0.34268 0.34293 0.34299 0.34339 Eigenvalues --- 0.34432 0.34459 0.34487 0.34527 0.34567 Eigenvalues --- 0.34575 0.34629 0.34675 0.34751 0.35038 Eigenvalues --- 0.35324 0.36029 0.36675 0.37009 0.38617 Eigenvalues --- 0.39193 0.39633 0.40121 0.41047 0.42046 Eigenvalues --- 0.43108 0.43528 0.44109 0.44442 0.47036 Eigenvalues --- 0.47969 0.49425 0.50090 0.50628 0.50966 Eigenvalues --- 0.51385 0.51646 0.52022 0.52930 0.53386 Eigenvalues --- 0.54818 0.55474 0.56321 0.57966 0.58980 Eigenvalues --- 0.61091 0.61148 0.61877 0.64065 0.64606 Eigenvalues --- 0.65555 0.69582 0.70795 0.76563 0.76795 Eigenvalues --- 0.77047 0.79660 0.89437 0.93238 0.93586 Eigenvalues --- 0.94228 0.95502 0.97674 0.98772 0.99193 Eigenvalues --- 0.99528 1.00552 1.00947 1.01380 1.02209 Eigenvalues --- 3.983291000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: -0.02179 1.80202 -0.78023 Cosine: 0.961 > 0.840 Length: 0.718 GDIIS step was calculated using 3 of the last 26 vectors. Iteration 1 RMS(Cart)= 0.10556129 RMS(Int)= 0.00053571 Iteration 2 RMS(Cart)= 0.00243229 RMS(Int)= 0.00002434 Iteration 3 RMS(Cart)= 0.00000112 RMS(Int)= 0.00002433 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002433 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.49042 -0.00003 -0.00000 -0.00007 -0.00008 3.49034 R2 2.55041 -0.00006 0.00003 -0.00009 -0.00007 2.55035 R3 3.09888 0.00139 -0.00047 0.00071 0.00025 3.09913 R4 3.01331 0.00403 0.00282 -0.00280 0.00002 3.01333 R5 3.05733 -0.00159 0.00146 -0.00156 -0.00010 3.05722 R6 2.77714 0.00046 -0.00029 0.00025 -0.00004 2.77710 R7 3.07088 0.00830 0.00085 -0.00144 -0.00059 3.07029 R8 3.02278 0.00188 0.00021 -0.00006 0.00014 3.02292 R9 3.04680 -0.00127 0.00187 -0.00218 -0.00030 3.04650 R10 2.78819 0.00112 -0.00069 0.00092 0.00023 2.78842 R11 3.03402 -0.00065 0.00113 -0.00168 -0.00055 3.03347 R12 3.04388 -0.00128 0.00116 -0.00148 -0.00032 3.04356 R13 3.04556 -0.00091 0.00191 -0.00189 0.00002 3.04558 R14 2.80087 0.00039 -0.00066 0.00093 0.00027 2.80114 R15 2.75021 -0.00273 0.00084 -0.00130 -0.00046 2.74975 R16 2.73363 0.00918 0.00065 -0.00023 0.00043 2.73405 R17 2.72828 -0.00037 0.00130 -0.00163 -0.00033 2.72794 R18 1.83619 0.00056 0.00014 -0.00037 -0.00024 1.83595 R19 1.83700 0.00049 0.00007 -0.00039 -0.00032 1.83668 R20 1.83550 0.00030 0.00022 -0.00048 -0.00027 1.83523 R21 1.83608 0.00032 0.00015 -0.00046 -0.00031 1.83576 R22 2.66950 -0.00624 -0.00139 0.00037 -0.00102 2.66848 R23 1.85179 -0.00007 -0.00002 -0.00015 -0.00017 1.85162 R24 2.61867 0.00120 0.00087 -0.00051 0.00036 2.61903 R25 1.86424 0.00075 -0.00521 0.00539 0.00018 1.86442 R26 2.68145 0.00994 0.00009 0.00049 0.00062 2.68207 R27 2.72196 0.00341 -0.00015 0.00032 0.00016 2.72211 R28 2.32848 0.00009 0.00001 0.00005 0.00006 2.32853 R29 2.31330 0.00002 -0.00030 0.00048 0.00018 2.31348 R30 2.75399 0.00029 -0.00001 -0.00073 -0.00073 2.75326 R31 2.56096 0.00076 -0.00030 0.00032 0.00001 2.56097 R32 1.90925 0.00036 -0.00037 0.00042 0.00006 1.90931 R33 2.75227 0.00037 -0.00052 -0.00005 -0.00057 2.75170 R34 2.58904 0.00048 -0.00027 0.00045 0.00018 2.58922 R35 1.91010 0.00032 -0.00041 0.00064 0.00023 1.91033 R36 2.55215 0.00050 0.00017 -0.00016 0.00001 2.55216 R37 1.90525 0.00012 0.00015 -0.00028 -0.00013 1.90512 R38 1.90486 0.00002 0.00017 -0.00030 -0.00013 1.90473 R39 2.75167 -0.00219 -0.00248 0.00280 0.00033 2.75200 R40 2.61175 0.00037 0.00139 -0.00136 0.00006 2.61181 R41 2.62587 -0.00671 -0.00120 0.00127 0.00010 2.62597 R42 2.61036 0.00027 0.00063 -0.00103 -0.00044 2.60992 R43 2.47722 0.00079 -0.00150 0.00160 0.00009 2.47731 R44 2.54792 0.00007 -0.00025 -0.00003 -0.00029 2.54764 R45 2.52633 0.00020 0.00073 -0.00076 -0.00004 2.52629 R46 2.54464 -0.00035 -0.00015 -0.00041 -0.00055 2.54408 R47 2.53071 -0.00017 0.00021 -0.00044 -0.00024 2.53047 R48 2.96320 -0.00197 0.00136 -0.00173 -0.00037 2.96283 R49 2.91016 0.00661 0.00057 -0.00117 -0.00060 2.90956 R50 2.90880 -0.00040 -0.00004 -0.00019 -0.00023 2.90857 R51 2.91109 -0.00042 0.00069 -0.00106 -0.00037 2.91072 R52 2.91243 0.00029 0.00377 -0.00505 -0.00129 2.91114 R53 2.07855 -0.00000 0.00156 -0.00141 0.00015 2.07870 R54 2.89893 -0.00000 0.00009 -0.00001 0.00008 2.89902 R55 2.06391 -0.00006 0.00033 -0.00042 -0.00009 2.06382 R56 2.06824 -0.00002 0.00012 -0.00011 0.00002 2.06826 R57 2.07017 0.00022 -0.00014 0.00025 0.00011 2.07028 R58 2.06216 0.00006 -0.00066 0.00026 -0.00040 2.06176 R59 2.06945 -0.00007 0.00036 -0.00039 -0.00003 2.06942 R60 2.06499 0.00007 -0.00018 0.00022 0.00003 2.06503 R61 2.91023 -0.00007 0.00000 0.00024 0.00025 2.91047 R62 2.07067 0.00001 0.00034 -0.00026 0.00007 2.07074 R63 2.06239 0.00005 0.00005 -0.00007 -0.00002 2.06237 R64 2.86941 0.00068 -0.00048 0.00066 0.00018 2.86959 R65 2.06654 0.00013 -0.00026 0.00020 -0.00006 2.06648 R66 2.06810 0.00028 -0.00033 0.00036 0.00003 2.06813 R67 2.89042 0.00002 0.00066 -0.00161 -0.00096 2.88946 R68 2.06556 0.00014 0.00029 -0.00025 0.00004 2.06560 R69 2.07560 -0.00030 0.00009 -0.00034 -0.00025 2.07535 R70 2.06843 -0.00007 -0.00005 -0.00009 -0.00014 2.06828 R71 2.06644 0.00020 -0.00037 0.00085 0.00049 2.06693 R72 2.06946 -0.00017 0.00052 -0.00052 -0.00000 2.06946 R73 2.07703 0.00011 -0.00002 -0.00020 -0.00021 2.07681 R74 2.06523 0.00015 -0.00000 0.00006 0.00006 2.06529 R75 2.06837 -0.00016 -0.00029 0.00058 0.00029 2.06867 R76 2.92037 -0.00404 -0.00204 0.00362 0.00162 2.92199 R77 2.07942 -0.00010 0.00028 -0.00028 0.00000 2.07943 R78 2.92833 0.00042 0.00026 0.00018 0.00039 2.92873 R79 2.06831 0.00003 0.00011 -0.00046 -0.00035 2.06795 R80 2.91130 -0.00750 0.00065 -0.00024 0.00041 2.91172 R81 2.08491 0.00006 -0.00198 0.00204 0.00006 2.08497 R82 2.06736 0.00003 -0.00006 0.00016 0.00010 2.06746 R83 2.66504 -0.00011 0.00021 0.00005 0.00027 2.66531 R84 2.64195 -0.00117 0.00058 -0.00041 0.00016 2.64211 R85 2.04201 -0.00420 -0.00073 0.00063 -0.00010 2.04191 R86 2.05525 0.00002 0.00038 -0.00057 -0.00019 2.05505 A1 1.68386 -0.00011 0.00071 -0.00136 -0.00064 1.68322 A2 1.75102 0.00068 -0.00012 0.00293 0.00282 1.75384 A3 1.79713 -0.00208 -0.00237 0.00130 -0.00108 1.79605 A4 2.02106 -0.00020 0.00240 -0.00307 -0.00067 2.02039 A5 1.83299 0.02228 0.00321 -0.00307 0.00014 1.83313 A6 2.00595 -0.01917 -0.00372 0.00328 -0.00044 2.00550 A7 2.02202 0.00146 0.00071 -0.00111 -0.00040 2.02162 A8 1.75109 0.04313 -0.00209 0.00712 0.00503 1.75612 A9 1.77276 -0.02425 -0.00238 0.00069 -0.00169 1.77107 A10 2.02770 0.00016 0.00310 -0.00385 -0.00076 2.02694 A11 1.78194 0.00119 0.00077 -0.00151 -0.00073 1.78121 A12 2.05840 -0.01953 0.00104 -0.00193 -0.00090 2.05750 A13 2.02577 0.00276 -0.00112 0.00064 -0.00049 2.02528 A14 1.78037 -0.00014 -0.00050 -0.00000 -0.00050 1.77987 A15 1.77940 0.00001 0.00007 -0.00095 -0.00088 1.77852 A16 2.03021 -0.00012 0.00156 -0.00026 0.00130 2.03152 A17 1.79221 -0.00000 0.00009 -0.00012 -0.00003 1.79218 A18 2.02556 0.00003 0.00055 -0.00091 -0.00035 2.02521 A19 2.01838 0.00020 -0.00183 0.00205 0.00022 2.01860 A20 2.22835 0.02127 0.00839 -0.01430 -0.00591 2.22244 A21 2.11522 0.06244 -0.00106 0.00479 0.00374 2.11896 A22 2.06615 -0.05388 0.00091 -0.00441 -0.00350 2.06265 A23 2.05382 0.00084 0.00047 0.00097 0.00144 2.05526 A24 1.91055 0.00059 0.00029 0.00032 0.00060 1.91115 A25 1.92359 0.00012 -0.00068 0.00141 0.00073 1.92432 A26 1.93045 0.00010 0.00054 -0.00036 0.00018 1.93063 A27 1.92874 0.00007 -0.00142 0.00166 0.00024 1.92899 A28 1.83240 0.00387 -0.00362 0.00695 0.00333 1.83573 A29 1.83216 -0.00004 0.00130 0.00070 0.00199 1.83415 A30 1.88999 -0.00548 -0.00200 0.00263 0.00048 1.89047 A31 2.13901 0.00008 -0.00007 0.00005 -0.00002 2.13899 A32 2.07346 -0.00015 -0.00022 0.00011 -0.00010 2.07336 A33 2.06997 0.00006 0.00041 -0.00036 0.00006 2.07002 A34 2.12436 -0.00003 0.00162 -0.00085 0.00080 2.12516 A35 2.06330 0.00007 0.00029 -0.00023 0.00008 2.06338 A36 2.07551 -0.00002 0.00081 -0.00178 -0.00095 2.07456 A37 2.08165 -0.00007 0.00007 -0.00007 -0.00006 2.08159 A38 2.09689 0.00004 0.00078 -0.00079 -0.00008 2.09681 A39 2.10024 0.00001 0.00005 -0.00026 -0.00028 2.09995 A40 2.24844 -0.00500 0.00182 -0.00058 0.00102 2.24946 A41 2.18052 0.00462 -0.00018 -0.00095 -0.00135 2.17917 A42 1.84712 0.00041 -0.00052 0.00007 -0.00054 1.84658 A43 1.81652 -0.00073 -0.00080 0.00085 0.00004 1.81656 A44 2.06245 0.00011 0.00006 -0.00038 -0.00033 2.06212 A45 1.95892 -0.00033 -0.00127 0.00197 0.00072 1.95964 A46 1.82959 0.00775 -0.00132 0.00468 0.00335 1.83294 A47 1.93585 -0.00104 -0.00219 0.00336 0.00118 1.93703 A48 1.93839 -0.00422 0.00442 -0.00537 -0.00095 1.93744 A49 1.91942 -0.00224 0.00168 -0.00393 -0.00225 1.91717 A50 1.91117 -0.00341 -0.00355 0.00343 -0.00012 1.91105 A51 1.92710 0.00319 0.00081 -0.00187 -0.00106 1.92604 A52 1.94750 0.00154 -0.00356 0.00506 0.00151 1.94901 A53 1.86013 -0.00113 0.00129 -0.00271 -0.00142 1.85871 A54 1.87880 0.00024 0.00330 -0.00324 0.00006 1.87886 A55 1.98413 -0.00104 0.00767 -0.00905 -0.00139 1.98275 A56 1.88470 0.00003 -0.00129 0.00151 0.00021 1.88491 A57 1.90579 0.00041 -0.00768 0.00880 0.00111 1.90690 A58 1.89971 -0.00017 -0.00016 0.00075 0.00059 1.90030 A59 1.91561 0.00009 -0.00043 0.00074 0.00031 1.91592 A60 1.91333 0.00001 -0.00026 0.00034 0.00007 1.91340 A61 1.90227 0.00000 0.00161 -0.00225 -0.00063 1.90164 A62 1.92500 0.00005 0.00029 -0.00063 -0.00034 1.92466 A63 1.90786 0.00001 -0.00104 0.00104 0.00001 1.90786 A64 1.90027 -0.02836 0.00110 -0.00534 -0.00425 1.89603 A65 1.89023 0.00737 0.00069 0.00192 0.00262 1.89285 A66 1.89686 0.01096 -0.00025 -0.00132 -0.00158 1.89528 A67 1.93321 0.00279 -0.00227 0.00497 0.00271 1.93592 A68 1.93628 0.00997 0.00053 -0.00089 -0.00036 1.93592 A69 1.90604 -0.00263 0.00024 0.00059 0.00083 1.90687 A70 1.96202 -0.00010 0.00017 -0.00117 -0.00100 1.96102 A71 1.88583 0.00003 0.00116 -0.00065 0.00051 1.88634 A72 1.88262 -0.00002 -0.00200 0.00290 0.00089 1.88351 A73 1.93063 0.00000 -0.00033 0.00002 -0.00031 1.93032 A74 1.91129 0.00011 0.00092 -0.00086 0.00006 1.91134 A75 1.88943 -0.00002 0.00004 -0.00013 -0.00010 1.88934 A76 1.96958 -0.00042 0.00018 -0.00126 -0.00109 1.96849 A77 1.90002 -0.00005 -0.00052 0.00090 0.00038 1.90040 A78 1.84806 0.00063 -0.00159 0.00388 0.00230 1.85036 A79 1.91972 0.00034 -0.00099 0.00172 0.00073 1.92045 A80 1.94364 -0.00057 0.00235 -0.00487 -0.00254 1.94111 A81 1.87930 0.00009 0.00055 -0.00020 0.00035 1.87965 A82 1.89168 0.04255 -0.00243 0.00795 0.00551 1.89720 A83 1.90303 -0.00446 0.00005 0.00079 0.00083 1.90386 A84 1.91231 -0.02214 0.00006 -0.00347 -0.00341 1.90890 A85 1.94318 -0.01299 -0.00184 0.00135 -0.00049 1.94269 A86 1.89447 -0.00671 0.00352 -0.00610 -0.00258 1.89189 A87 1.91882 0.00388 0.00062 -0.00050 0.00012 1.91894 A88 1.97701 -0.00121 0.00717 -0.01151 -0.00435 1.97266 A89 1.92691 0.00021 -0.00179 0.00223 0.00043 1.92734 A90 1.90338 0.00023 0.00146 -0.00237 -0.00090 1.90249 A91 1.85391 0.00056 -0.00260 0.00542 0.00278 1.85669 A92 1.91685 0.00042 -0.00242 0.00331 0.00087 1.91772 A93 1.88329 -0.00016 -0.00228 0.00382 0.00151 1.88480 A94 1.93637 -0.00033 -0.00045 0.00033 -0.00012 1.93625 A95 1.91998 0.00016 0.00048 0.00010 0.00058 1.92056 A96 1.94359 -0.00011 -0.00113 0.00136 0.00023 1.94383 A97 1.88800 0.00006 0.00200 -0.00348 -0.00148 1.88652 A98 1.88710 0.00012 0.00038 -0.00036 0.00003 1.88712 A99 1.88710 0.00012 -0.00122 0.00194 0.00073 1.88783 A100 1.94992 -0.00002 0.00141 -0.00256 -0.00115 1.94877 A101 1.91941 -0.00011 -0.00189 0.00331 0.00141 1.92082 A102 1.94561 0.00023 0.00205 -0.00306 -0.00101 1.94460 A103 1.86957 0.00010 -0.00037 0.00080 0.00042 1.86999 A104 1.89714 -0.00026 0.00045 -0.00022 0.00023 1.89737 A105 1.87926 0.00006 -0.00184 0.00202 0.00018 1.87944 A106 1.86830 0.00887 0.00324 -0.00461 -0.00136 1.86694 A107 1.80839 0.00242 -0.00112 0.00187 0.00071 1.80910 A108 1.94310 -0.00282 0.00239 -0.00402 -0.00162 1.94148 A109 2.01473 -0.01529 -0.00087 0.00510 0.00426 2.01899 A110 1.91284 0.00352 -0.00249 0.00071 -0.00178 1.91106 A111 1.91407 0.00327 -0.00074 0.00050 -0.00025 1.91382 A112 1.91969 0.00569 -0.00263 0.00631 0.00373 1.92341 A113 1.85769 -0.00089 0.00018 -0.00040 -0.00035 1.85734 A114 1.90920 0.00308 -0.00014 0.00014 0.00003 1.90923 A115 1.95260 -0.00999 0.00312 -0.00410 -0.00094 1.95167 A116 1.90760 0.00358 -0.00053 -0.00094 -0.00150 1.90610 A117 1.91630 -0.00136 -0.00003 -0.00090 -0.00092 1.91538 A118 2.04513 -0.00010 -0.00514 0.00689 0.00179 2.04691 A119 1.96187 -0.00055 0.00062 -0.00334 -0.00268 1.95919 A120 1.96992 -0.00033 0.00031 0.00009 0.00039 1.97031 A121 1.75371 -0.00045 0.00007 0.00059 0.00059 1.75430 A122 1.85005 0.00026 0.00066 -0.00080 -0.00012 1.84992 A123 1.86285 0.00133 0.00419 -0.00419 0.00002 1.86286 A124 1.94208 -0.00176 0.00181 -0.00249 -0.00064 1.94144 A125 1.89721 -0.00205 -0.00032 -0.00109 -0.00138 1.89583 A126 1.90129 0.00099 0.00000 -0.00105 -0.00108 1.90020 A127 1.80711 0.00442 -0.00077 0.00267 0.00176 1.80887 A128 1.98017 -0.00104 0.00111 -0.00037 0.00080 1.98097 A129 1.93329 -0.00057 -0.00194 0.00249 0.00059 1.93388 A130 2.15229 -0.00004 -0.00298 0.00415 0.00117 2.15346 A131 2.07593 -0.00036 -0.00067 0.00046 -0.00021 2.07571 A132 2.05478 0.00040 0.00359 -0.00450 -0.00090 2.05388 A133 2.13618 0.00040 -0.00038 0.00135 0.00097 2.13715 A134 2.13819 -0.00015 -0.00216 0.00343 0.00127 2.13946 A135 2.00863 -0.00025 0.00265 -0.00492 -0.00226 2.00637 A136 2.07294 0.00009 -0.00008 0.00008 -0.00000 2.07294 A137 2.13046 0.00017 0.00036 -0.00034 0.00001 2.13047 A138 2.07978 -0.00025 -0.00027 0.00026 -0.00001 2.07977 A139 2.26033 -0.00087 -0.00038 0.00097 0.00054 2.26087 A140 1.83249 0.00015 -0.00067 0.00099 0.00037 1.83286 A141 2.19036 0.00072 0.00107 -0.00196 -0.00091 2.18946 A142 2.30733 0.00116 -0.00002 -0.00024 -0.00028 2.30705 A143 1.94470 -0.00109 0.00031 -0.00048 -0.00018 1.94452 A144 2.03115 -0.00007 -0.00027 0.00072 0.00046 2.03161 A145 1.98370 0.00126 0.00179 -0.00160 0.00025 1.98395 A146 2.11296 -0.00054 -0.00690 0.00895 0.00203 2.11500 A147 2.18651 -0.00072 0.00505 -0.00733 -0.00230 2.18421 A148 2.24363 -0.00018 0.00070 -0.00063 0.00007 2.24370 A149 2.01925 0.00012 -0.00102 0.00090 -0.00012 2.01914 A150 2.02029 0.00007 0.00032 -0.00029 0.00003 2.02032 D1 3.00177 0.00002 0.00729 -0.00306 0.00422 3.00599 D2 0.92122 0.00006 0.00568 -0.00122 0.00446 0.92567 D3 -1.17450 -0.00002 0.00738 -0.00317 0.00422 -1.17029 D4 2.56004 0.04572 0.01332 -0.00685 0.00647 2.56651 D5 0.67161 0.02245 0.01058 -0.00483 0.00576 0.67737 D6 -1.55314 0.02233 0.00994 -0.00239 0.00755 -1.54558 D7 -0.99456 0.00144 0.00346 0.00352 0.00698 -0.98757 D8 0.86532 0.00546 0.00174 0.00506 0.00681 0.87213 D9 3.10825 0.01170 0.00262 0.00347 0.00609 3.11434 D10 -2.07426 0.00350 -0.06866 0.08792 0.01925 -2.05501 D11 2.38312 -0.00339 -0.06874 0.08526 0.01653 2.39965 D12 0.14988 0.00257 -0.06696 0.08424 0.01728 0.16716 D13 -1.81708 0.01497 0.03480 -0.03573 -0.00094 -1.81802 D14 2.63770 0.00839 0.03508 -0.03616 -0.00106 2.63664 D15 0.42280 0.02340 0.03642 -0.03509 0.00132 0.42412 D16 2.62048 0.03443 0.02106 -0.00792 0.01314 2.63362 D17 -1.84171 0.02078 0.01819 -0.00566 0.01253 -1.82918 D18 0.40086 0.01188 0.01808 -0.00744 0.01064 0.41150 D19 -1.67062 0.01880 0.00889 -0.00299 0.00590 -1.66472 D20 2.80858 -0.02051 0.01154 -0.01030 0.00124 2.80982 D21 0.54554 0.00215 0.01032 -0.00698 0.00334 0.54888 D22 3.01691 0.00018 0.02284 -0.01531 0.00753 3.02444 D23 -1.41738 0.00014 0.02282 -0.01571 0.00711 -1.41027 D24 0.79477 0.00033 0.02152 -0.01398 0.00754 0.80231 D25 -1.63380 -0.00004 0.01377 -0.01576 -0.00199 -1.63580 D26 2.81048 -0.00001 0.01381 -0.01472 -0.00090 2.80957 D27 0.59133 -0.00029 0.01574 -0.01668 -0.00094 0.59039 D28 2.77445 0.00011 -0.00490 0.00892 0.00402 2.77847 D29 -1.66908 -0.00004 -0.00538 0.00860 0.00322 -1.66586 D30 0.55464 0.00013 -0.00578 0.00868 0.00289 0.55753 D31 3.13329 -0.00897 0.00016 0.00848 0.00864 -3.14125 D32 1.02992 -0.00009 0.00185 0.00446 0.00631 1.03623 D33 -1.03885 -0.00725 0.00132 0.00341 0.00473 -1.03412 D34 -2.98750 0.00632 -0.00611 -0.00467 -0.01078 -2.99828 D35 -0.86953 0.01365 -0.00979 0.00227 -0.00752 -0.87706 D36 1.23125 0.00220 -0.00896 0.00002 -0.00894 1.22231 D37 -1.43439 0.00123 0.00499 0.00153 0.00646 -1.42793 D38 2.86970 -0.00195 0.00513 0.00029 0.00549 2.87519 D39 0.76148 -0.00062 0.00770 -0.00145 0.00625 0.76772 D40 -1.74240 0.00061 -0.07043 0.05141 -0.01902 -1.76142 D41 0.43302 -0.00048 -0.06223 0.04145 -0.02077 0.41225 D42 2.47581 -0.00046 -0.06885 0.04867 -0.02018 2.45563 D43 1.23485 0.00045 0.01066 -0.00565 0.00504 1.23989 D44 -3.02987 -0.00064 0.00762 -0.00258 0.00501 -3.02486 D45 -0.92168 0.00046 0.01380 -0.01045 0.00335 -0.91834 D46 -2.80411 0.01182 -0.00772 0.00340 -0.00429 -2.80840 D47 -0.66707 -0.00026 -0.00774 0.00802 0.00032 -0.66675 D48 1.38888 0.00361 -0.00811 0.00774 -0.00035 1.38853 D49 2.44120 -0.00900 0.01076 -0.00624 0.00452 2.44572 D50 0.32272 0.00035 0.00840 -0.00463 0.00375 0.32647 D51 -1.74664 0.00084 0.00841 -0.00341 0.00501 -1.74163 D52 -1.81070 0.00065 -0.02589 0.03928 0.01338 -1.79732 D53 2.33598 0.00053 -0.02438 0.03729 0.01291 2.34888 D54 0.31975 0.00012 -0.02397 0.03510 0.01113 0.33089 D55 1.28881 0.00041 -0.02219 0.03358 0.01139 1.30021 D56 -0.84769 0.00029 -0.02068 0.03160 0.01092 -0.83677 D57 -2.86391 -0.00012 -0.02027 0.02941 0.00914 -2.85477 D58 -0.00867 -0.00043 0.00647 -0.00774 -0.00127 -0.00994 D59 -3.12910 -0.00020 0.00974 -0.01397 -0.00424 -3.13334 D60 -3.10827 -0.00018 0.00279 -0.00207 0.00072 -3.10755 D61 0.05448 0.00004 0.00605 -0.00830 -0.00225 0.05223 D62 1.38240 0.00017 0.03414 -0.03501 -0.00087 1.38153 D63 -2.76544 0.00013 0.03464 -0.03619 -0.00155 -2.76698 D64 -0.72650 0.00011 0.03423 -0.03516 -0.00092 -0.72742 D65 -1.54318 0.00003 0.01919 -0.01956 -0.00037 -1.54355 D66 0.59217 -0.00001 0.01969 -0.02073 -0.00105 0.59112 D67 2.63111 -0.00003 0.01928 -0.01970 -0.00042 2.63068 D68 0.05707 0.00007 -0.01297 0.01976 0.00679 0.06385 D69 -3.10447 -0.00015 -0.00657 0.01236 0.00580 -3.09867 D70 2.98118 0.00022 0.00204 0.00439 0.00641 2.98760 D71 -0.18035 0.00000 0.00844 -0.00301 0.00543 -0.17492 D72 0.05441 0.00002 -0.00452 0.00682 0.00229 0.05670 D73 -3.09235 0.00006 -0.00404 0.00701 0.00297 -3.08938 D74 3.09567 -0.00010 0.00342 -0.00595 -0.00253 3.09314 D75 -0.05109 -0.00006 0.00391 -0.00576 -0.00185 -0.05294 D76 2.56355 -0.00112 -0.09012 0.10496 0.01482 2.57838 D77 0.56104 -0.00151 -0.09039 0.10287 0.01248 0.57352 D78 -1.61012 0.00279 -0.08670 0.09776 0.01105 -1.59907 D79 -0.72437 -0.00075 -0.08386 0.08997 0.00610 -0.71826 D80 -2.72688 -0.00114 -0.08413 0.08788 0.00376 -2.72312 D81 1.38514 0.00316 -0.08045 0.08277 0.00233 1.38748 D82 -0.10789 0.00083 0.00156 -0.00692 -0.00536 -0.11325 D83 3.03720 0.00075 0.00128 -0.00718 -0.00590 3.03130 D84 -3.12492 0.00012 -0.00374 0.00590 0.00215 -3.12277 D85 0.02017 0.00004 -0.00402 0.00564 0.00162 0.02179 D86 -3.04368 0.00003 0.00125 0.00252 0.00379 -3.03989 D87 0.09263 0.00003 -0.00629 0.00823 0.00194 0.09457 D88 -0.02043 -0.00016 0.00651 -0.00963 -0.00312 -0.02355 D89 3.11588 -0.00017 -0.00102 -0.00392 -0.00497 3.11091 D90 -3.13608 -0.00017 0.00252 -0.00486 -0.00235 -3.13843 D91 0.00290 -0.00018 0.00312 -0.00512 -0.00200 0.00090 D92 0.01087 0.00022 -0.00591 0.00904 0.00315 0.01401 D93 -3.12518 0.00022 0.00210 0.00299 0.00506 -3.12012 D94 3.13561 0.00004 0.00036 -0.00142 -0.00106 3.13454 D95 -0.00097 0.00000 -0.00012 -0.00161 -0.00172 -0.00270 D96 -0.00520 -0.00005 0.00092 0.00039 0.00130 -0.00390 D97 3.13201 0.00016 0.00072 -0.00291 -0.00219 3.12982 D98 -3.12914 -0.00017 -0.00060 -0.00048 -0.00108 -3.13022 D99 0.00831 -0.00007 -0.00027 -0.00018 -0.00045 0.00786 D100 0.00169 0.00009 -0.00071 0.00051 -0.00019 0.00149 D101 -3.13552 -0.00013 -0.00051 0.00381 0.00330 -3.13222 D102 -1.00808 -0.00222 0.00407 0.00335 0.00742 -1.00067 D103 -3.11238 -0.00114 -0.00048 0.00964 0.00915 -3.10323 D104 1.05336 -0.00101 0.00524 0.00325 0.00849 1.06185 D105 1.06277 -0.00090 0.00418 0.00311 0.00730 1.07007 D106 -1.04153 0.00017 -0.00038 0.00940 0.00903 -1.03250 D107 3.12421 0.00030 0.00534 0.00302 0.00837 3.13258 D108 -3.07045 -0.00053 0.00681 -0.00071 0.00610 -3.06435 D109 1.10844 0.00054 0.00226 0.00558 0.00784 1.11627 D110 -1.00901 0.00067 0.00798 -0.00080 0.00717 -1.00183 D111 -3.09565 0.00569 -0.00845 0.00496 -0.00348 -3.09913 D112 -1.01897 -0.00126 -0.00828 0.00698 -0.00129 -1.02026 D113 1.10084 0.00407 -0.00915 0.01052 0.00136 1.10220 D114 1.10561 0.00366 -0.00597 0.00035 -0.00562 1.10000 D115 -3.10089 -0.00329 -0.00580 0.00237 -0.00343 -3.10432 D116 -0.98108 0.00204 -0.00668 0.00590 -0.00078 -0.98186 D117 -1.01490 0.00333 -0.00577 0.00297 -0.00280 -1.01770 D118 1.06178 -0.00363 -0.00560 0.00499 -0.00061 1.06118 D119 -3.10160 0.00171 -0.00647 0.00853 0.00205 -3.09955 D120 -0.96905 -0.00375 0.00176 -0.00310 -0.00134 -0.97038 D121 -3.05745 -0.00372 -0.00075 0.00096 0.00021 -3.05724 D122 1.13383 -0.00390 0.00118 -0.00242 -0.00123 1.13260 D123 1.04671 0.00376 -0.00013 0.00222 0.00209 1.04880 D124 -1.04170 0.00380 -0.00264 0.00629 0.00364 -1.03806 D125 -3.13360 0.00361 -0.00070 0.00291 0.00220 -3.13140 D126 -3.12551 0.00012 -0.00293 0.00273 -0.00020 -3.12571 D127 1.06927 0.00015 -0.00544 0.00680 0.00135 1.07062 D128 -1.02263 -0.00003 -0.00350 0.00342 -0.00009 -1.02272 D129 0.91548 0.00229 -0.01323 0.01555 0.00233 0.91781 D130 2.98913 0.00233 -0.01404 0.01708 0.00305 2.99218 D131 -1.21104 0.00247 -0.01628 0.01983 0.00356 -1.20748 D132 -1.09684 -0.00269 -0.01203 0.01091 -0.00113 -1.09797 D133 0.97681 -0.00265 -0.01284 0.01244 -0.00040 0.97641 D134 3.05983 -0.00251 -0.01508 0.01519 0.00011 3.05993 D135 3.07046 0.00026 -0.01234 0.01477 0.00242 3.07289 D136 -1.13907 0.00031 -0.01315 0.01630 0.00315 -1.13592 D137 0.94394 0.00045 -0.01539 0.01905 0.00366 0.94760 D138 -0.47790 0.00007 0.07570 -0.08752 -0.01181 -0.48972 D139 2.64349 -0.00014 0.07254 -0.08151 -0.00897 2.63452 D140 1.67486 0.00054 0.07709 -0.08890 -0.01182 1.66305 D141 -1.48693 0.00033 0.07393 -0.08289 -0.00897 -1.49590 D142 -2.50269 0.00018 0.07500 -0.08668 -0.01168 -2.51437 D143 0.61870 -0.00003 0.07184 -0.08068 -0.00883 0.60987 D144 3.08437 -0.00002 -0.00594 0.00486 -0.00107 3.08330 D145 0.97456 0.00001 -0.00731 0.00648 -0.00082 0.97374 D146 -1.10647 -0.00003 -0.00773 0.00718 -0.00055 -1.10702 D147 -1.10995 0.00000 -0.00561 0.00488 -0.00073 -1.11067 D148 3.06343 0.00003 -0.00698 0.00650 -0.00048 3.06295 D149 0.98240 -0.00001 -0.00740 0.00719 -0.00021 0.98219 D150 0.98465 0.00004 -0.00569 0.00436 -0.00133 0.98333 D151 -1.12516 0.00007 -0.00706 0.00598 -0.00108 -1.12624 D152 3.07699 0.00003 -0.00748 0.00668 -0.00081 3.07619 D153 -3.13589 0.00001 0.00418 -0.02687 -0.02270 3.12460 D154 -1.05935 0.00006 0.00428 -0.02604 -0.02175 -1.08110 D155 1.00699 0.00014 0.00132 -0.02151 -0.02020 0.98680 D156 -1.01046 -0.00009 0.00292 -0.02535 -0.02243 -1.03289 D157 1.06607 -0.00004 0.00303 -0.02452 -0.02148 1.04459 D158 3.13242 0.00004 0.00007 -0.01999 -0.01993 3.11249 D159 1.07156 -0.00011 0.00445 -0.02759 -0.02313 1.04842 D160 -3.13510 -0.00006 0.00456 -0.02675 -0.02218 3.12590 D161 -1.06875 0.00001 0.00160 -0.02222 -0.02063 -1.08938 D162 0.99298 0.01828 0.00100 0.03348 0.03452 1.02750 D163 3.05367 0.01460 0.00145 0.03451 0.03592 3.08960 D164 -1.10335 0.00875 0.00311 0.03001 0.03312 -1.07022 D165 -1.10006 0.00436 0.00362 0.02659 0.03025 -1.06981 D166 0.96064 0.00069 0.00408 0.02761 0.03165 0.99229 D167 3.08681 -0.00516 0.00573 0.02312 0.02885 3.11566 D168 3.06872 0.01212 0.00168 0.03039 0.03210 3.10082 D169 -1.15377 0.00844 0.00213 0.03141 0.03350 -1.12027 D170 0.97240 0.00259 0.00379 0.02692 0.03070 1.00310 D171 2.04034 -0.00036 0.05849 -0.08642 -0.02792 2.01242 D172 -1.08129 -0.00014 0.05205 -0.07899 -0.02693 -1.10821 D173 -0.07777 -0.00027 0.05822 -0.08594 -0.02771 -0.10548 D174 3.08379 -0.00005 0.05177 -0.07851 -0.02672 3.05707 D175 -2.11002 -0.00060 0.06364 -0.09507 -0.03146 -2.14149 D176 1.05154 -0.00039 0.05720 -0.08764 -0.03047 1.02106 D177 2.85745 -0.00074 0.00203 -0.00856 -0.00654 2.85091 D178 0.72719 0.00032 0.00397 -0.00854 -0.00459 0.72261 D179 -1.20935 -0.00103 -0.00081 -0.00397 -0.00479 -1.21414 D180 -1.38911 0.00386 0.00480 -0.01036 -0.00556 -1.39467 D181 2.76381 0.00492 0.00674 -0.01034 -0.00360 2.76021 D182 0.82727 0.00357 0.00196 -0.00577 -0.00380 0.82347 D183 0.78141 -0.00032 0.00021 -0.00513 -0.00492 0.77649 D184 -1.34885 0.00074 0.00214 -0.00511 -0.00296 -1.35181 D185 2.99779 -0.00062 -0.00263 -0.00054 -0.00316 2.99463 D186 -1.88281 -0.00107 -0.00609 0.00091 -0.00517 -1.88798 D187 0.15216 -0.00183 -0.00607 -0.00004 -0.00610 0.14606 D188 2.24897 -0.00024 -0.00833 0.00450 -0.00383 2.24513 D189 2.30304 -0.00171 -0.00478 -0.00419 -0.00896 2.29408 D190 -1.94517 -0.00247 -0.00476 -0.00514 -0.00990 -1.95506 D191 0.15164 -0.00088 -0.00702 -0.00060 -0.00762 0.14401 D192 0.18188 0.00136 -0.00617 0.00037 -0.00581 0.17607 D193 2.21686 0.00060 -0.00615 -0.00058 -0.00675 2.21011 D194 -1.96952 0.00220 -0.00841 0.00396 -0.00447 -1.97400 D195 -0.63873 0.00032 0.00863 -0.00397 0.00465 -0.63408 D196 -2.70507 0.00101 0.00710 -0.00199 0.00512 -2.69995 D197 1.44966 -0.00010 0.00724 -0.00444 0.00281 1.45247 D198 1.54919 -0.00037 0.00283 0.00294 0.00578 1.55497 D199 -0.51714 0.00032 0.00130 0.00493 0.00624 -0.51090 D200 -2.64560 -0.00079 0.00144 0.00247 0.00393 -2.64167 D201 -2.80742 0.00015 0.00488 0.00101 0.00587 -2.80154 D202 1.40943 0.00084 0.00335 0.00300 0.00634 1.41577 D203 -0.71902 -0.00027 0.00348 0.00054 0.00403 -0.71499 D204 0.01187 -0.00005 -0.00056 0.00141 0.00084 0.01272 D205 -3.12701 -0.00004 -0.00120 0.00168 0.00048 -3.12652 D206 -3.13490 -0.00001 -0.00007 0.00160 0.00153 -3.13338 D207 0.00940 0.00001 -0.00071 0.00187 0.00116 0.01057 D208 -0.01497 0.00011 0.00068 -0.00051 0.00018 -0.01479 D209 3.12446 0.00010 0.00119 -0.00072 0.00047 3.12493 D210 3.12993 0.00004 0.00043 -0.00076 -0.00033 3.12960 D211 -0.01382 0.00003 0.00094 -0.00097 -0.00004 -0.01386 Item Value Threshold Converged? Maximum Force 0.062435 0.002500 NO RMS Force 0.007390 0.001667 NO Maximum Displacement 0.405444 0.010000 NO RMS Displacement 0.105834 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H36N7O16P3S)] Deg. of freedom 246 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 12.574528 1.426557 0.961290 2 15 0 -0.816154 -3.157740 -2.812591 3 15 0 -3.008087 -3.683228 -0.946948 4 15 0 -6.180740 -0.270711 3.545068 5 8 0 -1.446902 -3.693605 -1.396764 6 8 0 0.602525 -2.625840 -2.315469 7 8 0 -3.011399 -2.454956 0.077868 8 8 0 -5.417096 0.790564 2.613749 9 8 0 -1.682408 -1.824716 -3.112537 10 8 0 -3.063897 -4.951243 0.047041 11 8 0 -6.062965 0.414017 4.998085 12 8 0 -7.721924 -0.007823 3.153834 13 8 0 1.477889 0.867261 -0.156363 14 8 0 -5.498127 2.822672 0.899867 15 8 0 -2.923442 0.334257 0.468411 16 8 0 -0.760771 -4.143738 -3.900891 17 8 0 -3.999355 -3.672793 -2.039918 18 8 0 -5.725593 -1.678214 3.450266 19 8 0 4.063269 1.234791 0.041064 20 8 0 8.930073 -1.423285 2.202301 21 7 0 4.345317 -0.566872 1.407476 22 7 0 8.570201 0.620558 1.269909 23 7 0 -0.816103 5.602731 -3.278151 24 7 0 -2.518570 2.455996 -0.353698 25 7 0 -0.690122 3.110698 -1.511500 26 7 0 -3.009098 5.824258 -2.546145 27 7 0 -4.048822 4.274071 -1.020483 28 6 0 2.202323 -1.326450 -1.022456 29 6 0 2.223032 -0.291171 0.154810 30 6 0 10.948782 0.651140 0.552481 31 6 0 0.711311 -1.621809 -1.267891 32 6 0 9.902403 1.126989 1.568406 33 6 0 5.688415 -0.208916 1.844164 34 6 0 -4.233299 -1.695323 0.230005 35 6 0 6.782583 -1.045066 1.154429 36 6 0 2.832678 -0.728863 -2.293094 37 6 0 2.925665 -2.627405 -0.626506 38 6 0 -3.274662 1.699333 0.634521 39 6 0 -3.944108 -0.474008 1.084798 40 6 0 -4.810112 1.705955 0.452223 41 6 0 -5.191468 0.433717 1.233303 42 6 0 3.638339 0.187005 0.530871 43 6 0 8.195778 -0.657686 1.591207 44 6 0 -1.843085 5.147791 -2.528279 45 6 0 -2.876047 3.612979 -1.019901 46 6 0 -1.733896 3.987293 -1.734171 47 6 0 -1.188328 2.225475 -0.682816 48 6 0 -4.019972 5.358381 -1.805689 49 1 0 13.305798 0.723155 0.071429 50 1 0 -2.176680 -1.938751 -3.941143 51 1 0 -3.364157 -5.741615 -0.432339 52 1 0 -5.285827 0.076887 5.473016 53 1 0 -8.267910 -0.777493 3.384513 54 1 0 2.143453 1.539611 -0.411404 55 1 0 -5.261369 3.541165 0.266532 56 1 0 3.938644 -1.429345 1.741532 57 1 0 7.981068 1.160608 0.650882 58 1 0 -0.925498 6.461663 -3.794510 59 1 0 0.077482 5.137384 -3.248130 60 1 0 1.754900 -0.763493 1.031035 61 1 0 11.032552 -0.436124 0.612315 62 1 0 10.650129 0.935926 -0.461215 63 1 0 0.235728 -2.013094 -0.361838 64 1 0 0.184238 -0.722999 -1.591449 65 1 0 9.853719 2.220825 1.587716 66 1 0 10.178429 0.779022 2.566837 67 1 0 5.752179 -0.330789 2.931287 68 1 0 5.804201 0.853316 1.622073 69 1 0 -4.602266 -1.409815 -0.759020 70 1 0 -4.980003 -2.308068 0.744504 71 1 0 6.664008 -2.104006 1.398127 72 1 0 6.684571 -0.934385 0.066197 73 1 0 2.538150 -3.035782 0.317350 74 1 0 2.335978 0.205081 -2.574062 75 1 0 2.733287 -1.430399 -3.126344 76 1 0 3.897695 -0.518391 -2.149197 77 1 0 2.772620 -3.389923 -1.394347 78 1 0 4.004163 -2.469979 -0.524497 79 1 0 -3.020242 2.056424 1.643780 80 1 0 -3.603294 -0.798466 2.072773 81 1 0 -4.990508 1.489824 -0.614573 82 1 0 -6.105470 -0.011217 0.828840 83 1 0 -0.646541 1.387583 -0.268143 84 1 0 -4.937601 5.940918 -1.840843 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0591199 0.0207182 0.0189682 808 basis functions, 1584 primitive gaussians, 808 cartesian basis functions 200 alpha electrons 200 beta electrons nuclear repulsion energy 7506.2653845140 Hartrees. NAtoms= 84 NActive= 84 NUniq= 84 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) (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) (A) (A) (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= 9.98D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -3831.27672572 A.U. after 12 cycles Convg = 0.6000D-08 -V/T = 2.0071 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.011260570 RMS 0.001651066 Step number 28 out of a maximum of 457 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 8.81D-01 RLast= 1.63D-01 DXMaxT set to 4.90D-01 Eigenvalues --- 0.00115 0.00206 0.00232 0.00246 0.00260 Eigenvalues --- 0.00294 0.00347 0.00451 0.00496 0.00660 Eigenvalues --- 0.00761 0.01036 0.01232 0.01610 0.01715 Eigenvalues --- 0.01844 0.01883 0.01903 0.02101 0.02163 Eigenvalues --- 0.02167 0.02202 0.02223 0.02247 0.02320 Eigenvalues --- 0.02334 0.02383 0.02388 0.02437 0.02460 Eigenvalues --- 0.02527 0.02747 0.02762 0.02874 0.02907 Eigenvalues --- 0.02914 0.02996 0.03093 0.03310 0.03731 Eigenvalues --- 0.03759 0.04275 0.04403 0.04413 0.04461 Eigenvalues --- 0.04565 0.04839 0.04959 0.05050 0.05071 Eigenvalues --- 0.05111 0.05127 0.05230 0.05340 0.05382 Eigenvalues --- 0.05400 0.05432 0.05442 0.05452 0.05480 Eigenvalues --- 0.05484 0.05501 0.05519 0.05548 0.05559 Eigenvalues --- 0.05590 0.05630 0.05694 0.05756 0.05774 Eigenvalues --- 0.05863 0.06006 0.06412 0.06492 0.06578 Eigenvalues --- 0.06898 0.07342 0.07629 0.08893 0.09012 Eigenvalues --- 0.09695 0.09793 0.09937 0.10127 0.10589 Eigenvalues --- 0.10897 0.11681 0.11882 0.12957 0.12968 Eigenvalues --- 0.13021 0.13460 0.13544 0.13952 0.14044 Eigenvalues --- 0.14134 0.14154 0.14173 0.14291 0.14994 Eigenvalues --- 0.15260 0.15318 0.15643 0.15730 0.15795 Eigenvalues --- 0.15919 0.15988 0.15996 0.16000 0.16000 Eigenvalues --- 0.16001 0.16002 0.16005 0.16007 0.16019 Eigenvalues --- 0.16029 0.16069 0.16144 0.16210 0.16378 Eigenvalues --- 0.16538 0.16785 0.17160 0.17301 0.17773 Eigenvalues --- 0.18217 0.18957 0.19852 0.20465 0.20608 Eigenvalues --- 0.21216 0.21572 0.21647 0.21754 0.21780 Eigenvalues --- 0.21968 0.21984 0.22021 0.22060 0.22114 Eigenvalues --- 0.22128 0.22343 0.23246 0.23473 0.23831 Eigenvalues --- 0.24020 0.24181 0.24802 0.24887 0.24922 Eigenvalues --- 0.24994 0.25005 0.25026 0.25082 0.25195 Eigenvalues --- 0.25317 0.25485 0.25988 0.26149 0.26320 Eigenvalues --- 0.26658 0.26750 0.27104 0.27206 0.27604 Eigenvalues --- 0.28035 0.28365 0.29988 0.33420 0.33861 Eigenvalues --- 0.33946 0.34035 0.34111 0.34147 0.34199 Eigenvalues --- 0.34216 0.34268 0.34293 0.34299 0.34339 Eigenvalues --- 0.34432 0.34461 0.34487 0.34529 0.34567 Eigenvalues --- 0.34575 0.34632 0.34675 0.34752 0.35057 Eigenvalues --- 0.35364 0.36049 0.36677 0.37077 0.38619 Eigenvalues --- 0.39191 0.39623 0.40102 0.40898 0.42044 Eigenvalues --- 0.43159 0.43654 0.44110 0.44455 0.46965 Eigenvalues --- 0.47956 0.49255 0.50091 0.50561 0.50905 Eigenvalues --- 0.51391 0.51625 0.52009 0.52911 0.53383 Eigenvalues --- 0.54830 0.55466 0.56310 0.57960 0.58970 Eigenvalues --- 0.61090 0.61143 0.61879 0.64043 0.64606 Eigenvalues --- 0.65514 0.69581 0.70726 0.76563 0.76794 Eigenvalues --- 0.77047 0.79540 0.89426 0.93237 0.93592 Eigenvalues --- 0.94234 0.95444 0.97682 0.98827 0.99189 Eigenvalues --- 0.99552 1.00530 1.00855 1.01231 1.02219 Eigenvalues --- 4.749411000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.69554 -0.21575 0.52021 Cosine: 0.873 > 0.840 Length: 0.685 GDIIS step was calculated using 3 of the last 27 vectors. Iteration 1 RMS(Cart)= 0.09589442 RMS(Int)= 0.00080168 Iteration 2 RMS(Cart)= 0.00202293 RMS(Int)= 0.00001369 Iteration 3 RMS(Cart)= 0.00000122 RMS(Int)= 0.00001368 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001368 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.49034 -0.00003 0.00012 -0.00043 -0.00032 3.49003 R2 2.55035 -0.00004 -0.00000 -0.00011 -0.00011 2.55024 R3 3.09913 0.00110 -0.00131 0.00417 0.00286 3.10199 R4 3.01333 -0.00161 0.00073 0.00103 0.00177 3.01509 R5 3.05722 -0.00153 -0.00013 0.00222 0.00209 3.05931 R6 2.77710 0.00052 -0.00001 -0.00029 -0.00030 2.77679 R7 3.07029 0.00231 0.00080 -0.00056 0.00024 3.07053 R8 3.02292 0.00010 -0.00011 0.00048 0.00037 3.02329 R9 3.04650 -0.00110 0.00046 0.00117 0.00162 3.04812 R10 2.78842 0.00114 -0.00031 0.00044 0.00013 2.78855 R11 3.03347 -0.00044 0.00075 -0.00077 -0.00003 3.03345 R12 3.04356 -0.00118 0.00031 0.00054 0.00084 3.04441 R13 3.04558 -0.00083 0.00005 0.00256 0.00262 3.04820 R14 2.80114 0.00018 -0.00024 -0.00019 -0.00043 2.80071 R15 2.74975 -0.00133 -0.00044 0.00231 0.00187 2.75162 R16 2.73405 0.00185 -0.00013 0.00130 0.00117 2.73522 R17 2.72794 -0.00019 0.00003 0.00179 0.00182 2.72976 R18 1.83595 0.00068 0.00012 0.00003 0.00015 1.83610 R19 1.83668 0.00063 0.00018 -0.00035 -0.00017 1.83652 R20 1.83523 0.00044 0.00021 -0.00029 -0.00008 1.83515 R21 1.83576 0.00049 0.00018 -0.00030 -0.00012 1.83564 R22 2.66848 -0.00044 0.00053 -0.00397 -0.00343 2.66505 R23 1.85162 -0.00045 -0.00022 -0.00019 -0.00040 1.85122 R24 2.61903 0.00114 0.00129 -0.00035 0.00094 2.61997 R25 1.86442 0.00020 -0.00242 -0.00022 -0.00264 1.86178 R26 2.68207 0.00236 0.00019 -0.00157 -0.00137 2.68070 R27 2.72211 0.00073 -0.00007 -0.00036 -0.00043 2.72168 R28 2.32853 0.00016 -0.00000 0.00026 0.00026 2.32879 R29 2.31348 -0.00013 -0.00021 0.00013 -0.00008 2.31340 R30 2.75326 0.00052 0.00051 -0.00123 -0.00073 2.75253 R31 2.56097 0.00062 0.00010 -0.00062 -0.00051 2.56046 R32 1.90931 0.00034 -0.00012 -0.00018 -0.00030 1.90901 R33 2.75170 0.00047 0.00025 -0.00142 -0.00117 2.75053 R34 2.58922 0.00045 -0.00008 -0.00003 -0.00011 2.58911 R35 1.91033 0.00025 -0.00032 0.00030 -0.00002 1.91031 R36 2.55216 0.00037 0.00004 0.00018 0.00022 2.55238 R37 1.90512 0.00020 0.00011 -0.00017 -0.00006 1.90506 R38 1.90473 0.00014 0.00010 -0.00013 -0.00003 1.90470 R39 2.75200 -0.00137 -0.00145 -0.00115 -0.00260 2.74940 R40 2.61181 -0.00081 0.00049 -0.00076 -0.00029 2.61152 R41 2.62597 -0.00102 -0.00093 0.00089 -0.00006 2.62591 R42 2.60992 0.00098 0.00064 -0.00022 0.00045 2.61036 R43 2.47731 0.00050 -0.00055 -0.00010 -0.00064 2.47667 R44 2.54764 0.00022 -0.00012 0.00026 0.00014 2.54778 R45 2.52629 0.00051 0.00049 0.00032 0.00081 2.52710 R46 2.54408 -0.00020 -0.00031 0.00023 -0.00008 2.54400 R47 2.53047 -0.00022 0.00007 -0.00010 -0.00003 2.53044 R48 2.96283 -0.00089 -0.00042 0.00234 0.00192 2.96475 R49 2.90956 0.00089 0.00060 0.00088 0.00149 2.91105 R50 2.90857 -0.00028 -0.00002 -0.00062 -0.00063 2.90794 R51 2.91072 -0.00022 0.00052 -0.00097 -0.00045 2.91027 R52 2.91114 0.00083 0.00196 0.00052 0.00248 2.91362 R53 2.07870 0.00006 0.00085 0.00051 0.00137 2.08007 R54 2.89902 0.00003 -0.00006 0.00062 0.00056 2.89958 R55 2.06382 -0.00000 0.00014 0.00011 0.00025 2.06407 R56 2.06826 -0.00003 0.00003 0.00003 0.00006 2.06832 R57 2.07028 0.00012 -0.00004 -0.00023 -0.00027 2.07001 R58 2.06176 0.00024 -0.00021 0.00072 0.00051 2.06227 R59 2.06942 -0.00006 0.00018 -0.00012 0.00006 2.06948 R60 2.06503 0.00009 -0.00015 0.00029 0.00014 2.06517 R61 2.91047 0.00010 -0.00085 0.00300 0.00214 2.91262 R62 2.07074 -0.00009 0.00031 -0.00054 -0.00023 2.07051 R63 2.06237 0.00006 0.00024 -0.00033 -0.00009 2.06228 R64 2.86959 -0.00042 -0.00048 -0.00136 -0.00184 2.86776 R65 2.06648 0.00014 -0.00012 0.00011 -0.00001 2.06647 R66 2.06813 0.00027 0.00002 -0.00029 -0.00027 2.06786 R67 2.88946 0.00030 0.00105 -0.00208 -0.00102 2.88844 R68 2.06560 0.00010 0.00042 -0.00064 -0.00023 2.06538 R69 2.07535 -0.00029 0.00002 -0.00057 -0.00055 2.07480 R70 2.06828 0.00000 0.00009 -0.00010 -0.00002 2.06827 R71 2.06693 -0.00002 -0.00024 0.00001 -0.00023 2.06670 R72 2.06946 -0.00025 0.00005 -0.00002 0.00004 2.06949 R73 2.07681 0.00016 -0.00006 0.00004 -0.00001 2.07680 R74 2.06529 0.00010 -0.00003 -0.00000 -0.00003 2.06525 R75 2.06867 -0.00023 -0.00009 0.00018 0.00010 2.06876 R76 2.92199 -0.00257 -0.00160 -0.00049 -0.00208 2.91991 R77 2.07943 -0.00007 -0.00010 0.00065 0.00056 2.07998 R78 2.92873 0.00020 0.00016 0.00080 0.00094 2.92966 R79 2.06795 0.00013 0.00018 -0.00036 -0.00018 2.06778 R80 2.91172 -0.00208 -0.00118 0.00275 0.00155 2.91327 R81 2.08497 0.00001 -0.00094 0.00004 -0.00090 2.08407 R82 2.06746 -0.00002 -0.00015 0.00036 0.00021 2.06767 R83 2.66531 -0.00017 0.00013 -0.00017 -0.00004 2.66527 R84 2.64211 -0.00096 0.00013 -0.00033 -0.00019 2.64191 R85 2.04191 -0.00083 0.00004 -0.00174 -0.00169 2.04022 R86 2.05505 0.00008 0.00017 -0.00011 0.00005 2.05511 A1 1.68322 0.00000 0.00039 0.00018 0.00057 1.68379 A2 1.75384 -0.00094 -0.00038 0.00236 0.00197 1.75582 A3 1.79605 -0.00105 -0.00328 0.00442 0.00114 1.79719 A4 2.02039 0.00027 0.00220 -0.00501 -0.00281 2.01758 A5 1.83313 0.00416 0.00341 -0.00639 -0.00298 1.83015 A6 2.00550 -0.00311 -0.00307 0.00427 0.00121 2.00671 A7 2.02162 0.00091 0.00107 0.00039 0.00145 2.02308 A8 1.75612 0.00809 -0.00092 -0.00016 -0.00108 1.75504 A9 1.77107 -0.00503 -0.00228 0.00440 0.00212 1.77320 A10 2.02694 0.00010 0.00195 -0.00361 -0.00166 2.02528 A11 1.78121 0.00064 -0.00002 0.00076 0.00074 1.78195 A12 2.05750 -0.00415 0.00047 -0.00004 0.00043 2.05792 A13 2.02528 0.00097 0.00019 -0.00042 -0.00023 2.02506 A14 1.77987 -0.00007 -0.00006 -0.00037 -0.00043 1.77943 A15 1.77852 0.00005 0.00132 -0.00356 -0.00224 1.77629 A16 2.03152 -0.00027 -0.00124 0.00446 0.00322 2.03473 A17 1.79218 0.00007 -0.00086 0.00325 0.00239 1.79457 A18 2.02521 0.00007 0.00109 -0.00203 -0.00094 2.02427 A19 2.01860 0.00016 -0.00019 -0.00185 -0.00203 2.01657 A20 2.22244 0.00445 0.00944 -0.02159 -0.01215 2.21028 A21 2.11896 0.01126 0.00024 -0.00011 0.00013 2.11909 A22 2.06265 -0.01028 0.00268 -0.00667 -0.00399 2.05867 A23 2.05526 0.00078 0.00035 -0.00004 0.00030 2.05556 A24 1.91115 0.00049 0.00183 -0.00266 -0.00084 1.91031 A25 1.92432 0.00007 -0.00019 0.00008 -0.00011 1.92421 A26 1.93063 0.00013 0.00043 -0.00049 -0.00006 1.93057 A27 1.92899 0.00011 -0.00046 -0.00022 -0.00068 1.92830 A28 1.83573 0.00177 -0.00311 0.00530 0.00219 1.83792 A29 1.83415 -0.00036 0.00089 0.00441 0.00531 1.83945 A30 1.89047 -0.00167 -0.00022 -0.00243 -0.00273 1.88774 A31 2.13899 -0.00016 0.00055 -0.00144 -0.00088 2.13811 A32 2.07336 0.00003 -0.00068 0.00151 0.00083 2.07418 A33 2.07002 0.00012 0.00021 -0.00022 -0.00001 2.07002 A34 2.12516 -0.00008 0.00022 0.00212 0.00232 2.12748 A35 2.06338 0.00008 -0.00054 0.00239 0.00182 2.06521 A36 2.07456 0.00003 0.00127 -0.00259 -0.00135 2.07322 A37 2.08159 -0.00008 0.00014 -0.00066 -0.00050 2.08109 A38 2.09681 0.00004 0.00064 -0.00096 -0.00030 2.09651 A39 2.09995 0.00003 0.00026 -0.00102 -0.00073 2.09922 A40 2.24946 -0.00549 0.00139 -0.00846 -0.00694 2.24252 A41 2.17917 0.00489 0.00034 0.00549 0.00594 2.18511 A42 1.84658 0.00062 -0.00003 0.00020 0.00019 1.84678 A43 1.81656 -0.00025 -0.00061 0.00058 -0.00004 1.81651 A44 2.06212 0.00039 0.00024 0.00049 0.00073 2.06286 A45 1.95964 -0.00103 -0.00103 -0.00047 -0.00150 1.95813 A46 1.83294 0.00096 -0.00126 0.00057 -0.00069 1.83225 A47 1.93703 0.00027 -0.00012 -0.00194 -0.00206 1.93497 A48 1.93744 -0.00110 0.00122 0.00061 0.00184 1.93928 A49 1.91717 -0.00064 0.00062 -0.00044 0.00018 1.91734 A50 1.91105 -0.00023 -0.00217 0.00309 0.00092 1.91197 A51 1.92604 0.00073 0.00152 -0.00169 -0.00017 1.92587 A52 1.94901 -0.00067 -0.00250 -0.00139 -0.00388 1.94513 A53 1.85871 0.00103 0.00035 0.00606 0.00641 1.86512 A54 1.87886 -0.00017 0.00179 -0.00040 0.00140 1.88026 A55 1.98275 -0.00014 0.00616 -0.00451 0.00164 1.98438 A56 1.88491 -0.00001 -0.00124 0.00026 -0.00099 1.88392 A57 1.90690 -0.00004 -0.00480 0.00017 -0.00464 1.90226 A58 1.90030 -0.00021 -0.00030 0.00046 0.00016 1.90046 A59 1.91592 0.00006 -0.00009 -0.00038 -0.00048 1.91544 A60 1.91340 0.00002 -0.00031 0.00018 -0.00013 1.91327 A61 1.90164 0.00008 0.00086 0.00004 0.00090 1.90253 A62 1.92466 0.00006 0.00024 -0.00007 0.00017 1.92483 A63 1.90786 -0.00001 -0.00039 -0.00023 -0.00062 1.90724 A64 1.89603 -0.00425 0.00099 -0.00075 0.00024 1.89627 A65 1.89285 0.00038 -0.00009 -0.00216 -0.00225 1.89059 A66 1.89528 0.00244 0.00079 0.00103 0.00183 1.89711 A67 1.93592 0.00073 -0.00116 0.00081 -0.00035 1.93557 A68 1.93592 0.00108 0.00001 0.00008 0.00010 1.93602 A69 1.90687 -0.00037 -0.00050 0.00093 0.00042 1.90730 A70 1.96102 -0.00001 0.00013 -0.00031 -0.00018 1.96084 A71 1.88634 -0.00002 0.00057 0.00024 0.00081 1.88715 A72 1.88351 -0.00007 -0.00144 0.00119 -0.00025 1.88327 A73 1.93032 0.00002 -0.00009 -0.00017 -0.00025 1.93007 A74 1.91134 0.00010 0.00064 -0.00036 0.00029 1.91163 A75 1.88934 -0.00002 0.00015 -0.00057 -0.00042 1.88891 A76 1.96849 -0.00001 -0.00070 0.00323 0.00254 1.97103 A77 1.90040 -0.00014 0.00013 -0.00178 -0.00164 1.89876 A78 1.85036 0.00039 -0.00277 0.00790 0.00513 1.85549 A79 1.92045 0.00020 0.00018 -0.00147 -0.00129 1.91916 A80 1.94111 -0.00055 0.00254 -0.00807 -0.00553 1.93557 A81 1.87965 0.00013 0.00054 0.00042 0.00096 1.88061 A82 1.89720 0.00853 -0.00246 -0.00095 -0.00342 1.89378 A83 1.90386 -0.00041 0.00038 0.00086 0.00124 1.90509 A84 1.90890 -0.00472 -0.00004 0.00122 0.00118 1.91008 A85 1.94269 -0.00273 -0.00012 -0.00082 -0.00094 1.94175 A86 1.89189 -0.00149 0.00181 -0.00163 0.00019 1.89208 A87 1.91894 0.00083 0.00039 0.00133 0.00172 1.92066 A88 1.97266 -0.00085 0.00969 -0.02014 -0.01044 1.96222 A89 1.92734 0.00015 -0.00088 0.00021 -0.00068 1.92666 A90 1.90249 0.00013 0.00147 -0.00280 -0.00133 1.90116 A91 1.85669 0.00041 -0.00324 0.00767 0.00443 1.86112 A92 1.91772 0.00031 -0.00429 0.00914 0.00488 1.92260 A93 1.88480 -0.00012 -0.00356 0.00738 0.00383 1.88863 A94 1.93625 -0.00033 -0.00053 -0.00132 -0.00185 1.93440 A95 1.92056 0.00006 0.00009 0.00128 0.00138 1.92193 A96 1.94383 -0.00005 -0.00017 -0.00095 -0.00111 1.94271 A97 1.88652 0.00019 0.00120 0.00032 0.00153 1.88805 A98 1.88712 0.00004 -0.00007 0.00020 0.00013 1.88726 A99 1.88783 0.00011 -0.00050 0.00052 0.00002 1.88785 A100 1.94877 0.00008 0.00056 0.00043 0.00099 1.94975 A101 1.92082 -0.00023 -0.00086 0.00037 -0.00049 1.92033 A102 1.94460 0.00037 0.00186 -0.00197 -0.00011 1.94449 A103 1.86999 0.00012 0.00030 0.00006 0.00036 1.87035 A104 1.89737 -0.00038 -0.00095 0.00192 0.00097 1.89834 A105 1.87944 0.00003 -0.00103 -0.00077 -0.00179 1.87765 A106 1.86694 0.00444 0.00344 0.00112 0.00457 1.87151 A107 1.80910 0.00084 -0.00057 0.00266 0.00208 1.81118 A108 1.94148 -0.00089 0.00126 0.00111 0.00235 1.94383 A109 2.01899 -0.00741 -0.00141 -0.00773 -0.00912 2.00986 A110 1.91106 0.00143 -0.00242 0.00294 0.00051 1.91157 A111 1.91382 0.00164 0.00004 0.00005 0.00007 1.91389 A112 1.92341 0.00129 -0.00111 -0.00137 -0.00245 1.92096 A113 1.85734 -0.00032 0.00026 0.00081 0.00101 1.85836 A114 1.90923 0.00094 -0.00031 0.00075 0.00045 1.90969 A115 1.95167 -0.00223 0.00195 0.00049 0.00247 1.95413 A116 1.90610 0.00075 -0.00062 0.00017 -0.00046 1.90565 A117 1.91538 -0.00041 -0.00019 -0.00085 -0.00103 1.91436 A118 2.04691 -0.00109 -0.00299 -0.00342 -0.00640 2.04051 A119 1.95919 0.00056 0.00158 -0.00028 0.00134 1.96053 A120 1.97031 -0.00028 -0.00073 0.00215 0.00140 1.97171 A121 1.75430 0.00004 -0.00058 0.00412 0.00349 1.75779 A122 1.84992 0.00032 0.00109 -0.00327 -0.00218 1.84774 A123 1.86286 0.00062 0.00204 0.00105 0.00309 1.86596 A124 1.94144 -0.00075 -0.00014 0.00119 0.00108 1.94252 A125 1.89583 -0.00033 0.00031 -0.00097 -0.00063 1.89519 A126 1.90020 0.00026 0.00163 -0.00347 -0.00186 1.89834 A127 1.80887 0.00087 -0.00178 0.00283 0.00097 1.80984 A128 1.98097 -0.00007 -0.00027 0.00293 0.00268 1.98365 A129 1.93388 0.00000 0.00011 -0.00240 -0.00227 1.93161 A130 2.15346 -0.00078 -0.00160 -0.00122 -0.00285 2.15061 A131 2.07571 0.00015 -0.00096 0.00319 0.00219 2.07791 A132 2.05388 0.00062 0.00250 -0.00216 0.00031 2.05419 A133 2.13715 0.00019 -0.00053 0.00155 0.00102 2.13817 A134 2.13946 -0.00019 -0.00357 0.00659 0.00302 2.14248 A135 2.00637 -0.00000 0.00418 -0.00837 -0.00419 2.00218 A136 2.07294 0.00023 0.00006 0.00015 0.00022 2.07315 A137 2.13047 0.00009 0.00025 -0.00002 0.00022 2.13070 A138 2.07977 -0.00031 -0.00030 -0.00014 -0.00044 2.07932 A139 2.26087 -0.00191 -0.00079 -0.00141 -0.00217 2.25870 A140 1.83286 0.00022 -0.00039 0.00039 -0.00003 1.83283 A141 2.18946 0.00169 0.00117 0.00100 0.00218 2.19164 A142 2.30705 0.00086 0.00019 0.00073 0.00093 2.30798 A143 1.94452 -0.00026 0.00020 -0.00025 -0.00005 1.94447 A144 2.03161 -0.00060 -0.00039 -0.00049 -0.00089 2.03072 A145 1.98395 -0.00034 0.00089 -0.00071 0.00014 1.98409 A146 2.11500 0.00092 -0.00345 0.00321 -0.00022 2.11478 A147 2.18421 -0.00058 0.00252 -0.00251 0.00003 2.18425 A148 2.24370 -0.00012 0.00032 -0.00037 -0.00005 2.24365 A149 2.01914 0.00011 -0.00043 0.00012 -0.00031 2.01883 A150 2.02032 0.00002 0.00012 0.00023 0.00036 2.02068 D1 3.00599 0.00003 0.00325 0.00153 0.00478 3.01077 D2 0.92567 0.00002 0.00244 0.00143 0.00387 0.92954 D3 -1.17029 -0.00002 0.00317 0.00183 0.00501 -1.16528 D4 2.56651 0.00883 0.00689 -0.00382 0.00307 2.56958 D5 0.67737 0.00499 0.00427 0.00106 0.00533 0.68270 D6 -1.54558 0.00445 0.00402 0.00039 0.00441 -1.54117 D7 -0.98757 0.00184 0.00068 0.00939 0.01007 -0.97751 D8 0.87213 0.00154 -0.00204 0.01317 0.01113 0.88326 D9 3.11434 0.00388 -0.00008 0.01157 0.01149 3.12583 D10 -2.05501 0.00081 -0.06980 0.11491 0.04511 -2.00990 D11 2.39965 0.00091 -0.06931 0.11283 0.04351 2.44316 D12 0.16716 0.00094 -0.06884 0.11216 0.04333 0.21049 D13 -1.81802 0.00375 0.02627 -0.03128 -0.00501 -1.82303 D14 2.63664 0.00223 0.02708 -0.03312 -0.00603 2.63060 D15 0.42412 0.00478 0.02738 -0.03372 -0.00634 0.41778 D16 2.63362 0.00776 0.00028 0.02712 0.02740 2.66102 D17 -1.82918 0.00479 -0.00237 0.03190 0.02953 -1.79965 D18 0.41150 0.00374 -0.00181 0.03196 0.03015 0.44165 D19 -1.66472 0.00364 -0.00062 0.01665 0.01603 -1.64869 D20 2.80982 -0.00371 0.00096 0.01544 0.01640 2.82622 D21 0.54888 0.00053 0.00024 0.01516 0.01540 0.56428 D22 3.02444 0.00013 -0.00216 0.03986 0.03770 3.06214 D23 -1.41027 0.00020 -0.00272 0.04220 0.03948 -1.37079 D24 0.80231 0.00028 -0.00272 0.03989 0.03717 0.83948 D25 -1.63580 0.00001 0.01112 -0.01301 -0.00190 -1.63769 D26 2.80957 -0.00004 0.00997 -0.01004 -0.00006 2.80951 D27 0.59039 -0.00035 0.01017 -0.00887 0.00130 0.59169 D28 2.77847 0.00001 -0.00970 0.02121 0.01151 2.78999 D29 -1.66586 -0.00003 -0.00962 0.02069 0.01107 -1.65479 D30 0.55753 0.00022 -0.00901 0.01940 0.01039 0.56792 D31 -3.14125 -0.00127 0.00173 -0.00006 0.00167 -3.13959 D32 1.03623 0.00012 0.00260 0.00067 0.00327 1.03951 D33 -1.03412 -0.00103 0.00281 0.00020 0.00301 -1.03110 D34 -2.99828 0.00133 0.00892 -0.04636 -0.03745 -3.03572 D35 -0.87706 0.00298 0.00750 -0.04743 -0.03993 -0.91699 D36 1.22231 0.00088 0.00819 -0.04455 -0.03636 1.18594 D37 -1.42793 -0.00018 -0.01109 0.02619 0.01506 -1.41286 D38 2.87519 -0.00063 -0.00906 0.02271 0.01368 2.88887 D39 0.76772 -0.00060 -0.01035 0.02826 0.01791 0.78563 D40 -1.76142 -0.00008 -0.03999 0.01388 -0.02611 -1.78753 D41 0.41225 0.00003 -0.03364 0.01152 -0.02213 0.39012 D42 2.45563 0.00042 -0.03815 0.01460 -0.02354 2.43209 D43 1.23989 -0.00033 0.01062 -0.02632 -0.01569 1.22421 D44 -3.02486 -0.00061 0.00897 -0.02347 -0.01452 -3.03938 D45 -0.91834 0.00040 0.01227 -0.02074 -0.00846 -0.92680 D46 -2.80840 0.00553 0.00189 -0.00178 0.00012 -2.80829 D47 -0.66675 -0.00042 0.00164 -0.00877 -0.00711 -0.67386 D48 1.38853 0.00155 0.00196 -0.00668 -0.00470 1.38382 D49 2.44572 -0.00195 -0.00488 0.02742 0.02254 2.46826 D50 0.32647 0.00020 -0.00676 0.02711 0.02034 0.34681 D51 -1.74163 0.00037 -0.00652 0.02726 0.02075 -1.72089 D52 -1.79732 0.00066 -0.02966 0.06223 0.03257 -1.76476 D53 2.34888 0.00052 -0.02952 0.06321 0.03368 2.38257 D54 0.33089 0.00023 -0.02879 0.05949 0.03071 0.36159 D55 1.30021 0.00041 -0.02718 0.05811 0.03092 1.33113 D56 -0.83677 0.00026 -0.02704 0.05908 0.03204 -0.80473 D57 -2.85477 -0.00002 -0.02631 0.05537 0.02906 -2.82571 D58 -0.00994 -0.00048 0.00093 -0.00419 -0.00325 -0.01319 D59 -3.13334 -0.00010 0.00399 0.00842 0.01239 -3.12095 D60 -3.10755 -0.00022 -0.00153 -0.00011 -0.00163 -3.10918 D61 0.05223 0.00016 0.00153 0.01249 0.01401 0.06624 D62 1.38153 0.00017 0.02024 -0.00559 0.01466 1.39619 D63 -2.76698 0.00017 0.02061 -0.00584 0.01478 -2.75220 D64 -0.72742 0.00010 0.02032 -0.00575 0.01458 -0.71284 D65 -1.54355 0.00000 0.01486 -0.01548 -0.00063 -1.54418 D66 0.59112 0.00001 0.01523 -0.01572 -0.00050 0.59061 D67 2.63068 -0.00006 0.01494 -0.01564 -0.00071 2.62998 D68 0.06385 -0.00003 -0.00592 0.00158 -0.00433 0.05952 D69 -3.09867 -0.00025 -0.00080 -0.01048 -0.01127 -3.10994 D70 2.98760 0.00014 -0.00072 0.01213 0.01140 2.99900 D71 -0.17492 -0.00008 0.00440 0.00007 0.00446 -0.17046 D72 0.05670 0.00002 -0.00720 0.01531 0.00811 0.06481 D73 -3.08938 0.00004 -0.00646 0.01347 0.00702 -3.08236 D74 3.09314 -0.00009 0.00599 -0.01330 -0.00731 3.08583 D75 -0.05294 -0.00007 0.00673 -0.01513 -0.00840 -0.06134 D76 2.57838 -0.00116 -0.07092 0.05958 -0.01134 2.56704 D77 0.57352 -0.00104 -0.07173 0.05985 -0.01186 0.56166 D78 -1.59907 0.00121 -0.06874 0.06323 -0.00550 -1.60457 D79 -0.71826 -0.00091 -0.05177 0.03291 -0.01887 -0.73714 D80 -2.72312 -0.00079 -0.05258 0.03319 -0.01940 -2.74251 D81 1.38748 0.00146 -0.04959 0.03657 -0.01303 1.37445 D82 -0.11325 0.00069 0.01598 -0.03440 -0.01839 -0.13164 D83 3.03130 0.00075 0.01381 -0.02881 -0.01499 3.01631 D84 -3.12277 0.00005 -0.00033 -0.01224 -0.01256 -3.13533 D85 0.02179 0.00011 -0.00251 -0.00665 -0.00916 0.01263 D86 -3.03989 0.00023 -0.01178 0.03125 0.01949 -3.02040 D87 0.09457 0.00021 -0.01543 0.03007 0.01463 0.10920 D88 -0.02355 -0.00015 0.00377 0.00890 0.01268 -0.01087 D89 3.11091 -0.00017 0.00012 0.00772 0.00782 3.11873 D90 -3.13843 -0.00009 -0.00087 0.00814 0.00728 -3.13115 D91 0.00090 -0.00006 0.00152 0.00228 0.00380 0.00470 D92 0.01401 0.00013 -0.00325 -0.00689 -0.01014 0.00387 D93 -3.12012 0.00014 0.00063 -0.00568 -0.00505 -3.12517 D94 3.13454 0.00005 0.00176 -0.00577 -0.00400 3.13054 D95 -0.00270 0.00003 0.00104 -0.00398 -0.00294 -0.00564 D96 -0.00390 -0.00011 -0.00015 0.00321 0.00306 -0.00084 D97 3.12982 0.00031 0.00132 0.00122 0.00254 3.13236 D98 -3.13022 -0.00005 -0.00236 0.00241 0.00005 -3.13017 D99 0.00786 -0.00013 0.00022 -0.00421 -0.00400 0.00387 D100 0.00149 0.00016 -0.00048 0.00086 0.00037 0.00187 D101 -3.13222 -0.00026 -0.00195 0.00285 0.00090 -3.13132 D102 -1.00067 0.00073 0.00071 0.02890 0.02961 -0.97106 D103 -3.10323 -0.00001 -0.00232 0.02525 0.02294 -3.08030 D104 1.06185 0.00013 0.00069 0.02777 0.02846 1.09031 D105 1.07007 0.00067 0.00066 0.02770 0.02836 1.09843 D106 -1.03250 -0.00008 -0.00238 0.02406 0.02168 -1.01081 D107 3.13258 0.00006 0.00063 0.02657 0.02721 -3.12339 D108 -3.06435 0.00101 0.00339 0.02459 0.02798 -3.03637 D109 1.11627 0.00027 0.00036 0.02095 0.02130 1.13757 D110 -1.00183 0.00041 0.00337 0.02346 0.02683 -0.97501 D111 -3.09913 0.00190 -0.00500 0.01678 0.01179 -3.08735 D112 -1.02026 0.00015 -0.00519 0.01415 0.00896 -1.01130 D113 1.10220 0.00092 -0.00661 0.01594 0.00933 1.11153 D114 1.10000 0.00136 -0.00446 0.01898 0.01452 1.11451 D115 -3.10432 -0.00038 -0.00465 0.01634 0.01169 -3.09262 D116 -0.98186 0.00038 -0.00607 0.01813 0.01206 -0.96980 D117 -1.01770 0.00102 -0.00535 0.01938 0.01403 -1.00367 D118 1.06118 -0.00073 -0.00553 0.01674 0.01120 1.07238 D119 -3.09955 0.00004 -0.00696 0.01853 0.01157 -3.08798 D120 -0.97038 -0.00044 0.00213 0.01399 0.01612 -0.95427 D121 -3.05724 -0.00051 0.00090 0.01360 0.01450 -3.04274 D122 1.13260 -0.00065 0.00158 0.01271 0.01429 1.14689 D123 1.04880 0.00050 0.00089 0.01329 0.01418 1.06298 D124 -1.03806 0.00044 -0.00033 0.01289 0.01256 -1.02549 D125 -3.13140 0.00030 0.00034 0.01200 0.01234 -3.11906 D126 -3.12571 0.00026 -0.00043 0.01576 0.01533 -3.11038 D127 1.07062 0.00020 -0.00165 0.01537 0.01372 1.08434 D128 -1.02272 0.00006 -0.00098 0.01448 0.01350 -1.00922 D129 0.91781 0.00005 -0.00546 -0.00842 -0.01388 0.90393 D130 2.99218 0.00010 -0.00530 -0.00783 -0.01312 2.97906 D131 -1.20748 0.00022 -0.00596 -0.00980 -0.01575 -1.22323 D132 -1.09797 -0.00034 -0.00334 -0.01130 -0.01464 -1.11261 D133 0.97641 -0.00030 -0.00319 -0.01070 -0.01389 0.96252 D134 3.05993 -0.00018 -0.00385 -0.01267 -0.01652 3.04341 D135 3.07289 0.00014 -0.00367 -0.01167 -0.01535 3.05754 D136 -1.13592 0.00019 -0.00352 -0.01108 -0.01460 -1.15052 D137 0.94760 0.00031 -0.00418 -0.01305 -0.01723 0.93037 D138 -0.48972 0.00068 0.04614 -0.01878 0.02736 -0.46235 D139 2.63452 0.00031 0.04321 -0.03085 0.01235 2.64687 D140 1.66305 0.00048 0.04722 -0.01909 0.02813 1.69117 D141 -1.49590 0.00011 0.04428 -0.03116 0.01311 -1.48279 D142 -2.51437 0.00035 0.04625 -0.02163 0.02464 -2.48973 D143 0.60987 -0.00002 0.04332 -0.03370 0.00962 0.61949 D144 3.08330 -0.00000 -0.00196 0.00135 -0.00061 3.08269 D145 0.97374 0.00002 -0.00271 0.00138 -0.00134 0.97240 D146 -1.10702 -0.00003 -0.00325 0.00241 -0.00084 -1.10786 D147 -1.11067 -0.00000 -0.00174 0.00118 -0.00056 -1.11123 D148 3.06295 0.00002 -0.00250 0.00121 -0.00129 3.06166 D149 0.98219 -0.00003 -0.00303 0.00224 -0.00079 0.98140 D150 0.98333 0.00006 -0.00154 0.00089 -0.00065 0.98268 D151 -1.12624 0.00008 -0.00230 0.00091 -0.00138 -1.12762 D152 3.07619 0.00003 -0.00283 0.00195 -0.00088 3.07531 D153 3.12460 0.00002 0.01342 -0.02457 -0.01115 3.11345 D154 -1.08110 0.00008 0.01514 -0.02800 -0.01286 -1.09397 D155 0.98680 0.00010 0.01117 -0.02058 -0.00940 0.97740 D156 -1.03289 -0.00002 0.01325 -0.02568 -0.01245 -1.04534 D157 1.04459 0.00003 0.01496 -0.02912 -0.01416 1.03044 D158 3.11249 0.00006 0.01099 -0.02169 -0.01070 3.10180 D159 1.04842 -0.00008 0.01567 -0.03124 -0.01558 1.03285 D160 3.12590 -0.00003 0.01738 -0.03467 -0.01728 3.10862 D161 -1.08938 -0.00000 0.01341 -0.02725 -0.01383 -1.10320 D162 1.02750 0.00464 0.00189 0.01712 0.01903 1.04653 D163 3.08960 0.00367 0.00272 0.01756 0.02026 3.10985 D164 -1.07022 0.00221 0.00334 0.01693 0.02027 -1.04996 D165 -1.06981 0.00131 0.00308 0.01718 0.02029 -1.04952 D166 0.99229 0.00034 0.00391 0.01762 0.02151 1.01380 D167 3.11566 -0.00112 0.00453 0.01700 0.02152 3.13718 D168 3.10082 0.00296 0.00148 0.01712 0.01862 3.11944 D169 -1.12027 0.00200 0.00230 0.01756 0.01984 -1.10042 D170 1.00310 0.00053 0.00292 0.01693 0.01985 1.02295 D171 2.01242 -0.00037 0.08666 -0.17912 -0.09246 1.91996 D172 -1.10821 -0.00014 0.08151 -0.16698 -0.08547 -1.19369 D173 -0.10548 -0.00031 0.08411 -0.17242 -0.08832 -0.19380 D174 3.05707 -0.00009 0.07896 -0.16028 -0.08133 2.97574 D175 -2.14149 -0.00056 0.09215 -0.19002 -0.09785 -2.23934 D176 1.02106 -0.00034 0.08701 -0.17788 -0.09087 0.93020 D177 2.85091 0.00059 0.00455 -0.01261 -0.00809 2.84282 D178 0.72261 0.00046 0.00459 -0.01340 -0.00882 0.71379 D179 -1.21414 -0.00033 0.00227 -0.01509 -0.01282 -1.22696 D180 -1.39467 0.00277 0.00765 -0.01347 -0.00583 -1.40050 D181 2.76021 0.00263 0.00770 -0.01425 -0.00656 2.75365 D182 0.82347 0.00185 0.00537 -0.01594 -0.01057 0.81290 D183 0.77649 0.00039 0.00338 -0.01536 -0.01199 0.76450 D184 -1.35181 0.00026 0.00342 -0.01615 -0.01272 -1.36454 D185 2.99463 -0.00053 0.00110 -0.01784 -0.01672 2.97791 D186 -1.88798 -0.00038 0.00964 -0.03586 -0.02621 -1.91420 D187 0.14606 -0.00063 0.00895 -0.03486 -0.02591 0.12014 D188 2.24513 -0.00010 0.00779 -0.03439 -0.02660 2.21853 D189 2.29408 -0.00048 0.00970 -0.03499 -0.02529 2.26879 D190 -1.95506 -0.00072 0.00901 -0.03400 -0.02499 -1.98005 D191 0.14401 -0.00019 0.00786 -0.03353 -0.02568 0.11833 D192 0.17607 0.00034 0.00931 -0.03496 -0.02565 0.15043 D193 2.21011 0.00009 0.00862 -0.03396 -0.02534 2.18477 D194 -1.97400 0.00062 0.00747 -0.03349 -0.02603 -2.00003 D195 -0.63408 0.00039 -0.00581 0.03309 0.02728 -0.60680 D196 -2.69995 0.00096 -0.00488 0.03071 0.02583 -2.67412 D197 1.45247 0.00051 -0.00355 0.02678 0.02324 1.47571 D198 1.55497 -0.00060 -0.00894 0.03146 0.02252 1.57749 D199 -0.51090 -0.00003 -0.00801 0.02908 0.02107 -0.48983 D200 -2.64167 -0.00048 -0.00668 0.02515 0.01848 -2.62318 D201 -2.80154 -0.00004 -0.00735 0.02983 0.02248 -2.77906 D202 1.41577 0.00052 -0.00641 0.02745 0.02103 1.43680 D203 -0.71499 0.00008 -0.00509 0.02352 0.01844 -0.69655 D204 0.01272 -0.00001 0.00048 -0.00321 -0.00273 0.00999 D205 -3.12652 -0.00004 -0.00199 0.00287 0.00088 -3.12564 D206 -3.13338 0.00001 0.00123 -0.00505 -0.00383 -3.13721 D207 0.01057 -0.00002 -0.00124 0.00103 -0.00022 0.01035 D208 -0.01479 -0.00002 0.00070 0.00292 0.00362 -0.01117 D209 3.12493 0.00000 0.00266 -0.00192 0.00075 3.12568 D210 3.12960 0.00004 -0.00137 0.00822 0.00686 3.13647 D211 -0.01386 0.00006 0.00060 0.00338 0.00399 -0.00987 Item Value Threshold Converged? Maximum Force 0.011261 0.002500 NO RMS Force 0.001651 0.001667 YES Maximum Displacement 0.366747 0.010000 NO RMS Displacement 0.095416 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H36N7O16P3S)] Deg. of freedom 246 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 12.589167 1.550968 0.902622 2 15 0 -0.791209 -3.288220 -2.728686 3 15 0 -3.032002 -3.685645 -0.901368 4 15 0 -6.255211 -0.254418 3.446407 5 8 0 -1.458836 -3.751781 -1.302531 6 8 0 0.631557 -2.765448 -2.230565 7 8 0 -3.032628 -2.417727 0.074301 8 8 0 -5.480994 0.826362 2.546814 9 8 0 -1.619724 -1.947590 -3.099042 10 8 0 -3.153269 -4.912586 0.138666 11 8 0 -6.228453 0.440416 4.899649 12 8 0 -7.783115 -0.040694 2.975533 13 8 0 1.507011 0.752940 -0.137974 14 8 0 -5.484591 2.893224 0.886243 15 8 0 -2.943266 0.380438 0.425678 16 8 0 -0.741956 -4.321533 -3.772248 17 8 0 -3.988024 -3.692720 -2.025415 18 8 0 -5.756406 -1.648637 3.384056 19 8 0 4.090597 1.156107 0.066040 20 8 0 8.983731 -1.321639 2.250601 21 7 0 4.399762 -0.638894 1.432237 22 7 0 8.603206 0.651787 1.183167 23 7 0 -0.825256 5.725889 -3.223511 24 7 0 -2.522043 2.511339 -0.370318 25 7 0 -0.688566 3.204928 -1.496698 26 7 0 -3.030132 5.905600 -2.515120 27 7 0 -4.069660 4.314920 -1.031037 28 6 0 2.239755 -1.450217 -0.961093 29 6 0 2.264104 -0.389474 0.194594 30 6 0 10.992946 0.710414 0.507175 31 6 0 0.746027 -1.728612 -1.214651 32 6 0 9.914886 1.209367 1.478353 33 6 0 5.737623 -0.258835 1.865022 34 6 0 -4.252090 -1.645590 0.182621 35 6 0 6.848648 -1.046660 1.143545 36 6 0 2.890153 -0.886173 -2.236547 37 6 0 2.941331 -2.752762 -0.533399 38 6 0 -3.281109 1.746199 0.607012 39 6 0 -3.972953 -0.421388 1.034896 40 6 0 -4.814171 1.774390 0.416203 41 6 0 -5.220018 0.490203 1.166397 42 6 0 3.680409 0.101888 0.554956 43 6 0 8.248101 -0.611360 1.577537 44 6 0 -1.854876 5.245289 -2.493309 45 6 0 -2.886119 3.673434 -1.023607 46 6 0 -1.739770 4.073687 -1.716569 47 6 0 -1.187967 2.296760 -0.694521 48 6 0 -4.045395 5.412262 -1.798049 49 1 0 13.355160 0.827322 0.059521 50 1 0 -2.134113 -2.098596 -3.909380 51 1 0 -3.446210 -5.716490 -0.322208 52 1 0 -5.465862 0.128568 5.413731 53 1 0 -8.318172 -0.821803 3.192707 54 1 0 2.164110 1.433774 -0.391634 55 1 0 -5.225183 3.626678 0.281761 56 1 0 4.007192 -1.507023 1.768028 57 1 0 8.010377 1.141595 0.527007 58 1 0 -0.938515 6.594665 -3.722202 59 1 0 0.075897 5.276105 -3.184478 60 1 0 1.806509 -0.847400 1.084823 61 1 0 11.105517 -0.369620 0.624985 62 1 0 10.706078 0.933320 -0.525279 63 1 0 0.254514 -2.084345 -0.302634 64 1 0 0.237448 -0.831456 -1.571589 65 1 0 9.837518 2.301077 1.439918 66 1 0 10.180586 0.921226 2.498488 67 1 0 5.814605 -0.409860 2.947496 68 1 0 5.830180 0.811085 1.670938 69 1 0 -4.588053 -1.363106 -0.818948 70 1 0 -5.019967 -2.245488 0.680520 71 1 0 6.768206 -2.112784 1.370367 72 1 0 6.731094 -0.916633 0.059689 73 1 0 2.550845 -3.130057 0.422088 74 1 0 2.418089 0.056678 -2.529930 75 1 0 2.777468 -1.595317 -3.061463 76 1 0 3.959382 -0.700673 -2.089421 77 1 0 2.772329 -3.531793 -1.281027 78 1 0 4.023076 -2.612272 -0.440936 79 1 0 -3.027806 2.090844 1.621187 80 1 0 -3.644403 -0.742038 2.028152 81 1 0 -4.987978 1.587663 -0.656727 82 1 0 -6.126800 0.059050 0.731595 83 1 0 -0.643843 1.455010 -0.293274 84 1 0 -4.970944 5.981868 -1.838028 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0587370 0.0206412 0.0186614 808 basis functions, 1584 primitive gaussians, 808 cartesian basis functions 200 alpha electrons 200 beta electrons nuclear repulsion energy 7484.0744149328 Hartrees. NAtoms= 84 NActive= 84 NUniq= 84 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) (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) (A) (A) (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= 9.98D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -3831.27753827 A.U. after 12 cycles Convg = 0.5880D-08 -V/T = 2.0071 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003538756 RMS 0.000526685 Step number 29 out of a maximum of 457 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.75D-01 RLast= 3.37D-01 DXMaxT set to 6.93D-01 Eigenvalues --- 0.00088 0.00227 0.00232 0.00248 0.00262 Eigenvalues --- 0.00302 0.00347 0.00442 0.00481 0.00665 Eigenvalues --- 0.00788 0.01081 0.01234 0.01608 0.01723 Eigenvalues --- 0.01828 0.01875 0.01906 0.02100 0.02151 Eigenvalues --- 0.02168 0.02198 0.02223 0.02246 0.02320 Eigenvalues --- 0.02341 0.02366 0.02387 0.02431 0.02459 Eigenvalues --- 0.02605 0.02753 0.02806 0.02878 0.02915 Eigenvalues --- 0.02936 0.03075 0.03084 0.03443 0.03688 Eigenvalues --- 0.03847 0.04340 0.04396 0.04413 0.04461 Eigenvalues --- 0.04555 0.04859 0.04985 0.05046 0.05078 Eigenvalues --- 0.05110 0.05177 0.05247 0.05353 0.05391 Eigenvalues --- 0.05419 0.05436 0.05452 0.05475 0.05480 Eigenvalues --- 0.05482 0.05505 0.05515 0.05549 0.05573 Eigenvalues --- 0.05594 0.05640 0.05728 0.05768 0.05812 Eigenvalues --- 0.05883 0.05971 0.06460 0.06485 0.06584 Eigenvalues --- 0.06885 0.07129 0.07636 0.08937 0.08980 Eigenvalues --- 0.09594 0.09790 0.09943 0.10065 0.10591 Eigenvalues --- 0.10903 0.11662 0.11883 0.12904 0.12957 Eigenvalues --- 0.13028 0.13540 0.13593 0.13867 0.14042 Eigenvalues --- 0.14134 0.14140 0.14165 0.14301 0.14997 Eigenvalues --- 0.15260 0.15295 0.15677 0.15744 0.15815 Eigenvalues --- 0.15969 0.15982 0.15995 0.16000 0.16001 Eigenvalues --- 0.16002 0.16002 0.16005 0.16009 0.16028 Eigenvalues --- 0.16032 0.16077 0.16158 0.16261 0.16375 Eigenvalues --- 0.16541 0.16904 0.17255 0.17614 0.17947 Eigenvalues --- 0.18226 0.19026 0.19532 0.20461 0.20607 Eigenvalues --- 0.21262 0.21561 0.21650 0.21764 0.21846 Eigenvalues --- 0.21954 0.21983 0.22020 0.22057 0.22109 Eigenvalues --- 0.22140 0.22369 0.23169 0.23474 0.23813 Eigenvalues --- 0.24087 0.24219 0.24791 0.24885 0.24958 Eigenvalues --- 0.24994 0.25006 0.25050 0.25081 0.25225 Eigenvalues --- 0.25454 0.25581 0.26011 0.26228 0.26327 Eigenvalues --- 0.26655 0.26782 0.27116 0.27211 0.27663 Eigenvalues --- 0.28038 0.28350 0.29951 0.33369 0.33859 Eigenvalues --- 0.33957 0.34073 0.34133 0.34154 0.34205 Eigenvalues --- 0.34223 0.34267 0.34294 0.34299 0.34343 Eigenvalues --- 0.34433 0.34465 0.34487 0.34537 0.34567 Eigenvalues --- 0.34574 0.34646 0.34675 0.34756 0.35031 Eigenvalues --- 0.35361 0.36073 0.36671 0.37914 0.38622 Eigenvalues --- 0.39164 0.39992 0.40359 0.40750 0.42170 Eigenvalues --- 0.43213 0.44047 0.44289 0.45033 0.47338 Eigenvalues --- 0.47959 0.49185 0.50096 0.50421 0.50873 Eigenvalues --- 0.51391 0.51571 0.52091 0.52903 0.53390 Eigenvalues --- 0.55163 0.55461 0.56284 0.58949 0.61080 Eigenvalues --- 0.61119 0.61853 0.63506 0.64363 0.64791 Eigenvalues --- 0.66116 0.69583 0.70679 0.76564 0.76790 Eigenvalues --- 0.77046 0.79255 0.89415 0.93246 0.93587 Eigenvalues --- 0.94252 0.95023 0.97687 0.98857 0.99075 Eigenvalues --- 0.99496 1.00180 1.00674 1.01135 1.02210 Eigenvalues --- 3.159151000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.70076 0.40621 -0.34471 0.56998 -0.33224 Cosine: 0.697 > 0.670 Length: 0.574 GDIIS step was calculated using 5 of the last 28 vectors. Iteration 1 RMS(Cart)= 0.07025009 RMS(Int)= 0.00045872 Iteration 2 RMS(Cart)= 0.00103102 RMS(Int)= 0.00001719 Iteration 3 RMS(Cart)= 0.00000045 RMS(Int)= 0.00001719 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.49003 0.00003 0.00005 -0.00016 -0.00012 3.48991 R2 2.55024 0.00001 0.00005 -0.00003 0.00002 2.55026 R3 3.10199 0.00115 -0.00056 0.00291 0.00235 3.10434 R4 3.01509 -0.00354 0.00040 -0.00174 -0.00134 3.01375 R5 3.05931 -0.00225 0.00005 -0.00038 -0.00034 3.05897 R6 2.77679 0.00068 -0.00003 0.00011 0.00008 2.77687 R7 3.07053 0.00126 -0.00001 0.00025 0.00024 3.07077 R8 3.02329 -0.00062 0.00002 -0.00043 -0.00042 3.02288 R9 3.04812 -0.00169 0.00014 -0.00063 -0.00049 3.04764 R10 2.78855 0.00131 -0.00022 0.00092 0.00070 2.78926 R11 3.03345 -0.00066 0.00021 -0.00098 -0.00077 3.03268 R12 3.04441 -0.00159 0.00013 -0.00084 -0.00071 3.04369 R13 3.04820 -0.00135 0.00001 0.00030 0.00031 3.04851 R14 2.80071 0.00044 -0.00006 0.00004 -0.00003 2.80068 R15 2.75162 -0.00131 -0.00003 0.00013 0.00009 2.75171 R16 2.73522 0.00022 -0.00003 0.00035 0.00032 2.73554 R17 2.72976 -0.00065 -0.00000 0.00044 0.00044 2.73020 R18 1.83610 0.00075 -0.00003 0.00044 0.00041 1.83650 R19 1.83652 0.00077 0.00001 0.00021 0.00022 1.83674 R20 1.83515 0.00051 0.00004 0.00005 0.00009 1.83524 R21 1.83564 0.00058 0.00003 0.00011 0.00014 1.83578 R22 2.66505 0.00153 0.00024 0.00009 0.00033 2.66538 R23 1.85122 -0.00013 0.00020 -0.00069 -0.00049 1.85073 R24 2.61997 -0.00001 -0.00040 0.00144 0.00103 2.62101 R25 1.86178 0.00132 -0.00051 0.00146 0.00095 1.86273 R26 2.68070 0.00029 0.00038 -0.00133 -0.00093 2.67976 R27 2.72168 -0.00032 0.00009 -0.00122 -0.00114 2.72054 R28 2.32879 -0.00004 -0.00007 -0.00001 -0.00008 2.32871 R29 2.31340 -0.00006 -0.00003 0.00002 -0.00001 2.31339 R30 2.75253 0.00046 0.00003 -0.00019 -0.00016 2.75237 R31 2.56046 0.00091 -0.00001 0.00028 0.00026 2.56072 R32 1.90901 0.00046 -0.00002 0.00017 0.00015 1.90916 R33 2.75053 0.00057 0.00004 -0.00008 -0.00004 2.75049 R34 2.58911 0.00054 -0.00005 0.00031 0.00025 2.58936 R35 1.91031 0.00024 -0.00005 0.00021 0.00017 1.91048 R36 2.55238 0.00011 -0.00001 0.00018 0.00017 2.55255 R37 1.90506 0.00028 0.00004 0.00006 0.00010 1.90516 R38 1.90470 0.00021 0.00005 0.00001 0.00006 1.90476 R39 2.74940 0.00134 0.00027 0.00100 0.00127 2.75067 R40 2.61152 0.00107 0.00049 0.00058 0.00109 2.61261 R41 2.62591 0.00004 -0.00014 0.00040 0.00028 2.62619 R42 2.61036 0.00034 -0.00011 0.00036 0.00023 2.61059 R43 2.47667 0.00031 -0.00024 0.00031 0.00006 2.47673 R44 2.54778 -0.00012 -0.00010 -0.00000 -0.00010 2.54767 R45 2.52710 -0.00042 -0.00012 -0.00005 -0.00017 2.52693 R46 2.54400 -0.00014 0.00009 -0.00026 -0.00017 2.54383 R47 2.53044 -0.00001 0.00008 -0.00017 -0.00009 2.53035 R48 2.96475 -0.00100 0.00016 0.00006 0.00022 2.96498 R49 2.91105 -0.00060 -0.00043 -0.00044 -0.00087 2.91018 R50 2.90794 0.00001 0.00018 0.00008 0.00026 2.90820 R51 2.91027 -0.00021 0.00023 -0.00077 -0.00053 2.90974 R52 2.91362 -0.00027 0.00013 -0.00055 -0.00042 2.91320 R53 2.08007 -0.00028 -0.00007 -0.00025 -0.00032 2.07975 R54 2.89958 -0.00014 -0.00011 0.00007 -0.00004 2.89954 R55 2.06407 -0.00004 0.00001 0.00001 0.00003 2.06409 R56 2.06832 -0.00006 0.00003 -0.00007 -0.00005 2.06827 R57 2.07001 0.00015 0.00003 -0.00005 -0.00002 2.06999 R58 2.06227 -0.00017 -0.00035 0.00010 -0.00025 2.06202 R59 2.06948 -0.00006 0.00007 -0.00014 -0.00007 2.06941 R60 2.06517 0.00006 -0.00006 0.00025 0.00019 2.06535 R61 2.91262 -0.00010 -0.00032 0.00135 0.00103 2.91364 R62 2.07051 -0.00013 0.00009 -0.00048 -0.00038 2.07013 R63 2.06228 0.00012 -0.00004 0.00022 0.00018 2.06246 R64 2.86776 -0.00036 0.00053 -0.00171 -0.00118 2.86657 R65 2.06647 0.00012 -0.00006 0.00022 0.00016 2.06663 R66 2.06786 0.00030 -0.00007 0.00028 0.00021 2.06807 R67 2.88844 0.00038 0.00019 -0.00065 -0.00046 2.88798 R68 2.06538 0.00016 0.00003 0.00005 0.00008 2.06546 R69 2.07480 -0.00029 0.00019 -0.00097 -0.00078 2.07403 R70 2.06827 0.00002 -0.00005 0.00023 0.00018 2.06845 R71 2.06670 0.00009 -0.00000 0.00021 0.00021 2.06691 R72 2.06949 -0.00018 0.00019 -0.00052 -0.00033 2.06917 R73 2.07680 0.00017 0.00002 0.00010 0.00012 2.07691 R74 2.06525 0.00010 0.00002 -0.00002 0.00000 2.06526 R75 2.06876 -0.00013 -0.00012 0.00012 -0.00000 2.06876 R76 2.91991 0.00046 0.00035 0.00010 0.00048 2.92038 R77 2.07998 -0.00016 -0.00001 0.00008 0.00007 2.08005 R78 2.92966 0.00009 -0.00023 0.00088 0.00061 2.93027 R79 2.06778 0.00024 0.00003 0.00017 0.00021 2.06799 R80 2.91327 -0.00098 0.00026 0.00027 0.00052 2.91379 R81 2.08407 0.00022 -0.00021 0.00050 0.00029 2.08436 R82 2.06767 -0.00011 -0.00003 -0.00010 -0.00013 2.06754 R83 2.66527 0.00006 0.00005 -0.00004 0.00001 2.66528 R84 2.64191 -0.00036 0.00025 -0.00040 -0.00015 2.64176 R85 2.04022 0.00097 0.00018 0.00029 0.00047 2.04068 R86 2.05511 0.00004 0.00008 -0.00009 -0.00001 2.05510 A1 1.68379 -0.00012 -0.00001 -0.00006 -0.00007 1.68372 A2 1.75582 -0.00070 -0.00052 0.00110 0.00059 1.75640 A3 1.79719 -0.00032 -0.00010 0.00198 0.00189 1.79908 A4 2.01758 -0.00017 0.00103 -0.00519 -0.00415 2.01342 A5 1.83015 0.00021 0.00096 -0.00512 -0.00416 1.82599 A6 2.00671 0.00008 -0.00078 0.00371 0.00294 2.00964 A7 2.02308 0.00073 -0.00053 0.00304 0.00251 2.02559 A8 1.75504 0.00124 -0.00026 0.00021 -0.00005 1.75499 A9 1.77320 -0.00094 -0.00077 0.00297 0.00220 1.77540 A10 2.02528 -0.00011 0.00108 -0.00350 -0.00242 2.02286 A11 1.78195 -0.00008 0.00012 -0.00028 -0.00015 1.78180 A12 2.05792 -0.00071 0.00014 -0.00018 -0.00004 2.05789 A13 2.02506 0.00062 -0.00048 0.00131 0.00083 2.02589 A14 1.77943 -0.00010 -0.00006 -0.00037 -0.00042 1.77901 A15 1.77629 0.00019 0.00020 -0.00108 -0.00087 1.77541 A16 2.03473 -0.00031 0.00016 0.00091 0.00107 2.03580 A17 1.79457 -0.00021 -0.00035 0.00125 0.00090 1.79547 A18 2.02427 0.00007 0.00011 -0.00087 -0.00077 2.02350 A19 2.01657 0.00033 -0.00010 0.00014 0.00004 2.01661 A20 2.21028 0.00148 0.00368 -0.01004 -0.00636 2.20393 A21 2.11909 0.00166 -0.00061 0.00099 0.00038 2.11947 A22 2.05867 -0.00023 0.00059 -0.00005 0.00054 2.05920 A23 2.05556 0.00102 -0.00003 0.00241 0.00237 2.05793 A24 1.91031 0.00056 -0.00033 0.00169 0.00137 1.91168 A25 1.92421 0.00016 -0.00019 0.00080 0.00061 1.92482 A26 1.93057 0.00011 0.00008 0.00014 0.00022 1.93079 A27 1.92830 0.00019 -0.00023 0.00073 0.00051 1.92881 A28 1.83792 0.00085 -0.00104 0.00221 0.00117 1.83909 A29 1.83945 -0.00246 -0.00139 0.00293 0.00154 1.84099 A30 1.88774 -0.00001 0.00004 -0.00035 -0.00040 1.88734 A31 2.13811 -0.00040 0.00002 -0.00193 -0.00192 2.13619 A32 2.07418 0.00004 -0.00008 0.00085 0.00076 2.07494 A33 2.07002 0.00035 0.00010 0.00072 0.00081 2.07082 A34 2.12748 -0.00031 -0.00009 0.00087 0.00076 2.12823 A35 2.06521 0.00008 -0.00022 0.00158 0.00134 2.06655 A36 2.07322 0.00025 0.00027 -0.00051 -0.00025 2.07296 A37 2.08109 -0.00007 0.00013 -0.00068 -0.00062 2.08047 A38 2.09651 0.00002 0.00018 -0.00045 -0.00034 2.09617 A39 2.09922 0.00004 0.00014 -0.00053 -0.00046 2.09876 A40 2.24252 0.00091 0.00232 -0.00044 0.00174 2.24425 A41 2.18511 -0.00051 -0.00197 0.00045 -0.00167 2.18345 A42 1.84678 -0.00040 -0.00026 -0.00054 -0.00086 1.84592 A43 1.81651 -0.00005 -0.00010 -0.00007 -0.00017 1.81634 A44 2.06286 -0.00006 -0.00028 0.00021 -0.00008 2.06278 A45 1.95813 0.00024 0.00029 0.00025 0.00055 1.95868 A46 1.83225 0.00005 0.00009 -0.00042 -0.00033 1.83192 A47 1.93497 0.00043 -0.00028 0.00298 0.00270 1.93767 A48 1.93928 -0.00072 0.00088 -0.00421 -0.00334 1.93594 A49 1.91734 -0.00042 0.00045 -0.00201 -0.00156 1.91579 A50 1.91197 0.00019 -0.00096 0.00160 0.00063 1.91260 A51 1.92587 0.00044 -0.00017 0.00192 0.00176 1.92762 A52 1.94513 0.00031 0.00058 0.00100 0.00158 1.94671 A53 1.86512 -0.00007 -0.00149 0.00084 -0.00065 1.86447 A54 1.88026 -0.00007 0.00031 -0.00003 0.00028 1.88054 A55 1.98438 -0.00035 0.00045 -0.00209 -0.00164 1.98275 A56 1.88392 -0.00023 0.00021 -0.00105 -0.00084 1.88308 A57 1.90226 0.00044 -0.00007 0.00146 0.00139 1.90365 A58 1.90046 -0.00024 -0.00001 -0.00039 -0.00040 1.90006 A59 1.91544 0.00013 -0.00001 0.00022 0.00021 1.91565 A60 1.91327 0.00006 0.00004 -0.00008 -0.00003 1.91324 A61 1.90253 0.00001 0.00010 0.00018 0.00028 1.90282 A62 1.92483 0.00002 -0.00001 -0.00015 -0.00016 1.92467 A63 1.90724 0.00001 -0.00011 0.00021 0.00010 1.90735 A64 1.89627 -0.00029 0.00006 -0.00046 -0.00040 1.89587 A65 1.89059 -0.00030 0.00098 -0.00117 -0.00019 1.89041 A66 1.89711 0.00061 -0.00094 0.00208 0.00113 1.89824 A67 1.93557 0.00045 -0.00044 0.00181 0.00137 1.93694 A68 1.93602 -0.00042 0.00020 -0.00166 -0.00146 1.93456 A69 1.90730 -0.00005 0.00016 -0.00058 -0.00042 1.90687 A70 1.96084 -0.00009 0.00009 -0.00045 -0.00036 1.96048 A71 1.88715 0.00002 0.00003 0.00013 0.00016 1.88731 A72 1.88327 -0.00003 -0.00024 0.00043 0.00019 1.88345 A73 1.93007 0.00003 -0.00003 -0.00007 -0.00010 1.92997 A74 1.91163 0.00007 0.00006 0.00018 0.00024 1.91187 A75 1.88891 0.00000 0.00009 -0.00021 -0.00012 1.88879 A76 1.97103 -0.00024 -0.00041 0.00154 0.00113 1.97216 A77 1.89876 -0.00001 0.00022 -0.00076 -0.00054 1.89822 A78 1.85549 0.00026 -0.00118 0.00447 0.00329 1.85878 A79 1.91916 0.00029 -0.00011 0.00074 0.00063 1.91979 A80 1.93557 -0.00039 0.00171 -0.00765 -0.00594 1.92963 A81 1.88061 0.00011 -0.00026 0.00185 0.00158 1.88219 A82 1.89378 0.00138 0.00087 -0.00159 -0.00072 1.89306 A83 1.90509 0.00010 -0.00050 0.00068 0.00018 1.90528 A84 1.91008 -0.00090 -0.00028 0.00106 0.00078 1.91086 A85 1.94175 -0.00033 -0.00045 0.00048 0.00003 1.94178 A86 1.89208 -0.00038 0.00078 -0.00179 -0.00102 1.89106 A87 1.92066 0.00014 -0.00040 0.00113 0.00073 1.92139 A88 1.96222 -0.00077 0.00254 -0.01237 -0.00984 1.95238 A89 1.92666 0.00017 -0.00023 0.00033 0.00010 1.92677 A90 1.90116 0.00013 0.00047 -0.00158 -0.00109 1.90006 A91 1.86112 0.00037 -0.00123 0.00624 0.00497 1.86609 A92 1.92260 0.00030 -0.00087 0.00493 0.00402 1.92662 A93 1.88863 -0.00018 -0.00078 0.00315 0.00235 1.89098 A94 1.93440 -0.00003 0.00056 -0.00057 -0.00000 1.93440 A95 1.92193 0.00002 -0.00025 0.00029 0.00004 1.92197 A96 1.94271 0.00011 -0.00009 0.00079 0.00070 1.94342 A97 1.88805 0.00002 -0.00005 -0.00023 -0.00028 1.88777 A98 1.88726 -0.00012 0.00015 -0.00048 -0.00033 1.88693 A99 1.88785 0.00000 -0.00034 0.00018 -0.00016 1.88768 A100 1.94975 0.00004 0.00010 0.00004 0.00015 1.94990 A101 1.92033 -0.00012 -0.00034 0.00083 0.00049 1.92082 A102 1.94449 0.00025 0.00021 -0.00060 -0.00039 1.94410 A103 1.87035 0.00008 -0.00038 0.00091 0.00053 1.87088 A104 1.89834 -0.00037 0.00026 -0.00156 -0.00130 1.89704 A105 1.87765 0.00012 0.00014 0.00043 0.00057 1.87822 A106 1.87151 0.00072 -0.00128 -0.00080 -0.00208 1.86943 A107 1.81118 -0.00021 -0.00089 0.00170 0.00078 1.81196 A108 1.94383 -0.00032 -0.00015 0.00013 -0.00001 1.94382 A109 2.00986 -0.00004 0.00286 -0.00092 0.00196 2.01182 A110 1.91157 -0.00061 -0.00028 -0.00039 -0.00066 1.91090 A111 1.91389 0.00047 -0.00035 0.00037 0.00001 1.91391 A112 1.92096 0.00027 -0.00000 -0.00032 -0.00029 1.92068 A113 1.85836 -0.00004 -0.00032 0.00064 0.00024 1.85859 A114 1.90969 0.00026 -0.00008 0.00051 0.00046 1.91014 A115 1.95413 -0.00022 -0.00014 0.00202 0.00192 1.95605 A116 1.90565 0.00008 0.00016 -0.00062 -0.00048 1.90517 A117 1.91436 -0.00034 0.00037 -0.00224 -0.00185 1.91250 A118 2.04051 0.00020 0.00084 -0.00159 -0.00072 2.03979 A119 1.96053 -0.00003 -0.00072 -0.00082 -0.00151 1.95902 A120 1.97171 -0.00052 -0.00001 0.00021 0.00019 1.97190 A121 1.75779 0.00002 -0.00080 0.00148 0.00062 1.75841 A122 1.84774 0.00049 0.00052 0.00137 0.00190 1.84964 A123 1.86596 -0.00012 0.00008 -0.00041 -0.00032 1.86564 A124 1.94252 -0.00039 0.00050 -0.00126 -0.00074 1.94178 A125 1.89519 0.00035 -0.00005 0.00172 0.00169 1.89688 A126 1.89834 0.00009 -0.00005 -0.00091 -0.00099 1.89735 A127 1.80984 0.00021 0.00005 0.00059 0.00054 1.81037 A128 1.98365 -0.00026 -0.00023 -0.00051 -0.00071 1.98294 A129 1.93161 0.00003 -0.00020 0.00060 0.00043 1.93204 A130 2.15061 0.00013 0.00018 -0.00030 -0.00011 2.15049 A131 2.07791 -0.00065 -0.00058 0.00043 -0.00014 2.07776 A132 2.05419 0.00053 0.00050 -0.00007 0.00043 2.05462 A133 2.13817 0.00018 -0.00028 0.00141 0.00110 2.13927 A134 2.14248 -0.00061 -0.00048 0.00144 0.00093 2.14341 A135 2.00218 0.00042 0.00082 -0.00330 -0.00251 1.99967 A136 2.07315 -0.00001 -0.00012 0.00016 0.00003 2.07318 A137 2.13070 -0.00002 -0.00001 -0.00002 -0.00003 2.13067 A138 2.07932 0.00003 0.00013 -0.00014 -0.00001 2.07932 A139 2.25870 0.00007 0.00078 -0.00050 0.00025 2.25895 A140 1.83283 0.00018 -0.00013 0.00044 0.00033 1.83316 A141 2.19164 -0.00024 -0.00063 0.00004 -0.00060 2.19103 A142 2.30798 -0.00012 -0.00036 0.00005 -0.00031 2.30767 A143 1.94447 0.00004 0.00007 -0.00007 -0.00001 1.94447 A144 2.03072 0.00008 0.00030 0.00001 0.00032 2.03103 A145 1.98409 0.00023 0.00038 0.00017 0.00057 1.98466 A146 2.11478 0.00044 -0.00158 0.00215 0.00054 2.11531 A147 2.18425 -0.00065 0.00120 -0.00221 -0.00104 2.18321 A148 2.24365 -0.00006 0.00019 -0.00037 -0.00018 2.24347 A149 2.01883 0.00010 -0.00018 0.00049 0.00031 2.01914 A150 2.02068 -0.00004 -0.00002 -0.00008 -0.00010 2.02057 D1 3.01077 0.00004 0.00041 0.00637 0.00678 3.01755 D2 0.92954 0.00009 0.00030 0.00626 0.00655 0.93609 D3 -1.16528 -0.00004 0.00041 0.00591 0.00631 -1.15897 D4 2.56958 0.00102 0.00208 -0.00607 -0.00399 2.56559 D5 0.68270 0.00109 0.00124 -0.00151 -0.00027 0.68243 D6 -1.54117 0.00052 0.00132 -0.00357 -0.00224 -1.54342 D7 -0.97751 0.00091 -0.00186 0.01016 0.00830 -0.96921 D8 0.88326 0.00039 -0.00187 0.01124 0.00937 0.89263 D9 3.12583 0.00156 -0.00235 0.01374 0.01139 3.13722 D10 -2.00990 0.00069 -0.01642 0.06857 0.05215 -1.95775 D11 2.44316 0.00149 -0.01614 0.06830 0.05217 2.49533 D12 0.21049 0.00070 -0.01551 0.06543 0.04992 0.26041 D13 -1.82303 0.00048 0.00636 -0.01874 -0.01239 -1.83542 D14 2.63060 0.00047 0.00648 -0.01924 -0.01276 2.61784 D15 0.41778 0.00047 0.00700 -0.02100 -0.01399 0.40379 D16 2.66102 0.00188 0.00055 0.01594 0.01649 2.67751 D17 -1.79965 0.00121 -0.00030 0.01905 0.01875 -1.78090 D18 0.44165 0.00147 -0.00073 0.02043 0.01970 0.46135 D19 -1.64869 0.00060 -0.00083 0.00974 0.00892 -1.63977 D20 2.82622 -0.00044 -0.00037 0.00879 0.00842 2.83464 D21 0.56428 0.00013 -0.00033 0.00836 0.00803 0.57230 D22 3.06214 0.00001 -0.00080 0.01958 0.01878 3.08092 D23 -1.37079 -0.00018 -0.00113 0.02049 0.01937 -1.35142 D24 0.83948 0.00021 -0.00099 0.02041 0.01941 0.85889 D25 -1.63769 0.00001 0.00223 -0.00754 -0.00531 -1.64301 D26 2.80951 -0.00011 0.00213 -0.00664 -0.00451 2.80500 D27 0.59169 -0.00042 0.00246 -0.00723 -0.00477 0.58693 D28 2.78999 0.00006 -0.00189 0.01068 0.00879 2.79878 D29 -1.65479 -0.00005 -0.00198 0.01032 0.00834 -1.64646 D30 0.56792 0.00009 -0.00218 0.01025 0.00807 0.57599 D31 -3.13959 0.00026 -0.00116 0.00568 0.00452 -3.13506 D32 1.03951 0.00006 -0.00123 0.00444 0.00321 1.04272 D33 -1.03110 -0.00006 -0.00144 0.00463 0.00319 -1.02792 D34 -3.03572 0.00009 0.00531 -0.02816 -0.02285 -3.05857 D35 -0.91699 0.00058 0.00500 -0.02814 -0.02314 -0.94013 D36 1.18594 0.00026 0.00404 -0.02569 -0.02166 1.16429 D37 -1.41286 -0.00036 0.00177 -0.00373 -0.00200 -1.41487 D38 2.88887 -0.00060 0.00148 -0.00474 -0.00322 2.88566 D39 0.78563 -0.00090 0.00179 -0.00594 -0.00415 0.78148 D40 -1.78753 0.00008 -0.00684 0.00014 -0.00670 -1.79423 D41 0.39012 -0.00021 -0.00694 -0.00125 -0.00819 0.38193 D42 2.43209 0.00023 -0.00763 0.00086 -0.00676 2.42533 D43 1.22421 0.00092 0.00516 -0.00027 0.00491 1.22911 D44 -3.03938 0.00108 0.00415 -0.00005 0.00408 -3.03530 D45 -0.92680 0.00052 0.00372 -0.00104 0.00268 -0.92412 D46 -2.80829 -0.00008 -0.00400 0.00039 -0.00360 -2.81189 D47 -0.67386 0.00012 -0.00180 -0.00017 -0.00194 -0.67580 D48 1.38382 0.00040 -0.00279 0.00129 -0.00148 1.38234 D49 2.46826 -0.00020 -0.00035 0.00898 0.00863 2.47689 D50 0.34681 -0.00006 0.00002 0.00632 0.00633 0.35314 D51 -1.72089 0.00023 -0.00020 0.00835 0.00815 -1.71273 D52 -1.76476 0.00079 -0.00963 0.04926 0.03963 -1.72513 D53 2.38257 0.00059 -0.00937 0.04782 0.03845 2.42102 D54 0.36159 0.00034 -0.00857 0.04372 0.03516 0.39675 D55 1.33113 0.00043 -0.00849 0.03963 0.03114 1.36227 D56 -0.80473 0.00023 -0.00823 0.03819 0.02996 -0.77477 D57 -2.82571 -0.00002 -0.00742 0.03409 0.02667 -2.79904 D58 -0.01319 -0.00025 0.00338 -0.00542 -0.00204 -0.01523 D59 -3.12095 -0.00054 -0.00104 -0.00776 -0.00880 -3.12975 D60 -3.10918 0.00012 0.00225 0.00418 0.00642 -3.10275 D61 0.06624 -0.00018 -0.00218 0.00184 -0.00033 0.06591 D62 1.39619 0.00016 0.00248 0.00305 0.00554 1.40173 D63 -2.75220 0.00015 0.00252 0.00276 0.00529 -2.74691 D64 -0.71284 0.00015 0.00251 0.00281 0.00533 -0.70751 D65 -1.54418 -0.00002 0.00272 -0.00807 -0.00536 -1.54953 D66 0.59061 -0.00004 0.00276 -0.00836 -0.00560 0.58501 D67 2.62998 -0.00004 0.00276 -0.00831 -0.00556 2.62442 D68 0.05952 0.00000 -0.00204 0.00282 0.00079 0.06031 D69 -3.10994 -0.00027 0.00083 -0.01488 -0.01404 -3.12398 D70 2.99900 0.00017 -0.00233 0.01423 0.01189 3.01089 D71 -0.17046 -0.00011 0.00054 -0.00347 -0.00293 -0.17339 D72 0.06481 -0.00002 -0.00164 0.00780 0.00616 0.07097 D73 -3.08236 0.00007 -0.00139 0.00713 0.00573 -3.07663 D74 3.08583 -0.00012 0.00139 -0.00799 -0.00660 3.07924 D75 -0.06134 -0.00004 0.00164 -0.00866 -0.00702 -0.06836 D76 2.56704 0.00070 -0.00820 0.02368 0.01547 2.58250 D77 0.56166 0.00051 -0.00783 0.02262 0.01478 0.57644 D78 -1.60457 0.00040 -0.00929 0.02313 0.01383 -1.59073 D79 -0.73714 0.00063 -0.01048 0.01876 0.00829 -0.72885 D80 -2.74251 0.00043 -0.01011 0.01770 0.00760 -2.73491 D81 1.37445 0.00032 -0.01156 0.01821 0.00665 1.38110 D82 -0.13164 0.00075 0.00015 -0.00275 -0.00260 -0.13424 D83 3.01631 0.00060 -0.00016 0.00029 0.00014 3.01645 D84 -3.13533 0.00085 0.00227 0.00135 0.00361 -3.13171 D85 0.01263 0.00070 0.00197 0.00438 0.00635 0.01898 D86 -3.02040 -0.00105 -0.00086 -0.00267 -0.00352 -3.02392 D87 0.10920 -0.00010 -0.00122 0.00745 0.00625 0.11545 D88 -0.01087 -0.00100 -0.00243 -0.00668 -0.00911 -0.01998 D89 3.11873 -0.00006 -0.00278 0.00345 0.00066 3.11939 D90 -3.13115 -0.00046 -0.00076 -0.00217 -0.00293 -3.13408 D91 0.00470 -0.00034 -0.00036 -0.00274 -0.00311 0.00160 D92 0.00387 0.00083 0.00172 0.00579 0.00752 0.01139 D93 -3.12517 -0.00017 0.00212 -0.00484 -0.00271 -3.12788 D94 3.13054 0.00027 0.00069 -0.00097 -0.00028 3.13026 D95 -0.00564 0.00018 0.00045 -0.00031 0.00013 -0.00550 D96 -0.00084 -0.00033 -0.00048 -0.00056 -0.00104 -0.00188 D97 3.13236 0.00017 -0.00093 0.00392 0.00299 3.13534 D98 -3.13017 -0.00000 0.00064 0.00168 0.00232 -3.12785 D99 0.00387 0.00018 0.00100 -0.00193 -0.00093 0.00294 D100 0.00187 0.00015 -0.00023 0.00161 0.00138 0.00325 D101 -3.13132 -0.00035 0.00023 -0.00288 -0.00265 -3.13397 D102 -0.97106 0.00029 -0.00746 0.01967 0.01221 -0.95885 D103 -3.08030 0.00041 -0.00627 0.01933 0.01307 -3.06723 D104 1.09031 0.00025 -0.00662 0.01957 0.01295 1.10326 D105 1.09843 0.00005 -0.00702 0.01857 0.01156 1.10998 D106 -1.01081 0.00017 -0.00582 0.01823 0.01241 -0.99840 D107 -3.12339 -0.00000 -0.00618 0.01847 0.01229 -3.11110 D108 -3.03637 0.00041 -0.00681 0.02018 0.01336 -3.02301 D109 1.13757 0.00053 -0.00562 0.01984 0.01422 1.15179 D110 -0.97501 0.00036 -0.00597 0.02007 0.01410 -0.96091 D111 -3.08735 0.00069 -0.00520 0.01427 0.00907 -3.07828 D112 -1.01130 0.00041 -0.00423 0.01363 0.00941 -1.00188 D113 1.11153 0.00037 -0.00419 0.01300 0.00881 1.12034 D114 1.11451 0.00036 -0.00515 0.01201 0.00687 1.12138 D115 -3.09262 0.00008 -0.00418 0.01138 0.00721 -3.08542 D116 -0.96980 0.00005 -0.00414 0.01075 0.00661 -0.96319 D117 -1.00367 -0.00003 -0.00460 0.00988 0.00528 -0.99839 D118 1.07238 -0.00031 -0.00363 0.00925 0.00562 1.07800 D119 -3.08798 -0.00035 -0.00360 0.00862 0.00502 -3.08297 D120 -0.95427 -0.00008 -0.00487 0.01170 0.00683 -0.94743 D121 -3.04274 -0.00010 -0.00501 0.01216 0.00716 -3.03558 D122 1.14689 -0.00018 -0.00436 0.01124 0.00689 1.15377 D123 1.06298 -0.00002 -0.00465 0.01173 0.00708 1.07005 D124 -1.02549 -0.00003 -0.00479 0.01219 0.00740 -1.01809 D125 -3.11906 -0.00012 -0.00414 0.01127 0.00713 -3.11193 D126 -3.11038 0.00023 -0.00567 0.01365 0.00798 -3.10240 D127 1.08434 0.00021 -0.00581 0.01412 0.00831 1.09264 D128 -1.00922 0.00013 -0.00516 0.01319 0.00803 -1.00119 D129 0.90393 -0.00022 0.00057 0.01142 0.01200 0.91593 D130 2.97906 -0.00017 -0.00006 0.01313 0.01307 2.99212 D131 -1.22323 0.00005 0.00002 0.01383 0.01385 -1.20939 D132 -1.11261 0.00002 0.00054 0.01342 0.01395 -1.09866 D133 0.96252 0.00006 -0.00010 0.01512 0.01502 0.97754 D134 3.04341 0.00029 -0.00002 0.01582 0.01580 3.05921 D135 3.05754 0.00014 0.00071 0.01365 0.01436 3.07190 D136 -1.15052 0.00018 0.00008 0.01535 0.01543 -1.13509 D137 0.93037 0.00041 0.00016 0.01605 0.01621 0.94658 D138 -0.46235 0.00021 0.00664 -0.00286 0.00378 -0.45857 D139 2.64687 0.00050 0.01088 -0.00064 0.01024 2.65711 D140 1.69117 0.00031 0.00660 -0.00234 0.00425 1.69542 D141 -1.48279 0.00061 0.01084 -0.00012 0.01071 -1.47208 D142 -2.48973 0.00010 0.00712 -0.00402 0.00309 -2.48663 D143 0.61949 0.00040 0.01135 -0.00180 0.00956 0.62905 D144 3.08269 -0.00000 -0.00159 0.00260 0.00101 3.08370 D145 0.97240 0.00002 -0.00167 0.00279 0.00112 0.97352 D146 -1.10786 -0.00005 -0.00180 0.00297 0.00117 -1.10669 D147 -1.11123 0.00002 -0.00155 0.00274 0.00119 -1.11004 D148 3.06166 0.00004 -0.00163 0.00294 0.00130 3.06296 D149 0.98140 -0.00002 -0.00176 0.00312 0.00136 0.98276 D150 0.98268 0.00006 -0.00163 0.00303 0.00140 0.98407 D151 -1.12762 0.00008 -0.00171 0.00322 0.00151 -1.12611 D152 3.07531 0.00001 -0.00184 0.00340 0.00156 3.07687 D153 3.11345 -0.00007 0.00022 -0.00914 -0.00892 3.10452 D154 -1.09397 0.00001 0.00011 -0.00911 -0.00898 -1.10295 D155 0.97740 -0.00002 -0.00069 -0.00603 -0.00673 0.97067 D156 -1.04534 -0.00004 0.00014 -0.00852 -0.00838 -1.05372 D157 1.03044 0.00004 0.00003 -0.00848 -0.00844 1.02199 D158 3.10180 0.00001 -0.00077 -0.00540 -0.00618 3.09561 D159 1.03285 0.00004 0.00081 -0.01055 -0.00974 1.02311 D160 3.10862 0.00012 0.00071 -0.01052 -0.00980 3.09882 D161 -1.10320 0.00008 -0.00009 -0.00744 -0.00754 -1.11075 D162 1.04653 0.00112 -0.00628 0.01941 0.01316 1.05969 D163 3.10985 0.00110 -0.00678 0.02129 0.01448 3.12433 D164 -1.04996 0.00058 -0.00629 0.01937 0.01307 -1.03688 D165 -1.04952 0.00031 -0.00596 0.01930 0.01338 -1.03615 D166 1.01380 0.00030 -0.00645 0.02118 0.01470 1.02850 D167 3.13718 -0.00023 -0.00596 0.01925 0.01329 -3.13272 D168 3.11944 0.00060 -0.00569 0.01878 0.01312 3.13255 D169 -1.10042 0.00059 -0.00619 0.02065 0.01444 -1.08599 D170 1.02295 0.00006 -0.00570 0.01873 0.01303 1.03598 D171 1.91996 -0.00033 0.01993 -0.10287 -0.08293 1.83703 D172 -1.19369 -0.00006 0.01704 -0.08512 -0.06807 -1.26176 D173 -0.19380 -0.00033 0.01954 -0.10001 -0.08045 -0.27425 D174 2.97574 -0.00006 0.01666 -0.08226 -0.06559 2.91015 D175 -2.23934 -0.00048 0.02169 -0.10988 -0.08822 -2.32756 D176 0.93020 -0.00021 0.01880 -0.09213 -0.07336 0.85684 D177 2.84282 0.00011 0.00162 -0.00684 -0.00523 2.83759 D178 0.71379 0.00002 0.00262 -0.00602 -0.00341 0.71038 D179 -1.22696 -0.00001 0.00267 -0.00657 -0.00390 -1.23085 D180 -1.40050 0.00083 0.00093 -0.00718 -0.00625 -1.40675 D181 2.75365 0.00074 0.00194 -0.00637 -0.00442 2.74922 D182 0.81290 0.00070 0.00199 -0.00691 -0.00491 0.80799 D183 0.76450 0.00038 0.00244 -0.00809 -0.00565 0.75885 D184 -1.36454 0.00028 0.00345 -0.00727 -0.00383 -1.36836 D185 2.97791 0.00025 0.00349 -0.00782 -0.00432 2.97359 D186 -1.91420 -0.00017 0.00164 -0.01176 -0.01011 -1.92431 D187 0.12014 0.00017 0.00183 -0.01001 -0.00818 0.11196 D188 2.21853 0.00020 0.00149 -0.00918 -0.00769 2.21084 D189 2.26879 -0.00035 0.00193 -0.01296 -0.01103 2.25777 D190 -1.98005 -0.00001 0.00212 -0.01121 -0.00909 -1.98915 D191 0.11833 0.00002 0.00178 -0.01038 -0.00861 0.10973 D192 0.15043 -0.00007 0.00156 -0.01198 -0.01042 0.14001 D193 2.18477 0.00028 0.00175 -0.01023 -0.00848 2.17628 D194 -2.00003 0.00031 0.00142 -0.00939 -0.00800 -2.00803 D195 -0.60680 -0.00058 -0.00232 0.01090 0.00857 -0.59823 D196 -2.67412 -0.00040 -0.00290 0.01126 0.00836 -2.66576 D197 1.47571 -0.00024 -0.00255 0.01121 0.00867 1.48438 D198 1.57749 -0.00034 -0.00219 0.00951 0.00731 1.58480 D199 -0.48983 -0.00015 -0.00277 0.00987 0.00711 -0.48272 D200 -2.62318 0.00001 -0.00242 0.00981 0.00741 -2.61577 D201 -2.77906 0.00017 -0.00191 0.01146 0.00954 -2.76953 D202 1.43680 0.00035 -0.00249 0.01182 0.00933 1.44613 D203 -0.69655 0.00051 -0.00214 0.01177 0.00963 -0.68692 D204 0.00999 0.00013 0.00039 0.00007 0.00046 0.01044 D205 -3.12564 0.00000 -0.00002 0.00066 0.00064 -3.12500 D206 -3.13721 0.00022 0.00064 -0.00061 0.00003 -3.13718 D207 0.01035 0.00009 0.00023 -0.00001 0.00022 0.01057 D208 -0.01117 -0.00024 -0.00106 -0.00116 -0.00222 -0.01339 D209 3.12568 -0.00014 -0.00073 -0.00164 -0.00237 3.12331 D210 3.13647 -0.00039 -0.00135 0.00172 0.00037 3.13684 D211 -0.00987 -0.00029 -0.00102 0.00125 0.00023 -0.00965 Item Value Threshold Converged? Maximum Force 0.003539 0.002500 NO RMS Force 0.000527 0.001667 YES Maximum Displacement 0.258904 0.010000 NO RMS Displacement 0.070159 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H36N7O16P3S)] Deg. of freedom 246 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 12.567365 1.591537 0.856580 2 15 0 -0.774788 -3.400567 -2.648257 3 15 0 -3.064200 -3.683755 -0.866002 4 15 0 -6.329525 -0.188570 3.358558 5 8 0 -1.482162 -3.796696 -1.219509 6 8 0 0.643538 -2.878070 -2.139572 7 8 0 -3.062657 -2.389548 0.074139 8 8 0 -5.524344 0.884450 2.477778 9 8 0 -1.568761 -2.061277 -3.091226 10 8 0 -3.247144 -4.877474 0.202874 11 8 0 -6.348030 0.516104 4.806762 12 8 0 -7.840444 0.025499 2.835371 13 8 0 1.502493 0.686185 -0.120812 14 8 0 -5.468797 2.958708 0.831113 15 8 0 -2.952080 0.417172 0.395435 16 8 0 -0.722080 -4.479134 -3.644861 17 8 0 -3.985230 -3.698773 -2.019297 18 8 0 -5.832709 -1.584427 3.323137 19 8 0 4.082237 1.098097 0.087716 20 8 0 8.965937 -1.247550 2.301292 21 7 0 4.393990 -0.672212 1.485214 22 7 0 8.588200 0.658752 1.115711 23 7 0 -0.693175 5.731038 -3.212129 24 7 0 -2.491513 2.541141 -0.392550 25 7 0 -0.631436 3.198949 -1.497732 26 7 0 -2.898906 5.960397 -2.520765 27 7 0 -3.988720 4.387026 -1.054789 28 6 0 2.242850 -1.536214 -0.888183 29 6 0 2.258546 -0.447926 0.241921 30 6 0 10.988075 0.712472 0.477510 31 6 0 0.751189 -1.809254 -1.156515 32 6 0 9.887794 1.247613 1.403411 33 6 0 5.734105 -0.284512 1.903731 34 6 0 -4.272943 -1.598331 0.142638 35 6 0 6.843922 -1.047364 1.152991 36 6 0 2.914566 -1.011274 -2.169435 37 6 0 2.927425 -2.831312 -0.413875 38 6 0 -3.275958 1.786213 0.573620 39 6 0 -3.997837 -0.372075 0.992154 40 6 0 -4.806118 1.834014 0.362469 41 6 0 -5.238585 0.551562 1.101240 42 6 0 3.672598 0.053226 0.596643 43 6 0 8.237996 -0.584073 1.574274 44 6 0 -1.740158 5.271860 -2.492741 45 6 0 -2.821158 3.717196 -1.040336 46 6 0 -1.659876 4.093774 -1.721437 47 6 0 -1.158113 2.300769 -0.701721 48 6 0 -3.931612 5.487981 -1.814766 49 1 0 13.354749 0.840779 0.058056 50 1 0 -2.105082 -2.247414 -3.880007 51 1 0 -3.538727 -5.689220 -0.245187 52 1 0 -5.605914 0.202762 5.349204 53 1 0 -8.386830 -0.749474 3.046565 54 1 0 2.159791 1.364232 -0.380352 55 1 0 -5.196598 3.692999 0.232482 56 1 0 4.004836 -1.536879 1.833910 57 1 0 7.998132 1.108007 0.428636 58 1 0 -0.780083 6.607456 -3.702776 59 1 0 0.197965 5.262564 -3.163404 60 1 0 1.796566 -0.885989 1.139639 61 1 0 11.110600 -0.358747 0.652242 62 1 0 10.716862 0.879182 -0.569647 63 1 0 0.240518 -2.130006 -0.242064 64 1 0 0.258319 -0.919052 -1.550567 65 1 0 9.798355 2.334744 1.306680 66 1 0 10.139203 1.016450 2.441616 67 1 0 5.828490 -0.451498 2.982271 68 1 0 5.816993 0.788627 1.722986 69 1 0 -4.577055 -1.319013 -0.870026 70 1 0 -5.063430 -2.181431 0.625112 71 1 0 6.784975 -2.116904 1.370357 72 1 0 6.703985 -0.906004 0.073638 73 1 0 2.510161 -3.186554 0.538814 74 1 0 2.458579 -0.069292 -2.490128 75 1 0 2.800722 -1.738075 -2.978825 76 1 0 3.984511 -0.836573 -2.015726 77 1 0 2.776510 -3.625863 -1.148936 78 1 0 4.006566 -2.691622 -0.293895 79 1 0 -3.031765 2.127019 1.591359 80 1 0 -3.688426 -0.690213 1.992460 81 1 0 -4.969863 1.654788 -0.713477 82 1 0 -6.140384 0.129488 0.647742 83 1 0 -0.636962 1.443554 -0.302055 84 1 0 -4.843881 6.078121 -1.861446 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0586489 0.0207214 0.0185610 808 basis functions, 1584 primitive gaussians, 808 cartesian basis functions 200 alpha electrons 200 beta electrons nuclear repulsion energy 7478.4216340990 Hartrees. NAtoms= 84 NActive= 84 NUniq= 84 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) (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) (A) (A) (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= 9.98D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -3831.27813950 A.U. after 11 cycles Convg = 0.8864D-08 -V/T = 2.0071 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003412547 RMS 0.000464677 Step number 30 out of a maximum of 457 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.41D+00 RLast= 2.59D-01 DXMaxT set to 7.76D-01 Eigenvalues --- 0.00043 0.00227 0.00232 0.00244 0.00265 Eigenvalues --- 0.00299 0.00339 0.00362 0.00479 0.00606 Eigenvalues --- 0.00741 0.01080 0.01225 0.01585 0.01646 Eigenvalues --- 0.01756 0.01859 0.01901 0.02093 0.02110 Eigenvalues --- 0.02183 0.02210 0.02232 0.02246 0.02326 Eigenvalues --- 0.02351 0.02375 0.02397 0.02444 0.02495 Eigenvalues --- 0.02607 0.02756 0.02837 0.02888 0.02920 Eigenvalues --- 0.02955 0.03035 0.03156 0.03401 0.03568 Eigenvalues --- 0.03875 0.04386 0.04402 0.04430 0.04463 Eigenvalues --- 0.04567 0.04859 0.04984 0.05036 0.05052 Eigenvalues --- 0.05076 0.05179 0.05275 0.05360 0.05396 Eigenvalues --- 0.05418 0.05435 0.05458 0.05479 0.05492 Eigenvalues --- 0.05498 0.05505 0.05530 0.05549 0.05589 Eigenvalues --- 0.05601 0.05704 0.05742 0.05768 0.05804 Eigenvalues --- 0.05848 0.05903 0.06348 0.06492 0.06560 Eigenvalues --- 0.06827 0.07234 0.07612 0.08918 0.08970 Eigenvalues --- 0.09502 0.09788 0.09937 0.10230 0.10718 Eigenvalues --- 0.10898 0.11657 0.11886 0.12846 0.12955 Eigenvalues --- 0.13016 0.13536 0.13556 0.13788 0.14036 Eigenvalues --- 0.14122 0.14135 0.14180 0.14296 0.14893 Eigenvalues --- 0.15245 0.15351 0.15704 0.15780 0.15835 Eigenvalues --- 0.15957 0.15982 0.15995 0.16000 0.16001 Eigenvalues --- 0.16001 0.16003 0.16008 0.16026 0.16031 Eigenvalues --- 0.16061 0.16077 0.16159 0.16222 0.16378 Eigenvalues --- 0.16545 0.16926 0.17230 0.17619 0.17976 Eigenvalues --- 0.18413 0.19100 0.19296 0.20457 0.20630 Eigenvalues --- 0.21297 0.21545 0.21657 0.21768 0.21817 Eigenvalues --- 0.21961 0.21996 0.22008 0.22058 0.22095 Eigenvalues --- 0.22185 0.22376 0.23137 0.23487 0.23832 Eigenvalues --- 0.23976 0.24125 0.24680 0.24884 0.24993 Eigenvalues --- 0.25005 0.25026 0.25062 0.25207 0.25239 Eigenvalues --- 0.25433 0.25580 0.26006 0.26233 0.26414 Eigenvalues --- 0.26658 0.26781 0.27112 0.27211 0.27666 Eigenvalues --- 0.28038 0.28196 0.29687 0.33507 0.33858 Eigenvalues --- 0.33955 0.34065 0.34130 0.34149 0.34203 Eigenvalues --- 0.34224 0.34266 0.34294 0.34300 0.34343 Eigenvalues --- 0.34432 0.34462 0.34487 0.34539 0.34568 Eigenvalues --- 0.34576 0.34668 0.34675 0.34805 0.35077 Eigenvalues --- 0.35313 0.36188 0.36686 0.37912 0.38621 Eigenvalues --- 0.39057 0.39801 0.40353 0.40784 0.42430 Eigenvalues --- 0.43216 0.44074 0.44255 0.45211 0.47490 Eigenvalues --- 0.47923 0.49100 0.50135 0.50364 0.50853 Eigenvalues --- 0.51367 0.51617 0.52164 0.52912 0.53409 Eigenvalues --- 0.55117 0.55554 0.56216 0.58966 0.61091 Eigenvalues --- 0.61142 0.61866 0.64030 0.64532 0.65161 Eigenvalues --- 0.69428 0.70213 0.70516 0.76563 0.76779 Eigenvalues --- 0.77044 0.78773 0.89410 0.93247 0.93545 Eigenvalues --- 0.94225 0.94711 0.97667 0.98553 0.98969 Eigenvalues --- 0.99403 1.00058 1.00693 1.01138 1.02138 Eigenvalues --- 2.741751000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 3.80141 -2.26628 -0.72666 -0.16824 1.54165 DIIS coeff's: -2.12677 0.83814 -0.93300 1.03976 Cosine: 0.681 > 0.410 Length: 1.419 GDIIS step was calculated using 9 of the last 29 vectors. Maximum step size ( 0.776) exceeded in Quadratic search. -- Step size scaled by 0.451 Iteration 1 RMS(Cart)= 0.20868819 RMS(Int)= 0.00616509 Iteration 2 RMS(Cart)= 0.01918172 RMS(Int)= 0.00022976 Iteration 3 RMS(Cart)= 0.00031340 RMS(Int)= 0.00005418 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00005418 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.48991 0.00007 -0.00025 0.00007 -0.00018 3.48974 R2 2.55026 0.00004 0.00005 0.00037 0.00042 2.55068 R3 3.10434 0.00134 0.00404 0.00399 0.00803 3.11238 R4 3.01375 -0.00341 -0.00171 -0.00331 -0.00502 3.00873 R5 3.05897 -0.00234 -0.00001 -0.00172 -0.00173 3.05724 R6 2.77687 0.00057 0.00018 0.00006 0.00024 2.77711 R7 3.07077 0.00087 0.00137 -0.00018 0.00119 3.07196 R8 3.02288 -0.00068 -0.00085 -0.00117 -0.00202 3.02086 R9 3.04764 -0.00163 -0.00025 -0.00175 -0.00199 3.04564 R10 2.78926 0.00118 0.00083 0.00124 0.00207 2.79132 R11 3.03268 -0.00058 -0.00064 -0.00177 -0.00241 3.03027 R12 3.04369 -0.00138 -0.00088 -0.00169 -0.00256 3.04113 R13 3.04851 -0.00133 0.00083 -0.00048 0.00035 3.04887 R14 2.80068 0.00039 -0.00045 0.00015 -0.00030 2.80038 R15 2.75171 -0.00115 0.00062 -0.00032 0.00030 2.75201 R16 2.73554 -0.00007 0.00033 -0.00029 0.00005 2.73559 R17 2.73020 -0.00099 0.00182 -0.00076 0.00106 2.73126 R18 1.83650 0.00067 0.00085 0.00036 0.00120 1.83771 R19 1.83674 0.00069 0.00059 0.00010 0.00069 1.83743 R20 1.83524 0.00046 0.00035 -0.00015 0.00020 1.83544 R21 1.83578 0.00050 0.00046 -0.00010 0.00036 1.83614 R22 2.66538 0.00152 0.00073 0.00010 0.00083 2.66621 R23 1.85073 0.00014 -0.00023 0.00028 0.00005 1.85077 R24 2.62101 -0.00021 0.00054 0.00174 0.00228 2.62329 R25 1.86273 0.00071 0.00013 0.00223 0.00235 1.86509 R26 2.67976 0.00021 -0.00114 -0.00014 -0.00135 2.67841 R27 2.72054 -0.00029 -0.00107 -0.00034 -0.00138 2.71916 R28 2.32871 0.00001 -0.00013 -0.00012 -0.00025 2.32846 R29 2.31339 0.00001 -0.00015 0.00031 0.00016 2.31355 R30 2.75237 0.00047 0.00020 -0.00057 -0.00038 2.75200 R31 2.56072 0.00069 0.00048 0.00012 0.00059 2.56131 R32 1.90916 0.00030 0.00036 0.00002 0.00039 1.90955 R33 2.75049 0.00047 0.00018 -0.00038 -0.00020 2.75029 R34 2.58936 0.00034 0.00021 0.00008 0.00029 2.58965 R35 1.91048 0.00009 0.00024 0.00002 0.00026 1.91074 R36 2.55255 0.00015 0.00033 0.00026 0.00059 2.55314 R37 1.90516 0.00025 0.00028 0.00001 0.00029 1.90545 R38 1.90476 0.00019 0.00022 -0.00001 0.00021 1.90497 R39 2.75067 0.00028 0.00133 0.00073 0.00206 2.75274 R40 2.61261 -0.00002 0.00269 -0.00063 0.00203 2.61464 R41 2.62619 -0.00005 0.00069 0.00019 0.00085 2.62705 R42 2.61059 0.00063 0.00076 0.00052 0.00133 2.61192 R43 2.47673 0.00039 -0.00045 0.00094 0.00052 2.47725 R44 2.54767 0.00001 -0.00005 -0.00002 -0.00006 2.54761 R45 2.52693 -0.00010 -0.00040 0.00005 -0.00033 2.52660 R46 2.54383 -0.00013 0.00071 -0.00075 -0.00005 2.54378 R47 2.53035 -0.00002 0.00016 -0.00026 -0.00009 2.53026 R48 2.96498 -0.00082 0.00172 -0.00026 0.00146 2.96644 R49 2.91018 -0.00041 -0.00068 -0.00026 -0.00094 2.90924 R50 2.90820 -0.00016 0.00018 -0.00022 -0.00004 2.90816 R51 2.90974 -0.00013 -0.00108 -0.00038 -0.00146 2.90828 R52 2.91320 -0.00000 0.00139 -0.00224 -0.00085 2.91235 R53 2.07975 -0.00022 -0.00070 -0.00052 -0.00122 2.07853 R54 2.89954 -0.00012 0.00001 -0.00029 -0.00028 2.89926 R55 2.06409 -0.00004 0.00006 0.00000 0.00006 2.06415 R56 2.06827 -0.00006 0.00000 -0.00017 -0.00017 2.06810 R57 2.06999 0.00010 -0.00003 -0.00009 -0.00012 2.06987 R58 2.06202 -0.00012 -0.00039 -0.00049 -0.00088 2.06114 R59 2.06941 -0.00004 -0.00010 -0.00010 -0.00020 2.06921 R60 2.06535 0.00002 0.00028 0.00015 0.00043 2.06578 R61 2.91364 -0.00008 0.00182 0.00107 0.00289 2.91653 R62 2.07013 -0.00019 -0.00065 -0.00088 -0.00153 2.06860 R63 2.06246 0.00013 0.00002 0.00072 0.00074 2.06319 R64 2.86657 -0.00015 -0.00150 0.00035 -0.00115 2.86542 R65 2.06663 0.00007 0.00030 -0.00006 0.00024 2.06687 R66 2.06807 0.00024 0.00035 0.00043 0.00077 2.06884 R67 2.88798 0.00034 -0.00032 -0.00149 -0.00180 2.88618 R68 2.06546 0.00013 0.00002 0.00020 0.00022 2.06568 R69 2.07403 -0.00019 -0.00094 -0.00102 -0.00197 2.07206 R70 2.06845 0.00000 0.00020 0.00005 0.00025 2.06870 R71 2.06691 0.00003 0.00003 0.00034 0.00037 2.06728 R72 2.06917 -0.00003 -0.00038 0.00034 -0.00003 2.06913 R73 2.07691 0.00009 0.00046 -0.00039 0.00006 2.07698 R74 2.06526 0.00007 0.00003 0.00011 0.00014 2.06540 R75 2.06876 -0.00016 -0.00038 0.00020 -0.00018 2.06858 R76 2.92038 -0.00031 -0.00162 -0.00001 -0.00170 2.91868 R77 2.08005 -0.00015 -0.00014 -0.00013 -0.00027 2.07978 R78 2.93027 0.00025 0.00022 0.00191 0.00223 2.93250 R79 2.06799 0.00026 0.00053 0.00041 0.00094 2.06893 R80 2.91379 -0.00069 -0.00017 0.00011 -0.00005 2.91374 R81 2.08436 0.00007 -0.00029 0.00040 0.00011 2.08447 R82 2.06754 -0.00008 -0.00027 -0.00037 -0.00064 2.06690 R83 2.66528 -0.00002 -0.00005 -0.00013 -0.00019 2.66509 R84 2.64176 -0.00051 -0.00032 -0.00078 -0.00112 2.64064 R85 2.04068 0.00088 0.00078 0.00128 0.00206 2.04275 R86 2.05510 0.00005 0.00023 -0.00020 0.00004 2.05513 A1 1.68372 -0.00007 0.00015 -0.00030 -0.00016 1.68356 A2 1.75640 -0.00040 -0.00004 0.00111 0.00110 1.75751 A3 1.79908 -0.00020 0.00273 0.00438 0.00711 1.80619 A4 2.01342 -0.00025 -0.00609 -0.00635 -0.01245 2.00098 A5 1.82599 -0.00006 -0.00670 -0.00576 -0.01244 1.81355 A6 2.00964 0.00014 0.00532 0.00245 0.00778 2.01742 A7 2.02559 0.00063 0.00392 0.00395 0.00790 2.03349 A8 1.75499 0.00064 -0.00391 0.00211 -0.00181 1.75318 A9 1.77540 -0.00046 0.00430 0.00369 0.00800 1.78340 A10 2.02286 -0.00010 -0.00296 -0.00332 -0.00630 2.01656 A11 1.78180 -0.00021 0.00084 -0.00046 0.00039 1.78219 A12 2.05789 -0.00037 0.00096 -0.00163 -0.00069 2.05720 A13 2.02589 0.00050 0.00099 0.00061 0.00161 2.02750 A14 1.77901 -0.00005 -0.00095 -0.00019 -0.00114 1.77787 A15 1.77541 0.00019 -0.00121 -0.00070 -0.00192 1.77350 A16 2.03580 -0.00038 0.00198 0.00004 0.00201 2.03782 A17 1.79547 -0.00021 0.00199 0.00052 0.00251 1.79798 A18 2.02350 0.00011 -0.00127 -0.00069 -0.00196 2.02155 A19 2.01661 0.00033 -0.00054 0.00096 0.00043 2.01704 A20 2.20393 0.00113 -0.00971 -0.01094 -0.02064 2.18328 A21 2.11947 0.00107 -0.00179 0.00468 0.00289 2.12236 A22 2.05920 0.00045 0.00238 -0.00095 0.00144 2.06064 A23 2.05793 0.00068 0.00349 0.00181 0.00531 2.06324 A24 1.91168 0.00058 0.00070 0.00384 0.00454 1.91622 A25 1.92482 0.00023 -0.00007 0.00254 0.00247 1.92729 A26 1.93079 0.00009 0.00042 0.00013 0.00054 1.93134 A27 1.92881 0.00019 -0.00012 0.00164 0.00151 1.93032 A28 1.83909 0.00059 0.00241 0.00111 0.00352 1.84261 A29 1.84099 -0.00269 -0.00647 0.00360 -0.00287 1.83813 A30 1.88734 -0.00007 -0.00226 0.00054 -0.00139 1.88594 A31 2.13619 -0.00036 -0.00282 -0.00334 -0.00628 2.12990 A32 2.07494 0.00005 0.00136 0.00122 0.00246 2.07740 A33 2.07082 0.00029 0.00094 0.00146 0.00227 2.07309 A34 2.12823 -0.00039 0.00060 0.00046 0.00090 2.12913 A35 2.06655 0.00010 0.00242 0.00202 0.00428 2.07082 A36 2.07296 0.00031 -0.00021 0.00010 -0.00028 2.07268 A37 2.08047 -0.00006 -0.00097 -0.00083 -0.00203 2.07844 A38 2.09617 0.00001 -0.00051 -0.00092 -0.00166 2.09451 A39 2.09876 0.00004 -0.00063 -0.00070 -0.00157 2.09719 A40 2.24425 -0.00125 0.00222 -0.00267 -0.00022 2.24403 A41 2.18345 0.00099 -0.00194 0.00150 -0.00016 2.18329 A42 1.84592 0.00027 -0.00137 0.00103 -0.00027 1.84566 A43 1.81634 -0.00006 -0.00040 0.00060 0.00021 1.81656 A44 2.06278 0.00011 -0.00013 0.00024 0.00013 2.06291 A45 1.95868 -0.00033 0.00064 -0.00043 0.00019 1.95887 A46 1.83192 -0.00015 -0.00199 0.00233 0.00034 1.83226 A47 1.93767 0.00011 0.00141 0.00068 0.00210 1.93977 A48 1.93594 -0.00012 -0.00351 -0.00057 -0.00409 1.93185 A49 1.91579 -0.00006 -0.00111 -0.00043 -0.00154 1.91424 A50 1.91260 0.00001 0.00223 -0.00167 0.00056 1.91316 A51 1.92762 0.00020 0.00276 -0.00027 0.00249 1.93011 A52 1.94671 -0.00033 0.00082 0.00090 0.00170 1.94841 A53 1.86447 0.00004 0.00285 -0.00615 -0.00331 1.86115 A54 1.88054 0.00009 0.00064 0.00126 0.00189 1.88243 A55 1.98275 0.00018 -0.00432 -0.00222 -0.00654 1.97621 A56 1.88308 -0.00015 -0.00082 0.00100 0.00019 1.88328 A57 1.90365 0.00018 0.00109 0.00554 0.00663 1.91028 A58 1.90006 -0.00019 -0.00083 -0.00011 -0.00093 1.89913 A59 1.91565 0.00011 0.00017 0.00059 0.00076 1.91641 A60 1.91324 0.00005 -0.00013 0.00031 0.00017 1.91341 A61 1.90282 -0.00001 0.00072 -0.00061 0.00011 1.90293 A62 1.92467 0.00003 0.00013 -0.00055 -0.00042 1.92425 A63 1.90735 0.00001 -0.00006 0.00037 0.00030 1.90765 A64 1.89587 0.00006 0.00273 -0.00365 -0.00092 1.89495 A65 1.89041 -0.00032 -0.00252 -0.00034 -0.00285 1.88755 A66 1.89824 0.00036 0.00156 0.00186 0.00342 1.90166 A67 1.93694 0.00030 0.00135 0.00143 0.00279 1.93973 A68 1.93456 -0.00039 -0.00219 0.00071 -0.00148 1.93307 A69 1.90687 -0.00001 -0.00093 -0.00002 -0.00095 1.90592 A70 1.96048 -0.00004 0.00005 -0.00114 -0.00109 1.95939 A71 1.88731 0.00001 0.00027 0.00031 0.00058 1.88789 A72 1.88345 -0.00007 -0.00079 0.00069 -0.00009 1.88336 A73 1.92997 0.00002 0.00010 -0.00023 -0.00013 1.92984 A74 1.91187 0.00005 0.00042 -0.00016 0.00026 1.91213 A75 1.88879 0.00003 -0.00008 0.00061 0.00053 1.88933 A76 1.97216 -0.00028 0.00201 0.00039 0.00241 1.97457 A77 1.89822 0.00005 -0.00109 -0.00001 -0.00111 1.89711 A78 1.85878 0.00015 0.00488 0.00456 0.00944 1.86822 A79 1.91979 0.00021 0.00034 0.00128 0.00161 1.92140 A80 1.92963 -0.00019 -0.00777 -0.00915 -0.01692 1.91272 A81 1.88219 0.00008 0.00182 0.00325 0.00505 1.88724 A82 1.89306 0.00062 -0.00396 0.00302 -0.00094 1.89212 A83 1.90528 0.00008 0.00115 -0.00312 -0.00197 1.90331 A84 1.91086 -0.00053 0.00233 -0.00064 0.00170 1.91256 A85 1.94178 -0.00009 0.00098 -0.00192 -0.00095 1.94084 A86 1.89106 -0.00009 -0.00074 0.00246 0.00172 1.89279 A87 1.92139 0.00001 0.00020 0.00029 0.00048 1.92187 A88 1.95238 -0.00053 -0.01389 -0.01623 -0.03013 1.92225 A89 1.92677 0.00014 0.00000 0.00006 0.00013 1.92689 A90 1.90006 0.00005 -0.00138 -0.00178 -0.00307 1.89700 A91 1.86609 0.00018 0.00621 0.00702 0.01306 1.87915 A92 1.92662 0.00033 0.00642 0.00880 0.01501 1.94162 A93 1.89098 -0.00017 0.00328 0.00286 0.00597 1.89695 A94 1.93440 -0.00004 -0.00068 0.00069 0.00000 1.93440 A95 1.92197 -0.00000 0.00060 0.00045 0.00106 1.92302 A96 1.94342 0.00010 0.00076 0.00036 0.00112 1.94453 A97 1.88777 0.00007 0.00063 -0.00080 -0.00017 1.88760 A98 1.88693 -0.00011 -0.00073 -0.00052 -0.00125 1.88568 A99 1.88768 -0.00001 -0.00060 -0.00026 -0.00085 1.88683 A100 1.94990 -0.00010 0.00064 -0.00184 -0.00120 1.94870 A101 1.92082 -0.00008 -0.00060 0.00190 0.00130 1.92212 A102 1.94410 0.00022 -0.00068 -0.00070 -0.00137 1.94273 A103 1.87088 0.00009 0.00019 0.00085 0.00104 1.87192 A104 1.89704 -0.00018 -0.00086 0.00033 -0.00053 1.89651 A105 1.87822 0.00004 0.00137 -0.00047 0.00090 1.87912 A106 1.86943 0.00142 0.00159 0.00138 0.00294 1.87238 A107 1.81196 -0.00001 0.00158 0.00054 0.00220 1.81416 A108 1.94382 -0.00036 -0.00155 0.00080 -0.00077 1.94305 A109 2.01182 -0.00157 -0.00143 -0.00160 -0.00308 2.00874 A110 1.91090 -0.00017 -0.00066 0.00002 -0.00065 1.91025 A111 1.91391 0.00071 0.00052 -0.00098 -0.00045 1.91345 A112 1.92068 0.00018 -0.00158 0.00059 -0.00111 1.91957 A113 1.85859 -0.00019 0.00112 -0.00074 0.00063 1.85922 A114 1.91014 0.00026 0.00097 0.00051 0.00143 1.91157 A115 1.95605 -0.00001 0.00277 0.00184 0.00451 1.96056 A116 1.90517 -0.00008 -0.00105 -0.00055 -0.00153 1.90364 A117 1.91250 -0.00016 -0.00221 -0.00167 -0.00391 1.90860 A118 2.03979 -0.00019 -0.00430 -0.00029 -0.00468 2.03511 A119 1.95902 0.00039 0.00277 0.00117 0.00388 1.96290 A120 1.97190 -0.00058 -0.00082 -0.00185 -0.00266 1.96924 A121 1.75841 -0.00001 0.00141 -0.00019 0.00138 1.75980 A122 1.84964 0.00043 0.00275 0.00156 0.00431 1.85395 A123 1.86564 0.00004 -0.00144 -0.00017 -0.00165 1.86399 A124 1.94178 -0.00037 -0.00143 -0.00205 -0.00354 1.93824 A125 1.89688 0.00019 0.00253 0.00178 0.00424 1.90113 A126 1.89735 0.00012 -0.00145 0.00019 -0.00119 1.89616 A127 1.81037 0.00015 -0.00075 0.00035 -0.00011 1.81027 A128 1.98294 -0.00015 -0.00067 -0.00191 -0.00270 1.98024 A129 1.93204 0.00008 0.00198 0.00185 0.00376 1.93581 A130 2.15049 -0.00018 -0.00114 0.00097 -0.00017 2.15032 A131 2.07776 -0.00057 0.00039 -0.00141 -0.00103 2.07673 A132 2.05462 0.00076 0.00084 0.00047 0.00130 2.05592 A133 2.13927 0.00000 0.00116 0.00201 0.00305 2.14232 A134 2.14341 -0.00077 0.00177 -0.00010 0.00155 2.14496 A135 1.99967 0.00077 -0.00357 -0.00218 -0.00588 1.99380 A136 2.07318 0.00005 -0.00018 0.00026 0.00008 2.07326 A137 2.13067 0.00002 -0.00008 -0.00004 -0.00011 2.13056 A138 2.07932 -0.00007 0.00026 -0.00023 0.00003 2.07934 A139 2.25895 -0.00062 0.00078 -0.00111 -0.00024 2.25871 A140 1.83316 0.00008 0.00005 0.00011 0.00011 1.83326 A141 2.19103 0.00055 -0.00092 0.00101 0.00014 2.19118 A142 2.30767 0.00024 -0.00077 0.00067 -0.00008 2.30759 A143 1.94447 -0.00001 0.00039 -0.00025 0.00014 1.94461 A144 2.03103 -0.00023 0.00036 -0.00040 -0.00005 2.03099 A145 1.98466 -0.00029 0.00116 -0.00147 -0.00042 1.98424 A146 2.11531 0.00054 -0.00014 0.00283 0.00267 2.11798 A147 2.18321 -0.00025 -0.00090 -0.00137 -0.00228 2.18093 A148 2.24347 -0.00003 -0.00025 -0.00019 -0.00044 2.24303 A149 2.01914 0.00005 0.00024 0.00040 0.00064 2.01977 A150 2.02057 -0.00002 0.00004 -0.00024 -0.00020 2.02037 D1 3.01755 0.00001 0.01374 0.00467 0.01841 3.03596 D2 0.93609 0.00007 0.01326 0.00513 0.01838 0.95448 D3 -1.15897 -0.00004 0.01331 0.00412 0.01743 -1.14154 D4 2.56559 0.00038 -0.01367 -0.00642 -0.02010 2.54549 D5 0.68243 0.00062 -0.00731 -0.00183 -0.00916 0.67327 D6 -1.54342 0.00013 -0.01049 -0.00614 -0.01660 -1.56002 D7 -0.96921 0.00063 0.01315 0.01456 0.02770 -0.94151 D8 0.89263 0.00027 0.01420 0.01803 0.03225 0.92488 D9 3.13722 0.00114 0.01774 0.02028 0.03802 -3.10795 D10 -1.95775 0.00091 0.07284 0.09780 0.17061 -1.78715 D11 2.49533 0.00142 0.07403 0.09694 0.17098 2.66631 D12 0.26041 0.00084 0.06970 0.09564 0.16536 0.42577 D13 -1.83542 0.00003 -0.02061 -0.02430 -0.04494 -1.88036 D14 2.61784 0.00019 -0.02157 -0.02529 -0.04685 2.57099 D15 0.40379 -0.00002 -0.02428 -0.02681 -0.05105 0.35274 D16 2.67751 0.00124 0.02540 0.02880 0.05421 2.73172 D17 -1.78090 0.00087 0.02910 0.03314 0.06224 -1.71866 D18 0.46135 0.00109 0.03179 0.03244 0.06423 0.52558 D19 -1.63977 0.00030 0.01219 0.01280 0.02498 -1.61479 D20 2.83464 -0.00019 0.01493 0.00969 0.02461 2.85925 D21 0.57230 0.00013 0.01232 0.01177 0.02409 0.59640 D22 3.08092 -0.00007 0.03070 0.02201 0.05270 3.13362 D23 -1.35142 -0.00025 0.03220 0.02231 0.05451 -1.29692 D24 0.85889 0.00008 0.03180 0.02303 0.05483 0.91372 D25 -1.64301 0.00001 -0.00736 -0.01108 -0.01844 -1.66145 D26 2.80500 -0.00012 -0.00634 -0.01042 -0.01677 2.78823 D27 0.58693 -0.00045 -0.00638 -0.01163 -0.01800 0.56893 D28 2.79878 -0.00002 0.01287 0.01284 0.02571 2.82449 D29 -1.64646 -0.00008 0.01205 0.01258 0.02462 -1.62183 D30 0.57599 0.00012 0.01160 0.01273 0.02433 0.60033 D31 -3.13506 0.00027 0.00460 0.00499 0.00959 -3.12547 D32 1.04272 0.00005 0.00285 0.00559 0.00844 1.05116 D33 -1.02792 0.00004 0.00451 0.00477 0.00928 -1.01864 D34 -3.05857 0.00004 -0.03506 -0.02595 -0.06101 -3.11959 D35 -0.94013 0.00035 -0.03558 -0.02833 -0.06392 -1.00405 D36 1.16429 0.00009 -0.03321 -0.03030 -0.06350 1.10079 D37 -1.41487 -0.00046 -0.01075 -0.01197 -0.02261 -1.43747 D38 2.88566 -0.00055 -0.01055 -0.01231 -0.02299 2.86267 D39 0.78148 -0.00083 -0.01367 -0.01571 -0.02937 0.75211 D40 -1.79423 -0.00005 0.00028 -0.00487 -0.00459 -1.79882 D41 0.38193 -0.00000 -0.00263 -0.01131 -0.01394 0.36799 D42 2.42533 0.00027 0.00041 -0.00739 -0.00698 2.41835 D43 1.22911 0.00048 0.01905 0.00397 0.02298 1.25210 D44 -3.03530 0.00063 0.02004 0.00439 0.02448 -3.01083 D45 -0.92412 0.00055 0.01956 0.00368 0.02323 -0.90089 D46 -2.81189 0.00098 -0.00169 0.00099 -0.00072 -2.81261 D47 -0.67580 -0.00015 -0.00172 0.00010 -0.00169 -0.67749 D48 1.38234 0.00050 -0.00095 -0.00036 -0.00134 1.38100 D49 2.47689 0.00004 0.01020 0.00212 0.01231 2.48920 D50 0.35314 0.00006 0.00705 0.00001 0.00711 0.36025 D51 -1.71273 0.00022 0.00854 0.00213 0.01063 -1.70210 D52 -1.72513 0.00069 0.05639 0.07223 0.12862 -1.59650 D53 2.42102 0.00058 0.05540 0.07034 0.12574 2.54676 D54 0.39675 0.00038 0.05127 0.06417 0.11543 0.51218 D55 1.36227 0.00040 0.04381 0.05777 0.10158 1.46385 D56 -0.77477 0.00029 0.04281 0.05588 0.09870 -0.67607 D57 -2.79904 0.00009 0.03868 0.04971 0.08838 -2.71065 D58 -0.01523 -0.00033 -0.00567 -0.00754 -0.01320 -0.02843 D59 -3.12975 -0.00032 -0.00852 -0.00918 -0.01770 3.13574 D60 -3.10275 -0.00003 0.00688 0.00689 0.01377 -3.08898 D61 0.06591 -0.00002 0.00404 0.00525 0.00927 0.07519 D62 1.40173 0.00014 0.01014 0.00468 0.01483 1.41656 D63 -2.74691 0.00014 0.01048 0.00387 0.01436 -2.73255 D64 -0.70751 0.00015 0.01011 0.00512 0.01525 -0.69226 D65 -1.54953 -0.00004 -0.00691 -0.01102 -0.01795 -1.56749 D66 0.58501 -0.00005 -0.00656 -0.01184 -0.01842 0.56659 D67 2.62442 -0.00004 -0.00693 -0.01058 -0.01753 2.60689 D68 0.06031 -0.00017 -0.00586 -0.00433 -0.01016 0.05015 D69 -3.12398 -0.00017 -0.02430 -0.01124 -0.03553 3.12368 D70 3.01089 -0.00001 0.01151 0.01163 0.02313 3.03403 D71 -0.17339 -0.00000 -0.00693 0.00472 -0.00224 -0.17563 D72 0.07097 -0.00000 0.00819 0.01102 0.01919 0.09016 D73 -3.07663 0.00006 0.00797 0.00960 0.01756 -3.05908 D74 3.07924 -0.00011 -0.01001 -0.01000 -0.02000 3.05924 D75 -0.06836 -0.00005 -0.01023 -0.01142 -0.02163 -0.08999 D76 2.58250 0.00024 0.00748 0.00581 0.01333 2.59583 D77 0.57644 0.00019 0.00526 0.00513 0.01037 0.58682 D78 -1.59073 0.00055 0.00617 0.00761 0.01379 -1.57694 D79 -0.72885 0.00035 0.00302 0.00468 0.00771 -0.72114 D80 -2.73491 0.00030 0.00079 0.00399 0.00476 -2.73015 D81 1.38110 0.00066 0.00171 0.00648 0.00818 1.38928 D82 -0.13424 0.00079 0.00205 0.00111 0.00304 -0.13120 D83 3.01645 0.00057 0.00352 -0.00139 0.00201 3.01847 D84 -3.13171 0.00061 0.00585 0.00195 0.00780 -3.12391 D85 0.01898 0.00039 0.00732 -0.00054 0.00677 0.02575 D86 -3.02392 -0.00047 -0.00717 0.00269 -0.00462 -3.02854 D87 0.11545 -0.00004 0.01094 -0.00505 0.00579 0.12124 D88 -0.01998 -0.00053 -0.01063 0.00144 -0.00917 -0.02916 D89 3.11939 -0.00010 0.00747 -0.00630 0.00123 3.12063 D90 -3.13408 -0.00031 -0.00345 -0.00206 -0.00553 -3.13960 D91 0.00160 -0.00017 -0.00377 0.00124 -0.00252 -0.00093 D92 0.01139 0.00043 0.00886 -0.00165 0.00721 0.01860 D93 -3.12788 -0.00003 -0.01006 0.00644 -0.00364 -3.13153 D94 3.13026 0.00020 0.00170 -0.00231 -0.00060 3.12966 D95 -0.00550 0.00014 0.00191 -0.00094 0.00098 -0.00452 D96 -0.00188 -0.00021 -0.00416 0.00430 0.00013 -0.00175 D97 3.13534 0.00004 0.00512 -0.00576 -0.00065 3.13470 D98 -3.12785 -0.00008 0.00136 -0.00032 0.00105 -3.12680 D99 0.00294 0.00017 -0.00038 0.00263 0.00227 0.00521 D100 0.00325 0.00005 0.00328 -0.00496 -0.00169 0.00156 D101 -3.13397 -0.00019 -0.00601 0.00510 -0.00091 -3.13488 D102 -0.95885 0.00026 0.02547 0.00978 0.03525 -0.92359 D103 -3.06723 0.00032 0.02424 0.01875 0.04299 -3.02424 D104 1.10326 0.00009 0.02621 0.01245 0.03866 1.14192 D105 1.10998 0.00016 0.02371 0.01098 0.03469 1.14468 D106 -0.99840 0.00022 0.02248 0.01995 0.04243 -0.95597 D107 -3.11110 -0.00002 0.02445 0.01365 0.03810 -3.07300 D108 -3.02301 0.00040 0.02576 0.01071 0.03647 -2.98654 D109 1.15179 0.00046 0.02453 0.01968 0.04421 1.19600 D110 -0.96091 0.00022 0.02650 0.01338 0.03988 -0.92103 D111 -3.07828 0.00029 0.02511 0.00307 0.02818 -3.05009 D112 -1.00188 0.00011 0.02454 0.00123 0.02577 -0.97611 D113 1.12034 0.00004 0.02279 0.00266 0.02545 1.14579 D114 1.12138 0.00028 0.02513 0.00117 0.02631 1.14768 D115 -3.08542 0.00010 0.02457 -0.00067 0.02389 -3.06152 D116 -0.96319 0.00003 0.02281 0.00076 0.02357 -0.93962 D117 -0.99839 0.00006 0.02100 0.00285 0.02385 -0.97454 D118 1.07800 -0.00011 0.02043 0.00101 0.02144 1.09944 D119 -3.08297 -0.00018 0.01868 0.00244 0.02112 -3.06185 D120 -0.94743 0.00013 0.01529 0.00201 0.01731 -0.93012 D121 -3.03558 0.00007 0.01455 0.00227 0.01683 -3.01874 D122 1.15377 0.00002 0.01441 0.00206 0.01648 1.17025 D123 1.07005 -0.00002 0.01302 0.00499 0.01802 1.08807 D124 -1.01809 -0.00008 0.01228 0.00526 0.01754 -1.00055 D125 -3.11193 -0.00013 0.01214 0.00505 0.01719 -3.09474 D126 -3.10240 0.00008 0.01686 0.00246 0.01931 -3.08309 D127 1.09264 0.00002 0.01612 0.00272 0.01884 1.11148 D128 -1.00119 -0.00003 0.01597 0.00251 0.01848 -0.98271 D129 0.91593 -0.00017 0.01474 -0.00658 0.00816 0.92409 D130 2.99212 -0.00017 0.01499 -0.00544 0.00956 3.00168 D131 -1.20939 -0.00002 0.01588 -0.00522 0.01066 -1.19872 D132 -1.09866 0.00007 0.01787 -0.00810 0.00977 -1.08889 D133 0.97754 0.00008 0.01812 -0.00695 0.01117 0.98870 D134 3.05921 0.00022 0.01900 -0.00673 0.01227 3.07148 D135 3.07190 0.00002 0.01604 -0.00630 0.00973 3.08163 D136 -1.13509 0.00002 0.01628 -0.00516 0.01113 -1.12397 D137 0.94658 0.00016 0.01717 -0.00494 0.01223 0.95881 D138 -0.45857 0.00044 0.01929 -0.00206 0.01723 -0.44134 D139 2.65711 0.00044 0.02201 -0.00045 0.02155 2.67866 D140 1.69542 0.00017 0.01960 -0.00681 0.01281 1.70823 D141 -1.47208 0.00016 0.02231 -0.00520 0.01712 -1.45496 D142 -2.48663 0.00022 0.01650 -0.00306 0.01343 -2.47320 D143 0.62905 0.00022 0.01921 -0.00145 0.01775 0.64680 D144 3.08370 0.00002 0.00428 -0.00351 0.00076 3.08446 D145 0.97352 0.00003 0.00383 -0.00297 0.00086 0.97437 D146 -1.10669 -0.00006 0.00360 -0.00349 0.00011 -1.10658 D147 -1.11004 0.00003 0.00442 -0.00322 0.00120 -1.10884 D148 3.06296 0.00004 0.00397 -0.00268 0.00129 3.06425 D149 0.98276 -0.00005 0.00375 -0.00320 0.00055 0.98331 D150 0.98407 0.00005 0.00488 -0.00349 0.00139 0.98546 D151 -1.12611 0.00006 0.00443 -0.00295 0.00148 -1.12463 D152 3.07687 -0.00002 0.00420 -0.00346 0.00074 3.07761 D153 3.10452 0.00003 -0.00878 -0.01188 -0.02063 3.08389 D154 -1.10295 0.00001 -0.00996 -0.01352 -0.02344 -1.12639 D155 0.97067 -0.00008 -0.00680 -0.01108 -0.01795 0.95272 D156 -1.05372 0.00004 -0.00855 -0.01069 -0.01922 -1.07294 D157 1.02199 0.00002 -0.00973 -0.01233 -0.02203 0.99996 D158 3.09561 -0.00006 -0.00658 -0.00989 -0.01654 3.07907 D159 1.02311 0.00015 -0.01093 -0.01157 -0.02247 1.00064 D160 3.09882 0.00014 -0.01211 -0.01322 -0.02528 3.07354 D161 -1.11075 0.00005 -0.00896 -0.01078 -0.01979 -1.13054 D162 1.05969 0.00071 0.01698 -0.00649 0.01040 1.07009 D163 3.12433 0.00059 0.01909 -0.00586 0.01331 3.13765 D164 -1.03688 0.00033 0.01742 -0.00714 0.01028 -1.02661 D165 -1.03615 0.00027 0.01749 -0.00340 0.01401 -1.02214 D166 1.02850 0.00014 0.01961 -0.00277 0.01692 1.04542 D167 -3.13272 -0.00012 0.01793 -0.00405 0.01389 -3.11883 D168 3.13255 0.00037 0.01713 -0.00417 0.01287 -3.13776 D169 -1.08599 0.00025 0.01924 -0.00354 0.01579 -1.07020 D170 1.03598 -0.00001 0.01757 -0.00482 0.01275 1.04873 D171 1.83703 -0.00020 -0.12388 -0.12705 -0.25090 1.58613 D172 -1.26176 -0.00023 -0.10536 -0.12018 -0.22552 -1.48728 D173 -0.27425 -0.00018 -0.11964 -0.12202 -0.24152 -0.51577 D174 2.91015 -0.00021 -0.10112 -0.11515 -0.21615 2.69400 D175 -2.32756 -0.00026 -0.13056 -0.13423 -0.26494 -2.59250 D176 0.85684 -0.00029 -0.11205 -0.12736 -0.23957 0.61727 D177 2.83759 0.00054 -0.00167 0.00051 -0.00114 2.83645 D178 0.71038 0.00016 -0.00381 -0.00065 -0.00442 0.70595 D179 -1.23085 -0.00002 -0.00364 -0.00088 -0.00452 -1.23537 D180 -1.40675 0.00145 0.00057 0.00172 0.00230 -1.40445 D181 2.74922 0.00107 -0.00157 0.00057 -0.00099 2.74824 D182 0.80799 0.00089 -0.00139 0.00034 -0.00108 0.80691 D183 0.75885 0.00063 -0.00098 -0.00025 -0.00123 0.75762 D184 -1.36836 0.00025 -0.00312 -0.00140 -0.00451 -1.37288 D185 2.97359 0.00007 -0.00295 -0.00163 -0.00461 2.96898 D186 -1.92431 -0.00013 -0.01184 -0.00171 -0.01360 -1.93790 D187 0.11196 0.00001 -0.00991 -0.00039 -0.01035 0.10161 D188 2.21084 0.00011 -0.00834 0.00106 -0.00730 2.20354 D189 2.25777 -0.00022 -0.01223 -0.00303 -0.01527 2.24249 D190 -1.98915 -0.00009 -0.01030 -0.00171 -0.01203 -2.00117 D191 0.10973 0.00002 -0.00873 -0.00026 -0.00897 0.10075 D192 0.14001 -0.00001 -0.01123 -0.00240 -0.01361 0.12640 D193 2.17628 0.00013 -0.00930 -0.00108 -0.01036 2.16592 D194 -2.00803 0.00023 -0.00773 0.00037 -0.00731 -2.01534 D195 -0.59823 -0.00036 0.01065 -0.00079 0.00987 -0.58836 D196 -2.66576 -0.00010 0.01150 0.00057 0.01205 -2.65371 D197 1.48438 -0.00005 0.01174 0.00166 0.01335 1.49773 D198 1.58480 -0.00039 0.00782 -0.00066 0.00715 1.59195 D199 -0.48272 -0.00013 0.00867 0.00070 0.00933 -0.47339 D200 -2.61577 -0.00008 0.00891 0.00179 0.01063 -2.60514 D201 -2.76953 0.00009 0.01094 0.00091 0.01187 -2.75765 D202 1.44613 0.00035 0.01179 0.00227 0.01405 1.46018 D203 -0.68692 0.00040 0.01203 0.00336 0.01536 -0.67156 D204 0.01044 0.00014 0.00038 0.00394 0.00434 0.01478 D205 -3.12500 -0.00001 0.00071 0.00050 0.00122 -3.12378 D206 -3.13718 0.00020 0.00015 0.00252 0.00270 -3.13448 D207 0.01057 0.00005 0.00049 -0.00092 -0.00042 0.01014 D208 -0.01339 -0.00015 -0.00244 -0.00041 -0.00285 -0.01625 D209 3.12331 -0.00003 -0.00270 0.00233 -0.00037 3.12293 D210 3.13684 -0.00035 -0.00104 -0.00276 -0.00383 3.13301 D211 -0.00965 -0.00023 -0.00130 -0.00002 -0.00135 -0.01099 Item Value Threshold Converged? Maximum Force 0.003413 0.002500 NO RMS Force 0.000465 0.001667 YES Maximum Displacement 0.786694 0.010000 NO RMS Displacement 0.207787 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H36N7O16P3S)] Deg. of freedom 246 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 12.495599 1.670095 0.714760 2 15 0 -0.769872 -3.721907 -2.389662 3 15 0 -3.176191 -3.664993 -0.764826 4 15 0 -6.553678 0.082360 3.086913 5 8 0 -1.582879 -3.913585 -0.970196 6 8 0 0.635081 -3.195497 -1.856802 7 8 0 -3.151386 -2.308522 0.080627 8 8 0 -5.620955 1.095415 2.265254 9 8 0 -1.454683 -2.409581 -3.042486 10 8 0 -3.548675 -4.757665 0.359829 11 8 0 -6.691171 0.833975 4.503249 12 8 0 -7.991593 0.335197 2.400253 13 8 0 1.469126 0.489459 -0.064250 14 8 0 -5.353450 3.163594 0.620421 15 8 0 -2.941943 0.501217 0.346989 16 8 0 -0.718727 -4.923794 -3.233772 17 8 0 -3.989594 -3.695577 -1.997416 18 8 0 -6.113014 -1.331255 3.146330 19 8 0 4.035779 0.923261 0.139055 20 8 0 8.871415 -1.006662 2.419961 21 7 0 4.359490 -0.763957 1.633362 22 7 0 8.533147 0.658460 0.901816 23 7 0 -0.245111 5.686496 -3.154084 24 7 0 -2.342219 2.597796 -0.428915 25 7 0 -0.397528 3.158761 -1.438321 26 7 0 -2.467049 6.031727 -2.570127 27 7 0 -3.706617 4.520182 -1.159885 28 6 0 2.219126 -1.782256 -0.668276 29 6 0 2.219549 -0.617845 0.384499 30 6 0 10.963874 0.688664 0.397154 31 6 0 0.732908 -2.039358 -0.976694 32 6 0 9.798007 1.330242 1.160677 33 6 0 5.706135 -0.352211 2.004583 34 6 0 -4.325460 -1.462422 0.045343 35 6 0 6.803290 -1.035437 1.161127 36 6 0 2.951241 -1.366166 -1.956369 37 6 0 2.850740 -3.053323 -0.073331 38 6 0 -3.213142 1.884434 0.495497 39 6 0 -4.054737 -0.232211 0.889445 40 6 0 -4.723608 2.001892 0.195210 41 6 0 -5.259686 0.745430 0.910286 42 6 0 3.631468 -0.091874 0.708502 43 6 0 8.178051 -0.495553 1.549979 44 6 0 -1.348376 5.284075 -2.486073 45 6 0 -2.577997 3.789821 -1.090619 46 6 0 -1.367296 4.104414 -1.713412 47 6 0 -1.006863 2.292431 -0.665886 48 6 0 -3.555956 5.615147 -1.915629 49 1 0 13.344184 0.838958 0.073695 50 1 0 -2.073760 -2.675534 -3.743711 51 1 0 -3.844425 -5.585342 -0.055987 52 1 0 -6.032315 0.499863 5.133841 53 1 0 -8.596538 -0.400319 2.592996 54 1 0 2.127960 1.152192 -0.357376 55 1 0 -5.025244 3.873448 0.018358 56 1 0 3.981567 -1.615288 2.025154 57 1 0 7.964264 0.977097 0.129027 58 1 0 -0.258832 6.573211 -3.633933 59 1 0 0.620847 5.181520 -3.047725 60 1 0 1.748637 -0.993781 1.304671 61 1 0 11.100653 -0.335629 0.751048 62 1 0 10.751860 0.675170 -0.676421 63 1 0 0.171818 -2.258525 -0.061878 64 1 0 0.286421 -1.177087 -1.473466 65 1 0 9.688585 2.383428 0.881740 66 1 0 9.992045 1.279071 2.235265 67 1 0 5.858993 -0.568630 3.066689 68 1 0 5.759244 0.729604 1.867210 69 1 0 -4.538815 -1.190935 -0.992466 70 1 0 -5.176979 -1.998256 0.477026 71 1 0 6.806971 -2.113497 1.341875 72 1 0 6.592286 -0.857864 0.099889 73 1 0 2.380158 -3.331938 0.880044 74 1 0 2.543660 -0.429808 -2.350702 75 1 0 2.834810 -2.138043 -2.722781 76 1 0 4.021980 -1.221741 -1.778744 77 1 0 2.718739 -3.894865 -0.758128 78 1 0 3.925244 -2.924144 0.090982 79 1 0 -3.012974 2.223515 1.523222 80 1 0 -3.823138 -0.544516 1.912910 81 1 0 -4.837181 1.825269 -0.887671 82 1 0 -6.145947 0.355091 0.401871 83 1 0 -0.548150 1.409726 -0.242896 84 1 0 -4.433119 6.251719 -2.005535 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0588019 0.0210284 0.0183656 808 basis functions, 1584 primitive gaussians, 808 cartesian basis functions 200 alpha electrons 200 beta electrons nuclear repulsion energy 7474.4139841445 Hartrees. NAtoms= 84 NActive= 84 NUniq= 84 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) (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) (A) (A) (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= 9.98D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -3831.27966348 A.U. after 12 cycles Convg = 0.9766D-08 -V/T = 2.0071 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.005134168 RMS 0.000602772 Step number 31 out of a maximum of 457 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.14D+00 RLast= 7.76D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00027 0.00227 0.00232 0.00249 0.00262 Eigenvalues --- 0.00315 0.00325 0.00353 0.00481 0.00625 Eigenvalues --- 0.00734 0.01081 0.01209 0.01574 0.01624 Eigenvalues --- 0.01752 0.01858 0.01901 0.02096 0.02123 Eigenvalues --- 0.02186 0.02212 0.02231 0.02260 0.02327 Eigenvalues --- 0.02343 0.02375 0.02395 0.02467 0.02496 Eigenvalues --- 0.02604 0.02755 0.02840 0.02892 0.02927 Eigenvalues --- 0.02973 0.03073 0.03153 0.03354 0.03560 Eigenvalues --- 0.03912 0.04396 0.04407 0.04470 0.04565 Eigenvalues --- 0.04656 0.04859 0.04992 0.05057 0.05074 Eigenvalues --- 0.05126 0.05248 0.05279 0.05367 0.05395 Eigenvalues --- 0.05433 0.05440 0.05478 0.05487 0.05492 Eigenvalues --- 0.05510 0.05524 0.05549 0.05551 0.05591 Eigenvalues --- 0.05608 0.05698 0.05749 0.05770 0.05821 Eigenvalues --- 0.05873 0.05957 0.06367 0.06508 0.06556 Eigenvalues --- 0.06903 0.07212 0.07625 0.08914 0.08953 Eigenvalues --- 0.09228 0.09778 0.09926 0.10264 0.10764 Eigenvalues --- 0.10895 0.11653 0.11884 0.12666 0.12949 Eigenvalues --- 0.13082 0.13534 0.13641 0.13761 0.14005 Eigenvalues --- 0.14104 0.14137 0.14174 0.14283 0.14960 Eigenvalues --- 0.15248 0.15375 0.15688 0.15764 0.15894 Eigenvalues --- 0.15954 0.15976 0.15995 0.15997 0.16000 Eigenvalues --- 0.16001 0.16003 0.16004 0.16024 0.16031 Eigenvalues --- 0.16062 0.16067 0.16162 0.16248 0.16375 Eigenvalues --- 0.16546 0.16931 0.17316 0.17689 0.17989 Eigenvalues --- 0.18436 0.19071 0.19290 0.20541 0.20625 Eigenvalues --- 0.21422 0.21531 0.21638 0.21784 0.21823 Eigenvalues --- 0.21982 0.21994 0.22023 0.22074 0.22153 Eigenvalues --- 0.22193 0.22393 0.23133 0.23485 0.23830 Eigenvalues --- 0.23909 0.24135 0.24646 0.24889 0.24995 Eigenvalues --- 0.25003 0.25011 0.25064 0.25208 0.25339 Eigenvalues --- 0.25571 0.25868 0.26019 0.26237 0.26454 Eigenvalues --- 0.26684 0.26908 0.27144 0.27226 0.27701 Eigenvalues --- 0.28042 0.29396 0.30846 0.33573 0.33860 Eigenvalues --- 0.33956 0.34056 0.34144 0.34147 0.34203 Eigenvalues --- 0.34223 0.34272 0.34294 0.34301 0.34343 Eigenvalues --- 0.34432 0.34468 0.34487 0.34542 0.34567 Eigenvalues --- 0.34584 0.34674 0.34680 0.34903 0.35103 Eigenvalues --- 0.35290 0.36183 0.36777 0.38015 0.38621 Eigenvalues --- 0.39113 0.39815 0.40491 0.40959 0.42471 Eigenvalues --- 0.43216 0.44088 0.44243 0.45202 0.47528 Eigenvalues --- 0.47969 0.49352 0.50174 0.50603 0.50918 Eigenvalues --- 0.51465 0.51698 0.52787 0.52923 0.53410 Eigenvalues --- 0.55307 0.55681 0.56503 0.58990 0.61096 Eigenvalues --- 0.61203 0.61866 0.64114 0.64542 0.65114 Eigenvalues --- 0.69525 0.70308 0.71270 0.76572 0.76776 Eigenvalues --- 0.77045 0.78811 0.89410 0.93248 0.93535 Eigenvalues --- 0.94216 0.94695 0.97610 0.98749 0.98969 Eigenvalues --- 0.99552 1.00109 1.00799 1.01206 1.02101 Eigenvalues --- 1.908551000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 2.21964 -0.30815 -1.10028 0.15283 -0.23648 DIIS coeff's: 1.34044 -1.06800 Cosine: 0.712 > 0.560 Length: 1.732 GDIIS step was calculated using 7 of the last 30 vectors. Maximum step size ( 1.000) exceeded in Quadratic search. -- Step size scaled by 0.431 Iteration 1 RMS(Cart)= 0.23216345 RMS(Int)= 0.01406330 Iteration 2 RMS(Cart)= 0.06033139 RMS(Int)= 0.00161112 Iteration 3 RMS(Cart)= 0.00242390 RMS(Int)= 0.00010156 Iteration 4 RMS(Cart)= 0.00000492 RMS(Int)= 0.00010152 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010152 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.48974 0.00010 -0.00020 0.00017 -0.00003 3.48971 R2 2.55068 -0.00011 0.00027 -0.00037 -0.00009 2.55059 R3 3.11238 0.00189 0.00579 0.00490 0.01069 3.12306 R4 3.00873 -0.00202 -0.00234 -0.00488 -0.00722 3.00151 R5 3.05724 -0.00257 -0.00020 -0.00322 -0.00342 3.05382 R6 2.77711 0.00025 0.00003 0.00022 0.00025 2.77736 R7 3.07196 0.00010 0.00063 -0.00042 0.00021 3.07218 R8 3.02086 -0.00044 -0.00107 -0.00130 -0.00237 3.01848 R9 3.04564 -0.00130 -0.00060 -0.00254 -0.00314 3.04250 R10 2.79132 0.00125 0.00117 0.00202 0.00319 2.79451 R11 3.03027 -0.00016 -0.00143 -0.00153 -0.00296 3.02731 R12 3.04113 -0.00052 -0.00120 -0.00188 -0.00308 3.03805 R13 3.04887 -0.00113 0.00117 -0.00151 -0.00034 3.04852 R14 2.80038 0.00043 -0.00038 0.00031 -0.00007 2.80031 R15 2.75201 -0.00077 0.00108 -0.00103 0.00005 2.75207 R16 2.73559 0.00022 0.00043 -0.00052 -0.00009 2.73550 R17 2.73126 -0.00176 0.00142 -0.00209 -0.00067 2.73058 R18 1.83771 0.00062 0.00082 0.00084 0.00166 1.83937 R19 1.83743 0.00045 0.00043 0.00038 0.00082 1.83825 R20 1.83544 0.00033 0.00016 0.00007 0.00022 1.83566 R21 1.83614 0.00027 0.00026 0.00007 0.00033 1.83648 R22 2.66621 0.00099 -0.00017 0.00241 0.00224 2.66845 R23 1.85077 0.00046 0.00011 0.00029 0.00040 1.85118 R24 2.62329 -0.00082 0.00073 -0.00008 0.00065 2.62394 R25 1.86509 -0.00000 0.00095 0.00242 0.00337 1.86846 R26 2.67841 0.00030 -0.00127 -0.00033 -0.00154 2.67687 R27 2.71916 -0.00014 -0.00121 -0.00017 -0.00141 2.71776 R28 2.32846 0.00013 -0.00019 0.00001 -0.00019 2.32827 R29 2.31355 0.00015 0.00005 0.00032 0.00037 2.31392 R30 2.75200 0.00075 -0.00046 0.00087 0.00041 2.75241 R31 2.56131 0.00002 0.00018 0.00018 0.00036 2.56167 R32 1.90955 -0.00010 0.00017 0.00025 0.00042 1.90997 R33 2.75029 0.00036 -0.00039 0.00053 0.00014 2.75043 R34 2.58965 -0.00025 0.00012 -0.00025 -0.00013 2.58952 R35 1.91074 -0.00046 0.00019 -0.00046 -0.00026 1.91048 R36 2.55314 0.00011 0.00041 0.00027 0.00068 2.55382 R37 1.90545 0.00018 0.00022 0.00013 0.00035 1.90580 R38 1.90497 0.00017 0.00019 0.00010 0.00029 1.90526 R39 2.75274 -0.00023 0.00159 0.00132 0.00291 2.75565 R40 2.61464 -0.00043 0.00186 -0.00067 0.00123 2.61587 R41 2.62705 -0.00087 0.00070 -0.00010 0.00064 2.62769 R42 2.61192 0.00012 0.00065 0.00031 0.00092 2.61283 R43 2.47725 0.00009 -0.00005 0.00075 0.00069 2.47794 R44 2.54761 -0.00006 -0.00003 -0.00005 -0.00009 2.54752 R45 2.52660 -0.00006 -0.00032 -0.00026 -0.00058 2.52602 R46 2.54378 -0.00006 0.00028 -0.00030 -0.00001 2.54377 R47 2.53026 0.00009 0.00005 -0.00007 -0.00002 2.53024 R48 2.96644 -0.00066 0.00200 -0.00136 0.00064 2.96708 R49 2.90924 0.00046 -0.00101 0.00076 -0.00025 2.90899 R50 2.90816 -0.00020 0.00020 -0.00071 -0.00051 2.90765 R51 2.90828 0.00025 -0.00091 -0.00039 -0.00129 2.90699 R52 2.91235 0.00080 -0.00003 -0.00072 -0.00075 2.91159 R53 2.07853 -0.00000 -0.00080 -0.00072 -0.00152 2.07701 R54 2.89926 0.00001 -0.00013 0.00011 -0.00002 2.89924 R55 2.06415 -0.00002 0.00011 -0.00017 -0.00005 2.06410 R56 2.06810 -0.00003 -0.00007 -0.00019 -0.00025 2.06785 R57 2.06987 -0.00001 -0.00013 -0.00009 -0.00022 2.06965 R58 2.06114 0.00005 -0.00068 -0.00012 -0.00079 2.06035 R59 2.06921 0.00001 -0.00009 -0.00019 -0.00028 2.06893 R60 2.06578 -0.00003 0.00031 0.00019 0.00050 2.06628 R61 2.91653 -0.00007 0.00247 0.00099 0.00346 2.91999 R62 2.06860 -0.00034 -0.00105 -0.00147 -0.00252 2.06608 R63 2.06319 0.00024 0.00027 0.00097 0.00125 2.06444 R64 2.86542 -0.00007 -0.00081 -0.00065 -0.00146 2.86396 R65 2.06687 0.00009 0.00017 0.00033 0.00050 2.06738 R66 2.06884 0.00001 0.00028 0.00036 0.00064 2.06948 R67 2.88618 0.00033 -0.00136 -0.00077 -0.00213 2.88405 R68 2.06568 0.00025 -0.00006 0.00066 0.00060 2.06629 R69 2.07206 -0.00021 -0.00119 -0.00152 -0.00271 2.06934 R70 2.06870 0.00001 0.00013 0.00017 0.00030 2.06900 R71 2.06728 -0.00003 0.00015 0.00011 0.00026 2.06753 R72 2.06913 0.00008 0.00011 -0.00001 0.00010 2.06924 R73 2.07698 -0.00010 0.00019 -0.00046 -0.00027 2.07671 R74 2.06540 -0.00010 0.00009 -0.00013 -0.00004 2.06535 R75 2.06858 -0.00018 -0.00028 0.00006 -0.00022 2.06836 R76 2.91868 -0.00029 -0.00073 -0.00047 -0.00113 2.91755 R77 2.07978 -0.00007 0.00010 -0.00037 -0.00027 2.07951 R78 2.93250 0.00025 0.00122 0.00119 0.00232 2.93482 R79 2.06893 0.00020 0.00059 0.00051 0.00110 2.07003 R80 2.91374 -0.00122 0.00142 -0.00323 -0.00184 2.91190 R81 2.08447 -0.00004 -0.00006 0.00061 0.00055 2.08502 R82 2.06690 0.00002 -0.00033 -0.00020 -0.00053 2.06637 R83 2.66509 0.00008 -0.00017 0.00009 -0.00008 2.66501 R84 2.64064 -0.00002 -0.00046 -0.00034 -0.00081 2.63983 R85 2.04275 0.00017 0.00097 0.00103 0.00199 2.04474 R86 2.05513 0.00003 0.00014 -0.00016 -0.00002 2.05511 A1 1.68356 -0.00003 0.00009 -0.00046 -0.00037 1.68320 A2 1.75751 0.00156 0.00009 0.00624 0.00640 1.76391 A3 1.80619 -0.00038 0.00637 0.00141 0.00782 1.81401 A4 2.00098 -0.00092 -0.00838 -0.00890 -0.01729 1.98369 A5 1.81355 0.00071 -0.00926 -0.00734 -0.01657 1.79698 A6 2.01742 -0.00151 0.00594 0.00265 0.00863 2.02605 A7 2.03349 0.00082 0.00457 0.00594 0.01056 2.04406 A8 1.75318 0.00300 -0.00277 0.00293 0.00013 1.75331 A9 1.78340 -0.00108 0.00613 0.00460 0.01073 1.79413 A10 2.01656 -0.00053 -0.00389 -0.00558 -0.00950 2.00706 A11 1.78219 -0.00065 0.00078 -0.00119 -0.00041 1.78178 A12 2.05720 -0.00078 0.00003 -0.00040 -0.00040 2.05679 A13 2.02750 0.00027 0.00050 0.00080 0.00132 2.02882 A14 1.77787 0.00013 -0.00082 0.00024 -0.00058 1.77729 A15 1.77350 0.00015 -0.00210 -0.00012 -0.00222 1.77128 A16 2.03782 -0.00043 0.00291 -0.00174 0.00116 2.03898 A17 1.79798 -0.00019 0.00234 0.00062 0.00296 1.80094 A18 2.02155 0.00007 -0.00184 -0.00078 -0.00261 2.01894 A19 2.01704 0.00028 -0.00057 0.00191 0.00135 2.01838 A20 2.18328 0.00148 -0.01445 -0.01311 -0.02756 2.15573 A21 2.12236 0.00513 -0.00031 0.00686 0.00655 2.12891 A22 2.06064 -0.00208 0.00037 0.00074 0.00111 2.06175 A23 2.06324 0.00009 0.00322 0.00215 0.00537 2.06861 A24 1.91622 0.00076 0.00128 0.00590 0.00718 1.92340 A25 1.92729 0.00041 0.00111 0.00343 0.00454 1.93182 A26 1.93134 -0.00008 0.00024 -0.00057 -0.00033 1.93101 A27 1.93032 0.00011 0.00057 0.00162 0.00219 1.93251 A28 1.84261 -0.00010 0.00190 0.00170 0.00360 1.84621 A29 1.83813 -0.00207 -0.00200 -0.00447 -0.00647 1.83166 A30 1.88594 -0.00034 -0.00178 0.00070 -0.00134 1.88460 A31 2.12990 0.00004 -0.00454 -0.00161 -0.00636 2.12355 A32 2.07740 -0.00010 0.00206 0.00049 0.00234 2.07974 A33 2.07309 0.00005 0.00154 0.00021 0.00154 2.07463 A34 2.12913 -0.00041 0.00109 -0.00075 -0.00004 2.12909 A35 2.07082 -0.00010 0.00327 0.00088 0.00377 2.07459 A36 2.07268 0.00054 -0.00056 0.00180 0.00084 2.07353 A37 2.07844 -0.00003 -0.00134 -0.00114 -0.00323 2.07521 A38 2.09451 -0.00000 -0.00110 -0.00113 -0.00298 2.09154 A39 2.09719 0.00001 -0.00108 -0.00092 -0.00278 2.09442 A40 2.24403 -0.00025 0.00060 -0.00005 0.00027 2.24431 A41 2.18329 -0.00002 -0.00124 0.00096 -0.00059 2.18270 A42 1.84566 0.00031 -0.00061 0.00053 -0.00020 1.84546 A43 1.81656 -0.00021 0.00013 -0.00011 0.00001 1.81657 A44 2.06291 0.00006 -0.00012 0.00022 0.00010 2.06301 A45 1.95887 -0.00014 0.00043 0.00026 0.00070 1.95957 A46 1.83226 0.00017 -0.00050 0.00178 0.00128 1.83354 A47 1.93977 -0.00027 0.00080 0.00132 0.00212 1.94189 A48 1.93185 0.00028 -0.00186 -0.00292 -0.00478 1.92707 A49 1.91424 0.00009 -0.00035 -0.00148 -0.00183 1.91241 A50 1.91316 -0.00039 0.00043 0.00124 0.00167 1.91483 A51 1.93011 0.00010 0.00139 0.00014 0.00153 1.93164 A52 1.94841 -0.00137 0.00161 -0.00106 0.00053 1.94894 A53 1.86115 0.00018 -0.00166 0.00253 0.00085 1.86200 A54 1.88243 0.00037 0.00125 -0.00130 -0.00007 1.88236 A55 1.97621 0.00142 -0.00502 -0.00217 -0.00718 1.96903 A56 1.88328 -0.00008 0.00018 -0.00062 -0.00042 1.88286 A57 1.91028 -0.00056 0.00403 0.00272 0.00675 1.91703 A58 1.89913 0.00001 -0.00066 0.00020 -0.00045 1.89868 A59 1.91641 0.00002 0.00026 0.00060 0.00086 1.91727 A60 1.91341 -0.00004 0.00020 -0.00024 -0.00005 1.91337 A61 1.90293 -0.00004 0.00044 -0.00087 -0.00043 1.90250 A62 1.92425 0.00004 -0.00025 -0.00027 -0.00051 1.92373 A63 1.90765 0.00001 0.00000 0.00058 0.00058 1.90823 A64 1.89495 -0.00175 0.00033 -0.00190 -0.00157 1.89338 A65 1.88755 0.00065 -0.00168 -0.00074 -0.00243 1.88513 A66 1.90166 0.00058 0.00168 0.00092 0.00260 1.90426 A67 1.93973 0.00029 0.00097 0.00329 0.00426 1.94399 A68 1.93307 0.00041 -0.00095 -0.00118 -0.00213 1.93095 A69 1.90592 -0.00016 -0.00034 -0.00041 -0.00075 1.90517 A70 1.95939 -0.00000 -0.00042 -0.00090 -0.00132 1.95806 A71 1.88789 0.00001 0.00030 0.00007 0.00038 1.88827 A72 1.88336 -0.00009 -0.00007 0.00048 0.00041 1.88377 A73 1.92984 0.00001 -0.00010 0.00018 0.00007 1.92991 A74 1.91213 0.00005 0.00013 0.00006 0.00020 1.91233 A75 1.88933 0.00001 0.00018 0.00015 0.00033 1.88965 A76 1.97457 0.00003 0.00258 0.00123 0.00383 1.97840 A77 1.89711 0.00002 -0.00121 -0.00107 -0.00228 1.89483 A78 1.86822 -0.00027 0.00679 0.00343 0.01026 1.87848 A79 1.92140 -0.00011 0.00023 0.00035 0.00056 1.92196 A80 1.91272 0.00029 -0.01100 -0.00649 -0.01751 1.89520 A81 1.88724 0.00004 0.00292 0.00274 0.00558 1.89282 A82 1.89212 0.00152 -0.00128 -0.00013 -0.00142 1.89070 A83 1.90331 -0.00012 -0.00164 0.00051 -0.00113 1.90218 A84 1.91256 -0.00091 0.00220 -0.00076 0.00143 1.91399 A85 1.94084 -0.00020 -0.00123 0.00186 0.00062 1.94146 A86 1.89279 -0.00034 0.00165 -0.00137 0.00028 1.89306 A87 1.92187 0.00006 0.00037 -0.00014 0.00023 1.92210 A88 1.92225 0.00070 -0.02237 -0.01162 -0.03403 1.88821 A89 1.92689 -0.00028 -0.00020 -0.00238 -0.00247 1.92442 A90 1.89700 -0.00000 -0.00217 0.00038 -0.00150 1.89549 A91 1.87915 -0.00033 0.00911 0.00403 0.01261 1.89176 A92 1.94162 0.00000 0.01138 0.00940 0.02030 1.96192 A93 1.89695 -0.00010 0.00527 0.00033 0.00518 1.90213 A94 1.93440 0.00008 0.00041 0.00049 0.00091 1.93531 A95 1.92302 -0.00014 0.00048 -0.00010 0.00038 1.92341 A96 1.94453 0.00007 0.00038 0.00054 0.00091 1.94545 A97 1.88760 0.00008 0.00018 -0.00036 -0.00019 1.88741 A98 1.88568 -0.00011 -0.00052 -0.00106 -0.00158 1.88409 A99 1.88683 0.00001 -0.00099 0.00045 -0.00053 1.88629 A100 1.94870 -0.00022 0.00000 -0.00245 -0.00245 1.94625 A101 1.92212 -0.00006 0.00018 0.00147 0.00165 1.92377 A102 1.94273 0.00032 -0.00109 -0.00076 -0.00186 1.94087 A103 1.87192 0.00013 0.00010 0.00151 0.00162 1.87354 A104 1.89651 -0.00002 0.00021 -0.00024 -0.00003 1.89648 A105 1.87912 -0.00014 0.00066 0.00064 0.00130 1.88042 A106 1.87238 0.00077 -0.00053 0.00218 0.00169 1.87406 A107 1.81416 0.00008 0.00095 0.00110 0.00199 1.81615 A108 1.94305 -0.00031 0.00013 -0.00133 -0.00120 1.94185 A109 2.00874 -0.00102 -0.00058 -0.00158 -0.00211 2.00663 A110 1.91025 0.00003 0.00068 -0.00079 -0.00012 1.91013 A111 1.91345 0.00045 -0.00063 0.00049 -0.00017 1.91329 A112 1.91957 0.00017 -0.00213 0.00062 -0.00144 1.91813 A113 1.85922 -0.00012 0.00031 0.00063 0.00072 1.85994 A114 1.91157 0.00024 0.00109 0.00080 0.00195 1.91352 A115 1.96056 -0.00030 0.00322 0.00040 0.00373 1.96429 A116 1.90364 0.00007 -0.00024 -0.00080 -0.00109 1.90255 A117 1.90860 -0.00006 -0.00226 -0.00159 -0.00382 1.90477 A118 2.03511 0.00006 -0.00301 -0.00071 -0.00366 2.03145 A119 1.96290 -0.00008 0.00103 0.00007 0.00118 1.96409 A120 1.96924 -0.00016 -0.00069 -0.00034 -0.00106 1.96818 A121 1.75980 0.00008 0.00109 0.00077 0.00169 1.76149 A122 1.85395 0.00001 0.00260 0.00063 0.00326 1.85721 A123 1.86399 0.00013 -0.00068 -0.00027 -0.00093 1.86305 A124 1.93824 -0.00014 -0.00085 -0.00361 -0.00439 1.93385 A125 1.90113 -0.00027 0.00289 -0.00106 0.00189 1.90302 A126 1.89616 0.00023 -0.00205 0.00268 0.00054 1.89670 A127 1.81027 0.00022 0.00076 -0.00068 -0.00021 1.81006 A128 1.98024 -0.00005 -0.00125 -0.00028 -0.00146 1.97878 A129 1.93581 -0.00001 0.00091 0.00275 0.00375 1.93956 A130 2.15032 -0.00116 -0.00052 -0.00160 -0.00214 2.14818 A131 2.07673 -0.00011 -0.00021 0.00141 0.00118 2.07792 A132 2.05592 0.00127 0.00088 0.00009 0.00096 2.05688 A133 2.14232 -0.00065 0.00193 -0.00024 0.00147 2.14378 A134 2.14496 -0.00223 0.00261 -0.00599 -0.00360 2.14136 A135 1.99380 0.00289 -0.00539 0.00586 0.00025 1.99404 A136 2.07326 -0.00002 -0.00007 -0.00002 -0.00009 2.07317 A137 2.13056 0.00005 -0.00011 0.00001 -0.00010 2.13045 A138 2.07934 -0.00003 0.00018 0.00000 0.00018 2.07952 A139 2.25871 -0.00007 0.00050 -0.00020 0.00025 2.25896 A140 1.83326 -0.00011 0.00004 0.00009 0.00018 1.83344 A141 2.19118 0.00018 -0.00053 0.00014 -0.00041 2.19076 A142 2.30759 0.00017 -0.00035 0.00017 -0.00019 2.30740 A143 1.94461 -0.00007 0.00012 0.00006 0.00016 1.94477 A144 2.03099 -0.00010 0.00024 -0.00022 0.00003 2.03102 A145 1.98424 0.00008 0.00014 -0.00046 -0.00029 1.98395 A146 2.11798 -0.00002 0.00017 0.00437 0.00446 2.12244 A147 2.18093 -0.00006 -0.00030 -0.00391 -0.00428 2.17665 A148 2.24303 0.00003 -0.00020 -0.00040 -0.00061 2.24242 A149 2.01977 -0.00003 0.00032 0.00051 0.00081 2.02058 A150 2.02037 0.00000 -0.00011 -0.00007 -0.00019 2.02018 D1 3.03596 -0.00002 0.01196 0.00254 0.01449 3.05045 D2 0.95448 0.00000 0.01166 0.00312 0.01478 0.96926 D3 -1.14154 0.00000 0.01137 0.00219 0.01356 -1.12798 D4 2.54549 0.00256 -0.01290 -0.00978 -0.02266 2.52283 D5 0.67327 0.00142 -0.00482 -0.00429 -0.00916 0.66411 D6 -1.56002 0.00127 -0.01012 -0.00711 -0.01719 -1.57722 D7 -0.94151 -0.00010 0.01631 0.01696 0.03329 -0.90822 D8 0.92488 0.00018 0.02061 0.01844 0.03905 0.96392 D9 -3.10795 0.00077 0.02332 0.02212 0.04542 -3.06253 D10 -1.78715 0.00228 0.12536 0.11981 0.24507 -1.54207 D11 2.66631 0.00050 0.12600 0.11494 0.24099 2.90729 D12 0.42577 0.00133 0.12256 0.11332 0.23593 0.66170 D13 -1.88036 -0.00021 -0.03179 -0.03756 -0.06938 -1.94974 D14 2.57099 -0.00008 -0.03341 -0.03825 -0.07168 2.49931 D15 0.35274 0.00073 -0.03628 -0.03926 -0.07549 0.27725 D16 2.73172 0.00199 0.04097 0.02212 0.06309 2.79481 D17 -1.71866 0.00151 0.04687 0.02746 0.07433 -1.64433 D18 0.52558 0.00078 0.04822 0.02724 0.07545 0.60103 D19 -1.61479 0.00138 0.01939 0.00855 0.02793 -1.58686 D20 2.85925 -0.00132 0.02045 0.00452 0.02496 2.88421 D21 0.59640 0.00005 0.01943 0.00546 0.02491 0.62131 D22 3.13362 -0.00030 0.04526 0.00580 0.05106 -3.09851 D23 -1.29692 -0.00043 0.04692 0.00648 0.05341 -1.24350 D24 0.91372 -0.00021 0.04640 0.00774 0.05414 0.96786 D25 -1.66145 -0.00000 -0.01328 -0.01482 -0.02811 -1.68956 D26 2.78823 -0.00015 -0.01147 -0.01494 -0.02641 2.76182 D27 0.56893 -0.00041 -0.01137 -0.01737 -0.02874 0.54019 D28 2.82449 -0.00023 0.02099 0.01003 0.03103 2.85551 D29 -1.62183 -0.00010 0.02015 0.01042 0.03057 -1.59126 D30 0.60033 0.00003 0.01924 0.01115 0.03039 0.63072 D31 -3.12547 -0.00018 0.00258 0.01459 0.01717 -3.10830 D32 1.05116 0.00011 0.00220 0.01216 0.01437 1.06553 D33 -1.01864 -0.00039 0.00263 0.01256 0.01519 -1.00345 D34 -3.11959 0.00004 -0.04670 -0.02201 -0.06871 3.09489 D35 -1.00405 0.00065 -0.04996 -0.01952 -0.06948 -1.07353 D36 1.10079 0.00009 -0.04918 -0.01985 -0.06903 1.03176 D37 -1.43747 -0.00050 -0.00254 -0.03050 -0.03316 -1.47063 D38 2.86267 -0.00053 -0.00462 -0.02711 -0.03160 2.83107 D39 0.75211 -0.00049 -0.00620 -0.03143 -0.03763 0.71448 D40 -1.79882 -0.00056 -0.00146 0.01875 0.01730 -1.78152 D41 0.36799 0.00047 -0.00784 0.01711 0.00927 0.37726 D42 2.41835 0.00010 -0.00339 0.02094 0.01755 2.43590 D43 1.25210 -0.00010 0.01016 -0.01007 0.00015 1.25225 D44 -3.01083 -0.00002 0.01027 -0.00951 0.00071 -3.01012 D45 -0.90089 -0.00003 0.00964 -0.01006 -0.00042 -0.90131 D46 -2.81261 0.00066 -0.00683 0.00682 0.00002 -2.81260 D47 -0.67749 -0.00010 -0.00727 0.00664 -0.00055 -0.67804 D48 1.38100 0.00033 -0.00741 0.00719 -0.00020 1.38081 D49 2.48920 -0.00017 0.01758 -0.00772 0.00985 2.49905 D50 0.36025 0.00016 0.01471 -0.00894 0.00573 0.36598 D51 -1.70210 0.00017 0.01664 -0.00782 0.00883 -1.69327 D52 -1.59650 0.00035 0.08893 0.07834 0.16725 -1.42925 D53 2.54676 0.00045 0.08776 0.07783 0.16560 2.71236 D54 0.51218 0.00055 0.08138 0.07333 0.15472 0.66689 D55 1.46385 0.00029 0.07198 0.06511 0.13707 1.60092 D56 -0.67607 0.00040 0.07081 0.06460 0.13542 -0.54065 D57 -2.71065 0.00049 0.06443 0.06010 0.12453 -2.58612 D58 -0.02843 -0.00013 -0.00415 -0.01032 -0.01445 -0.04289 D59 3.13574 0.00010 -0.01048 -0.00473 -0.01520 3.12054 D60 -3.08898 -0.00006 0.01275 0.00287 0.01561 -3.07337 D61 0.07519 0.00017 0.00642 0.00845 0.01486 0.09005 D62 1.41656 0.00015 0.01029 -0.00247 0.00787 1.42442 D63 -2.73255 0.00018 0.01010 -0.00278 0.00736 -2.72519 D64 -0.69226 0.00015 0.01044 -0.00232 0.00817 -0.68409 D65 -1.56749 -0.00011 -0.01393 -0.01699 -0.03096 -1.59844 D66 0.56659 -0.00009 -0.01412 -0.01730 -0.03146 0.53513 D67 2.60689 -0.00012 -0.01378 -0.01683 -0.03066 2.57623 D68 0.05015 -0.00022 -0.00884 -0.00389 -0.01268 0.03746 D69 3.12368 -0.00006 -0.02814 -0.01021 -0.03831 3.08536 D70 3.03403 -0.00001 0.01586 0.01056 0.02637 3.06040 D71 -0.17563 0.00015 -0.00345 0.00424 0.00075 -0.17488 D72 0.09016 0.00003 0.01521 0.01013 0.02526 0.11542 D73 -3.05908 0.00007 0.01366 0.01003 0.02362 -3.03546 D74 3.05924 -0.00009 -0.01532 -0.01087 -0.02611 3.03313 D75 -0.08999 -0.00005 -0.01687 -0.01096 -0.02775 -0.11775 D76 2.59583 0.00006 0.02257 0.01678 0.03932 2.63515 D77 0.58682 0.00001 0.02209 0.01485 0.03693 0.62375 D78 -1.57694 0.00015 0.02281 0.01602 0.03882 -1.53813 D79 -0.72114 0.00045 0.00584 0.02916 0.03501 -0.68613 D80 -2.73015 0.00040 0.00536 0.02724 0.03262 -2.69753 D81 1.38928 0.00054 0.00608 0.02840 0.03450 1.42378 D82 -0.13120 0.00047 -0.01031 0.01222 0.00194 -0.12926 D83 3.01847 0.00024 -0.00803 0.00726 -0.00072 3.01775 D84 -3.12391 0.00016 0.00400 0.00166 0.00565 -3.11827 D85 0.02575 -0.00008 0.00628 -0.00330 0.00299 0.02874 D86 -3.02854 -0.00019 0.00519 -0.00649 -0.00125 -3.02979 D87 0.12124 -0.00010 0.01442 -0.00652 0.00795 0.12919 D88 -0.02916 0.00008 -0.00818 0.00349 -0.00469 -0.03384 D89 3.12063 0.00018 0.00104 0.00346 0.00451 3.12514 D90 -3.13960 -0.00011 -0.00165 -0.00459 -0.00624 3.13734 D91 -0.00093 -0.00000 -0.00183 -0.00026 -0.00209 -0.00302 D92 0.01860 -0.00005 0.00617 -0.00201 0.00417 0.02277 D93 -3.13153 -0.00015 -0.00344 -0.00193 -0.00531 -3.13684 D94 3.12966 0.00010 -0.00122 0.00050 -0.00072 3.12894 D95 -0.00452 0.00006 0.00028 0.00059 0.00087 -0.00364 D96 -0.00175 -0.00014 -0.00030 -0.00337 -0.00366 -0.00541 D97 3.13470 0.00009 0.00048 0.00555 0.00603 3.14073 D98 -3.12680 -0.00027 0.00363 -0.00920 -0.00556 -3.13236 D99 0.00521 0.00001 0.00092 -0.00331 -0.00240 0.00281 D100 0.00156 0.00010 -0.00028 0.00455 0.00427 0.00583 D101 -3.13488 -0.00013 -0.00106 -0.00438 -0.00543 -3.14031 D102 -0.92359 0.00014 0.02043 0.01984 0.04028 -0.88332 D103 -3.02424 -0.00011 0.02501 0.01886 0.04387 -2.98037 D104 1.14192 -0.00025 0.02300 0.01725 0.04024 1.18216 D105 1.14468 0.00021 0.02014 0.01980 0.03994 1.18461 D106 -0.95597 -0.00004 0.02471 0.01882 0.04353 -0.91244 D107 -3.07300 -0.00019 0.02270 0.01720 0.03990 -3.03310 D108 -2.98654 0.00036 0.02117 0.01883 0.03999 -2.94655 D109 1.19600 0.00010 0.02574 0.01785 0.04359 1.23959 D110 -0.92103 -0.00004 0.02373 0.01623 0.03996 -0.88108 D111 -3.05009 -0.00019 0.01815 0.01292 0.03107 -3.01902 D112 -0.97611 -0.00032 0.01686 0.01278 0.02965 -0.94646 D113 1.14579 -0.00005 0.01644 0.01370 0.03014 1.17593 D114 1.14768 -0.00002 0.01767 0.01113 0.02880 1.17648 D115 -3.06152 -0.00015 0.01639 0.01099 0.02737 -3.03415 D116 -0.93962 0.00012 0.01597 0.01190 0.02786 -0.91176 D117 -0.97454 0.00005 0.01589 0.01111 0.02700 -0.94754 D118 1.09944 -0.00009 0.01461 0.01097 0.02558 1.12501 D119 -3.06185 0.00018 0.01419 0.01188 0.02607 -3.03578 D120 -0.93012 0.00008 0.00992 0.00485 0.01478 -0.91534 D121 -3.01874 0.00002 0.00913 0.00505 0.01418 -3.00456 D122 1.17025 0.00005 0.00980 0.00420 0.01400 1.18425 D123 1.08807 0.00019 0.00956 0.00690 0.01647 1.10454 D124 -1.00055 0.00013 0.00877 0.00710 0.01587 -0.98468 D125 -3.09474 0.00016 0.00944 0.00625 0.01569 -3.07905 D126 -3.08309 -0.00017 0.01077 0.00757 0.01834 -3.06475 D127 1.11148 -0.00023 0.00998 0.00777 0.01774 1.12922 D128 -0.98271 -0.00020 0.01065 0.00692 0.01756 -0.96515 D129 0.92409 0.00006 0.00673 0.00035 0.00708 0.93118 D130 3.00168 0.00003 0.00698 0.00165 0.00863 3.01031 D131 -1.19872 0.00002 0.00722 0.00292 0.01014 -1.18858 D132 -1.08889 -0.00009 0.00817 -0.00087 0.00730 -1.08159 D133 0.98870 -0.00012 0.00842 0.00043 0.00884 0.99754 D134 3.07148 -0.00013 0.00866 0.00170 0.01036 3.08184 D135 3.08163 -0.00001 0.00743 0.00008 0.00751 3.08914 D136 -1.12397 -0.00004 0.00768 0.00138 0.00905 -1.11492 D137 0.95881 -0.00005 0.00792 0.00265 0.01057 0.96938 D138 -0.44134 0.00053 0.01347 -0.01648 -0.00302 -0.44436 D139 2.67866 0.00030 0.01951 -0.02187 -0.00235 2.67630 D140 1.70823 -0.00016 0.01108 -0.01741 -0.00631 1.70192 D141 -1.45496 -0.00039 0.01713 -0.02279 -0.00564 -1.46060 D142 -2.47320 0.00029 0.01086 -0.01771 -0.00687 -2.48007 D143 0.64680 0.00005 0.01691 -0.02309 -0.00620 0.64060 D144 3.08446 0.00004 -0.00051 0.00786 0.00736 3.09182 D145 0.97437 0.00002 -0.00053 0.00826 0.00773 0.98210 D146 -1.10658 -0.00004 -0.00078 0.00793 0.00716 -1.09942 D147 -1.10884 0.00006 -0.00032 0.00819 0.00787 -1.10097 D148 3.06425 0.00003 -0.00035 0.00859 0.00824 3.07250 D149 0.98331 -0.00002 -0.00059 0.00826 0.00767 0.99098 D150 0.98546 0.00006 -0.00019 0.00820 0.00801 0.99347 D151 -1.12463 0.00004 -0.00022 0.00860 0.00838 -1.11625 D152 3.07761 -0.00002 -0.00046 0.00827 0.00781 3.08542 D153 3.08389 0.00029 -0.01670 0.03546 0.01876 3.10266 D154 -1.12639 0.00015 -0.01989 0.03168 0.01190 -1.11449 D155 0.95272 -0.00014 -0.01490 0.03090 0.01583 0.96855 D156 -1.07294 0.00026 -0.01630 0.03519 0.01890 -1.05404 D157 0.99996 0.00011 -0.01948 0.03141 0.01204 1.01200 D158 3.07907 -0.00018 -0.01450 0.03063 0.01597 3.09504 D159 1.00064 0.00042 -0.01943 0.03479 0.01541 1.01605 D160 3.07354 0.00027 -0.02262 0.03102 0.00855 3.08209 D161 -1.13054 -0.00002 -0.01763 0.03023 0.01249 -1.11805 D162 1.07009 0.00092 -0.00243 0.01650 0.01415 1.08424 D163 3.13765 0.00069 -0.00140 0.01794 0.01647 -3.12907 D164 -1.02661 0.00047 -0.00231 0.01564 0.01332 -1.01329 D165 -1.02214 0.00021 0.00117 0.01482 0.01607 -1.00607 D166 1.04542 -0.00001 0.00220 0.01627 0.01838 1.06380 D167 -3.11883 -0.00023 0.00128 0.01396 0.01523 -3.10360 D168 -3.13776 0.00049 0.00040 0.01473 0.01522 -3.12255 D169 -1.07020 0.00027 0.00143 0.01618 0.01753 -1.05267 D170 1.04873 0.00005 0.00051 0.01387 0.01438 1.06311 D171 1.58613 -0.00023 -0.19494 -0.12617 -0.32101 1.26512 D172 -1.48728 -0.00046 -0.17563 -0.12009 -0.29565 -1.78293 D173 -0.51577 -0.00009 -0.18722 -0.11894 -0.30584 -0.82161 D174 2.69400 -0.00032 -0.16790 -0.11287 -0.28048 2.41352 D175 -2.59250 0.00023 -0.20499 -0.12729 -0.33266 -2.92517 D176 0.61727 0.00000 -0.18568 -0.12122 -0.30730 0.30997 D177 2.83645 0.00010 -0.00308 -0.00055 -0.00366 2.83279 D178 0.70595 0.00012 -0.00352 -0.00080 -0.00435 0.70160 D179 -1.23537 -0.00006 -0.00402 -0.00100 -0.00504 -1.24041 D180 -1.40445 0.00057 -0.00341 0.00202 -0.00140 -1.40586 D181 2.74824 0.00058 -0.00385 0.00177 -0.00210 2.74614 D182 0.80691 0.00040 -0.00435 0.00156 -0.00278 0.80413 D183 0.75762 0.00020 -0.00345 0.00017 -0.00327 0.75435 D184 -1.37288 0.00022 -0.00389 -0.00008 -0.00396 -1.37684 D185 2.96898 0.00004 -0.00439 -0.00028 -0.00465 2.96434 D186 -1.93790 0.00007 -0.02002 0.01102 -0.00897 -1.94687 D187 0.10161 -0.00019 -0.01665 0.00771 -0.00892 0.09269 D188 2.20354 -0.00009 -0.01573 0.01046 -0.00528 2.19826 D189 2.24249 0.00011 -0.01949 0.00962 -0.00986 2.23264 D190 -2.00117 -0.00015 -0.01611 0.00631 -0.00981 -2.01099 D191 0.10075 -0.00005 -0.01519 0.00906 -0.00617 0.09458 D192 0.12640 0.00026 -0.01975 0.01148 -0.00828 0.11812 D193 2.16592 -0.00000 -0.01637 0.00817 -0.00823 2.15769 D194 -2.01534 0.00009 -0.01545 0.01092 -0.00459 -2.01993 D195 -0.58836 -0.00020 0.01545 -0.00858 0.00686 -0.58149 D196 -2.65371 -0.00003 0.01472 -0.00356 0.01116 -2.64254 D197 1.49773 -0.00009 0.01527 -0.00426 0.01104 1.50878 D198 1.59195 -0.00012 0.01308 -0.00891 0.00416 1.59612 D199 -0.47339 0.00005 0.01235 -0.00389 0.00846 -0.46493 D200 -2.60514 -0.00001 0.01290 -0.00459 0.00834 -2.59680 D201 -2.75765 -0.00004 0.01613 -0.00800 0.00809 -2.74956 D202 1.46018 0.00014 0.01540 -0.00299 0.01239 1.47258 D203 -0.67156 0.00007 0.01595 -0.00369 0.01227 -0.65929 D204 0.01478 0.00011 0.00164 0.00492 0.00657 0.02135 D205 -3.12378 -0.00001 0.00182 0.00043 0.00225 -3.12153 D206 -3.13448 0.00015 0.00010 0.00482 0.00492 -3.12956 D207 0.01014 0.00003 0.00028 0.00033 0.00060 0.01075 D208 -0.01625 0.00006 -0.00297 0.00232 -0.00065 -0.01690 D209 3.12293 0.00015 -0.00311 0.00590 0.00278 3.12571 D210 3.13301 -0.00016 -0.00080 -0.00239 -0.00318 3.12983 D211 -0.01099 -0.00007 -0.00094 0.00119 0.00025 -0.01074 Item Value Threshold Converged? Maximum Force 0.005134 0.002500 NO RMS Force 0.000603 0.001667 YES Maximum Displacement 0.957206 0.010000 NO RMS Displacement 0.232895 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H36N7O16P3S)] Deg. of freedom 246 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 12.550197 1.637710 0.637006 2 15 0 -0.759866 -4.042034 -2.076602 3 15 0 -3.257504 -3.640895 -0.683014 4 15 0 -6.823029 0.281943 2.747937 5 8 0 -1.672532 -4.002250 -0.699387 6 8 0 0.629504 -3.492626 -1.537536 7 8 0 -3.226075 -2.232896 0.070615 8 8 0 -5.768371 1.242944 2.019563 9 8 0 -1.323007 -2.806247 -2.952503 10 8 0 -3.834848 -4.620572 0.456756 11 8 0 -7.095483 1.072277 4.121157 12 8 0 -8.159887 0.563261 1.889965 13 8 0 1.446944 0.321385 -0.046961 14 8 0 -5.308650 3.308834 0.414241 15 8 0 -2.962765 0.578531 0.313247 16 8 0 -0.725922 -5.361198 -2.723685 17 8 0 -3.926556 -3.704504 -2.000266 18 8 0 -6.441280 -1.142649 2.891883 19 8 0 4.017800 0.776134 0.085422 20 8 0 8.739564 -0.671394 2.457403 21 7 0 4.363615 -0.769484 1.719536 22 7 0 8.575178 0.661597 0.615512 23 7 0 0.144871 5.701729 -2.940769 24 7 0 -2.250645 2.658580 -0.416852 25 7 0 -0.226876 3.145093 -1.302722 26 7 0 -2.085299 6.147573 -2.465662 27 7 0 -3.475094 4.665909 -1.169469 28 6 0 2.210981 -1.988955 -0.465218 29 6 0 2.208643 -0.740826 0.487369 30 6 0 11.042700 0.608787 0.355981 31 6 0 0.728569 -2.246394 -0.790548 32 6 0 9.816765 1.379927 0.862174 33 6 0 5.719235 -0.327733 2.017161 34 6 0 -4.364917 -1.352227 -0.080730 35 6 0 6.780029 -0.920319 1.062604 36 6 0 2.980880 -1.697335 -1.765098 37 6 0 2.804228 -3.212183 0.254623 38 6 0 -3.206449 1.968084 0.441096 39 6 0 -4.132264 -0.121364 0.772338 40 6 0 -4.685918 2.128754 0.030009 41 6 0 -5.310547 0.887474 0.695949 42 6 0 3.621895 -0.184807 0.747120 43 6 0 8.139679 -0.340476 1.442530 44 6 0 -1.012192 5.340886 -2.342987 45 6 0 -2.390226 3.876622 -1.059549 46 6 0 -1.132988 4.144299 -1.606485 47 6 0 -0.919365 2.293896 -0.584841 48 6 0 -3.227797 5.772161 -1.882084 49 1 0 13.444049 0.709412 0.235742 50 1 0 -2.069140 -3.098363 -3.505104 51 1 0 -4.124032 -5.464942 0.069882 52 1 0 -6.543441 0.715946 4.836611 53 1 0 -8.821090 -0.131715 2.045712 54 1 0 2.096232 0.956682 -0.413619 55 1 0 -4.911185 4.006497 -0.162741 56 1 0 4.000799 -1.591573 2.182214 57 1 0 8.072012 0.837390 -0.243558 58 1 0 0.206043 6.609204 -3.376461 59 1 0 0.981004 5.160963 -2.782788 60 1 0 1.746016 -1.042455 1.437648 61 1 0 11.125794 -0.329638 0.908720 62 1 0 10.939122 0.392435 -0.711665 63 1 0 0.131697 -2.350135 0.121853 64 1 0 0.321178 -1.435076 -1.394310 65 1 0 9.748714 2.357610 0.374157 66 1 0 9.904460 1.540300 1.940217 67 1 0 5.953082 -0.594367 3.051361 68 1 0 5.739622 0.760860 1.927696 69 1 0 -4.472559 -1.087870 -1.136846 70 1 0 -5.269839 -1.855430 0.275921 71 1 0 6.825063 -2.007091 1.174359 72 1 0 6.496569 -0.679575 0.032640 73 1 0 2.298420 -3.400992 1.211805 74 1 0 2.612134 -0.782471 -2.240269 75 1 0 2.855144 -2.522857 -2.472022 76 1 0 4.052181 -1.571549 -1.576684 77 1 0 2.683234 -4.107741 -0.360074 78 1 0 3.874076 -3.079713 0.444024 79 1 0 -3.073428 2.302498 1.481007 80 1 0 -3.991159 -0.430481 1.813713 81 1 0 -4.726856 1.959461 -1.059504 82 1 0 -6.162145 0.517010 0.118687 83 1 0 -0.524897 1.378125 -0.164672 84 1 0 -4.067430 6.452247 -2.005353 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0592686 0.0211100 0.0179252 808 basis functions, 1584 primitive gaussians, 808 cartesian basis functions 200 alpha electrons 200 beta electrons nuclear repulsion energy 7459.1260516524 Hartrees. NAtoms= 84 NActive= 84 NUniq= 84 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) (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) (A) (A) (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= 9.98D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -3831.28137220 A.U. after 13 cycles Convg = 0.4806D-08 -V/T = 2.0071 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.005328728 RMS 0.000677128 Step number 32 out of a maximum of 457 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.03D+00 RLast= 1.00D+00 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00022 0.00184 0.00232 0.00249 0.00256 Eigenvalues --- 0.00288 0.00319 0.00349 0.00481 0.00623 Eigenvalues --- 0.00728 0.01085 0.01188 0.01525 0.01637 Eigenvalues --- 0.01754 0.01872 0.01907 0.02100 0.02124 Eigenvalues --- 0.02192 0.02221 0.02259 0.02313 0.02327 Eigenvalues --- 0.02367 0.02394 0.02398 0.02476 0.02565 Eigenvalues --- 0.02662 0.02768 0.02846 0.02899 0.02980 Eigenvalues --- 0.03020 0.03092 0.03154 0.03311 0.03559 Eigenvalues --- 0.03974 0.04405 0.04426 0.04479 0.04613 Eigenvalues --- 0.04834 0.04865 0.04991 0.05063 0.05077 Eigenvalues --- 0.05138 0.05275 0.05316 0.05375 0.05399 Eigenvalues --- 0.05437 0.05442 0.05480 0.05487 0.05503 Eigenvalues --- 0.05521 0.05544 0.05551 0.05593 0.05599 Eigenvalues --- 0.05647 0.05716 0.05751 0.05775 0.05821 Eigenvalues --- 0.05873 0.06058 0.06353 0.06510 0.06563 Eigenvalues --- 0.06933 0.07226 0.07659 0.08899 0.08915 Eigenvalues --- 0.09026 0.09768 0.09936 0.10267 0.10776 Eigenvalues --- 0.10887 0.11647 0.11883 0.12503 0.12943 Eigenvalues --- 0.13310 0.13529 0.13652 0.13715 0.13993 Eigenvalues --- 0.14115 0.14148 0.14182 0.14304 0.14947 Eigenvalues --- 0.15227 0.15411 0.15702 0.15790 0.15924 Eigenvalues --- 0.15957 0.15975 0.15993 0.15998 0.16000 Eigenvalues --- 0.16001 0.16004 0.16011 0.16026 0.16039 Eigenvalues --- 0.16065 0.16079 0.16165 0.16261 0.16368 Eigenvalues --- 0.16539 0.16938 0.17404 0.17664 0.18034 Eigenvalues --- 0.18440 0.19239 0.19921 0.20504 0.20638 Eigenvalues --- 0.21521 0.21569 0.21654 0.21800 0.21808 Eigenvalues --- 0.21961 0.21990 0.22051 0.22113 0.22167 Eigenvalues --- 0.22333 0.22864 0.23130 0.23646 0.23867 Eigenvalues --- 0.23993 0.24211 0.24741 0.24889 0.24992 Eigenvalues --- 0.24995 0.25004 0.25093 0.25223 0.25448 Eigenvalues --- 0.25677 0.26015 0.26083 0.26260 0.26458 Eigenvalues --- 0.26843 0.27096 0.27154 0.27371 0.27697 Eigenvalues --- 0.28041 0.29412 0.32457 0.33644 0.33863 Eigenvalues --- 0.33959 0.34061 0.34147 0.34150 0.34203 Eigenvalues --- 0.34223 0.34293 0.34299 0.34332 0.34381 Eigenvalues --- 0.34432 0.34478 0.34492 0.34545 0.34569 Eigenvalues --- 0.34586 0.34675 0.34685 0.34972 0.35242 Eigenvalues --- 0.35332 0.36168 0.36772 0.38135 0.38626 Eigenvalues --- 0.39226 0.40026 0.40474 0.41303 0.42547 Eigenvalues --- 0.43237 0.44083 0.44326 0.45573 0.47540 Eigenvalues --- 0.48016 0.49427 0.50168 0.50690 0.51038 Eigenvalues --- 0.51473 0.51746 0.52901 0.53398 0.53466 Eigenvalues --- 0.55375 0.55733 0.57362 0.58980 0.61097 Eigenvalues --- 0.61318 0.61867 0.64216 0.64595 0.65154 Eigenvalues --- 0.69535 0.70299 0.71775 0.76633 0.76871 Eigenvalues --- 0.77062 0.78798 0.89426 0.93265 0.93482 Eigenvalues --- 0.94177 0.94540 0.97572 0.98821 0.98993 Eigenvalues --- 0.99692 1.00268 1.01078 1.01773 1.02352 Eigenvalues --- 1.785901000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.755 < 0.840 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.56555 -0.56555 Cosine: 0.974 > 0.970 Length: 1.213 GDIIS step was calculated using 2 of the last 31 vectors. Maximum step size ( 1.000) exceeded in Quadratic search. -- Step size scaled by 0.475 Iteration 1 RMS(Cart)= 0.17402080 RMS(Int)= 0.01267914 Iteration 2 RMS(Cart)= 0.06256035 RMS(Int)= 0.00139406 Iteration 3 RMS(Cart)= 0.00233065 RMS(Int)= 0.00005263 Iteration 4 RMS(Cart)= 0.00000400 RMS(Int)= 0.00005261 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005261 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.48971 0.00013 -0.00001 0.00021 0.00020 3.48991 R2 2.55059 -0.00007 -0.00002 -0.00006 -0.00009 2.55050 R3 3.12306 0.00272 0.00287 0.00924 0.01211 3.13517 R4 3.00151 -0.00050 -0.00194 -0.00799 -0.00993 2.99158 R5 3.05382 -0.00287 -0.00092 -0.00570 -0.00662 3.04720 R6 2.77736 -0.00002 0.00007 0.00041 0.00048 2.77784 R7 3.07218 -0.00133 0.00006 -0.00042 -0.00037 3.07181 R8 3.01848 -0.00042 -0.00064 -0.00274 -0.00338 3.01511 R9 3.04250 -0.00098 -0.00084 -0.00427 -0.00512 3.03738 R10 2.79451 0.00192 0.00086 0.00392 0.00478 2.79929 R11 3.02731 0.00060 -0.00079 -0.00223 -0.00302 3.02429 R12 3.03805 0.00055 -0.00083 -0.00313 -0.00395 3.03410 R13 3.04852 -0.00068 -0.00009 -0.00218 -0.00227 3.04625 R14 2.80031 0.00047 -0.00002 0.00025 0.00023 2.80054 R15 2.75207 -0.00041 0.00001 -0.00167 -0.00165 2.75041 R16 2.73550 0.00021 -0.00002 -0.00065 -0.00068 2.73483 R17 2.73058 -0.00219 -0.00018 -0.00282 -0.00300 2.72758 R18 1.83937 0.00134 0.00045 0.00249 0.00293 1.84230 R19 1.83825 0.00017 0.00022 0.00087 0.00109 1.83933 R20 1.83566 0.00018 0.00006 0.00029 0.00035 1.83601 R21 1.83648 0.00005 0.00009 0.00036 0.00045 1.83692 R22 2.66845 0.00028 0.00060 0.00366 0.00426 2.67272 R23 1.85118 0.00020 0.00011 0.00011 0.00022 1.85139 R24 2.62394 -0.00011 0.00018 0.00162 0.00180 2.62574 R25 1.86846 -0.00085 0.00091 0.00300 0.00391 1.87237 R26 2.67687 -0.00031 -0.00041 -0.00088 -0.00129 2.67559 R27 2.71776 -0.00030 -0.00038 -0.00125 -0.00164 2.71612 R28 2.32827 0.00017 -0.00005 -0.00011 -0.00016 2.32811 R29 2.31392 0.00065 0.00010 0.00069 0.00079 2.31471 R30 2.75241 0.00121 0.00011 0.00212 0.00223 2.75464 R31 2.56167 -0.00021 0.00010 0.00073 0.00082 2.56249 R32 1.90997 -0.00050 0.00011 0.00040 0.00051 1.91048 R33 2.75043 0.00034 0.00004 0.00116 0.00119 2.75162 R34 2.58952 -0.00110 -0.00003 -0.00090 -0.00093 2.58859 R35 1.91048 -0.00101 -0.00007 -0.00106 -0.00113 1.90934 R36 2.55382 0.00018 0.00018 0.00067 0.00086 2.55468 R37 1.90580 0.00015 0.00009 0.00042 0.00051 1.90631 R38 1.90526 0.00019 0.00008 0.00037 0.00045 1.90570 R39 2.75565 -0.00109 0.00078 0.00214 0.00293 2.75857 R40 2.61587 -0.00130 0.00033 -0.00003 0.00031 2.61618 R41 2.62769 -0.00114 0.00017 -0.00035 -0.00017 2.62752 R42 2.61283 -0.00020 0.00025 0.00082 0.00105 2.61388 R43 2.47794 -0.00020 0.00019 0.00071 0.00090 2.47884 R44 2.54752 -0.00005 -0.00002 -0.00004 -0.00007 2.54746 R45 2.52602 0.00021 -0.00016 -0.00040 -0.00056 2.52546 R46 2.54377 -0.00019 -0.00000 -0.00029 -0.00029 2.54348 R47 2.53024 0.00007 -0.00001 0.00001 -0.00000 2.53023 R48 2.96708 -0.00008 0.00017 -0.00023 -0.00006 2.96702 R49 2.90899 0.00062 -0.00007 -0.00037 -0.00044 2.90855 R50 2.90765 -0.00002 -0.00014 -0.00051 -0.00064 2.90700 R51 2.90699 0.00091 -0.00035 0.00027 -0.00008 2.90691 R52 2.91159 0.00090 -0.00020 -0.00116 -0.00137 2.91023 R53 2.07701 0.00017 -0.00041 -0.00133 -0.00173 2.07527 R54 2.89924 0.00001 -0.00000 -0.00023 -0.00024 2.89900 R55 2.06410 -0.00003 -0.00001 -0.00021 -0.00022 2.06388 R56 2.06785 0.00001 -0.00007 -0.00023 -0.00030 2.06755 R57 2.06965 -0.00003 -0.00006 0.00005 -0.00000 2.06965 R58 2.06035 0.00012 -0.00021 -0.00080 -0.00102 2.05933 R59 2.06893 0.00006 -0.00008 -0.00026 -0.00033 2.06860 R60 2.06628 -0.00009 0.00013 0.00030 0.00043 2.06672 R61 2.91999 -0.00055 0.00093 0.00054 0.00147 2.92146 R62 2.06608 -0.00044 -0.00068 -0.00264 -0.00332 2.06276 R63 2.06444 0.00044 0.00033 0.00189 0.00223 2.06666 R64 2.86396 0.00012 -0.00039 -0.00106 -0.00145 2.86251 R65 2.06738 0.00000 0.00013 0.00047 0.00060 2.06798 R66 2.06948 -0.00015 0.00017 0.00074 0.00092 2.07040 R67 2.88405 0.00049 -0.00057 -0.00050 -0.00107 2.88298 R68 2.06629 0.00073 0.00016 0.00205 0.00221 2.06850 R69 2.06934 -0.00026 -0.00073 -0.00274 -0.00347 2.06587 R70 2.06900 -0.00006 0.00008 0.00017 0.00026 2.06926 R71 2.06753 -0.00005 0.00007 0.00012 0.00019 2.06773 R72 2.06924 -0.00000 0.00003 -0.00010 -0.00007 2.06917 R73 2.07671 -0.00006 -0.00007 -0.00004 -0.00011 2.07660 R74 2.06535 -0.00016 -0.00001 0.00013 0.00012 2.06547 R75 2.06836 -0.00004 -0.00006 -0.00003 -0.00008 2.06828 R76 2.91755 -0.00014 -0.00030 -0.00083 -0.00112 2.91644 R77 2.07951 0.00002 -0.00007 -0.00062 -0.00069 2.07881 R78 2.93482 0.00013 0.00062 0.00090 0.00152 2.93634 R79 2.07003 0.00001 0.00030 0.00092 0.00122 2.07125 R80 2.91190 -0.00033 -0.00049 -0.00319 -0.00368 2.90822 R81 2.08502 -0.00011 0.00015 0.00063 0.00077 2.08580 R82 2.06637 0.00007 -0.00014 -0.00053 -0.00068 2.06570 R83 2.66501 0.00011 -0.00002 0.00008 0.00006 2.66507 R84 2.63983 0.00029 -0.00022 -0.00059 -0.00080 2.63903 R85 2.04474 -0.00051 0.00053 0.00170 0.00224 2.04697 R86 2.05511 0.00001 -0.00001 -0.00006 -0.00007 2.05505 A1 1.68320 0.00006 -0.00010 -0.00043 -0.00053 1.68267 A2 1.76391 0.00234 0.00172 0.00672 0.00847 1.77237 A3 1.81401 -0.00121 0.00210 0.00019 0.00233 1.81634 A4 1.98369 -0.00097 -0.00464 -0.01465 -0.01929 1.96440 A5 1.79698 0.00057 -0.00445 -0.01124 -0.01566 1.78132 A6 2.02605 -0.00175 0.00232 0.00503 0.00739 2.03344 A7 2.04406 0.00128 0.00284 0.01311 0.01598 2.06003 A8 1.75331 0.00127 0.00004 -0.00199 -0.00199 1.75132 A9 1.79413 0.00029 0.00288 0.01023 0.01311 1.80725 A10 2.00706 -0.00059 -0.00255 -0.00825 -0.01082 1.99624 A11 1.78178 -0.00040 -0.00011 0.00072 0.00061 1.78238 A12 2.05679 0.00003 -0.00011 -0.00008 -0.00022 2.05657 A13 2.02882 -0.00036 0.00035 0.00093 0.00131 2.03013 A14 1.77729 0.00036 -0.00015 0.00037 0.00022 1.77751 A15 1.77128 0.00022 -0.00060 0.00028 -0.00031 1.77097 A16 2.03898 -0.00071 0.00031 -0.00344 -0.00313 2.03585 A17 1.80094 -0.00025 0.00079 0.00121 0.00200 1.80294 A18 2.01894 0.00015 -0.00070 -0.00110 -0.00181 2.01713 A19 2.01838 0.00028 0.00036 0.00298 0.00334 2.02173 A20 2.15573 0.00175 -0.00740 -0.01580 -0.02320 2.13253 A21 2.12891 0.00302 0.00176 0.00571 0.00747 2.13637 A22 2.06175 0.00061 0.00030 0.00900 0.00930 2.07105 A23 2.06861 -0.00088 0.00144 0.00278 0.00422 2.07283 A24 1.92340 0.00018 0.00193 0.00671 0.00864 1.93204 A25 1.93182 0.00051 0.00122 0.00525 0.00647 1.93829 A26 1.93101 -0.00014 -0.00009 -0.00040 -0.00048 1.93053 A27 1.93251 0.00006 0.00059 0.00247 0.00306 1.93558 A28 1.84621 -0.00075 0.00097 0.00158 0.00255 1.84876 A29 1.83166 0.00063 -0.00174 -0.00274 -0.00448 1.82718 A30 1.88460 -0.00008 -0.00036 0.00174 0.00132 1.88593 A31 2.12355 0.00091 -0.00171 -0.00200 -0.00385 2.11970 A32 2.07974 -0.00062 0.00063 -0.00051 -0.00003 2.07971 A33 2.07463 -0.00026 0.00041 0.00067 0.00093 2.07556 A34 2.12909 -0.00031 -0.00001 -0.00162 -0.00186 2.12723 A35 2.07459 -0.00028 0.00101 0.00135 0.00214 2.07674 A36 2.07353 0.00059 0.00023 0.00264 0.00265 2.07618 A37 2.07521 -0.00001 -0.00087 -0.00268 -0.00401 2.07119 A38 2.09154 0.00003 -0.00080 -0.00215 -0.00341 2.08813 A39 2.09442 -0.00004 -0.00075 -0.00226 -0.00349 2.09093 A40 2.24431 -0.00012 0.00007 0.00257 0.00260 2.24690 A41 2.18270 -0.00021 -0.00016 -0.00013 -0.00034 2.18236 A42 1.84546 0.00040 -0.00005 -0.00005 -0.00012 1.84534 A43 1.81657 -0.00031 0.00000 -0.00047 -0.00046 1.81610 A44 2.06301 0.00014 0.00003 0.00052 0.00055 2.06356 A45 1.95957 -0.00037 0.00019 -0.00003 0.00016 1.95974 A46 1.83354 -0.00025 0.00034 0.00051 0.00086 1.83439 A47 1.94189 -0.00012 0.00057 0.00332 0.00389 1.94578 A48 1.92707 0.00064 -0.00128 -0.00422 -0.00551 1.92156 A49 1.91241 0.00011 -0.00049 -0.00254 -0.00304 1.90937 A50 1.91483 -0.00020 0.00045 0.00060 0.00105 1.91588 A51 1.93164 -0.00019 0.00041 0.00220 0.00262 1.93426 A52 1.94894 -0.00174 0.00014 0.00134 0.00147 1.95042 A53 1.86200 -0.00037 0.00023 -0.00039 -0.00016 1.86184 A54 1.88236 0.00051 -0.00002 -0.00222 -0.00224 1.88012 A55 1.96903 0.00287 -0.00193 -0.00291 -0.00484 1.96419 A56 1.88286 -0.00024 -0.00011 -0.00047 -0.00057 1.88229 A57 1.91703 -0.00112 0.00181 0.00477 0.00658 1.92361 A58 1.89868 0.00013 -0.00012 -0.00039 -0.00051 1.89817 A59 1.91727 -0.00004 0.00023 0.00084 0.00107 1.91834 A60 1.91337 -0.00008 -0.00001 -0.00019 -0.00020 1.91316 A61 1.90250 -0.00006 -0.00011 -0.00083 -0.00095 1.90156 A62 1.92373 0.00006 -0.00014 -0.00015 -0.00029 1.92344 A63 1.90823 -0.00001 0.00016 0.00073 0.00088 1.90912 A64 1.89338 -0.00055 -0.00042 0.00053 0.00011 1.89349 A65 1.88513 0.00074 -0.00065 -0.00170 -0.00235 1.88278 A66 1.90426 -0.00034 0.00070 0.00137 0.00206 1.90633 A67 1.94399 -0.00018 0.00114 0.00355 0.00469 1.94869 A68 1.93095 0.00043 -0.00057 -0.00205 -0.00262 1.92832 A69 1.90517 -0.00009 -0.00020 -0.00168 -0.00188 1.90329 A70 1.95806 0.00017 -0.00036 -0.00078 -0.00113 1.95693 A71 1.88827 -0.00008 0.00010 -0.00048 -0.00038 1.88789 A72 1.88377 -0.00010 0.00011 0.00017 0.00028 1.88405 A73 1.92991 -0.00000 0.00002 0.00036 0.00038 1.93030 A74 1.91233 -0.00004 0.00005 0.00012 0.00017 1.91250 A75 1.88965 0.00004 0.00009 0.00065 0.00073 1.89039 A76 1.97840 -0.00009 0.00103 0.00148 0.00252 1.98092 A77 1.89483 0.00041 -0.00061 -0.00123 -0.00184 1.89299 A78 1.87848 -0.00077 0.00276 0.00535 0.00812 1.88660 A79 1.92196 -0.00075 0.00015 -0.00287 -0.00273 1.91923 A80 1.89520 0.00139 -0.00470 -0.00586 -0.01057 1.88463 A81 1.89282 -0.00020 0.00150 0.00347 0.00493 1.89775 A82 1.89070 -0.00049 -0.00038 -0.00426 -0.00464 1.88606 A83 1.90218 0.00012 -0.00030 0.00029 -0.00001 1.90216 A84 1.91399 0.00010 0.00038 0.00143 0.00181 1.91580 A85 1.94146 0.00019 0.00017 0.00115 0.00131 1.94277 A86 1.89306 0.00019 0.00007 0.00136 0.00143 1.89449 A87 1.92210 -0.00013 0.00006 -0.00000 0.00005 1.92215 A88 1.88821 0.00319 -0.00914 -0.01393 -0.02307 1.86515 A89 1.92442 -0.00126 -0.00066 -0.00668 -0.00732 1.91711 A90 1.89549 -0.00008 -0.00040 0.00289 0.00266 1.89816 A91 1.89176 -0.00097 0.00339 0.00614 0.00922 1.90098 A92 1.96192 -0.00107 0.00545 0.01242 0.01777 1.97969 A93 1.90213 0.00017 0.00139 -0.00122 -0.00001 1.90212 A94 1.93531 -0.00013 0.00024 -0.00038 -0.00014 1.93517 A95 1.92341 -0.00022 0.00010 -0.00009 0.00001 1.92342 A96 1.94545 0.00021 0.00025 0.00103 0.00127 1.94672 A97 1.88741 0.00017 -0.00005 0.00018 0.00013 1.88754 A98 1.88409 0.00002 -0.00043 -0.00083 -0.00126 1.88284 A99 1.88629 -0.00004 -0.00014 0.00008 -0.00007 1.88623 A100 1.94625 0.00014 -0.00066 -0.00085 -0.00151 1.94474 A101 1.92377 0.00007 0.00044 0.00168 0.00212 1.92589 A102 1.94087 0.00041 -0.00050 -0.00054 -0.00104 1.93983 A103 1.87354 -0.00011 0.00043 0.00112 0.00156 1.87509 A104 1.89648 -0.00019 -0.00001 -0.00187 -0.00188 1.89460 A105 1.88042 -0.00037 0.00035 0.00053 0.00088 1.88130 A106 1.87406 -0.00036 0.00045 0.00032 0.00078 1.87484 A107 1.81615 0.00030 0.00053 0.00209 0.00261 1.81877 A108 1.94185 -0.00006 -0.00032 -0.00095 -0.00127 1.94058 A109 2.00663 -0.00002 -0.00057 -0.00040 -0.00096 2.00567 A110 1.91013 0.00020 -0.00003 -0.00142 -0.00145 1.90868 A111 1.91329 -0.00007 -0.00005 0.00047 0.00042 1.91370 A112 1.91813 -0.00035 -0.00039 -0.00184 -0.00223 1.91590 A113 1.85994 -0.00008 0.00019 0.00113 0.00129 1.86123 A114 1.91352 0.00014 0.00052 0.00164 0.00218 1.91569 A115 1.96429 0.00048 0.00100 0.00459 0.00561 1.96990 A116 1.90255 -0.00011 -0.00029 -0.00140 -0.00170 1.90085 A117 1.90477 -0.00007 -0.00103 -0.00409 -0.00511 1.89966 A118 2.03145 0.00017 -0.00098 -0.00143 -0.00240 2.02904 A119 1.96409 0.00003 0.00032 0.00202 0.00235 1.96644 A120 1.96818 0.00009 -0.00028 -0.00167 -0.00196 1.96622 A121 1.76149 -0.00021 0.00046 -0.00048 -0.00005 1.76144 A122 1.85721 -0.00020 0.00088 0.00271 0.00359 1.86080 A123 1.86305 0.00007 -0.00025 -0.00097 -0.00122 1.86183 A124 1.93385 -0.00036 -0.00118 -0.00895 -0.01012 1.92374 A125 1.90302 -0.00002 0.00051 0.00309 0.00357 1.90659 A126 1.89670 0.00028 0.00015 0.00352 0.00360 1.90030 A127 1.81006 0.00015 -0.00006 -0.00109 -0.00118 1.80888 A128 1.97878 0.00007 -0.00039 -0.00211 -0.00250 1.97628 A129 1.93956 -0.00014 0.00101 0.00551 0.00652 1.94608 A130 2.14818 -0.00136 -0.00057 -0.00177 -0.00234 2.14584 A131 2.07792 -0.00036 0.00032 0.00040 0.00072 2.07863 A132 2.05688 0.00171 0.00026 0.00136 0.00162 2.05850 A133 2.14378 -0.00136 0.00039 -0.00070 -0.00034 2.14344 A134 2.14136 -0.00385 -0.00097 -0.01197 -0.01298 2.12838 A135 1.99404 0.00533 0.00007 0.01401 0.01404 2.00808 A136 2.07317 0.00002 -0.00002 0.00005 0.00003 2.07320 A137 2.13045 0.00012 -0.00003 0.00008 0.00005 2.13050 A138 2.07952 -0.00014 0.00005 -0.00014 -0.00009 2.07943 A139 2.25896 -0.00033 0.00007 -0.00087 -0.00082 2.25814 A140 1.83344 -0.00010 0.00005 0.00029 0.00035 1.83379 A141 2.19076 0.00042 -0.00011 0.00061 0.00049 2.19126 A142 2.30740 0.00035 -0.00005 0.00041 0.00034 2.30774 A143 1.94477 -0.00018 0.00004 -0.00000 0.00003 1.94480 A144 2.03102 -0.00017 0.00001 -0.00041 -0.00041 2.03061 A145 1.98395 0.00021 -0.00008 0.00009 -0.00000 1.98395 A146 2.12244 -0.00064 0.00120 0.00304 0.00419 2.12663 A147 2.17665 0.00043 -0.00115 -0.00331 -0.00450 2.17215 A148 2.24242 0.00011 -0.00016 -0.00052 -0.00069 2.24173 A149 2.02058 -0.00010 0.00022 0.00073 0.00095 2.02153 A150 2.02018 -0.00001 -0.00005 -0.00021 -0.00027 2.01991 D1 3.05045 -0.00009 0.00389 0.00351 0.00741 3.05786 D2 0.96926 -0.00007 0.00397 0.00427 0.00824 0.97749 D3 -1.12798 0.00002 0.00364 0.00297 0.00661 -1.12137 D4 2.52283 0.00157 -0.00609 -0.02113 -0.02719 2.49564 D5 0.66411 0.00056 -0.00246 -0.01132 -0.01380 0.65031 D6 -1.57722 0.00048 -0.00462 -0.01848 -0.02311 -1.60033 D7 -0.90822 -0.00027 0.00894 0.03088 0.03986 -0.86836 D8 0.96392 -0.00069 0.01049 0.03000 0.04046 1.00438 D9 -3.06253 0.00023 0.01220 0.04151 0.05370 -3.00882 D10 -1.54207 0.00310 0.06583 0.20105 0.26688 -1.27519 D11 2.90729 0.00077 0.06474 0.19736 0.26209 -3.11380 D12 0.66170 0.00171 0.06338 0.19090 0.25429 0.91598 D13 -1.94974 -0.00071 -0.01864 -0.05747 -0.07613 -2.02588 D14 2.49931 -0.00071 -0.01925 -0.06024 -0.07952 2.41979 D15 0.27725 -0.00009 -0.02028 -0.06391 -0.08413 0.19312 D16 2.79481 0.00053 0.01695 0.04569 0.06264 2.85745 D17 -1.64433 0.00108 0.01997 0.05609 0.07606 -1.56827 D18 0.60103 0.00027 0.02027 0.05789 0.07816 0.67918 D19 -1.58686 0.00072 0.00750 0.01526 0.02276 -1.56410 D20 2.88421 -0.00059 0.00670 0.01435 0.02104 2.90525 D21 0.62131 -0.00005 0.00669 0.01322 0.01994 0.64125 D22 -3.09851 -0.00061 0.01372 0.01574 0.02946 -3.06905 D23 -1.24350 -0.00072 0.01435 0.01720 0.03155 -1.21196 D24 0.96786 -0.00063 0.01454 0.01908 0.03363 1.00149 D25 -1.68956 0.00006 -0.00755 -0.02335 -0.03090 -1.72046 D26 2.76182 -0.00020 -0.00709 -0.02410 -0.03120 2.73063 D27 0.54019 -0.00047 -0.00772 -0.02817 -0.03589 0.50430 D28 2.85551 -0.00051 0.00833 0.01688 0.02521 2.88073 D29 -1.59126 -0.00014 0.00821 0.01769 0.02590 -1.56536 D30 0.63072 0.00005 0.00816 0.01918 0.02735 0.65807 D31 -3.10830 0.00012 0.00461 0.02654 0.03115 -3.07716 D32 1.06553 0.00022 0.00386 0.02295 0.02681 1.09234 D33 -1.00345 0.00010 0.00408 0.02517 0.02925 -0.97420 D34 3.09489 0.00020 -0.01846 -0.02898 -0.04744 3.04745 D35 -1.07353 0.00021 -0.01866 -0.02998 -0.04865 -1.12217 D36 1.03176 0.00020 -0.01854 -0.02894 -0.04748 0.98428 D37 -1.47063 -0.00018 -0.00891 -0.04579 -0.05472 -1.52535 D38 2.83107 -0.00015 -0.00849 -0.04138 -0.04984 2.78123 D39 0.71448 -0.00014 -0.01011 -0.05210 -0.06222 0.65226 D40 -1.78152 -0.00135 0.00465 0.01152 0.01617 -1.76535 D41 0.37726 0.00088 0.00249 0.00847 0.01096 0.38821 D42 2.43590 -0.00037 0.00471 0.01270 0.01741 2.45331 D43 1.25225 -0.00057 0.00004 -0.00097 -0.00092 1.25133 D44 -3.01012 -0.00070 0.00019 -0.00109 -0.00090 -3.01102 D45 -0.90131 -0.00052 -0.00011 -0.00209 -0.00221 -0.90352 D46 -2.81260 0.00001 0.00000 0.01058 0.01059 -2.80201 D47 -0.67804 -0.00004 -0.00015 0.01137 0.01124 -0.66680 D48 1.38081 0.00003 -0.00005 0.01266 0.01261 1.39342 D49 2.49905 0.00035 0.00265 -0.01271 -0.01007 2.48898 D50 0.36598 0.00003 0.00154 -0.01790 -0.01637 0.34961 D51 -1.69327 0.00008 0.00237 -0.01455 -0.01218 -1.70545 D52 -1.42925 -0.00061 0.04493 0.11836 0.16328 -1.26597 D53 2.71236 0.00011 0.04449 0.12194 0.16643 2.87879 D54 0.66689 0.00055 0.04156 0.11560 0.15715 0.82404 D55 1.60092 -0.00028 0.03682 0.09900 0.13582 1.73674 D56 -0.54065 0.00043 0.03638 0.10258 0.13896 -0.40169 D57 -2.58612 0.00088 0.03345 0.09623 0.12969 -2.45643 D58 -0.04289 -0.00012 -0.00388 -0.01648 -0.02037 -0.06325 D59 3.12054 0.00028 -0.00408 -0.01585 -0.01993 3.10060 D60 -3.07337 -0.00042 0.00419 0.00290 0.00709 -3.06628 D61 0.09005 -0.00002 0.00399 0.00353 0.00752 0.09758 D62 1.42442 0.00002 0.00211 0.00093 0.00304 1.42747 D63 -2.72519 0.00007 0.00198 0.00055 0.00253 -2.72265 D64 -0.68409 0.00003 0.00219 0.00115 0.00334 -0.68074 D65 -1.59844 -0.00006 -0.00832 -0.02271 -0.03104 -1.62948 D66 0.53513 -0.00000 -0.00845 -0.02309 -0.03155 0.50359 D67 2.57623 -0.00005 -0.00824 -0.02249 -0.03073 2.54549 D68 0.03746 -0.00040 -0.00341 -0.01936 -0.02279 0.01467 D69 3.08536 0.00073 -0.01029 -0.00434 -0.01461 3.07075 D70 3.06040 -0.00038 0.00708 0.00418 0.01125 3.07165 D71 -0.17488 0.00074 0.00020 0.01921 0.01943 -0.15546 D72 0.11542 0.00008 0.00679 0.01773 0.02446 0.13988 D73 -3.03546 0.00004 0.00635 0.01629 0.02258 -3.01288 D74 3.03313 -0.00002 -0.00702 -0.01803 -0.02498 3.00814 D75 -0.11775 -0.00006 -0.00746 -0.01947 -0.02687 -0.14462 D76 2.63515 -0.00023 0.01056 0.00903 0.01958 2.65473 D77 0.62375 -0.00035 0.00992 0.00645 0.01637 0.64012 D78 -1.53813 -0.00040 0.01043 0.00726 0.01768 -1.52045 D79 -0.68613 0.00036 0.00940 0.02897 0.03838 -0.64774 D80 -2.69753 0.00024 0.00876 0.02640 0.03517 -2.66236 D81 1.42378 0.00019 0.00927 0.02721 0.03648 1.46026 D82 -0.12926 0.00019 0.00052 0.02419 0.02473 -0.10453 D83 3.01775 0.00009 -0.00019 0.01963 0.01946 3.03721 D84 -3.11827 -0.00027 0.00152 0.00732 0.00883 -3.10944 D85 0.02874 -0.00037 0.00080 0.00276 0.00357 0.03231 D86 -3.02979 0.00004 -0.00033 -0.02115 -0.02147 -3.05126 D87 0.12919 -0.00016 0.00214 -0.01006 -0.00789 0.12131 D88 -0.03384 0.00048 -0.00126 -0.00474 -0.00600 -0.03985 D89 3.12514 0.00029 0.00121 0.00635 0.00758 3.13272 D90 3.13734 0.00005 -0.00168 -0.01010 -0.01177 3.12557 D91 -0.00302 0.00013 -0.00056 -0.00253 -0.00309 -0.00610 D92 0.02277 -0.00038 0.00112 0.00446 0.00558 0.02835 D93 -3.13684 -0.00019 -0.00143 -0.00695 -0.00831 3.13804 D94 3.12894 -0.00012 -0.00019 -0.00078 -0.00097 3.12797 D95 -0.00364 -0.00009 0.00023 0.00062 0.00086 -0.00279 D96 -0.00541 0.00021 -0.00098 0.00066 -0.00032 -0.00573 D97 3.14073 -0.00017 0.00162 0.00049 0.00211 -3.14035 D98 -3.13236 -0.00015 -0.00149 -0.00597 -0.00746 -3.13982 D99 0.00281 -0.00004 -0.00064 -0.00056 -0.00121 0.00160 D100 0.00583 -0.00015 0.00115 -0.00070 0.00045 0.00628 D101 -3.14031 0.00024 -0.00146 -0.00052 -0.00198 3.14090 D102 -0.88332 0.00014 0.01082 0.02858 0.03940 -0.84392 D103 -2.98037 -0.00015 0.01179 0.03017 0.04196 -2.93841 D104 1.18216 -0.00039 0.01081 0.02635 0.03716 1.21932 D105 1.18461 0.00006 0.01073 0.02757 0.03830 1.22291 D106 -0.91244 -0.00023 0.01169 0.02916 0.04086 -0.87158 D107 -3.03310 -0.00047 0.01072 0.02534 0.03606 -2.99703 D108 -2.94655 0.00020 0.01074 0.02971 0.04045 -2.90610 D109 1.23959 -0.00009 0.01171 0.03130 0.04301 1.28260 D110 -0.88108 -0.00034 0.01073 0.02749 0.03821 -0.84286 D111 -3.01902 -0.00084 0.00835 0.01029 0.01864 -3.00038 D112 -0.94646 -0.00039 0.00796 0.01065 0.01862 -0.92784 D113 1.17593 -0.00034 0.00810 0.00952 0.01761 1.19354 D114 1.17648 -0.00061 0.00774 0.00739 0.01513 1.19161 D115 -3.03415 -0.00016 0.00735 0.00776 0.01511 -3.01904 D116 -0.91176 -0.00011 0.00749 0.00662 0.01410 -0.89765 D117 -0.94754 -0.00032 0.00725 0.00591 0.01316 -0.93438 D118 1.12501 0.00013 0.00687 0.00628 0.01315 1.13816 D119 -3.03578 0.00018 0.00700 0.00514 0.01214 -3.02364 D120 -0.91534 0.00030 0.00397 0.01293 0.01690 -0.89844 D121 -3.00456 0.00032 0.00381 0.01301 0.01682 -2.98774 D122 1.18425 0.00039 0.00376 0.01230 0.01607 1.20032 D123 1.10454 -0.00000 0.00442 0.01395 0.01837 1.12291 D124 -0.98468 0.00002 0.00426 0.01403 0.01830 -0.96638 D125 -3.07905 0.00008 0.00421 0.01333 0.01754 -3.06151 D126 -3.06475 -0.00031 0.00493 0.01445 0.01937 -3.04538 D127 1.12922 -0.00029 0.00476 0.01453 0.01929 1.14851 D128 -0.96515 -0.00022 0.00472 0.01382 0.01854 -0.94662 D129 0.93118 -0.00006 0.00190 0.01146 0.01336 0.94454 D130 3.01031 -0.00006 0.00232 0.01341 0.01573 3.02604 D131 -1.18858 -0.00021 0.00272 0.01482 0.01754 -1.17104 D132 -1.08159 -0.00001 0.00196 0.01291 0.01487 -1.06672 D133 0.99754 -0.00001 0.00238 0.01486 0.01724 1.01478 D134 3.08184 -0.00016 0.00278 0.01627 0.01905 3.10089 D135 3.08914 0.00011 0.00202 0.01427 0.01628 3.10542 D136 -1.11492 0.00011 0.00243 0.01622 0.01865 -1.09626 D137 0.96938 -0.00004 0.00284 0.01763 0.02046 0.98984 D138 -0.44436 0.00028 -0.00081 -0.01014 -0.01095 -0.45532 D139 2.67630 -0.00011 -0.00063 -0.01078 -0.01141 2.66489 D140 1.70192 -0.00036 -0.00170 -0.01057 -0.01226 1.68966 D141 -1.46060 -0.00075 -0.00152 -0.01120 -0.01271 -1.47331 D142 -2.48007 0.00046 -0.00185 -0.00977 -0.01162 -2.49169 D143 0.64060 0.00007 -0.00167 -0.01040 -0.01208 0.62852 D144 3.09182 0.00002 0.00198 0.00321 0.00519 3.09701 D145 0.98210 0.00001 0.00208 0.00410 0.00618 0.98827 D146 -1.09942 -0.00002 0.00192 0.00300 0.00493 -1.09449 D147 -1.10097 0.00001 0.00212 0.00351 0.00562 -1.09534 D148 3.07250 0.00000 0.00221 0.00440 0.00661 3.07911 D149 0.99098 -0.00003 0.00206 0.00330 0.00536 0.99634 D150 0.99347 -0.00000 0.00215 0.00379 0.00594 0.99941 D151 -1.11625 -0.00001 0.00225 0.00468 0.00693 -1.10933 D152 3.08542 -0.00004 0.00210 0.00358 0.00567 3.09109 D153 3.10266 0.00037 0.00504 0.05570 0.06069 -3.11984 D154 -1.11449 0.00038 0.00320 0.05099 0.05425 -1.06024 D155 0.96855 -0.00021 0.00425 0.04731 0.05153 1.02008 D156 -1.05404 0.00029 0.00508 0.05303 0.05806 -0.99598 D157 1.01200 0.00030 0.00323 0.04832 0.05162 1.06362 D158 3.09504 -0.00030 0.00429 0.04464 0.04889 -3.13925 D159 1.01605 0.00045 0.00414 0.05205 0.05617 1.07222 D160 3.08209 0.00045 0.00230 0.04734 0.04972 3.13182 D161 -1.11805 -0.00014 0.00335 0.04366 0.04700 -1.07106 D162 1.08424 -0.00009 0.00380 0.01837 0.02218 1.10642 D163 -3.12907 -0.00013 0.00442 0.02149 0.02590 -3.10317 D164 -1.01329 0.00002 0.00358 0.01834 0.02192 -0.99137 D165 -1.00607 -0.00004 0.00432 0.02003 0.02436 -0.98171 D166 1.06380 -0.00008 0.00494 0.02315 0.02808 1.09188 D167 -3.10360 0.00007 0.00409 0.02001 0.02410 -3.07950 D168 -3.12255 -0.00013 0.00409 0.01843 0.02253 -3.10002 D169 -1.05267 -0.00017 0.00471 0.02155 0.02625 -1.02643 D170 1.06311 -0.00002 0.00386 0.01840 0.02226 1.08537 D171 1.26512 -0.00009 -0.08623 -0.20642 -0.29263 0.97249 D172 -1.78293 -0.00137 -0.07942 -0.22210 -0.30147 -2.08440 D173 -0.82161 0.00015 -0.08216 -0.19398 -0.27602 -1.09763 D174 2.41352 -0.00112 -0.07535 -0.20967 -0.28487 2.12865 D175 -2.92517 0.00127 -0.08936 -0.20442 -0.29396 3.06406 D176 0.30997 -0.00000 -0.08255 -0.22010 -0.30280 0.00717 D177 2.83279 -0.00010 -0.00098 0.00162 0.00063 2.83343 D178 0.70160 -0.00008 -0.00117 0.00023 -0.00095 0.70065 D179 -1.24041 -0.00001 -0.00135 0.00060 -0.00075 -1.24116 D180 -1.40586 -0.00035 -0.00038 0.00316 0.00279 -1.40307 D181 2.74614 -0.00034 -0.00056 0.00177 0.00120 2.74734 D182 0.80413 -0.00027 -0.00075 0.00214 0.00140 0.80553 D183 0.75435 -0.00016 -0.00088 0.00136 0.00048 0.75483 D184 -1.37684 -0.00014 -0.00106 -0.00004 -0.00110 -1.37795 D185 2.96434 -0.00008 -0.00125 0.00034 -0.00091 2.96343 D186 -1.94687 0.00001 -0.00241 0.01811 0.01571 -1.93117 D187 0.09269 -0.00011 -0.00240 0.01694 0.01455 0.10724 D188 2.19826 -0.00014 -0.00142 0.02179 0.02036 2.21862 D189 2.23264 0.00022 -0.00265 0.01692 0.01427 2.24691 D190 -2.01099 0.00010 -0.00264 0.01576 0.01312 -1.99787 D191 0.09458 0.00007 -0.00166 0.02061 0.01893 0.11351 D192 0.11812 0.00009 -0.00222 0.01853 0.01631 0.13443 D193 2.15769 -0.00002 -0.00221 0.01736 0.01515 2.17284 D194 -2.01993 -0.00005 -0.00123 0.02221 0.02096 -1.99897 D195 -0.58149 -0.00024 0.00184 -0.01831 -0.01648 -0.59798 D196 -2.64254 0.00011 0.00300 -0.00884 -0.00584 -2.64838 D197 1.50878 -0.00000 0.00297 -0.00857 -0.00560 1.50318 D198 1.59612 -0.00015 0.00112 -0.01928 -0.01818 1.57794 D199 -0.46493 0.00019 0.00227 -0.00981 -0.00753 -0.47247 D200 -2.59680 0.00009 0.00224 -0.00954 -0.00729 -2.60409 D201 -2.74956 -0.00043 0.00217 -0.01683 -0.01467 -2.76423 D202 1.47258 -0.00008 0.00333 -0.00736 -0.00403 1.46855 D203 -0.65929 -0.00019 0.00330 -0.00709 -0.00378 -0.66307 D204 0.02135 0.00004 0.00176 0.00764 0.00941 0.03076 D205 -3.12153 -0.00003 0.00060 -0.00021 0.00039 -3.12114 D206 -3.12956 0.00000 0.00132 0.00619 0.00752 -3.12204 D207 0.01075 -0.00007 0.00016 -0.00166 -0.00150 0.00924 D208 -0.01690 0.00017 -0.00018 -0.00023 -0.00041 -0.01731 D209 3.12571 0.00023 0.00075 0.00603 0.00677 3.13248 D210 3.12983 0.00008 -0.00085 -0.00455 -0.00540 3.12443 D211 -0.01074 0.00014 0.00007 0.00170 0.00177 -0.00897 Item Value Threshold Converged? Maximum Force 0.005329 0.002500 NO RMS Force 0.000677 0.001667 YES Maximum Displacement 0.759616 0.010000 NO RMS Displacement 0.184864 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H36N7O16P3S)] Deg. of freedom 246 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 12.687984 1.485261 0.614874 2 15 0 -0.706425 -4.256017 -1.824881 3 15 0 -3.272696 -3.625879 -0.691309 4 15 0 -7.004577 0.347239 2.516348 5 8 0 -1.711482 -4.045664 -0.521773 6 8 0 0.657229 -3.673380 -1.270711 7 8 0 -3.264707 -2.198763 0.022119 8 8 0 -5.863990 1.265958 1.871171 9 8 0 -1.165297 -3.110417 -2.862775 10 8 0 -4.028473 -4.540919 0.392649 11 8 0 -7.330372 1.133683 3.877683 12 8 0 -8.266668 0.695282 1.575837 13 8 0 1.398582 0.224921 -0.000613 14 8 0 -5.331566 3.354645 0.299621 15 8 0 -2.995429 0.613062 0.301340 16 8 0 -0.681115 -5.647359 -2.298518 17 8 0 -3.778579 -3.701300 -2.081527 18 8 0 -6.690633 -1.093037 2.669048 19 8 0 3.964762 0.740015 0.030293 20 8 0 8.610047 -0.325810 2.383098 21 7 0 4.381988 -0.673153 1.763092 22 7 0 8.674848 0.721905 0.359925 23 7 0 0.294926 5.729951 -2.774905 24 7 0 -2.240854 2.696904 -0.377896 25 7 0 -0.182184 3.150205 -1.199434 26 7 0 -1.935640 6.221511 -2.347282 27 7 0 -3.395680 4.747190 -1.123186 28 6 0 2.220546 -2.087730 -0.296112 29 6 0 2.201588 -0.784576 0.579436 30 6 0 11.146471 0.505204 0.343160 31 6 0 0.743722 -2.373158 -0.622409 32 6 0 9.934822 1.407128 0.611220 33 6 0 5.741166 -0.191825 1.977172 34 6 0 -4.376859 -1.301665 -0.207538 35 6 0 6.741958 -0.672602 0.901397 36 6 0 3.001246 -1.876064 -1.604596 37 6 0 2.810877 -3.257457 0.509816 38 6 0 -3.242625 2.001710 0.424661 39 6 0 -4.192004 -0.087727 0.679439 40 6 0 -4.697528 2.172073 -0.061182 41 6 0 -5.360052 0.930145 0.560979 42 6 0 3.605118 -0.179239 0.767456 43 6 0 8.108106 -0.113097 1.286207 44 6 0 -0.886394 5.385539 -2.215052 45 6 0 -2.333971 3.928734 -1.002834 46 6 0 -1.056692 4.175725 -1.510576 47 6 0 -0.913359 2.305637 -0.511859 48 6 0 -3.102320 5.862735 -1.803088 49 1 0 13.550466 0.463466 0.431416 50 1 0 -2.023504 -3.335323 -3.266925 51 1 0 -4.294828 -5.393437 0.005809 52 1 0 -6.864111 0.727708 4.627177 53 1 0 -8.977595 0.042985 1.694098 54 1 0 2.019708 0.847705 -0.432105 55 1 0 -4.896638 4.051921 -0.253874 56 1 0 4.053669 -1.471727 2.288994 57 1 0 8.243501 0.808114 -0.549678 58 1 0 0.392921 6.653535 -3.168629 59 1 0 1.115998 5.175050 -2.588075 60 1 0 1.764927 -1.040263 1.554099 61 1 0 11.117705 -0.341564 1.032338 62 1 0 11.122480 0.136287 -0.686589 63 1 0 0.129101 -2.407628 0.283429 64 1 0 0.347025 -1.610926 -1.292628 65 1 0 9.970755 2.298831 -0.022692 66 1 0 9.941152 1.728260 1.656650 67 1 0 6.071429 -0.517174 2.965397 68 1 0 5.721688 0.901421 1.955642 69 1 0 -4.396198 -1.022108 -1.265376 70 1 0 -5.314749 -1.795821 0.069101 71 1 0 6.792862 -1.766019 0.903483 72 1 0 6.394137 -0.334665 -0.078365 73 1 0 2.283379 -3.394067 1.464094 74 1 0 2.645001 -0.984865 -2.131746 75 1 0 2.871126 -2.738015 -2.265936 76 1 0 4.072730 -1.750133 -1.417534 77 1 0 2.718800 -4.190612 -0.051786 78 1 0 3.873056 -3.096463 0.718993 79 1 0 -3.161744 2.328474 1.471952 80 1 0 -4.114460 -0.417831 1.721725 81 1 0 -4.686469 2.011603 -1.153156 82 1 0 -6.187677 0.567098 -0.053958 83 1 0 -0.548992 1.370891 -0.103408 84 1 0 -3.922139 6.565103 -1.934226 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0597856 0.0210190 0.0175492 808 basis functions, 1584 primitive gaussians, 808 cartesian basis functions 200 alpha electrons 200 beta electrons nuclear repulsion energy 7446.1387299845 Hartrees. NAtoms= 84 NActive= 84 NUniq= 84 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) (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) (A) (A) (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= 9.98D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -3831.28291779 A.U. after 13 cycles Convg = 0.6869D-08 -V/T = 2.0071 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.007239217 RMS 0.000964676 Step number 33 out of a maximum of 457 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 8.04D-01 RLast= 1.00D+00 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00088 0.00162 0.00232 0.00251 0.00256 Eigenvalues --- 0.00286 0.00329 0.00349 0.00481 0.00627 Eigenvalues --- 0.00728 0.01092 0.01143 0.01414 0.01637 Eigenvalues --- 0.01749 0.01871 0.01908 0.02098 0.02119 Eigenvalues --- 0.02191 0.02222 0.02252 0.02310 0.02328 Eigenvalues --- 0.02370 0.02392 0.02402 0.02474 0.02554 Eigenvalues --- 0.02661 0.02777 0.02846 0.02899 0.02937 Eigenvalues --- 0.03042 0.03136 0.03149 0.03262 0.03538 Eigenvalues --- 0.03968 0.04401 0.04434 0.04488 0.04609 Eigenvalues --- 0.04855 0.04935 0.04998 0.05070 0.05079 Eigenvalues --- 0.05152 0.05285 0.05329 0.05377 0.05407 Eigenvalues --- 0.05438 0.05440 0.05476 0.05486 0.05504 Eigenvalues --- 0.05519 0.05550 0.05572 0.05600 0.05618 Eigenvalues --- 0.05683 0.05731 0.05754 0.05780 0.05819 Eigenvalues --- 0.05853 0.06095 0.06356 0.06523 0.06563 Eigenvalues --- 0.06913 0.07266 0.07697 0.08726 0.08904 Eigenvalues --- 0.09039 0.09759 0.09905 0.10274 0.10812 Eigenvalues --- 0.10899 0.11629 0.11889 0.12350 0.12936 Eigenvalues --- 0.13253 0.13525 0.13641 0.13709 0.13971 Eigenvalues --- 0.14090 0.14171 0.14197 0.14286 0.14977 Eigenvalues --- 0.15231 0.15436 0.15724 0.15795 0.15922 Eigenvalues --- 0.15947 0.15989 0.15995 0.16000 0.16001 Eigenvalues --- 0.16002 0.16006 0.16021 0.16025 0.16040 Eigenvalues --- 0.16066 0.16078 0.16170 0.16267 0.16361 Eigenvalues --- 0.16522 0.16926 0.17421 0.17673 0.18045 Eigenvalues --- 0.18447 0.19233 0.19732 0.20459 0.20650 Eigenvalues --- 0.21536 0.21603 0.21632 0.21792 0.21813 Eigenvalues --- 0.21976 0.21987 0.22059 0.22127 0.22147 Eigenvalues --- 0.22338 0.23000 0.23049 0.23792 0.23875 Eigenvalues --- 0.24205 0.24600 0.24769 0.24889 0.24993 Eigenvalues --- 0.25004 0.25023 0.25105 0.25432 0.25540 Eigenvalues --- 0.25789 0.25987 0.26139 0.26428 0.26590 Eigenvalues --- 0.26867 0.27138 0.27260 0.27672 0.28041 Eigenvalues --- 0.28922 0.29416 0.30914 0.33578 0.33863 Eigenvalues --- 0.33958 0.34085 0.34146 0.34152 0.34209 Eigenvalues --- 0.34226 0.34293 0.34298 0.34330 0.34345 Eigenvalues --- 0.34433 0.34476 0.34490 0.34543 0.34570 Eigenvalues --- 0.34579 0.34675 0.34679 0.34852 0.35100 Eigenvalues --- 0.35275 0.36169 0.36770 0.38122 0.38668 Eigenvalues --- 0.39230 0.40117 0.40449 0.41190 0.42550 Eigenvalues --- 0.43242 0.44086 0.44341 0.45627 0.47555 Eigenvalues --- 0.48084 0.49460 0.50145 0.50403 0.50925 Eigenvalues --- 0.51489 0.51704 0.52680 0.52919 0.53400 Eigenvalues --- 0.55346 0.55593 0.56801 0.58985 0.61094 Eigenvalues --- 0.61192 0.61874 0.64080 0.64577 0.65155 Eigenvalues --- 0.69539 0.70351 0.71774 0.76645 0.76962 Eigenvalues --- 0.77120 0.78838 0.89368 0.93240 0.93352 Eigenvalues --- 0.93956 0.94451 0.97561 0.98814 0.98926 Eigenvalues --- 0.99637 1.00349 1.01102 1.01808 1.02674 Eigenvalues --- 1.801631000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.30500 -0.30500 Cosine: 0.990 > 0.970 Length: 1.016 GDIIS step was calculated using 2 of the last 32 vectors. Iteration 1 RMS(Cart)= 0.12502507 RMS(Int)= 0.00495672 Iteration 2 RMS(Cart)= 0.02275982 RMS(Int)= 0.00010999 Iteration 3 RMS(Cart)= 0.00024171 RMS(Int)= 0.00007764 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00007764 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.48991 0.00012 0.00006 0.00067 0.00073 3.49064 R2 2.55050 -0.00003 -0.00003 -0.00031 -0.00034 2.55016 R3 3.13517 0.00450 0.00369 0.01045 0.01414 3.14931 R4 2.99158 0.00267 -0.00303 -0.00716 -0.01019 2.98138 R5 3.04720 -0.00295 -0.00202 -0.00966 -0.01168 3.03552 R6 2.77784 -0.00039 0.00015 0.00048 0.00063 2.77847 R7 3.07181 -0.00287 -0.00011 -0.00193 -0.00205 3.06976 R8 3.01511 -0.00064 -0.00103 -0.00370 -0.00473 3.01038 R9 3.03738 -0.00039 -0.00156 -0.00549 -0.00705 3.03033 R10 2.79929 0.00271 0.00146 0.00608 0.00753 2.80683 R11 3.02429 0.00161 -0.00092 -0.00065 -0.00158 3.02271 R12 3.03410 0.00201 -0.00121 -0.00244 -0.00364 3.03045 R13 3.04625 0.00008 -0.00069 -0.00372 -0.00441 3.04184 R14 2.80054 0.00015 0.00007 0.00031 0.00038 2.80092 R15 2.75041 0.00005 -0.00050 -0.00388 -0.00438 2.74603 R16 2.73483 0.00020 -0.00021 -0.00094 -0.00115 2.73368 R17 2.72758 -0.00159 -0.00092 -0.00527 -0.00619 2.72139 R18 1.84230 0.00329 0.00089 0.00669 0.00759 1.84989 R19 1.83933 -0.00024 0.00033 0.00114 0.00147 1.84080 R20 1.83601 -0.00001 0.00011 0.00066 0.00076 1.83677 R21 1.83692 -0.00023 0.00014 0.00056 0.00070 1.83762 R22 2.67272 -0.00059 0.00130 0.00601 0.00731 2.68003 R23 1.85139 0.00001 0.00007 0.00047 0.00054 1.85193 R24 2.62574 -0.00002 0.00055 0.00095 0.00150 2.62724 R25 1.87237 -0.00218 0.00119 0.00043 0.00162 1.87399 R26 2.67559 -0.00074 -0.00039 -0.00044 -0.00076 2.67483 R27 2.71612 -0.00021 -0.00050 -0.00101 -0.00154 2.71458 R28 2.32811 0.00055 -0.00005 0.00063 0.00059 2.32869 R29 2.31471 0.00158 0.00024 0.00181 0.00205 2.31677 R30 2.75464 0.00186 0.00068 0.00634 0.00702 2.76166 R31 2.56249 -0.00083 0.00025 0.00025 0.00051 2.56300 R32 1.91048 -0.00095 0.00016 -0.00008 0.00008 1.91056 R33 2.75162 0.00027 0.00036 0.00279 0.00315 2.75477 R34 2.58859 -0.00243 -0.00028 -0.00332 -0.00361 2.58499 R35 1.90934 -0.00067 -0.00035 -0.00093 -0.00128 1.90807 R36 2.55468 0.00024 0.00026 0.00086 0.00112 2.55580 R37 1.90631 0.00007 0.00016 0.00064 0.00080 1.90711 R38 1.90570 0.00018 0.00014 0.00062 0.00076 1.90646 R39 2.75857 -0.00184 0.00089 0.00074 0.00163 2.76020 R40 2.61618 -0.00181 0.00009 -0.00092 -0.00075 2.61543 R41 2.62752 -0.00118 -0.00005 -0.00163 -0.00161 2.62591 R42 2.61388 -0.00051 0.00032 0.00075 0.00098 2.61486 R43 2.47884 -0.00052 0.00027 0.00022 0.00046 2.47929 R44 2.54746 -0.00004 -0.00002 -0.00010 -0.00013 2.54732 R45 2.52546 0.00049 -0.00017 -0.00011 -0.00030 2.52516 R46 2.54348 -0.00018 -0.00009 -0.00070 -0.00077 2.54270 R47 2.53023 0.00012 -0.00000 0.00028 0.00027 2.53050 R48 2.96702 0.00050 -0.00002 -0.00258 -0.00260 2.96443 R49 2.90855 0.00072 -0.00013 -0.00054 -0.00067 2.90788 R50 2.90700 0.00028 -0.00020 -0.00032 -0.00051 2.90649 R51 2.90691 0.00110 -0.00002 0.00098 0.00095 2.90786 R52 2.91023 0.00106 -0.00042 0.00121 0.00079 2.91102 R53 2.07527 0.00039 -0.00053 -0.00046 -0.00099 2.07428 R54 2.89900 0.00008 -0.00007 -0.00032 -0.00039 2.89861 R55 2.06388 0.00002 -0.00007 -0.00009 -0.00016 2.06372 R56 2.06755 0.00007 -0.00009 -0.00016 -0.00025 2.06730 R57 2.06965 -0.00015 -0.00000 -0.00002 -0.00002 2.06963 R58 2.05933 0.00031 -0.00031 -0.00032 -0.00063 2.05871 R59 2.06860 0.00014 -0.00010 0.00001 -0.00009 2.06851 R60 2.06672 -0.00018 0.00013 -0.00020 -0.00006 2.06665 R61 2.92146 -0.00074 0.00045 -0.00230 -0.00185 2.91961 R62 2.06276 -0.00039 -0.00101 -0.00297 -0.00398 2.05878 R63 2.06666 0.00027 0.00068 0.00189 0.00257 2.06923 R64 2.86251 0.00048 -0.00044 -0.00018 -0.00062 2.86189 R65 2.06798 -0.00011 0.00018 0.00048 0.00067 2.06864 R66 2.07040 -0.00027 0.00028 0.00088 0.00116 2.07156 R67 2.88298 0.00128 -0.00033 0.00455 0.00423 2.88721 R68 2.06850 0.00089 0.00068 0.00369 0.00436 2.07286 R69 2.06587 0.00011 -0.00106 -0.00174 -0.00279 2.06308 R70 2.06926 -0.00011 0.00008 -0.00001 0.00007 2.06933 R71 2.06773 -0.00007 0.00006 -0.00003 0.00003 2.06776 R72 2.06917 -0.00008 -0.00002 -0.00008 -0.00010 2.06907 R73 2.07660 -0.00018 -0.00003 -0.00037 -0.00040 2.07620 R74 2.06547 -0.00027 0.00004 -0.00011 -0.00007 2.06540 R75 2.06828 0.00020 -0.00003 0.00039 0.00036 2.06864 R76 2.91644 -0.00020 -0.00034 -0.00089 -0.00117 2.91527 R77 2.07881 0.00015 -0.00021 -0.00069 -0.00090 2.07791 R78 2.93634 0.00030 0.00046 0.00169 0.00207 2.93841 R79 2.07125 -0.00034 0.00037 0.00039 0.00076 2.07201 R80 2.90822 0.00049 -0.00112 -0.00655 -0.00769 2.90053 R81 2.08580 -0.00022 0.00024 0.00020 0.00044 2.08623 R82 2.06570 0.00018 -0.00021 -0.00020 -0.00040 2.06529 R83 2.66507 0.00005 0.00002 0.00012 0.00014 2.66522 R84 2.63903 0.00064 -0.00025 -0.00006 -0.00030 2.63873 R85 2.04697 -0.00118 0.00068 0.00170 0.00238 2.04935 R86 2.05505 0.00002 -0.00002 0.00015 0.00013 2.05517 A1 1.68267 0.00018 -0.00016 -0.00017 -0.00033 1.68233 A2 1.77237 0.00190 0.00258 0.00436 0.00694 1.77931 A3 1.81634 -0.00100 0.00071 -0.00519 -0.00445 1.81189 A4 1.96440 -0.00047 -0.00588 -0.01048 -0.01634 1.94806 A5 1.78132 0.00142 -0.00478 0.00188 -0.00290 1.77842 A6 2.03344 -0.00247 0.00225 -0.00687 -0.00465 2.02879 A7 2.06003 0.00096 0.00487 0.01576 0.02064 2.08068 A8 1.75132 -0.00039 -0.00061 -0.00127 -0.00190 1.74941 A9 1.80725 0.00148 0.00400 0.00948 0.01348 1.82072 A10 1.99624 0.00012 -0.00330 -0.00235 -0.00566 1.99059 A11 1.78238 0.00003 0.00019 0.00101 0.00119 1.78358 A12 2.05657 0.00057 -0.00007 -0.00069 -0.00078 2.05579 A13 2.03013 -0.00156 0.00040 -0.00443 -0.00402 2.02611 A14 1.77751 0.00048 0.00007 0.00143 0.00149 1.77900 A15 1.77097 -0.00004 -0.00009 0.00106 0.00096 1.77194 A16 2.03585 -0.00048 -0.00096 -0.00661 -0.00756 2.02828 A17 1.80294 -0.00004 0.00061 0.00018 0.00078 1.80372 A18 2.01713 0.00019 -0.00055 0.00124 0.00068 2.01781 A19 2.02173 -0.00004 0.00102 0.00308 0.00409 2.02582 A20 2.13253 0.00579 -0.00708 0.02195 0.01487 2.14740 A21 2.13637 0.00008 0.00228 0.00363 0.00591 2.14228 A22 2.07105 0.00261 0.00284 0.01711 0.01994 2.09099 A23 2.07283 -0.00151 0.00129 0.00044 0.00172 2.07456 A24 1.93204 -0.00121 0.00263 0.00087 0.00350 1.93554 A25 1.93829 0.00052 0.00197 0.00674 0.00872 1.94701 A26 1.93053 -0.00012 -0.00015 -0.00031 -0.00046 1.93006 A27 1.93558 0.00000 0.00093 0.00250 0.00344 1.93901 A28 1.84876 -0.00154 0.00078 -0.00298 -0.00220 1.84656 A29 1.82718 0.00278 -0.00137 -0.00439 -0.00576 1.82142 A30 1.88593 0.00021 0.00040 0.00254 0.00269 1.88862 A31 2.11970 0.00242 -0.00117 0.00818 0.00696 2.12666 A32 2.07971 -0.00113 -0.00001 -0.00375 -0.00380 2.07592 A33 2.07556 -0.00118 0.00028 -0.00423 -0.00398 2.07158 A34 2.12723 0.00041 -0.00057 -0.00042 -0.00117 2.12606 A35 2.07674 -0.00034 0.00065 -0.00036 0.00011 2.07684 A36 2.07618 -0.00008 0.00081 0.00224 0.00287 2.07904 A37 2.07119 0.00005 -0.00122 -0.00213 -0.00367 2.06752 A38 2.08813 0.00003 -0.00104 -0.00147 -0.00282 2.08531 A39 2.09093 -0.00009 -0.00106 -0.00170 -0.00309 2.08784 A40 2.24690 -0.00012 0.00079 0.00594 0.00618 2.25308 A41 2.18236 -0.00037 -0.00010 -0.00069 -0.00138 2.18098 A42 1.84534 0.00057 -0.00004 0.00084 0.00060 1.84594 A43 1.81610 -0.00023 -0.00014 -0.00077 -0.00092 1.81518 A44 2.06356 0.00015 0.00017 0.00062 0.00077 2.06433 A45 1.95974 -0.00053 0.00005 -0.00110 -0.00101 1.95873 A46 1.83439 -0.00057 0.00026 -0.00131 -0.00105 1.83335 A47 1.94578 -0.00002 0.00119 0.00483 0.00602 1.95180 A48 1.92156 0.00098 -0.00168 0.00003 -0.00166 1.91989 A49 1.90937 0.00032 -0.00093 -0.00194 -0.00286 1.90651 A50 1.91588 -0.00016 0.00032 -0.00293 -0.00261 1.91328 A51 1.93426 -0.00056 0.00080 0.00105 0.00184 1.93610 A52 1.95042 -0.00181 0.00045 -0.00233 -0.00190 1.94851 A53 1.86184 -0.00059 -0.00005 0.00313 0.00308 1.86492 A54 1.88012 0.00071 -0.00068 -0.00135 -0.00204 1.87808 A55 1.96419 0.00358 -0.00148 0.00723 0.00576 1.96994 A56 1.88229 -0.00044 -0.00017 -0.00354 -0.00372 1.87857 A57 1.92361 -0.00157 0.00201 -0.00350 -0.00148 1.92213 A58 1.89817 0.00025 -0.00016 -0.00050 -0.00065 1.89751 A59 1.91834 -0.00020 0.00033 0.00003 0.00035 1.91870 A60 1.91316 -0.00011 -0.00006 -0.00113 -0.00120 1.91197 A61 1.90156 0.00010 -0.00029 0.00116 0.00087 1.90243 A62 1.92344 0.00000 -0.00009 -0.00022 -0.00031 1.92313 A63 1.90912 -0.00004 0.00027 0.00067 0.00093 1.91005 A64 1.89349 0.00044 0.00003 0.00115 0.00118 1.89467 A65 1.88278 0.00079 -0.00072 -0.00015 -0.00087 1.88191 A66 1.90633 -0.00108 0.00063 0.00017 0.00080 1.90713 A67 1.94869 -0.00075 0.00143 0.00161 0.00304 1.95173 A68 1.92832 0.00053 -0.00080 -0.00190 -0.00269 1.92563 A69 1.90329 0.00005 -0.00057 -0.00085 -0.00142 1.90187 A70 1.95693 0.00065 -0.00035 0.00208 0.00173 1.95866 A71 1.88789 -0.00027 -0.00012 -0.00254 -0.00265 1.88523 A72 1.88405 -0.00023 0.00008 -0.00156 -0.00147 1.88258 A73 1.93030 -0.00017 0.00012 -0.00062 -0.00050 1.92979 A74 1.91250 -0.00011 0.00005 0.00154 0.00160 1.91409 A75 1.89039 0.00011 0.00022 0.00101 0.00123 1.89162 A76 1.98092 0.00017 0.00077 0.00201 0.00276 1.98368 A77 1.89299 0.00061 -0.00056 -0.00044 -0.00100 1.89199 A78 1.88660 -0.00120 0.00248 -0.00084 0.00160 1.88820 A79 1.91923 -0.00127 -0.00083 -0.00792 -0.00875 1.91048 A80 1.88463 0.00222 -0.00322 0.01058 0.00734 1.89197 A81 1.89775 -0.00056 0.00150 -0.00351 -0.00199 1.89576 A82 1.88606 -0.00173 -0.00142 -0.00535 -0.00677 1.87929 A83 1.90216 -0.00006 -0.00000 -0.00118 -0.00118 1.90098 A84 1.91580 0.00090 0.00055 0.00080 0.00136 1.91716 A85 1.94277 0.00043 0.00040 0.00200 0.00239 1.94516 A86 1.89449 0.00064 0.00044 0.00317 0.00361 1.89810 A87 1.92215 -0.00019 0.00002 0.00047 0.00047 1.92263 A88 1.86515 0.00724 -0.00703 0.02571 0.01864 1.88379 A89 1.91711 -0.00193 -0.00223 -0.00507 -0.00729 1.90982 A90 1.89816 -0.00096 0.00081 0.00357 0.00437 1.90253 A91 1.90098 -0.00217 0.00281 -0.00538 -0.00262 1.89837 A92 1.97969 -0.00296 0.00542 -0.00867 -0.00339 1.97630 A93 1.90212 0.00082 -0.00000 -0.00966 -0.00972 1.89240 A94 1.93517 0.00008 -0.00004 0.00140 0.00136 1.93653 A95 1.92342 -0.00031 0.00000 -0.00119 -0.00119 1.92223 A96 1.94672 0.00022 0.00039 0.00057 0.00096 1.94768 A97 1.88754 0.00009 0.00004 0.00103 0.00107 1.88861 A98 1.88284 -0.00000 -0.00038 -0.00132 -0.00170 1.88114 A99 1.88623 -0.00008 -0.00002 -0.00052 -0.00055 1.88568 A100 1.94474 0.00020 -0.00046 -0.00119 -0.00165 1.94309 A101 1.92589 -0.00003 0.00065 -0.00087 -0.00022 1.92567 A102 1.93983 0.00061 -0.00032 0.00306 0.00274 1.94257 A103 1.87509 -0.00012 0.00047 0.00149 0.00197 1.87706 A104 1.89460 -0.00022 -0.00057 -0.00231 -0.00288 1.89172 A105 1.88130 -0.00049 0.00027 -0.00024 0.00003 1.88133 A106 1.87484 -0.00126 0.00024 0.00168 0.00194 1.87678 A107 1.81877 0.00030 0.00080 -0.00095 -0.00022 1.81854 A108 1.94058 0.00029 -0.00039 -0.00085 -0.00122 1.93937 A109 2.00567 0.00070 -0.00029 0.00117 0.00094 2.00661 A110 1.90868 0.00050 -0.00044 -0.00251 -0.00297 1.90571 A111 1.91370 -0.00055 0.00013 0.00152 0.00162 1.91532 A112 1.91590 -0.00054 -0.00068 -0.00136 -0.00196 1.91394 A113 1.86123 -0.00012 0.00039 0.00025 0.00041 1.86164 A114 1.91569 -0.00014 0.00066 0.00028 0.00100 1.91669 A115 1.96990 0.00088 0.00171 0.00484 0.00665 1.97656 A116 1.90085 -0.00037 -0.00052 -0.00266 -0.00322 1.89763 A117 1.89966 0.00028 -0.00156 -0.00133 -0.00285 1.89681 A118 2.02904 0.00025 -0.00073 0.00239 0.00174 2.03078 A119 1.96644 -0.00016 0.00072 0.00048 0.00126 1.96770 A120 1.96622 0.00047 -0.00060 -0.00215 -0.00278 1.96344 A121 1.76144 -0.00018 -0.00002 -0.00234 -0.00253 1.75891 A122 1.86080 -0.00054 0.00109 0.00283 0.00394 1.86473 A123 1.86183 0.00007 -0.00037 -0.00135 -0.00169 1.86015 A124 1.92374 0.00019 -0.00309 -0.00509 -0.00810 1.91563 A125 1.90659 -0.00020 0.00109 0.00127 0.00239 1.90898 A126 1.90030 0.00012 0.00110 0.00632 0.00732 1.90762 A127 1.80888 -0.00010 -0.00036 -0.00337 -0.00401 1.80487 A128 1.97628 0.00025 -0.00076 -0.00097 -0.00163 1.97465 A129 1.94608 -0.00029 0.00199 0.00134 0.00339 1.94947 A130 2.14584 -0.00063 -0.00071 -0.00078 -0.00150 2.14434 A131 2.07863 -0.00050 0.00022 -0.00132 -0.00111 2.07752 A132 2.05850 0.00112 0.00049 0.00196 0.00244 2.06094 A133 2.14344 -0.00190 -0.00010 -0.00504 -0.00567 2.13778 A134 2.12838 -0.00138 -0.00396 -0.00898 -0.01347 2.11491 A135 2.00808 0.00342 0.00428 0.01834 0.02210 2.03018 A136 2.07320 0.00003 0.00001 0.00008 0.00008 2.07328 A137 2.13050 0.00013 0.00001 0.00018 0.00019 2.13069 A138 2.07943 -0.00016 -0.00003 -0.00027 -0.00028 2.07915 A139 2.25814 -0.00029 -0.00025 -0.00138 -0.00178 2.25636 A140 1.83379 -0.00024 0.00011 -0.00036 -0.00014 1.83365 A141 2.19126 0.00053 0.00015 0.00174 0.00183 2.19309 A142 2.30774 0.00041 0.00010 0.00069 0.00074 2.30848 A143 1.94480 -0.00022 0.00001 0.00016 0.00013 1.94493 A144 2.03061 -0.00019 -0.00012 -0.00093 -0.00104 2.02957 A145 1.98395 0.00016 -0.00000 0.00040 0.00052 1.98447 A146 2.12663 -0.00123 0.00128 0.00052 0.00172 2.12835 A147 2.17215 0.00109 -0.00137 -0.00091 -0.00236 2.16979 A148 2.24173 0.00020 -0.00021 -0.00007 -0.00029 2.24144 A149 2.02153 -0.00021 0.00029 0.00017 0.00044 2.02197 A150 2.01991 0.00001 -0.00008 -0.00015 -0.00025 2.01966 D1 3.05786 -0.00000 0.00226 0.01359 0.01585 3.07371 D2 0.97749 -0.00016 0.00251 0.01246 0.01497 0.99246 D3 -1.12137 0.00009 0.00202 0.01233 0.01435 -1.10703 D4 2.49564 0.00128 -0.00829 -0.00531 -0.01361 2.48202 D5 0.65031 -0.00056 -0.00421 -0.00724 -0.01143 0.63888 D6 -1.60033 -0.00074 -0.00705 -0.01650 -0.02356 -1.62389 D7 -0.86836 -0.00105 0.01216 0.02538 0.03756 -0.83080 D8 1.00438 -0.00117 0.01234 0.02166 0.03400 1.03838 D9 -3.00882 -0.00045 0.01638 0.03920 0.05556 -2.95327 D10 -1.27519 0.00288 0.08140 0.14780 0.22922 -1.04597 D11 -3.11380 0.00068 0.07994 0.14404 0.22400 -2.88980 D12 0.91598 0.00208 0.07756 0.14044 0.21794 1.13393 D13 -2.02588 -0.00101 -0.02322 -0.03600 -0.05923 -2.08511 D14 2.41979 -0.00130 -0.02425 -0.03911 -0.06337 2.35642 D15 0.19312 -0.00050 -0.02566 -0.03909 -0.06472 0.12840 D16 2.85745 -0.00078 0.01911 0.03926 0.05837 2.91581 D17 -1.56827 0.00068 0.02320 0.04915 0.07235 -1.49593 D18 0.67918 -0.00097 0.02384 0.04364 0.06747 0.74666 D19 -1.56410 -0.00005 0.00694 0.00844 0.01539 -1.54871 D20 2.90525 -0.00006 0.00642 0.00682 0.01323 2.91848 D21 0.64125 0.00024 0.00608 0.00995 0.01604 0.65728 D22 -3.06905 -0.00078 0.00898 -0.01147 -0.00248 -3.07153 D23 -1.21196 -0.00070 0.00962 -0.01059 -0.00097 -1.21293 D24 1.00149 -0.00109 0.01026 -0.00998 0.00028 1.00177 D25 -1.72046 -0.00011 -0.00943 -0.01709 -0.02651 -1.74697 D26 2.73063 -0.00020 -0.00951 -0.01870 -0.02821 2.70241 D27 0.50430 -0.00024 -0.01095 -0.02364 -0.03459 0.46971 D28 2.88073 -0.00066 0.00769 0.00016 0.00785 2.88858 D29 -1.56536 -0.00017 0.00790 0.00205 0.00994 -1.55542 D30 0.65807 0.00002 0.00834 0.00585 0.01420 0.67227 D31 -3.07716 0.00018 0.00950 0.04067 0.05016 -3.02699 D32 1.09234 0.00036 0.00818 0.03815 0.04633 1.13866 D33 -0.97420 0.00045 0.00892 0.03916 0.04808 -0.92612 D34 3.04745 0.00034 -0.01447 0.00684 -0.00764 3.03981 D35 -1.12217 -0.00021 -0.01484 0.00536 -0.00947 -1.13165 D36 0.98428 0.00007 -0.01448 0.00569 -0.00879 0.97549 D37 -1.52535 -0.00016 -0.01669 -0.07075 -0.08756 -1.61291 D38 2.78123 -0.00003 -0.01520 -0.06469 -0.07974 2.70149 D39 0.65226 0.00037 -0.01898 -0.07106 -0.09007 0.56219 D40 -1.76535 -0.00177 0.00493 -0.01916 -0.01423 -1.77957 D41 0.38821 0.00115 0.00334 -0.00950 -0.00616 0.38205 D42 2.45331 -0.00063 0.00531 -0.01264 -0.00733 2.44598 D43 1.25133 -0.00110 -0.00028 0.00352 0.00330 1.25463 D44 -3.01102 -0.00128 -0.00028 0.00248 0.00214 -3.00889 D45 -0.90352 -0.00096 -0.00067 -0.00052 -0.00118 -0.90470 D46 -2.80201 -0.00038 0.00323 0.01083 0.01411 -2.78790 D47 -0.66680 -0.00003 0.00343 0.01252 0.01605 -0.65075 D48 1.39342 -0.00037 0.00385 0.01335 0.01723 1.41065 D49 2.48898 0.00064 -0.00307 -0.02521 -0.02828 2.46070 D50 0.34961 -0.00004 -0.00499 -0.03043 -0.03546 0.31414 D51 -1.70545 -0.00023 -0.00372 -0.02915 -0.03284 -1.73829 D52 -1.26597 -0.00156 0.04980 0.06306 0.11285 -1.15311 D53 2.87879 -0.00049 0.05076 0.07217 0.12293 3.00172 D54 0.82404 0.00051 0.04793 0.07703 0.12496 0.94901 D55 1.73674 -0.00080 0.04143 0.06439 0.10582 1.84256 D56 -0.40169 0.00027 0.04238 0.07351 0.11589 -0.28579 D57 -2.45643 0.00126 0.03956 0.07837 0.11793 -2.33850 D58 -0.06325 0.00012 -0.00621 -0.01217 -0.01838 -0.08163 D59 3.10060 0.00055 -0.00608 -0.00473 -0.01081 3.08979 D60 -3.06628 -0.00063 0.00216 -0.01353 -0.01137 -3.07765 D61 0.09758 -0.00020 0.00229 -0.00610 -0.00381 0.09377 D62 1.42747 0.00006 0.00093 0.01726 0.01818 1.44565 D63 -2.72265 0.00008 0.00077 0.01608 0.01684 -2.70581 D64 -0.68074 -0.00005 0.00102 0.01510 0.01611 -0.66464 D65 -1.62948 0.00014 -0.00947 -0.00311 -0.01257 -1.64205 D66 0.50359 0.00016 -0.00962 -0.00430 -0.01391 0.48967 D67 2.54549 0.00003 -0.00937 -0.00528 -0.01465 2.53085 D68 0.01467 -0.00026 -0.00695 -0.02308 -0.03014 -0.01547 D69 3.07075 0.00152 -0.00446 0.03283 0.02845 3.09921 D70 3.07165 -0.00035 0.00343 -0.00283 0.00052 3.07217 D71 -0.15546 0.00142 0.00592 0.05308 0.05912 -0.09634 D72 0.13988 0.00011 0.00746 0.00966 0.01708 0.15696 D73 -3.01288 0.00000 0.00689 0.00941 0.01625 -2.99663 D74 3.00814 0.00004 -0.00762 -0.01210 -0.01968 2.98847 D75 -0.14462 -0.00007 -0.00820 -0.01235 -0.02050 -0.16512 D76 2.65473 -0.00077 0.00597 -0.04506 -0.03914 2.61560 D77 0.64012 -0.00071 0.00499 -0.04566 -0.04068 0.59944 D78 -1.52045 -0.00089 0.00539 -0.04653 -0.04116 -1.56160 D79 -0.64774 -0.00004 0.01171 0.01187 0.02358 -0.62416 D80 -2.66236 0.00002 0.01073 0.01127 0.02204 -2.64032 D81 1.46026 -0.00015 0.01113 0.01040 0.02156 1.48182 D82 -0.10453 -0.00024 0.00754 0.05537 0.06300 -0.04153 D83 3.03721 -0.00019 0.00594 0.04295 0.04903 3.08624 D84 -3.10944 -0.00080 0.00269 0.00723 0.00988 -3.09956 D85 0.03231 -0.00075 0.00109 -0.00519 -0.00410 0.02821 D86 -3.05126 0.00050 -0.00655 -0.03956 -0.04594 -3.09720 D87 0.12131 -0.00033 -0.00241 -0.03980 -0.04207 0.07924 D88 -0.03985 0.00105 -0.00183 0.00696 0.00511 -0.03473 D89 3.13272 0.00023 0.00231 0.00672 0.00899 -3.14148 D90 3.12557 0.00038 -0.00359 -0.00868 -0.01229 3.11327 D91 -0.00610 0.00035 -0.00094 0.00184 0.00088 -0.00522 D92 0.02835 -0.00088 0.00170 -0.00543 -0.00370 0.02465 D93 3.13804 -0.00007 -0.00253 -0.00515 -0.00760 3.13044 D94 3.12797 -0.00028 -0.00030 0.00355 0.00325 3.13122 D95 -0.00279 -0.00018 0.00026 0.00380 0.00406 0.00127 D96 -0.00573 0.00039 -0.00010 -0.00390 -0.00400 -0.00973 D97 -3.14035 -0.00021 0.00064 0.00550 0.00614 -3.13421 D98 -3.13982 -0.00006 -0.00227 -0.01368 -0.01592 3.12745 D99 0.00160 -0.00013 -0.00037 0.00106 0.00068 0.00228 D100 0.00628 -0.00024 0.00014 0.00139 0.00154 0.00781 D101 3.14090 0.00036 -0.00060 -0.00800 -0.00859 3.13230 D102 -0.84392 -0.00004 0.01202 0.01305 0.02506 -0.81886 D103 -2.93841 -0.00050 0.01280 0.00560 0.01840 -2.92001 D104 1.21932 -0.00050 0.01133 0.00783 0.01917 1.23849 D105 1.22291 0.00000 0.01168 0.01247 0.02415 1.24706 D106 -0.87158 -0.00046 0.01246 0.00502 0.01749 -0.85409 D107 -2.99703 -0.00046 0.01100 0.00725 0.01826 -2.97878 D108 -2.90610 -0.00003 0.01234 0.01721 0.02954 -2.87655 D109 1.28260 -0.00049 0.01312 0.00976 0.02288 1.30548 D110 -0.84286 -0.00049 0.01166 0.01199 0.02365 -0.81921 D111 -3.00038 -0.00122 0.00568 0.00006 0.00574 -2.99464 D112 -0.92784 -0.00041 0.00568 0.00157 0.00726 -0.92059 D113 1.19354 -0.00048 0.00537 0.00027 0.00564 1.19919 D114 1.19161 -0.00104 0.00461 -0.00390 0.00071 1.19232 D115 -3.01904 -0.00024 0.00461 -0.00239 0.00223 -3.01681 D116 -0.89765 -0.00031 0.00430 -0.00369 0.00061 -0.89704 D117 -0.93438 -0.00046 0.00401 -0.00210 0.00191 -0.93247 D118 1.13816 0.00035 0.00401 -0.00058 0.00343 1.14159 D119 -3.02364 0.00028 0.00370 -0.00188 0.00182 -3.02182 D120 -0.89844 0.00042 0.00515 0.01415 0.01932 -0.87913 D121 -2.98774 0.00045 0.00513 0.01274 0.01788 -2.96986 D122 1.20032 0.00061 0.00490 0.01382 0.01873 1.21905 D123 1.12291 -0.00009 0.00560 0.01419 0.01979 1.14270 D124 -0.96638 -0.00005 0.00558 0.01277 0.01835 -0.94803 D125 -3.06151 0.00011 0.00535 0.01385 0.01920 -3.04231 D126 -3.04538 -0.00043 0.00591 0.00993 0.01583 -3.02955 D127 1.14851 -0.00040 0.00588 0.00852 0.01440 1.16291 D128 -0.94662 -0.00024 0.00565 0.00960 0.01525 -0.93137 D129 0.94454 -0.00009 0.00408 0.00931 0.01339 0.95793 D130 3.02604 -0.00014 0.00480 0.00984 0.01465 3.04069 D131 -1.17104 -0.00038 0.00535 0.01096 0.01631 -1.15473 D132 -1.06672 0.00012 0.00454 0.01255 0.01708 -1.04964 D133 1.01478 0.00008 0.00526 0.01309 0.01834 1.03312 D134 3.10089 -0.00016 0.00581 0.01420 0.02000 3.12089 D135 3.10542 0.00018 0.00497 0.01622 0.02119 3.12661 D136 -1.09626 0.00014 0.00569 0.01676 0.02245 -1.07382 D137 0.98984 -0.00010 0.00624 0.01787 0.02411 1.01395 D138 -0.45532 0.00033 -0.00334 0.03664 0.03329 -0.42202 D139 2.66489 -0.00009 -0.00348 0.02951 0.02602 2.69091 D140 1.68966 -0.00010 -0.00374 0.04040 0.03667 1.72634 D141 -1.47331 -0.00052 -0.00388 0.03327 0.02940 -1.44391 D142 -2.49169 0.00064 -0.00354 0.03830 0.03476 -2.45693 D143 0.62852 0.00022 -0.00368 0.03117 0.02748 0.65600 D144 3.09701 -0.00003 0.00158 -0.00018 0.00140 3.09841 D145 0.98827 -0.00001 0.00188 0.00208 0.00396 0.99223 D146 -1.09449 0.00003 0.00150 0.00024 0.00174 -1.09276 D147 -1.09534 -0.00007 0.00171 0.00024 0.00196 -1.09339 D148 3.07911 -0.00005 0.00202 0.00250 0.00452 3.08362 D149 0.99634 -0.00001 0.00163 0.00066 0.00229 0.99863 D150 0.99941 -0.00006 0.00181 0.00165 0.00346 1.00287 D151 -1.10933 -0.00004 0.00211 0.00391 0.00602 -1.10331 D152 3.09109 -0.00000 0.00173 0.00207 0.00380 3.09489 D153 -3.11984 0.00007 0.01851 0.07646 0.09501 -3.02483 D154 -1.06024 0.00058 0.01655 0.08200 0.09856 -0.96167 D155 1.02008 -0.00015 0.01572 0.06942 0.08510 1.10518 D156 -0.99598 0.00004 0.01771 0.07147 0.08922 -0.90676 D157 1.06362 0.00055 0.01574 0.07702 0.09277 1.15639 D158 -3.13925 -0.00018 0.01491 0.06443 0.07931 -3.05994 D159 1.07222 -0.00005 0.01713 0.06900 0.08615 1.15837 D160 3.13182 0.00046 0.01517 0.07454 0.08970 -3.06167 D161 -1.07106 -0.00027 0.01433 0.06195 0.07624 -0.99482 D162 1.10642 -0.00127 0.00677 -0.02010 -0.01324 1.09318 D163 -3.10317 -0.00122 0.00790 -0.01760 -0.00977 -3.11295 D164 -0.99137 -0.00055 0.00669 -0.01798 -0.01130 -1.00267 D165 -0.98171 -0.00036 0.00743 -0.01644 -0.00892 -0.99063 D166 1.09188 -0.00030 0.00856 -0.01395 -0.00546 1.08643 D167 -3.07950 0.00037 0.00735 -0.01433 -0.00698 -3.08648 D168 -3.10002 -0.00081 0.00687 -0.02038 -0.01343 -3.11345 D169 -1.02643 -0.00076 0.00800 -0.01789 -0.00996 -1.03639 D170 1.08537 -0.00009 0.00679 -0.01827 -0.01149 1.07388 D171 0.97249 0.00041 -0.08925 -0.06699 -0.15628 0.81621 D172 -2.08440 -0.00132 -0.09195 -0.12256 -0.21444 -2.29884 D173 -1.09763 -0.00018 -0.08419 -0.07242 -0.15663 -1.25427 D174 2.12865 -0.00190 -0.08689 -0.12799 -0.21479 1.91387 D175 3.06406 0.00232 -0.08966 -0.05041 -0.14017 2.92389 D176 0.00717 0.00060 -0.09236 -0.10599 -0.19833 -0.19116 D177 2.83343 -0.00031 0.00019 0.01194 0.01211 2.84553 D178 0.70065 -0.00012 -0.00029 0.01171 0.01140 0.71205 D179 -1.24116 0.00005 -0.00023 0.01320 0.01297 -1.22819 D180 -1.40307 -0.00128 0.00085 0.01398 0.01482 -1.38825 D181 2.74734 -0.00110 0.00037 0.01375 0.01411 2.76145 D182 0.80553 -0.00093 0.00043 0.01524 0.01568 0.82121 D183 0.75483 -0.00055 0.00015 0.01271 0.01287 0.76769 D184 -1.37795 -0.00036 -0.00034 0.01248 0.01215 -1.36579 D185 2.96343 -0.00019 -0.00028 0.01397 0.01373 2.97716 D186 -1.93117 0.00016 0.00479 0.03902 0.04384 -1.88733 D187 0.10724 -0.00003 0.00444 0.03636 0.04082 0.14806 D188 2.21862 -0.00031 0.00621 0.03527 0.04148 2.26010 D189 2.24691 0.00038 0.00435 0.03765 0.04201 2.28892 D190 -1.99787 0.00018 0.00400 0.03499 0.03899 -1.95888 D191 0.11351 -0.00010 0.00577 0.03390 0.03964 0.15315 D192 0.13443 0.00007 0.00497 0.03879 0.04375 0.17818 D193 2.17284 -0.00012 0.00462 0.03613 0.04073 2.21357 D194 -1.99897 -0.00040 0.00639 0.03504 0.04139 -1.95758 D195 -0.59798 0.00019 -0.00503 -0.03695 -0.04199 -0.63997 D196 -2.64838 0.00011 -0.00178 -0.02990 -0.03166 -2.68005 D197 1.50318 0.00002 -0.00171 -0.02737 -0.02903 1.47415 D198 1.57794 0.00029 -0.00554 -0.03532 -0.04086 1.53707 D199 -0.47247 0.00021 -0.00230 -0.02827 -0.03054 -0.50300 D200 -2.60409 0.00012 -0.00222 -0.02574 -0.02791 -2.63199 D201 -2.76423 -0.00036 -0.00447 -0.03359 -0.03811 -2.80234 D202 1.46855 -0.00043 -0.00123 -0.02655 -0.02778 1.44077 D203 -0.66307 -0.00052 -0.00115 -0.02401 -0.02515 -0.68822 D204 0.03076 -0.00006 0.00287 0.00948 0.01235 0.04311 D205 -3.12114 -0.00003 0.00012 -0.00145 -0.00132 -3.12247 D206 -3.12204 -0.00017 0.00229 0.00923 0.01152 -3.11052 D207 0.00924 -0.00013 -0.00046 -0.00170 -0.00215 0.00709 D208 -0.01731 0.00028 -0.00012 0.00226 0.00214 -0.01517 D209 3.13248 0.00025 0.00206 0.01095 0.01301 -3.13770 D210 3.12443 0.00033 -0.00165 -0.00954 -0.01117 3.11326 D211 -0.00897 0.00030 0.00054 -0.00085 -0.00030 -0.00927 Item Value Threshold Converged? Maximum Force 0.007239 0.002500 NO RMS Force 0.000965 0.001667 YES Maximum Displacement 0.710846 0.010000 NO RMS Displacement 0.129417 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H36N7O16P3S)] Deg. of freedom 246 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 12.813816 1.255924 0.603328 2 15 0 -0.609157 -4.344287 -1.701477 3 15 0 -3.249746 -3.629612 -0.760963 4 15 0 -7.094216 0.412167 2.469886 5 8 0 -1.706688 -4.053549 -0.481533 6 8 0 0.715028 -3.730272 -1.102650 7 8 0 -3.288145 -2.209615 -0.039947 8 8 0 -5.872953 1.242571 1.855467 9 8 0 -0.993889 -3.266250 -2.828466 10 8 0 -4.100568 -4.543446 0.245258 11 8 0 -7.353406 1.179100 3.854197 12 8 0 -8.314671 0.900069 1.540646 13 8 0 1.310395 0.205082 0.079635 14 8 0 -5.359318 3.322574 0.240512 15 8 0 -3.026909 0.575893 0.316638 16 8 0 -0.561244 -5.769762 -2.058560 17 8 0 -3.644803 -3.690782 -2.191463 18 8 0 -6.901707 -1.053640 2.575792 19 8 0 3.841199 0.861208 0.091657 20 8 0 8.548754 -0.121262 2.302797 21 7 0 4.373391 -0.537770 1.803802 22 7 0 8.745866 0.908625 0.283855 23 7 0 0.299608 5.603365 -2.838327 24 7 0 -2.257387 2.659338 -0.353905 25 7 0 -0.196235 3.070173 -1.191030 26 7 0 -1.927130 6.122904 -2.421200 27 7 0 -3.398053 4.692961 -1.158460 28 6 0 2.231560 -2.075442 -0.172950 29 6 0 2.171331 -0.754381 0.670857 30 6 0 11.184822 0.439113 0.301291 31 6 0 0.764576 -2.412115 -0.493048 32 6 0 10.067900 1.458919 0.556758 33 6 0 5.721355 -0.003284 1.985561 34 6 0 -4.403522 -1.317179 -0.268304 35 6 0 6.674850 -0.313201 0.810063 36 6 0 3.004990 -1.879436 -1.487855 37 6 0 2.850539 -3.207675 0.665344 38 6 0 -3.276581 1.964660 0.428476 39 6 0 -4.234891 -0.125759 0.651274 40 6 0 -4.720565 2.132218 -0.087992 41 6 0 -5.394312 0.904385 0.540013 42 6 0 3.548092 -0.081690 0.828933 43 6 0 8.075514 0.151816 1.205300 44 6 0 -0.884589 5.281976 -2.269504 45 6 0 -2.343542 3.868442 -1.021865 46 6 0 -1.064721 4.090406 -1.536793 47 6 0 -0.934110 2.253503 -0.476958 48 6 0 -3.095529 5.789440 -1.865115 49 1 0 13.571784 0.157039 0.405709 50 1 0 -1.915422 -3.393430 -3.133239 51 1 0 -4.334997 -5.398201 -0.158884 52 1 0 -6.949120 0.695186 4.593874 53 1 0 -9.086224 0.316833 1.641436 54 1 0 1.896992 0.850171 -0.367763 55 1 0 -4.910053 4.005756 -0.320594 56 1 0 4.093773 -1.351058 2.335351 57 1 0 8.334461 1.052179 -0.626992 58 1 0 0.406296 6.522954 -3.240145 59 1 0 1.118664 5.054928 -2.623487 60 1 0 1.759291 -1.007689 1.656210 61 1 0 11.059064 -0.404322 0.983515 62 1 0 11.140564 0.081579 -0.731655 63 1 0 0.146059 -2.437104 0.410430 64 1 0 0.350610 -1.679981 -1.185471 65 1 0 10.203166 2.343438 -0.073713 66 1 0 10.090238 1.774831 1.603522 67 1 0 6.133665 -0.415648 2.905818 68 1 0 5.646375 1.083896 2.092434 69 1 0 -4.405799 -1.013864 -1.320118 70 1 0 -5.342944 -1.824342 -0.019352 71 1 0 6.698622 -1.395845 0.635323 72 1 0 6.297821 0.173652 -0.091439 73 1 0 2.312117 -3.343231 1.613404 74 1 0 2.637333 -1.002877 -2.031533 75 1 0 2.883255 -2.756425 -2.130790 76 1 0 4.075574 -1.736670 -1.308189 77 1 0 2.801782 -4.153886 0.120479 78 1 0 3.902398 -3.005687 0.891427 79 1 0 -3.215965 2.295013 1.475508 80 1 0 -4.181944 -0.484469 1.686043 81 1 0 -4.693397 1.954007 -1.177162 82 1 0 -6.229587 0.546950 -0.067443 83 1 0 -0.575571 1.326395 -0.043372 84 1 0 -3.911219 6.492322 -2.017995 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0605218 0.0208647 0.0174457 808 basis functions, 1584 primitive gaussians, 808 cartesian basis functions 200 alpha electrons 200 beta electrons nuclear repulsion energy 7444.2473165165 Hartrees. NAtoms= 84 NActive= 84 NUniq= 84 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) (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) (A) (A) (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= 9.98D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -3831.28416774 A.U. after 12 cycles Convg = 0.7834D-08 -V/T = 2.0071 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.007322083 RMS 0.001192415 Step number 34 out of a maximum of 457 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.04D+00 RLast= 8.05D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00077 0.00211 0.00232 0.00250 0.00257 Eigenvalues --- 0.00296 0.00330 0.00352 0.00480 0.00643 Eigenvalues --- 0.00729 0.01061 0.01156 0.01388 0.01644 Eigenvalues --- 0.01751 0.01871 0.01906 0.02096 0.02111 Eigenvalues --- 0.02184 0.02221 0.02249 0.02309 0.02327 Eigenvalues --- 0.02367 0.02385 0.02411 0.02480 0.02519 Eigenvalues --- 0.02650 0.02775 0.02807 0.02870 0.02904 Eigenvalues --- 0.03062 0.03133 0.03151 0.03272 0.03507 Eigenvalues --- 0.03949 0.04384 0.04425 0.04479 0.04558 Eigenvalues --- 0.04814 0.04845 0.05023 0.05077 0.05085 Eigenvalues --- 0.05175 0.05300 0.05312 0.05378 0.05423 Eigenvalues --- 0.05433 0.05443 0.05471 0.05478 0.05506 Eigenvalues --- 0.05517 0.05550 0.05576 0.05592 0.05616 Eigenvalues --- 0.05677 0.05730 0.05749 0.05778 0.05811 Eigenvalues --- 0.05862 0.06033 0.06474 0.06489 0.06563 Eigenvalues --- 0.06917 0.07289 0.07709 0.08754 0.08922 Eigenvalues --- 0.09005 0.09780 0.09893 0.10369 0.10867 Eigenvalues --- 0.11102 0.11613 0.11896 0.12456 0.12943 Eigenvalues --- 0.13093 0.13516 0.13575 0.13699 0.13950 Eigenvalues --- 0.14084 0.14130 0.14228 0.14304 0.15103 Eigenvalues --- 0.15255 0.15650 0.15742 0.15797 0.15933 Eigenvalues --- 0.15988 0.15994 0.15997 0.15999 0.16000 Eigenvalues --- 0.16001 0.16004 0.16009 0.16026 0.16044 Eigenvalues --- 0.16071 0.16087 0.16175 0.16294 0.16389 Eigenvalues --- 0.16494 0.16913 0.17482 0.17895 0.18014 Eigenvalues --- 0.18622 0.19266 0.19456 0.20429 0.20695 Eigenvalues --- 0.21522 0.21593 0.21662 0.21797 0.21836 Eigenvalues --- 0.21899 0.21988 0.22032 0.22060 0.22136 Eigenvalues --- 0.22314 0.22558 0.23364 0.23557 0.23964 Eigenvalues --- 0.24201 0.24419 0.24859 0.24897 0.24980 Eigenvalues --- 0.25004 0.25045 0.25102 0.25387 0.25501 Eigenvalues --- 0.25549 0.26016 0.26323 0.26406 0.26762 Eigenvalues --- 0.26957 0.27079 0.27268 0.27725 0.28026 Eigenvalues --- 0.28460 0.29577 0.30093 0.33578 0.33862 Eigenvalues --- 0.33956 0.34071 0.34142 0.34149 0.34224 Eigenvalues --- 0.34240 0.34290 0.34297 0.34309 0.34354 Eigenvalues --- 0.34433 0.34474 0.34488 0.34544 0.34572 Eigenvalues --- 0.34638 0.34665 0.34675 0.34788 0.35098 Eigenvalues --- 0.35296 0.36174 0.36777 0.38153 0.38663 Eigenvalues --- 0.39233 0.39982 0.40496 0.41001 0.42563 Eigenvalues --- 0.43233 0.44097 0.44310 0.45356 0.47550 Eigenvalues --- 0.47994 0.49679 0.49775 0.50216 0.50881 Eigenvalues --- 0.51490 0.51538 0.52038 0.52911 0.53399 Eigenvalues --- 0.55288 0.55538 0.56415 0.58983 0.61095 Eigenvalues --- 0.61175 0.61877 0.63983 0.64564 0.65141 Eigenvalues --- 0.69521 0.70211 0.71635 0.76548 0.76739 Eigenvalues --- 0.77055 0.78956 0.89266 0.92939 0.93328 Eigenvalues --- 0.93645 0.94480 0.97603 0.98798 0.99104 Eigenvalues --- 0.99707 1.00476 1.01082 1.01546 1.02111 Eigenvalues --- 1.844641000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.02429 -0.45174 0.42745 Cosine: 0.931 > 0.840 Length: 1.163 GDIIS step was calculated using 3 of the last 33 vectors. Iteration 1 RMS(Cart)= 0.26933274 RMS(Int)= 0.01300427 Iteration 2 RMS(Cart)= 0.10471791 RMS(Int)= 0.00163835 Iteration 3 RMS(Cart)= 0.00417844 RMS(Int)= 0.00005647 Iteration 4 RMS(Cart)= 0.00001027 RMS(Int)= 0.00005643 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005643 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.49064 0.00002 -0.00007 0.00005 -0.00002 3.49062 R2 2.55016 0.00002 0.00003 0.00002 0.00005 2.55021 R3 3.14931 0.00384 -0.00483 0.01457 0.00974 3.15905 R4 2.98138 0.00732 0.00400 -0.00015 0.00385 2.98523 R5 3.03552 -0.00076 0.00255 -0.00661 -0.00407 3.03145 R6 2.77847 -0.00093 -0.00019 -0.00032 -0.00050 2.77796 R7 3.06976 -0.00527 0.00011 -0.00855 -0.00844 3.06132 R8 3.01038 -0.00021 0.00133 -0.00249 -0.00116 3.00922 R9 3.03033 0.00113 0.00202 -0.00306 -0.00105 3.02928 R10 2.80683 0.00101 -0.00186 0.00634 0.00448 2.81131 R11 3.02271 0.00246 0.00125 0.00031 0.00157 3.02428 R12 3.03045 0.00335 0.00160 0.00084 0.00244 3.03289 R13 3.04184 0.00117 0.00086 -0.00056 0.00030 3.04214 R14 2.80092 -0.00025 -0.00009 0.00038 0.00029 2.80121 R15 2.74603 0.00068 0.00060 -0.00148 -0.00088 2.74515 R16 2.73368 0.00089 0.00026 0.00189 0.00215 2.73583 R17 2.72139 -0.00018 0.00113 -0.00290 -0.00177 2.71963 R18 1.84989 0.00394 -0.00107 0.00962 0.00855 1.85844 R19 1.84080 -0.00099 -0.00043 -0.00091 -0.00133 1.83947 R20 1.83677 -0.00042 -0.00013 -0.00052 -0.00065 1.83612 R21 1.83762 -0.00066 -0.00017 -0.00083 -0.00101 1.83662 R22 2.68003 -0.00356 -0.00164 -0.00508 -0.00673 2.67330 R23 1.85193 0.00030 -0.00008 0.00025 0.00017 1.85210 R24 2.62724 -0.00002 -0.00073 -0.00364 -0.00437 2.62287 R25 1.87399 -0.00257 -0.00163 -0.00175 -0.00339 1.87061 R26 2.67483 0.00038 0.00053 0.00007 0.00062 2.67545 R27 2.71458 0.00043 0.00066 -0.00022 0.00046 2.71504 R28 2.32869 0.00026 0.00008 0.00098 0.00106 2.32975 R29 2.31677 0.00186 -0.00029 0.00340 0.00311 2.31988 R30 2.76166 0.00031 -0.00078 0.00329 0.00250 2.76417 R31 2.56300 -0.00154 -0.00034 -0.00191 -0.00225 2.56075 R32 1.91056 -0.00109 -0.00022 -0.00140 -0.00162 1.90894 R33 2.75477 -0.00060 -0.00043 -0.00032 -0.00075 2.75402 R34 2.58499 -0.00255 0.00031 -0.00531 -0.00500 2.57998 R35 1.90807 0.00015 0.00045 0.00038 0.00083 1.90890 R36 2.55580 0.00016 -0.00034 0.00078 0.00044 2.55623 R37 1.90711 -0.00016 -0.00020 0.00001 -0.00019 1.90692 R38 1.90646 -0.00003 -0.00017 0.00023 0.00005 1.90652 R39 2.76020 -0.00235 -0.00121 -0.00205 -0.00326 2.75694 R40 2.61543 -0.00137 -0.00015 -0.00403 -0.00419 2.61124 R41 2.62591 -0.00166 0.00003 -0.00214 -0.00213 2.62378 R42 2.61486 -0.00086 -0.00043 -0.00183 -0.00223 2.61263 R43 2.47929 -0.00056 -0.00037 -0.00056 -0.00093 2.47836 R44 2.54732 -0.00001 0.00003 0.00009 0.00012 2.54744 R45 2.52516 0.00050 0.00023 0.00023 0.00046 2.52562 R46 2.54270 0.00018 0.00011 0.00039 0.00050 2.54320 R47 2.53050 0.00015 0.00001 0.00033 0.00034 2.53084 R48 2.96443 0.00067 -0.00004 -0.00234 -0.00238 2.96204 R49 2.90788 0.00181 0.00017 0.00124 0.00141 2.90929 R50 2.90649 0.00025 0.00026 0.00051 0.00077 2.90726 R51 2.90786 0.00099 0.00006 0.00214 0.00220 2.91006 R52 2.91102 0.00060 0.00060 -0.00086 -0.00026 2.91077 R53 2.07428 0.00069 0.00072 0.00175 0.00247 2.07675 R54 2.89861 -0.00007 0.00009 -0.00008 0.00001 2.89862 R55 2.06372 0.00004 0.00009 -0.00011 -0.00002 2.06371 R56 2.06730 0.00012 0.00012 0.00009 0.00021 2.06751 R57 2.06963 -0.00019 0.00000 0.00005 0.00005 2.06968 R58 2.05871 0.00054 0.00042 0.00260 0.00302 2.06172 R59 2.06851 0.00013 0.00014 0.00003 0.00017 2.06868 R60 2.06665 -0.00024 -0.00019 -0.00029 -0.00048 2.06617 R61 2.91961 -0.00189 -0.00067 -0.00581 -0.00648 2.91313 R62 2.05878 0.00067 0.00132 -0.00062 0.00071 2.05948 R63 2.06923 -0.00017 -0.00089 0.00013 -0.00076 2.06848 R64 2.86189 0.00114 0.00061 0.00133 0.00194 2.86382 R65 2.06864 -0.00021 -0.00024 -0.00007 -0.00031 2.06833 R66 2.07156 -0.00053 -0.00036 -0.00067 -0.00103 2.07053 R67 2.88721 -0.00006 0.00056 0.00088 0.00144 2.88865 R68 2.07286 0.00006 -0.00084 0.00173 0.00089 2.07376 R69 2.06308 0.00097 0.00142 0.00108 0.00250 2.06557 R70 2.06933 -0.00006 -0.00011 -0.00057 -0.00068 2.06864 R71 2.06776 -0.00014 -0.00008 -0.00097 -0.00106 2.06670 R72 2.06907 0.00020 0.00003 0.00002 0.00005 2.06911 R73 2.07620 -0.00015 0.00004 0.00015 0.00019 2.07639 R74 2.06540 -0.00028 -0.00005 0.00040 0.00034 2.06575 R75 2.06864 0.00013 0.00004 0.00110 0.00115 2.06979 R76 2.91527 -0.00034 0.00045 0.00209 0.00252 2.91779 R77 2.07791 0.00024 0.00027 0.00084 0.00111 2.07902 R78 2.93841 -0.00033 -0.00060 -0.00163 -0.00224 2.93617 R79 2.07201 -0.00053 -0.00050 -0.00144 -0.00194 2.07006 R80 2.90053 0.00134 0.00139 0.00377 0.00513 2.90566 R81 2.08623 -0.00023 -0.00032 0.00083 0.00051 2.08674 R82 2.06529 0.00027 0.00028 0.00107 0.00134 2.06664 R83 2.66522 -0.00006 -0.00002 -0.00016 -0.00019 2.66503 R84 2.63873 0.00096 0.00034 0.00132 0.00167 2.64040 R85 2.04935 -0.00220 -0.00090 -0.00488 -0.00578 2.04357 R86 2.05517 -0.00002 0.00003 -0.00019 -0.00016 2.05501 A1 1.68233 0.00017 0.00022 0.00035 0.00057 1.68290 A2 1.77931 0.00344 -0.00345 0.01275 0.00925 1.78857 A3 1.81189 -0.00105 -0.00110 -0.00144 -0.00266 1.80923 A4 1.94806 -0.00012 0.00785 -0.01035 -0.00252 1.94554 A5 1.77842 0.00452 0.00663 0.01398 0.02059 1.79901 A6 2.02879 -0.00469 -0.00327 -0.01614 -0.01942 2.00937 A7 2.08068 -0.00100 -0.00633 0.00482 -0.00148 2.07919 A8 1.74941 0.00421 0.00080 0.01311 0.01392 1.76334 A9 1.82072 0.00022 -0.00528 0.01332 0.00803 1.82876 A10 1.99059 -0.00146 0.00449 -0.01018 -0.00568 1.98491 A11 1.78358 -0.00128 -0.00023 -0.00259 -0.00288 1.78070 A12 2.05579 -0.00019 0.00008 -0.00100 -0.00093 2.05487 A13 2.02611 -0.00085 -0.00066 -0.00804 -0.00873 2.01738 A14 1.77900 0.00009 -0.00006 0.00118 0.00113 1.78013 A15 1.77194 -0.00018 0.00016 -0.00341 -0.00325 1.76868 A16 2.02828 0.00027 0.00116 0.00053 0.00169 2.02997 A17 1.80372 0.00037 -0.00084 0.00433 0.00350 1.80722 A18 2.01781 -0.00003 0.00079 -0.00160 -0.00080 2.01701 A19 2.02582 -0.00046 -0.00133 -0.00069 -0.00201 2.02380 A20 2.14740 0.00244 0.01028 -0.00102 0.00926 2.15666 A21 2.14228 0.00585 -0.00305 0.01278 0.00974 2.15202 A22 2.09099 -0.00435 -0.00349 -0.00563 -0.00912 2.08187 A23 2.07456 -0.00175 -0.00176 -0.00498 -0.00674 2.06781 A24 1.93554 -0.00128 -0.00361 -0.01163 -0.01524 1.92030 A25 1.94701 0.00007 -0.00255 0.00520 0.00265 1.94965 A26 1.93006 -0.00016 0.00020 -0.00177 -0.00157 1.92849 A27 1.93901 -0.00015 -0.00123 0.00172 0.00049 1.93950 A28 1.84656 -0.00148 -0.00114 0.00717 0.00603 1.85259 A29 1.82142 0.00460 0.00177 0.00956 0.01134 1.83276 A30 1.88862 -0.00008 -0.00050 0.00239 0.00192 1.89054 A31 2.12666 0.00249 0.00181 0.01560 0.01723 2.14389 A32 2.07592 -0.00141 -0.00008 -0.00701 -0.00728 2.06864 A33 2.07158 -0.00094 -0.00050 -0.00482 -0.00551 2.06608 A34 2.12606 0.00049 0.00076 0.00258 0.00352 2.12958 A35 2.07684 -0.00008 -0.00091 0.00148 0.00074 2.07758 A36 2.07904 -0.00041 -0.00106 -0.00390 -0.00479 2.07426 A37 2.06752 0.00012 0.00163 -0.00355 -0.00165 2.06588 A38 2.08531 -0.00001 0.00139 -0.00434 -0.00267 2.08264 A39 2.08784 -0.00011 0.00142 -0.00488 -0.00317 2.08467 A40 2.25308 0.00053 -0.00096 -0.00643 -0.00726 2.24582 A41 2.18098 -0.00108 0.00011 0.00505 0.00529 2.18627 A42 1.84594 0.00058 0.00006 0.00098 0.00109 1.84703 A43 1.81518 -0.00002 0.00018 0.00030 0.00047 1.81565 A44 2.06433 0.00003 -0.00021 0.00088 0.00067 2.06500 A45 1.95873 -0.00017 -0.00009 -0.00123 -0.00133 1.95740 A46 1.83335 0.00039 -0.00039 -0.00170 -0.00208 1.83126 A47 1.95180 -0.00112 -0.00152 -0.00369 -0.00520 1.94659 A48 1.91989 0.00135 0.00232 0.00520 0.00752 1.92741 A49 1.90651 0.00066 0.00123 0.00381 0.00503 1.91154 A50 1.91328 -0.00090 -0.00051 -0.00122 -0.00173 1.91155 A51 1.93610 -0.00035 -0.00107 -0.00233 -0.00340 1.93270 A52 1.94851 -0.00120 -0.00068 -0.00398 -0.00467 1.94384 A53 1.86492 -0.00125 0.00014 0.00617 0.00632 1.87124 A54 1.87808 0.00077 0.00091 0.00012 0.00104 1.87912 A55 1.96994 0.00271 0.00221 0.00017 0.00238 1.97232 A56 1.87857 0.00013 0.00015 0.00074 0.00089 1.87946 A57 1.92213 -0.00125 -0.00285 -0.00333 -0.00618 1.91595 A58 1.89751 0.00016 0.00020 0.00033 0.00054 1.89805 A59 1.91870 -0.00009 -0.00045 -0.00061 -0.00105 1.91764 A60 1.91197 -0.00003 0.00006 0.00098 0.00104 1.91301 A61 1.90243 -0.00005 0.00043 -0.00038 0.00005 1.90247 A62 1.92313 0.00008 0.00012 0.00004 0.00015 1.92328 A63 1.91005 -0.00007 -0.00036 -0.00037 -0.00073 1.90933 A64 1.89467 -0.00271 -0.00002 -0.00414 -0.00417 1.89050 A65 1.88191 0.00195 0.00098 0.00001 0.00098 1.88289 A66 1.90713 -0.00014 -0.00086 0.00166 0.00080 1.90792 A67 1.95173 -0.00056 -0.00193 -0.00269 -0.00463 1.94710 A68 1.92563 0.00165 0.00106 0.00165 0.00270 1.92833 A69 1.90187 -0.00018 0.00077 0.00354 0.00431 1.90618 A70 1.95866 -0.00012 0.00053 0.00049 0.00102 1.95968 A71 1.88523 0.00015 0.00010 -0.00051 -0.00041 1.88483 A72 1.88258 0.00006 -0.00015 0.00151 0.00136 1.88394 A73 1.92979 -0.00000 -0.00018 -0.00037 -0.00054 1.92925 A74 1.91409 -0.00007 -0.00004 -0.00095 -0.00099 1.91310 A75 1.89162 -0.00001 -0.00028 -0.00014 -0.00043 1.89120 A76 1.98368 -0.00016 -0.00101 0.00328 0.00213 1.98581 A77 1.89199 0.00024 0.00076 -0.00529 -0.00458 1.88742 A78 1.88820 -0.00049 -0.00343 0.01039 0.00674 1.89495 A79 1.91048 -0.00080 0.00096 -0.01548 -0.01449 1.89599 A80 1.89197 0.00178 0.00470 0.01638 0.02100 1.91298 A81 1.89576 -0.00060 -0.00216 -0.00965 -0.01168 1.88408 A82 1.87929 0.00224 0.00182 0.00471 0.00652 1.88581 A83 1.90098 -0.00091 -0.00002 0.00112 0.00108 1.90206 A84 1.91716 -0.00076 -0.00074 -0.00539 -0.00612 1.91104 A85 1.94516 -0.00014 -0.00050 0.00209 0.00158 1.94674 A86 1.89810 -0.00057 -0.00052 -0.00385 -0.00436 1.89374 A87 1.92263 0.00017 -0.00001 0.00125 0.00125 1.92387 A88 1.88379 0.00554 0.01031 0.01985 0.03015 1.91394 A89 1.90982 -0.00120 0.00295 -0.00523 -0.00218 1.90763 A90 1.90253 -0.00048 -0.00103 0.00513 0.00418 1.90671 A91 1.89837 -0.00215 -0.00401 -0.00910 -0.01319 1.88518 A92 1.97630 -0.00241 -0.00768 -0.00818 -0.01613 1.96017 A93 1.89240 0.00068 -0.00023 -0.00257 -0.00296 1.88943 A94 1.93653 -0.00015 0.00009 -0.00091 -0.00082 1.93572 A95 1.92223 -0.00006 -0.00004 0.00026 0.00023 1.92246 A96 1.94768 -0.00000 -0.00052 -0.00303 -0.00356 1.94412 A97 1.88861 0.00005 -0.00003 0.00192 0.00189 1.89050 A98 1.88114 0.00024 0.00050 0.00092 0.00141 1.88255 A99 1.88568 -0.00007 0.00002 0.00104 0.00106 1.88674 A100 1.94309 0.00027 0.00061 0.00411 0.00470 1.94779 A101 1.92567 0.00010 -0.00091 -0.00199 -0.00290 1.92277 A102 1.94257 0.00036 0.00051 0.00324 0.00375 1.94631 A103 1.87706 -0.00026 -0.00062 -0.00127 -0.00188 1.87518 A104 1.89172 0.00005 0.00073 -0.00048 0.00023 1.89195 A105 1.88133 -0.00057 -0.00037 -0.00398 -0.00435 1.87698 A106 1.87678 -0.00156 -0.00029 -0.00565 -0.00595 1.87083 A107 1.81854 0.00042 -0.00112 0.00142 0.00028 1.81882 A108 1.93937 0.00035 0.00051 0.00202 0.00254 1.94191 A109 2.00661 0.00075 0.00043 -0.00275 -0.00231 2.00430 A110 1.90571 0.00085 0.00055 0.00507 0.00562 1.91134 A111 1.91532 -0.00085 -0.00014 -0.00033 -0.00047 1.91486 A112 1.91394 0.00054 0.00090 0.00380 0.00473 1.91867 A113 1.86164 -0.00009 -0.00054 -0.00070 -0.00124 1.86040 A114 1.91669 -0.00034 -0.00091 -0.00069 -0.00159 1.91510 A115 1.97656 -0.00067 -0.00224 -0.00118 -0.00341 1.97314 A116 1.89763 0.00001 0.00065 -0.00221 -0.00157 1.89606 A117 1.89681 0.00053 0.00212 0.00098 0.00309 1.89990 A118 2.03078 0.00034 0.00107 0.00550 0.00660 2.03739 A119 1.96770 -0.00022 -0.00097 -0.00643 -0.00740 1.96030 A120 1.96344 0.00074 0.00077 0.00389 0.00467 1.96811 A121 1.75891 -0.00044 -0.00004 0.00268 0.00261 1.76152 A122 1.86473 -0.00077 -0.00144 -0.00821 -0.00965 1.85509 A123 1.86015 0.00020 0.00048 0.00207 0.00257 1.86272 A124 1.91563 0.00037 0.00413 -0.00058 0.00354 1.91917 A125 1.90898 -0.00061 -0.00147 0.00027 -0.00117 1.90781 A126 1.90762 0.00010 -0.00136 0.00062 -0.00074 1.90689 A127 1.80487 0.00030 0.00041 0.00417 0.00454 1.80941 A128 1.97465 0.00004 0.00103 0.00325 0.00429 1.97895 A129 1.94947 -0.00022 -0.00270 -0.00765 -0.01033 1.93914 A130 2.14434 0.00047 0.00096 0.00395 0.00492 2.14926 A131 2.07752 -0.00064 -0.00033 -0.00049 -0.00082 2.07670 A132 2.06094 0.00017 -0.00063 -0.00356 -0.00419 2.05675 A133 2.13778 -0.00036 0.00001 -0.00365 -0.00382 2.13396 A134 2.11491 0.00280 0.00522 0.01331 0.01835 2.13326 A135 2.03018 -0.00243 -0.00546 -0.00865 -0.01429 2.01589 A136 2.07328 -0.00009 -0.00001 -0.00019 -0.00020 2.07308 A137 2.13069 0.00008 -0.00002 0.00013 0.00011 2.13080 A138 2.07915 0.00000 0.00003 0.00001 0.00003 2.07919 A139 2.25636 0.00046 0.00031 -0.00173 -0.00141 2.25495 A140 1.83365 -0.00040 -0.00015 0.00018 -0.00001 1.83363 A141 2.19309 -0.00006 -0.00017 0.00167 0.00151 2.19460 A142 2.30848 0.00030 -0.00013 0.00241 0.00228 2.31077 A143 1.94493 -0.00034 -0.00001 -0.00108 -0.00108 1.94385 A144 2.02957 0.00004 0.00015 -0.00121 -0.00106 2.02851 A145 1.98447 0.00022 0.00001 -0.00028 -0.00029 1.98418 A146 2.12835 -0.00165 -0.00175 -0.00140 -0.00312 2.12523 A147 2.16979 0.00147 0.00187 0.00170 0.00359 2.17338 A148 2.24144 0.00017 0.00029 -0.00005 0.00023 2.24166 A149 2.02197 -0.00024 -0.00039 -0.00067 -0.00108 2.02089 A150 2.01966 0.00009 0.00011 0.00086 0.00096 2.02062 D1 3.07371 -0.00010 -0.00278 -0.01086 -0.01364 3.06006 D2 0.99246 -0.00009 -0.00316 -0.01024 -0.01340 0.97906 D3 -1.10703 0.00007 -0.00248 -0.01002 -0.01250 -1.11953 D4 2.48202 0.00397 0.01129 0.01285 0.02414 2.50616 D5 0.63888 -0.00164 0.00562 -0.00570 -0.00008 0.63880 D6 -1.62389 0.00044 0.00931 -0.00401 0.00530 -1.61859 D7 -0.83080 -0.00227 -0.01612 -0.00087 -0.01709 -0.84790 D8 1.03838 -0.00110 -0.01647 0.00525 -0.01108 1.02731 D9 -2.95327 -0.00196 -0.02161 0.01187 -0.00978 -2.96305 D10 -1.04597 0.00294 -0.10851 0.27502 0.16650 -0.87947 D11 -2.88980 -0.00186 -0.10659 0.25741 0.15083 -2.73897 D12 1.13393 0.00119 -0.10340 0.26328 0.15986 1.29379 D13 -2.08511 -0.00261 0.03110 -0.11061 -0.07943 -2.16454 D14 2.35642 -0.00264 0.03245 -0.11543 -0.08300 2.27342 D15 0.12840 -0.00074 0.03439 -0.10846 -0.07412 0.05428 D16 2.91581 0.00036 -0.02536 0.06036 0.03501 2.95083 D17 -1.49593 0.00146 -0.03075 0.07745 0.04669 -1.44923 D18 0.74666 -0.00088 -0.03177 0.06390 0.03212 0.77878 D19 -1.54871 0.00220 -0.00935 0.02356 0.01421 -1.53450 D20 2.91848 -0.00197 -0.00867 0.00652 -0.00212 2.91637 D21 0.65728 -0.00010 -0.00813 0.01544 0.00727 0.66455 D22 -3.07153 -0.00085 -0.01265 -0.00198 -0.01463 -3.08617 D23 -1.21293 -0.00049 -0.01351 0.00198 -0.01153 -1.22446 D24 1.00177 -0.00105 -0.01437 -0.00119 -0.01555 0.98622 D25 -1.74697 -0.00026 0.01257 -0.03660 -0.02403 -1.77100 D26 2.70241 -0.00020 0.01265 -0.03455 -0.02190 2.68051 D27 0.46971 0.00013 0.01450 -0.03602 -0.02152 0.44819 D28 2.88858 -0.00035 -0.01059 0.02009 0.00950 2.89808 D29 -1.55542 -0.00020 -0.01083 0.02152 0.01069 -1.54473 D30 0.67227 -0.00027 -0.01135 0.02244 0.01109 0.68336 D31 -3.02699 -0.00062 -0.01210 0.02799 0.01589 -3.01110 D32 1.13866 0.00048 -0.01034 0.03363 0.02330 1.16196 D33 -0.92612 -0.00034 -0.01134 0.02848 0.01714 -0.90898 D34 3.03981 -0.00047 0.02009 -0.03954 -0.01945 3.02036 D35 -1.13165 0.00017 0.02056 -0.03360 -0.01303 -1.14468 D36 0.97549 -0.00066 0.02008 -0.03466 -0.01458 0.96091 D37 -1.61291 0.00041 0.02126 -0.00399 0.01724 -1.59566 D38 2.70149 0.00018 0.01937 -0.00879 0.01058 2.71207 D39 0.56219 0.00078 0.02441 0.00012 0.02455 0.58674 D40 -1.77957 -0.00118 -0.00726 0.03175 0.02450 -1.75508 D41 0.38205 0.00059 -0.00483 0.03365 0.02880 0.41085 D42 2.44598 -0.00113 -0.00762 0.03305 0.02543 2.47141 D43 1.25463 -0.00121 0.00047 -0.07636 -0.07586 1.17878 D44 -3.00889 -0.00172 0.00044 -0.07378 -0.07336 -3.08225 D45 -0.90470 -0.00107 0.00092 -0.07291 -0.07200 -0.97670 D46 -2.78790 -0.00042 -0.00418 0.00596 0.00178 -2.78612 D47 -0.65075 -0.00011 -0.00442 0.00070 -0.00371 -0.65446 D48 1.41065 -0.00070 -0.00497 0.00212 -0.00284 1.40781 D49 2.46070 -0.00059 0.00362 0.01283 0.01645 2.47715 D50 0.31414 -0.00005 0.00614 0.01245 0.01859 0.33273 D51 -1.73829 -0.00045 0.00441 0.01204 0.01645 -1.72184 D52 -1.15311 -0.00199 -0.06706 0.05997 -0.00708 -1.16019 D53 3.00172 -0.00103 -0.06815 0.08141 0.01326 3.01498 D54 0.94901 -0.00018 -0.06414 0.09006 0.02593 0.97494 D55 1.84256 -0.00087 -0.05549 0.08979 0.03430 1.87686 D56 -0.28579 0.00008 -0.05659 0.11123 0.05464 -0.23116 D57 -2.33850 0.00094 -0.05257 0.11988 0.06731 -2.27119 D58 -0.08163 0.00030 0.00826 -0.00205 0.00622 -0.07541 D59 3.08979 0.00042 0.00826 0.00154 0.00983 3.09962 D60 -3.07765 -0.00078 -0.00331 -0.03162 -0.03495 -3.11261 D61 0.09377 -0.00065 -0.00331 -0.02803 -0.03135 0.06242 D62 1.44565 -0.00014 -0.00086 -0.02235 -0.02322 1.42244 D63 -2.70581 -0.00012 -0.00067 -0.02285 -0.02353 -2.72934 D64 -0.66464 -0.00002 -0.00104 -0.02248 -0.02352 -0.68816 D65 -1.64205 0.00006 0.01296 -0.02550 -0.01254 -1.65459 D66 0.48967 0.00008 0.01315 -0.02600 -0.01285 0.47683 D67 2.53085 0.00017 0.01278 -0.02563 -0.01284 2.51800 D68 -0.01547 0.00062 0.00901 0.01657 0.02582 0.01035 D69 3.09921 0.00116 0.00694 0.05909 0.06579 -3.11818 D70 3.07217 0.00043 -0.00479 0.01988 0.01532 3.08749 D71 -0.09634 0.00098 -0.00687 0.06240 0.05530 -0.04104 D72 0.15696 0.00015 -0.01004 0.02641 0.01642 0.17337 D73 -2.99663 -0.00004 -0.00926 0.02099 0.01177 -2.98486 D74 2.98847 0.00012 0.01020 -0.01972 -0.00956 2.97891 D75 -0.16512 -0.00007 0.01099 -0.02514 -0.01420 -0.17932 D76 2.61560 -0.00095 -0.00932 0.09721 0.08790 2.70350 D77 0.59944 -0.00086 -0.00799 0.10078 0.09281 0.69224 D78 -1.56160 -0.00096 -0.00856 0.09920 0.09065 -1.47095 D79 -0.62416 -0.00043 -0.01583 0.09115 0.07531 -0.54886 D80 -2.64032 -0.00035 -0.01450 0.09472 0.08021 -2.56011 D81 1.48182 -0.00044 -0.01507 0.09314 0.07806 1.55988 D82 -0.04153 -0.00079 -0.00904 -0.01744 -0.02645 -0.06798 D83 3.08624 -0.00056 -0.00713 -0.00746 -0.01459 3.07165 D84 -3.09956 -0.00115 -0.00354 -0.01256 -0.01607 -3.11563 D85 0.02821 -0.00092 -0.00163 -0.00258 -0.00420 0.02401 D86 -3.09720 0.00081 0.00806 0.00828 0.01635 -3.08085 D87 0.07924 -0.00033 0.00235 0.00781 0.01015 0.08939 D88 -0.03473 0.00125 0.00269 0.00296 0.00566 -0.02908 D89 -3.14148 0.00011 -0.00302 0.00250 -0.00054 3.14117 D90 3.11327 0.00055 0.00473 0.00729 0.01206 3.12533 D91 -0.00522 0.00036 0.00134 0.00015 0.00150 -0.00372 D92 0.02465 -0.00100 -0.00248 -0.00194 -0.00442 0.02022 D93 3.13044 0.00010 0.00337 -0.00154 0.00181 3.13225 D94 3.13122 -0.00050 0.00050 -0.01029 -0.00980 3.12142 D95 0.00127 -0.00032 -0.00027 -0.00503 -0.00530 -0.00403 D96 -0.00973 0.00074 0.00004 0.00939 0.00944 -0.00029 D97 -3.13421 -0.00055 -0.00075 -0.00150 -0.00224 -3.13645 D98 3.12745 0.00015 0.00280 0.00996 0.01274 3.14019 D99 0.00228 -0.00013 0.00053 -0.00188 -0.00136 0.00092 D100 0.00781 -0.00050 -0.00015 -0.00576 -0.00591 0.00190 D101 3.13230 0.00078 0.00064 0.00510 0.00575 3.13805 D102 -0.81886 -0.00107 -0.01623 -0.01515 -0.03139 -0.85025 D103 -2.92001 -0.00050 -0.01749 -0.02039 -0.03788 -2.95789 D104 1.23849 -0.00074 -0.01542 -0.01682 -0.03224 1.20625 D105 1.24706 -0.00063 -0.01579 -0.01354 -0.02932 1.21774 D106 -0.85409 -0.00006 -0.01704 -0.01877 -0.03581 -0.88990 D107 -2.97878 -0.00030 -0.01497 -0.01520 -0.03017 -3.00895 D108 -2.87655 -0.00090 -0.01657 -0.01536 -0.03194 -2.90850 D109 1.30548 -0.00033 -0.01783 -0.02060 -0.03843 1.26705 D110 -0.81921 -0.00057 -0.01576 -0.01703 -0.03279 -0.85200 D111 -2.99464 -0.00157 -0.00783 -0.04338 -0.05121 -3.04585 D112 -0.92059 -0.00123 -0.00778 -0.04765 -0.05543 -0.97602 D113 1.19919 -0.00070 -0.00739 -0.04383 -0.05122 1.14796 D114 1.19232 -0.00080 -0.00645 -0.04004 -0.04649 1.14582 D115 -3.01681 -0.00047 -0.00641 -0.04431 -0.05071 -3.06752 D116 -0.89704 0.00006 -0.00601 -0.04049 -0.04650 -0.94354 D117 -0.93247 -0.00022 -0.00558 -0.03882 -0.04440 -0.97686 D118 1.14159 0.00011 -0.00554 -0.04309 -0.04862 1.09297 D119 -3.02182 0.00064 -0.00515 -0.03927 -0.04441 -3.06623 D120 -0.87913 0.00006 -0.00676 0.00090 -0.00585 -0.88498 D121 -2.96986 0.00013 -0.00676 -0.00108 -0.00784 -2.97770 D122 1.21905 0.00025 -0.00641 -0.00059 -0.00701 1.21205 D123 1.14270 0.00028 -0.00737 -0.00098 -0.00835 1.13434 D124 -0.94803 0.00035 -0.00737 -0.00297 -0.01034 -0.95837 D125 -3.04231 0.00048 -0.00703 -0.00248 -0.00951 -3.05182 D126 -3.02955 -0.00062 -0.00789 -0.00148 -0.00938 -3.03893 D127 1.16291 -0.00055 -0.00790 -0.00347 -0.01137 1.15154 D128 -0.93137 -0.00043 -0.00755 -0.00298 -0.01053 -0.94190 D129 0.95793 0.00056 -0.00539 -0.00140 -0.00679 0.95114 D130 3.04069 0.00047 -0.00637 -0.00166 -0.00803 3.03266 D131 -1.15473 0.00006 -0.00710 -0.00586 -0.01297 -1.16770 D132 -1.04964 -0.00016 -0.00594 -0.00160 -0.00753 -1.05717 D133 1.03312 -0.00025 -0.00692 -0.00185 -0.00877 1.02435 D134 3.12089 -0.00066 -0.00766 -0.00605 -0.01372 3.10718 D135 3.12661 -0.00017 -0.00645 -0.00406 -0.01050 3.11611 D136 -1.07382 -0.00026 -0.00743 -0.00431 -0.01174 -1.08556 D137 1.01395 -0.00067 -0.00816 -0.00852 -0.01668 0.99727 D138 -0.42202 -0.00012 0.00549 -0.02830 -0.02283 -0.44485 D139 2.69091 -0.00022 0.00551 -0.03167 -0.02617 2.66474 D140 1.72634 -0.00078 0.00613 -0.02888 -0.02274 1.70359 D141 -1.44391 -0.00088 0.00615 -0.03225 -0.02609 -1.47000 D142 -2.45693 0.00033 0.00581 -0.03017 -0.02436 -2.48129 D143 0.65600 0.00023 0.00583 -0.03354 -0.02770 0.62830 D144 3.09841 0.00009 -0.00218 0.00618 0.00399 3.10240 D145 0.99223 -0.00001 -0.00254 0.00675 0.00420 0.99644 D146 -1.09276 0.00004 -0.00206 0.00776 0.00569 -1.08706 D147 -1.09339 0.00005 -0.00236 0.00542 0.00306 -1.09033 D148 3.08362 -0.00006 -0.00272 0.00599 0.00327 3.08689 D149 0.99863 0.00000 -0.00224 0.00700 0.00476 1.00340 D150 1.00287 -0.00002 -0.00245 0.00474 0.00229 1.00516 D151 -1.10331 -0.00013 -0.00281 0.00531 0.00250 -1.10081 D152 3.09489 -0.00007 -0.00233 0.00632 0.00399 3.09888 D153 -3.02483 0.00039 -0.02364 0.02553 0.00201 -3.02282 D154 -0.96167 0.00032 -0.02080 0.02312 0.00238 -0.95929 D155 1.10518 0.00017 -0.01996 0.01997 -0.00003 1.10515 D156 -0.90676 0.00000 -0.02265 0.00968 -0.01285 -0.91961 D157 1.15639 -0.00006 -0.01981 0.00727 -0.01248 1.14391 D158 -3.05994 -0.00022 -0.01897 0.00412 -0.01489 -3.07483 D159 1.15837 -0.00014 -0.02192 -0.00122 -0.02316 1.13520 D160 -3.06167 -0.00021 -0.01908 -0.00364 -0.02279 -3.08445 D161 -0.99482 -0.00036 -0.01824 -0.00678 -0.02520 -1.02001 D162 1.09318 -0.00014 -0.00980 0.01665 0.00685 1.10003 D163 -3.11295 -0.00031 -0.01131 0.01763 0.00632 -3.10662 D164 -1.00267 -0.00006 -0.00964 0.01656 0.00692 -0.99575 D165 -0.99063 -0.00036 -0.01063 0.01108 0.00045 -0.99018 D166 1.08643 -0.00052 -0.01214 0.01206 -0.00008 1.08635 D167 -3.08648 -0.00027 -0.01047 0.01099 0.00052 -3.08597 D168 -3.11345 -0.00010 -0.00996 0.01076 0.00081 -3.11264 D169 -1.03639 -0.00027 -0.01146 0.01174 0.00028 -1.03611 D170 1.07388 -0.00001 -0.00980 0.01067 0.00088 1.07476 D171 0.81621 -0.00018 0.12129 -0.24666 -0.12517 0.69105 D172 -2.29884 -0.00066 0.12366 -0.28830 -0.16476 -2.46360 D173 -1.25427 -0.00068 0.11418 -0.24656 -0.13211 -1.38637 D174 1.91387 -0.00117 0.11655 -0.28821 -0.17170 1.74217 D175 2.92389 0.00152 0.12225 -0.23163 -0.10939 2.81451 D176 -0.19116 0.00104 0.12462 -0.27328 -0.14898 -0.34014 D177 2.84553 -0.00063 0.00002 -0.01801 -0.01797 2.82756 D178 0.71205 -0.00023 0.00068 -0.01490 -0.01421 0.69784 D179 -1.22819 -0.00003 0.00064 -0.01560 -0.01495 -1.24314 D180 -1.38825 -0.00186 -0.00083 -0.02543 -0.02626 -1.41451 D181 2.76145 -0.00146 -0.00017 -0.02232 -0.02250 2.73895 D182 0.82121 -0.00126 -0.00022 -0.02302 -0.02324 0.79798 D183 0.76769 -0.00085 0.00011 -0.02099 -0.02087 0.74682 D184 -1.36579 -0.00046 0.00077 -0.01788 -0.01711 -1.38290 D185 2.97716 -0.00026 0.00072 -0.01858 -0.01785 2.95930 D186 -1.88733 0.00022 -0.00565 -0.02244 -0.02808 -1.91541 D187 0.14806 -0.00016 -0.00523 -0.02022 -0.02545 0.12261 D188 2.26010 -0.00021 -0.00770 -0.02507 -0.03276 2.22734 D189 2.28892 0.00001 -0.00508 -0.02599 -0.03106 2.25785 D190 -1.95888 -0.00037 -0.00466 -0.02377 -0.02843 -1.98731 D191 0.15315 -0.00042 -0.00713 -0.02862 -0.03574 0.11741 D192 0.17818 0.00006 -0.00591 -0.02312 -0.02902 0.14916 D193 2.21357 -0.00032 -0.00549 -0.02089 -0.02639 2.18718 D194 -1.95758 -0.00038 -0.00796 -0.02575 -0.03370 -1.99128 D195 -0.63997 0.00050 0.00603 0.01671 0.02275 -0.61723 D196 -2.68005 0.00019 0.00173 0.01511 0.01685 -2.66320 D197 1.47415 0.00007 0.00169 0.01269 0.01439 1.48854 D198 1.53707 0.00051 0.00678 0.02170 0.02848 1.56556 D199 -0.50300 0.00020 0.00248 0.02010 0.02259 -0.48041 D200 -2.63199 0.00008 0.00244 0.01768 0.02013 -2.61186 D201 -2.80234 -0.00043 0.00535 0.01446 0.01981 -2.78253 D202 1.44077 -0.00074 0.00105 0.01287 0.01391 1.45468 D203 -0.68822 -0.00086 0.00101 0.01044 0.01146 -0.67676 D204 0.04311 -0.00020 -0.00372 -0.00335 -0.00709 0.03601 D205 -3.12247 -0.00001 -0.00020 0.00406 0.00386 -3.11860 D206 -3.11052 -0.00040 -0.00293 -0.00880 -0.01176 -3.12228 D207 0.00709 -0.00021 0.00059 -0.00138 -0.00080 0.00629 D208 -0.01517 0.00038 0.00023 0.00160 0.00182 -0.01335 D209 -3.13770 0.00022 -0.00258 -0.00435 -0.00692 3.13857 D210 3.11326 0.00061 0.00204 0.01107 0.01311 3.12637 D211 -0.00927 0.00045 -0.00077 0.00512 0.00438 -0.00490 Item Value Threshold Converged? Maximum Force 0.007322 0.002500 NO RMS Force 0.001192 0.001667 YES Maximum Displacement 1.682777 0.010000 NO RMS Displacement 0.366035 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H36N7O16P3S)] Deg. of freedom 246 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 13.159271 0.969874 0.720457 2 15 0 -0.262936 -4.284410 -1.659446 3 15 0 -2.957073 -3.667576 -0.779216 4 15 0 -7.272987 -0.209401 2.386429 5 8 0 -1.397185 -3.977066 -0.470500 6 8 0 1.032042 -3.585859 -1.084500 7 8 0 -3.138070 -2.261486 -0.054013 8 8 0 -6.164260 0.807249 1.840202 9 8 0 -0.697959 -3.311712 -2.858610 10 8 0 -3.769094 -4.651182 0.191783 11 8 0 -7.669520 0.453801 3.793109 12 8 0 -8.523251 0.145487 1.436455 13 8 0 1.571733 0.448324 -0.319737 14 8 0 -5.869389 2.985158 0.332471 15 8 0 -3.215070 0.547744 0.340938 16 8 0 -0.132030 -5.725487 -1.918599 17 8 0 -3.310197 -3.753072 -2.221846 18 8 0 -6.884147 -1.638822 2.440099 19 8 0 4.114283 1.102430 -0.289537 20 8 0 8.688945 0.521642 2.362396 21 7 0 4.542853 -0.055422 1.623233 22 7 0 9.100547 0.955898 0.170915 23 7 0 -0.476812 6.051623 -2.582015 24 7 0 -2.695356 2.717082 -0.273612 25 7 0 -0.706919 3.360634 -1.135435 26 7 0 -2.721325 6.347481 -2.055280 27 7 0 -4.025608 4.702818 -0.872377 28 6 0 2.501757 -1.833648 -0.274650 29 6 0 2.409925 -0.426757 0.410266 30 6 0 11.463526 0.268216 0.510439 31 6 0 1.042520 -2.229390 -0.564756 32 6 0 10.462607 1.424522 0.392479 33 6 0 5.880668 0.495972 1.837258 34 6 0 -4.345133 -1.496079 -0.284441 35 6 0 6.916252 0.038335 0.791053 36 6 0 3.289011 -1.768631 -1.594820 37 6 0 3.131848 -2.859128 0.685964 38 6 0 -3.628111 1.893883 0.488443 39 6 0 -4.330448 -0.303371 0.650376 40 6 0 -5.080303 1.904418 -0.036012 41 6 0 -5.605728 0.576562 0.534053 42 6 0 3.779023 0.264902 0.550746 43 6 0 8.306816 0.527388 1.195771 44 6 0 -1.608061 5.589155 -2.002188 45 6 0 -2.900884 3.964971 -0.830317 46 6 0 -1.662835 4.333145 -1.363193 47 6 0 -1.352318 2.428755 -0.475831 48 6 0 -3.839817 5.871292 -1.499893 49 1 0 13.789147 -0.209585 0.902991 50 1 0 -1.656054 -3.422075 -3.051071 51 1 0 -3.922041 -5.519295 -0.221141 52 1 0 -7.235947 -0.015860 4.524889 53 1 0 -9.213154 -0.536465 1.496091 54 1 0 2.168358 1.028782 -0.837119 55 1 0 -5.471604 3.763324 -0.132385 56 1 0 4.209537 -0.771027 2.253508 57 1 0 8.751017 0.894190 -0.774820 58 1 0 -0.458410 7.008740 -2.901186 59 1 0 0.392542 5.563376 -2.428104 60 1 0 1.960841 -0.567585 1.403356 61 1 0 11.203282 -0.340158 1.379210 62 1 0 11.431837 -0.352144 -0.390204 63 1 0 0.432639 -2.213048 0.344805 64 1 0 0.604038 -1.556567 -1.303242 65 1 0 10.733029 2.083239 -0.438982 66 1 0 10.470754 2.012455 1.314285 67 1 0 6.222033 0.184756 2.824346 68 1 0 5.812288 1.588416 1.832890 69 1 0 -4.374185 -1.184311 -1.333211 70 1 0 -5.219635 -2.112413 -0.048041 71 1 0 6.938445 -1.058337 0.758316 72 1 0 6.618334 0.404384 -0.194858 73 1 0 2.595520 -2.898506 1.644147 74 1 0 2.907901 -0.968977 -2.237961 75 1 0 3.199039 -2.715796 -2.134131 76 1 0 4.352442 -1.578267 -1.416658 77 1 0 3.093039 -3.859702 0.247427 78 1 0 4.183228 -2.627550 0.887506 79 1 0 -3.612625 2.202561 1.544311 80 1 0 -4.243756 -0.666755 1.680136 81 1 0 -5.015118 1.776576 -1.130904 82 1 0 -6.372869 0.145387 -0.115242 83 1 0 -0.911497 1.501793 -0.135435 84 1 0 -4.714015 6.514211 -1.570705 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0609061 0.0197232 0.0165081 808 basis functions, 1584 primitive gaussians, 808 cartesian basis functions 200 alpha electrons 200 beta electrons nuclear repulsion energy 7367.0146023021 Hartrees. NAtoms= 84 NActive= 84 NUniq= 84 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) (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) (A) (A) (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= 9.98D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -3831.28468306 A.U. after 13 cycles Convg = 0.8098D-08 -V/T = 2.0071 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.015098297 RMS 0.001774901 Step number 35 out of a maximum of 457 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 3.19D-01 RLast= 6.17D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00102 0.00214 0.00232 0.00250 0.00258 Eigenvalues --- 0.00293 0.00344 0.00368 0.00483 0.00629 Eigenvalues --- 0.00729 0.01005 0.01167 0.01319 0.01647 Eigenvalues --- 0.01751 0.01811 0.01900 0.02099 0.02109 Eigenvalues --- 0.02166 0.02221 0.02244 0.02275 0.02311 Eigenvalues --- 0.02331 0.02375 0.02405 0.02442 0.02554 Eigenvalues --- 0.02614 0.02685 0.02865 0.02890 0.02923 Eigenvalues --- 0.03103 0.03133 0.03167 0.03321 0.03486 Eigenvalues --- 0.03886 0.04325 0.04409 0.04464 0.04483 Eigenvalues --- 0.04648 0.04854 0.05021 0.05070 0.05103 Eigenvalues --- 0.05189 0.05243 0.05308 0.05368 0.05393 Eigenvalues --- 0.05431 0.05441 0.05472 0.05483 0.05507 Eigenvalues --- 0.05524 0.05547 0.05557 0.05579 0.05599 Eigenvalues --- 0.05637 0.05723 0.05758 0.05777 0.05821 Eigenvalues --- 0.05876 0.05925 0.06468 0.06538 0.06570 Eigenvalues --- 0.06858 0.07285 0.07708 0.08724 0.08924 Eigenvalues --- 0.08992 0.09783 0.09912 0.10460 0.10873 Eigenvalues --- 0.10980 0.11646 0.11868 0.12625 0.12947 Eigenvalues --- 0.13103 0.13523 0.13577 0.13650 0.13993 Eigenvalues --- 0.14112 0.14142 0.14246 0.14335 0.15110 Eigenvalues --- 0.15368 0.15662 0.15731 0.15803 0.15927 Eigenvalues --- 0.15987 0.15992 0.15995 0.15998 0.16000 Eigenvalues --- 0.16001 0.16008 0.16020 0.16027 0.16043 Eigenvalues --- 0.16054 0.16106 0.16202 0.16274 0.16435 Eigenvalues --- 0.16583 0.16800 0.17148 0.17788 0.17959 Eigenvalues --- 0.18327 0.18987 0.19546 0.20215 0.20574 Eigenvalues --- 0.20748 0.21587 0.21688 0.21800 0.21827 Eigenvalues --- 0.21962 0.21986 0.22064 0.22066 0.22145 Eigenvalues --- 0.22429 0.22562 0.23164 0.23481 0.23907 Eigenvalues --- 0.24071 0.24466 0.24880 0.24917 0.24993 Eigenvalues --- 0.25003 0.25104 0.25143 0.25412 0.25499 Eigenvalues --- 0.25662 0.26014 0.26197 0.26395 0.26544 Eigenvalues --- 0.26858 0.27153 0.27279 0.27700 0.28029 Eigenvalues --- 0.28390 0.29573 0.33580 0.33855 0.33953 Eigenvalues --- 0.34036 0.34129 0.34142 0.34202 0.34217 Eigenvalues --- 0.34280 0.34294 0.34298 0.34344 0.34432 Eigenvalues --- 0.34467 0.34487 0.34543 0.34563 0.34597 Eigenvalues --- 0.34631 0.34673 0.34683 0.35080 0.35178 Eigenvalues --- 0.36166 0.36403 0.36841 0.38662 0.38832 Eigenvalues --- 0.39258 0.39728 0.40763 0.42409 0.42720 Eigenvalues --- 0.43284 0.44089 0.44261 0.45247 0.47717 Eigenvalues --- 0.48297 0.49637 0.50041 0.50346 0.50915 Eigenvalues --- 0.51379 0.51612 0.52238 0.52921 0.53399 Eigenvalues --- 0.55324 0.55561 0.56350 0.58986 0.61095 Eigenvalues --- 0.61175 0.61869 0.63954 0.64566 0.65079 Eigenvalues --- 0.69514 0.70048 0.72716 0.76216 0.76705 Eigenvalues --- 0.77038 0.79189 0.89207 0.92795 0.93331 Eigenvalues --- 0.93677 0.94477 0.97447 0.97664 0.98959 Eigenvalues --- 0.99272 1.00063 1.00588 1.01105 1.02110 Eigenvalues --- 2.046811000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.63335 -0.02626 0.39291 Cosine: 0.909 > 0.840 Length: 1.060 GDIIS step was calculated using 3 of the last 34 vectors. Iteration 1 RMS(Cart)= 0.29398878 RMS(Int)= 0.00973229 Iteration 2 RMS(Cart)= 0.03971184 RMS(Int)= 0.00033039 Iteration 3 RMS(Cart)= 0.00070248 RMS(Int)= 0.00007263 Iteration 4 RMS(Cart)= 0.00000052 RMS(Int)= 0.00007263 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.49062 -0.00004 -0.00028 0.00052 0.00024 3.49086 R2 2.55021 0.00006 0.00011 -0.00028 -0.00017 2.55004 R3 3.15905 0.00187 -0.00913 0.00604 -0.00308 3.15596 R4 2.98523 0.00347 0.00259 0.00569 0.00828 2.99351 R5 3.03145 -0.00072 0.00608 -0.00711 -0.00103 3.03042 R6 2.77796 -0.00022 -0.00006 -0.00033 -0.00039 2.77757 R7 3.06132 -0.00734 0.00390 -0.01118 -0.00729 3.05404 R8 3.00922 -0.00149 0.00228 -0.00232 -0.00003 3.00919 R9 3.02928 0.00123 0.00316 -0.00101 0.00214 3.03143 R10 2.81131 0.00048 -0.00460 0.00395 -0.00065 2.81066 R11 3.02428 0.00205 0.00005 0.00467 0.00472 3.02900 R12 3.03289 0.00226 0.00054 0.00364 0.00417 3.03706 R13 3.04214 0.00114 0.00162 -0.00150 0.00013 3.04227 R14 2.80121 -0.00014 -0.00025 0.00035 0.00010 2.80131 R15 2.74515 0.00120 0.00205 -0.00255 -0.00050 2.74465 R16 2.73583 -0.00112 -0.00034 0.00036 0.00002 2.73585 R17 2.71963 0.00030 0.00308 -0.00464 -0.00156 2.71806 R18 1.85844 0.00407 -0.00612 0.01193 0.00582 1.86426 R19 1.83947 -0.00029 -0.00009 -0.00067 -0.00076 1.83871 R20 1.83612 -0.00003 -0.00006 0.00011 0.00005 1.83617 R21 1.83662 -0.00010 0.00009 -0.00035 -0.00026 1.83636 R22 2.67330 -0.00104 -0.00041 -0.00420 -0.00460 2.66870 R23 1.85210 -0.00150 -0.00027 -0.00021 -0.00048 1.85162 R24 2.62287 0.00094 0.00101 -0.00314 -0.00213 2.62074 R25 1.87061 -0.00115 0.00060 -0.00644 -0.00583 1.86477 R26 2.67545 -0.00150 0.00007 0.00226 0.00233 2.67778 R27 2.71504 0.00040 0.00044 0.00203 0.00247 2.71751 R28 2.32975 -0.00053 -0.00062 0.00054 -0.00008 2.32968 R29 2.31988 -0.00079 -0.00195 0.00213 0.00018 2.32006 R30 2.76417 -0.00114 -0.00368 0.00259 -0.00109 2.76308 R31 2.56075 -0.00110 0.00062 -0.00259 -0.00197 2.55879 R32 1.90894 -0.00013 0.00056 -0.00125 -0.00068 1.90825 R33 2.75402 -0.00048 -0.00096 0.00021 -0.00075 2.75327 R34 2.57998 0.00036 0.00325 -0.00441 -0.00116 2.57882 R35 1.90890 -0.00015 0.00020 0.00005 0.00025 1.90915 R36 2.55623 0.00012 -0.00060 0.00044 -0.00016 2.55608 R37 1.90692 0.00006 -0.00024 0.00023 -0.00001 1.90691 R38 1.90652 0.00011 -0.00032 0.00041 0.00009 1.90661 R39 2.75694 -0.00013 0.00056 -0.00364 -0.00309 2.75385 R40 2.61124 -0.00104 0.00183 -0.00354 -0.00172 2.60951 R41 2.62378 0.00202 0.00141 -0.00225 -0.00083 2.62295 R42 2.61263 -0.00033 0.00043 -0.00189 -0.00145 2.61118 R43 2.47836 -0.00014 0.00016 -0.00112 -0.00095 2.47742 R44 2.54744 0.00004 0.00001 -0.00019 -0.00018 2.54726 R45 2.52562 0.00056 -0.00005 0.00083 0.00080 2.52642 R46 2.54320 -0.00039 0.00012 -0.00040 -0.00028 2.54292 R47 2.53084 -0.00001 -0.00023 0.00067 0.00045 2.53129 R48 2.96204 0.00232 0.00189 -0.00246 -0.00056 2.96148 R49 2.90929 -0.00077 -0.00025 0.00270 0.00245 2.91173 R50 2.90726 0.00001 -0.00008 -0.00021 -0.00029 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-1.14468 0.00008 0.00850 0.08315 0.09165 -1.05303 D36 0.96091 0.00219 0.00880 0.08101 0.08981 1.05072 D37 -1.59566 -0.00003 0.02808 -0.01990 0.00817 -1.58749 D38 2.71207 0.00070 0.02745 -0.02052 0.00694 2.71901 D39 0.58674 0.00046 0.02639 -0.01383 0.01257 0.59931 D40 -1.75508 -0.00189 -0.00339 -0.08568 -0.08909 -1.84416 D41 0.41085 0.00002 -0.00814 -0.06989 -0.07801 0.33284 D42 2.47141 -0.00134 -0.00644 -0.08506 -0.09151 2.37990 D43 1.17878 -0.00117 0.02652 -0.04553 -0.01901 1.15976 D44 -3.08225 -0.00086 0.02606 -0.04386 -0.01780 -3.10005 D45 -0.97670 -0.00060 0.02686 -0.04228 -0.01541 -0.99212 D46 -2.78612 0.00050 -0.00620 0.01360 0.00740 -2.77872 D47 -0.65446 0.00030 -0.00495 0.01424 0.00929 -0.64517 D48 1.40781 -0.00005 -0.00573 0.01374 0.00801 1.41582 D49 2.47715 0.00116 0.00508 -0.02693 -0.02185 2.45530 D50 0.33273 -0.00002 0.00712 -0.01909 -0.01199 0.32074 D51 -1.72184 -0.00020 0.00687 -0.02529 -0.01843 -1.74027 D52 -1.16019 -0.00052 -0.04174 -0.10240 -0.14410 -1.30429 D53 3.01498 -0.00101 -0.05316 -0.08964 -0.14277 2.87221 D54 0.97494 -0.00083 -0.05861 -0.07241 -0.13099 0.84395 D55 1.87686 0.00036 -0.05415 -0.03350 -0.08769 1.78917 D56 -0.23116 -0.00013 -0.06557 -0.02075 -0.08635 -0.31751 D57 -2.27119 0.00005 -0.07101 -0.00352 -0.07458 -2.34577 D58 -0.07541 0.00076 0.00494 0.03015 0.03517 -0.04024 D59 3.09962 0.00054 0.00065 0.02053 0.02123 3.12085 D60 -3.11261 -0.00008 0.01728 -0.03822 -0.02099 -3.13359 D61 0.06242 -0.00030 0.01299 -0.04784 -0.03492 0.02750 D62 1.42244 0.00002 0.00137 0.00517 0.00655 1.42898 D63 -2.72934 0.00004 0.00201 0.00665 0.00867 -2.72067 D64 -0.68816 0.00008 0.00230 0.00748 0.00978 -0.67838 D65 -1.65459 -0.00004 0.00954 0.01355 0.02308 -1.63151 D66 0.47683 -0.00003 0.01018 0.01503 0.02519 0.50202 D67 2.51800 0.00002 0.01046 0.01586 0.02631 2.54431 D68 0.01035 0.00044 0.00238 0.03369 0.03598 0.04633 D69 -3.11818 0.00003 -0.03530 0.05880 0.02361 -3.09457 D70 3.08749 0.00048 -0.00582 0.02509 0.01915 3.10665 D71 -0.04104 0.00007 -0.04350 0.05021 0.00679 -0.03425 D72 0.17337 0.00000 -0.01273 -0.00357 -0.01629 0.15708 D73 -2.98486 -0.00008 -0.01070 -0.00580 -0.01649 -3.00135 D74 2.97891 0.00011 0.01123 0.00741 0.01864 2.99756 D75 -0.17932 0.00002 0.01326 0.00518 0.01844 -0.16088 D76 2.70350 -0.00110 -0.01685 -0.05490 -0.07176 2.63174 D77 0.69224 -0.00072 -0.01804 -0.05283 -0.07088 0.62136 D78 -1.47095 -0.00060 -0.01707 -0.05495 -0.07202 -1.54297 D79 -0.54886 -0.00071 -0.03688 -0.00193 -0.03880 -0.58766 D80 -2.56011 -0.00033 -0.03807 0.00014 -0.03792 -2.59803 D81 1.55988 -0.00022 -0.03709 -0.00198 -0.03906 1.52082 D82 -0.06798 -0.00029 -0.01505 0.02943 0.01434 -0.05364 D83 3.07165 -0.00012 -0.01391 0.02435 0.01041 3.08206 D84 -3.11563 -0.00088 0.00201 -0.01585 -0.01383 -3.12945 D85 0.02401 -0.00072 0.00315 -0.02093 -0.01776 0.00624 D86 -3.08085 0.00087 0.01206 -0.01817 -0.00617 -3.08702 D87 0.08939 0.00007 0.01281 -0.03757 -0.02474 0.06465 D88 -0.02908 0.00092 -0.00408 0.02445 0.02037 -0.00871 D89 3.14117 0.00012 -0.00333 0.00505 0.00180 -3.14022 D90 3.12533 0.00035 0.00041 0.00529 0.00570 3.13103 D91 -0.00372 0.00018 -0.00090 0.00192 0.00104 -0.00268 D92 0.02022 -0.00069 0.00308 -0.01628 -0.01322 0.00701 D93 3.13225 0.00011 0.00232 0.00340 0.00583 3.13808 D94 3.12142 -0.00030 0.00232 -0.00664 -0.00431 3.11710 D95 -0.00403 -0.00022 0.00035 -0.00448 -0.00413 -0.00816 D96 -0.00029 0.00035 -0.00189 0.01153 0.00964 0.00935 D97 -3.13645 -0.00017 -0.00159 -0.01304 -0.01462 3.13212 D98 3.14019 -0.00006 0.00158 -0.00544 -0.00385 3.13633 D99 0.00092 -0.00026 0.00023 0.00060 0.00083 0.00176 D100 0.00190 -0.00011 0.00156 -0.00928 -0.00772 -0.00582 D101 3.13805 0.00041 0.00127 0.01528 0.01655 -3.12858 D102 -0.85025 0.00034 0.00166 -0.04702 -0.04536 -0.89561 D103 -2.95789 0.00062 0.00666 -0.04795 -0.04128 -2.99917 D104 1.20625 0.00005 0.00429 -0.04996 -0.04571 1.16054 D105 1.21774 0.00010 0.00126 -0.04884 -0.04756 1.17019 D106 -0.88990 0.00038 0.00626 -0.04978 -0.04348 -0.93338 D107 -3.00895 -0.00019 0.00389 -0.05178 -0.04790 -3.05685 D108 -2.90850 -0.00003 0.00010 -0.04819 -0.04809 -2.95658 D109 1.26705 0.00025 0.00510 -0.04912 -0.04401 1.22304 D110 -0.85200 -0.00032 0.00273 -0.05113 -0.04844 -0.90044 D111 -3.04585 0.00030 0.01652 -0.03966 -0.02313 -3.06898 D112 -0.97602 0.00097 0.01747 -0.03634 -0.01888 -0.99489 D113 1.14796 -0.00059 0.01656 -0.04104 -0.02447 1.12349 D114 1.14582 0.00022 0.01677 -0.03131 -0.01452 1.13130 D115 -3.06752 0.00088 0.01772 -0.02798 -0.01027 -3.07780 D116 -0.94354 -0.00068 0.01681 -0.03268 -0.01587 -0.95941 D117 -0.97686 0.00059 0.01553 -0.02752 -0.01198 -0.98885 D118 1.09297 0.00125 0.01648 -0.02420 -0.00774 1.08524 D119 -3.06623 -0.00031 0.01557 -0.02889 -0.01333 -3.07956 D120 -0.88498 0.00054 -0.00544 -0.03152 -0.03695 -0.92193 D121 -2.97770 0.00069 -0.00415 -0.03213 -0.03627 -3.01397 D122 1.21205 0.00073 -0.00479 -0.02972 -0.03451 1.17754 D123 1.13434 -0.00081 -0.00471 -0.03846 -0.04317 1.09117 D124 -0.95837 -0.00067 -0.00342 -0.03907 -0.04249 -1.00087 D125 -3.05182 -0.00062 -0.00406 -0.03667 -0.04073 -3.09254 D126 -3.03893 -0.00019 -0.00278 -0.04178 -0.04457 -3.08349 D127 1.15154 -0.00004 -0.00149 -0.04239 -0.04389 1.10765 D128 -0.94190 -0.00000 -0.00213 -0.03999 -0.04212 -0.98402 D129 0.95114 -0.00066 -0.00277 -0.03456 -0.03733 0.91381 D130 3.03266 -0.00071 -0.00281 -0.03753 -0.04034 2.99232 D131 -1.16770 -0.00071 -0.00165 -0.04066 -0.04231 -1.21000 D132 -1.05717 0.00043 -0.00395 -0.03550 -0.03946 -1.09663 D133 1.02435 0.00038 -0.00399 -0.03847 -0.04247 0.98188 D134 3.10718 0.00038 -0.00283 -0.04160 -0.04444 3.06274 D135 3.11611 0.00011 -0.00448 -0.03582 -0.04029 3.07582 D136 -1.08556 0.00006 -0.00451 -0.03879 -0.04330 -1.12886 D137 0.99727 0.00006 -0.00336 -0.04192 -0.04527 0.95200 D138 -0.44485 -0.00109 -0.00471 0.02194 0.01729 -0.42756 D139 2.66474 -0.00089 -0.00063 0.03125 0.03067 2.69541 D140 1.70359 0.00016 -0.00607 0.02183 0.01575 1.71934 D141 -1.47000 0.00036 -0.00199 0.03114 0.02913 -1.44087 D142 -2.48129 0.00045 -0.00473 0.03159 0.02683 -2.45446 D143 0.62830 0.00064 -0.00064 0.04090 0.04021 0.66850 D144 3.10240 -0.00000 -0.00201 0.00220 0.00018 3.10258 D145 0.99644 -0.00004 -0.00310 0.00003 -0.00306 0.99337 D146 -1.08706 -0.00003 -0.00277 -0.00083 -0.00360 -1.09067 D147 -1.09033 -0.00004 -0.00189 0.00141 -0.00048 -1.09081 D148 3.08689 -0.00008 -0.00297 -0.00075 -0.00372 3.08317 D149 1.00340 -0.00007 -0.00265 -0.00161 -0.00426 0.99913 D150 1.00516 -0.00001 -0.00220 0.00084 -0.00137 1.00379 D151 -1.10081 -0.00005 -0.00328 -0.00133 -0.00461 -1.10541 D152 3.09888 -0.00004 -0.00296 -0.00219 -0.00515 3.09373 D153 -3.02282 0.00001 -0.03807 0.07418 0.03612 -2.98670 D154 -0.95929 -0.00005 -0.03960 0.07075 0.03116 -0.92813 D155 1.10515 -0.00014 -0.03343 0.05702 0.02345 1.12860 D156 -0.91961 0.00006 -0.03034 0.06258 0.03223 -0.88738 D157 1.14391 0.00000 -0.03188 0.05915 0.02728 1.17119 D158 -3.07483 -0.00008 -0.02570 0.04542 0.01956 -3.05527 D159 1.13520 0.00028 -0.02536 0.06268 0.03746 1.17267 D160 -3.08445 0.00023 -0.02689 0.05925 0.03251 -3.05194 D161 -1.02001 0.00014 -0.02072 0.04552 0.02479 -0.99522 D162 1.10003 -0.00313 0.00269 -0.03299 -0.03030 1.06973 D163 -3.10662 -0.00293 0.00152 -0.03895 -0.03743 3.13914 D164 -0.99575 -0.00169 0.00190 -0.03186 -0.02996 -1.02571 D165 -0.99018 0.00001 0.00334 -0.02843 -0.02510 -1.01528 D166 1.08635 0.00021 0.00217 -0.03440 -0.03222 1.05413 D167 -3.08597 0.00144 0.00255 -0.02730 -0.02475 -3.11072 D168 -3.11264 -0.00140 0.00498 -0.03118 -0.02620 -3.13884 D169 -1.03611 -0.00119 0.00381 -0.03714 -0.03332 -1.06943 D170 1.07476 0.00004 0.00419 -0.03005 -0.02586 1.04890 D171 0.69105 -0.00050 0.10730 0.11030 0.21750 0.90855 D172 -2.46360 -0.00007 0.14466 0.08516 0.22986 -2.23374 D173 -1.38637 -0.00051 0.10998 0.09927 0.20941 -1.17696 D174 1.74217 -0.00009 0.14735 0.07413 0.22177 1.96394 D175 2.81451 0.00040 0.09518 0.15381 0.24873 3.06323 D176 -0.34014 0.00083 0.13255 0.12866 0.26108 -0.07906 D177 2.82756 -0.00013 0.00183 -0.00586 -0.00403 2.82353 D178 0.69784 -0.00038 0.00073 -0.00377 -0.00304 0.69479 D179 -1.24314 -0.00011 0.00039 -0.00402 -0.00364 -1.24678 D180 -1.41451 -0.00055 0.00380 -0.00716 -0.00335 -1.41786 D181 2.73895 -0.00079 0.00270 -0.00507 -0.00237 2.73659 D182 0.79798 -0.00053 0.00236 -0.00532 -0.00296 0.79501 D183 0.74682 -0.00026 0.00260 -0.00524 -0.00264 0.74418 D184 -1.38290 -0.00051 0.00150 -0.00315 -0.00165 -1.38456 D185 2.95930 -0.00024 0.00115 -0.00340 -0.00225 2.95706 D186 -1.91541 -0.00040 -0.00693 0.01952 0.01259 -1.90282 D187 0.12261 -0.00013 -0.00671 0.01768 0.01097 0.13358 D188 2.22734 -0.00050 -0.00428 0.01124 0.00695 2.23429 D189 2.25785 0.00104 -0.00512 0.02598 0.02086 2.27871 D190 -1.98731 0.00131 -0.00489 0.02414 0.01924 -1.96808 D191 0.11741 0.00094 -0.00247 0.01770 0.01522 0.13263 D192 0.14916 -0.00027 -0.00655 0.02065 0.01411 0.16327 D193 2.18718 0.00001 -0.00633 0.01882 0.01249 2.19967 D194 -1.99128 -0.00037 -0.00391 0.01238 0.00847 -1.98281 D195 -0.61723 0.00045 0.00816 -0.01469 -0.00654 -0.62376 D196 -2.66320 0.00059 0.00626 -0.01574 -0.00948 -2.67268 D197 1.48854 0.00059 0.00613 -0.01465 -0.00852 1.48002 D198 1.56556 0.00025 0.00561 -0.00875 -0.00315 1.56241 D199 -0.48041 0.00039 0.00372 -0.00980 -0.00608 -0.48650 D200 -2.61186 0.00039 0.00358 -0.00871 -0.00513 -2.61699 D201 -2.78253 -0.00024 0.00771 -0.01668 -0.00897 -2.79150 D202 1.45468 -0.00009 0.00581 -0.01772 -0.01191 1.44277 D203 -0.67676 -0.00009 0.00568 -0.01663 -0.01095 -0.68771 D204 0.03601 -0.00019 -0.00225 -0.00396 -0.00620 0.02981 D205 -3.11860 -0.00001 -0.00090 -0.00046 -0.00136 -3.11996 D206 -3.12228 -0.00027 -0.00022 -0.00620 -0.00641 -3.12869 D207 0.00629 -0.00009 0.00114 -0.00270 -0.00157 0.00473 D208 -0.01335 0.00034 -0.00151 0.01247 0.01094 -0.00241 D209 3.13857 0.00020 -0.00257 0.00968 0.00710 -3.13752 D210 3.12637 0.00050 -0.00042 0.00762 0.00718 3.13355 D211 -0.00490 0.00035 -0.00149 0.00482 0.00334 -0.00156 Item Value Threshold Converged? Maximum Force 0.015098 0.002500 NO RMS Force 0.001775 0.001667 NO Maximum Displacement 1.345698 0.010000 NO RMS Displacement 0.307953 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H36N7O16P3S)] Deg. of freedom 246 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 13.001357 0.988254 0.838278 2 15 0 -0.423112 -4.157989 -1.958324 3 15 0 -3.072285 -3.663512 -0.808688 4 15 0 -6.897556 0.023654 2.864208 5 8 0 -1.491765 -3.978392 -0.687559 6 8 0 0.891032 -3.512743 -1.353302 7 8 0 -3.164094 -2.297969 0.005301 8 8 0 -5.818124 0.969817 2.150897 9 8 0 -0.949767 -3.088156 -3.030575 10 8 0 -3.778383 -4.709105 0.182017 11 8 0 -7.042300 0.714202 4.308199 12 8 0 -8.251654 0.453454 2.106935 13 8 0 1.427540 0.464536 -0.313868 14 8 0 -5.607394 3.057147 0.513665 15 8 0 -3.076075 0.496754 0.354041 16 8 0 -0.269789 -5.557680 -2.379927 17 8 0 -3.575421 -3.663745 -2.208338 18 8 0 -6.593168 -1.427113 2.873860 19 8 0 3.934237 1.162332 -0.174720 20 8 0 8.596702 0.148579 2.541370 21 7 0 4.379359 -0.164279 1.619992 22 7 0 8.923783 1.035533 0.474947 23 7 0 -0.483922 5.689510 -3.194495 24 7 0 -2.528838 2.607337 -0.421210 25 7 0 -0.618921 3.133546 -1.509450 26 7 0 -2.673871 6.064476 -2.513327 27 7 0 -3.890455 4.548324 -1.088082 28 6 0 2.361504 -1.807531 -0.425476 29 6 0 2.256328 -0.457171 0.362827 30 6 0 11.301110 0.327976 0.545608 31 6 0 0.901611 -2.212379 -0.706449 32 6 0 10.290591 1.464824 0.740073 33 6 0 5.692730 0.405876 1.916450 34 6 0 -4.368752 -1.499367 -0.078415 35 6 0 6.788367 -0.059019 0.947945 36 6 0 3.111149 -1.616506 -1.755107 37 6 0 3.041022 -2.895905 0.427566 38 6 0 -3.407300 1.869019 0.477033 39 6 0 -4.190277 -0.286721 0.815233 40 6 0 -4.908449 1.927516 0.115269 41 6 0 -5.425290 0.651956 0.804250 42 6 0 3.610738 0.245488 0.583282 43 6 0 8.179145 0.376522 1.409560 44 6 0 -1.566658 5.296174 -2.485593 45 6 0 -2.771925 3.800363 -1.072722 46 6 0 -1.579135 4.100756 -1.737050 47 6 0 -1.216520 2.271130 -0.723437 48 6 0 -3.748285 5.652812 -1.832498 49 1 0 13.642077 -0.195161 0.738500 50 1 0 -1.874774 -3.300912 -3.299515 51 1 0 -3.987388 -5.545398 -0.269272 52 1 0 -6.523099 0.228113 4.970218 53 1 0 -8.955650 -0.200098 2.253810 54 1 0 2.040540 1.122754 -0.702529 55 1 0 -5.224907 3.799851 -0.011558 56 1 0 4.049125 -0.927610 2.192683 57 1 0 8.542244 1.169310 -0.450901 58 1 0 -0.486791 6.609173 -3.609800 59 1 0 0.388575 5.194847 -3.084917 60 1 0 1.792332 -0.669499 1.337704 61 1 0 11.083130 -0.466745 1.262272 62 1 0 11.231949 -0.071773 -0.470671 63 1 0 0.328361 -2.291876 0.223523 64 1 0 0.422447 -1.483930 -1.361957 65 1 0 10.520619 2.303037 0.074262 66 1 0 10.335539 1.822335 1.771871 67 1 0 5.969862 0.110361 2.930772 68 1 0 5.602240 1.496091 1.902995 69 1 0 -4.527039 -1.206605 -1.120820 70 1 0 -5.221301 -2.083184 0.283585 71 1 0 6.797736 -1.155706 0.910370 72 1 0 6.572704 0.304225 -0.062512 73 1 0 2.559034 -2.999936 1.409345 74 1 0 2.668706 -0.804145 -2.340440 75 1 0 3.062615 -2.533372 -2.348916 76 1 0 4.166497 -1.376135 -1.586117 77 1 0 2.970954 -3.864402 -0.073812 78 1 0 4.103826 -2.682678 0.581942 79 1 0 -3.259839 2.224016 1.507919 80 1 0 -4.003748 -0.625037 1.839989 81 1 0 -4.965221 1.749061 -0.972424 82 1 0 -6.281748 0.237199 0.264614 83 1 0 -0.765338 1.369187 -0.336907 84 1 0 -4.614470 6.308950 -1.876392 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0595022 0.0201957 0.0173881 808 basis functions, 1584 primitive gaussians, 808 cartesian basis functions 200 alpha electrons 200 beta electrons nuclear repulsion energy 7414.0549529298 Hartrees. NAtoms= 84 NActive= 84 NUniq= 84 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) (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) (A) (A) (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= 9.98D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -3831.28556364 A.U. after 13 cycles Convg = 0.8147D-08 -V/T = 2.0071 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.010392778 RMS 0.001047486 Step number 36 out of a maximum of 457 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 4.05D-01 RLast= 8.26D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00148 0.00219 0.00232 0.00250 0.00255 Eigenvalues --- 0.00304 0.00344 0.00359 0.00485 0.00630 Eigenvalues --- 0.00728 0.01007 0.01163 0.01355 0.01628 Eigenvalues --- 0.01748 0.01824 0.01901 0.02093 0.02105 Eigenvalues --- 0.02163 0.02215 0.02226 0.02278 0.02319 Eigenvalues --- 0.02334 0.02371 0.02405 0.02428 0.02538 Eigenvalues --- 0.02597 0.02690 0.02866 0.02904 0.02905 Eigenvalues --- 0.03079 0.03104 0.03181 0.03323 0.03493 Eigenvalues --- 0.03924 0.04376 0.04386 0.04421 0.04481 Eigenvalues --- 0.04502 0.04842 0.05021 0.05066 0.05093 Eigenvalues --- 0.05149 0.05233 0.05299 0.05371 0.05393 Eigenvalues --- 0.05434 0.05438 0.05477 0.05493 0.05503 Eigenvalues --- 0.05512 0.05528 0.05535 0.05555 0.05587 Eigenvalues --- 0.05623 0.05711 0.05759 0.05775 0.05797 Eigenvalues --- 0.05863 0.05939 0.06447 0.06526 0.06562 Eigenvalues --- 0.06897 0.07270 0.07676 0.08948 0.09033 Eigenvalues --- 0.09467 0.09763 0.09924 0.10423 0.10875 Eigenvalues --- 0.11037 0.11650 0.11900 0.12898 0.12938 Eigenvalues --- 0.13145 0.13523 0.13592 0.13637 0.14001 Eigenvalues --- 0.14071 0.14150 0.14254 0.14334 0.15221 Eigenvalues --- 0.15413 0.15670 0.15748 0.15829 0.15976 Eigenvalues --- 0.15988 0.15994 0.15999 0.16000 0.16001 Eigenvalues --- 0.16005 0.16013 0.16027 0.16033 0.16042 Eigenvalues --- 0.16066 0.16114 0.16211 0.16273 0.16393 Eigenvalues --- 0.16505 0.17019 0.17460 0.17923 0.17989 Eigenvalues --- 0.18576 0.19137 0.19602 0.20275 0.20654 Eigenvalues --- 0.20775 0.21595 0.21726 0.21798 0.21814 Eigenvalues --- 0.21904 0.21987 0.22032 0.22069 0.22228 Eigenvalues --- 0.22383 0.22521 0.23172 0.23645 0.23928 Eigenvalues --- 0.24081 0.24467 0.24878 0.24912 0.24994 Eigenvalues --- 0.25003 0.25082 0.25115 0.25468 0.25525 Eigenvalues --- 0.25799 0.26031 0.26368 0.26468 0.26639 Eigenvalues --- 0.26896 0.27013 0.27392 0.27784 0.28025 Eigenvalues --- 0.28266 0.29578 0.33575 0.33859 0.33952 Eigenvalues --- 0.34052 0.34129 0.34143 0.34203 0.34208 Eigenvalues --- 0.34285 0.34296 0.34303 0.34349 0.34431 Eigenvalues --- 0.34467 0.34487 0.34543 0.34566 0.34585 Eigenvalues --- 0.34664 0.34672 0.34704 0.35099 0.35208 Eigenvalues --- 0.36170 0.36454 0.36933 0.38570 0.38871 Eigenvalues --- 0.39229 0.39809 0.40888 0.42162 0.42699 Eigenvalues --- 0.43246 0.44086 0.44265 0.45276 0.47594 Eigenvalues --- 0.48035 0.49617 0.49900 0.50216 0.50871 Eigenvalues --- 0.51411 0.51639 0.52047 0.52914 0.53399 Eigenvalues --- 0.55298 0.55544 0.56338 0.59001 0.61095 Eigenvalues --- 0.61175 0.61875 0.63950 0.64558 0.65159 Eigenvalues --- 0.69603 0.69991 0.72046 0.76422 0.76718 Eigenvalues --- 0.77039 0.79073 0.89135 0.92920 0.93330 Eigenvalues --- 0.93648 0.94460 0.96995 0.97647 0.98949 Eigenvalues --- 0.99253 1.00076 1.00605 1.01122 1.02133 Eigenvalues --- 1.874691000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.830 < 0.840 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 0.63936 0.36064 Cosine: 0.974 > 0.970 Length: 1.027 GDIIS step was calculated using 2 of the last 35 vectors. Iteration 1 RMS(Cart)= 0.25399532 RMS(Int)= 0.01249307 Iteration 2 RMS(Cart)= 0.04522659 RMS(Int)= 0.00110926 Iteration 3 RMS(Cart)= 0.00165909 RMS(Int)= 0.00006391 Iteration 4 RMS(Cart)= 0.00000206 RMS(Int)= 0.00006390 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006390 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.49086 -0.00012 -0.00009 -0.00036 -0.00045 3.49042 R2 2.55004 0.00009 0.00006 0.00031 0.00037 2.55041 R3 3.15596 -0.00269 0.00111 0.00734 0.00845 3.16442 R4 2.99351 0.00039 -0.00299 0.00613 0.00315 2.99666 R5 3.03042 -0.00049 0.00037 -0.00015 0.00022 3.03065 R6 2.77757 -0.00002 0.00014 -0.00076 -0.00062 2.77695 R7 3.05404 -0.00578 0.00263 -0.00984 -0.00721 3.04683 R8 3.00919 -0.00028 0.00001 -0.00093 -0.00092 3.00827 R9 3.03143 0.00099 -0.00077 0.00288 0.00211 3.03353 R10 2.81066 -0.00056 0.00023 0.00153 0.00177 2.81242 R11 3.02900 0.00055 -0.00170 0.00206 0.00036 3.02936 R12 3.03706 0.00093 -0.00150 0.00356 0.00206 3.03912 R13 3.04227 0.00060 -0.00005 0.00490 0.00485 3.04712 R14 2.80131 -0.00012 -0.00003 -0.00046 -0.00049 2.80081 R15 2.74465 0.00097 0.00018 0.00449 0.00467 2.74931 R16 2.73585 -0.00072 -0.00001 0.00183 0.00182 2.73767 R17 2.71806 0.00116 0.00056 0.00162 0.00218 2.72024 R18 1.86426 -0.00288 -0.00210 0.00410 0.00200 1.86626 R19 1.83871 -0.00018 0.00028 -0.00043 -0.00016 1.83855 R20 1.83617 -0.00007 -0.00002 0.00004 0.00002 1.83619 R21 1.83636 0.00006 0.00009 -0.00008 0.00002 1.83637 R22 2.66870 0.00184 0.00166 -0.00362 -0.00196 2.66674 R23 1.85162 0.00054 0.00017 0.00065 0.00082 1.85244 R24 2.62074 0.00034 0.00077 -0.00015 0.00062 2.62136 R25 1.86477 0.00107 0.00210 -0.00266 -0.00055 1.86422 R26 2.67778 -0.00046 -0.00084 -0.00068 -0.00147 2.67631 R27 2.71751 -0.00035 -0.00089 -0.00001 -0.00095 2.71657 R28 2.32968 -0.00028 0.00003 -0.00019 -0.00016 2.32952 R29 2.32006 -0.00161 -0.00007 -0.00042 -0.00049 2.31957 R30 2.76308 -0.00157 0.00039 -0.00371 -0.00332 2.75976 R31 2.55879 -0.00147 0.00071 -0.00387 -0.00316 2.55562 R32 1.90825 0.00033 0.00025 -0.00076 -0.00051 1.90774 R33 2.75327 -0.00026 0.00027 -0.00262 -0.00235 2.75091 R34 2.57882 0.00135 0.00042 -0.00015 0.00027 2.57909 R35 1.90915 -0.00045 -0.00009 -0.00013 -0.00022 1.90893 R36 2.55608 -0.00012 0.00006 0.00047 0.00052 2.55660 R37 1.90691 -0.00010 0.00000 0.00004 0.00005 1.90695 R38 1.90661 -0.00014 -0.00003 0.00011 0.00008 1.90669 R39 2.75385 0.00037 0.00111 -0.00060 0.00051 2.75436 R40 2.60951 0.00057 0.00062 0.00061 0.00127 2.61079 R41 2.62295 0.00161 0.00030 0.00227 0.00261 2.62555 R42 2.61118 0.00035 0.00052 -0.00078 -0.00031 2.61087 R43 2.47742 0.00029 0.00034 -0.00022 0.00011 2.47752 R44 2.54726 0.00019 0.00006 0.00003 0.00009 2.54736 R45 2.52642 -0.00005 -0.00029 0.00054 0.00024 2.52666 R46 2.54292 -0.00008 0.00010 -0.00052 -0.00042 2.54251 R47 2.53129 -0.00027 -0.00016 0.00003 -0.00013 2.53116 R48 2.96148 -0.00001 0.00020 0.00285 0.00306 2.96454 R49 2.91173 -0.00107 -0.00088 0.00029 -0.00060 2.91114 R50 2.90697 0.00023 0.00010 0.00101 0.00111 2.90808 R51 2.91164 -0.00073 -0.00057 -0.00033 -0.00090 2.91074 R52 2.91334 0.00023 -0.00093 0.00277 0.00185 2.91519 R53 2.07935 0.00012 -0.00094 0.00166 0.00072 2.08007 R54 2.89775 0.00023 0.00031 0.00004 0.00035 2.89810 R55 2.06379 0.00015 -0.00003 0.00055 0.00052 2.06431 R56 2.06785 -0.00001 -0.00012 0.00020 0.00008 2.06793 R57 2.06990 0.00006 -0.00008 -0.00031 -0.00039 2.06951 R58 2.06139 -0.00020 0.00012 -0.00201 -0.00189 2.05949 R59 2.06907 -0.00008 -0.00014 0.00018 0.00003 2.06911 R60 2.06529 0.00018 0.00032 0.00004 0.00036 2.06565 R61 2.89970 -0.00027 0.00484 -0.00619 -0.00134 2.89835 R62 2.06403 0.00023 -0.00164 0.00176 0.00012 2.06415 R63 2.06745 0.00014 0.00037 -0.00018 0.00019 2.06763 R64 2.86652 -0.00036 -0.00097 0.00094 -0.00003 2.86649 R65 2.06782 0.00009 0.00018 0.00006 0.00024 2.06807 R66 2.06899 0.00019 0.00055 -0.00113 -0.00057 2.06842 R67 2.88890 -0.00105 -0.00009 -0.00426 -0.00435 2.88455 R68 2.07373 0.00004 0.00001 0.00030 0.00031 2.07404 R69 2.06964 -0.00032 -0.00147 0.00032 -0.00115 2.06849 R70 2.06863 -0.00007 0.00001 -0.00003 -0.00003 2.06860 R71 2.06630 0.00027 0.00014 0.00078 0.00093 2.06723 R72 2.07017 -0.00022 -0.00038 0.00082 0.00043 2.07061 R73 2.07614 0.00016 0.00009 -0.00034 -0.00025 2.07589 R74 2.06515 0.00015 0.00022 -0.00071 -0.00049 2.06465 R75 2.06910 0.00000 0.00025 -0.00051 -0.00026 2.06884 R76 2.92007 0.00091 -0.00082 0.00436 0.00362 2.92369 R77 2.07912 0.00004 -0.00004 0.00107 0.00103 2.08016 R78 2.93151 -0.00059 0.00168 -0.00109 0.00050 2.93201 R79 2.06955 0.00012 0.00018 0.00020 0.00038 2.06993 R80 2.90850 0.00059 -0.00102 0.00708 0.00606 2.91456 R81 2.08568 0.00027 0.00038 -0.00035 0.00003 2.08572 R82 2.06729 -0.00019 -0.00023 0.00020 -0.00004 2.06725 R83 2.66545 -0.00012 -0.00015 -0.00006 -0.00021 2.66524 R84 2.64178 -0.00032 -0.00050 0.00020 -0.00030 2.64148 R85 2.04097 0.00081 0.00094 -0.00101 -0.00007 2.04090 R86 2.05513 -0.00001 -0.00004 0.00002 -0.00003 2.05511 A1 1.68287 0.00007 0.00001 0.00027 0.00028 1.68316 A2 1.76850 0.00114 0.00724 -0.01412 -0.00695 1.76155 A3 1.79967 -0.00204 0.00345 -0.00414 -0.00081 1.79886 A4 1.96862 -0.00033 -0.00833 0.00498 -0.00331 1.96531 A5 1.82976 -0.00538 -0.01109 -0.00443 -0.01555 1.81421 A6 1.99424 0.00413 0.00546 0.00846 0.01390 2.00815 A7 2.06890 0.00173 0.00371 0.00505 0.00876 2.07767 A8 1.75702 -0.00317 0.00228 -0.01177 -0.00956 1.74747 A9 1.83091 0.00194 -0.00078 0.01546 0.01470 1.84560 A10 1.98376 -0.00099 0.00041 -0.01080 -0.01042 1.97334 A11 1.79043 -0.00033 -0.00351 0.01156 0.00806 1.79850 A12 2.05067 0.00202 0.00151 -0.00206 -0.00061 2.05006 A13 2.01770 0.00026 -0.00012 -0.00039 -0.00049 2.01721 A14 1.77916 0.00000 0.00035 -0.00122 -0.00087 1.77829 A15 1.77165 0.00006 -0.00107 -0.00360 -0.00467 1.76698 A16 2.02898 -0.00006 0.00036 0.00662 0.00698 2.03595 A17 1.80510 0.00001 0.00076 0.00373 0.00449 1.80960 A18 2.01878 -0.00002 -0.00064 -0.00265 -0.00329 2.01549 A19 2.02311 0.00002 0.00025 -0.00297 -0.00271 2.02040 A20 2.20150 -0.01039 -0.01617 -0.00806 -0.02423 2.17727 A21 2.14222 -0.00619 0.00353 -0.01809 -0.01456 2.12767 A22 2.08455 0.00227 -0.00097 -0.00327 -0.00423 2.08032 A23 2.06023 -0.00080 0.00273 -0.00490 -0.00216 2.05807 A24 1.92446 -0.00044 -0.00150 0.00153 0.00003 1.92449 A25 1.94801 -0.00053 0.00059 -0.00021 0.00039 1.94839 A26 1.92739 -0.00016 0.00040 -0.00158 -0.00118 1.92621 A27 1.93767 -0.00018 0.00066 -0.00120 -0.00054 1.93713 A28 1.83522 0.00155 0.00626 -0.00625 0.00002 1.83524 A29 1.83880 0.00006 -0.00218 0.01271 0.01054 1.84934 A30 1.89512 0.00007 -0.00165 -0.00264 -0.00464 1.89048 A31 2.14971 -0.00314 -0.00210 -0.01079 -0.01275 2.13696 A32 2.06409 0.00195 0.00164 0.00614 0.00793 2.07201 A33 2.06842 0.00120 -0.00085 0.00590 0.00520 2.07361 A34 2.12887 -0.00005 0.00025 0.00243 0.00241 2.13128 A35 2.07377 -0.00010 0.00137 0.00030 0.00139 2.07517 A36 2.07774 0.00016 -0.00126 -0.00001 -0.00155 2.07620 A37 2.06968 -0.00003 -0.00137 -0.00251 -0.00413 2.06556 A38 2.08602 0.00001 -0.00122 -0.00287 -0.00433 2.08170 A39 2.08747 0.00002 -0.00101 -0.00347 -0.00473 2.08274 A40 2.24262 -0.00101 0.00116 -0.00874 -0.00784 2.23477 A41 2.19129 0.00101 -0.00181 0.00683 0.00470 2.19599 A42 1.84728 -0.00003 -0.00009 0.00003 -0.00014 1.84714 A43 1.81569 0.00045 -0.00002 0.00187 0.00185 1.81755 A44 2.06478 0.00001 0.00008 -0.00037 -0.00030 2.06448 A45 1.95674 0.00024 0.00024 0.00082 0.00107 1.95781 A46 1.82817 -0.00021 0.00112 -0.00246 -0.00134 1.82683 A47 1.93959 0.00031 0.00253 -0.00063 0.00189 1.94148 A48 1.93882 -0.00035 -0.00411 0.00612 0.00201 1.94083 A49 1.91424 -0.00020 -0.00097 -0.00066 -0.00163 1.91262 A50 1.91051 0.00034 0.00037 0.00019 0.00056 1.91108 A51 1.92980 0.00008 0.00105 -0.00257 -0.00153 1.92827 A52 1.93985 0.00023 0.00144 -0.00023 0.00119 1.94104 A53 1.86151 0.00086 0.00351 -0.00636 -0.00286 1.85865 A54 1.87864 0.00011 0.00017 0.00441 0.00459 1.88323 A55 1.98854 -0.00119 -0.00585 0.00907 0.00323 1.99176 A56 1.88356 -0.00009 -0.00148 -0.00188 -0.00336 1.88020 A57 1.90892 0.00014 0.00254 -0.00520 -0.00263 1.90629 A58 1.89806 0.00007 -0.00001 0.00064 0.00063 1.89869 A59 1.91754 -0.00015 0.00004 -0.00094 -0.00090 1.91664 A60 1.91335 -0.00004 -0.00012 -0.00016 -0.00028 1.91306 A61 1.90154 0.00019 0.00034 0.00112 0.00146 1.90300 A62 1.92513 -0.00005 -0.00067 0.00074 0.00008 1.92521 A63 1.90816 -0.00003 0.00042 -0.00139 -0.00097 1.90719 A64 1.90007 0.00154 -0.00345 0.00812 0.00467 1.90475 A65 1.88529 -0.00084 -0.00087 0.00009 -0.00079 1.88450 A66 1.90398 -0.00008 0.00142 -0.00217 -0.00074 1.90324 A67 1.93918 0.00025 0.00285 -0.00407 -0.00122 1.93797 A68 1.92870 -0.00098 -0.00013 -0.00141 -0.00154 1.92716 A69 1.90580 0.00011 0.00014 -0.00050 -0.00036 1.90544 A70 1.95702 -0.00007 0.00096 -0.00293 -0.00197 1.95505 A71 1.88810 -0.00011 -0.00118 0.00210 0.00092 1.88901 A72 1.88259 0.00010 0.00049 0.00082 0.00131 1.88390 A73 1.93051 0.00005 -0.00045 -0.00010 -0.00055 1.92995 A74 1.91255 0.00006 0.00020 0.00045 0.00065 1.91320 A75 1.89128 -0.00004 -0.00003 -0.00023 -0.00026 1.89102 A76 1.97714 -0.00040 0.00313 -0.00275 0.00037 1.97750 A77 1.88672 -0.00007 0.00025 -0.00054 -0.00031 1.88641 A78 1.88787 0.00059 0.00255 0.00661 0.00912 1.89699 A79 1.89970 0.00075 -0.00134 0.00620 0.00488 1.90458 A80 1.93179 -0.00122 -0.00679 -0.01114 -0.01791 1.91388 A81 1.87761 0.00042 0.00234 0.00205 0.00441 1.88201 A82 1.88495 -0.00239 0.00031 0.00128 0.00155 1.88650 A83 1.89973 0.00041 0.00084 -0.00767 -0.00685 1.89288 A84 1.91206 0.00124 -0.00037 0.00600 0.00560 1.91766 A85 1.94374 0.00048 0.00108 -0.00949 -0.00842 1.93531 A86 1.89981 0.00036 -0.00219 0.00907 0.00686 1.90667 A87 1.92303 -0.00011 0.00030 0.00104 0.00137 1.92440 A88 1.95269 -0.00528 -0.01398 -0.02403 -0.03801 1.91468 A89 1.90762 0.00050 0.00001 -0.00501 -0.00513 1.90249 A90 1.91903 0.00075 -0.00445 0.00492 0.00069 1.91973 A91 1.86220 0.00193 0.00829 0.00318 0.01113 1.87333 A92 1.94254 0.00279 0.00636 0.01804 0.02445 1.96700 A93 1.87711 -0.00051 0.00444 0.00348 0.00780 1.88492 A94 1.93624 -0.00025 -0.00019 0.00190 0.00171 1.93795 A95 1.92159 0.00028 0.00032 0.00015 0.00046 1.92205 A96 1.94269 0.00017 0.00052 0.00042 0.00094 1.94363 A97 1.89014 -0.00008 0.00013 -0.00221 -0.00208 1.88806 A98 1.88496 0.00002 -0.00087 0.00183 0.00095 1.88592 A99 1.88654 -0.00015 0.00007 -0.00224 -0.00217 1.88437 A100 1.94782 -0.00001 -0.00001 -0.00137 -0.00138 1.94644 A101 1.92169 -0.00012 0.00039 -0.00017 0.00022 1.92191 A102 1.94828 -0.00042 -0.00071 -0.00050 -0.00121 1.94708 A103 1.87333 0.00006 0.00067 -0.00055 0.00012 1.87345 A104 1.89472 0.00010 -0.00100 0.00370 0.00270 1.89742 A105 1.87497 0.00042 0.00072 -0.00107 -0.00035 1.87463 A106 1.87154 -0.00019 -0.00026 -0.00376 -0.00398 1.86757 A107 1.81669 -0.00012 0.00077 -0.00135 -0.00066 1.81602 A108 1.94171 0.00008 0.00007 0.00260 0.00269 1.94439 A109 2.00659 0.00066 -0.00083 0.00357 0.00281 2.00940 A110 1.91057 -0.00051 0.00028 0.00133 0.00160 1.91217 A111 1.91490 0.00009 -0.00002 -0.00241 -0.00245 1.91245 A112 1.91534 -0.00021 0.00120 -0.00693 -0.00563 1.90971 A113 1.85970 0.00035 0.00025 -0.00110 -0.00110 1.85860 A114 1.91392 -0.00034 0.00042 0.00033 0.00082 1.91474 A115 1.96697 0.00027 0.00223 -0.00115 0.00120 1.96816 A116 1.90111 -0.00006 -0.00182 0.00685 0.00496 1.90607 A117 1.90620 -0.00003 -0.00227 0.00184 -0.00041 1.90578 A118 2.04114 0.00007 -0.00135 0.00110 -0.00020 2.04093 A119 1.95759 0.00025 0.00098 -0.00650 -0.00546 1.95214 A120 1.97021 -0.00027 -0.00076 0.00463 0.00384 1.97405 A121 1.76201 -0.00039 -0.00018 0.00012 -0.00022 1.76179 A122 1.84894 0.00041 0.00222 -0.00085 0.00139 1.85033 A123 1.86490 -0.00008 -0.00079 0.00123 0.00047 1.86537 A124 1.92253 -0.00009 -0.00121 0.00530 0.00415 1.92668 A125 1.90464 0.00036 0.00114 0.00094 0.00214 1.90678 A126 1.90901 -0.00007 -0.00077 -0.00481 -0.00562 1.90339 A127 1.81039 -0.00011 -0.00035 0.00410 0.00345 1.81384 A128 1.97944 -0.00018 -0.00018 0.00021 0.00012 1.97956 A129 1.93509 0.00011 0.00146 -0.00521 -0.00365 1.93144 A130 2.14941 -0.00102 -0.00006 -0.00426 -0.00432 2.14509 A131 2.07324 0.00116 0.00125 -0.00091 0.00034 2.07358 A132 2.06037 -0.00015 -0.00130 0.00540 0.00409 2.06446 A133 2.13583 0.00123 -0.00067 0.00725 0.00643 2.14226 A134 2.13517 -0.00314 -0.00069 -0.00089 -0.00172 2.13345 A135 2.01219 0.00191 0.00133 -0.00634 -0.00515 2.00703 A136 2.07257 0.00005 0.00018 -0.00025 -0.00007 2.07250 A137 2.13137 -0.00006 -0.00021 0.00025 0.00005 2.13141 A138 2.07912 0.00001 0.00002 -0.00002 0.00001 2.07913 A139 2.25483 -0.00012 0.00004 0.00064 0.00062 2.25545 A140 1.83346 0.00014 0.00006 0.00033 0.00047 1.83393 A141 2.19488 -0.00002 -0.00010 -0.00094 -0.00107 2.19381 A142 2.31109 -0.00011 -0.00012 -0.00005 -0.00019 2.31091 A143 1.94361 0.00013 0.00009 -0.00057 -0.00049 1.94312 A144 2.02846 -0.00003 0.00002 0.00066 0.00069 2.02915 A145 1.98470 -0.00070 -0.00019 -0.00158 -0.00168 1.98302 A146 2.11686 0.00083 0.00302 -0.00272 0.00026 2.11711 A147 2.18158 -0.00014 -0.00296 0.00447 0.00148 2.18306 A148 2.24235 -0.00021 -0.00025 -0.00017 -0.00042 2.24193 A149 2.01945 0.00022 0.00052 0.00000 0.00053 2.01997 A150 2.02125 0.00000 -0.00023 0.00025 0.00002 2.02127 D1 3.04387 0.00009 0.00584 0.00848 0.01432 3.05820 D2 0.96406 -0.00010 0.00541 0.00729 0.01270 0.97676 D3 -1.13324 0.00005 0.00495 0.00969 0.01463 -1.11861 D4 2.52212 -0.00574 -0.00576 -0.00728 -0.01308 2.50905 D5 0.63105 0.00023 0.00279 0.00304 0.00584 0.63689 D6 -1.62131 -0.00024 0.00098 -0.00349 -0.00248 -1.62379 D7 -0.86218 0.00186 0.00515 0.03150 0.03651 -0.82566 D8 1.00540 -0.00150 0.00790 0.02098 0.02897 1.03437 D9 -2.98413 -0.00060 0.00761 0.03035 0.03800 -2.94614 D10 -1.05839 0.00167 0.06453 0.13016 0.19473 -0.86366 D11 -2.90295 0.00283 0.05914 0.14825 0.20734 -2.69561 D12 1.13052 0.00070 0.05888 0.13669 0.19558 1.32611 D13 -2.11203 -0.00081 -0.01894 0.00202 -0.01700 -2.12903 D14 2.31702 0.00007 -0.01572 -0.01068 -0.02640 2.29062 D15 0.09661 -0.00106 -0.01527 -0.01461 -0.02981 0.06680 D16 2.91816 -0.00194 0.01178 0.06199 0.07378 2.99195 D17 -1.47881 -0.00092 0.01067 0.07802 0.08867 -1.39014 D18 0.75485 0.00054 0.00863 0.08574 0.09436 0.84922 D19 -1.55148 -0.00110 0.00612 0.03082 0.03697 -1.51451 D20 2.90231 0.00184 0.00507 0.03499 0.04002 2.94233 D21 0.64799 -0.00069 0.00597 0.02868 0.03466 0.68265 D22 3.14015 -0.00042 0.02051 0.05183 0.07234 -3.07070 D23 -1.28301 -0.00040 0.02111 0.05443 0.07555 -1.20746 D24 0.92845 -0.00036 0.02083 0.05199 0.07282 1.00127 D25 -1.75336 0.00000 -0.00636 -0.01124 -0.01761 -1.77096 D26 2.69589 -0.00007 -0.00555 -0.00808 -0.01363 2.68226 D27 0.46495 -0.00009 -0.00604 -0.00540 -0.01144 0.45350 D28 2.86761 -0.00021 0.01099 0.01679 0.02778 2.89539 D29 -1.57592 -0.00019 0.01125 0.01542 0.02667 -1.54925 D30 0.65232 -0.00020 0.01119 0.01294 0.02413 0.67645 D31 -2.99843 0.00097 -0.00457 0.02703 0.02245 -2.97598 D32 1.17721 0.00027 -0.00550 0.02716 0.02167 1.19888 D33 -0.89245 0.00066 -0.00596 0.02892 0.02296 -0.86949 D34 3.11753 0.00028 -0.03504 0.00683 -0.02821 3.08932 D35 -1.05303 -0.00032 -0.03305 -0.00836 -0.04140 -1.09443 D36 1.05072 0.00054 -0.03239 -0.00817 -0.04057 1.01015 D37 -1.58749 0.00062 -0.00295 0.04810 0.04504 -1.54245 D38 2.71901 0.00060 -0.00250 0.03987 0.03749 2.75649 D39 0.59931 0.00029 -0.00453 0.04867 0.04412 0.64343 D40 -1.84416 0.00029 0.03213 -0.11365 -0.08152 -1.92568 D41 0.33284 -0.00046 0.02813 -0.10682 -0.07869 0.25416 D42 2.37990 0.00020 0.03300 -0.11392 -0.08092 2.29898 D43 1.15976 0.00086 0.00686 -0.00869 -0.00177 1.15799 D44 -3.10005 0.00058 0.00642 -0.01272 -0.00635 -3.10640 D45 -0.99212 0.00046 0.00556 -0.01252 -0.00696 -0.99908 D46 -2.77872 -0.00075 -0.00267 -0.02310 -0.02573 -2.80445 D47 -0.64517 -0.00015 -0.00335 -0.02154 -0.02478 -0.66996 D48 1.41582 -0.00006 -0.00289 -0.02388 -0.02674 1.38908 D49 2.45530 0.00046 0.00788 0.03243 0.04030 2.49560 D50 0.32074 0.00004 0.00432 0.03850 0.04276 0.36350 D51 -1.74027 0.00005 0.00665 0.03677 0.04343 -1.69683 D52 -1.30429 0.00051 0.05197 0.05022 0.10218 -1.20211 D53 2.87221 -0.00013 0.05149 0.04452 0.09600 2.96821 D54 0.84395 -0.00090 0.04724 0.03892 0.08612 0.93007 D55 1.78917 0.00073 0.03162 0.08108 0.11273 1.90190 D56 -0.31751 0.00009 0.03114 0.07538 0.10655 -0.21096 D57 -2.34577 -0.00068 0.02690 0.06978 0.09667 -2.24910 D58 -0.04024 0.00041 -0.01268 0.04111 0.02838 -0.01185 D59 3.12085 0.00053 -0.00766 0.02725 0.01957 3.14042 D60 -3.13359 0.00017 0.00757 0.01017 0.01776 -3.11584 D61 0.02750 0.00029 0.01259 -0.00369 0.00894 0.03644 D62 1.42898 0.00017 -0.00236 0.03319 0.03084 1.45983 D63 -2.72067 0.00012 -0.00313 0.03262 0.02950 -2.69117 D64 -0.67838 0.00008 -0.00353 0.03390 0.03038 -0.64799 D65 -1.63151 0.00002 -0.00832 -0.00620 -0.01454 -1.64605 D66 0.50202 -0.00003 -0.00909 -0.00678 -0.01587 0.48614 D67 2.54431 -0.00008 -0.00949 -0.00550 -0.01499 2.52932 D68 0.04633 -0.00027 -0.01297 0.00669 -0.00622 0.04011 D69 -3.09457 -0.00047 -0.00852 -0.02978 -0.03833 -3.13290 D70 3.10665 -0.00013 -0.00691 0.04619 0.03932 -3.13722 D71 -0.03425 -0.00033 -0.00245 0.00972 0.00720 -0.02705 D72 0.15708 -0.00008 0.00587 0.01669 0.02253 0.17961 D73 -3.00135 0.00006 0.00595 0.01568 0.02158 -2.97977 D74 2.99756 -0.00009 -0.00672 -0.01631 -0.02300 2.97456 D75 -0.16088 0.00005 -0.00665 -0.01732 -0.02394 -0.18482 D76 2.63174 0.00057 0.02588 0.00259 0.02844 2.66018 D77 0.62136 0.00047 0.02556 0.00475 0.03032 0.65168 D78 -1.54297 0.00026 0.02597 0.00424 0.03022 -1.51276 D79 -0.58766 0.00007 0.01399 -0.03397 -0.02000 -0.60765 D80 -2.59803 -0.00003 0.01368 -0.03182 -0.01812 -2.61615 D81 1.52082 -0.00023 0.01409 -0.03232 -0.01822 1.50259 D82 -0.05364 -0.00001 -0.00517 -0.04228 -0.04730 -0.10094 D83 3.08206 -0.00004 -0.00375 -0.03643 -0.03999 3.04207 D84 -3.12945 0.00036 0.00499 -0.01171 -0.00676 -3.13621 D85 0.00624 0.00034 0.00641 -0.00585 0.00055 0.00679 D86 -3.08702 0.00011 0.00223 0.03954 0.04199 -3.04504 D87 0.06465 0.00012 0.00892 0.02193 0.03099 0.09564 D88 -0.00871 -0.00034 -0.00735 0.00938 0.00201 -0.00670 D89 -3.14022 -0.00034 -0.00065 -0.00823 -0.00898 3.13398 D90 3.13103 -0.00001 -0.00206 0.01139 0.00933 3.14036 D91 -0.00268 0.00004 -0.00038 0.00431 0.00392 0.00124 D92 0.00701 0.00018 0.00477 -0.00840 -0.00361 0.00339 D93 3.13808 0.00019 -0.00210 0.00991 0.00785 -3.13725 D94 3.11710 0.00027 0.00156 -0.00507 -0.00353 3.11357 D95 -0.00816 0.00014 0.00149 -0.00410 -0.00262 -0.01078 D96 0.00935 -0.00045 -0.00348 -0.00112 -0.00459 0.00476 D97 3.13212 0.00051 0.00527 0.00417 0.00944 3.14157 D98 3.13633 -0.00004 0.00139 0.00158 0.00298 3.13931 D99 0.00176 -0.00002 -0.00030 -0.00539 -0.00572 -0.00396 D100 -0.00582 0.00038 0.00279 0.00569 0.00848 0.00266 D101 -3.12858 -0.00058 -0.00597 0.00040 -0.00556 -3.13414 D102 -0.89561 0.00028 0.01636 0.00246 0.01882 -0.87678 D103 -2.99917 -0.00016 0.01489 0.00449 0.01937 -2.97980 D104 1.16054 0.00050 0.01648 0.00654 0.02303 1.18357 D105 1.17019 0.00009 0.01715 -0.00007 0.01707 1.18726 D106 -0.93338 -0.00036 0.01568 0.00196 0.01762 -0.91576 D107 -3.05685 0.00031 0.01728 0.00401 0.02129 -3.03557 D108 -2.95658 0.00017 0.01734 0.00057 0.01792 -2.93867 D109 1.22304 -0.00028 0.01587 0.00259 0.01846 1.24150 D110 -0.90044 0.00039 0.01747 0.00465 0.02213 -0.87831 D111 -3.06898 0.00025 0.00834 0.02418 0.03251 -3.03647 D112 -0.99489 0.00034 0.00681 0.02694 0.03375 -0.96114 D113 1.12349 -0.00002 0.00883 0.02260 0.03143 1.15492 D114 1.13130 0.00010 0.00524 0.02662 0.03185 1.16315 D115 -3.07780 0.00018 0.00371 0.02938 0.03309 -3.04471 D116 -0.95941 -0.00017 0.00572 0.02505 0.03077 -0.92864 D117 -0.98885 -0.00010 0.00432 0.03009 0.03441 -0.95444 D118 1.08524 -0.00002 0.00279 0.03285 0.03564 1.12088 D119 -3.07956 -0.00037 0.00481 0.02851 0.03333 -3.04624 D120 -0.92193 0.00002 0.01333 -0.01218 0.00114 -0.92079 D121 -3.01397 0.00009 0.01308 -0.01074 0.00234 -3.01163 D122 1.17754 -0.00001 0.01244 -0.00830 0.00414 1.18168 D123 1.09117 -0.00017 0.01557 -0.01594 -0.00037 1.09080 D124 -1.00087 -0.00009 0.01533 -0.01450 0.00083 -1.00004 D125 -3.09254 -0.00020 0.01469 -0.01206 0.00263 -3.08991 D126 -3.08349 0.00018 0.01607 -0.01777 -0.00170 -3.08519 D127 1.10765 0.00026 0.01583 -0.01633 -0.00050 1.10715 D128 -0.98402 0.00015 0.01519 -0.01389 0.00130 -0.98272 D129 0.91381 -0.00017 0.01346 -0.02444 -0.01098 0.90283 D130 2.99232 -0.00017 0.01455 -0.02612 -0.01157 2.98075 D131 -1.21000 0.00001 0.01526 -0.02789 -0.01263 -1.22263 D132 -1.09663 0.00008 0.01423 -0.02507 -0.01084 -1.10747 D133 0.98188 0.00008 0.01532 -0.02674 -0.01143 0.97046 D134 3.06274 0.00026 0.01603 -0.02851 -0.01249 3.05026 D135 3.07582 0.00005 0.01453 -0.02274 -0.00821 3.06760 D136 -1.12886 0.00005 0.01562 -0.02441 -0.00880 -1.13766 D137 0.95200 0.00023 0.01633 -0.02618 -0.00986 0.94214 D138 -0.42756 0.00063 -0.00624 0.05997 0.05372 -0.37384 D139 2.69541 0.00048 -0.01106 0.07317 0.06211 2.75752 D140 1.71934 0.00077 -0.00568 0.06093 0.05524 1.77458 D141 -1.44087 0.00063 -0.01051 0.07412 0.06363 -1.37725 D142 -2.45446 -0.00004 -0.00967 0.06085 0.05118 -2.40328 D143 0.66850 -0.00018 -0.01450 0.07405 0.05957 0.72808 D144 3.10258 -0.00013 -0.00007 -0.01702 -0.01708 3.08550 D145 0.99337 0.00001 0.00110 -0.01763 -0.01653 0.97685 D146 -1.09067 -0.00001 0.00130 -0.01757 -0.01627 -1.10694 D147 -1.09081 -0.00016 0.00017 -0.01712 -0.01695 -1.10775 D148 3.08317 -0.00001 0.00134 -0.01773 -0.01639 3.06678 D149 0.99913 -0.00004 0.00154 -0.01767 -0.01614 0.98300 D150 1.00379 -0.00010 0.00049 -0.01767 -0.01718 0.98661 D151 -1.10541 0.00004 0.00166 -0.01828 -0.01662 -1.12204 D152 3.09373 0.00002 0.00186 -0.01822 -0.01636 3.07737 D153 -2.98670 0.00006 -0.01303 -0.01164 -0.02473 -3.01143 D154 -0.92813 -0.00045 -0.01124 -0.02556 -0.03671 -0.96483 D155 1.12860 -0.00033 -0.00846 -0.02143 -0.02988 1.09872 D156 -0.88738 0.00023 -0.01162 -0.00978 -0.02146 -0.90885 D157 1.17119 -0.00028 -0.00984 -0.02370 -0.03344 1.13775 D158 -3.05527 -0.00016 -0.00705 -0.01957 -0.02661 -3.08188 D159 1.17267 0.00048 -0.01351 -0.01005 -0.02366 1.14901 D160 -3.05194 -0.00003 -0.01172 -0.02397 -0.03564 -3.08758 D161 -0.99522 0.00009 -0.00894 -0.01984 -0.02881 -1.02403 D162 1.06973 -0.00106 0.01093 -0.05804 -0.04702 1.02271 D163 3.13914 -0.00059 0.01350 -0.06481 -0.05141 3.08773 D164 -1.02571 -0.00048 0.01081 -0.05845 -0.04765 -1.07336 D165 -1.01528 -0.00033 0.00905 -0.04380 -0.03466 -1.04994 D166 1.05413 0.00014 0.01162 -0.05057 -0.03905 1.01508 D167 -3.11072 0.00025 0.00893 -0.04421 -0.03529 3.13717 D168 -3.13884 -0.00074 0.00945 -0.04507 -0.03552 3.10883 D169 -1.06943 -0.00027 0.01202 -0.05185 -0.03991 -1.10934 D170 1.04890 -0.00016 0.00933 -0.04548 -0.03615 1.01276 D171 0.90855 -0.00051 -0.07844 -0.23123 -0.30955 0.59899 D172 -2.23374 -0.00031 -0.08290 -0.19477 -0.27762 -2.51136 D173 -1.17696 0.00068 -0.07552 -0.21338 -0.28881 -1.46578 D174 1.96394 0.00088 -0.07998 -0.17692 -0.25688 1.70706 D175 3.06323 -0.00134 -0.08970 -0.22910 -0.31890 2.74433 D176 -0.07906 -0.00113 -0.09416 -0.19264 -0.28696 -0.36602 D177 2.82353 0.00024 0.00145 -0.01339 -0.01197 2.81157 D178 0.69479 0.00016 0.00110 -0.00597 -0.00490 0.68989 D179 -1.24678 0.00027 0.00131 -0.00708 -0.00578 -1.25256 D180 -1.41786 0.00027 0.00121 -0.01700 -0.01580 -1.43366 D181 2.73659 0.00020 0.00085 -0.00958 -0.00873 2.72786 D182 0.79501 0.00030 0.00107 -0.01069 -0.00961 0.78541 D183 0.74418 0.00016 0.00095 -0.01450 -0.01355 0.73064 D184 -1.38456 0.00009 0.00060 -0.00708 -0.00648 -1.39104 D185 2.95706 0.00019 0.00081 -0.00820 -0.00736 2.94970 D186 -1.90282 -0.00007 -0.00454 -0.04517 -0.04968 -1.95250 D187 0.13358 0.00025 -0.00396 -0.03946 -0.04341 0.09017 D188 2.23429 0.00022 -0.00251 -0.04304 -0.04556 2.18873 D189 2.27871 -0.00020 -0.00752 -0.03521 -0.04272 2.23599 D190 -1.96808 0.00012 -0.00694 -0.02951 -0.03645 -2.00452 D191 0.13263 0.00009 -0.00549 -0.03308 -0.03860 0.09404 D192 0.16327 -0.00029 -0.00509 -0.04443 -0.04954 0.11373 D193 2.19967 0.00003 -0.00450 -0.03873 -0.04326 2.15640 D194 -1.98281 0.00000 -0.00305 -0.04230 -0.04541 -2.02822 D195 -0.62376 -0.00013 0.00236 0.03760 0.03995 -0.58382 D196 -2.67268 -0.00013 0.00342 0.02895 0.03237 -2.64031 D197 1.48002 0.00008 0.00307 0.02897 0.03207 1.51209 D198 1.56241 -0.00017 0.00113 0.03558 0.03672 1.59913 D199 -0.48650 -0.00017 0.00219 0.02693 0.02914 -0.45736 D200 -2.61699 0.00005 0.00185 0.02696 0.02885 -2.58814 D201 -2.79150 0.00011 0.00324 0.03509 0.03830 -2.75320 D202 1.44277 0.00011 0.00430 0.02644 0.03072 1.47350 D203 -0.68771 0.00032 0.00395 0.02647 0.03043 -0.65729 D204 0.02981 0.00007 0.00224 -0.00221 0.00000 0.02981 D205 -3.11996 0.00002 0.00049 0.00513 0.00562 -3.11434 D206 -3.12869 0.00021 0.00231 -0.00322 -0.00094 -3.12963 D207 0.00473 0.00016 0.00057 0.00412 0.00468 0.00940 D208 -0.00241 -0.00025 -0.00395 0.00114 -0.00279 -0.00520 D209 -3.13752 -0.00020 -0.00256 -0.00468 -0.00725 3.13842 D210 3.13355 -0.00027 -0.00259 0.00673 0.00418 3.13774 D211 -0.00156 -0.00023 -0.00120 0.00091 -0.00027 -0.00182 Item Value Threshold Converged? Maximum Force 0.010393 0.002500 NO RMS Force 0.001047 0.001667 YES Maximum Displacement 0.961005 0.010000 NO RMS Displacement 0.241485 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H36N7O16P3S)] Deg. of freedom 246 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 12.864629 1.036203 0.718983 2 15 0 -0.618230 -4.366286 -1.735569 3 15 0 -3.246585 -3.598398 -0.743890 4 15 0 -6.999595 0.369020 2.594292 5 8 0 -1.708791 -4.023728 -0.511882 6 8 0 0.716888 -3.766949 -1.124907 7 8 0 -3.262690 -2.190687 -0.000751 8 8 0 -5.844708 1.270193 1.943181 9 8 0 -1.021325 -3.321412 -2.883507 10 8 0 -4.109676 -4.534261 0.233937 11 8 0 -7.303344 1.157565 3.962631 12 8 0 -8.255599 0.739796 1.653536 13 8 0 1.319294 0.222108 -0.149161 14 8 0 -5.341999 3.324300 0.352695 15 8 0 -3.021444 0.569129 0.299657 16 8 0 -0.565814 -5.798367 -2.060870 17 8 0 -3.648436 -3.622692 -2.176675 18 8 0 -6.710494 -1.077067 2.742450 19 8 0 3.804921 0.941888 -0.015584 20 8 0 8.409908 0.300873 2.454786 21 7 0 4.326030 -0.453017 1.699792 22 7 0 8.797346 0.900078 0.293226 23 7 0 0.195448 5.576700 -3.016185 24 7 0 -2.260510 2.618593 -0.447447 25 7 0 -0.245954 3.016060 -1.392119 26 7 0 -1.998059 6.113544 -2.466751 27 7 0 -3.420483 4.672138 -1.159750 28 6 0 2.229560 -2.061639 -0.251514 29 6 0 2.148402 -0.700352 0.523945 30 6 0 11.190604 0.287560 0.498164 31 6 0 0.762452 -2.440031 -0.530037 32 6 0 10.140909 1.404993 0.536169 33 6 0 5.635226 0.138293 1.962734 34 6 0 -4.431242 -1.342582 -0.118938 35 6 0 6.656282 -0.129059 0.849930 36 6 0 2.982513 -1.900202 -1.583874 37 6 0 2.887801 -3.155362 0.610464 38 6 0 -3.242376 1.963835 0.407933 39 6 0 -4.208679 -0.111824 0.739331 40 6 0 -4.716421 2.145396 -0.025536 41 6 0 -5.369070 0.912572 0.632452 42 6 0 3.510890 -0.003604 0.718723 43 6 0 8.034421 0.359962 1.287657 44 6 0 -0.957874 5.260177 -2.383739 45 6 0 -2.365530 3.840614 -1.083346 46 6 0 -1.111326 4.059115 -1.660496 47 6 0 -0.959498 2.185380 -0.671234 48 6 0 -3.143750 5.776352 -1.865585 49 1 0 13.546869 -0.127612 0.758401 50 1 0 -1.994924 -3.350990 -3.046439 51 1 0 -4.331878 -5.383319 -0.185938 52 1 0 -6.875296 0.711369 4.712180 53 1 0 -8.983946 0.109204 1.780805 54 1 0 1.926936 0.912094 -0.489193 55 1 0 -4.881638 4.045357 -0.138560 56 1 0 4.032888 -1.246821 2.250340 57 1 0 8.430009 0.922753 -0.647508 58 1 0 0.294401 6.506649 -3.395287 59 1 0 1.021017 5.023064 -2.843114 60 1 0 1.700347 -0.901920 1.508940 61 1 0 10.990276 -0.417119 1.308471 62 1 0 11.148044 -0.241070 -0.459039 63 1 0 0.180122 -2.465148 0.397104 64 1 0 0.309680 -1.726149 -1.217871 65 1 0 10.362263 2.166776 -0.218515 66 1 0 10.148495 1.882378 1.519483 67 1 0 6.011843 -0.275356 2.900912 68 1 0 5.511972 1.217056 2.097760 69 1 0 -4.554651 -1.067482 -1.170957 70 1 0 -5.316675 -1.877022 0.239456 71 1 0 6.730480 -1.211665 0.685502 72 1 0 6.321247 0.332736 -0.084225 73 1 0 2.409906 -3.233443 1.596493 74 1 0 2.557189 -1.086163 -2.179449 75 1 0 2.914835 -2.822274 -2.168585 76 1 0 4.043475 -1.681764 -1.418815 77 1 0 2.789284 -4.128128 0.122894 78 1 0 3.956866 -2.966803 0.752207 79 1 0 -3.117484 2.311055 1.445016 80 1 0 -4.093375 -0.417556 1.784821 81 1 0 -4.736416 1.974960 -1.115828 82 1 0 -6.210877 0.554963 0.032296 83 1 0 -0.604134 1.246865 -0.272113 84 1 0 -3.955103 6.494482 -1.958772 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0599852 0.0208507 0.0175469 808 basis functions, 1584 primitive gaussians, 808 cartesian basis functions 200 alpha electrons 200 beta electrons nuclear repulsion energy 7446.4829536934 Hartrees. NAtoms= 84 NActive= 84 NUniq= 84 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) (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) (A) (A) (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= 9.98D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -3831.28612771 A.U. after 12 cycles Convg = 0.8647D-08 -V/T = 2.0071 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.009998807 RMS 0.001246997 Step number 37 out of a maximum of 457 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 3.73D-01 RLast= 9.44D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00200 0.00214 0.00232 0.00251 0.00258 Eigenvalues --- 0.00301 0.00345 0.00374 0.00483 0.00629 Eigenvalues --- 0.00727 0.01010 0.01180 0.01359 0.01638 Eigenvalues --- 0.01754 0.01824 0.01903 0.02066 0.02105 Eigenvalues --- 0.02162 0.02213 0.02224 0.02282 0.02315 Eigenvalues --- 0.02332 0.02374 0.02403 0.02437 0.02567 Eigenvalues --- 0.02610 0.02691 0.02816 0.02892 0.02924 Eigenvalues --- 0.03102 0.03179 0.03223 0.03356 0.03497 Eigenvalues --- 0.03908 0.04366 0.04382 0.04477 0.04506 Eigenvalues --- 0.04640 0.04830 0.05028 0.05059 0.05095 Eigenvalues --- 0.05144 0.05241 0.05300 0.05380 0.05412 Eigenvalues --- 0.05438 0.05441 0.05476 0.05487 0.05509 Eigenvalues --- 0.05519 0.05547 0.05555 0.05591 0.05630 Eigenvalues --- 0.05679 0.05705 0.05759 0.05769 0.05772 Eigenvalues --- 0.05886 0.05969 0.06458 0.06541 0.06618 Eigenvalues --- 0.06819 0.07297 0.07762 0.08891 0.09025 Eigenvalues --- 0.09172 0.09746 0.09888 0.10549 0.10888 Eigenvalues --- 0.11224 0.11675 0.11919 0.12706 0.12924 Eigenvalues --- 0.13102 0.13519 0.13568 0.13601 0.13957 Eigenvalues --- 0.14055 0.14153 0.14265 0.14382 0.15175 Eigenvalues --- 0.15455 0.15702 0.15751 0.15819 0.15966 Eigenvalues --- 0.15992 0.15998 0.16000 0.16000 0.16003 Eigenvalues --- 0.16008 0.16012 0.16032 0.16035 0.16048 Eigenvalues --- 0.16068 0.16115 0.16209 0.16273 0.16482 Eigenvalues --- 0.16567 0.17020 0.17318 0.17889 0.18307 Eigenvalues --- 0.18693 0.19086 0.19924 0.20351 0.20653 Eigenvalues --- 0.21150 0.21583 0.21679 0.21769 0.21836 Eigenvalues --- 0.21924 0.21966 0.22058 0.22065 0.22213 Eigenvalues --- 0.22481 0.22701 0.23177 0.23724 0.23945 Eigenvalues --- 0.24373 0.24522 0.24886 0.24960 0.24992 Eigenvalues --- 0.25004 0.25100 0.25295 0.25487 0.25619 Eigenvalues --- 0.25852 0.26015 0.26198 0.26382 0.26561 Eigenvalues --- 0.26891 0.27178 0.27326 0.27696 0.28024 Eigenvalues --- 0.28297 0.29571 0.33583 0.33860 0.33953 Eigenvalues --- 0.34040 0.34124 0.34142 0.34207 0.34213 Eigenvalues --- 0.34292 0.34297 0.34310 0.34350 0.34432 Eigenvalues --- 0.34465 0.34487 0.34544 0.34554 0.34612 Eigenvalues --- 0.34634 0.34673 0.34678 0.35082 0.35159 Eigenvalues --- 0.36135 0.36252 0.36815 0.38680 0.38765 Eigenvalues --- 0.39195 0.39752 0.40789 0.42397 0.42606 Eigenvalues --- 0.43277 0.44116 0.44265 0.45242 0.47665 Eigenvalues --- 0.48201 0.49649 0.50001 0.50295 0.50900 Eigenvalues --- 0.51385 0.51622 0.52208 0.52920 0.53399 Eigenvalues --- 0.55302 0.55542 0.56337 0.59034 0.61095 Eigenvalues --- 0.61176 0.61867 0.63950 0.64595 0.65169 Eigenvalues --- 0.69470 0.69978 0.72044 0.76406 0.76716 Eigenvalues --- 0.77038 0.79068 0.89082 0.92993 0.93459 Eigenvalues --- 0.93625 0.94484 0.96055 0.97639 0.98942 Eigenvalues --- 0.99252 1.00095 1.00635 1.01128 1.02134 Eigenvalues --- 1.995941000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.950 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 6 Iteration 1 RMS(Cart)= 0.14279066 RMS(Int)= 0.00135667 Iteration 2 RMS(Cart)= 0.00447726 RMS(Int)= 0.00003064 Iteration 3 RMS(Cart)= 0.00000632 RMS(Int)= 0.00003062 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003062 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.49042 0.00006 0.00000 0.00001 0.00001 3.49042 R2 2.55041 0.00000 0.00000 0.00001 0.00001 2.55042 R3 3.16442 0.00226 0.00000 0.00128 0.00128 3.16570 R4 2.99666 0.00255 0.00000 -0.00150 -0.00150 2.99516 R5 3.03065 -0.00157 0.00000 -0.00361 -0.00361 3.02703 R6 2.77695 -0.00026 0.00000 0.00019 0.00019 2.77714 R7 3.04683 -0.00101 0.00000 -0.00190 -0.00190 3.04493 R8 3.00827 0.00030 0.00000 -0.00103 -0.00103 3.00723 R9 3.03353 -0.00096 0.00000 -0.00237 -0.00237 3.03117 R10 2.81242 0.00077 0.00000 0.00125 0.00125 2.81367 R11 3.02936 0.00032 0.00000 0.00014 0.00014 3.02950 R12 3.03912 0.00000 0.00000 -0.00102 -0.00102 3.03811 R13 3.04712 -0.00031 0.00000 -0.00251 -0.00251 3.04461 R14 2.80081 0.00021 0.00000 0.00026 0.00026 2.80108 R15 2.74931 -0.00114 0.00000 -0.00235 -0.00235 2.74696 R16 2.73767 0.00125 0.00000 -0.00041 -0.00041 2.73725 R17 2.72024 0.00066 0.00000 0.00079 0.00079 2.72103 R18 1.86626 0.00080 0.00000 0.00073 0.00073 1.86698 R19 1.83855 0.00016 0.00000 0.00028 0.00028 1.83883 R20 1.83619 -0.00003 0.00000 -0.00002 -0.00002 1.83617 R21 1.83637 0.00007 0.00000 0.00016 0.00016 1.83654 R22 2.66674 0.00112 0.00000 0.00434 0.00434 2.67108 R23 1.85244 0.00148 0.00000 0.00085 0.00085 1.85329 R24 2.62136 -0.00091 0.00000 0.00073 0.00073 2.62209 R25 1.86422 0.00064 0.00000 0.00341 0.00341 1.86763 R26 2.67631 0.00075 0.00000 -0.00010 -0.00008 2.67623 R27 2.71657 -0.00098 0.00000 -0.00131 -0.00131 2.71526 R28 2.32952 0.00084 0.00000 0.00027 0.00027 2.32979 R29 2.31957 -0.00110 0.00000 -0.00127 -0.00127 2.31831 R30 2.75976 0.00130 0.00000 0.00186 0.00186 2.76163 R31 2.55562 -0.00011 0.00000 0.00002 0.00002 2.55564 R32 1.90774 0.00019 0.00000 0.00062 0.00062 1.90836 R33 2.75091 0.00058 0.00000 0.00177 0.00177 2.75268 R34 2.57909 0.00095 0.00000 0.00137 0.00137 2.58047 R35 1.90893 -0.00029 0.00000 -0.00071 -0.00071 1.90822 R36 2.55660 0.00041 0.00000 0.00036 0.00036 2.55696 R37 1.90695 0.00006 0.00000 0.00010 0.00010 1.90705 R38 1.90669 0.00005 0.00000 0.00005 0.00005 1.90674 R39 2.75436 -0.00147 0.00000 -0.00055 -0.00055 2.75382 R40 2.61079 0.00005 0.00000 0.00016 0.00015 2.61094 R41 2.62555 -0.00104 0.00000 0.00011 0.00011 2.62566 R42 2.61087 0.00067 0.00000 0.00096 0.00096 2.61183 R43 2.47752 0.00021 0.00000 0.00070 0.00070 2.47822 R44 2.54736 0.00005 0.00000 0.00017 0.00017 2.54753 R45 2.52666 -0.00001 0.00000 -0.00020 -0.00019 2.52647 R46 2.54251 0.00021 0.00000 0.00011 0.00011 2.54261 R47 2.53116 -0.00020 0.00000 -0.00044 -0.00044 2.53071 R48 2.96454 -0.00178 0.00000 -0.00254 -0.00254 2.96200 R49 2.91114 0.00076 0.00000 -0.00036 -0.00036 2.91077 R50 2.90808 -0.00023 0.00000 -0.00056 -0.00056 2.90752 R51 2.91074 -0.00041 0.00000 -0.00214 -0.00214 2.90860 R52 2.91519 0.00046 0.00000 0.00032 0.00032 2.91551 R53 2.08007 0.00020 0.00000 -0.00025 -0.00025 2.07982 R54 2.89810 0.00019 0.00000 0.00066 0.00066 2.89877 R55 2.06431 0.00005 0.00000 0.00009 0.00009 2.06439 R56 2.06793 -0.00008 0.00000 -0.00019 -0.00019 2.06774 R57 2.06951 -0.00002 0.00000 0.00022 0.00022 2.06973 R58 2.05949 0.00036 0.00000 0.00105 0.00105 2.06055 R59 2.06911 -0.00004 0.00000 -0.00032 -0.00032 2.06879 R60 2.06565 0.00009 0.00000 0.00042 0.00042 2.06607 R61 2.89835 0.00116 0.00000 0.00109 0.00109 2.89945 R62 2.06415 -0.00091 0.00000 -0.00172 -0.00172 2.06243 R63 2.06763 0.00036 0.00000 0.00143 0.00143 2.06907 R64 2.86649 -0.00008 0.00000 -0.00206 -0.00206 2.86442 R65 2.06807 0.00027 0.00000 0.00049 0.00049 2.06856 R66 2.06842 0.00006 0.00000 0.00079 0.00079 2.06921 R67 2.88455 0.00155 0.00000 0.00269 0.00269 2.88724 R68 2.07404 0.00088 0.00000 0.00251 0.00251 2.07654 R69 2.06849 -0.00083 0.00000 -0.00215 -0.00215 2.06634 R70 2.06860 -0.00004 0.00000 -0.00001 -0.00001 2.06859 R71 2.06723 0.00009 0.00000 0.00022 0.00022 2.06745 R72 2.07061 -0.00016 0.00000 -0.00090 -0.00090 2.06971 R73 2.07589 0.00024 0.00000 0.00054 0.00054 2.07643 R74 2.06465 0.00015 0.00000 0.00051 0.00051 2.06516 R75 2.06884 0.00006 0.00000 -0.00014 -0.00014 2.06870 R76 2.92369 -0.00065 0.00000 -0.00189 -0.00187 2.92181 R77 2.08016 -0.00011 0.00000 -0.00080 -0.00080 2.07936 R78 2.93201 0.00001 0.00000 -0.00064 -0.00066 2.93135 R79 2.06993 0.00012 0.00000 0.00044 0.00044 2.07037 R80 2.91456 -0.00049 0.00000 -0.00285 -0.00285 2.91171 R81 2.08572 -0.00003 0.00000 0.00080 0.00080 2.08652 R82 2.06725 -0.00019 0.00000 -0.00099 -0.00099 2.06626 R83 2.66524 -0.00021 0.00000 -0.00024 -0.00024 2.66499 R84 2.64148 -0.00015 0.00000 -0.00069 -0.00069 2.64079 R85 2.04090 0.00060 0.00000 0.00194 0.00194 2.04284 R86 2.05511 -0.00000 0.00000 -0.00006 -0.00006 2.05505 A1 1.68316 0.00004 0.00000 0.00035 0.00035 1.68351 A2 1.76155 0.00639 0.00000 0.01391 0.01391 1.77546 A3 1.79886 0.00097 0.00000 0.00085 0.00086 1.79972 A4 1.96531 -0.00316 0.00000 -0.00798 -0.00798 1.95733 A5 1.81421 0.00095 0.00000 -0.00400 -0.00401 1.81020 A6 2.00815 -0.00377 0.00000 -0.00343 -0.00342 2.00473 A7 2.07767 0.00018 0.00000 0.00298 0.00297 2.08064 A8 1.74747 0.00844 0.00000 0.01083 0.01081 1.75828 A9 1.84560 -0.00305 0.00000 -0.00209 -0.00206 1.84354 A10 1.97334 -0.00028 0.00000 0.00096 0.00093 1.97427 A11 1.79850 -0.00459 0.00000 -0.01016 -0.01016 1.78834 A12 2.05006 -0.00040 0.00000 0.00213 0.00208 2.05214 A13 2.01721 0.00032 0.00000 -0.00120 -0.00120 2.01601 A14 1.77829 0.00018 0.00000 0.00104 0.00104 1.77933 A15 1.76698 0.00050 0.00000 0.00363 0.00363 1.77062 A16 2.03595 -0.00047 0.00000 -0.00539 -0.00539 2.03056 A17 1.80960 -0.00059 0.00000 -0.00290 -0.00290 1.80670 A18 2.01549 0.00016 0.00000 0.00108 0.00108 2.01657 A19 2.02040 0.00024 0.00000 0.00277 0.00277 2.02317 A20 2.17727 -0.00035 0.00000 -0.00407 -0.00407 2.17320 A21 2.12767 0.01000 0.00000 0.00959 0.00959 2.13725 A22 2.08032 -0.00706 0.00000 -0.00187 -0.00187 2.07845 A23 2.05807 0.00076 0.00000 0.00128 0.00128 2.05935 A24 1.92449 0.00004 0.00000 0.00313 0.00313 1.92762 A25 1.94839 -0.00026 0.00000 -0.00082 -0.00082 1.94757 A26 1.92621 -0.00013 0.00000 -0.00094 -0.00094 1.92527 A27 1.93713 -0.00002 0.00000 0.00059 0.00059 1.93772 A28 1.83524 0.00213 0.00000 0.00699 0.00699 1.84222 A29 1.84934 -0.00334 0.00000 -0.00631 -0.00631 1.84302 A30 1.89048 -0.00052 0.00000 -0.00114 -0.00122 1.88927 A31 2.13696 0.00062 0.00000 -0.00108 -0.00111 2.13585 A32 2.07201 -0.00005 0.00000 0.00202 0.00199 2.07401 A33 2.07361 -0.00055 0.00000 -0.00047 -0.00050 2.07311 A34 2.13128 0.00015 0.00000 -0.00061 -0.00063 2.13065 A35 2.07517 -0.00002 0.00000 -0.00074 -0.00076 2.07441 A36 2.07620 -0.00013 0.00000 0.00104 0.00103 2.07722 A37 2.06556 -0.00005 0.00000 0.00030 0.00029 2.06585 A38 2.08170 0.00008 0.00000 0.00108 0.00107 2.08277 A39 2.08274 0.00000 0.00000 0.00080 0.00079 2.08352 A40 2.23477 0.00027 0.00000 0.00097 0.00096 2.23573 A41 2.19599 -0.00087 0.00000 -0.00023 -0.00025 2.19574 A42 1.84714 0.00057 0.00000 0.00034 0.00031 1.84745 A43 1.81755 -0.00011 0.00000 -0.00018 -0.00019 1.81736 A44 2.06448 0.00015 0.00000 0.00075 0.00076 2.06523 A45 1.95781 -0.00033 0.00000 -0.00037 -0.00036 1.95745 A46 1.82683 0.00142 0.00000 0.00421 0.00421 1.83104 A47 1.94148 -0.00078 0.00000 -0.00030 -0.00030 1.94118 A48 1.94083 -0.00053 0.00000 -0.00604 -0.00604 1.93479 A49 1.91262 -0.00023 0.00000 -0.00016 -0.00016 1.91246 A50 1.91108 -0.00072 0.00000 -0.00122 -0.00122 1.90986 A51 1.92827 0.00084 0.00000 0.00350 0.00350 1.93177 A52 1.94104 -0.00169 0.00000 -0.00198 -0.00196 1.93908 A53 1.85865 0.00163 0.00000 0.00601 0.00600 1.86465 A54 1.88323 0.00089 0.00000 0.00534 0.00533 1.88857 A55 1.99176 -0.00087 0.00000 -0.00730 -0.00731 1.98446 A56 1.88020 0.00068 0.00000 -0.00096 -0.00097 1.87923 A57 1.90629 -0.00055 0.00000 -0.00040 -0.00043 1.90586 A58 1.89869 0.00017 0.00000 0.00014 0.00014 1.89883 A59 1.91664 -0.00005 0.00000 -0.00029 -0.00029 1.91635 A60 1.91306 -0.00001 0.00000 -0.00044 -0.00044 1.91262 A61 1.90300 -0.00002 0.00000 0.00045 0.00045 1.90345 A62 1.92521 -0.00012 0.00000 -0.00042 -0.00042 1.92478 A63 1.90719 0.00003 0.00000 0.00056 0.00056 1.90776 A64 1.90475 -0.00612 0.00000 -0.00859 -0.00859 1.89615 A65 1.88450 0.00197 0.00000 -0.00237 -0.00237 1.88213 A66 1.90324 0.00189 0.00000 0.00617 0.00617 1.90941 A67 1.93797 0.00140 0.00000 0.00400 0.00399 1.94195 A68 1.92716 0.00155 0.00000 0.00089 0.00090 1.92806 A69 1.90544 -0.00066 0.00000 -0.00009 -0.00009 1.90534 A70 1.95505 0.00050 0.00000 0.00225 0.00225 1.95729 A71 1.88901 -0.00017 0.00000 -0.00226 -0.00226 1.88675 A72 1.88390 -0.00022 0.00000 -0.00005 -0.00005 1.88384 A73 1.92995 -0.00013 0.00000 -0.00015 -0.00015 1.92981 A74 1.91320 -0.00005 0.00000 0.00053 0.00052 1.91373 A75 1.89102 0.00006 0.00000 -0.00041 -0.00041 1.89061 A76 1.97750 0.00023 0.00000 -0.00069 -0.00069 1.97681 A77 1.88641 0.00018 0.00000 0.00321 0.00320 1.88962 A78 1.89699 -0.00030 0.00000 -0.00326 -0.00326 1.89372 A79 1.90458 -0.00017 0.00000 0.00310 0.00309 1.90768 A80 1.91388 0.00018 0.00000 -0.00234 -0.00235 1.91153 A81 1.88201 -0.00014 0.00000 0.00008 0.00009 1.88210 A82 1.88650 0.00443 0.00000 -0.00010 -0.00012 1.88638 A83 1.89288 -0.00041 0.00000 0.00619 0.00618 1.89906 A84 1.91766 -0.00219 0.00000 -0.00426 -0.00428 1.91338 A85 1.93531 -0.00014 0.00000 0.00378 0.00377 1.93908 A86 1.90667 -0.00213 0.00000 -0.00604 -0.00605 1.90062 A87 1.92440 0.00049 0.00000 0.00043 0.00044 1.92484 A88 1.91468 0.00194 0.00000 0.00681 0.00679 1.92147 A89 1.90249 -0.00037 0.00000 0.00081 0.00075 1.90324 A90 1.91973 -0.00037 0.00000 -0.00163 -0.00162 1.91810 A91 1.87333 0.00025 0.00000 0.00802 0.00799 1.88131 A92 1.96700 -0.00138 0.00000 -0.00748 -0.00747 1.95953 A93 1.88492 -0.00008 0.00000 -0.00631 -0.00630 1.87862 A94 1.93795 -0.00059 0.00000 -0.00377 -0.00377 1.93418 A95 1.92205 0.00010 0.00000 0.00137 0.00137 1.92342 A96 1.94363 0.00012 0.00000 0.00092 0.00092 1.94455 A97 1.88806 0.00025 0.00000 0.00058 0.00058 1.88865 A98 1.88592 0.00015 0.00000 -0.00075 -0.00075 1.88516 A99 1.88437 -0.00000 0.00000 0.00175 0.00174 1.88611 A100 1.94644 0.00030 0.00000 0.00002 0.00002 1.94646 A101 1.92191 -0.00025 0.00000 -0.00032 -0.00032 1.92159 A102 1.94708 -0.00026 0.00000 -0.00112 -0.00112 1.94595 A103 1.87345 -0.00000 0.00000 0.00065 0.00065 1.87410 A104 1.89742 -0.00011 0.00000 -0.00271 -0.00271 1.89471 A105 1.87463 0.00034 0.00000 0.00366 0.00366 1.87828 A106 1.86757 0.00076 0.00000 0.00402 0.00404 1.87160 A107 1.81602 0.00032 0.00000 0.00247 0.00245 1.81847 A108 1.94439 -0.00033 0.00000 -0.00281 -0.00281 1.94158 A109 2.00940 -0.00125 0.00000 -0.00283 -0.00282 2.00658 A110 1.91217 -0.00028 0.00000 -0.00362 -0.00362 1.90855 A111 1.91245 0.00078 0.00000 0.00295 0.00295 1.91540 A112 1.90971 0.00117 0.00000 0.00374 0.00377 1.91348 A113 1.85860 0.00007 0.00000 0.00368 0.00362 1.86222 A114 1.91474 -0.00006 0.00000 -0.00230 -0.00229 1.91246 A115 1.96816 -0.00133 0.00000 -0.00036 -0.00034 1.96782 A116 1.90607 0.00021 0.00000 -0.00251 -0.00253 1.90355 A117 1.90578 -0.00005 0.00000 -0.00220 -0.00219 1.90359 A118 2.04093 -0.00036 0.00000 -0.00359 -0.00356 2.03737 A119 1.95214 0.00084 0.00000 0.00753 0.00756 1.95969 A120 1.97405 -0.00068 0.00000 -0.00381 -0.00381 1.97024 A121 1.76179 -0.00049 0.00000 -0.00138 -0.00142 1.76037 A122 1.85033 0.00063 0.00000 0.00429 0.00428 1.85460 A123 1.86537 0.00013 0.00000 -0.00290 -0.00289 1.86248 A124 1.92668 -0.00036 0.00000 -0.00542 -0.00540 1.92128 A125 1.90678 -0.00006 0.00000 0.00344 0.00345 1.91024 A126 1.90339 0.00017 0.00000 0.00426 0.00421 1.90760 A127 1.81384 0.00028 0.00000 -0.00307 -0.00314 1.81070 A128 1.97956 -0.00024 0.00000 -0.00461 -0.00457 1.97499 A129 1.93144 0.00021 0.00000 0.00534 0.00533 1.93677 A130 2.14509 0.00028 0.00000 -0.00114 -0.00120 2.14389 A131 2.07358 0.00031 0.00000 0.00275 0.00268 2.07627 A132 2.06446 -0.00060 0.00000 -0.00181 -0.00188 2.06258 A133 2.14226 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-0.00248 -0.00248 3.05571 D2 0.97676 -0.00004 0.00000 -0.00295 -0.00295 0.97382 D3 -1.11861 -0.00004 0.00000 -0.00319 -0.00319 -1.12180 D4 2.50905 0.00322 0.00000 -0.01538 -0.01536 2.49369 D5 0.63689 0.00001 0.00000 -0.01558 -0.01558 0.62131 D6 -1.62379 0.00111 0.00000 -0.01482 -0.01483 -1.63862 D7 -0.82566 -0.00337 0.00000 -0.01408 -0.01408 -0.83974 D8 1.03437 -0.00005 0.00000 -0.00988 -0.00989 1.02448 D9 -2.94614 -0.00184 0.00000 -0.01188 -0.01187 -2.95801 D10 -0.86366 0.00308 0.00000 0.01337 0.01337 -0.85029 D11 -2.69561 -0.00440 0.00000 -0.00062 -0.00062 -2.69623 D12 1.32611 -0.00019 0.00000 0.00550 0.00550 1.33161 D13 -2.12903 -0.00506 0.00000 -0.04274 -0.04276 -2.17179 D14 2.29062 -0.00225 0.00000 -0.03504 -0.03503 2.25558 D15 0.06680 -0.00018 0.00000 -0.03259 -0.03257 0.03423 D16 2.99195 0.00389 0.00000 -0.00454 -0.00450 2.98745 D17 -1.39014 0.00201 0.00000 -0.00616 -0.00618 -1.39633 D18 0.84922 -0.00172 0.00000 -0.01484 -0.01485 0.83436 D19 -1.51451 0.00291 0.00000 -0.00966 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0.00911 0.01250 D93 -3.13725 -0.00009 0.00000 -0.00164 -0.00162 -3.13887 D94 3.11357 0.00021 0.00000 0.00695 0.00695 3.12053 D95 -0.01078 0.00012 0.00000 0.00410 0.00410 -0.00668 D96 0.00476 -0.00021 0.00000 -0.00780 -0.00780 -0.00304 D97 3.14157 -0.00001 0.00000 0.00804 0.00805 -3.13357 D98 3.13931 0.00005 0.00000 -0.00317 -0.00317 3.13615 D99 -0.00396 0.00023 0.00000 0.00188 0.00188 -0.00208 D100 0.00266 0.00004 0.00000 0.00467 0.00467 0.00733 D101 -3.13414 -0.00016 0.00000 -0.01119 -0.01118 3.13786 D102 -0.87678 -0.00056 0.00000 -0.00896 -0.00895 -0.88574 D103 -2.97980 -0.00080 0.00000 -0.01013 -0.01013 -2.98993 D104 1.18357 -0.00002 0.00000 -0.00418 -0.00419 1.17938 D105 1.18726 -0.00041 0.00000 -0.00684 -0.00684 1.18042 D106 -0.91576 -0.00065 0.00000 -0.00801 -0.00802 -0.92378 D107 -3.03557 0.00013 0.00000 -0.00207 -0.00208 -3.03764 D108 -2.93867 -0.00027 0.00000 -0.00690 -0.00689 -2.94556 D109 1.24150 -0.00051 0.00000 -0.00807 -0.00807 1.23343 D110 -0.87831 0.00027 0.00000 -0.00213 -0.00213 -0.88044 D111 -3.03647 -0.00032 0.00000 -0.01068 -0.01067 -3.04714 D112 -0.96114 -0.00090 0.00000 -0.01659 -0.01659 -0.97773 D113 1.15492 0.00025 0.00000 -0.01342 -0.01342 1.14151 D114 1.16315 -0.00007 0.00000 -0.01259 -0.01259 1.15057 D115 -3.04471 -0.00066 0.00000 -0.01850 -0.01850 -3.06321 D116 -0.92864 0.00049 0.00000 -0.01533 -0.01533 -0.94397 D117 -0.95444 -0.00051 0.00000 -0.01604 -0.01604 -0.97048 D118 1.12088 -0.00109 0.00000 -0.02195 -0.02195 1.09893 D119 -3.04624 0.00006 0.00000 -0.01878 -0.01878 -3.06502 D120 -0.92079 -0.00048 0.00000 0.00857 0.00857 -0.91222 D121 -3.01163 -0.00047 0.00000 0.00936 0.00937 -3.00227 D122 1.18168 -0.00061 0.00000 0.00568 0.00568 1.18736 D123 1.09080 0.00066 0.00000 0.01343 0.01343 1.10423 D124 -1.00004 0.00066 0.00000 0.01423 0.01423 -0.98582 D125 -3.08991 0.00053 0.00000 0.01054 0.01054 -3.07938 D126 -3.08519 0.00015 0.00000 0.01404 0.01404 -3.07115 D127 1.10715 0.00016 0.00000 0.01483 0.01484 1.12199 D128 -0.98272 0.00002 0.00000 0.01115 0.01115 -0.97157 D129 0.90283 0.00058 0.00000 0.00783 0.00784 0.91067 D130 2.98075 0.00060 0.00000 0.00845 0.00846 2.98921 D131 -1.22263 0.00070 0.00000 0.01210 0.01210 -1.21053 D132 -1.10747 -0.00042 0.00000 0.00690 0.00690 -1.10057 D133 0.97046 -0.00040 0.00000 0.00752 0.00752 0.97797 D134 3.05026 -0.00030 0.00000 0.01117 0.01117 3.06142 D135 3.06760 -0.00019 0.00000 0.00566 0.00566 3.07327 D136 -1.13766 -0.00017 0.00000 0.00628 0.00628 -1.13138 D137 0.94214 -0.00008 0.00000 0.00993 0.00993 0.95207 D138 -0.37384 0.00167 0.00000 0.00718 0.00720 -0.36664 D139 2.75752 0.00092 0.00000 -0.01383 -0.01383 2.74368 D140 1.77458 0.00014 0.00000 0.00433 0.00433 1.77891 D141 -1.37725 -0.00061 0.00000 -0.01668 -0.01670 -1.39395 D142 -2.40328 0.00004 0.00000 -0.00209 -0.00208 -2.40536 D143 0.72808 -0.00071 0.00000 -0.02311 -0.02312 0.70496 D144 3.08550 0.00003 0.00000 -0.00024 -0.00024 3.08526 D145 0.97685 -0.00000 0.00000 0.00122 0.00122 0.97807 D146 -1.10694 0.00004 0.00000 0.00149 0.00149 -1.10544 D147 -1.10775 0.00005 0.00000 -0.00024 -0.00024 -1.10799 D148 3.06678 0.00002 0.00000 0.00122 0.00122 3.06800 D149 0.98300 0.00006 0.00000 0.00149 0.00149 0.98449 D150 0.98661 0.00001 0.00000 0.00048 0.00048 0.98709 D151 -1.12204 -0.00002 0.00000 0.00194 0.00194 -1.12010 D152 3.07737 0.00002 0.00000 0.00221 0.00221 3.07958 D153 -3.01143 -0.00065 0.00000 0.01165 0.01165 -2.99978 D154 -0.96483 0.00054 0.00000 0.02569 0.02570 -0.93914 D155 1.09872 0.00001 0.00000 0.01755 0.01755 1.11627 D156 -0.90885 -0.00040 0.00000 0.01746 0.01745 -0.89139 D157 1.13775 0.00080 0.00000 0.03150 0.03150 1.16925 D158 -3.08188 0.00026 0.00000 0.02336 0.02336 -3.05852 D159 1.14901 -0.00056 0.00000 0.01801 0.01801 1.16701 D160 -3.08758 0.00063 0.00000 0.03205 0.03205 -3.05553 D161 -1.02403 0.00010 0.00000 0.02391 0.02391 -1.00012 D162 1.02271 0.00198 0.00000 0.02602 0.02604 1.04875 D163 3.08773 0.00201 0.00000 0.03290 0.03288 3.12061 D164 -1.07336 0.00121 0.00000 0.02809 0.02809 -1.04527 D165 -1.04994 -0.00017 0.00000 0.01634 0.01635 -1.03359 D166 1.01508 -0.00013 0.00000 0.02322 0.02320 1.03828 D167 3.13717 -0.00094 0.00000 0.01841 0.01841 -3.12761 D168 3.10883 0.00072 0.00000 0.01737 0.01740 3.12622 D169 -1.10934 0.00076 0.00000 0.02425 0.02424 -1.08510 D170 1.01276 -0.00004 0.00000 0.01944 0.01945 1.03220 D171 0.59899 0.00124 0.00000 0.05740 0.05739 0.65638 D172 -2.51136 -0.00046 0.00000 0.01129 0.01136 -2.50001 D173 -1.46578 0.00048 0.00000 0.04809 0.04803 -1.41775 D174 1.70706 -0.00123 0.00000 0.00199 0.00200 1.70906 D175 2.74433 0.00122 0.00000 0.05506 0.05502 2.79935 D176 -0.36602 -0.00048 0.00000 0.00895 0.00899 -0.35703 D177 2.81157 0.00088 0.00000 0.01143 0.01143 2.82299 D178 0.68989 0.00038 0.00000 0.00497 0.00496 0.69485 D179 -1.25256 0.00023 0.00000 0.00729 0.00729 -1.24526 D180 -1.43366 0.00137 0.00000 0.01648 0.01648 -1.41718 D181 2.72786 0.00087 0.00000 0.01002 0.01001 2.73787 D182 0.78541 0.00072 0.00000 0.01234 0.01235 0.79775 D183 0.73064 0.00071 0.00000 0.01193 0.01193 0.74257 D184 -1.39104 0.00021 0.00000 0.00547 0.00546 -1.38557 D185 2.94970 0.00006 0.00000 0.00779 0.00780 2.95749 D186 -1.95250 0.00010 0.00000 0.02178 0.02181 -1.93069 D187 0.09017 0.00001 0.00000 0.02159 0.02162 0.11179 D188 2.18873 0.00031 0.00000 0.02362 0.02363 2.21236 D189 2.23599 -0.00062 0.00000 0.01497 0.01498 2.25097 D190 -2.00452 -0.00071 0.00000 0.01478 0.01479 -1.98973 D191 0.09404 -0.00040 0.00000 0.01681 0.01680 0.11084 D192 0.11373 0.00004 0.00000 0.01996 0.01996 0.13369 D193 2.15640 -0.00005 0.00000 0.01977 0.01978 2.17618 D194 -2.02822 0.00026 0.00000 0.02180 0.02178 -2.00644 D195 -0.58382 -0.00024 0.00000 -0.02002 -0.02003 -0.60385 D196 -2.64031 0.00006 0.00000 -0.01374 -0.01374 -2.65405 D197 1.51209 0.00006 0.00000 -0.00923 -0.00921 1.50289 D198 1.59913 -0.00055 0.00000 -0.02127 -0.02127 1.57787 D199 -0.45736 -0.00025 0.00000 -0.01499 -0.01497 -0.47233 D200 -2.58814 -0.00024 0.00000 -0.01048 -0.01044 -2.59858 D201 -2.75320 -0.00001 0.00000 -0.01806 -0.01808 -2.77128 D202 1.47350 0.00028 0.00000 -0.01179 -0.01178 1.46171 D203 -0.65729 0.00029 0.00000 -0.00727 -0.00726 -0.66454 D204 0.02981 0.00014 0.00000 0.00464 0.00464 0.03445 D205 -3.11434 0.00001 0.00000 -0.00157 -0.00157 -3.11591 D206 -3.12963 0.00024 0.00000 0.00760 0.00760 -3.12203 D207 0.00940 0.00011 0.00000 0.00139 0.00139 0.01079 D208 -0.00520 -0.00027 0.00000 -0.00553 -0.00553 -0.01073 D209 3.13842 -0.00016 0.00000 -0.00061 -0.00061 3.13782 D210 3.13774 -0.00041 0.00000 -0.00958 -0.00958 3.12816 D211 -0.00182 -0.00031 0.00000 -0.00466 -0.00466 -0.00648 Item Value Threshold Converged? Maximum Force 0.009999 0.002500 NO RMS Force 0.001247 0.001667 YES Maximum Displacement 0.614838 0.010000 NO RMS Displacement 0.144621 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H36N7O16P3S)] Deg. of freedom 246 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 13.018054 0.982547 0.775638 2 15 0 -0.453465 -4.322519 -1.731217 3 15 0 -3.117832 -3.615519 -0.802287 4 15 0 -7.078529 0.107709 2.600813 5 8 0 -1.578403 -4.006393 -0.530832 6 8 0 0.859907 -3.680276 -1.119083 7 8 0 -3.219090 -2.240150 -0.008229 8 8 0 -5.959862 1.063242 1.963943 9 8 0 -0.867799 -3.303108 -2.895265 10 8 0 -3.983565 -4.608276 0.113045 11 8 0 -7.357019 0.818397 4.015754 12 8 0 -8.371104 0.498776 1.722135 13 8 0 1.436337 0.340136 -0.260765 14 8 0 -5.576077 3.166329 0.371559 15 8 0 -3.107005 0.541009 0.331052 16 8 0 -0.355958 -5.757024 -2.035218 17 8 0 -3.471823 -3.604218 -2.248480 18 8 0 -6.751205 -1.336560 2.664504 19 8 0 3.934735 1.053867 -0.133337 20 8 0 8.525118 0.403977 2.425840 21 7 0 4.429385 -0.283725 1.633932 22 7 0 8.955850 0.971943 0.266247 23 7 0 -0.177371 5.753074 -2.934155 24 7 0 -2.463275 2.643765 -0.387420 25 7 0 -0.478331 3.151665 -1.341896 26 7 0 -2.387354 6.177865 -2.351364 27 7 0 -3.724223 4.653832 -1.048891 28 6 0 2.346980 -1.944597 -0.286592 29 6 0 2.262978 -0.561951 0.446920 30 6 0 11.324639 0.283803 0.539608 31 6 0 0.882706 -2.341833 -0.552437 32 6 0 10.312241 1.436128 0.524289 33 6 0 5.736395 0.316194 1.893706 34 6 0 -4.412376 -1.431393 -0.150039 35 6 0 6.779371 -0.014106 0.817955 36 6 0 3.098467 -1.821063 -1.623480 37 6 0 3.009223 -3.003052 0.613488 38 6 0 -3.411742 1.919037 0.448510 39 6 0 -4.261948 -0.211342 0.736788 40 6 0 -4.887772 2.020439 -0.000554 41 6 0 -5.475415 0.750539 0.644527 42 6 0 3.630438 0.130073 0.624277 43 6 0 8.158977 0.473994 1.257053 44 6 0 -1.307764 5.372451 -2.295265 45 6 0 -2.631939 3.869558 -1.002190 46 6 0 -1.396396 4.154706 -1.589534 47 6 0 -1.142593 2.280646 -0.620858 48 6 0 -3.507051 5.781657 -1.737580 49 1 0 13.659694 -0.201424 0.865045 50 1 0 -1.838688 -3.355536 -3.070488 51 1 0 -4.173377 -5.444793 -0.346374 52 1 0 -6.902378 0.339860 4.728792 53 1 0 -9.079211 -0.157679 1.832357 54 1 0 2.045161 0.998510 -0.657867 55 1 0 -5.158364 3.903994 -0.136491 56 1 0 4.119554 -1.047617 2.217276 57 1 0 8.609150 0.982971 -0.682091 58 1 0 -0.127076 6.691728 -3.301339 59 1 0 0.674863 5.234801 -2.781930 60 1 0 1.814147 -0.735569 1.436723 61 1 0 11.084540 -0.391056 1.364423 62 1 0 11.284227 -0.269156 -0.403727 63 1 0 0.301393 -2.360456 0.375630 64 1 0 0.419330 -1.644724 -1.251209 65 1 0 10.573884 2.167773 -0.246897 66 1 0 10.316323 1.941980 1.493536 67 1 0 6.090839 -0.041897 2.861836 68 1 0 5.612877 1.401933 1.962454 69 1 0 -4.521084 -1.143938 -1.200646 70 1 0 -5.285879 -2.003679 0.179292 71 1 0 6.833010 -1.104550 0.693278 72 1 0 6.473903 0.414321 -0.140583 73 1 0 2.525703 -3.053862 1.598874 74 1 0 2.673307 -1.019779 -2.236217 75 1 0 3.025641 -2.756754 -2.185726 76 1 0 4.159804 -1.600717 -1.466740 77 1 0 2.923061 -3.991891 0.156249 78 1 0 4.074499 -2.796672 0.758329 79 1 0 -3.315667 2.261275 1.489860 80 1 0 -4.141492 -0.536910 1.775931 81 1 0 -4.891119 1.852861 -1.091897 82 1 0 -6.296555 0.350450 0.043512 83 1 0 -0.735899 1.355448 -0.237167 84 1 0 -4.354355 6.458866 -1.815578 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0602146 0.0202799 0.0171238 808 basis functions, 1584 primitive gaussians, 808 cartesian basis functions 200 alpha electrons 200 beta electrons nuclear repulsion energy 7411.7823861835 Hartrees. NAtoms= 84 NActive= 84 NUniq= 84 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) (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) (A) (A) (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= 9.98D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -3831.28697517 A.U. after 13 cycles Convg = 0.2090D-08 -V/T = 2.0071 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.007528568 RMS 0.000888706 Step number 38 out of a maximum of 457 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 7.31D-01 RLast= 2.62D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00194 0.00221 0.00233 0.00251 0.00260 Eigenvalues --- 0.00302 0.00345 0.00378 0.00486 0.00607 Eigenvalues --- 0.00725 0.00823 0.01167 0.01279 0.01499 Eigenvalues --- 0.01673 0.01774 0.01880 0.01938 0.02104 Eigenvalues --- 0.02145 0.02192 0.02223 0.02310 0.02319 Eigenvalues --- 0.02337 0.02376 0.02403 0.02434 0.02535 Eigenvalues --- 0.02591 0.02695 0.02760 0.02890 0.02977 Eigenvalues --- 0.03112 0.03188 0.03242 0.03348 0.03487 Eigenvalues --- 0.03959 0.04371 0.04403 0.04457 0.04491 Eigenvalues --- 0.04580 0.04841 0.05028 0.05059 0.05108 Eigenvalues --- 0.05161 0.05267 0.05310 0.05363 0.05395 Eigenvalues --- 0.05438 0.05452 0.05480 0.05484 0.05509 Eigenvalues --- 0.05520 0.05542 0.05556 0.05588 0.05630 Eigenvalues --- 0.05662 0.05709 0.05758 0.05773 0.05810 Eigenvalues --- 0.05887 0.05991 0.06459 0.06529 0.06681 Eigenvalues --- 0.06862 0.07316 0.07770 0.08969 0.08993 Eigenvalues --- 0.09238 0.09768 0.09892 0.10571 0.10890 Eigenvalues --- 0.11161 0.11650 0.11888 0.12832 0.12937 Eigenvalues --- 0.13093 0.13524 0.13579 0.13620 0.13993 Eigenvalues --- 0.14062 0.14157 0.14265 0.14343 0.15145 Eigenvalues --- 0.15434 0.15700 0.15772 0.15834 0.15935 Eigenvalues --- 0.15991 0.15997 0.15998 0.16002 0.16002 Eigenvalues --- 0.16007 0.16008 0.16025 0.16037 0.16046 Eigenvalues --- 0.16076 0.16123 0.16222 0.16253 0.16483 Eigenvalues --- 0.16567 0.17079 0.17404 0.17902 0.18185 Eigenvalues --- 0.18632 0.19207 0.20153 0.20391 0.20572 Eigenvalues --- 0.20829 0.21591 0.21664 0.21780 0.21819 Eigenvalues --- 0.21946 0.22030 0.22063 0.22079 0.22170 Eigenvalues --- 0.22391 0.22643 0.23191 0.23625 0.23886 Eigenvalues --- 0.24122 0.24468 0.24882 0.24912 0.24986 Eigenvalues --- 0.25004 0.25103 0.25151 0.25458 0.25522 Eigenvalues --- 0.25785 0.26022 0.26344 0.26467 0.26586 Eigenvalues --- 0.26897 0.27141 0.27486 0.27778 0.28026 Eigenvalues --- 0.28295 0.29578 0.33598 0.33865 0.33954 Eigenvalues --- 0.34053 0.34133 0.34141 0.34207 0.34216 Eigenvalues --- 0.34288 0.34298 0.34328 0.34357 0.34433 Eigenvalues --- 0.34470 0.34487 0.34544 0.34568 0.34596 Eigenvalues --- 0.34664 0.34674 0.34717 0.35104 0.35231 Eigenvalues --- 0.36171 0.36719 0.37707 0.38720 0.39039 Eigenvalues --- 0.39312 0.39783 0.40880 0.42509 0.43203 Eigenvalues --- 0.44076 0.44272 0.45390 0.46322 0.47781 Eigenvalues --- 0.48287 0.49654 0.50166 0.50778 0.51243 Eigenvalues --- 0.51402 0.51825 0.52864 0.53374 0.53604 Eigenvalues --- 0.55309 0.55575 0.56396 0.59031 0.61096 Eigenvalues --- 0.61207 0.61862 0.63953 0.64595 0.65228 Eigenvalues --- 0.69404 0.70207 0.73303 0.76455 0.76738 Eigenvalues --- 0.77039 0.79142 0.88847 0.92282 0.93101 Eigenvalues --- 0.93679 0.94493 0.94663 0.97699 0.98941 Eigenvalues --- 0.99268 1.00061 1.00599 1.01124 1.02143 Eigenvalues --- 2.156091000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.81929 0.02269 0.13088 -0.10525 0.25775 DIIS coeff's: -0.59831 0.47295 Cosine: 0.676 > 0.560 Length: 1.601 GDIIS step was calculated using 7 of the last 37 vectors. Iteration 1 RMS(Cart)= 0.16565048 RMS(Int)= 0.00218872 Iteration 2 RMS(Cart)= 0.00829069 RMS(Int)= 0.00006348 Iteration 3 RMS(Cart)= 0.00001480 RMS(Int)= 0.00006334 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006334 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.49042 0.00004 0.00006 0.00013 0.00019 3.49061 R2 2.55042 -0.00001 -0.00006 -0.00002 -0.00008 2.55034 R3 3.16570 0.00178 -0.00673 0.00317 -0.00356 3.16214 R4 2.99516 0.00120 0.00246 0.00197 0.00443 2.99959 R5 3.02703 -0.00115 0.00285 -0.00366 -0.00081 3.02622 R6 2.77714 -0.00008 -0.00001 -0.00012 -0.00013 2.77702 R7 3.04493 -0.00214 0.00272 -0.00711 -0.00439 3.04053 R8 3.00723 -0.00044 0.00149 -0.00071 0.00079 3.00802 R9 3.03117 0.00043 0.00171 -0.00054 0.00118 3.03234 R10 2.81367 0.00048 -0.00240 0.00122 -0.00118 2.81249 R11 3.02950 0.00013 0.00081 0.00087 0.00169 3.03118 R12 3.03811 0.00048 0.00084 0.00084 0.00167 3.03978 R13 3.04461 0.00013 0.00017 -0.00080 -0.00064 3.04397 R14 2.80108 0.00017 -0.00007 0.00050 0.00043 2.80150 R15 2.74696 0.00016 0.00005 -0.00060 -0.00055 2.74641 R16 2.73725 -0.00074 -0.00032 0.00003 -0.00030 2.73696 R17 2.72103 0.00014 0.00043 0.00040 0.00083 2.72186 R18 1.86698 0.00128 -0.00217 0.00242 0.00024 1.86723 R19 1.83883 0.00007 -0.00016 0.00006 -0.00010 1.83873 R20 1.83617 0.00001 0.00002 0.00003 0.00004 1.83621 R21 1.83654 0.00000 -0.00001 0.00010 0.00008 1.83662 R22 2.67108 -0.00029 -0.00056 0.00092 0.00036 2.67144 R23 1.85329 -0.00017 -0.00033 0.00065 0.00032 1.85362 R24 2.62209 -0.00069 -0.00026 -0.00252 -0.00278 2.61931 R25 1.86763 -0.00011 -0.00157 0.00248 0.00091 1.86854 R26 2.67623 -0.00082 0.00061 -0.00003 0.00056 2.67679 R27 2.71526 0.00005 0.00084 -0.00042 0.00043 2.71569 R28 2.32979 0.00041 -0.00001 0.00028 0.00027 2.33006 R29 2.31831 0.00060 -0.00023 -0.00039 -0.00061 2.31769 R30 2.76163 0.00029 -0.00029 -0.00022 -0.00051 2.76112 R31 2.55564 0.00047 0.00052 -0.00044 0.00008 2.55572 R32 1.90836 -0.00013 -0.00003 0.00030 0.00027 1.90863 R33 2.75268 -0.00005 0.00000 0.00038 0.00039 2.75307 R34 2.58047 -0.00032 0.00039 0.00084 0.00123 2.58170 R35 1.90822 0.00016 0.00042 -0.00003 0.00039 1.90861 R36 2.55696 -0.00013 -0.00047 0.00015 -0.00032 2.55665 R37 1.90705 -0.00000 -0.00014 0.00005 -0.00010 1.90696 R38 1.90674 -0.00001 -0.00015 0.00001 -0.00014 1.90660 R39 2.75382 0.00107 -0.00065 0.00161 0.00097 2.75479 R40 2.61094 0.00060 0.00013 0.00056 0.00067 2.61161 R41 2.62566 0.00080 -0.00025 0.00109 0.00083 2.62649 R42 2.61183 -0.00031 -0.00017 -0.00021 -0.00035 2.61148 R43 2.47822 -0.00054 -0.00036 -0.00010 -0.00044 2.47778 R44 2.54753 -0.00021 -0.00004 -0.00016 -0.00020 2.54733 R45 2.52647 -0.00026 0.00014 -0.00058 -0.00043 2.52604 R46 2.54261 0.00024 0.00003 0.00055 0.00058 2.54319 R47 2.53071 0.00013 0.00008 -0.00013 -0.00005 2.53067 R48 2.96200 0.00062 0.00001 -0.00065 -0.00064 2.96136 R49 2.91077 -0.00065 0.00003 -0.00055 -0.00052 2.91025 R50 2.90752 -0.00016 0.00007 -0.00087 -0.00080 2.90672 R51 2.90860 0.00041 0.00035 -0.00037 -0.00002 2.90859 R52 2.91551 0.00018 0.00036 -0.00009 0.00027 2.91578 R53 2.07982 -0.00003 0.00023 -0.00014 0.00009 2.07990 R54 2.89877 -0.00014 -0.00009 -0.00024 -0.00033 2.89844 R55 2.06439 -0.00009 -0.00001 -0.00021 -0.00022 2.06417 R56 2.06774 -0.00001 0.00010 -0.00014 -0.00004 2.06770 R57 2.06973 0.00009 0.00001 0.00041 0.00042 2.07014 R58 2.06055 0.00007 0.00012 0.00043 0.00055 2.06110 R59 2.06879 0.00004 0.00016 -0.00013 0.00004 2.06882 R60 2.06607 -0.00007 -0.00026 0.00009 -0.00017 2.06590 R61 2.89945 0.00053 0.00031 -0.00088 -0.00057 2.89888 R62 2.06243 -0.00024 0.00114 -0.00039 0.00075 2.06318 R63 2.06907 -0.00006 -0.00089 0.00040 -0.00049 2.06857 R64 2.86442 -0.00001 0.00066 -0.00028 0.00038 2.86480 R65 2.06856 0.00001 -0.00027 0.00045 0.00017 2.06873 R66 2.06921 -0.00004 -0.00016 -0.00015 -0.00031 2.06890 R67 2.88724 0.00001 0.00104 -0.00081 0.00023 2.88747 R68 2.07654 -0.00025 -0.00112 0.00014 -0.00098 2.07556 R69 2.06634 0.00031 0.00142 0.00017 0.00159 2.06793 R70 2.06859 -0.00001 -0.00002 0.00007 0.00005 2.06864 R71 2.06745 -0.00016 -0.00012 -0.00008 -0.00020 2.06725 R72 2.06971 0.00009 0.00008 -0.00013 -0.00005 2.06966 R73 2.07643 0.00011 -0.00007 0.00069 0.00061 2.07704 R74 2.06516 -0.00002 -0.00011 0.00020 0.00009 2.06525 R75 2.06870 -0.00006 0.00002 -0.00051 -0.00049 2.06821 R76 2.92181 0.00013 -0.00025 -0.00013 -0.00040 2.92142 R77 2.07936 0.00006 0.00005 0.00003 0.00007 2.07943 R78 2.93135 0.00024 0.00000 -0.00099 -0.00096 2.93039 R79 2.07037 -0.00009 -0.00035 0.00013 -0.00022 2.07015 R80 2.91171 0.00037 -0.00042 0.00115 0.00074 2.91245 R81 2.08652 -0.00014 -0.00050 0.00081 0.00031 2.08683 R82 2.06626 0.00016 0.00026 0.00005 0.00031 2.06656 R83 2.66499 0.00011 0.00008 -0.00011 -0.00004 2.66495 R84 2.64079 0.00028 0.00026 0.00020 0.00045 2.64123 R85 2.04284 0.00018 -0.00026 0.00037 0.00011 2.04295 R86 2.05505 0.00000 0.00008 -0.00002 0.00006 2.05511 A1 1.68351 -0.00004 0.00003 -0.00007 -0.00005 1.68346 A2 1.77546 -0.00357 -0.00523 -0.00385 -0.00907 1.76640 A3 1.79972 0.00237 -0.00107 0.00756 0.00648 1.80620 A4 1.95733 0.00050 0.00875 -0.00298 0.00573 1.96306 A5 1.81020 -0.00128 0.00667 -0.00382 0.00287 1.81306 A6 2.00473 0.00187 -0.00267 0.00162 -0.00104 2.00369 A7 2.08064 -0.00041 -0.00642 0.00121 -0.00520 2.07544 A8 1.75828 -0.00557 -0.00141 -0.00003 -0.00138 1.75690 A9 1.84354 0.00208 -0.00758 0.00373 -0.00385 1.83969 A10 1.97427 0.00177 0.00667 0.00070 0.00737 1.98165 A11 1.78834 0.00171 0.00054 -0.00110 -0.00052 1.78781 A12 2.05214 0.00107 -0.00004 0.00053 0.00052 2.05266 A13 2.01601 -0.00139 0.00032 -0.00322 -0.00294 2.01306 A14 1.77933 -0.00002 -0.00009 -0.00004 -0.00013 1.77920 A15 1.77062 -0.00014 0.00070 0.00094 0.00164 1.77225 A16 2.03056 0.00004 0.00021 -0.00165 -0.00144 2.02912 A17 1.80670 0.00007 -0.00144 -0.00054 -0.00198 1.80472 A18 2.01657 0.00005 0.00132 -0.00009 0.00124 2.01782 A19 2.02317 -0.00003 -0.00085 0.00141 0.00056 2.02373 A20 2.17320 0.00599 0.01496 0.00975 0.02471 2.19791 A21 2.13725 -0.00753 -0.00325 -0.00501 -0.00826 2.12900 A22 2.07845 0.00605 0.00024 -0.00067 -0.00042 2.07803 A23 2.05935 -0.00043 -0.00057 -0.00202 -0.00260 2.05675 A24 1.92762 0.00041 -0.00231 0.00549 0.00318 1.93081 A25 1.94757 0.00023 -0.00219 0.00004 -0.00215 1.94543 A26 1.92527 -0.00001 0.00077 -0.00152 -0.00075 1.92451 A27 1.93772 -0.00010 -0.00105 -0.00047 -0.00152 1.93620 A28 1.84222 -0.00041 -0.00307 0.00436 0.00129 1.84351 A29 1.84302 -0.00081 -0.00079 -0.00793 -0.00872 1.83430 A30 1.88927 0.00060 0.00029 0.00053 0.00091 1.89018 A31 2.13585 0.00054 0.00247 -0.00279 -0.00069 2.13516 A32 2.07401 -0.00034 -0.00099 0.00159 0.00023 2.07424 A33 2.07311 -0.00018 -0.00100 0.00193 0.00055 2.07366 A34 2.13065 -0.00012 0.00002 -0.00165 -0.00143 2.12922 A35 2.07441 0.00018 -0.00108 0.00054 -0.00034 2.07407 A36 2.07722 -0.00006 -0.00029 0.00100 0.00090 2.07812 A37 2.06585 0.00001 0.00215 -0.00018 0.00248 2.06833 A38 2.08277 -0.00000 0.00201 -0.00002 0.00250 2.08527 A39 2.08352 0.00002 0.00221 -0.00006 0.00269 2.08621 A40 2.23573 0.00169 0.00166 0.00022 0.00200 2.23773 A41 2.19574 -0.00121 -0.00155 -0.00084 -0.00225 2.19349 A42 1.84745 -0.00048 -0.00005 -0.00024 -0.00025 1.84720 A43 1.81736 0.00001 -0.00022 0.00017 -0.00005 1.81731 A44 2.06523 -0.00016 -0.00033 -0.00031 -0.00062 2.06461 A45 1.95745 0.00032 -0.00011 0.00125 0.00114 1.95859 A46 1.83104 -0.00101 -0.00073 0.00023 -0.00049 1.83054 A47 1.94118 0.00010 -0.00045 -0.00304 -0.00349 1.93769 A48 1.93479 0.00063 0.00187 -0.00023 0.00165 1.93644 A49 1.91246 0.00027 0.00062 -0.00065 -0.00003 1.91242 A50 1.90986 0.00042 -0.00044 0.00234 0.00191 1.91176 A51 1.93177 -0.00042 -0.00087 0.00135 0.00048 1.93225 A52 1.93908 -0.00039 -0.00004 -0.00219 -0.00224 1.93683 A53 1.86465 -0.00002 -0.00074 0.00077 0.00002 1.86468 A54 1.88857 -0.00018 -0.00101 0.00140 0.00039 1.88895 A55 1.98446 0.00070 0.00307 -0.00262 0.00046 1.98491 A56 1.87923 0.00009 0.00028 0.00303 0.00333 1.88257 A57 1.90586 -0.00025 -0.00180 -0.00025 -0.00203 1.90383 A58 1.89883 -0.00004 -0.00004 0.00009 0.00005 1.89888 A59 1.91635 0.00009 -0.00012 0.00065 0.00052 1.91687 A60 1.91262 0.00007 -0.00008 0.00091 0.00083 1.91345 A61 1.90345 -0.00010 0.00027 -0.00153 -0.00127 1.90218 A62 1.92478 -0.00004 0.00009 -0.00027 -0.00018 1.92461 A63 1.90776 0.00002 -0.00012 0.00015 0.00003 1.90779 A64 1.89615 0.00387 0.00120 0.00114 0.00235 1.89850 A65 1.88213 -0.00116 0.00136 -0.00168 -0.00032 1.88181 A66 1.90941 -0.00139 -0.00187 0.00108 -0.00080 1.90861 A67 1.94195 -0.00063 -0.00154 0.00086 -0.00067 1.94128 A68 1.92806 -0.00116 0.00062 -0.00161 -0.00100 1.92706 A69 1.90534 0.00045 0.00023 0.00024 0.00046 1.90580 A70 1.95729 -0.00012 0.00060 -0.00133 -0.00073 1.95656 A71 1.88675 0.00011 0.00008 0.00105 0.00112 1.88788 A72 1.88384 0.00004 -0.00066 0.00066 -0.00000 1.88384 A73 1.92981 0.00002 -0.00009 0.00082 0.00073 1.93053 A74 1.91373 -0.00002 0.00007 -0.00084 -0.00077 1.91295 A75 1.89061 -0.00001 -0.00002 -0.00031 -0.00033 1.89028 A76 1.97681 0.00024 -0.00082 -0.00149 -0.00231 1.97450 A77 1.88962 0.00009 0.00084 0.00017 0.00102 1.89063 A78 1.89372 -0.00027 -0.00519 0.00021 -0.00500 1.88873 A79 1.90768 -0.00042 0.00068 0.00130 0.00199 1.90967 A80 1.91153 0.00035 0.00588 -0.00145 0.00445 1.91598 A81 1.88210 -0.00000 -0.00157 0.00142 -0.00016 1.88194 A82 1.88638 -0.00422 0.00028 -0.00053 -0.00026 1.88613 A83 1.89906 0.00069 -0.00026 0.00344 0.00318 1.90224 A84 1.91338 0.00184 -0.00002 -0.00310 -0.00312 1.91026 A85 1.93908 0.00091 0.00020 0.00210 0.00230 1.94138 A86 1.90062 0.00109 0.00020 -0.00297 -0.00278 1.89784 A87 1.92484 -0.00036 -0.00040 0.00097 0.00057 1.92541 A88 1.92147 0.00076 0.01298 -0.00558 0.00739 1.92886 A89 1.90324 0.00029 0.00351 0.00188 0.00544 1.90868 A90 1.91810 -0.00041 -0.00142 0.00057 -0.00075 1.91735 A91 1.88131 -0.00052 -0.00552 0.00091 -0.00474 1.87657 A92 1.95953 -0.00020 -0.00873 0.00442 -0.00452 1.95501 A93 1.87862 0.00009 -0.00058 -0.00213 -0.00288 1.87574 A94 1.93418 -0.00012 0.00074 -0.00279 -0.00205 1.93213 A95 1.92342 -0.00000 -0.00048 0.00041 -0.00007 1.92335 A96 1.94455 -0.00005 -0.00029 0.00097 0.00068 1.94523 A97 1.88865 0.00009 0.00006 0.00005 0.00011 1.88875 A98 1.88516 0.00010 0.00011 0.00090 0.00101 1.88617 A99 1.88611 -0.00001 -0.00014 0.00053 0.00038 1.88649 A100 1.94646 0.00011 0.00010 0.00052 0.00062 1.94708 A101 1.92159 0.00010 -0.00059 0.00064 0.00005 1.92164 A102 1.94595 -0.00008 0.00068 -0.00287 -0.00219 1.94376 A103 1.87410 -0.00012 -0.00033 -0.00093 -0.00126 1.87285 A104 1.89471 0.00005 0.00049 0.00004 0.00053 1.89523 A105 1.87828 -0.00007 -0.00039 0.00274 0.00236 1.88064 A106 1.87160 -0.00104 0.00054 -0.00253 -0.00199 1.86961 A107 1.81847 -0.00039 -0.00158 0.00064 -0.00091 1.81756 A108 1.94158 0.00031 0.00020 -0.00013 0.00006 1.94164 A109 2.00658 0.00182 0.00088 0.00122 0.00208 2.00865 A110 1.90855 -0.00011 -0.00001 0.00202 0.00201 1.91056 A111 1.91540 -0.00060 -0.00008 -0.00136 -0.00144 1.91396 A112 1.91348 -0.00067 0.00048 0.00209 0.00255 1.91603 A113 1.86222 -0.00001 -0.00085 0.00074 -0.00003 1.86218 A114 1.91246 -0.00011 -0.00038 -0.00025 -0.00065 1.91181 A115 1.96782 0.00103 -0.00133 -0.00312 -0.00449 1.96333 A116 1.90355 -0.00027 0.00014 0.00101 0.00116 1.90471 A117 1.90359 0.00002 0.00194 -0.00046 0.00147 1.90506 A118 2.03737 -0.00004 0.00105 -0.00164 -0.00062 2.03675 A119 1.95969 -0.00035 -0.00041 -0.00056 -0.00098 1.95871 A120 1.97024 0.00036 -0.00001 0.00183 0.00183 1.97207 A121 1.76037 0.00052 -0.00036 0.00059 0.00030 1.76067 A122 1.85460 -0.00034 -0.00075 -0.00087 -0.00163 1.85298 A123 1.86248 -0.00016 0.00041 0.00064 0.00104 1.86352 A124 1.92128 0.00047 0.00353 -0.00029 0.00322 1.92450 A125 1.91024 -0.00001 -0.00211 -0.00055 -0.00266 1.90757 A126 1.90760 -0.00022 -0.00062 0.00029 -0.00028 1.90732 A127 1.81070 -0.00055 -0.00055 -0.00004 -0.00050 1.81020 A128 1.97499 0.00021 0.00120 -0.00166 -0.00051 1.97448 A129 1.93677 0.00009 -0.00157 0.00224 0.00066 1.93743 A130 2.14389 0.00040 0.00116 0.00037 0.00153 2.14542 A131 2.07627 -0.00057 -0.00081 0.00020 -0.00061 2.07565 A132 2.06258 0.00018 -0.00031 -0.00050 -0.00081 2.06177 A133 2.13877 -0.00038 -0.00048 0.00004 -0.00044 2.13833 A134 2.12359 0.00140 0.00402 -0.00067 0.00335 2.12694 A135 2.02073 -0.00102 -0.00354 0.00072 -0.00282 2.01791 A136 2.07295 -0.00012 -0.00003 -0.00033 -0.00035 2.07260 A137 2.13140 -0.00004 -0.00003 -0.00006 -0.00009 2.13131 A138 2.07874 0.00016 0.00007 0.00037 0.00044 2.07919 A139 2.25452 0.00077 0.00043 0.00184 0.00231 2.25683 A140 1.83394 -0.00012 -0.00025 -0.00013 -0.00041 1.83352 A141 2.19473 -0.00065 -0.00021 -0.00171 -0.00190 2.19283 A142 2.31119 -0.00049 -0.00040 -0.00092 -0.00129 2.30990 A143 1.94324 0.00026 0.00021 0.00028 0.00050 1.94374 A144 2.02873 0.00023 0.00017 0.00062 0.00078 2.02951 A145 1.98259 0.00033 0.00043 -0.00013 0.00025 1.98283 A146 2.11956 0.00014 -0.00161 0.00267 0.00105 2.12062 A147 2.18099 -0.00047 0.00127 -0.00253 -0.00126 2.17973 A148 2.24143 0.00011 0.00040 -0.00018 0.00017 2.24160 A149 2.02090 -0.00010 -0.00046 0.00036 -0.00018 2.02072 A150 2.02081 -0.00000 0.00003 0.00002 -0.00002 2.02079 D1 3.05571 -0.00003 -0.00108 -0.01348 -0.01456 3.04115 D2 0.97382 0.00006 -0.00131 -0.01205 -0.01336 0.96046 D3 -1.12180 -0.00006 -0.00104 -0.01320 -0.01424 -1.13604 D4 2.49369 -0.00289 0.01237 -0.01194 0.00044 2.49413 D5 0.62131 -0.00111 0.00721 -0.00887 -0.00165 0.61966 D6 -1.63862 -0.00262 0.01042 -0.01393 -0.00353 -1.64215 D7 -0.83974 -0.00073 -0.01472 -0.01162 -0.02632 -0.86606 D8 1.02448 0.00030 -0.01560 -0.00587 -0.02145 1.00303 D9 -2.95801 0.00007 -0.02043 -0.00626 -0.02672 -2.98474 D10 -0.85029 -0.00219 -0.14786 0.04250 -0.10539 -0.95568 D11 -2.69623 0.00129 -0.14405 0.04541 -0.09861 -2.79484 D12 1.33161 0.00020 -0.14158 0.04576 -0.09581 1.23580 D13 -2.17179 0.00041 0.04809 -0.03061 0.01747 -2.15431 D14 2.25558 -0.00007 0.04997 -0.03046 0.01958 2.27516 D15 0.03423 -0.00104 0.05094 -0.02960 0.02127 0.05550 D16 2.98745 -0.00219 -0.03690 0.00442 -0.03248 2.95497 D17 -1.39633 -0.00117 -0.04518 0.00806 -0.03712 -1.43345 D18 0.83436 -0.00086 -0.04434 0.00326 -0.04108 0.79328 D19 -1.52416 -0.00262 -0.01435 -0.00611 -0.02048 -1.54464 D20 2.92517 0.00217 -0.01085 -0.00683 -0.01764 2.90752 D21 0.67175 0.00037 -0.01144 -0.00447 -0.01593 0.65582 D22 -3.11466 -0.00060 -0.01425 -0.03916 -0.05341 3.11511 D23 -1.25319 -0.00056 -0.01560 -0.03948 -0.05508 -1.30827 D24 0.95853 -0.00067 -0.01602 -0.03798 -0.05400 0.90452 D25 -1.77573 -0.00010 0.01764 -0.00955 0.00809 -1.76764 D26 2.67412 0.00003 0.01732 -0.01038 0.00694 2.68106 D27 0.44334 -0.00003 0.01868 -0.01173 0.00694 0.45028 D28 2.88486 -0.00024 -0.01386 -0.00722 -0.02107 2.86378 D29 -1.55837 -0.00029 -0.01414 -0.00713 -0.02126 -1.57963 D30 0.66830 -0.00018 -0.01412 -0.00671 -0.02084 0.64746 D31 -2.96679 0.00095 -0.01610 0.02336 0.00726 -2.95953 D32 1.20964 0.00016 -0.01574 0.02265 0.00691 1.21655 D33 -0.86069 0.00106 -0.01574 0.02273 0.00699 -0.85371 D34 3.11288 0.00076 0.02162 0.04498 0.06660 -3.10371 D35 -1.06283 -0.00023 0.02189 0.04919 0.07108 -0.99175 D36 1.04351 0.00087 0.02123 0.05062 0.07184 1.11535 D37 -1.56054 -0.00000 0.00855 0.01843 0.02702 -1.53352 D38 2.74318 0.00041 0.00847 0.01894 0.02734 2.77052 D39 0.61879 0.00043 0.01203 0.01633 0.02838 0.64717 D40 -1.87930 -0.00050 -0.00576 0.01096 0.00521 -1.87409 D41 0.29427 0.00011 -0.00247 0.00684 0.00438 0.29865 D42 2.34441 -0.00028 -0.00546 0.00767 0.00221 2.34662 D43 1.18189 -0.00046 0.00737 -0.02448 -0.01714 1.16475 D44 -3.08113 -0.00007 0.00733 -0.02527 -0.01792 -3.09904 D45 -0.97479 -0.00027 0.00756 -0.02351 -0.01595 -0.99074 D46 -2.79383 -0.00111 -0.00153 0.00210 0.00055 -2.79328 D47 -0.65934 0.00027 -0.00107 0.00260 0.00149 -0.65784 D48 1.40320 -0.00051 -0.00197 0.00129 -0.00070 1.40251 D49 2.47889 0.00077 -0.00372 -0.00329 -0.00701 2.47188 D50 0.34284 -0.00009 -0.00186 -0.00119 -0.00304 0.33980 D51 -1.71573 -0.00005 -0.00348 -0.00093 -0.00442 -1.72014 D52 -1.21885 -0.00077 -0.07135 -0.02887 -0.10021 -1.31906 D53 2.94576 -0.00046 -0.07229 -0.02966 -0.10195 2.84381 D54 0.90753 -0.00035 -0.06807 -0.03154 -0.09963 0.80790 D55 1.90009 -0.00028 -0.07062 0.00974 -0.06088 1.83921 D56 -0.21848 0.00003 -0.07156 0.00894 -0.06262 -0.28110 D57 -2.25671 0.00013 -0.06734 0.00706 -0.06029 -2.31700 D58 -0.02165 0.00026 0.00284 0.01566 0.01849 -0.00316 D59 -3.13068 0.00008 0.00092 0.01331 0.01423 -3.11646 D60 -3.14061 -0.00022 0.00209 -0.02292 -0.02083 3.12175 D61 0.03355 -0.00040 0.00017 -0.02527 -0.02509 0.00846 D62 1.44789 -0.00005 0.00102 -0.01384 -0.01282 1.43507 D63 -2.70339 -0.00004 0.00134 -0.01295 -0.01160 -2.71499 D64 -0.66193 0.00003 0.00100 -0.01241 -0.01140 -0.67333 D65 -1.64763 -0.00002 0.01672 -0.01103 0.00568 -1.64195 D66 0.48427 -0.00001 0.01704 -0.01014 0.00690 0.49117 D67 2.52573 0.00006 0.01671 -0.00960 0.00710 2.53283 D68 0.01902 0.00014 0.00740 0.00415 0.01167 0.03069 D69 -3.10764 -0.00009 0.00262 -0.00250 0.00003 -3.10762 D70 3.11447 0.00012 -0.00832 0.00133 -0.00690 3.10757 D71 -0.01219 -0.00011 -0.01311 -0.00533 -0.01855 -0.03074 D72 0.17455 0.00001 -0.01381 0.00161 -0.01212 0.16243 D73 -2.98189 -0.00007 -0.01278 0.00042 -0.01229 -2.99417 D74 2.97650 0.00011 0.01339 0.00079 0.01411 2.99061 D75 -0.17994 0.00003 0.01442 -0.00040 0.01395 -0.16599 D76 2.67074 -0.00005 -0.03026 0.03757 0.00733 2.67808 D77 0.65813 0.00010 -0.02916 0.03777 0.00861 0.66674 D78 -1.50524 -0.00035 -0.02970 0.03707 0.00737 -1.49787 D79 -0.58422 -0.00004 -0.02519 0.02613 0.00095 -0.58328 D80 -2.59684 0.00011 -0.02409 0.02633 0.00222 -2.59461 D81 1.52298 -0.00034 -0.02463 0.02563 0.00098 1.52396 D82 -0.07553 -0.00023 0.00220 -0.00804 -0.00588 -0.08141 D83 3.06323 -0.00024 0.00108 -0.00799 -0.00697 3.05627 D84 -3.12160 -0.00016 -0.00201 0.00164 -0.00035 -3.12195 D85 0.01716 -0.00018 -0.00312 0.00169 -0.00144 0.01572 D86 -3.06841 0.00005 -0.00001 0.00671 0.00662 -3.06178 D87 0.08258 0.00005 -0.00475 0.00546 0.00067 0.08325 D88 -0.01949 0.00020 0.00417 -0.00261 0.00157 -0.01792 D89 3.13149 0.00019 -0.00057 -0.00386 -0.00438 3.12711 D90 3.13239 -0.00000 0.00224 -0.00371 -0.00146 3.13093 D91 -0.00076 0.00001 0.00109 -0.00112 -0.00002 -0.00078 D92 0.01250 -0.00013 -0.00324 0.00229 -0.00096 0.01154 D93 -3.13887 -0.00011 0.00163 0.00362 0.00525 -3.13362 D94 3.12053 -0.00019 0.00159 -0.00478 -0.00319 3.11734 D95 -0.00668 -0.00011 0.00059 -0.00362 -0.00302 -0.00970 D96 -0.00304 0.00035 0.00027 0.00940 0.00967 0.00664 D97 -3.13357 -0.00045 -0.00248 -0.01337 -0.01586 3.13375 D98 3.13615 0.00006 0.00005 0.00265 0.00269 3.13883 D99 -0.00208 0.00008 0.00138 0.00260 0.00398 0.00190 D100 0.00733 -0.00033 -0.00121 -0.00857 -0.00978 -0.00246 D101 3.13786 0.00048 0.00155 0.01421 0.01575 -3.12957 D102 -0.88574 0.00047 -0.01146 -0.01167 -0.02313 -0.90887 D103 -2.98993 0.00029 -0.01263 -0.00920 -0.02183 -3.01177 D104 1.17938 0.00009 -0.01255 -0.00936 -0.02191 1.15747 D105 1.18042 0.00025 -0.01138 -0.01386 -0.02524 1.15518 D106 -0.92378 0.00007 -0.01255 -0.01140 -0.02394 -0.94772 D107 -3.03764 -0.00013 -0.01246 -0.01155 -0.02402 -3.06166 D108 -2.94556 0.00023 -0.01148 -0.01445 -0.02594 -2.97150 D109 1.23343 0.00005 -0.01265 -0.01199 -0.02464 1.20879 D110 -0.88044 -0.00015 -0.01257 -0.01215 -0.02471 -0.90515 D111 -3.04714 -0.00047 -0.00390 -0.00554 -0.00944 -3.05658 D112 -0.97773 0.00016 -0.00238 -0.00638 -0.00877 -0.98650 D113 1.14151 -0.00049 -0.00272 -0.00660 -0.00932 1.13218 D114 1.15057 -0.00016 -0.00328 -0.00177 -0.00504 1.14552 D115 -3.06321 0.00047 -0.00176 -0.00261 -0.00437 -3.06758 D116 -0.94397 -0.00017 -0.00210 -0.00283 -0.00493 -0.94890 D117 -0.97048 -0.00007 -0.00232 -0.00451 -0.00683 -0.97730 D118 1.09893 0.00056 -0.00081 -0.00535 -0.00615 1.09278 D119 -3.06502 -0.00009 -0.00115 -0.00557 -0.00671 -3.07173 D120 -0.91222 0.00057 -0.00552 0.01031 0.00478 -0.90744 D121 -3.00227 0.00054 -0.00576 0.01177 0.00601 -2.99625 D122 1.18736 0.00059 -0.00507 0.01021 0.00514 1.19249 D123 1.10423 -0.00045 -0.00630 0.00844 0.00215 1.10638 D124 -0.98582 -0.00048 -0.00653 0.00991 0.00338 -0.98244 D125 -3.07938 -0.00043 -0.00584 0.00834 0.00250 -3.07688 D126 -3.07115 -0.00002 -0.00699 0.01180 0.00481 -3.06634 D127 1.12199 -0.00004 -0.00723 0.01326 0.00604 1.12803 D128 -0.97157 0.00000 -0.00654 0.01169 0.00516 -0.96641 D129 0.91067 -0.00027 -0.00241 -0.00065 -0.00307 0.90760 D130 2.98921 -0.00029 -0.00315 -0.00106 -0.00421 2.98500 D131 -1.21053 -0.00036 -0.00358 0.00095 -0.00263 -1.21316 D132 -1.10057 0.00035 -0.00236 -0.00218 -0.00454 -1.10510 D133 0.97797 0.00033 -0.00309 -0.00259 -0.00568 0.97230 D134 3.06142 0.00026 -0.00352 -0.00058 -0.00410 3.05732 D135 3.07327 0.00000 -0.00229 -0.00376 -0.00604 3.06722 D136 -1.13138 -0.00002 -0.00302 -0.00416 -0.00718 -1.13856 D137 0.95207 -0.00008 -0.00345 -0.00215 -0.00561 0.94646 D138 -0.36664 -0.00025 0.00212 -0.01762 -0.01551 -0.38215 D139 2.74368 -0.00006 0.00398 -0.01536 -0.01138 2.73230 D140 1.77891 -0.00030 0.00347 -0.02153 -0.01804 1.76087 D141 -1.39395 -0.00011 0.00533 -0.01926 -0.01392 -1.40787 D142 -2.40536 0.00010 0.00464 -0.01956 -0.01493 -2.42030 D143 0.70496 0.00029 0.00650 -0.01730 -0.01081 0.69415 D144 3.08526 0.00006 -0.00007 0.00987 0.00980 3.09506 D145 0.97807 -0.00000 -0.00051 0.00886 0.00836 0.98642 D146 -1.10544 0.00002 -0.00047 0.00927 0.00880 -1.09664 D147 -1.10799 0.00009 -0.00008 0.00980 0.00971 -1.09828 D148 3.06800 0.00002 -0.00052 0.00880 0.00827 3.07627 D149 0.98449 0.00004 -0.00048 0.00920 0.00872 0.99321 D150 0.98709 0.00003 -0.00001 0.00886 0.00885 0.99594 D151 -1.12010 -0.00004 -0.00045 0.00786 0.00741 -1.11269 D152 3.07958 -0.00002 -0.00041 0.00826 0.00786 3.08743 D153 -2.99978 0.00006 -0.01624 0.02049 0.00430 -2.99548 D154 -0.93914 0.00004 -0.01331 0.01946 0.00618 -0.93295 D155 1.11627 0.00008 -0.01278 0.01832 0.00547 1.12174 D156 -0.89139 0.00003 -0.01521 0.02064 0.00547 -0.88592 D157 1.16925 0.00001 -0.01228 0.01961 0.00736 1.17661 D158 -3.05852 0.00006 -0.01176 0.01847 0.00664 -3.05188 D159 1.16701 -0.00001 -0.01323 0.02227 0.00907 1.17609 D160 -3.05553 -0.00003 -0.01030 0.02124 0.01096 -3.04457 D161 -1.00012 0.00002 -0.00978 0.02010 0.01024 -0.98987 D162 1.04875 -0.00135 -0.00951 0.01874 0.00919 1.05794 D163 3.12061 -0.00116 -0.01111 0.01909 0.00801 3.12862 D164 -1.04527 -0.00064 -0.00943 0.01716 0.00773 -1.03755 D165 -1.03359 -0.00009 -0.00950 0.01362 0.00409 -1.02950 D166 1.03828 0.00010 -0.01110 0.01398 0.00290 1.04118 D167 -3.12761 0.00062 -0.00942 0.01205 0.00263 -3.12498 D168 3.12622 -0.00095 -0.00927 0.01305 0.00375 3.12998 D169 -1.08510 -0.00075 -0.01087 0.01340 0.00257 -1.08253 D170 1.03220 -0.00024 -0.00919 0.01147 0.00229 1.03449 D171 0.65638 0.00011 0.16802 -0.03515 0.13299 0.78937 D172 -2.50001 0.00032 0.17309 -0.02856 0.14452 -2.35549 D173 -1.41775 -0.00035 0.15968 -0.03480 0.12505 -1.29269 D174 1.70906 -0.00014 0.16475 -0.02820 0.13658 1.84564 D175 2.79935 -0.00001 0.16964 -0.03536 0.13419 2.93354 D176 -0.35703 0.00020 0.17471 -0.02876 0.14572 -0.21132 D177 2.82299 -0.00025 0.00353 -0.00415 -0.00061 2.82238 D178 0.69485 -0.00017 0.00372 -0.00299 0.00073 0.69559 D179 -1.24526 -0.00008 0.00366 -0.00365 0.00001 -1.24526 D180 -1.41718 -0.00083 0.00363 -0.00618 -0.00255 -1.41972 D181 2.73787 -0.00075 0.00381 -0.00502 -0.00121 2.73666 D182 0.79775 -0.00066 0.00375 -0.00567 -0.00193 0.79582 D183 0.74257 -0.00010 0.00421 -0.00368 0.00053 0.74309 D184 -1.38557 -0.00002 0.00439 -0.00252 0.00187 -1.38371 D185 2.95749 0.00006 0.00433 -0.00317 0.00114 2.95863 D186 -1.93069 0.00017 0.00535 0.00007 0.00541 -1.92528 D187 0.11179 0.00009 0.00426 -0.00072 0.00353 0.11532 D188 2.21236 -0.00004 0.00265 0.00109 0.00374 2.21610 D189 2.25097 0.00040 0.00611 -0.00116 0.00494 2.25591 D190 -1.98973 0.00031 0.00501 -0.00195 0.00306 -1.98667 D191 0.11084 0.00018 0.00340 -0.00014 0.00327 0.11411 D192 0.13369 0.00005 0.00545 -0.00006 0.00540 0.13909 D193 2.17618 -0.00004 0.00436 -0.00085 0.00352 2.17970 D194 -2.00644 -0.00017 0.00274 0.00096 0.00373 -2.00271 D195 -0.60385 0.00019 -0.00299 0.00340 0.00041 -0.60344 D196 -2.65405 -0.00006 -0.00581 0.00401 -0.00182 -2.65586 D197 1.50289 -0.00003 -0.00607 0.00483 -0.00126 1.50163 D198 1.57787 0.00029 -0.00217 0.00152 -0.00065 1.57722 D199 -0.47233 0.00005 -0.00499 0.00212 -0.00288 -0.47521 D200 -2.59858 0.00008 -0.00525 0.00295 -0.00232 -2.60090 D201 -2.77128 0.00008 -0.00300 0.00101 -0.00198 -2.77326 D202 1.46171 -0.00017 -0.00582 0.00161 -0.00421 1.45750 D203 -0.66454 -0.00014 -0.00608 0.00244 -0.00365 -0.66819 D204 0.03445 0.00001 -0.00263 0.00263 0.00000 0.03445 D205 -3.11591 -0.00001 -0.00143 -0.00006 -0.00149 -3.11741 D206 -3.12203 -0.00008 -0.00161 0.00143 -0.00017 -3.12220 D207 0.01079 -0.00009 -0.00040 -0.00127 -0.00167 0.00912 D208 -0.01073 0.00011 0.00136 -0.00041 0.00095 -0.00978 D209 3.13782 0.00012 0.00041 0.00173 0.00214 3.13996 D210 3.12816 0.00009 0.00029 -0.00036 -0.00008 3.12808 D211 -0.00648 0.00011 -0.00066 0.00178 0.00112 -0.00537 Item Value Threshold Converged? Maximum Force 0.007529 0.002500 NO RMS Force 0.000889 0.001667 YES Maximum Displacement 0.855109 0.010000 NO RMS Displacement 0.167894 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H36N7O16P3S)] Deg. of freedom 246 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 12.941061 1.013780 0.946120 2 15 0 -0.544129 -4.275779 -1.869111 3 15 0 -3.181382 -3.615766 -0.793041 4 15 0 -6.812821 0.192281 2.893176 5 8 0 -1.631648 -4.014211 -0.624554 6 8 0 0.781324 -3.653314 -1.256514 7 8 0 -3.231904 -2.266460 0.049910 8 8 0 -5.758078 1.136190 2.138541 9 8 0 -0.988264 -3.213949 -2.982558 10 8 0 -3.988757 -4.638594 0.143364 11 8 0 -6.924754 0.902282 4.332241 12 8 0 -8.190406 0.602677 2.166188 13 8 0 1.369273 0.361210 -0.361822 14 8 0 -5.462911 3.188245 0.470343 15 8 0 -3.041228 0.526401 0.315860 16 8 0 -0.444939 -5.694377 -2.239613 17 8 0 -3.630121 -3.560394 -2.211003 18 8 0 -6.497785 -1.256172 2.915971 19 8 0 3.875760 1.052610 -0.214236 20 8 0 8.457029 0.273109 2.509762 21 7 0 4.336022 -0.287480 1.561831 22 7 0 8.886633 0.947652 0.380795 23 7 0 -0.250253 5.610275 -3.257221 24 7 0 -2.419402 2.599077 -0.499419 25 7 0 -0.495168 3.046993 -1.598194 26 7 0 -2.406952 6.093316 -2.538046 27 7 0 -3.682859 4.623726 -1.117453 28 6 0 2.270308 -1.924841 -0.407974 29 6 0 2.185987 -0.552165 0.343289 30 6 0 11.265368 0.295227 0.649966 31 6 0 0.805659 -2.327454 -0.661793 32 6 0 10.231354 1.427890 0.669831 33 6 0 5.634427 0.316634 1.851765 34 6 0 -4.413477 -1.432444 -0.027385 35 6 0 6.731535 -0.112251 0.869099 36 6 0 3.003632 -1.774303 -1.751679 37 6 0 2.952649 -2.990649 0.468080 38 6 0 -3.317010 1.911811 0.420938 39 6 0 -4.174514 -0.198831 0.820742 40 6 0 -4.820103 2.024743 0.077553 41 6 0 -5.376909 0.780095 0.795965 42 6 0 3.554533 0.132458 0.541052 43 6 0 8.097548 0.382560 1.342277 44 6 0 -1.342741 5.265956 -2.537288 45 6 0 -2.606567 3.815845 -1.127418 46 6 0 -1.408450 4.063682 -1.803141 47 6 0 -1.125034 2.203951 -0.816052 48 6 0 -3.491908 5.730694 -1.846522 49 1 0 13.600778 -0.161734 1.011782 50 1 0 -1.944385 -3.323668 -3.206449 51 1 0 -4.220541 -5.453024 -0.335939 52 1 0 -6.394623 0.419397 4.987944 53 1 0 -8.883763 -0.056189 2.338630 54 1 0 1.983737 1.020018 -0.749835 55 1 0 -5.056564 3.904381 -0.077136 56 1 0 4.003823 -1.035832 2.153201 57 1 0 8.550307 0.984423 -0.570844 58 1 0 -0.208277 6.536470 -3.655616 59 1 0 0.597071 5.070848 -3.162381 60 1 0 1.728851 -0.733698 1.327908 61 1 0 11.024137 -0.420088 1.439445 62 1 0 11.250016 -0.215179 -0.317752 63 1 0 0.237939 -2.369384 0.274154 64 1 0 0.328220 -1.618530 -1.339346 65 1 0 10.485883 2.195078 -0.068524 66 1 0 10.217056 1.894197 1.658515 67 1 0 5.925210 0.035238 2.865798 68 1 0 5.518914 1.404860 1.826053 69 1 0 -4.593239 -1.165466 -1.073728 70 1 0 -5.271693 -1.977595 0.378690 71 1 0 6.773721 -1.208954 0.826476 72 1 0 6.491000 0.246614 -0.136313 73 1 0 2.485869 -3.056634 1.460971 74 1 0 2.565345 -0.964093 -2.343105 75 1 0 2.926795 -2.699879 -2.329703 76 1 0 4.066016 -1.551885 -1.605509 77 1 0 2.863170 -3.974510 0.000736 78 1 0 4.018495 -2.778167 0.597068 79 1 0 -3.142593 2.276641 1.444331 80 1 0 -3.982134 -0.505685 1.854619 81 1 0 -4.903294 1.830878 -1.006414 82 1 0 -6.246581 0.379002 0.268037 83 1 0 -0.708110 1.280509 -0.439006 84 1 0 -4.323165 6.431551 -1.868966 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0588522 0.0205325 0.0175775 808 basis functions, 1584 primitive gaussians, 808 cartesian basis functions 200 alpha electrons 200 beta electrons nuclear repulsion energy 7431.8844093230 Hartrees. NAtoms= 84 NActive= 84 NUniq= 84 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) (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) (A) (A) (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= 9.98D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -3831.28705517 A.U. after 12 cycles Convg = 0.8316D-08 -V/T = 2.0071 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.008238865 RMS 0.000596997 Step number 39 out of a maximum of 457 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 2.53D-01 RLast= 4.86D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00198 0.00219 0.00233 0.00252 0.00260 Eigenvalues --- 0.00314 0.00344 0.00381 0.00490 0.00571 Eigenvalues --- 0.00678 0.00739 0.01142 0.01174 0.01383 Eigenvalues --- 0.01680 0.01771 0.01887 0.01937 0.02103 Eigenvalues --- 0.02137 0.02188 0.02223 0.02312 0.02324 Eigenvalues --- 0.02339 0.02375 0.02408 0.02447 0.02536 Eigenvalues --- 0.02584 0.02697 0.02784 0.02892 0.02957 Eigenvalues --- 0.03104 0.03180 0.03230 0.03345 0.03476 Eigenvalues --- 0.03966 0.04400 0.04413 0.04478 0.04497 Eigenvalues --- 0.04540 0.04860 0.05018 0.05060 0.05113 Eigenvalues --- 0.05141 0.05261 0.05307 0.05357 0.05399 Eigenvalues --- 0.05441 0.05449 0.05485 0.05487 0.05507 Eigenvalues --- 0.05531 0.05532 0.05556 0.05590 0.05625 Eigenvalues --- 0.05643 0.05712 0.05767 0.05782 0.05822 Eigenvalues --- 0.05924 0.05992 0.06463 0.06537 0.06689 Eigenvalues --- 0.06927 0.07348 0.07747 0.08977 0.09059 Eigenvalues --- 0.09314 0.09761 0.09880 0.10545 0.10885 Eigenvalues --- 0.11214 0.11666 0.11897 0.12841 0.12934 Eigenvalues --- 0.13239 0.13533 0.13615 0.13677 0.14009 Eigenvalues --- 0.14118 0.14180 0.14285 0.14463 0.15215 Eigenvalues --- 0.15403 0.15697 0.15781 0.15854 0.15950 Eigenvalues --- 0.15993 0.15997 0.15999 0.16000 0.16002 Eigenvalues --- 0.16005 0.16016 0.16028 0.16041 0.16056 Eigenvalues --- 0.16103 0.16122 0.16221 0.16293 0.16504 Eigenvalues --- 0.16571 0.17084 0.17689 0.18004 0.18340 Eigenvalues --- 0.18735 0.19172 0.20225 0.20405 0.20919 Eigenvalues --- 0.21093 0.21613 0.21664 0.21799 0.21815 Eigenvalues --- 0.21955 0.22038 0.22067 0.22078 0.22214 Eigenvalues --- 0.22618 0.22805 0.23191 0.23756 0.23964 Eigenvalues --- 0.24400 0.24697 0.24887 0.24978 0.25004 Eigenvalues --- 0.25056 0.25185 0.25317 0.25549 0.25569 Eigenvalues --- 0.25932 0.26034 0.26374 0.26576 0.26664 Eigenvalues --- 0.26969 0.27348 0.27653 0.28023 0.28211 Eigenvalues --- 0.29118 0.29615 0.33603 0.33868 0.33954 Eigenvalues --- 0.34056 0.34137 0.34141 0.34209 0.34221 Eigenvalues --- 0.34294 0.34298 0.34330 0.34394 0.34440 Eigenvalues --- 0.34470 0.34487 0.34543 0.34569 0.34608 Eigenvalues --- 0.34674 0.34695 0.34734 0.35117 0.35241 Eigenvalues --- 0.36178 0.36707 0.38075 0.38738 0.39094 Eigenvalues --- 0.39818 0.40240 0.40889 0.42606 0.43207 Eigenvalues --- 0.44095 0.44259 0.45324 0.47391 0.47815 Eigenvalues --- 0.48270 0.49692 0.50196 0.50811 0.51394 Eigenvalues --- 0.51585 0.51935 0.52911 0.53383 0.55284 Eigenvalues --- 0.55447 0.55976 0.58365 0.59202 0.61096 Eigenvalues --- 0.61230 0.61878 0.63977 0.64583 0.65283 Eigenvalues --- 0.69868 0.70176 0.74233 0.76619 0.76969 Eigenvalues --- 0.77041 0.79179 0.89030 0.92482 0.93166 Eigenvalues --- 0.93837 0.94525 0.94530 0.97722 0.98922 Eigenvalues --- 0.99264 1.00143 1.00647 1.01153 1.02221 Eigenvalues --- 2.157561000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.87933 0.53655 0.07449 -0.32792 -0.05044 DIIS coeff's: -0.01393 -0.21735 0.11928 Cosine: 0.716 > 0.490 Length: 1.272 GDIIS step was calculated using 8 of the last 38 vectors. Iteration 1 RMS(Cart)= 0.06022154 RMS(Int)= 0.00146999 Iteration 2 RMS(Cart)= 0.00532996 RMS(Int)= 0.00008804 Iteration 3 RMS(Cart)= 0.00000722 RMS(Int)= 0.00008800 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008800 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.49061 -0.00006 -0.00015 0.00001 -0.00014 3.49047 R2 2.55034 0.00000 0.00015 -0.00007 0.00007 2.55041 R3 3.16214 -0.00164 0.00564 0.00186 0.00750 3.16964 R4 2.99959 0.00002 0.00235 0.00059 0.00293 3.00252 R5 3.02622 -0.00004 -0.00228 -0.00265 -0.00493 3.02129 R6 2.77702 -0.00017 -0.00032 -0.00015 -0.00047 2.77655 R7 3.04053 -0.00116 -0.00608 -0.00318 -0.00926 3.03127 R8 3.00802 0.00048 -0.00117 -0.00051 -0.00169 3.00633 R9 3.03234 0.00092 0.00006 0.00002 0.00008 3.03242 R10 2.81249 -0.00009 0.00209 0.00085 0.00294 2.81543 R11 3.03118 -0.00034 0.00118 -0.00019 0.00098 3.03217 R12 3.03978 0.00001 0.00145 -0.00017 0.00129 3.04107 R13 3.04397 0.00009 0.00130 -0.00094 0.00036 3.04433 R14 2.80150 0.00004 -0.00013 0.00028 0.00015 2.80166 R15 2.74641 0.00019 0.00096 -0.00058 0.00038 2.74680 R16 2.73696 0.00010 0.00097 -0.00040 0.00056 2.73752 R17 2.72186 0.00020 0.00059 0.00069 0.00129 2.72315 R18 1.86723 -0.00202 0.00355 0.00043 0.00398 1.87121 R19 1.83873 -0.00006 -0.00021 0.00019 -0.00002 1.83871 R20 1.83621 -0.00002 -0.00004 0.00003 -0.00000 1.83621 R21 1.83662 -0.00000 -0.00007 0.00009 0.00001 1.83663 R22 2.67144 -0.00105 -0.00049 -0.00231 -0.00280 2.66864 R23 1.85362 -0.00028 0.00069 -0.00013 0.00056 1.85418 R24 2.61931 0.00146 0.00004 0.00081 0.00085 2.62016 R25 1.86854 -0.00006 -0.00060 0.00104 0.00045 1.86899 R26 2.67679 0.00028 -0.00029 0.00047 0.00017 2.67696 R27 2.71569 0.00018 -0.00056 0.00059 0.00002 2.71572 R28 2.33006 -0.00020 0.00019 0.00023 0.00042 2.33048 R29 2.31769 0.00053 -0.00021 0.00065 0.00044 2.31813 R30 2.76112 -0.00019 -0.00026 0.00070 0.00044 2.76155 R31 2.55572 0.00038 -0.00217 0.00123 -0.00095 2.55477 R32 1.90863 -0.00015 -0.00037 0.00006 -0.00031 1.90832 R33 2.75307 -0.00017 -0.00050 0.00020 -0.00030 2.75277 R34 2.58170 -0.00048 -0.00044 -0.00042 -0.00085 2.58084 R35 1.90861 -0.00016 -0.00031 -0.00002 -0.00033 1.90828 R36 2.55665 -0.00022 0.00048 -0.00025 0.00023 2.55688 R37 1.90696 -0.00008 0.00007 -0.00005 0.00002 1.90698 R38 1.90660 -0.00009 0.00012 -0.00009 0.00002 1.90662 R39 2.75479 -0.00047 -0.00115 0.00124 0.00009 2.75488 R40 2.61161 -0.00072 -0.00025 0.00005 -0.00020 2.61141 R41 2.62649 -0.00031 0.00071 0.00003 0.00076 2.62725 R42 2.61148 0.00015 -0.00022 0.00011 -0.00013 2.61135 R43 2.47778 0.00018 0.00008 -0.00011 -0.00004 2.47774 R44 2.54733 0.00015 0.00012 -0.00008 0.00004 2.54737 R45 2.52604 0.00021 0.00031 -0.00029 0.00001 2.52606 R46 2.54319 -0.00033 -0.00026 0.00009 -0.00017 2.54302 R47 2.53067 0.00002 -0.00011 0.00025 0.00014 2.53081 R48 2.96136 0.00006 -0.00009 0.00061 0.00053 2.96188 R49 2.91025 0.00004 0.00016 0.00021 0.00037 2.91062 R50 2.90672 0.00024 0.00047 -0.00021 0.00026 2.90698 R51 2.90859 0.00035 -0.00072 0.00131 0.00059 2.90918 R52 2.91578 -0.00003 0.00164 -0.00033 0.00131 2.91709 R53 2.07990 -0.00005 0.00105 -0.00055 0.00049 2.08039 R54 2.89844 0.00002 0.00034 -0.00044 -0.00010 2.89834 R55 2.06417 -0.00002 0.00034 -0.00039 -0.00006 2.06411 R56 2.06770 0.00003 0.00006 -0.00007 -0.00001 2.06768 R57 2.07014 -0.00001 -0.00011 0.00026 0.00015 2.07030 R58 2.06110 -0.00010 -0.00021 -0.00000 -0.00022 2.06088 R59 2.06882 0.00002 -0.00001 0.00001 0.00001 2.06883 R60 2.06590 -0.00000 0.00012 -0.00010 0.00002 2.06592 R61 2.89888 0.00055 -0.00340 0.00312 -0.00028 2.89860 R62 2.06318 -0.00005 0.00008 -0.00116 -0.00108 2.06210 R63 2.06857 -0.00014 0.00048 -0.00014 0.00034 2.06891 R64 2.86480 0.00035 -0.00015 0.00081 0.00066 2.86547 R65 2.06873 -0.00013 0.00018 -0.00002 0.00016 2.06889 R66 2.06890 -0.00002 -0.00028 -0.00005 -0.00033 2.06857 R67 2.88747 -0.00034 -0.00030 -0.00017 -0.00047 2.88699 R68 2.07556 -0.00031 0.00157 -0.00080 0.00077 2.07633 R69 2.06793 0.00017 -0.00057 0.00067 0.00010 2.06802 R70 2.06864 -0.00011 -0.00012 -0.00008 -0.00021 2.06843 R71 2.06725 -0.00008 0.00037 -0.00061 -0.00024 2.06701 R72 2.06966 0.00003 0.00002 0.00018 0.00020 2.06985 R73 2.07704 -0.00001 -0.00002 0.00034 0.00032 2.07736 R74 2.06525 -0.00001 -0.00012 0.00011 -0.00001 2.06524 R75 2.06821 0.00003 -0.00007 -0.00005 -0.00011 2.06809 R76 2.92142 -0.00016 0.00172 -0.00146 0.00026 2.92168 R77 2.07943 0.00004 0.00030 -0.00026 0.00004 2.07947 R78 2.93039 0.00060 -0.00090 0.00198 0.00108 2.93147 R79 2.07015 -0.00013 0.00002 -0.00016 -0.00014 2.07001 R80 2.91245 -0.00037 0.00242 -0.00252 -0.00010 2.91234 R81 2.08683 -0.00013 0.00015 -0.00048 -0.00033 2.08651 R82 2.06656 0.00012 -0.00017 0.00039 0.00022 2.06678 R83 2.66495 -0.00004 -0.00015 0.00002 -0.00012 2.66483 R84 2.64123 -0.00031 -0.00001 -0.00036 -0.00038 2.64085 R85 2.04295 -0.00017 -0.00034 0.00055 0.00020 2.04315 R86 2.05511 -0.00001 -0.00002 -0.00006 -0.00009 2.05502 A1 1.68346 -0.00004 0.00038 -0.00073 -0.00035 1.68310 A2 1.76640 0.00360 0.00092 0.00370 0.00462 1.77102 A3 1.80620 -0.00331 -0.00339 -0.00185 -0.00523 1.80097 A4 1.96306 -0.00093 -0.00147 -0.00589 -0.00738 1.95568 A5 1.81306 -0.00070 -0.00076 0.00012 -0.00063 1.81244 A6 2.00369 0.00000 -0.00045 0.00024 -0.00021 2.00347 A7 2.07544 0.00144 0.00444 0.00382 0.00828 2.08372 A8 1.75690 0.00139 0.00056 -0.00112 -0.00057 1.75634 A9 1.83969 -0.00018 0.00782 0.00145 0.00927 1.84896 A10 1.98165 -0.00137 -0.00570 0.00017 -0.00551 1.97613 A11 1.78781 -0.00088 0.00110 0.00019 0.00127 1.78908 A12 2.05266 0.00078 -0.00033 0.00265 0.00232 2.05498 A13 2.01306 0.00035 -0.00186 -0.00311 -0.00497 2.00809 A14 1.77920 -0.00003 0.00011 -0.00023 -0.00012 1.77909 A15 1.77225 -0.00022 -0.00073 0.00002 -0.00070 1.77155 A16 2.02912 0.00023 0.00101 -0.00047 0.00054 2.02966 A17 1.80472 0.00020 0.00112 -0.00002 0.00111 1.80583 A18 2.01782 -0.00006 -0.00083 0.00019 -0.00064 2.01718 A19 2.02373 -0.00014 -0.00058 0.00045 -0.00013 2.02360 A20 2.19791 -0.00824 -0.00401 -0.00262 -0.00663 2.19128 A21 2.12900 0.00102 -0.00297 -0.00165 -0.00462 2.12438 A22 2.07803 -0.00136 -0.00254 0.00219 -0.00035 2.07768 A23 2.05675 -0.00029 -0.00254 -0.00116 -0.00370 2.05306 A24 1.93081 -0.00059 -0.00079 0.00357 0.00278 1.93359 A25 1.94543 0.00005 0.00022 0.00157 0.00179 1.94721 A26 1.92451 0.00003 -0.00122 -0.00039 -0.00161 1.92290 A27 1.93620 -0.00007 -0.00011 -0.00053 -0.00063 1.93556 A28 1.84351 -0.00040 0.00009 -0.00307 -0.00297 1.84054 A29 1.83430 0.00191 0.00581 -0.00271 0.00310 1.83740 A30 1.89018 -0.00011 -0.00182 0.00208 0.00025 1.89043 A31 2.13516 -0.00028 -0.00261 0.00092 -0.00271 2.13246 A32 2.07424 0.00013 0.00276 -0.00121 0.00054 2.07478 A33 2.07366 0.00015 0.00153 -0.00009 0.00042 2.07409 A34 2.12922 -0.00004 0.00148 -0.00157 -0.00006 2.12916 A35 2.07407 0.00013 -0.00037 0.00154 0.00120 2.07527 A36 2.07812 -0.00008 -0.00044 -0.00007 -0.00048 2.07764 A37 2.06833 0.00001 -0.00165 0.00026 -0.00127 2.06706 A38 2.08527 -0.00005 -0.00160 -0.00004 -0.00152 2.08375 A39 2.08621 0.00004 -0.00210 0.00063 -0.00136 2.08485 A40 2.23773 -0.00104 -0.00473 0.00230 -0.00249 2.23524 A41 2.19349 0.00086 0.00379 -0.00134 0.00237 2.19586 A42 1.84720 0.00018 0.00033 -0.00071 -0.00043 1.84678 A43 1.81731 -0.00010 0.00086 -0.00067 0.00018 1.81749 A44 2.06461 0.00004 0.00029 -0.00029 -0.00001 2.06461 A45 1.95859 -0.00031 -0.00014 0.00016 0.00002 1.95860 A46 1.83054 -0.00020 0.00021 -0.00148 -0.00127 1.82928 A47 1.93769 -0.00003 -0.00037 -0.00197 -0.00234 1.93535 A48 1.93644 0.00025 0.00146 0.00106 0.00252 1.93896 A49 1.91242 0.00014 0.00022 0.00040 0.00062 1.91305 A50 1.91176 -0.00005 -0.00120 0.00146 0.00026 1.91202 A51 1.93225 -0.00012 -0.00034 0.00048 0.00015 1.93240 A52 1.93683 0.00003 -0.00150 -0.00060 -0.00210 1.93474 A53 1.86468 -0.00024 0.00054 -0.00146 -0.00091 1.86377 A54 1.88895 -0.00015 0.00453 -0.00375 0.00078 1.88973 A55 1.98491 0.00037 0.00253 -0.00012 0.00241 1.98733 A56 1.88257 -0.00011 -0.00198 0.00364 0.00167 1.88423 A57 1.90383 0.00008 -0.00399 0.00205 -0.00195 1.90188 A58 1.89888 0.00001 0.00042 -0.00016 0.00026 1.89914 A59 1.91687 -0.00002 -0.00085 0.00102 0.00017 1.91704 A60 1.91345 -0.00001 -0.00035 0.00062 0.00027 1.91373 A61 1.90218 0.00002 0.00111 -0.00145 -0.00034 1.90184 A62 1.92461 -0.00001 0.00020 -0.00049 -0.00029 1.92432 A63 1.90779 0.00001 -0.00053 0.00046 -0.00007 1.90772 A64 1.89850 -0.00024 -0.00037 0.00230 0.00192 1.90042 A65 1.88181 0.00023 -0.00064 -0.00070 -0.00133 1.88048 A66 1.90861 -0.00006 0.00158 -0.00120 0.00038 1.90900 A67 1.94128 0.00003 -0.00092 0.00005 -0.00088 1.94040 A68 1.92706 0.00002 0.00015 -0.00082 -0.00067 1.92638 A69 1.90580 0.00001 0.00023 0.00036 0.00059 1.90639 A70 1.95656 0.00008 0.00004 -0.00050 -0.00046 1.95610 A71 1.88788 -0.00007 -0.00035 0.00067 0.00031 1.88819 A72 1.88384 -0.00003 0.00037 -0.00030 0.00008 1.88392 A73 1.93053 -0.00002 -0.00037 0.00037 -0.00000 1.93053 A74 1.91295 0.00000 0.00056 -0.00052 0.00005 1.91300 A75 1.89028 0.00003 -0.00026 0.00030 0.00004 1.89032 A76 1.97450 0.00033 -0.00103 0.00111 0.00006 1.97456 A77 1.89063 0.00012 0.00055 0.00116 0.00170 1.89233 A78 1.88873 -0.00018 0.00251 -0.00144 0.00103 1.88975 A79 1.90967 -0.00044 0.00189 -0.00380 -0.00191 1.90776 A80 1.91598 -0.00011 -0.00291 0.00069 -0.00222 1.91376 A81 1.88194 0.00029 -0.00093 0.00241 0.00149 1.88344 A82 1.88613 0.00116 0.00122 -0.00145 -0.00022 1.88591 A83 1.90224 -0.00040 -0.00154 0.00040 -0.00114 1.90110 A84 1.91026 -0.00051 0.00074 -0.00278 -0.00203 1.90822 A85 1.94138 0.00001 -0.00307 0.00246 -0.00062 1.94077 A86 1.89784 -0.00038 0.00186 0.00020 0.00207 1.89991 A87 1.92541 0.00013 0.00083 0.00103 0.00185 1.92727 A88 1.92886 -0.00089 -0.00246 -0.00030 -0.00278 1.92608 A89 1.90868 0.00000 -0.00295 0.00327 0.00043 1.90912 A90 1.91735 -0.00008 0.00234 -0.00279 -0.00041 1.91694 A91 1.87657 0.00017 0.00278 -0.00121 0.00147 1.87804 A92 1.95501 0.00068 0.00231 0.00059 0.00261 1.95762 A93 1.87574 0.00015 -0.00173 0.00063 -0.00126 1.87448 A94 1.93213 0.00014 -0.00034 -0.00009 -0.00043 1.93170 A95 1.92335 -0.00001 0.00057 -0.00009 0.00048 1.92383 A96 1.94523 -0.00007 0.00007 -0.00056 -0.00049 1.94474 A97 1.88875 -0.00000 -0.00054 0.00101 0.00046 1.88922 A98 1.88617 -0.00003 0.00057 0.00034 0.00090 1.88708 A99 1.88649 -0.00002 -0.00034 -0.00056 -0.00091 1.88558 A100 1.94708 0.00002 -0.00019 0.00044 0.00025 1.94733 A101 1.92164 0.00000 -0.00081 0.00046 -0.00034 1.92130 A102 1.94376 0.00027 0.00034 -0.00078 -0.00044 1.94332 A103 1.87285 -0.00003 -0.00002 -0.00077 -0.00079 1.87205 A104 1.89523 -0.00011 0.00055 0.00052 0.00107 1.89631 A105 1.88064 -0.00017 0.00015 0.00011 0.00027 1.88091 A106 1.86961 0.00048 -0.00049 0.00195 0.00146 1.87107 A107 1.81756 0.00021 0.00015 0.00060 0.00075 1.81831 A108 1.94164 0.00000 0.00042 -0.00002 0.00041 1.94205 A109 2.00865 -0.00082 0.00027 -0.00095 -0.00067 2.00798 A110 1.91056 0.00010 -0.00058 0.00047 -0.00011 1.91045 A111 1.91396 0.00005 0.00026 -0.00194 -0.00168 1.91228 A112 1.91603 0.00047 -0.00144 0.00042 -0.00102 1.91500 A113 1.86218 -0.00034 0.00060 -0.00042 0.00018 1.86236 A114 1.91181 0.00007 -0.00100 0.00181 0.00081 1.91262 A115 1.96333 -0.00000 -0.00042 0.00009 -0.00033 1.96300 A116 1.90471 -0.00030 0.00177 -0.00196 -0.00018 1.90452 A117 1.90506 0.00010 0.00041 0.00018 0.00059 1.90565 A118 2.03675 0.00011 0.00030 -0.00099 -0.00070 2.03606 A119 1.95871 -0.00003 -0.00084 0.00109 0.00025 1.95896 A120 1.97207 -0.00009 0.00090 -0.00079 0.00011 1.97218 A121 1.76067 -0.00014 -0.00060 0.00154 0.00093 1.76160 A122 1.85298 0.00004 0.00053 -0.00039 0.00015 1.85312 A123 1.86352 0.00012 -0.00047 -0.00023 -0.00071 1.86282 A124 1.92450 0.00028 0.00076 0.00244 0.00320 1.92770 A125 1.90757 -0.00045 0.00197 -0.00399 -0.00203 1.90555 A126 1.90732 -0.00004 -0.00042 -0.00113 -0.00155 1.90577 A127 1.81020 0.00028 0.00086 -0.00066 0.00020 1.81041 A128 1.97448 -0.00006 -0.00108 0.00122 0.00014 1.97462 A129 1.93743 -0.00002 -0.00191 0.00198 0.00008 1.93751 A130 2.14542 -0.00021 -0.00209 0.00204 -0.00006 2.14536 A131 2.07565 -0.00000 0.00051 -0.00129 -0.00079 2.07487 A132 2.06177 0.00022 0.00149 -0.00050 0.00098 2.06276 A133 2.13833 0.00013 0.00112 -0.00140 -0.00035 2.13798 A134 2.12694 -0.00051 -0.00276 0.00193 -0.00090 2.12604 A135 2.01791 0.00038 0.00180 -0.00050 0.00124 2.01915 A136 2.07260 0.00010 0.00010 -0.00011 -0.00001 2.07259 A137 2.13131 -0.00000 0.00014 -0.00014 0.00001 2.13131 A138 2.07919 -0.00010 -0.00023 0.00022 -0.00001 2.07918 A139 2.25683 -0.00080 -0.00062 -0.00000 -0.00062 2.25621 A140 1.83352 0.00021 0.00020 0.00032 0.00052 1.83404 A141 2.19283 0.00059 0.00042 -0.00032 0.00010 2.19293 A142 2.30990 0.00034 0.00052 -0.00041 0.00011 2.31001 A143 1.94374 -0.00015 -0.00040 0.00025 -0.00016 1.94358 A144 2.02951 -0.00018 -0.00011 0.00015 0.00005 2.02956 A145 1.98283 -0.00013 -0.00093 0.00081 -0.00013 1.98270 A146 2.12062 0.00012 -0.00103 0.00203 0.00097 2.12158 A147 2.17973 0.00002 0.00206 -0.00286 -0.00084 2.17889 A148 2.24160 -0.00003 -0.00024 0.00009 -0.00014 2.24146 A149 2.02072 0.00002 0.00024 -0.00017 0.00009 2.02081 A150 2.02079 0.00002 0.00004 0.00007 0.00013 2.02091 D1 3.04115 0.00002 0.00426 -0.00328 0.00098 3.04213 D2 0.96046 -0.00000 0.00316 -0.00202 0.00114 0.96160 D3 -1.13604 0.00001 0.00456 -0.00361 0.00095 -1.13508 D4 2.49413 -0.00055 -0.00565 -0.01164 -0.01728 2.47685 D5 0.61966 0.00000 -0.00416 -0.01240 -0.01656 0.60310 D6 -1.64215 0.00122 -0.00636 -0.01202 -0.01840 -1.66054 D7 -0.86606 0.00075 0.00992 -0.01019 -0.00024 -0.86630 D8 1.00303 -0.00183 0.00639 -0.01096 -0.00454 0.99849 D9 -2.98474 -0.00051 0.01144 -0.00561 0.00578 -2.97896 D10 -0.95568 0.00312 0.09400 0.03063 0.12462 -0.83106 D11 -2.79484 0.00053 0.09428 0.02721 0.12152 -2.67332 D12 1.23580 0.00006 0.09218 0.02384 0.11599 1.35179 D13 -2.15431 -0.00121 -0.02532 -0.02445 -0.04976 -2.20407 D14 2.27516 -0.00069 -0.02882 -0.02467 -0.05350 2.22167 D15 0.05550 -0.00007 -0.02847 -0.02188 -0.05036 0.00514 D16 2.95497 0.00024 0.03510 0.00371 0.03880 2.99376 D17 -1.43345 0.00022 0.04383 0.00496 0.04880 -1.38465 D18 0.79328 0.00048 0.04206 0.00282 0.04488 0.83816 D19 -1.54464 0.00095 0.01421 -0.00501 0.00923 -1.53541 D20 2.90752 -0.00019 0.01088 -0.00430 0.00658 2.91410 D21 0.65582 -0.00074 0.01170 -0.00579 0.00590 0.66172 D22 3.11511 -0.00029 0.00900 -0.03255 -0.02355 3.09156 D23 -1.30827 -0.00014 0.01001 -0.03262 -0.02261 -1.33088 D24 0.90452 -0.00034 0.00934 -0.03232 -0.02298 0.88155 D25 -1.76764 -0.00013 -0.01033 -0.00589 -0.01622 -1.78386 D26 2.68106 0.00005 -0.00991 -0.00584 -0.01575 2.66532 D27 0.45028 0.00011 -0.00948 -0.00655 -0.01603 0.43425 D28 2.86378 -0.00012 0.00566 -0.00847 -0.00281 2.86097 D29 -1.57963 -0.00016 0.00587 -0.00871 -0.00284 -1.58247 D30 0.64746 -0.00017 0.00529 -0.00816 -0.00288 0.64459 D31 -2.95953 0.00027 0.01900 0.02158 0.04058 -2.91895 D32 1.21655 0.00023 0.02070 0.02062 0.04131 1.25786 D33 -0.85371 0.00011 0.01990 0.02126 0.04116 -0.81254 D34 -3.10371 -0.00023 0.00644 0.04103 0.04748 -3.05623 D35 -0.99175 0.00025 0.00256 0.04337 0.04593 -0.94582 D36 1.11535 -0.00015 0.00307 0.04319 0.04626 1.16161 D37 -1.53352 0.00024 0.01250 -0.00003 0.01247 -1.52105 D38 2.77052 -0.00000 0.00998 0.00164 0.01162 2.78215 D39 0.64717 0.00033 0.01134 0.00241 0.01376 0.66093 D40 -1.87409 -0.00026 -0.03636 0.00212 -0.03424 -1.90833 D41 0.29865 0.00006 -0.03379 0.00061 -0.03318 0.26547 D42 2.34662 -0.00005 -0.03586 0.00033 -0.03553 2.31109 D43 1.16475 0.00012 -0.00002 -0.00006 -0.00007 1.16468 D44 -3.09904 -0.00002 -0.00123 0.00210 0.00086 -3.09818 D45 -0.99074 0.00005 -0.00181 0.00202 0.00021 -0.99053 D46 -2.79328 0.00042 -0.00674 0.00802 0.00128 -2.79200 D47 -0.65784 -0.00018 -0.00659 0.00820 0.00162 -0.65622 D48 1.40251 0.00000 -0.00598 0.00625 0.00027 1.40277 D49 2.47188 0.00010 0.01038 -0.01074 -0.00036 2.47152 D50 0.33980 0.00003 0.01135 -0.01083 0.00052 0.34032 D51 -1.72014 0.00006 0.01105 -0.01177 -0.00072 -1.72086 D52 -1.31906 -0.00018 0.02263 -0.02723 -0.00459 -1.32365 D53 2.84381 0.00007 0.02054 -0.02395 -0.00340 2.84041 D54 0.80790 -0.00023 0.02002 -0.02665 -0.00663 0.80127 D55 1.83921 -0.00009 0.04565 -0.00057 0.04508 1.88429 D56 -0.28110 0.00017 0.04356 0.00271 0.04626 -0.23484 D57 -2.31700 -0.00014 0.04304 0.00002 0.04303 -2.27397 D58 -0.00316 0.00026 0.01465 0.01550 0.03014 0.02697 D59 -3.11646 0.00007 0.01877 0.00482 0.02357 -3.09288 D60 3.12175 0.00016 -0.00837 -0.01116 -0.01951 3.10224 D61 0.00846 -0.00002 -0.00424 -0.02184 -0.02607 -0.01762 D62 1.43507 0.00006 0.01159 -0.00626 0.00533 1.44040 D63 -2.71499 0.00004 0.01091 -0.00566 0.00525 -2.70975 D64 -0.67333 0.00002 0.01061 -0.00511 0.00550 -0.66783 D65 -1.64195 0.00003 -0.00366 -0.00442 -0.00808 -1.65004 D66 0.49117 0.00001 -0.00435 -0.00382 -0.00817 0.48300 D67 2.53283 -0.00001 -0.00464 -0.00327 -0.00791 2.52492 D68 0.03069 -0.00005 -0.00473 0.00287 -0.00182 0.02887 D69 -3.10762 -0.00015 0.00744 -0.00608 0.00133 -3.10629 D70 3.10757 -0.00001 0.01055 0.00108 0.01167 3.11924 D71 -0.03074 -0.00010 0.02273 -0.00787 0.01482 -0.01592 D72 0.16243 -0.00001 0.00835 -0.00059 0.00778 0.17020 D73 -2.99417 0.00000 0.00873 -0.00204 0.00671 -2.98746 D74 2.99061 -0.00002 -0.00916 0.00251 -0.00667 2.98395 D75 -0.16599 -0.00001 -0.00879 0.00107 -0.00773 -0.17372 D76 2.67808 -0.00023 0.00947 -0.00492 0.00455 2.68262 D77 0.66674 -0.00035 0.00945 -0.00642 0.00303 0.66977 D78 -1.49787 0.00011 0.00936 -0.00351 0.00585 -1.49202 D79 -0.58328 -0.00031 -0.00031 -0.00189 -0.00220 -0.58547 D80 -2.59461 -0.00042 -0.00033 -0.00339 -0.00371 -2.59833 D81 1.52396 0.00003 -0.00042 -0.00048 -0.00089 1.52307 D82 -0.08141 -0.00008 -0.00932 0.00354 -0.00575 -0.08716 D83 3.05627 -0.00001 -0.00742 0.00218 -0.00521 3.05106 D84 -3.12195 -0.00008 -0.00133 0.00107 -0.00027 -3.12221 D85 0.01572 -0.00000 0.00057 -0.00030 0.00028 0.01600 D86 -3.06178 0.00018 0.00896 -0.00400 0.00499 -3.05680 D87 0.08325 0.00008 0.00362 0.00211 0.00577 0.08902 D88 -0.01792 0.00003 0.00063 -0.00133 -0.00069 -0.01862 D89 3.12711 -0.00006 -0.00470 0.00478 0.00009 3.12720 D90 3.13093 0.00007 0.00391 -0.00408 -0.00017 3.13076 D91 -0.00078 0.00004 0.00189 -0.00248 -0.00059 -0.00137 D92 0.01154 -0.00004 -0.00154 0.00233 0.00079 0.01233 D93 -3.13362 0.00005 0.00394 -0.00401 -0.00002 -3.13364 D94 3.11734 0.00010 0.00018 -0.00056 -0.00037 3.11696 D95 -0.00970 0.00008 -0.00018 0.00084 0.00066 -0.00904 D96 0.00664 -0.00026 -0.00439 0.00023 -0.00415 0.00248 D97 3.13375 0.00043 0.00762 -0.00160 0.00603 3.13978 D98 3.13883 -0.00007 -0.00005 -0.00238 -0.00242 3.13641 D99 0.00190 -0.00015 -0.00231 -0.00076 -0.00307 -0.00117 D100 -0.00246 0.00029 0.00546 -0.00030 0.00516 0.00270 D101 -3.12957 -0.00040 -0.00655 0.00153 -0.00502 -3.13459 D102 -0.90887 0.00014 -0.00483 0.00408 -0.00075 -0.90962 D103 -3.01177 0.00017 -0.00623 0.00650 0.00028 -3.01149 D104 1.15747 -0.00009 -0.00139 0.00141 0.00001 1.15748 D105 1.15518 0.00018 -0.00464 0.00270 -0.00193 1.15325 D106 -0.94772 0.00021 -0.00604 0.00512 -0.00090 -0.94862 D107 -3.06166 -0.00006 -0.00120 0.00003 -0.00117 -3.06283 D108 -2.97150 0.00019 -0.00427 0.00267 -0.00160 -2.97310 D109 1.20879 0.00022 -0.00567 0.00509 -0.00057 1.20822 D110 -0.90515 -0.00005 -0.00083 -0.00000 -0.00084 -0.90599 D111 -3.05658 -0.00028 0.00149 -0.00377 -0.00228 -3.05885 D112 -0.98650 -0.00012 -0.00008 -0.00316 -0.00324 -0.98973 D113 1.13218 -0.00007 -0.00030 -0.00323 -0.00354 1.12865 D114 1.14552 -0.00020 0.00169 -0.00083 0.00086 1.14638 D115 -3.06758 -0.00005 0.00012 -0.00022 -0.00010 -3.06768 D116 -0.94890 0.00001 -0.00010 -0.00030 -0.00040 -0.94930 D117 -0.97730 -0.00012 0.00273 -0.00261 0.00011 -0.97719 D118 1.09278 0.00004 0.00116 -0.00200 -0.00085 1.09193 D119 -3.07173 0.00009 0.00093 -0.00208 -0.00115 -3.07287 D120 -0.90744 0.00015 -0.00323 0.00851 0.00527 -0.90217 D121 -2.99625 0.00007 -0.00271 0.00737 0.00466 -2.99159 D122 1.19249 0.00015 -0.00270 0.00850 0.00580 1.19829 D123 1.10638 -0.00003 -0.00306 0.00581 0.00276 1.10914 D124 -0.98244 -0.00011 -0.00253 0.00467 0.00214 -0.98029 D125 -3.07688 -0.00002 -0.00252 0.00581 0.00329 -3.07359 D126 -3.06634 -0.00007 -0.00462 0.00820 0.00358 -3.06276 D127 1.12803 -0.00015 -0.00409 0.00706 0.00297 1.13100 D128 -0.96641 -0.00007 -0.00408 0.00820 0.00411 -0.96230 D129 0.90760 -0.00001 -0.00886 0.00977 0.00091 0.90851 D130 2.98500 -0.00003 -0.00954 0.00940 -0.00015 2.98485 D131 -1.21316 -0.00007 -0.00966 0.00934 -0.00032 -1.21349 D132 -1.10510 0.00013 -0.00925 0.01010 0.00085 -1.10425 D133 0.97230 0.00010 -0.00993 0.00972 -0.00021 0.97209 D134 3.05732 0.00006 -0.01005 0.00966 -0.00039 3.05693 D135 3.06722 0.00006 -0.00853 0.00833 -0.00019 3.06703 D136 -1.13856 0.00003 -0.00921 0.00796 -0.00125 -1.13981 D137 0.94646 -0.00001 -0.00933 0.00790 -0.00143 0.94504 D138 -0.38215 -0.00012 0.03603 -0.01748 0.01854 -0.36361 D139 2.73230 0.00006 0.03204 -0.00719 0.02484 2.75714 D140 1.76087 -0.00002 0.03613 -0.01937 0.01678 1.77765 D141 -1.40787 0.00016 0.03214 -0.00907 0.02308 -1.38478 D142 -2.42030 0.00015 0.03246 -0.01334 0.01911 -2.40119 D143 0.69415 0.00032 0.02847 -0.00304 0.02541 0.71957 D144 3.09506 -0.00004 -0.00966 0.01223 0.00257 3.09762 D145 0.98642 0.00001 -0.00898 0.01146 0.00248 0.98891 D146 -1.09664 -0.00001 -0.00878 0.01119 0.00240 -1.09424 D147 -1.09828 -0.00004 -0.00980 0.01252 0.00272 -1.09556 D148 3.07627 0.00001 -0.00911 0.01175 0.00264 3.07891 D149 0.99321 -0.00002 -0.00892 0.01147 0.00255 0.99576 D150 0.99594 -0.00002 -0.00963 0.01187 0.00224 0.99819 D151 -1.11269 0.00003 -0.00894 0.01110 0.00216 -1.11053 D152 3.08743 0.00000 -0.00875 0.01083 0.00208 3.08951 D153 -2.99548 0.00011 0.00037 0.01334 0.01378 -2.98170 D154 -0.93295 -0.00022 0.00046 0.01369 0.01419 -0.91877 D155 1.12174 -0.00009 -0.00200 0.01475 0.01267 1.13441 D156 -0.88592 0.00017 0.00169 0.01287 0.01464 -0.87129 D157 1.17661 -0.00016 0.00179 0.01321 0.01504 1.19165 D158 -3.05188 -0.00003 -0.00068 0.01428 0.01352 -3.03836 D159 1.17609 0.00019 0.00003 0.01394 0.01401 1.19010 D160 -3.04457 -0.00014 0.00013 0.01428 0.01442 -3.03015 D161 -0.98987 -0.00000 -0.00234 0.01534 0.01290 -0.97697 D162 1.05794 0.00032 -0.02144 0.02000 -0.00144 1.05650 D163 3.12862 0.00021 -0.02192 0.01981 -0.00211 3.12651 D164 -1.03755 0.00013 -0.02043 0.01873 -0.00170 -1.03925 D165 -1.02950 0.00007 -0.01850 0.01896 0.00046 -1.02903 D166 1.04118 -0.00004 -0.01898 0.01877 -0.00020 1.04098 D167 -3.12498 -0.00012 -0.01749 0.01769 0.00020 -3.12478 D168 3.12998 0.00015 -0.01881 0.01597 -0.00284 3.12713 D169 -1.08253 0.00004 -0.01929 0.01578 -0.00351 -1.08604 D170 1.03449 -0.00004 -0.01780 0.01470 -0.00310 1.03139 D171 0.78937 -0.00024 -0.10309 -0.01247 -0.11551 0.67386 D172 -2.35549 -0.00015 -0.11504 -0.00360 -0.11864 -2.47413 D173 -1.29269 0.00016 -0.09996 -0.01553 -0.11534 -1.40803 D174 1.84564 0.00026 -0.11191 -0.00666 -0.11846 1.72717 D175 2.93354 -0.00051 -0.10022 -0.01587 -0.11622 2.81732 D176 -0.21132 -0.00041 -0.11217 -0.00700 -0.11934 -0.33066 D177 2.82238 0.00006 -0.00260 0.00025 -0.00235 2.82003 D178 0.69559 0.00014 -0.00128 -0.00167 -0.00295 0.69263 D179 -1.24526 0.00005 -0.00070 -0.00188 -0.00259 -1.24785 D180 -1.41972 0.00035 -0.00295 0.00252 -0.00043 -1.42015 D181 2.73666 0.00043 -0.00164 0.00060 -0.00103 2.73563 D182 0.79582 0.00034 -0.00106 0.00039 -0.00067 0.79515 D183 0.74309 -0.00008 -0.00331 0.00088 -0.00242 0.74067 D184 -1.38371 0.00000 -0.00199 -0.00103 -0.00302 -1.38673 D185 2.95863 -0.00009 -0.00141 -0.00125 -0.00266 2.95597 D186 -1.92528 0.00023 -0.01462 0.01294 -0.00168 -1.92697 D187 0.11532 -0.00001 -0.01152 0.00908 -0.00245 0.11287 D188 2.21610 0.00011 -0.01386 0.01172 -0.00215 2.21395 D189 2.25591 -0.00013 -0.01299 0.01265 -0.00034 2.25556 D190 -1.98667 -0.00037 -0.00989 0.00878 -0.00111 -1.98778 D191 0.11411 -0.00025 -0.01224 0.01142 -0.00081 0.11329 D192 0.13909 0.00018 -0.01525 0.01495 -0.00031 0.13878 D193 2.17970 -0.00006 -0.01215 0.01108 -0.00107 2.17862 D194 -2.00271 0.00006 -0.01450 0.01372 -0.00078 -2.00349 D195 -0.60344 0.00018 0.01054 -0.00431 0.00623 -0.59720 D196 -2.65586 -0.00008 0.00832 -0.00495 0.00337 -2.65250 D197 1.50163 -0.00018 0.01010 -0.00706 0.00304 1.50467 D198 1.57722 0.00020 0.01008 -0.00395 0.00612 1.58334 D199 -0.47521 -0.00006 0.00786 -0.00460 0.00325 -0.47195 D200 -2.60090 -0.00015 0.00964 -0.00671 0.00293 -2.59797 D201 -2.77326 0.00023 0.01028 -0.00385 0.00643 -2.76683 D202 1.45750 -0.00003 0.00805 -0.00449 0.00356 1.46106 D203 -0.66819 -0.00013 0.00983 -0.00660 0.00323 -0.66496 D204 0.03445 -0.00003 0.00022 0.00139 0.00161 0.03606 D205 -3.11741 0.00001 0.00232 -0.00027 0.00205 -3.11536 D206 -3.12220 -0.00001 0.00059 -0.00006 0.00054 -3.12166 D207 0.00912 0.00002 0.00270 -0.00172 0.00098 0.01010 D208 -0.00978 -0.00002 -0.00154 0.00173 0.00018 -0.00960 D209 3.13996 -0.00005 -0.00322 0.00305 -0.00017 3.13979 D210 3.12808 0.00005 0.00026 0.00043 0.00070 3.12878 D211 -0.00537 0.00002 -0.00141 0.00175 0.00035 -0.00502 Item Value Threshold Converged? Maximum Force 0.008239 0.002500 NO RMS Force 0.000597 0.001667 YES Maximum Displacement 0.365325 0.010000 NO RMS Displacement 0.059907 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H36N7O16P3S)] Deg. of freedom 246 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 12.959430 0.989885 1.008879 2 15 0 -0.545962 -4.330555 -1.806349 3 15 0 -3.193034 -3.583543 -0.831625 4 15 0 -6.800775 0.215645 2.913217 5 8 0 -1.668408 -4.024127 -0.598226 6 8 0 0.776090 -3.718841 -1.171936 7 8 0 -3.256897 -2.265389 0.056800 8 8 0 -5.755438 1.162528 2.148183 9 8 0 -0.942914 -3.283180 -2.947221 10 8 0 -4.084376 -4.615926 0.013780 11 8 0 -6.883691 0.913103 4.361114 12 8 0 -8.188871 0.638153 2.213238 13 8 0 1.360868 0.313504 -0.380046 14 8 0 -5.450974 3.205084 0.476552 15 8 0 -3.048841 0.525547 0.311746 16 8 0 -0.466699 -5.760191 -2.135979 17 8 0 -3.557202 -3.467633 -2.271635 18 8 0 -6.491789 -1.234365 2.918023 19 8 0 3.853539 1.037005 -0.253434 20 8 0 8.411112 0.463714 2.468669 21 7 0 4.353899 -0.286366 1.523952 22 7 0 8.926673 0.938122 0.305502 23 7 0 -0.260476 5.596196 -3.290929 24 7 0 -2.420846 2.592061 -0.518169 25 7 0 -0.502578 3.033492 -1.630386 26 7 0 -2.409053 6.088192 -2.553373 27 7 0 -3.680665 4.621382 -1.126087 28 6 0 2.269508 -1.967065 -0.374795 29 6 0 2.185081 -0.576377 0.343172 30 6 0 11.282345 0.275175 0.711765 31 6 0 0.803907 -2.379791 -0.607176 32 6 0 10.269125 1.421110 0.599658 33 6 0 5.637948 0.352775 1.803714 34 6 0 -4.435109 -1.425597 -0.014612 35 6 0 6.736687 -0.041138 0.808540 36 6 0 2.991610 -1.843051 -1.727417 37 6 0 2.963126 -3.010935 0.519183 38 6 0 -3.314704 1.913330 0.412194 39 6 0 -4.183312 -0.190064 0.827612 40 6 0 -4.819928 2.035583 0.080930 41 6 0 -5.380322 0.796408 0.805868 42 6 0 3.551162 0.121481 0.515497 43 6 0 8.093916 0.474690 1.283737 44 6 0 -1.348304 5.256403 -2.561620 45 6 0 -2.607274 3.809936 -1.144007 46 6 0 -1.413240 4.053901 -1.827902 47 6 0 -1.129743 2.192381 -0.844039 48 6 0 -3.489739 5.729891 -1.852953 49 1 0 13.594437 -0.186456 1.194528 50 1 0 -1.918337 -3.301058 -3.116708 51 1 0 -4.304532 -5.407997 -0.506691 52 1 0 -6.355232 0.412665 5.004894 53 1 0 -8.880953 -0.020943 2.389903 54 1 0 1.969372 0.982086 -0.761424 55 1 0 -5.045724 3.919186 -0.074810 56 1 0 4.029945 -1.019456 2.138286 57 1 0 8.619654 0.904920 -0.655940 58 1 0 -0.216088 6.524771 -3.683510 59 1 0 0.586499 5.055876 -3.197932 60 1 0 1.735777 -0.733574 1.335840 61 1 0 10.999925 -0.367869 1.548313 62 1 0 11.291528 -0.313907 -0.210249 63 1 0 0.245175 -2.403095 0.334902 64 1 0 0.318834 -1.686674 -1.295392 65 1 0 10.562257 2.118703 -0.191528 66 1 0 10.230068 1.969992 1.544310 67 1 0 5.948568 0.075681 2.812418 68 1 0 5.493319 1.437785 1.782025 69 1 0 -4.619488 -1.160724 -1.060776 70 1 0 -5.291765 -1.967171 0.399008 71 1 0 6.799612 -1.136492 0.749499 72 1 0 6.482041 0.326336 -0.190321 73 1 0 2.504617 -3.056976 1.517228 74 1 0 2.547398 -1.045273 -2.330996 75 1 0 2.911709 -2.780040 -2.286074 76 1 0 4.055097 -1.617386 -1.594018 77 1 0 2.872699 -4.005193 0.074595 78 1 0 4.029262 -2.791967 0.633596 79 1 0 -3.130772 2.282213 1.432485 80 1 0 -3.986411 -0.494448 1.861290 81 1 0 -4.913518 1.839884 -1.001682 82 1 0 -6.255314 0.398961 0.283766 83 1 0 -0.712736 1.267156 -0.471169 84 1 0 -4.320447 6.431401 -1.873049 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0586771 0.0205122 0.0175450 808 basis functions, 1584 primitive gaussians, 808 cartesian basis functions 200 alpha electrons 200 beta electrons nuclear repulsion energy 7430.3018574235 Hartrees. NAtoms= 84 NActive= 84 NUniq= 84 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) (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) (A) (A) (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= 9.98D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -3831.28761133 A.U. after 12 cycles Convg = 0.6520D-08 -V/T = 2.0071 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001727989 RMS 0.000221057 Step number 40 out of a maximum of 457 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.13D+00 RLast= 4.18D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00181 0.00225 0.00235 0.00252 0.00259 Eigenvalues --- 0.00302 0.00345 0.00387 0.00450 0.00498 Eigenvalues --- 0.00685 0.00730 0.01097 0.01179 0.01396 Eigenvalues --- 0.01680 0.01774 0.01890 0.01932 0.02103 Eigenvalues --- 0.02138 0.02188 0.02223 0.02310 0.02324 Eigenvalues --- 0.02341 0.02376 0.02413 0.02448 0.02532 Eigenvalues --- 0.02595 0.02707 0.02786 0.02892 0.02969 Eigenvalues --- 0.03110 0.03195 0.03266 0.03347 0.03483 Eigenvalues --- 0.03973 0.04403 0.04418 0.04479 0.04504 Eigenvalues --- 0.04549 0.04861 0.05013 0.05058 0.05111 Eigenvalues --- 0.05141 0.05262 0.05335 0.05358 0.05398 Eigenvalues --- 0.05442 0.05454 0.05488 0.05489 0.05507 Eigenvalues --- 0.05534 0.05545 0.05557 0.05594 0.05636 Eigenvalues --- 0.05646 0.05739 0.05777 0.05808 0.05811 Eigenvalues --- 0.05942 0.05994 0.06457 0.06540 0.06710 Eigenvalues --- 0.06933 0.07326 0.07744 0.08989 0.09066 Eigenvalues --- 0.09299 0.09758 0.09868 0.10614 0.10889 Eigenvalues --- 0.11207 0.11674 0.11906 0.12868 0.12933 Eigenvalues --- 0.13235 0.13533 0.13618 0.13671 0.14012 Eigenvalues --- 0.14123 0.14182 0.14292 0.14500 0.15241 Eigenvalues --- 0.15392 0.15701 0.15789 0.15880 0.15952 Eigenvalues --- 0.15993 0.15999 0.16000 0.16002 0.16004 Eigenvalues --- 0.16008 0.16014 0.16019 0.16039 0.16061 Eigenvalues --- 0.16109 0.16136 0.16230 0.16288 0.16506 Eigenvalues --- 0.16573 0.17099 0.17733 0.18020 0.18376 Eigenvalues --- 0.18878 0.19194 0.20247 0.20493 0.20962 Eigenvalues --- 0.21305 0.21619 0.21656 0.21801 0.21827 Eigenvalues --- 0.21963 0.22042 0.22073 0.22110 0.22227 Eigenvalues --- 0.22669 0.22784 0.23224 0.23786 0.23979 Eigenvalues --- 0.24423 0.24728 0.24888 0.24993 0.25004 Eigenvalues --- 0.25127 0.25276 0.25338 0.25557 0.25708 Eigenvalues --- 0.26017 0.26217 0.26384 0.26587 0.26767 Eigenvalues --- 0.27027 0.27291 0.27678 0.28026 0.28304 Eigenvalues --- 0.29377 0.29894 0.33592 0.33867 0.33955 Eigenvalues --- 0.34061 0.34139 0.34141 0.34211 0.34226 Eigenvalues --- 0.34295 0.34299 0.34331 0.34411 0.34439 Eigenvalues --- 0.34469 0.34488 0.34546 0.34567 0.34638 Eigenvalues --- 0.34674 0.34689 0.34756 0.35132 0.35305 Eigenvalues --- 0.36185 0.36747 0.38193 0.38755 0.39124 Eigenvalues --- 0.39836 0.40512 0.40922 0.42727 0.43212 Eigenvalues --- 0.44104 0.44284 0.45378 0.47519 0.47965 Eigenvalues --- 0.48360 0.49767 0.50207 0.50822 0.51400 Eigenvalues --- 0.51619 0.51983 0.52911 0.53390 0.55248 Eigenvalues --- 0.55442 0.55796 0.57307 0.59083 0.61097 Eigenvalues --- 0.61229 0.61876 0.63968 0.64595 0.65281 Eigenvalues --- 0.69821 0.70182 0.74283 0.76612 0.76912 Eigenvalues --- 0.77040 0.79149 0.89304 0.92713 0.93424 Eigenvalues --- 0.93807 0.94499 0.96163 0.97913 0.98937 Eigenvalues --- 0.99306 1.00137 1.00657 1.01238 1.02280 Eigenvalues --- 2.165331000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.441 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.20194 -0.04155 0.00149 -0.07329 -0.10129 DIIS coeff's: 0.01270 Cosine: 0.802 > 0.500 Length: 1.172 GDIIS step was calculated using 6 of the last 39 vectors. Iteration 1 RMS(Cart)= 0.05315472 RMS(Int)= 0.00120599 Iteration 2 RMS(Cart)= 0.00269586 RMS(Int)= 0.00003939 Iteration 3 RMS(Cart)= 0.00000367 RMS(Int)= 0.00003937 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003937 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.49047 -0.00004 -0.00004 -0.00010 -0.00014 3.49033 R2 2.55041 -0.00000 0.00004 -0.00003 0.00000 2.55042 R3 3.16964 0.00062 0.00194 0.00332 0.00526 3.17490 R4 3.00252 -0.00045 0.00123 0.00135 0.00259 3.00511 R5 3.02129 -0.00004 -0.00168 -0.00106 -0.00274 3.01855 R6 2.77655 0.00004 -0.00013 -0.00006 -0.00020 2.77635 R7 3.03127 0.00173 -0.00343 -0.00073 -0.00416 3.02711 R8 3.00633 0.00035 -0.00046 0.00016 -0.00030 3.00603 R9 3.03242 0.00057 -0.00002 0.00121 0.00119 3.03361 R10 2.81543 0.00014 0.00077 0.00101 0.00178 2.81721 R11 3.03217 -0.00061 0.00046 0.00004 0.00050 3.03267 R12 3.04107 -0.00040 0.00049 0.00051 0.00100 3.04207 R13 3.04433 -0.00004 -0.00001 0.00059 0.00059 3.04492 R14 2.80166 0.00006 0.00010 0.00015 0.00025 2.80190 R15 2.74680 -0.00003 0.00003 0.00047 0.00050 2.74730 R16 2.73752 0.00028 0.00016 0.00109 0.00125 2.73877 R17 2.72315 -0.00002 0.00073 0.00036 0.00109 2.72424 R18 1.87121 -0.00024 0.00106 0.00175 0.00281 1.87402 R19 1.83871 -0.00001 0.00002 0.00011 0.00013 1.83884 R20 1.83621 0.00001 0.00000 0.00015 0.00016 1.83636 R21 1.83663 0.00003 0.00005 0.00018 0.00022 1.83685 R22 2.66864 0.00033 0.00008 -0.00012 -0.00004 2.66860 R23 1.85418 -0.00012 0.00038 -0.00021 0.00018 1.85435 R24 2.62016 0.00067 -0.00007 0.00143 0.00136 2.62153 R25 1.86899 -0.00027 0.00081 -0.00067 0.00014 1.86913 R26 2.67696 -0.00022 -0.00005 -0.00059 -0.00064 2.67632 R27 2.71572 -0.00014 -0.00025 -0.00012 -0.00037 2.71534 R28 2.33048 -0.00034 0.00016 -0.00026 -0.00010 2.33038 R29 2.31813 0.00051 -0.00026 0.00066 0.00040 2.31853 R30 2.76155 0.00006 0.00003 0.00044 0.00047 2.76202 R31 2.55477 0.00057 -0.00043 0.00066 0.00023 2.55500 R32 1.90832 -0.00005 0.00004 -0.00002 0.00002 1.90834 R33 2.75277 -0.00002 0.00009 -0.00000 0.00009 2.75285 R34 2.58084 -0.00029 0.00029 -0.00056 -0.00027 2.58057 R35 1.90828 0.00006 -0.00014 0.00021 0.00007 1.90835 R36 2.55688 -0.00018 0.00010 -0.00018 -0.00008 2.55680 R37 1.90698 -0.00003 0.00001 0.00004 0.00005 1.90703 R38 1.90662 -0.00002 -0.00000 0.00007 0.00006 1.90669 R39 2.75488 -0.00035 0.00017 -0.00096 -0.00079 2.75409 R40 2.61141 -0.00023 0.00023 -0.00044 -0.00020 2.61121 R41 2.62725 -0.00047 0.00055 -0.00054 0.00002 2.62727 R42 2.61135 0.00012 0.00006 0.00016 0.00021 2.61156 R43 2.47774 0.00002 0.00006 -0.00016 -0.00011 2.47763 R44 2.54737 0.00008 0.00001 0.00017 0.00018 2.54755 R45 2.52606 0.00011 -0.00009 0.00018 0.00010 2.52615 R46 2.54302 -0.00018 0.00004 -0.00040 -0.00035 2.54267 R47 2.53081 0.00000 -0.00007 0.00008 0.00001 2.53082 R48 2.96188 0.00003 -0.00013 0.00027 0.00014 2.96202 R49 2.91062 -0.00019 -0.00015 -0.00004 -0.00019 2.91043 R50 2.90698 0.00009 -0.00006 0.00036 0.00030 2.90728 R51 2.90918 0.00005 -0.00033 -0.00009 -0.00042 2.90876 R52 2.91709 -0.00011 0.00049 0.00018 0.00067 2.91776 R53 2.08039 0.00008 0.00010 0.00049 0.00059 2.08099 R54 2.89834 0.00004 0.00008 0.00000 0.00008 2.89842 R55 2.06411 0.00002 0.00001 0.00003 0.00004 2.06415 R56 2.06768 0.00005 -0.00004 0.00018 0.00014 2.06783 R57 2.07030 -0.00001 0.00009 0.00006 0.00015 2.07045 R58 2.06088 -0.00006 0.00005 -0.00011 -0.00006 2.06083 R59 2.06883 0.00000 -0.00005 0.00005 -0.00000 2.06883 R60 2.06592 -0.00001 0.00009 -0.00007 0.00002 2.06593 R61 2.89860 0.00042 0.00008 0.00074 0.00082 2.89942 R62 2.06210 0.00007 -0.00042 0.00020 -0.00022 2.06188 R63 2.06891 -0.00023 0.00025 -0.00087 -0.00062 2.06829 R64 2.86547 0.00009 -0.00018 -0.00010 -0.00028 2.86519 R65 2.06889 -0.00010 0.00017 -0.00026 -0.00010 2.06880 R66 2.06857 -0.00005 -0.00002 -0.00040 -0.00042 2.06816 R67 2.88699 0.00007 -0.00001 0.00024 0.00023 2.88722 R68 2.07633 -0.00025 0.00043 -0.00066 -0.00022 2.07611 R69 2.06802 0.00017 -0.00023 0.00086 0.00063 2.06866 R70 2.06843 -0.00011 -0.00004 -0.00039 -0.00043 2.06800 R71 2.06701 0.00001 0.00004 -0.00016 -0.00012 2.06689 R72 2.06985 0.00005 -0.00009 0.00024 0.00015 2.07001 R73 2.07736 -0.00011 0.00023 -0.00026 -0.00003 2.07733 R74 2.06524 0.00002 0.00006 0.00014 0.00020 2.06544 R75 2.06809 0.00000 -0.00014 0.00021 0.00007 2.06816 R76 2.92168 0.00001 -0.00002 0.00003 0.00000 2.92168 R77 2.07947 0.00005 -0.00002 0.00026 0.00024 2.07971 R78 2.93147 0.00023 0.00006 0.00110 0.00116 2.93264 R79 2.07001 -0.00010 0.00005 -0.00034 -0.00029 2.06972 R80 2.91234 -0.00014 0.00014 -0.00034 -0.00020 2.91214 R81 2.08651 -0.00001 0.00013 -0.00014 -0.00001 2.08650 R82 2.06678 0.00006 -0.00008 0.00032 0.00024 2.06702 R83 2.66483 0.00001 -0.00009 0.00002 -0.00008 2.66475 R84 2.64085 -0.00007 -0.00016 -0.00022 -0.00039 2.64046 R85 2.04315 -0.00005 0.00040 -0.00026 0.00014 2.04328 R86 2.05502 0.00001 -0.00002 0.00013 0.00011 2.05513 A1 1.68310 0.00008 0.00000 0.00050 0.00050 1.68360 A2 1.77102 0.00082 0.00137 -0.00031 0.00106 1.77207 A3 1.80097 0.00045 0.00017 0.00330 0.00347 1.80444 A4 1.95568 -0.00077 -0.00245 -0.00357 -0.00602 1.94967 A5 1.81244 -0.00037 -0.00208 0.00218 0.00009 1.81253 A6 2.00347 -0.00014 0.00066 -0.00299 -0.00233 2.00114 A7 2.08372 0.00019 0.00223 0.00182 0.00405 2.08777 A8 1.75634 0.00038 0.00065 0.00039 0.00104 1.75737 A9 1.84896 -0.00015 0.00219 0.00132 0.00351 1.85247 A10 1.97613 0.00024 -0.00069 0.00207 0.00138 1.97751 A11 1.78908 -0.00064 -0.00088 -0.00070 -0.00159 1.78749 A12 2.05498 0.00048 0.00089 0.00149 0.00237 2.05735 A13 2.00809 -0.00034 -0.00172 -0.00420 -0.00592 2.00217 A14 1.77909 -0.00002 0.00006 -0.00028 -0.00023 1.77886 A15 1.77155 -0.00014 0.00026 -0.00124 -0.00098 1.77057 A16 2.02966 0.00020 -0.00036 0.00170 0.00133 2.03099 A17 1.80583 0.00013 -0.00014 0.00079 0.00065 1.80647 A18 2.01718 -0.00003 -0.00007 -0.00002 -0.00009 2.01709 A19 2.02360 -0.00015 0.00028 -0.00105 -0.00076 2.02284 A20 2.19128 0.00039 -0.00075 0.00969 0.00894 2.20021 A21 2.12438 0.00005 -0.00187 -0.00114 -0.00301 2.12136 A22 2.07768 0.00048 -0.00085 0.00103 0.00018 2.07786 A23 2.05306 0.00010 -0.00105 -0.00109 -0.00214 2.05092 A24 1.93359 0.00012 0.00153 0.00244 0.00397 1.93756 A25 1.94721 0.00007 -0.00006 0.00065 0.00059 1.94780 A26 1.92290 0.00009 -0.00069 -0.00014 -0.00083 1.92207 A27 1.93556 -0.00001 -0.00030 -0.00069 -0.00099 1.93457 A28 1.84054 0.00018 0.00096 0.00033 0.00128 1.84182 A29 1.83740 0.00088 -0.00094 0.00575 0.00481 1.84221 A30 1.89043 0.00008 -0.00047 -0.00132 -0.00182 1.88862 A31 2.13246 0.00024 -0.00204 0.00091 -0.00161 2.13085 A32 2.07478 -0.00015 0.00123 -0.00128 -0.00052 2.07426 A33 2.07409 -0.00009 0.00052 -0.00074 -0.00069 2.07340 A34 2.12916 0.00010 -0.00012 0.00039 0.00025 2.12941 A35 2.07527 -0.00001 0.00024 0.00019 0.00040 2.07568 A36 2.07764 -0.00009 0.00003 -0.00040 -0.00039 2.07725 A37 2.06706 0.00000 -0.00023 -0.00012 -0.00036 2.06670 A38 2.08375 -0.00002 -0.00016 -0.00034 -0.00052 2.08323 A39 2.08485 0.00003 -0.00017 0.00001 -0.00018 2.08468 A40 2.23524 0.00035 -0.00068 -0.00003 -0.00075 2.23449 A41 2.19586 -0.00052 0.00043 -0.00053 -0.00015 2.19571 A42 1.84678 0.00016 -0.00009 0.00005 -0.00006 1.84672 A43 1.81749 -0.00008 0.00016 -0.00018 -0.00002 1.81747 A44 2.06461 0.00001 -0.00000 0.00007 0.00006 2.06467 A45 1.95860 -0.00015 0.00023 -0.00079 -0.00056 1.95804 A46 1.82928 -0.00027 0.00027 -0.00156 -0.00130 1.82798 A47 1.93535 0.00002 -0.00082 0.00069 -0.00013 1.93522 A48 1.93896 0.00026 -0.00017 0.00092 0.00075 1.93971 A49 1.91305 0.00020 -0.00008 0.00164 0.00155 1.91460 A50 1.91202 -0.00007 0.00022 -0.00067 -0.00045 1.91157 A51 1.93240 -0.00015 0.00058 -0.00101 -0.00044 1.93196 A52 1.93474 -0.00012 -0.00095 0.00009 -0.00086 1.93388 A53 1.86377 -0.00010 0.00066 0.00040 0.00106 1.86483 A54 1.88973 0.00005 0.00150 -0.00059 0.00091 1.89065 A55 1.98733 0.00036 -0.00054 0.00235 0.00180 1.98913 A56 1.88423 -0.00019 0.00036 -0.00080 -0.00044 1.88380 A57 1.90188 -0.00001 -0.00093 -0.00160 -0.00253 1.89935 A58 1.89914 -0.00005 0.00014 -0.00043 -0.00029 1.89885 A59 1.91704 -0.00004 -0.00001 -0.00049 -0.00050 1.91654 A60 1.91373 -0.00003 0.00009 -0.00038 -0.00029 1.91344 A61 1.90184 0.00007 -0.00006 0.00036 0.00030 1.90214 A62 1.92432 0.00007 -0.00017 0.00082 0.00065 1.92497 A63 1.90772 -0.00002 0.00001 0.00011 0.00012 1.90784 A64 1.90042 0.00009 -0.00033 0.00103 0.00070 1.90112 A65 1.88048 0.00018 -0.00080 0.00031 -0.00049 1.87998 A66 1.90900 -0.00019 0.00093 -0.00061 0.00033 1.90932 A67 1.94040 -0.00005 0.00035 -0.00131 -0.00096 1.93944 A68 1.92638 -0.00009 -0.00029 -0.00044 -0.00073 1.92565 A69 1.90639 0.00006 0.00015 0.00103 0.00118 1.90757 A70 1.95610 0.00027 0.00001 0.00115 0.00116 1.95726 A71 1.88819 -0.00016 -0.00008 -0.00089 -0.00097 1.88722 A72 1.88392 -0.00007 0.00014 -0.00026 -0.00012 1.88380 A73 1.93053 -0.00004 0.00003 -0.00005 -0.00002 1.93051 A74 1.91300 -0.00006 0.00003 -0.00010 -0.00006 1.91294 A75 1.89032 0.00005 -0.00014 0.00012 -0.00002 1.89030 A76 1.97456 0.00014 -0.00033 0.00009 -0.00025 1.97431 A77 1.89233 0.00006 0.00101 0.00075 0.00175 1.89408 A78 1.88975 -0.00006 -0.00022 0.00036 0.00013 1.88988 A79 1.90776 -0.00022 0.00082 -0.00222 -0.00139 1.90637 A80 1.91376 -0.00002 -0.00194 0.00056 -0.00138 1.91238 A81 1.88344 0.00009 0.00076 0.00051 0.00128 1.88471 A82 1.88591 0.00014 0.00004 0.00017 0.00021 1.88612 A83 1.90110 -0.00010 0.00070 0.00009 0.00080 1.90190 A84 1.90822 0.00001 -0.00112 -0.00085 -0.00197 1.90625 A85 1.94077 0.00020 0.00015 -0.00015 -0.00000 1.94076 A86 1.89991 -0.00029 -0.00048 -0.00022 -0.00070 1.89922 A87 1.92727 0.00005 0.00067 0.00091 0.00159 1.92885 A88 1.92608 -0.00001 -0.00214 0.00038 -0.00176 1.92432 A89 1.90912 -0.00020 0.00063 -0.00097 -0.00033 1.90878 A90 1.91694 -0.00001 -0.00056 0.00017 -0.00038 1.91655 A91 1.87804 0.00013 0.00211 0.00032 0.00241 1.88045 A92 1.95762 -0.00006 0.00098 -0.00164 -0.00067 1.95696 A93 1.87448 0.00016 -0.00089 0.00176 0.00086 1.87534 A94 1.93170 0.00017 -0.00088 0.00120 0.00032 1.93202 A95 1.92383 -0.00006 0.00036 -0.00030 0.00006 1.92389 A96 1.94474 -0.00013 0.00026 -0.00115 -0.00089 1.94386 A97 1.88922 0.00001 0.00003 0.00088 0.00091 1.89013 A98 1.88708 -0.00004 0.00028 -0.00021 0.00007 1.88715 A99 1.88558 0.00006 -0.00003 -0.00041 -0.00044 1.88514 A100 1.94733 0.00001 0.00003 0.00040 0.00043 1.94776 A101 1.92130 -0.00006 -0.00008 -0.00051 -0.00059 1.92071 A102 1.94332 0.00029 -0.00075 0.00053 -0.00023 1.94309 A103 1.87205 0.00004 -0.00022 0.00025 0.00003 1.87209 A104 1.89631 -0.00014 0.00007 0.00003 0.00009 1.89640 A105 1.88091 -0.00015 0.00102 -0.00075 0.00027 1.88118 A106 1.87107 -0.00023 0.00027 -0.00036 -0.00009 1.87099 A107 1.81831 0.00011 0.00037 -0.00123 -0.00087 1.81743 A108 1.94205 0.00009 -0.00012 0.00140 0.00128 1.94333 A109 2.00798 0.00023 -0.00004 0.00050 0.00047 2.00845 A110 1.91045 -0.00012 -0.00013 -0.00046 -0.00060 1.90985 A111 1.91228 -0.00006 -0.00031 0.00020 -0.00011 1.91217 A112 1.91500 0.00034 0.00036 0.00172 0.00209 1.91709 A113 1.86236 -0.00022 0.00053 -0.00116 -0.00064 1.86172 A114 1.91262 -0.00006 -0.00022 0.00009 -0.00013 1.91249 A115 1.96300 0.00018 -0.00066 0.00182 0.00117 1.96417 A116 1.90452 -0.00035 0.00012 -0.00248 -0.00237 1.90216 A117 1.90565 0.00010 -0.00012 0.00003 -0.00008 1.90557 A118 2.03606 0.00016 -0.00088 0.00217 0.00129 2.03735 A119 1.95896 -0.00003 0.00067 -0.00106 -0.00038 1.95858 A120 1.97218 -0.00011 0.00001 0.00001 0.00002 1.97220 A121 1.76160 -0.00023 -0.00002 -0.00225 -0.00228 1.75932 A122 1.85312 0.00012 0.00066 0.00045 0.00111 1.85424 A123 1.86282 0.00010 -0.00043 0.00042 -0.00000 1.86281 A124 1.92770 0.00001 0.00061 0.00103 0.00164 1.92934 A125 1.90555 -0.00008 -0.00005 -0.00084 -0.00088 1.90467 A126 1.90577 0.00004 -0.00020 -0.00031 -0.00052 1.90525 A127 1.81041 0.00015 -0.00025 -0.00025 -0.00052 1.80988 A128 1.97462 -0.00004 -0.00079 0.00180 0.00101 1.97563 A129 1.93751 -0.00009 0.00071 -0.00149 -0.00077 1.93674 A130 2.14536 -0.00029 -0.00035 -0.00074 -0.00109 2.14427 A131 2.07487 0.00000 0.00025 -0.00041 -0.00016 2.07471 A132 2.06276 0.00028 0.00008 0.00109 0.00117 2.06392 A133 2.13798 -0.00008 -0.00016 -0.00034 -0.00052 2.13745 A134 2.12604 0.00042 -0.00142 0.00291 0.00147 2.12752 A135 2.01915 -0.00035 0.00161 -0.00259 -0.00100 2.01814 A136 2.07259 0.00010 0.00001 0.00032 0.00033 2.07292 A137 2.13131 -0.00002 -0.00002 -0.00010 -0.00012 2.13120 A138 2.07918 -0.00008 0.00001 -0.00021 -0.00020 2.07897 A139 2.25621 -0.00022 0.00015 -0.00110 -0.00095 2.25526 A140 1.83404 -0.00003 0.00008 0.00009 0.00018 1.83423 A141 2.19293 0.00025 -0.00023 0.00101 0.00077 2.19370 A142 2.31001 0.00014 -0.00016 0.00046 0.00030 2.31031 A143 1.94358 -0.00008 0.00003 -0.00012 -0.00010 1.94348 A144 2.02956 -0.00006 0.00013 -0.00033 -0.00020 2.02936 A145 1.98270 0.00002 -0.00021 0.00017 -0.00003 1.98267 A146 2.12158 -0.00015 0.00089 -0.00072 0.00016 2.12174 A147 2.17889 0.00013 -0.00068 0.00056 -0.00013 2.17877 A148 2.24146 0.00003 -0.00013 0.00026 0.00012 2.24158 A149 2.02081 -0.00001 0.00020 -0.00012 0.00007 2.02088 A150 2.02091 -0.00002 -0.00006 -0.00012 -0.00019 2.02072 D1 3.04213 0.00001 -0.00107 0.00235 0.00128 3.04342 D2 0.96160 -0.00002 -0.00107 0.00246 0.00139 0.96299 D3 -1.13508 0.00004 -0.00114 0.00286 0.00172 -1.13336 D4 2.47685 0.00009 -0.00727 0.00650 -0.00076 2.47609 D5 0.60310 0.00010 -0.00552 0.00333 -0.00219 0.60091 D6 -1.66054 0.00004 -0.00687 0.00096 -0.00590 -1.66645 D7 -0.86630 -0.00112 -0.00313 -0.01500 -0.01813 -0.88443 D8 0.99849 -0.00048 -0.00311 -0.01094 -0.01405 0.98444 D9 -2.97896 -0.00066 -0.00141 -0.00891 -0.01032 -2.98928 D10 -0.83106 0.00081 0.02995 0.03181 0.06176 -0.76930 D11 -2.67332 -0.00011 0.02907 0.03041 0.05948 -2.61384 D12 1.35179 0.00029 0.02835 0.03111 0.05946 1.41125 D13 -2.20407 -0.00117 -0.01634 -0.01704 -0.03338 -2.23745 D14 2.22167 -0.00058 -0.01623 -0.01680 -0.03303 2.18864 D15 0.00514 -0.00020 -0.01521 -0.01381 -0.02902 -0.02388 D16 2.99376 0.00013 0.00885 0.01253 0.02138 3.01515 D17 -1.38465 -0.00009 0.01113 0.01385 0.02498 -1.35966 D18 0.83816 -0.00074 0.00873 0.00875 0.01748 0.85563 D19 -1.53541 0.00005 0.00051 0.00218 0.00269 -1.53272 D20 2.91410 -0.00010 -0.00056 0.00160 0.00106 2.91516 D21 0.66172 0.00002 0.00015 0.00301 0.00315 0.66487 D22 3.09156 -0.00015 -0.01331 -0.00873 -0.02204 3.06952 D23 -1.33088 -0.00006 -0.01337 -0.00832 -0.02169 -1.35257 D24 0.88155 -0.00023 -0.01304 -0.00955 -0.02259 0.85896 D25 -1.78386 -0.00006 -0.00453 -0.00344 -0.00797 -1.79183 D26 2.66532 0.00006 -0.00479 -0.00226 -0.00705 2.65827 D27 0.43425 0.00016 -0.00500 -0.00151 -0.00650 0.42775 D28 2.86097 -0.00009 -0.00280 -0.00339 -0.00619 2.85478 D29 -1.58247 -0.00011 -0.00270 -0.00385 -0.00655 -1.58902 D30 0.64459 -0.00014 -0.00271 -0.00396 -0.00667 0.63792 D31 -2.91895 0.00024 0.01268 0.01578 0.02845 -2.89050 D32 1.25786 0.00014 0.01292 0.01658 0.02950 1.28736 D33 -0.81254 0.00007 0.01268 0.01551 0.02819 -0.78436 D34 -3.05623 -0.00048 0.02035 0.01667 0.03702 -3.01922 D35 -0.94582 -0.00022 0.02096 0.01664 0.03761 -0.90821 D36 1.16161 -0.00021 0.02153 0.01730 0.03883 1.20044 D37 -1.52105 0.00020 0.00781 0.01476 0.02257 -1.49848 D38 2.78215 0.00006 0.00781 0.01498 0.02280 2.80494 D39 0.66093 0.00019 0.00709 0.01753 0.02462 0.68554 D40 -1.90833 -0.00004 -0.00466 -0.00469 -0.00935 -1.91769 D41 0.26547 0.00027 -0.00549 -0.00146 -0.00694 0.25852 D42 2.31109 0.00023 -0.00547 -0.00341 -0.00888 2.30220 D43 1.16468 0.00020 0.00119 0.00313 0.00432 1.16900 D44 -3.09818 -0.00002 0.00106 0.00088 0.00193 -3.09625 D45 -0.99053 0.00000 0.00099 0.00066 0.00166 -0.98888 D46 -2.79200 -0.00036 -0.00031 -0.00684 -0.00715 -2.79915 D47 -0.65622 -0.00015 -0.00003 -0.00709 -0.00711 -0.66333 D48 1.40277 -0.00012 -0.00024 -0.00686 -0.00711 1.39567 D49 2.47152 0.00026 -0.00005 0.00603 0.00597 2.47749 D50 0.34032 -0.00003 0.00021 0.00354 0.00374 0.34406 D51 -1.72086 0.00000 0.00017 0.00410 0.00427 -1.71659 D52 -1.32365 -0.00014 -0.00883 -0.01482 -0.02365 -1.34730 D53 2.84041 -0.00000 -0.01036 -0.01259 -0.02295 2.81746 D54 0.80127 -0.00011 -0.01167 -0.01380 -0.02547 0.77580 D55 1.88429 -0.00012 0.01015 0.00505 0.01519 1.89949 D56 -0.23484 0.00002 0.00862 0.00727 0.01589 -0.21895 D57 -2.27397 -0.00009 0.00730 0.00607 0.01337 -2.26060 D58 0.02697 -0.00002 0.00953 0.00925 0.01876 0.04573 D59 -3.09288 0.00008 0.01046 0.01246 0.02290 -3.06998 D60 3.10224 -0.00004 -0.00945 -0.01063 -0.02006 3.08218 D61 -0.01762 0.00006 -0.00852 -0.00741 -0.01591 -0.03353 D62 1.44040 0.00000 -0.00026 0.00167 0.00141 1.44181 D63 -2.70975 0.00002 -0.00028 0.00173 0.00146 -2.70829 D64 -0.66783 -0.00004 -0.00041 0.00126 0.00085 -0.66698 D65 -1.65004 -0.00001 -0.00256 -0.00261 -0.00517 -1.65521 D66 0.48300 0.00001 -0.00257 -0.00255 -0.00512 0.47787 D67 2.52492 -0.00005 -0.00270 -0.00303 -0.00573 2.51918 D68 0.02887 -0.00020 -0.00292 -0.00671 -0.00962 0.01924 D69 -3.10629 -0.00009 0.00067 -0.00392 -0.00325 -3.10954 D70 3.11924 -0.00019 -0.00061 -0.00240 -0.00301 3.11623 D71 -0.01592 -0.00008 0.00298 0.00039 0.00336 -0.01256 D72 0.17020 -0.00004 0.00101 0.00026 0.00126 0.17147 D73 -2.98746 -0.00001 0.00116 0.00102 0.00218 -2.98528 D74 2.98395 0.00000 -0.00104 -0.00124 -0.00228 2.98166 D75 -0.17372 0.00003 -0.00089 -0.00048 -0.00137 -0.17509 D76 2.68262 -0.00003 0.00724 -0.00416 0.00307 2.68569 D77 0.66977 -0.00014 0.00662 -0.00268 0.00394 0.67371 D78 -1.49202 -0.00014 0.00717 -0.00295 0.00422 -1.48781 D79 -0.58547 -0.00009 0.00222 -0.01008 -0.00786 -0.59333 D80 -2.59833 -0.00020 0.00161 -0.00860 -0.00698 -2.60531 D81 1.52307 -0.00020 0.00216 -0.00887 -0.00671 1.51636 D82 -0.08716 -0.00011 -0.00236 -0.00688 -0.00923 -0.09639 D83 3.05106 -0.00008 -0.00242 -0.00500 -0.00740 3.04366 D84 -3.12221 -0.00002 0.00183 -0.00187 -0.00004 -3.12225 D85 0.01600 0.00002 0.00178 0.00002 0.00180 0.01780 D86 -3.05680 0.00005 0.00208 0.00601 0.00812 -3.04868 D87 0.08902 -0.00002 0.00222 0.00548 0.00771 0.09673 D88 -0.01862 0.00003 -0.00204 0.00118 -0.00086 -0.01948 D89 3.12720 -0.00005 -0.00191 0.00065 -0.00127 3.12593 D90 3.13076 0.00005 -0.00080 0.00220 0.00140 3.13216 D91 -0.00137 0.00007 -0.00011 0.00181 0.00169 0.00032 D92 0.01233 -0.00006 0.00133 -0.00182 -0.00049 0.01184 D93 -3.13364 0.00002 0.00120 -0.00127 -0.00007 -3.13371 D94 3.11696 0.00005 0.00028 0.00123 0.00151 3.11847 D95 -0.00904 0.00002 0.00013 0.00049 0.00062 -0.00842 D96 0.00248 -0.00003 -0.00108 -0.00114 -0.00222 0.00026 D97 3.13978 0.00008 0.00100 0.00339 0.00439 -3.13902 D98 3.13641 0.00004 -0.00026 0.00144 0.00118 3.13759 D99 -0.00117 -0.00000 -0.00019 -0.00080 -0.00099 -0.00216 D100 0.00270 0.00002 0.00108 0.00124 0.00232 0.00503 D101 -3.13459 -0.00009 -0.00100 -0.00329 -0.00429 -3.13888 D102 -0.90962 0.00007 -0.00307 0.00358 0.00052 -0.90910 D103 -3.01149 0.00003 -0.00285 0.00135 -0.00149 -3.01298 D104 1.15748 -0.00006 -0.00157 0.00243 0.00086 1.15835 D105 1.15325 0.00016 -0.00343 0.00497 0.00154 1.15479 D106 -0.94862 0.00012 -0.00321 0.00274 -0.00047 -0.94908 D107 -3.06283 0.00003 -0.00193 0.00382 0.00189 -3.06094 D108 -2.97310 0.00017 -0.00340 0.00482 0.00142 -2.97168 D109 1.20822 0.00014 -0.00318 0.00259 -0.00059 1.20763 D110 -0.90599 0.00004 -0.00190 0.00367 0.00177 -0.90423 D111 -3.05885 -0.00032 -0.00053 -0.00380 -0.00433 -3.06318 D112 -0.98973 -0.00007 -0.00151 -0.00356 -0.00508 -0.99481 D113 1.12865 -0.00009 -0.00129 -0.00344 -0.00472 1.12392 D114 1.14638 -0.00030 0.00033 -0.00457 -0.00423 1.14215 D115 -3.06768 -0.00005 -0.00065 -0.00432 -0.00498 -3.07266 D116 -0.94930 -0.00006 -0.00043 -0.00420 -0.00463 -0.95393 D117 -0.97719 -0.00019 -0.00047 -0.00392 -0.00439 -0.98158 D118 1.09193 0.00005 -0.00146 -0.00368 -0.00514 1.08680 D119 -3.07287 0.00004 -0.00123 -0.00356 -0.00478 -3.07766 D120 -0.90217 0.00017 0.00379 -0.00334 0.00045 -0.90172 D121 -2.99159 0.00009 0.00409 -0.00502 -0.00093 -2.99252 D122 1.19829 0.00015 0.00372 -0.00356 0.00016 1.19845 D123 1.10914 -0.00003 0.00359 -0.00388 -0.00028 1.10885 D124 -0.98029 -0.00010 0.00389 -0.00555 -0.00166 -0.98196 D125 -3.07359 -0.00005 0.00352 -0.00409 -0.00057 -3.07416 D126 -3.06276 -0.00008 0.00418 -0.00430 -0.00011 -3.06287 D127 1.13100 -0.00015 0.00448 -0.00598 -0.00149 1.12951 D128 -0.96230 -0.00010 0.00411 -0.00451 -0.00040 -0.96270 D129 0.90851 -0.00010 0.00046 0.00260 0.00307 0.91158 D130 2.98485 -0.00008 0.00015 0.00284 0.00300 2.98785 D131 -1.21349 -0.00013 0.00089 0.00192 0.00281 -1.21068 D132 -1.10425 0.00012 0.00010 0.00437 0.00448 -1.09978 D133 0.97209 0.00013 -0.00021 0.00461 0.00441 0.97649 D134 3.05693 0.00009 0.00053 0.00369 0.00422 3.06115 D135 3.06703 0.00001 -0.00031 0.00343 0.00312 3.07015 D136 -1.13981 0.00002 -0.00062 0.00367 0.00305 -1.13676 D137 0.94504 -0.00002 0.00012 0.00274 0.00286 0.94789 D138 -0.36361 0.00013 0.00696 0.01009 0.01705 -0.34656 D139 2.75714 0.00003 0.00606 0.00700 0.01306 2.77020 D140 1.77765 0.00014 0.00589 0.01199 0.01788 1.79553 D141 -1.38478 0.00004 0.00499 0.00890 0.01390 -1.37089 D142 -2.40119 0.00013 0.00532 0.01138 0.01670 -2.38448 D143 0.71957 0.00003 0.00442 0.00829 0.01271 0.73228 D144 3.09762 -0.00005 0.00054 -0.00925 -0.00871 3.08891 D145 0.98891 -0.00001 0.00061 -0.00886 -0.00824 0.98066 D146 -1.09424 -0.00000 0.00074 -0.00891 -0.00816 -1.10240 D147 -1.09556 -0.00009 0.00057 -0.00988 -0.00931 -1.10487 D148 3.07891 -0.00004 0.00065 -0.00949 -0.00884 3.07007 D149 0.99576 -0.00004 0.00078 -0.00954 -0.00876 0.98700 D150 0.99819 -0.00002 0.00045 -0.00902 -0.00857 0.98962 D151 -1.11053 0.00002 0.00052 -0.00863 -0.00810 -1.11863 D152 3.08951 0.00002 0.00065 -0.00868 -0.00802 3.08149 D153 -2.98170 -0.00008 0.00271 -0.01524 -0.01253 -2.99423 D154 -0.91877 -0.00006 0.00437 -0.01522 -0.01084 -0.92960 D155 1.13441 0.00001 0.00333 -0.01354 -0.01021 1.12420 D156 -0.87129 -0.00007 0.00435 -0.01580 -0.01145 -0.88274 D157 1.19165 -0.00004 0.00601 -0.01577 -0.00976 1.18189 D158 -3.03836 0.00003 0.00497 -0.01410 -0.00913 -3.04750 D159 1.19010 -0.00009 0.00463 -0.01616 -0.01154 1.17856 D160 -3.03015 -0.00007 0.00629 -0.01614 -0.00985 -3.04000 D161 -0.97697 0.00000 0.00525 -0.01447 -0.00922 -0.98620 D162 1.05650 -0.00007 0.00162 -0.01124 -0.00962 1.04688 D163 3.12651 -0.00001 0.00210 -0.01038 -0.00829 3.11822 D164 -1.03925 0.00000 0.00160 -0.01087 -0.00927 -1.04852 D165 -1.02903 -0.00015 0.00064 -0.01137 -0.01072 -1.03976 D166 1.04098 -0.00009 0.00113 -0.01052 -0.00939 1.03158 D167 -3.12478 -0.00008 0.00063 -0.01100 -0.01038 -3.13516 D168 3.12713 -0.00015 0.00003 -0.01227 -0.01224 3.11490 D169 -1.08604 -0.00008 0.00052 -0.01142 -0.01091 -1.09695 D170 1.03139 -0.00007 0.00001 -0.01191 -0.01189 1.01950 D171 0.67386 0.00000 -0.02289 -0.02749 -0.05039 0.62347 D172 -2.47413 -0.00011 -0.02645 -0.03028 -0.05673 -2.53085 D173 -1.40803 0.00018 -0.02370 -0.02673 -0.05043 -1.45846 D174 1.72717 0.00007 -0.02727 -0.02952 -0.05677 1.67040 D175 2.81732 -0.00007 -0.02445 -0.02815 -0.05262 2.76471 D176 -0.33066 -0.00018 -0.02801 -0.03093 -0.05896 -0.38962 D177 2.82003 0.00002 0.00027 0.00553 0.00579 2.82582 D178 0.69263 0.00014 -0.00007 0.00727 0.00719 0.69983 D179 -1.24785 0.00008 0.00019 0.00753 0.00772 -1.24013 D180 -1.42015 -0.00008 0.00082 0.00454 0.00536 -1.41480 D181 2.73563 0.00005 0.00048 0.00629 0.00676 2.74239 D182 0.79515 -0.00001 0.00074 0.00655 0.00729 0.80244 D183 0.74067 -0.00011 0.00036 0.00446 0.00482 0.74549 D184 -1.38673 0.00001 0.00002 0.00621 0.00623 -1.38050 D185 2.95597 -0.00005 0.00028 0.00647 0.00675 2.96273 D186 -1.92697 0.00015 -0.00050 0.00184 0.00134 -1.92563 D187 0.11287 0.00015 -0.00041 0.00120 0.00079 0.11366 D188 2.21395 0.00012 -0.00013 0.00019 0.00006 2.21400 D189 2.25556 -0.00024 -0.00090 -0.00061 -0.00151 2.25406 D190 -1.98778 -0.00024 -0.00081 -0.00124 -0.00205 -1.98983 D191 0.11329 -0.00027 -0.00053 -0.00225 -0.00279 0.11051 D192 0.13878 0.00001 -0.00053 0.00132 0.00078 0.13956 D193 2.17862 0.00001 -0.00044 0.00068 0.00023 2.17886 D194 -2.00349 -0.00002 -0.00016 -0.00033 -0.00050 -2.00399 D195 -0.59720 -0.00009 0.00170 -0.00471 -0.00301 -0.60021 D196 -2.65250 -0.00015 0.00115 -0.00538 -0.00423 -2.65672 D197 1.50467 -0.00015 0.00187 -0.00659 -0.00471 1.49995 D198 1.58334 -0.00007 0.00098 -0.00409 -0.00310 1.58024 D199 -0.47195 -0.00013 0.00043 -0.00475 -0.00432 -0.47627 D200 -2.59797 -0.00013 0.00115 -0.00596 -0.00481 -2.60278 D201 -2.76683 -0.00000 0.00156 -0.00434 -0.00278 -2.76962 D202 1.46106 -0.00006 0.00101 -0.00501 -0.00400 1.45706 D203 -0.66496 -0.00006 0.00173 -0.00622 -0.00449 -0.66945 D204 0.03606 -0.00001 0.00116 -0.00132 -0.00017 0.03589 D205 -3.11536 -0.00004 0.00044 -0.00091 -0.00047 -3.11583 D206 -3.12166 0.00002 0.00131 -0.00055 0.00076 -3.12091 D207 0.01010 -0.00001 0.00059 -0.00014 0.00045 0.01056 D208 -0.00960 -0.00006 -0.00109 -0.00113 -0.00222 -0.01182 D209 3.13979 -0.00004 -0.00052 -0.00146 -0.00199 3.13780 D210 3.12878 -0.00002 -0.00114 0.00066 -0.00048 3.12829 D211 -0.00502 -0.00000 -0.00057 0.00032 -0.00024 -0.00526 Item Value Threshold Converged? Maximum Force 0.001728 0.002500 YES RMS Force 0.000221 0.001667 YES Maximum Displacement 0.385277 0.010000 NO RMS Displacement 0.053662 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H36N7O16P3S)] Deg. of freedom 246 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 12.978897 1.019989 1.069280 2 15 0 -0.560013 -4.363517 -1.771683 3 15 0 -3.215760 -3.561555 -0.843702 4 15 0 -6.773077 0.243691 2.953567 5 8 0 -1.703195 -4.023106 -0.588492 6 8 0 0.760562 -3.763510 -1.119823 7 8 0 -3.285928 -2.261800 0.070687 8 8 0 -5.754377 1.196476 2.159907 9 8 0 -0.914809 -3.330148 -2.936928 10 8 0 -4.140481 -4.599093 -0.040303 11 8 0 -6.821199 0.942422 4.403012 12 8 0 -8.181521 0.657705 2.289359 13 8 0 1.380844 0.282807 -0.455176 14 8 0 -5.458497 3.219172 0.462778 15 8 0 -3.068035 0.527288 0.303951 16 8 0 -0.497913 -5.800795 -2.069783 17 8 0 -3.552174 -3.416225 -2.288762 18 8 0 -6.457066 -1.204944 2.951636 19 8 0 3.872098 1.004744 -0.329511 20 8 0 8.387344 0.601081 2.442782 21 7 0 4.370167 -0.287088 1.470797 22 7 0 8.967048 0.889591 0.263415 23 7 0 -0.267476 5.583720 -3.311469 24 7 0 -2.434605 2.587270 -0.536096 25 7 0 -0.514024 3.024518 -1.645839 26 7 0 -2.415902 6.080185 -2.575597 27 7 0 -3.690074 4.617710 -1.145941 28 6 0 2.270341 -2.003061 -0.371873 29 6 0 2.196238 -0.588709 0.299672 30 6 0 11.310633 0.274421 0.800123 31 6 0 0.801281 -2.408841 -0.593736 32 6 0 10.299416 1.401302 0.555068 33 6 0 5.645307 0.370523 1.749795 34 6 0 -4.466119 -1.422678 0.011712 35 6 0 6.761038 -0.042969 0.781151 36 6 0 2.998213 -1.929991 -1.725291 37 6 0 2.951257 -3.023797 0.557500 38 6 0 -3.327067 1.916289 0.400551 39 6 0 -4.200352 -0.178772 0.836881 40 6 0 -4.833311 2.042863 0.075601 41 6 0 -5.393145 0.813814 0.817776 42 6 0 3.567217 0.104129 0.455779 43 6 0 8.103700 0.513437 1.252327 44 6 0 -1.356279 5.246792 -2.582366 45 6 0 -2.617667 3.805245 -1.162496 46 6 0 -1.423126 4.045906 -1.846256 47 6 0 -1.143643 2.185210 -0.859623 48 6 0 -3.496831 5.725193 -1.873768 49 1 0 13.611479 -0.131117 1.379567 50 1 0 -1.893533 -3.291308 -3.091964 51 1 0 -4.357518 -5.378522 -0.580909 52 1 0 -6.278034 0.441279 5.034001 53 1 0 -8.863075 -0.008508 2.480327 54 1 0 1.993675 0.939173 -0.850821 55 1 0 -5.058657 3.929012 -0.098088 56 1 0 4.037436 -0.995516 2.108936 57 1 0 8.688203 0.774330 -0.700312 58 1 0 -0.221078 6.512153 -3.704218 59 1 0 0.578921 5.042967 -3.215406 60 1 0 1.743789 -0.709845 1.296308 61 1 0 11.008743 -0.287281 1.686960 62 1 0 11.343818 -0.399640 -0.061223 63 1 0 0.242663 -2.400285 0.348754 64 1 0 0.323696 -1.730808 -1.301879 65 1 0 10.615738 2.026790 -0.285910 66 1 0 10.230327 2.032126 1.445277 67 1 0 5.945827 0.125510 2.769673 68 1 0 5.493055 1.452892 1.693120 69 1 0 -4.670084 -1.168319 -1.033372 70 1 0 -5.313241 -1.961212 0.447745 71 1 0 6.840394 -1.138582 0.763219 72 1 0 6.512034 0.284751 -0.233213 73 1 0 2.487565 -3.035890 1.554119 74 1 0 2.563955 -1.148422 -2.356285 75 1 0 2.912529 -2.884274 -2.252827 76 1 0 4.063238 -1.709758 -1.594449 77 1 0 2.855169 -4.030486 0.142825 78 1 0 4.018489 -2.809300 0.670507 79 1 0 -3.137105 2.289357 1.418349 80 1 0 -3.994843 -0.474521 1.871225 81 1 0 -4.934740 1.835598 -1.004145 82 1 0 -6.275670 0.417040 0.307711 83 1 0 -0.728359 1.259853 -0.484952 84 1 0 -4.328178 6.425884 -1.898596 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0584045 0.0204509 0.0175012 808 basis functions, 1584 primitive gaussians, 808 cartesian basis functions 200 alpha electrons 200 beta electrons nuclear repulsion energy 7424.0277885972 Hartrees. NAtoms= 84 NActive= 84 NUniq= 84 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) (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) (A) (A) (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= 9.98D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -3831.28766436 A.U. after 11 cycles Convg = 0.9239D-08 -V/T = 2.0071 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002725838 RMS 0.000384324 Step number 41 out of a maximum of 457 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 4.33D-01 RLast= 2.33D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00201 0.00231 0.00237 0.00251 0.00256 Eigenvalues --- 0.00294 0.00345 0.00369 0.00435 0.00495 Eigenvalues --- 0.00693 0.00733 0.01071 0.01185 0.01398 Eigenvalues --- 0.01673 0.01798 0.01885 0.01929 0.02104 Eigenvalues --- 0.02138 0.02189 0.02223 0.02309 0.02326 Eigenvalues --- 0.02347 0.02381 0.02411 0.02448 0.02529 Eigenvalues --- 0.02604 0.02706 0.02794 0.02892 0.02976 Eigenvalues --- 0.03118 0.03209 0.03338 0.03360 0.03487 Eigenvalues --- 0.03982 0.04403 0.04423 0.04476 0.04498 Eigenvalues --- 0.04558 0.04866 0.05010 0.05060 0.05125 Eigenvalues --- 0.05136 0.05266 0.05331 0.05360 0.05396 Eigenvalues --- 0.05443 0.05451 0.05485 0.05493 0.05506 Eigenvalues --- 0.05529 0.05553 0.05554 0.05599 0.05635 Eigenvalues --- 0.05648 0.05742 0.05774 0.05799 0.05813 Eigenvalues --- 0.05941 0.05996 0.06469 0.06586 0.06714 Eigenvalues --- 0.06939 0.07325 0.07746 0.09000 0.09095 Eigenvalues --- 0.09277 0.09769 0.09858 0.10596 0.10891 Eigenvalues --- 0.11215 0.11675 0.11906 0.12855 0.12938 Eigenvalues --- 0.13237 0.13532 0.13607 0.13644 0.14029 Eigenvalues --- 0.14140 0.14195 0.14294 0.14508 0.15232 Eigenvalues --- 0.15505 0.15697 0.15796 0.15941 0.15961 Eigenvalues --- 0.15985 0.15995 0.15999 0.16001 0.16003 Eigenvalues --- 0.16007 0.16010 0.16022 0.16045 0.16085 Eigenvalues --- 0.16112 0.16159 0.16278 0.16403 0.16510 Eigenvalues --- 0.16721 0.17081 0.17739 0.18005 0.18389 Eigenvalues --- 0.18947 0.19193 0.20257 0.20631 0.20982 Eigenvalues --- 0.21444 0.21614 0.21698 0.21828 0.21852 Eigenvalues --- 0.21976 0.22070 0.22108 0.22120 0.22233 Eigenvalues --- 0.22745 0.22920 0.23279 0.23911 0.24101 Eigenvalues --- 0.24496 0.24723 0.24891 0.24996 0.25004 Eigenvalues --- 0.25156 0.25333 0.25465 0.25558 0.25747 Eigenvalues --- 0.26028 0.26367 0.26419 0.26590 0.26891 Eigenvalues --- 0.27211 0.27454 0.27752 0.28028 0.28488 Eigenvalues --- 0.29595 0.33280 0.33835 0.33867 0.33957 Eigenvalues --- 0.34118 0.34140 0.34191 0.34211 0.34277 Eigenvalues --- 0.34296 0.34321 0.34348 0.34374 0.34437 Eigenvalues --- 0.34469 0.34494 0.34546 0.34568 0.34647 Eigenvalues --- 0.34674 0.34698 0.34831 0.35151 0.35805 Eigenvalues --- 0.36364 0.36745 0.38423 0.38749 0.39204 Eigenvalues --- 0.39893 0.40862 0.40930 0.42730 0.43239 Eigenvalues --- 0.44162 0.44325 0.45578 0.47565 0.48175 Eigenvalues --- 0.48608 0.49958 0.50240 0.50843 0.51424 Eigenvalues --- 0.51635 0.51967 0.52911 0.53412 0.55296 Eigenvalues --- 0.55511 0.56147 0.58036 0.59132 0.61097 Eigenvalues --- 0.61235 0.61875 0.63966 0.64598 0.65383 Eigenvalues --- 0.69739 0.70409 0.74214 0.76632 0.77031 Eigenvalues --- 0.77108 0.79153 0.89266 0.93250 0.93777 Eigenvalues --- 0.94438 0.94507 0.96029 0.97791 0.98934 Eigenvalues --- 0.99219 1.00189 1.00774 1.01147 1.02280 Eigenvalues --- 2.149111000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.967 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 0.63369 0.36631 Cosine: 0.967 > 0.500 Length: 1.034 GDIIS step was calculated using 2 of the last 40 vectors. Iteration 1 RMS(Cart)= 0.04461479 RMS(Int)= 0.00046965 Iteration 2 RMS(Cart)= 0.00099177 RMS(Int)= 0.00000748 Iteration 3 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000748 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.49033 0.00002 0.00005 -0.00010 -0.00005 3.49028 R2 2.55042 -0.00003 -0.00000 -0.00008 -0.00008 2.55034 R3 3.17490 -0.00122 -0.00193 0.00158 -0.00034 3.17456 R4 3.00511 -0.00129 -0.00095 0.00025 -0.00070 3.00441 R5 3.01855 0.00044 0.00100 -0.00206 -0.00106 3.01750 R6 2.77635 0.00004 0.00007 -0.00005 0.00002 2.77637 R7 3.02711 0.00130 0.00152 -0.00088 0.00064 3.02775 R8 3.00603 0.00002 0.00011 -0.00066 -0.00055 3.00548 R9 3.03361 0.00044 -0.00044 0.00063 0.00019 3.03380 R10 2.81721 -0.00040 -0.00065 0.00060 -0.00005 2.81715 R11 3.03267 -0.00071 -0.00018 -0.00050 -0.00069 3.03198 R12 3.04207 -0.00072 -0.00037 -0.00044 -0.00081 3.04126 R13 3.04492 -0.00021 -0.00021 -0.00064 -0.00085 3.04407 R14 2.80190 -0.00002 -0.00009 0.00006 -0.00003 2.80188 R15 2.74730 -0.00005 -0.00018 -0.00012 -0.00030 2.74700 R16 2.73877 -0.00037 -0.00046 -0.00006 -0.00051 2.73826 R17 2.72424 -0.00015 -0.00040 0.00038 -0.00002 2.72422 R18 1.87402 -0.00059 -0.00103 0.00056 -0.00047 1.87355 R19 1.83884 -0.00013 -0.00005 -0.00010 -0.00015 1.83869 R20 1.83636 -0.00006 -0.00006 -0.00006 -0.00012 1.83624 R21 1.83685 -0.00005 -0.00008 0.00000 -0.00008 1.83677 R22 2.66860 0.00017 0.00001 0.00051 0.00053 2.66913 R23 1.85435 -0.00027 -0.00006 0.00040 0.00033 1.85468 R24 2.62153 -0.00038 -0.00050 0.00103 0.00053 2.62206 R25 1.86913 -0.00049 -0.00005 -0.00086 -0.00091 1.86821 R26 2.67632 -0.00030 0.00023 0.00047 0.00071 2.67703 R27 2.71534 0.00001 0.00014 0.00012 0.00026 2.71560 R28 2.33038 -0.00029 0.00004 -0.00028 -0.00025 2.33013 R29 2.31853 0.00022 -0.00015 0.00051 0.00036 2.31889 R30 2.76202 -0.00004 -0.00017 0.00020 0.00003 2.76205 R31 2.55500 0.00065 -0.00009 0.00085 0.00077 2.55577 R32 1.90834 -0.00006 -0.00001 -0.00006 -0.00007 1.90827 R33 2.75285 -0.00004 -0.00003 -0.00002 -0.00005 2.75280 R34 2.58057 -0.00014 0.00010 -0.00047 -0.00037 2.58020 R35 1.90835 0.00006 -0.00003 -0.00009 -0.00011 1.90824 R36 2.55680 -0.00014 0.00003 -0.00031 -0.00028 2.55652 R37 1.90703 -0.00003 -0.00002 -0.00012 -0.00014 1.90688 R38 1.90669 -0.00002 -0.00002 -0.00012 -0.00014 1.90654 R39 2.75409 0.00041 0.00029 -0.00064 -0.00035 2.75374 R40 2.61121 0.00035 0.00007 0.00034 0.00041 2.61162 R41 2.62727 -0.00009 -0.00001 -0.00073 -0.00073 2.62653 R42 2.61156 -0.00010 -0.00008 0.00036 0.00028 2.61184 R43 2.47763 -0.00013 0.00004 -0.00007 -0.00003 2.47759 R44 2.54755 -0.00008 -0.00007 -0.00000 -0.00007 2.54748 R45 2.52615 -0.00005 -0.00004 0.00006 0.00002 2.52617 R46 2.54267 0.00013 0.00013 -0.00007 0.00006 2.54273 R47 2.53082 0.00007 -0.00000 0.00006 0.00006 2.53088 R48 2.96202 0.00018 -0.00005 0.00003 -0.00002 2.96201 R49 2.91043 -0.00041 0.00007 0.00017 0.00023 2.91067 R50 2.90728 -0.00014 -0.00011 0.00002 -0.00009 2.90720 R51 2.90876 0.00014 0.00015 0.00025 0.00040 2.90916 R52 2.91776 -0.00020 -0.00025 0.00023 -0.00002 2.91775 R53 2.08099 0.00002 -0.00022 0.00032 0.00011 2.08109 R54 2.89842 -0.00002 -0.00003 -0.00004 -0.00007 2.89835 R55 2.06415 0.00004 -0.00001 0.00010 0.00008 2.06424 R56 2.06783 -0.00005 -0.00005 0.00001 -0.00004 2.06778 R57 2.07045 -0.00003 -0.00006 0.00005 -0.00000 2.07045 R58 2.06083 -0.00010 0.00002 -0.00031 -0.00029 2.06053 R59 2.06883 0.00004 0.00000 0.00007 0.00007 2.06890 R60 2.06593 -0.00004 -0.00001 -0.00012 -0.00012 2.06581 R61 2.89942 0.00019 -0.00030 0.00132 0.00102 2.90044 R62 2.06188 0.00005 0.00008 -0.00004 0.00004 2.06191 R63 2.06829 -0.00010 0.00023 -0.00058 -0.00035 2.06794 R64 2.86519 0.00008 0.00010 0.00057 0.00067 2.86586 R65 2.06880 -0.00001 0.00003 -0.00006 -0.00002 2.06878 R66 2.06816 -0.00004 0.00015 -0.00016 -0.00001 2.06815 R67 2.88722 0.00008 -0.00008 0.00018 0.00009 2.88732 R68 2.07611 -0.00009 0.00008 -0.00051 -0.00043 2.07568 R69 2.06866 0.00004 -0.00023 0.00060 0.00037 2.06903 R70 2.06800 0.00003 0.00016 -0.00022 -0.00007 2.06794 R71 2.06689 0.00003 0.00004 0.00001 0.00005 2.06694 R72 2.07001 0.00006 -0.00006 0.00024 0.00018 2.07019 R73 2.07733 -0.00010 0.00001 -0.00023 -0.00022 2.07711 R74 2.06544 -0.00001 -0.00007 0.00002 -0.00005 2.06539 R75 2.06816 -0.00005 -0.00003 0.00011 0.00009 2.06825 R76 2.92168 0.00001 -0.00000 -0.00124 -0.00123 2.92045 R77 2.07971 -0.00001 -0.00009 -0.00020 -0.00028 2.07943 R78 2.93264 -0.00001 -0.00043 0.00025 -0.00018 2.93246 R79 2.06972 -0.00001 0.00011 -0.00014 -0.00003 2.06969 R80 2.91214 0.00011 0.00007 -0.00200 -0.00193 2.91021 R81 2.08650 -0.00007 0.00000 -0.00056 -0.00056 2.08594 R82 2.06702 0.00002 -0.00009 0.00011 0.00002 2.06705 R83 2.66475 0.00010 0.00003 0.00005 0.00008 2.66484 R84 2.64046 0.00021 0.00014 -0.00006 0.00008 2.64054 R85 2.04328 -0.00007 -0.00005 0.00031 0.00026 2.04354 R86 2.05513 -0.00003 -0.00004 -0.00008 -0.00012 2.05501 A1 1.68360 -0.00013 -0.00018 -0.00030 -0.00048 1.68312 A2 1.77207 -0.00067 -0.00039 0.00117 0.00079 1.77286 A3 1.80444 -0.00153 -0.00127 -0.00329 -0.00456 1.79988 A4 1.94967 0.00128 0.00220 -0.00126 0.00095 1.95061 A5 1.81253 0.00074 -0.00003 0.00393 0.00390 1.81643 A6 2.00114 0.00051 0.00085 -0.00162 -0.00076 2.00038 A7 2.08777 -0.00056 -0.00148 0.00111 -0.00038 2.08739 A8 1.75737 -0.00149 -0.00038 -0.00046 -0.00084 1.75654 A9 1.85247 0.00111 -0.00129 0.00234 0.00105 1.85352 A10 1.97751 -0.00093 -0.00051 -0.00151 -0.00201 1.97550 A11 1.78749 0.00044 0.00058 0.00024 0.00082 1.78831 A12 2.05735 0.00030 -0.00087 0.00154 0.00068 2.05803 A13 2.00217 0.00055 0.00217 -0.00173 0.00044 2.00261 A14 1.77886 0.00000 0.00008 -0.00003 0.00005 1.77891 A15 1.77057 0.00002 0.00036 0.00027 0.00063 1.77120 A16 2.03099 0.00011 -0.00049 0.00024 -0.00025 2.03074 A17 1.80647 0.00002 -0.00024 0.00007 -0.00016 1.80631 A18 2.01709 -0.00005 0.00003 0.00016 0.00019 2.01728 A19 2.02284 -0.00009 0.00028 -0.00065 -0.00037 2.02247 A20 2.20021 -0.00273 -0.00327 0.00026 -0.00302 2.19719 A21 2.12136 -0.00204 0.00110 0.00086 0.00197 2.12333 A22 2.07786 0.00221 -0.00007 0.00320 0.00314 2.08100 A23 2.05092 0.00056 0.00078 0.00003 0.00081 2.05173 A24 1.93756 -0.00004 -0.00145 0.00348 0.00202 1.93958 A25 1.94780 -0.00006 -0.00021 0.00018 -0.00004 1.94776 A26 1.92207 0.00013 0.00030 0.00033 0.00064 1.92271 A27 1.93457 0.00005 0.00036 -0.00049 -0.00012 1.93444 A28 1.84182 -0.00017 -0.00047 0.00061 0.00013 1.84196 A29 1.84221 -0.00043 -0.00176 -0.00089 -0.00265 1.83956 A30 1.88862 0.00032 0.00067 0.00068 0.00132 1.88993 A31 2.13085 0.00027 0.00059 0.00004 0.00071 2.13156 A32 2.07426 -0.00020 0.00019 -0.00116 -0.00090 2.07336 A33 2.07340 -0.00005 0.00025 -0.00055 -0.00022 2.07318 A34 2.12941 0.00020 -0.00009 0.00018 0.00009 2.12950 A35 2.07568 -0.00015 -0.00015 -0.00037 -0.00052 2.07516 A36 2.07725 -0.00006 0.00014 0.00030 0.00044 2.07769 A37 2.06670 0.00002 0.00013 0.00051 0.00064 2.06734 A38 2.08323 0.00000 0.00019 0.00029 0.00047 2.08370 A39 2.08468 -0.00000 0.00007 0.00068 0.00074 2.08542 A40 2.23449 0.00116 0.00028 0.00417 0.00444 2.23893 A41 2.19571 -0.00103 0.00005 -0.00392 -0.00388 2.19183 A42 1.84672 -0.00013 0.00002 0.00030 0.00032 1.84704 A43 1.81747 -0.00002 0.00001 -0.00022 -0.00022 1.81726 A44 2.06467 -0.00004 -0.00002 -0.00017 -0.00020 2.06447 A45 1.95804 0.00013 0.00021 -0.00023 -0.00003 1.95802 A46 1.82798 -0.00043 0.00047 -0.00086 -0.00038 1.82760 A47 1.93522 0.00013 0.00005 0.00041 0.00046 1.93568 A48 1.93971 0.00024 -0.00028 0.00050 0.00022 1.93994 A49 1.91460 0.00013 -0.00057 0.00103 0.00046 1.91506 A50 1.91157 0.00013 0.00017 -0.00046 -0.00029 1.91128 A51 1.93196 -0.00020 0.00016 -0.00062 -0.00046 1.93151 A52 1.93388 0.00019 0.00031 0.00002 0.00034 1.93422 A53 1.86483 -0.00027 -0.00039 0.00010 -0.00029 1.86454 A54 1.89065 -0.00012 -0.00033 0.00016 -0.00018 1.89047 A55 1.98913 0.00029 -0.00066 0.00180 0.00114 1.99027 A56 1.88380 -0.00030 0.00016 -0.00119 -0.00103 1.88276 A57 1.89935 0.00019 0.00093 -0.00094 -0.00001 1.89934 A58 1.89885 0.00002 0.00011 -0.00010 0.00000 1.89886 A59 1.91654 -0.00004 0.00018 -0.00014 0.00004 1.91658 A60 1.91344 0.00004 0.00011 -0.00031 -0.00020 1.91324 A61 1.90214 0.00011 -0.00011 0.00070 0.00059 1.90273 A62 1.92497 -0.00012 -0.00024 -0.00018 -0.00041 1.92455 A63 1.90784 -0.00001 -0.00005 0.00004 -0.00001 1.90784 A64 1.90112 0.00135 -0.00026 0.00069 0.00044 1.90156 A65 1.87998 -0.00050 0.00018 -0.00018 0.00000 1.87999 A66 1.90932 -0.00035 -0.00012 0.00013 0.00001 1.90933 A67 1.93944 -0.00010 0.00035 -0.00027 0.00009 1.93953 A68 1.92565 -0.00054 0.00027 -0.00075 -0.00048 1.92517 A69 1.90757 0.00014 -0.00043 0.00039 -0.00004 1.90753 A70 1.95726 -0.00008 -0.00042 0.00032 -0.00011 1.95715 A71 1.88722 0.00000 0.00036 -0.00086 -0.00050 1.88672 A72 1.88380 0.00007 0.00005 0.00024 0.00028 1.88408 A73 1.93051 -0.00002 0.00001 -0.00031 -0.00030 1.93021 A74 1.91294 0.00003 0.00002 0.00032 0.00034 1.91328 A75 1.89030 -0.00000 0.00001 0.00029 0.00030 1.89060 A76 1.97431 -0.00040 0.00009 -0.00171 -0.00162 1.97269 A77 1.89408 0.00000 -0.00064 0.00091 0.00027 1.89435 A78 1.88988 0.00021 -0.00005 -0.00018 -0.00023 1.88965 A79 1.90637 0.00026 0.00051 -0.00004 0.00047 1.90684 A80 1.91238 0.00005 0.00051 -0.00028 0.00023 1.91261 A81 1.88471 -0.00010 -0.00047 0.00145 0.00099 1.88570 A82 1.88612 -0.00141 -0.00008 -0.00123 -0.00131 1.88481 A83 1.90190 0.00020 -0.00029 0.00066 0.00037 1.90226 A84 1.90625 0.00065 0.00072 -0.00133 -0.00061 1.90564 A85 1.94076 0.00035 0.00000 0.00071 0.00071 1.94147 A86 1.89922 0.00035 0.00025 0.00084 0.00109 1.90031 A87 1.92885 -0.00017 -0.00058 0.00028 -0.00031 1.92855 A88 1.92432 0.00070 0.00064 0.00228 0.00293 1.92725 A89 1.90878 -0.00013 0.00012 -0.00008 0.00004 1.90882 A90 1.91655 -0.00025 0.00014 -0.00127 -0.00113 1.91542 A91 1.88045 -0.00017 -0.00088 0.00071 -0.00017 1.88028 A92 1.95696 -0.00032 0.00024 -0.00204 -0.00179 1.95516 A93 1.87534 0.00016 -0.00032 0.00042 0.00011 1.87545 A94 1.93202 0.00017 -0.00012 0.00101 0.00089 1.93291 A95 1.92389 0.00000 -0.00002 0.00017 0.00015 1.92403 A96 1.94386 -0.00023 0.00032 -0.00135 -0.00103 1.94283 A97 1.89013 -0.00006 -0.00033 0.00054 0.00020 1.89033 A98 1.88715 0.00001 -0.00003 0.00007 0.00004 1.88719 A99 1.88514 0.00011 0.00016 -0.00042 -0.00026 1.88488 A100 1.94776 -0.00005 -0.00016 0.00019 0.00003 1.94779 A101 1.92071 0.00000 0.00021 -0.00034 -0.00013 1.92058 A102 1.94309 0.00031 0.00008 0.00071 0.00079 1.94388 A103 1.87209 0.00004 -0.00001 0.00053 0.00052 1.87260 A104 1.89640 -0.00011 -0.00003 0.00020 0.00017 1.89657 A105 1.88118 -0.00021 -0.00010 -0.00135 -0.00145 1.87973 A106 1.87099 -0.00044 0.00003 0.00014 0.00017 1.87116 A107 1.81743 -0.00024 0.00032 -0.00144 -0.00113 1.81631 A108 1.94333 0.00013 -0.00047 -0.00030 -0.00077 1.94256 A109 2.00845 0.00093 -0.00017 0.00101 0.00084 2.00929 A110 1.90985 -0.00015 0.00022 -0.00041 -0.00019 1.90966 A111 1.91217 -0.00024 0.00004 0.00092 0.00096 1.91313 A112 1.91709 -0.00021 -0.00076 0.00078 0.00002 1.91711 A113 1.86172 -0.00005 0.00024 -0.00074 -0.00053 1.86119 A114 1.91249 -0.00006 0.00005 -0.00001 0.00004 1.91253 A115 1.96417 0.00043 -0.00043 0.00140 0.00099 1.96516 A116 1.90216 -0.00015 0.00087 -0.00210 -0.00124 1.90091 A117 1.90557 0.00003 0.00003 0.00071 0.00074 1.90631 A118 2.03735 0.00002 -0.00047 0.00069 0.00023 2.03758 A119 1.95858 -0.00019 0.00014 0.00111 0.00126 1.95984 A120 1.97220 0.00010 -0.00001 -0.00152 -0.00153 1.97066 A121 1.75932 0.00023 0.00084 -0.00153 -0.00072 1.75860 A122 1.85424 -0.00012 -0.00041 0.00040 -0.00001 1.85423 A123 1.86281 -0.00003 0.00000 0.00091 0.00092 1.86373 A124 1.92934 0.00012 -0.00060 -0.00003 -0.00062 1.92872 A125 1.90467 0.00004 0.00032 -0.00160 -0.00127 1.90340 A126 1.90525 -0.00004 0.00019 0.00058 0.00076 1.90601 A127 1.80988 -0.00019 0.00019 -0.00128 -0.00113 1.80876 A128 1.97563 0.00006 -0.00037 0.00109 0.00073 1.97636 A129 1.93674 -0.00000 0.00028 0.00106 0.00136 1.93810 A130 2.14427 -0.00019 0.00040 -0.00096 -0.00056 2.14371 A131 2.07471 -0.00000 0.00006 -0.00004 0.00001 2.07472 A132 2.06392 0.00019 -0.00043 0.00105 0.00062 2.06455 A133 2.13745 -0.00002 0.00019 -0.00054 -0.00034 2.13711 A134 2.12752 0.00043 -0.00054 0.00067 0.00013 2.12765 A135 2.01814 -0.00040 0.00037 -0.00016 0.00021 2.01835 A136 2.07292 -0.00003 -0.00012 0.00024 0.00012 2.07304 A137 2.13120 -0.00001 0.00004 -0.00016 -0.00012 2.13108 A138 2.07897 0.00003 0.00007 -0.00008 -0.00000 2.07897 A139 2.25526 0.00040 0.00035 0.00036 0.00070 2.25596 A140 1.83423 -0.00010 -0.00007 -0.00040 -0.00046 1.83376 A141 2.19370 -0.00029 -0.00028 0.00004 -0.00025 2.19345 A142 2.31031 -0.00016 -0.00011 -0.00032 -0.00043 2.30988 A143 1.94348 0.00004 0.00004 0.00016 0.00019 1.94368 A144 2.02936 0.00011 0.00007 0.00015 0.00022 2.02958 A145 1.98267 0.00021 0.00001 0.00016 0.00018 1.98285 A146 2.12174 -0.00013 -0.00006 0.00022 0.00015 2.12190 A147 2.17877 -0.00008 0.00005 -0.00039 -0.00035 2.17842 A148 2.24158 0.00005 -0.00004 0.00031 0.00027 2.24184 A149 2.02088 -0.00006 -0.00003 -0.00019 -0.00022 2.02066 A150 2.02072 0.00001 0.00007 -0.00011 -0.00005 2.02067 D1 3.04342 0.00008 -0.00047 0.00434 0.00387 3.04728 D2 0.96299 -0.00004 -0.00051 0.00364 0.00313 0.96611 D3 -1.13336 -0.00003 -0.00063 0.00387 0.00324 -1.13012 D4 2.47609 -0.00134 0.00028 -0.00526 -0.00498 2.47110 D5 0.60091 -0.00148 0.00080 -0.00888 -0.00808 0.59283 D6 -1.66645 -0.00050 0.00216 -0.00710 -0.00494 -1.67139 D7 -0.88443 0.00098 0.00664 -0.01033 -0.00369 -0.88813 D8 0.98444 -0.00065 0.00515 -0.01234 -0.00720 0.97724 D9 -2.98928 -0.00040 0.00378 -0.00875 -0.00497 -2.99425 D10 -0.76930 -0.00045 -0.02262 0.01577 -0.00686 -0.77616 D11 -2.61384 0.00053 -0.02179 0.01433 -0.00745 -2.62129 D12 1.41125 -0.00042 -0.02178 0.01202 -0.00976 1.40149 D13 -2.23745 0.00010 0.01223 -0.01578 -0.00355 -2.24100 D14 2.18864 -0.00016 0.01210 -0.01653 -0.00443 2.18421 D15 -0.02388 -0.00107 0.01063 -0.01504 -0.00441 -0.02829 D16 3.01515 -0.00181 -0.00783 0.00415 -0.00368 3.01146 D17 -1.35966 -0.00096 -0.00915 0.00656 -0.00259 -1.36225 D18 0.85563 0.00033 -0.00640 0.00552 -0.00088 0.85475 D19 -1.53272 -0.00040 -0.00099 -0.00115 -0.00214 -1.53485 D20 2.91516 0.00072 -0.00039 -0.00146 -0.00185 2.91331 D21 0.66487 -0.00037 -0.00115 -0.00248 -0.00363 0.66124 D22 3.06952 -0.00003 0.00807 -0.02192 -0.01385 3.05567 D23 -1.35257 -0.00000 0.00794 -0.02178 -0.01383 -1.36640 D24 0.85896 -0.00004 0.00827 -0.02225 -0.01398 0.84498 D25 -1.79183 0.00004 0.00292 -0.00131 0.00161 -1.79022 D26 2.65827 0.00001 0.00258 -0.00161 0.00097 2.65925 D27 0.42775 0.00015 0.00238 -0.00093 0.00145 0.42920 D28 2.85478 -0.00004 0.00227 -0.00992 -0.00765 2.84713 D29 -1.58902 -0.00003 0.00240 -0.00985 -0.00745 -1.59647 D30 0.63792 -0.00014 0.00244 -0.01002 -0.00758 0.63034 D31 -2.89050 0.00055 -0.01042 0.02421 0.01379 -2.87671 D32 1.28736 0.00019 -0.01081 0.02424 0.01343 1.30079 D33 -0.78436 0.00051 -0.01033 0.02380 0.01348 -0.77088 D34 -3.01922 0.00000 -0.01356 0.03393 0.02037 -2.99884 D35 -0.90821 -0.00029 -0.01378 0.03445 0.02067 -0.88754 D36 1.20044 0.00002 -0.01422 0.03437 0.02015 1.22059 D37 -1.49848 -0.00009 -0.00827 0.00211 -0.00616 -1.50465 D38 2.80494 0.00005 -0.00835 0.00456 -0.00378 2.80117 D39 0.68554 0.00005 -0.00902 0.00389 -0.00513 0.68042 D40 -1.91769 -0.00019 0.00343 -0.00535 -0.00192 -1.91961 D41 0.25852 0.00011 0.00254 -0.00304 -0.00049 0.25803 D42 2.30220 0.00013 0.00325 -0.00400 -0.00075 2.30145 D43 1.16900 -0.00020 -0.00158 0.01401 0.01243 1.18143 D44 -3.09625 -0.00003 -0.00071 0.01331 0.01260 -3.08366 D45 -0.98888 -0.00014 -0.00061 0.01422 0.01361 -0.97527 D46 -2.79915 -0.00060 0.00262 0.00121 0.00384 -2.79531 D47 -0.66333 0.00014 0.00260 0.00169 0.00430 -0.65903 D48 1.39567 -0.00022 0.00260 0.00180 0.00441 1.40008 D49 2.47749 0.00030 -0.00219 -0.00838 -0.01056 2.46693 D50 0.34406 -0.00006 -0.00137 -0.01007 -0.01145 0.33261 D51 -1.71659 -0.00004 -0.00156 -0.01049 -0.01205 -1.72864 D52 -1.34730 0.00022 0.00866 -0.02041 -0.01175 -1.35905 D53 2.81746 0.00015 0.00841 -0.01989 -0.01149 2.80597 D54 0.77580 0.00016 0.00933 -0.02201 -0.01268 0.76312 D55 1.89949 0.00000 -0.00557 -0.00170 -0.00727 1.89222 D56 -0.21895 -0.00006 -0.00582 -0.00118 -0.00700 -0.22595 D57 -2.26060 -0.00006 -0.00490 -0.00330 -0.00819 -2.26880 D58 0.04573 0.00001 -0.00687 0.01015 0.00328 0.04901 D59 -3.06998 -0.00021 -0.00839 0.00778 -0.00060 -3.07058 D60 3.08218 0.00022 0.00735 -0.00858 -0.00124 3.08094 D61 -0.03353 -0.00001 0.00583 -0.01095 -0.00512 -0.03866 D62 1.44181 0.00011 -0.00052 0.00623 0.00571 1.44752 D63 -2.70829 0.00004 -0.00053 0.00545 0.00492 -2.70337 D64 -0.66698 0.00007 -0.00031 0.00547 0.00516 -0.66182 D65 -1.65521 0.00011 0.00189 0.00338 0.00528 -1.64993 D66 0.47787 0.00003 0.00188 0.00261 0.00449 0.48236 D67 2.51918 0.00006 0.00210 0.00263 0.00473 2.52391 D68 0.01924 0.00013 0.00353 -0.00417 -0.00065 0.01859 D69 -3.10954 0.00007 0.00119 -0.00174 -0.00055 -3.11009 D70 3.11623 0.00014 0.00110 -0.00134 -0.00024 3.11599 D71 -0.01256 0.00007 -0.00123 0.00109 -0.00014 -0.01269 D72 0.17147 -0.00002 -0.00046 -0.00259 -0.00305 0.16842 D73 -2.98528 -0.00005 -0.00080 -0.00225 -0.00305 -2.98834 D74 2.98166 0.00005 0.00084 0.00244 0.00328 2.98494 D75 -0.17509 0.00002 0.00050 0.00277 0.00327 -0.17182 D76 2.68569 -0.00014 -0.00112 -0.02974 -0.03087 2.65482 D77 0.67371 -0.00008 -0.00144 -0.02862 -0.03006 0.64365 D78 -1.48781 -0.00033 -0.00154 -0.03026 -0.03180 -1.51961 D79 -0.59333 -0.00011 0.00288 -0.02376 -0.02089 -0.61422 D80 -2.60531 -0.00005 0.00256 -0.02264 -0.02008 -2.62539 D81 1.51636 -0.00030 0.00246 -0.02428 -0.02182 1.49454 D82 -0.09639 -0.00010 0.00338 0.00690 0.01030 -0.08608 D83 3.04366 -0.00008 0.00271 0.00462 0.00735 3.05101 D84 -3.12225 -0.00005 0.00001 0.00222 0.00222 -3.12002 D85 0.01780 -0.00002 -0.00066 -0.00007 -0.00073 0.01707 D86 -3.04868 -0.00011 -0.00297 -0.00499 -0.00794 -3.05662 D87 0.09673 -0.00006 -0.00282 -0.00137 -0.00418 0.09255 D88 -0.01948 0.00002 0.00031 0.00025 0.00056 -0.01892 D89 3.12593 0.00007 0.00046 0.00387 0.00432 3.13025 D90 3.13216 0.00001 -0.00051 -0.00173 -0.00224 3.12993 D91 0.00032 -0.00000 -0.00062 0.00026 -0.00036 -0.00004 D92 0.01184 -0.00001 0.00018 -0.00031 -0.00013 0.01171 D93 -3.13371 -0.00006 0.00002 -0.00406 -0.00403 -3.13774 D94 3.11847 -0.00006 -0.00055 0.00117 0.00062 3.11909 D95 -0.00842 -0.00003 -0.00023 0.00085 0.00063 -0.00780 D96 0.00026 0.00012 0.00081 0.00138 0.00219 0.00245 D97 -3.13902 -0.00015 -0.00161 -0.00311 -0.00472 3.13945 D98 3.13759 0.00007 -0.00043 -0.00024 -0.00067 3.13692 D99 -0.00216 0.00004 0.00036 0.00248 0.00284 0.00068 D100 0.00503 -0.00012 -0.00085 -0.00294 -0.00379 0.00124 D101 -3.13888 0.00015 0.00157 0.00155 0.00312 -3.13575 D102 -0.90910 0.00027 -0.00019 0.00670 0.00651 -0.90259 D103 -3.01298 0.00028 0.00055 0.00529 0.00584 -3.00714 D104 1.15835 0.00005 -0.00032 0.00618 0.00586 1.16421 D105 1.15479 0.00024 -0.00056 0.00763 0.00707 1.16186 D106 -0.94908 0.00025 0.00017 0.00622 0.00639 -0.94269 D107 -3.06094 0.00003 -0.00069 0.00711 0.00642 -3.05452 D108 -2.97168 0.00025 -0.00052 0.00749 0.00697 -2.96471 D109 1.20763 0.00026 0.00022 0.00608 0.00629 1.21392 D110 -0.90423 0.00003 -0.00065 0.00696 0.00632 -0.89791 D111 -3.06318 -0.00001 0.00159 -0.00023 0.00135 -3.06183 D112 -0.99481 0.00016 0.00186 -0.00018 0.00168 -0.99312 D113 1.12392 -0.00010 0.00173 -0.00037 0.00136 1.12528 D114 1.14215 0.00001 0.00155 -0.00075 0.00080 1.14295 D115 -3.07266 0.00018 0.00182 -0.00069 0.00113 -3.07153 D116 -0.95393 -0.00008 0.00170 -0.00089 0.00081 -0.95312 D117 -0.98158 0.00009 0.00161 -0.00035 0.00126 -0.98032 D118 1.08680 0.00026 0.00188 -0.00029 0.00159 1.08839 D119 -3.07766 0.00000 0.00175 -0.00049 0.00127 -3.07639 D120 -0.90172 0.00022 -0.00016 0.00070 0.00053 -0.90118 D121 -2.99252 0.00018 0.00034 -0.00073 -0.00039 -2.99291 D122 1.19845 0.00019 -0.00006 0.00056 0.00050 1.19896 D123 1.10885 -0.00015 0.00010 0.00050 0.00060 1.10945 D124 -0.98196 -0.00019 0.00061 -0.00093 -0.00032 -0.98227 D125 -3.07416 -0.00018 0.00021 0.00037 0.00058 -3.07359 D126 -3.06287 -0.00004 0.00004 0.00020 0.00025 -3.06263 D127 1.12951 -0.00008 0.00055 -0.00122 -0.00068 1.12883 D128 -0.96270 -0.00006 0.00015 0.00007 0.00022 -0.96248 D129 0.91158 -0.00019 -0.00112 -0.00320 -0.00433 0.90725 D130 2.98785 -0.00017 -0.00110 -0.00264 -0.00374 2.98411 D131 -1.21068 -0.00023 -0.00103 -0.00410 -0.00513 -1.21581 D132 -1.09978 0.00013 -0.00164 -0.00218 -0.00382 -1.10360 D133 0.97649 0.00015 -0.00161 -0.00162 -0.00323 0.97326 D134 3.06115 0.00008 -0.00154 -0.00308 -0.00462 3.05653 D135 3.07015 0.00001 -0.00114 -0.00276 -0.00391 3.06624 D136 -1.13676 0.00003 -0.00112 -0.00221 -0.00332 -1.14008 D137 0.94789 -0.00004 -0.00105 -0.00366 -0.00471 0.94319 D138 -0.34656 -0.00018 -0.00624 0.01396 0.00772 -0.33884 D139 2.77020 0.00003 -0.00478 0.01622 0.01144 2.78164 D140 1.79553 0.00005 -0.00655 0.01522 0.00867 1.80420 D141 -1.37089 0.00027 -0.00509 0.01748 0.01239 -1.35850 D142 -2.38448 0.00000 -0.00612 0.01421 0.00809 -2.37639 D143 0.73228 0.00022 -0.00466 0.01646 0.01181 0.74409 D144 3.08891 -0.00005 0.00319 -0.00503 -0.00184 3.08707 D145 0.98066 0.00001 0.00302 -0.00394 -0.00092 0.97974 D146 -1.10240 0.00001 0.00299 -0.00431 -0.00132 -1.10372 D147 -1.10487 -0.00003 0.00341 -0.00485 -0.00144 -1.10631 D148 3.07007 0.00004 0.00324 -0.00376 -0.00052 3.06955 D149 0.98700 0.00003 0.00321 -0.00413 -0.00093 0.98608 D150 0.98962 -0.00004 0.00314 -0.00448 -0.00134 0.98827 D151 -1.11863 0.00003 0.00297 -0.00339 -0.00042 -1.11905 D152 3.08149 0.00002 0.00294 -0.00376 -0.00082 3.08066 D153 -2.99423 -0.00001 0.00459 0.00333 0.00792 -2.98631 D154 -0.92960 0.00012 0.00397 0.00551 0.00948 -0.92012 D155 1.12420 0.00009 0.00374 0.00523 0.00897 1.13317 D156 -0.88274 -0.00010 0.00419 0.00333 0.00752 -0.87522 D157 1.18189 0.00003 0.00358 0.00551 0.00908 1.19097 D158 -3.04750 0.00000 0.00335 0.00522 0.00857 -3.03892 D159 1.17856 -0.00004 0.00423 0.00490 0.00913 1.18769 D160 -3.04000 0.00009 0.00361 0.00709 0.01069 -3.02931 D161 -0.98620 0.00006 0.00338 0.00680 0.01018 -0.97602 D162 1.04688 -0.00050 0.00352 -0.00140 0.00213 1.04901 D163 3.11822 -0.00043 0.00304 -0.00092 0.00211 3.12033 D164 -1.04852 -0.00021 0.00340 -0.00056 0.00283 -1.04568 D165 -1.03976 -0.00006 0.00393 -0.00186 0.00208 -1.03768 D166 1.03158 0.00000 0.00344 -0.00137 0.00206 1.03364 D167 -3.13516 0.00022 0.00380 -0.00102 0.00278 -3.13237 D168 3.11490 -0.00032 0.00448 -0.00322 0.00127 3.11617 D169 -1.09695 -0.00025 0.00400 -0.00273 0.00125 -1.09570 D170 1.01950 -0.00003 0.00436 -0.00238 0.00198 1.02147 D171 0.62347 0.00016 0.01846 0.00737 0.02583 0.64930 D172 -2.53085 0.00022 0.02078 0.00494 0.02573 -2.50513 D173 -1.45846 0.00002 0.01847 0.00574 0.02421 -1.43425 D174 1.67040 0.00007 0.02080 0.00331 0.02410 1.69451 D175 2.76471 0.00012 0.01927 0.00595 0.02523 2.78993 D176 -0.38962 0.00018 0.02160 0.00352 0.02512 -0.36450 D177 2.82582 -0.00015 -0.00212 0.00815 0.00603 2.83185 D178 0.69983 -0.00009 -0.00264 0.00749 0.00485 0.70467 D179 -1.24013 -0.00010 -0.00283 0.00696 0.00413 -1.23600 D180 -1.41480 -0.00035 -0.00196 0.00790 0.00594 -1.40886 D181 2.74239 -0.00029 -0.00248 0.00724 0.00476 2.74715 D182 0.80244 -0.00031 -0.00267 0.00671 0.00404 0.80648 D183 0.74549 -0.00006 -0.00177 0.00884 0.00708 0.75257 D184 -1.38050 0.00001 -0.00228 0.00818 0.00590 -1.37460 D185 2.96273 -0.00001 -0.00247 0.00765 0.00518 2.96791 D186 -1.92563 0.00007 -0.00049 0.01690 0.01641 -1.90922 D187 0.11366 0.00008 -0.00029 0.01433 0.01404 0.12770 D188 2.21400 -0.00001 -0.00002 0.01538 0.01535 2.22936 D189 2.25406 0.00011 0.00055 0.01559 0.01615 2.27020 D190 -1.98983 0.00012 0.00075 0.01302 0.01377 -1.97606 D191 0.11051 0.00003 0.00102 0.01407 0.01509 0.12560 D192 0.13956 -0.00000 -0.00029 0.01684 0.01655 0.15612 D193 2.17886 -0.00000 -0.00009 0.01427 0.01418 2.19303 D194 -2.00399 -0.00009 0.00018 0.01532 0.01549 -1.98849 D195 -0.60021 -0.00005 0.00110 -0.01496 -0.01386 -0.61407 D196 -2.65672 -0.00010 0.00155 -0.01352 -0.01198 -2.66870 D197 1.49995 -0.00007 0.00173 -0.01461 -0.01288 1.48707 D198 1.58024 0.00002 0.00114 -0.01452 -0.01339 1.56685 D199 -0.47627 -0.00003 0.00158 -0.01308 -0.01150 -0.48778 D200 -2.60278 0.00000 0.00176 -0.01417 -0.01241 -2.61519 D201 -2.76962 -0.00003 0.00102 -0.01440 -0.01338 -2.78300 D202 1.45706 -0.00009 0.00147 -0.01296 -0.01150 1.44556 D203 -0.66945 -0.00005 0.00164 -0.01405 -0.01241 -0.68186 D204 0.03589 -0.00001 0.00006 0.00059 0.00065 0.03654 D205 -3.11583 -0.00001 0.00017 -0.00148 -0.00130 -3.11713 D206 -3.12091 -0.00005 -0.00028 0.00092 0.00064 -3.12027 D207 0.01056 -0.00004 -0.00017 -0.00114 -0.00131 0.00925 D208 -0.01182 0.00001 0.00081 -0.00011 0.00071 -0.01112 D209 3.13780 0.00001 0.00073 0.00153 0.00226 3.14006 D210 3.12829 0.00004 0.00018 -0.00229 -0.00211 3.12618 D211 -0.00526 0.00003 0.00009 -0.00065 -0.00056 -0.00582 Item Value Threshold Converged? Maximum Force 0.002726 0.002500 NO RMS Force 0.000384 0.001667 YES Maximum Displacement 0.228745 0.010000 NO RMS Displacement 0.044957 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H36N7O16P3S)] Deg. of freedom 246 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 12.971370 1.028092 1.011337 2 15 0 -0.568905 -4.346229 -1.776394 3 15 0 -3.231526 -3.548422 -0.871466 4 15 0 -6.761488 0.287992 2.973684 5 8 0 -1.724645 -4.021146 -0.601380 6 8 0 0.745279 -3.757138 -1.102926 7 8 0 -3.310144 -2.267107 0.067425 8 8 0 -5.733302 1.219581 2.167920 9 8 0 -0.918308 -3.297425 -2.928640 10 8 0 -4.174296 -4.597844 -0.105133 11 8 0 -6.770451 0.981352 4.426000 12 8 0 -8.170041 0.737097 2.334055 13 8 0 1.355615 0.279119 -0.384537 14 8 0 -5.437729 3.228168 0.447466 15 8 0 -3.065252 0.518637 0.314286 16 8 0 -0.503789 -5.779049 -2.094690 17 8 0 -3.541134 -3.372959 -2.319140 18 8 0 -6.479698 -1.167618 2.960906 19 8 0 3.840444 1.017050 -0.260955 20 8 0 8.405349 0.532078 2.457306 21 7 0 4.367590 -0.310708 1.504475 22 7 0 8.944708 0.911495 0.281748 23 7 0 -0.225390 5.511532 -3.348075 24 7 0 -2.414960 2.571677 -0.530674 25 7 0 -0.482255 2.992085 -1.625337 26 7 0 -2.387018 6.013398 -2.656070 27 7 0 -3.673087 4.579897 -1.207521 28 6 0 2.255452 -2.004262 -0.337048 29 6 0 2.180556 -0.598812 0.352826 30 6 0 11.301251 0.286072 0.744057 31 6 0 0.786276 -2.408810 -0.561240 32 6 0 10.279995 1.417124 0.570503 33 6 0 5.642405 0.347682 1.783197 34 6 0 -4.481552 -1.416333 0.006967 35 6 0 6.751487 -0.050677 0.799830 36 6 0 2.981323 -1.913507 -1.690420 37 6 0 2.939002 -3.036457 0.577978 38 6 0 -3.315381 1.910064 0.404732 39 6 0 -4.205802 -0.179613 0.840273 40 6 0 -4.819082 2.043676 0.073968 41 6 0 -5.388015 0.825466 0.824921 42 6 0 3.549081 0.098876 0.508775 43 6 0 8.100476 0.491773 1.269361 44 6 0 -1.323031 5.186116 -2.627314 45 6 0 -2.597013 3.772246 -1.190558 46 6 0 -1.394414 4.002743 -1.863697 47 6 0 -1.117917 2.169301 -0.826647 48 6 0 -3.475958 5.669277 -1.961226 49 1 0 13.616033 -0.132944 1.251704 50 1 0 -1.894891 -3.262543 -3.096036 51 1 0 -4.387182 -5.363984 -0.665870 52 1 0 -6.228489 0.466111 5.046486 53 1 0 -8.862044 0.082601 2.527732 54 1 0 1.962487 0.944274 -0.775090 55 1 0 -5.038475 3.925728 -0.128178 56 1 0 4.045630 -1.032970 2.132490 57 1 0 8.649670 0.834513 -0.680912 58 1 0 -0.178605 6.429391 -3.764714 59 1 0 0.621609 4.976465 -3.229013 60 1 0 1.735582 -0.735458 1.350881 61 1 0 11.020923 -0.316743 1.610806 62 1 0 11.319423 -0.348319 -0.147315 63 1 0 0.229034 -2.411420 0.382098 64 1 0 0.307443 -1.722864 -1.260627 65 1 0 10.576460 2.081432 -0.247681 66 1 0 10.225535 2.006784 1.489404 67 1 0 5.951342 0.090237 2.797504 68 1 0 5.486022 1.429931 1.740919 69 1 0 -4.678411 -1.154834 -1.037706 70 1 0 -5.335678 -1.949308 0.436106 71 1 0 6.826836 -1.145763 0.759896 72 1 0 6.496515 0.297883 -0.206283 73 1 0 2.479699 -3.059095 1.576317 74 1 0 2.546409 -1.124395 -2.311434 75 1 0 2.896254 -2.861278 -2.229718 76 1 0 4.046367 -1.694333 -1.557167 77 1 0 2.840092 -4.038142 0.152072 78 1 0 4.007315 -2.825897 0.688601 79 1 0 -3.126168 2.284928 1.421847 80 1 0 -4.005264 -0.484728 1.872853 81 1 0 -4.918332 1.828403 -1.004111 82 1 0 -6.278978 0.436130 0.323847 83 1 0 -0.703569 1.254298 -0.426018 84 1 0 -4.308856 6.366664 -2.011384 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0586722 0.0204691 0.0175794 808 basis functions, 1584 primitive gaussians, 808 cartesian basis functions 200 alpha electrons 200 beta electrons nuclear repulsion energy 7430.8652891232 Hartrees. NAtoms= 84 NActive= 84 NUniq= 84 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) (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) (A) (A) (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= 9.98D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -3831.28774507 A.U. after 11 cycles Convg = 0.8169D-08 -V/T = 2.0071 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002120300 RMS 0.000179244 Step number 42 out of a maximum of 457 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.68D-01 RLast= 1.39D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00213 0.00234 0.00242 0.00252 0.00258 Eigenvalues --- 0.00292 0.00345 0.00387 0.00425 0.00495 Eigenvalues --- 0.00678 0.00737 0.01021 0.01183 0.01399 Eigenvalues --- 0.01662 0.01774 0.01879 0.01930 0.02103 Eigenvalues --- 0.02143 0.02189 0.02223 0.02306 0.02324 Eigenvalues --- 0.02347 0.02369 0.02411 0.02448 0.02492 Eigenvalues --- 0.02607 0.02711 0.02817 0.02893 0.02983 Eigenvalues --- 0.03117 0.03202 0.03315 0.03360 0.03484 Eigenvalues --- 0.03978 0.04392 0.04433 0.04474 0.04497 Eigenvalues --- 0.04536 0.04868 0.05009 0.05058 0.05123 Eigenvalues --- 0.05131 0.05291 0.05323 0.05360 0.05387 Eigenvalues --- 0.05427 0.05447 0.05480 0.05496 0.05510 Eigenvalues --- 0.05519 0.05553 0.05561 0.05598 0.05635 Eigenvalues --- 0.05667 0.05742 0.05770 0.05784 0.05810 Eigenvalues --- 0.05981 0.06022 0.06471 0.06633 0.06747 Eigenvalues --- 0.06961 0.07320 0.07747 0.08986 0.09101 Eigenvalues --- 0.09290 0.09769 0.09848 0.10566 0.10892 Eigenvalues --- 0.11234 0.11675 0.11908 0.12866 0.12945 Eigenvalues --- 0.13229 0.13535 0.13617 0.13755 0.14048 Eigenvalues --- 0.14151 0.14192 0.14293 0.14600 0.15226 Eigenvalues --- 0.15558 0.15698 0.15780 0.15941 0.15961 Eigenvalues --- 0.15981 0.15994 0.15998 0.15999 0.16002 Eigenvalues --- 0.16005 0.16013 0.16032 0.16046 0.16084 Eigenvalues --- 0.16109 0.16163 0.16251 0.16421 0.16545 Eigenvalues --- 0.16768 0.17090 0.17748 0.17939 0.18404 Eigenvalues --- 0.18946 0.19224 0.20323 0.20626 0.21070 Eigenvalues --- 0.21420 0.21625 0.21712 0.21822 0.21849 Eigenvalues --- 0.22011 0.22071 0.22100 0.22153 0.22246 Eigenvalues --- 0.22684 0.22941 0.23244 0.23917 0.24012 Eigenvalues --- 0.24494 0.24754 0.24891 0.24994 0.25005 Eigenvalues --- 0.25167 0.25295 0.25485 0.25556 0.25758 Eigenvalues --- 0.26024 0.26310 0.26443 0.26590 0.26883 Eigenvalues --- 0.27340 0.27366 0.27780 0.28000 0.28149 Eigenvalues --- 0.29592 0.33452 0.33866 0.33954 0.33991 Eigenvalues --- 0.34126 0.34141 0.34205 0.34215 0.34293 Eigenvalues --- 0.34299 0.34330 0.34343 0.34436 0.34469 Eigenvalues --- 0.34483 0.34542 0.34549 0.34603 0.34632 Eigenvalues --- 0.34675 0.34695 0.34893 0.35159 0.36133 Eigenvalues --- 0.36574 0.37053 0.38734 0.38824 0.39339 Eigenvalues --- 0.40180 0.40912 0.41240 0.42859 0.43241 Eigenvalues --- 0.44149 0.44333 0.45571 0.47594 0.48179 Eigenvalues --- 0.48751 0.50034 0.50386 0.50878 0.51399 Eigenvalues --- 0.51610 0.51927 0.52917 0.53407 0.55312 Eigenvalues --- 0.55537 0.56170 0.57424 0.59270 0.61097 Eigenvalues --- 0.61234 0.61876 0.63989 0.64640 0.65533 Eigenvalues --- 0.69409 0.70195 0.73578 0.76640 0.77004 Eigenvalues --- 0.77049 0.79038 0.88808 0.93074 0.93313 Eigenvalues --- 0.93936 0.94516 0.97250 0.97705 0.98896 Eigenvalues --- 0.99209 1.00146 1.00664 1.01071 1.02247 Eigenvalues --- 2.180081000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.489 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.06499 0.08251 -0.16361 -0.03114 -0.12804 DIIS coeff's: 0.04917 0.05014 0.06407 0.01399 -0.00207 Cosine: 0.527 > 0.500 Length: 2.260 GDIIS step was calculated using 10 of the last 41 vectors. Iteration 1 RMS(Cart)= 0.02580995 RMS(Int)= 0.00006509 Iteration 2 RMS(Cart)= 0.00021931 RMS(Int)= 0.00003700 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00003700 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.49028 0.00004 0.00001 0.00015 0.00015 3.49044 R2 2.55034 0.00001 -0.00004 0.00005 0.00001 2.55035 R3 3.17456 0.00021 -0.00034 0.00033 -0.00002 3.17454 R4 3.00441 -0.00102 -0.00075 -0.00064 -0.00139 3.00302 R5 3.01750 0.00025 0.00035 -0.00009 0.00026 3.01776 R6 2.77637 0.00014 0.00007 0.00011 0.00018 2.77655 R7 3.02775 0.00212 0.00168 0.00132 0.00299 3.03075 R8 3.00548 0.00009 0.00021 -0.00014 0.00007 3.00555 R9 3.03380 0.00029 0.00012 0.00052 0.00064 3.03444 R10 2.81715 -0.00015 -0.00016 -0.00007 -0.00023 2.81692 R11 3.03198 -0.00044 -0.00052 -0.00041 -0.00093 3.03106 R12 3.04126 -0.00041 -0.00044 -0.00034 -0.00078 3.04048 R13 3.04407 -0.00001 -0.00014 -0.00002 -0.00016 3.04390 R14 2.80188 -0.00001 0.00002 -0.00001 0.00001 2.80189 R15 2.74700 -0.00015 -0.00006 -0.00006 -0.00012 2.74687 R16 2.73826 0.00010 -0.00003 0.00009 0.00006 2.73832 R17 2.72422 -0.00010 -0.00019 0.00005 -0.00014 2.72408 R18 1.87355 -0.00009 -0.00060 0.00007 -0.00053 1.87302 R19 1.83869 -0.00005 0.00006 -0.00013 -0.00007 1.83862 R20 1.83624 -0.00002 0.00002 -0.00006 -0.00004 1.83620 R21 1.83677 -0.00002 0.00003 -0.00004 -0.00001 1.83676 R22 2.66913 -0.00030 -0.00001 -0.00045 -0.00047 2.66866 R23 1.85468 -0.00024 -0.00019 -0.00040 -0.00059 1.85409 R24 2.62206 -0.00038 0.00036 -0.00075 -0.00039 2.62167 R25 1.86821 -0.00015 -0.00013 -0.00058 -0.00071 1.86751 R26 2.67703 0.00015 -0.00006 0.00039 0.00033 2.67735 R27 2.71560 0.00006 0.00009 -0.00004 0.00005 2.71565 R28 2.33013 -0.00022 -0.00008 -0.00031 -0.00039 2.32974 R29 2.31889 -0.00005 0.00034 -0.00022 0.00012 2.31901 R30 2.76205 -0.00013 0.00025 -0.00042 -0.00017 2.76188 R31 2.55577 0.00033 0.00067 0.00044 0.00111 2.55688 R32 1.90827 -0.00002 0.00002 0.00005 0.00006 1.90834 R33 2.75280 -0.00003 0.00005 -0.00008 -0.00003 2.75277 R34 2.58020 0.00003 -0.00024 0.00021 -0.00003 2.58017 R35 1.90824 0.00009 0.00011 0.00005 0.00016 1.90840 R36 2.55652 -0.00007 -0.00014 -0.00010 -0.00024 2.55628 R37 1.90688 0.00000 -0.00002 -0.00003 -0.00005 1.90684 R38 1.90654 0.00002 -0.00002 -0.00000 -0.00002 1.90653 R39 2.75374 0.00017 0.00012 -0.00019 -0.00006 2.75367 R40 2.61162 0.00016 -0.00004 0.00012 0.00008 2.61170 R41 2.62653 -0.00021 -0.00036 -0.00030 -0.00066 2.62587 R42 2.61184 -0.00013 0.00008 -0.00003 0.00006 2.61190 R43 2.47759 -0.00002 -0.00005 0.00005 0.00000 2.47759 R44 2.54748 -0.00003 0.00000 -0.00004 -0.00004 2.54745 R45 2.52617 -0.00006 -0.00003 0.00003 0.00000 2.52618 R46 2.54273 0.00011 -0.00002 0.00014 0.00011 2.54285 R47 2.53088 0.00001 0.00006 -0.00008 -0.00001 2.53087 R48 2.96201 0.00004 0.00017 -0.00018 -0.00001 2.96199 R49 2.91067 -0.00013 -0.00006 0.00015 0.00009 2.91076 R50 2.90720 -0.00011 0.00004 -0.00044 -0.00040 2.90680 R51 2.90916 0.00005 0.00030 -0.00015 0.00015 2.90931 R52 2.91775 -0.00021 -0.00042 -0.00053 -0.00095 2.91680 R53 2.08109 -0.00002 -0.00019 0.00002 -0.00017 2.08092 R54 2.89835 -0.00001 -0.00007 0.00002 -0.00005 2.89830 R55 2.06424 0.00000 -0.00006 0.00009 0.00003 2.06426 R56 2.06778 -0.00001 0.00001 -0.00004 -0.00002 2.06776 R57 2.07045 -0.00002 -0.00001 -0.00009 -0.00010 2.07035 R58 2.06053 -0.00003 -0.00001 -0.00017 -0.00017 2.06036 R59 2.06890 0.00002 0.00002 0.00007 0.00009 2.06899 R60 2.06581 -0.00001 -0.00004 -0.00003 -0.00007 2.06574 R61 2.90044 -0.00008 0.00129 -0.00059 0.00070 2.90115 R62 2.06191 0.00010 -0.00012 0.00038 0.00025 2.06217 R63 2.06794 -0.00000 -0.00028 -0.00006 -0.00034 2.06760 R64 2.86586 0.00001 0.00011 -0.00017 -0.00006 2.86579 R65 2.06878 0.00000 -0.00010 0.00006 -0.00004 2.06874 R66 2.06815 -0.00002 0.00002 -0.00012 -0.00010 2.06805 R67 2.88732 -0.00008 0.00009 -0.00015 -0.00007 2.88725 R68 2.07568 -0.00005 -0.00050 0.00007 -0.00043 2.07524 R69 2.06903 -0.00005 0.00022 -0.00021 0.00001 2.06904 R70 2.06794 0.00007 -0.00005 0.00023 0.00018 2.06812 R71 2.06694 0.00001 -0.00011 0.00018 0.00007 2.06701 R72 2.07019 0.00003 0.00006 -0.00003 0.00003 2.07022 R73 2.07711 -0.00005 -0.00010 -0.00017 -0.00027 2.07684 R74 2.06539 0.00002 0.00004 -0.00009 -0.00005 2.06534 R75 2.06825 -0.00007 0.00014 0.00000 0.00014 2.06839 R76 2.92045 0.00009 -0.00040 -0.00015 -0.00055 2.91991 R77 2.07943 0.00000 -0.00000 -0.00005 -0.00006 2.07937 R78 2.93246 -0.00009 0.00063 -0.00077 -0.00014 2.93232 R79 2.06969 -0.00003 -0.00009 -0.00000 -0.00010 2.06959 R80 2.91021 -0.00004 -0.00075 0.00013 -0.00062 2.90959 R81 2.08594 0.00006 -0.00012 0.00011 -0.00001 2.08594 R82 2.06705 -0.00000 0.00013 -0.00010 0.00003 2.06708 R83 2.66484 0.00006 0.00004 0.00010 0.00013 2.66497 R84 2.64054 0.00018 -0.00003 0.00031 0.00028 2.64082 R85 2.04354 -0.00020 -0.00003 -0.00035 -0.00038 2.04316 R86 2.05501 0.00002 0.00001 0.00001 0.00003 2.05504 A1 1.68312 0.00002 -0.00005 0.00001 -0.00005 1.68307 A2 1.77286 0.00005 0.00043 -0.00017 0.00026 1.77312 A3 1.79988 0.00074 0.00069 0.00091 0.00160 1.80148 A4 1.95061 -0.00006 -0.00092 0.00176 0.00084 1.95145 A5 1.81643 -0.00030 0.00022 -0.00011 0.00011 1.81654 A6 2.00038 -0.00010 -0.00012 -0.00069 -0.00081 1.99957 A7 2.08739 -0.00022 -0.00010 -0.00146 -0.00156 2.08583 A8 1.75654 0.00040 -0.00021 0.00022 0.00002 1.75656 A9 1.85352 -0.00041 -0.00110 -0.00002 -0.00113 1.85239 A10 1.97550 0.00033 0.00111 0.00000 0.00111 1.97661 A11 1.78831 -0.00035 -0.00012 -0.00096 -0.00107 1.78724 A12 2.05803 0.00004 0.00037 0.00039 0.00077 2.05880 A13 2.00261 -0.00006 -0.00028 0.00027 -0.00002 2.00259 A14 1.77891 0.00001 -0.00003 0.00017 0.00014 1.77905 A15 1.77120 0.00003 -0.00040 0.00046 0.00006 1.77126 A16 2.03074 0.00002 0.00034 0.00005 0.00039 2.03114 A17 1.80631 -0.00003 0.00022 -0.00036 -0.00014 1.80617 A18 2.01728 0.00001 0.00005 0.00005 0.00010 2.01738 A19 2.02247 -0.00004 -0.00022 -0.00032 -0.00054 2.02193 A20 2.19719 0.00086 0.00034 0.00049 0.00083 2.19803 A21 2.12333 0.00036 0.00094 0.00053 0.00147 2.12481 A22 2.08100 0.00013 0.00106 0.00165 0.00271 2.08371 A23 2.05173 0.00026 0.00063 0.00116 0.00178 2.05352 A24 1.93958 -0.00012 -0.00016 0.00004 -0.00012 1.93946 A25 1.94776 -0.00008 0.00036 -0.00090 -0.00054 1.94722 A26 1.92271 0.00008 0.00040 0.00049 0.00088 1.92359 A27 1.93444 0.00003 0.00003 0.00007 0.00010 1.93455 A28 1.84196 -0.00012 0.00020 -0.00114 -0.00094 1.84102 A29 1.83956 -0.00025 0.00007 -0.00198 -0.00191 1.83766 A30 1.88993 0.00003 0.00020 0.00009 0.00030 1.89024 A31 2.13156 0.00001 0.00105 -0.00056 0.00094 2.13250 A32 2.07336 -0.00004 -0.00108 0.00020 -0.00043 2.07293 A33 2.07318 0.00004 -0.00084 0.00046 0.00007 2.07325 A34 2.12950 0.00011 -0.00007 0.00075 0.00069 2.13019 A35 2.07516 -0.00007 0.00026 -0.00079 -0.00051 2.07465 A36 2.07769 -0.00004 -0.00025 0.00003 -0.00020 2.07749 A37 2.06734 0.00001 0.00008 0.00033 0.00041 2.06775 A38 2.08370 0.00001 -0.00001 0.00035 0.00034 2.08404 A39 2.08542 -0.00001 0.00019 0.00015 0.00034 2.08576 A40 2.23893 0.00064 0.00129 0.00123 0.00253 2.24146 A41 2.19183 -0.00053 -0.00120 -0.00122 -0.00240 2.18943 A42 1.84704 -0.00011 -0.00004 -0.00005 -0.00008 1.84696 A43 1.81726 -0.00005 -0.00023 -0.00015 -0.00038 1.81688 A44 2.06447 -0.00001 -0.00006 0.00001 -0.00004 2.06443 A45 1.95802 0.00013 -0.00015 0.00009 -0.00005 1.95797 A46 1.82760 -0.00004 -0.00048 -0.00011 -0.00059 1.82701 A47 1.93568 -0.00007 0.00063 0.00057 0.00120 1.93688 A48 1.93994 0.00016 -0.00015 -0.00032 -0.00047 1.93947 A49 1.91506 0.00005 0.00021 -0.00063 -0.00041 1.91464 A50 1.91128 -0.00010 0.00006 0.00069 0.00075 1.91202 A51 1.93151 -0.00000 -0.00028 -0.00020 -0.00048 1.93103 A52 1.93422 0.00008 0.00058 0.00020 0.00078 1.93500 A53 1.86454 -0.00028 0.00013 -0.00110 -0.00097 1.86357 A54 1.89047 -0.00005 -0.00140 -0.00036 -0.00176 1.88871 A55 1.99027 0.00021 -0.00010 0.00060 0.00050 1.99077 A56 1.88276 -0.00011 -0.00005 -0.00073 -0.00078 1.88198 A57 1.89934 0.00015 0.00077 0.00138 0.00215 1.90149 A58 1.89886 -0.00002 -0.00016 0.00005 -0.00011 1.89874 A59 1.91658 -0.00000 0.00009 -0.00013 -0.00004 1.91654 A60 1.91324 0.00002 -0.00003 0.00005 0.00002 1.91326 A61 1.90273 0.00003 -0.00004 0.00054 0.00050 1.90323 A62 1.92455 -0.00001 0.00000 -0.00021 -0.00021 1.92434 A63 1.90784 -0.00002 0.00014 -0.00030 -0.00016 1.90768 A64 1.90156 -0.00011 0.00023 0.00058 0.00082 1.90237 A65 1.87999 0.00000 0.00028 -0.00096 -0.00067 1.87931 A66 1.90933 0.00006 -0.00062 0.00061 -0.00001 1.90933 A67 1.93953 0.00008 0.00003 0.00019 0.00022 1.93975 A68 1.92517 -0.00001 -0.00011 0.00002 -0.00009 1.92509 A69 1.90753 -0.00002 0.00018 -0.00045 -0.00028 1.90725 A70 1.95715 -0.00000 0.00025 0.00004 0.00030 1.95745 A71 1.88672 0.00005 -0.00020 0.00030 0.00009 1.88681 A72 1.88408 -0.00003 -0.00007 -0.00013 -0.00020 1.88388 A73 1.93021 -0.00003 -0.00005 -0.00032 -0.00037 1.92983 A74 1.91328 0.00002 -0.00007 0.00016 0.00009 1.91337 A75 1.89060 -0.00000 0.00014 -0.00004 0.00009 1.89069 A76 1.97269 -0.00001 0.00068 -0.00124 -0.00055 1.97214 A77 1.89435 -0.00005 -0.00022 -0.00015 -0.00037 1.89399 A78 1.88965 0.00004 0.00011 0.00055 0.00067 1.89032 A79 1.90684 0.00005 -0.00152 0.00175 0.00023 1.90707 A80 1.91261 0.00001 0.00064 -0.00054 0.00011 1.91271 A81 1.88570 -0.00003 0.00029 -0.00036 -0.00007 1.88563 A82 1.88481 0.00012 -0.00024 -0.00086 -0.00110 1.88372 A83 1.90226 0.00001 -0.00005 0.00068 0.00063 1.90290 A84 1.90564 -0.00007 -0.00011 0.00001 -0.00010 1.90554 A85 1.94147 0.00008 0.00056 0.00014 0.00070 1.94217 A86 1.90031 -0.00014 -0.00014 0.00009 -0.00005 1.90026 A87 1.92855 0.00000 -0.00004 -0.00008 -0.00012 1.92842 A88 1.92725 -0.00011 -0.00003 -0.00024 -0.00027 1.92698 A89 1.90882 -0.00004 0.00022 -0.00088 -0.00067 1.90815 A90 1.91542 0.00001 -0.00087 -0.00004 -0.00091 1.91451 A91 1.88028 0.00004 -0.00036 0.00100 0.00065 1.88093 A92 1.95516 0.00004 -0.00029 -0.00036 -0.00063 1.95453 A93 1.87545 0.00005 0.00136 0.00053 0.00191 1.87735 A94 1.93291 0.00006 0.00063 0.00037 0.00099 1.93391 A95 1.92403 -0.00001 -0.00022 -0.00008 -0.00030 1.92374 A96 1.94283 -0.00009 -0.00035 -0.00019 -0.00054 1.94229 A97 1.89033 -0.00004 0.00030 -0.00053 -0.00023 1.89011 A98 1.88719 0.00001 -0.00024 0.00004 -0.00020 1.88700 A99 1.88488 0.00007 -0.00012 0.00037 0.00026 1.88514 A100 1.94779 -0.00001 0.00014 -0.00006 0.00009 1.94788 A101 1.92058 -0.00002 0.00005 0.00015 0.00020 1.92078 A102 1.94388 0.00020 0.00029 0.00020 0.00048 1.94437 A103 1.87260 0.00001 0.00015 0.00026 0.00041 1.87301 A104 1.89657 -0.00008 -0.00010 -0.00021 -0.00031 1.89625 A105 1.87973 -0.00011 -0.00056 -0.00035 -0.00091 1.87882 A106 1.87116 -0.00010 -0.00012 0.00008 -0.00004 1.87112 A107 1.81631 -0.00009 -0.00036 -0.00070 -0.00106 1.81525 A108 1.94256 -0.00001 0.00027 -0.00077 -0.00050 1.94206 A109 2.00929 0.00036 0.00003 0.00056 0.00059 2.00988 A110 1.90966 -0.00007 0.00022 0.00023 0.00045 1.91011 A111 1.91313 -0.00009 -0.00006 0.00049 0.00043 1.91356 A112 1.91711 0.00008 0.00045 -0.00043 0.00002 1.91713 A113 1.86119 -0.00002 -0.00056 -0.00007 -0.00062 1.86057 A114 1.91253 0.00000 0.00041 -0.00018 0.00023 1.91276 A115 1.96516 -0.00001 0.00089 0.00052 0.00141 1.96657 A116 1.90091 -0.00006 -0.00104 -0.00028 -0.00132 1.89960 A117 1.90631 0.00001 -0.00013 0.00043 0.00031 1.90662 A118 2.03758 0.00012 0.00054 0.00074 0.00127 2.03885 A119 1.95984 -0.00017 -0.00027 -0.00018 -0.00044 1.95940 A120 1.97066 0.00007 -0.00022 0.00012 -0.00011 1.97056 A121 1.75860 0.00004 -0.00021 0.00005 -0.00017 1.75843 A122 1.85423 -0.00006 -0.00010 -0.00068 -0.00077 1.85346 A123 1.86373 -0.00001 0.00027 -0.00013 0.00014 1.86387 A124 1.92872 0.00001 0.00011 -0.00059 -0.00048 1.92824 A125 1.90340 -0.00004 -0.00067 0.00005 -0.00062 1.90278 A126 1.90601 0.00000 -0.00016 0.00013 -0.00003 1.90598 A127 1.80876 0.00006 -0.00015 -0.00005 -0.00020 1.80856 A128 1.97636 -0.00000 0.00091 0.00054 0.00145 1.97781 A129 1.93810 -0.00003 -0.00010 -0.00011 -0.00020 1.93790 A130 2.14371 -0.00005 0.00041 -0.00060 -0.00019 2.14353 A131 2.07472 -0.00002 -0.00022 0.00066 0.00043 2.07515 A132 2.06455 0.00007 -0.00017 -0.00003 -0.00020 2.06435 A133 2.13711 0.00013 -0.00038 0.00063 0.00026 2.13737 A134 2.12765 0.00014 0.00164 -0.00055 0.00110 2.12874 A135 2.01835 -0.00027 -0.00127 -0.00007 -0.00133 2.01702 A136 2.07304 -0.00004 0.00005 -0.00001 0.00003 2.07307 A137 2.13108 -0.00000 -0.00007 0.00003 -0.00004 2.13104 A138 2.07897 0.00004 0.00002 -0.00001 0.00001 2.07898 A139 2.25596 0.00023 -0.00009 0.00029 0.00020 2.25616 A140 1.83376 -0.00002 -0.00004 -0.00007 -0.00012 1.83365 A141 2.19345 -0.00021 0.00012 -0.00021 -0.00009 2.19337 A142 2.30988 -0.00003 -0.00000 -0.00005 -0.00005 2.30982 A143 1.94368 -0.00002 0.00005 0.00001 0.00006 1.94374 A144 2.02958 0.00005 -0.00005 0.00005 0.00000 2.02958 A145 1.98285 0.00019 0.00025 0.00028 0.00053 1.98337 A146 2.12190 -0.00016 0.00018 -0.00066 -0.00047 2.12143 A147 2.17842 -0.00004 -0.00046 0.00038 -0.00008 2.17834 A148 2.24184 0.00001 0.00011 0.00005 0.00017 2.24201 A149 2.02066 -0.00001 -0.00010 -0.00004 -0.00015 2.02051 A150 2.02067 0.00001 -0.00001 0.00000 -0.00001 2.02066 D1 3.04728 0.00000 0.00117 -0.00070 0.00047 3.04775 D2 0.96611 -0.00001 0.00127 -0.00131 -0.00005 0.96607 D3 -1.13012 -0.00000 0.00106 -0.00090 0.00016 -1.12996 D4 2.47110 0.00049 0.00263 0.00355 0.00618 2.47728 D5 0.59283 0.00058 0.00206 0.00345 0.00552 0.59835 D6 -1.67139 0.00036 0.00228 0.00351 0.00579 -1.66560 D7 -0.88813 -0.00064 -0.00244 -0.00729 -0.00974 -0.89786 D8 0.97724 0.00008 -0.00151 -0.00640 -0.00791 0.96933 D9 -2.99425 -0.00054 -0.00155 -0.00896 -0.01051 -3.00476 D10 -0.77616 0.00007 -0.00318 0.00525 0.00207 -0.77409 D11 -2.62129 -0.00012 -0.00392 0.00516 0.00124 -2.62006 D12 1.40149 0.00047 -0.00389 0.00738 0.00350 1.40499 D13 -2.24100 -0.00053 0.00129 -0.00825 -0.00696 -2.24796 D14 2.18421 -0.00018 0.00179 -0.00729 -0.00549 2.17872 D15 -0.02829 -0.00002 0.00224 -0.00762 -0.00538 -0.03367 D16 3.01146 0.00028 -0.00251 -0.00103 -0.00354 3.00792 D17 -1.36225 -0.00012 -0.00377 -0.00126 -0.00503 -1.36728 D18 0.85475 -0.00047 -0.00398 -0.00143 -0.00542 0.84934 D19 -1.53485 0.00003 -0.00074 -0.00048 -0.00123 -1.53608 D20 2.91331 -0.00015 -0.00015 -0.00037 -0.00052 2.91279 D21 0.66124 0.00011 -0.00037 -0.00031 -0.00068 0.66056 D22 3.05567 0.00005 0.00183 -0.00450 -0.00268 3.05300 D23 -1.36640 0.00003 0.00194 -0.00471 -0.00277 -1.36917 D24 0.84498 0.00001 0.00157 -0.00473 -0.00316 0.84182 D25 -1.79022 0.00006 0.00075 0.00087 0.00162 -1.78860 D26 2.65925 0.00004 0.00113 0.00042 0.00155 2.66080 D27 0.42920 0.00011 0.00120 0.00109 0.00229 0.43149 D28 2.84713 -0.00004 0.00019 -0.00300 -0.00281 2.84432 D29 -1.59647 -0.00002 0.00010 -0.00278 -0.00268 -1.59915 D30 0.63034 -0.00006 0.00020 -0.00322 -0.00302 0.62732 D31 -2.87671 0.00016 -0.00139 0.01175 0.01036 -2.86635 D32 1.30079 0.00013 -0.00173 0.01175 0.01002 1.31082 D33 -0.77088 0.00012 -0.00176 0.01251 0.01075 -0.76013 D34 -2.99884 -0.00029 -0.00487 0.00682 0.00196 -2.99689 D35 -0.88754 -0.00012 -0.00435 0.00687 0.00252 -0.88502 D36 1.22059 -0.00015 -0.00450 0.00720 0.00269 1.22329 D37 -1.50465 0.00006 -0.00207 0.00465 0.00258 -1.50207 D38 2.80117 0.00001 -0.00157 0.00499 0.00342 2.80459 D39 0.68042 0.00007 -0.00094 0.00502 0.00407 0.68449 D40 -1.91961 -0.00007 0.00740 -0.00238 0.00502 -1.91459 D41 0.25803 0.00005 0.00774 -0.00225 0.00548 0.26351 D42 2.30145 0.00004 0.00799 -0.00140 0.00659 2.30804 D43 1.18143 0.00001 0.00065 0.00091 0.00156 1.18299 D44 -3.08366 0.00001 0.00054 0.00135 0.00189 -3.08177 D45 -0.97527 -0.00007 0.00053 0.00114 0.00167 -0.97360 D46 -2.79531 -0.00027 -0.00002 -0.00098 -0.00100 -2.79631 D47 -0.65903 0.00005 -0.00023 -0.00067 -0.00090 -0.65992 D48 1.40008 -0.00011 -0.00038 -0.00086 -0.00124 1.39884 D49 2.46693 0.00003 -0.00022 0.00078 0.00056 2.46749 D50 0.33261 0.00000 -0.00121 0.00044 -0.00077 0.33184 D51 -1.72864 0.00000 -0.00096 0.00006 -0.00090 -1.72955 D52 -1.35905 0.00012 0.00187 0.00056 0.00243 -1.35662 D53 2.80597 0.00010 0.00351 -0.00075 0.00276 2.80873 D54 0.76312 0.00015 0.00323 -0.00054 0.00268 0.76579 D55 1.89222 -0.00005 -0.00351 -0.00056 -0.00406 1.88815 D56 -0.22595 -0.00007 -0.00187 -0.00187 -0.00373 -0.22968 D57 -2.26880 -0.00003 -0.00215 -0.00167 -0.00382 -2.27262 D58 0.04901 -0.00004 -0.00303 0.00025 -0.00277 0.04625 D59 -3.07058 -0.00011 -0.00405 -0.00126 -0.00530 -3.07589 D60 3.08094 0.00013 0.00235 0.00136 0.00370 3.08464 D61 -0.03866 0.00006 0.00132 -0.00015 0.00116 -0.03749 D62 1.44752 0.00001 -0.00088 0.00199 0.00111 1.44863 D63 -2.70337 -0.00000 -0.00092 0.00182 0.00090 -2.70247 D64 -0.66182 0.00001 -0.00091 0.00186 0.00095 -0.66087 D65 -1.64993 0.00002 -0.00008 0.00199 0.00191 -1.64802 D66 0.48236 0.00001 -0.00012 0.00181 0.00170 0.48406 D67 2.52391 0.00002 -0.00010 0.00185 0.00175 2.52566 D68 0.01859 0.00007 -0.00061 0.00097 0.00037 0.01896 D69 -3.11009 -0.00003 -0.00265 0.00089 -0.00176 -3.11185 D70 3.11599 0.00006 -0.00140 0.00096 -0.00044 3.11555 D71 -0.01269 -0.00004 -0.00344 0.00087 -0.00257 -0.01526 D72 0.16842 -0.00003 -0.00044 -0.00158 -0.00202 0.16640 D73 -2.98834 -0.00003 -0.00061 -0.00136 -0.00197 -2.99030 D74 2.98494 0.00002 0.00053 0.00121 0.00174 2.98668 D75 -0.17182 0.00002 0.00037 0.00143 0.00180 -0.17002 D76 2.65482 0.00002 -0.00309 -0.00534 -0.00843 2.64640 D77 0.64365 -0.00000 -0.00259 -0.00484 -0.00742 0.63623 D78 -1.51961 -0.00009 -0.00271 -0.00609 -0.00879 -1.52840 D79 -0.61422 0.00000 -0.00201 -0.00585 -0.00786 -0.62208 D80 -2.62539 -0.00002 -0.00151 -0.00534 -0.00685 -2.63224 D81 1.49454 -0.00012 -0.00163 -0.00659 -0.00823 1.48631 D82 -0.08608 -0.00008 0.00055 -0.00081 -0.00028 -0.08636 D83 3.05101 -0.00007 0.00062 -0.00098 -0.00038 3.05063 D84 -3.12002 -0.00003 -0.00029 -0.00029 -0.00057 -3.12060 D85 0.01707 -0.00002 -0.00021 -0.00046 -0.00067 0.01639 D86 -3.05662 -0.00002 -0.00073 0.00066 -0.00009 -3.05671 D87 0.09255 -0.00003 0.00079 0.00115 0.00193 0.09448 D88 -0.01892 0.00002 0.00023 0.00035 0.00059 -0.01833 D89 3.13025 0.00001 0.00176 0.00084 0.00260 3.13285 D90 3.12993 0.00003 -0.00025 0.00113 0.00088 3.13081 D91 -0.00004 0.00000 -0.00000 -0.00023 -0.00023 -0.00027 D92 0.01171 -0.00001 -0.00014 -0.00008 -0.00022 0.01149 D93 -3.13774 -0.00000 -0.00171 -0.00059 -0.00231 -3.14005 D94 3.11909 0.00001 0.00010 0.00086 0.00096 3.12006 D95 -0.00780 0.00001 0.00026 0.00065 0.00091 -0.00689 D96 0.00245 -0.00005 0.00052 -0.00228 -0.00176 0.00069 D97 3.13945 0.00006 -0.00046 0.00198 0.00152 3.14097 D98 3.13692 -0.00001 0.00033 -0.00064 -0.00031 3.13661 D99 0.00068 -0.00002 0.00024 -0.00043 -0.00019 0.00049 D100 0.00124 0.00005 -0.00075 0.00210 0.00135 0.00259 D101 -3.13575 -0.00006 0.00022 -0.00216 -0.00194 -3.13769 D102 -0.90259 0.00003 0.00467 0.00556 0.01023 -0.89236 D103 -3.00714 0.00019 0.00415 0.00642 0.01056 -2.99658 D104 1.16421 -0.00005 0.00327 0.00480 0.00807 1.17228 D105 1.16186 0.00003 0.00497 0.00504 0.01001 1.17187 D106 -0.94269 0.00019 0.00444 0.00590 0.01034 -0.93235 D107 -3.05452 -0.00005 0.00357 0.00428 0.00785 -3.04668 D108 -2.96471 0.00009 0.00496 0.00497 0.00993 -2.95479 D109 1.21392 0.00025 0.00443 0.00583 0.01026 1.22418 D110 -0.89791 0.00001 0.00356 0.00421 0.00776 -0.89015 D111 -3.06183 -0.00006 0.00008 0.00659 0.00667 -3.05516 D112 -0.99312 -0.00008 0.00059 0.00590 0.00648 -0.98664 D113 1.12528 -0.00006 0.00076 0.00546 0.00622 1.13151 D114 1.14295 0.00002 -0.00050 0.00629 0.00579 1.14874 D115 -3.07153 -0.00000 0.00001 0.00560 0.00561 -3.06592 D116 -0.95312 0.00002 0.00018 0.00517 0.00534 -0.94778 D117 -0.98032 0.00006 -0.00033 0.00650 0.00617 -0.97415 D118 1.08839 0.00004 0.00018 0.00581 0.00598 1.09437 D119 -3.07639 0.00006 0.00035 0.00537 0.00572 -3.07067 D120 -0.90118 0.00006 0.00106 -0.00034 0.00072 -0.90046 D121 -2.99291 0.00007 0.00043 0.00014 0.00056 -2.99235 D122 1.19896 0.00005 0.00095 -0.00016 0.00079 1.19975 D123 1.10945 0.00000 0.00097 -0.00051 0.00046 1.10991 D124 -0.98227 0.00002 0.00033 -0.00004 0.00030 -0.98198 D125 -3.07359 -0.00000 0.00085 -0.00033 0.00052 -3.07307 D126 -3.06263 -0.00010 0.00100 -0.00019 0.00081 -3.06182 D127 1.12883 -0.00008 0.00037 0.00028 0.00065 1.12948 D128 -0.96248 -0.00011 0.00088 -0.00001 0.00087 -0.96161 D129 0.90725 -0.00002 0.00326 -0.00468 -0.00142 0.90583 D130 2.98411 -0.00003 0.00357 -0.00429 -0.00072 2.98338 D131 -1.21581 -0.00005 0.00308 -0.00451 -0.00142 -1.21723 D132 -1.10360 -0.00001 0.00389 -0.00477 -0.00088 -1.10448 D133 0.97326 -0.00001 0.00420 -0.00439 -0.00018 0.97308 D134 3.05653 -0.00003 0.00372 -0.00460 -0.00088 3.05565 D135 3.06624 0.00001 0.00377 -0.00432 -0.00055 3.06570 D136 -1.14008 -0.00000 0.00408 -0.00393 0.00015 -1.13993 D137 0.94319 -0.00002 0.00360 -0.00414 -0.00055 0.94264 D138 -0.33884 -0.00012 -0.00556 -0.00095 -0.00651 -0.34536 D139 2.78164 -0.00006 -0.00457 0.00048 -0.00408 2.77756 D140 1.80420 -0.00009 -0.00479 -0.00111 -0.00590 1.79830 D141 -1.35850 -0.00002 -0.00380 0.00033 -0.00347 -1.36197 D142 -2.37639 0.00001 -0.00438 -0.00065 -0.00503 -2.38142 D143 0.74409 0.00008 -0.00339 0.00078 -0.00260 0.74149 D144 3.08707 0.00003 0.00023 0.00082 0.00105 3.08812 D145 0.97974 -0.00001 0.00035 0.00064 0.00099 0.98073 D146 -1.10372 0.00000 0.00026 0.00079 0.00105 -1.10268 D147 -1.10631 0.00003 0.00021 0.00101 0.00123 -1.10508 D148 3.06955 -0.00000 0.00034 0.00083 0.00117 3.07071 D149 0.98608 0.00001 0.00024 0.00098 0.00122 0.98730 D150 0.98827 0.00002 0.00036 0.00086 0.00122 0.98949 D151 -1.11905 -0.00002 0.00048 0.00067 0.00116 -1.11790 D152 3.08066 -0.00001 0.00039 0.00083 0.00121 3.08188 D153 -2.98631 0.00003 -0.00325 -0.00146 -0.00472 -2.99103 D154 -0.92012 -0.00001 -0.00357 -0.00091 -0.00449 -0.92461 D155 1.13317 0.00003 -0.00230 -0.00081 -0.00310 1.13006 D156 -0.87522 -0.00002 -0.00416 -0.00123 -0.00539 -0.88061 D157 1.19097 -0.00006 -0.00448 -0.00068 -0.00516 1.18581 D158 -3.03892 -0.00001 -0.00320 -0.00058 -0.00377 -3.04270 D159 1.18769 -0.00002 -0.00433 -0.00095 -0.00528 1.18241 D160 -3.02931 -0.00006 -0.00465 -0.00040 -0.00505 -3.03435 D161 -0.97602 -0.00002 -0.00337 -0.00030 -0.00366 -0.97968 D162 1.04901 0.00010 0.00187 0.00261 0.00448 1.05349 D163 3.12033 0.00013 0.00204 0.00257 0.00461 3.12495 D164 -1.04568 0.00009 0.00174 0.00327 0.00500 -1.04068 D165 -1.03768 -0.00003 0.00174 0.00224 0.00398 -1.03369 D166 1.03364 -0.00001 0.00191 0.00220 0.00411 1.03776 D167 -3.13237 -0.00004 0.00161 0.00290 0.00451 -3.12787 D168 3.11617 0.00001 0.00153 0.00219 0.00372 3.11988 D169 -1.09570 0.00003 0.00170 0.00215 0.00385 -1.09185 D170 1.02147 -0.00000 0.00140 0.00284 0.00424 1.02571 D171 0.64930 -0.00003 0.00345 0.00304 0.00648 0.65579 D172 -2.50513 0.00007 0.00546 0.00313 0.00860 -2.49653 D173 -1.43425 0.00006 0.00343 0.00363 0.00705 -1.42720 D174 1.69451 0.00016 0.00545 0.00373 0.00916 1.70367 D175 2.78993 -0.00006 0.00210 0.00256 0.00467 2.79461 D176 -0.36450 0.00004 0.00412 0.00266 0.00678 -0.35771 D177 2.83185 -0.00018 0.00136 0.00086 0.00222 2.83407 D178 0.70467 -0.00006 0.00156 0.00064 0.00221 0.70688 D179 -1.23600 -0.00005 0.00138 0.00098 0.00236 -1.23364 D180 -1.40886 -0.00018 0.00101 0.00078 0.00179 -1.40707 D181 2.74715 -0.00006 0.00120 0.00057 0.00177 2.74893 D182 0.80648 -0.00005 0.00102 0.00091 0.00193 0.80841 D183 0.75257 -0.00007 0.00128 0.00190 0.00317 0.75574 D184 -1.37460 0.00005 0.00148 0.00168 0.00316 -1.37144 D185 2.96791 0.00006 0.00130 0.00202 0.00332 2.97122 D186 -1.90922 -0.00000 0.00295 0.00034 0.00329 -1.90593 D187 0.12770 -0.00001 0.00214 0.00010 0.00224 0.12994 D188 2.22936 -0.00001 0.00242 0.00023 0.00264 2.23200 D189 2.27020 -0.00008 0.00223 0.00061 0.00284 2.27305 D190 -1.97606 -0.00009 0.00143 0.00037 0.00179 -1.97427 D191 0.12560 -0.00009 0.00170 0.00049 0.00219 0.12779 D192 0.15612 -0.00001 0.00305 0.00032 0.00337 0.15949 D193 2.19303 -0.00001 0.00225 0.00008 0.00232 2.19536 D194 -1.98849 -0.00001 0.00252 0.00020 0.00272 -1.98577 D195 -0.61407 -0.00006 -0.00285 -0.00215 -0.00500 -0.61907 D196 -2.66870 -0.00008 -0.00259 -0.00147 -0.00406 -2.67276 D197 1.48707 -0.00010 -0.00354 -0.00203 -0.00557 1.48151 D198 1.56685 0.00002 -0.00248 -0.00133 -0.00382 1.56304 D199 -0.48778 0.00000 -0.00222 -0.00065 -0.00288 -0.49065 D200 -2.61519 -0.00002 -0.00317 -0.00121 -0.00438 -2.61957 D201 -2.78300 -0.00003 -0.00259 -0.00210 -0.00468 -2.78768 D202 1.44556 -0.00005 -0.00232 -0.00142 -0.00374 1.44182 D203 -0.68186 -0.00006 -0.00327 -0.00197 -0.00524 -0.68710 D204 0.03654 -0.00002 -0.00024 -0.00092 -0.00116 0.03538 D205 -3.11713 0.00001 -0.00050 0.00049 -0.00000 -3.11714 D206 -3.12027 -0.00002 -0.00041 -0.00070 -0.00111 -3.12137 D207 0.00925 0.00001 -0.00066 0.00072 0.00005 0.00930 D208 -0.01112 0.00001 0.00014 0.00044 0.00058 -0.01053 D209 3.14006 -0.00002 0.00035 -0.00068 -0.00033 3.13973 D210 3.12618 0.00002 0.00021 0.00028 0.00049 3.12667 D211 -0.00582 -0.00001 0.00041 -0.00084 -0.00043 -0.00625 Item Value Threshold Converged? Maximum Force 0.002120 0.002500 YES RMS Force 0.000179 0.001667 YES Maximum Displacement 0.122674 0.010000 NO RMS Displacement 0.025825 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H36N7O16P3S)] Deg. of freedom 246 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 12.977960 1.039311 0.963709 2 15 0 -0.559478 -4.343883 -1.761587 3 15 0 -3.234624 -3.543698 -0.889795 4 15 0 -6.791468 0.285442 2.943306 5 8 0 -1.729234 -4.015730 -0.601402 6 8 0 0.747720 -3.761414 -1.070726 7 8 0 -3.327600 -2.266137 0.052958 8 8 0 -5.759549 1.217727 2.144123 9 8 0 -0.888190 -3.293601 -2.918758 10 8 0 -4.184520 -4.597326 -0.137453 11 8 0 -6.803899 0.973580 4.397625 12 8 0 -8.197265 0.739095 2.301049 13 8 0 1.360923 0.271427 -0.348415 14 8 0 -5.452091 3.230723 0.430648 15 8 0 -3.080623 0.519927 0.309881 16 8 0 -0.494687 -5.776458 -2.081480 17 8 0 -3.527523 -3.364672 -2.340382 18 8 0 -6.512912 -1.170752 2.926267 19 8 0 3.846722 1.007643 -0.239400 20 8 0 8.427155 0.526085 2.456508 21 7 0 4.378572 -0.312478 1.530638 22 7 0 8.944483 0.904678 0.275251 23 7 0 -0.192064 5.518054 -3.303702 24 7 0 -2.418850 2.576602 -0.517355 25 7 0 -0.470505 2.999547 -1.583125 26 7 0 -2.365083 6.016236 -2.645915 27 7 0 -3.670414 4.581940 -1.215342 28 6 0 2.262840 -2.011703 -0.305167 29 6 0 2.189314 -0.606270 0.384875 30 6 0 11.308680 0.289535 0.712763 31 6 0 0.793116 -2.410211 -0.536783 32 6 0 10.280654 1.415948 0.549551 33 6 0 5.656459 0.343141 1.801225 34 6 0 -4.495925 -1.412059 -0.020045 35 6 0 6.759693 -0.062721 0.813777 36 6 0 2.995429 -1.924758 -1.654925 37 6 0 2.938496 -3.046101 0.613362 38 6 0 -3.329569 1.911404 0.405401 39 6 0 -4.226700 -0.179757 0.821835 40 6 0 -4.829545 2.047499 0.060390 41 6 0 -5.406641 0.827797 0.801963 42 6 0 3.556915 0.093351 0.535192 43 6 0 8.111434 0.482918 1.271433 44 6 0 -1.299968 5.191230 -2.599719 45 6 0 -2.593198 3.776264 -1.181042 46 6 0 -1.380677 4.008551 -1.835822 47 6 0 -1.117191 2.176397 -0.793715 48 6 0 -3.463520 5.671135 -1.966680 49 1 0 13.630425 -0.118843 1.196842 50 1 0 -1.862093 -3.253283 -3.098441 51 1 0 -4.389525 -5.361715 -0.703425 52 1 0 -6.263759 0.456657 5.018267 53 1 0 -8.890421 0.083932 2.488198 54 1 0 1.966793 0.933759 -0.744493 55 1 0 -5.047140 3.928095 -0.140586 56 1 0 4.059337 -1.033919 2.161037 57 1 0 8.640576 0.824636 -0.684486 58 1 0 -0.141096 6.434776 -3.722291 59 1 0 0.653807 4.984124 -3.172241 60 1 0 1.746348 -0.743776 1.383605 61 1 0 11.039989 -0.315135 1.581918 62 1 0 11.320893 -0.344371 -0.179040 63 1 0 0.229474 -2.404634 0.402671 64 1 0 0.322424 -1.725798 -1.243021 65 1 0 10.565828 2.080968 -0.272124 66 1 0 10.233297 2.005880 1.468628 67 1 0 5.969037 0.088012 2.815146 68 1 0 5.503739 1.425615 1.756040 69 1 0 -4.678961 -1.146305 -1.066134 70 1 0 -5.356834 -1.944148 0.396312 71 1 0 6.833840 -1.157916 0.781643 72 1 0 6.498591 0.280442 -0.192623 73 1 0 2.475158 -3.066273 1.609730 74 1 0 2.567791 -1.134017 -2.279078 75 1 0 2.908502 -2.872514 -2.194029 76 1 0 4.060780 -1.710510 -1.516103 77 1 0 2.837989 -4.047632 0.187537 78 1 0 4.007314 -2.840207 0.728532 79 1 0 -3.150056 2.279888 1.426566 80 1 0 -4.035700 -0.491551 1.854175 81 1 0 -4.917612 1.835299 -1.019265 82 1 0 -6.295600 0.443599 0.293382 83 1 0 -0.708450 1.261388 -0.387917 84 1 0 -4.297465 6.366048 -2.031852 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0588858 0.0204355 0.0175314 808 basis functions, 1584 primitive gaussians, 808 cartesian basis functions 200 alpha electrons 200 beta electrons nuclear repulsion energy 7427.9961496381 Hartrees. NAtoms= 84 NActive= 84 NUniq= 84 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) (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) (A) (A) (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= 9.98D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -3831.28779348 A.U. after 11 cycles Convg = 0.2121D-08 -V/T = 2.0071 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000818809 RMS 0.000128636 Step number 43 out of a maximum of 457 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.69D+00 RLast= 6.37D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00207 0.00233 0.00240 0.00249 0.00260 Eigenvalues --- 0.00295 0.00345 0.00378 0.00438 0.00495 Eigenvalues --- 0.00641 0.00743 0.00843 0.01188 0.01393 Eigenvalues --- 0.01615 0.01729 0.01863 0.01919 0.02094 Eigenvalues --- 0.02118 0.02173 0.02201 0.02224 0.02313 Eigenvalues --- 0.02334 0.02362 0.02411 0.02449 0.02478 Eigenvalues --- 0.02607 0.02693 0.02801 0.02892 0.02982 Eigenvalues --- 0.03110 0.03195 0.03273 0.03381 0.03484 Eigenvalues --- 0.04022 0.04354 0.04433 0.04476 0.04495 Eigenvalues --- 0.04528 0.04780 0.04902 0.05039 0.05072 Eigenvalues --- 0.05129 0.05168 0.05297 0.05360 0.05371 Eigenvalues --- 0.05408 0.05446 0.05472 0.05497 0.05505 Eigenvalues --- 0.05514 0.05549 0.05562 0.05601 0.05611 Eigenvalues --- 0.05660 0.05694 0.05755 0.05775 0.05812 Eigenvalues --- 0.05864 0.06007 0.06461 0.06651 0.06729 Eigenvalues --- 0.06991 0.07304 0.07749 0.08992 0.09196 Eigenvalues --- 0.09301 0.09771 0.09849 0.10542 0.10895 Eigenvalues --- 0.11259 0.11672 0.11917 0.12861 0.12947 Eigenvalues --- 0.13236 0.13534 0.13572 0.13699 0.14032 Eigenvalues --- 0.14159 0.14223 0.14293 0.14540 0.15290 Eigenvalues --- 0.15549 0.15744 0.15834 0.15929 0.15962 Eigenvalues --- 0.15983 0.15992 0.15998 0.16000 0.16003 Eigenvalues --- 0.16005 0.16017 0.16031 0.16052 0.16108 Eigenvalues --- 0.16157 0.16166 0.16256 0.16435 0.16531 Eigenvalues --- 0.16757 0.17099 0.17722 0.17872 0.18403 Eigenvalues --- 0.18906 0.19317 0.20343 0.20692 0.21016 Eigenvalues --- 0.21552 0.21635 0.21695 0.21840 0.21877 Eigenvalues --- 0.22031 0.22078 0.22131 0.22251 0.22299 Eigenvalues --- 0.22890 0.22960 0.23175 0.23962 0.24093 Eigenvalues --- 0.24494 0.24769 0.24892 0.24992 0.25005 Eigenvalues --- 0.25173 0.25317 0.25540 0.25600 0.25894 Eigenvalues --- 0.26029 0.26335 0.26455 0.26586 0.26901 Eigenvalues --- 0.27339 0.27658 0.27803 0.28028 0.28749 Eigenvalues --- 0.29947 0.33561 0.33867 0.33954 0.33992 Eigenvalues --- 0.34125 0.34140 0.34211 0.34223 0.34292 Eigenvalues --- 0.34299 0.34330 0.34436 0.34466 0.34479 Eigenvalues --- 0.34484 0.34543 0.34556 0.34613 0.34676 Eigenvalues --- 0.34683 0.34741 0.34898 0.35182 0.36097 Eigenvalues --- 0.36625 0.37051 0.38763 0.38840 0.39331 Eigenvalues --- 0.40386 0.41008 0.41272 0.42824 0.43252 Eigenvalues --- 0.44134 0.44333 0.45552 0.47668 0.48278 Eigenvalues --- 0.49137 0.50056 0.50450 0.50947 0.51546 Eigenvalues --- 0.51642 0.52442 0.52930 0.53409 0.55309 Eigenvalues --- 0.55541 0.56336 0.58077 0.59775 0.61100 Eigenvalues --- 0.61312 0.61868 0.63996 0.64646 0.65519 Eigenvalues --- 0.69931 0.70274 0.75440 0.76667 0.77045 Eigenvalues --- 0.78223 0.79113 0.87106 0.91135 0.93485 Eigenvalues --- 0.93950 0.94736 0.97354 0.98332 0.98897 Eigenvalues --- 0.99213 1.00284 1.00744 1.01288 1.02621 Eigenvalues --- 2.228701000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.161 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.35382 -0.12524 -0.14725 -0.16594 0.03677 DIIS coeff's: -0.01021 0.03622 -0.02956 0.03885 0.00323 DIIS coeff's: -0.03703 0.04635 Cosine: 0.525 > 0.500 Length: 1.674 GDIIS step was calculated using 12 of the last 42 vectors. Iteration 1 RMS(Cart)= 0.03374530 RMS(Int)= 0.00009963 Iteration 2 RMS(Cart)= 0.00028235 RMS(Int)= 0.00001987 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00001987 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.49044 0.00002 0.00002 0.00014 0.00016 3.49060 R2 2.55035 0.00000 -0.00001 -0.00002 -0.00003 2.55032 R3 3.17454 -0.00052 -0.00104 -0.00024 -0.00128 3.17326 R4 3.00302 -0.00069 -0.00080 -0.00074 -0.00154 3.00147 R5 3.01776 0.00043 0.00081 0.00026 0.00107 3.01883 R6 2.77655 0.00006 0.00010 0.00011 0.00021 2.77676 R7 3.03075 0.00072 0.00265 0.00113 0.00378 3.03452 R8 3.00555 -0.00019 0.00028 -0.00024 0.00003 3.00558 R9 3.03444 0.00015 0.00060 0.00038 0.00098 3.03542 R10 2.81692 -0.00020 -0.00057 -0.00011 -0.00068 2.81624 R11 3.03106 -0.00016 -0.00073 -0.00031 -0.00104 3.03002 R12 3.04048 -0.00016 -0.00058 -0.00024 -0.00082 3.03966 R13 3.04390 0.00005 -0.00003 -0.00001 -0.00004 3.04386 R14 2.80189 -0.00002 -0.00004 0.00007 0.00003 2.80192 R15 2.74687 -0.00004 0.00011 -0.00020 -0.00009 2.74679 R16 2.73832 -0.00023 -0.00003 -0.00017 -0.00020 2.73812 R17 2.72408 -0.00007 0.00009 -0.00023 -0.00014 2.72394 R18 1.87302 -0.00007 -0.00111 0.00018 -0.00093 1.87209 R19 1.83862 0.00000 -0.00006 0.00004 -0.00003 1.83859 R20 1.83620 -0.00003 -0.00005 -0.00001 -0.00005 1.83615 R21 1.83676 -0.00003 -0.00002 -0.00001 -0.00003 1.83673 R22 2.66866 0.00027 0.00002 0.00032 0.00034 2.66900 R23 1.85409 0.00003 -0.00024 -0.00011 -0.00035 1.85374 R24 2.62167 -0.00002 0.00017 -0.00014 0.00003 2.62170 R25 1.86751 0.00011 -0.00057 0.00031 -0.00026 1.86725 R26 2.67735 -0.00004 0.00016 0.00023 0.00039 2.67775 R27 2.71565 0.00000 0.00008 0.00018 0.00026 2.71591 R28 2.32974 -0.00000 -0.00027 -0.00005 -0.00032 2.32942 R29 2.31901 -0.00024 0.00013 -0.00028 -0.00015 2.31886 R30 2.76188 -0.00013 -0.00021 -0.00021 -0.00042 2.76146 R31 2.55688 -0.00017 0.00082 0.00005 0.00087 2.55775 R32 1.90834 -0.00003 0.00003 0.00001 0.00004 1.90838 R33 2.75277 -0.00005 -0.00010 -0.00006 -0.00015 2.75262 R34 2.58017 0.00010 0.00001 0.00023 0.00024 2.58041 R35 1.90840 0.00002 0.00013 0.00007 0.00020 1.90860 R36 2.55628 -0.00001 -0.00024 -0.00006 -0.00030 2.55597 R37 1.90684 0.00001 -0.00008 0.00004 -0.00004 1.90680 R38 1.90653 0.00001 -0.00007 0.00005 -0.00002 1.90651 R39 2.75367 -0.00009 -0.00015 -0.00028 -0.00044 2.75324 R40 2.61170 -0.00012 0.00019 -0.00030 -0.00012 2.61158 R41 2.62587 0.00013 -0.00048 -0.00001 -0.00049 2.62538 R42 2.61190 -0.00002 0.00012 -0.00008 0.00004 2.61194 R43 2.47759 0.00002 -0.00002 0.00008 0.00006 2.47765 R44 2.54745 0.00002 -0.00001 0.00001 -0.00000 2.54744 R45 2.52618 0.00000 0.00002 -0.00002 -0.00000 2.52617 R46 2.54285 0.00001 0.00004 0.00001 0.00005 2.54290 R47 2.53087 -0.00002 -0.00000 -0.00006 -0.00006 2.53080 R48 2.96199 0.00011 0.00016 0.00023 0.00039 2.96238 R49 2.91076 -0.00022 -0.00002 -0.00016 -0.00018 2.91058 R50 2.90680 0.00001 -0.00007 -0.00013 -0.00020 2.90660 R51 2.90931 -0.00002 0.00009 -0.00006 0.00003 2.90935 R52 2.91680 -0.00009 -0.00054 -0.00043 -0.00097 2.91583 R53 2.08092 0.00000 -0.00011 -0.00001 -0.00012 2.08080 R54 2.89830 0.00000 0.00001 -0.00001 -0.00000 2.89830 R55 2.06426 -0.00001 0.00004 -0.00007 -0.00004 2.06423 R56 2.06776 0.00001 0.00000 0.00003 0.00003 2.06779 R57 2.07035 0.00003 -0.00007 0.00009 0.00002 2.07037 R58 2.06036 -0.00004 -0.00013 -0.00013 -0.00025 2.06011 R59 2.06899 -0.00001 0.00006 -0.00002 0.00004 2.06903 R60 2.06574 0.00002 -0.00004 0.00007 0.00002 2.06576 R61 2.90115 -0.00017 0.00129 -0.00068 0.00061 2.90175 R62 2.06217 0.00002 0.00018 0.00007 0.00026 2.06242 R63 2.06760 0.00010 -0.00041 0.00030 -0.00011 2.06749 R64 2.86579 -0.00003 0.00007 -0.00024 -0.00017 2.86562 R65 2.06874 0.00000 -0.00009 0.00003 -0.00006 2.06868 R66 2.06805 0.00002 -0.00002 0.00001 -0.00002 2.06803 R67 2.88725 -0.00006 -0.00004 -0.00009 -0.00012 2.88712 R68 2.07524 0.00005 -0.00059 0.00016 -0.00043 2.07481 R69 2.06904 -0.00009 0.00015 -0.00031 -0.00016 2.06888 R70 2.06812 0.00004 0.00003 0.00020 0.00023 2.06834 R71 2.06701 0.00001 0.00005 0.00002 0.00007 2.06708 R72 2.07022 0.00001 0.00004 -0.00004 0.00000 2.07022 R73 2.07684 0.00000 -0.00021 -0.00004 -0.00026 2.07658 R74 2.06534 0.00004 -0.00001 0.00005 0.00004 2.06538 R75 2.06839 -0.00004 0.00014 -0.00006 0.00008 2.06847 R76 2.91991 0.00020 -0.00053 0.00050 -0.00004 2.91987 R77 2.07937 -0.00000 -0.00003 -0.00005 -0.00008 2.07929 R78 2.93232 -0.00008 0.00016 -0.00020 -0.00003 2.93229 R79 2.06959 -0.00001 -0.00009 -0.00002 -0.00011 2.06948 R80 2.90959 0.00020 -0.00064 0.00015 -0.00049 2.90910 R81 2.08594 0.00006 -0.00016 0.00028 0.00012 2.08606 R82 2.06708 -0.00001 0.00005 -0.00002 0.00002 2.06710 R83 2.66497 0.00003 0.00007 0.00013 0.00020 2.66517 R84 2.64082 0.00001 0.00009 0.00006 0.00015 2.64097 R85 2.04316 -0.00001 -0.00012 -0.00018 -0.00030 2.04286 R86 2.05504 0.00002 -0.00000 0.00004 0.00004 2.05508 A1 1.68307 0.00002 -0.00006 0.00009 0.00003 1.68311 A2 1.77312 -0.00032 0.00020 -0.00219 -0.00199 1.77113 A3 1.80148 -0.00004 0.00036 -0.00021 0.00015 1.80162 A4 1.95145 0.00028 0.00080 0.00191 0.00271 1.95417 A5 1.81654 -0.00022 0.00034 0.00107 0.00142 1.81796 A6 1.99957 0.00033 0.00003 -0.00014 -0.00009 1.99948 A7 2.08583 -0.00012 -0.00151 -0.00075 -0.00225 2.08358 A8 1.75656 -0.00052 -0.00014 -0.00047 -0.00060 1.75596 A9 1.85239 0.00030 -0.00162 0.00028 -0.00134 1.85105 A10 1.97661 -0.00018 0.00102 -0.00132 -0.00030 1.97631 A11 1.78724 0.00012 -0.00049 0.00101 0.00052 1.78777 A12 2.05880 0.00015 0.00054 -0.00041 0.00014 2.05894 A13 2.00259 0.00011 0.00033 0.00097 0.00128 2.00388 A14 1.77905 -0.00001 0.00003 -0.00004 -0.00001 1.77904 A15 1.77126 0.00005 -0.00015 0.00038 0.00023 1.77149 A16 2.03114 -0.00005 0.00062 -0.00042 0.00020 2.03134 A17 1.80617 -0.00005 0.00000 -0.00044 -0.00043 1.80574 A18 2.01738 0.00004 0.00007 0.00032 0.00039 2.01777 A19 2.02193 0.00001 -0.00059 0.00017 -0.00042 2.02151 A20 2.19803 -0.00061 -0.00101 0.00003 -0.00097 2.19705 A21 2.12481 -0.00082 0.00125 -0.00006 0.00119 2.12599 A22 2.08371 0.00058 0.00130 0.00055 0.00185 2.08556 A23 2.05352 -0.00002 0.00132 0.00019 0.00151 2.05502 A24 1.93946 -0.00014 -0.00028 -0.00001 -0.00030 1.93917 A25 1.94722 -0.00004 -0.00049 -0.00021 -0.00070 1.94652 A26 1.92359 0.00001 0.00075 0.00016 0.00091 1.92450 A27 1.93455 -0.00001 -0.00005 -0.00006 -0.00011 1.93444 A28 1.84102 0.00020 0.00031 0.00070 0.00101 1.84203 A29 1.83766 0.00020 -0.00079 0.00091 0.00012 1.83778 A30 1.89024 0.00002 0.00002 -0.00076 -0.00074 1.88950 A31 2.13250 -0.00010 0.00057 -0.00007 0.00073 2.13323 A32 2.07293 0.00006 -0.00038 0.00004 -0.00011 2.07282 A33 2.07325 0.00005 -0.00029 0.00034 0.00029 2.07353 A34 2.13019 -0.00003 0.00043 -0.00018 0.00027 2.13047 A35 2.07465 0.00001 -0.00025 -0.00011 -0.00034 2.07431 A36 2.07749 0.00002 -0.00030 0.00022 -0.00005 2.07744 A37 2.06775 0.00000 0.00037 0.00030 0.00071 2.06846 A38 2.08404 0.00003 0.00027 0.00048 0.00079 2.08483 A39 2.08576 -0.00001 0.00041 0.00019 0.00064 2.08640 A40 2.24146 -0.00021 0.00216 -0.00064 0.00152 2.24298 A41 2.18943 0.00020 -0.00222 0.00067 -0.00156 2.18787 A42 1.84696 0.00000 0.00005 -0.00012 -0.00007 1.84688 A43 1.81688 0.00002 -0.00021 -0.00009 -0.00030 1.81658 A44 2.06443 0.00003 -0.00009 0.00014 0.00005 2.06448 A45 1.95797 0.00001 -0.00008 0.00007 -0.00001 1.95796 A46 1.82701 -0.00001 -0.00033 0.00059 0.00026 1.82727 A47 1.93688 -0.00008 0.00105 0.00002 0.00107 1.93795 A48 1.93947 0.00011 -0.00045 0.00027 -0.00018 1.93930 A49 1.91464 0.00003 0.00004 -0.00061 -0.00056 1.91408 A50 1.91202 -0.00011 0.00016 -0.00093 -0.00077 1.91125 A51 1.93103 0.00005 -0.00046 0.00061 0.00015 1.93117 A52 1.93500 0.00006 0.00087 0.00023 0.00109 1.93609 A53 1.86357 0.00003 -0.00013 -0.00017 -0.00031 1.86326 A54 1.88871 -0.00002 -0.00095 -0.00004 -0.00099 1.88772 A55 1.99077 -0.00013 0.00002 -0.00048 -0.00046 1.99030 A56 1.88198 0.00000 -0.00088 0.00010 -0.00079 1.88119 A57 1.90149 0.00006 0.00104 0.00040 0.00144 1.90293 A58 1.89874 -0.00000 -0.00009 0.00002 -0.00007 1.89867 A59 1.91654 0.00002 -0.00008 0.00015 0.00006 1.91660 A60 1.91326 -0.00000 -0.00010 0.00016 0.00006 1.91332 A61 1.90323 -0.00003 0.00045 -0.00048 -0.00004 1.90319 A62 1.92434 0.00003 -0.00014 0.00029 0.00015 1.92450 A63 1.90768 -0.00000 -0.00004 -0.00013 -0.00017 1.90751 A64 1.90237 0.00017 0.00011 -0.00019 -0.00008 1.90229 A65 1.87931 -0.00007 -0.00001 -0.00076 -0.00077 1.87854 A66 1.90933 -0.00002 -0.00022 0.00095 0.00073 1.91005 A67 1.93975 0.00005 0.00014 0.00021 0.00034 1.94009 A68 1.92509 -0.00013 -0.00002 0.00006 0.00005 1.92513 A69 1.90725 0.00001 -0.00000 -0.00027 -0.00027 1.90698 A70 1.95745 -0.00007 0.00032 -0.00033 -0.00001 1.95744 A71 1.88681 0.00005 -0.00025 0.00088 0.00063 1.88744 A72 1.88388 0.00000 0.00000 -0.00043 -0.00042 1.88345 A73 1.92983 0.00002 -0.00029 0.00023 -0.00005 1.92978 A74 1.91337 0.00001 0.00011 -0.00022 -0.00011 1.91326 A75 1.89069 -0.00002 0.00010 -0.00013 -0.00003 1.89066 A76 1.97214 0.00010 -0.00017 0.00041 0.00024 1.97238 A77 1.89399 -0.00005 -0.00011 -0.00037 -0.00048 1.89351 A78 1.89032 -0.00004 0.00023 -0.00011 0.00012 1.89044 A79 1.90707 -0.00001 0.00005 0.00003 0.00009 1.90715 A80 1.91271 0.00001 -0.00033 0.00064 0.00032 1.91303 A81 1.88563 -0.00002 0.00035 -0.00067 -0.00032 1.88531 A82 1.88372 -0.00053 -0.00042 -0.00069 -0.00111 1.88261 A83 1.90290 0.00005 0.00023 0.00019 0.00042 1.90332 A84 1.90554 0.00026 0.00004 -0.00034 -0.00030 1.90524 A85 1.94217 0.00019 0.00037 0.00042 0.00079 1.94297 A86 1.90026 0.00008 -0.00002 0.00015 0.00013 1.90040 A87 1.92842 -0.00005 -0.00020 0.00022 0.00002 1.92844 A88 1.92698 -0.00019 -0.00073 -0.00016 -0.00088 1.92610 A89 1.90815 0.00002 -0.00005 -0.00039 -0.00043 1.90772 A90 1.91451 0.00007 -0.00131 0.00076 -0.00054 1.91396 A91 1.88093 0.00003 0.00073 -0.00049 0.00022 1.88115 A92 1.95453 0.00011 -0.00048 0.00049 0.00001 1.95454 A93 1.87735 -0.00004 0.00197 -0.00025 0.00170 1.87906 A94 1.93391 -0.00003 0.00087 -0.00036 0.00051 1.93442 A95 1.92374 0.00002 -0.00014 -0.00001 -0.00015 1.92358 A96 1.94229 0.00002 -0.00051 0.00040 -0.00011 1.94218 A97 1.89011 -0.00002 -0.00001 -0.00041 -0.00042 1.88968 A98 1.88700 0.00000 -0.00022 -0.00002 -0.00024 1.88676 A99 1.88514 0.00000 0.00001 0.00040 0.00040 1.88554 A100 1.94788 -0.00001 0.00008 -0.00015 -0.00007 1.94781 A101 1.92078 -0.00001 0.00003 0.00018 0.00021 1.92100 A102 1.94437 0.00008 0.00044 0.00043 0.00088 1.94524 A103 1.87301 -0.00000 0.00038 0.00000 0.00038 1.87340 A104 1.89625 -0.00004 -0.00011 -0.00039 -0.00051 1.89575 A105 1.87882 -0.00002 -0.00085 -0.00010 -0.00095 1.87787 A106 1.87112 -0.00006 -0.00017 0.00065 0.00047 1.87159 A107 1.81525 -0.00002 -0.00086 -0.00027 -0.00113 1.81411 A108 1.94206 0.00001 -0.00013 -0.00060 -0.00074 1.94132 A109 2.00988 0.00015 0.00045 0.00040 0.00085 2.01073 A110 1.91011 -0.00008 0.00022 -0.00049 -0.00028 1.90984 A111 1.91356 0.00000 0.00043 0.00031 0.00073 1.91429 A112 1.91713 -0.00011 0.00028 -0.00057 -0.00029 1.91684 A113 1.86057 0.00007 -0.00060 0.00021 -0.00039 1.86018 A114 1.91276 -0.00005 0.00013 -0.00005 0.00008 1.91284 A115 1.96657 0.00010 0.00109 0.00014 0.00123 1.96780 A116 1.89960 -0.00002 -0.00108 0.00005 -0.00102 1.89857 A117 1.90662 0.00001 0.00019 0.00022 0.00040 1.90702 A118 2.03885 0.00005 0.00073 0.00109 0.00182 2.04067 A119 1.95940 0.00002 -0.00008 0.00031 0.00023 1.95963 A120 1.97056 -0.00001 -0.00040 0.00026 -0.00014 1.97042 A121 1.75843 -0.00005 -0.00045 -0.00029 -0.00074 1.75769 A122 1.85346 -0.00001 -0.00016 -0.00050 -0.00066 1.85280 A123 1.86387 -0.00003 0.00036 -0.00114 -0.00078 1.86309 A124 1.92824 0.00004 -0.00005 0.00034 0.00029 1.92852 A125 1.90278 0.00002 -0.00054 -0.00011 -0.00065 1.90213 A126 1.90598 -0.00003 -0.00019 -0.00032 -0.00051 1.90547 A127 1.80856 -0.00003 -0.00027 -0.00001 -0.00028 1.80828 A128 1.97781 0.00001 0.00109 0.00028 0.00137 1.97918 A129 1.93790 0.00000 -0.00009 -0.00017 -0.00026 1.93764 A130 2.14353 0.00006 -0.00013 0.00025 0.00012 2.14364 A131 2.07515 -0.00001 0.00024 0.00000 0.00025 2.07540 A132 2.06435 -0.00005 -0.00009 -0.00026 -0.00035 2.06400 A133 2.13737 0.00006 0.00010 0.00012 0.00025 2.13762 A134 2.12874 -0.00016 0.00146 -0.00086 0.00064 2.12938 A135 2.01702 0.00010 -0.00164 0.00076 -0.00086 2.01617 A136 2.07307 -0.00002 0.00009 -0.00009 -0.00000 2.07307 A137 2.13104 0.00001 -0.00008 0.00007 -0.00001 2.13102 A138 2.07898 0.00001 -0.00000 0.00002 0.00002 2.07900 A139 2.25616 -0.00007 0.00022 -0.00029 -0.00007 2.25609 A140 1.83365 0.00004 -0.00017 0.00017 -0.00000 1.83364 A141 2.19337 0.00004 -0.00005 0.00012 0.00008 2.19345 A142 2.30982 0.00006 -0.00012 0.00027 0.00015 2.30998 A143 1.94374 -0.00001 0.00008 -0.00008 0.00000 1.94374 A144 2.02958 -0.00005 0.00005 -0.00020 -0.00015 2.02943 A145 1.98337 -0.00005 0.00026 0.00009 0.00035 1.98372 A146 2.12143 0.00000 -0.00014 -0.00018 -0.00032 2.12111 A147 2.17834 0.00005 -0.00013 0.00008 -0.00006 2.17828 A148 2.24201 -0.00004 0.00017 -0.00015 0.00001 2.24202 A149 2.02051 0.00002 -0.00012 0.00007 -0.00005 2.02046 A150 2.02066 0.00002 -0.00004 0.00008 0.00003 2.02069 D1 3.04775 -0.00002 0.00211 -0.00212 -0.00001 3.04774 D2 0.96607 0.00001 0.00167 -0.00163 0.00004 0.96610 D3 -1.12996 0.00001 0.00183 -0.00166 0.00017 -1.12980 D4 2.47728 -0.00033 0.00387 0.00604 0.00991 2.48719 D5 0.59835 0.00001 0.00333 0.00564 0.00897 0.60732 D6 -1.66560 0.00001 0.00444 0.00551 0.00995 -1.65565 D7 -0.89786 -0.00004 -0.00571 -0.00612 -0.01183 -0.90969 D8 0.96933 -0.00025 -0.00516 -0.00674 -0.01191 0.95743 D9 -3.00476 -0.00035 -0.00685 -0.00693 -0.01378 -3.01854 D10 -0.77409 -0.00013 -0.01375 0.00289 -0.01086 -0.78495 D11 -2.62006 0.00029 -0.01419 0.00498 -0.00922 -2.62927 D12 1.40499 0.00013 -0.01341 0.00475 -0.00865 1.39634 D13 -2.24796 -0.00018 0.00262 -0.00526 -0.00264 -2.25060 D14 2.17872 -0.00021 0.00364 -0.00626 -0.00262 2.17610 D15 -0.03367 -0.00045 0.00377 -0.00682 -0.00305 -0.03672 D16 3.00792 -0.00066 -0.00564 -0.00490 -0.01054 2.99738 D17 -1.36728 -0.00047 -0.00754 -0.00446 -0.01200 -1.37928 D18 0.84934 -0.00012 -0.00715 -0.00262 -0.00977 0.83956 D19 -1.53608 -0.00016 -0.00126 -0.00043 -0.00170 -1.53778 D20 2.91279 0.00027 -0.00046 -0.00037 -0.00082 2.91196 D21 0.66056 -0.00008 -0.00099 -0.00126 -0.00225 0.65831 D22 3.05300 0.00006 0.00138 -0.00427 -0.00289 3.05011 D23 -1.36917 0.00002 0.00135 -0.00463 -0.00328 -1.37245 D24 0.84182 0.00005 0.00087 -0.00438 -0.00351 0.83831 D25 -1.78860 0.00009 0.00301 0.00137 0.00439 -1.78422 D26 2.66080 0.00006 0.00316 0.00110 0.00426 2.66506 D27 0.43149 0.00005 0.00387 0.00101 0.00489 0.43637 D28 2.84432 -0.00004 -0.00179 -0.00275 -0.00454 2.83978 D29 -1.59915 -0.00004 -0.00181 -0.00280 -0.00460 -1.60375 D30 0.62732 -0.00002 -0.00210 -0.00262 -0.00472 0.62259 D31 -2.86635 0.00025 0.00156 0.01085 0.01241 -2.85394 D32 1.31082 0.00014 0.00134 0.01116 0.01250 1.32331 D33 -0.76013 0.00019 0.00148 0.01139 0.01286 -0.74727 D34 -2.99689 -0.00017 -0.00208 0.00500 0.00293 -2.99396 D35 -0.88502 -0.00023 -0.00175 0.00522 0.00347 -0.88156 D36 1.22329 -0.00011 -0.00184 0.00540 0.00356 1.22685 D37 -1.50207 0.00002 0.00177 0.00276 0.00453 -1.49753 D38 2.80459 0.00003 0.00243 0.00265 0.00508 2.80966 D39 0.68449 0.00003 0.00298 0.00313 0.00611 0.69060 D40 -1.91459 0.00005 0.00597 0.00094 0.00691 -1.90768 D41 0.26351 -0.00005 0.00645 0.00037 0.00682 0.27033 D42 2.30804 0.00002 0.00711 0.00072 0.00784 2.31588 D43 1.18299 0.00006 0.00516 0.00324 0.00841 1.19140 D44 -3.08177 0.00005 0.00502 0.00386 0.00888 -3.07289 D45 -0.97360 0.00003 0.00513 0.00279 0.00792 -0.96568 D46 -2.79631 -0.00016 -0.00127 -0.00259 -0.00386 -2.80018 D47 -0.65992 -0.00002 -0.00130 -0.00195 -0.00325 -0.66317 D48 1.39884 -0.00003 -0.00136 -0.00204 -0.00340 1.39544 D49 2.46749 0.00014 0.00037 0.00214 0.00251 2.47000 D50 0.33184 0.00004 -0.00075 0.00218 0.00143 0.33328 D51 -1.72955 0.00001 -0.00070 0.00183 0.00113 -1.72842 D52 -1.35662 0.00008 -0.00095 0.00033 -0.00062 -1.35724 D53 2.80873 0.00006 -0.00083 0.00028 -0.00056 2.80817 D54 0.76579 0.00013 -0.00131 0.00134 0.00002 0.76581 D55 1.88815 -0.00006 -0.00833 -0.00318 -0.01150 1.87666 D56 -0.22968 -0.00007 -0.00821 -0.00323 -0.01143 -0.24111 D57 -2.27262 -0.00001 -0.00869 -0.00218 -0.01086 -2.28347 D58 0.04625 -0.00006 -0.00296 -0.00258 -0.00555 0.04070 D59 -3.07589 -0.00007 -0.00415 -0.00246 -0.00661 -3.08249 D60 3.08464 0.00008 0.00439 0.00092 0.00531 3.08995 D61 -0.03749 0.00007 0.00320 0.00104 0.00425 -0.03325 D62 1.44863 -0.00003 0.00164 -0.00174 -0.00010 1.44853 D63 -2.70247 -0.00001 0.00131 -0.00106 0.00026 -2.70222 D64 -0.66087 -0.00000 0.00130 -0.00097 0.00033 -0.66054 D65 -1.64802 -0.00000 0.00281 -0.00001 0.00280 -1.64522 D66 0.48406 0.00001 0.00248 0.00068 0.00316 0.48722 D67 2.52566 0.00002 0.00247 0.00076 0.00323 2.52889 D68 0.01896 0.00005 -0.00068 0.00249 0.00182 0.02078 D69 -3.11185 0.00001 -0.00338 0.00090 -0.00249 -3.11434 D70 3.11555 0.00002 -0.00185 0.00074 -0.00110 3.11445 D71 -0.01526 -0.00001 -0.00455 -0.00085 -0.00541 -0.02067 D72 0.16640 -0.00002 -0.00225 -0.00152 -0.00377 0.16263 D73 -2.99030 -0.00002 -0.00204 -0.00144 -0.00348 -2.99378 D74 2.98668 0.00003 0.00196 0.00179 0.00374 2.99042 D75 -0.17002 0.00003 0.00217 0.00187 0.00403 -0.16599 D76 2.64640 0.00005 -0.00972 -0.00074 -0.01046 2.63594 D77 0.63623 0.00003 -0.00878 -0.00106 -0.00984 0.62639 D78 -1.52840 -0.00002 -0.00985 -0.00137 -0.01122 -1.53962 D79 -0.62208 0.00001 -0.00993 -0.00184 -0.01177 -0.63385 D80 -2.63224 -0.00000 -0.00899 -0.00216 -0.01116 -2.64340 D81 1.48631 -0.00005 -0.01007 -0.00247 -0.01254 1.47378 D82 -0.08636 -0.00000 -0.00031 -0.00042 -0.00072 -0.08708 D83 3.05063 0.00001 -0.00035 -0.00001 -0.00035 3.05028 D84 -3.12060 0.00001 0.00005 0.00045 0.00051 -3.12009 D85 0.01639 0.00002 0.00001 0.00087 0.00088 0.01727 D86 -3.05671 0.00001 0.00005 -0.00069 -0.00063 -3.05734 D87 0.09448 0.00000 0.00182 0.00028 0.00210 0.09657 D88 -0.01833 -0.00003 0.00006 -0.00163 -0.00157 -0.01990 D89 3.13285 -0.00004 0.00183 -0.00067 0.00116 3.13401 D90 3.13081 -0.00001 0.00047 -0.00053 -0.00006 3.13075 D91 -0.00027 -0.00001 0.00012 -0.00101 -0.00089 -0.00116 D92 0.01149 0.00002 -0.00011 0.00162 0.00151 0.01301 D93 -3.14005 0.00003 -0.00194 0.00061 -0.00132 -3.14138 D94 3.12006 -0.00001 0.00082 -0.00056 0.00026 3.12032 D95 -0.00689 -0.00001 0.00063 -0.00064 -0.00001 -0.00690 D96 0.00069 0.00003 -0.00042 0.00119 0.00077 0.00146 D97 3.14097 -0.00005 0.00002 -0.00250 -0.00248 3.13849 D98 3.13661 0.00003 0.00056 0.00083 0.00139 3.13800 D99 0.00049 0.00001 0.00061 0.00033 0.00094 0.00144 D100 0.00259 -0.00003 -0.00019 -0.00100 -0.00118 0.00140 D101 -3.13769 0.00005 -0.00063 0.00270 0.00207 -3.13563 D102 -0.89236 0.00001 0.00710 0.00303 0.01012 -0.88224 D103 -2.99658 0.00002 0.00662 0.00342 0.01004 -2.98654 D104 1.17228 0.00002 0.00591 0.00316 0.00907 1.18135 D105 1.17187 -0.00000 0.00749 0.00266 0.01015 1.18201 D106 -0.93235 0.00001 0.00701 0.00305 0.01006 -0.92229 D107 -3.04668 0.00001 0.00630 0.00279 0.00909 -3.03758 D108 -2.95479 0.00008 0.00733 0.00365 0.01097 -2.94381 D109 1.22418 0.00009 0.00685 0.00404 0.01089 1.23507 D110 -0.89015 0.00010 0.00614 0.00378 0.00992 -0.88023 D111 -3.05516 -0.00008 0.00379 -0.00049 0.00329 -3.05187 D112 -0.98664 -0.00004 0.00392 -0.00142 0.00250 -0.98414 D113 1.13151 -0.00009 0.00400 -0.00158 0.00242 1.13392 D114 1.14874 0.00000 0.00271 -0.00054 0.00218 1.15092 D115 -3.06592 0.00004 0.00285 -0.00147 0.00139 -3.06454 D116 -0.94778 -0.00001 0.00293 -0.00162 0.00130 -0.94647 D117 -0.97415 -0.00001 0.00316 -0.00031 0.00285 -0.97130 D118 1.09437 0.00003 0.00329 -0.00124 0.00205 1.09643 D119 -3.07067 -0.00002 0.00337 -0.00140 0.00197 -3.06870 D120 -0.90046 0.00004 0.00023 0.00064 0.00086 -0.89960 D121 -2.99235 0.00007 -0.00023 0.00139 0.00116 -2.99119 D122 1.19975 0.00004 0.00019 0.00064 0.00083 1.20058 D123 1.10991 0.00000 0.00046 0.00101 0.00146 1.11137 D124 -0.98198 0.00003 0.00000 0.00175 0.00176 -0.98022 D125 -3.07307 0.00000 0.00042 0.00101 0.00143 -3.07164 D126 -3.06182 -0.00008 0.00039 -0.00016 0.00023 -3.06159 D127 1.12948 -0.00005 -0.00007 0.00059 0.00052 1.13000 D128 -0.96161 -0.00008 0.00035 -0.00016 0.00020 -0.96141 D129 0.90583 -0.00000 -0.00013 -0.00095 -0.00107 0.90476 D130 2.98338 -0.00002 0.00042 -0.00092 -0.00050 2.98288 D131 -1.21723 -0.00000 -0.00035 -0.00064 -0.00099 -1.21822 D132 -1.10448 0.00000 0.00044 -0.00127 -0.00083 -1.10531 D133 0.97308 -0.00001 0.00098 -0.00124 -0.00026 0.97282 D134 3.05565 0.00001 0.00022 -0.00097 -0.00075 3.05490 D135 3.06570 0.00000 0.00057 -0.00030 0.00028 3.06598 D136 -1.13993 -0.00001 0.00112 -0.00027 0.00085 -1.13908 D137 0.94264 0.00000 0.00035 0.00001 0.00036 0.94300 D138 -0.34536 -0.00001 -0.00198 -0.00392 -0.00590 -0.35126 D139 2.77756 -0.00000 -0.00084 -0.00404 -0.00488 2.77267 D140 1.79830 0.00001 -0.00096 -0.00407 -0.00503 1.79327 D141 -1.36197 0.00001 0.00017 -0.00419 -0.00402 -1.36599 D142 -2.38142 -0.00003 -0.00133 -0.00398 -0.00531 -2.38673 D143 0.74149 -0.00002 -0.00019 -0.00410 -0.00429 0.73720 D144 3.08812 0.00003 -0.00137 0.00391 0.00254 3.09066 D145 0.98073 -0.00000 -0.00107 0.00285 0.00178 0.98252 D146 -1.10268 -0.00000 -0.00108 0.00301 0.00193 -1.10075 D147 -1.10508 0.00003 -0.00126 0.00381 0.00256 -1.10253 D148 3.07071 -0.00000 -0.00096 0.00276 0.00180 3.07251 D149 0.98730 -0.00000 -0.00097 0.00291 0.00195 0.98925 D150 0.98949 0.00002 -0.00111 0.00352 0.00242 0.99191 D151 -1.11790 -0.00002 -0.00080 0.00247 0.00166 -1.11624 D152 3.08188 -0.00002 -0.00082 0.00262 0.00181 3.08369 D153 -2.99103 0.00004 -0.00797 0.00151 -0.00645 -2.99748 D154 -0.92461 -0.00002 -0.00755 0.00057 -0.00698 -0.93159 D155 1.13006 -0.00002 -0.00597 0.00048 -0.00549 1.12457 D156 -0.88061 0.00004 -0.00818 0.00134 -0.00684 -0.88745 D157 1.18581 -0.00003 -0.00777 0.00040 -0.00737 1.17845 D158 -3.04270 -0.00002 -0.00618 0.00031 -0.00588 -3.04857 D159 1.18241 0.00002 -0.00791 0.00092 -0.00699 1.17542 D160 -3.03435 -0.00005 -0.00750 -0.00002 -0.00751 -3.04187 D161 -0.97968 -0.00004 -0.00591 -0.00011 -0.00602 -0.98570 D162 1.05349 -0.00024 0.00105 0.00104 0.00210 1.05559 D163 3.12495 -0.00015 0.00118 0.00102 0.00220 3.12715 D164 -1.04068 -0.00009 0.00139 0.00141 0.00280 -1.03788 D165 -1.03369 -0.00007 0.00082 0.00099 0.00181 -1.03188 D166 1.03776 0.00001 0.00095 0.00096 0.00192 1.03968 D167 -3.12787 0.00007 0.00116 0.00136 0.00252 -3.12535 D168 3.11988 -0.00019 0.00085 0.00034 0.00119 3.12108 D169 -1.09185 -0.00010 0.00098 0.00031 0.00129 -1.09055 D170 1.02571 -0.00004 0.00119 0.00071 0.00190 1.02761 D171 0.65579 -0.00002 0.01636 0.00346 0.01983 0.67561 D172 -2.49653 0.00002 0.01906 0.00505 0.02411 -2.47242 D173 -1.42720 0.00004 0.01637 0.00433 0.02073 -1.40647 D174 1.70367 0.00008 0.01908 0.00592 0.02501 1.72868 D175 2.79461 0.00000 0.01385 0.00466 0.01850 2.81311 D176 -0.35771 0.00004 0.01656 0.00625 0.02278 -0.33493 D177 2.83407 0.00002 0.00275 0.00180 0.00455 2.83861 D178 0.70688 -0.00000 0.00278 0.00103 0.00381 0.71069 D179 -1.23364 0.00005 0.00262 0.00254 0.00515 -1.22849 D180 -1.40707 0.00001 0.00221 0.00262 0.00482 -1.40225 D181 2.74893 -0.00001 0.00224 0.00185 0.00408 2.75301 D182 0.80841 0.00004 0.00207 0.00335 0.00543 0.81383 D183 0.75574 0.00002 0.00317 0.00250 0.00567 0.76142 D184 -1.37144 -0.00001 0.00320 0.00173 0.00493 -1.36651 D185 2.97122 0.00004 0.00304 0.00324 0.00628 2.97750 D186 -1.90593 -0.00003 0.00329 -0.00149 0.00180 -1.90413 D187 0.12994 -0.00000 0.00250 -0.00147 0.00103 0.13096 D188 2.23200 -0.00002 0.00280 -0.00153 0.00127 2.23326 D189 2.27305 -0.00000 0.00269 -0.00101 0.00169 2.27473 D190 -1.97427 0.00002 0.00190 -0.00098 0.00091 -1.97335 D191 0.12779 0.00001 0.00220 -0.00104 0.00115 0.12894 D192 0.15949 -0.00005 0.00321 -0.00131 0.00189 0.16138 D193 2.19536 -0.00002 0.00241 -0.00129 0.00112 2.19648 D194 -1.98577 -0.00004 0.00271 -0.00135 0.00136 -1.98441 D195 -0.61907 0.00000 -0.00423 -0.00062 -0.00486 -0.62393 D196 -2.67276 -0.00003 -0.00378 -0.00096 -0.00475 -2.67751 D197 1.48151 -0.00002 -0.00487 -0.00120 -0.00607 1.47543 D198 1.56304 0.00005 -0.00369 0.00067 -0.00302 1.56002 D199 -0.49065 0.00002 -0.00324 0.00033 -0.00291 -0.49356 D200 -2.61957 0.00002 -0.00433 0.00009 -0.00424 -2.62381 D201 -2.78768 0.00002 -0.00393 -0.00035 -0.00428 -2.79196 D202 1.44182 -0.00002 -0.00348 -0.00069 -0.00417 1.43765 D203 -0.68710 -0.00001 -0.00457 -0.00093 -0.00550 -0.69260 D204 0.03538 -0.00000 -0.00083 -0.00049 -0.00131 0.03406 D205 -3.11714 0.00000 -0.00046 0.00001 -0.00045 -3.11758 D206 -3.12137 -0.00000 -0.00062 -0.00041 -0.00103 -3.12240 D207 0.00930 0.00000 -0.00025 0.00009 -0.00016 0.00914 D208 -0.01053 -0.00001 -0.00008 0.00006 -0.00002 -0.01055 D209 3.13973 -0.00001 -0.00037 -0.00034 -0.00071 3.13902 D210 3.12667 0.00000 -0.00012 0.00045 0.00034 3.12701 D211 -0.00625 -0.00000 -0.00041 0.00006 -0.00035 -0.00661 Item Value Threshold Converged? Maximum Force 0.000819 0.002500 YES RMS Force 0.000129 0.001667 YES Maximum Displacement 0.166490 0.010000 NO RMS Displacement 0.033794 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H36N7O16P3S)] Deg. of freedom 246 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 12.977716 1.048712 0.905817 2 15 0 -0.559517 -4.335244 -1.745393 3 15 0 -3.245119 -3.540990 -0.899241 4 15 0 -6.830879 0.300903 2.897793 5 8 0 -1.739457 -4.009541 -0.595859 6 8 0 0.740434 -3.762201 -1.035126 7 8 0 -3.350675 -2.265365 0.044839 8 8 0 -5.789561 1.229500 2.107660 9 8 0 -0.872503 -3.276944 -2.900400 10 8 0 -4.198034 -4.600067 -0.157330 11 8 0 -6.852656 0.988359 4.351846 12 8 0 -8.230021 0.759978 2.244997 13 8 0 1.360095 0.266252 -0.302855 14 8 0 -5.453452 3.241503 0.396764 15 8 0 -3.092974 0.518928 0.306342 16 8 0 -0.494524 -5.765408 -2.076349 17 8 0 -3.523082 -3.360128 -2.352168 18 8 0 -6.558061 -1.156406 2.881906 19 8 0 3.849266 0.995280 -0.211633 20 8 0 8.451691 0.493991 2.455902 21 7 0 4.385402 -0.319576 1.561461 22 7 0 8.936345 0.891556 0.270312 23 7 0 -0.122674 5.512234 -3.245443 24 7 0 -2.407432 2.576328 -0.500558 25 7 0 -0.436634 2.997590 -1.525046 26 7 0 -2.309892 6.010133 -2.636839 27 7 0 -3.644604 4.579230 -1.230217 28 6 0 2.260970 -2.018744 -0.266622 29 6 0 2.191911 -0.613403 0.424536 30 6 0 11.310656 0.289306 0.668846 31 6 0 0.790342 -2.410091 -0.504013 32 6 0 10.272799 1.409853 0.529187 33 6 0 5.668908 0.328952 1.821117 34 6 0 -4.513232 -1.405273 -0.045496 35 6 0 6.764981 -0.091605 0.831348 36 6 0 2.998561 -1.935824 -1.613784 37 6 0 2.927161 -3.057407 0.654036 38 6 0 -3.335817 1.911522 0.404339 39 6 0 -4.249322 -0.175819 0.802049 40 6 0 -4.829715 2.055643 0.037031 41 6 0 -5.423077 0.838582 0.769510 42 6 0 3.560535 0.084647 0.567391 43 6 0 8.120400 0.456300 1.274983 44 6 0 -1.245309 5.186268 -2.565103 45 6 0 -2.567879 3.774330 -1.170590 46 6 0 -1.341547 4.005629 -1.799658 47 6 0 -1.099841 2.176782 -0.746933 48 6 0 -3.422567 5.666005 -1.980677 49 1 0 13.641266 -0.106810 1.119845 50 1 0 -1.842841 -3.239460 -3.096512 51 1 0 -4.395390 -5.363362 -0.727459 52 1 0 -6.316392 0.472038 4.976295 53 1 0 -8.925888 0.105148 2.422941 54 1 0 1.964089 0.925004 -0.707219 55 1 0 -5.042701 3.935664 -0.174002 56 1 0 4.069009 -1.041249 2.193061 57 1 0 8.620280 0.814543 -0.685852 58 1 0 -0.064070 6.426506 -3.668322 59 1 0 0.720100 4.977875 -3.096998 60 1 0 1.753320 -0.751832 1.424995 61 1 0 11.057178 -0.325310 1.535568 62 1 0 11.316050 -0.336339 -0.228860 63 1 0 0.222355 -2.400349 0.432799 64 1 0 0.326196 -1.724408 -1.213137 65 1 0 10.541996 2.083458 -0.290908 66 1 0 10.234442 1.991991 1.453651 67 1 0 5.984244 0.078626 2.835527 68 1 0 5.523485 1.412083 1.769471 69 1 0 -4.679277 -1.137842 -1.093958 70 1 0 -5.382918 -1.933311 0.357541 71 1 0 6.836052 -1.187082 0.812423 72 1 0 6.498354 0.241426 -0.176914 73 1 0 2.460077 -3.075105 1.648551 74 1 0 2.578259 -1.142238 -2.239518 75 1 0 2.907219 -2.882809 -2.153591 76 1 0 4.064727 -1.728210 -1.471178 77 1 0 2.822936 -4.058232 0.227393 78 1 0 3.996849 -2.858556 0.773832 79 1 0 -3.169780 2.273716 1.429979 80 1 0 -4.073084 -0.491423 1.835793 81 1 0 -4.902238 1.842887 -1.043736 82 1 0 -6.308817 0.461529 0.250052 83 1 0 -0.700141 1.262563 -0.330900 84 1 0 -4.254672 6.361205 -2.064078 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0592766 0.0204268 0.0175009 808 basis functions, 1584 primitive gaussians, 808 cartesian basis functions 200 alpha electrons 200 beta electrons nuclear repulsion energy 7428.7492674307 Hartrees. NAtoms= 84 NActive= 84 NUniq= 84 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) (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) (A) (A) (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= 9.98D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -3831.28781988 A.U. after 11 cycles Convg = 0.3751D-08 -V/T = 2.0071 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001312630 RMS 0.000123243 Step number 44 out of a maximum of 457 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.11D+00 RLast= 9.49D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00208 0.00232 0.00243 0.00249 0.00257 Eigenvalues --- 0.00292 0.00346 0.00360 0.00423 0.00491 Eigenvalues --- 0.00605 0.00746 0.00814 0.01189 0.01422 Eigenvalues --- 0.01537 0.01710 0.01850 0.01912 0.02045 Eigenvalues --- 0.02108 0.02162 0.02194 0.02224 0.02312 Eigenvalues --- 0.02335 0.02368 0.02434 0.02466 0.02510 Eigenvalues --- 0.02607 0.02680 0.02805 0.02893 0.02978 Eigenvalues --- 0.03114 0.03179 0.03276 0.03373 0.03485 Eigenvalues --- 0.04036 0.04315 0.04424 0.04469 0.04506 Eigenvalues --- 0.04522 0.04664 0.04890 0.05048 0.05067 Eigenvalues --- 0.05130 0.05165 0.05292 0.05366 0.05369 Eigenvalues --- 0.05404 0.05448 0.05471 0.05500 0.05509 Eigenvalues --- 0.05536 0.05552 0.05557 0.05600 0.05609 Eigenvalues --- 0.05680 0.05706 0.05754 0.05775 0.05816 Eigenvalues --- 0.05856 0.06034 0.06476 0.06644 0.06728 Eigenvalues --- 0.07013 0.07352 0.07753 0.08994 0.09202 Eigenvalues --- 0.09298 0.09771 0.09850 0.10600 0.10897 Eigenvalues --- 0.11245 0.11671 0.11914 0.12868 0.12954 Eigenvalues --- 0.13247 0.13557 0.13654 0.13724 0.14051 Eigenvalues --- 0.14170 0.14239 0.14297 0.14504 0.15288 Eigenvalues --- 0.15557 0.15742 0.15840 0.15931 0.15970 Eigenvalues --- 0.15986 0.15996 0.15999 0.16000 0.16003 Eigenvalues --- 0.16006 0.16018 0.16032 0.16058 0.16106 Eigenvalues --- 0.16148 0.16187 0.16306 0.16445 0.16551 Eigenvalues --- 0.16762 0.17127 0.17752 0.17966 0.18452 Eigenvalues --- 0.18928 0.19326 0.20365 0.20703 0.21025 Eigenvalues --- 0.21613 0.21642 0.21690 0.21834 0.21957 Eigenvalues --- 0.22036 0.22088 0.22178 0.22240 0.22404 Eigenvalues --- 0.22882 0.22951 0.23357 0.23980 0.24128 Eigenvalues --- 0.24504 0.24765 0.24892 0.24999 0.25005 Eigenvalues --- 0.25213 0.25340 0.25570 0.25640 0.25861 Eigenvalues --- 0.26035 0.26371 0.26449 0.26590 0.26919 Eigenvalues --- 0.27428 0.27614 0.27795 0.28036 0.29482 Eigenvalues --- 0.29871 0.33619 0.33867 0.33954 0.34011 Eigenvalues --- 0.34126 0.34143 0.34212 0.34225 0.34294 Eigenvalues --- 0.34299 0.34332 0.34436 0.34465 0.34472 Eigenvalues --- 0.34486 0.34546 0.34569 0.34609 0.34676 Eigenvalues --- 0.34691 0.34853 0.34953 0.35177 0.36090 Eigenvalues --- 0.36634 0.37064 0.38770 0.38836 0.39338 Eigenvalues --- 0.40361 0.41078 0.41367 0.42953 0.43255 Eigenvalues --- 0.44152 0.44355 0.45610 0.47668 0.48271 Eigenvalues --- 0.49429 0.50096 0.50568 0.51043 0.51548 Eigenvalues --- 0.51692 0.52472 0.52927 0.53417 0.55316 Eigenvalues --- 0.55552 0.56435 0.58093 0.59946 0.61101 Eigenvalues --- 0.61372 0.61911 0.64001 0.64647 0.65719 Eigenvalues --- 0.70050 0.70877 0.75645 0.76666 0.77054 Eigenvalues --- 0.77865 0.79203 0.87772 0.90738 0.93468 Eigenvalues --- 0.93887 0.94692 0.97405 0.98829 0.99137 Eigenvalues --- 1.00001 1.00462 1.00721 1.01542 1.03231 Eigenvalues --- 2.254011000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.485 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.17063 0.07821 -0.23773 -0.06509 0.10345 DIIS coeff's: -0.00786 0.01380 0.01387 -0.06802 0.03204 DIIS coeff's: -0.03329 Cosine: 0.544 > 0.500 Length: 2.043 GDIIS step was calculated using 11 of the last 43 vectors. Iteration 1 RMS(Cart)= 0.02883751 RMS(Int)= 0.00007134 Iteration 2 RMS(Cart)= 0.00031177 RMS(Int)= 0.00001933 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00001933 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.49060 -0.00002 0.00004 -0.00003 0.00001 3.49061 R2 2.55032 0.00001 0.00002 -0.00003 -0.00001 2.55031 R3 3.17326 -0.00064 0.00069 -0.00033 0.00036 3.17361 R4 3.00147 -0.00019 -0.00015 -0.00053 -0.00069 3.00078 R5 3.01883 0.00026 -0.00021 0.00017 -0.00004 3.01879 R6 2.77676 -0.00001 0.00001 0.00006 0.00008 2.77683 R7 3.03452 -0.00034 0.00009 0.00063 0.00072 3.03524 R8 3.00558 -0.00035 -0.00018 -0.00035 -0.00053 3.00505 R9 3.03542 -0.00022 0.00030 -0.00009 0.00021 3.03564 R10 2.81624 -0.00001 0.00017 0.00008 0.00025 2.81649 R11 3.03002 0.00018 -0.00023 -0.00010 -0.00033 3.02969 R12 3.03966 0.00011 -0.00009 -0.00018 -0.00027 3.03939 R13 3.04386 0.00008 0.00011 -0.00007 0.00004 3.04391 R14 2.80192 -0.00003 0.00001 0.00004 0.00005 2.80197 R15 2.74679 0.00001 0.00008 -0.00021 -0.00012 2.74667 R16 2.73812 -0.00017 0.00010 -0.00008 0.00002 2.73814 R17 2.72394 -0.00001 0.00011 -0.00013 -0.00001 2.72393 R18 1.87209 -0.00003 0.00023 0.00030 0.00054 1.87263 R19 1.83859 0.00004 -0.00008 0.00016 0.00008 1.83868 R20 1.83615 -0.00002 -0.00005 0.00005 -0.00000 1.83615 R21 1.83673 -0.00002 -0.00004 0.00005 0.00001 1.83674 R22 2.66900 0.00014 -0.00030 0.00045 0.00015 2.66915 R23 1.85374 0.00013 -0.00006 0.00001 -0.00005 1.85369 R24 2.62170 -0.00018 -0.00030 -0.00031 -0.00061 2.62109 R25 1.86725 0.00011 -0.00015 0.00020 0.00005 1.86730 R26 2.67775 -0.00002 0.00014 -0.00003 0.00011 2.67786 R27 2.71591 0.00003 -0.00002 0.00006 0.00004 2.71595 R28 2.32942 0.00012 -0.00008 0.00003 -0.00005 2.32938 R29 2.31886 -0.00022 -0.00002 -0.00010 -0.00012 2.31874 R30 2.76146 -0.00011 -0.00018 0.00003 -0.00015 2.76130 R31 2.55775 -0.00051 0.00008 -0.00020 -0.00012 2.55763 R32 1.90838 -0.00003 -0.00004 0.00001 -0.00003 1.90834 R33 2.75262 -0.00002 -0.00013 0.00009 -0.00004 2.75258 R34 2.58041 0.00007 -0.00002 0.00008 0.00006 2.58047 R35 1.90860 -0.00009 0.00004 0.00000 0.00005 1.90865 R36 2.55597 0.00003 -0.00004 -0.00001 -0.00006 2.55592 R37 1.90680 -0.00000 -0.00002 0.00005 0.00002 1.90683 R38 1.90651 -0.00001 -0.00001 0.00004 0.00003 1.90654 R39 2.75324 -0.00008 -0.00011 -0.00005 -0.00016 2.75307 R40 2.61158 0.00006 -0.00001 0.00017 0.00016 2.61174 R41 2.62538 0.00023 -0.00007 0.00013 0.00007 2.62545 R42 2.61194 0.00001 -0.00005 0.00003 -0.00003 2.61192 R43 2.47765 -0.00005 0.00001 -0.00011 -0.00010 2.47755 R44 2.54744 -0.00002 -0.00001 -0.00005 -0.00006 2.54738 R45 2.52617 -0.00002 0.00000 -0.00007 -0.00007 2.52610 R46 2.54290 0.00005 0.00007 0.00005 0.00012 2.54302 R47 2.53080 -0.00001 -0.00003 0.00001 -0.00002 2.53079 R48 2.96238 -0.00002 0.00005 0.00021 0.00026 2.96264 R49 2.91058 -0.00003 -0.00001 -0.00000 -0.00001 2.91057 R50 2.90660 0.00006 -0.00010 0.00013 0.00004 2.90663 R51 2.90935 -0.00004 -0.00001 -0.00012 -0.00013 2.90922 R52 2.91583 0.00005 -0.00022 -0.00003 -0.00025 2.91557 R53 2.08080 -0.00002 0.00005 -0.00014 -0.00009 2.08071 R54 2.89830 0.00002 0.00002 0.00001 0.00004 2.89834 R55 2.06423 -0.00001 0.00003 -0.00006 -0.00003 2.06419 R56 2.06779 0.00001 -0.00001 0.00004 0.00003 2.06783 R57 2.07037 0.00003 -0.00002 0.00010 0.00008 2.07045 R58 2.06011 -0.00002 -0.00005 -0.00017 -0.00022 2.05989 R59 2.06903 -0.00003 0.00002 -0.00009 -0.00007 2.06896 R60 2.06576 0.00003 0.00001 0.00008 0.00008 2.06585 R61 2.90175 -0.00022 -0.00006 -0.00039 -0.00045 2.90131 R62 2.06242 -0.00003 0.00004 -0.00009 -0.00005 2.06237 R63 2.06749 0.00012 -0.00001 0.00017 0.00016 2.06765 R64 2.86562 0.00002 -0.00002 0.00004 0.00001 2.86564 R65 2.06868 0.00000 0.00003 -0.00002 0.00001 2.06869 R66 2.06803 0.00004 -0.00007 0.00005 -0.00002 2.06802 R67 2.88712 -0.00004 -0.00017 0.00018 0.00001 2.88714 R68 2.07481 0.00013 0.00001 0.00020 0.00021 2.07502 R69 2.06888 -0.00007 -0.00010 -0.00008 -0.00018 2.06870 R70 2.06834 0.00000 0.00007 0.00001 0.00008 2.06843 R71 2.06708 -0.00001 0.00006 -0.00006 0.00000 2.06708 R72 2.07022 -0.00001 -0.00001 -0.00002 -0.00003 2.07019 R73 2.07658 0.00005 -0.00005 0.00006 0.00000 2.07659 R74 2.06538 0.00001 -0.00001 0.00002 0.00001 2.06539 R75 2.06847 0.00001 0.00003 -0.00004 -0.00000 2.06847 R76 2.91987 0.00004 0.00007 0.00005 0.00012 2.91999 R77 2.07929 0.00001 0.00003 0.00002 0.00005 2.07934 R78 2.93229 -0.00008 -0.00017 -0.00001 -0.00019 2.93210 R79 2.06948 0.00003 -0.00006 0.00007 0.00001 2.06949 R80 2.90910 0.00024 0.00021 0.00036 0.00057 2.90967 R81 2.08606 0.00001 0.00007 0.00005 0.00013 2.08618 R82 2.06710 -0.00002 0.00001 0.00001 0.00002 2.06712 R83 2.66517 -0.00001 0.00003 0.00003 0.00006 2.66523 R84 2.64097 0.00000 0.00011 -0.00002 0.00010 2.64106 R85 2.04286 0.00007 -0.00023 0.00015 -0.00008 2.04278 R86 2.05508 0.00000 -0.00001 0.00005 0.00004 2.05512 A1 1.68311 0.00001 0.00000 0.00010 0.00010 1.68321 A2 1.77113 0.00024 0.00010 -0.00105 -0.00095 1.77018 A3 1.80162 -0.00032 0.00009 -0.00056 -0.00047 1.80115 A4 1.95417 0.00002 0.00015 0.00048 0.00064 1.95480 A5 1.81796 -0.00037 -0.00018 0.00084 0.00066 1.81862 A6 1.99948 0.00025 -0.00005 -0.00001 -0.00006 1.99942 A7 2.08358 0.00015 -0.00009 0.00008 -0.00001 2.08357 A8 1.75596 -0.00028 0.00015 -0.00052 -0.00038 1.75558 A9 1.85105 0.00027 0.00078 0.00049 0.00127 1.85232 A10 1.97631 -0.00018 -0.00070 -0.00041 -0.00111 1.97520 A11 1.78777 0.00001 -0.00013 0.00078 0.00064 1.78841 A12 2.05894 0.00011 0.00027 -0.00060 -0.00034 2.05860 A13 2.00388 0.00007 -0.00022 0.00035 0.00013 2.00401 A14 1.77904 0.00002 0.00007 -0.00001 0.00006 1.77909 A15 1.77149 0.00006 -0.00008 0.00023 0.00015 1.77164 A16 2.03134 -0.00009 0.00026 -0.00032 -0.00006 2.03129 A17 1.80574 -0.00005 0.00009 -0.00023 -0.00014 1.80560 A18 2.01777 0.00004 -0.00007 0.00022 0.00015 2.01792 A19 2.02151 0.00004 -0.00025 0.00011 -0.00015 2.02136 A20 2.19705 -0.00131 -0.00131 -0.00002 -0.00134 2.19571 A21 2.12599 -0.00048 0.00002 -0.00050 -0.00048 2.12551 A22 2.08556 0.00010 0.00028 0.00031 0.00060 2.08616 A23 2.05502 -0.00021 0.00022 -0.00011 0.00011 2.05514 A24 1.93917 -0.00035 -0.00033 -0.00107 -0.00140 1.93777 A25 1.94652 -0.00003 -0.00022 0.00004 -0.00018 1.94634 A26 1.92450 -0.00004 0.00013 0.00004 0.00017 1.92467 A27 1.93444 -0.00003 -0.00003 -0.00011 -0.00014 1.93430 A28 1.84203 0.00013 0.00034 0.00031 0.00065 1.84268 A29 1.83778 -0.00002 -0.00019 -0.00049 -0.00068 1.83710 A30 1.88950 0.00000 -0.00021 -0.00032 -0.00053 1.88897 A31 2.13323 -0.00020 -0.00007 0.00002 -0.00028 2.13294 A32 2.07282 0.00014 0.00034 0.00013 0.00024 2.07306 A33 2.07353 0.00007 0.00030 0.00018 0.00025 2.07378 A34 2.13047 -0.00012 0.00039 -0.00055 -0.00016 2.13030 A35 2.07431 0.00008 -0.00009 0.00035 0.00024 2.07455 A36 2.07744 0.00004 -0.00023 0.00011 -0.00012 2.07732 A37 2.06846 -0.00001 -0.00003 0.00014 0.00011 2.06857 A38 2.08483 0.00003 -0.00004 0.00036 0.00032 2.08515 A39 2.08640 -0.00001 -0.00013 0.00019 0.00006 2.08646 A40 2.24298 -0.00021 0.00020 0.00008 0.00026 2.24324 A41 2.18787 0.00020 -0.00038 -0.00002 -0.00042 2.18745 A42 1.84688 0.00002 -0.00001 0.00004 0.00001 1.84690 A43 1.81658 0.00010 -0.00001 0.00013 0.00012 1.81670 A44 2.06448 0.00000 0.00001 -0.00005 -0.00004 2.06444 A45 1.95796 0.00001 0.00007 0.00001 0.00008 1.95804 A46 1.82727 0.00004 -0.00005 -0.00018 -0.00024 1.82704 A47 1.93795 -0.00007 0.00017 0.00001 0.00018 1.93812 A48 1.93930 -0.00001 0.00008 -0.00018 -0.00010 1.93919 A49 1.91408 -0.00000 -0.00020 0.00002 -0.00018 1.91390 A50 1.91125 -0.00003 0.00008 -0.00029 -0.00021 1.91104 A51 1.93117 0.00007 -0.00008 0.00057 0.00049 1.93167 A52 1.93609 -0.00001 0.00005 0.00016 0.00020 1.93629 A53 1.86326 0.00019 -0.00007 0.00039 0.00033 1.86359 A54 1.88772 -0.00001 0.00005 -0.00023 -0.00019 1.88753 A55 1.99030 -0.00027 0.00002 -0.00066 -0.00064 1.98967 A56 1.88119 0.00010 -0.00035 0.00011 -0.00024 1.88096 A57 1.90293 0.00000 0.00032 0.00024 0.00056 1.90349 A58 1.89867 0.00002 0.00006 -0.00007 -0.00001 1.89867 A59 1.91660 0.00002 -0.00006 0.00010 0.00004 1.91664 A60 1.91332 -0.00002 0.00007 -0.00008 -0.00001 1.91332 A61 1.90319 -0.00006 0.00017 -0.00053 -0.00036 1.90283 A62 1.92450 0.00003 -0.00010 0.00039 0.00029 1.92478 A63 1.90751 0.00001 -0.00014 0.00018 0.00005 1.90755 A64 1.90229 0.00007 0.00007 0.00056 0.00063 1.90292 A65 1.87854 -0.00003 -0.00050 -0.00030 -0.00081 1.87773 A66 1.91005 -0.00002 0.00040 0.00006 0.00047 1.91052 A67 1.94009 0.00003 0.00007 0.00000 0.00007 1.94016 A68 1.92513 -0.00005 -0.00002 -0.00015 -0.00017 1.92496 A69 1.90698 -0.00001 -0.00002 -0.00017 -0.00019 1.90679 A70 1.95744 -0.00006 -0.00003 -0.00003 -0.00006 1.95738 A71 1.88744 0.00000 0.00017 -0.00009 0.00008 1.88752 A72 1.88345 0.00003 0.00002 -0.00006 -0.00004 1.88341 A73 1.92978 0.00005 -0.00014 0.00039 0.00025 1.93003 A74 1.91326 -0.00001 0.00002 -0.00023 -0.00021 1.91305 A75 1.89066 -0.00001 -0.00004 0.00002 -0.00003 1.89063 A76 1.97238 0.00010 -0.00015 0.00058 0.00043 1.97281 A77 1.89351 0.00000 -0.00013 0.00025 0.00011 1.89362 A78 1.89044 -0.00009 0.00069 -0.00063 0.00005 1.89049 A79 1.90715 -0.00005 0.00017 -0.00044 -0.00027 1.90689 A80 1.91303 0.00002 -0.00041 0.00060 0.00019 1.91322 A81 1.88531 0.00001 -0.00015 -0.00041 -0.00056 1.88475 A82 1.88261 -0.00027 -0.00019 0.00002 -0.00017 1.88243 A83 1.90332 -0.00001 0.00017 -0.00027 -0.00011 1.90321 A84 1.90524 0.00017 -0.00026 0.00007 -0.00018 1.90506 A85 1.94297 0.00008 0.00006 -0.00007 -0.00002 1.94295 A86 1.90040 0.00005 0.00005 0.00021 0.00026 1.90066 A87 1.92844 -0.00002 0.00016 0.00004 0.00020 1.92864 A88 1.92610 -0.00024 -0.00112 0.00031 -0.00082 1.92528 A89 1.90772 0.00003 -0.00036 -0.00014 -0.00049 1.90723 A90 1.91396 0.00010 -0.00025 0.00076 0.00052 1.91448 A91 1.88115 0.00003 0.00069 -0.00060 0.00007 1.88122 A92 1.95454 0.00017 0.00052 0.00026 0.00075 1.95529 A93 1.87906 -0.00009 0.00061 -0.00065 -0.00005 1.87900 A94 1.93442 -0.00008 0.00010 -0.00013 -0.00003 1.93439 A95 1.92358 0.00004 0.00003 -0.00002 0.00002 1.92360 A96 1.94218 0.00007 -0.00012 0.00034 0.00022 1.94240 A97 1.88968 0.00001 -0.00020 -0.00002 -0.00022 1.88947 A98 1.88676 0.00001 0.00007 -0.00009 -0.00002 1.88673 A99 1.88554 -0.00004 0.00011 -0.00009 0.00002 1.88556 A100 1.94781 -0.00001 0.00009 -0.00032 -0.00023 1.94758 A101 1.92100 -0.00001 0.00000 -0.00002 -0.00002 1.92097 A102 1.94524 -0.00004 0.00016 0.00022 0.00038 1.94562 A103 1.87340 -0.00000 0.00006 -0.00002 0.00004 1.87344 A104 1.89575 0.00002 -0.00004 -0.00018 -0.00023 1.89552 A105 1.87787 0.00005 -0.00028 0.00034 0.00006 1.87793 A106 1.87159 -0.00006 -0.00018 -0.00022 -0.00041 1.87119 A107 1.81411 -0.00001 -0.00033 -0.00011 -0.00044 1.81367 A108 1.94132 0.00003 -0.00019 -0.00001 -0.00020 1.94113 A109 2.01073 0.00004 0.00029 0.00005 0.00035 2.01107 A110 1.90984 0.00001 0.00027 -0.00003 0.00024 1.91008 A111 1.91429 -0.00000 0.00008 0.00030 0.00038 1.91468 A112 1.91684 -0.00011 -0.00013 -0.00034 -0.00048 1.91636 A113 1.86018 0.00007 -0.00010 0.00005 -0.00005 1.86013 A114 1.91284 -0.00003 -0.00003 0.00012 0.00008 1.91292 A115 1.96780 0.00005 0.00025 0.00010 0.00035 1.96815 A116 1.89857 0.00005 -0.00019 0.00029 0.00010 1.89867 A117 1.90702 -0.00003 0.00021 -0.00022 -0.00001 1.90701 A118 2.04067 -0.00009 0.00051 -0.00040 0.00012 2.04078 A119 1.95963 0.00009 -0.00027 0.00038 0.00011 1.95974 A120 1.97042 0.00003 0.00023 0.00006 0.00029 1.97071 A121 1.75769 -0.00001 -0.00000 0.00022 0.00022 1.75791 A122 1.85280 -0.00001 -0.00042 -0.00012 -0.00055 1.85225 A123 1.86309 -0.00002 -0.00012 -0.00013 -0.00025 1.86283 A124 1.92852 0.00000 0.00024 0.00027 0.00050 1.92903 A125 1.90213 0.00006 -0.00015 0.00039 0.00024 1.90237 A126 1.90547 -0.00003 -0.00032 -0.00012 -0.00044 1.90502 A127 1.80828 -0.00007 0.00012 0.00006 0.00018 1.80846 A128 1.97918 0.00000 0.00043 -0.00039 0.00004 1.97922 A129 1.93764 0.00003 -0.00031 -0.00017 -0.00048 1.93716 A130 2.14364 0.00005 -0.00011 0.00007 -0.00005 2.14360 A131 2.07540 0.00009 0.00023 0.00002 0.00025 2.07565 A132 2.06400 -0.00014 -0.00011 -0.00009 -0.00020 2.06380 A133 2.13762 0.00002 0.00022 -0.00021 0.00001 2.13763 A134 2.12938 -0.00046 0.00035 -0.00069 -0.00035 2.12903 A135 2.01617 0.00044 -0.00056 0.00088 0.00032 2.01649 A136 2.07307 -0.00003 -0.00001 -0.00007 -0.00008 2.07299 A137 2.13102 0.00001 -0.00000 0.00004 0.00004 2.13106 A138 2.07900 0.00002 0.00001 0.00003 0.00005 2.07905 A139 2.25609 0.00005 0.00011 0.00014 0.00024 2.25633 A140 1.83364 -0.00002 -0.00000 -0.00006 -0.00006 1.83359 A141 2.19345 -0.00003 -0.00010 -0.00008 -0.00018 2.19326 A142 2.30998 -0.00001 0.00002 -0.00003 -0.00001 2.30997 A143 1.94374 0.00001 -0.00003 -0.00000 -0.00003 1.94371 A144 2.02943 0.00000 0.00001 0.00003 0.00004 2.02947 A145 1.98372 -0.00011 0.00005 -0.00009 -0.00004 1.98369 A146 2.12111 0.00008 -0.00005 0.00014 0.00009 2.12120 A147 2.17828 0.00003 -0.00000 -0.00004 -0.00005 2.17823 A148 2.24202 -0.00000 -0.00001 0.00006 0.00005 2.24207 A149 2.02046 0.00000 -0.00000 -0.00002 -0.00003 2.02044 A150 2.02069 0.00000 0.00003 -0.00004 -0.00002 2.02067 D1 3.04774 -0.00003 -0.00009 0.00022 0.00013 3.04787 D2 0.96610 0.00002 -0.00029 0.00084 0.00055 0.96665 D3 -1.12980 0.00001 -0.00013 0.00060 0.00047 -1.12932 D4 2.48719 -0.00029 0.00144 0.00538 0.00683 2.49402 D5 0.60732 0.00013 0.00157 0.00498 0.00655 0.61387 D6 -1.65565 0.00016 0.00153 0.00498 0.00650 -1.64914 D7 -0.90969 0.00014 -0.00345 -0.00358 -0.00702 -0.91672 D8 0.95743 -0.00024 -0.00337 -0.00428 -0.00765 0.94978 D9 -3.01854 -0.00017 -0.00367 -0.00348 -0.00715 -3.02569 D10 -0.78495 0.00022 0.01658 0.00277 0.01935 -0.76560 D11 -2.62927 0.00019 0.01649 0.00382 0.02032 -2.60896 D12 1.39634 0.00007 0.01680 0.00299 0.01979 1.41613 D13 -2.25060 -0.00023 -0.00828 -0.00441 -0.01269 -2.26328 D14 2.17610 -0.00021 -0.00839 -0.00520 -0.01360 2.16250 D15 -0.03672 -0.00038 -0.00823 -0.00573 -0.01397 -0.05069 D16 2.99738 -0.00047 0.00268 -0.00414 -0.00146 2.99592 D17 -1.37928 -0.00027 0.00351 -0.00356 -0.00005 -1.37933 D18 0.83956 -0.00009 0.00330 -0.00286 0.00043 0.83999 D19 -1.53778 -0.00006 0.00132 -0.00031 0.00102 -1.53677 D20 2.91196 0.00016 0.00098 -0.00017 0.00081 2.91277 D21 0.65831 -0.00003 0.00088 -0.00022 0.00065 0.65896 D22 3.05011 0.00007 -0.00149 -0.00193 -0.00343 3.04669 D23 -1.37245 0.00004 -0.00140 -0.00212 -0.00351 -1.37596 D24 0.83831 0.00007 -0.00162 -0.00200 -0.00362 0.83469 D25 -1.78422 0.00011 -0.00113 0.00138 0.00025 -1.78396 D26 2.66506 0.00005 -0.00109 0.00120 0.00011 2.66518 D27 0.43637 0.00003 -0.00078 0.00110 0.00032 0.43669 D28 2.83978 -0.00004 -0.00062 -0.00180 -0.00242 2.83736 D29 -1.60375 -0.00002 -0.00055 -0.00180 -0.00235 -1.60611 D30 0.62259 0.00000 -0.00074 -0.00163 -0.00237 0.62022 D31 -2.85394 0.00019 0.00823 0.00918 0.01741 -2.83653 D32 1.32331 0.00013 0.00841 0.00904 0.01744 1.34075 D33 -0.74727 0.00017 0.00849 0.00938 0.01787 -0.72940 D34 -2.99396 -0.00007 0.00316 0.00410 0.00726 -2.98670 D35 -0.88156 -0.00014 0.00321 0.00387 0.00708 -0.87448 D36 1.22685 -0.00008 0.00335 0.00380 0.00715 1.23400 D37 -1.49753 -0.00001 0.00457 0.00045 0.00502 -1.49251 D38 2.80966 0.00003 0.00438 0.00002 0.00440 2.81406 D39 0.69060 -0.00003 0.00506 0.00006 0.00511 0.69571 D40 -1.90768 0.00007 -0.00094 0.00163 0.00069 -1.90699 D41 0.27033 -0.00014 -0.00093 0.00118 0.00025 0.27058 D42 2.31588 -0.00004 -0.00057 0.00155 0.00098 2.31686 D43 1.19140 -0.00006 -0.00034 -0.00134 -0.00168 1.18972 D44 -3.07289 -0.00007 -0.00019 -0.00104 -0.00123 -3.07412 D45 -0.96568 -0.00000 -0.00038 -0.00089 -0.00127 -0.96695 D46 -2.80018 -0.00003 -0.00152 -0.00130 -0.00282 -2.80300 D47 -0.66317 -0.00002 -0.00144 -0.00141 -0.00285 -0.66602 D48 1.39544 -0.00001 -0.00163 -0.00112 -0.00275 1.39269 D49 2.47000 0.00006 0.00221 0.00251 0.00471 2.47472 D50 0.33328 0.00002 0.00204 0.00255 0.00460 0.33787 D51 -1.72842 0.00003 0.00187 0.00272 0.00459 -1.72382 D52 -1.35724 0.00005 0.00298 0.00113 0.00412 -1.35312 D53 2.80817 0.00005 0.00296 0.00113 0.00410 2.81227 D54 0.76581 0.00009 0.00285 0.00183 0.00468 0.77049 D55 1.87666 -0.00005 0.00456 -0.00306 0.00150 1.87816 D56 -0.24111 -0.00005 0.00454 -0.00306 0.00148 -0.23963 D57 -2.28347 -0.00001 0.00443 -0.00236 0.00206 -2.28141 D58 0.04070 -0.00005 0.00132 -0.00317 -0.00185 0.03885 D59 -3.08249 -0.00004 0.00045 -0.00253 -0.00209 -3.08459 D60 3.08995 0.00005 -0.00027 0.00103 0.00077 3.09072 D61 -0.03325 0.00006 -0.00115 0.00166 0.00052 -0.03272 D62 1.44853 -0.00006 0.00069 -0.00289 -0.00220 1.44633 D63 -2.70222 -0.00003 0.00061 -0.00249 -0.00187 -2.70409 D64 -0.66054 -0.00003 0.00066 -0.00255 -0.00188 -0.66243 D65 -1.64522 -0.00002 -0.00036 -0.00083 -0.00118 -1.64640 D66 0.48722 0.00001 -0.00043 -0.00042 -0.00085 0.48637 D67 2.52889 0.00001 -0.00038 -0.00048 -0.00086 2.52803 D68 0.02078 -0.00001 0.00061 -0.00121 -0.00059 0.02019 D69 -3.11434 0.00006 0.00034 0.00177 0.00211 -3.11223 D70 3.11445 -0.00005 0.00167 -0.00327 -0.00160 3.11285 D71 -0.02067 0.00002 0.00139 -0.00029 0.00109 -0.01958 D72 0.16263 -0.00002 0.00044 -0.00146 -0.00102 0.16161 D73 -2.99378 -0.00001 0.00033 -0.00104 -0.00071 -2.99449 D74 2.99042 0.00001 -0.00029 0.00100 0.00071 2.99113 D75 -0.16599 0.00002 -0.00040 0.00142 0.00102 -0.16497 D76 2.63594 -0.00000 0.00153 -0.00025 0.00128 2.63722 D77 0.62639 0.00003 0.00189 0.00001 0.00190 0.62829 D78 -1.53962 -0.00000 0.00135 -0.00041 0.00094 -1.53869 D79 -0.63385 0.00002 -0.00147 0.00099 -0.00048 -0.63433 D80 -2.64340 0.00005 -0.00111 0.00125 0.00014 -2.64326 D81 1.47378 0.00002 -0.00165 0.00083 -0.00082 1.47295 D82 -0.08708 0.00001 -0.00284 0.00079 -0.00205 -0.08913 D83 3.05028 0.00001 -0.00229 0.00056 -0.00172 3.04856 D84 -3.12009 -0.00003 -0.00027 -0.00025 -0.00052 -3.12061 D85 0.01727 -0.00003 0.00028 -0.00048 -0.00020 0.01707 D86 -3.05734 0.00005 0.00202 0.00013 0.00215 -3.05519 D87 0.09657 -0.00000 0.00242 -0.00058 0.00185 0.09842 D88 -0.01990 0.00005 -0.00039 0.00114 0.00074 -0.01916 D89 3.13401 -0.00000 0.00001 0.00043 0.00044 3.13445 D90 3.13075 0.00003 0.00065 0.00042 0.00107 3.13182 D91 -0.00116 0.00003 -0.00012 0.00090 0.00078 -0.00039 D92 0.01301 -0.00005 0.00032 -0.00125 -0.00093 0.01208 D93 -3.14138 0.00001 -0.00010 -0.00051 -0.00061 3.14120 D94 3.12032 0.00001 -0.00013 0.00071 0.00058 3.12089 D95 -0.00690 0.00000 -0.00003 0.00030 0.00027 -0.00663 D96 0.00146 -0.00004 -0.00039 -0.00094 -0.00133 0.00013 D97 3.13849 0.00007 0.00031 0.00169 0.00200 3.14049 D98 3.13800 -0.00002 0.00053 -0.00069 -0.00016 3.13784 D99 0.00144 -0.00003 -0.00012 -0.00042 -0.00054 0.00089 D100 0.00140 0.00004 0.00045 0.00096 0.00142 0.00282 D101 -3.13563 -0.00006 -0.00025 -0.00167 -0.00192 -3.13754 D102 -0.88224 -0.00002 0.00302 0.00132 0.00434 -0.87789 D103 -2.98654 -0.00007 0.00306 0.00116 0.00422 -2.98232 D104 1.18135 0.00003 0.00290 0.00119 0.00409 1.18544 D105 1.18201 -0.00003 0.00284 0.00125 0.00409 1.18610 D106 -0.92229 -0.00008 0.00288 0.00108 0.00396 -0.91833 D107 -3.03758 0.00002 0.00271 0.00112 0.00383 -3.03375 D108 -2.94381 -0.00000 0.00292 0.00186 0.00478 -2.93903 D109 1.23507 -0.00005 0.00296 0.00170 0.00465 1.23972 D110 -0.88023 0.00005 0.00279 0.00173 0.00452 -0.87570 D111 -3.05187 -0.00005 0.00189 0.00191 0.00381 -3.04806 D112 -0.98414 -0.00002 0.00136 0.00189 0.00325 -0.98089 D113 1.13392 -0.00004 0.00137 0.00158 0.00294 1.13687 D114 1.15092 0.00001 0.00183 0.00199 0.00382 1.15474 D115 -3.06454 0.00004 0.00129 0.00197 0.00326 -3.06127 D116 -0.94647 0.00002 0.00130 0.00166 0.00296 -0.94352 D117 -0.97130 -0.00005 0.00200 0.00146 0.00345 -0.96785 D118 1.09643 -0.00002 0.00146 0.00144 0.00290 1.09932 D119 -3.06870 -0.00004 0.00147 0.00112 0.00259 -3.06610 D120 -0.89960 -0.00002 0.00108 -0.00047 0.00062 -0.89898 D121 -2.99119 0.00000 0.00124 -0.00035 0.00089 -2.99029 D122 1.20058 -0.00001 0.00116 -0.00045 0.00072 1.20130 D123 1.11137 -0.00000 0.00100 -0.00067 0.00033 1.11170 D124 -0.98022 0.00001 0.00115 -0.00055 0.00060 -0.97962 D125 -3.07164 -0.00000 0.00108 -0.00065 0.00043 -3.07121 D126 -3.06159 -0.00000 0.00092 -0.00065 0.00027 -3.06132 D127 1.13000 0.00002 0.00108 -0.00053 0.00054 1.13055 D128 -0.96141 0.00000 0.00100 -0.00063 0.00037 -0.96105 D129 0.90476 0.00003 -0.00143 0.00204 0.00061 0.90536 D130 2.98288 0.00002 -0.00130 0.00180 0.00050 2.98338 D131 -1.21822 0.00005 -0.00155 0.00234 0.00080 -1.21742 D132 -1.10531 0.00001 -0.00146 0.00254 0.00108 -1.10423 D133 0.97282 -0.00001 -0.00133 0.00230 0.00097 0.97379 D134 3.05490 0.00002 -0.00157 0.00284 0.00127 3.05617 D135 3.06598 -0.00002 -0.00122 0.00233 0.00112 3.06709 D136 -1.13908 -0.00003 -0.00109 0.00209 0.00101 -1.13807 D137 0.94300 0.00000 -0.00133 0.00264 0.00131 0.94431 D138 -0.35126 0.00005 0.00019 -0.00219 -0.00200 -0.35325 D139 2.77267 0.00004 0.00103 -0.00280 -0.00177 2.77091 D140 1.79327 0.00001 0.00021 -0.00212 -0.00191 1.79136 D141 -1.36599 -0.00001 0.00105 -0.00273 -0.00168 -1.36767 D142 -2.38673 -0.00004 0.00001 -0.00224 -0.00224 -2.38897 D143 0.73720 -0.00006 0.00085 -0.00285 -0.00201 0.73519 D144 3.09066 -0.00000 0.00062 -0.00198 -0.00137 3.08930 D145 0.98252 0.00000 0.00051 -0.00212 -0.00161 0.98091 D146 -1.10075 -0.00001 0.00064 -0.00224 -0.00160 -1.10234 D147 -1.10253 -0.00000 0.00068 -0.00222 -0.00154 -1.10406 D148 3.07251 -0.00000 0.00058 -0.00236 -0.00178 3.07074 D149 0.98925 -0.00001 0.00071 -0.00247 -0.00177 0.98748 D150 0.99191 -0.00001 0.00055 -0.00208 -0.00153 0.99038 D151 -1.11624 -0.00000 0.00045 -0.00222 -0.00177 -1.11801 D152 3.08369 -0.00001 0.00058 -0.00234 -0.00176 3.08193 D153 -2.99748 0.00005 -0.00161 -0.00037 -0.00196 -2.99945 D154 -0.93159 -0.00004 -0.00166 -0.00101 -0.00266 -0.93425 D155 1.12457 -0.00007 -0.00127 -0.00143 -0.00271 1.12186 D156 -0.88745 0.00008 -0.00176 0.00003 -0.00173 -0.88917 D157 1.17845 -0.00001 -0.00182 -0.00062 -0.00242 1.17602 D158 -3.04857 -0.00004 -0.00143 -0.00104 -0.00247 -3.05105 D159 1.17542 0.00007 -0.00208 -0.00038 -0.00245 1.17297 D160 -3.04187 -0.00002 -0.00213 -0.00102 -0.00315 -3.04502 D161 -0.98570 -0.00005 -0.00174 -0.00144 -0.00320 -0.98890 D162 1.05559 -0.00018 0.00070 0.00068 0.00138 1.05697 D163 3.12715 -0.00013 0.00065 0.00058 0.00123 3.12837 D164 -1.03788 -0.00010 0.00094 0.00056 0.00151 -1.03637 D165 -1.03188 -0.00004 0.00058 0.00104 0.00163 -1.03025 D166 1.03968 0.00001 0.00053 0.00095 0.00147 1.04115 D167 -3.12535 0.00004 0.00082 0.00093 0.00175 -3.12360 D168 3.12108 -0.00010 0.00032 0.00089 0.00121 3.12229 D169 -1.09055 -0.00005 0.00026 0.00079 0.00105 -1.08950 D170 1.02761 -0.00002 0.00055 0.00078 0.00133 1.02894 D171 0.67561 -0.00002 -0.01434 0.00359 -0.01074 0.66487 D172 -2.47242 -0.00009 -0.01405 0.00063 -0.01342 -2.48585 D173 -1.40647 0.00006 -0.01370 0.00395 -0.00973 -1.41620 D174 1.72868 -0.00001 -0.01342 0.00100 -0.01241 1.71627 D175 2.81311 0.00005 -0.01510 0.00498 -0.01014 2.80297 D176 -0.33493 -0.00002 -0.01482 0.00202 -0.01282 -0.34775 D177 2.83861 0.00006 0.00014 0.00013 0.00027 2.83888 D178 0.71069 -0.00000 0.00021 -0.00029 -0.00008 0.71060 D179 -1.22849 0.00002 0.00047 -0.00019 0.00028 -1.22821 D180 -1.40225 -0.00001 -0.00014 -0.00019 -0.00034 -1.40259 D181 2.75301 -0.00006 -0.00008 -0.00061 -0.00069 2.75232 D182 0.81383 -0.00004 0.00019 -0.00051 -0.00033 0.81351 D183 0.76142 0.00003 0.00050 0.00005 0.00055 0.76197 D184 -1.36651 -0.00003 0.00057 -0.00037 0.00020 -1.36631 D185 2.97750 -0.00000 0.00083 -0.00026 0.00057 2.97807 D186 -1.90413 -0.00005 -0.00178 -0.00325 -0.00503 -1.90916 D187 0.13096 -0.00002 -0.00177 -0.00265 -0.00442 0.12654 D188 2.23326 -0.00002 -0.00184 -0.00302 -0.00486 2.22840 D189 2.27473 0.00000 -0.00169 -0.00292 -0.00462 2.27012 D190 -1.97335 0.00004 -0.00169 -0.00232 -0.00401 -1.97736 D191 0.12894 0.00004 -0.00176 -0.00269 -0.00445 0.12449 D192 0.16138 -0.00007 -0.00176 -0.00320 -0.00496 0.15642 D193 2.19648 -0.00003 -0.00176 -0.00260 -0.00435 2.19212 D194 -1.98441 -0.00003 -0.00183 -0.00297 -0.00480 -1.98921 D195 -0.62393 0.00007 0.00067 0.00240 0.00307 -0.62086 D196 -2.67751 0.00008 0.00040 0.00189 0.00229 -2.67522 D197 1.47543 0.00010 -0.00003 0.00241 0.00238 1.47781 D198 1.56002 0.00001 0.00114 0.00226 0.00340 1.56342 D199 -0.49356 0.00002 0.00087 0.00175 0.00262 -0.49095 D200 -2.62381 0.00003 0.00044 0.00227 0.00271 -2.62110 D201 -2.79196 -0.00001 0.00064 0.00217 0.00281 -2.78915 D202 1.43765 -0.00001 0.00037 0.00166 0.00203 1.43967 D203 -0.69260 0.00001 -0.00006 0.00217 0.00212 -0.69048 D204 0.03406 0.00001 -0.00040 0.00022 -0.00019 0.03388 D205 -3.11758 0.00000 0.00040 -0.00028 0.00012 -3.11746 D206 -3.12240 0.00001 -0.00051 0.00064 0.00013 -3.12228 D207 0.00914 0.00001 0.00030 0.00013 0.00043 0.00957 D208 -0.01055 -0.00000 -0.00011 -0.00024 -0.00035 -0.01090 D209 3.13902 0.00000 -0.00075 0.00015 -0.00059 3.13842 D210 3.12701 -0.00000 0.00042 -0.00046 -0.00004 3.12696 D211 -0.00661 0.00000 -0.00022 -0.00006 -0.00029 -0.00689 Item Value Threshold Converged? Maximum Force 0.001313 0.002500 YES RMS Force 0.000123 0.001667 YES Maximum Displacement 0.121109 0.010000 NO RMS Displacement 0.028821 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H36N7O16P3S)] Deg. of freedom 246 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 12.988662 1.036179 0.875856 2 15 0 -0.547614 -4.335825 -1.722139 3 15 0 -3.241540 -3.534669 -0.911410 4 15 0 -6.875572 0.288721 2.850358 5 8 0 -1.739693 -4.002722 -0.587065 6 8 0 0.745633 -3.769010 -0.995636 7 8 0 -3.363479 -2.265114 0.038388 8 8 0 -5.828660 1.224187 2.076236 9 8 0 -0.841682 -3.276802 -2.881415 10 8 0 -4.205912 -4.599470 -0.192612 11 8 0 -6.915122 0.968691 4.307394 12 8 0 -8.269099 0.746940 2.185013 13 8 0 1.363782 0.261158 -0.275222 14 8 0 -5.466694 3.243645 0.380396 15 8 0 -3.108502 0.519268 0.302966 16 8 0 -0.485439 -5.766526 -2.051492 17 8 0 -3.494905 -3.344426 -2.367768 18 8 0 -6.598351 -1.167728 2.829893 19 8 0 3.853946 0.992108 -0.200328 20 8 0 8.464613 0.516914 2.441513 21 7 0 4.398888 -0.314959 1.575698 22 7 0 8.945695 0.884024 0.249839 23 7 0 -0.088049 5.526004 -3.186791 24 7 0 -2.411137 2.579275 -0.485894 25 7 0 -0.427187 3.002900 -1.483584 26 7 0 -2.281452 6.024736 -2.602006 27 7 0 -3.635754 4.588785 -1.219482 28 6 0 2.268950 -2.022502 -0.238095 29 6 0 2.200905 -0.615426 0.449936 30 6 0 11.318230 0.279344 0.654900 31 6 0 0.797882 -2.413915 -0.472594 32 6 0 10.284291 1.401419 0.499156 33 6 0 5.683945 0.334323 1.825141 34 6 0 -4.524522 -1.404478 -0.065430 35 6 0 6.773404 -0.087264 0.828896 36 6 0 3.004524 -1.942999 -1.586588 37 6 0 2.935602 -3.059088 0.684457 38 6 0 -3.350546 1.911745 0.405380 39 6 0 -4.270084 -0.175708 0.786007 40 6 0 -4.840184 2.059171 0.022157 41 6 0 -5.443209 0.838830 0.741815 42 6 0 3.569324 0.084524 0.583710 43 6 0 8.130485 0.464955 1.262001 44 6 0 -1.219389 5.198450 -2.521866 45 6 0 -2.561294 3.781463 -1.150969 46 6 0 -1.326933 4.014005 -1.763778 47 6 0 -1.101424 2.178543 -0.718908 48 6 0 -3.402372 5.679505 -1.960705 49 1 0 13.648470 -0.118149 1.107175 50 1 0 -1.811880 -3.222609 -3.075741 51 1 0 -4.392267 -5.359446 -0.770892 52 1 0 -6.383962 0.451022 4.935078 53 1 0 -8.964206 0.088032 2.350462 54 1 0 1.964088 0.919862 -0.685054 55 1 0 -5.047463 3.939888 -0.181647 56 1 0 4.086337 -1.034675 2.211404 57 1 0 8.627605 0.794292 -0.704568 58 1 0 -0.022939 6.442119 -3.604731 59 1 0 0.751911 4.989057 -3.031774 60 1 0 1.767462 -0.752332 1.452795 61 1 0 11.064131 -0.319710 1.532248 62 1 0 11.319398 -0.361189 -0.232281 63 1 0 0.230311 -2.398644 0.464448 64 1 0 0.334051 -1.731496 -1.184890 65 1 0 10.554861 2.061576 -0.331308 66 1 0 10.249157 1.997629 1.414790 67 1 0 6.006560 0.085983 2.837720 68 1 0 5.537801 1.417427 1.773154 69 1 0 -4.677631 -1.136289 -1.115671 70 1 0 -5.399110 -1.932580 0.326743 71 1 0 6.846424 -1.182782 0.813710 72 1 0 6.499012 0.241261 -0.178659 73 1 0 2.468776 -3.074524 1.679132 74 1 0 2.583715 -1.150487 -2.213418 75 1 0 2.911532 -2.891010 -2.124310 76 1 0 4.071073 -1.735846 -1.446316 77 1 0 2.831184 -4.060842 0.260030 78 1 0 4.005315 -2.860093 0.803778 79 1 0 -3.195253 2.268303 1.434699 80 1 0 -4.104839 -0.492095 1.821333 81 1 0 -4.900304 1.851480 -1.060424 82 1 0 -6.321776 0.464139 0.208630 83 1 0 -0.708530 1.261033 -0.303749 84 1 0 -4.232756 6.375803 -2.052007 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0595995 0.0203916 0.0174374 808 basis functions, 1584 primitive gaussians, 808 cartesian basis functions 200 alpha electrons 200 beta electrons nuclear repulsion energy 7427.0797675725 Hartrees. NAtoms= 84 NActive= 84 NUniq= 84 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) (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) (A) (A) (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= 9.98D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -3831.28784287 A.U. after 10 cycles Convg = 0.7165D-08 -V/T = 2.0071 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001126976 RMS 0.000158990 Step number 45 out of a maximum of 457 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.56D+00 RLast= 7.03D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00202 0.00218 0.00235 0.00249 0.00258 Eigenvalues --- 0.00284 0.00320 0.00346 0.00446 0.00491 Eigenvalues --- 0.00585 0.00741 0.00798 0.01190 0.01364 Eigenvalues --- 0.01427 0.01685 0.01812 0.01901 0.01990 Eigenvalues --- 0.02104 0.02156 0.02195 0.02224 0.02311 Eigenvalues --- 0.02333 0.02368 0.02438 0.02465 0.02502 Eigenvalues --- 0.02614 0.02705 0.02814 0.02893 0.02975 Eigenvalues --- 0.03127 0.03178 0.03283 0.03384 0.03542 Eigenvalues --- 0.04051 0.04243 0.04405 0.04464 0.04481 Eigenvalues --- 0.04532 0.04576 0.04884 0.05059 0.05065 Eigenvalues --- 0.05127 0.05164 0.05313 0.05368 0.05372 Eigenvalues --- 0.05401 0.05449 0.05467 0.05498 0.05504 Eigenvalues --- 0.05534 0.05554 0.05594 0.05599 0.05643 Eigenvalues --- 0.05663 0.05752 0.05774 0.05806 0.05853 Eigenvalues --- 0.06012 0.06153 0.06486 0.06584 0.06723 Eigenvalues --- 0.07032 0.07467 0.07755 0.08996 0.09185 Eigenvalues --- 0.09341 0.09771 0.09854 0.10590 0.10895 Eigenvalues --- 0.11297 0.11719 0.11914 0.12888 0.12956 Eigenvalues --- 0.13243 0.13554 0.13643 0.13719 0.14056 Eigenvalues --- 0.14167 0.14253 0.14299 0.14498 0.15260 Eigenvalues --- 0.15551 0.15746 0.15827 0.15966 0.15977 Eigenvalues --- 0.15993 0.15997 0.16000 0.16002 0.16004 Eigenvalues --- 0.16013 0.16024 0.16035 0.16060 0.16107 Eigenvalues --- 0.16137 0.16184 0.16284 0.16490 0.16581 Eigenvalues --- 0.16768 0.17132 0.17823 0.17964 0.18466 Eigenvalues --- 0.18969 0.19323 0.20568 0.20811 0.20996 Eigenvalues --- 0.21598 0.21652 0.21723 0.21826 0.21917 Eigenvalues --- 0.22038 0.22088 0.22175 0.22277 0.22428 Eigenvalues --- 0.22870 0.22950 0.23317 0.23974 0.24294 Eigenvalues --- 0.24506 0.24836 0.24892 0.25001 0.25005 Eigenvalues --- 0.25227 0.25355 0.25530 0.25599 0.25813 Eigenvalues --- 0.26039 0.26359 0.26436 0.26590 0.26953 Eigenvalues --- 0.27322 0.27611 0.27780 0.28034 0.28761 Eigenvalues --- 0.29672 0.33625 0.33867 0.33953 0.33981 Eigenvalues --- 0.34130 0.34151 0.34214 0.34232 0.34294 Eigenvalues --- 0.34301 0.34334 0.34414 0.34438 0.34466 Eigenvalues --- 0.34491 0.34529 0.34546 0.34579 0.34674 Eigenvalues --- 0.34679 0.34708 0.34980 0.35177 0.36066 Eigenvalues --- 0.36680 0.36985 0.38741 0.38825 0.39291 Eigenvalues --- 0.40508 0.41141 0.41404 0.42988 0.43269 Eigenvalues --- 0.44235 0.44364 0.45758 0.47662 0.48257 Eigenvalues --- 0.49331 0.50093 0.50481 0.50980 0.51567 Eigenvalues --- 0.51712 0.52344 0.52938 0.53420 0.55303 Eigenvalues --- 0.55545 0.56432 0.58574 0.60060 0.61100 Eigenvalues --- 0.61303 0.61907 0.63990 0.64648 0.65816 Eigenvalues --- 0.69880 0.70633 0.76633 0.77002 0.77329 Eigenvalues --- 0.77451 0.79957 0.88973 0.90665 0.93399 Eigenvalues --- 0.93831 0.94771 0.97402 0.98868 0.99156 Eigenvalues --- 1.00255 1.00459 1.01196 1.01739 1.02518 Eigenvalues --- 2.423641000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.457 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.39103 0.18234 -0.60302 -0.01414 -0.01124 DIIS coeff's: 0.05681 0.01361 0.02529 -0.00144 -0.02599 DIIS coeff's: -0.01326 Cosine: 0.760 > 0.500 Length: 1.188 GDIIS step was calculated using 11 of the last 44 vectors. Iteration 1 RMS(Cart)= 0.05829946 RMS(Int)= 0.00019457 Iteration 2 RMS(Cart)= 0.00072132 RMS(Int)= 0.00001026 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00001026 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.49061 -0.00002 0.00009 -0.00007 0.00002 3.49063 R2 2.55031 0.00001 -0.00001 0.00002 0.00001 2.55032 R3 3.17361 -0.00040 -0.00057 -0.00035 -0.00092 3.17270 R4 3.00078 0.00016 -0.00098 -0.00007 -0.00105 2.99973 R5 3.01879 0.00028 0.00061 0.00028 0.00089 3.01968 R6 2.77683 -0.00005 0.00013 0.00001 0.00014 2.77697 R7 3.03524 -0.00067 0.00202 0.00027 0.00229 3.03753 R8 3.00505 -0.00039 -0.00022 -0.00051 -0.00072 3.00433 R9 3.03564 -0.00039 0.00059 -0.00025 0.00034 3.03598 R10 2.81649 0.00002 -0.00028 0.00014 -0.00014 2.81635 R11 3.02969 0.00031 -0.00058 0.00010 -0.00049 3.02920 R12 3.03939 0.00018 -0.00045 -0.00003 -0.00048 3.03891 R13 3.04391 0.00007 0.00008 0.00004 0.00013 3.04403 R14 2.80197 -0.00003 0.00002 0.00002 0.00004 2.80201 R15 2.74667 0.00010 -0.00003 -0.00002 -0.00005 2.74661 R16 2.73814 -0.00023 -0.00010 -0.00000 -0.00010 2.73804 R17 2.72393 -0.00002 -0.00003 -0.00008 -0.00011 2.72382 R18 1.87263 0.00020 -0.00025 0.00037 0.00012 1.87274 R19 1.83868 0.00003 0.00001 0.00012 0.00013 1.83881 R20 1.83615 -0.00002 -0.00003 0.00001 -0.00002 1.83613 R21 1.83674 -0.00002 -0.00002 0.00002 -0.00000 1.83674 R22 2.66915 0.00015 0.00029 -0.00026 0.00003 2.66918 R23 1.85369 0.00009 -0.00016 0.00011 -0.00005 1.85364 R24 2.62109 0.00012 -0.00032 -0.00001 -0.00033 2.62076 R25 1.86730 0.00011 -0.00002 0.00003 0.00001 1.86731 R26 2.67786 -0.00019 0.00024 -0.00000 0.00024 2.67810 R27 2.71595 -0.00009 0.00012 -0.00006 0.00005 2.71600 R28 2.32938 0.00015 -0.00016 0.00011 -0.00006 2.32932 R29 2.31874 -0.00009 -0.00025 0.00005 -0.00020 2.31854 R30 2.76130 -0.00003 -0.00040 0.00005 -0.00035 2.76096 R31 2.55763 -0.00040 0.00022 -0.00033 -0.00011 2.55752 R32 1.90834 -0.00001 0.00001 -0.00006 -0.00005 1.90830 R33 2.75258 0.00000 -0.00013 0.00005 -0.00008 2.75250 R34 2.58047 0.00002 0.00026 -0.00008 0.00018 2.58065 R35 1.90865 -0.00010 0.00010 -0.00008 0.00003 1.90867 R36 2.55592 0.00002 -0.00014 -0.00005 -0.00019 2.55572 R37 1.90683 -0.00002 -0.00000 -0.00001 -0.00001 1.90682 R38 1.90654 -0.00003 0.00001 -0.00002 -0.00001 1.90653 R39 2.75307 -0.00013 -0.00028 -0.00021 -0.00049 2.75258 R40 2.61174 -0.00015 0.00003 0.00009 0.00012 2.61186 R41 2.62545 0.00028 -0.00009 0.00016 0.00007 2.62552 R42 2.61192 0.00004 -0.00001 0.00003 0.00002 2.61193 R43 2.47755 -0.00002 0.00001 -0.00016 -0.00015 2.47740 R44 2.54738 0.00003 -0.00003 -0.00001 -0.00004 2.54735 R45 2.52610 0.00005 -0.00003 -0.00001 -0.00004 2.52606 R46 2.54302 -0.00004 0.00008 0.00001 0.00010 2.54311 R47 2.53079 -0.00002 -0.00006 -0.00000 -0.00006 2.53072 R48 2.96264 0.00003 0.00032 0.00009 0.00041 2.96305 R49 2.91057 -0.00006 -0.00012 0.00029 0.00017 2.91074 R50 2.90663 0.00003 -0.00010 0.00004 -0.00006 2.90657 R51 2.90922 -0.00003 -0.00013 0.00011 -0.00002 2.90920 R52 2.91557 0.00005 -0.00054 0.00022 -0.00031 2.91526 R53 2.08071 0.00001 -0.00008 -0.00002 -0.00010 2.08061 R54 2.89834 0.00001 0.00004 0.00004 0.00008 2.89841 R55 2.06419 0.00001 -0.00002 0.00001 -0.00001 2.06418 R56 2.06783 -0.00001 0.00003 -0.00002 0.00001 2.06783 R57 2.07045 0.00000 0.00004 0.00002 0.00007 2.07052 R58 2.05989 0.00001 -0.00024 -0.00003 -0.00026 2.05963 R59 2.06896 -0.00001 -0.00002 -0.00004 -0.00006 2.06890 R60 2.06585 0.00000 0.00007 -0.00000 0.00007 2.06592 R61 2.90131 -0.00011 -0.00013 -0.00015 -0.00028 2.90102 R62 2.06237 -0.00004 0.00013 -0.00010 0.00003 2.06240 R63 2.06765 0.00007 0.00010 0.00008 0.00018 2.06784 R64 2.86564 -0.00006 -0.00015 0.00006 -0.00009 2.86555 R65 2.06869 0.00000 0.00000 -0.00001 -0.00000 2.06868 R66 2.06802 0.00001 -0.00001 -0.00001 -0.00002 2.06800 R67 2.88714 -0.00001 -0.00014 0.00009 -0.00005 2.88709 R68 2.07502 0.00010 -0.00002 0.00016 0.00014 2.07516 R69 2.06870 -0.00002 -0.00027 0.00006 -0.00021 2.06849 R70 2.06843 -0.00002 0.00018 -0.00009 0.00009 2.06852 R71 2.06708 0.00001 0.00008 -0.00003 0.00005 2.06713 R72 2.07019 -0.00001 -0.00003 -0.00001 -0.00004 2.07015 R73 2.07659 0.00004 -0.00011 0.00010 -0.00001 2.07658 R74 2.06539 0.00000 0.00002 -0.00001 0.00000 2.06539 R75 2.06847 0.00003 0.00000 0.00006 0.00006 2.06853 R76 2.91999 0.00005 0.00019 -0.00000 0.00019 2.92018 R77 2.07934 0.00001 -0.00001 0.00008 0.00006 2.07941 R78 2.93210 0.00002 -0.00022 0.00020 -0.00003 2.93207 R79 2.06949 0.00004 -0.00002 0.00008 0.00006 2.06955 R80 2.90967 0.00030 0.00023 0.00055 0.00078 2.91045 R81 2.08618 -0.00002 0.00017 -0.00012 0.00005 2.08623 R82 2.06712 -0.00001 -0.00002 0.00005 0.00003 2.06715 R83 2.66523 -0.00003 0.00012 -0.00004 0.00008 2.66531 R84 2.64106 -0.00005 0.00012 -0.00002 0.00009 2.64116 R85 2.04278 0.00010 -0.00017 0.00007 -0.00010 2.04268 R86 2.05512 -0.00001 0.00003 0.00002 0.00005 2.05517 A1 1.68321 -0.00001 0.00008 -0.00007 0.00001 1.68322 A2 1.77018 -0.00025 -0.00172 -0.00005 -0.00176 1.76842 A3 1.80115 0.00009 -0.00017 0.00029 0.00012 1.80127 A4 1.95480 0.00013 0.00200 0.00023 0.00223 1.95703 A5 1.81862 -0.00036 0.00057 0.00045 0.00103 1.81965 A6 1.99942 0.00041 0.00030 -0.00038 -0.00007 1.99935 A7 2.08357 -0.00009 -0.00119 -0.00044 -0.00163 2.08194 A8 1.75558 -0.00093 -0.00056 -0.00022 -0.00078 1.75480 A9 1.85232 0.00059 0.00000 0.00058 0.00058 1.85290 A10 1.97520 -0.00004 -0.00091 0.00025 -0.00066 1.97454 A11 1.78841 0.00022 0.00066 0.00032 0.00098 1.78939 A12 2.05860 0.00017 -0.00022 -0.00057 -0.00080 2.05781 A13 2.00401 -0.00004 0.00098 -0.00025 0.00073 2.00474 A14 1.77909 0.00002 0.00002 0.00009 0.00011 1.77920 A15 1.77164 0.00005 0.00025 0.00015 0.00040 1.77204 A16 2.03129 -0.00009 0.00004 -0.00025 -0.00021 2.03108 A17 1.80560 -0.00005 -0.00032 -0.00016 -0.00049 1.80512 A18 2.01792 0.00003 0.00023 0.00025 0.00048 2.01840 A19 2.02136 0.00003 -0.00022 -0.00007 -0.00029 2.02107 A20 2.19571 -0.00041 -0.00162 -0.00018 -0.00180 2.19391 A21 2.12551 -0.00113 0.00008 0.00036 0.00045 2.12596 A22 2.08616 0.00074 0.00085 -0.00045 0.00040 2.08656 A23 2.05514 -0.00021 0.00076 -0.00052 0.00024 2.05537 A24 1.93777 0.00002 -0.00078 -0.00070 -0.00148 1.93629 A25 1.94634 0.00001 -0.00056 -0.00002 -0.00058 1.94576 A26 1.92467 -0.00004 0.00046 0.00004 0.00051 1.92517 A27 1.93430 -0.00003 -0.00011 -0.00027 -0.00038 1.93391 A28 1.84268 0.00002 0.00085 0.00024 0.00109 1.84377 A29 1.83710 0.00024 -0.00018 0.00020 0.00002 1.83712 A30 1.88897 0.00005 -0.00075 -0.00057 -0.00135 1.88762 A31 2.13294 -0.00013 -0.00015 -0.00005 -0.00032 2.13262 A32 2.07306 0.00010 0.00044 0.00025 0.00057 2.07363 A33 2.07378 0.00004 0.00053 0.00022 0.00063 2.07442 A34 2.13030 -0.00006 0.00009 -0.00032 -0.00024 2.13007 A35 2.07455 0.00004 -0.00011 0.00031 0.00019 2.07474 A36 2.07732 0.00002 -0.00003 -0.00005 -0.00008 2.07723 A37 2.06857 -0.00001 0.00036 0.00016 0.00051 2.06908 A38 2.08515 0.00002 0.00053 0.00034 0.00086 2.08601 A39 2.08646 0.00000 0.00028 0.00026 0.00053 2.08699 A40 2.24324 -0.00045 0.00046 -0.00003 0.00042 2.24365 A41 2.18745 0.00042 -0.00060 0.00008 -0.00052 2.18693 A42 1.84690 0.00004 -0.00004 0.00001 -0.00003 1.84686 A43 1.81670 0.00004 -0.00004 0.00007 0.00004 1.81674 A44 2.06444 0.00003 0.00002 -0.00003 -0.00001 2.06443 A45 1.95804 -0.00007 0.00010 -0.00014 -0.00004 1.95800 A46 1.82704 -0.00002 0.00023 0.00013 0.00036 1.82739 A47 1.93812 -0.00001 0.00054 -0.00041 0.00013 1.93826 A48 1.93919 -0.00002 -0.00016 -0.00003 -0.00020 1.93900 A49 1.91390 -0.00001 -0.00052 0.00001 -0.00051 1.91340 A50 1.91104 0.00006 -0.00052 0.00012 -0.00040 1.91065 A51 1.93167 0.00001 0.00039 0.00018 0.00057 1.93224 A52 1.93629 0.00002 0.00059 -0.00039 0.00020 1.93649 A53 1.86359 0.00014 -0.00006 0.00033 0.00027 1.86385 A54 1.88753 0.00000 -0.00023 0.00009 -0.00014 1.88739 A55 1.98967 -0.00021 -0.00062 -0.00024 -0.00087 1.98880 A56 1.88096 0.00007 -0.00051 0.00032 -0.00019 1.88077 A57 1.90349 -0.00001 0.00087 -0.00010 0.00077 1.90426 A58 1.89867 0.00003 0.00001 0.00004 0.00005 1.89872 A59 1.91664 -0.00000 0.00004 0.00008 0.00012 1.91676 A60 1.91332 -0.00001 0.00005 -0.00009 -0.00004 1.91327 A61 1.90283 -0.00001 -0.00018 -0.00010 -0.00028 1.90255 A62 1.92478 -0.00002 0.00020 -0.00007 0.00013 1.92491 A63 1.90755 0.00001 -0.00011 0.00014 0.00002 1.90758 A64 1.90292 0.00042 0.00012 0.00022 0.00034 1.90326 A65 1.87773 -0.00014 -0.00081 -0.00038 -0.00119 1.87654 A66 1.91052 -0.00013 0.00074 0.00019 0.00093 1.91145 A67 1.94016 -0.00002 0.00026 0.00004 0.00031 1.94046 A68 1.92496 -0.00017 -0.00001 -0.00008 -0.00010 1.92486 A69 1.90679 0.00003 -0.00030 0.00001 -0.00029 1.90650 A70 1.95738 -0.00004 -0.00013 -0.00004 -0.00017 1.95721 A71 1.88752 -0.00001 0.00047 -0.00038 0.00009 1.88761 A72 1.88341 0.00004 -0.00023 0.00030 0.00007 1.88349 A73 1.93003 0.00003 0.00009 0.00016 0.00026 1.93028 A74 1.91305 -0.00000 -0.00013 -0.00006 -0.00019 1.91286 A75 1.89063 -0.00001 -0.00008 0.00002 -0.00006 1.89057 A76 1.97281 0.00000 0.00024 0.00019 0.00043 1.97324 A77 1.89362 0.00000 -0.00020 0.00026 0.00006 1.89368 A78 1.89049 -0.00003 0.00013 -0.00047 -0.00035 1.89014 A79 1.90689 0.00002 0.00039 -0.00038 0.00001 1.90690 A80 1.91322 0.00001 -0.00017 0.00053 0.00036 1.91358 A81 1.88475 -0.00000 -0.00042 -0.00015 -0.00057 1.88418 A82 1.88243 -0.00085 -0.00059 0.00006 -0.00053 1.88190 A83 1.90321 0.00009 0.00012 -0.00027 -0.00015 1.90306 A84 1.90506 0.00046 -0.00010 0.00046 0.00037 1.90543 A85 1.94295 0.00014 0.00021 -0.00061 -0.00039 1.94256 A86 1.90066 0.00020 0.00024 0.00032 0.00056 1.90122 A87 1.92864 -0.00006 0.00009 0.00005 0.00014 1.92878 A88 1.92528 0.00004 -0.00144 0.00081 -0.00064 1.92465 A89 1.90723 0.00005 -0.00049 0.00013 -0.00036 1.90687 A90 1.91448 -0.00001 0.00010 0.00020 0.00030 1.91478 A91 1.88122 -0.00007 0.00040 -0.00105 -0.00066 1.88056 A92 1.95529 0.00004 0.00079 0.00044 0.00122 1.95651 A93 1.87900 -0.00006 0.00069 -0.00058 0.00010 1.87910 A94 1.93439 -0.00008 0.00009 -0.00035 -0.00026 1.93413 A95 1.92360 0.00004 -0.00002 0.00024 0.00021 1.92381 A96 1.94240 0.00005 0.00020 0.00006 0.00026 1.94265 A97 1.88947 0.00001 -0.00044 0.00023 -0.00020 1.88926 A98 1.88673 0.00002 -0.00009 0.00002 -0.00007 1.88667 A99 1.88556 -0.00004 0.00025 -0.00020 0.00005 1.88561 A100 1.94758 0.00000 -0.00020 -0.00004 -0.00024 1.94734 A101 1.92097 0.00001 0.00013 -0.00015 -0.00003 1.92095 A102 1.94562 -0.00009 0.00051 0.00015 0.00066 1.94628 A103 1.87344 -0.00001 0.00018 -0.00008 0.00010 1.87354 A104 1.89552 0.00004 -0.00034 0.00014 -0.00020 1.89532 A105 1.87793 0.00005 -0.00030 -0.00002 -0.00032 1.87761 A106 1.87119 -0.00008 0.00010 -0.00021 -0.00011 1.87108 A107 1.81367 0.00002 -0.00066 -0.00018 -0.00085 1.81282 A108 1.94113 0.00004 -0.00053 0.00013 -0.00040 1.94073 A109 2.01107 0.00002 0.00060 0.00002 0.00061 2.01169 A110 1.91008 0.00000 -0.00010 0.00017 0.00007 1.91015 A111 1.91468 -0.00001 0.00052 0.00006 0.00058 1.91526 A112 1.91636 -0.00022 -0.00054 -0.00060 -0.00114 1.91522 A113 1.86013 0.00007 -0.00007 -0.00007 -0.00015 1.85998 A114 1.91292 -0.00006 -0.00001 0.00017 0.00017 1.91309 A115 1.96815 0.00021 0.00057 0.00014 0.00072 1.96887 A116 1.89867 0.00001 -0.00015 0.00058 0.00043 1.89910 A117 1.90701 -0.00001 0.00019 -0.00023 -0.00004 1.90697 A118 2.04078 -0.00008 0.00086 -0.00049 0.00036 2.04115 A119 1.95974 0.00013 0.00020 0.00040 0.00059 1.96033 A120 1.97071 -0.00000 0.00016 0.00003 0.00018 1.97089 A121 1.75791 -0.00004 -0.00023 0.00015 -0.00008 1.75783 A122 1.85225 0.00000 -0.00051 -0.00011 -0.00061 1.85164 A123 1.86283 -0.00002 -0.00065 0.00006 -0.00059 1.86225 A124 1.92903 0.00001 0.00036 0.00038 0.00074 1.92977 A125 1.90237 0.00009 -0.00002 0.00036 0.00034 1.90271 A126 1.90502 -0.00003 -0.00050 -0.00006 -0.00057 1.90446 A127 1.80846 -0.00013 0.00001 0.00016 0.00017 1.80863 A128 1.97922 0.00003 0.00049 -0.00048 0.00001 1.97923 A129 1.93716 0.00003 -0.00032 -0.00032 -0.00063 1.93652 A130 2.14360 0.00008 -0.00005 -0.00001 -0.00006 2.14353 A131 2.07565 0.00003 0.00030 -0.00007 0.00023 2.07588 A132 2.06380 -0.00011 -0.00024 0.00007 -0.00017 2.06363 A133 2.13763 0.00000 0.00031 -0.00013 0.00018 2.13781 A134 2.12903 -0.00028 -0.00028 -0.00052 -0.00080 2.12823 A135 2.01649 0.00028 -0.00001 0.00064 0.00063 2.01712 A136 2.07299 0.00001 -0.00005 0.00000 -0.00005 2.07294 A137 2.13106 0.00001 0.00003 0.00002 0.00005 2.13111 A138 2.07905 -0.00002 0.00003 -0.00003 0.00000 2.07905 A139 2.25633 -0.00015 0.00009 -0.00002 0.00007 2.25641 A140 1.83359 0.00003 0.00000 -0.00006 -0.00006 1.83353 A141 2.19326 0.00013 -0.00009 0.00007 -0.00002 2.19324 A142 2.30997 0.00003 0.00008 -0.00004 0.00004 2.31000 A143 1.94371 0.00002 -0.00003 0.00002 -0.00000 1.94371 A144 2.02947 -0.00005 -0.00005 0.00002 -0.00003 2.02944 A145 1.98369 -0.00013 0.00009 -0.00006 0.00004 1.98372 A146 2.12120 0.00008 -0.00013 0.00024 0.00011 2.12131 A147 2.17823 0.00005 0.00003 -0.00020 -0.00017 2.17806 A148 2.24207 -0.00002 -0.00002 0.00011 0.00009 2.24217 A149 2.02044 0.00002 0.00001 -0.00004 -0.00003 2.02040 A150 2.02067 0.00000 0.00001 -0.00007 -0.00006 2.02061 D1 3.04787 0.00000 -0.00019 0.00014 -0.00005 3.04782 D2 0.96665 0.00000 -0.00000 0.00019 0.00019 0.96684 D3 -1.12932 -0.00001 0.00008 0.00003 0.00011 -1.12921 D4 2.49402 -0.00066 0.00748 0.00702 0.01450 2.50851 D5 0.61387 -0.00022 0.00745 0.00646 0.01392 0.62779 D6 -1.64914 -0.00026 0.00779 0.00666 0.01445 -1.63470 D7 -0.91672 0.00016 -0.00782 -0.00240 -0.01022 -0.92693 D8 0.94978 0.00008 -0.00839 -0.00198 -0.01037 0.93941 D9 -3.02569 -0.00003 -0.00927 -0.00246 -0.01173 -3.03741 D10 -0.76560 -0.00027 0.00259 0.00200 0.00459 -0.76102 D11 -2.60896 0.00008 0.00431 0.00181 0.00612 -2.60283 D12 1.41613 -0.00008 0.00430 0.00225 0.00655 1.42268 D13 -2.26328 -0.00012 -0.00581 -0.00603 -0.01184 -2.27513 D14 2.16250 -0.00019 -0.00632 -0.00646 -0.01278 2.14972 D15 -0.05069 -0.00056 -0.00696 -0.00674 -0.01370 -0.06439 D16 2.99592 -0.00091 -0.00568 -0.00454 -0.01021 2.98570 D17 -1.37933 -0.00050 -0.00566 -0.00390 -0.00956 -1.38889 D18 0.83999 -0.00025 -0.00397 -0.00436 -0.00833 0.83166 D19 -1.53677 -0.00034 -0.00006 0.00067 0.00061 -1.53616 D20 2.91277 0.00040 0.00031 0.00061 0.00092 2.91369 D21 0.65896 0.00004 -0.00057 0.00127 0.00070 0.65967 D22 3.04669 0.00008 -0.00166 0.00002 -0.00165 3.04504 D23 -1.37596 0.00005 -0.00193 -0.00008 -0.00202 -1.37798 D24 0.83469 0.00008 -0.00200 -0.00022 -0.00221 0.83247 D25 -1.78396 0.00010 0.00238 0.00239 0.00477 -1.77919 D26 2.66518 0.00006 0.00220 0.00225 0.00445 2.66963 D27 0.43669 0.00003 0.00259 0.00230 0.00489 0.44158 D28 2.83736 -0.00004 -0.00286 -0.00220 -0.00507 2.83229 D29 -1.60611 -0.00001 -0.00286 -0.00210 -0.00497 -1.61107 D30 0.62022 0.00001 -0.00297 -0.00196 -0.00492 0.61530 D31 -2.83653 0.00030 0.01306 0.01392 0.02698 -2.80955 D32 1.34075 0.00015 0.01315 0.01397 0.02712 1.36787 D33 -0.72940 0.00027 0.01356 0.01407 0.02764 -0.70176 D34 -2.98670 0.00001 0.00378 0.00422 0.00800 -2.97870 D35 -0.87448 -0.00027 0.00376 0.00336 0.00712 -0.86736 D36 1.23400 -0.00001 0.00388 0.00355 0.00743 1.24143 D37 -1.49251 -0.00008 0.00509 0.00086 0.00595 -1.48656 D38 2.81406 0.00002 0.00490 0.00026 0.00517 2.81923 D39 0.69571 -0.00006 0.00561 0.00047 0.00608 0.70179 D40 -1.90699 0.00005 0.00221 -0.00213 0.00008 -1.90691 D41 0.27058 -0.00011 0.00176 -0.00246 -0.00069 0.26989 D42 2.31686 -0.00005 0.00263 -0.00236 0.00028 2.31714 D43 1.18972 -0.00004 0.00372 0.00069 0.00441 1.19414 D44 -3.07412 -0.00004 0.00417 0.00084 0.00501 -3.06911 D45 -0.96695 0.00003 0.00357 0.00123 0.00481 -0.96214 D46 -2.80300 -0.00003 -0.00353 -0.00255 -0.00608 -2.80908 D47 -0.66602 -0.00004 -0.00314 -0.00273 -0.00587 -0.67189 D48 1.39269 -0.00001 -0.00317 -0.00270 -0.00586 1.38683 D49 2.47472 0.00019 0.00391 0.00419 0.00809 2.48281 D50 0.33787 0.00002 0.00357 0.00441 0.00798 0.34585 D51 -1.72382 0.00002 0.00339 0.00463 0.00802 -1.71580 D52 -1.35312 0.00007 0.00286 0.00226 0.00513 -1.34800 D53 2.81227 0.00005 0.00235 0.00244 0.00479 2.81706 D54 0.77049 0.00007 0.00290 0.00273 0.00562 0.77611 D55 1.87816 -0.00002 -0.00407 -0.00332 -0.00739 1.87078 D56 -0.23963 -0.00004 -0.00458 -0.00314 -0.00772 -0.24735 D57 -2.28141 -0.00002 -0.00404 -0.00285 -0.00689 -2.28831 D58 0.03885 -0.00004 -0.00348 -0.00306 -0.00655 0.03230 D59 -3.08459 -0.00004 -0.00388 -0.00270 -0.00658 -3.09117 D60 3.09072 0.00006 0.00345 0.00252 0.00597 3.09668 D61 -0.03272 0.00006 0.00304 0.00288 0.00593 -0.02679 D62 1.44633 -0.00002 -0.00066 -0.00069 -0.00134 1.44499 D63 -2.70409 -0.00001 -0.00030 -0.00077 -0.00107 -2.70515 D64 -0.66243 -0.00001 -0.00026 -0.00079 -0.00105 -0.66347 D65 -1.64640 0.00000 0.00089 0.00081 0.00170 -1.64470 D66 0.48637 0.00001 0.00124 0.00073 0.00198 0.48834 D67 2.52803 0.00001 0.00128 0.00071 0.00200 2.53003 D68 0.02019 0.00005 0.00091 0.00091 0.00182 0.02201 D69 -3.11223 0.00003 -0.00051 0.00146 0.00095 -3.11128 D70 3.11285 0.00003 -0.00064 -0.00059 -0.00122 3.11162 D71 -0.01958 0.00001 -0.00206 -0.00003 -0.00209 -0.02166 D72 0.16161 -0.00001 -0.00215 -0.00134 -0.00348 0.15812 D73 -2.99449 -0.00002 -0.00184 -0.00135 -0.00319 -2.99768 D74 2.99113 0.00002 0.00198 0.00141 0.00339 2.99452 D75 -0.16497 0.00002 0.00229 0.00140 0.00369 -0.16128 D76 2.63722 0.00001 -0.00335 -0.00164 -0.00499 2.63223 D77 0.62829 0.00002 -0.00293 -0.00128 -0.00421 0.62408 D78 -1.53869 0.00001 -0.00398 -0.00151 -0.00550 -1.54418 D79 -0.63433 0.00003 -0.00569 -0.00093 -0.00662 -0.64095 D80 -2.64326 0.00004 -0.00528 -0.00057 -0.00584 -2.64910 D81 1.47295 0.00003 -0.00633 -0.00080 -0.00713 1.46582 D82 -0.08913 0.00004 -0.00188 0.00109 -0.00080 -0.08992 D83 3.04856 0.00004 -0.00147 0.00072 -0.00074 3.04782 D84 -3.12061 -0.00000 0.00015 0.00048 0.00063 -3.11999 D85 0.01707 -0.00000 0.00056 0.00012 0.00068 0.01775 D86 -3.05519 0.00002 0.00111 -0.00100 0.00011 -3.05509 D87 0.09842 0.00001 0.00200 -0.00011 0.00190 0.10032 D88 -0.01916 -0.00001 -0.00076 -0.00043 -0.00118 -0.02035 D89 3.13445 -0.00001 0.00014 0.00046 0.00061 3.13505 D90 3.13182 -0.00002 0.00047 -0.00041 0.00006 3.13189 D91 -0.00039 -0.00002 -0.00019 -0.00045 -0.00064 -0.00103 D92 0.01208 0.00002 0.00058 0.00053 0.00112 0.01320 D93 3.14120 0.00002 -0.00035 -0.00039 -0.00074 3.14046 D94 3.12089 -0.00002 0.00027 0.00029 0.00057 3.12146 D95 -0.00663 -0.00002 -0.00003 0.00030 0.00028 -0.00635 D96 0.00013 0.00004 -0.00023 -0.00047 -0.00070 -0.00058 D97 3.14049 -0.00004 -0.00045 0.00067 0.00022 3.14071 D98 3.13784 0.00000 0.00068 -0.00038 0.00030 3.13814 D99 0.00089 0.00000 0.00018 0.00005 0.00024 0.00113 D100 0.00282 -0.00003 0.00015 0.00028 0.00044 0.00326 D101 -3.13754 0.00005 0.00037 -0.00085 -0.00048 -3.13803 D102 -0.87789 0.00000 0.00630 0.00119 0.00749 -0.87040 D103 -2.98232 -0.00004 0.00638 0.00123 0.00761 -2.97471 D104 1.18544 0.00006 0.00604 0.00128 0.00732 1.19276 D105 1.18610 -0.00003 0.00609 0.00107 0.00717 1.19327 D106 -0.91833 -0.00007 0.00617 0.00111 0.00728 -0.91104 D107 -3.03375 0.00003 0.00584 0.00116 0.00700 -3.02676 D108 -2.93903 -0.00004 0.00687 0.00099 0.00786 -2.93118 D109 1.23972 -0.00008 0.00695 0.00102 0.00797 1.24769 D110 -0.87570 0.00002 0.00661 0.00108 0.00769 -0.86802 D111 -3.04806 -0.00005 0.00374 0.00293 0.00667 -3.04139 D112 -0.98089 0.00004 0.00298 0.00263 0.00560 -0.97528 D113 1.13687 -0.00005 0.00277 0.00261 0.00538 1.14224 D114 1.15474 -0.00002 0.00324 0.00334 0.00657 1.16131 D115 -3.06127 0.00007 0.00247 0.00303 0.00550 -3.05577 D116 -0.94352 -0.00002 0.00226 0.00301 0.00528 -0.93824 D117 -0.96785 -0.00006 0.00342 0.00302 0.00644 -0.96140 D118 1.09932 0.00003 0.00265 0.00272 0.00537 1.10470 D119 -3.06610 -0.00006 0.00244 0.00270 0.00514 -3.06096 D120 -0.89898 0.00000 0.00065 0.00118 0.00183 -0.89715 D121 -2.99029 0.00001 0.00116 0.00095 0.00211 -2.98818 D122 1.20130 0.00000 0.00073 0.00101 0.00174 1.20304 D123 1.11170 -0.00003 0.00094 0.00110 0.00204 1.11374 D124 -0.97962 -0.00003 0.00144 0.00088 0.00232 -0.97729 D125 -3.07121 -0.00003 0.00101 0.00094 0.00195 -3.06926 D126 -3.06132 0.00003 0.00020 0.00138 0.00158 -3.05974 D127 1.13055 0.00004 0.00071 0.00116 0.00186 1.13241 D128 -0.96105 0.00003 0.00027 0.00122 0.00149 -0.95956 D129 0.90536 0.00001 -0.00097 0.00100 0.00003 0.90539 D130 2.98338 0.00001 -0.00078 0.00077 -0.00001 2.98337 D131 -1.21742 0.00002 -0.00075 0.00074 -0.00001 -1.21743 D132 -1.10423 0.00001 -0.00085 0.00079 -0.00005 -1.10429 D133 0.97379 0.00001 -0.00066 0.00056 -0.00010 0.97369 D134 3.05617 0.00003 -0.00063 0.00053 -0.00009 3.05608 D135 3.06709 -0.00001 -0.00011 0.00058 0.00047 3.06756 D136 -1.13807 -0.00002 0.00008 0.00035 0.00042 -1.13765 D137 0.94431 0.00000 0.00011 0.00032 0.00043 0.94474 D138 -0.35325 0.00005 -0.00282 0.00243 -0.00039 -0.35364 D139 2.77091 0.00005 -0.00244 0.00208 -0.00036 2.77055 D140 1.79136 0.00004 -0.00252 0.00201 -0.00050 1.79085 D141 -1.36767 0.00004 -0.00213 0.00166 -0.00047 -1.36814 D142 -2.38897 -0.00002 -0.00296 0.00220 -0.00076 -2.38973 D143 0.73519 -0.00002 -0.00257 0.00185 -0.00073 0.73447 D144 3.08930 -0.00002 0.00093 -0.00141 -0.00048 3.08882 D145 0.98091 0.00001 0.00035 -0.00101 -0.00066 0.98025 D146 -1.10234 0.00000 0.00047 -0.00110 -0.00062 -1.10297 D147 -1.10406 -0.00001 0.00088 -0.00135 -0.00047 -1.10453 D148 3.07074 0.00001 0.00030 -0.00095 -0.00065 3.07009 D149 0.98748 0.00001 0.00042 -0.00103 -0.00061 0.98687 D150 0.99038 -0.00001 0.00075 -0.00129 -0.00054 0.98984 D151 -1.11801 0.00001 0.00017 -0.00089 -0.00072 -1.11872 D152 3.08193 0.00000 0.00029 -0.00097 -0.00068 3.08124 D153 -2.99945 0.00003 -0.00391 0.00136 -0.00255 -3.00200 D154 -0.93425 -0.00000 -0.00459 0.00064 -0.00395 -0.93820 D155 1.12186 -0.00005 -0.00399 0.00012 -0.00387 1.11799 D156 -0.88917 0.00004 -0.00373 0.00155 -0.00218 -0.89135 D157 1.17602 0.00001 -0.00441 0.00083 -0.00358 1.17245 D158 -3.05105 -0.00003 -0.00381 0.00031 -0.00349 -3.05454 D159 1.17297 0.00006 -0.00411 0.00146 -0.00265 1.17032 D160 -3.04502 0.00003 -0.00479 0.00074 -0.00405 -3.04907 D161 -0.98890 -0.00002 -0.00418 0.00022 -0.00397 -0.99287 D162 1.05697 -0.00042 0.00100 -0.00323 -0.00223 1.05474 D163 3.12837 -0.00035 0.00091 -0.00364 -0.00273 3.12564 D164 -1.03637 -0.00022 0.00142 -0.00343 -0.00201 -1.03838 D165 -1.03025 -0.00008 0.00109 -0.00258 -0.00148 -1.03173 D166 1.04115 -0.00001 0.00101 -0.00299 -0.00198 1.03917 D167 -3.12360 0.00012 0.00152 -0.00278 -0.00126 -3.12486 D168 3.12229 -0.00023 0.00068 -0.00247 -0.00178 3.12050 D169 -1.08950 -0.00016 0.00060 -0.00288 -0.00228 -1.09178 D170 1.02894 -0.00004 0.00111 -0.00267 -0.00156 1.02738 D171 0.66487 0.00001 0.00353 0.00229 0.00582 0.67069 D172 -2.48585 0.00002 0.00494 0.00175 0.00669 -2.47916 D173 -1.41620 -0.00003 0.00470 0.00231 0.00701 -1.40918 D174 1.71627 -0.00002 0.00612 0.00176 0.00788 1.72416 D175 2.80297 0.00006 0.00317 0.00343 0.00660 2.80957 D176 -0.34775 0.00007 0.00459 0.00288 0.00747 -0.34028 D177 2.83888 0.00011 0.00199 0.00018 0.00217 2.84105 D178 0.71060 0.00001 0.00145 -0.00015 0.00130 0.71190 D179 -1.22821 0.00005 0.00241 -0.00024 0.00216 -1.22604 D180 -1.40259 0.00003 0.00199 -0.00019 0.00180 -1.40079 D181 2.75232 -0.00006 0.00145 -0.00052 0.00093 2.75325 D182 0.81351 -0.00003 0.00240 -0.00061 0.00179 0.81530 D183 0.76197 0.00005 0.00272 0.00010 0.00282 0.76479 D184 -1.36631 -0.00005 0.00218 -0.00023 0.00195 -1.36436 D185 2.97807 -0.00002 0.00314 -0.00032 0.00281 2.98088 D186 -1.90916 -0.00004 -0.00264 -0.00503 -0.00767 -1.91683 D187 0.12654 -0.00000 -0.00249 -0.00435 -0.00684 0.11970 D188 2.22840 -0.00003 -0.00261 -0.00489 -0.00750 2.22090 D189 2.27012 0.00007 -0.00226 -0.00433 -0.00659 2.26353 D190 -1.97736 0.00010 -0.00211 -0.00364 -0.00576 -1.98312 D191 0.12449 0.00007 -0.00223 -0.00418 -0.00641 0.11808 D192 0.15642 -0.00007 -0.00259 -0.00499 -0.00758 0.14884 D193 2.19212 -0.00003 -0.00244 -0.00431 -0.00675 2.18537 D194 -1.98921 -0.00006 -0.00256 -0.00485 -0.00741 -1.99661 D195 -0.62086 0.00006 0.00002 0.00367 0.00369 -0.61717 D196 -2.67522 0.00008 -0.00039 0.00298 0.00260 -2.67262 D197 1.47781 0.00010 -0.00081 0.00363 0.00282 1.48063 D198 1.56342 0.00001 0.00100 0.00338 0.00438 1.56780 D199 -0.49095 0.00003 0.00060 0.00269 0.00329 -0.48766 D200 -2.62110 0.00005 0.00017 0.00333 0.00351 -2.61759 D201 -2.78915 -0.00001 0.00015 0.00334 0.00350 -2.78565 D202 1.43967 0.00001 -0.00025 0.00266 0.00240 1.44208 D203 -0.69048 0.00004 -0.00068 0.00330 0.00262 -0.68786 D204 0.03388 0.00000 -0.00070 -0.00004 -0.00074 0.03313 D205 -3.11746 0.00000 -0.00001 -0.00001 -0.00001 -3.11747 D206 -3.12228 -0.00001 -0.00039 -0.00005 -0.00044 -3.12272 D207 0.00957 -0.00001 0.00030 -0.00002 0.00029 0.00986 D208 -0.01090 0.00001 -0.00025 0.00020 -0.00005 -0.01095 D209 3.13842 0.00001 -0.00080 0.00017 -0.00063 3.13780 D210 3.12696 0.00001 0.00015 -0.00015 0.00000 3.12697 D211 -0.00689 0.00001 -0.00040 -0.00017 -0.00057 -0.00747 Item Value Threshold Converged? Maximum Force 0.001127 0.002500 YES RMS Force 0.000159 0.001667 YES Maximum Displacement 0.263440 0.010000 NO RMS Displacement 0.058376 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H36N7O16P3S)] Deg. of freedom 246 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 12.996951 1.024212 0.788869 2 15 0 -0.539096 -4.327506 -1.683781 3 15 0 -3.246585 -3.526346 -0.922287 4 15 0 -6.964207 0.296856 2.749709 5 8 0 -1.748545 -3.990007 -0.569287 6 8 0 0.743154 -3.773680 -0.929515 7 8 0 -3.392065 -2.262272 0.030859 8 8 0 -5.896099 1.233670 2.007357 9 8 0 -0.804183 -3.261396 -2.844203 10 8 0 -4.221670 -4.598990 -0.229675 11 8 0 -7.042409 0.971712 4.207280 12 8 0 -8.339327 0.758815 2.049408 13 8 0 1.363462 0.253682 -0.197923 14 8 0 -5.470643 3.258867 0.333213 15 8 0 -3.130973 0.517850 0.300976 16 8 0 -0.479733 -5.756688 -2.020487 17 8 0 -3.469394 -3.328146 -2.382496 18 8 0 -6.688078 -1.159847 2.730943 19 8 0 3.854209 0.986537 -0.147727 20 8 0 8.499611 0.491770 2.425022 21 7 0 4.418807 -0.325753 1.618128 22 7 0 8.944248 0.876595 0.228586 23 7 0 0.016477 5.522168 -3.076946 24 7 0 -2.397908 2.577614 -0.454859 25 7 0 -0.383669 2.995283 -1.392550 26 7 0 -2.190720 6.029109 -2.555058 27 7 0 -3.591291 4.595480 -1.216930 28 6 0 2.272601 -2.029017 -0.178983 29 6 0 2.209481 -0.624405 0.515021 30 6 0 11.322919 0.269114 0.590266 31 6 0 0.800086 -2.417526 -0.409795 32 6 0 10.286654 1.392338 0.459946 33 6 0 5.709256 0.318745 1.850478 34 6 0 -4.547435 -1.397792 -0.100042 35 6 0 6.782685 -0.102084 0.836893 36 6 0 3.002828 -1.945451 -1.530097 37 6 0 2.940507 -3.070308 0.737328 38 6 0 -3.365161 1.911542 0.406803 39 6 0 -4.307836 -0.169836 0.756774 40 6 0 -4.843399 2.071708 -0.014008 41 6 0 -5.473488 0.851575 0.683350 42 6 0 3.578513 0.076254 0.636324 43 6 0 8.146440 0.448313 1.250838 44 6 0 -1.135205 5.197722 -2.446523 45 6 0 -2.523019 3.782815 -1.119799 46 6 0 -1.270136 4.011576 -1.695428 47 6 0 -1.083507 2.171992 -0.650186 48 6 0 -3.331274 5.687364 -1.947435 49 1 0 13.660306 -0.131809 1.000808 50 1 0 -1.771047 -3.196968 -3.051883 51 1 0 -4.392076 -5.356526 -0.816134 52 1 0 -6.525466 0.454026 4.846694 53 1 0 -9.037648 0.097620 2.190377 54 1 0 1.957582 0.915305 -0.611980 55 1 0 -5.034985 3.953973 -0.217642 56 1 0 4.116111 -1.051348 2.251879 57 1 0 8.611019 0.792565 -0.721178 58 1 0 0.097210 6.438059 -3.492632 59 1 0 0.848863 4.979605 -2.901960 60 1 0 1.786603 -0.765887 1.521688 61 1 0 11.083148 -0.336136 1.467387 62 1 0 11.309278 -0.365056 -0.301375 63 1 0 0.234276 -2.399825 0.528310 64 1 0 0.336311 -1.734947 -1.121762 65 1 0 10.543567 2.059043 -0.369583 66 1 0 10.266561 1.981370 1.380707 67 1 0 6.046191 0.066165 2.857346 68 1 0 5.565132 1.402508 1.804929 69 1 0 -4.674700 -1.128927 -1.153552 70 1 0 -5.432943 -1.922644 0.271417 71 1 0 6.855014 -1.197695 0.819878 72 1 0 6.492817 0.227264 -0.165929 73 1 0 2.476811 -3.088587 1.733414 74 1 0 2.581769 -1.148530 -2.151230 75 1 0 2.904452 -2.890428 -2.072234 76 1 0 4.070607 -1.742287 -1.393557 77 1 0 2.832869 -4.070229 0.309390 78 1 0 4.011056 -2.874225 0.854245 79 1 0 -3.233828 2.259520 1.442412 80 1 0 -4.169462 -0.485995 1.796136 81 1 0 -4.876413 1.869195 -1.098759 82 1 0 -6.338361 0.484287 0.123270 83 1 0 -0.707135 1.251128 -0.227358 84 1 0 -4.155560 6.387666 -2.060979 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0603807 0.0203567 0.0173551 808 basis functions, 1584 primitive gaussians, 808 cartesian basis functions 200 alpha electrons 200 beta electrons nuclear repulsion energy 7427.7704802041 Hartrees. NAtoms= 84 NActive= 84 NUniq= 84 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) (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) (A) (A) (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= 9.98D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -3831.28786833 A.U. after 11 cycles Convg = 0.4453D-08 -V/T = 2.0071 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001300404 RMS 0.000168070 Step number 46 out of a maximum of 457 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.28D+00 RLast= 8.62D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00142 0.00220 0.00236 0.00250 0.00259 Eigenvalues --- 0.00265 0.00307 0.00347 0.00440 0.00499 Eigenvalues --- 0.00584 0.00738 0.00793 0.01145 0.01258 Eigenvalues --- 0.01442 0.01673 0.01817 0.01895 0.01985 Eigenvalues --- 0.02104 0.02164 0.02198 0.02224 0.02310 Eigenvalues --- 0.02336 0.02370 0.02437 0.02468 0.02503 Eigenvalues --- 0.02614 0.02705 0.02834 0.02895 0.02978 Eigenvalues --- 0.03126 0.03164 0.03297 0.03444 0.03548 Eigenvalues --- 0.04096 0.04209 0.04399 0.04454 0.04489 Eigenvalues --- 0.04528 0.04561 0.04882 0.05060 0.05067 Eigenvalues --- 0.05139 0.05166 0.05310 0.05368 0.05372 Eigenvalues --- 0.05400 0.05449 0.05468 0.05498 0.05506 Eigenvalues --- 0.05528 0.05552 0.05596 0.05604 0.05650 Eigenvalues --- 0.05659 0.05753 0.05776 0.05809 0.05860 Eigenvalues --- 0.06019 0.06459 0.06504 0.06718 0.06780 Eigenvalues --- 0.07030 0.07436 0.07783 0.08997 0.09233 Eigenvalues --- 0.09331 0.09770 0.09868 0.10587 0.10890 Eigenvalues --- 0.11335 0.11762 0.11922 0.12860 0.12958 Eigenvalues --- 0.13244 0.13554 0.13658 0.13769 0.14058 Eigenvalues --- 0.14162 0.14247 0.14298 0.14455 0.15254 Eigenvalues --- 0.15569 0.15751 0.15813 0.15974 0.15978 Eigenvalues --- 0.15992 0.15999 0.16000 0.16002 0.16004 Eigenvalues --- 0.16011 0.16025 0.16039 0.16060 0.16099 Eigenvalues --- 0.16136 0.16190 0.16250 0.16499 0.16639 Eigenvalues --- 0.16882 0.17125 0.17806 0.17994 0.18479 Eigenvalues --- 0.18996 0.19314 0.20592 0.20823 0.21142 Eigenvalues --- 0.21577 0.21645 0.21722 0.21808 0.21883 Eigenvalues --- 0.22043 0.22088 0.22201 0.22320 0.22454 Eigenvalues --- 0.22842 0.22973 0.23278 0.23969 0.24244 Eigenvalues --- 0.24511 0.24796 0.24891 0.25000 0.25004 Eigenvalues --- 0.25251 0.25338 0.25438 0.25582 0.25882 Eigenvalues --- 0.26042 0.26336 0.26489 0.26588 0.26882 Eigenvalues --- 0.27314 0.27628 0.27811 0.28014 0.28271 Eigenvalues --- 0.29840 0.33456 0.33867 0.33954 0.33983 Eigenvalues --- 0.34128 0.34148 0.34215 0.34243 0.34294 Eigenvalues --- 0.34301 0.34324 0.34370 0.34438 0.34468 Eigenvalues --- 0.34492 0.34545 0.34560 0.34586 0.34646 Eigenvalues --- 0.34678 0.34704 0.35039 0.35186 0.36078 Eigenvalues --- 0.36860 0.37126 0.38746 0.38822 0.39314 Eigenvalues --- 0.40433 0.41121 0.41678 0.43025 0.43315 Eigenvalues --- 0.44225 0.44397 0.45958 0.47668 0.48355 Eigenvalues --- 0.49373 0.50167 0.50600 0.51088 0.51568 Eigenvalues --- 0.51712 0.52116 0.52930 0.53434 0.55302 Eigenvalues --- 0.55560 0.56492 0.58532 0.60127 0.61099 Eigenvalues --- 0.61297 0.61926 0.64001 0.64650 0.65923 Eigenvalues --- 0.69613 0.70545 0.76402 0.76707 0.77053 Eigenvalues --- 0.77391 0.79316 0.89538 0.92524 0.93272 Eigenvalues --- 0.93949 0.94573 0.97406 0.98893 0.99167 Eigenvalues --- 1.00236 1.00577 1.01160 1.02254 1.05437 Eigenvalues --- 2.336191000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.486 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.66438 -0.34654 -0.11720 -0.34409 0.11616 DIIS coeff's: -0.05728 0.12094 -0.00581 -0.02161 -0.00887 DIIS coeff's: -0.00974 0.00965 Cosine: 0.918 > 0.500 Length: 0.980 GDIIS step was calculated using 12 of the last 45 vectors. Iteration 1 RMS(Cart)= 0.08731417 RMS(Int)= 0.00042054 Iteration 2 RMS(Cart)= 0.00166571 RMS(Int)= 0.00000974 Iteration 3 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000974 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.49063 -0.00003 0.00004 -0.00008 -0.00004 3.49059 R2 2.55032 0.00001 0.00000 0.00002 0.00002 2.55034 R3 3.17270 -0.00031 -0.00098 -0.00052 -0.00150 3.17120 R4 2.99973 0.00059 -0.00108 0.00024 -0.00084 2.99889 R5 3.01968 0.00015 0.00079 0.00055 0.00134 3.02103 R6 2.77697 -0.00007 0.00013 0.00004 0.00017 2.77714 R7 3.03753 -0.00130 0.00199 0.00017 0.00216 3.03970 R8 3.00433 -0.00026 -0.00066 -0.00037 -0.00103 3.00330 R9 3.03598 -0.00059 0.00029 -0.00020 0.00009 3.03607 R10 2.81635 0.00011 -0.00018 0.00008 -0.00010 2.81625 R11 3.02920 0.00050 -0.00048 0.00030 -0.00019 3.02902 R12 3.03891 0.00031 -0.00047 0.00011 -0.00036 3.03855 R13 3.04403 0.00004 0.00006 0.00018 0.00023 3.04427 R14 2.80201 -0.00003 0.00005 0.00002 0.00007 2.80208 R15 2.74661 0.00013 -0.00013 0.00016 0.00003 2.74664 R16 2.73804 -0.00015 -0.00019 0.00019 -0.00000 2.73804 R17 2.72382 -0.00002 -0.00008 -0.00001 -0.00009 2.72373 R18 1.87274 0.00019 0.00002 0.00033 0.00035 1.87309 R19 1.83881 0.00001 0.00012 0.00009 0.00020 1.83901 R20 1.83613 -0.00001 -0.00003 0.00002 -0.00000 1.83612 R21 1.83674 -0.00002 -0.00001 0.00003 0.00002 1.83675 R22 2.66918 0.00007 0.00018 -0.00038 -0.00019 2.66899 R23 1.85364 0.00010 -0.00002 0.00003 0.00001 1.85365 R24 2.62076 0.00017 -0.00051 0.00006 -0.00045 2.62031 R25 1.86731 0.00006 0.00022 -0.00006 0.00016 1.86747 R26 2.67810 -0.00026 0.00026 -0.00011 0.00015 2.67825 R27 2.71600 -0.00016 0.00009 -0.00025 -0.00017 2.71583 R28 2.32932 0.00017 -0.00002 0.00006 0.00004 2.32936 R29 2.31854 0.00008 -0.00028 0.00006 -0.00022 2.31832 R30 2.76096 0.00007 -0.00035 -0.00001 -0.00037 2.76059 R31 2.55752 -0.00030 -0.00015 -0.00024 -0.00039 2.55713 R32 1.90830 -0.00000 -0.00003 -0.00001 -0.00004 1.90826 R33 2.75250 0.00003 -0.00007 0.00003 -0.00004 2.75246 R34 2.58065 -0.00007 0.00026 -0.00003 0.00023 2.58088 R35 1.90867 -0.00010 0.00004 -0.00003 0.00000 1.90868 R36 2.55572 0.00001 -0.00015 -0.00011 -0.00026 2.55546 R37 1.90682 -0.00004 -0.00000 -0.00003 -0.00003 1.90678 R38 1.90653 -0.00004 -0.00000 -0.00004 -0.00004 1.90649 R39 2.75258 -0.00009 -0.00032 -0.00023 -0.00055 2.75203 R40 2.61186 -0.00013 0.00014 0.00001 0.00015 2.61201 R41 2.62552 0.00016 0.00014 -0.00001 0.00014 2.62566 R42 2.61193 0.00006 -0.00001 0.00004 0.00002 2.61196 R43 2.47740 -0.00002 -0.00011 -0.00012 -0.00023 2.47717 R44 2.54735 0.00004 -0.00005 0.00007 0.00001 2.54736 R45 2.52606 0.00005 -0.00008 0.00002 -0.00006 2.52600 R46 2.54311 -0.00004 0.00014 0.00001 0.00015 2.54327 R47 2.53072 0.00000 -0.00007 0.00001 -0.00006 2.53067 R48 2.96305 -0.00002 0.00041 0.00019 0.00060 2.96365 R49 2.91074 -0.00001 0.00004 0.00030 0.00034 2.91108 R50 2.90657 0.00004 -0.00005 0.00006 0.00001 2.90658 R51 2.90920 -0.00002 -0.00005 -0.00004 -0.00010 2.90911 R52 2.91526 0.00009 -0.00037 0.00016 -0.00021 2.91505 R53 2.08061 0.00003 -0.00016 0.00007 -0.00008 2.08052 R54 2.89841 0.00001 0.00006 0.00006 0.00013 2.89854 R55 2.06418 -0.00000 -0.00004 -0.00002 -0.00006 2.06412 R56 2.06783 -0.00001 0.00001 0.00001 0.00002 2.06785 R57 2.07052 -0.00002 0.00009 -0.00004 0.00005 2.07057 R58 2.05963 0.00003 -0.00023 -0.00003 -0.00027 2.05936 R59 2.06890 0.00000 -0.00007 -0.00000 -0.00008 2.06882 R60 2.06592 -0.00002 0.00010 -0.00004 0.00006 2.06597 R61 2.90102 -0.00001 -0.00029 -0.00020 -0.00049 2.90053 R62 2.06240 -0.00005 -0.00004 0.00005 0.00001 2.06242 R63 2.06784 0.00001 0.00028 -0.00009 0.00019 2.06803 R64 2.86555 -0.00007 -0.00008 -0.00013 -0.00021 2.86534 R65 2.06868 -0.00000 0.00002 -0.00002 0.00001 2.06869 R66 2.06800 -0.00001 0.00003 -0.00011 -0.00008 2.06792 R67 2.88709 -0.00000 -0.00005 -0.00006 -0.00011 2.88698 R68 2.07516 0.00006 0.00019 0.00005 0.00024 2.07540 R69 2.06849 0.00002 -0.00030 0.00008 -0.00022 2.06828 R70 2.06852 -0.00004 0.00014 -0.00009 0.00005 2.06857 R71 2.06713 0.00001 0.00004 0.00002 0.00005 2.06718 R72 2.07015 -0.00001 -0.00007 0.00001 -0.00006 2.07009 R73 2.07658 0.00002 0.00003 0.00001 0.00004 2.07662 R74 2.06539 -0.00002 0.00002 -0.00001 0.00001 2.06540 R75 2.06853 0.00004 0.00001 0.00004 0.00005 2.06859 R76 2.92018 -0.00005 0.00023 0.00001 0.00025 2.92042 R77 2.07941 0.00001 0.00003 0.00010 0.00014 2.07954 R78 2.93207 0.00013 -0.00011 0.00038 0.00026 2.93234 R79 2.06955 0.00004 0.00006 0.00008 0.00014 2.06970 R80 2.91045 0.00026 0.00072 0.00078 0.00151 2.91196 R81 2.08623 -0.00006 0.00013 -0.00011 0.00002 2.08625 R82 2.06715 -0.00000 0.00001 0.00006 0.00006 2.06722 R83 2.66531 -0.00005 0.00009 -0.00004 0.00004 2.66535 R84 2.64116 -0.00004 0.00009 0.00001 0.00010 2.64126 R85 2.04268 0.00007 -0.00006 -0.00017 -0.00024 2.04245 R86 2.05517 -0.00003 0.00004 0.00002 0.00006 2.05523 A1 1.68322 0.00000 0.00001 0.00019 0.00020 1.68341 A2 1.76842 0.00004 -0.00181 -0.00021 -0.00202 1.76640 A3 1.80127 -0.00001 -0.00033 0.00018 -0.00015 1.80112 A4 1.95703 -0.00003 0.00220 0.00052 0.00272 1.95975 A5 1.81965 -0.00031 0.00078 0.00061 0.00138 1.82103 A6 1.99935 0.00033 0.00033 -0.00019 0.00014 1.99949 A7 2.08194 -0.00004 -0.00138 -0.00079 -0.00217 2.07977 A8 1.75480 -0.00080 -0.00073 -0.00017 -0.00090 1.75390 A9 1.85290 0.00059 0.00054 0.00037 0.00091 1.85381 A10 1.97454 -0.00013 -0.00103 -0.00028 -0.00132 1.97322 A11 1.78939 0.00010 0.00107 0.00042 0.00149 1.79088 A12 2.05781 0.00025 -0.00078 -0.00034 -0.00112 2.05669 A13 2.00474 -0.00003 0.00099 0.00007 0.00106 2.00580 A14 1.77920 0.00003 0.00010 0.00011 0.00020 1.77940 A15 1.77204 0.00003 0.00044 0.00016 0.00060 1.77264 A16 2.03108 -0.00007 -0.00034 -0.00008 -0.00042 2.03065 A17 1.80512 -0.00003 -0.00051 -0.00022 -0.00073 1.80438 A18 2.01840 0.00001 0.00044 0.00023 0.00067 2.01907 A19 2.02107 0.00003 -0.00013 -0.00018 -0.00031 2.02077 A20 2.19391 -0.00064 -0.00257 -0.00089 -0.00346 2.19046 A21 2.12596 -0.00092 0.00013 0.00054 0.00067 2.12663 A22 2.08656 0.00074 0.00027 -0.00053 -0.00026 2.08630 A23 2.05537 -0.00019 0.00027 -0.00050 -0.00023 2.05515 A24 1.93629 0.00009 -0.00167 -0.00049 -0.00216 1.93412 A25 1.94576 0.00006 -0.00054 -0.00000 -0.00055 1.94522 A26 1.92517 -0.00004 0.00042 0.00009 0.00050 1.92568 A27 1.93391 -0.00001 -0.00030 -0.00022 -0.00051 1.93340 A28 1.84377 0.00002 0.00132 0.00066 0.00198 1.84575 A29 1.83712 0.00016 -0.00051 0.00041 -0.00010 1.83702 A30 1.88762 0.00008 -0.00116 -0.00073 -0.00194 1.88568 A31 2.13262 -0.00004 -0.00036 -0.00027 -0.00073 2.13188 A32 2.07363 0.00005 0.00065 0.00038 0.00094 2.07456 A33 2.07442 -0.00001 0.00062 0.00030 0.00081 2.07523 A34 2.13007 -0.00004 -0.00032 -0.00012 -0.00045 2.12962 A35 2.07474 0.00002 0.00025 0.00009 0.00033 2.07507 A36 2.07723 0.00001 -0.00007 -0.00006 -0.00014 2.07709 A37 2.06908 -0.00000 0.00046 0.00026 0.00070 2.06978 A38 2.08601 -0.00000 0.00081 0.00035 0.00114 2.08715 A39 2.08699 0.00001 0.00046 0.00034 0.00078 2.08777 A40 2.24365 -0.00025 0.00025 0.00005 0.00030 2.24395 A41 2.18693 0.00021 -0.00036 0.00006 -0.00031 2.18662 A42 1.84686 0.00004 -0.00005 -0.00004 -0.00009 1.84677 A43 1.81674 0.00001 0.00007 -0.00002 0.00005 1.81679 A44 2.06443 0.00002 -0.00001 0.00003 0.00001 2.06444 A45 1.95800 -0.00007 0.00009 -0.00014 -0.00005 1.95794 A46 1.82739 -0.00005 0.00043 0.00030 0.00072 1.82812 A47 1.93826 0.00004 0.00006 -0.00016 -0.00010 1.93816 A48 1.93900 -0.00004 -0.00022 -0.00008 -0.00031 1.93869 A49 1.91340 -0.00003 -0.00060 -0.00014 -0.00073 1.91267 A50 1.91065 0.00013 -0.00048 0.00024 -0.00023 1.91041 A51 1.93224 -0.00004 0.00076 -0.00014 0.00062 1.93286 A52 1.93649 -0.00005 0.00025 -0.00011 0.00014 1.93663 A53 1.86385 0.00013 0.00039 0.00009 0.00048 1.86433 A54 1.88739 0.00003 -0.00008 0.00026 0.00018 1.88757 A55 1.98880 -0.00012 -0.00125 -0.00016 -0.00141 1.98739 A56 1.88077 0.00008 -0.00007 0.00021 0.00014 1.88091 A57 1.90426 -0.00007 0.00082 -0.00026 0.00055 1.90481 A58 1.89872 0.00001 0.00007 -0.00004 0.00003 1.89875 A59 1.91676 -0.00000 0.00017 -0.00005 0.00012 1.91689 A60 1.91327 -0.00000 0.00004 -0.00006 -0.00002 1.91325 A61 1.90255 -0.00001 -0.00046 -0.00013 -0.00059 1.90197 A62 1.92491 -0.00001 0.00016 0.00019 0.00034 1.92526 A63 1.90758 0.00001 0.00002 0.00009 0.00011 1.90768 A64 1.90326 0.00042 0.00020 0.00031 0.00050 1.90376 A65 1.87654 -0.00010 -0.00117 -0.00063 -0.00180 1.87474 A66 1.91145 -0.00016 0.00097 0.00048 0.00145 1.91289 A67 1.94046 -0.00002 0.00040 0.00002 0.00042 1.94088 A68 1.92486 -0.00018 -0.00007 -0.00017 -0.00025 1.92462 A69 1.90650 0.00004 -0.00033 -0.00000 -0.00033 1.90618 A70 1.95721 0.00002 -0.00026 0.00026 -0.00001 1.95720 A71 1.88761 -0.00002 0.00029 -0.00008 0.00021 1.88783 A72 1.88349 0.00000 -0.00000 -0.00014 -0.00014 1.88334 A73 1.93028 0.00001 0.00031 0.00012 0.00043 1.93072 A74 1.91286 -0.00001 -0.00025 -0.00014 -0.00039 1.91247 A75 1.89057 0.00000 -0.00009 -0.00003 -0.00012 1.89046 A76 1.97324 -0.00003 0.00063 -0.00006 0.00057 1.97381 A77 1.89368 0.00002 0.00001 0.00027 0.00027 1.89396 A78 1.89014 -0.00002 -0.00037 -0.00040 -0.00077 1.88937 A79 1.90690 0.00001 -0.00000 0.00008 0.00007 1.90697 A80 1.91358 0.00001 0.00031 0.00006 0.00037 1.91395 A81 1.88418 0.00001 -0.00063 0.00006 -0.00058 1.88360 A82 1.88190 -0.00082 -0.00046 0.00017 -0.00029 1.88161 A83 1.90306 0.00009 -0.00008 -0.00004 -0.00012 1.90294 A84 1.90543 0.00045 0.00011 0.00043 0.00054 1.90596 A85 1.94256 0.00015 -0.00012 -0.00088 -0.00099 1.94157 A86 1.90122 0.00017 0.00040 0.00022 0.00062 1.90183 A87 1.92878 -0.00005 0.00015 0.00011 0.00026 1.92905 A88 1.92465 0.00017 -0.00094 0.00029 -0.00065 1.92399 A89 1.90687 0.00002 -0.00017 -0.00004 -0.00021 1.90666 A90 1.91478 -0.00004 0.00028 0.00015 0.00043 1.91521 A91 1.88056 -0.00008 -0.00046 -0.00044 -0.00090 1.87966 A92 1.95651 -0.00005 0.00131 0.00021 0.00152 1.95802 A93 1.87910 -0.00003 -0.00003 -0.00020 -0.00023 1.87887 A94 1.93413 -0.00005 -0.00039 -0.00010 -0.00049 1.93364 A95 1.92381 0.00002 0.00019 0.00011 0.00030 1.92411 A96 1.94265 0.00004 0.00042 -0.00005 0.00037 1.94303 A97 1.88926 0.00002 -0.00031 0.00015 -0.00016 1.88910 A98 1.88667 0.00001 -0.00005 0.00008 0.00004 1.88671 A99 1.88561 -0.00004 0.00013 -0.00019 -0.00007 1.88555 A100 1.94734 0.00002 -0.00027 0.00002 -0.00025 1.94709 A101 1.92095 0.00005 0.00004 0.00011 0.00015 1.92110 A102 1.94628 -0.00018 0.00055 -0.00032 0.00022 1.94650 A103 1.87354 -0.00002 0.00004 -0.00003 0.00001 1.87355 A104 1.89532 0.00007 -0.00027 0.00020 -0.00007 1.89524 A105 1.87761 0.00007 -0.00010 0.00003 -0.00007 1.87754 A106 1.87108 -0.00015 -0.00008 -0.00042 -0.00049 1.87058 A107 1.81282 0.00005 -0.00063 0.00004 -0.00060 1.81222 A108 1.94073 0.00005 -0.00050 0.00013 -0.00036 1.94036 A109 2.01169 0.00006 0.00053 0.00006 0.00060 2.01228 A110 1.91015 0.00004 0.00009 0.00031 0.00040 1.91055 A111 1.91526 -0.00005 0.00049 -0.00014 0.00035 1.91561 A112 1.91522 -0.00018 -0.00104 -0.00066 -0.00169 1.91353 A113 1.85998 0.00004 0.00001 -0.00007 -0.00010 1.85988 A114 1.91309 -0.00006 0.00013 0.00004 0.00018 1.91327 A115 1.96887 0.00023 0.00042 0.00022 0.00065 1.96953 A116 1.89910 -0.00002 0.00049 0.00066 0.00114 1.90024 A117 1.90697 -0.00001 -0.00002 -0.00022 -0.00023 1.90674 A118 2.04115 -0.00010 0.00023 -0.00044 -0.00021 2.04094 A119 1.96033 0.00012 0.00061 -0.00005 0.00057 1.96089 A120 1.97089 0.00000 0.00025 0.00011 0.00035 1.97124 A121 1.75783 -0.00002 0.00013 0.00033 0.00044 1.75827 A122 1.85164 0.00001 -0.00064 -0.00005 -0.00069 1.85095 A123 1.86225 -0.00000 -0.00072 0.00018 -0.00054 1.86171 A124 1.92977 0.00000 0.00079 0.00027 0.00107 1.93084 A125 1.90271 0.00007 0.00028 0.00030 0.00059 1.90330 A126 1.90446 -0.00002 -0.00064 -0.00012 -0.00077 1.90369 A127 1.80863 -0.00015 0.00017 0.00035 0.00049 1.80911 A128 1.97923 0.00004 -0.00007 -0.00030 -0.00037 1.97887 A129 1.93652 0.00005 -0.00046 -0.00046 -0.00090 1.93562 A130 2.14353 0.00010 0.00013 -0.00002 0.00012 2.14365 A131 2.07588 -0.00001 0.00024 -0.00010 0.00014 2.07602 A132 2.06363 -0.00008 -0.00037 0.00010 -0.00027 2.06336 A133 2.13781 -0.00004 0.00011 0.00016 0.00027 2.13808 A134 2.12823 -0.00013 -0.00084 -0.00025 -0.00109 2.12713 A135 2.01712 0.00016 0.00074 0.00010 0.00083 2.01795 A136 2.07294 0.00002 -0.00010 0.00003 -0.00007 2.07287 A137 2.13111 0.00001 0.00005 0.00004 0.00010 2.13121 A138 2.07905 -0.00003 0.00005 -0.00007 -0.00002 2.07903 A139 2.25641 -0.00012 0.00019 -0.00013 0.00005 2.25646 A140 1.83353 0.00001 -0.00003 0.00001 -0.00002 1.83351 A141 2.19324 0.00011 -0.00015 0.00012 -0.00003 2.19321 A142 2.31000 0.00001 0.00001 0.00001 0.00002 2.31003 A143 1.94371 0.00001 -0.00000 -0.00001 -0.00002 1.94369 A144 2.02944 -0.00002 -0.00000 0.00000 -0.00000 2.02944 A145 1.98372 -0.00008 -0.00000 0.00009 0.00009 1.98381 A146 2.12131 0.00003 0.00025 -0.00016 0.00009 2.12140 A147 2.17806 0.00005 -0.00027 0.00008 -0.00019 2.17787 A148 2.24217 -0.00001 0.00003 0.00007 0.00009 2.24226 A149 2.02040 0.00001 0.00000 -0.00003 -0.00003 2.02038 A150 2.02061 0.00000 -0.00003 -0.00004 -0.00007 2.02055 D1 3.04782 -0.00001 -0.00055 -0.00225 -0.00280 3.04501 D2 0.96684 -0.00000 -0.00014 -0.00205 -0.00218 0.96466 D3 -1.12921 -0.00001 -0.00029 -0.00209 -0.00238 -1.13159 D4 2.50851 -0.00076 0.01220 0.00815 0.02035 2.52886 D5 0.62779 -0.00044 0.01203 0.00752 0.01955 0.64734 D6 -1.63470 -0.00036 0.01258 0.00805 0.02063 -1.61406 D7 -0.92693 0.00024 -0.00916 -0.00223 -0.01139 -0.93832 D8 0.93941 0.00015 -0.00989 -0.00193 -0.01181 0.92760 D9 -3.03741 0.00008 -0.01082 -0.00262 -0.01343 -3.05085 D10 -0.76102 -0.00021 0.00486 -0.00047 0.00438 -0.75663 D11 -2.60283 -0.00015 0.00667 -0.00049 0.00618 -2.59665 D12 1.42268 -0.00030 0.00658 -0.00017 0.00641 1.42908 D13 -2.27513 -0.00032 -0.01068 -0.00878 -0.01946 -2.29459 D14 2.14972 -0.00031 -0.01172 -0.00928 -0.02100 2.12871 D15 -0.06439 -0.00062 -0.01269 -0.00946 -0.02215 -0.08654 D16 2.98570 -0.00090 -0.00987 -0.00659 -0.01645 2.96925 D17 -1.38889 -0.00049 -0.00922 -0.00613 -0.01535 -1.40424 D18 0.83166 -0.00028 -0.00755 -0.00591 -0.01346 0.81820 D19 -1.53616 -0.00026 0.00018 0.00112 0.00131 -1.53485 D20 2.91369 0.00039 0.00043 0.00104 0.00147 2.91516 D21 0.65967 0.00001 -0.00005 0.00109 0.00104 0.66070 D22 3.04504 0.00008 -0.00246 0.00042 -0.00204 3.04300 D23 -1.37798 0.00006 -0.00285 0.00026 -0.00260 -1.38058 D24 0.83247 0.00008 -0.00289 0.00010 -0.00279 0.82968 D25 -1.77919 0.00009 0.00397 0.00337 0.00734 -1.77185 D26 2.66963 0.00006 0.00361 0.00323 0.00684 2.67647 D27 0.44158 0.00004 0.00389 0.00348 0.00737 0.44896 D28 2.83229 -0.00003 -0.00446 -0.00258 -0.00704 2.82525 D29 -1.61107 0.00000 -0.00436 -0.00248 -0.00685 -1.61792 D30 0.61530 0.00001 -0.00428 -0.00249 -0.00677 0.60853 D31 -2.80955 0.00032 0.02334 0.01828 0.04162 -2.76793 D32 1.36787 0.00016 0.02343 0.01845 0.04189 1.40976 D33 -0.70176 0.00026 0.02396 0.01855 0.04252 -0.65925 D34 -2.97870 -0.00001 0.00728 0.00617 0.01344 -2.96526 D35 -0.86736 -0.00026 0.00681 0.00519 0.01200 -0.85535 D36 1.24143 0.00001 0.00701 0.00557 0.01258 1.25400 D37 -1.48656 -0.00015 0.00539 0.00110 0.00648 -1.48008 D38 2.81923 -0.00001 0.00461 0.00037 0.00499 2.82422 D39 0.70179 -0.00011 0.00539 0.00082 0.00621 0.70800 D40 -1.90691 0.00001 0.00196 -0.00250 -0.00054 -1.90745 D41 0.26989 -0.00008 0.00083 -0.00272 -0.00188 0.26800 D42 2.31714 -0.00008 0.00195 -0.00285 -0.00090 2.31624 D43 1.19414 -0.00008 0.00303 -0.00016 0.00288 1.19701 D44 -3.06911 -0.00009 0.00382 -0.00008 0.00374 -3.06537 D45 -0.96214 -0.00001 0.00352 0.00019 0.00371 -0.95843 D46 -2.80908 -0.00006 -0.00498 -0.00324 -0.00822 -2.81729 D47 -0.67189 -0.00004 -0.00474 -0.00336 -0.00809 -0.67998 D48 1.38683 -0.00004 -0.00476 -0.00344 -0.00819 1.37864 D49 2.48281 0.00019 0.00692 0.00611 0.01303 2.49584 D50 0.34585 -0.00000 0.00701 0.00627 0.01327 0.35912 D51 -1.71580 0.00002 0.00696 0.00654 0.01351 -1.70230 D52 -1.34800 0.00003 0.00458 0.00136 0.00594 -1.34205 D53 2.81706 0.00002 0.00418 0.00111 0.00528 2.82235 D54 0.77611 0.00001 0.00512 0.00111 0.00624 0.78235 D55 1.87078 -0.00002 -0.00662 -0.00492 -0.01154 1.85923 D56 -0.24735 -0.00002 -0.00703 -0.00517 -0.01220 -0.25955 D57 -2.28831 -0.00004 -0.00608 -0.00517 -0.01125 -2.29955 D58 0.03230 -0.00002 -0.00609 -0.00308 -0.00918 0.02312 D59 -3.09117 -0.00001 -0.00633 -0.00212 -0.00845 -3.09962 D60 3.09668 0.00002 0.00511 0.00320 0.00832 3.10500 D61 -0.02679 0.00004 0.00488 0.00417 0.00905 -0.01774 D62 1.44499 -0.00003 -0.00241 -0.00249 -0.00490 1.44008 D63 -2.70515 -0.00002 -0.00199 -0.00223 -0.00422 -2.70938 D64 -0.66347 -0.00003 -0.00194 -0.00238 -0.00432 -0.66780 D65 -1.64470 -0.00001 0.00098 -0.00036 0.00061 -1.64409 D66 0.48834 -0.00001 0.00140 -0.00010 0.00130 0.48964 D67 2.53003 -0.00001 0.00145 -0.00025 0.00120 2.53122 D68 0.02201 0.00001 0.00192 0.00064 0.00256 0.02457 D69 -3.11128 0.00002 0.00139 0.00005 0.00144 -3.10984 D70 3.11162 -0.00001 -0.00147 -0.00148 -0.00295 3.10867 D71 -0.02166 -0.00000 -0.00200 -0.00208 -0.00407 -0.02573 D72 0.15812 -0.00000 -0.00310 -0.00191 -0.00501 0.15311 D73 -2.99768 -0.00001 -0.00285 -0.00156 -0.00442 -3.00210 D74 2.99452 0.00001 0.00311 0.00162 0.00473 2.99925 D75 -0.16128 0.00001 0.00336 0.00196 0.00532 -0.15596 D76 2.63223 0.00002 -0.00203 0.00104 -0.00100 2.63123 D77 0.62408 0.00002 -0.00150 0.00124 -0.00025 0.62383 D78 -1.54418 0.00001 -0.00263 0.00113 -0.00150 -1.54568 D79 -0.64095 0.00008 -0.00402 0.00183 -0.00219 -0.64315 D80 -2.64910 0.00008 -0.00348 0.00203 -0.00145 -2.65055 D81 1.46582 0.00007 -0.00462 0.00192 -0.00270 1.46312 D82 -0.08992 0.00003 -0.00109 -0.00027 -0.00136 -0.09128 D83 3.04782 0.00003 -0.00095 -0.00027 -0.00122 3.04660 D84 -3.11999 -0.00003 0.00062 -0.00094 -0.00032 -3.12031 D85 0.01775 -0.00004 0.00076 -0.00095 -0.00018 0.01757 D86 -3.05509 0.00002 0.00041 0.00098 0.00138 -3.05370 D87 0.10032 -0.00001 0.00181 0.00009 0.00190 0.10222 D88 -0.02035 0.00005 -0.00118 0.00162 0.00044 -0.01991 D89 3.13505 0.00002 0.00022 0.00074 0.00096 3.13601 D90 3.13189 -0.00001 0.00001 0.00077 0.00078 3.13267 D91 -0.00103 0.00001 -0.00051 0.00087 0.00036 -0.00067 D92 0.01320 -0.00003 0.00104 -0.00153 -0.00049 0.01271 D93 3.14046 -0.00000 -0.00041 -0.00061 -0.00102 3.13944 D94 3.12146 -0.00003 0.00032 0.00042 0.00074 3.12220 D95 -0.00635 -0.00002 0.00007 0.00009 0.00016 -0.00619 D96 -0.00058 0.00007 -0.00037 0.00018 -0.00019 -0.00077 D97 3.14071 -0.00007 -0.00023 -0.00007 -0.00031 3.14040 D98 3.13814 0.00000 0.00039 0.00007 0.00046 3.13860 D99 0.00113 0.00001 0.00023 0.00008 0.00030 0.00143 D100 0.00326 -0.00006 0.00022 -0.00026 -0.00004 0.00322 D101 -3.13803 0.00008 0.00008 -0.00000 0.00008 -3.13795 D102 -0.87040 0.00001 0.00633 0.00143 0.00776 -0.86264 D103 -2.97471 -0.00004 0.00651 0.00152 0.00803 -2.96668 D104 1.19276 0.00007 0.00633 0.00181 0.00814 1.20090 D105 1.19327 -0.00004 0.00589 0.00136 0.00726 1.20053 D106 -0.91104 -0.00009 0.00608 0.00145 0.00753 -0.90351 D107 -3.02676 0.00002 0.00590 0.00174 0.00764 -3.01912 D108 -2.93118 -0.00009 0.00676 0.00101 0.00777 -2.92341 D109 1.24769 -0.00014 0.00695 0.00110 0.00805 1.25574 D110 -0.86802 -0.00003 0.00676 0.00139 0.00815 -0.85987 D111 -3.04139 -0.00010 0.00544 0.00123 0.00667 -3.03472 D112 -0.97528 0.00004 0.00436 0.00066 0.00502 -0.97026 D113 1.14224 -0.00005 0.00417 0.00055 0.00472 1.14696 D114 1.16131 -0.00009 0.00543 0.00132 0.00675 1.16806 D115 -3.05577 0.00004 0.00436 0.00075 0.00510 -3.05067 D116 -0.93824 -0.00005 0.00416 0.00064 0.00480 -0.93344 D117 -0.96140 -0.00011 0.00517 0.00142 0.00659 -0.95482 D118 1.10470 0.00002 0.00410 0.00085 0.00494 1.10964 D119 -3.06096 -0.00006 0.00390 0.00074 0.00464 -3.05632 D120 -0.89715 0.00001 0.00220 0.00050 0.00270 -0.89445 D121 -2.98818 0.00000 0.00272 0.00030 0.00302 -2.98516 D122 1.20304 0.00002 0.00216 0.00050 0.00267 1.20570 D123 1.11374 -0.00006 0.00240 0.00069 0.00309 1.11682 D124 -0.97729 -0.00006 0.00291 0.00049 0.00341 -0.97389 D125 -3.06926 -0.00004 0.00236 0.00070 0.00305 -3.06621 D126 -3.05974 0.00006 0.00190 0.00082 0.00272 -3.05703 D127 1.13241 0.00006 0.00242 0.00062 0.00304 1.13545 D128 -0.95956 0.00007 0.00186 0.00082 0.00268 -0.95687 D129 0.90539 -0.00000 0.00043 0.00102 0.00145 0.90684 D130 2.98337 0.00001 0.00033 0.00107 0.00140 2.98477 D131 -1.21743 0.00002 0.00058 0.00098 0.00156 -1.21587 D132 -1.10429 0.00001 0.00032 0.00056 0.00088 -1.10340 D133 0.97369 0.00003 0.00023 0.00061 0.00084 0.97452 D134 3.05608 0.00003 0.00048 0.00052 0.00099 3.05707 D135 3.06756 -0.00001 0.00089 0.00066 0.00155 3.06911 D136 -1.13765 0.00000 0.00079 0.00071 0.00150 -1.13615 D137 0.94474 0.00001 0.00104 0.00062 0.00166 0.94640 D138 -0.35364 0.00006 -0.00269 0.00115 -0.00155 -0.35519 D139 2.77055 0.00004 -0.00247 0.00022 -0.00225 2.76830 D140 1.79085 0.00001 -0.00290 0.00096 -0.00194 1.78892 D141 -1.36814 -0.00000 -0.00268 0.00004 -0.00264 -1.37078 D142 -2.38973 -0.00002 -0.00323 0.00093 -0.00230 -2.39203 D143 0.73447 -0.00003 -0.00300 0.00000 -0.00300 0.73147 D144 3.08882 -0.00001 0.00078 -0.00089 -0.00011 3.08871 D145 0.98025 0.00000 0.00037 -0.00105 -0.00068 0.97957 D146 -1.10297 0.00000 0.00044 -0.00100 -0.00056 -1.10352 D147 -1.10453 -0.00001 0.00076 -0.00105 -0.00029 -1.10482 D148 3.07009 0.00000 0.00035 -0.00121 -0.00085 3.06923 D149 0.98687 0.00000 0.00042 -0.00116 -0.00073 0.98614 D150 0.98984 -0.00000 0.00060 -0.00091 -0.00031 0.98953 D151 -1.11872 0.00000 0.00019 -0.00107 -0.00088 -1.11960 D152 3.08124 0.00000 0.00026 -0.00102 -0.00076 3.08049 D153 -3.00200 -0.00001 -0.00171 -0.00529 -0.00700 -3.00900 D154 -0.93820 0.00001 -0.00294 -0.00567 -0.00861 -0.94681 D155 1.11799 -0.00004 -0.00291 -0.00585 -0.00876 1.10923 D156 -0.89135 -0.00000 -0.00129 -0.00493 -0.00622 -0.89757 D157 1.17245 0.00002 -0.00252 -0.00531 -0.00783 1.16461 D158 -3.05454 -0.00003 -0.00249 -0.00549 -0.00799 -3.06253 D159 1.17032 0.00002 -0.00187 -0.00478 -0.00666 1.16367 D160 -3.04907 0.00005 -0.00310 -0.00517 -0.00827 -3.05734 D161 -0.99287 -0.00000 -0.00308 -0.00534 -0.00842 -1.00129 D162 1.05474 -0.00041 0.00024 -0.00132 -0.00107 1.05368 D163 3.12564 -0.00034 -0.00018 -0.00172 -0.00191 3.12373 D164 -1.03838 -0.00021 0.00041 -0.00138 -0.00097 -1.03935 D165 -1.03173 -0.00009 0.00070 -0.00087 -0.00015 -1.03188 D166 1.03917 -0.00002 0.00028 -0.00126 -0.00099 1.03818 D167 -3.12486 0.00011 0.00087 -0.00093 -0.00006 -3.12491 D168 3.12050 -0.00024 0.00032 -0.00059 -0.00025 3.12025 D169 -1.09178 -0.00016 -0.00010 -0.00098 -0.00110 -1.09288 D170 1.02738 -0.00004 0.00049 -0.00065 -0.00016 1.02722 D171 0.67069 0.00002 0.00531 0.00194 0.00725 0.67794 D172 -2.47916 0.00001 0.00584 0.00253 0.00837 -2.47079 D173 -1.40918 -0.00006 0.00633 0.00208 0.00842 -1.40077 D174 1.72416 -0.00007 0.00686 0.00267 0.00953 1.73369 D175 2.80957 0.00005 0.00590 0.00248 0.00839 2.81796 D176 -0.34028 0.00005 0.00643 0.00307 0.00951 -0.33077 D177 2.84105 0.00009 0.00150 -0.00115 0.00035 2.84140 D178 0.71190 0.00002 0.00053 -0.00108 -0.00056 0.71135 D179 -1.22604 0.00003 0.00146 -0.00138 0.00008 -1.22597 D180 -1.40079 -0.00003 0.00127 -0.00161 -0.00034 -1.40113 D181 2.75325 -0.00010 0.00030 -0.00154 -0.00125 2.75200 D182 0.81530 -0.00009 0.00123 -0.00184 -0.00061 0.81469 D183 0.76479 0.00003 0.00219 -0.00126 0.00093 0.76573 D184 -1.36436 -0.00005 0.00122 -0.00119 0.00003 -1.36433 D185 2.98088 -0.00004 0.00215 -0.00149 0.00066 2.98154 D186 -1.91683 0.00000 -0.00719 -0.00739 -0.01458 -1.93141 D187 0.11970 0.00001 -0.00641 -0.00673 -0.01314 0.10656 D188 2.22090 -0.00001 -0.00690 -0.00722 -0.01412 2.20678 D189 2.26353 0.00007 -0.00616 -0.00666 -0.01282 2.25071 D190 -1.98312 0.00007 -0.00538 -0.00600 -0.01138 -1.99450 D191 0.11808 0.00006 -0.00586 -0.00649 -0.01236 0.10572 D192 0.14884 -0.00006 -0.00704 -0.00749 -0.01454 0.13430 D193 2.18537 -0.00005 -0.00626 -0.00683 -0.01310 2.17227 D194 -1.99661 -0.00007 -0.00675 -0.00732 -0.01408 -2.01069 D195 -0.61717 0.00006 0.00393 0.00568 0.00961 -0.60756 D196 -2.67262 0.00010 0.00281 0.00505 0.00785 -2.66477 D197 1.48063 0.00012 0.00303 0.00543 0.00847 1.48909 D198 1.56780 -0.00001 0.00461 0.00532 0.00993 1.57773 D199 -0.48766 0.00003 0.00348 0.00469 0.00818 -0.47948 D200 -2.61759 0.00004 0.00371 0.00508 0.00880 -2.60880 D201 -2.78565 -0.00002 0.00373 0.00545 0.00918 -2.77647 D202 1.44208 0.00002 0.00261 0.00482 0.00742 1.44950 D203 -0.68786 0.00004 0.00283 0.00521 0.00804 -0.67982 D204 0.03313 0.00000 -0.00049 -0.00048 -0.00097 0.03217 D205 -3.11747 -0.00001 0.00004 -0.00057 -0.00053 -3.11800 D206 -3.12272 -0.00000 -0.00024 -0.00013 -0.00037 -3.12309 D207 0.00986 -0.00002 0.00030 -0.00023 0.00007 0.00993 D208 -0.01095 0.00002 -0.00018 0.00008 -0.00010 -0.01105 D209 3.13780 0.00003 -0.00061 0.00016 -0.00045 3.13734 D210 3.12697 0.00001 -0.00005 0.00007 0.00003 3.12700 D211 -0.00747 0.00003 -0.00047 0.00015 -0.00032 -0.00779 Item Value Threshold Converged? Maximum Force 0.001300 0.002500 YES RMS Force 0.000168 0.001667 YES Maximum Displacement 0.401101 0.010000 NO RMS Displacement 0.087492 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H36N7O16P3S)] Deg. of freedom 246 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 13.005173 1.011880 0.656899 2 15 0 -0.528316 -4.319669 -1.620175 3 15 0 -3.251802 -3.514296 -0.932557 4 15 0 -7.094815 0.308317 2.591574 5 8 0 -1.761653 -3.972498 -0.536450 6 8 0 0.738201 -3.784192 -0.827966 7 8 0 -3.432359 -2.258333 0.024398 8 8 0 -5.993988 1.247511 1.902124 9 8 0 -0.751148 -3.245497 -2.783020 10 8 0 -4.242656 -4.597686 -0.280107 11 8 0 -7.234490 0.973451 4.048809 12 8 0 -8.438380 0.777986 1.836973 13 8 0 1.364744 0.240508 -0.087705 14 8 0 -5.472537 3.282835 0.270464 15 8 0 -3.162193 0.517701 0.297800 16 8 0 -0.474646 -5.747297 -1.964734 17 8 0 -3.427842 -3.304142 -2.397418 18 8 0 -6.820946 -1.148863 2.573818 19 8 0 3.856815 0.973794 -0.077941 20 8 0 8.550117 0.466254 2.393700 21 7 0 4.449206 -0.341187 1.676656 22 7 0 8.940932 0.860698 0.188569 23 7 0 0.164507 5.517647 -2.909258 24 7 0 -2.379563 2.575790 -0.409525 25 7 0 -0.326235 2.980540 -1.264521 26 7 0 -2.056159 6.042645 -2.469549 27 7 0 -3.521993 4.612699 -1.199095 28 6 0 2.277597 -2.041102 -0.092332 29 6 0 2.223387 -0.638939 0.608059 30 6 0 11.327798 0.255303 0.495892 31 6 0 0.802475 -2.426993 -0.311797 32 6 0 10.287698 1.377629 0.389850 33 6 0 5.747058 0.297057 1.882276 34 6 0 -4.576978 -1.387035 -0.148868 35 6 0 6.797309 -0.127066 0.846421 36 6 0 2.995051 -1.953063 -1.449995 37 6 0 2.951905 -3.086974 0.813930 38 6 0 -3.385293 1.912879 0.408948 39 6 0 -4.359839 -0.159093 0.713739 40 6 0 -4.845329 2.092481 -0.064725 41 6 0 -5.513909 0.871510 0.596137 42 6 0 3.593857 0.061939 0.708691 43 6 0 8.169376 0.425769 1.228179 44 6 0 -1.014021 5.199521 -2.327398 45 6 0 -2.466532 3.788040 -1.067866 46 6 0 -1.189923 4.008633 -1.592414 47 6 0 -1.062711 2.158093 -0.557732 48 6 0 -3.222751 5.707787 -1.909457 49 1 0 13.673990 -0.143164 0.856713 50 1 0 -1.712604 -3.167541 -3.011046 51 1 0 -4.389113 -5.351534 -0.877859 52 1 0 -6.741267 0.454339 4.705564 53 1 0 -9.140953 0.114078 1.938655 54 1 0 1.949545 0.905845 -0.509030 55 1 0 -5.011308 3.977910 -0.259364 56 1 0 4.160203 -1.073111 2.309488 57 1 0 8.586286 0.776358 -0.753381 58 1 0 0.269667 6.434549 -3.317135 59 1 0 0.983698 4.963272 -2.710735 60 1 0 1.817343 -0.784807 1.620964 61 1 0 11.108213 -0.350221 1.378055 62 1 0 11.294664 -0.378674 -0.395387 63 1 0 0.243374 -2.407635 0.630323 64 1 0 0.334879 -1.743820 -1.020470 65 1 0 10.525043 2.045725 -0.444323 66 1 0 10.287856 1.965500 1.311609 67 1 0 6.103944 0.042611 2.881781 68 1 0 5.606115 1.381511 1.840951 69 1 0 -4.664246 -1.118413 -1.206510 70 1 0 -5.478726 -1.905513 0.190998 71 1 0 6.870762 -1.222782 0.833169 72 1 0 6.484242 0.196651 -0.151121 73 1 0 2.496031 -3.109077 1.813565 74 1 0 2.570815 -1.151005 -2.062335 75 1 0 2.887582 -2.894479 -1.996638 76 1 0 4.064909 -1.754805 -1.323128 77 1 0 2.839988 -4.084971 0.382601 78 1 0 4.023559 -2.892444 0.923341 79 1 0 -3.288727 2.248985 1.452351 80 1 0 -4.261058 -0.472890 1.758401 81 1 0 -4.839364 1.900426 -1.151871 82 1 0 -6.355294 0.514369 -0.004852 83 1 0 -0.712489 1.229386 -0.129937 84 1 0 -4.034874 6.417670 -2.048570 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0615281 0.0203113 0.0172325 808 basis functions, 1584 primitive gaussians, 808 cartesian basis functions 200 alpha electrons 200 beta electrons nuclear repulsion energy 7428.5658729400 Hartrees. NAtoms= 84 NActive= 84 NUniq= 84 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) (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) (A) (A) (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= 9.98D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -3831.28790211 A.U. after 12 cycles Convg = 0.3385D-08 -V/T = 2.0071 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001700379 RMS 0.000210077 Step number 47 out of a maximum of 457 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.34D+00 RLast= 1.27D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00084 0.00214 0.00235 0.00242 0.00257 Eigenvalues --- 0.00260 0.00304 0.00347 0.00443 0.00502 Eigenvalues --- 0.00571 0.00730 0.00790 0.01079 0.01238 Eigenvalues --- 0.01452 0.01671 0.01802 0.01900 0.01977 Eigenvalues --- 0.02104 0.02161 0.02209 0.02224 0.02312 Eigenvalues --- 0.02339 0.02370 0.02439 0.02466 0.02520 Eigenvalues --- 0.02615 0.02703 0.02843 0.02896 0.02971 Eigenvalues --- 0.03117 0.03150 0.03299 0.03447 0.03570 Eigenvalues --- 0.04096 0.04182 0.04391 0.04449 0.04487 Eigenvalues --- 0.04534 0.04565 0.04881 0.05060 0.05067 Eigenvalues --- 0.05132 0.05171 0.05311 0.05368 0.05378 Eigenvalues --- 0.05397 0.05450 0.05462 0.05493 0.05499 Eigenvalues --- 0.05522 0.05552 0.05593 0.05605 0.05648 Eigenvalues --- 0.05666 0.05755 0.05777 0.05814 0.05859 Eigenvalues --- 0.06020 0.06370 0.06498 0.06708 0.06999 Eigenvalues --- 0.07284 0.07523 0.07781 0.08979 0.09226 Eigenvalues --- 0.09346 0.09770 0.09881 0.10603 0.10886 Eigenvalues --- 0.11231 0.11706 0.11935 0.12857 0.12957 Eigenvalues --- 0.13268 0.13561 0.13680 0.13804 0.14063 Eigenvalues --- 0.14165 0.14250 0.14297 0.14464 0.15327 Eigenvalues --- 0.15572 0.15782 0.15827 0.15962 0.15980 Eigenvalues --- 0.15992 0.15998 0.16000 0.16005 0.16009 Eigenvalues --- 0.16015 0.16026 0.16042 0.16061 0.16093 Eigenvalues --- 0.16141 0.16190 0.16243 0.16476 0.16639 Eigenvalues --- 0.16904 0.17125 0.17825 0.17949 0.18423 Eigenvalues --- 0.19041 0.19342 0.20575 0.20777 0.21121 Eigenvalues --- 0.21637 0.21642 0.21760 0.21806 0.21882 Eigenvalues --- 0.22043 0.22090 0.22259 0.22357 0.22481 Eigenvalues --- 0.22938 0.23118 0.23225 0.23952 0.24147 Eigenvalues --- 0.24506 0.24807 0.24891 0.24997 0.25004 Eigenvalues --- 0.25276 0.25310 0.25507 0.25590 0.25979 Eigenvalues --- 0.26046 0.26317 0.26487 0.26597 0.26849 Eigenvalues --- 0.27533 0.27645 0.27832 0.28027 0.28663 Eigenvalues --- 0.30261 0.33356 0.33867 0.33955 0.33981 Eigenvalues --- 0.34125 0.34144 0.34215 0.34239 0.34294 Eigenvalues --- 0.34299 0.34322 0.34379 0.34438 0.34470 Eigenvalues --- 0.34493 0.34545 0.34574 0.34613 0.34637 Eigenvalues --- 0.34678 0.34712 0.35074 0.35256 0.36082 Eigenvalues --- 0.36873 0.37636 0.38741 0.38991 0.39333 Eigenvalues --- 0.40415 0.41116 0.42116 0.43062 0.43428 Eigenvalues --- 0.44220 0.44422 0.46185 0.47685 0.48441 Eigenvalues --- 0.49558 0.50208 0.50753 0.51551 0.51640 Eigenvalues --- 0.51792 0.52868 0.52930 0.53514 0.55301 Eigenvalues --- 0.55687 0.56759 0.58780 0.60048 0.61098 Eigenvalues --- 0.61271 0.61937 0.64033 0.64664 0.65858 Eigenvalues --- 0.69585 0.70602 0.76579 0.76868 0.77051 Eigenvalues --- 0.77371 0.79317 0.89277 0.93001 0.93597 Eigenvalues --- 0.94441 0.95360 0.97393 0.98891 0.99150 Eigenvalues --- 0.99725 1.00445 1.01004 1.01926 1.09803 Eigenvalues --- 2.305741000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.387 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.49506 0.43684 -1.02331 -0.01350 -0.04370 DIIS coeff's: 0.16651 -0.10968 0.15115 -0.03321 -0.03714 DIIS coeff's: -0.00730 -0.01021 0.02850 Cosine: 0.852 > 0.500 Length: 0.946 GDIIS step was calculated using 13 of the last 46 vectors. Iteration 1 RMS(Cart)= 0.14620589 RMS(Int)= 0.00118817 Iteration 2 RMS(Cart)= 0.00509137 RMS(Int)= 0.00002030 Iteration 3 RMS(Cart)= 0.00000352 RMS(Int)= 0.00002029 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002029 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.49059 -0.00003 -0.00004 -0.00006 -0.00009 3.49049 R2 2.55034 -0.00000 0.00002 -0.00002 0.00000 2.55034 R3 3.17120 0.00003 -0.00171 -0.00053 -0.00224 3.16896 R4 2.99889 0.00090 -0.00120 0.00013 -0.00107 2.99783 R5 3.02103 -0.00017 0.00133 0.00053 0.00186 3.02289 R6 2.77714 -0.00005 0.00016 0.00014 0.00030 2.77744 R7 3.03970 -0.00170 0.00239 0.00029 0.00268 3.04238 R8 3.00330 -0.00006 -0.00118 -0.00049 -0.00168 3.00163 R9 3.03607 -0.00074 -0.00000 -0.00036 -0.00036 3.03570 R10 2.81625 0.00024 -0.00015 0.00020 0.00005 2.81629 R11 3.02902 0.00057 -0.00037 0.00040 0.00004 3.02905 R12 3.03855 0.00036 -0.00053 0.00010 -0.00043 3.03812 R13 3.04427 -0.00004 0.00013 0.00015 0.00028 3.04454 R14 2.80208 -0.00003 0.00007 0.00002 0.00009 2.80217 R15 2.74664 0.00016 -0.00008 0.00012 0.00003 2.74667 R16 2.73804 -0.00007 -0.00022 0.00028 0.00007 2.73810 R17 2.72373 -0.00004 -0.00011 -0.00013 -0.00024 2.72349 R18 1.87309 0.00016 0.00017 0.00054 0.00071 1.87380 R19 1.83901 -0.00003 0.00023 0.00011 0.00034 1.83935 R20 1.83612 -0.00000 -0.00003 0.00005 0.00002 1.83615 R21 1.83675 -0.00002 -0.00000 0.00004 0.00004 1.83679 R22 2.66899 0.00003 -0.00008 -0.00037 -0.00044 2.66855 R23 1.85365 0.00004 0.00011 -0.00000 0.00011 1.85375 R24 2.62031 0.00033 -0.00052 0.00001 -0.00051 2.61980 R25 1.86747 -0.00007 0.00038 -0.00010 0.00028 1.86775 R26 2.67825 -0.00040 0.00025 -0.00013 0.00014 2.67839 R27 2.71583 -0.00028 -0.00006 -0.00043 -0.00051 2.71532 R28 2.32936 0.00012 0.00010 0.00004 0.00014 2.32950 R29 2.31832 0.00027 -0.00029 0.00005 -0.00024 2.31808 R30 2.76059 0.00017 -0.00038 0.00002 -0.00036 2.76023 R31 2.55713 -0.00004 -0.00049 -0.00020 -0.00069 2.55645 R32 1.90826 0.00000 -0.00007 0.00002 -0.00004 1.90821 R33 2.75246 0.00004 -0.00004 0.00007 0.00003 2.75249 R34 2.58088 -0.00019 0.00027 -0.00005 0.00022 2.58109 R35 1.90868 -0.00010 -0.00004 -0.00000 -0.00004 1.90863 R36 2.55546 -0.00002 -0.00024 -0.00014 -0.00038 2.55508 R37 1.90678 -0.00005 -0.00003 -0.00002 -0.00005 1.90673 R38 1.90649 -0.00005 -0.00005 -0.00002 -0.00006 1.90642 R39 2.75203 -0.00010 -0.00048 -0.00033 -0.00081 2.75122 R40 2.61201 -0.00021 0.00023 -0.00003 0.00020 2.61221 R41 2.62566 -0.00001 0.00030 -0.00021 0.00009 2.62575 R42 2.61196 0.00012 0.00002 0.00011 0.00013 2.61209 R43 2.47717 0.00001 -0.00024 -0.00011 -0.00034 2.47683 R44 2.54736 0.00007 -0.00003 0.00012 0.00008 2.54744 R45 2.52600 0.00009 -0.00010 0.00003 -0.00008 2.52592 R46 2.54327 -0.00009 0.00018 0.00002 0.00020 2.54347 R47 2.53067 0.00002 -0.00008 0.00003 -0.00005 2.53062 R48 2.96365 -0.00006 0.00060 0.00022 0.00083 2.96448 R49 2.91108 -0.00003 0.00031 0.00022 0.00052 2.91160 R50 2.90658 0.00003 -0.00001 0.00005 0.00004 2.90662 R51 2.90911 0.00001 -0.00000 -0.00015 -0.00015 2.90895 R52 2.91505 0.00013 -0.00022 0.00020 -0.00001 2.91503 R53 2.08052 0.00006 -0.00019 0.00014 -0.00005 2.08048 R54 2.89854 -0.00000 0.00013 0.00003 0.00016 2.89870 R55 2.06412 0.00000 -0.00006 -0.00005 -0.00012 2.06400 R56 2.06785 -0.00001 -0.00001 0.00004 0.00002 2.06787 R57 2.07057 -0.00005 0.00010 -0.00006 0.00004 2.07061 R58 2.05936 0.00004 -0.00027 -0.00010 -0.00037 2.05899 R59 2.06882 0.00002 -0.00011 -0.00001 -0.00012 2.06870 R60 2.06597 -0.00003 0.00010 -0.00001 0.00009 2.06606 R61 2.90053 0.00017 -0.00033 -0.00049 -0.00081 2.89972 R62 2.06242 -0.00006 -0.00016 0.00012 -0.00004 2.06237 R63 2.06803 -0.00007 0.00038 -0.00008 0.00030 2.06833 R64 2.86534 -0.00009 -0.00013 -0.00027 -0.00039 2.86495 R65 2.06869 -0.00002 0.00004 -0.00002 0.00002 2.06871 R66 2.06792 -0.00002 0.00002 -0.00010 -0.00009 2.06783 R67 2.88698 0.00000 -0.00008 -0.00013 -0.00021 2.88677 R68 2.07540 0.00000 0.00034 0.00012 0.00046 2.07586 R69 2.06828 0.00006 -0.00034 0.00002 -0.00033 2.06795 R70 2.06857 -0.00006 0.00008 -0.00006 0.00002 2.06859 R71 2.06718 0.00001 0.00004 0.00002 0.00006 2.06724 R72 2.07009 -0.00000 -0.00010 0.00003 -0.00006 2.07003 R73 2.07662 -0.00001 0.00012 -0.00004 0.00008 2.07669 R74 2.06540 -0.00004 0.00001 -0.00000 0.00001 2.06541 R75 2.06859 0.00006 0.00006 0.00000 0.00006 2.06865 R76 2.92042 -0.00019 0.00024 -0.00012 0.00016 2.92058 R77 2.07954 0.00001 0.00010 0.00011 0.00022 2.07976 R78 2.93234 0.00027 0.00021 0.00051 0.00068 2.93302 R79 2.06970 0.00003 0.00017 0.00011 0.00028 2.06998 R80 2.91196 0.00024 0.00140 0.00115 0.00255 2.91451 R81 2.08625 -0.00009 0.00003 -0.00007 -0.00004 2.08620 R82 2.06722 0.00000 0.00004 0.00004 0.00008 2.06729 R83 2.66535 -0.00006 0.00004 -0.00004 0.00000 2.66536 R84 2.64126 -0.00006 0.00007 0.00004 0.00011 2.64136 R85 2.04245 0.00006 -0.00005 -0.00032 -0.00038 2.04207 R86 2.05523 -0.00004 0.00005 0.00003 0.00008 2.05531 A1 1.68341 -0.00002 0.00001 0.00024 0.00025 1.68367 A2 1.76640 0.00026 -0.00188 -0.00031 -0.00219 1.76421 A3 1.80112 0.00005 -0.00044 0.00006 -0.00038 1.80074 A4 1.95975 -0.00024 0.00273 0.00073 0.00346 1.96321 A5 1.82103 -0.00048 0.00097 0.00048 0.00145 1.82248 A6 1.99949 0.00034 0.00051 -0.00033 0.00019 1.99968 A7 2.07977 0.00006 -0.00205 -0.00058 -0.00263 2.07714 A8 1.75390 -0.00088 -0.00102 0.00004 -0.00098 1.75292 A9 1.85381 0.00068 0.00102 0.00054 0.00157 1.85538 A10 1.97322 -0.00009 -0.00138 -0.00076 -0.00215 1.97107 A11 1.79088 0.00001 0.00160 0.00065 0.00225 1.79313 A12 2.05669 0.00038 -0.00134 -0.00042 -0.00176 2.05492 A13 2.00580 -0.00013 0.00125 0.00010 0.00135 2.00715 A14 1.77940 0.00003 0.00022 0.00010 0.00032 1.77972 A15 1.77264 -0.00001 0.00068 0.00027 0.00095 1.77359 A16 2.03065 -0.00003 -0.00065 -0.00025 -0.00091 2.02974 A17 1.80438 -0.00002 -0.00078 -0.00045 -0.00123 1.80315 A18 2.01907 0.00001 0.00071 0.00045 0.00116 2.02023 A19 2.02077 0.00002 -0.00017 -0.00013 -0.00030 2.02047 A20 2.19046 -0.00043 -0.00470 -0.00086 -0.00556 2.18490 A21 2.12663 -0.00102 0.00071 0.00093 0.00164 2.12828 A22 2.08630 0.00111 -0.00038 -0.00024 -0.00062 2.08568 A23 2.05515 -0.00008 -0.00016 -0.00031 -0.00047 2.05468 A24 1.93412 0.00018 -0.00251 -0.00113 -0.00363 1.93049 A25 1.94522 0.00012 -0.00059 0.00017 -0.00042 1.94479 A26 1.92568 -0.00001 0.00052 0.00026 0.00078 1.92646 A27 1.93340 0.00002 -0.00053 -0.00012 -0.00066 1.93275 A28 1.84575 -0.00006 0.00213 0.00120 0.00333 1.84908 A29 1.83702 0.00018 -0.00052 0.00029 -0.00024 1.83678 A30 1.88568 0.00015 -0.00194 -0.00101 -0.00308 1.88260 A31 2.13188 0.00012 -0.00079 -0.00017 -0.00114 2.13074 A32 2.07456 -0.00004 0.00108 0.00032 0.00123 2.07580 A33 2.07523 -0.00008 0.00087 0.00031 0.00101 2.07623 A34 2.12962 0.00002 -0.00064 -0.00016 -0.00082 2.12880 A35 2.07507 -0.00001 0.00054 0.00001 0.00053 2.07560 A36 2.07709 -0.00001 -0.00014 -0.00001 -0.00017 2.07692 A37 2.06978 0.00000 0.00067 0.00038 0.00099 2.07077 A38 2.08715 -0.00002 0.00121 0.00047 0.00162 2.08877 A39 2.08777 0.00002 0.00077 0.00043 0.00115 2.08891 A40 2.24395 -0.00020 0.00025 0.00012 0.00037 2.24432 A41 2.18662 0.00009 -0.00028 0.00000 -0.00029 2.18633 A42 1.84677 0.00012 -0.00009 0.00005 -0.00004 1.84673 A43 1.81679 -0.00004 0.00011 -0.00003 0.00007 1.81686 A44 2.06444 0.00003 -0.00002 0.00009 0.00008 2.06452 A45 1.95794 -0.00013 0.00002 -0.00021 -0.00019 1.95775 A46 1.82812 -0.00016 0.00086 0.00040 0.00126 1.82938 A47 1.93816 0.00011 -0.00028 -0.00018 -0.00045 1.93770 A48 1.93869 -0.00003 -0.00041 0.00008 -0.00033 1.93836 A49 1.91267 -0.00002 -0.00084 -0.00029 -0.00113 1.91154 A50 1.91041 0.00021 -0.00036 0.00008 -0.00028 1.91013 A51 1.93286 -0.00011 0.00098 -0.00007 0.00091 1.93377 A52 1.93663 -0.00011 0.00002 -0.00010 -0.00008 1.93655 A53 1.86433 0.00010 0.00074 0.00011 0.00085 1.86518 A54 1.88757 0.00005 0.00018 0.00034 0.00052 1.88809 A55 1.98739 0.00004 -0.00190 -0.00022 -0.00213 1.98527 A56 1.88091 0.00003 0.00028 0.00017 0.00045 1.88135 A57 1.90481 -0.00011 0.00079 -0.00027 0.00051 1.90532 A58 1.89875 0.00001 0.00012 -0.00011 0.00000 1.89875 A59 1.91689 -0.00002 0.00026 -0.00003 0.00023 1.91711 A60 1.91325 0.00001 0.00000 -0.00001 -0.00001 1.91324 A61 1.90197 0.00003 -0.00066 -0.00029 -0.00095 1.90101 A62 1.92526 -0.00003 0.00014 0.00036 0.00050 1.92576 A63 1.90768 0.00001 0.00014 0.00009 0.00023 1.90791 A64 1.90376 0.00061 0.00025 0.00040 0.00065 1.90442 A65 1.87474 -0.00011 -0.00182 -0.00102 -0.00284 1.87190 A66 1.91289 -0.00026 0.00149 0.00093 0.00243 1.91532 A67 1.94088 -0.00004 0.00064 0.00018 0.00083 1.94171 A68 1.92462 -0.00026 -0.00019 -0.00044 -0.00063 1.92398 A69 1.90618 0.00007 -0.00039 -0.00005 -0.00044 1.90574 A70 1.95720 0.00005 -0.00027 0.00023 -0.00004 1.95716 A71 1.88783 -0.00004 0.00015 0.00008 0.00022 1.88805 A72 1.88334 0.00000 0.00011 -0.00028 -0.00017 1.88318 A73 1.93072 -0.00001 0.00048 0.00018 0.00066 1.93138 A74 1.91247 -0.00001 -0.00036 -0.00019 -0.00056 1.91192 A75 1.89046 0.00001 -0.00011 -0.00002 -0.00013 1.89033 A76 1.97381 -0.00015 0.00089 -0.00027 0.00061 1.97442 A77 1.89396 0.00003 0.00025 0.00005 0.00030 1.89425 A78 1.88937 0.00005 -0.00084 -0.00026 -0.00111 1.88826 A79 1.90697 0.00005 -0.00012 0.00036 0.00024 1.90721 A80 1.91395 0.00001 0.00039 0.00026 0.00065 1.91460 A81 1.88360 0.00001 -0.00063 -0.00014 -0.00077 1.88283 A82 1.88161 -0.00101 -0.00041 0.00009 -0.00032 1.88129 A83 1.90294 0.00011 -0.00025 -0.00002 -0.00027 1.90267 A84 1.90596 0.00055 0.00055 0.00027 0.00082 1.90679 A85 1.94157 0.00021 -0.00081 -0.00095 -0.00176 1.93980 A86 1.90183 0.00019 0.00070 0.00032 0.00101 1.90285 A87 1.92905 -0.00005 0.00023 0.00031 0.00054 1.92959 A88 1.92399 0.00037 -0.00095 0.00052 -0.00043 1.92356 A89 1.90666 -0.00002 0.00004 -0.00032 -0.00028 1.90638 A90 1.91521 -0.00012 0.00026 0.00040 0.00066 1.91587 A91 1.87966 -0.00009 -0.00108 -0.00041 -0.00149 1.87817 A92 1.95802 -0.00016 0.00211 0.00008 0.00219 1.96022 A93 1.87887 0.00003 -0.00043 -0.00032 -0.00075 1.87812 A94 1.93364 0.00000 -0.00078 -0.00006 -0.00084 1.93280 A95 1.92411 -0.00000 0.00043 0.00010 0.00053 1.92464 A96 1.94303 0.00001 0.00056 -0.00004 0.00052 1.94354 A97 1.88910 0.00002 -0.00018 0.00004 -0.00014 1.88896 A98 1.88671 0.00001 0.00001 0.00012 0.00013 1.88684 A99 1.88555 -0.00003 -0.00005 -0.00015 -0.00021 1.88534 A100 1.94709 0.00004 -0.00031 -0.00001 -0.00032 1.94676 A101 1.92110 0.00007 0.00006 0.00024 0.00030 1.92140 A102 1.94650 -0.00021 0.00046 -0.00045 0.00000 1.94651 A103 1.87355 -0.00003 -0.00004 0.00001 -0.00002 1.87353 A104 1.89524 0.00008 -0.00013 0.00018 0.00005 1.89529 A105 1.87754 0.00005 -0.00005 0.00005 0.00000 1.87755 A106 1.87058 -0.00018 -0.00030 -0.00039 -0.00068 1.86990 A107 1.81222 0.00008 -0.00065 -0.00001 -0.00068 1.81154 A108 1.94036 0.00008 -0.00050 0.00027 -0.00023 1.94014 A109 2.01228 0.00004 0.00056 0.00002 0.00061 2.01289 A110 1.91055 0.00006 0.00033 0.00038 0.00071 1.91126 A111 1.91561 -0.00008 0.00044 -0.00028 0.00015 1.91576 A112 1.91353 -0.00014 -0.00186 -0.00066 -0.00248 1.91106 A113 1.85988 -0.00003 0.00001 -0.00011 -0.00020 1.85968 A114 1.91327 -0.00009 0.00028 -0.00030 0.00002 1.91329 A115 1.96953 0.00033 0.00056 0.00043 0.00103 1.97056 A116 1.90024 -0.00010 0.00127 0.00077 0.00202 1.90226 A117 1.90674 0.00003 -0.00029 -0.00018 -0.00047 1.90627 A118 2.04094 -0.00013 -0.00039 -0.00060 -0.00097 2.03997 A119 1.96089 0.00013 0.00100 -0.00008 0.00095 1.96185 A120 1.97124 -0.00002 0.00028 0.00011 0.00039 1.97163 A121 1.75827 -0.00002 0.00049 0.00031 0.00074 1.75900 A122 1.85095 0.00003 -0.00071 -0.00003 -0.00074 1.85021 A123 1.86171 0.00003 -0.00077 0.00038 -0.00038 1.86133 A124 1.93084 0.00001 0.00121 0.00018 0.00143 1.93226 A125 1.90330 0.00008 0.00063 0.00055 0.00121 1.90451 A126 1.90369 -0.00001 -0.00085 -0.00005 -0.00093 1.90277 A127 1.80911 -0.00019 0.00041 0.00029 0.00059 1.80970 A128 1.97887 0.00006 -0.00059 -0.00039 -0.00094 1.97793 A129 1.93562 0.00006 -0.00070 -0.00054 -0.00120 1.93442 A130 2.14365 0.00003 0.00023 -0.00008 0.00015 2.14380 A131 2.07602 -0.00001 0.00019 0.00000 0.00019 2.07621 A132 2.06336 -0.00002 -0.00042 0.00006 -0.00036 2.06300 A133 2.13808 -0.00010 0.00011 0.00022 0.00033 2.13841 A134 2.12713 0.00009 -0.00150 -0.00033 -0.00183 2.12530 A135 2.01795 0.00001 0.00140 0.00010 0.00150 2.01945 A136 2.07287 0.00005 -0.00011 0.00002 -0.00008 2.07279 A137 2.13121 0.00001 0.00009 0.00008 0.00017 2.13138 A138 2.07903 -0.00006 0.00002 -0.00010 -0.00008 2.07895 A139 2.25646 -0.00018 0.00018 -0.00020 -0.00002 2.25643 A140 1.83351 -0.00001 -0.00005 -0.00004 -0.00008 1.83343 A141 2.19321 0.00019 -0.00013 0.00024 0.00011 2.19332 A142 2.31003 0.00003 -0.00003 0.00012 0.00009 2.31011 A143 1.94369 -0.00000 0.00001 -0.00005 -0.00004 1.94365 A144 2.02944 -0.00003 0.00002 -0.00006 -0.00004 2.02940 A145 1.98381 -0.00007 -0.00001 0.00009 0.00008 1.98389 A146 2.12140 -0.00001 0.00052 -0.00043 0.00009 2.12149 A147 2.17787 0.00008 -0.00054 0.00036 -0.00019 2.17769 A148 2.24226 -0.00000 0.00008 0.00004 0.00012 2.24238 A149 2.02038 -0.00000 -0.00000 -0.00005 -0.00005 2.02033 A150 2.02055 0.00001 -0.00008 0.00001 -0.00007 2.02048 D1 3.04501 0.00001 -0.00166 -0.00364 -0.00530 3.03971 D2 0.96466 -0.00002 -0.00108 -0.00320 -0.00428 0.96038 D3 -1.13159 -0.00002 -0.00142 -0.00327 -0.00469 -1.13628 D4 2.52886 -0.00099 0.01992 0.01285 0.03278 2.56164 D5 0.64734 -0.00057 0.01960 0.01242 0.03202 0.67935 D6 -1.61406 -0.00054 0.02074 0.01264 0.03337 -1.58069 D7 -0.93832 0.00031 -0.01104 -0.00204 -0.01308 -0.95140 D8 0.92760 0.00032 -0.01185 -0.00194 -0.01379 0.91380 D9 -3.05085 0.00025 -0.01338 -0.00256 -0.01593 -3.06678 D10 -0.75663 -0.00022 0.00575 0.00072 0.00648 -0.75016 D11 -2.59665 -0.00037 0.00762 0.00089 0.00851 -2.58814 D12 1.42908 -0.00045 0.00762 0.00135 0.00897 1.43806 D13 -2.29459 -0.00046 -0.01841 -0.01365 -0.03207 -2.32666 D14 2.12871 -0.00035 -0.02006 -0.01452 -0.03459 2.09413 D15 -0.08654 -0.00063 -0.02149 -0.01454 -0.03603 -0.12257 D16 2.96925 -0.00102 -0.01684 -0.01007 -0.02691 2.94235 D17 -1.40424 -0.00056 -0.01562 -0.00930 -0.02492 -1.42916 D18 0.81820 -0.00047 -0.01355 -0.00891 -0.02246 0.79574 D19 -1.53485 -0.00029 0.00112 0.00206 0.00319 -1.53167 D20 2.91516 0.00045 0.00133 0.00162 0.00295 2.91811 D21 0.66070 0.00003 0.00098 0.00157 0.00255 0.66326 D22 3.04300 0.00008 -0.00177 0.00020 -0.00157 3.04142 D23 -1.38058 0.00007 -0.00234 -0.00018 -0.00252 -1.38310 D24 0.82968 0.00007 -0.00244 -0.00029 -0.00274 0.82695 D25 -1.77185 0.00006 0.00724 0.00482 0.01206 -1.75979 D26 2.67647 0.00007 0.00666 0.00464 0.01130 2.68778 D27 0.44896 0.00005 0.00702 0.00486 0.01188 0.46084 D28 2.82525 -0.00001 -0.00690 -0.00372 -0.01062 2.81463 D29 -1.61792 0.00002 -0.00668 -0.00366 -0.01033 -1.62825 D30 0.60853 0.00003 -0.00648 -0.00352 -0.01000 0.59853 D31 -2.76793 0.00041 0.04067 0.02896 0.06963 -2.69830 D32 1.40976 0.00018 0.04083 0.02911 0.06994 1.47969 D33 -0.65925 0.00031 0.04152 0.02924 0.07076 -0.58848 D34 -2.96526 -0.00001 0.01186 0.00978 0.02164 -2.94362 D35 -0.85535 -0.00029 0.01050 0.00867 0.01917 -0.83619 D36 1.25400 0.00004 0.01096 0.00920 0.02016 1.27417 D37 -1.48008 -0.00025 0.00584 -0.00144 0.00435 -1.47573 D38 2.82422 -0.00007 0.00435 -0.00220 0.00220 2.82642 D39 0.70800 -0.00018 0.00534 -0.00184 0.00349 0.71149 D40 -1.90745 -0.00007 0.00072 -0.00413 -0.00341 -1.91086 D41 0.26800 -0.00003 -0.00113 -0.00440 -0.00554 0.26247 D42 2.31624 -0.00008 0.00026 -0.00449 -0.00422 2.31202 D43 1.19701 -0.00012 0.00426 -0.00051 0.00377 1.20078 D44 -3.06537 -0.00014 0.00540 -0.00059 0.00479 -3.06058 D45 -0.95843 -0.00003 0.00534 -0.00006 0.00528 -0.95315 D46 -2.81729 -0.00007 -0.00796 -0.00432 -0.01226 -2.82956 D47 -0.67998 -0.00006 -0.00780 -0.00449 -0.01225 -0.69223 D48 1.37864 -0.00008 -0.00789 -0.00470 -0.01257 1.36607 D49 2.49584 0.00027 0.01234 0.00801 0.02035 2.51618 D50 0.35912 -0.00003 0.01274 0.00794 0.02065 0.37977 D51 -1.70230 0.00000 0.01293 0.00837 0.02131 -1.68098 D52 -1.34205 -0.00000 0.00854 0.00250 0.01103 -1.33102 D53 2.82235 0.00000 0.00794 0.00218 0.01012 2.83247 D54 0.78235 -0.00005 0.00902 0.00246 0.01147 0.79382 D55 1.85923 0.00001 -0.01091 -0.00663 -0.01753 1.84170 D56 -0.25955 0.00001 -0.01150 -0.00695 -0.01845 -0.27800 D57 -2.29955 -0.00005 -0.01043 -0.00667 -0.01709 -2.31665 D58 0.02312 -0.00000 -0.01029 -0.00488 -0.01517 0.00795 D59 -3.09962 0.00000 -0.01008 -0.00387 -0.01395 -3.11357 D60 3.10500 -0.00001 0.00916 0.00425 0.01341 3.11841 D61 -0.01774 -0.00000 0.00937 0.00526 0.01463 -0.00311 D62 1.44008 -0.00001 -0.00430 -0.00429 -0.00859 1.43149 D63 -2.70938 -0.00003 -0.00376 -0.00387 -0.00763 -2.71701 D64 -0.66780 -0.00004 -0.00376 -0.00400 -0.00776 -0.67555 D65 -1.64409 -0.00001 0.00128 -0.00107 0.00021 -1.64387 D66 0.48964 -0.00002 0.00182 -0.00065 0.00117 0.49081 D67 2.53122 -0.00003 0.00182 -0.00078 0.00104 2.53227 D68 0.02457 -0.00001 0.00316 0.00062 0.00378 0.02835 D69 -3.10984 0.00002 0.00205 0.00109 0.00313 -3.10671 D70 3.10867 -0.00001 -0.00241 -0.00260 -0.00501 3.10366 D71 -0.02573 0.00001 -0.00352 -0.00214 -0.00566 -0.03139 D72 0.15311 0.00001 -0.00486 -0.00272 -0.00758 0.14553 D73 -3.00210 -0.00000 -0.00451 -0.00223 -0.00675 -3.00885 D74 2.99925 0.00000 0.00490 0.00213 0.00703 3.00628 D75 -0.15596 -0.00001 0.00524 0.00262 0.00787 -0.14809 D76 2.63123 -0.00001 -0.00187 0.00086 -0.00103 2.63021 D77 0.62383 -0.00001 -0.00119 0.00111 -0.00007 0.62376 D78 -1.54568 0.00001 -0.00246 0.00116 -0.00130 -1.54698 D79 -0.64315 0.00007 -0.00336 0.00285 -0.00051 -0.64366 D80 -2.65055 0.00007 -0.00267 0.00311 0.00045 -2.65010 D81 1.46312 0.00009 -0.00395 0.00316 -0.00079 1.46234 D82 -0.09128 0.00004 -0.00040 0.00052 0.00013 -0.09115 D83 3.04660 0.00005 -0.00052 0.00113 0.00061 3.04721 D84 -3.12031 -0.00003 0.00088 -0.00117 -0.00029 -3.12059 D85 0.01757 -0.00002 0.00075 -0.00056 0.00020 0.01777 D86 -3.05370 -0.00003 -0.00009 -0.00062 -0.00070 -3.05440 D87 0.10222 -0.00003 0.00189 -0.00132 0.00057 0.10279 D88 -0.01991 0.00001 -0.00126 0.00101 -0.00025 -0.02016 D89 3.13601 0.00002 0.00072 0.00030 0.00102 3.13703 D90 3.13267 -0.00002 -0.00024 0.00109 0.00085 3.13352 D91 -0.00067 -0.00001 -0.00064 0.00060 -0.00004 -0.00071 D92 0.01271 -0.00000 0.00117 -0.00099 0.00018 0.01289 D93 3.13944 -0.00000 -0.00088 -0.00026 -0.00113 3.13830 D94 3.12220 -0.00003 0.00055 0.00077 0.00132 3.12352 D95 -0.00619 -0.00002 0.00021 0.00030 0.00051 -0.00568 D96 -0.00077 0.00007 -0.00030 -0.00033 -0.00063 -0.00140 D97 3.14040 -0.00006 -0.00049 0.00088 0.00040 3.14080 D98 3.13860 0.00002 0.00032 0.00056 0.00088 3.13949 D99 0.00143 0.00001 0.00047 -0.00017 0.00030 0.00173 D100 0.00322 -0.00006 -0.00003 0.00026 0.00022 0.00344 D101 -3.13795 0.00007 0.00015 -0.00096 -0.00081 -3.13876 D102 -0.86264 0.00004 0.00831 0.00197 0.01028 -0.85236 D103 -2.96668 -0.00003 0.00868 0.00205 0.01073 -2.95595 D104 1.20090 0.00006 0.00871 0.00242 0.01113 1.21203 D105 1.20053 -0.00002 0.00768 0.00176 0.00944 1.20997 D106 -0.90351 -0.00009 0.00804 0.00185 0.00989 -0.89362 D107 -3.01912 0.00000 0.00807 0.00222 0.01029 -3.00883 D108 -2.92341 -0.00010 0.00845 0.00160 0.01005 -2.91336 D109 1.25574 -0.00018 0.00881 0.00169 0.01050 1.26624 D110 -0.85987 -0.00008 0.00884 0.00205 0.01090 -0.84897 D111 -3.03472 -0.00015 0.00806 0.00087 0.00893 -3.02579 D112 -0.97026 0.00007 0.00636 -0.00002 0.00634 -0.96392 D113 1.14696 -0.00005 0.00617 -0.00026 0.00591 1.15288 D114 1.16806 -0.00018 0.00832 0.00101 0.00933 1.17739 D115 -3.05067 0.00004 0.00663 0.00011 0.00674 -3.04393 D116 -0.93344 -0.00008 0.00644 -0.00013 0.00631 -0.92713 D117 -0.95482 -0.00016 0.00788 0.00123 0.00910 -0.94572 D118 1.10964 0.00005 0.00618 0.00033 0.00651 1.11615 D119 -3.05632 -0.00006 0.00599 0.00009 0.00609 -3.05023 D120 -0.89445 0.00004 0.00413 -0.00036 0.00377 -0.89069 D121 -2.98516 0.00002 0.00458 -0.00044 0.00414 -2.98102 D122 1.20570 0.00006 0.00399 -0.00028 0.00371 1.20941 D123 1.11682 -0.00010 0.00452 -0.00016 0.00437 1.12119 D124 -0.97389 -0.00012 0.00497 -0.00023 0.00474 -0.96915 D125 -3.06621 -0.00008 0.00438 -0.00007 0.00431 -3.06190 D126 -3.05703 0.00008 0.00415 -0.00029 0.00386 -3.05317 D127 1.13545 0.00006 0.00459 -0.00036 0.00423 1.13968 D128 -0.95687 0.00010 0.00401 -0.00021 0.00380 -0.95307 D129 0.90684 -0.00005 0.00181 -0.00055 0.00126 0.90810 D130 2.98477 -0.00001 0.00160 -0.00038 0.00122 2.98598 D131 -1.21587 -0.00003 0.00187 -0.00045 0.00142 -1.21445 D132 -1.10340 0.00003 0.00121 -0.00113 0.00008 -1.10332 D133 0.97452 0.00007 0.00100 -0.00096 0.00004 0.97456 D134 3.05707 0.00005 0.00127 -0.00103 0.00024 3.05731 D135 3.06911 -0.00001 0.00186 -0.00077 0.00109 3.07020 D136 -1.13615 0.00003 0.00166 -0.00061 0.00105 -1.13510 D137 0.94640 0.00001 0.00193 -0.00068 0.00125 0.94765 D138 -0.35519 0.00005 -0.00165 0.00020 -0.00145 -0.35664 D139 2.76830 0.00005 -0.00184 -0.00077 -0.00261 2.76569 D140 1.78892 0.00001 -0.00232 0.00001 -0.00231 1.78661 D141 -1.37078 0.00000 -0.00251 -0.00097 -0.00348 -1.37425 D142 -2.39203 -0.00000 -0.00266 -0.00012 -0.00278 -2.39480 D143 0.73147 -0.00001 -0.00285 -0.00109 -0.00395 0.72752 D144 3.08871 -0.00002 0.00069 -0.00103 -0.00034 3.08837 D145 0.97957 0.00001 0.00035 -0.00141 -0.00106 0.97851 D146 -1.10352 0.00001 0.00041 -0.00137 -0.00096 -1.10448 D147 -1.10482 -0.00002 0.00068 -0.00131 -0.00063 -1.10544 D148 3.06923 0.00001 0.00034 -0.00168 -0.00134 3.06789 D149 0.98614 0.00001 0.00041 -0.00165 -0.00124 0.98490 D150 0.98953 -0.00002 0.00053 -0.00116 -0.00063 0.98890 D151 -1.11960 0.00001 0.00019 -0.00154 -0.00135 -1.12095 D152 3.08049 0.00001 0.00025 -0.00150 -0.00125 3.07924 D153 -3.00900 -0.00004 -0.00277 -0.00551 -0.00828 -3.01727 D154 -0.94681 0.00005 -0.00463 -0.00589 -0.01052 -0.95733 D155 1.10923 0.00000 -0.00498 -0.00623 -0.01121 1.09802 D156 -0.89757 -0.00005 -0.00195 -0.00537 -0.00732 -0.90489 D157 1.16461 0.00004 -0.00382 -0.00575 -0.00957 1.15505 D158 -3.06253 -0.00002 -0.00417 -0.00610 -0.01026 -3.07279 D159 1.16367 -0.00000 -0.00256 -0.00517 -0.00774 1.15593 D160 -3.05734 0.00009 -0.00443 -0.00555 -0.00998 -3.06732 D161 -1.00129 0.00003 -0.00478 -0.00590 -0.01067 -1.01196 D162 1.05368 -0.00050 -0.00110 -0.00358 -0.00465 1.04903 D163 3.12373 -0.00043 -0.00199 -0.00389 -0.00592 3.11782 D164 -1.03935 -0.00025 -0.00111 -0.00330 -0.00441 -1.04376 D165 -1.03188 -0.00012 -0.00006 -0.00305 -0.00308 -1.03496 D166 1.03818 -0.00005 -0.00094 -0.00336 -0.00434 1.03383 D167 -3.12491 0.00013 -0.00007 -0.00277 -0.00283 -3.12775 D168 3.12025 -0.00032 -0.00029 -0.00304 -0.00329 3.11696 D169 -1.09288 -0.00024 -0.00118 -0.00334 -0.00456 -1.09744 D170 1.02722 -0.00006 -0.00030 -0.00275 -0.00305 1.02417 D171 0.67794 0.00004 0.00749 0.00219 0.00968 0.68762 D172 -2.47079 0.00002 0.00860 0.00173 0.01033 -2.46046 D173 -1.40077 -0.00008 0.00864 0.00252 0.01116 -1.38961 D174 1.73369 -0.00011 0.00975 0.00206 0.01181 1.74550 D175 2.81796 0.00004 0.00862 0.00313 0.01175 2.82971 D176 -0.33077 0.00001 0.00973 0.00267 0.01240 -0.31837 D177 2.84140 0.00011 0.00099 -0.00124 -0.00026 2.84115 D178 0.71135 0.00004 -0.00039 -0.00104 -0.00145 0.70990 D179 -1.22597 0.00001 0.00048 -0.00156 -0.00109 -1.22705 D180 -1.40113 -0.00003 0.00049 -0.00171 -0.00122 -1.40235 D181 2.75200 -0.00010 -0.00089 -0.00151 -0.00241 2.74959 D182 0.81469 -0.00013 -0.00002 -0.00203 -0.00205 0.81264 D183 0.76573 0.00002 0.00172 -0.00141 0.00031 0.76604 D184 -1.36433 -0.00006 0.00033 -0.00121 -0.00088 -1.36521 D185 2.98154 -0.00008 0.00120 -0.00174 -0.00052 2.98102 D186 -1.93141 0.00006 -0.01406 -0.00923 -0.02328 -1.95469 D187 0.10656 0.00005 -0.01255 -0.00835 -0.02089 0.08567 D188 2.20678 0.00003 -0.01344 -0.00902 -0.02247 2.18432 D189 2.25071 0.00006 -0.01210 -0.00860 -0.02070 2.23002 D190 -1.99450 0.00005 -0.01059 -0.00771 -0.01831 -2.01281 D191 0.10572 0.00003 -0.01148 -0.00839 -0.01988 0.08584 D192 0.13430 -0.00005 -0.01388 -0.00974 -0.02362 0.11068 D193 2.17227 -0.00006 -0.01236 -0.00885 -0.02123 2.15104 D194 -2.01069 -0.00008 -0.01326 -0.00953 -0.02280 -2.03350 D195 -0.60756 0.00005 0.00925 0.00682 0.01607 -0.59149 D196 -2.66477 0.00011 0.00736 0.00621 0.01357 -2.65120 D197 1.48909 0.00012 0.00817 0.00677 0.01496 1.50405 D198 1.57773 -0.00006 0.00962 0.00626 0.01587 1.59360 D199 -0.47948 -0.00000 0.00772 0.00564 0.01337 -0.46611 D200 -2.60880 0.00001 0.00854 0.00621 0.01476 -2.59404 D201 -2.77647 -0.00003 0.00879 0.00646 0.01524 -2.76124 D202 1.44950 0.00003 0.00689 0.00585 0.01273 1.46223 D203 -0.67982 0.00004 0.00771 0.00641 0.01412 -0.66570 D204 0.03217 -0.00001 -0.00060 -0.00123 -0.00182 0.03034 D205 -3.11800 -0.00001 -0.00018 -0.00072 -0.00090 -3.11890 D206 -3.12309 -0.00003 -0.00025 -0.00074 -0.00099 -3.12408 D207 0.00993 -0.00003 0.00016 -0.00023 -0.00006 0.00987 D208 -0.01105 0.00002 -0.00010 -0.00001 -0.00010 -0.01116 D209 3.13734 0.00002 -0.00043 -0.00041 -0.00084 3.13651 D210 3.12700 0.00003 -0.00022 0.00058 0.00036 3.12736 D211 -0.00779 0.00003 -0.00055 0.00017 -0.00037 -0.00817 Item Value Threshold Converged? Maximum Force 0.001700 0.002500 YES RMS Force 0.000210 0.001667 YES Maximum Displacement 0.691287 0.010000 NO RMS Displacement 0.147791 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H36N7O16P3S)] Deg. of freedom 246 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 13.006405 0.991504 0.419955 2 15 0 -0.508953 -4.308374 -1.506364 3 15 0 -3.254161 -3.497355 -0.939326 4 15 0 -7.300423 0.335064 2.319022 5 8 0 -1.779151 -3.944166 -0.473855 6 8 0 0.730290 -3.799995 -0.656402 7 8 0 -3.493646 -2.253274 0.018745 8 8 0 -6.144226 1.271577 1.722818 9 8 0 -0.664245 -3.223994 -2.672069 10 8 0 -4.265586 -4.597773 -0.350511 11 8 0 -7.543422 0.987022 3.768370 12 8 0 -8.581792 0.823117 1.473120 13 8 0 1.362646 0.220383 0.101310 14 8 0 -5.467996 3.318758 0.168178 15 8 0 -3.210179 0.514806 0.297933 16 8 0 -0.463584 -5.734104 -1.860517 17 8 0 -3.355684 -3.270851 -2.408827 18 8 0 -7.036503 -1.124037 2.304998 19 8 0 3.853679 0.959987 0.039980 20 8 0 8.629500 0.428553 2.327808 21 7 0 4.499074 -0.362219 1.770067 22 7 0 8.926735 0.844599 0.111869 23 7 0 0.394114 5.493148 -2.627140 24 7 0 -2.350962 2.567281 -0.329463 25 7 0 -0.241660 2.945312 -1.049680 26 7 0 -1.840525 6.051713 -2.320838 27 7 0 -3.406929 4.633860 -1.161703 28 6 0 2.284155 -2.057338 0.052019 29 6 0 2.244618 -0.660485 0.764874 30 6 0 11.323419 0.236596 0.322947 31 6 0 0.805030 -2.442630 -0.142039 32 6 0 10.280765 1.360015 0.261870 33 6 0 5.807305 0.267713 1.928860 34 6 0 -4.618510 -1.372578 -0.223102 35 6 0 6.815076 -0.156383 0.852234 36 6 0 2.973540 -1.957646 -1.319333 37 6 0 2.976146 -3.110283 0.936359 38 6 0 -3.416581 1.912112 0.415385 39 6 0 -4.439349 -0.143110 0.645668 40 6 0 -4.841308 2.122560 -0.145371 41 6 0 -5.570238 0.902409 0.453432 42 6 0 3.615820 0.043229 0.829015 43 6 0 8.200766 0.397455 1.178917 44 6 0 -0.823666 5.188724 -2.124664 45 6 0 -2.375846 3.788955 -0.975770 46 6 0 -1.065339 3.992807 -1.417038 47 6 0 -1.034714 2.127908 -0.400984 48 6 0 -3.045183 5.731472 -1.838237 49 1 0 13.681289 -0.163824 0.596365 50 1 0 -1.615852 -3.125740 -2.932848 51 1 0 -4.371306 -5.347202 -0.962534 52 1 0 -7.095631 0.464053 4.453998 53 1 0 -9.290839 0.159221 1.508616 54 1 0 1.929421 0.894821 -0.330188 55 1 0 -4.965288 4.012432 -0.324745 56 1 0 4.235434 -1.106246 2.399814 57 1 0 8.534886 0.763467 -0.815484 58 1 0 0.539063 6.410411 -3.021723 59 1 0 1.189626 4.919533 -2.390762 60 1 0 1.869692 -0.815559 1.788324 61 1 0 11.137817 -0.370918 1.211447 62 1 0 11.254753 -0.394867 -0.568101 63 1 0 0.261974 -2.425327 0.809482 64 1 0 0.325626 -1.757481 -0.840541 65 1 0 10.485478 2.031717 -0.577951 66 1 0 10.317641 1.943867 1.185497 67 1 0 6.200556 0.007260 2.913028 68 1 0 5.669826 1.353132 1.898430 69 1 0 -4.641059 -1.106077 -1.284644 70 1 0 -5.543470 -1.881280 0.065080 71 1 0 6.889939 -1.252242 0.838379 72 1 0 6.461301 0.163733 -0.132595 73 1 0 2.539294 -3.140755 1.944277 74 1 0 2.538750 -1.147855 -1.913849 75 1 0 2.851591 -2.892756 -1.873768 76 1 0 4.046467 -1.763963 -1.213317 77 1 0 2.856555 -4.104849 0.499189 78 1 0 4.049619 -2.915933 1.026961 79 1 0 -3.379805 2.232084 1.467765 80 1 0 -4.407447 -0.450734 1.696486 81 1 0 -4.769700 1.945881 -1.232758 82 1 0 -6.367863 0.560280 -0.212525 83 1 0 -0.727987 1.187664 0.034434 84 1 0 -3.834951 6.457049 -2.019152 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0634995 0.0202562 0.0170598 808 basis functions, 1584 primitive gaussians, 808 cartesian basis functions 200 alpha electrons 200 beta electrons nuclear repulsion energy 7431.5880093663 Hartrees. NAtoms= 84 NActive= 84 NUniq= 84 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) (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) (A) (A) (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= 9.98D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -3831.28795397 A.U. after 12 cycles Convg = 0.7038D-08 -V/T = 2.0071 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002089867 RMS 0.000268733 Step number 48 out of a maximum of 457 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.21D+00 RLast= 2.01D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00054 0.00214 0.00235 0.00244 0.00256 Eigenvalues --- 0.00262 0.00305 0.00346 0.00448 0.00501 Eigenvalues --- 0.00566 0.00714 0.00798 0.01031 0.01237 Eigenvalues --- 0.01444 0.01662 0.01793 0.01901 0.01966 Eigenvalues --- 0.02105 0.02153 0.02202 0.02224 0.02314 Eigenvalues --- 0.02341 0.02371 0.02439 0.02465 0.02509 Eigenvalues --- 0.02616 0.02694 0.02838 0.02896 0.02971 Eigenvalues --- 0.03107 0.03139 0.03291 0.03482 0.03581 Eigenvalues --- 0.04100 0.04167 0.04376 0.04448 0.04483 Eigenvalues --- 0.04537 0.04569 0.04882 0.05059 0.05067 Eigenvalues --- 0.05138 0.05184 0.05313 0.05369 0.05384 Eigenvalues --- 0.05392 0.05454 0.05457 0.05488 0.05497 Eigenvalues --- 0.05519 0.05552 0.05592 0.05605 0.05643 Eigenvalues --- 0.05673 0.05765 0.05781 0.05812 0.05860 Eigenvalues --- 0.06015 0.06220 0.06490 0.06707 0.06986 Eigenvalues --- 0.07315 0.07761 0.07794 0.08969 0.09234 Eigenvalues --- 0.09408 0.09770 0.09887 0.10630 0.10884 Eigenvalues --- 0.11173 0.11672 0.11937 0.12865 0.12957 Eigenvalues --- 0.13297 0.13582 0.13708 0.13757 0.14070 Eigenvalues --- 0.14171 0.14256 0.14300 0.14483 0.15352 Eigenvalues --- 0.15587 0.15775 0.15871 0.15955 0.15978 Eigenvalues --- 0.15989 0.15998 0.16000 0.16006 0.16012 Eigenvalues --- 0.16016 0.16031 0.16038 0.16062 0.16092 Eigenvalues --- 0.16152 0.16180 0.16257 0.16459 0.16654 Eigenvalues --- 0.16946 0.17134 0.17839 0.17906 0.18422 Eigenvalues --- 0.19094 0.19377 0.20519 0.20745 0.21089 Eigenvalues --- 0.21636 0.21663 0.21774 0.21856 0.21874 Eigenvalues --- 0.22040 0.22091 0.22263 0.22398 0.22476 Eigenvalues --- 0.22937 0.23170 0.23401 0.23964 0.24132 Eigenvalues --- 0.24516 0.24813 0.24891 0.24999 0.25007 Eigenvalues --- 0.25278 0.25305 0.25540 0.25670 0.26008 Eigenvalues --- 0.26034 0.26319 0.26489 0.26593 0.26868 Eigenvalues --- 0.27642 0.27658 0.27853 0.28035 0.29153 Eigenvalues --- 0.31400 0.33208 0.33867 0.33957 0.33965 Eigenvalues --- 0.34125 0.34142 0.34216 0.34230 0.34294 Eigenvalues --- 0.34298 0.34318 0.34370 0.34438 0.34473 Eigenvalues --- 0.34492 0.34545 0.34575 0.34630 0.34652 Eigenvalues --- 0.34679 0.34734 0.35075 0.35359 0.36080 Eigenvalues --- 0.36887 0.38011 0.38737 0.39187 0.39366 Eigenvalues --- 0.40469 0.41089 0.42157 0.43095 0.43487 Eigenvalues --- 0.44208 0.44402 0.46098 0.47698 0.48475 Eigenvalues --- 0.49528 0.50217 0.50741 0.51543 0.51592 Eigenvalues --- 0.51723 0.52931 0.53260 0.53815 0.55308 Eigenvalues --- 0.55801 0.56856 0.59581 0.60130 0.61098 Eigenvalues --- 0.61270 0.61958 0.64060 0.64688 0.65821 Eigenvalues --- 0.70026 0.70720 0.76223 0.76693 0.77071 Eigenvalues --- 0.77400 0.79136 0.88838 0.92730 0.93651 Eigenvalues --- 0.94320 0.96340 0.97421 0.98863 0.99089 Eigenvalues --- 0.99782 1.00540 1.00967 1.01915 1.13916 Eigenvalues --- 2.298871000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.21406 -0.18183 1.09088 -1.49659 0.07224 DIIS coeff's: 0.03889 0.26596 -0.08997 0.18514 -0.06386 DIIS coeff's: -0.04763 -0.01513 -0.01142 0.03926 Cosine: 0.703 > 0.500 Length: 1.176 GDIIS step was calculated using 14 of the last 47 vectors. Iteration 1 RMS(Cart)= 0.15603922 RMS(Int)= 0.00137806 Iteration 2 RMS(Cart)= 0.00612689 RMS(Int)= 0.00002723 Iteration 3 RMS(Cart)= 0.00000499 RMS(Int)= 0.00002721 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002721 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.49049 -0.00003 -0.00009 -0.00009 -0.00018 3.49031 R2 2.55034 -0.00001 0.00002 -0.00001 0.00002 2.55036 R3 3.16896 0.00056 -0.00127 -0.00074 -0.00202 3.16694 R4 2.99783 0.00126 -0.00052 0.00016 -0.00036 2.99746 R5 3.02289 -0.00057 0.00087 0.00079 0.00166 3.02455 R6 2.77744 -0.00002 0.00008 0.00022 0.00030 2.77774 R7 3.04238 -0.00209 0.00083 0.00051 0.00134 3.04372 R8 3.00163 0.00028 -0.00111 -0.00071 -0.00182 2.99980 R9 3.03570 -0.00079 -0.00040 -0.00046 -0.00086 3.03484 R10 2.81629 0.00039 0.00007 0.00028 0.00035 2.81664 R11 3.02905 0.00054 0.00005 0.00051 0.00056 3.02961 R12 3.03812 0.00040 -0.00021 0.00014 -0.00007 3.03804 R13 3.04454 -0.00015 0.00010 0.00022 0.00032 3.04486 R14 2.80217 -0.00006 0.00005 0.00001 0.00006 2.80223 R15 2.74667 0.00020 -0.00005 0.00016 0.00011 2.74678 R16 2.73810 0.00008 -0.00018 0.00043 0.00025 2.73835 R17 2.72349 -0.00004 -0.00004 -0.00013 -0.00017 2.72333 R18 1.87380 0.00003 0.00038 0.00072 0.00110 1.87490 R19 1.83935 -0.00012 0.00023 0.00013 0.00036 1.83971 R20 1.83615 0.00000 -0.00001 0.00006 0.00006 1.83621 R21 1.83679 -0.00005 0.00001 0.00003 0.00004 1.83683 R22 2.66855 -0.00004 -0.00019 -0.00050 -0.00068 2.66786 R23 1.85375 -0.00007 0.00028 -0.00000 0.00028 1.85403 R24 2.61980 0.00052 -0.00025 -0.00002 -0.00027 2.61954 R25 1.86775 -0.00026 0.00058 -0.00018 0.00040 1.86814 R26 2.67839 -0.00054 0.00010 -0.00011 0.00002 2.67841 R27 2.71532 -0.00039 -0.00017 -0.00058 -0.00078 2.71454 R28 2.32950 -0.00001 0.00025 0.00002 0.00026 2.32977 R29 2.31808 0.00052 -0.00022 0.00004 -0.00018 2.31790 R30 2.76023 0.00024 -0.00015 -0.00010 -0.00026 2.75997 R31 2.55645 0.00039 -0.00074 -0.00028 -0.00102 2.55543 R32 1.90821 0.00001 -0.00007 0.00001 -0.00006 1.90816 R33 2.75249 0.00005 0.00003 0.00005 0.00008 2.75257 R34 2.58109 -0.00032 0.00018 -0.00005 0.00013 2.58122 R35 1.90863 -0.00008 -0.00012 -0.00000 -0.00012 1.90851 R36 2.55508 -0.00005 -0.00013 -0.00022 -0.00034 2.55473 R37 1.90673 -0.00008 -0.00002 -0.00004 -0.00006 1.90667 R38 1.90642 -0.00006 -0.00005 -0.00002 -0.00006 1.90636 R39 2.75122 -0.00007 -0.00031 -0.00046 -0.00077 2.75044 R40 2.61221 -0.00028 0.00020 -0.00000 0.00019 2.61241 R41 2.62575 -0.00026 0.00046 -0.00030 0.00016 2.62591 R42 2.61209 0.00017 0.00004 0.00014 0.00018 2.61227 R43 2.47683 0.00008 -0.00021 -0.00013 -0.00035 2.47649 R44 2.54744 0.00011 -0.00001 0.00018 0.00017 2.54761 R45 2.52592 0.00016 -0.00009 0.00006 -0.00003 2.52589 R46 2.54347 -0.00022 0.00012 -0.00005 0.00007 2.54353 R47 2.53062 0.00007 -0.00005 0.00007 0.00002 2.53063 R48 2.96448 -0.00010 0.00043 0.00038 0.00081 2.96529 R49 2.91160 -0.00004 0.00031 0.00022 0.00053 2.91213 R50 2.90662 0.00004 0.00005 0.00012 0.00017 2.90679 R51 2.90895 0.00007 0.00003 -0.00019 -0.00016 2.90879 R52 2.91503 0.00013 0.00020 0.00026 0.00046 2.91549 R53 2.08048 0.00010 -0.00013 0.00024 0.00011 2.08059 R54 2.89870 -0.00002 0.00011 0.00006 0.00017 2.89887 R55 2.06400 0.00002 -0.00006 -0.00006 -0.00012 2.06388 R56 2.06787 -0.00002 -0.00003 0.00005 0.00002 2.06789 R57 2.07061 -0.00010 0.00009 -0.00008 0.00000 2.07062 R58 2.05899 0.00004 -0.00013 -0.00019 -0.00031 2.05868 R59 2.06870 0.00005 -0.00011 -0.00002 -0.00013 2.06858 R60 2.06606 -0.00006 0.00009 -0.00002 0.00007 2.06613 R61 2.89972 0.00050 -0.00027 -0.00055 -0.00082 2.89890 R62 2.06237 -0.00005 -0.00032 0.00023 -0.00009 2.06228 R63 2.06833 -0.00020 0.00042 -0.00012 0.00031 2.06864 R64 2.86495 -0.00009 -0.00010 -0.00034 -0.00044 2.86450 R65 2.06871 -0.00006 0.00006 -0.00008 -0.00002 2.06869 R66 2.06783 -0.00003 0.00006 -0.00011 -0.00006 2.06777 R67 2.88677 0.00001 -0.00003 -0.00025 -0.00029 2.88648 R68 2.07586 -0.00011 0.00045 0.00013 0.00058 2.07644 R69 2.06795 0.00017 -0.00029 0.00010 -0.00018 2.06777 R70 2.06859 -0.00008 -0.00002 -0.00009 -0.00011 2.06847 R71 2.06724 0.00001 -0.00001 0.00002 0.00001 2.06725 R72 2.07003 -0.00000 -0.00010 0.00004 -0.00005 2.06997 R73 2.07669 -0.00006 0.00022 -0.00006 0.00017 2.07686 R74 2.06541 -0.00007 0.00002 0.00001 0.00003 2.06544 R75 2.06865 0.00010 0.00002 -0.00000 0.00002 2.06866 R76 2.92058 -0.00030 0.00020 0.00007 0.00032 2.92090 R77 2.07976 -0.00001 0.00011 0.00013 0.00023 2.07999 R78 2.93302 0.00041 0.00039 0.00053 0.00086 2.93388 R79 2.06998 0.00001 0.00020 0.00017 0.00036 2.07034 R80 2.91451 0.00012 0.00134 0.00156 0.00290 2.91742 R81 2.08620 -0.00013 -0.00003 -0.00009 -0.00013 2.08608 R82 2.06729 0.00002 0.00003 0.00007 0.00010 2.06739 R83 2.66536 -0.00008 -0.00004 -0.00007 -0.00011 2.66525 R84 2.64136 -0.00008 -0.00005 0.00005 -0.00000 2.64136 R85 2.04207 0.00002 0.00011 -0.00047 -0.00035 2.04171 R86 2.05531 -0.00007 0.00003 0.00005 0.00008 2.05539 A1 1.68367 -0.00005 -0.00006 0.00041 0.00035 1.68402 A2 1.76421 0.00059 -0.00077 -0.00036 -0.00113 1.76308 A3 1.80074 0.00010 -0.00046 0.00030 -0.00016 1.80058 A4 1.96321 -0.00048 0.00134 0.00104 0.00237 1.96559 A5 1.82248 -0.00060 0.00012 0.00044 0.00056 1.82305 A6 1.99968 0.00029 0.00061 -0.00043 0.00019 1.99986 A7 2.07714 0.00015 -0.00096 -0.00088 -0.00185 2.07529 A8 1.75292 -0.00085 -0.00062 -0.00000 -0.00063 1.75229 A9 1.85538 0.00073 0.00126 0.00070 0.00196 1.85734 A10 1.97107 -0.00009 -0.00112 -0.00102 -0.00215 1.96893 A11 1.79313 -0.00015 0.00128 0.00085 0.00213 1.79526 A12 2.05492 0.00053 -0.00122 -0.00051 -0.00175 2.05318 A13 2.00715 -0.00020 0.00064 0.00018 0.00082 2.00797 A14 1.77972 0.00001 0.00020 0.00003 0.00023 1.77995 A15 1.77359 -0.00006 0.00057 0.00039 0.00096 1.77455 A16 2.02974 0.00005 -0.00079 -0.00028 -0.00107 2.02867 A17 1.80315 0.00001 -0.00064 -0.00067 -0.00131 1.80185 A18 2.02023 -0.00001 0.00061 0.00071 0.00132 2.02155 A19 2.02047 -0.00001 0.00006 -0.00022 -0.00016 2.02031 A20 2.18490 -0.00030 -0.00436 -0.00152 -0.00588 2.17902 A21 2.12828 -0.00101 0.00050 0.00126 0.00176 2.13004 A22 2.08568 0.00146 -0.00120 -0.00032 -0.00152 2.08417 A23 2.05468 0.00010 -0.00073 -0.00049 -0.00122 2.05346 A24 1.93049 0.00035 -0.00202 -0.00179 -0.00381 1.92668 A25 1.94479 0.00018 -0.00022 0.00014 -0.00008 1.94472 A26 1.92646 0.00007 0.00016 0.00059 0.00075 1.92721 A27 1.93275 0.00006 -0.00048 -0.00021 -0.00069 1.93205 A28 1.84908 -0.00011 0.00194 0.00217 0.00410 1.85318 A29 1.83678 0.00023 -0.00019 0.00046 0.00027 1.83705 A30 1.88260 0.00022 -0.00171 -0.00136 -0.00326 1.87934 A31 2.13074 0.00040 -0.00100 -0.00019 -0.00140 2.12934 A32 2.07580 -0.00019 0.00103 0.00030 0.00113 2.07692 A33 2.07623 -0.00021 0.00064 0.00024 0.00068 2.07691 A34 2.12880 0.00014 -0.00077 -0.00018 -0.00098 2.12782 A35 2.07560 -0.00009 0.00067 -0.00001 0.00063 2.07624 A36 2.07692 -0.00006 -0.00011 -0.00007 -0.00020 2.07672 A37 2.07077 0.00002 0.00040 0.00055 0.00089 2.07166 A38 2.08877 -0.00006 0.00086 0.00063 0.00144 2.09021 A39 2.08891 0.00003 0.00055 0.00061 0.00110 2.09002 A40 2.24432 -0.00013 -0.00043 0.00007 -0.00036 2.24396 A41 2.18633 -0.00007 0.00043 0.00014 0.00056 2.18690 A42 1.84673 0.00021 -0.00007 0.00013 0.00006 1.84680 A43 1.81686 -0.00009 0.00017 -0.00000 0.00016 1.81702 A44 2.06452 0.00003 0.00000 0.00012 0.00013 2.06465 A45 1.95775 -0.00017 -0.00002 -0.00023 -0.00024 1.95751 A46 1.82938 -0.00029 0.00093 0.00043 0.00137 1.83074 A47 1.93770 0.00022 -0.00077 -0.00022 -0.00099 1.93671 A48 1.93836 -0.00003 -0.00027 0.00027 0.00000 1.93836 A49 1.91154 -0.00001 -0.00062 -0.00033 -0.00095 1.91059 A50 1.91013 0.00032 -0.00023 -0.00018 -0.00041 1.90972 A51 1.93377 -0.00021 0.00093 0.00003 0.00096 1.93473 A52 1.93655 -0.00015 -0.00046 0.00002 -0.00044 1.93611 A53 1.86518 0.00007 0.00092 0.00047 0.00139 1.86657 A54 1.88809 0.00006 0.00062 0.00050 0.00112 1.88921 A55 1.98527 0.00024 -0.00176 -0.00039 -0.00215 1.98311 A56 1.88135 -0.00006 0.00068 -0.00002 0.00066 1.88202 A57 1.90532 -0.00017 0.00010 -0.00054 -0.00045 1.90487 A58 1.89875 0.00000 0.00015 -0.00014 0.00000 1.89875 A59 1.91711 -0.00005 0.00027 -0.00008 0.00019 1.91730 A60 1.91324 0.00003 0.00001 -0.00002 -0.00001 1.91323 A61 1.90101 0.00010 -0.00063 -0.00034 -0.00098 1.90004 A62 1.92576 -0.00009 0.00000 0.00046 0.00046 1.92622 A63 1.90791 0.00000 0.00020 0.00012 0.00033 1.90824 A64 1.90442 0.00087 -0.00007 0.00073 0.00066 1.90508 A65 1.87190 -0.00015 -0.00144 -0.00150 -0.00293 1.86897 A66 1.91532 -0.00040 0.00130 0.00128 0.00258 1.91790 A67 1.94171 -0.00007 0.00061 0.00031 0.00092 1.94263 A68 1.92398 -0.00035 -0.00020 -0.00069 -0.00089 1.92309 A69 1.90574 0.00010 -0.00021 -0.00012 -0.00032 1.90542 A70 1.95716 0.00009 -0.00029 0.00027 -0.00002 1.95714 A71 1.88805 -0.00007 -0.00006 0.00006 -0.00000 1.88805 A72 1.88318 0.00001 0.00028 -0.00032 -0.00005 1.88313 A73 1.93138 -0.00005 0.00046 0.00019 0.00065 1.93203 A74 1.91192 0.00001 -0.00028 -0.00019 -0.00047 1.91144 A75 1.89033 0.00002 -0.00010 -0.00002 -0.00012 1.89020 A76 1.97442 -0.00029 0.00082 -0.00026 0.00056 1.97499 A77 1.89425 0.00002 0.00039 -0.00010 0.00029 1.89454 A78 1.88826 0.00015 -0.00091 -0.00031 -0.00122 1.88705 A79 1.90721 0.00013 -0.00024 0.00052 0.00028 1.90750 A80 1.91460 -0.00001 0.00021 0.00039 0.00060 1.91520 A81 1.88283 0.00001 -0.00033 -0.00026 -0.00059 1.88224 A82 1.88129 -0.00110 -0.00005 0.00027 0.00022 1.88150 A83 1.90267 0.00011 -0.00035 -0.00005 -0.00040 1.90227 A84 1.90679 0.00059 0.00051 0.00028 0.00079 1.90758 A85 1.93980 0.00024 -0.00094 -0.00144 -0.00238 1.93742 A86 1.90285 0.00020 0.00056 0.00055 0.00110 1.90395 A87 1.92959 -0.00005 0.00029 0.00041 0.00070 1.93029 A88 1.92356 0.00062 -0.00059 0.00044 -0.00016 1.92340 A89 1.90638 -0.00009 0.00041 -0.00058 -0.00017 1.90622 A90 1.91587 -0.00022 0.00018 0.00079 0.00097 1.91683 A91 1.87817 -0.00012 -0.00109 -0.00068 -0.00177 1.87640 A92 1.96022 -0.00032 0.00203 0.00030 0.00234 1.96255 A93 1.87812 0.00011 -0.00100 -0.00035 -0.00135 1.87677 A94 1.93280 0.00009 -0.00105 -0.00008 -0.00114 1.93167 A95 1.92464 -0.00002 0.00053 0.00023 0.00075 1.92539 A96 1.94354 -0.00006 0.00057 -0.00013 0.00044 1.94398 A97 1.88896 -0.00000 0.00004 -0.00003 0.00001 1.88897 A98 1.88684 -0.00000 0.00009 0.00019 0.00029 1.88712 A99 1.88534 -0.00001 -0.00018 -0.00017 -0.00035 1.88499 A100 1.94676 0.00006 -0.00021 -0.00001 -0.00023 1.94654 A101 1.92140 0.00009 -0.00001 0.00023 0.00022 1.92161 A102 1.94651 -0.00020 0.00009 -0.00041 -0.00032 1.94619 A103 1.87353 -0.00002 -0.00019 0.00001 -0.00018 1.87334 A104 1.89529 0.00006 0.00007 0.00020 0.00027 1.89556 A105 1.87755 0.00001 0.00027 -0.00000 0.00026 1.87781 A106 1.86990 -0.00016 -0.00015 -0.00050 -0.00063 1.86927 A107 1.81154 0.00008 -0.00015 0.00004 -0.00015 1.81139 A108 1.94014 0.00010 -0.00018 0.00032 0.00014 1.94028 A109 2.01289 -0.00003 0.00014 -0.00024 -0.00007 2.01283 A110 1.91126 0.00011 0.00026 0.00060 0.00085 1.91211 A111 1.91576 -0.00010 0.00004 -0.00024 -0.00021 1.91555 A112 1.91106 -0.00005 -0.00156 -0.00096 -0.00246 1.90860 A113 1.85968 -0.00011 0.00016 -0.00011 -0.00010 1.85958 A114 1.91329 -0.00011 0.00020 -0.00027 -0.00002 1.91327 A115 1.97056 0.00035 0.00011 0.00026 0.00044 1.97100 A116 1.90226 -0.00017 0.00148 0.00131 0.00276 1.90502 A117 1.90627 0.00009 -0.00044 -0.00030 -0.00072 1.90555 A118 2.03997 -0.00012 -0.00103 -0.00066 -0.00166 2.03831 A119 1.96185 0.00008 0.00109 -0.00026 0.00087 1.96272 A120 1.97163 -0.00004 0.00019 0.00001 0.00017 1.97180 A121 1.75900 -0.00000 0.00056 0.00062 0.00109 1.76009 A122 1.85021 0.00003 -0.00025 -0.00001 -0.00025 1.84996 A123 1.86133 0.00007 -0.00056 0.00046 -0.00008 1.86125 A124 1.93226 0.00003 0.00113 0.00045 0.00163 1.93389 A125 1.90451 0.00005 0.00073 0.00091 0.00168 1.90618 A126 1.90277 0.00001 -0.00062 -0.00008 -0.00074 1.90203 A127 1.80970 -0.00021 0.00035 0.00043 0.00059 1.81030 A128 1.97793 0.00006 -0.00106 -0.00072 -0.00173 1.97620 A129 1.93442 0.00005 -0.00039 -0.00092 -0.00124 1.93318 A130 2.14380 -0.00004 0.00027 -0.00010 0.00016 2.14397 A131 2.07621 0.00009 0.00003 0.00027 0.00030 2.07651 A132 2.06300 -0.00005 -0.00030 -0.00019 -0.00050 2.06250 A133 2.13841 -0.00016 -0.00008 0.00036 0.00028 2.13870 A134 2.12530 0.00045 -0.00168 -0.00034 -0.00202 2.12328 A135 2.01945 -0.00029 0.00177 -0.00002 0.00174 2.02119 A136 2.07279 0.00011 -0.00008 0.00008 0.00000 2.07279 A137 2.13138 -0.00001 0.00008 0.00007 0.00015 2.13153 A138 2.07895 -0.00010 -0.00000 -0.00014 -0.00015 2.07881 A139 2.25643 -0.00023 0.00006 -0.00020 -0.00014 2.25629 A140 1.83343 -0.00004 -0.00002 -0.00009 -0.00010 1.83333 A141 2.19332 0.00027 -0.00004 0.00029 0.00024 2.19356 A142 2.31011 0.00003 -0.00004 0.00012 0.00008 2.31019 A143 1.94365 -0.00002 0.00002 -0.00006 -0.00005 1.94360 A144 2.02940 -0.00002 0.00002 -0.00005 -0.00003 2.02937 A145 1.98389 -0.00006 -0.00014 0.00006 -0.00007 1.98382 A146 2.12149 -0.00003 0.00074 -0.00048 0.00026 2.12175 A147 2.17769 0.00009 -0.00063 0.00044 -0.00019 2.17749 A148 2.24238 -0.00001 0.00004 0.00001 0.00005 2.24243 A149 2.02033 -0.00001 0.00004 -0.00006 -0.00001 2.02031 A150 2.02048 0.00002 -0.00008 0.00005 -0.00003 2.02044 D1 3.03971 0.00006 -0.00169 -0.00474 -0.00643 3.03329 D2 0.96038 -0.00004 -0.00117 -0.00418 -0.00535 0.95503 D3 -1.13628 -0.00003 -0.00159 -0.00427 -0.00587 -1.14215 D4 2.56164 -0.00120 0.01509 0.01921 0.03430 2.59594 D5 0.67935 -0.00078 0.01532 0.01877 0.03409 0.71345 D6 -1.58069 -0.00072 0.01601 0.01900 0.03500 -1.54568 D7 -0.95140 0.00041 -0.00557 -0.00331 -0.00888 -0.96029 D8 0.91380 0.00054 -0.00629 -0.00298 -0.00927 0.90454 D9 -3.06678 0.00045 -0.00701 -0.00411 -0.01111 -3.07789 D10 -0.75016 -0.00025 0.00689 0.00027 0.00716 -0.74300 D11 -2.58814 -0.00074 0.00783 0.00042 0.00825 -2.57989 D12 1.43806 -0.00070 0.00762 0.00130 0.00892 1.44698 D13 -2.32666 -0.00065 -0.01591 -0.02049 -0.03640 -2.36306 D14 2.09413 -0.00039 -0.01742 -0.02160 -0.03903 2.05510 D15 -0.12257 -0.00062 -0.01843 -0.02166 -0.04008 -0.16265 D16 2.94235 -0.00110 -0.01299 -0.01484 -0.02782 2.91453 D17 -1.42916 -0.00062 -0.01149 -0.01385 -0.02534 -1.45450 D18 0.79574 -0.00064 -0.01041 -0.01326 -0.02368 0.77206 D19 -1.53167 -0.00026 0.00158 0.00315 0.00473 -1.52693 D20 2.91811 0.00049 0.00139 0.00263 0.00402 2.92213 D21 0.66326 0.00005 0.00155 0.00250 0.00405 0.66730 D22 3.04142 0.00008 -0.00096 0.00053 -0.00043 3.04099 D23 -1.38310 0.00008 -0.00142 -0.00006 -0.00148 -1.38458 D24 0.82695 0.00005 -0.00139 -0.00022 -0.00162 0.82533 D25 -1.75979 0.00001 0.00557 0.00714 0.01271 -1.74708 D26 2.68778 0.00007 0.00509 0.00690 0.01199 2.69976 D27 0.46084 0.00007 0.00510 0.00725 0.01235 0.47319 D28 2.81463 0.00006 -0.00513 -0.00517 -0.01030 2.80433 D29 -1.62825 0.00005 -0.00493 -0.00520 -0.01013 -1.63839 D30 0.59853 0.00005 -0.00460 -0.00497 -0.00957 0.58896 D31 -2.69830 0.00053 0.03420 0.04366 0.07786 -2.62044 D32 1.47969 0.00021 0.03435 0.04376 0.07810 1.55780 D33 -0.58848 0.00040 0.03471 0.04406 0.07877 -0.50971 D34 -2.94362 0.00004 0.01051 0.01494 0.02544 -2.91817 D35 -0.83619 -0.00026 0.00914 0.01333 0.02247 -0.81372 D36 1.27417 0.00010 0.00959 0.01397 0.02356 1.29773 D37 -1.47573 -0.00035 0.00277 -0.00189 0.00081 -1.47492 D38 2.82642 -0.00014 0.00134 -0.00316 -0.00174 2.82468 D39 0.71149 -0.00024 0.00175 -0.00254 -0.00080 0.71069 D40 -1.91086 -0.00019 -0.00154 -0.00591 -0.00745 -1.91831 D41 0.26247 0.00006 -0.00339 -0.00607 -0.00947 0.25300 D42 2.31202 -0.00007 -0.00248 -0.00621 -0.00869 2.30333 D43 1.20078 -0.00015 0.00310 0.00039 0.00353 1.20431 D44 -3.06058 -0.00018 0.00395 0.00055 0.00446 -3.05612 D45 -0.95315 -0.00007 0.00416 0.00096 0.00512 -0.94803 D46 -2.82956 -0.00000 -0.00617 -0.00511 -0.01125 -2.84080 D47 -0.69223 -0.00007 -0.00616 -0.00562 -0.01171 -0.70394 D48 1.36607 -0.00010 -0.00628 -0.00571 -0.01198 1.35409 D49 2.51618 0.00027 0.01031 0.01064 0.02095 2.53713 D50 0.37977 -0.00005 0.01098 0.01095 0.02190 0.40167 D51 -1.68098 -0.00004 0.01130 0.01150 0.02282 -1.65817 D52 -1.33102 -0.00003 0.00740 0.00347 0.01087 -1.32015 D53 2.83247 -0.00003 0.00689 0.00305 0.00994 2.84240 D54 0.79382 -0.00013 0.00757 0.00357 0.01114 0.80496 D55 1.84170 0.00005 -0.00714 -0.00976 -0.01690 1.82480 D56 -0.27800 0.00006 -0.00764 -0.01018 -0.01783 -0.29583 D57 -2.31665 -0.00004 -0.00696 -0.00966 -0.01663 -2.33327 D58 0.00795 0.00004 -0.00784 -0.00705 -0.01488 -0.00693 D59 -3.11357 0.00003 -0.00718 -0.00549 -0.01267 -3.12624 D60 3.11841 -0.00005 0.00671 0.00618 0.01289 3.13130 D61 -0.00311 -0.00006 0.00737 0.00774 0.01510 0.01199 D62 1.43149 0.00005 -0.00393 -0.00567 -0.00960 1.42189 D63 -2.71701 -0.00001 -0.00358 -0.00521 -0.00879 -2.72580 D64 -0.67555 -0.00002 -0.00358 -0.00538 -0.00896 -0.68452 D65 -1.64387 0.00003 0.00046 -0.00091 -0.00046 -1.64433 D66 0.49081 -0.00003 0.00080 -0.00046 0.00035 0.49116 D67 2.53227 -0.00004 0.00080 -0.00062 0.00018 2.53244 D68 0.02835 -0.00000 0.00259 0.00143 0.00402 0.03237 D69 -3.10671 0.00002 0.00244 0.00172 0.00416 -3.10255 D70 3.10366 0.00001 -0.00177 -0.00332 -0.00509 3.09857 D71 -0.03139 0.00004 -0.00192 -0.00303 -0.00495 -0.03634 D72 0.14553 0.00003 -0.00335 -0.00414 -0.00750 0.13803 D73 -3.00885 0.00000 -0.00323 -0.00332 -0.00656 -3.01540 D74 3.00628 -0.00002 0.00355 0.00304 0.00660 3.01288 D75 -0.14809 -0.00004 0.00367 0.00386 0.00754 -0.14055 D76 2.63021 -0.00010 0.00125 0.00028 0.00152 2.63172 D77 0.62376 -0.00008 0.00146 0.00070 0.00216 0.62592 D78 -1.54698 -0.00001 0.00109 0.00071 0.00180 -1.54518 D79 -0.64366 0.00004 0.00037 0.00421 0.00457 -0.63909 D80 -2.65010 0.00006 0.00058 0.00462 0.00521 -2.64489 D81 1.46234 0.00013 0.00021 0.00464 0.00485 1.46719 D82 -0.09115 0.00004 0.00063 0.00099 0.00162 -0.08953 D83 3.04721 0.00008 0.00045 0.00199 0.00245 3.04965 D84 -3.12059 -0.00007 0.00134 -0.00235 -0.00101 -3.12160 D85 0.01777 -0.00003 0.00116 -0.00134 -0.00018 0.01759 D86 -3.05440 -0.00007 -0.00121 -0.00063 -0.00184 -3.05624 D87 0.10279 -0.00006 0.00067 -0.00236 -0.00168 0.10110 D88 -0.02016 0.00003 -0.00196 0.00255 0.00060 -0.01956 D89 3.13703 0.00003 -0.00007 0.00083 0.00076 3.13779 D90 3.13352 0.00000 -0.00092 0.00236 0.00144 3.13496 D91 -0.00071 -0.00001 -0.00101 0.00161 0.00060 -0.00011 D92 0.01289 -0.00001 0.00182 -0.00255 -0.00073 0.01216 D93 3.13830 -0.00002 -0.00012 -0.00077 -0.00089 3.13741 D94 3.12352 -0.00004 0.00030 0.00113 0.00143 3.12494 D95 -0.00568 -0.00002 0.00018 0.00033 0.00051 -0.00517 D96 -0.00140 0.00010 -0.00023 -0.00009 -0.00031 -0.00171 D97 3.14080 -0.00008 -0.00023 0.00079 0.00056 3.14136 D98 3.13949 0.00005 0.00013 0.00121 0.00134 3.14082 D99 0.00173 0.00001 0.00034 0.00001 0.00036 0.00209 D100 0.00344 -0.00009 -0.00003 -0.00009 -0.00012 0.00332 D101 -3.13876 0.00009 -0.00003 -0.00097 -0.00099 -3.13975 D102 -0.85236 0.00010 0.00398 0.00231 0.00629 -0.84607 D103 -2.95595 -0.00005 0.00436 0.00197 0.00632 -2.94963 D104 1.21203 0.00005 0.00488 0.00292 0.00780 1.21983 D105 1.20997 0.00003 0.00339 0.00206 0.00546 1.21543 D106 -0.89362 -0.00011 0.00377 0.00172 0.00549 -0.88813 D107 -3.00883 -0.00002 0.00430 0.00267 0.00697 -3.00186 D108 -2.91336 -0.00011 0.00384 0.00214 0.00599 -2.90737 D109 1.26624 -0.00025 0.00422 0.00180 0.00602 1.27226 D110 -0.84897 -0.00015 0.00475 0.00275 0.00750 -0.84147 D111 -3.02579 -0.00019 0.00542 0.00052 0.00594 -3.01986 D112 -0.96392 0.00012 0.00398 -0.00068 0.00329 -0.96063 D113 1.15288 -0.00004 0.00399 -0.00109 0.00289 1.15577 D114 1.17739 -0.00028 0.00612 0.00070 0.00682 1.18421 D115 -3.04393 0.00003 0.00467 -0.00050 0.00417 -3.03975 D116 -0.92713 -0.00013 0.00468 -0.00091 0.00377 -0.92335 D117 -0.94572 -0.00022 0.00550 0.00098 0.00648 -0.93923 D118 1.11615 0.00009 0.00406 -0.00022 0.00384 1.12000 D119 -3.05023 -0.00006 0.00407 -0.00063 0.00344 -3.04679 D120 -0.89069 0.00008 0.00423 -0.00154 0.00269 -0.88800 D121 -2.98102 0.00004 0.00451 -0.00159 0.00292 -2.97811 D122 1.20941 0.00010 0.00402 -0.00144 0.00257 1.21198 D123 1.12119 -0.00016 0.00455 -0.00134 0.00322 1.12441 D124 -0.96915 -0.00020 0.00484 -0.00139 0.00345 -0.96570 D125 -3.06190 -0.00014 0.00434 -0.00124 0.00310 -3.05879 D126 -3.05317 0.00011 0.00446 -0.00176 0.00270 -3.05047 D127 1.13968 0.00007 0.00474 -0.00181 0.00293 1.14261 D128 -0.95307 0.00013 0.00425 -0.00166 0.00259 -0.95048 D129 0.90810 -0.00012 0.00219 -0.00124 0.00095 0.90905 D130 2.98598 -0.00005 0.00181 -0.00109 0.00072 2.98670 D131 -1.21445 -0.00010 0.00219 -0.00120 0.00099 -1.21346 D132 -1.10332 0.00006 0.00135 -0.00182 -0.00046 -1.10379 D133 0.97456 0.00013 0.00097 -0.00166 -0.00070 0.97387 D134 3.05731 0.00007 0.00135 -0.00178 -0.00043 3.05689 D135 3.07020 -0.00001 0.00168 -0.00131 0.00037 3.07057 D136 -1.13510 0.00006 0.00129 -0.00116 0.00014 -1.13496 D137 0.94765 0.00001 0.00168 -0.00127 0.00041 0.94806 D138 -0.35664 0.00004 0.00101 0.00081 0.00182 -0.35482 D139 2.76569 0.00004 0.00038 -0.00069 -0.00031 2.76538 D140 1.78661 0.00004 -0.00004 0.00092 0.00088 1.78749 D141 -1.37425 0.00005 -0.00067 -0.00058 -0.00125 -1.37551 D142 -2.39480 0.00001 -0.00027 0.00025 -0.00002 -2.39482 D143 0.72752 0.00002 -0.00090 -0.00125 -0.00215 0.72537 D144 3.08837 -0.00005 0.00067 -0.00159 -0.00092 3.08744 D145 0.97851 0.00002 0.00062 -0.00199 -0.00136 0.97715 D146 -1.10448 0.00002 0.00064 -0.00196 -0.00132 -1.10579 D147 -1.10544 -0.00005 0.00071 -0.00198 -0.00127 -1.10671 D148 3.06789 0.00002 0.00067 -0.00237 -0.00171 3.06618 D149 0.98490 0.00002 0.00068 -0.00234 -0.00166 0.98324 D150 0.98890 -0.00004 0.00057 -0.00176 -0.00119 0.98771 D151 -1.12095 0.00003 0.00052 -0.00216 -0.00163 -1.12259 D152 3.07924 0.00003 0.00054 -0.00213 -0.00159 3.07765 D153 -3.01727 -0.00005 0.00080 -0.00550 -0.00471 -3.02198 D154 -0.95733 0.00012 -0.00063 -0.00642 -0.00706 -0.96439 D155 1.09802 0.00008 -0.00150 -0.00673 -0.00823 1.08979 D156 -0.90489 -0.00012 0.00167 -0.00543 -0.00376 -0.90866 D157 1.15505 0.00005 0.00024 -0.00635 -0.00611 1.14893 D158 -3.07279 0.00001 -0.00063 -0.00666 -0.00729 -3.08007 D159 1.15593 -0.00004 0.00125 -0.00521 -0.00396 1.15197 D160 -3.06732 0.00013 -0.00018 -0.00613 -0.00631 -3.07363 D161 -1.01196 0.00009 -0.00105 -0.00643 -0.00748 -1.01944 D162 1.04903 -0.00056 -0.00267 -0.00519 -0.00780 1.04123 D163 3.11782 -0.00051 -0.00345 -0.00580 -0.00930 3.10852 D164 -1.04376 -0.00029 -0.00289 -0.00508 -0.00797 -1.05173 D165 -1.03496 -0.00014 -0.00166 -0.00445 -0.00606 -1.04101 D166 1.03383 -0.00009 -0.00244 -0.00506 -0.00756 1.02628 D167 -3.12775 0.00013 -0.00188 -0.00434 -0.00623 -3.13397 D168 3.11696 -0.00037 -0.00179 -0.00439 -0.00613 3.11083 D169 -1.09744 -0.00032 -0.00257 -0.00501 -0.00763 -1.10506 D170 1.02417 -0.00010 -0.00201 -0.00429 -0.00630 1.01787 D171 0.68762 0.00006 0.00221 0.00276 0.00497 0.69259 D172 -2.46046 0.00004 0.00237 0.00247 0.00484 -2.45562 D173 -1.38961 -0.00011 0.00270 0.00362 0.00632 -1.38329 D174 1.74550 -0.00014 0.00286 0.00333 0.00619 1.75169 D175 2.82971 0.00001 0.00344 0.00430 0.00775 2.83746 D176 -0.31837 -0.00001 0.00360 0.00402 0.00762 -0.31075 D177 2.84115 0.00009 -0.00004 -0.00251 -0.00257 2.83857 D178 0.70990 0.00006 -0.00124 -0.00227 -0.00353 0.70637 D179 -1.22705 -0.00003 -0.00078 -0.00300 -0.00378 -1.23083 D180 -1.40235 -0.00007 -0.00026 -0.00322 -0.00348 -1.40583 D181 2.74959 -0.00010 -0.00146 -0.00298 -0.00444 2.74515 D182 0.81264 -0.00019 -0.00099 -0.00371 -0.00468 0.80795 D183 0.76604 -0.00003 0.00024 -0.00279 -0.00256 0.76348 D184 -1.36521 -0.00005 -0.00096 -0.00255 -0.00352 -1.36873 D185 2.98102 -0.00014 -0.00050 -0.00328 -0.00376 2.97726 D186 -1.95469 0.00013 -0.01302 -0.01350 -0.02649 -1.98119 D187 0.08567 0.00009 -0.01146 -0.01199 -0.02345 0.06222 D188 2.18432 0.00005 -0.01228 -0.01321 -0.02550 2.15882 D189 2.23002 0.00006 -0.01126 -0.01240 -0.02365 2.20636 D190 -2.01281 0.00001 -0.00971 -0.01090 -0.02061 -2.03341 D191 0.08584 -0.00002 -0.01053 -0.01211 -0.02266 0.06318 D192 0.11068 -0.00002 -0.01292 -0.01403 -0.02695 0.08373 D193 2.15104 -0.00006 -0.01136 -0.01253 -0.02390 2.12714 D194 -2.03350 -0.00010 -0.01218 -0.01374 -0.02595 -2.05945 D195 -0.59149 0.00002 0.00976 0.01023 0.01999 -0.57150 D196 -2.65120 0.00008 0.00795 0.00907 0.01702 -2.63418 D197 1.50405 0.00010 0.00922 0.01015 0.01938 1.52343 D198 1.59360 -0.00008 0.00945 0.00969 0.01914 1.61275 D199 -0.46611 -0.00003 0.00764 0.00853 0.01617 -0.44994 D200 -2.59404 -0.00000 0.00891 0.00961 0.01853 -2.57551 D201 -2.76124 -0.00002 0.00922 0.01006 0.01927 -2.74197 D202 1.46223 0.00003 0.00741 0.00890 0.01630 1.47853 D203 -0.66570 0.00006 0.00868 0.00998 0.01866 -0.64704 D204 0.03034 -0.00004 -0.00012 -0.00199 -0.00212 0.02823 D205 -3.11890 -0.00002 -0.00003 -0.00121 -0.00124 -3.12014 D206 -3.12408 -0.00006 -0.00000 -0.00117 -0.00117 -3.12525 D207 0.00987 -0.00005 0.00009 -0.00039 -0.00030 0.00957 D208 -0.01116 0.00003 -0.00013 -0.00012 -0.00025 -0.01141 D209 3.13651 0.00002 -0.00021 -0.00074 -0.00095 3.13556 D210 3.12736 0.00006 -0.00031 0.00084 0.00053 3.12789 D211 -0.00817 0.00005 -0.00038 0.00022 -0.00016 -0.00833 Item Value Threshold Converged? Maximum Force 0.002090 0.002500 YES RMS Force 0.000269 0.001667 YES Maximum Displacement 0.769805 0.010000 NO RMS Displacement 0.158020 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H36N7O16P3S)] Deg. of freedom 246 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 12.993127 0.970085 0.153885 2 15 0 -0.488109 -4.297874 -1.376675 3 15 0 -3.249269 -3.480453 -0.934639 4 15 0 -7.498286 0.365460 2.019227 5 8 0 -1.793535 -3.913649 -0.398521 6 8 0 0.721594 -3.816400 -0.470697 7 8 0 -3.552122 -2.249814 0.021257 8 8 0 -6.288205 1.296295 1.529829 9 8 0 -0.572849 -3.205541 -2.543425 10 8 0 -4.276497 -4.599394 -0.413184 11 8 0 -7.854226 1.005674 3.450316 12 8 0 -8.702593 0.874394 1.077509 13 8 0 1.357922 0.201070 0.301221 14 8 0 -5.454493 3.352086 0.070545 15 8 0 -3.256584 0.509154 0.305521 16 8 0 -0.452363 -5.722214 -1.738101 17 8 0 -3.274622 -3.236604 -2.404840 18 8 0 -7.246433 -1.095843 2.009890 19 8 0 3.843878 0.953401 0.160412 20 8 0 8.704827 0.398544 2.238546 21 7 0 4.552453 -0.379895 1.856594 22 7 0 8.903712 0.837392 0.015847 23 7 0 0.610035 5.454327 -2.322098 24 7 0 -2.324957 2.552869 -0.238395 25 7 0 -0.168725 2.899140 -0.822293 26 7 0 -1.628887 6.050900 -2.147751 27 7 0 -3.289494 4.649727 -1.105292 28 6 0 2.289293 -2.070673 0.201702 29 6 0 2.266479 -0.679580 0.927382 30 6 0 11.305117 0.220951 0.125518 31 6 0 0.806524 -2.460197 0.045313 32 6 0 10.264529 1.347976 0.111541 33 6 0 5.868508 0.244368 1.963335 34 6 0 -4.653633 -1.361187 -0.289925 35 6 0 6.827475 -0.174022 0.841468 36 6 0 2.938537 -1.955881 -1.188039 37 6 0 3.008976 -3.128952 1.056944 38 6 0 -3.447069 1.908318 0.427799 39 6 0 -4.514325 -0.127990 0.580454 40 6 0 -4.828879 2.150005 -0.221271 41 6 0 -5.615690 0.931914 0.308442 42 6 0 3.636841 0.028866 0.949283 43 6 0 8.225979 0.378689 1.109470 44 6 0 -0.641837 5.166510 -1.900635 45 6 0 -2.287361 3.783130 -0.867798 46 6 0 -0.948610 3.967084 -1.225013 47 6 0 -1.015169 2.088805 -0.235524 48 6 0 -2.866618 5.748128 -1.744060 49 1 0 13.670857 -0.186906 0.307023 50 1 0 -1.512891 -3.085877 -2.837325 51 1 0 -4.337527 -5.344404 -1.036884 52 1 0 -7.459928 0.478574 4.165057 53 1 0 -9.413555 0.212562 1.041218 54 1 0 1.902557 0.888039 -0.139264 55 1 0 -4.911447 4.044159 -0.380483 56 1 0 4.318088 -1.137884 2.481195 57 1 0 8.472951 0.761028 -0.894425 58 1 0 0.795077 6.371201 -2.700408 59 1 0 1.378875 4.860540 -2.050101 60 1 0 1.928836 -0.844660 1.962246 61 1 0 11.154389 -0.387766 1.019697 62 1 0 11.197165 -0.408058 -0.763384 63 1 0 0.288291 -2.450056 1.010683 64 1 0 0.307054 -1.772461 -0.636120 65 1 0 10.436295 2.022679 -0.733158 66 1 0 10.341622 1.927811 1.035265 67 1 0 6.302909 -0.024116 2.927789 68 1 0 5.732450 1.330439 1.947384 69 1 0 -4.610685 -1.098878 -1.351869 70 1 0 -5.598491 -1.860373 -0.054621 71 1 0 6.903528 -1.269995 0.820642 72 1 0 6.429600 0.147200 -0.125910 73 1 0 2.600337 -3.169607 2.076366 74 1 0 2.485271 -1.140212 -1.760192 75 1 0 2.801523 -2.884885 -1.749192 76 1 0 4.013914 -1.761990 -1.111662 77 1 0 2.880287 -4.120172 0.614743 78 1 0 4.083906 -2.931457 1.119130 79 1 0 -3.473713 2.214998 1.484561 80 1 0 -4.553484 -0.425495 1.634138 81 1 0 -4.688551 1.989057 -1.304328 82 1 0 -6.359827 0.602975 -0.422949 83 1 0 -0.753266 1.137106 0.203792 84 1 0 -3.630440 6.490471 -1.964326 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0656078 0.0202210 0.0169144 808 basis functions, 1584 primitive gaussians, 808 cartesian basis functions 200 alpha electrons 200 beta electrons nuclear repulsion energy 7436.6745372323 Hartrees. NAtoms= 84 NActive= 84 NUniq= 84 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) (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) (A) (A) (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= 9.98D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -3831.28801352 A.U. after 12 cycles Convg = 0.7294D-08 -V/T = 2.0071 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002051520 RMS 0.000325701 Step number 49 out of a maximum of 457 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.05D+00 RLast= 2.16D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00071 0.00214 0.00235 0.00247 0.00255 Eigenvalues --- 0.00263 0.00329 0.00347 0.00437 0.00503 Eigenvalues --- 0.00596 0.00709 0.00788 0.01007 0.01235 Eigenvalues --- 0.01444 0.01662 0.01782 0.01905 0.01959 Eigenvalues --- 0.02105 0.02157 0.02207 0.02224 0.02315 Eigenvalues --- 0.02347 0.02372 0.02441 0.02462 0.02509 Eigenvalues --- 0.02615 0.02692 0.02836 0.02895 0.02970 Eigenvalues --- 0.03092 0.03141 0.03290 0.03500 0.03589 Eigenvalues --- 0.04113 0.04127 0.04365 0.04458 0.04486 Eigenvalues --- 0.04534 0.04568 0.04887 0.05056 0.05076 Eigenvalues --- 0.05151 0.05199 0.05324 0.05367 0.05381 Eigenvalues --- 0.05391 0.05444 0.05465 0.05482 0.05501 Eigenvalues --- 0.05518 0.05552 0.05589 0.05606 0.05642 Eigenvalues --- 0.05677 0.05779 0.05792 0.05811 0.05873 Eigenvalues --- 0.06018 0.06122 0.06486 0.06714 0.06970 Eigenvalues --- 0.07310 0.07793 0.07951 0.08954 0.09237 Eigenvalues --- 0.09409 0.09770 0.09891 0.10649 0.10888 Eigenvalues --- 0.11222 0.11671 0.11939 0.12876 0.12959 Eigenvalues --- 0.13304 0.13596 0.13711 0.13752 0.14068 Eigenvalues --- 0.14168 0.14263 0.14334 0.14559 0.15359 Eigenvalues --- 0.15580 0.15772 0.15901 0.15958 0.15974 Eigenvalues --- 0.15988 0.15999 0.16000 0.16006 0.16015 Eigenvalues --- 0.16016 0.16033 0.16039 0.16063 0.16097 Eigenvalues --- 0.16175 0.16187 0.16302 0.16443 0.16685 Eigenvalues --- 0.16919 0.17138 0.17839 0.17886 0.18409 Eigenvalues --- 0.19127 0.19377 0.20488 0.20800 0.21079 Eigenvalues --- 0.21639 0.21680 0.21788 0.21866 0.22037 Eigenvalues --- 0.22086 0.22173 0.22316 0.22389 0.22501 Eigenvalues --- 0.22989 0.23159 0.23481 0.23991 0.24151 Eigenvalues --- 0.24683 0.24813 0.24891 0.25000 0.25009 Eigenvalues --- 0.25287 0.25296 0.25557 0.25757 0.26020 Eigenvalues --- 0.26029 0.26337 0.26488 0.26594 0.26896 Eigenvalues --- 0.27649 0.27695 0.27884 0.28039 0.29219 Eigenvalues --- 0.32632 0.33180 0.33867 0.33956 0.33962 Eigenvalues --- 0.34126 0.34141 0.34216 0.34225 0.34294 Eigenvalues --- 0.34301 0.34330 0.34382 0.34438 0.34477 Eigenvalues --- 0.34494 0.34544 0.34575 0.34629 0.34663 Eigenvalues --- 0.34681 0.34783 0.35075 0.35502 0.36089 Eigenvalues --- 0.36936 0.38416 0.38733 0.39239 0.39448 Eigenvalues --- 0.40476 0.41140 0.42273 0.43175 0.43635 Eigenvalues --- 0.44210 0.44400 0.46055 0.47719 0.48545 Eigenvalues --- 0.49529 0.50215 0.50731 0.51503 0.51579 Eigenvalues --- 0.51717 0.52931 0.53319 0.54344 0.55357 Eigenvalues --- 0.55926 0.57285 0.59777 0.60042 0.61105 Eigenvalues --- 0.61237 0.61954 0.64042 0.64688 0.65785 Eigenvalues --- 0.70243 0.71488 0.76040 0.76683 0.77090 Eigenvalues --- 0.77417 0.79117 0.88471 0.92485 0.93666 Eigenvalues --- 0.94239 0.96326 0.97444 0.98831 0.99089 Eigenvalues --- 0.99826 1.00612 1.00965 1.01908 1.18947 Eigenvalues --- 2.311371000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.59360 -1.42280 0.82920 Cosine: 0.681 > 0.500 Length: 1.859 GDIIS step was calculated using 3 of the last 48 vectors. Iteration 1 RMS(Cart)= 0.04531256 RMS(Int)= 0.00021153 Iteration 2 RMS(Cart)= 0.00115126 RMS(Int)= 0.00002323 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00002323 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.49031 -0.00003 -0.00003 -0.00011 -0.00014 3.49017 R2 2.55036 -0.00001 0.00001 0.00004 0.00005 2.55041 R3 3.16694 0.00098 0.00066 -0.00191 -0.00125 3.16569 R4 2.99746 0.00133 0.00067 -0.00044 0.00023 2.99769 R5 3.02455 -0.00092 -0.00056 0.00093 0.00037 3.02492 R6 2.77774 0.00004 -0.00007 0.00025 0.00017 2.77791 R7 3.04372 -0.00205 -0.00143 0.00084 -0.00059 3.04313 R8 2.99980 0.00070 0.00031 -0.00103 -0.00072 2.99908 R9 3.03484 -0.00063 -0.00021 -0.00062 -0.00083 3.03402 R10 2.81664 0.00040 0.00017 0.00000 0.00018 2.81682 R11 3.02961 0.00041 0.00030 0.00041 0.00071 3.03033 R12 3.03804 0.00031 0.00032 -0.00013 0.00019 3.03823 R13 3.04486 -0.00027 -0.00004 -0.00008 -0.00012 3.04474 R14 2.80223 -0.00006 -0.00003 0.00007 0.00003 2.80226 R15 2.74678 0.00023 0.00004 -0.00004 -0.00000 2.74678 R16 2.73835 0.00022 0.00009 0.00003 0.00012 2.73847 R17 2.72333 -0.00003 0.00010 -0.00021 -0.00010 2.72322 R18 1.87490 -0.00027 0.00007 0.00016 0.00022 1.87512 R19 1.83971 -0.00023 -0.00006 0.00012 0.00006 1.83977 R20 1.83621 -0.00001 0.00002 -0.00002 -0.00001 1.83620 R21 1.83683 -0.00007 -0.00001 -0.00001 -0.00002 1.83681 R22 2.66786 -0.00015 -0.00004 -0.00037 -0.00041 2.66745 R23 1.85403 -0.00024 0.00008 0.00008 0.00016 1.85419 R24 2.61954 0.00059 0.00026 -0.00008 0.00018 2.61972 R25 1.86814 -0.00056 0.00000 0.00014 0.00014 1.86829 R26 2.67841 -0.00072 -0.00010 -0.00019 -0.00032 2.67810 R27 2.71454 -0.00040 -0.00004 -0.00026 -0.00028 2.71426 R28 2.32977 -0.00024 0.00004 0.00003 0.00007 2.32984 R29 2.31790 0.00076 0.00010 -0.00008 0.00002 2.31792 R30 2.75997 0.00030 0.00015 -0.00032 -0.00017 2.75980 R31 2.55543 0.00103 -0.00003 -0.00028 -0.00032 2.55511 R32 1.90816 -0.00000 0.00000 -0.00005 -0.00004 1.90811 R33 2.75257 0.00005 0.00003 0.00004 0.00007 2.75264 R34 2.58122 -0.00043 -0.00010 0.00008 -0.00003 2.58119 R35 1.90851 -0.00003 -0.00004 -0.00007 -0.00011 1.90841 R36 2.55473 -0.00010 0.00011 -0.00032 -0.00020 2.55453 R37 1.90667 -0.00010 0.00001 -0.00009 -0.00008 1.90660 R38 1.90636 -0.00005 0.00002 -0.00007 -0.00005 1.90630 R39 2.75044 0.00007 0.00021 -0.00043 -0.00021 2.75023 R40 2.61241 -0.00028 -0.00005 -0.00009 -0.00014 2.61227 R41 2.62591 -0.00053 0.00002 -0.00011 -0.00010 2.62581 R42 2.61227 0.00013 -0.00000 0.00004 0.00004 2.61231 R43 2.47649 0.00020 0.00008 0.00004 0.00012 2.47660 R44 2.54761 0.00008 0.00003 0.00006 0.00009 2.54770 R45 2.52589 0.00019 0.00005 0.00001 0.00006 2.52595 R46 2.54353 -0.00031 -0.00013 -0.00005 -0.00018 2.54336 R47 2.53063 0.00014 0.00005 0.00007 0.00012 2.53075 R48 2.96529 -0.00010 -0.00020 0.00032 0.00011 2.96540 R49 2.91213 -0.00006 -0.00012 -0.00003 -0.00015 2.91199 R50 2.90679 -0.00001 0.00007 -0.00006 0.00001 2.90679 R51 2.90879 0.00015 0.00003 -0.00007 -0.00004 2.90875 R52 2.91549 0.00005 0.00028 -0.00010 0.00018 2.91567 R53 2.08059 0.00013 0.00011 0.00009 0.00020 2.08078 R54 2.89887 -0.00003 -0.00003 0.00011 0.00008 2.89895 R55 2.06388 0.00005 0.00002 -0.00003 -0.00001 2.06387 R56 2.06789 -0.00005 -0.00001 -0.00003 -0.00004 2.06785 R57 2.07062 -0.00015 -0.00003 -0.00003 -0.00006 2.07055 R58 2.05868 0.00002 0.00012 -0.00023 -0.00011 2.05857 R59 2.06858 0.00009 0.00002 -0.00004 -0.00002 2.06856 R60 2.06613 -0.00009 -0.00003 0.00001 -0.00002 2.06612 R61 2.89890 0.00082 0.00019 -0.00040 -0.00021 2.89869 R62 2.06228 -0.00000 -0.00002 0.00013 0.00011 2.06239 R63 2.06864 -0.00032 -0.00007 0.00009 0.00003 2.06866 R64 2.86450 -0.00005 0.00006 -0.00010 -0.00004 2.86447 R65 2.06869 -0.00011 -0.00003 -0.00012 -0.00014 2.06855 R66 2.06777 -0.00012 0.00004 -0.00028 -0.00024 2.06753 R67 2.88648 0.00003 0.00000 -0.00024 -0.00024 2.88624 R68 2.07644 -0.00024 -0.00004 0.00018 0.00014 2.07658 R69 2.06777 0.00026 0.00016 0.00001 0.00017 2.06794 R70 2.06847 -0.00008 -0.00008 -0.00005 -0.00014 2.06834 R71 2.06725 0.00001 -0.00004 0.00000 -0.00004 2.06722 R72 2.06997 -0.00001 0.00002 0.00000 0.00002 2.07000 R73 2.07686 -0.00013 0.00004 0.00002 0.00006 2.07692 R74 2.06544 -0.00010 0.00001 0.00005 0.00006 2.06551 R75 2.06866 0.00012 -0.00004 -0.00003 -0.00007 2.06859 R76 2.92090 -0.00027 0.00006 0.00063 0.00065 2.92155 R77 2.07999 -0.00002 -0.00004 0.00010 0.00006 2.08006 R78 2.93388 0.00044 -0.00006 0.00029 0.00028 2.93416 R79 2.07034 0.00000 -0.00002 0.00025 0.00023 2.07057 R80 2.91742 -0.00010 -0.00039 0.00129 0.00090 2.91831 R81 2.08608 -0.00016 -0.00004 -0.00008 -0.00012 2.08596 R82 2.06739 0.00004 -0.00001 0.00005 0.00004 2.06743 R83 2.66525 -0.00004 -0.00007 0.00005 -0.00002 2.66523 R84 2.64136 -0.00004 -0.00009 0.00001 -0.00008 2.64128 R85 2.04171 -0.00003 0.00010 -0.00020 -0.00009 2.04162 R86 2.05539 -0.00009 -0.00002 -0.00002 -0.00004 2.05535 A1 1.68402 -0.00009 -0.00000 0.00010 0.00010 1.68411 A2 1.76308 0.00058 0.00115 -0.00054 0.00060 1.76368 A3 1.80058 0.00005 0.00022 -0.00063 -0.00041 1.80017 A4 1.96559 -0.00049 -0.00146 0.00185 0.00039 1.96598 A5 1.82305 -0.00049 -0.00087 -0.00023 -0.00110 1.82195 A6 1.99986 0.00026 -0.00004 0.00079 0.00075 2.00061 A7 2.07529 0.00014 0.00108 -0.00132 -0.00024 2.07505 A8 1.75229 -0.00088 0.00045 -0.00092 -0.00047 1.75182 A9 1.85734 0.00067 -0.00013 0.00054 0.00040 1.85774 A10 1.96893 -0.00005 0.00051 -0.00089 -0.00038 1.96855 A11 1.79526 -0.00017 -0.00060 0.00105 0.00045 1.79571 A12 2.05318 0.00058 0.00042 -0.00060 -0.00016 2.05301 A13 2.00797 -0.00020 -0.00063 0.00082 0.00019 2.00816 A14 1.77995 -0.00009 -0.00013 -0.00028 -0.00041 1.77955 A15 1.77455 -0.00005 -0.00022 0.00138 0.00117 1.77572 A16 2.02867 0.00020 0.00012 -0.00056 -0.00045 2.02823 A17 1.80185 0.00010 0.00024 -0.00079 -0.00055 1.80129 A18 2.02155 -0.00008 -0.00018 0.00048 0.00030 2.02184 A19 2.02031 -0.00009 0.00015 -0.00018 -0.00003 2.02028 A20 2.17902 0.00008 0.00112 -0.00379 -0.00266 2.17636 A21 2.13004 -0.00108 -0.00032 0.00036 0.00004 2.13008 A22 2.08417 0.00194 -0.00039 0.00060 0.00021 2.08437 A23 2.05346 0.00052 -0.00034 0.00004 -0.00030 2.05317 A24 1.92668 0.00058 0.00075 -0.00181 -0.00106 1.92562 A25 1.94472 0.00019 0.00030 -0.00028 0.00003 1.94474 A26 1.92721 0.00012 -0.00020 0.00028 0.00008 1.92729 A27 1.93205 0.00006 0.00013 -0.00067 -0.00054 1.93152 A28 1.85318 -0.00016 -0.00033 0.00293 0.00260 1.85579 A29 1.83705 0.00007 0.00036 -0.00033 0.00003 1.83709 A30 1.87934 0.00032 0.00062 -0.00041 0.00037 1.87971 A31 2.12934 0.00092 0.00011 0.00037 0.00069 2.13004 A32 2.07692 -0.00047 -0.00035 -0.00006 -0.00021 2.07671 A33 2.07691 -0.00045 -0.00043 -0.00026 -0.00049 2.07642 A34 2.12782 0.00028 0.00010 -0.00071 -0.00060 2.12722 A35 2.07624 -0.00018 -0.00007 0.00021 0.00017 2.07640 A36 2.07672 -0.00009 0.00002 0.00003 0.00007 2.07679 A37 2.07166 0.00004 -0.00029 0.00080 0.00056 2.07222 A38 2.09021 -0.00009 -0.00049 0.00111 0.00067 2.09088 A39 2.09002 0.00004 -0.00030 0.00091 0.00066 2.09068 A40 2.24396 0.00013 -0.00052 -0.00012 -0.00065 2.24331 A41 2.18690 -0.00034 0.00057 0.00037 0.00094 2.18783 A42 1.84680 0.00022 0.00007 0.00012 0.00018 1.84698 A43 1.81702 -0.00015 0.00004 0.00016 0.00019 1.81722 A44 2.06465 0.00001 0.00001 0.00005 0.00006 2.06471 A45 1.95751 -0.00013 0.00001 -0.00005 -0.00004 1.95747 A46 1.83074 -0.00049 -0.00023 -0.00017 -0.00041 1.83033 A47 1.93671 0.00036 -0.00021 -0.00057 -0.00079 1.93593 A48 1.93836 0.00001 0.00027 0.00060 0.00087 1.93924 A49 1.91059 0.00004 0.00038 0.00005 0.00043 1.91102 A50 1.90972 0.00042 -0.00001 -0.00089 -0.00090 1.90882 A51 1.93473 -0.00033 -0.00018 0.00089 0.00071 1.93545 A52 1.93611 -0.00023 -0.00019 -0.00009 -0.00028 1.93583 A53 1.86657 -0.00000 0.00012 0.00099 0.00110 1.86768 A54 1.88921 0.00006 0.00024 0.00031 0.00055 1.88976 A55 1.98311 0.00060 0.00049 -0.00055 -0.00006 1.98305 A56 1.88202 -0.00019 0.00002 -0.00011 -0.00009 1.88193 A57 1.90487 -0.00026 -0.00069 -0.00053 -0.00122 1.90366 A58 1.89875 0.00000 -0.00000 -0.00000 -0.00000 1.89875 A59 1.91730 -0.00010 -0.00008 0.00001 -0.00006 1.91724 A60 1.91323 0.00006 0.00000 0.00013 0.00013 1.91336 A61 1.90004 0.00021 0.00021 -0.00029 -0.00008 1.89996 A62 1.92622 -0.00017 -0.00014 -0.00002 -0.00016 1.92607 A63 1.90824 -0.00001 0.00000 0.00016 0.00016 1.90840 A64 1.90508 0.00140 -0.00015 0.00185 0.00170 1.90678 A65 1.86897 -0.00032 0.00061 -0.00239 -0.00177 1.86719 A66 1.91790 -0.00060 -0.00048 0.00154 0.00105 1.91895 A67 1.94263 -0.00019 -0.00014 0.00032 0.00019 1.94282 A68 1.92309 -0.00045 -0.00001 -0.00081 -0.00082 1.92227 A69 1.90542 0.00015 0.00017 -0.00051 -0.00034 1.90507 A70 1.95714 0.00011 0.00002 -0.00008 -0.00006 1.95708 A71 1.88805 -0.00009 -0.00019 -0.00013 -0.00031 1.88774 A72 1.88313 0.00001 0.00011 0.00010 0.00021 1.88334 A73 1.93203 -0.00010 -0.00016 0.00023 0.00007 1.93210 A74 1.91144 0.00004 0.00018 -0.00007 0.00011 1.91156 A75 1.89020 0.00003 0.00004 -0.00005 -0.00001 1.89019 A76 1.97499 -0.00027 -0.00017 0.00101 0.00084 1.97582 A77 1.89454 -0.00006 -0.00008 -0.00058 -0.00065 1.89389 A78 1.88705 0.00023 0.00019 -0.00078 -0.00059 1.88646 A79 1.90750 0.00015 -0.00003 -0.00019 -0.00022 1.90727 A80 1.91520 -0.00006 -0.00018 0.00058 0.00040 1.91560 A81 1.88224 0.00002 0.00029 -0.00009 0.00020 1.88244 A82 1.88150 -0.00123 0.00040 -0.00083 -0.00043 1.88108 A83 1.90227 0.00020 -0.00001 -0.00006 -0.00007 1.90220 A84 1.90758 0.00057 -0.00021 0.00082 0.00060 1.90818 A85 1.93742 0.00018 0.00005 -0.00177 -0.00172 1.93569 A86 1.90395 0.00036 -0.00018 0.00177 0.00159 1.90554 A87 1.93029 -0.00010 -0.00003 0.00008 0.00005 1.93034 A88 1.92340 0.00077 0.00027 -0.00031 -0.00005 1.92336 A89 1.90622 -0.00014 0.00013 -0.00024 -0.00010 1.90612 A90 1.91683 -0.00026 0.00003 0.00113 0.00115 1.91799 A91 1.87640 -0.00013 0.00019 -0.00175 -0.00157 1.87484 A92 1.96255 -0.00046 -0.00043 0.00148 0.00105 1.96360 A93 1.87677 0.00020 -0.00018 -0.00041 -0.00059 1.87617 A94 1.93167 0.00023 0.00002 -0.00044 -0.00042 1.93125 A95 1.92539 -0.00004 0.00001 0.00059 0.00060 1.92599 A96 1.94398 -0.00016 -0.00017 -0.00020 -0.00037 1.94362 A97 1.88897 -0.00006 0.00012 -0.00031 -0.00019 1.88878 A98 1.88712 -0.00002 0.00006 0.00011 0.00017 1.88729 A99 1.88499 0.00005 -0.00004 0.00025 0.00021 1.88520 A100 1.94654 0.00006 0.00013 -0.00032 -0.00019 1.94635 A101 1.92161 0.00010 -0.00012 0.00008 -0.00003 1.92158 A102 1.94619 -0.00010 -0.00019 0.00042 0.00023 1.94642 A103 1.87334 -0.00001 -0.00009 -0.00006 -0.00015 1.87319 A104 1.89556 0.00002 0.00012 -0.00001 0.00011 1.89567 A105 1.87781 -0.00008 0.00016 -0.00013 0.00003 1.87783 A106 1.86927 -0.00018 0.00019 -0.00102 -0.00084 1.86843 A107 1.81139 0.00002 0.00048 -0.00002 0.00049 1.81188 A108 1.94028 0.00011 0.00027 0.00028 0.00055 1.94082 A109 2.01283 0.00004 -0.00054 0.00016 -0.00041 2.01241 A110 1.91211 0.00010 -0.00008 0.00006 -0.00002 1.91209 A111 1.91555 -0.00010 -0.00025 0.00051 0.00027 1.91582 A112 1.90860 -0.00010 0.00060 -0.00277 -0.00222 1.90638 A113 1.85958 -0.00015 0.00011 0.00017 0.00040 1.85998 A114 1.91327 -0.00007 -0.00002 0.00040 0.00034 1.91361 A115 1.97100 0.00039 -0.00060 0.00030 -0.00035 1.97064 A116 1.90502 -0.00012 -0.00003 0.00285 0.00284 1.90786 A117 1.90555 0.00004 -0.00004 -0.00103 -0.00108 1.90447 A118 2.03831 -0.00009 -0.00018 -0.00099 -0.00120 2.03711 A119 1.96272 -0.00001 -0.00028 0.00070 0.00040 1.96311 A120 1.97180 -0.00003 -0.00022 -0.00006 -0.00026 1.97154 A121 1.76009 0.00009 0.00004 0.00077 0.00088 1.76096 A122 1.84996 0.00002 0.00046 -0.00002 0.00043 1.85040 A123 1.86125 0.00005 0.00026 -0.00032 -0.00007 1.86118 A124 1.93389 0.00002 -0.00022 0.00064 0.00038 1.93428 A125 1.90618 0.00008 -0.00000 0.00104 0.00100 1.90718 A126 1.90203 0.00007 0.00033 0.00090 0.00126 1.90329 A127 1.81030 -0.00024 -0.00014 -0.00000 -0.00001 1.81029 A128 1.97620 0.00009 -0.00025 -0.00128 -0.00156 1.97464 A129 1.93318 -0.00003 0.00025 -0.00129 -0.00108 1.93209 A130 2.14397 -0.00004 -0.00003 0.00067 0.00064 2.14461 A131 2.07651 0.00029 0.00002 0.00092 0.00094 2.07745 A132 2.06250 -0.00025 0.00000 -0.00162 -0.00162 2.06088 A133 2.13870 -0.00024 -0.00011 0.00018 0.00007 2.13877 A134 2.12328 0.00086 0.00032 -0.00127 -0.00095 2.12233 A135 2.02119 -0.00062 -0.00021 0.00110 0.00089 2.02208 A136 2.07279 0.00015 0.00007 0.00007 0.00014 2.07293 A137 2.13153 -0.00003 -0.00005 0.00006 0.00001 2.13154 A138 2.07881 -0.00012 -0.00002 -0.00013 -0.00015 2.07866 A139 2.25629 -0.00017 -0.00006 -0.00008 -0.00014 2.25615 A140 1.83333 -0.00004 0.00001 0.00005 0.00006 1.83339 A141 2.19356 0.00021 0.00005 0.00002 0.00008 2.19364 A142 2.31019 0.00000 -0.00003 0.00009 0.00006 2.31025 A143 1.94360 -0.00004 0.00000 -0.00017 -0.00016 1.94344 A144 2.02937 0.00004 0.00002 0.00008 0.00010 2.02947 A145 1.98382 0.00001 -0.00011 -0.00016 -0.00027 1.98355 A146 2.12175 -0.00008 0.00008 0.00013 0.00021 2.12197 A147 2.17749 0.00007 0.00004 0.00003 0.00007 2.17756 A148 2.24243 -0.00000 -0.00007 0.00002 -0.00005 2.24238 A149 2.02031 -0.00002 0.00003 0.00001 0.00005 2.02036 A150 2.02044 0.00002 0.00004 -0.00004 0.00000 2.02045 D1 3.03329 0.00012 0.00058 -0.00428 -0.00370 3.02958 D2 0.95503 -0.00008 0.00037 -0.00394 -0.00357 0.95146 D3 -1.14215 -0.00005 0.00041 -0.00422 -0.00382 -1.14596 D4 2.59594 -0.00125 -0.00682 0.02164 0.01482 2.61077 D5 0.71345 -0.00092 -0.00631 0.02224 0.01593 0.72937 D6 -1.54568 -0.00082 -0.00689 0.02318 0.01628 -1.52940 D7 -0.96029 0.00060 0.00557 -0.00571 -0.00013 -0.96042 D8 0.90454 0.00071 0.00594 -0.00662 -0.00069 0.90385 D9 -3.07789 0.00068 0.00662 -0.00799 -0.00137 -3.07927 D10 -0.74300 -0.00047 -0.00112 -0.00582 -0.00694 -0.74994 D11 -2.57989 -0.00096 -0.00216 -0.00495 -0.00711 -2.58700 D12 1.44698 -0.00097 -0.00214 -0.00480 -0.00694 1.44004 D13 -2.36306 -0.00063 0.00498 -0.02341 -0.01842 -2.38148 D14 2.05510 -0.00031 0.00551 -0.02436 -0.01885 2.03626 D15 -0.16265 -0.00053 0.00608 -0.02521 -0.01913 -0.18177 D16 2.91453 -0.00100 0.00580 -0.02264 -0.01685 2.89768 D17 -1.45450 -0.00061 0.00562 -0.02207 -0.01645 -1.47095 D18 0.77206 -0.00060 0.00457 -0.02051 -0.01594 0.75613 D19 -1.52693 -0.00026 0.00017 0.00114 0.00131 -1.52563 D20 2.92213 0.00055 -0.00006 0.00159 0.00153 2.92366 D21 0.66730 0.00006 0.00028 0.00097 0.00126 0.66856 D22 3.04099 0.00005 0.00105 -0.00413 -0.00309 3.03791 D23 -1.38458 0.00012 0.00121 -0.00466 -0.00345 -1.38803 D24 0.82533 0.00010 0.00131 -0.00418 -0.00287 0.82246 D25 -1.74708 -0.00001 -0.00246 0.00987 0.00741 -1.73967 D26 2.69976 0.00003 -0.00226 0.00870 0.00644 2.70621 D27 0.47319 0.00012 -0.00252 0.00924 0.00672 0.47991 D28 2.80433 0.00018 0.00269 -0.00763 -0.00494 2.79938 D29 -1.63839 0.00010 0.00255 -0.00773 -0.00518 -1.64357 D30 0.58896 0.00001 0.00261 -0.00786 -0.00525 0.58372 D31 -2.62044 0.00057 -0.01152 0.05249 0.04097 -2.57946 D32 1.55780 0.00020 -0.01163 0.05246 0.04083 1.59863 D33 -0.50971 0.00052 -0.01191 0.05361 0.04169 -0.46802 D34 -2.91817 0.00032 -0.00284 0.02469 0.02185 -2.89632 D35 -0.81372 -0.00007 -0.00256 0.02203 0.01948 -0.79424 D36 1.29773 0.00028 -0.00273 0.02259 0.01986 1.31759 D37 -1.47492 -0.00037 -0.00313 0.00083 -0.00224 -1.47716 D38 2.82468 -0.00014 -0.00286 -0.00010 -0.00301 2.82166 D39 0.71069 -0.00020 -0.00337 0.00029 -0.00308 0.70762 D40 -1.91831 -0.00038 -0.00159 -0.00349 -0.00508 -1.92339 D41 0.25300 0.00022 -0.00103 -0.00356 -0.00459 0.24841 D42 2.30333 -0.00005 -0.00165 -0.00349 -0.00515 2.29819 D43 1.20431 -0.00022 -0.00103 0.00023 -0.00083 1.20348 D44 -3.05612 -0.00017 -0.00132 0.00108 -0.00021 -3.05633 D45 -0.94803 -0.00014 -0.00134 0.00114 -0.00020 -0.94823 D46 -2.84080 0.00005 0.00349 -0.00186 0.00161 -2.83919 D47 -0.70394 0.00002 0.00321 -0.00218 0.00098 -0.70295 D48 1.35409 -0.00003 0.00332 -0.00146 0.00184 1.35594 D49 2.53713 0.00021 -0.00444 0.00475 0.00032 2.53745 D50 0.40167 -0.00011 -0.00413 0.00588 0.00178 0.40344 D51 -1.65817 -0.00004 -0.00413 0.00679 0.00265 -1.65552 D52 -1.32015 -0.00009 -0.00270 0.00065 -0.00205 -1.32220 D53 2.84240 -0.00007 -0.00249 0.00064 -0.00185 2.84055 D54 0.80496 -0.00019 -0.00290 0.00149 -0.00142 0.80354 D55 1.82480 0.00009 0.00451 -0.01607 -0.01156 1.81324 D56 -0.29583 0.00012 0.00471 -0.01608 -0.01136 -0.30719 D57 -2.33327 0.00000 0.00431 -0.01524 -0.01093 -2.34420 D58 -0.00693 0.00010 0.00374 -0.00825 -0.00451 -0.01144 D59 -3.12624 0.00010 0.00405 -0.00675 -0.00270 -3.12894 D60 3.13130 -0.00008 -0.00347 0.00847 0.00500 3.13630 D61 0.01199 -0.00009 -0.00316 0.00998 0.00682 0.01880 D62 1.42189 0.00015 0.00143 -0.00574 -0.00431 1.41759 D63 -2.72580 0.00003 0.00111 -0.00559 -0.00448 -2.73028 D64 -0.68452 0.00003 0.00111 -0.00566 -0.00455 -0.68906 D65 -1.64433 0.00009 -0.00045 0.00155 0.00110 -1.64323 D66 0.49116 -0.00002 -0.00077 0.00169 0.00093 0.49209 D67 2.53244 -0.00003 -0.00076 0.00162 0.00086 2.53330 D68 0.03237 0.00003 -0.00075 0.00468 0.00393 0.03630 D69 -3.10255 0.00003 -0.00013 0.00300 0.00287 -3.09967 D70 3.09857 0.00008 0.00113 -0.00260 -0.00147 3.09710 D71 -0.03634 0.00008 0.00175 -0.00428 -0.00253 -0.03887 D72 0.13803 0.00004 0.00184 -0.00604 -0.00420 0.13383 D73 -3.01540 0.00000 0.00170 -0.00568 -0.00397 -3.01937 D74 3.01288 -0.00002 -0.00191 0.00584 0.00392 3.01680 D75 -0.14055 -0.00006 -0.00205 0.00620 0.00415 -0.13640 D76 2.63172 -0.00017 0.00175 -0.00078 0.00097 2.63270 D77 0.62592 -0.00010 0.00134 -0.00017 0.00116 0.62708 D78 -1.54518 -0.00008 0.00214 -0.00102 0.00112 -1.54406 D79 -0.63909 0.00001 0.00313 0.00344 0.00659 -0.63251 D80 -2.64489 0.00008 0.00272 0.00405 0.00677 -2.63812 D81 1.46719 0.00010 0.00353 0.00320 0.00673 1.47392 D82 -0.08953 0.00005 0.00086 0.00366 0.00451 -0.08502 D83 3.04965 0.00009 0.00094 0.00329 0.00423 3.05388 D84 -3.12160 -0.00007 -0.00036 0.00005 -0.00030 -3.12190 D85 0.01759 -0.00003 -0.00027 -0.00032 -0.00059 0.01700 D86 -3.05624 -0.00015 -0.00051 -0.00390 -0.00442 -3.06067 D87 0.10110 -0.00010 -0.00147 -0.00388 -0.00536 0.09574 D88 -0.01956 0.00000 0.00056 -0.00049 0.00007 -0.01949 D89 3.13779 0.00005 -0.00040 -0.00047 -0.00087 3.13692 D90 3.13496 -0.00002 0.00015 -0.00088 -0.00072 3.13423 D91 -0.00011 -0.00005 0.00039 -0.00127 -0.00088 -0.00099 D92 0.01216 0.00003 -0.00058 0.00107 0.00049 0.01265 D93 3.13741 -0.00003 0.00041 0.00105 0.00146 3.13887 D94 3.12494 -0.00007 -0.00025 0.00057 0.00033 3.12527 D95 -0.00517 -0.00003 -0.00012 0.00022 0.00010 -0.00507 D96 -0.00171 0.00012 0.00034 -0.00066 -0.00032 -0.00203 D97 3.14136 -0.00010 0.00001 0.00098 0.00099 -3.14084 D98 3.14082 0.00005 0.00006 -0.00108 -0.00102 3.13981 D99 0.00209 0.00000 -0.00004 -0.00064 -0.00068 0.00141 D100 0.00332 -0.00010 -0.00025 0.00083 0.00058 0.00390 D101 -3.13975 0.00012 0.00008 -0.00081 -0.00073 -3.14048 D102 -0.84607 0.00015 -0.00479 -0.00131 -0.00609 -0.85216 D103 -2.94963 -0.00010 -0.00515 -0.00213 -0.00728 -2.95691 D104 1.21983 -0.00002 -0.00460 -0.00104 -0.00564 1.21419 D105 1.21543 0.00010 -0.00459 -0.00163 -0.00622 1.20921 D106 -0.88813 -0.00015 -0.00494 -0.00246 -0.00741 -0.89554 D107 -3.00186 -0.00007 -0.00440 -0.00137 -0.00576 -3.00762 D108 -2.90737 -0.00006 -0.00478 -0.00046 -0.00524 -2.91261 D109 1.27226 -0.00032 -0.00513 -0.00129 -0.00642 1.26584 D110 -0.84147 -0.00024 -0.00459 -0.00020 -0.00478 -0.84625 D111 -3.01986 -0.00016 -0.00388 -0.00075 -0.00463 -3.02449 D112 -0.96063 0.00021 -0.00330 -0.00233 -0.00564 -0.96626 D113 1.15577 -0.00003 -0.00319 -0.00332 -0.00650 1.14927 D114 1.18421 -0.00033 -0.00369 -0.00001 -0.00370 1.18050 D115 -3.03975 0.00004 -0.00311 -0.00159 -0.00470 -3.04446 D116 -0.92335 -0.00020 -0.00299 -0.00258 -0.00557 -0.92892 D117 -0.93923 -0.00021 -0.00370 -0.00059 -0.00429 -0.94352 D118 1.12000 0.00015 -0.00312 -0.00217 -0.00529 1.11471 D119 -3.04679 -0.00008 -0.00300 -0.00315 -0.00615 -3.05294 D120 -0.88800 0.00014 -0.00153 -0.00005 -0.00158 -0.88958 D121 -2.97811 0.00009 -0.00170 0.00023 -0.00147 -2.97957 D122 1.21198 0.00016 -0.00155 -0.00035 -0.00189 1.21009 D123 1.12441 -0.00023 -0.00171 -0.00056 -0.00228 1.12213 D124 -0.96570 -0.00028 -0.00188 -0.00027 -0.00216 -0.96786 D125 -3.05879 -0.00021 -0.00173 -0.00085 -0.00258 -3.06138 D126 -3.05047 0.00011 -0.00160 -0.00106 -0.00266 -3.05312 D127 1.14261 0.00007 -0.00177 -0.00077 -0.00254 1.14007 D128 -0.95048 0.00013 -0.00162 -0.00135 -0.00297 -0.95345 D129 0.90905 -0.00023 -0.00048 -0.00250 -0.00298 0.90607 D130 2.98670 -0.00013 -0.00058 -0.00273 -0.00331 2.98339 D131 -1.21346 -0.00023 -0.00059 -0.00257 -0.00316 -1.21662 D132 -1.10379 0.00012 -0.00034 -0.00211 -0.00245 -1.10624 D133 0.97387 0.00021 -0.00045 -0.00234 -0.00278 0.97108 D134 3.05689 0.00012 -0.00045 -0.00217 -0.00263 3.05426 D135 3.07057 -0.00000 -0.00069 -0.00217 -0.00286 3.06771 D136 -1.13496 0.00010 -0.00079 -0.00239 -0.00319 -1.13815 D137 0.94806 -0.00000 -0.00080 -0.00223 -0.00303 0.94503 D138 -0.35482 -0.00003 0.00228 -0.00132 0.00096 -0.35386 D139 2.76538 -0.00003 0.00198 -0.00276 -0.00078 2.76459 D140 1.78749 0.00007 0.00243 -0.00108 0.00136 1.78884 D141 -1.37551 0.00007 0.00214 -0.00252 -0.00038 -1.37589 D142 -2.39482 0.00004 0.00229 -0.00195 0.00034 -2.39448 D143 0.72537 0.00004 0.00200 -0.00340 -0.00140 0.72397 D144 3.08744 -0.00007 -0.00026 0.00170 0.00144 3.08888 D145 0.97715 0.00003 0.00007 0.00176 0.00183 0.97898 D146 -1.10579 0.00003 0.00001 0.00173 0.00174 -1.10406 D147 -1.10671 -0.00007 -0.00023 0.00155 0.00132 -1.10539 D148 3.06618 0.00004 0.00010 0.00161 0.00171 3.06789 D149 0.98324 0.00004 0.00004 0.00158 0.00162 0.98485 D150 0.98771 -0.00005 -0.00018 0.00156 0.00137 0.98908 D151 -1.12259 0.00005 0.00015 0.00162 0.00177 -1.12082 D152 3.07765 0.00006 0.00009 0.00158 0.00167 3.07933 D153 -3.02198 -0.00001 0.00407 0.00960 0.01367 -3.00831 D154 -0.96439 0.00021 0.00454 0.00714 0.01168 -0.95271 D155 1.08979 0.00023 0.00441 0.00716 0.01157 1.10136 D156 -0.90866 -0.00015 0.00384 0.00940 0.01324 -0.89542 D157 1.14893 0.00007 0.00430 0.00694 0.01124 1.16017 D158 -3.08007 0.00008 0.00418 0.00696 0.01114 -3.06894 D159 1.15197 -0.00007 0.00406 0.00951 0.01357 1.16555 D160 -3.07363 0.00014 0.00453 0.00705 0.01158 -3.06204 D161 -1.01944 0.00016 0.00441 0.00707 0.01148 -1.00797 D162 1.04123 -0.00048 -0.00078 0.00268 0.00186 1.04309 D163 3.10852 -0.00049 -0.00062 0.00123 0.00065 3.10917 D164 -1.05173 -0.00026 -0.00108 0.00215 0.00107 -1.05067 D165 -1.04101 -0.00007 -0.00104 0.00431 0.00322 -1.03779 D166 1.02628 -0.00008 -0.00088 0.00285 0.00201 1.02829 D167 -3.13397 0.00015 -0.00135 0.00377 0.00243 -3.13155 D168 3.11083 -0.00031 -0.00091 0.00417 0.00322 3.11405 D169 -1.10506 -0.00031 -0.00075 0.00272 0.00201 -1.10305 D170 1.01787 -0.00009 -0.00121 0.00363 0.00243 1.02030 D171 0.69259 0.00009 -0.00508 0.01767 0.01260 0.70519 D172 -2.45562 0.00008 -0.00569 0.01934 0.01365 -2.44197 D173 -1.38329 -0.00011 -0.00550 0.01917 0.01367 -1.36962 D174 1.75169 -0.00011 -0.00612 0.02084 0.01472 1.76641 D175 2.83746 -0.00001 -0.00515 0.01994 0.01479 2.85225 D176 -0.31075 -0.00002 -0.00576 0.02161 0.01584 -0.29491 D177 2.83857 0.00002 -0.00132 -0.00147 -0.00277 2.83580 D178 0.70637 0.00002 -0.00090 -0.00236 -0.00324 0.70313 D179 -1.23083 -0.00007 -0.00134 -0.00229 -0.00363 -1.23446 D180 -1.40583 -0.00016 -0.00105 -0.00264 -0.00369 -1.40952 D181 2.74515 -0.00016 -0.00064 -0.00353 -0.00416 2.74099 D182 0.80795 -0.00025 -0.00108 -0.00346 -0.00455 0.80340 D183 0.76348 -0.00007 -0.00177 -0.00202 -0.00380 0.75968 D184 -1.36873 -0.00007 -0.00136 -0.00291 -0.00427 -1.37300 D185 2.97726 -0.00017 -0.00180 -0.00285 -0.00466 2.97260 D186 -1.98119 0.00018 0.00358 -0.00855 -0.00498 -1.98617 D187 0.06222 0.00015 0.00340 -0.00704 -0.00364 0.05858 D188 2.15882 0.00001 0.00349 -0.00928 -0.00579 2.15303 D189 2.20636 0.00017 0.00312 -0.00541 -0.00230 2.20406 D190 -2.03341 0.00014 0.00295 -0.00391 -0.00096 -2.03437 D191 0.06318 0.00000 0.00304 -0.00615 -0.00310 0.06008 D192 0.08373 0.00004 0.00359 -0.00852 -0.00492 0.07880 D193 2.12714 0.00001 0.00341 -0.00701 -0.00358 2.12356 D194 -2.05945 -0.00013 0.00350 -0.00925 -0.00573 -2.06518 D195 -0.57150 -0.00005 -0.00146 0.00714 0.00568 -0.56582 D196 -2.63418 0.00002 -0.00114 0.00592 0.00478 -2.62941 D197 1.52343 0.00007 -0.00090 0.00811 0.00720 1.53064 D198 1.61275 -0.00011 -0.00180 0.00681 0.00501 1.61776 D199 -0.44994 -0.00004 -0.00148 0.00559 0.00411 -0.44583 D200 -2.57551 0.00001 -0.00124 0.00778 0.00653 -2.56898 D201 -2.74197 -0.00004 -0.00120 0.00698 0.00580 -2.73617 D202 1.47853 0.00003 -0.00088 0.00577 0.00489 1.48343 D203 -0.64704 0.00009 -0.00064 0.00796 0.00732 -0.63971 D204 0.02823 -0.00005 0.00025 -0.00085 -0.00060 0.02763 D205 -3.12014 -0.00002 0.00001 -0.00044 -0.00043 -3.12058 D206 -3.12525 -0.00009 0.00012 -0.00049 -0.00036 -3.12561 D207 0.00957 -0.00006 -0.00012 -0.00008 -0.00020 0.00937 D208 -0.01141 0.00005 -0.00007 0.00100 0.00093 -0.01048 D209 3.13556 0.00003 0.00013 0.00067 0.00080 3.13636 D210 3.12789 0.00010 0.00002 0.00064 0.00066 3.12855 D211 -0.00833 0.00007 0.00021 0.00032 0.00053 -0.00780 Item Value Threshold Converged? Maximum Force 0.002052 0.002500 YES RMS Force 0.000326 0.001667 YES Maximum Displacement 0.193564 0.010000 NO RMS Displacement 0.045384 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H36N7O16P3S)] Deg. of freedom 246 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 12.986589 0.950339 0.094081 2 15 0 -0.486681 -4.284896 -1.341730 3 15 0 -3.251479 -3.470099 -0.938304 4 15 0 -7.545695 0.389153 1.949894 5 8 0 -1.803263 -3.899588 -0.380227 6 8 0 0.713509 -3.820653 -0.414150 7 8 0 -3.580969 -2.254705 0.027599 8 8 0 -6.317273 1.310469 1.487702 9 8 0 -0.545402 -3.180399 -2.498855 10 8 0 -4.280076 -4.602934 -0.452081 11 8 0 -7.921098 1.026005 3.377617 12 8 0 -8.728577 0.914197 0.990149 13 8 0 1.341790 0.196263 0.371356 14 8 0 -5.436420 3.363163 0.051578 15 8 0 -3.268307 0.500291 0.314166 16 8 0 -0.456582 -5.705859 -1.717071 17 8 0 -3.249946 -3.206389 -2.405386 18 8 0 -7.307605 -1.074450 1.937433 19 8 0 3.823307 0.964247 0.198334 20 8 0 8.722109 0.362542 2.214335 21 7 0 4.562120 -0.379050 1.873974 22 7 0 8.894857 0.855185 0.000702 23 7 0 0.677169 5.401963 -2.272688 24 7 0 -2.310363 2.533845 -0.217976 25 7 0 -0.145422 2.854422 -0.783290 26 7 0 -1.556156 6.024615 -2.118256 27 7 0 -3.242485 4.641926 -1.092423 28 6 0 2.284009 -2.069071 0.241387 29 6 0 2.265295 -0.682973 0.976806 30 6 0 11.292008 0.216331 0.066895 31 6 0 0.801419 -2.469652 0.114838 32 6 0 10.261109 1.352110 0.091278 33 6 0 5.878462 0.246866 1.965116 34 6 0 -4.669497 -1.357150 -0.303316 35 6 0 6.823648 -0.165274 0.829481 36 6 0 2.901926 -1.938388 -1.161177 37 6 0 3.029660 -3.127979 1.073247 38 6 0 -3.447581 1.901025 0.433439 39 6 0 -4.535568 -0.125491 0.570048 40 6 0 -4.818050 2.156003 -0.235117 41 6 0 -5.623844 0.943069 0.279046 42 6 0 3.632378 0.032297 0.982588 43 6 0 8.228836 0.372886 1.091349 44 6 0 -0.581750 5.128466 -1.863193 45 6 0 -2.252725 3.763667 -0.846564 46 6 0 -0.908811 3.932118 -1.191664 47 6 0 -1.006413 2.053963 -0.204036 48 6 0 -2.800974 5.736068 -1.726000 49 1 0 13.655796 -0.215208 0.217116 50 1 0 -1.479561 -3.055739 -2.809358 51 1 0 -4.322706 -5.340427 -1.086202 52 1 0 -7.539657 0.495179 4.096563 53 1 0 -9.442626 0.257046 0.934775 54 1 0 1.873037 0.893076 -0.070202 55 1 0 -4.880186 4.051527 -0.389098 56 1 0 4.341217 -1.146214 2.492210 57 1 0 8.452724 0.802237 -0.905710 58 1 0 0.876166 6.315606 -2.651621 59 1 0 1.436336 4.797355 -1.997483 60 1 0 1.945936 -0.857075 2.016097 61 1 0 11.145873 -0.412067 0.948124 62 1 0 11.168663 -0.390360 -0.835391 63 1 0 0.305676 -2.475669 1.091945 64 1 0 0.280924 -1.777274 -0.545750 65 1 0 10.428209 2.044258 -0.740126 66 1 0 10.354483 1.910310 1.026740 67 1 0 6.325811 -0.024898 2.922778 68 1 0 5.739860 1.332704 1.955476 69 1 0 -4.603673 -1.093205 -1.363604 70 1 0 -5.622722 -1.848895 -0.087493 71 1 0 6.892163 -1.261503 0.795913 72 1 0 6.419468 0.168679 -0.131049 73 1 0 2.644912 -3.177043 2.101589 74 1 0 2.427892 -1.123652 -1.717473 75 1 0 2.762526 -2.864707 -1.726129 76 1 0 3.976601 -1.733593 -1.106210 77 1 0 2.896357 -4.117384 0.628276 78 1 0 4.104566 -2.924598 1.111689 79 1 0 -3.485502 2.208987 1.489517 80 1 0 -4.594716 -0.420235 1.623702 81 1 0 -4.663655 1.997407 -1.316540 82 1 0 -6.354938 0.619756 -0.467875 83 1 0 -0.759498 1.099494 0.237822 84 1 0 -3.554188 6.487077 -1.953202 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0663877 0.0202214 0.0169153 808 basis functions, 1584 primitive gaussians, 808 cartesian basis functions 200 alpha electrons 200 beta electrons nuclear repulsion energy 7442.7523614633 Hartrees. NAtoms= 84 NActive= 84 NUniq= 84 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) (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) (A) (A) (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= 9.98D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -3831.28811296 A.U. after 11 cycles Convg = 0.3734D-08 -V/T = 2.0071 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001467179 RMS 0.000295484 Step number 50 out of a maximum of 457 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 3.51D+00 RLast= 1.20D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00012 0.00213 0.00235 0.00247 0.00255 Eigenvalues --- 0.00281 0.00312 0.00347 0.00452 0.00560 Eigenvalues --- 0.00587 0.00627 0.00754 0.00901 0.01227 Eigenvalues --- 0.01475 0.01737 0.01785 0.01883 0.01971 Eigenvalues --- 0.02105 0.02157 0.02210 0.02224 0.02318 Eigenvalues --- 0.02345 0.02376 0.02432 0.02460 0.02508 Eigenvalues --- 0.02622 0.02679 0.02835 0.02894 0.02953 Eigenvalues --- 0.03045 0.03108 0.03276 0.03291 0.03517 Eigenvalues --- 0.04070 0.04124 0.04335 0.04453 0.04490 Eigenvalues --- 0.04521 0.04591 0.04885 0.04984 0.05076 Eigenvalues --- 0.05083 0.05172 0.05293 0.05326 0.05378 Eigenvalues --- 0.05389 0.05407 0.05456 0.05478 0.05513 Eigenvalues --- 0.05519 0.05548 0.05582 0.05613 0.05654 Eigenvalues --- 0.05671 0.05713 0.05782 0.05802 0.05816 Eigenvalues --- 0.05913 0.06041 0.06510 0.06687 0.06817 Eigenvalues --- 0.07022 0.07453 0.07821 0.08948 0.09227 Eigenvalues --- 0.09374 0.09771 0.09904 0.10735 0.10887 Eigenvalues --- 0.11212 0.11681 0.11942 0.12874 0.12958 Eigenvalues --- 0.13295 0.13567 0.13699 0.13728 0.14079 Eigenvalues --- 0.14182 0.14223 0.14309 0.14494 0.15311 Eigenvalues --- 0.15587 0.15764 0.15854 0.15959 0.15972 Eigenvalues --- 0.15988 0.15999 0.16000 0.16005 0.16009 Eigenvalues --- 0.16016 0.16032 0.16040 0.16064 0.16102 Eigenvalues --- 0.16146 0.16187 0.16290 0.16438 0.16596 Eigenvalues --- 0.16849 0.17116 0.17773 0.17918 0.18393 Eigenvalues --- 0.19197 0.19596 0.20470 0.20779 0.21082 Eigenvalues --- 0.21660 0.21704 0.21781 0.21827 0.21926 Eigenvalues --- 0.22070 0.22092 0.22278 0.22369 0.22486 Eigenvalues --- 0.22912 0.23155 0.23409 0.23999 0.24204 Eigenvalues --- 0.24462 0.24889 0.24943 0.25000 0.25006 Eigenvalues --- 0.25286 0.25304 0.25557 0.25653 0.26011 Eigenvalues --- 0.26029 0.26342 0.26481 0.26642 0.26940 Eigenvalues --- 0.27601 0.27661 0.27828 0.28035 0.29260 Eigenvalues --- 0.31285 0.33260 0.33868 0.33959 0.33970 Eigenvalues --- 0.34136 0.34154 0.34217 0.34226 0.34295 Eigenvalues --- 0.34301 0.34328 0.34385 0.34438 0.34474 Eigenvalues --- 0.34493 0.34552 0.34569 0.34620 0.34653 Eigenvalues --- 0.34678 0.34726 0.35004 0.35254 0.36086 Eigenvalues --- 0.36761 0.37776 0.38730 0.39130 0.39552 Eigenvalues --- 0.41001 0.41120 0.42399 0.43067 0.43335 Eigenvalues --- 0.44276 0.44400 0.45962 0.47687 0.48330 Eigenvalues --- 0.49558 0.50196 0.50749 0.51452 0.51579 Eigenvalues --- 0.51788 0.52923 0.53351 0.53657 0.55369 Eigenvalues --- 0.55805 0.56685 0.59647 0.61099 0.61186 Eigenvalues --- 0.61825 0.63417 0.63993 0.64747 0.66089 Eigenvalues --- 0.70328 0.72638 0.76583 0.76688 0.77149 Eigenvalues --- 0.77630 0.80826 0.87171 0.91730 0.93650 Eigenvalues --- 0.94124 0.96040 0.97449 0.98716 0.99135 Eigenvalues --- 1.00146 1.00781 1.01195 1.02522 1.05251 Eigenvalues --- 3.163611000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 2.67544 -1.75080 0.07536 Cosine: 0.993 > 0.500 Length: 1.171 GDIIS step was calculated using 3 of the last 49 vectors. Iteration 1 RMS(Cart)= 0.29064032 RMS(Int)= 0.00991435 Iteration 2 RMS(Cart)= 0.14419439 RMS(Int)= 0.00082872 Iteration 3 RMS(Cart)= 0.00421607 RMS(Int)= 0.00007336 Iteration 4 RMS(Cart)= 0.00000167 RMS(Int)= 0.00007336 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007336 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.49017 -0.00001 -0.00022 -0.00053 -0.00075 3.48942 R2 2.55041 -0.00002 0.00009 0.00019 0.00028 2.55069 R3 3.16569 0.00133 -0.00194 -0.00507 -0.00701 3.15869 R4 2.99769 0.00133 0.00041 0.00085 0.00127 2.99896 R5 3.02492 -0.00096 0.00049 0.00306 0.00355 3.02847 R6 2.77791 0.00006 0.00027 0.00094 0.00121 2.77913 R7 3.04313 -0.00132 -0.00109 -0.00002 -0.00111 3.04202 R8 2.99908 0.00105 -0.00107 -0.00340 -0.00447 2.99461 R9 3.03402 -0.00033 -0.00132 -0.00335 -0.00467 3.02935 R10 2.81682 0.00031 0.00027 0.00085 0.00112 2.81793 R11 3.03033 0.00024 0.00115 0.00316 0.00431 3.03463 R12 3.03823 0.00024 0.00032 0.00084 0.00116 3.03939 R13 3.04474 -0.00029 -0.00023 0.00024 0.00001 3.04475 R14 2.80226 -0.00010 0.00005 -0.00003 0.00002 2.80228 R15 2.74678 0.00019 -0.00001 0.00065 0.00063 2.74741 R16 2.73847 0.00047 0.00018 0.00111 0.00130 2.73977 R17 2.72322 -0.00019 -0.00016 -0.00109 -0.00125 2.72197 R18 1.87512 -0.00043 0.00029 0.00138 0.00167 1.87679 R19 1.83977 -0.00025 0.00007 0.00050 0.00057 1.84034 R20 1.83620 0.00000 -0.00001 0.00009 0.00007 1.83627 R21 1.83681 -0.00005 -0.00004 0.00001 -0.00003 1.83678 R22 2.66745 -0.00041 -0.00063 -0.00309 -0.00372 2.66373 R23 1.85419 -0.00027 0.00024 0.00068 0.00093 1.85512 R24 2.61972 0.00055 0.00032 0.00087 0.00119 2.62090 R25 1.86829 -0.00065 0.00021 0.00017 0.00038 1.86866 R26 2.67810 -0.00051 -0.00053 -0.00112 -0.00164 2.67645 R27 2.71426 -0.00034 -0.00041 -0.00148 -0.00187 2.71239 R28 2.32984 -0.00046 0.00010 0.00011 0.00021 2.33005 R29 2.31792 0.00079 0.00004 0.00009 0.00013 2.31805 R30 2.75980 0.00026 -0.00027 -0.00068 -0.00094 2.75885 R31 2.55511 0.00130 -0.00045 -0.00118 -0.00164 2.55348 R32 1.90811 0.00002 -0.00007 -0.00019 -0.00026 1.90785 R33 2.75264 0.00007 0.00011 0.00035 0.00046 2.75310 R34 2.58119 -0.00045 -0.00005 -0.00022 -0.00028 2.58092 R35 1.90841 0.00001 -0.00017 -0.00049 -0.00066 1.90775 R36 2.55453 -0.00011 -0.00031 -0.00098 -0.00129 2.55324 R37 1.90660 -0.00009 -0.00012 -0.00030 -0.00042 1.90618 R38 1.90630 -0.00004 -0.00009 -0.00020 -0.00029 1.90602 R39 2.75023 0.00009 -0.00030 -0.00119 -0.00148 2.74875 R40 2.61227 -0.00022 -0.00024 -0.00022 -0.00045 2.61183 R41 2.62581 -0.00089 -0.00017 -0.00106 -0.00121 2.62460 R42 2.61231 0.00012 0.00005 0.00036 0.00039 2.61270 R43 2.47660 0.00016 0.00023 -0.00000 0.00022 2.47682 R44 2.54770 0.00006 0.00014 0.00040 0.00053 2.54824 R45 2.52595 0.00017 0.00010 0.00018 0.00028 2.52622 R46 2.54336 -0.00024 -0.00030 -0.00050 -0.00080 2.54255 R47 2.53075 0.00012 0.00019 0.00043 0.00062 2.53137 R48 2.96540 -0.00017 0.00013 0.00064 0.00076 2.96616 R49 2.91199 0.00021 -0.00029 0.00150 0.00121 2.91320 R50 2.90679 -0.00004 -0.00000 -0.00010 -0.00010 2.90669 R51 2.90875 0.00016 -0.00006 0.00008 0.00002 2.90877 R52 2.91567 0.00001 0.00027 0.00138 0.00165 2.91732 R53 2.08078 0.00013 0.00032 0.00089 0.00121 2.08199 R54 2.89895 -0.00004 0.00013 0.00026 0.00039 2.89935 R55 2.06387 0.00005 -0.00000 -0.00006 -0.00006 2.06381 R56 2.06785 -0.00004 -0.00007 -0.00017 -0.00024 2.06762 R57 2.07055 -0.00013 -0.00010 -0.00023 -0.00033 2.07023 R58 2.05857 0.00001 -0.00016 -0.00054 -0.00069 2.05788 R59 2.06856 0.00010 -0.00002 -0.00004 -0.00006 2.06850 R60 2.06612 -0.00010 -0.00004 -0.00009 -0.00013 2.06599 R61 2.89869 0.00090 -0.00030 -0.00038 -0.00068 2.89800 R62 2.06239 -0.00000 0.00020 0.00008 0.00028 2.06268 R63 2.06866 -0.00034 0.00002 0.00033 0.00036 2.06902 R64 2.86447 0.00005 -0.00003 -0.00042 -0.00045 2.86402 R65 2.06855 -0.00008 -0.00024 -0.00047 -0.00071 2.06784 R66 2.06753 -0.00007 -0.00040 -0.00071 -0.00111 2.06642 R67 2.88624 0.00012 -0.00038 -0.00067 -0.00105 2.88519 R68 2.07658 -0.00030 0.00019 0.00082 0.00101 2.07760 R69 2.06794 0.00023 0.00030 0.00016 0.00046 2.06840 R70 2.06834 -0.00008 -0.00022 -0.00063 -0.00085 2.06749 R71 2.06722 -0.00001 -0.00007 -0.00019 -0.00026 2.06696 R72 2.07000 -0.00003 0.00004 -0.00001 0.00004 2.07003 R73 2.07692 -0.00012 0.00008 0.00037 0.00045 2.07736 R74 2.06551 -0.00010 0.00010 0.00003 0.00013 2.06564 R75 2.06859 0.00014 -0.00012 -0.00002 -0.00014 2.06845 R76 2.92155 -0.00045 0.00106 0.00127 0.00233 2.92388 R77 2.08006 -0.00004 0.00008 0.00033 0.00041 2.08047 R78 2.93416 0.00049 0.00040 0.00237 0.00276 2.93692 R79 2.07057 -0.00008 0.00036 0.00084 0.00120 2.07177 R80 2.91831 -0.00034 0.00128 0.00435 0.00561 2.92392 R81 2.08596 -0.00015 -0.00019 -0.00078 -0.00098 2.08498 R82 2.06743 0.00003 0.00006 0.00011 0.00017 2.06761 R83 2.66523 -0.00004 -0.00002 -0.00016 -0.00018 2.66505 R84 2.64128 0.00000 -0.00014 -0.00014 -0.00028 2.64099 R85 2.04162 -0.00016 -0.00013 -0.00085 -0.00098 2.04064 R86 2.05535 -0.00008 -0.00007 -0.00009 -0.00016 2.05518 A1 1.68411 -0.00010 0.00014 0.00032 0.00046 1.68457 A2 1.76368 0.00147 0.00109 0.00486 0.00594 1.76962 A3 1.80017 0.00001 -0.00068 -0.00065 -0.00132 1.79885 A4 1.96598 -0.00092 0.00047 0.00035 0.00081 1.96678 A5 1.82195 -0.00019 -0.00189 -0.00326 -0.00515 1.81680 A6 2.00061 -0.00035 0.00124 0.00118 0.00240 2.00301 A7 2.07505 0.00023 -0.00027 -0.00174 -0.00201 2.07305 A8 1.75182 0.00058 -0.00074 0.00090 0.00015 1.75197 A9 1.85774 0.00002 0.00052 0.00157 0.00209 1.85983 A10 1.96855 -0.00015 -0.00047 -0.00277 -0.00324 1.96531 A11 1.79571 -0.00072 0.00059 0.00179 0.00238 1.79810 A12 2.05301 0.00045 -0.00014 -0.00136 -0.00151 2.05151 A13 2.00816 -0.00015 0.00025 0.00044 0.00069 2.00885 A14 1.77955 -0.00003 -0.00070 -0.00092 -0.00162 1.77793 A15 1.77572 -0.00014 0.00189 0.00389 0.00578 1.78150 A16 2.02823 0.00020 -0.00067 -0.00230 -0.00297 2.02526 A17 1.80129 0.00010 -0.00082 -0.00286 -0.00368 1.79762 A18 2.02184 -0.00006 0.00040 0.00252 0.00292 2.02477 A19 2.02028 -0.00009 -0.00004 -0.00033 -0.00037 2.01991 A20 2.17636 -0.00044 -0.00402 -0.01736 -0.02137 2.15498 A21 2.13008 0.00075 -0.00007 0.00612 0.00605 2.13613 A22 2.08437 0.00073 0.00046 -0.00079 -0.00033 2.08405 A23 2.05317 0.00054 -0.00041 -0.00182 -0.00223 2.05093 A24 1.92562 0.00057 -0.00149 -0.00626 -0.00775 1.91787 A25 1.94474 0.00019 0.00005 0.00058 0.00063 1.94537 A26 1.92729 0.00013 0.00008 0.00101 0.00109 1.92838 A27 1.93152 0.00007 -0.00085 -0.00252 -0.00337 1.92815 A28 1.85579 -0.00022 0.00405 0.01187 0.01592 1.87171 A29 1.83709 -0.00000 0.00003 0.00006 0.00009 1.83718 A30 1.87971 0.00025 0.00086 -0.00124 -0.00043 1.87927 A31 2.13004 0.00079 0.00127 0.00135 0.00184 2.13187 A32 2.07671 -0.00044 -0.00044 -0.00053 -0.00176 2.07495 A33 2.07642 -0.00035 -0.00087 -0.00113 -0.00278 2.07365 A34 2.12722 0.00040 -0.00093 -0.00165 -0.00271 2.12452 A35 2.07640 -0.00025 0.00023 0.00051 0.00061 2.07701 A36 2.07679 -0.00015 0.00014 -0.00031 -0.00031 2.07648 A37 2.07222 0.00004 0.00086 0.00236 0.00286 2.07508 A38 2.09088 -0.00010 0.00102 0.00308 0.00374 2.09462 A39 2.09068 0.00004 0.00102 0.00285 0.00350 2.09418 A40 2.24331 0.00050 -0.00106 -0.00084 -0.00206 2.24125 A41 2.18783 -0.00073 0.00153 0.00203 0.00342 2.19125 A42 1.84698 0.00024 0.00030 0.00067 0.00092 1.84789 A43 1.81722 -0.00021 0.00031 0.00041 0.00071 1.81792 A44 2.06471 0.00001 0.00010 0.00035 0.00045 2.06516 A45 1.95747 -0.00014 -0.00004 -0.00058 -0.00061 1.95686 A46 1.83033 -0.00030 -0.00078 0.00018 -0.00061 1.82973 A47 1.93593 0.00034 -0.00124 -0.00328 -0.00453 1.93140 A48 1.93924 -0.00010 0.00146 0.00165 0.00312 1.94235 A49 1.91102 -0.00004 0.00079 0.00010 0.00088 1.91190 A50 1.90882 0.00039 -0.00147 -0.00114 -0.00261 1.90621 A51 1.93545 -0.00029 0.00112 0.00235 0.00348 1.93892 A52 1.93583 -0.00022 -0.00044 -0.00227 -0.00271 1.93312 A53 1.86768 -0.00014 0.00175 0.00514 0.00689 1.87457 A54 1.88976 0.00009 0.00084 0.00220 0.00305 1.89281 A55 1.98305 0.00069 0.00006 -0.00011 -0.00006 1.98299 A56 1.88193 -0.00021 -0.00020 0.00010 -0.00010 1.88183 A57 1.90366 -0.00024 -0.00201 -0.00504 -0.00705 1.89661 A58 1.89875 -0.00000 -0.00001 -0.00003 -0.00003 1.89871 A59 1.91724 -0.00010 -0.00012 0.00011 -0.00000 1.91724 A60 1.91336 0.00007 0.00022 0.00038 0.00060 1.91396 A61 1.89996 0.00023 -0.00005 -0.00015 -0.00021 1.89975 A62 1.92607 -0.00018 -0.00030 -0.00097 -0.00127 1.92480 A63 1.90840 -0.00002 0.00025 0.00065 0.00090 1.90930 A64 1.90678 0.00056 0.00280 0.00627 0.00906 1.91584 A65 1.86719 -0.00007 -0.00275 -0.00902 -0.01176 1.85543 A66 1.91895 -0.00032 0.00157 0.00560 0.00717 1.92612 A67 1.94282 -0.00006 0.00024 0.00181 0.00206 1.94489 A68 1.92227 -0.00021 -0.00131 -0.00362 -0.00496 1.91731 A69 1.90507 0.00009 -0.00055 -0.00103 -0.00157 1.90350 A70 1.95708 0.00011 -0.00010 -0.00043 -0.00053 1.95655 A71 1.88774 -0.00007 -0.00052 -0.00121 -0.00173 1.88601 A72 1.88334 0.00001 0.00036 0.00120 0.00155 1.88489 A73 1.93210 -0.00013 0.00006 -0.00003 0.00003 1.93212 A74 1.91156 0.00005 0.00022 0.00060 0.00083 1.91238 A75 1.89019 0.00003 -0.00002 -0.00011 -0.00012 1.89007 A76 1.97582 -0.00035 0.00136 0.00296 0.00432 1.98014 A77 1.89389 0.00004 -0.00112 -0.00090 -0.00202 1.89187 A78 1.88646 0.00023 -0.00089 -0.00301 -0.00390 1.88256 A79 1.90727 0.00012 -0.00039 -0.00106 -0.00145 1.90582 A80 1.91560 -0.00006 0.00062 0.00108 0.00171 1.91730 A81 1.88244 0.00003 0.00037 0.00082 0.00119 1.88363 A82 1.88108 0.00004 -0.00073 0.00100 0.00024 1.88132 A83 1.90220 -0.00007 -0.00010 -0.00064 -0.00076 1.90144 A84 1.90818 -0.00000 0.00095 0.00111 0.00203 1.91021 A85 1.93569 0.00006 -0.00271 -0.00771 -0.01042 1.92527 A86 1.90554 -0.00006 0.00258 0.00598 0.00855 1.91409 A87 1.93034 0.00002 0.00003 0.00035 0.00040 1.93074 A88 1.92336 0.00088 -0.00006 0.00064 0.00055 1.92391 A89 1.90612 -0.00019 -0.00015 -0.00041 -0.00058 1.90554 A90 1.91799 -0.00035 0.00186 0.00296 0.00479 1.92278 A91 1.87484 -0.00010 -0.00249 -0.00558 -0.00807 1.86676 A92 1.96360 -0.00049 0.00157 0.00479 0.00634 1.96994 A93 1.87617 0.00025 -0.00089 -0.00280 -0.00368 1.87249 A94 1.93125 0.00026 -0.00062 -0.00204 -0.00266 1.92859 A95 1.92599 -0.00007 0.00094 0.00261 0.00355 1.92954 A96 1.94362 -0.00015 -0.00065 -0.00084 -0.00149 1.94212 A97 1.88878 -0.00006 -0.00032 -0.00071 -0.00102 1.88776 A98 1.88729 -0.00004 0.00027 0.00069 0.00095 1.88825 A99 1.88520 0.00006 0.00039 0.00032 0.00070 1.88590 A100 1.94635 0.00008 -0.00029 -0.00045 -0.00074 1.94561 A101 1.92158 0.00008 -0.00008 0.00004 -0.00004 1.92154 A102 1.94642 -0.00007 0.00041 0.00051 0.00092 1.94734 A103 1.87319 -0.00000 -0.00024 -0.00056 -0.00080 1.87239 A104 1.89567 0.00001 0.00016 0.00071 0.00088 1.89655 A105 1.87783 -0.00009 0.00002 -0.00028 -0.00026 1.87758 A106 1.86843 -0.00010 -0.00137 -0.00283 -0.00417 1.86425 A107 1.81188 0.00007 0.00084 0.00102 0.00183 1.81371 A108 1.94082 0.00007 0.00090 0.00193 0.00282 1.94365 A109 2.01241 -0.00002 -0.00069 -0.00090 -0.00156 2.01085 A110 1.91209 0.00009 -0.00009 0.00062 0.00053 1.91263 A111 1.91582 -0.00011 0.00047 0.00021 0.00067 1.91649 A112 1.90638 0.00037 -0.00354 -0.00746 -0.01096 1.89542 A113 1.85998 -0.00030 0.00067 0.00059 0.00119 1.86117 A114 1.91361 -0.00011 0.00058 0.00032 0.00094 1.91455 A115 1.97064 0.00008 -0.00062 -0.00035 -0.00099 1.96965 A116 1.90786 -0.00025 0.00456 0.01017 0.01474 1.92259 A117 1.90447 0.00020 -0.00175 -0.00358 -0.00533 1.89914 A118 2.03711 -0.00006 -0.00188 -0.00546 -0.00733 2.02978 A119 1.96311 -0.00007 0.00060 0.00217 0.00282 1.96593 A120 1.97154 -0.00004 -0.00044 -0.00024 -0.00070 1.97084 A121 1.76096 0.00004 0.00139 0.00178 0.00310 1.76406 A122 1.85040 0.00005 0.00074 0.00170 0.00245 1.85285 A123 1.86118 0.00010 -0.00012 0.00063 0.00051 1.86168 A124 1.93428 0.00001 0.00052 0.00131 0.00186 1.93614 A125 1.90718 -0.00006 0.00155 0.00422 0.00579 1.91298 A126 1.90329 0.00005 0.00217 0.00261 0.00478 1.90806 A127 1.81029 -0.00007 -0.00006 -0.00034 -0.00051 1.80978 A128 1.97464 0.00005 -0.00249 -0.00465 -0.00714 1.96749 A129 1.93209 0.00001 -0.00172 -0.00306 -0.00479 1.92731 A130 2.14461 -0.00019 0.00106 0.00152 0.00256 2.14716 A131 2.07745 0.00016 0.00156 0.00280 0.00434 2.08179 A132 2.06088 0.00003 -0.00268 -0.00449 -0.00718 2.05370 A133 2.13877 -0.00026 0.00009 -0.00001 0.00008 2.13885 A134 2.12233 0.00103 -0.00144 -0.00396 -0.00541 2.11692 A135 2.02208 -0.00077 0.00136 0.00398 0.00533 2.02741 A136 2.07293 0.00014 0.00024 0.00052 0.00076 2.07369 A137 2.13154 -0.00003 0.00000 0.00017 0.00017 2.13171 A138 2.07866 -0.00011 -0.00024 -0.00068 -0.00092 2.07774 A139 2.25615 -0.00009 -0.00023 -0.00056 -0.00080 2.25535 A140 1.83339 -0.00010 0.00011 -0.00007 0.00008 1.83347 A141 2.19364 0.00019 0.00011 0.00062 0.00072 2.19436 A142 2.31025 0.00003 0.00010 0.00024 0.00034 2.31059 A143 1.94344 -0.00007 -0.00027 -0.00051 -0.00079 1.94266 A144 2.02947 0.00004 0.00017 0.00027 0.00045 2.02992 A145 1.98355 0.00014 -0.00045 -0.00046 -0.00087 1.98268 A146 2.12197 -0.00019 0.00034 0.00051 0.00083 2.12279 A147 2.17756 0.00005 0.00013 -0.00001 0.00010 2.17766 A148 2.24238 0.00002 -0.00009 0.00004 -0.00006 2.24231 A149 2.02036 -0.00004 0.00008 0.00001 0.00008 2.02044 A150 2.02045 0.00002 0.00001 -0.00002 -0.00003 2.02042 D1 3.02958 0.00014 -0.00572 -0.01037 -0.01609 3.01349 D2 0.95146 -0.00008 -0.00558 -0.01024 -0.01582 0.93564 D3 -1.14596 -0.00005 -0.00595 -0.01135 -0.01730 -1.16326 D4 2.61077 -0.00035 0.02225 0.08597 0.10822 2.71898 D5 0.72937 -0.00061 0.02412 0.08813 0.11224 0.84162 D6 -1.52940 -0.00032 0.02465 0.09057 0.11522 -1.41418 D7 -0.96042 0.00021 0.00045 -0.00213 -0.00167 -0.96209 D8 0.90385 0.00065 -0.00045 -0.00216 -0.00261 0.90124 D9 -3.07927 0.00054 -0.00146 -0.00634 -0.00782 -3.08708 D10 -0.74994 0.00011 -0.01217 -0.01882 -0.03099 -0.78093 D11 -2.58700 -0.00142 -0.01253 -0.02283 -0.03536 -2.62236 D12 1.44004 -0.00095 -0.01230 -0.02009 -0.03239 1.40765 D13 -2.38148 -0.00112 -0.02812 -0.09935 -0.12747 -2.50896 D14 2.03626 -0.00055 -0.02863 -0.10206 -0.13069 1.90557 D15 -0.18177 -0.00027 -0.02903 -0.10189 -0.13091 -0.31268 D16 2.89768 -0.00018 -0.02613 -0.07579 -0.10192 2.79575 D17 -1.47095 -0.00019 -0.02564 -0.07335 -0.09900 -1.56995 D18 0.75613 -0.00068 -0.02492 -0.07221 -0.09713 0.65900 D19 -1.52563 0.00036 0.00183 0.01481 0.01664 -1.50899 D20 2.92366 -0.00001 0.00226 0.01268 0.01494 2.93860 D21 0.66856 0.00007 0.00181 0.01273 0.01453 0.68310 D22 3.03791 0.00010 -0.00514 0.00273 -0.00240 3.03550 D23 -1.38803 0.00016 -0.00567 0.00054 -0.00513 -1.39316 D24 0.82246 0.00007 -0.00469 0.00167 -0.00302 0.81944 D25 -1.73967 -0.00006 0.01146 0.03756 0.04902 -1.69065 D26 2.70621 0.00006 0.00989 0.03450 0.04439 2.75060 D27 0.47991 0.00014 0.01033 0.03550 0.04583 0.52573 D28 2.79938 0.00016 -0.00751 -0.02213 -0.02963 2.76975 D29 -1.64357 0.00011 -0.00791 -0.02275 -0.03066 -1.67423 D30 0.58372 0.00006 -0.00807 -0.02195 -0.03002 0.55369 D31 -2.57946 0.00050 0.06278 0.21261 0.27535 -2.30412 D32 1.59863 0.00030 0.06253 0.21221 0.27475 1.87338 D33 -0.46802 0.00040 0.06392 0.21561 0.27956 -0.18845 D34 -2.89632 -0.00000 0.03469 0.08229 0.11698 -2.77934 D35 -0.79424 0.00006 0.03094 0.07323 0.10418 -0.69007 D36 1.31759 0.00004 0.03150 0.07395 0.10544 1.42303 D37 -1.47716 -0.00028 -0.00382 -0.01253 -0.01638 -1.49354 D38 2.82166 -0.00017 -0.00492 -0.01523 -0.02011 2.80155 D39 0.70762 -0.00017 -0.00509 -0.01570 -0.02080 0.68682 D40 -1.92339 -0.00033 -0.00795 -0.02893 -0.03688 -1.96027 D41 0.24841 0.00030 -0.00698 -0.02705 -0.03403 0.21438 D42 2.29819 -0.00001 -0.00797 -0.02909 -0.03704 2.26114 D43 1.20348 -0.00016 -0.00166 0.00197 0.00034 1.20383 D44 -3.05633 -0.00020 -0.00069 0.00212 0.00140 -3.05493 D45 -0.94823 -0.00014 -0.00073 0.00437 0.00364 -0.94460 D46 -2.83919 0.00001 0.00355 -0.00397 -0.00041 -2.83960 D47 -0.70295 -0.00003 0.00253 -0.00585 -0.00329 -0.70624 D48 1.35594 -0.00008 0.00399 -0.00408 -0.00008 1.35586 D49 2.53745 0.00000 -0.00104 0.01168 0.01065 2.54811 D50 0.40344 -0.00013 0.00133 0.01601 0.01735 0.42079 D51 -1.65552 -0.00014 0.00272 0.01975 0.02251 -1.63301 D52 -1.32220 -0.00006 -0.00425 0.01514 0.01089 -1.31131 D53 2.84055 -0.00001 -0.00385 0.01518 0.01134 2.85189 D54 0.80354 -0.00020 -0.00321 0.01631 0.01309 0.81663 D55 1.81324 0.00013 -0.01810 -0.04492 -0.06302 1.75022 D56 -0.30719 0.00017 -0.01770 -0.04488 -0.06257 -0.36976 D57 -2.34420 -0.00002 -0.01706 -0.04375 -0.06082 -2.40502 D58 -0.01144 0.00011 -0.00643 -0.02879 -0.03519 -0.04663 D59 -3.12894 0.00008 -0.00356 -0.02030 -0.02385 3.13040 D60 3.13630 -0.00007 0.00741 0.03126 0.03866 -3.10822 D61 0.01880 -0.00010 0.01028 0.03975 0.05001 0.06881 D62 1.41759 0.00020 -0.00650 -0.01369 -0.02019 1.39740 D63 -2.73028 0.00006 -0.00684 -0.01484 -0.02168 -2.75196 D64 -0.68906 0.00006 -0.00695 -0.01497 -0.02192 -0.71099 D65 -1.64323 0.00013 0.00187 0.00749 0.00937 -1.63387 D66 0.49209 -0.00002 0.00152 0.00634 0.00787 0.49996 D67 2.53330 -0.00001 0.00142 0.00621 0.00763 2.54093 D68 0.03630 -0.00000 0.00628 0.01422 0.02050 0.05679 D69 -3.09967 0.00002 0.00450 0.01227 0.01676 -3.08292 D70 3.09710 0.00007 -0.00208 -0.00694 -0.00901 3.08809 D71 -0.03887 0.00009 -0.00387 -0.00888 -0.01275 -0.05162 D72 0.13383 0.00004 -0.00647 -0.01874 -0.02525 0.10858 D73 -3.01937 0.00001 -0.00616 -0.01755 -0.02374 -3.04311 D74 3.01680 -0.00003 0.00606 0.01743 0.02353 3.04032 D75 -0.13640 -0.00006 0.00638 0.01862 0.02504 -0.11137 D76 2.63270 -0.00014 0.00152 0.00163 0.00315 2.63585 D77 0.62708 -0.00015 0.00178 0.00274 0.00451 0.63159 D78 -1.54406 -0.00006 0.00174 0.00263 0.00436 -1.53970 D79 -0.63251 -0.00000 0.01069 0.02435 0.03504 -0.59747 D80 -2.63812 -0.00001 0.01095 0.02546 0.03640 -2.60172 D81 1.47392 0.00008 0.01091 0.02534 0.03626 1.51017 D82 -0.08502 -0.00002 0.00743 0.01720 0.02459 -0.06043 D83 3.05388 0.00003 0.00690 0.01681 0.02365 3.07753 D84 -3.12190 -0.00007 -0.00043 -0.00214 -0.00257 -3.12447 D85 0.01700 -0.00003 -0.00097 -0.00254 -0.00351 0.01349 D86 -3.06067 -0.00011 -0.00727 -0.01665 -0.02398 -3.08464 D87 0.09574 -0.00011 -0.00885 -0.01937 -0.02826 0.06748 D88 -0.01949 0.00003 0.00007 0.00169 0.00176 -0.01773 D89 3.13692 0.00003 -0.00151 -0.00103 -0.00253 3.13439 D90 3.13423 0.00000 -0.00132 -0.00178 -0.00311 3.13112 D91 -0.00099 0.00000 -0.00152 -0.00170 -0.00322 -0.00421 D92 0.01265 -0.00002 0.00087 -0.00002 0.00085 0.01350 D93 3.13887 -0.00002 0.00252 0.00281 0.00530 -3.13901 D94 3.12527 -0.00006 0.00044 0.00015 0.00060 3.12587 D95 -0.00507 -0.00003 0.00013 -0.00101 -0.00087 -0.00594 D96 -0.00203 0.00015 -0.00051 0.00551 0.00499 0.00296 D97 -3.14084 -0.00015 0.00161 -0.00543 -0.00382 3.13853 D98 3.13981 0.00008 -0.00180 0.00071 -0.00110 3.13871 D99 0.00141 0.00003 -0.00117 0.00118 0.00002 0.00144 D100 0.00390 -0.00014 0.00098 -0.00542 -0.00445 -0.00055 D101 -3.14048 0.00015 -0.00114 0.00551 0.00436 -3.13612 D102 -0.85216 0.00011 -0.01069 -0.01018 -0.02088 -0.87304 D103 -2.95691 -0.00004 -0.01267 -0.01512 -0.02779 -2.98470 D104 1.21419 -0.00003 -0.01004 -0.00875 -0.01879 1.19540 D105 1.20921 0.00007 -0.01083 -0.01163 -0.02246 1.18675 D106 -0.89554 -0.00008 -0.01282 -0.01656 -0.02938 -0.92491 D107 -3.00762 -0.00008 -0.01018 -0.01019 -0.02037 -3.02799 D108 -2.91261 -0.00013 -0.00922 -0.00978 -0.01901 -2.93161 D109 1.26584 -0.00028 -0.01121 -0.01471 -0.02592 1.23991 D110 -0.84625 -0.00027 -0.00858 -0.00834 -0.01691 -0.86317 D111 -3.02449 -0.00007 -0.00821 0.00624 -0.00198 -3.02647 D112 -0.96626 0.00016 -0.00969 0.00016 -0.00954 -0.97580 D113 1.14927 0.00010 -0.01111 -0.00240 -0.01351 1.13576 D114 1.18050 -0.00028 -0.00672 0.00994 0.00322 1.18373 D115 -3.04446 -0.00006 -0.00820 0.00386 -0.00433 -3.04879 D116 -0.92892 -0.00012 -0.00962 0.00131 -0.00831 -0.93723 D117 -0.94352 -0.00015 -0.00767 0.00770 0.00003 -0.94349 D118 1.11471 0.00008 -0.00915 0.00162 -0.00753 1.10718 D119 -3.05294 0.00001 -0.01057 -0.00093 -0.01150 -3.06444 D120 -0.88958 0.00004 -0.00286 -0.00510 -0.00796 -0.89754 D121 -2.97957 -0.00001 -0.00268 -0.00458 -0.00726 -2.98683 D122 1.21009 0.00006 -0.00336 -0.00616 -0.00953 1.20057 D123 1.12213 -0.00015 -0.00405 -0.00670 -0.01076 1.11138 D124 -0.96786 -0.00020 -0.00387 -0.00618 -0.01006 -0.97791 D125 -3.06138 -0.00013 -0.00456 -0.00776 -0.01233 -3.07370 D126 -3.05312 0.00012 -0.00466 -0.00655 -0.01121 -3.06433 D127 1.14007 0.00008 -0.00448 -0.00604 -0.01051 1.12956 D128 -0.95345 0.00015 -0.00517 -0.00762 -0.01278 -0.96623 D129 0.90607 -0.00015 -0.00507 -0.00416 -0.00923 0.89683 D130 2.98339 -0.00005 -0.00560 -0.00512 -0.01073 2.97266 D131 -1.21662 -0.00016 -0.00536 -0.00512 -0.01049 -1.22711 D132 -1.10624 0.00004 -0.00408 -0.00464 -0.00872 -1.11496 D133 0.97108 0.00013 -0.00461 -0.00561 -0.01022 0.96086 D134 3.05426 0.00003 -0.00437 -0.00561 -0.00998 3.04428 D135 3.06771 0.00002 -0.00481 -0.00552 -0.01032 3.05739 D136 -1.13815 0.00011 -0.00535 -0.00648 -0.01182 -1.14997 D137 0.94503 0.00000 -0.00510 -0.00648 -0.01158 0.93345 D138 -0.35386 -0.00003 0.00147 0.01248 0.01394 -0.33991 D139 2.76459 -0.00001 -0.00129 0.00432 0.00302 2.76761 D140 1.78884 0.00004 0.00221 0.01322 0.01542 1.80427 D141 -1.37589 0.00006 -0.00055 0.00505 0.00450 -1.37139 D142 -2.39448 0.00006 0.00057 0.00970 0.01029 -2.38419 D143 0.72397 0.00009 -0.00218 0.00154 -0.00064 0.72333 D144 3.08888 -0.00009 0.00248 -0.00076 0.00172 3.09061 D145 0.97898 0.00002 0.00317 0.00110 0.00428 0.98326 D146 -1.10406 0.00003 0.00301 0.00088 0.00389 -1.10017 D147 -1.10539 -0.00008 0.00231 -0.00073 0.00158 -1.10381 D148 3.06789 0.00003 0.00300 0.00113 0.00413 3.07202 D149 0.98485 0.00004 0.00284 0.00091 0.00374 0.98860 D150 0.98908 -0.00006 0.00239 -0.00061 0.00178 0.99086 D151 -1.12082 0.00005 0.00308 0.00125 0.00433 -1.11648 D152 3.07933 0.00006 0.00292 0.00102 0.00395 3.08327 D153 -3.00831 -0.00010 0.02326 0.03054 0.05380 -2.95451 D154 -0.95271 0.00018 0.02010 0.02387 0.04397 -0.90874 D155 1.10136 0.00016 0.02001 0.02195 0.04196 1.14332 D156 -0.89542 -0.00019 0.02246 0.03061 0.05307 -0.84235 D157 1.16017 0.00009 0.01930 0.02394 0.04324 1.20341 D158 -3.06894 0.00007 0.01921 0.02202 0.04123 -3.02771 D159 1.16555 -0.00011 0.02304 0.03162 0.05466 1.22021 D160 -3.06204 0.00016 0.01988 0.02495 0.04483 -3.01722 D161 -1.00797 0.00015 0.01979 0.02303 0.04282 -0.96515 D162 1.04309 -0.00013 0.00371 -0.02032 -0.01661 1.02648 D163 3.10917 -0.00020 0.00180 -0.02479 -0.02300 3.08617 D164 -1.05067 -0.00007 0.00239 -0.02235 -0.01993 -1.07060 D165 -1.03779 -0.00012 0.00586 -0.01568 -0.00984 -1.04763 D166 1.02829 -0.00019 0.00394 -0.02015 -0.01623 1.01206 D167 -3.13155 -0.00006 0.00454 -0.01771 -0.01316 3.13847 D168 3.11405 -0.00014 0.00586 -0.01510 -0.00924 3.10482 D169 -1.10305 -0.00021 0.00395 -0.01957 -0.01563 -1.11868 D170 1.02030 -0.00008 0.00454 -0.01713 -0.01256 1.00774 D171 0.70519 0.00013 0.02073 0.03696 0.05768 0.76287 D172 -2.44197 0.00010 0.02250 0.03890 0.06139 -2.38058 D173 -1.36962 -0.00008 0.02243 0.04041 0.06283 -1.30679 D174 1.76641 -0.00011 0.02420 0.04235 0.06654 1.83295 D175 2.85225 -0.00003 0.02420 0.04464 0.06885 2.92111 D176 -0.29491 -0.00006 0.02597 0.04658 0.07256 -0.22234 D177 2.83580 -0.00003 -0.00444 -0.00596 -0.01042 2.82538 D178 0.70313 0.00006 -0.00516 -0.00695 -0.01214 0.69099 D179 -1.23446 -0.00009 -0.00579 -0.00885 -0.01466 -1.24912 D180 -1.40952 -0.00012 -0.00591 -0.00920 -0.01512 -1.42464 D181 2.74099 -0.00003 -0.00663 -0.01019 -0.01684 2.72415 D182 0.80340 -0.00018 -0.00727 -0.01210 -0.01936 0.78405 D183 0.75968 -0.00010 -0.00617 -0.00887 -0.01504 0.74464 D184 -1.37300 -0.00001 -0.00689 -0.00987 -0.01676 -1.38976 D185 2.97260 -0.00016 -0.00753 -0.01177 -0.01928 2.95332 D186 -1.98617 0.00027 -0.00636 -0.02511 -0.03146 -2.01763 D187 0.05858 0.00016 -0.00433 -0.01975 -0.02409 0.03450 D188 2.15303 0.00015 -0.00777 -0.02613 -0.03390 2.11913 D189 2.20406 -0.00004 -0.00207 -0.01609 -0.01816 2.18590 D190 -2.03437 -0.00015 -0.00005 -0.01074 -0.01079 -2.04516 D191 0.06008 -0.00016 -0.00349 -0.01711 -0.02060 0.03948 D192 0.07880 0.00008 -0.00622 -0.02628 -0.03249 0.04631 D193 2.12356 -0.00003 -0.00420 -0.02093 -0.02512 2.09844 D194 -2.06518 -0.00003 -0.00764 -0.02730 -0.03493 -2.10011 D195 -0.56582 -0.00006 0.00801 0.02377 0.03178 -0.53404 D196 -2.62941 -0.00001 0.00672 0.02047 0.02718 -2.60223 D197 1.53064 -0.00003 0.01061 0.02780 0.03840 1.56904 D198 1.61776 -0.00015 0.00695 0.01947 0.02643 1.64418 D199 -0.44583 -0.00009 0.00566 0.01618 0.02183 -0.42401 D200 -2.56898 -0.00011 0.00955 0.02350 0.03305 -2.53592 D201 -2.73617 -0.00004 0.00826 0.02223 0.03048 -2.70568 D202 1.48343 0.00002 0.00697 0.01893 0.02588 1.50931 D203 -0.63971 -0.00001 0.01086 0.02625 0.03711 -0.60261 D204 0.02763 -0.00004 -0.00084 -0.00357 -0.00440 0.02323 D205 -3.12058 -0.00003 -0.00064 -0.00366 -0.00429 -3.12487 D206 -3.12561 -0.00006 -0.00052 -0.00237 -0.00287 -3.12849 D207 0.00937 -0.00006 -0.00032 -0.00245 -0.00277 0.00660 D208 -0.01048 0.00002 0.00158 0.00272 0.00430 -0.00619 D209 3.13636 0.00002 0.00142 0.00279 0.00421 3.14057 D210 3.12855 0.00006 0.00107 0.00234 0.00339 3.13194 D211 -0.00780 0.00006 0.00090 0.00241 0.00331 -0.00449 Item Value Threshold Converged? Maximum Force 0.001467 0.002500 YES RMS Force 0.000295 0.001667 YES Maximum Displacement 1.793775 0.010000 NO RMS Displacement 0.405660 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H36N7O16P3S)] Deg. of freedom 246 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 12.807408 0.915579 -0.594017 2 15 0 -0.485834 -4.239500 -1.014763 3 15 0 -3.250344 -3.400674 -0.930310 4 15 0 -7.869791 0.619262 1.264132 5 8 0 -1.875285 -3.801293 -0.195416 6 8 0 0.632716 -3.888488 0.054884 7 8 0 -3.769970 -2.259464 0.038631 8 8 0 -6.515940 1.456315 1.051496 9 8 0 -0.340819 -3.090495 -2.122500 10 8 0 -4.279067 -4.600076 -0.660165 11 8 0 -8.449676 1.266411 2.617572 12 8 0 -8.829841 1.236693 0.126990 13 8 0 1.241364 0.110695 0.966617 14 8 0 -5.259350 3.458744 -0.163960 15 8 0 -3.355174 0.454098 0.377453 16 8 0 -0.502998 -5.644221 -1.449822 17 8 0 -3.051690 -3.048960 -2.365743 18 8 0 -7.730280 -0.857048 1.257004 19 8 0 3.671516 0.986277 0.563295 20 8 0 8.815585 0.151483 1.932994 21 7 0 4.631146 -0.444241 2.044804 22 7 0 8.733959 0.962523 -0.190254 23 7 0 1.249969 5.027682 -1.626364 24 7 0 -2.192267 2.409193 0.004843 25 7 0 0.043113 2.547887 -0.292191 26 7 0 -0.927684 5.830372 -1.743072 27 7 0 -2.835109 4.587207 -0.951854 28 6 0 2.225885 -2.104697 0.589972 29 6 0 2.257551 -0.762901 1.403792 30 6 0 11.088380 0.246541 -0.510518 31 6 0 0.756239 -2.566615 0.647441 32 6 0 10.123602 1.399746 -0.205071 33 6 0 5.944957 0.191227 2.006628 34 6 0 -4.754569 -1.310422 -0.442902 35 6 0 6.747146 -0.140952 0.742528 36 6 0 2.631971 -1.861507 -0.873544 37 6 0 3.119292 -3.175096 1.242181 38 6 0 -3.454085 1.863250 0.479762 39 6 0 -4.685100 -0.081931 0.441945 40 6 0 -4.689960 2.213183 -0.382873 41 6 0 -5.644075 1.050182 -0.020733 42 6 0 3.597583 -0.004307 1.293767 43 6 0 8.190531 0.333340 0.893316 44 6 0 -0.067815 4.856310 -1.382243 45 6 0 -1.957655 3.630588 -0.597989 46 6 0 -0.572447 3.688208 -0.774145 47 6 0 -0.944983 1.820723 0.169084 48 6 0 -2.231222 5.642756 -1.513564 49 1 0 13.431463 -0.277216 -0.692324 50 1 0 -1.221873 -2.917240 -2.546867 51 1 0 -4.185737 -5.305994 -1.324529 52 1 0 -8.203558 0.725038 3.386059 53 1 0 -9.548412 0.617251 -0.084421 54 1 0 1.680554 0.873754 0.532382 55 1 0 -4.597917 4.110649 -0.503601 56 1 0 4.509445 -1.279828 2.598212 57 1 0 8.186749 1.042070 -1.034884 58 1 0 1.567950 5.915635 -1.984014 59 1 0 1.917957 4.352622 -1.286658 60 1 0 2.076157 -1.006523 2.462841 61 1 0 11.017154 -0.494172 0.288858 62 1 0 10.829082 -0.222332 -1.464487 63 1 0 0.405758 -2.658945 1.681265 64 1 0 0.123771 -1.854287 0.119756 65 1 0 10.221450 2.194188 -0.951690 66 1 0 10.355628 1.821056 0.776718 67 1 0 6.508728 -0.130252 2.884258 68 1 0 5.796732 1.273593 2.079239 69 1 0 -4.517302 -1.046803 -1.478081 70 1 0 -5.751374 -1.755222 -0.377516 71 1 0 6.780140 -1.232096 0.612016 72 1 0 6.251909 0.277268 -0.139440 73 1 0 2.891070 -3.293046 2.311036 74 1 0 2.043889 -1.045407 -1.303802 75 1 0 2.459736 -2.759283 -1.474129 76 1 0 3.692208 -1.597941 -0.953304 77 1 0 2.952640 -4.144635 0.765672 78 1 0 4.181300 -2.932508 1.135445 79 1 0 -3.624259 2.178810 1.520685 80 1 0 -4.926300 -0.348267 1.477723 81 1 0 -4.385981 2.058077 -1.432094 82 1 0 -6.246125 0.765728 -0.888915 83 1 0 -0.833009 0.849674 0.628017 84 1 0 -2.886580 6.455504 -1.818073 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0719639 0.0204751 0.0170314 808 basis functions, 1584 primitive gaussians, 808 cartesian basis functions 200 alpha electrons 200 beta electrons nuclear repulsion energy 7493.2597577172 Hartrees. NAtoms= 84 NActive= 84 NUniq= 84 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) (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) (A) (A) (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= 9.98D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -3831.28832694 A.U. after 14 cycles Convg = 0.2993D-08 -V/T = 2.0071 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.013585646 RMS 0.001441882 Step number 51 out of a maximum of 457 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 4.67D-01 RLast= 7.13D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00070 0.00218 0.00226 0.00237 0.00255 Eigenvalues --- 0.00284 0.00302 0.00346 0.00420 0.00519 Eigenvalues --- 0.00584 0.00619 0.00755 0.00882 0.01230 Eigenvalues --- 0.01478 0.01734 0.01765 0.01870 0.01967 Eigenvalues --- 0.02105 0.02154 0.02207 0.02224 0.02300 Eigenvalues --- 0.02327 0.02373 0.02400 0.02455 0.02472 Eigenvalues --- 0.02588 0.02683 0.02836 0.02889 0.02916 Eigenvalues --- 0.03009 0.03036 0.03194 0.03301 0.03531 Eigenvalues --- 0.04028 0.04132 0.04319 0.04435 0.04495 Eigenvalues --- 0.04524 0.04611 0.04758 0.04936 0.05075 Eigenvalues --- 0.05097 0.05182 0.05265 0.05334 0.05376 Eigenvalues --- 0.05404 0.05424 0.05456 0.05477 0.05505 Eigenvalues --- 0.05531 0.05544 0.05577 0.05606 0.05658 Eigenvalues --- 0.05685 0.05734 0.05782 0.05790 0.05824 Eigenvalues --- 0.05912 0.06099 0.06482 0.06588 0.06845 Eigenvalues --- 0.07193 0.07603 0.07855 0.08963 0.09235 Eigenvalues --- 0.09371 0.09769 0.09940 0.10791 0.10885 Eigenvalues --- 0.11223 0.11674 0.11991 0.12888 0.12956 Eigenvalues --- 0.13303 0.13547 0.13720 0.13744 0.14111 Eigenvalues --- 0.14205 0.14286 0.14361 0.14499 0.15271 Eigenvalues --- 0.15574 0.15752 0.15845 0.15950 0.15970 Eigenvalues --- 0.15987 0.15995 0.16000 0.16001 0.16007 Eigenvalues --- 0.16011 0.16026 0.16036 0.16062 0.16097 Eigenvalues --- 0.16131 0.16188 0.16265 0.16455 0.16564 Eigenvalues --- 0.16840 0.17163 0.17881 0.17929 0.18360 Eigenvalues --- 0.19488 0.19654 0.20439 0.20803 0.21098 Eigenvalues --- 0.21669 0.21698 0.21762 0.21800 0.21920 Eigenvalues --- 0.22072 0.22096 0.22300 0.22371 0.22562 Eigenvalues --- 0.22921 0.23161 0.23377 0.24005 0.24207 Eigenvalues --- 0.24430 0.24892 0.24999 0.25006 0.25260 Eigenvalues --- 0.25290 0.25460 0.25560 0.25654 0.26006 Eigenvalues --- 0.26031 0.26341 0.26476 0.26733 0.26991 Eigenvalues --- 0.27569 0.27714 0.27816 0.28036 0.29325 Eigenvalues --- 0.30653 0.33260 0.33868 0.33958 0.33975 Eigenvalues --- 0.34133 0.34153 0.34214 0.34227 0.34295 Eigenvalues --- 0.34302 0.34330 0.34401 0.34437 0.34468 Eigenvalues --- 0.34496 0.34549 0.34561 0.34607 0.34649 Eigenvalues --- 0.34678 0.34710 0.34955 0.35211 0.36091 Eigenvalues --- 0.36651 0.37585 0.38733 0.39081 0.39528 Eigenvalues --- 0.40954 0.41120 0.42112 0.43124 0.43307 Eigenvalues --- 0.44273 0.44396 0.45921 0.47671 0.48273 Eigenvalues --- 0.49578 0.50178 0.50748 0.51428 0.51578 Eigenvalues --- 0.51784 0.52885 0.53204 0.53451 0.55357 Eigenvalues --- 0.55738 0.56554 0.59557 0.61098 0.61176 Eigenvalues --- 0.61774 0.63889 0.64020 0.64945 0.66137 Eigenvalues --- 0.70282 0.71608 0.76645 0.76850 0.77182 Eigenvalues --- 0.77751 0.81431 0.86267 0.91261 0.93603 Eigenvalues --- 0.94036 0.95554 0.97449 0.98586 0.99139 Eigenvalues --- 1.00116 1.00670 1.01081 1.01562 1.02921 Eigenvalues --- 3.744301000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.786 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 6 Iteration 1 RMS(Cart)= 0.11473366 RMS(Int)= 0.00073415 Iteration 2 RMS(Cart)= 0.00324368 RMS(Int)= 0.00000614 Iteration 3 RMS(Cart)= 0.00000266 RMS(Int)= 0.00000613 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000613 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.48942 0.00011 0.00000 -0.00004 -0.00004 3.48938 R2 2.55069 -0.00010 0.00000 -0.00007 -0.00007 2.55061 R3 3.15869 0.00314 0.00000 0.00041 0.00041 3.15910 R4 2.99896 0.00171 0.00000 0.00277 0.00277 3.00173 R5 3.02847 -0.00145 0.00000 -0.00015 -0.00015 3.02832 R6 2.77913 0.00040 0.00000 -0.00010 -0.00010 2.77902 R7 3.04202 0.00253 0.00000 -0.00333 -0.00333 3.03869 R8 2.99461 0.00341 0.00000 0.00262 0.00262 2.99724 R9 3.02935 0.00119 0.00000 -0.00058 -0.00058 3.02877 R10 2.81793 -0.00042 0.00000 -0.00072 -0.00072 2.81721 R11 3.03463 -0.00082 0.00000 0.00110 0.00110 3.03573 R12 3.03939 -0.00034 0.00000 0.00115 0.00115 3.04053 R13 3.04475 -0.00065 0.00000 0.00014 0.00014 3.04489 R14 2.80228 -0.00027 0.00000 -0.00034 -0.00034 2.80194 R15 2.74741 0.00015 0.00000 0.00115 0.00115 2.74856 R16 2.73977 0.00202 0.00000 0.00059 0.00059 2.74036 R17 2.72197 -0.00088 0.00000 0.00002 0.00002 2.72199 R18 1.87679 -0.00155 0.00000 -0.00186 -0.00186 1.87493 R19 1.84034 -0.00032 0.00000 -0.00040 -0.00040 1.83994 R20 1.83627 0.00003 0.00000 -0.00007 -0.00007 1.83621 R21 1.83678 0.00002 0.00000 -0.00014 -0.00014 1.83664 R22 2.66373 -0.00206 0.00000 -0.00127 -0.00127 2.66245 R23 1.85512 0.00025 0.00000 0.00044 0.00044 1.85556 R24 2.62090 0.00031 0.00000 0.00123 0.00123 2.62213 R25 1.86866 -0.00095 0.00000 -0.00012 -0.00012 1.86854 R26 2.67645 0.00076 0.00000 -0.00106 -0.00106 2.67539 R27 2.71239 -0.00027 0.00000 -0.00053 -0.00054 2.71185 R28 2.33005 -0.00132 0.00000 -0.00004 -0.00004 2.33001 R29 2.31805 0.00089 0.00000 0.00027 0.00027 2.31832 R30 2.75885 0.00026 0.00000 0.00040 0.00040 2.75925 R31 2.55348 0.00309 0.00000 0.00095 0.00095 2.55443 R32 1.90785 0.00014 0.00000 0.00011 0.00011 1.90797 R33 2.75310 0.00010 0.00000 -0.00003 -0.00003 2.75307 R34 2.58092 -0.00038 0.00000 -0.00012 -0.00012 2.58080 R35 1.90775 0.00035 0.00000 -0.00005 -0.00005 1.90770 R36 2.55324 -0.00021 0.00000 0.00025 0.00025 2.55350 R37 1.90618 -0.00001 0.00000 -0.00009 -0.00009 1.90608 R38 1.90602 0.00024 0.00000 0.00011 0.00011 1.90613 R39 2.74875 -0.00003 0.00000 0.00089 0.00089 2.74964 R40 2.61183 0.00034 0.00000 -0.00045 -0.00045 2.61138 R41 2.62460 -0.00348 0.00000 -0.00110 -0.00109 2.62351 R42 2.61270 -0.00030 0.00000 -0.00037 -0.00037 2.61233 R43 2.47682 -0.00006 0.00000 0.00032 0.00032 2.47715 R44 2.54824 -0.00008 0.00000 0.00008 0.00008 2.54831 R45 2.52622 0.00009 0.00000 0.00030 0.00030 2.52652 R46 2.54255 0.00008 0.00000 -0.00036 -0.00036 2.54220 R47 2.53137 0.00010 0.00000 0.00023 0.00023 2.53161 R48 2.96616 -0.00028 0.00000 -0.00044 -0.00044 2.96572 R49 2.91320 0.00218 0.00000 0.00181 0.00181 2.91501 R50 2.90669 -0.00009 0.00000 0.00031 0.00031 2.90700 R51 2.90877 0.00012 0.00000 0.00011 0.00011 2.90888 R52 2.91732 0.00011 0.00000 0.00090 0.00090 2.91823 R53 2.08199 0.00015 0.00000 0.00008 0.00008 2.08208 R54 2.89935 -0.00009 0.00000 -0.00016 -0.00016 2.89919 R55 2.06381 0.00002 0.00000 0.00007 0.00007 2.06388 R56 2.06762 0.00005 0.00000 0.00000 0.00000 2.06762 R57 2.07023 -0.00033 0.00000 -0.00068 -0.00068 2.06955 R58 2.05788 0.00001 0.00000 0.00053 0.00053 2.05840 R59 2.06850 0.00013 0.00000 0.00014 0.00014 2.06864 R60 2.06599 -0.00013 0.00000 -0.00016 -0.00016 2.06583 R61 2.89800 0.00121 0.00000 0.00203 0.00203 2.90004 R62 2.06268 0.00004 0.00000 -0.00015 -0.00015 2.06253 R63 2.06902 -0.00049 0.00000 -0.00053 -0.00053 2.06849 R64 2.86402 0.00080 0.00000 0.00072 0.00072 2.86475 R65 2.06784 0.00006 0.00000 -0.00003 -0.00003 2.06780 R66 2.06642 0.00008 0.00000 0.00006 0.00006 2.06648 R67 2.88519 0.00046 0.00000 -0.00003 -0.00003 2.88516 R68 2.07760 -0.00067 0.00000 -0.00069 -0.00069 2.07691 R69 2.06840 0.00005 0.00000 0.00025 0.00025 2.06864 R70 2.06749 -0.00011 0.00000 -0.00036 -0.00036 2.06713 R71 2.06696 -0.00028 0.00000 -0.00032 -0.00032 2.06664 R72 2.07003 0.00010 0.00000 0.00017 0.00017 2.07021 R73 2.07736 -0.00013 0.00000 0.00012 0.00012 2.07748 R74 2.06564 -0.00009 0.00000 -0.00031 -0.00031 2.06532 R75 2.06845 0.00007 0.00000 -0.00008 -0.00008 2.06838 R76 2.92388 -0.00136 0.00000 -0.00081 -0.00081 2.92307 R77 2.08047 -0.00018 0.00000 -0.00017 -0.00017 2.08029 R78 2.93692 0.00052 0.00000 0.00035 0.00035 2.93727 R79 2.07177 -0.00036 0.00000 -0.00012 -0.00012 2.07165 R80 2.92392 -0.00177 0.00000 -0.00113 -0.00112 2.92280 R81 2.08498 -0.00002 0.00000 -0.00009 -0.00009 2.08489 R82 2.06761 0.00001 0.00000 -0.00013 -0.00013 2.06748 R83 2.66505 -0.00010 0.00000 -0.00032 -0.00032 2.66473 R84 2.64099 0.00011 0.00000 -0.00043 -0.00044 2.64056 R85 2.04064 -0.00083 0.00000 -0.00010 -0.00010 2.04054 R86 2.05518 -0.00004 0.00000 -0.00025 -0.00025 2.05494 A1 1.68457 -0.00012 0.00000 -0.00064 -0.00064 1.68393 A2 1.76962 0.00674 0.00000 0.00428 0.00428 1.77390 A3 1.79885 -0.00084 0.00000 0.00075 0.00075 1.79960 A4 1.96678 -0.00362 0.00000 -0.00671 -0.00671 1.96008 A5 1.81680 0.00322 0.00000 0.00138 0.00138 1.81818 A6 2.00301 -0.00438 0.00000 -0.00001 -0.00001 2.00300 A7 2.07305 0.00041 0.00000 0.00120 0.00119 2.07424 A8 1.75197 0.00962 0.00000 0.00413 0.00412 1.75608 A9 1.85983 -0.00443 0.00000 -0.00514 -0.00514 1.85469 A10 1.96531 -0.00074 0.00000 0.00309 0.00308 1.96838 A11 1.79810 -0.00452 0.00000 -0.00366 -0.00366 1.79444 A12 2.05151 -0.00011 0.00000 0.00176 0.00174 2.05325 A13 2.00885 0.00056 0.00000 -0.00062 -0.00062 2.00823 A14 1.77793 0.00020 0.00000 -0.00023 -0.00023 1.77770 A15 1.78150 -0.00042 0.00000 -0.00099 -0.00099 1.78051 A16 2.02526 0.00008 0.00000 0.00044 0.00044 2.02570 A17 1.79762 0.00008 0.00000 0.00111 0.00111 1.79872 A18 2.02477 0.00006 0.00000 -0.00097 -0.00097 2.02379 A19 2.01991 -0.00002 0.00000 0.00062 0.00062 2.02053 A20 2.15498 -0.00539 0.00000 -0.00374 -0.00374 2.15125 A21 2.13613 0.01359 0.00000 0.00500 0.00500 2.14112 A22 2.08405 -0.00516 0.00000 0.00080 0.00080 2.08484 A23 2.05093 0.00011 0.00000 -0.00133 -0.00133 2.04960 A24 1.91787 0.00038 0.00000 0.00240 0.00240 1.92028 A25 1.94537 0.00016 0.00000 0.00088 0.00088 1.94625 A26 1.92838 0.00024 0.00000 -0.00083 -0.00083 1.92755 A27 1.92815 0.00024 0.00000 0.00087 0.00087 1.92902 A28 1.87171 0.00068 0.00000 0.00129 0.00129 1.87301 A29 1.83718 -0.00010 0.00000 0.00265 0.00265 1.83982 A30 1.87927 -0.00020 0.00000 0.00267 0.00264 1.88191 A31 2.13187 0.00020 0.00000 0.00139 0.00134 2.13321 A32 2.07495 -0.00034 0.00000 0.00003 -0.00002 2.07493 A33 2.07365 0.00018 0.00000 -0.00018 -0.00022 2.07342 A34 2.12452 0.00078 0.00000 0.00092 0.00091 2.12543 A35 2.07701 -0.00043 0.00000 -0.00029 -0.00029 2.07672 A36 2.07648 -0.00033 0.00000 -0.00008 -0.00009 2.07639 A37 2.07508 0.00002 0.00000 -0.00073 -0.00076 2.07432 A38 2.09462 -0.00007 0.00000 -0.00118 -0.00121 2.09341 A39 2.09418 0.00003 0.00000 -0.00068 -0.00071 2.09347 A40 2.24125 0.00309 0.00000 -0.00133 -0.00133 2.23992 A41 2.19125 -0.00346 0.00000 0.00071 0.00071 2.19196 A42 1.84789 0.00036 0.00000 0.00042 0.00042 1.84831 A43 1.81792 -0.00022 0.00000 0.00048 0.00048 1.81841 A44 2.06516 -0.00001 0.00000 0.00016 0.00016 2.06532 A45 1.95686 -0.00016 0.00000 -0.00031 -0.00031 1.95655 A46 1.82973 0.00067 0.00000 -0.00104 -0.00104 1.82869 A47 1.93140 0.00005 0.00000 0.00068 0.00068 1.93207 A48 1.94235 -0.00034 0.00000 -0.00256 -0.00256 1.93979 A49 1.91190 0.00016 0.00000 0.00363 0.00364 1.91554 A50 1.90621 -0.00023 0.00000 0.00258 0.00258 1.90879 A51 1.93892 -0.00026 0.00000 -0.00298 -0.00298 1.93594 A52 1.93312 -0.00073 0.00000 -0.00096 -0.00096 1.93216 A53 1.87457 -0.00039 0.00000 0.00252 0.00252 1.87709 A54 1.89281 0.00021 0.00000 -0.00127 -0.00127 1.89154 A55 1.98299 0.00136 0.00000 0.00233 0.00233 1.98532 A56 1.88183 -0.00008 0.00000 -0.00024 -0.00024 1.88158 A57 1.89661 -0.00040 0.00000 -0.00260 -0.00259 1.89402 A58 1.89871 -0.00006 0.00000 0.00006 0.00006 1.89877 A59 1.91724 -0.00011 0.00000 -0.00075 -0.00075 1.91649 A60 1.91396 0.00002 0.00000 0.00014 0.00014 1.91409 A61 1.89975 0.00025 0.00000 0.00104 0.00104 1.90079 A62 1.92480 -0.00001 0.00000 -0.00028 -0.00028 1.92452 A63 1.90930 -0.00008 0.00000 -0.00021 -0.00021 1.90909 A64 1.91584 -0.00295 0.00000 0.00468 0.00467 1.92051 A65 1.85543 0.00080 0.00000 -0.00231 -0.00231 1.85313 A66 1.92612 0.00080 0.00000 -0.00128 -0.00131 1.92481 A67 1.94489 -0.00050 0.00000 -0.00613 -0.00612 1.93876 A68 1.91731 0.00214 0.00000 0.00576 0.00575 1.92306 A69 1.90350 -0.00032 0.00000 -0.00106 -0.00106 1.90244 A70 1.95655 0.00048 0.00000 0.00093 0.00093 1.95747 A71 1.88601 -0.00009 0.00000 -0.00054 -0.00054 1.88546 A72 1.88489 -0.00020 0.00000 0.00017 0.00017 1.88506 A73 1.93212 -0.00023 0.00000 -0.00053 -0.00053 1.93159 A74 1.91238 -0.00005 0.00000 0.00006 0.00006 1.91244 A75 1.89007 0.00009 0.00000 -0.00009 -0.00009 1.88997 A76 1.98014 -0.00035 0.00000 0.00023 0.00023 1.98037 A77 1.89187 0.00033 0.00000 -0.00045 -0.00045 1.89141 A78 1.88256 0.00015 0.00000 0.00074 0.00074 1.88330 A79 1.90582 -0.00015 0.00000 -0.00024 -0.00024 1.90559 A80 1.91730 -0.00006 0.00000 -0.00125 -0.00125 1.91605 A81 1.88363 0.00010 0.00000 0.00105 0.00105 1.88468 A82 1.88132 0.00728 0.00000 0.00322 0.00322 1.88454 A83 1.90144 -0.00159 0.00000 -0.00004 -0.00005 1.90138 A84 1.91021 -0.00321 0.00000 -0.00138 -0.00138 1.90884 A85 1.92527 0.00003 0.00000 0.00303 0.00303 1.92830 A86 1.91409 -0.00300 0.00000 -0.00365 -0.00364 1.91045 A87 1.93074 0.00062 0.00000 -0.00109 -0.00108 1.92965 A88 1.92391 0.00092 0.00000 -0.00108 -0.00108 1.92283 A89 1.90554 -0.00043 0.00000 0.00180 0.00180 1.90734 A90 1.92278 -0.00041 0.00000 -0.00163 -0.00164 1.92114 A91 1.86676 0.00023 0.00000 0.00282 0.00283 1.86959 A92 1.96994 -0.00075 0.00000 -0.00303 -0.00303 1.96691 A93 1.87249 0.00044 0.00000 0.00149 0.00149 1.87399 A94 1.92859 0.00046 0.00000 0.00100 0.00100 1.92959 A95 1.92954 0.00019 0.00000 0.00077 0.00077 1.93031 A96 1.94212 -0.00044 0.00000 -0.00127 -0.00127 1.94085 A97 1.88776 -0.00025 0.00000 -0.00058 -0.00058 1.88718 A98 1.88825 0.00000 0.00000 0.00054 0.00054 1.88879 A99 1.88590 0.00003 0.00000 -0.00048 -0.00048 1.88543 A100 1.94561 0.00024 0.00000 0.00110 0.00110 1.94671 A101 1.92154 0.00006 0.00000 0.00091 0.00091 1.92245 A102 1.94734 0.00003 0.00000 -0.00256 -0.00256 1.94478 A103 1.87239 -0.00004 0.00000 -0.00020 -0.00020 1.87219 A104 1.89655 -0.00008 0.00000 0.00043 0.00043 1.89698 A105 1.87758 -0.00023 0.00000 0.00038 0.00039 1.87796 A106 1.86425 -0.00001 0.00000 -0.00106 -0.00106 1.86319 A107 1.81371 0.00051 0.00000 0.00292 0.00291 1.81662 A108 1.94365 -0.00019 0.00000 0.00129 0.00130 1.94495 A109 2.01085 -0.00010 0.00000 -0.00161 -0.00160 2.00925 A110 1.91263 0.00009 0.00000 0.00041 0.00040 1.91303 A111 1.91649 -0.00028 0.00000 -0.00172 -0.00173 1.91476 A112 1.89542 0.00299 0.00000 0.00472 0.00473 1.90014 A113 1.86117 -0.00107 0.00000 0.00014 0.00012 1.86129 A114 1.91455 -0.00024 0.00000 -0.00127 -0.00127 1.91328 A115 1.96965 -0.00162 0.00000 -0.00153 -0.00153 1.96812 A116 1.92259 -0.00091 0.00000 -0.00174 -0.00174 1.92085 A117 1.89914 0.00085 0.00000 -0.00026 -0.00026 1.89887 A118 2.02978 0.00030 0.00000 -0.00104 -0.00104 2.02874 A119 1.96593 -0.00030 0.00000 -0.00106 -0.00106 1.96487 A120 1.97084 -0.00014 0.00000 0.00003 0.00003 1.97087 A121 1.76406 -0.00050 0.00000 -0.00034 -0.00035 1.76371 A122 1.85285 0.00029 0.00000 0.00134 0.00134 1.85419 A123 1.86168 0.00035 0.00000 0.00132 0.00132 1.86300 A124 1.93614 -0.00032 0.00000 -0.00311 -0.00310 1.93304 A125 1.91298 -0.00088 0.00000 -0.00057 -0.00056 1.91242 A126 1.90806 0.00014 0.00000 0.00046 0.00046 1.90852 A127 1.80978 0.00115 0.00000 0.00098 0.00096 1.81074 A128 1.96749 -0.00026 0.00000 0.00055 0.00055 1.96805 A129 1.92731 0.00017 0.00000 0.00168 0.00168 1.92899 A130 2.14716 -0.00138 0.00000 -0.00089 -0.00089 2.14628 A131 2.08179 0.00003 0.00000 0.00100 0.00099 2.08279 A132 2.05370 0.00135 0.00000 -0.00019 -0.00019 2.05351 A133 2.13885 -0.00034 0.00000 -0.00057 -0.00057 2.13828 A134 2.11692 0.00200 0.00000 0.00295 0.00294 2.11986 A135 2.02741 -0.00166 0.00000 -0.00237 -0.00238 2.02504 A136 2.07369 0.00034 0.00000 0.00083 0.00083 2.07452 A137 2.13171 -0.00014 0.00000 -0.00033 -0.00033 2.13138 A138 2.07774 -0.00019 0.00000 -0.00052 -0.00052 2.07723 A139 2.25535 0.00056 0.00000 -0.00041 -0.00041 2.25494 A140 1.83347 -0.00039 0.00000 0.00021 0.00021 1.83368 A141 2.19436 -0.00017 0.00000 0.00020 0.00020 2.19456 A142 2.31059 0.00013 0.00000 0.00004 0.00004 2.31064 A143 1.94266 -0.00046 0.00000 -0.00053 -0.00053 1.94213 A144 2.02992 0.00033 0.00000 0.00049 0.00049 2.03041 A145 1.98268 0.00071 0.00000 -0.00059 -0.00059 1.98209 A146 2.12279 -0.00088 0.00000 -0.00073 -0.00073 2.12206 A147 2.17766 0.00017 0.00000 0.00133 0.00133 2.17899 A148 2.24231 0.00021 0.00000 -0.00003 -0.00003 2.24229 A149 2.02044 -0.00015 0.00000 0.00002 0.00002 2.02045 A150 2.02042 -0.00006 0.00000 0.00002 0.00002 2.02044 D1 3.01349 0.00009 0.00000 0.00181 0.00181 3.01530 D2 0.93564 -0.00011 0.00000 0.00094 0.00094 0.93658 D3 -1.16326 0.00006 0.00000 0.00158 0.00158 -1.16168 D4 2.71898 0.00546 0.00000 -0.01875 -0.01875 2.70023 D5 0.84162 0.00020 0.00000 -0.02176 -0.02175 0.81986 D6 -1.41418 0.00261 0.00000 -0.01951 -0.01952 -1.43370 D7 -0.96209 -0.00296 0.00000 0.01862 0.01862 -0.94347 D8 0.90124 -0.00077 0.00000 0.02121 0.02121 0.92245 D9 -3.08708 -0.00077 0.00000 0.02395 0.02395 -3.06314 D10 -0.78093 0.00366 0.00000 -0.03372 -0.03372 -0.81466 D11 -2.62236 -0.00433 0.00000 -0.03901 -0.03901 -2.66137 D12 1.40765 -0.00156 0.00000 -0.04117 -0.04118 1.36647 D13 -2.50896 -0.00498 0.00000 0.02195 0.02194 -2.48701 D14 1.90557 -0.00238 0.00000 0.02585 0.02585 1.93142 D15 -0.31268 0.00071 0.00000 0.02836 0.02837 -0.28431 D16 2.79575 0.00541 0.00000 0.01772 0.01773 2.81348 D17 -1.56995 0.00244 0.00000 0.01252 0.01252 -1.55743 D18 0.65900 -0.00067 0.00000 0.00985 0.00985 0.66884 D19 -1.50899 0.00410 0.00000 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-1.50229 D38 2.80155 -0.00030 0.00000 -0.00786 -0.00786 2.79370 D39 0.68682 -0.00004 0.00000 -0.00987 -0.00987 0.67695 D40 -1.96027 0.00006 0.00000 0.01306 0.01306 -1.94722 D41 0.21438 0.00102 0.00000 0.01705 0.01705 0.23143 D42 2.26114 0.00045 0.00000 0.01468 0.01468 2.27582 D43 1.20383 0.00023 0.00000 -0.01707 -0.01707 1.18676 D44 -3.05493 -0.00044 0.00000 -0.01905 -0.01906 -3.07399 D45 -0.94460 -0.00030 0.00000 -0.01809 -0.01809 -0.96269 D46 -2.83960 -0.00041 0.00000 0.01115 0.01116 -2.82844 D47 -0.70624 -0.00028 0.00000 0.01029 0.01030 -0.69594 D48 1.35586 -0.00041 0.00000 0.01058 0.01059 1.36644 D49 2.54811 -0.00114 0.00000 -0.01204 -0.01204 2.53607 D50 0.42079 -0.00027 0.00000 -0.01294 -0.01294 0.40785 D51 -1.63301 -0.00055 0.00000 -0.01204 -0.01203 -1.64504 D52 -1.31131 -0.00033 0.00000 -0.00824 -0.00824 -1.31955 D53 2.85189 -0.00015 0.00000 -0.00777 -0.00777 2.84412 D54 0.81663 -0.00052 0.00000 -0.00916 -0.00916 0.80748 D55 1.75022 0.00015 0.00000 0.00992 0.00992 1.76014 D56 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-1.09699 D147 -1.10381 -0.00003 0.00000 0.00208 0.00208 -1.10174 D148 3.07202 -0.00007 0.00000 0.00251 0.00251 3.07454 D149 0.98860 -0.00000 0.00000 0.00292 0.00292 0.99152 D150 0.99086 0.00001 0.00000 0.00230 0.00230 0.99316 D151 -1.11648 -0.00003 0.00000 0.00274 0.00274 -1.11375 D152 3.08327 0.00004 0.00000 0.00315 0.00315 3.08642 D153 -2.95451 -0.00057 0.00000 -0.00732 -0.00732 -2.96183 D154 -0.90874 -0.00001 0.00000 -0.00345 -0.00345 -0.91220 D155 1.14332 0.00003 0.00000 -0.00152 -0.00153 1.14179 D156 -0.84235 -0.00048 0.00000 -0.00792 -0.00792 -0.85027 D157 1.20341 0.00008 0.00000 -0.00405 -0.00405 1.19936 D158 -3.02771 0.00012 0.00000 -0.00212 -0.00212 -3.02983 D159 1.22021 -0.00049 0.00000 -0.00753 -0.00753 1.21268 D160 -3.01722 0.00007 0.00000 -0.00366 -0.00366 -3.02087 D161 -0.96515 0.00012 0.00000 -0.00173 -0.00173 -0.96688 D162 1.02648 0.00217 0.00000 -0.00939 -0.00938 1.01709 D163 3.08617 0.00183 0.00000 -0.00705 -0.00705 3.07911 D164 -1.07060 0.00115 0.00000 -0.00971 -0.00971 -1.08031 D165 -1.04763 -0.00029 0.00000 -0.01301 -0.01300 -1.06063 D166 1.01206 -0.00064 0.00000 -0.01066 -0.01067 1.00138 D167 3.13847 -0.00131 0.00000 -0.01333 -0.01333 3.12515 D168 3.10482 0.00089 0.00000 -0.01122 -0.01121 3.09360 D169 -1.11868 0.00055 0.00000 -0.00888 -0.00889 -1.12756 D170 1.00774 -0.00013 0.00000 -0.01154 -0.01154 0.99620 D171 0.76287 0.00006 0.00000 -0.01322 -0.01322 0.74965 D172 -2.38058 0.00005 0.00000 -0.00749 -0.00749 -2.38807 D173 -1.30679 -0.00007 0.00000 -0.01644 -0.01645 -1.32324 D174 1.83295 -0.00008 0.00000 -0.01071 -0.01071 1.82223 D175 2.92111 -0.00033 0.00000 -0.01835 -0.01835 2.90276 D176 -0.22234 -0.00034 0.00000 -0.01262 -0.01261 -0.23496 D177 2.82538 -0.00044 0.00000 -0.00626 -0.00627 2.81912 D178 0.69099 0.00013 0.00000 -0.00414 -0.00414 0.68685 D179 -1.24912 -0.00016 0.00000 -0.00587 -0.00587 -1.25499 D180 -1.42464 -0.00017 0.00000 -0.00648 -0.00648 -1.43112 D181 2.72415 0.00039 0.00000 -0.00436 -0.00436 2.71979 D182 0.78405 0.00011 0.00000 -0.00609 -0.00609 0.77795 D183 0.74464 -0.00036 0.00000 -0.00855 -0.00855 0.73609 D184 -1.38976 0.00021 0.00000 -0.00643 -0.00643 -1.39619 D185 2.95332 -0.00008 0.00000 -0.00816 -0.00816 2.94516 D186 -2.01763 0.00067 0.00000 0.01133 0.01134 -2.00629 D187 0.03450 0.00013 0.00000 0.00974 0.00975 0.04424 D188 2.11913 0.00091 0.00000 0.01265 0.01265 2.13178 D189 2.18590 -0.00139 0.00000 0.00633 0.00633 2.19223 D190 -2.04516 -0.00193 0.00000 0.00474 0.00474 -2.04042 D191 0.03948 -0.00114 0.00000 0.00764 0.00764 0.04712 D192 0.04631 0.00025 0.00000 0.00977 0.00977 0.05608 D193 2.09844 -0.00029 0.00000 0.00818 0.00818 2.10662 D194 -2.10011 0.00049 0.00000 0.01109 0.01108 -2.08903 D195 -0.53404 -0.00029 0.00000 -0.00445 -0.00445 -0.53848 D196 -2.60223 -0.00012 0.00000 -0.00110 -0.00110 -2.60332 D197 1.56904 -0.00057 0.00000 -0.00317 -0.00317 1.56587 D198 1.64418 -0.00041 0.00000 -0.00648 -0.00648 1.63770 D199 -0.42401 -0.00024 0.00000 -0.00313 -0.00313 -0.42714 D200 -2.53592 -0.00069 0.00000 -0.00520 -0.00520 -2.54113 D201 -2.70568 -0.00017 0.00000 -0.00473 -0.00473 -2.71041 D202 1.50931 -0.00000 0.00000 -0.00138 -0.00138 1.50793 D203 -0.60261 -0.00045 0.00000 -0.00345 -0.00345 -0.60606 D204 0.02323 -0.00000 0.00000 0.00008 0.00008 0.02331 D205 -3.12487 -0.00006 0.00000 0.00107 0.00107 -3.12380 D206 -3.12849 0.00004 0.00000 -0.00121 -0.00121 -3.12969 D207 0.00660 -0.00002 0.00000 -0.00022 -0.00022 0.00638 D208 -0.00619 -0.00004 0.00000 0.00244 0.00244 -0.00374 D209 3.14057 0.00001 0.00000 0.00166 0.00166 -3.14096 D210 3.13194 -0.00005 0.00000 0.00293 0.00293 3.13487 D211 -0.00449 -0.00000 0.00000 0.00215 0.00215 -0.00234 Item Value Threshold Converged? Maximum Force 0.013586 0.002500 NO RMS Force 0.001442 0.001667 YES Maximum Displacement 0.518510 0.010000 NO RMS Displacement 0.114241 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H36N7O16P3S)] Deg. of freedom 246 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 12.934559 0.940274 -0.385232 2 15 0 -0.498189 -4.249221 -1.085367 3 15 0 -3.256804 -3.426583 -0.880461 4 15 0 -7.860314 0.557307 1.401085 5 8 0 -1.849999 -3.812679 -0.204066 6 8 0 0.674553 -3.859017 -0.087580 7 8 0 -3.730445 -2.255411 0.078518 8 8 0 -6.525075 1.413233 1.145791 9 8 0 -0.431107 -3.127286 -2.227658 10 8 0 -4.270096 -4.614376 -0.518217 11 8 0 -8.425764 1.222202 2.752751 12 8 0 -8.850740 1.135170 0.269103 13 8 0 1.311828 0.143944 0.817465 14 8 0 -5.352350 3.426531 -0.132148 15 8 0 -3.369575 0.471292 0.402536 16 8 0 -0.523872 -5.665046 -1.482140 17 8 0 -3.133955 -3.122753 -2.334795 18 8 0 -7.695570 -0.916084 1.422306 19 8 0 3.764963 0.993530 0.460053 20 8 0 8.858287 0.167469 1.998511 21 7 0 4.672205 -0.443823 1.967552 22 7 0 8.847931 0.947550 -0.137532 23 7 0 1.086012 5.114215 -1.778673 24 7 0 -2.259396 2.441513 -0.038864 25 7 0 -0.039133 2.612355 -0.415831 26 7 0 -1.106015 5.886997 -1.814576 27 7 0 -2.967061 4.611799 -0.965288 28 6 0 2.279423 -2.078154 0.446595 29 6 0 2.311880 -0.740761 1.267155 30 6 0 11.220825 0.253242 -0.359445 31 6 0 0.805227 -2.530265 0.489340 32 6 0 10.232615 1.399436 -0.107646 33 6 0 5.989165 0.186705 1.973881 34 6 0 -4.751773 -1.331320 -0.375175 35 6 0 6.833473 -0.149169 0.737179 36 6 0 2.705763 -1.832338 -1.010879 37 6 0 3.162574 -3.154195 1.103603 38 6 0 -3.496345 1.879145 0.481574 39 6 0 -4.684964 -0.094305 0.498587 40 6 0 -4.761309 2.190603 -0.352399 41 6 0 -5.679504 1.012983 0.050526 42 6 0 3.662227 0.004338 1.188890 43 6 0 8.269721 0.329682 0.934407 44 6 0 -0.219999 4.924031 -1.488767 45 6 0 -2.063697 3.667735 -0.645231 46 6 0 -0.686717 3.746322 -0.869416 47 6 0 -0.999692 1.869904 0.078559 48 6 0 -2.398224 5.678948 -1.541767 49 1 0 13.573801 -0.246965 -0.445198 50 1 0 -1.328297 -2.999659 -2.631597 51 1 0 -4.211132 -5.342690 -1.161708 52 1 0 -8.159120 0.697891 3.526159 53 1 0 -9.570228 0.506097 0.092438 54 1 0 1.763927 0.899325 0.382530 55 1 0 -4.708992 4.091425 -0.481021 56 1 0 4.526158 -1.273774 2.523653 57 1 0 8.330628 1.012630 -1.001984 58 1 0 1.379456 6.010058 -2.137481 59 1 0 1.774442 4.449297 -1.460263 60 1 0 2.108893 -0.987420 2.321618 61 1 0 11.127372 -0.478046 0.446340 62 1 0 11.003750 -0.231007 -1.316273 63 1 0 0.447117 -2.609126 1.521285 64 1 0 0.178831 -1.821054 -0.050227 65 1 0 10.349541 2.183368 -0.862693 66 1 0 10.423655 1.838487 0.875109 67 1 0 6.521271 -0.137137 2.870119 68 1 0 5.843517 1.269552 2.040053 69 1 0 -4.557696 -1.072675 -1.420540 70 1 0 -5.735203 -1.798095 -0.271237 71 1 0 6.870912 -1.240035 0.608632 72 1 0 6.368047 0.269939 -0.160623 73 1 0 2.921742 -3.278700 2.169006 74 1 0 2.130557 -1.009828 -1.445829 75 1 0 2.534254 -2.725758 -1.617826 76 1 0 3.769394 -1.577958 -1.075024 77 1 0 3.001354 -4.120671 0.619442 78 1 0 4.225593 -2.910617 1.010459 79 1 0 -3.645233 2.212022 1.520266 80 1 0 -4.896850 -0.358577 1.541216 81 1 0 -4.482480 2.029558 -1.407642 82 1 0 -6.302375 0.705647 -0.794782 83 1 0 -0.858832 0.899668 0.531093 84 1 0 -3.075584 6.482503 -1.821007 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0710291 0.0201504 0.0167887 808 basis functions, 1584 primitive gaussians, 808 cartesian basis functions 200 alpha electrons 200 beta electrons nuclear repulsion energy 7465.2237439256 Hartrees. NAtoms= 84 NActive= 84 NUniq= 84 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) (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) (A) (A) (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= 9.98D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -3831.28859785 A.U. after 11 cycles Convg = 0.8835D-08 -V/T = 2.0071 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002549858 RMS 0.000483035 Step number 52 out of a maximum of 457 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 7.61D-01 RLast= 2.20D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00027 0.00218 0.00235 0.00240 0.00257 Eigenvalues --- 0.00289 0.00339 0.00346 0.00367 0.00494 Eigenvalues --- 0.00584 0.00626 0.00789 0.00975 0.01222 Eigenvalues --- 0.01501 0.01660 0.01795 0.01872 0.01951 Eigenvalues --- 0.02106 0.02134 0.02190 0.02221 0.02226 Eigenvalues --- 0.02329 0.02371 0.02385 0.02459 0.02510 Eigenvalues --- 0.02634 0.02690 0.02850 0.02889 0.02934 Eigenvalues --- 0.03043 0.03064 0.03169 0.03334 0.03550 Eigenvalues --- 0.03996 0.04130 0.04351 0.04440 0.04493 Eigenvalues --- 0.04571 0.04613 0.04777 0.04946 0.05078 Eigenvalues --- 0.05142 0.05209 0.05234 0.05349 0.05378 Eigenvalues --- 0.05403 0.05430 0.05468 0.05482 0.05514 Eigenvalues --- 0.05534 0.05564 0.05566 0.05600 0.05647 Eigenvalues --- 0.05679 0.05764 0.05786 0.05791 0.05882 Eigenvalues --- 0.05953 0.06131 0.06506 0.06673 0.06872 Eigenvalues --- 0.07501 0.07646 0.08324 0.09155 0.09239 Eigenvalues --- 0.09459 0.09776 0.09958 0.10799 0.10908 Eigenvalues --- 0.11273 0.11724 0.12018 0.12911 0.12960 Eigenvalues --- 0.13316 0.13555 0.13708 0.13757 0.14130 Eigenvalues --- 0.14219 0.14325 0.14462 0.14559 0.15249 Eigenvalues --- 0.15576 0.15743 0.15834 0.15957 0.15968 Eigenvalues --- 0.15989 0.16000 0.16001 0.16004 0.16013 Eigenvalues --- 0.16017 0.16028 0.16041 0.16064 0.16097 Eigenvalues --- 0.16143 0.16200 0.16265 0.16472 0.16538 Eigenvalues --- 0.17104 0.17171 0.17898 0.17957 0.18623 Eigenvalues --- 0.19616 0.19885 0.20458 0.20815 0.21111 Eigenvalues --- 0.21667 0.21755 0.21787 0.21907 0.21932 Eigenvalues --- 0.22071 0.22161 0.22306 0.22387 0.22711 Eigenvalues --- 0.22952 0.23165 0.23337 0.23998 0.24211 Eigenvalues --- 0.24608 0.24892 0.25005 0.25015 0.25241 Eigenvalues --- 0.25337 0.25493 0.25575 0.25842 0.26030 Eigenvalues --- 0.26117 0.26347 0.26538 0.26950 0.27032 Eigenvalues --- 0.27550 0.27791 0.27884 0.28055 0.29637 Eigenvalues --- 0.30213 0.33616 0.33868 0.33956 0.33988 Eigenvalues --- 0.34139 0.34190 0.34224 0.34243 0.34300 Eigenvalues --- 0.34314 0.34334 0.34437 0.34457 0.34497 Eigenvalues --- 0.34505 0.34546 0.34576 0.34597 0.34669 Eigenvalues --- 0.34677 0.34745 0.34975 0.35213 0.36109 Eigenvalues --- 0.37077 0.37545 0.38812 0.39071 0.39486 Eigenvalues --- 0.41068 0.41264 0.41628 0.43163 0.43314 Eigenvalues --- 0.44305 0.44417 0.45955 0.47660 0.48335 Eigenvalues --- 0.50140 0.50624 0.50761 0.51324 0.51603 Eigenvalues --- 0.51853 0.52794 0.53110 0.53487 0.55335 Eigenvalues --- 0.55669 0.56456 0.59354 0.61045 0.61111 Eigenvalues --- 0.61544 0.62349 0.63998 0.64783 0.66039 Eigenvalues --- 0.70147 0.70948 0.76652 0.77010 0.77324 Eigenvalues --- 0.78114 0.81289 0.87153 0.90728 0.93575 Eigenvalues --- 0.93997 0.94906 0.97479 0.98865 0.99161 Eigenvalues --- 1.00251 1.00773 1.01373 1.02870 1.07558 Eigenvalues --- 3.654121000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.19094 0.21375 -0.40470 Cosine: 0.920 > 0.840 Length: 1.127 GDIIS step was calculated using 3 of the last 51 vectors. Iteration 1 RMS(Cart)= 0.35234655 RMS(Int)= 0.01105776 Iteration 2 RMS(Cart)= 0.13774128 RMS(Int)= 0.00073127 Iteration 3 RMS(Cart)= 0.00331273 RMS(Int)= 0.00006584 Iteration 4 RMS(Cart)= 0.00000147 RMS(Int)= 0.00006584 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006584 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.48938 0.00015 -0.00031 -0.00017 -0.00048 3.48890 R2 2.55061 -0.00010 0.00010 -0.00023 -0.00014 2.55048 R3 3.15910 0.00255 -0.00276 -0.00406 -0.00681 3.15228 R4 3.00173 -0.00162 0.00104 0.00264 0.00368 3.00541 R5 3.02832 -0.00208 0.00141 0.00198 0.00339 3.03171 R6 2.77902 0.00045 0.00047 0.00150 0.00197 2.78099 R7 3.03869 0.00235 -0.00109 -0.00086 -0.00194 3.03675 R8 2.99724 0.00151 -0.00131 0.00006 -0.00125 2.99599 R9 3.02877 0.00171 -0.00200 -0.00256 -0.00455 3.02422 R10 2.81721 -0.00006 0.00031 -0.00021 0.00010 2.81731 R11 3.03573 -0.00117 0.00195 0.00347 0.00542 3.04115 R12 3.04053 -0.00070 0.00069 0.00137 0.00206 3.04259 R13 3.04489 -0.00070 0.00003 -0.00011 -0.00008 3.04481 R14 2.80194 -0.00010 -0.00006 -0.00037 -0.00043 2.80152 R15 2.74856 -0.00035 0.00047 0.00195 0.00242 2.75098 R16 2.74036 -0.00015 0.00064 0.00178 0.00241 2.74277 R17 2.72199 -0.00068 -0.00050 -0.00134 -0.00184 2.72015 R18 1.87493 -0.00095 0.00032 -0.00173 -0.00141 1.87352 R19 1.83994 -0.00022 0.00015 0.00004 0.00019 1.84013 R20 1.83621 0.00008 0.00002 0.00012 0.00014 1.83635 R21 1.83664 0.00011 -0.00004 0.00001 -0.00003 1.83662 R22 2.66245 -0.00033 -0.00175 -0.00482 -0.00658 2.65588 R23 1.85556 -0.00096 0.00046 0.00049 0.00094 1.85650 R24 2.62213 -0.00009 0.00071 0.00220 0.00291 2.62504 R25 1.86854 -0.00088 0.00013 -0.00055 -0.00042 1.86813 R26 2.67539 -0.00043 -0.00087 -0.00235 -0.00321 2.67218 R27 2.71185 -0.00008 -0.00086 -0.00226 -0.00310 2.70875 R28 2.33001 -0.00126 0.00008 -0.00075 -0.00067 2.32934 R29 2.31832 0.00060 0.00010 0.00053 0.00063 2.31895 R30 2.75925 0.00002 -0.00031 -0.00042 -0.00073 2.75852 R31 2.55443 0.00250 -0.00048 0.00284 0.00236 2.55679 R32 1.90797 0.00010 -0.00008 0.00039 0.00031 1.90828 R33 2.75307 0.00004 0.00018 0.00044 0.00062 2.75368 R34 2.58080 -0.00024 -0.00013 0.00002 -0.00011 2.58069 R35 1.90770 0.00036 -0.00028 -0.00004 -0.00031 1.90739 R36 2.55350 -0.00018 -0.00047 -0.00124 -0.00172 2.55178 R37 1.90608 0.00008 -0.00019 -0.00036 -0.00055 1.90553 R38 1.90613 0.00011 -0.00009 0.00016 0.00006 1.90619 R39 2.74964 0.00098 -0.00043 0.00057 0.00014 2.74977 R40 2.61138 0.00003 -0.00027 -0.00072 -0.00096 2.61042 R41 2.62351 -0.00114 -0.00070 -0.00421 -0.00489 2.61862 R42 2.61233 -0.00003 0.00009 0.00003 0.00009 2.61242 R43 2.47715 0.00005 0.00015 0.00064 0.00079 2.47793 R44 2.54831 -0.00015 0.00023 0.00040 0.00063 2.54894 R45 2.52652 -0.00004 0.00017 0.00052 0.00069 2.52722 R46 2.54220 0.00022 -0.00039 -0.00066 -0.00106 2.54114 R47 2.53161 -0.00009 0.00030 0.00065 0.00095 2.53255 R48 2.96572 0.00002 0.00022 0.00141 0.00163 2.96735 R49 2.91501 -0.00070 0.00084 0.00283 0.00367 2.91868 R50 2.90700 -0.00027 0.00002 0.00000 0.00002 2.90702 R51 2.90888 0.00012 0.00003 -0.00041 -0.00038 2.90850 R52 2.91823 -0.00051 0.00084 0.00081 0.00165 2.91988 R53 2.08208 0.00009 0.00051 0.00101 0.00151 2.08359 R54 2.89919 -0.00011 0.00013 -0.00002 0.00011 2.89930 R55 2.06388 0.00001 -0.00001 -0.00004 -0.00006 2.06382 R56 2.06762 0.00007 -0.00009 0.00005 -0.00005 2.06757 R57 2.06955 0.00004 -0.00026 -0.00132 -0.00158 2.06797 R58 2.05840 -0.00002 -0.00018 -0.00067 -0.00085 2.05755 R59 2.06864 0.00009 0.00000 0.00021 0.00022 2.06886 R60 2.06583 -0.00004 -0.00008 -0.00027 -0.00035 2.06548 R61 2.90004 0.00067 0.00011 0.00415 0.00426 2.90430 R62 2.06253 0.00006 0.00009 0.00011 0.00020 2.06273 R63 2.06849 -0.00034 0.00004 -0.00113 -0.00108 2.06741 R64 2.86475 0.00018 -0.00004 0.00082 0.00078 2.86553 R65 2.06780 0.00010 -0.00029 -0.00041 -0.00071 2.06710 R66 2.06648 0.00020 -0.00044 -0.00047 -0.00090 2.06558 R67 2.88516 0.00049 -0.00043 -0.00028 -0.00071 2.88446 R68 2.07691 -0.00047 0.00028 -0.00107 -0.00079 2.07611 R69 2.06864 -0.00001 0.00023 0.00046 0.00069 2.06933 R70 2.06713 0.00014 -0.00041 -0.00077 -0.00118 2.06594 R71 2.06664 0.00018 -0.00017 -0.00039 -0.00056 2.06608 R72 2.07021 -0.00001 0.00005 0.00036 0.00041 2.07062 R73 2.07748 -0.00017 0.00020 0.00002 0.00022 2.07771 R74 2.06532 0.00003 -0.00001 -0.00001 -0.00002 2.06530 R75 2.06838 0.00004 -0.00007 0.00029 0.00022 2.06859 R76 2.92307 -0.00057 0.00079 -0.00153 -0.00075 2.92232 R77 2.08029 -0.00011 0.00013 -0.00019 -0.00006 2.08023 R78 2.93727 0.00018 0.00118 0.00317 0.00436 2.94162 R79 2.07165 -0.00037 0.00046 0.00042 0.00088 2.07253 R80 2.92280 -0.00057 0.00206 0.00189 0.00394 2.92674 R81 2.08489 0.00004 -0.00041 -0.00069 -0.00110 2.08379 R82 2.06748 0.00002 0.00005 0.00004 0.00009 2.06757 R83 2.66473 0.00016 -0.00013 -0.00027 -0.00041 2.66432 R84 2.64056 0.00037 -0.00020 -0.00031 -0.00052 2.64004 R85 2.04054 -0.00042 -0.00042 -0.00150 -0.00192 2.03862 R86 2.05494 0.00003 -0.00011 -0.00028 -0.00040 2.05454 A1 1.68393 -0.00006 0.00006 -0.00079 -0.00072 1.68321 A2 1.77390 0.00097 0.00322 0.00892 0.01214 1.78605 A3 1.79960 -0.00063 -0.00039 -0.00352 -0.00393 1.79567 A4 1.96008 -0.00026 -0.00095 -0.00593 -0.00692 1.95315 A5 1.81818 -0.00072 -0.00182 0.00089 -0.00092 1.81725 A6 2.00300 0.00010 0.00097 0.00172 0.00269 2.00570 A7 2.07424 0.00054 -0.00058 -0.00078 -0.00140 2.07285 A8 1.75608 0.00038 0.00085 0.00737 0.00822 1.76430 A9 1.85469 0.00065 -0.00013 -0.00303 -0.00316 1.85153 A10 1.96838 -0.00046 -0.00073 -0.00115 -0.00188 1.96650 A11 1.79444 -0.00035 0.00027 -0.00175 -0.00148 1.79296 A12 2.05325 0.00010 -0.00028 -0.00101 -0.00129 2.05196 A13 2.00823 -0.00020 0.00016 0.00010 0.00025 2.00848 A14 1.77770 0.00023 -0.00070 -0.00084 -0.00153 1.77616 A15 1.78051 -0.00045 0.00215 0.00287 0.00502 1.78553 A16 2.02570 0.00007 -0.00112 -0.00223 -0.00334 2.02236 A17 1.79872 0.00006 -0.00128 -0.00239 -0.00366 1.79507 A18 2.02379 0.00008 0.00100 0.00240 0.00340 2.02719 A19 2.02053 -0.00001 -0.00003 0.00011 0.00008 2.02061 A20 2.15125 -0.00027 -0.00936 -0.02551 -0.03488 2.11637 A21 2.14112 -0.00131 0.00340 0.01266 0.01606 2.15718 A22 2.08484 0.00052 0.00002 0.00223 0.00225 2.08710 A23 2.04960 0.00035 -0.00116 -0.00316 -0.00432 2.04528 A24 1.92028 -0.00007 -0.00268 -0.00431 -0.00699 1.91329 A25 1.94625 0.00012 0.00042 0.00100 0.00143 1.94768 A26 1.92755 0.00024 0.00028 0.00166 0.00194 1.92950 A27 1.92902 0.00026 -0.00120 -0.00086 -0.00205 1.92696 A28 1.87301 -0.00018 0.00669 0.01945 0.02614 1.89915 A29 1.83982 -0.00033 0.00054 0.00138 0.00192 1.84174 A30 1.88191 0.00053 0.00033 0.00187 0.00218 1.88409 A31 2.13321 -0.00022 0.00100 0.00137 0.00174 2.13495 A32 2.07493 -0.00015 -0.00071 -0.00172 -0.00307 2.07186 A33 2.07342 0.00039 -0.00117 -0.00126 -0.00305 2.07037 A34 2.12543 0.00069 -0.00092 0.00006 -0.00099 2.12444 A35 2.07672 -0.00041 0.00019 -0.00074 -0.00068 2.07604 A36 2.07639 -0.00026 -0.00014 -0.00063 -0.00089 2.07550 A37 2.07432 0.00005 0.00101 0.00176 0.00238 2.07669 A38 2.09341 -0.00006 0.00128 0.00195 0.00284 2.09625 A39 2.09347 -0.00002 0.00128 0.00227 0.00315 2.09662 A40 2.23992 0.00196 -0.00109 0.00185 0.00061 2.24053 A41 2.19196 -0.00186 0.00152 -0.00181 -0.00044 2.19152 A42 1.84831 -0.00011 0.00045 0.00096 0.00134 1.84965 A43 1.81841 -0.00050 0.00038 0.00025 0.00062 1.81902 A44 2.06532 0.00006 0.00021 0.00063 0.00084 2.06616 A45 1.95655 -0.00011 -0.00031 -0.00147 -0.00177 1.95478 A46 1.82869 -0.00051 -0.00044 0.00002 -0.00042 1.82827 A47 1.93207 0.00028 -0.00170 -0.00074 -0.00245 1.92963 A48 1.93979 0.00041 0.00077 -0.00127 -0.00050 1.93928 A49 1.91554 -0.00020 0.00105 0.00372 0.00477 1.92031 A50 1.90879 0.00048 -0.00056 0.00263 0.00206 1.91085 A51 1.93594 -0.00045 0.00084 -0.00395 -0.00313 1.93281 A52 1.93216 -0.00040 -0.00128 -0.00257 -0.00390 1.92826 A53 1.87709 -0.00097 0.00327 0.00656 0.00984 1.88692 A54 1.89154 0.00012 0.00099 -0.00141 -0.00039 1.89115 A55 1.98532 0.00147 0.00042 0.00319 0.00359 1.98892 A56 1.88158 -0.00033 -0.00009 0.00049 0.00039 1.88198 A57 1.89402 0.00007 -0.00335 -0.00663 -0.00997 1.88405 A58 1.89877 -0.00005 -0.00000 -0.00010 -0.00011 1.89867 A59 1.91649 -0.00005 -0.00014 -0.00136 -0.00150 1.91499 A60 1.91409 -0.00003 0.00027 0.00018 0.00045 1.91454 A61 1.90079 0.00016 0.00011 0.00137 0.00149 1.90228 A62 1.92452 0.00004 -0.00057 -0.00015 -0.00071 1.92380 A63 1.90909 -0.00007 0.00032 0.00005 0.00037 1.90947 A64 1.92051 -0.00002 0.00456 0.01446 0.01894 1.93944 A65 1.85313 0.00043 -0.00520 -0.01317 -0.01830 1.83482 A66 1.92481 -0.00040 0.00265 0.00258 0.00503 1.92985 A67 1.93876 0.00041 -0.00033 -0.00541 -0.00566 1.93310 A68 1.92306 -0.00047 -0.00091 0.00371 0.00263 1.92569 A69 1.90244 0.00008 -0.00084 -0.00284 -0.00367 1.89877 A70 1.95747 0.00034 -0.00004 0.00265 0.00261 1.96009 A71 1.88546 -0.00004 -0.00080 -0.00168 -0.00248 1.88298 A72 1.88506 -0.00017 0.00066 -0.00013 0.00053 1.88559 A73 1.93159 -0.00020 -0.00009 -0.00072 -0.00081 1.93078 A74 1.91244 0.00000 0.00035 0.00006 0.00040 1.91284 A75 1.88997 0.00007 -0.00007 -0.00028 -0.00035 1.88962 A76 1.98037 -0.00063 0.00179 0.00214 0.00394 1.98430 A77 1.89141 0.00045 -0.00090 -0.00022 -0.00112 1.89029 A78 1.88330 0.00019 -0.00144 -0.00226 -0.00369 1.87961 A79 1.90559 -0.00000 -0.00063 -0.00074 -0.00137 1.90422 A80 1.91605 0.00001 0.00045 -0.00149 -0.00104 1.91501 A81 1.88468 0.00000 0.00068 0.00265 0.00333 1.88801 A82 1.88454 -0.00049 0.00071 0.00201 0.00271 1.88726 A83 1.90138 -0.00021 -0.00032 -0.00025 -0.00056 1.90082 A84 1.90884 0.00034 0.00056 -0.00100 -0.00046 1.90838 A85 1.92830 0.00079 -0.00364 0.00004 -0.00359 1.92472 A86 1.91045 -0.00033 0.00277 0.00030 0.00306 1.91351 A87 1.92965 -0.00011 -0.00004 -0.00105 -0.00109 1.92856 A88 1.92283 0.00103 0.00002 -0.00115 -0.00113 1.92170 A89 1.90734 -0.00053 0.00011 0.00143 0.00154 1.90888 A90 1.92114 -0.00042 0.00163 -0.00135 0.00027 1.92141 A91 1.86959 0.00022 -0.00273 0.00226 -0.00047 1.86912 A92 1.96691 -0.00070 0.00199 -0.00302 -0.00103 1.96587 A93 1.87399 0.00040 -0.00120 0.00215 0.00095 1.87493 A94 1.92959 0.00035 -0.00089 0.00079 -0.00010 1.92949 A95 1.93031 -0.00029 0.00158 0.00357 0.00516 1.93547 A96 1.94085 -0.00006 -0.00085 -0.00344 -0.00429 1.93656 A97 1.88718 -0.00002 -0.00052 -0.00234 -0.00286 1.88432 A98 1.88879 -0.00012 0.00049 0.00154 0.00202 1.89081 A99 1.88543 0.00013 0.00019 -0.00016 0.00004 1.88546 A100 1.94671 0.00015 -0.00009 0.00205 0.00196 1.94867 A101 1.92245 -0.00000 0.00016 0.00224 0.00240 1.92485 A102 1.94478 0.00018 -0.00012 -0.00420 -0.00431 1.94046 A103 1.87219 -0.00002 -0.00036 0.00004 -0.00033 1.87186 A104 1.89698 -0.00012 0.00044 0.00110 0.00154 1.89852 A105 1.87796 -0.00020 -0.00003 -0.00119 -0.00122 1.87674 A106 1.86319 -0.00020 -0.00189 -0.00318 -0.00506 1.85813 A107 1.81662 -0.00017 0.00130 0.00305 0.00432 1.82095 A108 1.94495 0.00004 0.00139 0.00258 0.00398 1.94892 A109 2.00925 0.00108 -0.00094 -0.00009 -0.00101 2.00824 A110 1.91303 -0.00033 0.00029 0.00124 0.00153 1.91456 A111 1.91476 -0.00041 -0.00006 -0.00335 -0.00343 1.91134 A112 1.90014 0.00101 -0.00353 0.00070 -0.00283 1.89732 A113 1.86129 -0.00067 0.00050 -0.00088 -0.00040 1.86089 A114 1.91328 -0.00022 0.00014 -0.00128 -0.00113 1.91215 A115 1.96812 0.00016 -0.00069 -0.00009 -0.00078 1.96734 A116 1.92085 -0.00099 0.00563 0.00362 0.00925 1.93010 A117 1.89887 0.00072 -0.00221 -0.00228 -0.00448 1.89439 A118 2.02874 0.00023 -0.00316 -0.00405 -0.00720 2.02154 A119 1.96487 -0.00044 0.00094 0.00034 0.00130 1.96617 A120 1.97087 -0.00000 -0.00028 -0.00070 -0.00098 1.96989 A121 1.76371 0.00011 0.00119 -0.00034 0.00079 1.76450 A122 1.85419 0.00004 0.00125 0.00306 0.00431 1.85849 A123 1.86300 0.00008 0.00046 0.00229 0.00274 1.86574 A124 1.93304 0.00002 0.00016 -0.00379 -0.00361 1.92943 A125 1.91242 -0.00028 0.00224 0.00166 0.00391 1.91633 A126 1.90852 -0.00009 0.00202 0.00215 0.00415 1.91267 A127 1.81074 0.00024 -0.00002 0.00052 0.00046 1.81120 A128 1.96805 0.00004 -0.00278 -0.00110 -0.00388 1.96417 A129 1.92899 0.00008 -0.00162 0.00051 -0.00110 1.92789 A130 2.14628 -0.00097 0.00087 -0.00078 0.00006 2.14633 A131 2.08279 -0.00078 0.00195 0.00480 0.00672 2.08950 A132 2.05351 0.00176 -0.00294 -0.00423 -0.00720 2.04630 A133 2.13828 -0.00021 -0.00008 -0.00099 -0.00109 2.13719 A134 2.11986 0.00148 -0.00163 0.00236 0.00071 2.12058 A135 2.02504 -0.00127 0.00170 -0.00140 0.00029 2.02532 A136 2.07452 -0.00004 0.00047 0.00197 0.00244 2.07696 A137 2.13138 0.00002 0.00001 -0.00043 -0.00042 2.13096 A138 2.07723 0.00003 -0.00047 -0.00152 -0.00200 2.07523 A139 2.25494 0.00013 -0.00040 -0.00126 -0.00167 2.25327 A140 1.83368 -0.00013 0.00007 0.00020 0.00030 1.83397 A141 2.19456 -0.00001 0.00033 0.00106 0.00138 2.19594 A142 2.31064 0.00011 0.00015 0.00043 0.00059 2.31122 A143 1.94213 0.00001 -0.00042 -0.00127 -0.00170 1.94043 A144 2.03041 -0.00012 0.00027 0.00084 0.00112 2.03153 A145 1.98209 0.00072 -0.00046 -0.00007 -0.00050 1.98159 A146 2.12206 -0.00053 0.00019 -0.00107 -0.00090 2.12116 A147 2.17899 -0.00020 0.00029 0.00117 0.00144 2.18043 A148 2.24229 0.00016 -0.00003 0.00047 0.00042 2.24271 A149 2.02045 -0.00013 0.00004 -0.00030 -0.00029 2.02016 A150 2.02044 -0.00003 -0.00001 -0.00012 -0.00016 2.02028 D1 3.01530 0.00006 -0.00617 -0.00789 -0.01406 3.00124 D2 0.93658 -0.00007 -0.00622 -0.00870 -0.01492 0.92167 D3 -1.16168 0.00007 -0.00670 -0.00803 -0.01472 -1.17640 D4 2.70023 -0.00054 0.04022 0.08575 0.12598 2.82621 D5 0.81986 0.00011 0.04127 0.08306 0.12436 0.94422 D6 -1.43370 0.00005 0.04290 0.09033 0.13320 -1.30050 D7 -0.94347 0.00086 0.00288 0.01360 0.01651 -0.92696 D8 0.92245 0.00029 0.00299 0.01300 0.01599 0.93844 D9 -3.06314 0.00049 0.00141 0.01399 0.01538 -3.04776 D10 -0.81466 0.00015 -0.01898 -0.06194 -0.08093 -0.89558 D11 -2.66137 -0.00046 -0.02176 -0.07068 -0.09243 -2.75380 D12 1.36647 -0.00037 -0.02097 -0.07326 -0.09422 1.27225 D13 -2.48701 -0.00034 -0.04740 -0.09639 -0.14379 -2.63080 D14 1.93142 -0.00029 -0.04795 -0.09630 -0.14425 1.78717 D15 -0.28431 -0.00021 -0.04756 -0.09339 -0.14095 -0.42527 D16 2.81348 -0.00124 -0.03786 -0.07946 -0.11732 2.69616 D17 -1.55743 -0.00053 -0.03767 -0.08090 -0.11857 -1.67600 D18 0.66884 -0.00101 -0.03743 -0.08293 -0.12036 0.54849 D19 -1.50660 0.00050 0.00719 0.02159 0.02878 -1.47782 D20 2.93948 0.00000 0.00621 0.01517 0.02138 2.96086 D21 0.68503 0.00028 0.00625 0.01779 0.02404 0.70907 D22 3.05368 0.00008 0.00250 0.01043 0.01293 3.06661 D23 -1.37415 0.00008 0.00155 0.00846 0.01002 -1.36413 D24 0.83876 -0.00024 0.00247 0.00940 0.01187 0.85063 D25 -1.69561 -0.00024 0.01889 0.03844 0.05733 -1.63827 D26 2.74645 0.00016 0.01717 0.03631 0.05348 2.79992 D27 0.52055 0.00008 0.01756 0.03646 0.05401 0.57457 D28 2.78474 -0.00005 -0.00913 -0.01415 -0.02327 2.76147 D29 -1.65947 0.00008 -0.00959 -0.01486 -0.02446 -1.68393 D30 0.56848 0.00022 -0.00933 -0.01357 -0.02290 0.54558 D31 -2.38527 0.00131 0.09594 0.16428 0.26009 -2.12517 D32 1.79835 0.00058 0.09686 0.17062 0.26754 2.06589 D33 -0.26020 0.00045 0.09944 0.18018 0.27969 0.01948 D34 -2.82125 -0.00057 0.03934 0.06214 0.10148 -2.71977 D35 -0.72650 -0.00003 0.03520 0.06322 0.09842 -0.62807 D36 1.38440 -0.00008 0.03530 0.06117 0.09647 1.48087 D37 -1.50229 0.00012 -0.00830 -0.01379 -0.02210 -1.52439 D38 2.79370 -0.00001 -0.00964 -0.01326 -0.02287 2.77083 D39 0.67695 0.00013 -0.01030 -0.01629 -0.02661 0.65034 D40 -1.94722 -0.00014 -0.01243 0.01347 0.00104 -1.94618 D41 0.23143 0.00078 -0.01052 0.02025 0.00972 0.24115 D42 2.27582 0.00042 -0.01219 0.01521 0.00303 2.27886 D43 1.18676 0.00001 -0.00312 -0.01844 -0.02153 1.16522 D44 -3.07399 -0.00001 -0.00307 -0.02147 -0.02456 -3.09855 D45 -0.96269 -0.00024 -0.00198 -0.01873 -0.02073 -0.98341 D46 -2.82844 -0.00102 0.00196 0.00331 0.00528 -2.82316 D47 -0.69594 0.00003 0.00064 0.00323 0.00387 -0.69207 D48 1.36644 -0.00052 0.00199 0.00231 0.00432 1.37076 D49 2.53607 0.00021 0.00201 -0.00183 0.00019 2.53626 D50 0.40785 -0.00017 0.00455 -0.00160 0.00296 0.41081 D51 -1.64504 -0.00052 0.00681 0.00225 0.00907 -1.63597 D52 -1.31955 -0.00017 0.00283 -0.01444 -0.01162 -1.33117 D53 2.84412 -0.00007 0.00310 -0.01475 -0.01165 2.83247 D54 0.80748 -0.00042 0.00355 -0.01655 -0.01302 0.79446 D55 1.76014 0.00019 -0.02361 -0.04526 -0.06886 1.69128 D56 -0.35937 0.00028 -0.02334 -0.04557 -0.06890 -0.42827 D57 -2.39601 -0.00006 -0.02289 -0.04737 -0.07026 -2.46627 D58 -0.03650 0.00017 -0.01231 -0.01167 -0.02395 -0.06044 D59 -3.14005 0.00006 -0.00722 -0.00532 -0.01254 3.13060 D60 -3.11624 -0.00017 0.01411 0.01914 0.03325 -3.08299 D61 0.06339 -0.00028 0.01920 0.02548 0.04465 0.10805 D62 1.39839 0.00020 -0.00798 -0.01672 -0.02470 1.37368 D63 -2.75142 0.00014 -0.00867 -0.01708 -0.02575 -2.77718 D64 -0.71076 0.00010 -0.00883 -0.01837 -0.02719 -0.73795 D65 -1.63866 0.00003 0.00288 -0.00200 0.00088 -1.63778 D66 0.49472 -0.00004 0.00218 -0.00236 -0.00017 0.49454 D67 2.53538 -0.00007 0.00203 -0.00364 -0.00161 2.53377 D68 0.05307 -0.00037 0.00758 -0.00002 0.00756 0.06063 D69 -3.09244 -0.00014 0.00496 -0.00852 -0.00356 -3.09600 D70 3.09014 -0.00020 -0.00325 -0.01475 -0.01801 3.07213 D71 -0.05538 0.00003 -0.00588 -0.02325 -0.02912 -0.08450 D72 0.11610 0.00002 -0.00878 -0.01663 -0.02545 0.09065 D73 -3.03689 0.00009 -0.00842 -0.01459 -0.02304 -3.05993 D74 3.03391 -0.00010 0.00830 0.01370 0.02202 3.05593 D75 -0.11908 -0.00003 0.00866 0.01574 0.02443 -0.09465 D76 2.66224 0.00013 0.00631 0.02660 0.03291 2.69516 D77 0.65597 -0.00013 0.00648 0.02497 0.03145 0.68742 D78 -1.51215 -0.00013 0.00703 0.02851 0.03554 -1.47661 D79 -0.57442 -0.00001 0.01858 0.04247 0.06105 -0.51336 D80 -2.58069 -0.00026 0.01875 0.04085 0.05959 -2.52110 D81 1.53438 -0.00026 0.01929 0.04438 0.06368 1.59806 D82 -0.06497 -0.00029 0.00909 0.00738 0.01645 -0.04852 D83 3.07351 -0.00024 0.00880 0.00860 0.01739 3.09090 D84 -3.12621 -0.00008 -0.00137 -0.00590 -0.00728 -3.13349 D85 0.01227 -0.00002 -0.00165 -0.00468 -0.00634 0.00592 D86 -3.08222 0.00020 -0.00924 -0.00880 -0.01807 -3.10029 D87 0.06879 -0.00002 -0.01119 -0.01216 -0.02336 0.04542 D88 -0.01812 0.00021 0.00064 0.00422 0.00486 -0.01326 D89 3.13288 -0.00001 -0.00131 0.00086 -0.00043 3.13245 D90 3.12943 0.00018 -0.00158 -0.00035 -0.00193 3.12750 D91 -0.00685 0.00030 -0.00181 -0.00144 -0.00325 -0.01010 D92 0.01534 -0.00031 0.00070 -0.00173 -0.00103 0.01431 D93 -3.13602 -0.00008 0.00272 0.00174 0.00446 -3.13156 D94 3.12371 0.00012 -0.00017 0.00416 0.00400 3.12771 D95 -0.00684 0.00005 -0.00052 0.00218 0.00166 -0.00518 D96 0.00331 -0.00004 0.00209 -0.00520 -0.00312 0.00019 D97 3.14059 0.00008 -0.00115 0.01242 0.01127 -3.13133 D98 3.13673 0.00009 -0.00082 -0.00483 -0.00565 3.13109 D99 -0.00115 0.00003 -0.00048 -0.00628 -0.00676 -0.00791 D100 0.00078 0.00001 -0.00155 0.00691 0.00536 0.00614 D101 -3.13650 -0.00011 0.00169 -0.01071 -0.00903 3.13766 D102 -0.88095 0.00045 -0.00996 0.00193 -0.00803 -0.88898 D103 -2.99681 0.00097 -0.01356 -0.00696 -0.02051 -3.01733 D104 1.18526 0.00018 -0.00954 -0.00094 -0.01048 1.17478 D105 1.18288 0.00007 -0.00983 0.00597 -0.00387 1.17901 D106 -0.93299 0.00058 -0.01343 -0.00292 -0.01635 -0.94933 D107 -3.03410 -0.00021 -0.00941 0.00309 -0.00631 -3.04041 D108 -2.94067 -0.00002 -0.00942 -0.00055 -0.00998 -2.95066 D109 1.22665 0.00049 -0.01302 -0.00944 -0.02246 1.20418 D110 -0.87446 -0.00029 -0.00900 -0.00343 -0.01243 -0.88689 D111 -3.00856 -0.00083 0.00262 0.02092 0.02359 -2.98497 D112 -0.96155 -0.00006 -0.00114 0.01037 0.00923 -0.95232 D113 1.14852 -0.00001 -0.00303 0.00572 0.00265 1.15117 D114 1.19961 -0.00077 0.00434 0.01992 0.02431 1.22392 D115 -3.03656 -0.00000 0.00058 0.00937 0.00995 -3.02661 D116 -0.92650 0.00005 -0.00131 0.00472 0.00337 -0.92313 D117 -0.92787 -0.00040 0.00299 0.02076 0.02380 -0.90407 D118 1.11915 0.00037 -0.00076 0.01021 0.00944 1.12859 D119 -3.05397 0.00043 -0.00265 0.00556 0.00286 -3.05112 D120 -0.89758 0.00033 -0.00323 0.00438 0.00116 -0.89642 D121 -2.98729 0.00032 -0.00303 0.00448 0.00146 -2.98583 D122 1.20104 0.00038 -0.00377 0.00458 0.00082 1.20185 D123 1.11259 -0.00025 -0.00412 0.00616 0.00204 1.11462 D124 -0.97713 -0.00026 -0.00392 0.00626 0.00234 -0.97479 D125 -3.07198 -0.00020 -0.00466 0.00635 0.00170 -3.07029 D126 -3.05942 -0.00008 -0.00360 0.00935 0.00575 -3.05367 D127 1.13405 -0.00009 -0.00340 0.00945 0.00605 1.14010 D128 -0.96081 -0.00003 -0.00414 0.00954 0.00540 -0.95540 D129 0.90178 -0.00016 -0.00279 0.00212 -0.00067 0.90112 D130 2.97865 -0.00009 -0.00320 0.00495 0.00175 2.98041 D131 -1.22167 -0.00023 -0.00321 0.00223 -0.00097 -1.22265 D132 -1.10882 -0.00005 -0.00236 0.00127 -0.00110 -1.10991 D133 0.96805 0.00001 -0.00276 0.00409 0.00133 0.96938 D134 3.05091 -0.00013 -0.00277 0.00137 -0.00140 3.04951 D135 3.05921 0.00017 -0.00383 -0.00258 -0.00641 3.05281 D136 -1.14710 0.00024 -0.00424 0.00025 -0.00398 -1.15109 D137 0.93575 0.00009 -0.00425 -0.00247 -0.00671 0.92904 D138 -0.34924 -0.00014 0.00386 -0.01805 -0.01421 -0.36345 D139 2.75574 -0.00005 -0.00105 -0.02427 -0.02536 2.73038 D140 1.79707 -0.00038 0.00487 -0.01444 -0.00954 1.78753 D141 -1.38113 -0.00029 -0.00004 -0.02066 -0.02069 -1.40182 D142 -2.39202 0.00019 0.00267 -0.01643 -0.01373 -2.40575 D143 0.71297 0.00029 -0.00224 -0.02265 -0.02488 0.68808 D144 3.09294 -0.00003 0.00114 0.00459 0.00573 3.09867 D145 0.98603 -0.00007 0.00226 0.00543 0.00769 0.99372 D146 -1.09699 -0.00002 0.00218 0.00618 0.00836 -1.08862 D147 -1.10174 -0.00002 0.00104 0.00369 0.00473 -1.09701 D148 3.07454 -0.00006 0.00215 0.00453 0.00668 3.08122 D149 0.99152 -0.00001 0.00207 0.00529 0.00736 0.99888 D150 0.99316 0.00001 0.00116 0.00452 0.00568 0.99884 D151 -1.11375 -0.00003 0.00228 0.00536 0.00763 -1.10611 D152 3.08642 0.00002 0.00220 0.00611 0.00831 3.09473 D153 -2.96183 -0.00057 0.02038 -0.01575 0.00463 -2.95720 D154 -0.91220 -0.00002 0.01714 -0.01283 0.00431 -0.90789 D155 1.14179 -0.00010 0.01669 -0.01015 0.00654 1.14834 D156 -0.85027 -0.00041 0.01997 -0.01513 0.00484 -0.84544 D157 1.19936 0.00013 0.01673 -0.01220 0.00452 1.20388 D158 -3.02983 0.00005 0.01628 -0.00952 0.00675 -3.02308 D159 1.21268 -0.00040 0.02068 -0.01323 0.00745 1.22013 D160 -3.02087 0.00015 0.01744 -0.01031 0.00714 -3.01374 D161 -0.96688 0.00007 0.01700 -0.00763 0.00937 -0.95751 D162 1.01709 -0.00034 -0.00852 -0.03752 -0.04604 0.97105 D163 3.07911 -0.00041 -0.01066 -0.03821 -0.04888 3.03023 D164 -1.08031 -0.00009 -0.00992 -0.03859 -0.04852 -1.12883 D165 -1.06063 -0.00025 -0.00647 -0.03846 -0.04493 -1.10556 D166 1.00138 -0.00032 -0.00861 -0.03915 -0.04776 0.95362 D167 3.12515 0.00000 -0.00787 -0.03953 -0.04740 3.07774 D168 3.09360 -0.00041 -0.00588 -0.03738 -0.04325 3.05035 D169 -1.12756 -0.00048 -0.00802 -0.03807 -0.04609 -1.17365 D170 0.99620 -0.00016 -0.00729 -0.03845 -0.04573 0.95047 D171 0.74965 0.00015 0.02082 0.03168 0.05250 0.80215 D172 -2.38807 -0.00008 0.02341 0.04009 0.06350 -2.32456 D173 -1.32324 0.00009 0.02229 0.02927 0.05156 -1.27168 D174 1.82223 -0.00013 0.02488 0.03768 0.06256 1.88479 D175 2.90276 -0.00014 0.02436 0.02692 0.05128 2.95404 D176 -0.23496 -0.00036 0.02696 0.03533 0.06228 -0.17267 D177 2.81912 -0.00041 -0.00541 -0.00722 -0.01264 2.80648 D178 0.68685 -0.00007 -0.00570 -0.00521 -0.01093 0.67592 D179 -1.25499 -0.00021 -0.00706 -0.00856 -0.01563 -1.27062 D180 -1.43112 -0.00021 -0.00736 -0.00916 -0.01652 -1.44764 D181 2.71979 0.00013 -0.00765 -0.00716 -0.01481 2.70499 D182 0.77795 -0.00001 -0.00900 -0.01050 -0.01951 0.75845 D183 0.73609 -0.00017 -0.00772 -0.01029 -0.01800 0.71809 D184 -1.39619 0.00017 -0.00801 -0.00828 -0.01629 -1.41247 D185 2.94516 0.00003 -0.00936 -0.01163 -0.02098 2.92418 D186 -2.00629 0.00041 -0.01057 -0.00226 -0.01283 -2.01913 D187 0.04424 0.00022 -0.00789 -0.00182 -0.00972 0.03452 D188 2.13178 0.00049 -0.01131 -0.00145 -0.01277 2.11901 D189 2.19223 -0.00048 -0.00614 -0.00250 -0.00864 2.18359 D190 -2.04042 -0.00068 -0.00346 -0.00206 -0.00552 -2.04594 D191 0.04712 -0.00041 -0.00688 -0.00169 -0.00858 0.03855 D192 0.05608 0.00016 -0.01128 -0.00543 -0.01671 0.03938 D193 2.10662 -0.00003 -0.00860 -0.00499 -0.01359 2.09303 D194 -2.08903 0.00024 -0.01202 -0.00462 -0.01664 -2.10567 D195 -0.53848 -0.00027 0.01201 0.00617 0.01818 -0.52030 D196 -2.60332 -0.00029 0.01079 0.00950 0.02029 -2.58303 D197 1.56587 -0.00052 0.01494 0.01023 0.02517 1.59105 D198 1.63770 -0.00015 0.00946 0.00125 0.01071 1.64841 D199 -0.42714 -0.00016 0.00824 0.00459 0.01281 -0.41432 D200 -2.54113 -0.00040 0.01238 0.00532 0.01770 -2.52343 D201 -2.71041 -0.00004 0.01143 0.00520 0.01663 -2.69379 D202 1.50793 -0.00005 0.01021 0.00853 0.01873 1.52667 D203 -0.60606 -0.00028 0.01436 0.00926 0.02362 -0.58244 D204 0.02331 0.00003 -0.00176 -0.00500 -0.00676 0.01655 D205 -3.12380 -0.00009 -0.00153 -0.00387 -0.00540 -3.12920 D206 -3.12969 0.00010 -0.00139 -0.00294 -0.00433 -3.13402 D207 0.00638 -0.00002 -0.00116 -0.00181 -0.00296 0.00342 D208 -0.00374 -0.00017 0.00220 0.00396 0.00616 0.00241 D209 -3.14096 -0.00007 0.00202 0.00306 0.00507 -3.13589 D210 3.13487 -0.00012 0.00193 0.00512 0.00705 -3.14126 D211 -0.00234 -0.00002 0.00175 0.00421 0.00596 0.00362 Item Value Threshold Converged? Maximum Force 0.002550 0.002500 NO RMS Force 0.000483 0.001667 YES Maximum Displacement 1.829689 0.010000 NO RMS Displacement 0.465921 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H36N7O16P3S)] Deg. of freedom 246 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -12.626329 -1.108320 -1.173698 2 15 0 0.593347 4.243078 -0.744067 3 15 0 3.304039 3.351932 -0.814637 4 15 0 8.055991 -0.932479 0.625490 5 8 0 1.972168 3.693492 0.017127 6 8 0 -0.529223 3.972444 0.349526 7 8 0 3.948225 2.221980 0.091872 8 8 0 6.620702 -1.659897 0.651608 9 8 0 0.330190 3.121802 -1.860896 10 8 0 4.294652 4.589157 -0.593109 11 8 0 8.816013 -1.661984 1.843075 12 8 0 8.749160 -1.587241 -0.673323 13 8 0 -1.249394 0.027439 1.458767 14 8 0 5.058711 -3.557751 -0.365635 15 8 0 3.469852 -0.448818 0.497026 16 8 0 0.721821 5.646922 -1.166474 17 8 0 3.021468 3.015933 -2.239387 18 8 0 8.031091 0.549288 0.664857 19 8 0 -3.632449 -0.918689 0.820407 20 8 0 -8.916024 0.009897 1.600973 21 7 0 -4.744822 0.613092 2.078062 22 7 0 -8.604073 -1.005390 -0.409296 23 7 0 -1.708920 -4.601235 -0.907145 24 7 0 2.126727 -2.296784 0.243608 25 7 0 -0.127592 -2.219122 0.190056 26 7 0 0.357790 -5.613253 -1.243989 27 7 0 2.452000 -4.540023 -0.716438 28 6 0 -2.182319 2.173672 0.745567 29 6 0 -2.320693 0.912191 1.670349 30 6 0 -10.936133 -0.385509 -1.002216 31 6 0 -0.742106 2.678835 0.982364 32 6 0 -9.977445 -1.480497 -0.516608 33 6 0 -6.048868 -0.030788 1.952577 34 6 0 4.838899 1.244512 -0.506338 35 6 0 -6.736735 0.225419 0.602307 36 6 0 -2.367811 1.784029 -0.730991 37 6 0 -3.183912 3.270093 1.149961 38 6 0 3.482032 -1.861974 0.546028 39 6 0 4.824231 0.000161 0.360125 40 6 0 4.549274 -2.271944 -0.495292 41 6 0 5.622952 -1.179174 -0.267841 42 6 0 -3.637384 0.128835 1.470061 43 6 0 -8.184799 -0.254719 0.651686 44 6 0 -0.362125 -4.553640 -0.821708 45 6 0 1.711985 -3.499579 -0.294412 46 6 0 0.316979 -3.426870 -0.314740 47 6 0 0.971088 -1.583481 0.519117 48 6 0 1.691342 -5.546453 -1.168711 49 1 0 -13.265580 0.056253 -1.411805 50 1 0 1.158600 2.972796 -2.384784 51 1 0 4.111140 5.311784 -1.219474 52 1 0 8.716747 -1.149892 2.662962 53 1 0 9.459409 -1.012380 -1.004475 54 1 0 -1.591153 -0.786569 1.027793 55 1 0 4.304190 -4.163087 -0.569438 56 1 0 -4.687043 1.503741 2.550435 57 1 0 -7.978195 -1.139930 -1.189653 58 1 0 -2.149422 -5.456222 -1.210057 59 1 0 -2.266743 -3.850695 -0.528957 60 1 0 -2.285657 1.255749 2.717459 61 1 0 -10.953725 0.422736 -0.267934 62 1 0 -10.603515 0.007582 -1.967580 63 1 0 -0.561083 2.849028 2.048105 64 1 0 -0.020598 1.950331 0.616008 65 1 0 -9.985692 -2.332784 -1.203707 66 1 0 -10.291875 -1.832216 0.469337 67 1 0 -6.690847 0.335612 2.755757 68 1 0 -5.903992 -1.105785 2.095010 69 1 0 4.482265 1.009485 -1.513367 70 1 0 5.851850 1.653446 -0.544735 71 1 0 -6.761353 1.305929 0.405112 72 1 0 -6.164894 -0.242484 -0.205892 73 1 0 -3.125592 3.496551 2.224279 74 1 0 -1.717262 0.944786 -0.991094 75 1 0 -2.118480 2.620578 -1.389301 76 1 0 -3.404529 1.491695 -0.931907 77 1 0 -2.969451 4.196570 0.611349 78 1 0 -4.210285 2.977373 0.906777 79 1 0 3.777155 -2.231620 1.540036 80 1 0 5.241623 0.215419 1.351225 81 1 0 4.106407 -2.084559 -1.487606 82 1 0 6.097934 -0.906669 -1.215051 83 1 0 1.007018 -0.599167 0.959152 84 1 0 2.229081 -6.419737 -1.529613 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0754615 0.0206196 0.0170990 808 basis functions, 1584 primitive gaussians, 808 cartesian basis functions 200 alpha electrons 200 beta electrons nuclear repulsion energy 7525.1580992107 Hartrees. NAtoms= 84 NActive= 84 NUniq= 84 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) (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) (A) (A) (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= 9.98D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -3831.28885175 A.U. after 16 cycles Convg = 0.3189D-08 -V/T = 2.0071 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.007702483 RMS 0.001115699 Step number 53 out of a maximum of 457 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 4.68D-01 RLast= 7.35D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00110 0.00210 0.00227 0.00237 0.00256 Eigenvalues --- 0.00293 0.00335 0.00344 0.00347 0.00506 Eigenvalues --- 0.00586 0.00681 0.00787 0.00987 0.01223 Eigenvalues --- 0.01426 0.01646 0.01797 0.01880 0.01953 Eigenvalues --- 0.02083 0.02109 0.02185 0.02223 0.02230 Eigenvalues --- 0.02335 0.02364 0.02395 0.02455 0.02491 Eigenvalues --- 0.02620 0.02741 0.02834 0.02891 0.02933 Eigenvalues --- 0.02976 0.03060 0.03168 0.03316 0.03546 Eigenvalues --- 0.03987 0.04135 0.04351 0.04427 0.04485 Eigenvalues --- 0.04557 0.04626 0.04818 0.04970 0.05080 Eigenvalues --- 0.05141 0.05197 0.05232 0.05342 0.05376 Eigenvalues --- 0.05412 0.05428 0.05459 0.05475 0.05501 Eigenvalues --- 0.05527 0.05557 0.05572 0.05606 0.05642 Eigenvalues --- 0.05685 0.05776 0.05782 0.05806 0.05878 Eigenvalues --- 0.05913 0.06094 0.06492 0.06677 0.06855 Eigenvalues --- 0.07166 0.07640 0.07891 0.08975 0.09221 Eigenvalues --- 0.09338 0.09797 0.09961 0.10785 0.10886 Eigenvalues --- 0.11358 0.11722 0.12113 0.12851 0.12973 Eigenvalues --- 0.13328 0.13557 0.13742 0.13779 0.14164 Eigenvalues --- 0.14254 0.14303 0.14492 0.14589 0.15290 Eigenvalues --- 0.15547 0.15796 0.15844 0.15930 0.15961 Eigenvalues --- 0.15980 0.15993 0.16000 0.16001 0.16006 Eigenvalues --- 0.16012 0.16026 0.16039 0.16063 0.16102 Eigenvalues --- 0.16153 0.16202 0.16265 0.16480 0.16520 Eigenvalues --- 0.16838 0.17165 0.17890 0.18227 0.18446 Eigenvalues --- 0.19547 0.19655 0.20461 0.20826 0.21117 Eigenvalues --- 0.21682 0.21736 0.21759 0.21884 0.21976 Eigenvalues --- 0.22075 0.22126 0.22306 0.22342 0.22587 Eigenvalues --- 0.22952 0.23137 0.23374 0.24007 0.24225 Eigenvalues --- 0.24754 0.24892 0.25006 0.25041 0.25252 Eigenvalues --- 0.25330 0.25493 0.25576 0.25929 0.26012 Eigenvalues --- 0.26314 0.26456 0.26551 0.26720 0.27048 Eigenvalues --- 0.27559 0.27749 0.27851 0.28044 0.29083 Eigenvalues --- 0.29969 0.33785 0.33885 0.33958 0.33977 Eigenvalues --- 0.34139 0.34212 0.34224 0.34234 0.34299 Eigenvalues --- 0.34307 0.34336 0.34407 0.34440 0.34487 Eigenvalues --- 0.34499 0.34546 0.34555 0.34594 0.34644 Eigenvalues --- 0.34680 0.34734 0.34952 0.35295 0.36120 Eigenvalues --- 0.36926 0.37338 0.38755 0.39022 0.39476 Eigenvalues --- 0.41039 0.41581 0.42105 0.43258 0.43302 Eigenvalues --- 0.44273 0.44406 0.45926 0.47697 0.48344 Eigenvalues --- 0.50173 0.50230 0.50806 0.51560 0.51769 Eigenvalues --- 0.52049 0.52848 0.53268 0.53517 0.55367 Eigenvalues --- 0.55909 0.56480 0.59347 0.61071 0.61110 Eigenvalues --- 0.61659 0.62895 0.64040 0.64810 0.66046 Eigenvalues --- 0.69747 0.70488 0.76639 0.76999 0.77497 Eigenvalues --- 0.77672 0.80685 0.87208 0.90822 0.93545 Eigenvalues --- 0.94002 0.94677 0.97487 0.98064 0.98985 Eigenvalues --- 0.99186 1.00278 1.00842 1.01490 1.03103 Eigenvalues --- 3.805421000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.945 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 6 Iteration 1 RMS(Cart)= 0.12075563 RMS(Int)= 0.00074121 Iteration 2 RMS(Cart)= 0.00245345 RMS(Int)= 0.00001388 Iteration 3 RMS(Cart)= 0.00000106 RMS(Int)= 0.00001388 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001388 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.48890 0.00031 0.00000 0.00095 0.00095 3.48985 R2 2.55048 -0.00006 0.00000 -0.00027 -0.00027 2.55021 R3 3.15228 0.00368 0.00000 0.00427 0.00427 3.15655 R4 3.00541 -0.00284 0.00000 -0.00298 -0.00298 3.00243 R5 3.03171 -0.00291 0.00000 -0.00301 -0.00301 3.02870 R6 2.78099 0.00080 0.00000 0.00076 0.00076 2.78175 R7 3.03675 0.00646 0.00000 0.00396 0.00396 3.04070 R8 2.99599 0.00237 0.00000 0.00185 0.00185 2.99784 R9 3.02422 0.00322 0.00000 0.00098 0.00098 3.02520 R10 2.81731 -0.00023 0.00000 0.00019 0.00019 2.81750 R11 3.04115 -0.00227 0.00000 -0.00136 -0.00136 3.03979 R12 3.04259 -0.00165 0.00000 -0.00117 -0.00117 3.04142 R13 3.04481 -0.00102 0.00000 -0.00112 -0.00112 3.04370 R14 2.80152 -0.00001 0.00000 -0.00015 -0.00015 2.80137 R15 2.75098 -0.00024 0.00000 0.00006 0.00006 2.75104 R16 2.74277 0.00025 0.00000 -0.00095 -0.00095 2.74182 R17 2.72015 -0.00053 0.00000 -0.00125 -0.00125 2.71889 R18 1.87352 -0.00129 0.00000 -0.00155 -0.00155 1.87197 R19 1.84013 -0.00006 0.00000 -0.00007 -0.00007 1.84006 R20 1.83635 0.00005 0.00000 0.00017 0.00017 1.83652 R21 1.83662 0.00015 0.00000 0.00022 0.00022 1.83683 R22 2.65588 -0.00122 0.00000 0.00064 0.00064 2.65652 R23 1.85650 -0.00065 0.00000 -0.00123 -0.00123 1.85527 R24 2.62504 -0.00053 0.00000 0.00074 0.00074 2.62579 R25 1.86813 -0.00093 0.00000 -0.00119 -0.00119 1.86694 R26 2.67218 0.00121 0.00000 -0.00085 -0.00082 2.67136 R27 2.70875 0.00122 0.00000 0.00093 0.00093 2.70968 R28 2.32934 -0.00090 0.00000 -0.00079 -0.00079 2.32854 R29 2.31895 0.00004 0.00000 0.00051 0.00051 2.31946 R30 2.75852 -0.00035 0.00000 0.00047 0.00047 2.75899 R31 2.55679 0.00273 0.00000 0.00385 0.00385 2.56063 R32 1.90828 0.00011 0.00000 0.00051 0.00051 1.90879 R33 2.75368 0.00000 0.00000 0.00036 0.00036 2.75404 R34 2.58069 0.00012 0.00000 -0.00021 -0.00021 2.58048 R35 1.90739 0.00050 0.00000 0.00044 0.00044 1.90783 R36 2.55178 -0.00014 0.00000 -0.00005 -0.00005 2.55173 R37 1.90553 0.00023 0.00000 0.00029 0.00029 1.90583 R38 1.90619 0.00091 0.00000 0.00098 0.00098 1.90717 R39 2.74977 0.00094 0.00000 0.00260 0.00260 2.75237 R40 2.61042 0.00091 0.00000 0.00046 0.00046 2.61088 R41 2.61862 -0.00173 0.00000 -0.00217 -0.00217 2.61646 R42 2.61242 -0.00147 0.00000 -0.00112 -0.00112 2.61129 R43 2.47793 0.00000 0.00000 0.00075 0.00075 2.47868 R44 2.54894 -0.00007 0.00000 -0.00004 -0.00004 2.54891 R45 2.52722 0.00005 0.00000 0.00019 0.00020 2.52741 R46 2.54114 0.00046 0.00000 0.00019 0.00019 2.54133 R47 2.53255 0.00007 0.00000 0.00020 0.00021 2.53276 R48 2.96735 -0.00063 0.00000 0.00040 0.00040 2.96775 R49 2.91868 0.00055 0.00000 -0.00175 -0.00175 2.91693 R50 2.90702 -0.00030 0.00000 -0.00016 -0.00016 2.90686 R51 2.90850 0.00021 0.00000 -0.00058 -0.00058 2.90792 R52 2.91988 -0.00045 0.00000 -0.00209 -0.00209 2.91779 R53 2.08359 -0.00001 0.00000 -0.00008 -0.00008 2.08351 R54 2.89930 -0.00022 0.00000 -0.00065 -0.00065 2.89865 R55 2.06382 -0.00007 0.00000 -0.00004 -0.00004 2.06378 R56 2.06757 0.00009 0.00000 0.00017 0.00017 2.06774 R57 2.06797 0.00029 0.00000 0.00015 0.00015 2.06811 R58 2.05755 0.00015 0.00000 -0.00027 -0.00027 2.05728 R59 2.06886 0.00002 0.00000 0.00020 0.00020 2.06905 R60 2.06548 0.00012 0.00000 0.00012 0.00012 2.06560 R61 2.90430 -0.00006 0.00000 0.00192 0.00192 2.90622 R62 2.06273 0.00010 0.00000 -0.00015 -0.00015 2.06258 R63 2.06741 -0.00015 0.00000 -0.00057 -0.00057 2.06684 R64 2.86553 0.00097 0.00000 0.00080 0.00080 2.86633 R65 2.06710 0.00018 0.00000 0.00023 0.00023 2.06733 R66 2.06558 0.00029 0.00000 0.00069 0.00069 2.06627 R67 2.88446 0.00058 0.00000 0.00132 0.00132 2.88578 R68 2.07611 -0.00040 0.00000 -0.00102 -0.00102 2.07510 R69 2.06933 -0.00014 0.00000 -0.00037 -0.00037 2.06896 R70 2.06594 0.00030 0.00000 0.00085 0.00085 2.06679 R71 2.06608 -0.00065 0.00000 -0.00071 -0.00071 2.06537 R72 2.07062 0.00004 0.00000 -0.00026 -0.00026 2.07036 R73 2.07771 -0.00016 0.00000 -0.00080 -0.00080 2.07690 R74 2.06530 0.00013 0.00000 0.00061 0.00061 2.06592 R75 2.06859 -0.00009 0.00000 0.00091 0.00091 2.06950 R76 2.92232 -0.00100 0.00000 -0.00259 -0.00256 2.91976 R77 2.08023 -0.00007 0.00000 -0.00050 -0.00050 2.07973 R78 2.94162 -0.00024 0.00000 0.00035 0.00032 2.94194 R79 2.07253 -0.00069 0.00000 -0.00101 -0.00101 2.07152 R80 2.92674 -0.00194 0.00000 -0.00479 -0.00480 2.92194 R81 2.08379 0.00030 0.00000 0.00048 0.00048 2.08427 R82 2.06757 -0.00006 0.00000 -0.00027 -0.00027 2.06729 R83 2.66432 -0.00018 0.00000 -0.00006 -0.00006 2.66426 R84 2.64004 -0.00029 0.00000 -0.00029 -0.00029 2.63974 R85 2.03862 -0.00035 0.00000 0.00050 0.00050 2.03912 R86 2.05454 0.00015 0.00000 0.00015 0.00015 2.05469 A1 1.68321 0.00009 0.00000 0.00004 0.00004 1.68325 A2 1.78605 0.00320 0.00000 0.00583 0.00583 1.79188 A3 1.79567 -0.00313 0.00000 -0.00471 -0.00471 1.79095 A4 1.95315 -0.00028 0.00000 -0.00269 -0.00269 1.95046 A5 1.81725 0.00348 0.00000 0.00120 0.00120 1.81846 A6 2.00570 -0.00287 0.00000 -0.00094 -0.00094 2.00476 A7 2.07285 0.00013 0.00000 0.00174 0.00173 2.07458 A8 1.76430 0.00585 0.00000 0.00329 0.00329 1.76759 A9 1.85153 -0.00269 0.00000 0.00075 0.00075 1.85228 A10 1.96650 -0.00077 0.00000 -0.00059 -0.00059 1.96592 A11 1.79296 -0.00162 0.00000 -0.00086 -0.00087 1.79209 A12 2.05196 -0.00102 0.00000 -0.00171 -0.00171 2.05026 A13 2.00848 0.00056 0.00000 -0.00032 -0.00032 2.00816 A14 1.77616 0.00039 0.00000 0.00096 0.00096 1.77712 A15 1.78553 -0.00097 0.00000 -0.00290 -0.00290 1.78263 A16 2.02236 0.00036 0.00000 0.00066 0.00066 2.02302 A17 1.79507 0.00016 0.00000 0.00055 0.00055 1.79562 A18 2.02719 0.00009 0.00000 0.00052 0.00052 2.02771 A19 2.02061 -0.00010 0.00000 -0.00004 -0.00004 2.02057 A20 2.11637 -0.00512 0.00000 -0.00380 -0.00380 2.11257 A21 2.15718 0.00770 0.00000 0.00472 0.00472 2.16190 A22 2.08710 -0.00444 0.00000 0.00247 0.00247 2.08957 A23 2.04528 0.00125 0.00000 0.00399 0.00399 2.04927 A24 1.91329 -0.00100 0.00000 -0.00038 -0.00038 1.91291 A25 1.94768 -0.00035 0.00000 -0.00002 -0.00002 1.94766 A26 1.92950 0.00038 0.00000 0.00163 0.00163 1.93112 A27 1.92696 0.00031 0.00000 0.00222 0.00222 1.92918 A28 1.89915 0.00057 0.00000 0.00239 0.00239 1.90154 A29 1.84174 -0.00012 0.00000 0.00004 0.00004 1.84178 A30 1.88409 -0.00032 0.00000 0.00313 0.00303 1.88712 A31 2.13495 -0.00042 0.00000 0.00208 0.00205 2.13700 A32 2.07186 -0.00005 0.00000 -0.00119 -0.00122 2.07065 A33 2.07037 0.00051 0.00000 0.00063 0.00060 2.07097 A34 2.12444 0.00069 0.00000 0.00235 0.00233 2.12677 A35 2.07604 -0.00051 0.00000 -0.00163 -0.00166 2.07438 A36 2.07550 -0.00015 0.00000 0.00082 0.00080 2.07630 A37 2.07669 -0.00003 0.00000 -0.00047 -0.00049 2.07621 A38 2.09625 0.00009 0.00000 -0.00049 -0.00050 2.09574 A39 2.09662 -0.00006 0.00000 -0.00062 -0.00064 2.09599 A40 2.24053 0.00063 0.00000 0.00294 0.00294 2.24347 A41 2.19152 -0.00043 0.00000 -0.00252 -0.00252 2.18900 A42 1.84965 -0.00021 0.00000 -0.00015 -0.00016 1.84950 A43 1.81902 0.00047 0.00000 0.00010 0.00008 1.81910 A44 2.06616 -0.00007 0.00000 0.00002 0.00002 2.06619 A45 1.95478 -0.00024 0.00000 -0.00073 -0.00072 1.95405 A46 1.82827 -0.00140 0.00000 -0.00629 -0.00629 1.82198 A47 1.92963 0.00007 0.00000 0.00334 0.00334 1.93297 A48 1.93928 0.00079 0.00000 -0.00058 -0.00058 1.93871 A49 1.92031 0.00106 0.00000 0.00280 0.00280 1.92311 A50 1.91085 0.00034 0.00000 0.00401 0.00401 1.91486 A51 1.93281 -0.00086 0.00000 -0.00325 -0.00326 1.92955 A52 1.92826 -0.00063 0.00000 0.00114 0.00114 1.92941 A53 1.88692 -0.00039 0.00000 -0.00331 -0.00331 1.88361 A54 1.89115 -0.00019 0.00000 -0.00279 -0.00279 1.88837 A55 1.98892 0.00109 0.00000 0.00307 0.00307 1.99199 A56 1.88198 -0.00041 0.00000 -0.00037 -0.00037 1.88160 A57 1.88405 0.00051 0.00000 0.00201 0.00200 1.88605 A58 1.89867 -0.00008 0.00000 -0.00030 -0.00030 1.89837 A59 1.91499 0.00013 0.00000 0.00049 0.00049 1.91548 A60 1.91454 -0.00005 0.00000 -0.00075 -0.00075 1.91380 A61 1.90228 -0.00004 0.00000 0.00104 0.00104 1.90331 A62 1.92380 0.00009 0.00000 0.00008 0.00008 1.92389 A63 1.90947 -0.00005 0.00000 -0.00054 -0.00054 1.90892 A64 1.93944 0.00194 0.00000 0.00843 0.00842 1.94786 A65 1.83482 -0.00056 0.00000 0.00260 0.00258 1.83741 A66 1.92985 -0.00099 0.00000 -0.00769 -0.00769 1.92216 A67 1.93310 -0.00104 0.00000 -0.00102 -0.00104 1.93206 A68 1.92569 0.00042 0.00000 -0.00076 -0.00076 1.92493 A69 1.89877 0.00014 0.00000 -0.00166 -0.00166 1.89711 A70 1.96009 -0.00003 0.00000 0.00100 0.00100 1.96109 A71 1.88298 0.00016 0.00000 0.00035 0.00035 1.88333 A72 1.88559 -0.00004 0.00000 -0.00084 -0.00084 1.88475 A73 1.93078 -0.00017 0.00000 -0.00150 -0.00150 1.92928 A74 1.91284 0.00008 0.00000 0.00073 0.00073 1.91358 A75 1.88962 0.00001 0.00000 0.00023 0.00023 1.88986 A76 1.98430 -0.00105 0.00000 -0.00247 -0.00247 1.98183 A77 1.89029 0.00066 0.00000 0.00150 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3.00124 0.00003 0.00000 0.01251 0.01251 3.01375 D2 0.92167 0.00005 0.00000 0.01115 0.01115 0.93282 D3 -1.17640 0.00006 0.00000 0.01198 0.01198 -1.16443 D4 2.82621 0.00478 0.00000 0.00276 0.00275 2.82896 D5 0.94422 0.00101 0.00000 0.00109 0.00111 0.94533 D6 -1.30050 0.00319 0.00000 0.00387 0.00386 -1.29664 D7 -0.92696 0.00133 0.00000 0.03827 0.03827 -0.88869 D8 0.93844 0.00009 0.00000 0.03549 0.03549 0.97393 D9 -3.04776 0.00105 0.00000 0.03812 0.03812 -3.00964 D10 -0.89558 0.00251 0.00000 -0.00496 -0.00496 -0.90054 D11 -2.75380 -0.00099 0.00000 -0.01006 -0.01006 -2.76386 D12 1.27225 -0.00032 0.00000 -0.01122 -0.01122 1.26103 D13 -2.63080 -0.00068 0.00000 0.01253 0.01253 -2.61827 D14 1.78717 -0.00025 0.00000 0.01206 0.01206 1.79923 D15 -0.42527 0.00154 0.00000 0.01231 0.01232 -0.41295 D16 2.69616 0.00320 0.00000 -0.00748 -0.00748 2.68868 D17 -1.67600 0.00168 0.00000 -0.00592 -0.00592 -1.68192 D18 0.54849 0.00038 0.00000 -0.00823 -0.00822 0.54026 D19 -1.47782 0.00310 0.00000 0.01198 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2.77083 -0.00042 0.00000 -0.01887 -0.01882 2.75201 D39 0.65034 0.00014 0.00000 -0.02013 -0.02013 0.63021 D40 -1.94618 0.00051 0.00000 0.04926 0.04926 -1.89692 D41 0.24115 0.00119 0.00000 0.05161 0.05160 0.29276 D42 2.27886 0.00148 0.00000 0.05072 0.05072 2.32958 D43 1.16522 0.00011 0.00000 -0.00358 -0.00355 1.16167 D44 -3.09855 0.00001 0.00000 -0.00514 -0.00517 -3.10372 D45 -0.98341 -0.00019 0.00000 -0.00709 -0.00709 -0.99050 D46 -2.82316 0.00043 0.00000 0.00562 0.00564 -2.81752 D47 -0.69207 -0.00015 0.00000 0.00908 0.00913 -0.68294 D48 1.37076 -0.00005 0.00000 0.00670 0.00672 1.37748 D49 2.53626 -0.00102 0.00000 -0.01835 -0.01835 2.51791 D50 0.41081 0.00008 0.00000 -0.02292 -0.02293 0.38788 D51 -1.63597 -0.00055 0.00000 -0.02565 -0.02564 -1.66160 D52 -1.33117 -0.00017 0.00000 0.00534 0.00534 -1.32583 D53 2.83247 -0.00008 0.00000 0.00603 0.00603 2.83850 D54 0.79446 -0.00041 0.00000 0.00334 0.00334 0.79780 D55 1.69128 0.00026 0.00000 0.02046 0.02046 1.71174 D56 -0.42827 0.00035 0.00000 0.02115 0.02115 -0.40712 D57 -2.46627 0.00002 0.00000 0.01846 0.01846 -2.44782 D58 -0.06044 0.00026 0.00000 0.00736 0.00736 -0.05308 D59 3.13060 0.00000 0.00000 0.00132 0.00133 3.13193 D60 -3.08299 -0.00014 0.00000 -0.00763 -0.00764 -3.09063 D61 0.10805 -0.00039 0.00000 -0.01367 -0.01367 0.09438 D62 1.37368 0.00031 0.00000 0.01257 0.01257 1.38625 D63 -2.77718 0.00018 0.00000 0.01157 0.01157 -2.76561 D64 -0.73795 0.00026 0.00000 0.01159 0.01159 -0.72636 D65 -1.63778 0.00007 0.00000 -0.00139 -0.00139 -1.63917 D66 0.49454 -0.00006 0.00000 -0.00239 -0.00238 0.49216 D67 2.53377 0.00002 0.00000 -0.00237 -0.00237 2.53141 D68 0.06063 -0.00036 0.00000 -0.01761 -0.01761 0.04302 D69 -3.09600 -0.00000 0.00000 -0.00567 -0.00568 -3.10168 D70 3.07213 -0.00015 0.00000 -0.00383 -0.00382 3.06831 D71 -0.08450 0.00021 0.00000 0.00811 0.00811 -0.07639 D72 0.09065 0.00005 0.00000 0.00522 0.00522 0.09588 D73 -3.05993 0.00012 0.00000 0.00605 0.00605 -3.05388 D74 3.05593 -0.00001 0.00000 -0.00498 -0.00498 3.05095 D75 -0.09465 0.00005 0.00000 -0.00415 -0.00415 -0.09880 D76 2.69516 -0.00007 0.00000 -0.00662 -0.00662 2.68854 D77 0.68742 -0.00030 0.00000 -0.00963 -0.00963 0.67779 D78 -1.47661 0.00029 0.00000 -0.00693 -0.00692 -1.48353 D79 -0.51336 -0.00038 0.00000 -0.00041 -0.00041 -0.51378 D80 -2.52110 -0.00062 0.00000 -0.00342 -0.00343 -2.52452 D81 1.59806 -0.00002 0.00000 -0.00072 -0.00072 1.59734 D82 -0.04852 -0.00033 0.00000 0.00264 0.00265 -0.04586 D83 3.09090 -0.00021 0.00000 0.00452 0.00453 3.09543 D84 -3.13349 -0.00004 0.00000 -0.00250 -0.00250 -3.13600 D85 0.00592 0.00008 0.00000 -0.00063 -0.00063 0.00529 D86 -3.10029 0.00041 0.00000 0.00119 0.00120 -3.09909 D87 0.04542 0.00013 0.00000 0.00008 0.00009 0.04551 D88 -0.01326 0.00019 0.00000 0.00637 0.00637 -0.00689 D89 3.13245 -0.00010 0.00000 0.00527 0.00526 3.13772 D90 3.12750 0.00021 0.00000 0.00220 0.00221 3.12971 D91 -0.01010 0.00040 0.00000 0.00854 0.00853 -0.00156 D92 0.01431 -0.00035 0.00000 -0.00910 -0.00911 0.00521 D93 -3.13156 -0.00006 0.00000 -0.00796 -0.00796 -3.13952 D94 3.12771 0.00002 0.00000 -0.00015 -0.00015 3.12757 D95 -0.00518 -0.00004 0.00000 -0.00095 -0.00094 -0.00613 D96 0.00019 0.00027 0.00000 0.00733 0.00733 0.00752 D97 -3.13133 -0.00041 0.00000 -0.00917 -0.00917 -3.14050 D98 3.13109 0.00034 0.00000 0.00519 0.00519 3.13628 D99 -0.00791 0.00019 0.00000 0.00296 0.00295 -0.00496 D100 0.00614 -0.00033 0.00000 -0.00805 -0.00805 -0.00192 D101 3.13766 0.00035 0.00000 0.00844 0.00844 -3.13709 D102 -0.88898 0.00089 0.00000 0.03115 0.03115 -0.85783 D103 -3.01733 0.00110 0.00000 0.03241 0.03241 -2.98492 D104 1.17478 0.00006 0.00000 0.02821 0.02821 1.20300 D105 1.17901 0.00138 0.00000 0.03254 0.03254 1.21156 D106 -0.94933 0.00159 0.00000 0.03380 0.03380 -0.91553 D107 -3.04041 0.00056 0.00000 0.02960 0.02960 -3.01080 D108 -2.95066 0.00090 0.00000 0.03033 0.03033 -2.92033 D109 1.20418 0.00111 0.00000 0.03159 0.03158 1.23576 D110 -0.88689 0.00007 0.00000 0.02739 0.02738 -0.85951 D111 -2.98497 0.00029 0.00000 -0.00373 -0.00373 -2.98870 D112 -0.95232 0.00014 0.00000 0.00404 0.00404 -0.94828 D113 1.15117 -0.00008 0.00000 0.00079 0.00079 1.15195 D114 1.22392 0.00045 0.00000 -0.00553 -0.00552 1.21839 D115 -3.02661 0.00031 0.00000 0.00224 0.00225 -3.02436 D116 -0.92313 0.00008 0.00000 -0.00101 -0.00100 -0.92413 D117 -0.90407 0.00062 0.00000 -0.00589 -0.00589 -0.90996 D118 1.12859 0.00047 0.00000 0.00188 0.00188 1.13047 D119 -3.05112 0.00024 0.00000 -0.00137 -0.00137 -3.05249 D120 -0.89642 0.00059 0.00000 0.00069 0.00069 -0.89573 D121 -2.98583 0.00029 0.00000 -0.00116 -0.00116 -2.98699 D122 1.20185 0.00035 0.00000 0.00017 0.00017 1.20202 D123 1.11462 -0.00044 0.00000 -0.00338 -0.00337 1.11125 D124 -0.97479 -0.00074 0.00000 -0.00523 -0.00523 -0.98001 D125 -3.07029 -0.00068 0.00000 -0.00390 -0.00390 -3.07418 D126 -3.05367 0.00012 0.00000 0.00137 0.00137 -3.05230 D127 1.14010 -0.00017 0.00000 -0.00048 -0.00048 1.13962 D128 -0.95540 -0.00012 0.00000 0.00085 0.00085 -0.95455 D129 0.90112 -0.00034 0.00000 0.00876 0.00876 0.90987 D130 2.98041 -0.00037 0.00000 0.01192 0.01191 2.99232 D131 -1.22265 -0.00035 0.00000 0.01043 0.01043 -1.21222 D132 -1.10991 0.00070 0.00000 0.01436 0.01436 -1.09555 D133 0.96938 0.00067 0.00000 0.01752 0.01752 0.98690 D134 3.04951 0.00070 0.00000 0.01603 0.01603 3.06554 D135 3.05281 -0.00029 0.00000 0.01032 0.01032 3.06313 D136 -1.15109 -0.00032 0.00000 0.01348 0.01348 -1.13761 D137 0.92904 -0.00030 0.00000 0.01199 0.01199 0.94104 D138 -0.36345 -0.00000 0.00000 -0.01978 -0.01978 -0.38323 D139 2.73038 0.00020 0.00000 -0.01403 -0.01402 2.71636 D140 1.78753 -0.00037 0.00000 -0.01867 -0.01868 1.76886 D141 -1.40182 -0.00017 0.00000 -0.01292 -0.01292 -1.41474 D142 -2.40575 0.00015 0.00000 -0.01581 -0.01581 -2.42155 D143 0.68808 0.00035 0.00000 -0.01006 -0.01005 0.67803 D144 3.09867 -0.00006 0.00000 -0.00435 -0.00435 3.09433 D145 0.99372 -0.00013 0.00000 -0.00443 -0.00443 0.98929 D146 -1.08862 -0.00008 0.00000 -0.00425 -0.00425 -1.09288 D147 -1.09701 0.00003 0.00000 -0.00332 -0.00332 -1.10033 D148 3.08122 -0.00004 0.00000 -0.00340 -0.00340 3.07782 D149 0.99888 0.00001 0.00000 -0.00323 -0.00323 0.99565 D150 0.99884 -0.00000 0.00000 -0.00329 -0.00329 0.99555 D151 -1.10611 -0.00007 0.00000 -0.00337 -0.00337 -1.10948 D152 3.09473 -0.00002 0.00000 -0.00320 -0.00320 3.09154 D153 -2.95720 -0.00048 0.00000 -0.01884 -0.01884 -2.97605 D154 -0.90789 -0.00006 0.00000 -0.01130 -0.01130 -0.91918 D155 1.14834 -0.00018 0.00000 -0.01120 -0.01120 1.13714 D156 -0.84544 -0.00026 0.00000 -0.01865 -0.01865 -0.86409 D157 1.20388 0.00015 0.00000 -0.01111 -0.01111 1.19277 D158 -3.02308 0.00003 0.00000 -0.01102 -0.01102 -3.03409 D159 1.22013 -0.00032 0.00000 -0.01886 -0.01886 1.20127 D160 -3.01374 0.00009 0.00000 -0.01131 -0.01132 -3.02505 D161 -0.95751 -0.00003 0.00000 -0.01122 -0.01122 -0.96873 D162 0.97105 0.00224 0.00000 -0.00853 -0.00851 0.96254 D163 3.03023 0.00179 0.00000 -0.00497 -0.00500 3.02523 D164 -1.12883 0.00117 0.00000 -0.00628 -0.00628 -1.13511 D165 -1.10556 0.00016 0.00000 -0.01032 -0.01030 -1.11586 D166 0.95362 -0.00029 0.00000 -0.00676 -0.00679 0.94683 D167 3.07774 -0.00090 0.00000 -0.00806 -0.00806 3.06968 D168 3.05035 0.00107 0.00000 -0.01162 -0.01159 3.03877 D169 -1.17365 0.00062 0.00000 -0.00805 -0.00808 -1.18173 D170 0.95047 0.00000 0.00000 -0.00936 -0.00935 0.94112 D171 0.80215 0.00013 0.00000 -0.01134 -0.01133 0.79081 D172 -2.32456 -0.00022 0.00000 -0.02313 -0.02313 -2.34769 D173 -1.27168 0.00027 0.00000 -0.01385 -0.01385 -1.28553 D174 1.88479 -0.00008 0.00000 -0.02563 -0.02565 1.85915 D175 2.95404 -0.00018 0.00000 -0.01795 -0.01794 2.93609 D176 -0.17267 -0.00053 0.00000 -0.02974 -0.02974 -0.20242 D177 2.80648 -0.00066 0.00000 0.00564 0.00562 2.81210 D178 0.67592 0.00018 0.00000 0.00845 0.00844 0.68435 D179 -1.27062 -0.00036 0.00000 0.00797 0.00796 -1.26266 D180 -1.44764 0.00061 0.00000 0.01132 0.01131 -1.43633 D181 2.70499 0.00145 0.00000 0.01413 0.01413 2.71911 D182 0.75845 0.00091 0.00000 0.01365 0.01365 0.77210 D183 0.71809 -0.00028 0.00000 0.00794 0.00794 0.72603 D184 -1.41247 0.00055 0.00000 0.01075 0.01076 -1.40172 D185 2.92418 0.00001 0.00000 0.01027 0.01028 2.93446 D186 -2.01913 0.00067 0.00000 0.03350 0.03350 -1.98562 D187 0.03452 -0.00014 0.00000 0.02719 0.02718 0.06170 D188 2.11901 0.00067 0.00000 0.03292 0.03291 2.15193 D189 2.18359 -0.00108 0.00000 0.02608 0.02608 2.20967 D190 -2.04594 -0.00188 0.00000 0.01976 0.01976 -2.02618 D191 0.03855 -0.00107 0.00000 0.02550 0.02549 0.06404 D192 0.03938 0.00060 0.00000 0.03390 0.03390 0.07327 D193 2.09303 -0.00020 0.00000 0.02759 0.02758 2.12060 D194 -2.10567 0.00061 0.00000 0.03333 0.03331 -2.07236 D195 -0.52030 -0.00004 0.00000 -0.02811 -0.02812 -0.54842 D196 -2.58303 -0.00045 0.00000 -0.02331 -0.02332 -2.60635 D197 1.59105 -0.00083 0.00000 -0.02925 -0.02924 1.56180 D198 1.64841 0.00017 0.00000 -0.02594 -0.02595 1.62246 D199 -0.41432 -0.00024 0.00000 -0.02114 -0.02115 -0.43547 D200 -2.52343 -0.00062 0.00000 -0.02708 -0.02707 -2.55050 D201 -2.69379 0.00033 0.00000 -0.02552 -0.02553 -2.71932 D202 1.52667 -0.00009 0.00000 -0.02072 -0.02073 1.50593 D203 -0.58244 -0.00046 0.00000 -0.02666 -0.02666 -0.60910 D204 0.01655 0.00007 0.00000 0.00259 0.00258 0.01914 D205 -3.12920 -0.00014 0.00000 -0.00401 -0.00401 -3.13321 D206 -3.13402 0.00014 0.00000 0.00343 0.00342 -3.13060 D207 0.00342 -0.00007 0.00000 -0.00317 -0.00317 0.00025 D208 0.00241 -0.00030 0.00000 -0.00488 -0.00488 -0.00247 D209 -3.13589 -0.00014 0.00000 0.00034 0.00034 -3.13555 D210 -3.14126 -0.00018 0.00000 -0.00309 -0.00309 3.13883 D211 0.00362 -0.00002 0.00000 0.00213 0.00214 0.00576 Item Value Threshold Converged? Maximum Force 0.007702 0.002500 NO RMS Force 0.001116 0.001667 YES Maximum Displacement 0.553279 0.010000 NO RMS Displacement 0.120448 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H36N7O16P3S)] Deg. of freedom 246 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -12.480196 -1.269682 -1.257472 2 15 0 0.688653 4.308055 -0.763122 3 15 0 3.375210 3.343281 -0.816140 4 15 0 7.994683 -1.154742 0.594861 5 8 0 2.046377 3.717742 0.010355 6 8 0 -0.455660 4.072978 0.313740 7 8 0 3.977475 2.178115 0.076217 8 8 0 6.520062 -1.796497 0.629527 9 8 0 0.410713 3.194020 -1.881330 10 8 0 4.405491 4.543402 -0.569143 11 8 0 8.720406 -1.930536 1.803909 12 8 0 8.634557 -1.846758 -0.711235 13 8 0 -1.191315 0.193047 1.558842 14 8 0 4.900747 -3.622437 -0.423055 15 8 0 3.433217 -0.474239 0.514455 16 8 0 0.865298 5.707822 -1.183052 17 8 0 3.093430 3.037491 -2.247936 18 8 0 8.057963 0.325747 0.636241 19 8 0 -3.548142 -0.797143 0.893413 20 8 0 -8.855984 -0.005098 1.583831 21 7 0 -4.702026 0.736911 2.110676 22 7 0 -8.478979 -1.008422 -0.420757 23 7 0 -1.907020 -4.445583 -0.817662 24 7 0 2.025443 -2.280798 0.272972 25 7 0 -0.225729 -2.135598 0.278151 26 7 0 0.118928 -5.515225 -1.225920 27 7 0 2.258156 -4.517011 -0.730064 28 6 0 -2.138012 2.304903 0.761297 29 6 0 -2.277272 1.070637 1.722316 30 6 0 -10.823324 -0.479594 -1.054941 31 6 0 -0.692929 2.801012 0.980917 32 6 0 -9.831925 -1.534862 -0.548600 33 6 0 -5.993272 0.066870 1.986907 34 6 0 4.833196 1.175990 -0.530926 35 6 0 -6.665629 0.276183 0.619692 36 6 0 -2.336493 1.880064 -0.703734 37 6 0 -3.131837 3.416747 1.140813 38 6 0 3.400578 -1.887098 0.547525 39 6 0 4.796226 -0.063450 0.342626 40 6 0 4.432186 -2.317841 -0.519004 41 6 0 5.547119 -1.271061 -0.291003 42 6 0 -3.576783 0.260460 1.525078 43 6 0 -8.098812 -0.250219 0.649416 44 6 0 -0.557619 -4.441931 -0.768045 45 6 0 1.560836 -3.461618 -0.273533 46 6 0 0.168848 -3.345387 -0.260546 47 6 0 0.900218 -1.536724 0.584832 48 6 0 1.455494 -5.489256 -1.184838 49 1 0 -13.157614 -0.134017 -1.526838 50 1 0 1.239408 3.027734 -2.397965 51 1 0 4.244949 5.284842 -1.179571 52 1 0 8.661219 -1.415588 2.625985 53 1 0 9.380073 -1.320157 -1.045454 54 1 0 -1.504040 -0.620433 1.106825 55 1 0 4.122185 -4.198150 -0.619069 56 1 0 -4.664161 1.633021 2.575248 57 1 0 -7.836236 -1.124595 -1.190588 58 1 0 -2.382340 -5.282875 -1.117871 59 1 0 -2.430264 -3.685796 -0.408404 60 1 0 -2.262922 1.446844 2.758592 61 1 0 -10.887109 0.329362 -0.324040 62 1 0 -10.488401 -0.075669 -2.015123 63 1 0 -0.506931 2.992969 2.042174 64 1 0 0.019360 2.055763 0.631003 65 1 0 -9.797529 -2.389129 -1.232589 66 1 0 -10.148336 -1.894755 0.433825 67 1 0 -6.653077 0.443244 2.770686 68 1 0 -5.833729 -1.001501 2.158263 69 1 0 4.459269 0.951935 -1.534308 70 1 0 5.856941 1.556765 -0.581168 71 1 0 -6.714421 1.351156 0.400909 72 1 0 -6.065922 -0.194430 -0.166161 73 1 0 -3.061057 3.680083 2.205498 74 1 0 -1.694799 1.029452 -0.950436 75 1 0 -2.087283 2.699058 -1.383198 76 1 0 -3.376348 1.589996 -0.890477 77 1 0 -2.924937 4.323955 0.566938 78 1 0 -4.161356 3.115235 0.920595 79 1 0 3.705836 -2.276422 1.530606 80 1 0 5.240094 0.152349 1.321436 81 1 0 3.979730 -2.096997 -1.500333 82 1 0 6.036676 -1.016612 -1.235646 83 1 0 0.978207 -0.558838 1.034302 84 1 0 1.956559 -6.375932 -1.565557 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0743076 0.0209974 0.0173215 808 basis functions, 1584 primitive gaussians, 808 cartesian basis functions 200 alpha electrons 200 beta electrons nuclear repulsion energy 7536.9241216449 Hartrees. NAtoms= 84 NActive= 84 NUniq= 84 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) (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) (A) (A) (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= 9.98D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -3831.28953735 A.U. after 12 cycles Convg = 0.7230D-08 -V/T = 2.0071 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.013546793 RMS 0.001411175 Step number 54 out of a maximum of 457 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.13D+00 RLast= 2.37D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00120 0.00195 0.00222 0.00237 0.00255 Eigenvalues --- 0.00291 0.00319 0.00344 0.00347 0.00488 Eigenvalues --- 0.00579 0.00605 0.00778 0.00861 0.01158 Eigenvalues --- 0.01322 0.01662 0.01760 0.01873 0.01947 Eigenvalues --- 0.02082 0.02108 0.02184 0.02222 0.02229 Eigenvalues --- 0.02333 0.02348 0.02381 0.02455 0.02493 Eigenvalues --- 0.02602 0.02686 0.02869 0.02891 0.02933 Eigenvalues --- 0.02992 0.03066 0.03161 0.03326 0.03556 Eigenvalues --- 0.03858 0.04155 0.04284 0.04438 0.04476 Eigenvalues --- 0.04510 0.04615 0.04769 0.04966 0.05081 Eigenvalues --- 0.05129 0.05194 0.05253 0.05343 0.05359 Eigenvalues --- 0.05380 0.05411 0.05423 0.05472 0.05482 Eigenvalues --- 0.05520 0.05543 0.05565 0.05601 0.05651 Eigenvalues --- 0.05723 0.05737 0.05777 0.05788 0.05870 Eigenvalues --- 0.05957 0.06146 0.06499 0.06657 0.06877 Eigenvalues --- 0.07537 0.07673 0.07902 0.08971 0.09230 Eigenvalues --- 0.09353 0.09803 0.09935 0.10762 0.10897 Eigenvalues --- 0.11612 0.11813 0.12156 0.12891 0.12978 Eigenvalues --- 0.13315 0.13549 0.13700 0.13772 0.14141 Eigenvalues --- 0.14253 0.14307 0.14410 0.14632 0.15295 Eigenvalues --- 0.15672 0.15734 0.15839 0.15941 0.15965 Eigenvalues --- 0.15986 0.15991 0.16000 0.16003 0.16006 Eigenvalues --- 0.16007 0.16026 0.16041 0.16070 0.16108 Eigenvalues --- 0.16143 0.16194 0.16283 0.16459 0.16525 Eigenvalues --- 0.16793 0.17178 0.17894 0.17987 0.18515 Eigenvalues --- 0.19552 0.19711 0.20466 0.20847 0.21314 Eigenvalues --- 0.21673 0.21741 0.21774 0.21889 0.22030 Eigenvalues --- 0.22075 0.22231 0.22317 0.22326 0.22592 Eigenvalues --- 0.23017 0.23120 0.23329 0.24047 0.24212 Eigenvalues --- 0.24779 0.24895 0.24960 0.25012 0.25237 Eigenvalues --- 0.25330 0.25401 0.25600 0.25945 0.26034 Eigenvalues --- 0.26317 0.26341 0.26527 0.26894 0.27020 Eigenvalues --- 0.27623 0.27771 0.27848 0.28043 0.29048 Eigenvalues --- 0.29885 0.33867 0.33956 0.33976 0.34124 Eigenvalues --- 0.34138 0.34220 0.34224 0.34293 0.34302 Eigenvalues --- 0.34321 0.34386 0.34434 0.34447 0.34474 Eigenvalues --- 0.34498 0.34555 0.34592 0.34631 0.34676 Eigenvalues --- 0.34714 0.34891 0.35147 0.35840 0.36313 Eigenvalues --- 0.36927 0.37426 0.38784 0.39085 0.39485 Eigenvalues --- 0.41058 0.41669 0.43079 0.43290 0.44038 Eigenvalues --- 0.44380 0.45919 0.46837 0.47841 0.48480 Eigenvalues --- 0.50166 0.50280 0.50808 0.51559 0.51781 Eigenvalues --- 0.52677 0.52963 0.53427 0.54128 0.55392 Eigenvalues --- 0.55808 0.56818 0.59401 0.61091 0.61177 Eigenvalues --- 0.61851 0.63979 0.64549 0.65964 0.67817 Eigenvalues --- 0.70052 0.70622 0.76624 0.77033 0.77146 Eigenvalues --- 0.78976 0.85559 0.89502 0.93443 0.93833 Eigenvalues --- 0.94019 0.95574 0.96887 0.98910 0.99041 Eigenvalues --- 1.00270 1.00506 1.00878 1.02758 1.03419 Eigenvalues --- 3.559721000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.23160 -0.23160 Cosine: 1.000 > 0.970 Length: 1.000 GDIIS step was calculated using 2 of the last 53 vectors. Iteration 1 RMS(Cart)= 0.48113072 RMS(Int)= 0.02257076 Iteration 2 RMS(Cart)= 0.25857216 RMS(Int)= 0.00424181 Iteration 3 RMS(Cart)= 0.01690552 RMS(Int)= 0.00008143 Iteration 4 RMS(Cart)= 0.00007787 RMS(Int)= 0.00008046 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008046 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.48985 0.00014 0.00022 0.00211 0.00233 3.49218 R2 2.55021 0.00001 -0.00006 -0.00038 -0.00044 2.54977 R3 3.15655 0.00425 0.00099 0.00453 0.00552 3.16207 R4 3.00243 -0.00188 -0.00069 -0.01344 -0.01413 2.98830 R5 3.02870 -0.00179 -0.00070 -0.00260 -0.00330 3.02540 R6 2.78175 0.00036 0.00018 0.00426 0.00444 2.78618 R7 3.04070 0.00561 0.00092 0.02351 0.02442 3.06513 R8 2.99784 0.00162 0.00043 0.00072 0.00114 2.99899 R9 3.02520 0.00266 0.00023 -0.00000 0.00022 3.02542 R10 2.81750 -0.00026 0.00004 0.00007 0.00012 2.81761 R11 3.03979 -0.00194 -0.00031 -0.00349 -0.00381 3.03598 R12 3.04142 -0.00129 -0.00027 -0.00586 -0.00613 3.03529 R13 3.04370 -0.00060 -0.00026 -0.00376 -0.00401 3.03968 R14 2.80137 -0.00002 -0.00004 -0.00073 -0.00077 2.80060 R15 2.75104 0.00041 0.00001 0.00218 0.00219 2.75323 R16 2.74182 0.00047 -0.00022 -0.00265 -0.00287 2.73895 R17 2.71889 -0.00020 -0.00029 -0.00263 -0.00292 2.71598 R18 1.87197 -0.00048 -0.00036 -0.00460 -0.00496 1.86702 R19 1.84006 0.00003 -0.00002 0.00065 0.00063 1.84070 R20 1.83652 -0.00007 0.00004 0.00017 0.00021 1.83673 R21 1.83683 -0.00002 0.00005 0.00017 0.00022 1.83706 R22 2.65652 -0.00130 0.00015 -0.00350 -0.00335 2.65317 R23 1.85527 0.00147 -0.00029 0.00056 0.00028 1.85555 R24 2.62579 -0.00066 0.00017 0.00220 0.00238 2.62816 R25 1.86694 -0.00038 -0.00028 -0.00412 -0.00440 1.86254 R26 2.67136 -0.00046 -0.00019 -0.00441 -0.00451 2.66685 R27 2.70968 -0.00096 0.00021 -0.00161 -0.00140 2.70828 R28 2.32854 -0.00081 -0.00018 -0.00209 -0.00228 2.32627 R29 2.31946 -0.00043 0.00012 0.00083 0.00095 2.32041 R30 2.75899 -0.00072 0.00011 -0.00156 -0.00145 2.75754 R31 2.56063 0.00121 0.00089 0.01040 0.01129 2.57193 R32 1.90879 -0.00004 0.00012 0.00103 0.00114 1.90993 R33 2.75404 -0.00023 0.00008 0.00044 0.00053 2.75457 R34 2.58048 0.00017 -0.00005 -0.00026 -0.00031 2.58016 R35 1.90783 0.00029 0.00010 0.00104 0.00114 1.90897 R36 2.55173 -0.00026 -0.00001 -0.00226 -0.00227 2.54946 R37 1.90583 0.00013 0.00007 0.00034 0.00041 1.90624 R38 1.90717 0.00076 0.00023 0.00382 0.00404 1.91122 R39 2.75237 -0.00141 0.00060 -0.00011 0.00049 2.75287 R40 2.61088 0.00067 0.00011 0.00185 0.00198 2.61286 R41 2.61646 -0.00252 -0.00050 -0.00979 -0.01027 2.60619 R42 2.61129 -0.00088 -0.00026 -0.00412 -0.00441 2.60688 R43 2.47868 -0.00136 0.00017 -0.00072 -0.00055 2.47813 R44 2.54891 -0.00007 -0.00001 0.00073 0.00072 2.54963 R45 2.52741 0.00018 0.00005 0.00182 0.00188 2.52929 R46 2.54133 0.00024 0.00004 -0.00000 0.00004 2.54138 R47 2.53276 0.00014 0.00005 0.00179 0.00185 2.53461 R48 2.96775 0.00024 0.00009 0.00678 0.00688 2.97463 R49 2.91693 0.00163 -0.00040 0.00173 0.00133 2.91826 R50 2.90686 -0.00024 -0.00004 0.00020 0.00017 2.90703 R51 2.90792 0.00016 -0.00013 -0.00104 -0.00117 2.90674 R52 2.91779 0.00012 -0.00048 -0.00321 -0.00369 2.91410 R53 2.08351 -0.00028 -0.00002 -0.00199 -0.00201 2.08150 R54 2.89865 -0.00011 -0.00015 -0.00175 -0.00190 2.89675 R55 2.06378 -0.00002 -0.00001 -0.00046 -0.00047 2.06332 R56 2.06774 0.00004 0.00004 0.00041 0.00044 2.06819 R57 2.06811 0.00021 0.00003 0.00021 0.00025 2.06836 R58 2.05728 0.00005 -0.00006 -0.00261 -0.00267 2.05461 R59 2.06905 -0.00001 0.00005 0.00012 0.00017 2.06922 R60 2.06560 0.00009 0.00003 0.00077 0.00080 2.06640 R61 2.90622 -0.00049 0.00044 0.00382 0.00426 2.91048 R62 2.06258 0.00012 -0.00003 0.00000 -0.00003 2.06255 R63 2.06684 0.00008 -0.00013 -0.00114 -0.00127 2.06557 R64 2.86633 0.00024 0.00019 0.00344 0.00363 2.86996 R65 2.06733 0.00010 0.00005 -0.00032 -0.00026 2.06707 R66 2.06627 0.00024 0.00016 0.00167 0.00183 2.06810 R67 2.88578 0.00000 0.00031 0.00033 0.00063 2.88641 R68 2.07510 -0.00015 -0.00024 -0.00224 -0.00247 2.07263 R69 2.06896 -0.00002 -0.00009 -0.00033 -0.00041 2.06855 R70 2.06679 0.00020 0.00020 0.00213 0.00232 2.06911 R71 2.06537 -0.00013 -0.00017 -0.00220 -0.00236 2.06301 R72 2.07036 0.00011 -0.00006 -0.00051 -0.00057 2.06979 R73 2.07690 -0.00007 -0.00019 -0.00228 -0.00247 2.07444 R74 2.06592 0.00006 0.00014 0.00075 0.00089 2.06681 R75 2.06950 -0.00015 0.00021 0.00190 0.00211 2.07161 R76 2.91976 -0.00061 -0.00059 -0.00816 -0.00869 2.91107 R77 2.07973 0.00005 -0.00012 -0.00068 -0.00079 2.07894 R78 2.94194 -0.00027 0.00007 0.00145 0.00143 2.94337 R79 2.07152 -0.00039 -0.00023 -0.00178 -0.00201 2.06951 R80 2.92194 -0.00045 -0.00111 -0.00508 -0.00624 2.91570 R81 2.08427 0.00027 0.00011 0.00058 0.00069 2.08497 R82 2.06729 -0.00002 -0.00006 -0.00072 -0.00078 2.06652 R83 2.66426 -0.00035 -0.00001 -0.00171 -0.00174 2.66252 R84 2.63974 0.00019 -0.00007 -0.00177 -0.00187 2.63788 R85 2.03912 -0.00037 0.00012 -0.00012 -0.00001 2.03912 R86 2.05469 0.00010 0.00003 0.00043 0.00047 2.05516 A1 1.68325 -0.00004 0.00001 0.00047 0.00048 1.68374 A2 1.79188 0.00622 0.00135 0.01895 0.02031 1.81218 A3 1.79095 0.00001 -0.00109 -0.00734 -0.00855 1.78241 A4 1.95046 -0.00329 -0.00062 -0.00742 -0.00811 1.94236 A5 1.81846 0.00167 0.00028 0.00964 0.00993 1.82839 A6 2.00476 -0.00347 -0.00022 -0.00451 -0.00470 2.00006 A7 2.07458 0.00024 0.00040 -0.00559 -0.00525 2.06933 A8 1.76759 0.00764 0.00076 0.01479 0.01556 1.78314 A9 1.85228 -0.00258 0.00017 -0.00098 -0.00082 1.85145 A10 1.96592 -0.00162 -0.00014 -0.00746 -0.00757 1.95834 A11 1.79209 -0.00373 -0.00020 -0.00000 -0.00022 1.79188 A12 2.05026 -0.00029 -0.00040 -0.01004 -0.01042 2.03984 A13 2.00816 0.00094 -0.00007 0.00565 0.00556 2.01372 A14 1.77712 0.00022 0.00022 0.00183 0.00204 1.77917 A15 1.78263 -0.00049 -0.00067 -0.00419 -0.00487 1.77776 A16 2.02302 0.00004 0.00015 -0.00017 -0.00003 2.02299 A17 1.79562 0.00013 0.00013 -0.00194 -0.00181 1.79381 A18 2.02771 0.00007 0.00012 0.00514 0.00525 2.03296 A19 2.02057 -0.00000 -0.00001 -0.00143 -0.00144 2.01913 A20 2.11257 -0.00707 -0.00088 -0.05207 -0.05295 2.05963 A21 2.16190 0.01355 0.00109 0.04674 0.04783 2.20973 A22 2.08957 -0.00563 0.00057 0.00588 0.00645 2.09602 A23 2.04927 -0.00008 0.00092 0.01146 0.01239 2.06166 A24 1.91291 -0.00093 -0.00009 -0.02094 -0.02103 1.89188 A25 1.94766 -0.00041 -0.00000 -0.00410 -0.00410 1.94356 A26 1.93112 0.00019 0.00038 0.00954 0.00992 1.94104 A27 1.92918 0.00012 0.00051 0.00370 0.00422 1.93340 A28 1.90154 -0.00149 0.00055 0.01637 0.01692 1.91846 A29 1.84178 0.00025 0.00001 0.00371 0.00372 1.84551 A30 1.88712 -0.00027 0.00070 0.00198 0.00243 1.88956 A31 2.13700 -0.00077 0.00047 0.00433 0.00428 2.14128 A32 2.07065 0.00025 -0.00028 -0.00660 -0.00741 2.06324 A33 2.07097 0.00055 0.00014 -0.00343 -0.00383 2.06714 A34 2.12677 0.00028 0.00054 0.00206 0.00259 2.12936 A35 2.07438 -0.00020 -0.00038 -0.00366 -0.00405 2.07033 A36 2.07630 -0.00006 0.00018 0.00152 0.00169 2.07799 A37 2.07621 0.00002 -0.00011 0.00116 0.00091 2.07712 A38 2.09574 -0.00008 -0.00012 0.00203 0.00178 2.09752 A39 2.09599 0.00005 -0.00015 0.00213 0.00185 2.09783 A40 2.24347 0.00451 0.00068 0.01470 0.01522 2.25869 A41 2.18900 -0.00494 -0.00058 -0.01652 -0.01728 2.17172 A42 1.84950 0.00042 -0.00004 0.00315 0.00305 1.85255 A43 1.81910 0.00021 0.00002 0.00276 0.00277 1.82188 A44 2.06619 -0.00005 0.00001 0.00068 0.00071 2.06690 A45 1.95405 -0.00021 -0.00017 -0.00552 -0.00565 1.94840 A46 1.82198 0.00199 -0.00146 -0.01507 -0.01657 1.80540 A47 1.93297 -0.00074 0.00077 0.01166 0.01246 1.94542 A48 1.93871 -0.00067 -0.00013 -0.01236 -0.01245 1.92626 A49 1.92311 0.00014 0.00065 0.01433 0.01502 1.93814 A50 1.91486 -0.00143 0.00093 0.00808 0.00888 1.92374 A51 1.92955 0.00074 -0.00076 -0.00655 -0.00736 1.92220 A52 1.92941 0.00236 0.00027 0.01847 0.01873 1.94813 A53 1.88361 -0.00061 -0.00077 0.00843 0.00760 1.89121 A54 1.88837 -0.00065 -0.00065 -0.02045 -0.02103 1.86734 A55 1.99199 -0.00188 0.00071 -0.00580 -0.00521 1.98678 A56 1.88160 -0.00036 -0.00009 -0.01218 -0.01219 1.86941 A57 1.88605 0.00116 0.00046 0.01016 0.01061 1.89667 A58 1.89837 -0.00001 -0.00007 -0.00102 -0.00109 1.89728 A59 1.91548 0.00008 0.00011 0.00220 0.00232 1.91780 A60 1.91380 -0.00003 -0.00017 -0.00164 -0.00181 1.91199 A61 1.90331 -0.00007 0.00024 0.00005 0.00029 1.90360 A62 1.92389 0.00005 0.00002 0.00063 0.00065 1.92454 A63 1.90892 -0.00002 -0.00013 -0.00020 -0.00033 1.90860 A64 1.94786 -0.00705 0.00195 0.02969 0.03152 1.97939 A65 1.83741 0.00191 0.00060 -0.01262 -0.01197 1.82544 A66 1.92216 0.00267 -0.00178 -0.00859 -0.01074 1.91142 A67 1.93206 0.00043 -0.00024 -0.00994 -0.01007 1.92198 A68 1.92493 0.00280 -0.00017 0.00930 0.00901 1.93394 A69 1.89711 -0.00070 -0.00038 -0.00989 -0.01033 1.88678 A70 1.96109 -0.00035 0.00023 0.00115 0.00138 1.96247 A71 1.88333 0.00018 0.00008 0.00033 0.00041 1.88374 A72 1.88475 0.00013 -0.00019 -0.00071 -0.00091 1.88384 A73 1.92928 0.00004 -0.00035 -0.00234 -0.00269 1.92659 A74 1.91358 0.00005 0.00017 0.00083 0.00100 1.91457 A75 1.88986 -0.00005 0.00005 0.00078 0.00084 1.89069 A76 1.98183 -0.00103 -0.00057 -0.00668 -0.00725 1.97459 A77 1.89179 0.00051 0.00035 0.00096 0.00130 1.89309 A78 1.88179 0.00028 0.00050 0.00609 0.00659 1.88838 A79 1.90411 0.00021 -0.00003 0.00144 0.00141 1.90552 A80 1.91347 0.00031 -0.00036 0.00066 0.00032 1.91378 A81 1.88864 -0.00025 0.00015 -0.00233 -0.00219 1.88644 A82 1.88496 0.00450 -0.00053 -0.00339 -0.00393 1.88102 A83 1.90040 -0.00170 -0.00010 -0.00475 -0.00485 1.89555 A84 1.90805 -0.00122 -0.00008 0.00458 0.00448 1.91254 A85 1.93108 0.00078 0.00147 0.01680 0.01829 1.94937 A86 1.91118 -0.00261 -0.00054 -0.00717 -0.00770 1.90347 A87 1.92751 0.00032 -0.00024 -0.00605 -0.00626 1.92125 A88 1.92419 0.00020 0.00058 0.00112 0.00168 1.92587 A89 1.90688 -0.00015 -0.00046 -0.00531 -0.00579 1.90109 A90 1.91786 -0.00028 -0.00082 -0.00690 -0.00775 1.91010 A91 1.87510 -0.00002 0.00138 0.00737 0.00876 1.88386 A92 1.96045 0.00007 -0.00126 -0.00463 -0.00591 1.95455 A93 1.87771 0.00017 0.00064 0.00877 0.00941 1.88712 A94 1.93256 0.00026 0.00071 0.00842 0.00912 1.94169 A95 1.93447 -0.00015 -0.00023 0.00003 -0.00021 1.93426 A96 1.93684 -0.00011 0.00007 0.00045 0.00052 1.93736 A97 1.88471 0.00004 0.00009 0.00006 0.00013 1.88484 A98 1.88863 -0.00020 -0.00051 -0.00704 -0.00755 1.88108 A99 1.88478 0.00016 -0.00016 -0.00235 -0.00251 1.88227 A100 1.95029 -0.00006 0.00038 0.00136 0.00171 1.95200 A101 1.92612 -0.00027 0.00029 0.00582 0.00610 1.93223 A102 1.93759 0.00075 -0.00067 -0.00645 -0.00712 1.93047 A103 1.87287 0.00008 0.00023 0.00246 0.00267 1.87553 A104 1.89791 -0.00038 -0.00014 -0.00345 -0.00361 1.89430 A105 1.87636 -0.00015 -0.00009 0.00044 0.00036 1.87672 A106 1.86246 -0.00221 0.00100 -0.00572 -0.00469 1.85778 A107 1.82045 0.00048 -0.00011 -0.00077 -0.00099 1.81946 A108 1.94771 0.00039 -0.00028 0.00192 0.00165 1.94937 A109 2.00965 0.00199 0.00033 0.00135 0.00177 2.01143 A110 1.91202 -0.00030 -0.00059 -0.00195 -0.00257 1.90945 A111 1.91005 -0.00034 -0.00030 0.00507 0.00473 1.91479 A112 1.90316 0.00144 0.00135 0.00556 0.00699 1.91015 A113 1.85984 -0.00007 -0.00024 -0.00121 -0.00175 1.85809 A114 1.91165 -0.00051 -0.00012 -0.00418 -0.00421 1.90744 A115 1.96893 -0.00119 0.00037 0.00437 0.00485 1.97378 A116 1.92145 -0.00042 -0.00200 -0.01133 -0.01339 1.90806 A117 1.89739 0.00076 0.00070 0.00690 0.00765 1.90504 A118 2.02554 0.00043 0.00093 0.00363 0.00466 2.03020 A119 1.96306 0.00020 -0.00072 0.00207 0.00146 1.96452 A120 1.96900 -0.00013 -0.00020 -0.00570 -0.00597 1.96303 A121 1.76290 -0.00070 -0.00037 -0.00412 -0.00478 1.75812 A122 1.85922 0.00017 0.00017 0.00265 0.00287 1.86209 A123 1.86653 -0.00005 0.00018 0.00174 0.00199 1.86852 A124 1.92735 0.00032 -0.00048 0.00112 0.00072 1.92806 A125 1.91210 -0.00026 -0.00098 -0.00440 -0.00530 1.90680 A126 1.91218 -0.00016 -0.00011 0.00145 0.00126 1.91345 A127 1.81045 0.00027 -0.00017 -0.00420 -0.00476 1.80569 A128 1.96804 -0.00025 0.00090 0.00123 0.00224 1.97028 A129 1.93138 0.00010 0.00081 0.00439 0.00534 1.93672 A130 2.14437 -0.00125 -0.00046 -0.00690 -0.00738 2.13699 A131 2.09011 0.00097 0.00014 0.01343 0.01355 2.10366 A132 2.04790 0.00030 0.00037 -0.00612 -0.00577 2.04213 A133 2.13622 0.00027 -0.00022 -0.00029 -0.00054 2.13568 A134 2.12343 0.00036 0.00066 0.00395 0.00458 2.12802 A135 2.02353 -0.00063 -0.00041 -0.00364 -0.00408 2.01945 A136 2.07901 0.00082 0.00047 0.01153 0.01201 2.09102 A137 2.12970 -0.00063 -0.00029 -0.00652 -0.00680 2.12289 A138 2.07445 -0.00019 -0.00018 -0.00500 -0.00519 2.06926 A139 2.25318 0.00129 -0.00002 0.00077 0.00073 2.25391 A140 1.83413 -0.00100 0.00004 -0.00246 -0.00239 1.83174 A141 2.19587 -0.00029 -0.00002 0.00169 0.00165 2.19752 A142 2.31057 -0.00040 -0.00015 -0.00344 -0.00358 2.30700 A143 1.94015 -0.00008 -0.00006 -0.00127 -0.00134 1.93881 A144 2.03242 0.00049 0.00021 0.00468 0.00486 2.03728 A145 1.98187 0.00045 0.00006 -0.00219 -0.00211 1.97976 A146 2.12011 -0.00040 -0.00024 0.00056 0.00025 2.12036 A147 2.18120 -0.00004 0.00018 0.00159 0.00171 2.18292 A148 2.24336 0.00026 0.00015 0.00341 0.00338 2.24674 A149 2.01966 -0.00016 -0.00012 -0.00242 -0.00276 2.01690 A150 2.02015 -0.00010 -0.00003 -0.00117 -0.00143 2.01873 D1 3.01375 -0.00001 0.00290 0.00516 0.00806 3.02181 D2 0.93282 0.00003 0.00258 0.00442 0.00700 0.93981 D3 -1.16443 0.00002 0.00277 0.00432 0.00709 -1.15733 D4 2.82896 0.00458 0.00064 0.16158 0.16221 2.99117 D5 0.94533 0.00088 0.00026 0.14769 0.14802 1.09335 D6 -1.29664 0.00256 0.00089 0.16410 0.16493 -1.13171 D7 -0.88869 -0.00380 0.00886 0.06946 0.07825 -0.81044 D8 0.97393 -0.00120 0.00822 0.07084 0.07913 1.05307 D9 -3.00964 -0.00208 0.00883 0.06815 0.07698 -2.93267 D10 -0.90054 0.00406 -0.00115 -0.05109 -0.05229 -0.95283 D11 -2.76386 -0.00316 -0.00233 -0.07206 -0.07438 -2.83824 D12 1.26103 -0.00009 -0.00260 -0.07034 -0.07291 1.18812 D13 -2.61827 -0.00423 0.00290 -0.11870 -0.11578 -2.73405 D14 1.79923 -0.00219 0.00279 -0.12377 -0.12098 1.67825 D15 -0.41295 -0.00040 0.00285 -0.12523 -0.12239 -0.53534 D16 2.68868 0.00202 -0.00173 -0.15855 -0.16031 2.52837 D17 -1.68192 0.00055 -0.00137 -0.15502 -0.15639 -1.83830 D18 0.54026 -0.00149 -0.00190 -0.15441 -0.15630 0.38397 D19 -1.46584 0.00374 0.00277 0.06226 0.06504 -1.40080 D20 2.96934 -0.00239 0.00196 0.04649 0.04845 3.01779 D21 0.72065 0.00028 0.00268 0.05567 0.05836 0.77901 D22 3.08070 -0.00006 0.00326 0.04921 0.05247 3.13317 D23 -1.34999 0.00000 0.00327 0.04650 0.04977 -1.30023 D24 0.86291 -0.00035 0.00284 0.04135 0.04419 0.90710 D25 -1.64193 -0.00033 -0.00085 0.04404 0.04319 -1.59875 D26 2.79891 0.00008 -0.00024 0.04851 0.04827 2.84718 D27 0.57282 -0.00006 -0.00041 0.04848 0.04808 0.62090 D28 2.76958 -0.00009 0.00188 -0.00714 -0.00526 2.76432 D29 -1.67550 0.00003 0.00195 -0.00699 -0.00503 -1.68053 D30 0.55510 0.00022 0.00220 -0.00282 -0.00062 0.55448 D31 -2.14636 -0.00240 -0.00491 0.15159 0.14671 -1.99965 D32 2.03983 -0.00026 -0.00603 0.15515 0.14923 2.18907 D33 -0.00225 -0.00181 -0.00503 0.17795 0.17277 0.17052 D34 -2.74451 -0.00315 -0.00573 -0.02444 -0.03017 -2.77469 D35 -0.64674 -0.00056 -0.00432 -0.00894 -0.01327 -0.66001 D36 1.46046 -0.00194 -0.00473 -0.01645 -0.02116 1.43930 D37 -1.54766 0.00051 -0.00539 -0.08254 -0.08809 -1.63575 D38 2.75201 0.00015 -0.00436 -0.07563 -0.07982 2.67220 D39 0.63021 0.00030 -0.00466 -0.07918 -0.08385 0.54635 D40 -1.89692 0.00104 0.01141 0.15199 0.16329 -1.73364 D41 0.29276 -0.00018 0.01195 0.16278 0.17485 0.46760 D42 2.32958 0.00052 0.01175 0.16843 0.18017 2.50975 D43 1.16167 0.00033 -0.00082 -0.00097 -0.00169 1.15999 D44 -3.10372 -0.00014 -0.00120 -0.00233 -0.00364 -3.10735 D45 -0.99050 -0.00016 -0.00164 -0.00271 -0.00435 -0.99485 D46 -2.81752 -0.00182 0.00131 0.00686 0.00824 -2.80928 D47 -0.68294 -0.00036 0.00212 0.00521 0.00748 -0.67546 D48 1.37748 -0.00029 0.00156 0.01173 0.01335 1.39083 D49 2.51791 -0.00084 -0.00425 -0.02111 -0.02537 2.49254 D50 0.38788 -0.00018 -0.00531 -0.02879 -0.03416 0.35372 D51 -1.66160 -0.00077 -0.00594 -0.03411 -0.04004 -1.70164 D52 -1.32583 -0.00018 0.00124 0.04145 0.04265 -1.28317 D53 2.83850 -0.00014 0.00140 0.04331 0.04468 2.88318 D54 0.79780 -0.00027 0.00077 0.04230 0.04302 0.84082 D55 1.71174 0.00016 0.00474 -0.02339 -0.01860 1.69314 D56 -0.40712 0.00020 0.00490 -0.02152 -0.01658 -0.42370 D57 -2.44782 0.00007 0.00427 -0.02254 -0.01823 -2.46605 D58 -0.05308 0.00024 0.00170 -0.03934 -0.03771 -0.09079 D59 3.13193 -0.00022 0.00031 -0.05080 -0.05046 3.08147 D60 -3.09063 -0.00009 -0.00177 0.02568 0.02388 -3.06675 D61 0.09438 -0.00054 -0.00317 0.01423 0.01113 0.10551 D62 1.38625 0.00018 0.00291 -0.00315 -0.00024 1.38601 D63 -2.76561 0.00014 0.00268 -0.00514 -0.00246 -2.76807 D64 -0.72636 0.00025 0.00268 -0.00442 -0.00174 -0.72810 D65 -1.63917 0.00003 -0.00032 -0.00239 -0.00271 -1.64187 D66 0.49216 -0.00001 -0.00055 -0.00437 -0.00492 0.48724 D67 2.53141 0.00010 -0.00055 -0.00366 -0.00420 2.52720 D68 0.04302 0.00005 -0.00408 -0.02005 -0.02412 0.01890 D69 -3.10168 -0.00001 -0.00132 -0.01014 -0.01148 -3.11316 D70 3.06831 0.00019 -0.00088 -0.02114 -0.02201 3.04630 D71 -0.07639 0.00013 0.00188 -0.01124 -0.00937 -0.08576 D72 0.09588 0.00008 0.00121 -0.01371 -0.01250 0.08338 D73 -3.05388 0.00008 0.00140 -0.01179 -0.01040 -3.06428 D74 3.05095 0.00004 -0.00115 0.01874 0.01760 3.06855 D75 -0.09880 0.00004 -0.00096 0.02066 0.01970 -0.07910 D76 2.68854 0.00051 -0.00153 -0.02091 -0.02245 2.66608 D77 0.67779 0.00027 -0.00223 -0.01693 -0.01912 0.65867 D78 -1.48353 -0.00051 -0.00160 -0.02311 -0.02467 -1.50820 D79 -0.51378 0.00021 -0.00010 0.01220 0.01205 -0.50173 D80 -2.52452 -0.00002 -0.00079 0.01618 0.01538 -2.50914 D81 1.59734 -0.00080 -0.00017 0.01001 0.00983 1.60717 D82 -0.04586 -0.00032 0.00061 0.02461 0.02552 -0.02034 D83 3.09543 -0.00032 0.00105 0.03016 0.03155 3.12697 D84 -3.13600 0.00011 -0.00058 -0.00279 -0.00342 -3.13942 D85 0.00529 0.00012 -0.00015 0.00275 0.00260 0.00790 D86 -3.09909 -0.00009 0.00028 -0.02866 -0.02804 -3.12713 D87 0.04551 -0.00004 0.00002 -0.01399 -0.01373 0.03178 D88 -0.00689 -0.00016 0.00148 -0.00120 0.00026 -0.00663 D89 3.13772 -0.00010 0.00122 0.01347 0.01457 -3.13090 D90 3.12971 0.00002 0.00051 -0.00102 -0.00047 3.12924 D91 -0.00156 -0.00005 0.00198 0.00275 0.00470 0.00314 D92 0.00521 0.00013 -0.00211 -0.00092 -0.00301 0.00220 D93 -3.13952 0.00007 -0.00184 -0.01619 -0.01792 3.12575 D94 3.12757 0.00005 -0.00003 0.00188 0.00184 3.12941 D95 -0.00613 0.00005 -0.00022 0.00004 -0.00018 -0.00630 D96 0.00752 -0.00014 0.00170 0.01576 0.01749 0.02501 D97 -3.14050 0.00012 -0.00212 -0.01969 -0.02177 3.12092 D98 3.13628 0.00003 0.00120 0.01440 0.01562 -3.13129 D99 -0.00496 0.00003 0.00068 0.00780 0.00843 0.00347 D100 -0.00192 0.00010 -0.00187 -0.01903 -0.02087 -0.02279 D101 -3.13709 -0.00016 0.00196 0.01642 0.01842 -3.11867 D102 -0.85783 -0.00085 0.00721 0.14094 0.14827 -0.70956 D103 -2.98492 -0.00049 0.00751 0.12001 0.12762 -2.85730 D104 1.20300 -0.00052 0.00653 0.11939 0.12599 1.32898 D105 1.21156 0.00008 0.00754 0.15506 0.16262 1.37418 D106 -0.91553 0.00044 0.00783 0.13413 0.14197 -0.77356 D107 -3.01080 0.00041 0.00686 0.13351 0.14034 -2.87046 D108 -2.92033 0.00003 0.00702 0.14620 0.15315 -2.76719 D109 1.23576 0.00039 0.00731 0.12527 0.13250 1.36826 D110 -0.85951 0.00036 0.00634 0.12465 0.13087 -0.72864 D111 -2.98870 0.00136 -0.00086 0.12018 0.11941 -2.86930 D112 -0.94828 -0.00040 0.00094 0.11672 0.11762 -0.83065 D113 1.15195 0.00084 0.00018 0.10397 0.10402 1.25598 D114 1.21839 0.00105 -0.00128 0.10783 0.10675 1.32515 D115 -3.02436 -0.00071 0.00052 0.10436 0.10497 -2.91940 D116 -0.92413 0.00053 -0.00023 0.09162 0.09137 -0.83277 D117 -0.90996 0.00097 -0.00137 0.10136 0.10004 -0.80992 D118 1.13047 -0.00079 0.00044 0.09790 0.09826 1.22872 D119 -3.05249 0.00045 -0.00032 0.08515 0.08466 -2.96783 D120 -0.89573 -0.00092 0.00016 0.00530 0.00541 -0.89032 D121 -2.98699 -0.00104 -0.00027 -0.00031 -0.00064 -2.98764 D122 1.20202 -0.00107 0.00004 0.00233 0.00231 1.20433 D123 1.11125 0.00115 -0.00078 0.00220 0.00151 1.11276 D124 -0.98001 0.00103 -0.00121 -0.00341 -0.00454 -0.98456 D125 -3.07418 0.00100 -0.00090 -0.00078 -0.00159 -3.07578 D126 -3.05230 -0.00006 0.00032 0.01754 0.01784 -3.03447 D127 1.13962 -0.00018 -0.00011 0.01193 0.01179 1.15140 D128 -0.95455 -0.00021 0.00020 0.01456 0.01473 -0.93982 D129 0.90987 0.00075 0.00203 0.04785 0.04980 0.95968 D130 2.99232 0.00064 0.00276 0.05570 0.05840 3.05072 D131 -1.21222 0.00076 0.00242 0.05588 0.05822 -1.15400 D132 -1.09555 -0.00043 0.00333 0.06848 0.07183 -1.02373 D133 0.98690 -0.00055 0.00406 0.07633 0.08042 1.06731 D134 3.06554 -0.00043 0.00371 0.07651 0.08024 -3.13741 D135 3.06313 -0.00015 0.00239 0.04947 0.05190 3.11503 D136 -1.13761 -0.00026 0.00312 0.05731 0.06049 -1.07712 D137 0.94104 -0.00014 0.00278 0.05750 0.06031 1.00135 D138 -0.38323 -0.00077 -0.00458 -0.09869 -0.10329 -0.48651 D139 2.71636 -0.00039 -0.00325 -0.08813 -0.09132 2.62503 D140 1.76886 0.00054 -0.00433 -0.07250 -0.07686 1.69200 D141 -1.41474 0.00092 -0.00299 -0.06194 -0.06489 -1.47964 D142 -2.42155 -0.00029 -0.00366 -0.08444 -0.08816 -2.50971 D143 0.67803 0.00009 -0.00233 -0.07387 -0.07619 0.60184 D144 3.09433 -0.00003 -0.00101 -0.00525 -0.00626 3.08807 D145 0.98929 -0.00006 -0.00102 -0.00481 -0.00583 0.98346 D146 -1.09288 -0.00006 -0.00098 -0.00484 -0.00583 -1.09870 D147 -1.10033 0.00002 -0.00077 -0.00316 -0.00393 -1.10426 D148 3.07782 -0.00000 -0.00079 -0.00272 -0.00350 3.07431 D149 0.99565 -0.00000 -0.00075 -0.00275 -0.00350 0.99216 D150 0.99555 -0.00001 -0.00076 -0.00299 -0.00376 0.99180 D151 -1.10948 -0.00004 -0.00078 -0.00255 -0.00333 -1.11281 D152 3.09154 -0.00004 -0.00074 -0.00258 -0.00332 3.08821 D153 -2.97605 -0.00015 -0.00436 -0.00150 -0.00585 -2.98189 D154 -0.91918 -0.00014 -0.00262 0.00494 0.00232 -0.91686 D155 1.13714 -0.00018 -0.00259 0.00840 0.00580 1.14294 D156 -0.86409 -0.00003 -0.00432 -0.00369 -0.00800 -0.87209 D157 1.19277 -0.00002 -0.00257 0.00275 0.00017 1.19295 D158 -3.03409 -0.00006 -0.00255 0.00621 0.00365 -3.03044 D159 1.20127 -0.00003 -0.00437 -0.00528 -0.00964 1.19163 D160 -3.02505 -0.00002 -0.00262 0.00116 -0.00147 -3.02652 D161 -0.96873 -0.00006 -0.00260 0.00461 0.00201 -0.96672 D162 0.96254 0.00034 -0.00197 -0.10687 -0.10876 0.85378 D163 3.02523 0.00047 -0.00116 -0.10200 -0.10324 2.92199 D164 -1.13511 0.00033 -0.00145 -0.09827 -0.09974 -1.23485 D165 -1.11586 -0.00080 -0.00238 -0.10879 -0.11110 -1.22695 D166 0.94683 -0.00067 -0.00157 -0.10392 -0.10558 0.84126 D167 3.06968 -0.00082 -0.00187 -0.10019 -0.10208 2.96760 D168 3.03877 0.00003 -0.00268 -0.10741 -0.10999 2.92877 D169 -1.18173 0.00016 -0.00187 -0.10254 -0.10447 -1.28620 D170 0.94112 0.00001 -0.00217 -0.09881 -0.10097 0.84015 D171 0.79081 -0.00011 -0.00263 0.00528 0.00267 0.79348 D172 -2.34769 -0.00005 -0.00536 -0.00454 -0.00990 -2.35760 D173 -1.28553 -0.00004 -0.00321 0.00667 0.00346 -1.28207 D174 1.85915 0.00002 -0.00594 -0.00315 -0.00911 1.85004 D175 2.93609 -0.00027 -0.00416 -0.00608 -0.01022 2.92587 D176 -0.20242 -0.00021 -0.00689 -0.01590 -0.02279 -0.22521 D177 2.81210 0.00038 0.00130 0.02154 0.02280 2.83490 D178 0.68435 0.00040 0.00195 0.01993 0.02186 0.70621 D179 -1.26266 0.00067 0.00184 0.01879 0.02065 -1.24201 D180 -1.43633 -0.00096 0.00262 0.01476 0.01736 -1.41897 D181 2.71911 -0.00095 0.00327 0.01314 0.01641 2.73552 D182 0.77210 -0.00067 0.00316 0.01201 0.01520 0.78730 D183 0.72603 -0.00017 0.00184 0.01723 0.01907 0.74510 D184 -1.40172 -0.00015 0.00249 0.01562 0.01813 -1.38359 D185 2.93446 0.00012 0.00238 0.01448 0.01692 2.95138 D186 -1.98562 0.00035 0.00776 0.04598 0.05376 -1.93186 D187 0.06170 0.00035 0.00629 0.03908 0.04535 0.10706 D188 2.15193 0.00050 0.00762 0.04239 0.04998 2.20191 D189 2.20967 -0.00068 0.00604 0.03739 0.04345 2.25313 D190 -2.02618 -0.00068 0.00458 0.03048 0.03504 -1.99114 D191 0.06404 -0.00053 0.00590 0.03380 0.03967 0.10371 D192 0.07327 0.00011 0.00785 0.04398 0.05181 0.12509 D193 2.12060 0.00010 0.00639 0.03707 0.04340 2.16401 D194 -2.07236 0.00026 0.00771 0.04039 0.04803 -2.02433 D195 -0.54842 -0.00011 -0.00651 -0.04015 -0.04666 -0.59508 D196 -2.60635 -0.00051 -0.00540 -0.03717 -0.04256 -2.64891 D197 1.56180 -0.00042 -0.00677 -0.03841 -0.04515 1.51666 D198 1.62246 0.00007 -0.00601 -0.03734 -0.04335 1.57912 D199 -0.43547 -0.00033 -0.00490 -0.03436 -0.03924 -0.47471 D200 -2.55050 -0.00024 -0.00627 -0.03560 -0.04183 -2.59233 D201 -2.71932 -0.00004 -0.00591 -0.03553 -0.04148 -2.76080 D202 1.50593 -0.00044 -0.00480 -0.03255 -0.03738 1.46855 D203 -0.60910 -0.00035 -0.00617 -0.03379 -0.03997 -0.64906 D204 0.01914 -0.00002 0.00060 -0.00704 -0.00648 0.01266 D205 -3.13321 0.00005 -0.00093 -0.01100 -0.01191 3.13806 D206 -3.13060 -0.00002 0.00079 -0.00506 -0.00433 -3.13493 D207 0.00025 0.00005 -0.00073 -0.00901 -0.00977 -0.00952 D208 -0.00247 -0.00004 -0.00113 -0.00348 -0.00458 -0.00705 D209 -3.13555 -0.00010 0.00008 -0.00033 -0.00024 -3.13579 D210 3.13883 -0.00004 -0.00072 0.00182 0.00118 3.14002 D211 0.00576 -0.00009 0.00049 0.00498 0.00552 0.01128 Item Value Threshold Converged? Maximum Force 0.013547 0.002500 NO RMS Force 0.001411 0.001667 YES Maximum Displacement 2.584674 0.010000 NO RMS Displacement 0.716817 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H36N7O16P3S)] Deg. of freedom 246 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 11.601348 -1.946507 2.461881 2 15 0 -0.830793 4.341525 0.601687 3 15 0 -3.440629 3.276252 0.785429 4 15 0 -7.881973 -1.799059 0.394397 5 8 0 -2.129935 3.574681 -0.122256 6 8 0 0.312876 4.256735 -0.487108 7 8 0 -4.117193 2.068702 0.009129 8 8 0 -6.382225 -2.143428 -0.067387 9 8 0 -0.401839 3.286406 1.726783 10 8 0 -4.455326 4.483497 0.509560 11 8 0 -8.753674 -2.706095 -0.604260 12 8 0 -7.990708 -2.597404 1.786589 13 8 0 1.329689 0.826196 -2.484245 14 8 0 -4.346558 -3.740189 0.576864 15 8 0 -3.575721 -0.466253 -0.702004 16 8 0 -1.181855 5.711816 1.017464 17 8 0 -3.094113 3.047282 2.217431 18 8 0 -8.227567 -0.359015 0.450958 19 8 0 3.449663 -0.483797 -1.483345 20 8 0 8.787402 0.076893 -0.827542 21 7 0 4.878513 1.159449 -2.133947 22 7 0 7.920310 -1.242509 0.807772 23 7 0 2.380050 -3.642574 -0.880515 24 7 0 -1.962123 -2.092139 -0.876243 25 7 0 0.161012 -1.640783 -1.466734 26 7 0 0.710159 -4.975835 0.059666 27 7 0 -1.610028 -4.307488 0.141611 28 6 0 2.120343 2.575924 -0.937997 29 6 0 2.442484 1.608959 -2.137584 30 6 0 10.069215 -1.005494 2.035153 31 6 0 0.695412 3.079471 -1.255492 32 6 0 9.188636 -1.881243 1.136598 33 6 0 6.096867 0.403672 -1.862353 34 6 0 -4.799691 1.022978 0.744920 35 6 0 6.431280 0.313670 -0.361633 36 6 0 2.156632 1.833518 0.408847 37 6 0 3.108923 3.754221 -0.919874 38 6 0 -3.396337 -1.864840 -0.760071 39 6 0 -4.871545 -0.202182 -0.149686 40 6 0 -4.040718 -2.383992 0.539275 41 6 0 -5.297190 -1.491586 0.613376 42 6 0 3.635825 0.667884 -1.876225 43 6 0 7.821465 -0.286941 -0.162453 44 6 0 1.084071 -3.837221 -0.560095 45 6 0 -1.210896 -3.182200 -0.477267 46 6 0 0.098351 -2.873137 -0.849966 47 6 0 -1.078230 -1.211869 -1.464360 48 6 0 -0.580349 -5.133979 0.377495 49 1 0 12.233840 -0.931806 3.087101 50 1 0 -1.192912 3.085237 2.283419 51 1 0 -4.215978 5.273327 1.026921 52 1 0 -8.992687 -2.214395 -1.407879 53 1 0 -8.695752 -2.225626 2.343120 54 1 0 1.412203 -0.067526 -2.085990 55 1 0 -3.480491 -4.210240 0.556535 56 1 0 4.967322 2.132967 -2.390603 57 1 0 7.113614 -1.444882 1.381150 58 1 0 3.041618 -4.386126 -0.716176 59 1 0 2.657240 -2.820844 -1.400902 60 1 0 2.675836 2.240587 -3.009283 61 1 0 10.331940 -0.092741 1.496621 62 1 0 9.532787 -0.743731 2.952496 63 1 0 0.633379 3.399972 -2.300206 64 1 0 -0.036529 2.290664 -1.100047 65 1 0 8.968501 -2.833697 1.629918 66 1 0 9.712309 -2.092013 0.200079 67 1 0 6.925428 0.883641 -2.386172 68 1 0 5.973237 -0.601994 -2.272373 69 1 0 -4.240963 0.820759 1.663301 70 1 0 -5.816002 1.348561 0.987402 71 1 0 6.436212 1.324921 0.062969 72 1 0 5.656942 -0.266700 0.150014 73 1 0 3.125303 4.288368 -1.878760 74 1 0 1.541283 0.928332 0.379744 75 1 0 1.782442 2.469957 1.213041 76 1 0 3.178805 1.534929 0.665094 77 1 0 2.834904 4.477093 -0.146200 78 1 0 4.123706 3.403132 -0.699158 79 1 0 -3.907660 -2.304615 -1.629223 80 1 0 -5.580431 -0.015699 -0.963338 81 1 0 -3.377317 -2.078180 1.366128 82 1 0 -5.578717 -1.297702 1.652130 83 1 0 -1.406581 -0.262684 -1.858809 84 1 0 -0.833350 -6.076655 0.857184 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0711417 0.0222265 0.0183311 808 basis functions, 1584 primitive gaussians, 808 cartesian basis functions 200 alpha electrons 200 beta electrons nuclear repulsion energy 7590.4265764791 Hartrees. NAtoms= 84 NActive= 84 NUniq= 84 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) (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) (A) (A) (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= 9.98D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -3831.29040441 A.U. after 15 cycles Convg = 0.8925D-08 -V/T = 2.0071 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.029831078 RMS 0.004217380 Step number 55 out of a maximum of 457 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 5.38D-01 RLast= 9.85D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00072 0.00156 0.00226 0.00237 0.00255 Eigenvalues --- 0.00283 0.00314 0.00346 0.00354 0.00533 Eigenvalues --- 0.00589 0.00660 0.00781 0.01047 0.01165 Eigenvalues --- 0.01313 0.01671 0.01753 0.01877 0.01948 Eigenvalues --- 0.02089 0.02136 0.02189 0.02225 0.02294 Eigenvalues --- 0.02334 0.02343 0.02385 0.02458 0.02539 Eigenvalues --- 0.02608 0.02810 0.02867 0.02929 0.02936 Eigenvalues --- 0.02979 0.03146 0.03238 0.03354 0.03561 Eigenvalues --- 0.03779 0.04176 0.04403 0.04462 0.04470 Eigenvalues --- 0.04538 0.04630 0.04782 0.04968 0.05066 Eigenvalues --- 0.05089 0.05166 0.05257 0.05322 0.05335 Eigenvalues --- 0.05386 0.05418 0.05431 0.05467 0.05478 Eigenvalues --- 0.05519 0.05558 0.05572 0.05598 0.05662 Eigenvalues --- 0.05688 0.05746 0.05771 0.05792 0.05940 Eigenvalues --- 0.06022 0.06249 0.06489 0.06669 0.06989 Eigenvalues --- 0.07588 0.07824 0.08204 0.08943 0.09227 Eigenvalues --- 0.09466 0.09810 0.09881 0.10823 0.10895 Eigenvalues --- 0.11606 0.11818 0.12329 0.12900 0.12984 Eigenvalues --- 0.13285 0.13549 0.13788 0.13814 0.14104 Eigenvalues --- 0.14309 0.14367 0.14497 0.15101 0.15302 Eigenvalues --- 0.15691 0.15779 0.15834 0.15917 0.15946 Eigenvalues --- 0.15977 0.15984 0.15998 0.16002 0.16007 Eigenvalues --- 0.16017 0.16042 0.16043 0.16071 0.16117 Eigenvalues --- 0.16152 0.16212 0.16276 0.16495 0.16526 Eigenvalues --- 0.16947 0.17304 0.17875 0.18027 0.18535 Eigenvalues --- 0.19534 0.19934 0.20476 0.20854 0.21277 Eigenvalues --- 0.21671 0.21743 0.21754 0.21921 0.22050 Eigenvalues --- 0.22075 0.22243 0.22346 0.22512 0.22796 Eigenvalues --- 0.23030 0.23252 0.23342 0.24042 0.24236 Eigenvalues --- 0.24791 0.24895 0.24949 0.25016 0.25250 Eigenvalues --- 0.25327 0.25425 0.25595 0.26004 0.26064 Eigenvalues --- 0.26309 0.26359 0.26520 0.27003 0.27009 Eigenvalues --- 0.27573 0.27759 0.28040 0.28221 0.29102 Eigenvalues --- 0.30046 0.33867 0.33957 0.34013 0.34121 Eigenvalues --- 0.34156 0.34220 0.34232 0.34293 0.34304 Eigenvalues --- 0.34332 0.34428 0.34445 0.34466 0.34477 Eigenvalues --- 0.34505 0.34556 0.34592 0.34628 0.34676 Eigenvalues --- 0.34712 0.34898 0.35181 0.35843 0.36400 Eigenvalues --- 0.36948 0.37775 0.38816 0.39164 0.39895 Eigenvalues --- 0.41036 0.42771 0.43142 0.43981 0.44175 Eigenvalues --- 0.44603 0.46016 0.47400 0.48037 0.48652 Eigenvalues --- 0.50220 0.50483 0.50824 0.51586 0.51790 Eigenvalues --- 0.52723 0.53002 0.53429 0.54758 0.55549 Eigenvalues --- 0.56311 0.59089 0.61076 0.61164 0.61825 Eigenvalues --- 0.62376 0.63978 0.64578 0.65955 0.69743 Eigenvalues --- 0.70399 0.76387 0.76710 0.77028 0.78719 Eigenvalues --- 0.81583 0.84568 0.89286 0.93353 0.93658 Eigenvalues --- 0.94045 0.95633 0.96239 0.98768 0.98941 Eigenvalues --- 0.99683 1.00360 1.00827 1.02013 1.03342 Eigenvalues --- 4.764701000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.958 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 6 Iteration 1 RMS(Cart)= 0.22960131 RMS(Int)= 0.00315350 Iteration 2 RMS(Cart)= 0.01388357 RMS(Int)= 0.00005817 Iteration 3 RMS(Cart)= 0.00005071 RMS(Int)= 0.00005743 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005743 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.49218 -0.00031 0.00000 0.00090 0.00090 3.49308 R2 2.54977 0.00015 0.00000 0.00008 0.00008 2.54986 R3 3.16207 -0.00297 0.00000 0.00765 0.00765 3.16972 R4 2.98830 -0.00211 0.00000 -0.00474 -0.00474 2.98356 R5 3.02540 0.00108 0.00000 -0.00508 -0.00508 3.02032 R6 2.78618 -0.00027 0.00000 0.00117 0.00117 2.78736 R7 3.06513 -0.00395 0.00000 0.00706 0.00706 3.07219 R8 2.99899 -0.00421 0.00000 0.00191 0.00191 3.00090 R9 3.02542 0.00083 0.00000 0.00401 0.00401 3.02944 R10 2.81761 -0.00046 0.00000 0.00015 0.00015 2.81776 R11 3.03598 -0.00040 0.00000 -0.00260 -0.00260 3.03338 R12 3.03529 0.00042 0.00000 -0.00188 -0.00188 3.03341 R13 3.03968 0.00077 0.00000 -0.00190 -0.00190 3.03779 R14 2.80060 -0.00010 0.00000 -0.00026 -0.00026 2.80034 R15 2.75323 0.00391 0.00000 0.00139 0.00139 2.75463 R16 2.73895 -0.00411 0.00000 -0.00127 -0.00127 2.73768 R17 2.71598 -0.00032 0.00000 -0.00002 -0.00002 2.71596 R18 1.86702 0.00141 0.00000 -0.00035 -0.00035 1.86667 R19 1.84070 0.00069 0.00000 0.00031 0.00031 1.84101 R20 1.83673 -0.00032 0.00000 0.00002 0.00002 1.83675 R21 1.83706 -0.00029 0.00000 0.00022 0.00022 1.83727 R22 2.65317 0.00346 0.00000 0.00012 0.00012 2.65329 R23 1.85555 0.00151 0.00000 0.00234 0.00234 1.85789 R24 2.62816 -0.00108 0.00000 -0.00086 -0.00086 2.62730 R25 1.86254 0.00103 0.00000 -0.00286 -0.00286 1.85968 R26 2.66685 -0.00648 0.00000 -0.00016 -0.00012 2.66674 R27 2.70828 -0.00302 0.00000 -0.00006 -0.00016 2.70812 R28 2.32627 0.00221 0.00000 -0.00105 -0.00105 2.32521 R29 2.32041 -0.00134 0.00000 -0.00034 -0.00034 2.32007 R30 2.75754 -0.00031 0.00000 -0.00140 -0.00140 2.75615 R31 2.57193 -0.00306 0.00000 0.00403 0.00403 2.57596 R32 1.90993 -0.00023 0.00000 0.00062 0.00062 1.91055 R33 2.75457 -0.00029 0.00000 -0.00007 -0.00007 2.75450 R34 2.58016 0.00033 0.00000 0.00011 0.00011 2.58028 R35 1.90897 -0.00020 0.00000 0.00094 0.00094 1.90992 R36 2.54946 -0.00095 0.00000 -0.00085 -0.00085 2.54861 R37 1.90624 -0.00012 0.00000 0.00040 0.00040 1.90664 R38 1.91122 0.00112 0.00000 0.00262 0.00262 1.91384 R39 2.75287 0.00173 0.00000 -0.00175 -0.00175 2.75112 R40 2.61286 0.00004 0.00000 0.00028 0.00027 2.61313 R41 2.60619 0.00383 0.00000 -0.00431 -0.00431 2.60189 R42 2.60688 0.00097 0.00000 -0.00101 -0.00100 2.60588 R43 2.47813 -0.00094 0.00000 -0.00170 -0.00169 2.47644 R44 2.54963 0.00043 0.00000 0.00051 0.00051 2.55014 R45 2.52929 -0.00029 0.00000 0.00086 0.00087 2.53017 R46 2.54138 0.00022 0.00000 0.00089 0.00089 2.54227 R47 2.53461 -0.00011 0.00000 0.00030 0.00032 2.53492 R48 2.97463 0.00373 0.00000 0.00676 0.00676 2.98139 R49 2.91826 0.00053 0.00000 0.00388 0.00388 2.92214 R50 2.90703 -0.00030 0.00000 0.00019 0.00019 2.90722 R51 2.90674 0.00025 0.00000 -0.00047 -0.00047 2.90628 R52 2.91410 0.00028 0.00000 -0.00106 -0.00106 2.91304 R53 2.08150 -0.00053 0.00000 -0.00154 -0.00154 2.07996 R54 2.89675 0.00043 0.00000 -0.00052 -0.00052 2.89623 R55 2.06332 0.00009 0.00000 -0.00004 -0.00004 2.06328 R56 2.06819 -0.00013 0.00000 0.00011 0.00011 2.06829 R57 2.06836 -0.00077 0.00000 0.00024 0.00024 2.06860 R58 2.05461 0.00093 0.00000 -0.00171 -0.00171 2.05290 R59 2.06922 -0.00007 0.00000 0.00009 0.00009 2.06931 R60 2.06640 -0.00016 0.00000 0.00014 0.00014 2.06654 R61 2.91048 -0.00078 0.00000 -0.00117 -0.00117 2.90931 R62 2.06255 0.00013 0.00000 0.00059 0.00059 2.06313 R63 2.06557 0.00051 0.00000 -0.00015 -0.00015 2.06542 R64 2.86996 -0.00254 0.00000 0.00436 0.00436 2.87432 R65 2.06707 -0.00003 0.00000 0.00012 0.00012 2.06718 R66 2.06810 -0.00008 0.00000 0.00112 0.00112 2.06922 R67 2.88641 -0.00034 0.00000 0.00058 0.00058 2.88699 R68 2.07263 0.00042 0.00000 -0.00143 -0.00143 2.07120 R69 2.06855 -0.00005 0.00000 0.00044 0.00044 2.06899 R70 2.06911 0.00017 0.00000 0.00097 0.00097 2.07008 R71 2.06301 0.00032 0.00000 -0.00123 -0.00123 2.06177 R72 2.06979 0.00033 0.00000 0.00033 0.00033 2.07012 R73 2.07444 0.00010 0.00000 -0.00073 -0.00073 2.07371 R74 2.06681 -0.00028 0.00000 0.00055 0.00055 2.06736 R75 2.07161 -0.00029 0.00000 0.00022 0.00022 2.07183 R76 2.91107 0.00201 0.00000 -0.00534 -0.00518 2.90588 R77 2.07894 0.00017 0.00000 -0.00055 -0.00055 2.07839 R78 2.94337 -0.00075 0.00000 -0.00354 -0.00367 2.93969 R79 2.06951 0.00045 0.00000 -0.00204 -0.00204 2.06747 R80 2.91570 0.00643 0.00000 -0.00136 -0.00133 2.91436 R81 2.08497 0.00010 0.00000 0.00027 0.00027 2.08524 R82 2.06652 0.00007 0.00000 -0.00036 -0.00036 2.06616 R83 2.66252 0.00177 0.00000 0.00041 0.00040 2.66292 R84 2.63788 0.00226 0.00000 0.00109 0.00107 2.63895 R85 2.03912 0.00043 0.00000 -0.00061 -0.00061 2.03851 R86 2.05516 -0.00002 0.00000 0.00061 0.00061 2.05576 A1 1.68374 -0.00015 0.00000 -0.00026 -0.00026 1.68348 A2 1.81218 -0.01905 0.00000 0.00181 0.00182 1.81401 A3 1.78241 -0.00015 0.00000 -0.00541 -0.00543 1.77698 A4 1.94236 0.00847 0.00000 -0.00327 -0.00328 1.93907 A5 1.82839 0.00014 0.00000 0.01175 0.01175 1.84014 A6 2.00006 0.00970 0.00000 -0.00236 -0.00237 1.99770 A7 2.06933 -0.00270 0.00000 -0.00203 -0.00206 2.06727 A8 1.78314 -0.02983 0.00000 0.00007 0.00007 1.78321 A9 1.85145 0.01201 0.00000 0.00029 0.00029 1.85174 A10 1.95834 0.00068 0.00000 -0.00396 -0.00396 1.95438 A11 1.79188 0.01250 0.00000 -0.00260 -0.00260 1.78928 A12 2.03984 0.00243 0.00000 0.00358 0.00358 2.04342 A13 2.01372 0.00065 0.00000 0.00233 0.00233 2.01605 A14 1.77917 -0.00036 0.00000 0.00103 0.00103 1.78020 A15 1.77776 0.00096 0.00000 -0.00215 -0.00215 1.77561 A16 2.02299 -0.00069 0.00000 -0.00044 -0.00044 2.02255 A17 1.79381 0.00001 0.00000 0.00020 0.00020 1.79401 A18 2.03296 -0.00005 0.00000 0.00141 0.00141 2.03437 A19 2.01913 0.00024 0.00000 -0.00025 -0.00025 2.01888 A20 2.05963 0.02303 0.00000 0.00212 0.00212 2.06174 A21 2.20973 -0.02530 0.00000 0.01159 0.01159 2.22132 A22 2.09602 0.01698 0.00000 0.00130 0.00130 2.09732 A23 2.06166 -0.00239 0.00000 0.00004 0.00004 2.06169 A24 1.89188 0.00028 0.00000 -0.00432 -0.00432 1.88757 A25 1.94356 -0.00117 0.00000 -0.00620 -0.00620 1.93736 A26 1.94104 -0.00036 0.00000 0.00149 0.00149 1.94254 A27 1.93340 -0.00020 0.00000 0.00101 0.00101 1.93440 A28 1.91846 -0.00048 0.00000 0.00063 0.00063 1.91909 A29 1.84551 0.00031 0.00000 0.00126 0.00126 1.84677 A30 1.88956 0.00339 0.00000 0.01304 0.01251 1.90207 A31 2.14128 -0.00137 0.00000 -0.00237 -0.00258 2.13870 A32 2.06324 0.00096 0.00000 0.00303 0.00282 2.06606 A33 2.06714 0.00051 0.00000 0.00471 0.00451 2.07164 A34 2.12936 -0.00022 0.00000 0.00216 0.00215 2.13151 A35 2.07033 0.00037 0.00000 -0.00182 -0.00183 2.06850 A36 2.07799 -0.00015 0.00000 0.00038 0.00037 2.07836 A37 2.07712 -0.00062 0.00000 -0.00022 -0.00033 2.07679 A38 2.09752 0.00147 0.00000 0.00365 0.00354 2.10106 A39 2.09783 -0.00046 0.00000 0.00031 0.00020 2.09804 A40 2.25869 0.00643 0.00000 0.01398 0.01398 2.27268 A41 2.17172 -0.00514 0.00000 -0.01521 -0.01521 2.15651 A42 1.85255 -0.00126 0.00000 0.00146 0.00139 1.85394 A43 1.82188 -0.00130 0.00000 -0.00053 -0.00057 1.82131 A44 2.06690 0.00048 0.00000 0.00098 0.00098 2.06787 A45 1.94840 0.00049 0.00000 -0.00352 -0.00353 1.94488 A46 1.80540 0.00010 0.00000 -0.00027 -0.00027 1.80513 A47 1.94542 -0.00150 0.00000 -0.00067 -0.00068 1.94474 A48 1.92626 0.00133 0.00000 -0.00154 -0.00155 1.92471 A49 1.93814 0.00035 0.00000 0.00744 0.00744 1.94558 A50 1.92374 -0.00072 0.00000 -0.00096 -0.00096 1.92279 A51 1.92220 0.00043 0.00000 -0.00373 -0.00374 1.91846 A52 1.94813 0.00047 0.00000 0.01141 0.01142 1.95955 A53 1.89121 -0.00109 0.00000 -0.00075 -0.00076 1.89045 A54 1.86734 0.00046 0.00000 -0.01038 -0.01036 1.85698 A55 1.98678 0.00068 0.00000 -0.00340 -0.00341 1.98337 A56 1.86941 -0.00028 0.00000 -0.00457 -0.00455 1.86486 A57 1.89667 -0.00024 0.00000 0.00710 0.00710 1.90376 A58 1.89728 0.00007 0.00000 -0.00046 -0.00046 1.89683 A59 1.91780 -0.00014 0.00000 0.00061 0.00061 1.91840 A60 1.91199 0.00008 0.00000 -0.00012 -0.00012 1.91187 A61 1.90360 0.00003 0.00000 0.00056 0.00056 1.90416 A62 1.92454 -0.00008 0.00000 -0.00009 -0.00009 1.92445 A63 1.90860 0.00003 0.00000 -0.00049 -0.00049 1.90810 A64 1.97939 0.00810 0.00000 0.00759 0.00759 1.98698 A65 1.82544 -0.00208 0.00000 -0.00142 -0.00143 1.82401 A66 1.91142 -0.00343 0.00000 -0.00796 -0.00797 1.90345 A67 1.92198 -0.00038 0.00000 -0.00214 -0.00214 1.91985 A68 1.93394 -0.00304 0.00000 0.00351 0.00352 1.93746 A69 1.88678 0.00064 0.00000 -0.00022 -0.00022 1.88656 A70 1.96247 -0.00054 0.00000 -0.00092 -0.00092 1.96155 A71 1.88374 0.00002 0.00000 0.00062 0.00062 1.88436 A72 1.88384 0.00035 0.00000 0.00038 0.00038 1.88422 A73 1.92659 0.00043 0.00000 -0.00032 -0.00032 1.92627 A74 1.91457 -0.00011 0.00000 0.00006 0.00006 1.91463 A75 1.89069 -0.00014 0.00000 0.00024 0.00024 1.89094 A76 1.97459 0.00083 0.00000 -0.00599 -0.00599 1.96859 A77 1.89309 -0.00002 0.00000 0.00554 0.00554 1.89863 A78 1.88838 -0.00072 0.00000 -0.00089 -0.00089 1.88748 A79 1.90552 -0.00034 0.00000 0.00089 0.00090 1.90642 A80 1.91378 0.00019 0.00000 0.00116 0.00116 1.91494 A81 1.88644 0.00003 0.00000 -0.00050 -0.00050 1.88594 A82 1.88102 -0.02720 0.00000 -0.00590 -0.00589 1.87514 A83 1.89555 0.00712 0.00000 -0.00040 -0.00039 1.89516 A84 1.91254 0.01062 0.00000 -0.00018 -0.00017 1.91236 A85 1.94937 -0.00211 0.00000 0.00326 0.00325 1.95262 A86 1.90347 0.01431 0.00000 0.00599 0.00598 1.90946 A87 1.92125 -0.00296 0.00000 -0.00291 -0.00292 1.91833 A88 1.92587 -0.00037 0.00000 0.00340 0.00340 1.92927 A89 1.90109 0.00050 0.00000 -0.00169 -0.00169 1.89940 A90 1.91010 0.00028 0.00000 -0.00407 -0.00407 1.90603 A91 1.88386 -0.00045 0.00000 0.00134 0.00134 1.88520 A92 1.95455 0.00043 0.00000 -0.00152 -0.00152 1.95303 A93 1.88712 -0.00038 0.00000 0.00258 0.00258 1.88970 A94 1.94169 -0.00048 0.00000 0.00389 0.00389 1.94558 A95 1.93426 0.00003 0.00000 -0.00029 -0.00029 1.93397 A96 1.93736 -0.00030 0.00000 -0.00149 -0.00149 1.93587 A97 1.88484 0.00027 0.00000 0.00029 0.00028 1.88512 A98 1.88108 0.00022 0.00000 -0.00282 -0.00281 1.87827 A99 1.88227 0.00031 0.00000 0.00030 0.00029 1.88257 A100 1.95200 -0.00035 0.00000 0.00007 0.00007 1.95207 A101 1.93223 -0.00041 0.00000 -0.00071 -0.00071 1.93151 A102 1.93047 0.00115 0.00000 0.00142 0.00142 1.93189 A103 1.87553 0.00020 0.00000 0.00051 0.00051 1.87604 A104 1.89430 -0.00028 0.00000 -0.00160 -0.00160 1.89270 A105 1.87672 -0.00033 0.00000 0.00029 0.00029 1.87701 A106 1.85778 -0.00729 0.00000 -0.01391 -0.01390 1.84388 A107 1.81946 -0.00051 0.00000 0.00066 0.00049 1.81995 A108 1.94937 0.00125 0.00000 0.00352 0.00356 1.95293 A109 2.01143 0.00471 0.00000 -0.00452 -0.00446 2.00697 A110 1.90945 0.00302 0.00000 0.00867 0.00867 1.91812 A111 1.91479 -0.00149 0.00000 0.00473 0.00468 1.91946 A112 1.91015 -0.01386 0.00000 -0.00629 -0.00621 1.90394 A113 1.85809 0.00238 0.00000 -0.00281 -0.00320 1.85489 A114 1.90744 0.00192 0.00000 -0.00219 -0.00207 1.90537 A115 1.97378 0.00840 0.00000 -0.00034 -0.00017 1.97361 A116 1.90806 0.00339 0.00000 -0.00166 -0.00179 1.90627 A117 1.90504 -0.00240 0.00000 0.01321 0.01325 1.91830 A118 2.03020 -0.00005 0.00000 0.00231 0.00234 2.03254 A119 1.96452 0.00265 0.00000 0.00807 0.00816 1.97268 A120 1.96303 0.00084 0.00000 -0.00348 -0.00351 1.95952 A121 1.75812 0.00119 0.00000 -0.00030 -0.00053 1.75759 A122 1.86209 -0.00137 0.00000 -0.00292 -0.00286 1.85924 A123 1.86852 -0.00371 0.00000 -0.00417 -0.00412 1.86439 A124 1.92806 -0.00066 0.00000 0.00203 0.00218 1.93024 A125 1.90680 0.00567 0.00000 -0.00086 -0.00081 1.90600 A126 1.91345 -0.00078 0.00000 -0.00262 -0.00270 1.91074 A127 1.80569 -0.00396 0.00000 -0.00035 -0.00074 1.80495 A128 1.97028 0.00185 0.00000 0.00096 0.00105 1.97132 A129 1.93672 -0.00203 0.00000 0.00098 0.00116 1.93788 A130 2.13699 -0.00037 0.00000 -0.00574 -0.00577 2.13121 A131 2.10366 0.00023 0.00000 0.00481 0.00478 2.10844 A132 2.04213 0.00013 0.00000 0.00134 0.00130 2.04343 A133 2.13568 0.00045 0.00000 0.00081 0.00081 2.13648 A134 2.12802 -0.00058 0.00000 0.00377 0.00376 2.13178 A135 2.01945 0.00014 0.00000 -0.00454 -0.00454 2.01491 A136 2.09102 -0.00107 0.00000 0.00375 0.00375 2.09477 A137 2.12289 0.00135 0.00000 -0.00152 -0.00152 2.12137 A138 2.06926 -0.00028 0.00000 -0.00227 -0.00232 2.06694 A139 2.25391 0.00061 0.00000 0.00030 0.00031 2.25422 A140 1.83174 -0.00020 0.00000 -0.00248 -0.00254 1.82920 A141 2.19752 -0.00042 0.00000 0.00211 0.00207 2.19959 A142 2.30700 -0.00063 0.00000 -0.00122 -0.00119 2.30581 A143 1.93881 0.00108 0.00000 0.00054 0.00051 1.93933 A144 2.03728 -0.00044 0.00000 0.00079 0.00075 2.03803 A145 1.97976 0.00166 0.00000 0.00083 0.00079 1.98056 A146 2.12036 -0.00140 0.00000 -0.00211 -0.00210 2.11827 A147 2.18292 -0.00029 0.00000 0.00118 0.00119 2.18411 A148 2.24674 0.00022 0.00000 0.00236 0.00225 2.24899 A149 2.01690 0.00000 0.00000 -0.00097 -0.00109 2.01581 A150 2.01873 -0.00011 0.00000 -0.00032 -0.00044 2.01829 D1 3.02181 0.00000 0.00000 0.00380 0.00380 3.02561 D2 0.93981 0.00000 0.00000 0.00304 0.00304 0.94285 D3 -1.15733 0.00000 0.00000 0.00335 0.00335 -1.15399 D4 2.99117 -0.01110 0.00000 0.01231 0.01231 3.00348 D5 1.09335 -0.00529 0.00000 0.00091 0.00092 1.09427 D6 -1.13171 -0.00673 0.00000 0.00879 0.00878 -1.12293 D7 -0.81044 0.00801 0.00000 0.00650 0.00649 -0.80395 D8 1.05307 0.00123 0.00000 0.00520 0.00521 1.05827 D9 -2.93267 0.00510 0.00000 0.01065 0.01065 -2.92202 D10 -0.95283 -0.00995 0.00000 0.02122 0.02120 -0.93163 D11 -2.83824 0.01063 0.00000 0.01747 0.01748 -2.82075 D12 1.18812 -0.00079 0.00000 0.01153 0.01153 1.19966 D13 -2.73405 0.01272 0.00000 -0.04070 -0.04070 -2.77475 D14 1.67825 0.00633 0.00000 -0.03799 -0.03799 1.64026 D15 -0.53534 -0.00366 0.00000 -0.03851 -0.03851 -0.57385 D16 2.52837 -0.01655 0.00000 -0.02816 -0.02816 2.50021 D17 -1.83830 -0.00925 0.00000 -0.02863 -0.02863 -1.86693 D18 0.38397 0.00333 0.00000 -0.02530 -0.02530 0.35867 D19 -1.40080 -0.01059 0.00000 0.01355 0.01356 -1.38724 D20 3.01779 0.01342 0.00000 0.01435 0.01435 3.03213 D21 0.77901 0.00010 0.00000 0.01022 0.01022 0.78923 D22 3.13317 -0.00061 0.00000 -0.02954 -0.02954 3.10364 D23 -1.30023 -0.00043 0.00000 -0.02964 -0.02964 -1.32987 D24 0.90710 0.00017 0.00000 -0.03187 -0.03187 0.87523 D25 -1.59875 0.00049 0.00000 -0.00674 -0.00674 -1.60548 D26 2.84718 -0.00043 0.00000 -0.00481 -0.00481 2.84237 D27 0.62090 -0.00072 0.00000 -0.00558 -0.00558 0.61532 D28 2.76432 0.00005 0.00000 -0.00652 -0.00652 2.75780 D29 -1.68053 -0.00004 0.00000 -0.00599 -0.00599 -1.68652 D30 0.55448 0.00006 0.00000 -0.00418 -0.00418 0.55030 D31 -1.99965 0.00175 0.00000 -0.00610 -0.00609 -2.00574 D32 2.18907 -0.00090 0.00000 -0.00674 -0.00674 2.18233 D33 0.17052 0.00101 0.00000 -0.00211 -0.00213 0.16839 D34 -2.77469 0.01807 0.00000 0.06365 0.06365 -2.71103 D35 -0.66001 0.00367 0.00000 0.06388 0.06388 -0.59613 D36 1.43930 0.01074 0.00000 0.05999 0.05999 1.49929 D37 -1.63575 0.00004 0.00000 0.00439 0.00422 -1.63152 D38 2.67220 0.00198 0.00000 0.00419 0.00437 2.67657 D39 0.54635 0.00138 0.00000 0.00518 0.00516 0.55151 D40 -1.73364 0.00050 0.00000 0.07054 0.07052 -1.66312 D41 0.46760 0.00091 0.00000 0.07360 0.07361 0.54121 D42 2.50975 0.00031 0.00000 0.07606 0.07608 2.58583 D43 1.15999 -0.00163 0.00000 -0.00352 -0.00344 1.15655 D44 -3.10735 0.00187 0.00000 0.00372 0.00364 -3.10371 D45 -0.99485 -0.00042 0.00000 0.00164 0.00163 -0.99322 D46 -2.80928 0.00143 0.00000 0.04589 0.04596 -2.76332 D47 -0.67546 0.00304 0.00000 0.03425 0.03444 -0.64101 D48 1.39083 0.00159 0.00000 0.04204 0.04211 1.43294 D49 2.49254 0.00172 0.00000 -0.05878 -0.05881 2.43372 D50 0.35372 -0.00187 0.00000 -0.05304 -0.05315 0.30057 D51 -1.70164 -0.00135 0.00000 -0.06593 -0.06594 -1.76758 D52 -1.28317 -0.00061 0.00000 -0.02744 -0.02745 -1.31062 D53 2.88318 -0.00070 0.00000 -0.02857 -0.02856 2.85461 D54 0.84082 -0.00034 0.00000 -0.03049 -0.03048 0.81034 D55 1.69314 0.00014 0.00000 0.01118 0.01117 1.70431 D56 -0.42370 0.00004 0.00000 0.01005 0.01005 -0.41365 D57 -2.46605 0.00041 0.00000 0.00813 0.00813 -2.45792 D58 -0.09079 0.00024 0.00000 0.02193 0.02192 -0.06887 D59 3.08147 0.00043 0.00000 0.00631 0.00635 3.08782 D60 -3.06675 -0.00055 0.00000 -0.01661 -0.01666 -3.08341 D61 0.10551 -0.00036 0.00000 -0.03224 -0.03223 0.07328 D62 1.38601 -0.00003 0.00000 0.00792 0.00792 1.39392 D63 -2.76807 0.00017 0.00000 0.00735 0.00735 -2.76072 D64 -0.72810 0.00020 0.00000 0.00817 0.00816 -0.71994 D65 -1.64187 -0.00008 0.00000 0.00053 0.00053 -1.64135 D66 0.48724 0.00012 0.00000 -0.00004 -0.00004 0.48720 D67 2.52720 0.00016 0.00000 0.00077 0.00077 2.52798 D68 0.01890 0.00069 0.00000 -0.00250 -0.00251 0.01640 D69 -3.11316 0.00003 0.00000 -0.00682 -0.00682 -3.11998 D70 3.04630 0.00076 0.00000 0.00478 0.00478 3.05109 D71 -0.08576 0.00011 0.00000 0.00046 0.00047 -0.08529 D72 0.08338 0.00042 0.00000 0.00466 0.00466 0.08804 D73 -3.06428 -0.00060 0.00000 -0.00485 -0.00487 -3.06914 D74 3.06855 0.00317 0.00000 0.03179 0.03180 3.10035 D75 -0.07910 0.00214 0.00000 0.02228 0.02228 -0.05683 D76 2.66608 -0.00107 0.00000 -0.03111 -0.03109 2.63499 D77 0.65867 0.00179 0.00000 -0.02030 -0.02031 0.63837 D78 -1.50820 -0.00217 0.00000 -0.03025 -0.03025 -1.53845 D79 -0.50173 0.00091 0.00000 -0.01830 -0.01830 -0.52003 D80 -2.50914 0.00378 0.00000 -0.00749 -0.00751 -2.51665 D81 1.60717 -0.00019 0.00000 -0.01744 -0.01745 1.58972 D82 -0.02034 0.00183 0.00000 0.01699 0.01710 -0.00324 D83 3.12697 0.00309 0.00000 0.03035 0.03045 -3.12576 D84 -3.13942 0.00019 0.00000 0.00624 0.00623 -3.13318 D85 0.00790 0.00145 0.00000 0.01960 0.01959 0.02748 D86 -3.12713 -0.00324 0.00000 -0.02754 -0.02743 3.12862 D87 0.03178 -0.00146 0.00000 -0.02191 -0.02184 0.00994 D88 -0.00663 -0.00152 0.00000 -0.01701 -0.01702 -0.02365 D89 -3.13090 0.00026 0.00000 -0.01138 -0.01143 3.14085 D90 3.12924 0.00129 0.00000 0.01589 0.01590 -3.13805 D91 0.00314 0.00014 0.00000 0.00698 0.00699 0.01013 D92 0.00220 0.00086 0.00000 0.00629 0.00629 0.00849 D93 3.12575 -0.00101 0.00000 0.00038 0.00041 3.12615 D94 3.12941 -0.00161 0.00000 -0.01552 -0.01555 3.11386 D95 -0.00630 -0.00062 0.00000 -0.00630 -0.00632 -0.01263 D96 0.02501 -0.00148 0.00000 -0.01439 -0.01441 0.01060 D97 3.12092 0.00177 0.00000 0.01560 0.01560 3.13652 D98 -3.13129 0.00052 0.00000 0.00996 0.00997 -3.12132 D99 0.00347 -0.00098 0.00000 -0.00599 -0.00601 -0.00253 D100 -0.02279 0.00222 0.00000 0.02007 0.02009 -0.00271 D101 -3.11867 -0.00104 0.00000 -0.00993 -0.00994 -3.12861 D102 -0.70956 -0.00058 0.00000 0.02491 0.02492 -0.68464 D103 -2.85730 -0.00002 0.00000 0.01955 0.01955 -2.83775 D104 1.32898 0.00006 0.00000 0.01588 0.01587 1.34486 D105 1.37418 -0.00085 0.00000 0.03323 0.03323 1.40741 D106 -0.77356 -0.00029 0.00000 0.02786 0.02786 -0.74570 D107 -2.87046 -0.00021 0.00000 0.02419 0.02419 -2.84627 D108 -2.76719 -0.00041 0.00000 0.02690 0.02690 -2.74028 D109 1.36826 0.00015 0.00000 0.02153 0.02153 1.38979 D110 -0.72864 0.00023 0.00000 0.01787 0.01786 -0.71078 D111 -2.86930 -0.00277 0.00000 0.00279 0.00280 -2.86650 D112 -0.83065 -0.00054 0.00000 0.00434 0.00434 -0.82631 D113 1.25598 -0.00192 0.00000 0.00493 0.00492 1.26090 D114 1.32515 -0.00123 0.00000 0.00005 0.00006 1.32520 D115 -2.91940 0.00099 0.00000 0.00160 0.00160 -2.91779 D116 -0.83277 -0.00038 0.00000 0.00219 0.00219 -0.83058 D117 -0.80992 -0.00151 0.00000 0.00040 0.00040 -0.80952 D118 1.22872 0.00071 0.00000 0.00195 0.00195 1.23067 D119 -2.96783 -0.00066 0.00000 0.00254 0.00253 -2.96530 D120 -0.89032 0.00056 0.00000 -0.01068 -0.01068 -0.90100 D121 -2.98764 0.00053 0.00000 -0.01344 -0.01344 -3.00107 D122 1.20433 0.00032 0.00000 -0.01264 -0.01264 1.19169 D123 1.11276 -0.00001 0.00000 -0.00687 -0.00686 1.10589 D124 -0.98456 -0.00004 0.00000 -0.00963 -0.00963 -0.99419 D125 -3.07578 -0.00025 0.00000 -0.00883 -0.00883 -3.08461 D126 -3.03447 -0.00040 0.00000 -0.00561 -0.00562 -3.04008 D127 1.15140 -0.00043 0.00000 -0.00838 -0.00838 1.14302 D128 -0.93982 -0.00064 0.00000 -0.00757 -0.00758 -0.94740 D129 0.95968 0.00053 0.00000 0.00818 0.00818 0.96786 D130 3.05072 0.00027 0.00000 0.00838 0.00838 3.05910 D131 -1.15400 0.00033 0.00000 0.00920 0.00920 -1.14481 D132 -1.02373 0.00008 0.00000 0.00993 0.00993 -1.01380 D133 1.06731 -0.00019 0.00000 0.01013 0.01013 1.07744 D134 -3.13741 -0.00013 0.00000 0.01094 0.01094 -3.12647 D135 3.11503 -0.00016 0.00000 0.00371 0.00372 3.11875 D136 -1.07712 -0.00043 0.00000 0.00391 0.00392 -1.07320 D137 1.00135 -0.00037 0.00000 0.00473 0.00473 1.00608 D138 -0.48651 0.00039 0.00000 -0.02806 -0.02808 -0.51459 D139 2.62503 0.00020 0.00000 -0.01294 -0.01292 2.61211 D140 1.69200 0.00066 0.00000 -0.01618 -0.01620 1.67580 D141 -1.47964 0.00046 0.00000 -0.00106 -0.00104 -1.48068 D142 -2.50971 0.00056 0.00000 -0.01917 -0.01919 -2.52890 D143 0.60184 0.00037 0.00000 -0.00406 -0.00404 0.59780 D144 3.08807 0.00002 0.00000 -0.00406 -0.00406 3.08401 D145 0.98346 0.00006 0.00000 -0.00400 -0.00400 0.97946 D146 -1.09870 0.00004 0.00000 -0.00414 -0.00414 -1.10284 D147 -1.10426 -0.00009 0.00000 -0.00327 -0.00327 -1.10753 D148 3.07431 -0.00005 0.00000 -0.00321 -0.00321 3.07110 D149 0.99216 -0.00007 0.00000 -0.00335 -0.00335 0.98881 D150 0.99180 -0.00008 0.00000 -0.00358 -0.00358 0.98822 D151 -1.11281 -0.00003 0.00000 -0.00352 -0.00352 -1.11633 D152 3.08821 -0.00006 0.00000 -0.00366 -0.00366 3.08456 D153 -2.98189 0.00001 0.00000 -0.02090 -0.02090 -3.00279 D154 -0.91686 -0.00045 0.00000 -0.01828 -0.01828 -0.93514 D155 1.14294 -0.00046 0.00000 -0.01849 -0.01849 1.12445 D156 -0.87209 0.00030 0.00000 -0.01718 -0.01718 -0.88926 D157 1.19295 -0.00017 0.00000 -0.01456 -0.01456 1.17838 D158 -3.03044 -0.00018 0.00000 -0.01477 -0.01477 -3.04521 D159 1.19163 0.00024 0.00000 -0.01657 -0.01657 1.17506 D160 -3.02652 -0.00023 0.00000 -0.01395 -0.01395 -3.04047 D161 -0.96672 -0.00024 0.00000 -0.01416 -0.01416 -0.98088 D162 0.85378 -0.00784 0.00000 -0.02026 -0.02011 0.83367 D163 2.92199 -0.00892 0.00000 -0.02827 -0.02840 2.89359 D164 -1.23485 -0.00386 0.00000 -0.01277 -0.01280 -1.24765 D165 -1.22695 0.00194 0.00000 -0.01795 -0.01779 -1.24475 D166 0.84126 0.00087 0.00000 -0.02596 -0.02609 0.81517 D167 2.96760 0.00592 0.00000 -0.01046 -0.01048 2.95712 D168 2.92877 -0.00272 0.00000 -0.02052 -0.02037 2.90840 D169 -1.28620 -0.00380 0.00000 -0.02853 -0.02866 -1.31486 D170 0.84015 0.00126 0.00000 -0.01303 -0.01306 0.82709 D171 0.79348 -0.00062 0.00000 -0.00756 -0.00756 0.78592 D172 -2.35760 0.00004 0.00000 -0.00327 -0.00327 -2.36087 D173 -1.28207 -0.00074 0.00000 -0.00828 -0.00828 -1.29035 D174 1.85004 -0.00008 0.00000 -0.00399 -0.00399 1.84604 D175 2.92587 -0.00024 0.00000 -0.01141 -0.01141 2.91446 D176 -0.22521 0.00042 0.00000 -0.00713 -0.00712 -0.23233 D177 2.83490 0.00133 0.00000 0.00810 0.00805 2.84296 D178 0.70621 -0.00274 0.00000 -0.00290 -0.00293 0.70328 D179 -1.24201 0.00128 0.00000 0.00271 0.00270 -1.23931 D180 -1.41897 -0.00546 0.00000 -0.01078 -0.01079 -1.42976 D181 2.73552 -0.00954 0.00000 -0.02178 -0.02178 2.71375 D182 0.78730 -0.00552 0.00000 -0.01616 -0.01615 0.77116 D183 0.74510 0.00089 0.00000 0.00124 0.00125 0.74635 D184 -1.38359 -0.00319 0.00000 -0.00976 -0.00974 -1.39333 D185 2.95138 0.00084 0.00000 -0.00414 -0.00411 2.94727 D186 -1.93186 -0.00322 0.00000 0.05055 0.05056 -1.88130 D187 0.10706 0.00092 0.00000 0.05029 0.05022 0.15727 D188 2.20191 -0.00305 0.00000 0.05175 0.05169 2.25360 D189 2.25313 0.00738 0.00000 0.06041 0.06044 2.31356 D190 -1.99114 0.01153 0.00000 0.06015 0.06010 -1.93105 D191 0.10371 0.00756 0.00000 0.06161 0.06157 0.16528 D192 0.12509 -0.00090 0.00000 0.05326 0.05323 0.17831 D193 2.16401 0.00324 0.00000 0.05300 0.05289 2.21689 D194 -2.02433 -0.00072 0.00000 0.05446 0.05436 -1.96997 D195 -0.59508 -0.00073 0.00000 -0.03494 -0.03496 -0.63004 D196 -2.64891 -0.00048 0.00000 -0.03671 -0.03672 -2.68564 D197 1.51666 0.00072 0.00000 -0.03815 -0.03812 1.47853 D198 1.57912 0.00133 0.00000 -0.02819 -0.02823 1.55088 D199 -0.47471 0.00158 0.00000 -0.02996 -0.02999 -0.50471 D200 -2.59233 0.00278 0.00000 -0.03140 -0.03139 -2.62372 D201 -2.76080 -0.00089 0.00000 -0.03285 -0.03289 -2.79370 D202 1.46855 -0.00064 0.00000 -0.03462 -0.03466 1.43390 D203 -0.64906 0.00056 0.00000 -0.03606 -0.03605 -0.68512 D204 0.01266 0.00141 0.00000 0.01767 0.01764 0.03030 D205 3.13806 0.00262 0.00000 0.02697 0.02695 -3.11818 D206 -3.13493 0.00039 0.00000 0.00830 0.00828 -3.12664 D207 -0.00952 0.00161 0.00000 0.01760 0.01759 0.00807 D208 -0.00705 -0.00104 0.00000 -0.01700 -0.01698 -0.02403 D209 -3.13579 -0.00199 0.00000 -0.02437 -0.02436 3.12303 D210 3.14002 0.00016 0.00000 -0.00420 -0.00417 3.13585 D211 0.01128 -0.00079 0.00000 -0.01157 -0.01155 -0.00027 Item Value Threshold Converged? Maximum Force 0.029831 0.002500 NO RMS Force 0.004217 0.001667 NO Maximum Displacement 1.166152 0.010000 NO RMS Displacement 0.237706 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H36N7O16P3S)] Deg. of freedom 246 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -11.474848 -2.158062 -2.313840 2 15 0 0.930382 4.259071 -0.737530 3 15 0 3.539113 3.166502 -0.906553 4 15 0 7.811033 -2.110973 -0.166398 5 8 0 2.229063 3.494241 -0.001365 6 8 0 -0.204525 4.221684 0.359419 7 8 0 4.240681 2.010510 -0.073933 8 8 0 6.269867 -2.326978 0.227058 9 8 0 0.496046 3.182120 -1.835729 10 8 0 4.541597 4.400454 -0.700759 11 8 0 8.563672 -3.021304 0.920584 12 8 0 7.931588 -2.986885 -1.508930 13 8 0 -1.258634 0.913040 2.548550 14 8 0 4.133131 -3.775479 -0.519056 15 8 0 3.605666 -0.446275 0.740786 16 8 0 1.298633 5.614014 -1.189372 17 8 0 3.178135 2.861296 -2.320736 18 8 0 8.259440 -0.702836 -0.276118 19 8 0 -3.381151 -0.434984 1.575991 20 8 0 -8.712871 0.029256 0.931447 21 7 0 -4.803843 1.233960 2.164040 22 7 0 -7.816261 -1.285656 -0.692082 23 7 0 -2.634662 -2.890867 0.537196 24 7 0 1.857175 -1.912797 0.846267 25 7 0 -0.222647 -1.220703 1.342341 26 7 0 -1.087661 -4.428519 -0.301604 27 7 0 1.300630 -4.059195 -0.228280 28 6 0 -2.042727 2.588500 0.899992 29 6 0 -2.364862 1.679740 2.148777 30 6 0 -9.977795 -1.151514 -1.910738 31 6 0 -0.604290 3.083442 1.177613 32 6 0 -9.062588 -1.976329 -0.999149 33 6 0 -6.019204 0.461649 1.932468 34 6 0 4.902256 0.918665 -0.758752 35 6 0 -6.366988 0.330622 0.438458 36 6 0 -2.119730 1.788661 -0.411917 37 6 0 -3.012298 3.781007 0.844308 38 6 0 3.309354 -1.825031 0.792295 39 6 0 4.916327 -0.271532 0.188217 40 6 0 3.947836 -2.398024 -0.483882 41 6 0 5.273019 -1.609972 -0.519805 42 6 0 -3.559103 0.729826 1.930330 43 6 0 -7.741672 -0.312220 0.262508 44 6 0 -1.356256 -3.258660 0.315139 45 6 0 1.005117 -2.903088 0.392970 46 6 0 -0.276124 -2.438034 0.696734 47 6 0 1.057050 -0.948298 1.416602 48 6 0 0.191354 -4.748129 -0.535352 49 1 0 -12.144817 -1.181354 -2.960264 50 1 0 1.292260 2.952697 -2.373461 51 1 0 4.275882 5.161252 -1.248195 52 1 0 8.801210 -2.505539 1.709431 53 1 0 8.685159 -2.691864 -2.047770 54 1 0 -1.307272 0.017901 2.144879 55 1 0 3.230457 -4.167343 -0.527543 56 1 0 -4.894376 2.211995 2.403643 57 1 0 -7.006675 -1.472413 -1.267563 58 1 0 -3.376020 -3.535045 0.306101 59 1 0 -2.841957 -2.031393 1.031178 60 1 0 -2.592376 2.357040 2.986019 61 1 0 -10.272708 -0.238655 -1.389365 62 1 0 -9.454243 -0.887735 -2.834984 63 1 0 -0.525044 3.444945 2.207813 64 1 0 0.116001 2.281052 1.045306 65 1 0 -8.811764 -2.930744 -1.473782 66 1 0 -9.573714 -2.185222 -0.055221 67 1 0 -6.847750 0.945418 2.453454 68 1 0 -5.879404 -0.531437 2.367017 69 1 0 4.352992 0.700647 -1.679301 70 1 0 5.931601 1.205593 -0.997728 71 1 0 -6.401712 1.331991 -0.005767 72 1 0 -5.581146 -0.241403 -0.065487 73 1 0 -2.999703 4.361336 1.775573 74 1 0 -1.516078 0.875966 -0.361144 75 1 0 -1.759282 2.385230 -1.251295 76 1 0 -3.151645 1.491999 -0.629112 77 1 0 -2.742751 4.460110 0.030059 78 1 0 -4.037820 3.438285 0.663030 79 1 0 3.746685 -2.305645 1.679647 80 1 0 5.625172 -0.078436 0.998904 81 1 0 3.338175 -2.036315 -1.329520 82 1 0 5.618395 -1.469684 -1.547656 83 1 0 1.477608 -0.056033 1.853242 84 1 0 0.352417 -5.703435 -1.030222 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0745030 0.0225882 0.0187739 808 basis functions, 1584 primitive gaussians, 808 cartesian basis functions 200 alpha electrons 200 beta electrons nuclear repulsion energy 7665.8362972236 Hartrees. NAtoms= 84 NActive= 84 NUniq= 84 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) (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) (A) (A) (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= 9.98D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -3831.29106048 A.U. after 15 cycles Convg = 0.9651D-08 -V/T = 2.0071 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.101387065 RMS 0.013263099 Step number 56 out of a maximum of 457 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.99D-01 RLast= 3.60D-01 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00103 0.00178 0.00227 0.00237 0.00255 Eigenvalues --- 0.00297 0.00309 0.00342 0.00349 0.00463 Eigenvalues --- 0.00594 0.00653 0.00821 0.00994 0.01107 Eigenvalues --- 0.01287 0.01599 0.01743 0.01881 0.01945 Eigenvalues --- 0.02046 0.02086 0.02177 0.02217 0.02228 Eigenvalues --- 0.02323 0.02334 0.02385 0.02455 0.02484 Eigenvalues --- 0.02606 0.02669 0.02841 0.02875 0.02931 Eigenvalues --- 0.02937 0.03040 0.03148 0.03299 0.03525 Eigenvalues --- 0.03781 0.04163 0.04298 0.04469 0.04490 Eigenvalues --- 0.04527 0.04631 0.04790 0.04987 0.05021 Eigenvalues --- 0.05091 0.05158 0.05224 0.05275 0.05316 Eigenvalues --- 0.05386 0.05414 0.05424 0.05467 0.05478 Eigenvalues --- 0.05505 0.05526 0.05556 0.05584 0.05628 Eigenvalues --- 0.05687 0.05740 0.05755 0.05771 0.05803 Eigenvalues --- 0.05957 0.06128 0.06483 0.06672 0.07062 Eigenvalues --- 0.07400 0.07736 0.08753 0.09224 0.09226 Eigenvalues --- 0.09760 0.09801 0.09964 0.10859 0.10904 Eigenvalues --- 0.11665 0.12110 0.12400 0.12886 0.12986 Eigenvalues --- 0.13257 0.13547 0.13709 0.13775 0.14065 Eigenvalues --- 0.14337 0.14374 0.14448 0.14589 0.15309 Eigenvalues --- 0.15506 0.15743 0.15841 0.15945 0.15959 Eigenvalues --- 0.15971 0.15985 0.15998 0.16003 0.16006 Eigenvalues --- 0.16012 0.16028 0.16043 0.16076 0.16122 Eigenvalues --- 0.16130 0.16233 0.16310 0.16524 0.16661 Eigenvalues --- 0.16819 0.17164 0.17871 0.17982 0.18596 Eigenvalues --- 0.19489 0.19934 0.20450 0.20843 0.21321 Eigenvalues --- 0.21648 0.21740 0.21824 0.21920 0.22056 Eigenvalues --- 0.22059 0.22265 0.22349 0.22537 0.22662 Eigenvalues --- 0.23041 0.23228 0.23547 0.24080 0.24363 Eigenvalues --- 0.24802 0.24897 0.24977 0.25036 0.25086 Eigenvalues --- 0.25365 0.25395 0.25604 0.26017 0.26207 Eigenvalues --- 0.26285 0.26465 0.26588 0.26862 0.27319 Eigenvalues --- 0.27605 0.27721 0.28038 0.28739 0.29574 Eigenvalues --- 0.31586 0.33866 0.33949 0.34043 0.34118 Eigenvalues --- 0.34133 0.34219 0.34240 0.34292 0.34301 Eigenvalues --- 0.34330 0.34407 0.34440 0.34474 0.34492 Eigenvalues --- 0.34550 0.34573 0.34594 0.34637 0.34682 Eigenvalues --- 0.34711 0.34893 0.35216 0.35856 0.36532 Eigenvalues --- 0.36941 0.38276 0.38783 0.39219 0.39873 Eigenvalues --- 0.41078 0.41765 0.43215 0.43790 0.44308 Eigenvalues --- 0.44889 0.46254 0.47350 0.48204 0.48914 Eigenvalues --- 0.50267 0.50809 0.51514 0.51571 0.51748 Eigenvalues --- 0.52556 0.52932 0.53421 0.54766 0.55607 Eigenvalues --- 0.56086 0.59127 0.60132 0.61078 0.61218 Eigenvalues --- 0.61877 0.63981 0.64720 0.66022 0.68689 Eigenvalues --- 0.70521 0.74488 0.76649 0.77027 0.77217 Eigenvalues --- 0.79022 0.86420 0.90550 0.93440 0.93977 Eigenvalues --- 0.94158 0.95308 0.97699 0.98916 0.99225 Eigenvalues --- 1.00286 1.00749 1.01175 1.03057 1.45743 Eigenvalues --- 10.559461000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.35807 0.64193 Cosine: 0.997 > 0.970 Length: 1.003 GDIIS step was calculated using 2 of the last 55 vectors. Maximum step size ( 0.500) exceeded in Quadratic search. -- Step size scaled by 0.085 Iteration 1 RMS(Cart)= 0.34729902 RMS(Int)= 0.00821590 Iteration 2 RMS(Cart)= 0.08089855 RMS(Int)= 0.00035124 Iteration 3 RMS(Cart)= 0.00120813 RMS(Int)= 0.00005022 Iteration 4 RMS(Cart)= 0.00000030 RMS(Int)= 0.00005022 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.49308 -0.00048 -0.00005 -0.00046 -0.00051 3.49257 R2 2.54986 0.00013 -0.00000 0.00035 0.00035 2.55020 R3 3.16972 0.00489 -0.00042 0.00446 0.00404 3.17375 R4 2.98356 0.00531 0.00026 0.00090 0.00116 2.98472 R5 3.02032 0.00305 0.00028 -0.00290 -0.00262 3.01770 R6 2.78736 -0.00042 -0.00006 -0.00164 -0.00170 2.78565 R7 3.07219 0.00408 -0.00039 -0.00417 -0.00456 3.06763 R8 3.00090 0.00665 -0.00010 0.00051 0.00040 3.00131 R9 3.02944 -0.00063 -0.00022 0.00466 0.00444 3.03388 R10 2.81776 -0.00036 -0.00001 -0.00018 -0.00019 2.81757 R11 3.03338 0.00079 0.00014 -0.00274 -0.00260 3.03079 R12 3.03341 0.00107 0.00010 0.00008 0.00019 3.03359 R13 3.03779 0.00144 0.00010 0.00039 0.00050 3.03829 R14 2.80034 0.00010 0.00001 0.00026 0.00028 2.80061 R15 2.75463 -0.00529 -0.00008 -0.00043 -0.00050 2.75412 R16 2.73768 0.01359 0.00007 -0.00067 -0.00060 2.73708 R17 2.71596 -0.00001 0.00000 0.00168 0.00168 2.71763 R18 1.86667 0.00225 0.00002 0.00247 0.00249 1.86916 R19 1.84101 0.00087 -0.00002 -0.00023 -0.00025 1.84076 R20 1.83675 -0.00038 -0.00000 -0.00042 -0.00042 1.83632 R21 1.83727 -0.00043 -0.00001 -0.00025 -0.00026 1.83701 R22 2.65329 -0.00249 -0.00001 0.00359 0.00358 2.65687 R23 1.85789 0.00266 -0.00013 0.00180 0.00167 1.85956 R24 2.62730 -0.00079 0.00005 -0.00319 -0.00314 2.62416 R25 1.85968 0.00204 0.00016 -0.00024 -0.00008 1.85960 R26 2.66674 0.02722 0.00001 0.00185 0.00188 2.66861 R27 2.70812 0.01747 0.00001 0.00033 0.00035 2.70847 R28 2.32521 -0.00313 0.00006 0.00027 0.00033 2.32554 R29 2.32007 -0.00168 0.00002 -0.00108 -0.00107 2.31900 R30 2.75615 0.00077 0.00008 -0.00105 -0.00097 2.75518 R31 2.57596 -0.00732 -0.00022 -0.00317 -0.00339 2.57257 R32 1.91055 -0.00066 -0.00003 -0.00050 -0.00053 1.91002 R33 2.75450 -0.00016 0.00000 -0.00103 -0.00102 2.75348 R34 2.58028 0.00033 -0.00001 0.00027 0.00027 2.58054 R35 1.90992 -0.00067 -0.00005 0.00018 0.00013 1.91005 R36 2.54861 -0.00838 0.00005 -0.00007 -0.00002 2.54859 R37 1.90664 -0.00024 -0.00002 0.00003 0.00001 1.90665 R38 1.91384 0.00173 -0.00014 0.00022 0.00008 1.91392 R39 2.75112 -0.00232 0.00010 -0.00261 -0.00252 2.74860 R40 2.61313 -0.00308 -0.00001 -0.00087 -0.00089 2.61224 R41 2.60189 -0.00001 0.00024 0.00276 0.00300 2.60489 R42 2.60588 0.00538 0.00005 0.00148 0.00153 2.60741 R43 2.47644 0.01118 0.00009 -0.00144 -0.00134 2.47510 R44 2.55014 0.00194 -0.00003 0.00007 0.00005 2.55019 R45 2.53017 -0.00576 -0.00005 -0.00054 -0.00057 2.52960 R46 2.54227 0.00054 -0.00005 0.00091 0.00086 2.54313 R47 2.53492 -0.00389 -0.00002 -0.00109 -0.00108 2.53384 R48 2.98139 -0.00088 -0.00037 0.00224 0.00187 2.98326 R49 2.92214 -0.00257 -0.00021 0.00108 0.00087 2.92301 R50 2.90722 -0.00033 -0.00001 -0.00058 -0.00059 2.90663 R51 2.90628 0.00052 0.00003 0.00108 0.00111 2.90738 R52 2.91304 -0.00257 0.00006 -0.00010 -0.00004 2.91300 R53 2.07996 -0.00005 0.00008 -0.00089 -0.00081 2.07916 R54 2.89623 0.00060 0.00003 0.00063 0.00066 2.89689 R55 2.06328 0.00013 0.00000 0.00020 0.00020 2.06348 R56 2.06829 -0.00016 -0.00001 -0.00009 -0.00010 2.06820 R57 2.06860 -0.00106 -0.00001 0.00042 0.00041 2.06902 R58 2.05290 0.00152 0.00009 0.00046 0.00055 2.05345 R59 2.06931 -0.00012 -0.00000 -0.00011 -0.00012 2.06920 R60 2.06654 -0.00022 -0.00001 -0.00014 -0.00014 2.06639 R61 2.90931 -0.00017 0.00006 -0.00387 -0.00381 2.90551 R62 2.06313 -0.00010 -0.00003 0.00052 0.00049 2.06362 R63 2.06542 0.00051 0.00001 0.00070 0.00071 2.06613 R64 2.87432 0.00701 -0.00024 0.00108 0.00084 2.87516 R65 2.06718 -0.00003 -0.00001 0.00035 0.00035 2.06753 R66 2.06922 -0.00047 -0.00006 0.00014 0.00008 2.06930 R67 2.88699 -0.00040 -0.00003 -0.00027 -0.00030 2.88669 R68 2.07120 0.00084 0.00008 0.00024 0.00032 2.07152 R69 2.06899 -0.00016 -0.00002 0.00050 0.00047 2.06946 R70 2.07008 -0.00038 -0.00005 0.00011 0.00006 2.07014 R71 2.06177 0.00128 0.00007 0.00094 0.00100 2.06278 R72 2.07012 0.00026 -0.00002 0.00060 0.00058 2.07070 R73 2.07371 0.00029 0.00004 0.00042 0.00046 2.07416 R74 2.06736 -0.00040 -0.00003 -0.00048 -0.00051 2.06685 R75 2.07183 -0.00025 -0.00001 -0.00102 -0.00103 2.07079 R76 2.90588 -0.00362 0.00028 0.00101 0.00128 2.90716 R77 2.07839 0.00004 0.00003 0.00033 0.00036 2.07875 R78 2.93969 -0.00627 0.00020 -0.00492 -0.00473 2.93496 R79 2.06747 0.00077 0.00011 -0.00083 -0.00071 2.06675 R80 2.91436 -0.02234 0.00007 0.00297 0.00303 2.91740 R81 2.08524 0.00015 -0.00001 0.00034 0.00032 2.08556 R82 2.06616 0.00024 0.00002 0.00029 0.00031 2.06646 R83 2.66292 0.01119 -0.00002 0.00206 0.00202 2.66495 R84 2.63895 -0.00939 -0.00006 0.00169 0.00161 2.64055 R85 2.03851 0.00049 0.00003 -0.00032 -0.00028 2.03822 R86 2.05576 -0.00013 -0.00003 0.00020 0.00017 2.05593 A1 1.68348 -0.00005 0.00001 -0.00036 -0.00035 1.68313 A2 1.81401 0.02507 -0.00010 -0.01284 -0.01295 1.80106 A3 1.77698 0.00001 0.00030 0.00311 0.00342 1.78040 A4 1.93907 -0.01234 0.00018 0.00409 0.00425 1.94332 A5 1.84014 0.02653 -0.00064 0.00601 0.00538 1.84552 A6 1.99770 -0.03358 0.00013 -0.00061 -0.00049 1.99721 A7 2.06727 0.00177 0.00011 -0.00105 -0.00095 2.06633 A8 1.78321 0.06662 -0.00000 -0.01268 -0.01268 1.77053 A9 1.85174 -0.05492 -0.00002 0.00194 0.00191 1.85365 A10 1.95438 0.01495 0.00022 0.00034 0.00057 1.95495 A11 1.78928 -0.02301 0.00014 -0.00112 -0.00099 1.78829 A12 2.04342 -0.00839 -0.00020 0.00865 0.00845 2.05187 A13 2.01605 0.00433 -0.00013 0.00100 0.00086 2.01691 A14 1.78020 -0.00061 -0.00006 0.00059 0.00053 1.78073 A15 1.77561 0.00138 0.00012 -0.00078 -0.00066 1.77495 A16 2.02255 -0.00073 0.00002 0.00074 0.00077 2.02331 A17 1.79401 -0.00011 -0.00001 0.00206 0.00205 1.79606 A18 2.03437 -0.00016 -0.00008 -0.00210 -0.00217 2.03220 A19 2.01888 0.00035 0.00001 -0.00019 -0.00017 2.01871 A20 2.06174 -0.03684 -0.00012 0.02955 0.02944 2.09118 A21 2.22132 0.10139 -0.00063 -0.01474 -0.01537 2.20595 A22 2.09732 -0.02878 -0.00007 0.00235 0.00227 2.09959 A23 2.06169 -0.00229 -0.00000 -0.00468 -0.00469 2.05701 A24 1.88757 0.00186 0.00024 0.00651 0.00675 1.89432 A25 1.93736 -0.00068 0.00034 -0.00389 -0.00355 1.93381 A26 1.94254 -0.00051 -0.00008 -0.00299 -0.00308 1.93946 A27 1.93440 -0.00024 -0.00005 -0.00064 -0.00069 1.93371 A28 1.91909 0.00349 -0.00003 -0.01687 -0.01690 1.90219 A29 1.84677 -0.00024 -0.00007 -0.00007 -0.00014 1.84663 A30 1.90207 -0.01576 -0.00068 0.00452 0.00386 1.90593 A31 2.13870 0.00045 0.00014 -0.00566 -0.00608 2.13262 A32 2.06606 0.00065 -0.00015 0.00669 0.00598 2.07204 A33 2.07164 -0.00101 -0.00025 0.00603 0.00522 2.07686 A34 2.13151 -0.00064 -0.00012 0.00097 0.00084 2.13236 A35 2.06850 0.00062 0.00010 0.00073 0.00082 2.06932 A36 2.07836 0.00001 -0.00002 -0.00095 -0.00098 2.07738 A37 2.07679 -0.00336 0.00002 -0.00137 -0.00134 2.07545 A38 2.10106 0.00357 -0.00019 0.00268 0.00249 2.10355 A39 2.09804 -0.00011 -0.00001 -0.00095 -0.00095 2.09708 A40 2.27268 -0.05247 -0.00076 0.00220 0.00139 2.27407 A41 2.15651 0.05026 0.00083 -0.00214 -0.00135 2.15516 A42 1.85394 0.00219 -0.00008 -0.00026 -0.00041 1.85353 A43 1.82131 0.00683 0.00003 -0.00124 -0.00123 1.82008 A44 2.06787 0.00125 -0.00005 0.00062 0.00057 2.06844 A45 1.94488 0.00315 0.00019 0.00034 0.00053 1.94540 A46 1.80513 0.00196 0.00001 0.00705 0.00707 1.81220 A47 1.94474 0.00565 0.00004 -0.00482 -0.00478 1.93996 A48 1.92471 -0.00667 0.00008 0.00429 0.00439 1.92910 A49 1.94558 -0.00080 -0.00041 -0.00309 -0.00349 1.94209 A50 1.92279 -0.00168 0.00005 -0.00549 -0.00545 1.91733 A51 1.91846 0.00136 0.00020 0.00218 0.00237 1.92083 A52 1.95955 -0.00126 -0.00062 0.00304 0.00240 1.96195 A53 1.89045 0.00853 0.00004 -0.00395 -0.00390 1.88655 A54 1.85698 -0.00133 0.00057 0.00102 0.00159 1.85857 A55 1.98337 -0.00312 0.00019 -0.00299 -0.00281 1.98056 A56 1.86486 0.00110 0.00025 -0.00061 -0.00036 1.86450 A57 1.90376 -0.00420 -0.00039 0.00395 0.00357 1.90733 A58 1.89683 0.00010 0.00002 0.00037 0.00039 1.89722 A59 1.91840 -0.00018 -0.00003 -0.00038 -0.00041 1.91799 A60 1.91187 0.00007 0.00001 0.00062 0.00062 1.91249 A61 1.90416 0.00002 -0.00003 -0.00035 -0.00038 1.90378 A62 1.92445 -0.00006 0.00000 0.00007 0.00007 1.92452 A63 1.90810 0.00005 0.00003 -0.00033 -0.00030 1.90780 A64 1.98698 -0.02273 -0.00041 -0.01490 -0.01535 1.97163 A65 1.82401 -0.00003 0.00008 0.00813 0.00823 1.83224 A66 1.90345 0.01504 0.00044 0.00013 0.00049 1.90394 A67 1.91985 -0.00351 0.00012 0.00412 0.00427 1.92412 A68 1.93746 0.01316 -0.00019 -0.00125 -0.00149 1.93596 A69 1.88656 -0.00199 0.00001 0.00521 0.00521 1.89177 A70 1.96155 -0.00032 0.00005 -0.00247 -0.00242 1.95913 A71 1.88436 -0.00010 -0.00003 0.00102 0.00099 1.88535 A72 1.88422 0.00024 -0.00002 0.00108 0.00106 1.88528 A73 1.92627 0.00044 0.00002 0.00156 0.00158 1.92785 A74 1.91463 -0.00014 -0.00000 -0.00088 -0.00089 1.91375 A75 1.89094 -0.00013 -0.00001 -0.00023 -0.00025 1.89069 A76 1.96859 0.00173 0.00033 -0.00335 -0.00302 1.96557 A77 1.89863 -0.00070 -0.00030 0.00448 0.00418 1.90281 A78 1.88748 -0.00077 0.00005 -0.00261 -0.00256 1.88493 A79 1.90642 -0.00049 -0.00005 0.00123 0.00118 1.90760 A80 1.91494 0.00007 -0.00006 0.00152 0.00145 1.91639 A81 1.88594 0.00010 0.00003 -0.00122 -0.00119 1.88475 A82 1.87514 0.07904 0.00032 -0.00543 -0.00512 1.87002 A83 1.89516 -0.00332 0.00002 0.00344 0.00345 1.89861 A84 1.91236 -0.04694 0.00001 -0.00197 -0.00195 1.91041 A85 1.95262 -0.01199 -0.00018 -0.00444 -0.00462 1.94800 A86 1.90946 -0.02389 -0.00033 0.00676 0.00644 1.91589 A87 1.91833 0.00739 0.00016 0.00145 0.00161 1.91994 A88 1.92927 -0.00142 -0.00019 0.00166 0.00147 1.93075 A89 1.89940 0.00074 0.00009 0.00118 0.00128 1.90067 A90 1.90603 0.00103 0.00022 -0.00033 -0.00011 1.90593 A91 1.88520 -0.00018 -0.00007 -0.00333 -0.00340 1.88180 A92 1.95303 0.00060 0.00008 0.00270 0.00278 1.95581 A93 1.88970 -0.00076 -0.00014 -0.00201 -0.00215 1.88755 A94 1.94558 -0.00084 -0.00021 -0.00128 -0.00149 1.94409 A95 1.93397 0.00001 0.00002 -0.00204 -0.00203 1.93194 A96 1.93587 -0.00023 0.00008 -0.00035 -0.00027 1.93561 A97 1.88512 0.00033 -0.00002 0.00146 0.00145 1.88657 A98 1.87827 0.00063 0.00015 0.00062 0.00077 1.87904 A99 1.88257 0.00016 -0.00002 0.00180 0.00178 1.88435 A100 1.95207 -0.00027 -0.00000 -0.00177 -0.00178 1.95029 A101 1.93151 -0.00033 0.00004 -0.00396 -0.00393 1.92759 A102 1.93189 0.00095 -0.00008 0.00722 0.00715 1.93904 A103 1.87604 0.00013 -0.00003 -0.00091 -0.00095 1.87509 A104 1.89270 -0.00016 0.00009 -0.00038 -0.00030 1.89240 A105 1.87701 -0.00036 -0.00002 -0.00032 -0.00033 1.87667 A106 1.84388 0.03648 0.00076 -0.00971 -0.00897 1.83491 A107 1.81995 0.00306 -0.00003 -0.00050 -0.00057 1.81938 A108 1.95293 -0.00956 -0.00019 0.00169 0.00152 1.95446 A109 2.00697 -0.04592 0.00024 -0.00453 -0.00431 2.00266 A110 1.91812 0.00569 -0.00047 0.00893 0.00846 1.92658 A111 1.91946 0.01046 -0.00026 0.00311 0.00285 1.92231 A112 1.90394 0.02230 0.00034 -0.00852 -0.00817 1.89577 A113 1.85489 -0.00270 0.00017 -0.00078 -0.00063 1.85426 A114 1.90537 0.00542 0.00011 0.00011 0.00022 1.90559 A115 1.97361 -0.02116 0.00001 -0.00050 -0.00051 1.97310 A116 1.90627 0.00046 0.00010 0.00189 0.00197 1.90825 A117 1.91830 -0.00330 -0.00072 0.00756 0.00684 1.92513 A118 2.03254 0.00089 -0.00013 0.00191 0.00178 2.03432 A119 1.97268 -0.00683 -0.00045 0.00429 0.00382 1.97650 A120 1.95952 -0.00034 0.00019 0.00049 0.00068 1.96020 A121 1.75759 -0.00097 0.00003 0.00396 0.00395 1.76154 A122 1.85924 0.00052 0.00016 -0.00571 -0.00556 1.85368 A123 1.86439 0.00759 0.00023 -0.00568 -0.00544 1.85895 A124 1.93024 -0.00505 -0.00012 0.00424 0.00410 1.93434 A125 1.90600 -0.01058 0.00004 0.00238 0.00241 1.90841 A126 1.91074 0.00326 0.00015 -0.00542 -0.00527 1.90547 A127 1.80495 0.01462 0.00004 0.00384 0.00385 1.80880 A128 1.97132 -0.00411 -0.00006 -0.00019 -0.00022 1.97111 A129 1.93788 0.00178 -0.00006 -0.00421 -0.00427 1.93361 A130 2.13121 -0.00270 0.00032 -0.00262 -0.00231 2.12890 A131 2.10844 0.00461 -0.00026 -0.00277 -0.00304 2.10540 A132 2.04343 -0.00192 -0.00007 0.00551 0.00543 2.04886 A133 2.13648 0.00044 -0.00004 0.00157 0.00151 2.13800 A134 2.13178 -0.00187 -0.00021 0.00143 0.00121 2.13299 A135 2.01491 0.00144 0.00025 -0.00295 -0.00272 2.01219 A136 2.09477 -0.01067 -0.00021 -0.00430 -0.00450 2.09027 A137 2.12137 0.01013 0.00008 0.00317 0.00326 2.12463 A138 2.06694 0.00054 0.00013 0.00101 0.00109 2.06803 A139 2.25422 -0.01290 -0.00002 -0.00039 -0.00039 2.25384 A140 1.82920 0.00935 0.00014 -0.00088 -0.00075 1.82845 A141 2.19959 0.00356 -0.00011 0.00111 0.00096 2.20055 A142 2.30581 0.01410 0.00006 0.00189 0.00197 2.30778 A143 1.93933 -0.00815 -0.00003 0.00093 0.00088 1.94021 A144 2.03803 -0.00596 -0.00004 -0.00274 -0.00285 2.03518 A145 1.98056 -0.01019 -0.00004 0.00092 0.00087 1.98142 A146 2.11827 0.00498 0.00011 -0.00148 -0.00136 2.11691 A147 2.18411 0.00524 -0.00007 0.00054 0.00048 2.18460 A148 2.24899 -0.00255 -0.00012 -0.00036 -0.00067 2.24832 A149 2.01581 0.00142 0.00006 0.00045 0.00031 2.01612 A150 2.01829 0.00113 0.00002 0.00041 0.00023 2.01852 D1 3.02561 -0.00001 -0.00021 -0.00409 -0.00430 3.02132 D2 0.94285 0.00001 -0.00017 -0.00366 -0.00383 0.93902 D3 -1.15399 0.00002 -0.00018 -0.00341 -0.00359 -1.15758 D4 3.00348 0.06603 -0.00067 -0.08006 -0.08073 2.92275 D5 1.09427 0.02974 -0.00005 -0.08360 -0.08364 1.01063 D6 -1.12293 0.03442 -0.00048 -0.08659 -0.08708 -1.21001 D7 -0.80395 -0.01244 -0.00035 -0.04886 -0.04919 -0.85314 D8 1.05827 0.00573 -0.00028 -0.04806 -0.04836 1.00991 D9 -2.92202 0.00474 -0.00058 -0.04478 -0.04538 -2.96739 D10 -0.93163 0.01675 -0.00116 0.06341 0.06226 -0.86938 D11 -2.82075 -0.01866 -0.00096 0.07433 0.07338 -2.74738 D12 1.19966 0.00200 -0.00063 0.07043 0.06979 1.26945 D13 -2.77475 -0.02241 0.00222 0.04168 0.04389 -2.73085 D14 1.64026 -0.00466 0.00208 0.04695 0.04903 1.68929 D15 -0.57385 0.01953 0.00211 0.04406 0.04617 -0.52768 D16 2.50021 0.08634 0.00154 0.07301 0.07452 2.57473 D17 -1.86693 0.04135 0.00157 0.07077 0.07233 -1.79460 D18 0.35867 0.02261 0.00138 0.07698 0.07839 0.43706 D19 -1.38724 0.02344 -0.00074 -0.02339 -0.02413 -1.41137 D20 3.03213 -0.02309 -0.00078 -0.00979 -0.01057 3.02156 D21 0.78923 0.00298 -0.00056 -0.02075 -0.02131 0.76792 D22 3.10364 -0.00052 0.00161 -0.04958 -0.04796 3.05567 D23 -1.32987 -0.00042 0.00162 -0.04745 -0.04583 -1.37570 D24 0.87523 0.00062 0.00174 -0.04782 -0.04608 0.82916 D25 -1.60548 0.00073 0.00037 -0.03519 -0.03482 -1.64030 D26 2.84237 -0.00053 0.00026 -0.03511 -0.03485 2.80752 D27 0.61532 -0.00079 0.00031 -0.03512 -0.03481 0.58050 D28 2.75780 0.00028 0.00036 -0.00037 -0.00002 2.75778 D29 -1.68652 0.00001 0.00033 0.00060 0.00092 -1.68560 D30 0.55030 -0.00005 0.00023 -0.00061 -0.00039 0.54991 D31 -2.00574 -0.02095 0.00033 -0.11892 -0.11861 -2.12436 D32 2.18233 -0.00403 0.00037 -0.12108 -0.12068 2.06165 D33 0.16839 -0.00850 0.00012 -0.13124 -0.13112 0.03728 D34 -2.71103 -0.01590 -0.00348 0.03815 0.03467 -2.67636 D35 -0.59613 0.01391 -0.00349 0.03161 0.02812 -0.56801 D36 1.49929 -0.00700 -0.00328 0.03429 0.03100 1.53029 D37 -1.63152 0.00631 -0.00023 0.06968 0.06945 -1.56208 D38 2.67657 -0.00257 -0.00024 0.06147 0.06124 2.73781 D39 0.55151 -0.00014 -0.00028 0.06856 0.06828 0.61980 D40 -1.66312 0.00200 -0.00386 -0.02547 -0.02932 -1.69244 D41 0.54121 0.00348 -0.00402 -0.03014 -0.03416 0.50705 D42 2.58583 0.00215 -0.00416 -0.02697 -0.03113 2.55470 D43 1.15655 0.00262 0.00019 0.00100 0.00119 1.15773 D44 -3.10371 -0.00322 -0.00020 0.01087 0.01066 -3.09305 D45 -0.99322 0.00147 -0.00009 0.00692 0.00683 -0.98638 D46 -2.76332 0.03071 -0.00251 0.01643 0.01391 -2.74941 D47 -0.64101 -0.00298 -0.00188 0.00645 0.00458 -0.63644 D48 1.43294 0.00643 -0.00230 0.01072 0.00842 1.44136 D49 2.43372 -0.00916 0.00322 -0.00137 0.00185 2.43558 D50 0.30057 0.00525 0.00291 0.00449 0.00739 0.30796 D51 -1.76758 0.00782 0.00361 -0.00406 -0.00045 -1.76803 D52 -1.31062 -0.00086 0.00150 -0.03902 -0.03753 -1.34815 D53 2.85461 -0.00088 0.00156 -0.04151 -0.03996 2.81465 D54 0.81034 -0.00020 0.00167 -0.04106 -0.03940 0.77094 D55 1.70431 -0.00014 -0.00061 0.02700 0.02640 1.73071 D56 -0.41365 -0.00016 -0.00055 0.02451 0.02397 -0.38968 D57 -2.45792 0.00052 -0.00044 0.02496 0.02453 -2.43339 D58 -0.06887 -0.00011 -0.00120 0.03489 0.03370 -0.03517 D59 3.08782 0.00042 -0.00035 0.02592 0.02557 3.11339 D60 -3.08341 -0.00095 0.00091 -0.03137 -0.03046 -3.11387 D61 0.07328 -0.00042 0.00176 -0.04034 -0.03858 0.03470 D62 1.39392 -0.00011 -0.00043 0.01048 0.01005 1.40397 D63 -2.76072 0.00017 -0.00040 0.01157 0.01117 -2.74955 D64 -0.71994 0.00009 -0.00045 0.01241 0.01196 -0.70798 D65 -1.64135 -0.00006 -0.00003 0.00236 0.00233 -1.63901 D66 0.48720 0.00022 0.00000 0.00345 0.00345 0.49065 D67 2.52798 0.00015 -0.00004 0.00429 0.00424 2.53222 D68 0.01640 0.00058 0.00014 0.01185 0.01199 0.02839 D69 -3.11998 0.00013 0.00037 0.00304 0.00342 -3.11657 D70 3.05109 0.00056 -0.00026 0.02012 0.01985 3.07094 D71 -0.08529 0.00012 -0.00003 0.01131 0.01128 -0.07402 D72 0.08804 -0.00012 -0.00025 0.01406 0.01380 0.10183 D73 -3.06914 0.00007 0.00027 0.00434 0.00462 -3.06453 D74 3.10035 0.00075 -0.00174 0.01723 0.01548 3.11584 D75 -0.05683 0.00094 -0.00122 0.00751 0.00630 -0.05053 D76 2.63499 -0.00265 0.00170 -0.01304 -0.01133 2.62367 D77 0.63837 -0.00585 0.00111 -0.00388 -0.00278 0.63559 D78 -1.53845 0.01052 0.00165 -0.01189 -0.01025 -1.54869 D79 -0.52003 -0.00367 0.00100 -0.03479 -0.03377 -0.55380 D80 -2.51665 -0.00688 0.00041 -0.02563 -0.02522 -2.54188 D81 1.58972 0.00950 0.00095 -0.03364 -0.03269 1.55702 D82 -0.00324 -0.00029 -0.00093 -0.01138 -0.01233 -0.01557 D83 -3.12576 -0.00150 -0.00166 -0.00235 -0.00405 -3.12982 D84 -3.13318 0.00021 -0.00034 0.00751 0.00717 -3.12601 D85 0.02748 -0.00100 -0.00107 0.01653 0.01545 0.04293 D86 3.12862 0.00234 0.00150 0.00060 0.00206 3.13068 D87 0.00994 0.00111 0.00119 0.00118 0.00235 0.01229 D88 -0.02365 0.00105 0.00093 -0.01667 -0.01575 -0.03941 D89 3.14085 -0.00018 0.00062 -0.01609 -0.01546 3.12539 D90 -3.13805 -0.00048 -0.00087 0.01576 0.01491 -3.12314 D91 0.01013 -0.00063 -0.00038 0.00247 0.00209 0.01221 D92 0.00849 -0.00027 -0.00034 0.00880 0.00846 0.01695 D93 3.12615 0.00099 -0.00002 0.00816 0.00812 3.13428 D94 3.11386 0.00025 0.00085 -0.01548 -0.01462 3.09924 D95 -0.01263 -0.00002 0.00035 -0.00609 -0.00576 -0.01838 D96 0.01060 -0.00022 0.00079 -0.02026 -0.01948 -0.00888 D97 3.13652 0.00050 -0.00085 0.02109 0.02023 -3.12643 D98 -3.12132 -0.00163 -0.00055 0.00336 0.00282 -3.11851 D99 -0.00253 -0.00018 0.00033 -0.00745 -0.00711 -0.00964 D100 -0.00271 0.00030 -0.00110 0.02630 0.02520 0.02250 D101 -3.12861 -0.00042 0.00054 -0.01510 -0.01455 3.14002 D102 -0.68464 -0.00040 -0.00136 -0.04484 -0.04619 -0.73083 D103 -2.83775 -0.00841 -0.00107 -0.03963 -0.04069 -2.87844 D104 1.34486 -0.00202 -0.00087 -0.04233 -0.04319 1.30167 D105 1.40741 0.00264 -0.00182 -0.04675 -0.04857 1.35884 D106 -0.74570 -0.00537 -0.00152 -0.04155 -0.04307 -0.78876 D107 -2.84627 0.00102 -0.00132 -0.04425 -0.04557 -2.89184 D108 -2.74028 0.00359 -0.00147 -0.04429 -0.04577 -2.78605 D109 1.38979 -0.00442 -0.00118 -0.03908 -0.04027 1.34953 D110 -0.71078 0.00196 -0.00098 -0.04178 -0.04277 -0.75355 D111 -2.86650 0.02040 -0.00015 -0.03710 -0.03724 -2.90373 D112 -0.82631 0.00360 -0.00024 -0.03346 -0.03370 -0.86001 D113 1.26090 0.00723 -0.00027 -0.02508 -0.02537 1.23554 D114 1.32520 0.01294 -0.00000 -0.03401 -0.03398 1.29123 D115 -2.91779 -0.00386 -0.00009 -0.03036 -0.03044 -2.94823 D116 -0.83058 -0.00023 -0.00012 -0.02198 -0.02211 -0.85269 D117 -0.80952 0.01293 -0.00002 -0.03084 -0.03086 -0.84037 D118 1.23067 -0.00387 -0.00011 -0.02719 -0.02732 1.20335 D119 -2.96530 -0.00024 -0.00014 -0.01882 -0.01899 -2.98429 D120 -0.90100 -0.00309 0.00058 -0.00120 -0.00062 -0.90162 D121 -3.00107 -0.00295 0.00073 -0.00082 -0.00009 -3.00116 D122 1.19169 -0.00301 0.00069 -0.00151 -0.00082 1.19087 D123 1.10589 0.00233 0.00038 0.00266 0.00304 1.10893 D124 -0.99419 0.00247 0.00053 0.00304 0.00358 -0.99061 D125 -3.08461 0.00241 0.00048 0.00235 0.00284 -3.08176 D126 -3.04008 0.00060 0.00031 -0.00490 -0.00460 -3.04468 D127 1.14302 0.00074 0.00046 -0.00451 -0.00406 1.13896 D128 -0.94740 0.00068 0.00041 -0.00520 -0.00479 -0.95219 D129 0.96786 -0.00181 -0.00045 -0.02352 -0.02398 0.94388 D130 3.05910 -0.00204 -0.00046 -0.02854 -0.02900 3.03010 D131 -1.14481 -0.00208 -0.00050 -0.02685 -0.02736 -1.17217 D132 -1.01380 0.00052 -0.00054 -0.03134 -0.03188 -1.04568 D133 1.07744 0.00029 -0.00055 -0.03636 -0.03690 1.04054 D134 -3.12647 0.00025 -0.00060 -0.03467 -0.03526 3.12145 D135 3.11875 0.00174 -0.00020 -0.02523 -0.02543 3.09332 D136 -1.07320 0.00151 -0.00021 -0.03024 -0.03045 -1.10365 D137 1.00608 0.00147 -0.00026 -0.02856 -0.02881 0.97727 D138 -0.51459 -0.00017 0.00154 0.03481 0.03634 -0.47825 D139 2.61211 -0.00076 0.00071 0.04366 0.04436 2.65647 D140 1.67580 0.00254 0.00089 0.03358 0.03447 1.71027 D141 -1.48068 0.00195 0.00006 0.04243 0.04249 -1.43819 D142 -2.52890 -0.00097 0.00105 0.03363 0.03469 -2.49422 D143 0.59780 -0.00156 0.00022 0.04248 0.04270 0.64050 D144 3.08401 0.00005 0.00022 -0.00311 -0.00289 3.08112 D145 0.97946 0.00009 0.00022 -0.00383 -0.00361 0.97584 D146 -1.10284 0.00006 0.00023 -0.00396 -0.00373 -1.10657 D147 -1.10753 -0.00009 0.00018 -0.00355 -0.00337 -1.11090 D148 3.07110 -0.00005 0.00018 -0.00428 -0.00410 3.06700 D149 0.98881 -0.00008 0.00018 -0.00440 -0.00422 0.98459 D150 0.98822 -0.00005 0.00020 -0.00413 -0.00394 0.98428 D151 -1.11633 -0.00002 0.00019 -0.00486 -0.00467 -1.12100 D152 3.08456 -0.00005 0.00020 -0.00499 -0.00479 3.07977 D153 -3.00279 0.00041 0.00114 -0.01212 -0.01098 -3.01377 D154 -0.93514 -0.00019 0.00100 -0.01448 -0.01348 -0.94862 D155 1.12445 -0.00010 0.00101 -0.01640 -0.01539 1.10905 D156 -0.88926 0.00033 0.00094 -0.00778 -0.00685 -0.89611 D157 1.17838 -0.00028 0.00080 -0.01014 -0.00935 1.16904 D158 -3.04521 -0.00019 0.00081 -0.01207 -0.01126 -3.05647 D159 1.17506 0.00019 0.00091 -0.00764 -0.00673 1.16833 D160 -3.04047 -0.00041 0.00076 -0.01000 -0.00924 -3.04971 D161 -0.98088 -0.00032 0.00077 -0.01193 -0.01115 -0.99203 D162 0.83367 0.04516 0.00110 0.05778 0.05889 0.89256 D163 2.89359 0.04356 0.00155 0.05082 0.05238 2.94597 D164 -1.24765 0.02509 0.00070 0.06158 0.06229 -1.18536 D165 -1.24475 0.00610 0.00097 0.05960 0.06056 -1.18419 D166 0.81517 0.00449 0.00143 0.05263 0.05405 0.86923 D167 2.95712 -0.01398 0.00057 0.06340 0.06397 3.02109 D168 2.90840 0.02131 0.00111 0.05604 0.05714 2.96555 D169 -1.31486 0.01971 0.00157 0.04907 0.05064 -1.26422 D170 0.82709 0.00124 0.00071 0.05984 0.06055 0.88764 D171 0.78592 -0.00075 0.00041 -0.02276 -0.02234 0.76358 D172 -2.36087 -0.00030 0.00018 -0.01397 -0.01379 -2.37466 D173 -1.29035 -0.00072 0.00045 -0.02313 -0.02268 -1.31303 D174 1.84604 -0.00026 0.00022 -0.01434 -0.01413 1.83192 D175 2.91446 -0.00002 0.00062 -0.02013 -0.01950 2.89496 D176 -0.23233 0.00043 0.00039 -0.01134 -0.01095 -0.24328 D177 2.84296 -0.00649 -0.00044 -0.00629 -0.00672 2.83623 D178 0.70328 0.00219 0.00016 -0.01547 -0.01530 0.68798 D179 -1.23931 -0.00587 -0.00015 -0.00900 -0.00914 -1.24845 D180 -1.42976 0.01667 0.00059 -0.02064 -0.02004 -1.44981 D181 2.71375 0.02535 0.00119 -0.02981 -0.02862 2.68513 D182 0.77116 0.01730 0.00088 -0.02335 -0.02246 0.74870 D183 0.74635 -0.00225 -0.00007 -0.00957 -0.00964 0.73671 D184 -1.39333 0.00644 0.00053 -0.01875 -0.01821 -1.41154 D185 2.94727 -0.00162 0.00022 -0.01228 -0.01206 2.93521 D186 -1.88130 0.00016 -0.00276 -0.01929 -0.02205 -1.90335 D187 0.15727 -0.00652 -0.00275 -0.01251 -0.01524 0.14204 D188 2.25360 0.00267 -0.00283 -0.01526 -0.01808 2.23552 D189 2.31356 -0.01328 -0.00330 -0.00800 -0.01130 2.30226 D190 -1.93105 -0.01997 -0.00329 -0.00122 -0.00449 -1.93553 D191 0.16528 -0.01077 -0.00337 -0.00397 -0.00733 0.15794 D192 0.17831 0.00333 -0.00291 -0.01564 -0.01855 0.15977 D193 2.21689 -0.00335 -0.00289 -0.00886 -0.01174 2.20515 D194 -1.96997 0.00584 -0.00297 -0.01161 -0.01458 -1.98455 D195 -0.63004 0.00066 0.00191 0.01570 0.01761 -0.61243 D196 -2.68564 0.00368 0.00201 0.00775 0.00976 -2.67588 D197 1.47853 -0.00108 0.00208 0.00784 0.00993 1.48846 D198 1.55088 -0.00250 0.00154 0.02284 0.02441 1.57529 D199 -0.50471 0.00052 0.00164 0.01489 0.01656 -0.48815 D200 -2.62372 -0.00424 0.00172 0.01499 0.01673 -2.60699 D201 -2.79370 0.00010 0.00180 0.01637 0.01817 -2.77553 D202 1.43390 0.00312 0.00189 0.00841 0.01032 1.44421 D203 -0.68512 -0.00164 0.00197 0.00851 0.01049 -0.67463 D204 0.03030 -0.00016 -0.00096 0.01689 0.01594 0.04624 D205 -3.11818 0.00000 -0.00147 0.03079 0.02933 -3.08885 D206 -3.12664 -0.00007 -0.00045 0.00728 0.00682 -3.11982 D207 0.00807 0.00009 -0.00096 0.02118 0.02021 0.02828 D208 -0.02403 0.00113 0.00093 -0.01223 -0.01131 -0.03534 D209 3.12303 0.00092 0.00133 -0.02329 -0.02195 3.10109 D210 3.13585 0.00021 0.00023 -0.00356 -0.00335 3.13250 D211 -0.00027 0.00000 0.00063 -0.01462 -0.01398 -0.01426 Item Value Threshold Converged? Maximum Force 0.101387 0.002500 NO RMS Force 0.013263 0.001667 NO Maximum Displacement 1.989882 0.010000 NO RMS Displacement 0.421242 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H36N7O16P3S)] Deg. of freedom 246 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -11.983032 -1.752455 -1.731610 2 15 0 0.834727 4.185024 -0.797627 3 15 0 3.508196 3.184177 -0.931122 4 15 0 7.945343 -1.746775 0.385294 5 8 0 2.186868 3.524702 -0.051746 6 8 0 -0.288977 4.044555 0.303377 7 8 0 4.203968 2.071506 -0.036518 8 8 0 6.397270 -2.144374 0.518091 9 8 0 0.495986 3.085533 -1.905082 10 8 0 4.497192 4.436847 -0.757311 11 8 0 8.607797 -2.573878 1.591142 12 8 0 8.387572 -2.587097 -0.912121 13 8 0 -1.182265 0.476229 2.194673 14 8 0 4.474068 -3.731811 -0.488408 15 8 0 3.556467 -0.441207 0.639844 16 8 0 1.087134 5.568953 -1.238095 17 8 0 3.166299 2.824708 -2.337165 18 8 0 8.239987 -0.295020 0.340821 19 8 0 -3.465382 -0.661603 1.373819 20 8 0 -8.794177 -0.028294 1.420059 21 7 0 -4.734193 0.992665 2.265802 22 7 0 -8.141404 -1.128720 -0.459925 23 7 0 -2.420688 -3.170707 -0.611579 24 7 0 1.902201 -1.996298 0.474648 25 7 0 -0.264420 -1.419224 0.647116 26 7 0 -0.684934 -4.630863 -1.161232 27 7 0 1.636070 -4.151932 -0.688383 28 6 0 -2.075288 2.388183 0.887651 29 6 0 -2.285833 1.334210 2.043948 30 6 0 -10.423235 -0.822038 -1.389329 31 6 0 -0.607799 2.843711 1.065217 32 6 0 -9.432295 -1.762623 -0.694107 33 6 0 -5.994733 0.276736 2.110292 34 6 0 4.965668 1.006678 -0.656054 35 6 0 -6.524558 0.318738 0.667548 36 6 0 -2.297919 1.748789 -0.493447 37 6 0 -3.020783 3.587761 1.072300 38 6 0 3.336062 -1.835943 0.658744 39 6 0 4.922333 -0.184509 0.289494 40 6 0 4.197614 -2.370997 -0.498033 41 6 0 5.458663 -1.492037 -0.354626 42 6 0 -3.546068 0.465540 1.861132 43 6 0 -7.926069 -0.284110 0.591279 44 6 0 -1.108826 -3.482970 -0.592187 45 6 0 1.185405 -3.022624 -0.111628 46 6 0 -0.150470 -2.624361 -0.015049 47 6 0 0.970731 -1.088163 0.930464 48 6 0 0.627835 -4.892404 -1.171124 49 1 0 -12.696986 -0.694646 -2.170344 50 1 0 1.323776 2.877086 -2.404751 51 1 0 4.239141 5.166034 -1.349377 52 1 0 8.676172 -2.029491 2.393170 53 1 0 9.180573 -2.200177 -1.320081 54 1 0 -1.358857 -0.360947 1.708587 55 1 0 3.610529 -4.181733 -0.630671 56 1 0 -4.752024 1.932360 2.637616 57 1 0 -7.409758 -1.254425 -1.145866 58 1 0 -3.077393 -3.845232 -0.974548 59 1 0 -2.754349 -2.323223 -0.168625 60 1 0 -2.369577 1.903004 2.982028 61 1 0 -10.632301 0.024874 -0.732536 62 1 0 -10.001256 -0.454917 -2.330053 63 1 0 -0.418270 3.112465 2.109537 64 1 0 0.081063 2.051542 0.784639 65 1 0 -9.264681 -2.658418 -1.301082 66 1 0 -9.836950 -2.073352 0.273064 67 1 0 -6.737638 0.714345 2.780441 68 1 0 -5.833954 -0.760692 2.415758 69 1 0 4.515546 0.769005 -1.624525 70 1 0 6.001966 1.332290 -0.794419 71 1 0 -6.590922 1.363976 0.343933 72 1 0 -5.818190 -0.197962 0.009268 73 1 0 -2.919345 4.035760 2.069160 74 1 0 -1.706223 0.834308 -0.610375 75 1 0 -2.013997 2.440284 -1.288908 76 1 0 -3.351480 1.483595 -0.636227 77 1 0 -2.796828 4.367187 0.338413 78 1 0 -4.066217 3.291524 0.930436 79 1 0 3.653534 -2.290140 1.608995 80 1 0 5.487445 0.051678 1.195583 81 1 0 3.696916 -2.051744 -1.428290 82 1 0 5.928708 -1.325961 -1.327906 83 1 0 1.270223 -0.190097 1.447298 84 1 0 0.916620 -5.823132 -1.654847 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0784055 0.0216568 0.0182099 808 basis functions, 1584 primitive gaussians, 808 cartesian basis functions 200 alpha electrons 200 beta electrons nuclear repulsion energy 7633.9523496163 Hartrees. NAtoms= 84 NActive= 84 NUniq= 84 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) (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) (A) (A) (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= 9.98D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -3831.28953894 A.U. after 13 cycles Convg = 0.8936D-08 -V/T = 2.0071 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.046860377 RMS 0.006547937 Step number 57 out of a maximum of 457 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-2.88D-01 RLast= 5.00D-01 DXMaxT set to 2.50D-01 Eigenvalues --- 0.00164 0.00225 0.00232 0.00247 0.00254 Eigenvalues --- 0.00273 0.00323 0.00347 0.00369 0.00581 Eigenvalues --- 0.00633 0.00658 0.00864 0.01002 0.01125 Eigenvalues --- 0.01281 0.01608 0.01729 0.01882 0.01945 Eigenvalues --- 0.02079 0.02142 0.02162 0.02211 0.02226 Eigenvalues --- 0.02331 0.02373 0.02392 0.02434 0.02526 Eigenvalues --- 0.02607 0.02672 0.02863 0.02902 0.02935 Eigenvalues --- 0.02966 0.03063 0.03171 0.03310 0.03538 Eigenvalues --- 0.03777 0.04168 0.04250 0.04479 0.04505 Eigenvalues --- 0.04525 0.04624 0.04784 0.04995 0.05088 Eigenvalues --- 0.05117 0.05177 0.05198 0.05271 0.05328 Eigenvalues --- 0.05381 0.05409 0.05431 0.05470 0.05480 Eigenvalues --- 0.05502 0.05524 0.05558 0.05579 0.05638 Eigenvalues --- 0.05694 0.05743 0.05756 0.05776 0.05865 Eigenvalues --- 0.06013 0.06113 0.06509 0.06658 0.07020 Eigenvalues --- 0.07565 0.07781 0.08751 0.09236 0.09336 Eigenvalues --- 0.09782 0.09813 0.10427 0.10767 0.10892 Eigenvalues --- 0.11643 0.12230 0.12346 0.12881 0.12975 Eigenvalues --- 0.13225 0.13549 0.13646 0.13738 0.14073 Eigenvalues --- 0.14301 0.14364 0.14440 0.14753 0.15368 Eigenvalues --- 0.15525 0.15740 0.15851 0.15954 0.15967 Eigenvalues --- 0.15985 0.15998 0.16002 0.16005 0.16018 Eigenvalues --- 0.16021 0.16036 0.16047 0.16080 0.16123 Eigenvalues --- 0.16132 0.16235 0.16316 0.16529 0.16622 Eigenvalues --- 0.17162 0.17466 0.17902 0.18030 0.18680 Eigenvalues --- 0.19484 0.20005 0.20425 0.20828 0.21300 Eigenvalues --- 0.21661 0.21751 0.21798 0.21960 0.22049 Eigenvalues --- 0.22062 0.22260 0.22347 0.22528 0.22643 Eigenvalues --- 0.23088 0.23213 0.23655 0.24073 0.24380 Eigenvalues --- 0.24876 0.24912 0.24958 0.25025 0.25306 Eigenvalues --- 0.25380 0.25497 0.25630 0.26018 0.26219 Eigenvalues --- 0.26286 0.26504 0.26701 0.26826 0.27440 Eigenvalues --- 0.27676 0.27790 0.28037 0.28999 0.30265 Eigenvalues --- 0.33227 0.33862 0.33934 0.34080 0.34108 Eigenvalues --- 0.34129 0.34218 0.34245 0.34287 0.34299 Eigenvalues --- 0.34328 0.34386 0.34438 0.34474 0.34493 Eigenvalues --- 0.34551 0.34583 0.34618 0.34639 0.34685 Eigenvalues --- 0.34794 0.34913 0.35262 0.35842 0.36472 Eigenvalues --- 0.36962 0.38443 0.38854 0.39293 0.39507 Eigenvalues --- 0.40834 0.41286 0.43206 0.43833 0.44329 Eigenvalues --- 0.45182 0.46315 0.47449 0.48231 0.48908 Eigenvalues --- 0.50315 0.50782 0.51478 0.51679 0.52436 Eigenvalues --- 0.52686 0.53262 0.53610 0.54536 0.55516 Eigenvalues --- 0.56485 0.57382 0.59190 0.61081 0.61185 Eigenvalues --- 0.61860 0.63986 0.64721 0.66242 0.68292 Eigenvalues --- 0.70627 0.72211 0.76644 0.77031 0.77252 Eigenvalues --- 0.78976 0.86142 0.90531 0.93673 0.93973 Eigenvalues --- 0.94175 0.95331 0.97618 0.98930 0.99203 Eigenvalues --- 1.00307 1.00774 1.01321 1.03109 1.68667 Eigenvalues --- 6.085861000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.613 < 0.840 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 0.51940 0.48060 Cosine: 0.998 > 0.970 Length: 1.002 GDIIS step was calculated using 2 of the last 56 vectors. Maximum step size ( 0.250) exceeded in Quadratic search. -- Step size scaled by 0.153 Iteration 1 RMS(Cart)= 0.19462747 RMS(Int)= 0.00229323 Iteration 2 RMS(Cart)= 0.01302582 RMS(Int)= 0.00002589 Iteration 3 RMS(Cart)= 0.00004599 RMS(Int)= 0.00002470 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002470 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.49257 -0.00035 0.00004 -0.00046 -0.00042 3.49215 R2 2.55020 0.00001 -0.00003 -0.00011 -0.00014 2.55006 R3 3.17375 0.00324 -0.00030 -0.00514 -0.00544 3.16831 R4 2.98472 0.00232 -0.00009 0.00215 0.00206 2.98679 R5 3.01770 0.00316 0.00019 0.00352 0.00371 3.02141 R6 2.78565 -0.00037 0.00013 -0.00015 -0.00003 2.78562 R7 3.06763 0.00079 0.00034 -0.00267 -0.00233 3.06530 R8 3.00131 0.00387 -0.00003 -0.00152 -0.00155 2.99975 R9 3.03388 -0.00116 -0.00033 -0.00355 -0.00388 3.03000 R10 2.81757 -0.00007 0.00001 0.00009 0.00011 2.81768 R11 3.03079 0.00155 0.00019 0.00218 0.00238 3.03316 R12 3.03359 0.00111 -0.00001 0.00094 0.00093 3.03452 R13 3.03829 0.00136 -0.00004 0.00083 0.00080 3.03908 R14 2.80061 0.00022 -0.00002 0.00009 0.00007 2.80068 R15 2.75412 -0.00471 0.00004 -0.00059 -0.00056 2.75357 R16 2.73708 0.00833 0.00004 0.00089 0.00093 2.73802 R17 2.71763 0.00017 -0.00012 -0.00037 -0.00049 2.71714 R18 1.86916 0.00202 -0.00018 -0.00013 -0.00031 1.86885 R19 1.84076 0.00069 0.00002 -0.00006 -0.00004 1.84072 R20 1.83632 -0.00015 0.00003 0.00005 0.00008 1.83641 R21 1.83701 -0.00024 0.00002 -0.00011 -0.00009 1.83692 R22 2.65687 -0.00648 -0.00026 -0.00109 -0.00135 2.65552 R23 1.85956 0.00007 -0.00012 -0.00160 -0.00173 1.85783 R24 2.62416 0.00011 0.00023 0.00136 0.00160 2.62575 R25 1.85960 0.00135 0.00001 0.00174 0.00174 1.86134 R26 2.66861 0.01351 -0.00014 -0.00029 -0.00043 2.66819 R27 2.70847 0.00721 -0.00003 0.00000 -0.00005 2.70841 R28 2.32554 0.00427 -0.00002 0.00063 0.00060 2.32615 R29 2.31900 -0.00105 0.00008 0.00044 0.00052 2.31952 R30 2.75518 0.00088 0.00007 0.00099 0.00107 2.75624 R31 2.57257 -0.00358 0.00025 -0.00156 -0.00131 2.57126 R32 1.91002 -0.00068 0.00004 -0.00025 -0.00021 1.90980 R33 2.75348 0.00003 0.00008 0.00029 0.00036 2.75384 R34 2.58054 0.00062 -0.00002 -0.00015 -0.00017 2.58037 R35 1.91005 -0.00091 -0.00001 -0.00065 -0.00066 1.90938 R36 2.54859 -0.00071 0.00000 0.00026 0.00026 2.54885 R37 1.90665 -0.00032 -0.00000 -0.00029 -0.00029 1.90636 R38 1.91392 0.00111 -0.00001 -0.00139 -0.00139 1.91252 R39 2.74860 -0.00027 0.00019 0.00161 0.00180 2.75040 R40 2.61224 0.00169 0.00007 0.00015 0.00021 2.61245 R41 2.60489 -0.00131 -0.00022 0.00167 0.00144 2.60633 R42 2.60741 -0.00351 -0.00011 0.00005 -0.00005 2.60736 R43 2.47510 0.00314 0.00010 0.00139 0.00150 2.47659 R44 2.55019 0.00004 -0.00000 -0.00024 -0.00024 2.54995 R45 2.52960 -0.00030 0.00004 -0.00039 -0.00034 2.52926 R46 2.54313 -0.00075 -0.00006 -0.00078 -0.00085 2.54228 R47 2.53384 0.00077 0.00008 0.00013 0.00023 2.53406 R48 2.98326 -0.00315 -0.00014 -0.00377 -0.00391 2.97935 R49 2.92301 -0.00229 -0.00006 -0.00247 -0.00254 2.92047 R50 2.90663 -0.00031 0.00004 0.00006 0.00010 2.90673 R51 2.90738 0.00043 -0.00008 0.00007 -0.00001 2.90737 R52 2.91300 0.00078 0.00000 0.00053 0.00053 2.91353 R53 2.07916 0.00041 0.00006 0.00102 0.00108 2.08023 R54 2.89689 0.00047 -0.00005 0.00021 0.00016 2.89705 R55 2.06348 0.00011 -0.00001 -0.00004 -0.00005 2.06343 R56 2.06820 -0.00010 0.00001 -0.00005 -0.00004 2.06815 R57 2.06902 -0.00080 -0.00003 -0.00040 -0.00043 2.06859 R58 2.05345 0.00129 -0.00004 0.00086 0.00082 2.05427 R59 2.06920 -0.00006 0.00001 -0.00005 -0.00004 2.06916 R60 2.06639 -0.00018 0.00001 -0.00006 -0.00005 2.06634 R61 2.90551 0.00044 0.00028 0.00169 0.00197 2.90748 R62 2.06362 -0.00023 -0.00004 -0.00049 -0.00053 2.06309 R63 2.06613 0.00025 -0.00005 -0.00004 -0.00010 2.06604 R64 2.87516 0.00378 -0.00006 -0.00255 -0.00261 2.87255 R65 2.06753 -0.00001 -0.00003 -0.00022 -0.00024 2.06729 R66 2.06930 -0.00061 -0.00001 -0.00074 -0.00075 2.06855 R67 2.88669 -0.00015 0.00002 -0.00039 -0.00036 2.88633 R68 2.07152 0.00092 -0.00002 0.00082 0.00080 2.07231 R69 2.06946 -0.00035 -0.00003 -0.00034 -0.00037 2.06909 R70 2.07014 -0.00049 -0.00000 -0.00057 -0.00058 2.06956 R71 2.06278 0.00159 -0.00007 0.00056 0.00048 2.06326 R72 2.07070 -0.00007 -0.00004 -0.00033 -0.00037 2.07033 R73 2.07416 0.00039 -0.00003 0.00028 0.00024 2.07440 R74 2.06685 -0.00021 0.00004 -0.00028 -0.00024 2.06661 R75 2.07079 -0.00021 0.00008 0.00017 0.00024 2.07104 R76 2.90716 -0.00057 -0.00009 0.00282 0.00277 2.90993 R77 2.07875 -0.00016 -0.00003 0.00018 0.00016 2.07891 R78 2.93496 -0.00249 0.00035 0.00302 0.00334 2.93830 R79 2.06675 0.00085 0.00005 0.00143 0.00148 2.06824 R80 2.91740 -0.00894 -0.00022 0.00003 -0.00018 2.91722 R81 2.08556 0.00006 -0.00002 -0.00024 -0.00027 2.08529 R82 2.06646 0.00030 -0.00002 0.00014 0.00012 2.06658 R83 2.66495 -0.00035 -0.00015 -0.00059 -0.00075 2.66419 R84 2.64055 -0.00489 -0.00012 -0.00117 -0.00131 2.63924 R85 2.03822 0.00017 0.00002 0.00052 0.00054 2.03876 R86 2.05593 -0.00027 -0.00001 -0.00043 -0.00044 2.05549 A1 1.68313 0.00007 0.00003 0.00026 0.00028 1.68341 A2 1.80106 0.02262 0.00095 0.00269 0.00365 1.80471 A3 1.78040 -0.00224 -0.00025 0.00281 0.00256 1.78296 A4 1.94332 -0.00786 -0.00031 0.00039 0.00008 1.94340 A5 1.84552 0.00398 -0.00040 -0.00795 -0.00835 1.83717 A6 1.99721 -0.01458 0.00004 0.00132 0.00134 1.99855 A7 2.06633 0.00249 0.00007 0.00105 0.00111 2.06743 A8 1.77053 0.04121 0.00093 0.00248 0.00342 1.77395 A9 1.85365 -0.02444 -0.00014 -0.00078 -0.00093 1.85273 A10 1.95495 0.00204 -0.00004 0.00237 0.00233 1.95728 A11 1.78829 -0.01351 0.00007 0.00160 0.00168 1.78996 A12 2.05187 -0.00615 -0.00062 -0.00371 -0.00433 2.04754 A13 2.01691 0.00224 -0.00006 -0.00146 -0.00153 2.01539 A14 1.78073 -0.00038 -0.00004 -0.00077 -0.00081 1.77992 A15 1.77495 0.00116 0.00005 0.00190 0.00195 1.77690 A16 2.02331 -0.00064 -0.00006 -0.00039 -0.00045 2.02286 A17 1.79606 -0.00025 -0.00015 -0.00087 -0.00102 1.79504 A18 2.03220 -0.00012 0.00016 -0.00009 0.00007 2.03227 A19 2.01871 0.00033 0.00001 0.00030 0.00031 2.01902 A20 2.09118 -0.03298 -0.00217 -0.01098 -0.01315 2.07803 A21 2.20595 0.04312 0.00113 -0.00162 -0.00049 2.20546 A22 2.09959 -0.02715 -0.00017 0.00078 0.00061 2.10021 A23 2.05701 -0.00172 0.00035 0.00068 0.00102 2.05803 A24 1.89432 0.00275 -0.00050 0.00123 0.00073 1.89505 A25 1.93381 0.00061 0.00026 0.00434 0.00460 1.93841 A26 1.93946 -0.00040 0.00023 -0.00002 0.00020 1.93966 A27 1.93371 -0.00007 0.00005 -0.00050 -0.00045 1.93326 A28 1.90219 0.00143 0.00125 0.00418 0.00543 1.90761 A29 1.84663 -0.00092 0.00001 -0.00022 -0.00021 1.84642 A30 1.90593 -0.00640 -0.00028 -0.00764 -0.00805 1.89788 A31 2.13262 0.00137 0.00045 0.00373 0.00395 2.13657 A32 2.07204 -0.00019 -0.00044 -0.00237 -0.00304 2.06900 A33 2.07686 -0.00114 -0.00038 -0.00342 -0.00403 2.07284 A34 2.13236 -0.00061 -0.00006 -0.00168 -0.00175 2.13061 A35 2.06932 0.00056 -0.00006 0.00098 0.00091 2.07022 A36 2.07738 0.00005 0.00007 0.00004 0.00010 2.07748 A37 2.07545 -0.00036 0.00010 0.00050 0.00057 2.07602 A38 2.10355 -0.00009 -0.00018 -0.00214 -0.00235 2.10121 A39 2.09708 0.00017 0.00007 0.00028 0.00033 2.09741 A40 2.27407 -0.01660 -0.00010 -0.00863 -0.00870 2.26536 A41 2.15516 0.01646 0.00010 0.00917 0.00930 2.16446 A42 1.85353 0.00010 0.00003 -0.00050 -0.00052 1.85301 A43 1.82008 0.00480 0.00009 0.00111 0.00118 1.82126 A44 2.06844 -0.00091 -0.00004 -0.00068 -0.00072 2.06772 A45 1.94540 0.00067 -0.00004 0.00195 0.00190 1.94730 A46 1.81220 0.00425 -0.00052 -0.00146 -0.00197 1.81023 A47 1.93996 0.00222 0.00035 0.00204 0.00239 1.94235 A48 1.92910 -0.00445 -0.00032 -0.00077 -0.00110 1.92800 A49 1.94209 -0.00545 0.00026 -0.00403 -0.00377 1.93832 A50 1.91733 0.00116 0.00040 0.00237 0.00278 1.92011 A51 1.92083 0.00221 -0.00017 0.00166 0.00149 1.92232 A52 1.96195 -0.00138 -0.00018 -0.00650 -0.00667 1.95528 A53 1.88655 0.00560 0.00029 0.00242 0.00271 1.88926 A54 1.85857 -0.00180 -0.00012 0.00523 0.00513 1.86370 A55 1.98056 -0.00516 0.00021 0.00167 0.00187 1.98244 A56 1.86450 0.00292 0.00003 0.00257 0.00261 1.86711 A57 1.90733 -0.00009 -0.00026 -0.00526 -0.00552 1.90181 A58 1.89722 0.00023 -0.00003 0.00019 0.00016 1.89738 A59 1.91799 -0.00016 0.00003 -0.00033 -0.00030 1.91770 A60 1.91249 -0.00004 -0.00005 -0.00006 -0.00010 1.91239 A61 1.90378 -0.00005 0.00003 -0.00032 -0.00029 1.90349 A62 1.92452 -0.00005 -0.00001 0.00007 0.00006 1.92459 A63 1.90780 0.00006 0.00002 0.00043 0.00045 1.90825 A64 1.97163 -0.02217 0.00113 0.00032 0.00145 1.97308 A65 1.83224 0.00385 -0.00061 -0.00214 -0.00275 1.82949 A66 1.90394 0.01150 -0.00004 0.00492 0.00489 1.90883 A67 1.92412 0.00551 -0.00031 0.00029 -0.00003 1.92409 A68 1.93596 0.00386 0.00011 -0.00178 -0.00168 1.93428 A69 1.89177 -0.00193 -0.00038 -0.00166 -0.00204 1.88973 A70 1.95913 0.00000 0.00018 0.00114 0.00132 1.96045 A71 1.88535 -0.00009 -0.00007 -0.00072 -0.00080 1.88455 A72 1.88528 0.00001 -0.00008 -0.00035 -0.00043 1.88485 A73 1.92785 0.00019 -0.00012 -0.00006 -0.00018 1.92767 A74 1.91375 -0.00007 0.00007 0.00005 0.00011 1.91386 A75 1.89069 -0.00006 0.00002 -0.00011 -0.00009 1.89060 A76 1.96557 0.00215 0.00022 0.00440 0.00462 1.97019 A77 1.90281 -0.00111 -0.00031 -0.00439 -0.00470 1.89811 A78 1.88493 -0.00053 0.00019 0.00095 0.00113 1.88606 A79 1.90760 -0.00049 -0.00009 -0.00083 -0.00091 1.90669 A80 1.91639 -0.00041 -0.00011 -0.00089 -0.00101 1.91538 A81 1.88475 0.00032 0.00009 0.00064 0.00072 1.88547 A82 1.87002 0.04686 0.00038 0.00451 0.00489 1.87490 A83 1.89861 -0.00727 -0.00025 -0.00010 -0.00036 1.89825 A84 1.91041 -0.02214 0.00014 0.00011 0.00026 1.91067 A85 1.94800 -0.00557 0.00034 -0.00092 -0.00059 1.94741 A86 1.91589 -0.01617 -0.00047 -0.00470 -0.00518 1.91072 A87 1.91994 0.00475 -0.00012 0.00124 0.00111 1.92105 A88 1.93075 -0.00100 -0.00011 -0.00218 -0.00229 1.92845 A89 1.90067 0.00051 -0.00009 0.00068 0.00059 1.90126 A90 1.90593 0.00083 0.00001 0.00262 0.00263 1.90855 A91 1.88180 -0.00003 0.00025 -0.00034 -0.00009 1.88171 A92 1.95581 0.00029 -0.00020 0.00046 0.00026 1.95607 A93 1.88755 -0.00060 0.00016 -0.00126 -0.00111 1.88644 A94 1.94409 -0.00113 0.00011 -0.00195 -0.00184 1.94225 A95 1.93194 0.00023 0.00015 0.00078 0.00093 1.93287 A96 1.93561 -0.00013 0.00002 0.00090 0.00092 1.93652 A97 1.88657 0.00020 -0.00011 -0.00063 -0.00073 1.88583 A98 1.87904 0.00091 -0.00006 0.00157 0.00151 1.88055 A99 1.88435 -0.00003 -0.00013 -0.00065 -0.00078 1.88357 A100 1.95029 -0.00004 0.00013 0.00031 0.00044 1.95073 A101 1.92759 -0.00002 0.00029 0.00159 0.00188 1.92947 A102 1.93904 0.00015 -0.00053 -0.00262 -0.00315 1.93589 A103 1.87509 -0.00005 0.00007 0.00000 0.00007 1.87516 A104 1.89240 0.00008 0.00002 0.00098 0.00100 1.89340 A105 1.87667 -0.00013 0.00002 -0.00020 -0.00018 1.87650 A106 1.83491 0.01480 0.00066 0.01003 0.01068 1.84559 A107 1.81938 0.00040 0.00004 0.00040 0.00038 1.81976 A108 1.95446 -0.00320 -0.00011 -0.00247 -0.00256 1.95190 A109 2.00266 -0.01345 0.00032 0.00322 0.00353 2.00619 A110 1.92658 -0.00155 -0.00062 -0.00700 -0.00762 1.91896 A111 1.92231 0.00342 -0.00021 -0.00322 -0.00344 1.91887 A112 1.89577 0.01526 0.00060 0.00518 0.00579 1.90155 A113 1.85426 -0.00154 0.00005 0.00244 0.00240 1.85666 A114 1.90559 0.00008 -0.00002 0.00117 0.00118 1.90677 A115 1.97310 -0.01415 0.00004 0.00046 0.00052 1.97363 A116 1.90825 0.00049 -0.00015 0.00074 0.00055 1.90880 A117 1.92513 0.00047 -0.00050 -0.00964 -0.01014 1.91499 A118 2.03432 -0.00018 -0.00013 -0.00203 -0.00217 2.03215 A119 1.97650 -0.00336 -0.00028 -0.00548 -0.00575 1.97075 A120 1.96020 -0.00041 -0.00005 0.00193 0.00188 1.96209 A121 1.76154 -0.00098 -0.00029 -0.00046 -0.00080 1.76074 A122 1.85368 0.00129 0.00041 0.00290 0.00332 1.85700 A123 1.85895 0.00420 0.00040 0.00372 0.00413 1.86308 A124 1.93434 -0.00186 -0.00030 -0.00264 -0.00291 1.93143 A125 1.90841 -0.00538 -0.00018 -0.00003 -0.00020 1.90821 A126 1.90547 0.00179 0.00039 0.00320 0.00357 1.90904 A127 1.80880 0.00664 -0.00028 -0.00035 -0.00071 1.80809 A128 1.97111 -0.00255 0.00002 -0.00097 -0.00094 1.97016 A129 1.93361 0.00130 0.00031 0.00058 0.00093 1.93453 A130 2.12890 0.00113 0.00017 0.00396 0.00411 2.13301 A131 2.10540 0.00096 0.00022 -0.00124 -0.00103 2.10437 A132 2.04886 -0.00209 -0.00040 -0.00279 -0.00321 2.04565 A133 2.13800 -0.00034 -0.00011 -0.00085 -0.00096 2.13704 A134 2.13299 -0.00177 -0.00009 -0.00287 -0.00296 2.13003 A135 2.01219 0.00211 0.00020 0.00373 0.00393 2.01612 A136 2.09027 0.00063 0.00033 -0.00094 -0.00060 2.08967 A137 2.12463 0.00002 -0.00024 0.00017 -0.00007 2.12456 A138 2.06803 -0.00063 -0.00008 0.00093 0.00082 2.06884 A139 2.25384 -0.00170 0.00003 -0.00021 -0.00016 2.25368 A140 1.82845 0.00275 0.00006 0.00196 0.00196 1.83041 A141 2.20055 -0.00100 -0.00007 -0.00148 -0.00158 2.19898 A142 2.30778 0.00041 -0.00015 0.00014 0.00003 2.30781 A143 1.94021 -0.00264 -0.00006 -0.00075 -0.00084 1.93937 A144 2.03518 0.00223 0.00021 0.00065 0.00082 2.03601 A145 1.98142 -0.00488 -0.00006 -0.00096 -0.00106 1.98037 A146 2.11691 0.00279 0.00010 0.00136 0.00148 2.11838 A147 2.18460 0.00214 -0.00004 -0.00032 -0.00034 2.18425 A148 2.24832 -0.00031 0.00005 -0.00083 -0.00088 2.24744 A149 2.01612 0.00018 -0.00002 0.00084 0.00071 2.01683 A150 2.01852 0.00016 -0.00002 0.00051 0.00038 2.01890 D1 3.02132 0.00000 0.00032 -0.00180 -0.00149 3.01983 D2 0.93902 0.00001 0.00028 -0.00134 -0.00106 0.93796 D3 -1.15758 0.00006 0.00026 -0.00164 -0.00137 -1.15895 D4 2.92275 0.02385 0.00595 0.01880 0.02475 2.94750 D5 1.01063 0.01331 0.00616 0.02558 0.03174 1.04237 D6 -1.21001 0.01618 0.00641 0.02226 0.02868 -1.18134 D7 -0.85314 -0.00294 0.00362 0.00727 0.01090 -0.84224 D8 1.00991 0.00418 0.00356 0.00869 0.01225 1.02216 D9 -2.96739 -0.00051 0.00334 0.00426 0.00760 -2.95979 D10 -0.86938 0.01172 -0.00459 -0.02367 -0.02826 -0.89764 D11 -2.74738 -0.01326 -0.00541 -0.02513 -0.03052 -2.77790 D12 1.26945 0.00138 -0.00514 -0.02036 -0.02550 1.24395 D13 -2.73085 -0.01201 -0.00323 -0.00111 -0.00435 -2.73520 D14 1.68929 -0.00508 -0.00361 -0.00352 -0.00713 1.68215 D15 -0.52768 0.00843 -0.00340 -0.00269 -0.00609 -0.53377 D16 2.57473 0.03385 -0.00549 -0.00726 -0.01275 2.56198 D17 -1.79460 0.01649 -0.00533 -0.00686 -0.01219 -1.80679 D18 0.43706 0.00398 -0.00577 -0.00999 -0.01576 0.42130 D19 -1.41137 0.01660 0.00178 -0.00087 0.00091 -1.41046 D20 3.02156 -0.01561 0.00078 -0.00391 -0.00313 3.01843 D21 0.76792 0.00161 0.00157 0.00061 0.00218 0.77010 D22 3.05567 -0.00025 0.00353 0.02406 0.02759 3.08327 D23 -1.37570 -0.00029 0.00338 0.02346 0.02683 -1.34887 D24 0.82916 0.00061 0.00339 0.02503 0.02842 0.85758 D25 -1.64030 0.00064 0.00256 0.01412 0.01669 -1.62361 D26 2.80752 -0.00041 0.00257 0.01258 0.01514 2.82267 D27 0.58050 -0.00056 0.00256 0.01295 0.01551 0.59602 D28 2.75778 0.00027 0.00000 0.00124 0.00124 2.75903 D29 -1.68560 0.00014 -0.00007 0.00074 0.00067 -1.68493 D30 0.54991 -0.00000 0.00003 0.00013 0.00016 0.55007 D31 -2.12436 0.00128 0.00874 0.05029 0.05903 -2.06533 D32 2.06165 0.00440 0.00889 0.05114 0.06003 2.12167 D33 0.03728 -0.00073 0.00966 0.05187 0.06153 0.09881 D34 -2.67636 -0.01299 -0.00255 -0.03555 -0.03810 -2.71446 D35 -0.56801 0.00343 -0.00207 -0.03410 -0.03617 -0.60418 D36 1.53029 -0.00847 -0.00228 -0.03259 -0.03487 1.49542 D37 -1.56208 0.00319 -0.00512 -0.02056 -0.02570 -1.58778 D38 2.73781 -0.00071 -0.00451 -0.01867 -0.02315 2.71466 D39 0.61980 -0.00008 -0.00503 -0.02135 -0.02639 0.59340 D40 -1.69244 0.00422 0.00216 -0.02365 -0.02149 -1.71393 D41 0.50705 0.00077 0.00252 -0.02426 -0.02175 0.48529 D42 2.55470 0.00253 0.00229 -0.02646 -0.02415 2.53054 D43 1.15773 0.00242 -0.00009 0.00294 0.00286 1.16060 D44 -3.09305 -0.00162 -0.00079 -0.00338 -0.00417 -3.09722 D45 -0.98638 0.00113 -0.00050 -0.00107 -0.00158 -0.98796 D46 -2.74941 0.00621 -0.00102 -0.02744 -0.02846 -2.77786 D47 -0.63644 -0.00205 -0.00034 -0.01900 -0.01928 -0.65572 D48 1.44136 0.00063 -0.00062 -0.02387 -0.02447 1.41688 D49 2.43558 -0.00730 -0.00014 0.03177 0.03162 2.46720 D50 0.30796 0.00201 -0.00054 0.02695 0.02637 0.33433 D51 -1.76803 0.00228 0.00003 0.03637 0.03640 -1.73163 D52 -1.34815 -0.00068 0.00276 0.02349 0.02626 -1.32189 D53 2.81465 -0.00071 0.00294 0.02472 0.02767 2.84231 D54 0.77094 -0.00019 0.00290 0.02582 0.02872 0.79966 D55 1.73071 -0.00003 -0.00194 -0.01536 -0.01731 1.71340 D56 -0.38968 -0.00006 -0.00177 -0.01413 -0.01590 -0.40558 D57 -2.43339 0.00046 -0.00181 -0.01304 -0.01484 -2.44823 D58 -0.03517 0.00005 -0.00248 -0.02184 -0.02432 -0.05950 D59 3.11339 0.00012 -0.00188 -0.01115 -0.01302 3.10037 D60 -3.11387 -0.00063 0.00224 0.01708 0.01930 -3.09457 D61 0.03470 -0.00056 0.00284 0.02776 0.03061 0.06530 D62 1.40397 -0.00005 -0.00074 -0.00943 -0.01017 1.39381 D63 -2.74955 0.00014 -0.00082 -0.00927 -0.01009 -2.75964 D64 -0.70798 0.00003 -0.00088 -0.00997 -0.01085 -0.71883 D65 -1.63901 0.00001 -0.00017 -0.00157 -0.00174 -1.64076 D66 0.49065 0.00020 -0.00025 -0.00142 -0.00167 0.48898 D67 2.53222 0.00009 -0.00031 -0.00211 -0.00242 2.52979 D68 0.02839 0.00018 -0.00088 0.00019 -0.00069 0.02770 D69 -3.11657 0.00025 -0.00025 0.00339 0.00314 -3.11343 D70 3.07094 0.00015 -0.00146 -0.00765 -0.00911 3.06183 D71 -0.07402 0.00022 -0.00083 -0.00445 -0.00528 -0.07929 D72 0.10183 -0.00072 -0.00102 -0.00773 -0.00875 0.09309 D73 -3.06453 0.00054 -0.00034 0.00008 -0.00026 -3.06479 D74 3.11584 -0.00313 -0.00114 -0.01990 -0.02104 3.09480 D75 -0.05053 -0.00187 -0.00046 -0.01209 -0.01255 -0.06308 D76 2.62367 -0.00020 0.00083 0.01921 0.02006 2.64373 D77 0.63559 -0.00320 0.00020 0.01086 0.01105 0.64664 D78 -1.54869 0.00395 0.00075 0.01847 0.01921 -1.52948 D79 -0.55380 -0.00188 0.00249 0.02090 0.02340 -0.53040 D80 -2.54188 -0.00488 0.00186 0.01255 0.01439 -2.52748 D81 1.55702 0.00227 0.00241 0.02016 0.02256 1.57958 D82 -0.01557 -0.00151 0.00091 -0.00451 -0.00361 -0.01919 D83 -3.12982 -0.00370 0.00030 -0.01524 -0.01497 3.13840 D84 -3.12601 -0.00039 -0.00053 -0.00617 -0.00669 -3.13270 D85 0.04293 -0.00259 -0.00114 -0.01690 -0.01805 0.02488 D86 3.13068 0.00416 -0.00015 0.01389 0.01371 -3.13879 D87 0.01229 0.00149 -0.00017 0.01010 0.00991 0.02220 D88 -0.03941 0.00242 0.00116 0.01503 0.01618 -0.02322 D89 3.12539 -0.00025 0.00114 0.01124 0.01238 3.13777 D90 -3.12314 -0.00142 -0.00110 -0.01310 -0.01419 -3.13733 D91 0.01221 -0.00098 -0.00015 -0.00564 -0.00579 0.00643 D92 0.01695 -0.00086 -0.00062 -0.00586 -0.00648 0.01046 D93 3.13428 0.00194 -0.00060 -0.00186 -0.00248 3.13180 D94 3.09924 0.00199 0.00108 0.01246 0.01353 3.11277 D95 -0.01838 0.00076 0.00042 0.00492 0.00533 -0.01305 D96 -0.00888 0.00088 0.00143 0.01341 0.01484 0.00596 D97 -3.12643 -0.00112 -0.00149 -0.01440 -0.01590 3.14085 D98 -3.11851 -0.00194 -0.00021 -0.00778 -0.00799 -3.12650 D99 -0.00964 0.00073 0.00052 0.00511 0.00564 -0.00400 D100 0.02250 -0.00156 -0.00186 -0.01793 -0.01979 0.00271 D101 3.14002 0.00044 0.00107 0.00992 0.01098 -3.13218 D102 -0.73083 0.00438 0.00340 0.00332 0.00672 -0.72411 D103 -2.87844 0.00198 0.00300 0.00390 0.00690 -2.87153 D104 1.30167 0.00323 0.00318 0.00770 0.01088 1.31255 D105 1.35884 0.00154 0.00358 -0.00127 0.00230 1.36114 D106 -0.78876 -0.00087 0.00317 -0.00069 0.00248 -0.78628 D107 -2.89184 0.00039 0.00336 0.00311 0.00646 -2.88538 D108 -2.78605 0.00279 0.00337 0.00172 0.00509 -2.78096 D109 1.34953 0.00038 0.00297 0.00230 0.00527 1.35479 D110 -0.75355 0.00164 0.00315 0.00610 0.00925 -0.74430 D111 -2.90373 0.00624 0.00274 0.01269 0.01544 -2.88830 D112 -0.86001 0.00074 0.00248 0.01040 0.01289 -0.84712 D113 1.23554 0.00444 0.00187 0.00736 0.00923 1.24477 D114 1.29123 0.00386 0.00250 0.01316 0.01565 1.30688 D115 -2.94823 -0.00164 0.00224 0.01087 0.01310 -2.93513 D116 -0.85269 0.00206 0.00163 0.00782 0.00945 -0.84324 D117 -0.84037 0.00391 0.00227 0.01213 0.01440 -0.82597 D118 1.20335 -0.00158 0.00201 0.00984 0.01185 1.21520 D119 -2.98429 0.00212 0.00140 0.00679 0.00820 -2.97609 D120 -0.90162 -0.00213 0.00005 0.00735 0.00740 -0.89422 D121 -3.00116 -0.00179 0.00001 0.00892 0.00893 -2.99224 D122 1.19087 -0.00182 0.00006 0.00864 0.00870 1.19957 D123 1.10893 0.00115 -0.00022 0.00435 0.00412 1.11305 D124 -0.99061 0.00149 -0.00026 0.00591 0.00565 -0.98496 D125 -3.08176 0.00146 -0.00021 0.00563 0.00542 -3.07634 D126 -3.04468 0.00047 0.00034 0.00578 0.00612 -3.03856 D127 1.13896 0.00082 0.00030 0.00735 0.00765 1.14661 D128 -0.95219 0.00078 0.00035 0.00707 0.00742 -0.94477 D129 0.94388 0.00075 0.00177 0.00262 0.00439 0.94827 D130 3.03010 0.00065 0.00214 0.00390 0.00603 3.03614 D131 -1.17217 0.00058 0.00202 0.00299 0.00501 -1.16716 D132 -1.04568 -0.00254 0.00235 0.00346 0.00581 -1.03987 D133 1.04054 -0.00264 0.00272 0.00473 0.00745 1.04799 D134 3.12145 -0.00271 0.00260 0.00383 0.00643 3.12788 D135 3.09332 0.00205 0.00187 0.00582 0.00769 3.10101 D136 -1.10365 0.00195 0.00224 0.00710 0.00934 -1.09431 D137 0.97727 0.00187 0.00212 0.00619 0.00831 0.98558 D138 -0.47825 -0.00018 -0.00268 0.00197 -0.00071 -0.47896 D139 2.65647 -0.00025 -0.00327 -0.00854 -0.01180 2.64467 D140 1.71027 -0.00136 -0.00254 -0.00344 -0.00599 1.70428 D141 -1.43819 -0.00142 -0.00313 -0.01396 -0.01708 -1.45527 D142 -2.49422 -0.00104 -0.00256 -0.00276 -0.00532 -2.49953 D143 0.64050 -0.00111 -0.00315 -0.01327 -0.01641 0.62409 D144 3.08112 0.00007 0.00021 0.00252 0.00274 3.08386 D145 0.97584 0.00004 0.00027 0.00272 0.00298 0.97882 D146 -1.10657 0.00004 0.00027 0.00286 0.00313 -1.10344 D147 -1.11090 -0.00001 0.00025 0.00206 0.00230 -1.10860 D148 3.06700 -0.00004 0.00030 0.00225 0.00255 3.06955 D149 0.98459 -0.00004 0.00031 0.00239 0.00270 0.98729 D150 0.98428 -0.00000 0.00029 0.00243 0.00272 0.98700 D151 -1.12100 -0.00003 0.00034 0.00262 0.00296 -1.11804 D152 3.07977 -0.00003 0.00035 0.00276 0.00312 3.08289 D153 -3.01377 0.00046 0.00081 0.01586 0.01666 -2.99711 D154 -0.94862 0.00015 0.00099 0.01457 0.01556 -0.93306 D155 1.10905 0.00019 0.00113 0.01494 0.01607 1.12513 D156 -0.89611 0.00014 0.00050 0.01261 0.01312 -0.88299 D157 1.16904 -0.00017 0.00069 0.01133 0.01202 1.18105 D158 -3.05647 -0.00013 0.00083 0.01170 0.01253 -3.04394 D159 1.16833 -0.00000 0.00050 0.01236 0.01286 1.18119 D160 -3.04971 -0.00032 0.00068 0.01108 0.01176 -3.03795 D161 -0.99203 -0.00027 0.00082 0.01145 0.01227 -0.97976 D162 0.89256 0.01747 -0.00434 0.00013 -0.00417 0.88839 D163 2.94597 0.01704 -0.00386 0.00685 0.00296 2.94894 D164 -1.18536 0.00811 -0.00459 -0.00475 -0.00935 -1.19470 D165 -1.18419 0.00029 -0.00446 -0.00202 -0.00645 -1.19064 D166 0.86923 -0.00015 -0.00398 0.00469 0.00068 0.86991 D167 3.02109 -0.00907 -0.00471 -0.00691 -0.01163 3.00946 D168 2.96555 0.00926 -0.00421 0.00029 -0.00388 2.96166 D169 -1.26422 0.00882 -0.00373 0.00701 0.00325 -1.26098 D170 0.88764 -0.00011 -0.00446 -0.00459 -0.00906 0.87857 D171 0.76358 -0.00032 0.00165 0.00908 0.01073 0.77431 D172 -2.37466 -0.00040 0.00102 0.00589 0.00691 -2.36775 D173 -1.31303 -0.00035 0.00167 0.00972 0.01139 -1.30164 D174 1.83192 -0.00043 0.00104 0.00653 0.00757 1.83948 D175 2.89496 0.00024 0.00144 0.01121 0.01265 2.90761 D176 -0.24328 0.00016 0.00081 0.00802 0.00883 -0.23445 D177 2.83623 -0.00295 0.00050 -0.00414 -0.00365 2.83259 D178 0.68798 0.00206 0.00113 0.00416 0.00529 0.69327 D179 -1.24845 -0.00255 0.00067 -0.00063 0.00004 -1.24841 D180 -1.44981 0.00856 0.00148 0.00976 0.01124 -1.43857 D181 2.68513 0.01357 0.00211 0.01806 0.02018 2.70530 D182 0.74870 0.00896 0.00165 0.01327 0.01493 0.76362 D183 0.73671 -0.00113 0.00071 0.00018 0.00089 0.73760 D184 -1.41154 0.00388 0.00134 0.00848 0.00983 -1.40171 D185 2.93521 -0.00073 0.00089 0.00369 0.00458 2.93979 D186 -1.90335 0.00188 0.00162 -0.02263 -0.02101 -1.92436 D187 0.14204 -0.00161 0.00112 -0.02409 -0.02299 0.11905 D188 2.23552 0.00278 0.00133 -0.02412 -0.02281 2.21271 D189 2.30226 -0.00778 0.00083 -0.03082 -0.02998 2.27228 D190 -1.93553 -0.01127 0.00033 -0.03228 -0.03196 -1.96750 D191 0.15794 -0.00688 0.00054 -0.03231 -0.03178 0.12616 D192 0.15977 0.00133 0.00137 -0.02493 -0.02358 0.13618 D193 2.20515 -0.00216 0.00086 -0.02639 -0.02556 2.17959 D194 -1.98455 0.00224 0.00107 -0.02643 -0.02538 -2.00993 D195 -0.61243 0.00011 -0.00130 0.01584 0.01453 -0.59790 D196 -2.67588 0.00124 -0.00072 0.01909 0.01836 -2.65751 D197 1.48846 -0.00033 -0.00073 0.02015 0.01942 1.50788 D198 1.57529 -0.00259 -0.00180 0.01011 0.00829 1.58359 D199 -0.48815 -0.00145 -0.00122 0.01336 0.01212 -0.47603 D200 -2.60699 -0.00302 -0.00123 0.01442 0.01318 -2.59381 D201 -2.77553 -0.00022 -0.00134 0.01427 0.01292 -2.76261 D202 1.44421 0.00092 -0.00076 0.01752 0.01675 1.46097 D203 -0.67463 -0.00066 -0.00077 0.01858 0.01781 -0.65682 D204 0.04624 -0.00217 -0.00117 -0.01504 -0.01622 0.03002 D205 -3.08885 -0.00262 -0.00216 -0.02282 -0.02499 -3.11383 D206 -3.11982 -0.00091 -0.00050 -0.00736 -0.00785 -3.12767 D207 0.02828 -0.00136 -0.00149 -0.01513 -0.01662 0.01166 D208 -0.03534 0.00235 0.00083 0.01442 0.01526 -0.02008 D209 3.10109 0.00271 0.00162 0.02060 0.02222 3.12331 D210 3.13250 0.00025 0.00025 0.00410 0.00434 3.13685 D211 -0.01426 0.00062 0.00103 0.01028 0.01130 -0.00295 Item Value Threshold Converged? Maximum Force 0.046860 0.002500 NO RMS Force 0.006548 0.001667 NO Maximum Displacement 1.306111 0.010000 NO RMS Displacement 0.202598 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H36N7O16P3S)] Deg. of freedom 246 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -11.861194 -1.784890 -2.031029 2 15 0 0.816068 4.255375 -0.703469 3 15 0 3.461524 3.228862 -0.882690 4 15 0 7.953773 -1.712221 0.066752 5 8 0 2.154128 3.551822 0.021509 6 8 0 -0.306871 4.131758 0.401896 7 8 0 4.158909 2.079655 -0.038406 8 8 0 6.422719 -2.112897 0.334360 9 8 0 0.430327 3.175725 -1.817886 10 8 0 4.461016 4.466081 -0.679666 11 8 0 8.721168 -2.552369 1.199824 12 8 0 8.280636 -2.538197 -1.273873 13 8 0 -1.237510 0.601039 2.312639 14 8 0 4.467493 -3.734956 -0.509366 15 8 0 3.557955 -0.451540 0.647409 16 8 0 1.102273 5.636254 -1.132649 17 8 0 3.104263 2.918410 -2.296627 18 8 0 8.242897 -0.259643 0.012755 19 8 0 -3.458844 -0.600881 1.409491 20 8 0 -8.803942 0.021149 1.186122 21 7 0 -4.795372 1.045667 2.218698 22 7 0 -8.070690 -1.163110 -0.610891 23 7 0 -2.411244 -3.473676 -0.008081 24 7 0 1.930905 -2.057628 0.628376 25 7 0 -0.238832 -1.563708 0.956457 26 7 0 -0.663095 -4.856539 -0.698611 27 7 0 1.663885 -4.254445 -0.453740 28 6 0 -2.096882 2.458255 0.921739 29 6 0 -2.349578 1.430943 2.090693 30 6 0 -10.305549 -0.861855 -1.652928 31 6 0 -0.645686 2.933784 1.159047 32 6 0 -9.357978 -1.789385 -0.883478 33 6 0 -6.041442 0.316681 2.010786 34 6 0 4.890452 1.022224 -0.706229 35 6 0 -6.496245 0.316239 0.540972 36 6 0 -2.239933 1.785161 -0.453930 37 6 0 -3.065710 3.648259 1.032567 38 6 0 3.369959 -1.850116 0.694643 39 6 0 4.899718 -0.181382 0.222164 40 6 0 4.159049 -2.380155 -0.516800 41 6 0 5.410981 -1.478372 -0.466375 42 6 0 -3.584087 0.534567 1.868071 43 6 0 -7.897312 -0.278757 0.414963 44 6 0 -1.088794 -3.712965 -0.122562 45 6 0 1.213354 -3.127333 0.126362 46 6 0 -0.126030 -2.787036 0.328390 47 6 0 0.999629 -1.168859 1.123388 48 6 0 0.654337 -5.053079 -0.829498 49 1 0 -12.542314 -0.734355 -2.534446 50 1 0 1.239271 2.965919 -2.346679 51 1 0 4.205388 5.218670 -1.242753 52 1 0 8.848152 -2.021639 2.003917 53 1 0 9.034742 -2.145757 -1.745265 54 1 0 -1.377511 -0.258646 1.856708 55 1 0 3.606049 -4.206419 -0.585664 56 1 0 -4.843198 1.998736 2.551464 57 1 0 -7.309722 -1.320140 -1.256788 58 1 0 -3.063150 -4.192825 -0.282903 59 1 0 -2.741951 -2.638550 0.458258 60 1 0 -2.495611 2.019193 3.009619 61 1 0 -10.531725 0.009332 -1.034736 62 1 0 -9.838625 -0.532456 -2.586326 63 1 0 -0.506369 3.216345 2.207384 64 1 0 0.063310 2.144690 0.921600 65 1 0 -9.173886 -2.706162 -1.453171 66 1 0 -9.809329 -2.064299 0.073791 67 1 0 -6.819940 0.769022 2.628223 68 1 0 -5.893685 -0.711454 2.351977 69 1 0 4.393899 0.795296 -1.654222 70 1 0 5.918760 1.349512 -0.889750 71 1 0 -6.537680 1.351267 0.181002 72 1 0 -5.763067 -0.225465 -0.065527 73 1 0 -3.015003 4.123847 2.020619 74 1 0 -1.635251 0.874146 -0.515531 75 1 0 -1.917703 2.459547 -1.249834 76 1 0 -3.281958 1.508112 -0.648107 77 1 0 -2.822533 4.411857 0.288421 78 1 0 -4.098845 3.329768 0.852867 79 1 0 3.769632 -2.285593 1.622469 80 1 0 5.517976 0.040311 1.097642 81 1 0 3.589203 -2.083186 -1.413891 82 1 0 5.802754 -1.300024 -1.471680 83 1 0 1.298653 -0.238504 1.580530 84 1 0 0.944565 -5.990220 -1.299250 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0755455 0.0218338 0.0181703 808 basis functions, 1584 primitive gaussians, 808 cartesian basis functions 200 alpha electrons 200 beta electrons nuclear repulsion energy 7610.5184747755 Hartrees. NAtoms= 84 NActive= 84 NUniq= 84 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) (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) (A) (A) (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= 9.98D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -3831.29268228 A.U. after 13 cycles Convg = 0.3208D-08 -V/T = 2.0071 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.008909220 RMS 0.001145814 Step number 58 out of a maximum of 457 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 6.37D-01 RLast= 2.50D-01 DXMaxT set to 2.50D-01 Eigenvalues --- 0.00167 0.00232 0.00234 0.00248 0.00256 Eigenvalues --- 0.00297 0.00328 0.00348 0.00371 0.00588 Eigenvalues --- 0.00635 0.00702 0.00924 0.01081 0.01144 Eigenvalues --- 0.01314 0.01657 0.01746 0.01880 0.01946 Eigenvalues --- 0.02086 0.02151 0.02188 0.02224 0.02273 Eigenvalues --- 0.02333 0.02383 0.02409 0.02454 0.02572 Eigenvalues --- 0.02610 0.02767 0.02867 0.02926 0.02939 Eigenvalues --- 0.02998 0.03144 0.03282 0.03451 0.03708 Eigenvalues --- 0.03847 0.04198 0.04289 0.04474 0.04501 Eigenvalues --- 0.04534 0.04624 0.04824 0.04996 0.05088 Eigenvalues --- 0.05135 0.05179 0.05271 0.05313 0.05352 Eigenvalues --- 0.05383 0.05415 0.05449 0.05474 0.05480 Eigenvalues --- 0.05520 0.05553 0.05558 0.05578 0.05661 Eigenvalues --- 0.05703 0.05743 0.05770 0.05783 0.05917 Eigenvalues --- 0.06109 0.06217 0.06497 0.06663 0.07006 Eigenvalues --- 0.07744 0.08399 0.08744 0.09233 0.09412 Eigenvalues --- 0.09793 0.09855 0.10153 0.10831 0.10897 Eigenvalues --- 0.11653 0.12264 0.12424 0.12889 0.12981 Eigenvalues --- 0.13259 0.13554 0.13719 0.13774 0.14090 Eigenvalues --- 0.14324 0.14349 0.14592 0.14965 0.15380 Eigenvalues --- 0.15675 0.15772 0.15858 0.15955 0.15962 Eigenvalues --- 0.15980 0.15990 0.16000 0.16003 0.16010 Eigenvalues --- 0.16017 0.16041 0.16062 0.16094 0.16123 Eigenvalues --- 0.16139 0.16235 0.16300 0.16520 0.16677 Eigenvalues --- 0.17262 0.17801 0.17957 0.18115 0.18761 Eigenvalues --- 0.19603 0.19976 0.20465 0.20841 0.21316 Eigenvalues --- 0.21689 0.21750 0.21789 0.21973 0.22050 Eigenvalues --- 0.22071 0.22253 0.22345 0.22529 0.22827 Eigenvalues --- 0.23194 0.23382 0.23671 0.24084 0.24440 Eigenvalues --- 0.24892 0.24967 0.24986 0.25040 0.25311 Eigenvalues --- 0.25362 0.25621 0.25928 0.26018 0.26211 Eigenvalues --- 0.26323 0.26522 0.26794 0.26991 0.27508 Eigenvalues --- 0.27699 0.28014 0.28097 0.29036 0.31440 Eigenvalues --- 0.33839 0.33925 0.34008 0.34102 0.34129 Eigenvalues --- 0.34217 0.34232 0.34257 0.34299 0.34331 Eigenvalues --- 0.34361 0.34434 0.34469 0.34474 0.34497 Eigenvalues --- 0.34552 0.34588 0.34627 0.34656 0.34695 Eigenvalues --- 0.34865 0.35151 0.35429 0.35980 0.36836 Eigenvalues --- 0.37031 0.38755 0.39149 0.39459 0.40201 Eigenvalues --- 0.41163 0.41954 0.43611 0.43832 0.44338 Eigenvalues --- 0.45114 0.46509 0.47373 0.48222 0.48855 Eigenvalues --- 0.50348 0.50838 0.51546 0.51744 0.52495 Eigenvalues --- 0.52539 0.53047 0.53446 0.54860 0.55593 Eigenvalues --- 0.56603 0.59134 0.61086 0.61149 0.61838 Eigenvalues --- 0.62538 0.63991 0.64636 0.66346 0.69091 Eigenvalues --- 0.70672 0.73172 0.76643 0.77032 0.77306 Eigenvalues --- 0.78977 0.86266 0.90469 0.93832 0.94134 Eigenvalues --- 0.94188 0.95579 0.97626 0.98982 0.99214 Eigenvalues --- 1.00372 1.00784 1.01398 1.03351 1.70195 Eigenvalues --- 9.394681000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.201 < 0.670 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.08048 -0.27198 0.18035 0.01115 Cosine: 0.975 > 0.710 Length: 1.005 GDIIS step was calculated using 4 of the last 57 vectors. Maximum step size ( 0.250) exceeded in Quadratic search. -- Step size scaled by 0.459 Iteration 1 RMS(Cart)= 0.05931633 RMS(Int)= 0.00054686 Iteration 2 RMS(Cart)= 0.00154746 RMS(Int)= 0.00001255 Iteration 3 RMS(Cart)= 0.00000192 RMS(Int)= 0.00001253 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001253 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.49215 -0.00030 0.00002 -0.00047 -0.00045 3.49170 R2 2.55006 0.00001 -0.00004 0.00006 0.00002 2.55009 R3 3.16831 0.00005 -0.00059 0.00103 0.00044 3.16875 R4 2.98679 -0.00087 -0.00000 -0.00049 -0.00049 2.98630 R5 3.02141 0.00205 0.00039 0.00011 0.00050 3.02191 R6 2.78562 -0.00021 0.00014 0.00041 0.00055 2.78618 R7 3.06530 -0.00272 0.00028 -0.00029 -0.00001 3.06529 R8 2.99975 -0.00039 -0.00010 0.00090 0.00080 3.00055 R9 3.03000 -0.00017 -0.00055 -0.00000 -0.00056 3.02944 R10 2.81768 -0.00028 0.00002 -0.00032 -0.00030 2.81738 R11 3.03316 0.00060 0.00033 0.00047 0.00080 3.03396 R12 3.03452 0.00073 0.00003 0.00039 0.00042 3.03494 R13 3.03908 0.00105 -0.00000 -0.00025 -0.00025 3.03883 R14 2.80068 0.00011 -0.00002 -0.00006 -0.00008 2.80060 R15 2.75357 -0.00014 0.00002 0.00104 0.00106 2.75463 R16 2.73802 0.00018 0.00009 0.00007 0.00016 2.73818 R17 2.71714 -0.00006 -0.00017 -0.00007 -0.00024 2.71690 R18 1.86885 0.00155 -0.00023 -0.00017 -0.00039 1.86846 R19 1.84072 0.00066 0.00002 0.00024 0.00026 1.84098 R20 1.83641 -0.00018 0.00004 -0.00026 -0.00022 1.83619 R21 1.83692 -0.00020 0.00002 -0.00028 -0.00026 1.83667 R22 2.65552 -0.00077 -0.00037 -0.00080 -0.00116 2.65435 R23 1.85783 0.00167 -0.00022 0.00168 0.00146 1.85929 R24 2.62575 -0.00051 0.00034 -0.00061 -0.00027 2.62548 R25 1.86134 0.00105 0.00009 0.00071 0.00080 1.86214 R26 2.66819 0.00012 -0.00018 0.00046 0.00028 2.66847 R27 2.70841 -0.00031 -0.00003 0.00078 0.00073 2.70914 R28 2.32615 0.00319 -0.00000 0.00032 0.00032 2.32646 R29 2.31952 -0.00106 0.00011 -0.00028 -0.00016 2.31936 R30 2.75624 0.00030 0.00013 -0.00038 -0.00025 2.75599 R31 2.57126 -0.00311 0.00023 -0.00069 -0.00046 2.57080 R32 1.90980 -0.00045 0.00004 -0.00012 -0.00008 1.90972 R33 2.75384 -0.00004 0.00010 -0.00016 -0.00005 2.75379 R34 2.58037 0.00047 -0.00003 0.00014 0.00011 2.58048 R35 1.90938 -0.00048 -0.00004 -0.00023 -0.00027 1.90911 R36 2.54885 -0.00048 0.00002 -0.00220 -0.00218 2.54667 R37 1.90636 -0.00018 -0.00001 -0.00024 -0.00025 1.90611 R38 1.91252 0.00220 -0.00007 0.00236 0.00229 1.91481 R39 2.75040 0.00069 0.00030 0.00219 0.00248 2.75288 R40 2.61245 0.00104 0.00008 0.00014 0.00022 2.61267 R41 2.60633 0.00112 -0.00019 0.00010 -0.00009 2.60624 R42 2.60736 -0.00151 -0.00013 -0.00037 -0.00050 2.60686 R43 2.47659 -0.00040 0.00018 0.00094 0.00113 2.47772 R44 2.54995 0.00042 -0.00002 0.00087 0.00086 2.55081 R45 2.52926 0.00017 0.00003 -0.00084 -0.00080 2.52846 R46 2.54228 -0.00030 -0.00011 -0.00004 -0.00015 2.54213 R47 2.53406 0.00078 0.00010 0.00004 0.00014 2.53420 R48 2.97935 -0.00002 -0.00034 0.00322 0.00287 2.98222 R49 2.92047 -0.00057 -0.00019 -0.00010 -0.00029 2.92019 R50 2.90673 -0.00023 0.00005 -0.00077 -0.00072 2.90601 R51 2.90737 0.00030 -0.00010 0.00089 0.00080 2.90816 R52 2.91353 0.00098 0.00003 -0.00085 -0.00083 2.91270 R53 2.08023 -0.00004 0.00012 -0.00081 -0.00069 2.07954 R54 2.89705 0.00040 -0.00005 0.00052 0.00047 2.89752 R55 2.06343 0.00011 -0.00002 0.00011 0.00009 2.06351 R56 2.06815 -0.00011 0.00001 -0.00017 -0.00016 2.06799 R57 2.06859 -0.00074 -0.00005 -0.00126 -0.00131 2.06727 R58 2.05427 0.00101 -0.00001 0.00121 0.00120 2.05547 R59 2.06916 -0.00005 0.00001 -0.00002 -0.00001 2.06915 R60 2.06634 -0.00016 0.00001 -0.00025 -0.00024 2.06610 R61 2.90748 -0.00010 0.00041 0.00125 0.00167 2.90914 R62 2.06309 -0.00007 -0.00007 0.00005 -0.00002 2.06308 R63 2.06604 0.00033 -0.00007 0.00002 -0.00004 2.06600 R64 2.87255 0.00027 -0.00019 0.00169 0.00150 2.87405 R65 2.06729 0.00002 -0.00004 -0.00032 -0.00036 2.06693 R66 2.06855 -0.00031 -0.00004 -0.00021 -0.00025 2.06830 R67 2.88633 -0.00017 0.00001 -0.00048 -0.00047 2.88586 R68 2.07231 0.00062 0.00001 -0.00007 -0.00006 2.07225 R69 2.06909 -0.00019 -0.00006 0.00037 0.00031 2.06940 R70 2.06956 -0.00016 -0.00003 0.00001 -0.00002 2.06954 R71 2.06326 0.00090 -0.00006 0.00082 0.00075 2.06401 R72 2.07033 0.00008 -0.00007 0.00034 0.00028 2.07061 R73 2.07440 0.00021 -0.00003 -0.00002 -0.00005 2.07435 R74 2.06661 -0.00017 0.00003 -0.00075 -0.00071 2.06590 R75 2.07104 -0.00022 0.00010 -0.00014 -0.00005 2.07099 R76 2.90993 0.00145 0.00002 0.00137 0.00141 2.91134 R77 2.07891 -0.00000 -0.00002 -0.00005 -0.00008 2.07883 R78 2.93830 -0.00104 0.00056 -0.00303 -0.00249 2.93581 R79 2.06824 0.00061 0.00013 0.00014 0.00027 2.06850 R80 2.91722 0.00165 -0.00027 -0.00054 -0.00080 2.91642 R81 2.08529 0.00009 -0.00004 0.00030 0.00026 2.08555 R82 2.06658 0.00017 -0.00002 0.00005 0.00003 2.06661 R83 2.66419 -0.00017 -0.00021 0.00272 0.00251 2.66670 R84 2.63924 -0.00023 -0.00019 -0.00067 -0.00087 2.63837 R85 2.03876 0.00030 0.00005 0.00032 0.00037 2.03913 R86 2.05549 -0.00013 -0.00003 -0.00026 -0.00030 2.05520 A1 1.68341 -0.00005 0.00004 -0.00039 -0.00035 1.68307 A2 1.80471 0.00191 0.00126 0.00107 0.00233 1.80704 A3 1.78296 -0.00059 -0.00018 0.00264 0.00247 1.78543 A4 1.94340 -0.00014 -0.00035 -0.00328 -0.00363 1.93976 A5 1.83717 -0.00342 -0.00084 -0.00103 -0.00188 1.83529 A6 1.99855 0.00218 0.00010 0.00252 0.00263 2.00118 A7 2.06743 0.00001 0.00013 -0.00154 -0.00141 2.06603 A8 1.77395 0.00201 0.00124 0.00140 0.00264 1.77659 A9 1.85273 0.00163 -0.00020 -0.00395 -0.00415 1.84857 A10 1.95728 -0.00356 0.00006 -0.00098 -0.00092 1.95636 A11 1.78996 -0.00005 0.00016 -0.00109 -0.00093 1.78903 A12 2.04754 -0.00083 -0.00092 0.00110 0.00018 2.04772 A13 2.01539 0.00132 -0.00014 0.00290 0.00275 2.01814 A14 1.77992 -0.00040 -0.00008 -0.00069 -0.00077 1.77914 A15 1.77690 0.00100 0.00014 0.00190 0.00204 1.77894 A16 2.02286 -0.00055 -0.00008 -0.00158 -0.00166 2.02120 A17 1.79504 -0.00012 -0.00022 -0.00028 -0.00050 1.79454 A18 2.03227 -0.00007 0.00019 -0.00019 -0.00000 2.03227 A19 2.01902 0.00023 0.00003 0.00100 0.00103 2.02005 A20 2.07803 -0.00891 -0.00308 -0.01490 -0.01798 2.06005 A21 2.20546 -0.00407 0.00127 0.00369 0.00496 2.21042 A22 2.10021 -0.00590 -0.00018 0.00193 0.00175 2.10195 A23 2.05803 -0.00174 0.00045 -0.00299 -0.00254 2.05549 A24 1.89505 0.00148 -0.00054 0.00253 0.00199 1.89704 A25 1.93841 -0.00011 0.00051 -0.00184 -0.00132 1.93709 A26 1.93966 -0.00037 0.00027 -0.00042 -0.00015 1.93951 A27 1.93326 -0.00013 0.00004 0.00017 0.00021 1.93347 A28 1.90761 0.00167 0.00168 0.00335 0.00503 1.91264 A29 1.84642 -0.00071 -0.00000 0.00110 0.00110 1.84752 A30 1.89788 0.00055 -0.00070 0.00354 0.00273 1.90062 A31 2.13657 0.00015 0.00069 0.00063 0.00128 2.13785 A32 2.06900 0.00030 -0.00065 0.00139 0.00070 2.06969 A33 2.07284 -0.00039 -0.00063 -0.00051 -0.00117 2.07166 A34 2.13061 -0.00034 -0.00015 0.00008 -0.00008 2.13053 A35 2.07022 0.00039 -0.00003 0.00019 0.00015 2.07037 A36 2.07748 -0.00005 0.00009 -0.00069 -0.00061 2.07687 A37 2.07602 -0.00064 0.00014 -0.00318 -0.00312 2.07290 A38 2.10121 0.00072 -0.00032 0.00578 0.00538 2.10658 A39 2.09741 -0.00007 0.00009 0.00034 0.00035 2.09776 A40 2.26536 0.00113 -0.00051 -0.00344 -0.00395 2.26141 A41 2.16446 -0.00052 0.00054 0.00395 0.00449 2.16895 A42 1.85301 -0.00062 0.00001 -0.00037 -0.00038 1.85264 A43 1.82126 0.00116 0.00015 0.00261 0.00276 1.82402 A44 2.06772 -0.00018 -0.00008 0.00070 0.00062 2.06834 A45 1.94730 0.00018 0.00004 0.00085 0.00089 1.94819 A46 1.81023 0.00232 -0.00069 -0.00006 -0.00075 1.80947 A47 1.94235 -0.00059 0.00051 0.00150 0.00201 1.94436 A48 1.92800 -0.00071 -0.00042 -0.00120 -0.00162 1.92638 A49 1.93832 -0.00236 0.00013 -0.00172 -0.00159 1.93673 A50 1.92011 -0.00006 0.00059 0.00134 0.00193 1.92204 A51 1.92232 0.00138 -0.00013 0.00013 -0.00000 1.92232 A52 1.95528 -0.00116 -0.00052 0.00293 0.00241 1.95769 A53 1.88926 0.00239 0.00045 0.00859 0.00904 1.89830 A54 1.86370 -0.00029 0.00010 -0.00353 -0.00341 1.86029 A55 1.98244 -0.00214 0.00033 -0.00331 -0.00300 1.97943 A56 1.86711 0.00154 0.00015 -0.00135 -0.00121 1.86590 A57 1.90181 -0.00028 -0.00055 -0.00384 -0.00440 1.89741 A58 1.89738 0.00014 -0.00003 0.00017 0.00015 1.89753 A59 1.91770 -0.00014 0.00002 -0.00082 -0.00080 1.91689 A60 1.91239 0.00002 -0.00006 0.00037 0.00032 1.91270 A61 1.90349 0.00001 0.00002 0.00060 0.00062 1.90411 A62 1.92459 -0.00006 -0.00000 -0.00057 -0.00057 1.92401 A63 1.90825 0.00003 0.00005 0.00024 0.00029 1.90854 A64 1.97308 -0.00685 0.00136 0.00087 0.00223 1.97531 A65 1.82949 0.00186 -0.00082 -0.00174 -0.00256 1.82694 A66 1.90883 0.00294 0.00018 -0.00013 0.00005 1.90888 A67 1.92409 0.00340 -0.00036 0.00111 0.00074 1.92483 A68 1.93428 -0.00035 0.00005 0.00097 0.00102 1.93530 A69 1.88973 -0.00066 -0.00053 -0.00131 -0.00184 1.88789 A70 1.96045 -0.00017 0.00027 -0.00007 0.00020 1.96065 A71 1.88455 -0.00004 -0.00012 -0.00104 -0.00116 1.88340 A72 1.88485 0.00012 -0.00011 0.00147 0.00136 1.88621 A73 1.92767 0.00024 -0.00014 0.00040 0.00026 1.92794 A74 1.91386 -0.00008 0.00008 -0.00037 -0.00029 1.91357 A75 1.89060 -0.00008 0.00002 -0.00039 -0.00038 1.89022 A76 1.97019 0.00130 0.00047 0.00063 0.00110 1.97129 A77 1.89811 -0.00049 -0.00057 0.00050 -0.00007 1.89804 A78 1.88606 -0.00055 0.00027 -0.00193 -0.00166 1.88440 A79 1.90669 -0.00036 -0.00014 0.00003 -0.00011 1.90658 A80 1.91538 -0.00008 -0.00017 0.00036 0.00019 1.91557 A81 1.88547 0.00014 0.00013 0.00039 0.00052 1.88600 A82 1.87490 0.00176 0.00066 0.00208 0.00274 1.87764 A83 1.89825 -0.00161 -0.00031 0.00332 0.00300 1.90125 A84 1.91067 0.00099 0.00018 -0.00234 -0.00216 1.90851 A85 1.94741 -0.00046 0.00037 -0.00088 -0.00052 1.94689 A86 1.91072 -0.00083 -0.00079 -0.00039 -0.00118 1.90954 A87 1.92105 0.00021 -0.00009 -0.00172 -0.00180 1.91925 A88 1.92845 -0.00059 -0.00023 0.00057 0.00034 1.92879 A89 1.90126 0.00043 -0.00008 0.00152 0.00144 1.90270 A90 1.90855 0.00051 0.00013 -0.00008 0.00005 1.90860 A91 1.88171 -0.00017 0.00029 -0.00102 -0.00073 1.88098 A92 1.95607 0.00028 -0.00023 -0.00007 -0.00030 1.95578 A93 1.88644 -0.00045 0.00013 -0.00091 -0.00078 1.88567 A94 1.94225 -0.00074 0.00004 -0.00057 -0.00053 1.94172 A95 1.93287 0.00011 0.00021 0.00003 0.00025 1.93312 A96 1.93652 -0.00008 0.00006 -0.00105 -0.00099 1.93554 A97 1.88583 0.00020 -0.00016 0.00014 -0.00002 1.88582 A98 1.88055 0.00044 0.00000 0.00025 0.00025 1.88080 A99 1.88357 0.00011 -0.00019 0.00129 0.00111 1.88468 A100 1.95073 -0.00017 0.00017 -0.00041 -0.00024 1.95049 A101 1.92947 -0.00013 0.00042 0.00022 0.00063 1.93010 A102 1.93589 0.00049 -0.00075 0.00139 0.00064 1.93653 A103 1.87516 0.00004 0.00008 -0.00034 -0.00025 1.87491 A104 1.89340 -0.00004 0.00007 0.00004 0.00012 1.89351 A105 1.87650 -0.00020 0.00002 -0.00098 -0.00096 1.87554 A106 1.84559 -0.00071 0.00125 0.00033 0.00159 1.84719 A107 1.81976 -0.00077 0.00006 0.00173 0.00176 1.82152 A108 1.95190 0.00054 -0.00025 0.00055 0.00031 1.95221 A109 2.00619 0.00315 0.00053 -0.00147 -0.00093 2.00526 A110 1.91896 -0.00156 -0.00107 0.00032 -0.00075 1.91821 A111 1.91887 -0.00056 -0.00040 -0.00128 -0.00168 1.91719 A112 1.90155 0.00058 0.00096 0.00220 0.00319 1.90474 A113 1.85666 0.00057 0.00016 0.00117 0.00127 1.85792 A114 1.90677 -0.00095 0.00004 -0.00107 -0.00102 1.90575 A115 1.97363 -0.00142 0.00006 -0.00050 -0.00041 1.97322 A116 1.90880 0.00082 -0.00014 -0.00029 -0.00045 1.90835 A117 1.91499 0.00038 -0.00104 -0.00149 -0.00252 1.91247 A118 2.03215 -0.00045 -0.00025 -0.00060 -0.00085 2.03130 A119 1.97075 0.00022 -0.00059 -0.00212 -0.00270 1.96805 A120 1.96209 0.00013 0.00003 0.00294 0.00297 1.96506 A121 1.76074 -0.00017 -0.00037 -0.00066 -0.00106 1.75968 A122 1.85700 0.00033 0.00063 -0.00068 -0.00005 1.85694 A123 1.86308 -0.00006 0.00065 0.00091 0.00156 1.86464 A124 1.93143 -0.00035 -0.00048 -0.00394 -0.00441 1.92702 A125 1.90821 0.00071 -0.00022 0.00042 0.00022 1.90842 A126 1.90904 0.00017 0.00061 0.00107 0.00166 1.91070 A127 1.80809 -0.00038 -0.00036 0.00006 -0.00036 1.80773 A128 1.97016 -0.00016 -0.00002 -0.00026 -0.00027 1.96990 A129 1.93453 0.00002 0.00040 0.00262 0.00304 1.93757 A130 2.13301 0.00006 0.00038 -0.00208 -0.00170 2.13131 A131 2.10437 0.00106 0.00020 0.00589 0.00609 2.11046 A132 2.04565 -0.00112 -0.00060 -0.00370 -0.00431 2.04135 A133 2.13704 0.00003 -0.00017 0.00017 -0.00002 2.13702 A134 2.13003 -0.00102 -0.00023 0.00059 0.00034 2.13037 A135 2.01612 0.00099 0.00041 -0.00076 -0.00037 2.01575 A136 2.08967 0.00098 0.00035 -0.00171 -0.00136 2.08831 A137 2.12456 -0.00024 -0.00028 0.00308 0.00280 2.12736 A138 2.06884 -0.00073 -0.00005 -0.00142 -0.00148 2.06736 A139 2.25368 0.00069 0.00003 -0.00159 -0.00155 2.25213 A140 1.83041 0.00023 0.00015 0.00224 0.00238 1.83279 A141 2.19898 -0.00092 -0.00015 -0.00063 -0.00079 2.19819 A142 2.30781 -0.00130 -0.00017 0.00199 0.00183 2.30964 A143 1.93937 -0.00014 -0.00011 -0.00256 -0.00268 1.93669 A144 2.03601 0.00144 0.00028 0.00058 0.00084 2.03685 A145 1.98037 -0.00060 -0.00012 -0.00174 -0.00188 1.97849 A146 2.11838 0.00031 0.00018 -0.00090 -0.00072 2.11767 A147 2.18425 0.00030 -0.00006 0.00275 0.00269 2.18694 A148 2.24744 0.00021 0.00001 -0.00021 -0.00023 2.24721 A149 2.01683 -0.00008 0.00000 0.00017 0.00014 2.01697 A150 2.01890 -0.00014 -0.00000 0.00013 0.00009 2.01899 D1 3.01983 -0.00000 0.00030 -0.00180 -0.00150 3.01833 D2 0.93796 -0.00001 0.00028 -0.00215 -0.00186 0.93610 D3 -1.15895 0.00002 0.00025 -0.00217 -0.00192 -1.16087 D4 2.94750 -0.00428 0.00794 0.01550 0.02345 2.97095 D5 1.04237 -0.00100 0.00851 0.01542 0.02392 1.06630 D6 -1.18134 -0.00055 0.00866 0.01743 0.02609 -1.15525 D7 -0.84224 0.00168 0.00469 0.01629 0.02098 -0.82126 D8 1.02216 0.00058 0.00467 0.01920 0.02387 1.04603 D9 -2.95979 -0.00065 0.00421 0.01820 0.02241 -2.93739 D10 -0.89764 0.00038 -0.00662 -0.02153 -0.02815 -0.92579 D11 -2.77790 -0.00040 -0.00766 -0.02330 -0.03096 -2.80886 D12 1.24395 -0.00026 -0.00713 -0.02462 -0.03175 1.21220 D13 -2.73520 0.00017 -0.00381 -0.02640 -0.03021 -2.76541 D14 1.68215 -0.00101 -0.00437 -0.02453 -0.02890 1.65325 D15 -0.53377 -0.00149 -0.00408 -0.02468 -0.02877 -0.56253 D16 2.56198 -0.00594 -0.00687 -0.03140 -0.03827 2.52372 D17 -1.80679 -0.00359 -0.00666 -0.03550 -0.04216 -1.84895 D18 0.42130 -0.00246 -0.00734 -0.03185 -0.03918 0.38211 D19 -1.41046 0.00262 0.00208 0.01212 0.01420 -1.39626 D20 3.01843 -0.00006 0.00074 0.01224 0.01298 3.03141 D21 0.77010 0.00017 0.00190 0.00974 0.01163 0.78173 D22 3.08327 -0.00037 0.00538 -0.00984 -0.00445 3.07881 D23 -1.34887 -0.00033 0.00517 -0.00979 -0.00462 -1.35349 D24 0.85758 0.00038 0.00526 -0.00805 -0.00279 0.85478 D25 -1.62361 0.00051 0.00371 0.00363 0.00733 -1.61628 D26 2.82267 -0.00040 0.00364 0.00189 0.00553 2.82820 D27 0.59602 -0.00056 0.00366 0.00093 0.00459 0.60060 D28 2.75903 0.00024 0.00008 0.00089 0.00097 2.76000 D29 -1.68493 0.00008 -0.00003 0.00064 0.00061 -1.68432 D30 0.55007 0.00005 0.00006 0.00084 0.00090 0.55097 D31 -2.06533 0.00369 0.01263 0.01170 0.02433 -2.04100 D32 2.12167 0.00213 0.01285 0.01100 0.02384 2.14552 D33 0.09881 0.00057 0.01380 0.01348 0.02728 0.12608 D34 -2.71446 -0.00082 -0.00478 0.01709 0.01230 -2.70216 D35 -0.60418 -0.00126 -0.00413 0.01913 0.01500 -0.58917 D36 1.49542 -0.00139 -0.00432 0.01765 0.01333 1.50875 D37 -1.58778 0.00091 -0.00707 0.00829 0.00119 -1.58659 D38 2.71466 0.00116 -0.00625 0.01014 0.00391 2.71857 D39 0.59340 0.00058 -0.00700 0.00597 -0.00102 0.59238 D40 -1.71393 0.00247 0.00142 0.07788 0.07929 -1.63464 D41 0.48529 0.00067 0.00182 0.08203 0.08387 0.56916 D42 2.53054 0.00141 0.00145 0.08006 0.08151 2.61205 D43 1.16060 0.00050 0.00002 -0.00994 -0.00991 1.15068 D44 -3.09722 0.00013 -0.00111 -0.01285 -0.01397 -3.11119 D45 -0.98796 0.00031 -0.00067 -0.01104 -0.01171 -0.99967 D46 -2.77786 -0.00274 -0.00251 0.01781 0.01531 -2.76255 D47 -0.65572 0.00015 -0.00129 0.01713 0.01586 -0.63986 D48 1.41688 -0.00070 -0.00186 0.01692 0.01506 1.43194 D49 2.46720 -0.00135 0.00130 -0.02237 -0.02107 2.44613 D50 0.33433 -0.00031 0.00060 -0.02371 -0.02313 0.31120 D51 -1.73163 -0.00058 0.00172 -0.02205 -0.02033 -1.75195 D52 -1.32189 -0.00058 0.00441 -0.02241 -0.01801 -1.33990 D53 2.84231 -0.00062 0.00468 -0.02322 -0.01854 2.82377 D54 0.79966 -0.00023 0.00468 -0.02290 -0.01822 0.78144 D55 1.71340 0.00005 -0.00301 -0.00573 -0.00874 1.70466 D56 -0.40558 0.00000 -0.00274 -0.00653 -0.00927 -0.41485 D57 -2.44823 0.00040 -0.00274 -0.00621 -0.00895 -2.45718 D58 -0.05950 0.00015 -0.00397 0.00972 0.00574 -0.05376 D59 3.10037 0.00019 -0.00276 0.00239 -0.00036 3.10001 D60 -3.09457 -0.00052 0.00347 -0.00712 -0.00365 -3.09822 D61 0.06530 -0.00048 0.00468 -0.01445 -0.00975 0.05555 D62 1.39381 -0.00000 -0.00130 -0.00635 -0.00765 1.38616 D63 -2.75964 0.00016 -0.00139 -0.00659 -0.00799 -2.76763 D64 -0.71883 0.00012 -0.00149 -0.00683 -0.00832 -0.72715 D65 -1.64076 -0.00000 -0.00027 -0.00164 -0.00191 -1.64267 D66 0.48898 0.00017 -0.00036 -0.00189 -0.00225 0.48673 D67 2.52979 0.00012 -0.00047 -0.00212 -0.00259 2.52721 D68 0.02770 0.00032 -0.00107 0.01035 0.00928 0.03698 D69 -3.11343 0.00015 -0.00015 -0.00106 -0.00121 -3.11464 D70 3.06183 0.00035 -0.00210 0.00568 0.00357 3.06540 D71 -0.07929 0.00017 -0.00119 -0.00574 -0.00693 -0.08622 D72 0.09309 -0.00018 -0.00156 -0.00037 -0.00193 0.09116 D73 -3.06479 0.00008 -0.00039 -0.00413 -0.00452 -3.06931 D74 3.09480 -0.00018 -0.00230 0.02357 0.02127 3.11607 D75 -0.06308 0.00008 -0.00113 0.01981 0.01868 -0.04440 D76 2.64373 0.00021 0.00189 0.01667 0.01856 2.66228 D77 0.64664 -0.00004 0.00076 0.01512 0.01588 0.66252 D78 -1.52948 -0.00042 0.00176 0.01769 0.01946 -1.51002 D79 -0.53040 -0.00009 0.00392 0.02338 0.02730 -0.50310 D80 -2.52748 -0.00034 0.00278 0.02183 0.02462 -2.50286 D81 1.57958 -0.00072 0.00379 0.02441 0.02820 1.60778 D82 -0.01919 -0.00036 0.00086 0.00155 0.00239 -0.01680 D83 3.13840 -0.00104 -0.00035 -0.00053 -0.00092 3.13748 D84 -3.13270 -0.00009 -0.00091 -0.00431 -0.00522 -3.13792 D85 0.02488 -0.00077 -0.00212 -0.00640 -0.00853 0.01635 D86 -3.13879 0.00087 0.00047 0.00051 0.00093 -3.13787 D87 0.02220 0.00017 0.00027 -0.00543 -0.00519 0.01702 D88 -0.02322 0.00066 0.00207 0.00580 0.00786 -0.01536 D89 3.13777 -0.00004 0.00187 -0.00014 0.00175 3.13952 D90 -3.13733 -0.00012 -0.00191 0.00787 0.00596 -3.13138 D91 0.00643 -0.00030 -0.00043 -0.00201 -0.00243 0.00400 D92 0.01046 -0.00022 -0.00101 -0.00236 -0.00338 0.00708 D93 3.13180 0.00051 -0.00081 0.00379 0.00297 3.13477 D94 3.11277 0.00037 0.00186 -0.00968 -0.00781 3.10496 D95 -0.01305 0.00011 0.00073 -0.00608 -0.00535 -0.01840 D96 0.00596 -0.00020 0.00233 -0.00702 -0.00468 0.00128 D97 3.14085 0.00015 -0.00244 0.01046 0.00802 -3.13431 D98 -3.12650 -0.00077 -0.00059 -0.00890 -0.00950 -3.13600 D99 -0.00400 0.00005 0.00086 -0.00639 -0.00553 -0.00953 D100 0.00271 0.00012 -0.00305 0.01293 0.00988 0.01259 D101 -3.13218 -0.00023 0.00173 -0.00457 -0.00283 -3.13501 D102 -0.72411 0.00164 0.00418 0.00377 0.00794 -0.71616 D103 -2.87153 0.00100 0.00373 -0.00744 -0.00371 -2.87525 D104 1.31255 0.00160 0.00411 0.00029 0.00440 1.31695 D105 1.36114 -0.00009 0.00418 0.00244 0.00662 1.36777 D106 -0.78628 -0.00073 0.00373 -0.00877 -0.00503 -0.79132 D107 -2.88538 -0.00013 0.00412 -0.00104 0.00308 -2.88230 D108 -2.78096 0.00077 0.00407 0.00280 0.00687 -2.77409 D109 1.35479 0.00013 0.00362 -0.00841 -0.00479 1.35001 D110 -0.74430 0.00072 0.00401 -0.00068 0.00333 -0.74098 D111 -2.88830 -0.00098 0.00383 0.01491 0.01873 -2.86957 D112 -0.84712 -0.00070 0.00341 0.01400 0.01742 -0.82971 D113 1.24477 0.00046 0.00254 0.01371 0.01625 1.26102 D114 1.30688 -0.00045 0.00356 0.01403 0.01759 1.32447 D115 -2.93513 -0.00017 0.00315 0.01313 0.01627 -2.91885 D116 -0.84324 0.00098 0.00228 0.01284 0.01511 -0.82813 D117 -0.82597 -0.00057 0.00324 0.01411 0.01735 -0.80863 D118 1.21520 -0.00030 0.00283 0.01321 0.01603 1.23124 D119 -2.97609 0.00086 0.00196 0.01291 0.01487 -2.96122 D120 -0.89422 -0.00050 0.00038 -0.00410 -0.00371 -0.89793 D121 -2.99224 -0.00034 0.00041 -0.00391 -0.00350 -2.99574 D122 1.19957 -0.00050 0.00046 -0.00487 -0.00441 1.19516 D123 1.11305 0.00056 -0.00008 -0.00431 -0.00439 1.10866 D124 -0.98496 0.00072 -0.00006 -0.00413 -0.00418 -0.98914 D125 -3.07634 0.00056 -0.00000 -0.00508 -0.00509 -3.08143 D126 -3.03856 -0.00016 0.00066 -0.00369 -0.00303 -3.04159 D127 1.14661 0.00000 0.00068 -0.00350 -0.00282 1.14379 D128 -0.94477 -0.00015 0.00073 -0.00446 -0.00373 -0.94850 D129 0.94827 0.00098 0.00223 0.00286 0.00509 0.95336 D130 3.03614 0.00083 0.00273 0.00231 0.00503 3.04117 D131 -1.16716 0.00081 0.00254 0.00212 0.00466 -1.16250 D132 -1.03987 -0.00138 0.00296 0.00284 0.00581 -1.03407 D133 1.04799 -0.00153 0.00346 0.00229 0.00575 1.05374 D134 3.12788 -0.00155 0.00328 0.00210 0.00538 3.13326 D135 3.10101 0.00070 0.00250 0.00402 0.00652 3.10753 D136 -1.09431 0.00054 0.00300 0.00347 0.00647 -1.08784 D137 0.98558 0.00053 0.00281 0.00328 0.00610 0.99167 D138 -0.47896 0.00046 -0.00307 -0.02968 -0.03277 -0.51173 D139 2.64467 0.00042 -0.00427 -0.02257 -0.02683 2.61783 D140 1.70428 -0.00073 -0.00317 -0.02165 -0.02482 1.67946 D141 -1.45527 -0.00078 -0.00436 -0.01453 -0.01889 -1.47416 D142 -2.49953 -0.00034 -0.00314 -0.02811 -0.03126 -2.53079 D143 0.62409 -0.00039 -0.00433 -0.02100 -0.02532 0.59878 D144 3.08386 0.00005 0.00038 -0.00588 -0.00551 3.07835 D145 0.97882 0.00004 0.00045 -0.00479 -0.00435 0.97448 D146 -1.10344 0.00004 0.00046 -0.00432 -0.00386 -1.10730 D147 -1.10860 -0.00004 0.00040 -0.00642 -0.00602 -1.11463 D148 3.06955 -0.00004 0.00047 -0.00534 -0.00487 3.06468 D149 0.98729 -0.00005 0.00049 -0.00487 -0.00438 0.98291 D150 0.98700 -0.00003 0.00046 -0.00610 -0.00564 0.98136 D151 -1.11804 -0.00003 0.00054 -0.00501 -0.00448 -1.12251 D152 3.08289 -0.00004 0.00055 -0.00455 -0.00399 3.07890 D153 -2.99711 0.00017 0.00169 -0.01584 -0.01415 -3.01126 D154 -0.93306 -0.00012 0.00185 -0.01582 -0.01396 -0.94703 D155 1.12513 -0.00013 0.00204 -0.01608 -0.01404 1.11109 D156 -0.88299 0.00015 0.00117 -0.01476 -0.01359 -0.89658 D157 1.18105 -0.00014 0.00134 -0.01474 -0.01340 1.16765 D158 -3.04394 -0.00014 0.00153 -0.01500 -0.01347 -3.05742 D159 1.18119 0.00006 0.00115 -0.01406 -0.01291 1.16828 D160 -3.03795 -0.00023 0.00132 -0.01403 -0.01272 -3.05067 D161 -0.97976 -0.00024 0.00150 -0.01430 -0.01279 -0.99256 D162 0.88839 -0.00231 -0.00522 0.00183 -0.00337 0.88501 D163 2.94894 -0.00209 -0.00435 0.00445 0.00009 2.94902 D164 -1.19470 -0.00198 -0.00575 0.00198 -0.00377 -1.19848 D165 -1.19064 -0.00118 -0.00547 -0.00302 -0.00846 -1.19910 D166 0.86991 -0.00096 -0.00459 -0.00040 -0.00500 0.86491 D167 3.00946 -0.00085 -0.00599 -0.00287 -0.00886 3.00059 D168 2.96166 -0.00057 -0.00506 0.00000 -0.00503 2.95663 D169 -1.26098 -0.00035 -0.00418 0.00263 -0.00157 -1.26255 D170 0.87857 -0.00025 -0.00559 0.00016 -0.00543 0.87314 D171 0.77431 -0.00036 0.00240 0.00033 0.00272 0.77703 D172 -2.36775 -0.00019 0.00148 0.01169 0.01317 -2.35458 D173 -1.30164 -0.00044 0.00245 -0.00123 0.00122 -1.30042 D174 1.83948 -0.00027 0.00154 0.01013 0.01167 1.85116 D175 2.90761 0.00005 0.00224 0.00058 0.00282 2.91043 D176 -0.23445 0.00023 0.00132 0.01195 0.01327 -0.22118 D177 2.83259 0.00000 0.00041 -0.00669 -0.00629 2.82630 D178 0.69327 0.00009 0.00155 -0.00326 -0.00172 0.69155 D179 -1.24841 0.00011 0.00079 -0.00377 -0.00299 -1.25140 D180 -1.43857 0.00023 0.00223 -0.00594 -0.00371 -1.44227 D181 2.70530 0.00031 0.00337 -0.00250 0.00086 2.70617 D182 0.76362 0.00034 0.00261 -0.00302 -0.00041 0.76321 D183 0.73760 0.00008 0.00087 -0.00767 -0.00679 0.73081 D184 -1.40171 0.00017 0.00201 -0.00424 -0.00223 -1.40394 D185 2.93979 0.00019 0.00125 -0.00475 -0.00350 2.93629 D186 -1.92436 0.00028 0.00090 0.02231 0.02322 -1.90113 D187 0.11905 0.00074 0.00023 0.02100 0.02124 0.14029 D188 2.21271 0.00044 0.00048 0.02405 0.02453 2.23725 D189 2.27228 0.00001 -0.00042 0.01912 0.01870 2.29098 D190 -1.96750 0.00047 -0.00109 0.01781 0.01672 -1.95078 D191 0.12616 0.00017 -0.00084 0.02086 0.02001 0.14618 D192 0.13618 -0.00034 0.00049 0.02093 0.02141 0.15759 D193 2.17959 0.00013 -0.00018 0.01962 0.01943 2.19902 D194 -2.00993 -0.00017 0.00007 0.02267 0.02272 -1.98721 D195 -0.59790 -0.00037 -0.00083 -0.01283 -0.01366 -0.61157 D196 -2.65751 -0.00009 0.00001 -0.00849 -0.00849 -2.66600 D197 1.50788 0.00032 0.00004 -0.00956 -0.00952 1.49836 D198 1.58359 -0.00090 -0.00169 -0.01511 -0.01680 1.56678 D199 -0.47603 -0.00062 -0.00085 -0.01078 -0.01162 -0.48765 D200 -2.59381 -0.00022 -0.00082 -0.01185 -0.01266 -2.60647 D201 -2.76261 -0.00063 -0.00095 -0.01582 -0.01678 -2.77939 D202 1.46097 -0.00035 -0.00011 -0.01149 -0.01160 1.44936 D203 -0.65682 0.00005 -0.00008 -0.01256 -0.01264 -0.66946 D204 0.03002 -0.00041 -0.00209 0.00455 0.00246 0.03248 D205 -3.11383 -0.00023 -0.00364 0.01486 0.01122 -3.10261 D206 -3.12767 -0.00014 -0.00093 0.00083 -0.00010 -3.12777 D207 0.01166 0.00004 -0.00248 0.01114 0.00866 0.02032 D208 -0.02008 0.00068 0.00164 0.00540 0.00703 -0.01305 D209 3.12331 0.00053 0.00287 -0.00279 0.00009 3.12340 D210 3.13685 0.00001 0.00048 0.00341 0.00387 3.14071 D211 -0.00295 -0.00013 0.00170 -0.00477 -0.00307 -0.00603 Item Value Threshold Converged? Maximum Force 0.008909 0.002500 NO RMS Force 0.001146 0.001667 YES Maximum Displacement 0.192526 0.010000 NO RMS Displacement 0.058581 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H36N7O16P3S)] Deg. of freedom 246 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -11.797973 -1.866026 -2.101243 2 15 0 0.838695 4.247313 -0.693959 3 15 0 3.466220 3.217840 -0.883170 4 15 0 7.938596 -1.767324 0.008446 5 8 0 2.162261 3.518783 0.033491 6 8 0 -0.292210 4.141076 0.404700 7 8 0 4.190138 2.074727 -0.052255 8 8 0 6.405406 -2.147648 0.295368 9 8 0 0.435090 3.179649 -1.813962 10 8 0 4.446272 4.469780 -0.677954 11 8 0 8.707278 -2.611803 1.137734 12 8 0 8.243166 -2.603035 -1.331237 13 8 0 -1.262924 0.674593 2.413829 14 8 0 4.416681 -3.737488 -0.536316 15 8 0 3.586871 -0.451273 0.672751 16 8 0 1.155931 5.622936 -1.119195 17 8 0 3.100029 2.910153 -2.295259 18 8 0 8.243107 -0.318264 -0.053694 19 8 0 -3.467356 -0.567204 1.450513 20 8 0 -8.810159 0.026231 1.135065 21 7 0 -4.815591 1.095730 2.201509 22 7 0 -8.037117 -1.167478 -0.638828 23 7 0 -2.441339 -3.398619 0.107792 24 7 0 1.930202 -2.030611 0.670881 25 7 0 -0.226842 -1.505892 1.027265 26 7 0 -0.720158 -4.811821 -0.583905 27 7 0 1.616447 -4.230561 -0.390128 28 6 0 -2.086079 2.464759 0.912521 29 6 0 -2.372136 1.482560 2.114160 30 6 0 -10.265698 -0.911674 -1.706966 31 6 0 -0.645545 2.957016 1.178010 32 6 0 -9.311154 -1.816886 -0.919277 33 6 0 -6.058651 0.363877 1.986688 34 6 0 4.891544 1.004851 -0.732658 35 6 0 -6.500461 0.351107 0.512052 36 6 0 -2.179029 1.738855 -0.439974 37 6 0 -3.065608 3.651245 0.945528 38 6 0 3.374879 -1.846936 0.707336 39 6 0 4.916348 -0.195113 0.201447 40 6 0 4.127536 -2.378594 -0.527308 41 6 0 5.394995 -1.498650 -0.495152 42 6 0 -3.598224 0.576757 1.886246 43 6 0 -7.891147 -0.264890 0.375420 44 6 0 -1.124289 -3.655858 -0.016048 45 6 0 1.189458 -3.093691 0.188553 46 6 0 -0.141915 -2.737847 0.412390 47 6 0 1.019061 -1.122419 1.167978 48 6 0 0.592202 -5.024942 -0.734043 49 1 0 -12.492224 -0.830614 -2.617910 50 1 0 1.233986 2.975346 -2.359530 51 1 0 4.166126 5.225560 -1.225116 52 1 0 8.843764 -2.080808 1.939954 53 1 0 8.997480 -2.222026 -1.811316 54 1 0 -1.337947 -0.180286 1.932579 55 1 0 3.546660 -4.197534 -0.585704 56 1 0 -4.867202 2.053642 2.519334 57 1 0 -7.266442 -1.319024 -1.274213 58 1 0 -3.102439 -4.113473 -0.155547 59 1 0 -2.762421 -2.546041 0.551345 60 1 0 -2.554703 2.107176 3.001574 61 1 0 -10.517801 -0.041678 -1.097100 62 1 0 -9.791771 -0.578628 -2.635428 63 1 0 -0.536377 3.265070 2.222002 64 1 0 0.076522 2.168036 0.979931 65 1 0 -9.105061 -2.735071 -1.479074 66 1 0 -9.768932 -2.091871 0.034768 67 1 0 -6.843534 0.819606 2.593442 68 1 0 -5.911426 -0.661169 2.337207 69 1 0 4.370086 0.776252 -1.666555 70 1 0 5.917430 1.321503 -0.945299 71 1 0 -6.554234 1.383467 0.146199 72 1 0 -5.753921 -0.182143 -0.085876 73 1 0 -3.045809 4.168357 1.913593 74 1 0 -1.564492 0.832405 -0.447055 75 1 0 -1.837184 2.385809 -1.250872 76 1 0 -3.212160 1.443964 -0.655098 77 1 0 -2.806983 4.384724 0.177239 78 1 0 -4.091296 3.318261 0.750266 79 1 0 3.787266 -2.301247 1.620402 80 1 0 5.564987 0.023729 1.055576 81 1 0 3.542173 -2.063874 -1.408384 82 1 0 5.777625 -1.325066 -1.504820 83 1 0 1.338853 -0.191678 1.610506 84 1 0 0.863898 -5.967826 -1.203025 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0754256 0.0219104 0.0182407 808 basis functions, 1584 primitive gaussians, 808 cartesian basis functions 200 alpha electrons 200 beta electrons nuclear repulsion energy 7617.3916902964 Hartrees. NAtoms= 84 NActive= 84 NUniq= 84 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) (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) (A) (A) (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= 9.98D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -3831.29379568 A.U. after 11 cycles Convg = 0.8876D-08 -V/T = 2.0071 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.015404643 RMS 0.001973884 Step number 59 out of a maximum of 457 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.08D+00 RLast= 2.50D-01 DXMaxT set to 3.54D-01 Eigenvalues --- 0.00160 0.00207 0.00236 0.00253 0.00262 Eigenvalues --- 0.00311 0.00337 0.00345 0.00377 0.00572 Eigenvalues --- 0.00648 0.00691 0.00875 0.01031 0.01146 Eigenvalues --- 0.01220 0.01671 0.01747 0.01868 0.01950 Eigenvalues --- 0.02095 0.02165 0.02197 0.02228 0.02245 Eigenvalues --- 0.02338 0.02396 0.02403 0.02439 0.02556 Eigenvalues --- 0.02603 0.02815 0.02885 0.02914 0.02927 Eigenvalues --- 0.03032 0.03156 0.03284 0.03454 0.03702 Eigenvalues --- 0.03805 0.04199 0.04349 0.04477 0.04493 Eigenvalues --- 0.04528 0.04605 0.04943 0.05036 0.05080 Eigenvalues --- 0.05094 0.05163 0.05269 0.05302 0.05362 Eigenvalues --- 0.05378 0.05409 0.05426 0.05478 0.05480 Eigenvalues --- 0.05523 0.05550 0.05565 0.05574 0.05665 Eigenvalues --- 0.05688 0.05771 0.05781 0.05789 0.05934 Eigenvalues --- 0.06064 0.06135 0.06536 0.06751 0.07026 Eigenvalues --- 0.07597 0.08298 0.08677 0.09266 0.09372 Eigenvalues --- 0.09795 0.09860 0.10163 0.10661 0.10894 Eigenvalues --- 0.11668 0.12167 0.12339 0.12906 0.12986 Eigenvalues --- 0.13263 0.13553 0.13757 0.13802 0.14105 Eigenvalues --- 0.14269 0.14341 0.14823 0.14993 0.15123 Eigenvalues --- 0.15595 0.15782 0.15863 0.15955 0.15960 Eigenvalues --- 0.15978 0.15996 0.16000 0.16003 0.16008 Eigenvalues --- 0.16033 0.16042 0.16079 0.16114 0.16124 Eigenvalues --- 0.16140 0.16287 0.16471 0.16638 0.16787 Eigenvalues --- 0.17263 0.17866 0.18004 0.18097 0.18820 Eigenvalues --- 0.19433 0.20018 0.20055 0.20912 0.20996 Eigenvalues --- 0.21434 0.21740 0.21755 0.21964 0.22066 Eigenvalues --- 0.22076 0.22174 0.22352 0.22487 0.22740 Eigenvalues --- 0.23194 0.23484 0.23642 0.24087 0.24123 Eigenvalues --- 0.24686 0.24893 0.25018 0.25043 0.25246 Eigenvalues --- 0.25365 0.25691 0.25819 0.25964 0.26025 Eigenvalues --- 0.26345 0.26492 0.26832 0.27065 0.27546 Eigenvalues --- 0.27717 0.28008 0.28106 0.28716 0.30458 Eigenvalues --- 0.33621 0.33870 0.33963 0.34069 0.34134 Eigenvalues --- 0.34190 0.34221 0.34254 0.34299 0.34322 Eigenvalues --- 0.34332 0.34433 0.34460 0.34475 0.34497 Eigenvalues --- 0.34554 0.34594 0.34624 0.34669 0.34767 Eigenvalues --- 0.34787 0.34978 0.35291 0.35957 0.36832 Eigenvalues --- 0.37042 0.38762 0.39179 0.39335 0.39994 Eigenvalues --- 0.41152 0.41960 0.43518 0.43786 0.44334 Eigenvalues --- 0.45019 0.46577 0.47302 0.48200 0.48861 Eigenvalues --- 0.50329 0.50836 0.51529 0.51750 0.52140 Eigenvalues --- 0.52425 0.52984 0.53425 0.54919 0.55667 Eigenvalues --- 0.56517 0.59091 0.60994 0.61130 0.61821 Eigenvalues --- 0.63498 0.63990 0.64544 0.66365 0.69275 Eigenvalues --- 0.70651 0.71224 0.76641 0.77022 0.77342 Eigenvalues --- 0.79012 0.86422 0.90601 0.93399 0.94026 Eigenvalues --- 0.94119 0.95598 0.97610 0.98925 0.99172 Eigenvalues --- 1.00315 1.00794 1.01262 1.03026 1.90689 Eigenvalues --- 12.938601000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.215 < 0.620 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 2.29199 -1.81143 0.09372 0.11042 0.31530 Cosine: 0.951 > 0.670 Length: 0.847 GDIIS step was calculated using 5 of the last 58 vectors. Maximum step size ( 0.354) exceeded in Quadratic search. -- Step size scaled by 0.313 Iteration 1 RMS(Cart)= 0.06107082 RMS(Int)= 0.00098657 Iteration 2 RMS(Cart)= 0.00154010 RMS(Int)= 0.00005101 Iteration 3 RMS(Cart)= 0.00000235 RMS(Int)= 0.00005099 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005099 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.49170 -0.00018 -0.00013 -0.00043 -0.00057 3.49114 R2 2.55009 0.00001 -0.00002 0.00007 0.00005 2.55013 R3 3.16875 -0.00036 -0.00023 0.00394 0.00371 3.17246 R4 2.98630 -0.00161 -0.00022 -0.00166 -0.00188 2.98441 R5 3.02191 0.00156 0.00045 -0.00142 -0.00097 3.02094 R6 2.78618 0.00009 0.00034 0.00019 0.00053 2.78671 R7 3.06529 -0.00195 0.00028 0.00012 0.00040 3.06569 R8 3.00055 -0.00156 0.00033 0.00043 0.00076 3.00131 R9 3.02944 -0.00028 -0.00058 0.00085 0.00027 3.02972 R10 2.81738 -0.00020 -0.00013 0.00022 0.00009 2.81747 R11 3.03396 0.00053 0.00054 -0.00064 -0.00010 3.03386 R12 3.03494 0.00064 0.00018 -0.00010 0.00008 3.03503 R13 3.03883 0.00095 -0.00011 -0.00029 -0.00040 3.03844 R14 2.80060 0.00010 -0.00005 0.00010 0.00005 2.80064 R15 2.75463 0.00069 0.00045 0.00038 0.00083 2.75546 R16 2.73818 -0.00185 0.00012 -0.00054 -0.00042 2.73776 R17 2.71690 0.00033 -0.00024 0.00129 0.00106 2.71796 R18 1.86846 0.00133 -0.00041 0.00122 0.00081 1.86927 R19 1.84098 0.00079 0.00011 0.00051 0.00062 1.84160 R20 1.83619 -0.00006 -0.00005 -0.00023 -0.00028 1.83591 R21 1.83667 -0.00006 -0.00008 -0.00021 -0.00028 1.83638 R22 2.65435 -0.00002 -0.00074 -0.00017 -0.00091 2.65344 R23 1.85929 0.00155 0.00042 0.00127 0.00169 1.86098 R24 2.62548 -0.00053 0.00013 -0.00172 -0.00158 2.62390 R25 1.86214 0.00089 0.00033 0.00106 0.00139 1.86353 R26 2.66847 -0.00325 -0.00005 0.00173 0.00177 2.67024 R27 2.70914 -0.00231 0.00027 0.00242 0.00264 2.71179 R28 2.32646 0.00294 0.00009 0.00086 0.00095 2.32741 R29 2.31936 -0.00098 0.00002 -0.00038 -0.00036 2.31901 R30 2.75599 0.00015 -0.00001 0.00005 0.00004 2.75603 R31 2.57080 -0.00238 0.00008 -0.00132 -0.00124 2.56956 R32 1.90972 -0.00038 0.00001 -0.00027 -0.00026 1.90947 R33 2.75379 -0.00006 0.00006 -0.00026 -0.00020 2.75359 R34 2.58048 0.00057 0.00002 0.00023 0.00026 2.58073 R35 1.90911 -0.00037 -0.00011 -0.00017 -0.00028 1.90883 R36 2.54667 -0.00015 -0.00084 -0.00218 -0.00302 2.54365 R37 1.90611 -0.00000 -0.00010 -0.00002 -0.00012 1.90599 R38 1.91481 0.00174 0.00088 0.00226 0.00314 1.91795 R39 2.75288 0.00017 0.00122 0.00218 0.00340 2.75628 R40 2.61267 0.00064 0.00014 0.00060 0.00074 2.61340 R41 2.60624 0.00118 -0.00024 0.00168 0.00144 2.60768 R42 2.60686 -0.00081 -0.00030 -0.00002 -0.00031 2.60655 R43 2.47772 -0.00184 0.00056 0.00037 0.00093 2.47865 R44 2.55081 0.00043 0.00033 0.00084 0.00116 2.55197 R45 2.52846 0.00054 -0.00028 -0.00112 -0.00140 2.52705 R46 2.54213 -0.00025 -0.00013 0.00030 0.00018 2.54231 R47 2.53420 0.00074 0.00013 -0.00020 -0.00007 2.53413 R48 2.98222 0.00017 0.00088 0.00293 0.00381 2.98604 R49 2.92019 0.00035 -0.00020 -0.00053 -0.00073 2.91946 R50 2.90601 0.00021 -0.00025 0.00018 -0.00006 2.90595 R51 2.90816 -0.00014 0.00022 0.00021 0.00043 2.90859 R52 2.91270 0.00092 -0.00031 -0.00112 -0.00143 2.91128 R53 2.07954 -0.00010 -0.00020 -0.00134 -0.00153 2.07801 R54 2.89752 0.00029 0.00013 0.00059 0.00071 2.89824 R55 2.06351 0.00007 0.00002 0.00011 0.00013 2.06364 R56 2.06799 -0.00005 -0.00006 -0.00017 -0.00022 2.06777 R57 2.06727 -0.00042 -0.00054 -0.00086 -0.00140 2.06588 R58 2.05547 0.00062 0.00045 0.00142 0.00186 2.05733 R59 2.06915 -0.00004 0.00001 -0.00008 -0.00007 2.06908 R60 2.06610 -0.00008 -0.00008 -0.00017 -0.00025 2.06585 R61 2.90914 -0.00061 0.00097 -0.00058 0.00039 2.90953 R62 2.06308 -0.00005 -0.00004 -0.00004 -0.00009 2.06299 R63 2.06600 0.00026 -0.00008 0.00009 0.00001 2.06600 R64 2.87405 -0.00081 0.00049 0.00097 0.00146 2.87551 R65 2.06693 0.00015 -0.00016 0.00003 -0.00013 2.06680 R66 2.06830 -0.00022 -0.00010 -0.00011 -0.00021 2.06809 R67 2.88586 -0.00008 -0.00015 -0.00043 -0.00058 2.88528 R68 2.07225 0.00066 -0.00006 0.00057 0.00051 2.07277 R69 2.06940 -0.00024 0.00008 0.00019 0.00027 2.06967 R70 2.06954 -0.00009 -0.00002 0.00012 0.00010 2.06964 R71 2.06401 0.00047 0.00021 0.00092 0.00113 2.06515 R72 2.07061 -0.00005 0.00006 0.00001 0.00007 2.07068 R73 2.07435 0.00021 -0.00005 0.00002 -0.00003 2.07432 R74 2.06590 0.00007 -0.00024 -0.00048 -0.00071 2.06519 R75 2.07099 -0.00026 0.00006 -0.00041 -0.00035 2.07064 R76 2.91134 0.00194 0.00046 0.00152 0.00209 2.91344 R77 2.07883 -0.00008 -0.00005 -0.00035 -0.00040 2.07843 R78 2.93581 -0.00018 -0.00056 -0.00381 -0.00450 2.93131 R79 2.06850 0.00036 0.00016 -0.00004 0.00012 2.06863 R80 2.91642 0.00387 -0.00057 -0.00273 -0.00332 2.91310 R81 2.08555 0.00009 0.00008 0.00042 0.00050 2.08605 R82 2.06661 0.00015 -0.00001 0.00014 0.00012 2.06673 R83 2.66670 -0.00110 0.00083 0.00242 0.00325 2.66995 R84 2.63837 0.00104 -0.00046 -0.00042 -0.00088 2.63750 R85 2.03913 0.00019 0.00016 0.00075 0.00091 2.04004 R86 2.05520 -0.00002 -0.00013 -0.00012 -0.00025 2.05495 A1 1.68307 0.00003 -0.00011 -0.00028 -0.00039 1.68267 A2 1.80704 -0.00108 0.00189 -0.00478 -0.00288 1.80416 A3 1.78543 0.00057 0.00066 0.00457 0.00523 1.79066 A4 1.93976 0.00018 -0.00172 -0.00223 -0.00395 1.93582 A5 1.83529 -0.00593 -0.00128 -0.00108 -0.00235 1.83294 A6 2.00118 0.00574 0.00114 0.00307 0.00421 2.00539 A7 2.06603 -0.00024 -0.00042 -0.00005 -0.00046 2.06556 A8 1.77659 -0.00477 0.00219 -0.00009 0.00210 1.77869 A9 1.84857 0.00755 -0.00181 -0.00184 -0.00365 1.84492 A10 1.95636 -0.00508 -0.00044 -0.00097 -0.00140 1.95496 A11 1.78903 0.00158 -0.00026 -0.00006 -0.00032 1.78872 A12 2.04772 0.00041 -0.00070 -0.00002 -0.00072 2.04700 A13 2.01814 0.00085 0.00101 0.00257 0.00359 2.02172 A14 1.77914 -0.00022 -0.00035 -0.00026 -0.00061 1.77853 A15 1.77894 0.00065 0.00081 0.00100 0.00181 1.78075 A16 2.02120 -0.00041 -0.00066 -0.00093 -0.00159 2.01961 A17 1.79454 -0.00009 -0.00033 0.00044 0.00011 1.79465 A18 2.03227 -0.00002 0.00014 -0.00103 -0.00089 2.03138 A19 2.02005 0.00015 0.00041 0.00098 0.00140 2.02144 A20 2.06005 -0.00341 -0.00925 -0.00419 -0.01344 2.04661 A21 2.21042 -0.01374 0.00299 -0.00157 0.00142 2.21184 A22 2.10195 -0.00253 0.00018 0.00023 0.00041 2.10236 A23 2.05549 -0.00123 -0.00057 -0.00191 -0.00248 2.05301 A24 1.89704 0.00055 0.00021 0.00403 0.00424 1.90128 A25 1.93709 -0.00028 -0.00020 -0.00287 -0.00307 1.93401 A26 1.93951 -0.00033 0.00017 -0.00103 -0.00086 1.93865 A27 1.93347 -0.00017 0.00015 0.00030 0.00045 1.93392 A28 1.91264 -0.00002 0.00334 -0.00714 -0.00380 1.90884 A29 1.84752 -0.00061 0.00037 -0.00206 -0.00169 1.84583 A30 1.90062 0.00215 0.00066 0.00324 0.00341 1.90403 A31 2.13785 -0.00007 0.00094 0.00047 0.00126 2.13911 A32 2.06969 0.00025 -0.00030 0.00218 0.00173 2.07143 A33 2.07166 -0.00013 -0.00096 0.00066 -0.00044 2.07122 A34 2.13053 -0.00035 -0.00007 -0.00004 -0.00012 2.13041 A35 2.07037 0.00033 -0.00001 0.00059 0.00057 2.07094 A36 2.07687 0.00002 -0.00017 -0.00036 -0.00053 2.07634 A37 2.07290 -0.00037 -0.00114 -0.00383 -0.00502 2.06788 A38 2.10658 0.00039 0.00187 0.00476 0.00659 2.11317 A39 2.09776 -0.00004 0.00020 -0.00037 -0.00023 2.09753 A40 2.26141 0.00617 -0.00175 -0.00301 -0.00476 2.25665 A41 2.16895 -0.00569 0.00198 0.00378 0.00577 2.17472 A42 1.85264 -0.00048 -0.00015 -0.00090 -0.00107 1.85157 A43 1.82402 -0.00026 0.00114 0.00162 0.00275 1.82677 A44 2.06834 0.00002 0.00019 0.00067 0.00087 2.06921 A45 1.94819 -0.00033 0.00033 0.00103 0.00136 1.94955 A46 1.80947 0.00270 -0.00090 0.00656 0.00567 1.81514 A47 1.94436 -0.00169 0.00113 0.00295 0.00408 1.94844 A48 1.92638 0.00007 -0.00091 -0.00281 -0.00371 1.92267 A49 1.93673 -0.00155 -0.00030 -0.00459 -0.00491 1.93182 A50 1.92204 -0.00092 0.00115 -0.00172 -0.00057 1.92147 A51 1.92232 0.00139 -0.00019 -0.00017 -0.00037 1.92195 A52 1.95769 0.00024 0.00061 0.00770 0.00832 1.96601 A53 1.89830 0.00055 0.00381 0.00411 0.00793 1.90623 A54 1.86029 -0.00016 -0.00140 -0.00624 -0.00763 1.85266 A55 1.97943 -0.00212 -0.00081 -0.00733 -0.00817 1.97126 A56 1.86590 0.00122 -0.00042 0.00024 -0.00019 1.86571 A57 1.89741 0.00040 -0.00205 0.00123 -0.00083 1.89658 A58 1.89753 0.00010 0.00003 0.00024 0.00027 1.89780 A59 1.91689 -0.00007 -0.00028 -0.00046 -0.00074 1.91615 A60 1.91270 -0.00000 0.00007 0.00035 0.00042 1.91312 A61 1.90411 -0.00006 0.00029 0.00013 0.00042 1.90453 A62 1.92401 0.00001 -0.00024 -0.00041 -0.00065 1.92336 A63 1.90854 0.00002 0.00013 0.00015 0.00028 1.90882 A64 1.97531 -0.00648 0.00196 -0.01226 -0.01030 1.96501 A65 1.82694 0.00277 -0.00154 0.00353 0.00200 1.82894 A66 1.90888 0.00172 -0.00005 0.00103 0.00097 1.90985 A67 1.92483 0.00329 -0.00005 0.00502 0.00496 1.92980 A68 1.93530 -0.00032 0.00054 0.00163 0.00215 1.93746 A69 1.88789 -0.00060 -0.00108 0.00167 0.00057 1.88846 A70 1.96065 -0.00010 0.00028 -0.00052 -0.00024 1.96040 A71 1.88340 0.00004 -0.00053 -0.00031 -0.00084 1.88255 A72 1.88621 -0.00002 0.00044 0.00079 0.00123 1.88744 A73 1.92794 0.00014 -0.00004 0.00067 0.00063 1.92856 A74 1.91357 -0.00001 -0.00002 -0.00034 -0.00037 1.91320 A75 1.89022 -0.00005 -0.00013 -0.00028 -0.00041 1.88981 A76 1.97129 0.00084 0.00069 -0.00100 -0.00031 1.97098 A77 1.89804 -0.00034 -0.00037 0.00022 -0.00014 1.89790 A78 1.88440 -0.00030 -0.00042 0.00042 0.00000 1.88440 A79 1.90658 -0.00020 -0.00014 0.00117 0.00103 1.90761 A80 1.91557 -0.00009 -0.00007 -0.00026 -0.00033 1.91524 A81 1.88600 0.00006 0.00030 -0.00056 -0.00026 1.88574 A82 1.87764 -0.00739 0.00157 0.00303 0.00460 1.88224 A83 1.90125 -0.00143 0.00085 0.00216 0.00300 1.90425 A84 1.90851 0.00649 -0.00064 -0.00174 -0.00237 1.90614 A85 1.94689 0.00171 0.00018 -0.00033 -0.00017 1.94672 A86 1.90954 0.00126 -0.00108 -0.00151 -0.00259 1.90695 A87 1.91925 -0.00063 -0.00084 -0.00154 -0.00238 1.91687 A88 1.92879 -0.00081 -0.00002 -0.00011 -0.00013 1.92866 A89 1.90270 0.00033 0.00048 0.00165 0.00213 1.90484 A90 1.90860 0.00054 0.00001 0.00044 0.00045 1.90905 A91 1.88098 0.00005 0.00004 -0.00000 0.00004 1.88102 A92 1.95578 0.00033 -0.00038 -0.00023 -0.00062 1.95516 A93 1.88567 -0.00044 -0.00010 -0.00173 -0.00183 1.88383 A94 1.94172 -0.00029 -0.00010 0.00071 0.00061 1.94233 A95 1.93312 -0.00006 0.00025 -0.00176 -0.00151 1.93161 A96 1.93554 0.00009 -0.00036 -0.00021 -0.00058 1.93496 A97 1.88582 0.00012 -0.00011 0.00071 0.00060 1.88642 A98 1.88080 0.00013 0.00003 -0.00012 -0.00009 1.88071 A99 1.88468 0.00002 0.00031 0.00074 0.00105 1.88573 A100 1.95049 -0.00013 0.00006 -0.00118 -0.00112 1.94937 A101 1.93010 -0.00023 0.00054 -0.00089 -0.00035 1.92975 A102 1.93653 0.00023 -0.00032 0.00239 0.00206 1.93859 A103 1.87491 0.00008 -0.00004 0.00021 0.00018 1.87508 A104 1.89351 0.00001 0.00008 -0.00056 -0.00048 1.89304 A105 1.87554 0.00004 -0.00034 0.00001 -0.00033 1.87521 A106 1.84719 -0.00494 0.00147 0.00403 0.00557 1.85276 A107 1.82152 -0.00097 0.00068 0.00007 0.00063 1.82216 A108 1.95221 0.00167 -0.00001 -0.00131 -0.00132 1.95089 A109 2.00526 0.00830 0.00006 0.00109 0.00121 2.00647 A110 1.91821 -0.00235 -0.00105 -0.00252 -0.00359 1.91462 A111 1.91719 -0.00163 -0.00096 -0.00109 -0.00207 1.91512 A112 1.90474 -0.00171 0.00205 0.00246 0.00466 1.90939 A113 1.85792 0.00091 0.00052 0.00130 0.00146 1.85939 A114 1.90575 -0.00169 -0.00043 -0.00019 -0.00053 1.90522 A115 1.97322 0.00084 -0.00017 -0.00272 -0.00273 1.97048 A116 1.90835 0.00064 -0.00036 -0.00092 -0.00137 1.90698 A117 1.91247 0.00089 -0.00159 0.00020 -0.00134 1.91112 A118 2.03130 -0.00047 -0.00046 0.00075 0.00037 2.03167 A119 1.96805 0.00104 -0.00147 -0.00127 -0.00263 1.96542 A120 1.96506 0.00005 0.00115 0.00273 0.00384 1.96890 A121 1.75968 -0.00015 -0.00077 -0.00268 -0.00368 1.75600 A122 1.85694 0.00031 0.00046 -0.00034 0.00014 1.85709 A123 1.86464 -0.00087 0.00109 0.00028 0.00139 1.86604 A124 1.92702 0.00057 -0.00207 -0.00145 -0.00341 1.92361 A125 1.90842 0.00158 -0.00012 -0.00158 -0.00158 1.90684 A126 1.91070 -0.00027 0.00106 0.00098 0.00194 1.91265 A127 1.80773 -0.00205 -0.00047 -0.00231 -0.00323 1.80450 A128 1.96990 0.00034 -0.00003 0.00112 0.00123 1.97113 A129 1.93757 -0.00016 0.00153 0.00300 0.00467 1.94224 A130 2.13131 0.00039 -0.00048 -0.00119 -0.00168 2.12963 A131 2.11046 0.00019 0.00256 0.00268 0.00523 2.11569 A132 2.04135 -0.00058 -0.00207 -0.00140 -0.00348 2.03786 A133 2.13702 0.00002 -0.00013 0.00050 0.00036 2.13738 A134 2.13037 -0.00115 0.00008 -0.00013 -0.00006 2.13031 A135 2.01575 0.00113 0.00002 -0.00040 -0.00039 2.01536 A136 2.08831 0.00145 -0.00022 -0.00229 -0.00252 2.08580 A137 2.12736 -0.00079 0.00086 0.00332 0.00417 2.13153 A138 2.06736 -0.00065 -0.00065 -0.00095 -0.00159 2.06577 A139 2.25213 0.00154 -0.00058 -0.00093 -0.00152 2.25062 A140 1.83279 -0.00098 0.00099 0.00170 0.00266 1.83545 A141 2.19819 -0.00055 -0.00039 -0.00069 -0.00108 2.19711 A142 2.30964 -0.00208 0.00059 0.00112 0.00170 2.31134 A143 1.93669 0.00089 -0.00112 -0.00137 -0.00251 1.93417 A144 2.03685 0.00118 0.00051 0.00022 0.00074 2.03759 A145 1.97849 0.00085 -0.00078 -0.00091 -0.00170 1.97679 A146 2.11767 -0.00038 -0.00014 0.00043 0.00029 2.11796 A147 2.18694 -0.00046 0.00096 0.00051 0.00147 2.18841 A148 2.24721 0.00033 -0.00008 -0.00031 -0.00038 2.24683 A149 2.01697 -0.00011 0.00001 0.00029 0.00032 2.01729 A150 2.01899 -0.00022 -0.00001 0.00002 0.00003 2.01902 D1 3.01833 -0.00006 -0.00017 0.00085 0.00068 3.01901 D2 0.93610 -0.00000 -0.00037 0.00082 0.00045 0.93655 D3 -1.16087 0.00002 -0.00040 0.00071 0.00030 -1.16056 D4 2.97095 -0.01090 0.01498 -0.01422 0.00076 2.97171 D5 1.06630 -0.00437 0.01555 -0.01307 0.00247 1.06877 D6 -1.15525 -0.00456 0.01660 -0.01473 0.00188 -1.15337 D7 -0.82126 0.00041 0.01261 0.00713 0.01974 -0.80152 D8 1.04603 -0.00134 0.01358 0.01005 0.02362 1.06965 D9 -2.93739 -0.00229 0.01281 0.01143 0.02423 -2.91315 D10 -0.92579 -0.00094 -0.01716 0.01680 -0.00036 -0.92615 D11 -2.80886 0.00190 -0.01904 0.02070 0.00166 -2.80720 D12 1.21220 -0.00041 -0.01911 0.01747 -0.00163 1.21056 D13 -2.76541 0.00081 -0.01333 -0.00901 -0.02233 -2.78775 D14 1.65325 -0.00148 -0.01330 -0.00834 -0.02163 1.63162 D15 -0.56253 -0.00464 -0.01298 -0.00963 -0.02261 -0.58515 D16 2.52372 -0.01540 -0.02053 -0.00607 -0.02659 2.49713 D17 -1.84895 -0.00835 -0.02185 -0.00808 -0.02993 -1.87888 D18 0.38211 -0.00564 -0.02121 -0.00476 -0.02597 0.35614 D19 -1.39626 0.00036 0.00746 0.01099 0.01846 -1.37780 D20 3.03141 0.00259 0.00574 0.01169 0.01744 3.04884 D21 0.78173 0.00023 0.00617 0.01004 0.01621 0.79794 D22 3.07881 -0.00028 0.00302 -0.02235 -0.01933 3.05948 D23 -1.35349 -0.00025 0.00280 -0.02167 -0.01888 -1.37236 D24 0.85478 0.00018 0.00353 -0.02024 -0.01671 0.83807 D25 -1.61628 0.00028 0.00555 -0.01262 -0.00707 -1.62335 D26 2.82820 -0.00032 0.00489 -0.01373 -0.00884 2.81935 D27 0.60060 -0.00043 0.00452 -0.01467 -0.01015 0.59045 D28 2.76000 0.00015 0.00083 0.00393 0.00477 2.76476 D29 -1.68432 0.00009 0.00061 0.00407 0.00468 -1.67964 D30 0.55097 0.00009 0.00080 0.00374 0.00454 0.55552 D31 -2.04100 0.00376 0.01663 -0.04170 -0.02508 -2.06608 D32 2.14552 0.00153 0.01661 -0.04334 -0.02674 2.11878 D33 0.12608 0.00001 0.01868 -0.04757 -0.02888 0.09721 D34 -2.70216 -0.00036 0.00027 0.00597 0.00622 -2.69594 D35 -0.58917 -0.00350 0.00189 0.00860 0.01051 -0.57866 D36 1.50875 -0.00122 0.00101 0.00699 0.00800 1.51675 D37 -1.58659 0.00019 -0.00500 0.01586 0.01068 -1.57591 D38 2.71857 0.00146 -0.00324 0.02030 0.01724 2.73581 D39 0.59238 0.00082 -0.00572 0.01697 0.01125 0.60362 D40 -1.63464 0.00217 0.03246 0.08487 0.11729 -1.51735 D41 0.56916 0.00000 0.03470 0.08402 0.11876 0.68792 D42 2.61205 0.00066 0.03349 0.08422 0.11771 2.72976 D43 1.15068 0.00021 -0.00429 0.00072 -0.00349 1.14720 D44 -3.11119 0.00047 -0.00674 -0.00324 -0.01005 -3.12124 D45 -0.99967 0.00013 -0.00554 -0.00178 -0.00733 -1.00700 D46 -2.76255 -0.00634 0.00442 0.01822 0.02266 -2.73989 D47 -0.63986 0.00032 0.00553 0.02142 0.02703 -0.61283 D48 1.43194 -0.00135 0.00479 0.01948 0.02427 1.45621 D49 2.44613 -0.00021 -0.00809 -0.04031 -0.04840 2.39773 D50 0.31120 -0.00079 -0.00937 -0.03921 -0.04865 0.26254 D51 -1.75195 -0.00146 -0.00756 -0.04007 -0.04760 -1.79956 D52 -1.33990 -0.00046 -0.00384 -0.02436 -0.02820 -1.36811 D53 2.82377 -0.00052 -0.00385 -0.02535 -0.02920 2.79457 D54 0.78144 -0.00024 -0.00377 -0.02503 -0.02882 0.75262 D55 1.70466 0.00010 -0.00533 0.01592 0.01059 1.71526 D56 -0.41485 0.00005 -0.00534 0.01493 0.00959 -0.40525 D57 -2.45718 0.00033 -0.00527 0.01524 0.00998 -2.44721 D58 -0.05376 0.00010 -0.00038 0.01895 0.01854 -0.03522 D59 3.10001 0.00024 -0.00206 0.00983 0.00777 3.10778 D60 -3.09822 -0.00048 0.00109 -0.02145 -0.02037 -3.11859 D61 0.05555 -0.00035 -0.00060 -0.03056 -0.03114 0.02441 D62 1.38616 0.00004 -0.00355 -0.00058 -0.00413 1.38203 D63 -2.76763 0.00018 -0.00380 -0.00028 -0.00408 -2.77171 D64 -0.72715 0.00012 -0.00400 -0.00036 -0.00435 -0.73151 D65 -1.64267 0.00002 -0.00085 -0.00248 -0.00333 -1.64599 D66 0.48673 0.00016 -0.00109 -0.00218 -0.00327 0.48346 D67 2.52721 0.00010 -0.00129 -0.00226 -0.00355 2.52366 D68 0.03698 0.00005 0.00251 0.00673 0.00924 0.04622 D69 -3.11464 0.00023 -0.00078 0.00286 0.00208 -3.11257 D70 3.06540 0.00009 -0.00019 0.00869 0.00850 3.07390 D71 -0.08622 0.00027 -0.00349 0.00482 0.00134 -0.08488 D72 0.09116 -0.00035 -0.00165 -0.00196 -0.00362 0.08754 D73 -3.06931 0.00008 -0.00192 0.00288 0.00096 -3.06836 D74 3.11607 -0.00053 0.00681 0.00351 0.01033 3.12640 D75 -0.04440 -0.00010 0.00655 0.00836 0.01491 -0.02949 D76 2.66228 0.00066 0.00881 0.00079 0.00957 2.67185 D77 0.66252 0.00065 0.00699 -0.00245 0.00456 0.66708 D78 -1.51002 -0.00155 0.00908 0.00023 0.00932 -1.50071 D79 -0.50310 0.00019 0.01352 -0.00731 0.00618 -0.49691 D80 -2.50286 0.00019 0.01170 -0.01055 0.00118 -2.50168 D81 1.60778 -0.00201 0.01380 -0.00787 0.00593 1.61371 D82 -0.01680 -0.00048 0.00151 -0.00785 -0.00635 -0.02315 D83 3.13748 -0.00098 -0.00040 -0.01451 -0.01493 3.12255 D84 -3.13792 -0.00001 -0.00259 -0.00094 -0.00354 -3.14146 D85 0.01635 -0.00051 -0.00450 -0.00760 -0.01212 0.00423 D86 -3.13787 0.00067 0.00058 0.01008 0.01064 -3.12722 D87 0.01702 0.00017 -0.00186 0.00699 0.00512 0.02214 D88 -0.01536 0.00040 0.00432 0.00354 0.00785 -0.00751 D89 3.13952 -0.00010 0.00188 0.00045 0.00233 -3.14134 D90 -3.13138 -0.00023 0.00116 -0.00079 0.00037 -3.13101 D91 0.00400 -0.00021 -0.00101 -0.00733 -0.00832 -0.00433 D92 0.00708 -0.00012 -0.00206 0.00227 0.00021 0.00729 D93 3.13477 0.00040 0.00048 0.00550 0.00598 3.14075 D94 3.10496 0.00058 -0.00187 0.00459 0.00271 3.10767 D95 -0.01840 0.00017 -0.00164 -0.00013 -0.00176 -0.02016 D96 0.00128 0.00007 -0.00029 -0.00160 -0.00188 -0.00061 D97 -3.13431 -0.00025 0.00159 0.00054 0.00214 -3.13217 D98 -3.13600 -0.00035 -0.00390 -0.00712 -0.01102 3.13617 D99 -0.00953 0.00024 -0.00161 0.00084 -0.00078 -0.01031 D100 0.01259 -0.00027 0.00187 0.00125 0.00313 0.01572 D101 -3.13501 0.00005 -0.00001 -0.00089 -0.00090 -3.13591 D102 -0.71616 0.00018 0.00581 0.01242 0.01822 -0.69795 D103 -2.87525 0.00090 0.00087 0.00652 0.00739 -2.86786 D104 1.31695 0.00085 0.00419 0.00921 0.01339 1.33034 D105 1.36777 -0.00092 0.00549 0.01231 0.01780 1.38557 D106 -0.79132 -0.00019 0.00055 0.00640 0.00697 -0.78435 D107 -2.88230 -0.00024 0.00387 0.00909 0.01297 -2.86933 D108 -2.77409 -0.00027 0.00539 0.01215 0.01754 -2.75656 D109 1.35001 0.00046 0.00045 0.00625 0.00671 1.35672 D110 -0.74098 0.00041 0.00377 0.00894 0.01271 -0.72827 D111 -2.86957 -0.00311 0.00974 -0.00245 0.00728 -2.86228 D112 -0.82971 -0.00153 0.00900 -0.00241 0.00658 -0.82313 D113 1.26102 -0.00034 0.00796 0.00400 0.01195 1.27297 D114 1.32447 -0.00191 0.00908 -0.00745 0.00164 1.32611 D115 -2.91885 -0.00033 0.00834 -0.00741 0.00093 -2.91792 D116 -0.82813 0.00086 0.00730 -0.00100 0.00630 -0.82182 D117 -0.80863 -0.00199 0.00874 -0.00296 0.00578 -0.80285 D118 1.23124 -0.00041 0.00800 -0.00292 0.00507 1.23631 D119 -2.96122 0.00078 0.00695 0.00349 0.01044 -2.95077 D120 -0.89793 -0.00051 -0.00157 -0.00947 -0.01103 -0.90897 D121 -2.99574 -0.00043 -0.00153 -0.00966 -0.01118 -3.00692 D122 1.19516 -0.00047 -0.00184 -0.00929 -0.01113 1.18403 D123 1.10866 0.00086 -0.00217 -0.00241 -0.00459 1.10408 D124 -0.98914 0.00094 -0.00213 -0.00259 -0.00473 -0.99388 D125 -3.08143 0.00089 -0.00244 -0.00223 -0.00468 -3.08611 D126 -3.04159 -0.00041 -0.00105 -0.00780 -0.00885 -3.05044 D127 1.14379 -0.00033 -0.00101 -0.00798 -0.00899 1.13479 D128 -0.94850 -0.00037 -0.00132 -0.00762 -0.00894 -0.95744 D129 0.95336 0.00139 0.00373 0.00993 0.01366 0.96702 D130 3.04117 0.00126 0.00409 0.00883 0.01291 3.05408 D131 -1.16250 0.00131 0.00380 0.00980 0.01360 -1.14890 D132 -1.03407 -0.00139 0.00467 0.00458 0.00924 -1.02482 D133 1.05374 -0.00152 0.00503 0.00347 0.00850 1.06224 D134 3.13326 -0.00147 0.00475 0.00444 0.00919 -3.14074 D135 3.10753 0.00025 0.00440 0.01163 0.01604 3.12357 D136 -1.08784 0.00012 0.00476 0.01052 0.01529 -1.07255 D137 0.99167 0.00017 0.00448 0.01150 0.01598 1.00766 D138 -0.51173 0.00018 -0.01519 -0.03441 -0.04960 -0.56133 D139 2.61783 0.00005 -0.01355 -0.02544 -0.03897 2.57886 D140 1.67946 -0.00062 -0.01204 -0.02645 -0.03852 1.64094 D141 -1.47416 -0.00075 -0.01041 -0.01748 -0.02789 -1.50205 D142 -2.53079 -0.00014 -0.01448 -0.02989 -0.04437 -2.57516 D143 0.59878 -0.00027 -0.01285 -0.02092 -0.03375 0.56503 D144 3.07835 0.00010 -0.00188 -0.00199 -0.00387 3.07448 D145 0.97448 0.00002 -0.00136 -0.00171 -0.00307 0.97140 D146 -1.10730 0.00000 -0.00116 -0.00156 -0.00272 -1.11002 D147 -1.11463 0.00004 -0.00204 -0.00233 -0.00436 -1.11899 D148 3.06468 -0.00004 -0.00152 -0.00205 -0.00357 3.06112 D149 0.98291 -0.00006 -0.00132 -0.00190 -0.00322 0.97969 D150 0.98136 0.00004 -0.00184 -0.00232 -0.00416 0.97721 D151 -1.12251 -0.00004 -0.00132 -0.00204 -0.00336 -1.12587 D152 3.07890 -0.00007 -0.00112 -0.00189 -0.00301 3.07589 D153 -3.01126 0.00016 -0.00490 -0.00960 -0.01450 -3.02576 D154 -0.94703 -0.00006 -0.00457 -0.00866 -0.01323 -0.96025 D155 1.11109 -0.00008 -0.00441 -0.00954 -0.01394 1.09715 D156 -0.89658 0.00015 -0.00501 -0.00915 -0.01416 -0.91074 D157 1.16765 -0.00007 -0.00468 -0.00821 -0.01289 1.15476 D158 -3.05742 -0.00010 -0.00452 -0.00909 -0.01361 -3.07102 D159 1.16828 0.00005 -0.00477 -0.00929 -0.01406 1.15422 D160 -3.05067 -0.00017 -0.00444 -0.00835 -0.01279 -3.06346 D161 -0.99256 -0.00020 -0.00428 -0.00922 -0.01350 -1.00606 D162 0.88501 -0.00738 -0.00654 0.00304 -0.00336 0.88165 D163 2.94902 -0.00687 -0.00462 0.00462 -0.00012 2.94890 D164 -1.19848 -0.00468 -0.00704 0.00235 -0.00469 -1.20317 D165 -1.19910 -0.00197 -0.00868 -0.00132 -0.00987 -1.20897 D166 0.86491 -0.00145 -0.00675 0.00026 -0.00662 0.85828 D167 3.00059 0.00073 -0.00917 -0.00202 -0.01120 2.98940 D168 2.95663 -0.00317 -0.00700 0.00187 -0.00500 2.95163 D169 -1.26255 -0.00265 -0.00508 0.00345 -0.00175 -1.26430 D170 0.87314 -0.00047 -0.00749 0.00118 -0.00632 0.86682 D171 0.77703 -0.00018 0.00308 -0.02505 -0.02197 0.75506 D172 -2.35458 -0.00037 0.00636 -0.02120 -0.01485 -2.36942 D173 -1.30042 -0.00015 0.00248 -0.02699 -0.02451 -1.32493 D174 1.85116 -0.00033 0.00576 -0.02314 -0.01738 1.83378 D175 2.91043 0.00017 0.00280 -0.02472 -0.02192 2.88851 D176 -0.22118 -0.00002 0.00609 -0.02087 -0.01479 -0.23597 D177 2.82630 0.00096 -0.00184 0.00325 0.00136 2.82765 D178 0.69155 0.00002 0.00077 0.00632 0.00701 0.69856 D179 -1.25140 0.00093 -0.00026 0.00717 0.00688 -1.24452 D180 -1.44227 -0.00146 0.00041 0.00874 0.00914 -1.43314 D181 2.70617 -0.00240 0.00303 0.01180 0.01479 2.72096 D182 0.76321 -0.00149 0.00199 0.01265 0.01466 0.77787 D183 0.73081 0.00036 -0.00173 0.00531 0.00359 0.73439 D184 -1.40394 -0.00058 0.00089 0.00837 0.00924 -1.39470 D185 2.93629 0.00034 -0.00015 0.00922 0.00911 2.94540 D186 -1.90113 0.00046 0.01074 0.04535 0.05615 -1.84499 D187 0.14029 0.00145 0.00939 0.04160 0.05103 0.19132 D188 2.23725 0.00014 0.01092 0.04435 0.05527 2.29252 D189 2.29098 0.00148 0.00797 0.04304 0.05103 2.34201 D190 -1.95078 0.00247 0.00662 0.03929 0.04592 -1.90486 D191 0.14618 0.00117 0.00815 0.04205 0.05016 0.19634 D192 0.15759 -0.00057 0.00970 0.04596 0.05564 0.21323 D193 2.19902 0.00041 0.00835 0.04221 0.05052 2.24954 D194 -1.98721 -0.00089 0.00988 0.04496 0.05476 -1.93245 D195 -0.61157 -0.00026 -0.00678 -0.03083 -0.03763 -0.64920 D196 -2.66600 -0.00056 -0.00409 -0.02723 -0.03130 -2.69731 D197 1.49836 0.00034 -0.00456 -0.02873 -0.03325 1.46511 D198 1.56678 -0.00037 -0.00860 -0.03232 -0.04090 1.52588 D199 -0.48765 -0.00067 -0.00591 -0.02871 -0.03458 -0.52223 D200 -2.60647 0.00023 -0.00638 -0.03022 -0.03653 -2.64300 D201 -2.77939 -0.00037 -0.00805 -0.03367 -0.04177 -2.82115 D202 1.44936 -0.00068 -0.00536 -0.03006 -0.03544 1.41392 D203 -0.66946 0.00023 -0.00584 -0.03157 -0.03739 -0.70685 D204 0.03248 -0.00060 -0.00023 -0.00975 -0.00999 0.02249 D205 -3.10261 -0.00062 0.00203 -0.00292 -0.00089 -3.10350 D206 -3.12777 -0.00015 -0.00049 -0.00498 -0.00548 -3.13325 D207 0.02032 -0.00017 0.00177 0.00185 0.00363 0.02395 D208 -0.01305 0.00045 0.00354 0.00945 0.01299 -0.00006 D209 3.12340 0.00045 0.00175 0.00405 0.00581 3.12921 D210 3.14071 -0.00005 0.00171 0.00307 0.00476 -3.13771 D211 -0.00603 -0.00005 -0.00008 -0.00234 -0.00242 -0.00844 Item Value Threshold Converged? Maximum Force 0.015405 0.002500 NO RMS Force 0.001974 0.001667 NO Maximum Displacement 0.332448 0.010000 NO RMS Displacement 0.060864 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H36N7O16P3S)] Deg. of freedom 246 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -11.875168 -1.801615 -2.082029 2 15 0 0.812557 4.224094 -0.676281 3 15 0 3.442763 3.230392 -0.875796 4 15 0 7.965335 -1.745866 0.032656 5 8 0 2.137957 3.494535 0.051321 6 8 0 -0.323085 4.087343 0.412642 7 8 0 4.203765 2.102185 -0.056961 8 8 0 6.425398 -2.129032 0.276071 9 8 0 0.420479 3.175745 -1.817686 10 8 0 4.388981 4.507777 -0.667490 11 8 0 8.703089 -2.594495 1.179389 12 8 0 8.309827 -2.574048 -1.301768 13 8 0 -1.277217 0.609108 2.432973 14 8 0 4.438454 -3.680040 -0.651882 15 8 0 3.647906 -0.437015 0.696792 16 8 0 1.126830 5.608569 -1.075148 17 8 0 3.072443 2.919173 -2.286083 18 8 0 8.267955 -0.295724 -0.011446 19 8 0 -3.483449 -0.617743 1.381276 20 8 0 -8.825520 -0.077854 1.195559 21 7 0 -4.823636 1.015057 2.205591 22 7 0 -8.086702 -1.127400 -0.681315 23 7 0 -2.394049 -3.414854 0.150641 24 7 0 1.979298 -2.013488 0.658988 25 7 0 -0.174343 -1.517410 1.071266 26 7 0 -0.674142 -4.781058 -0.624954 27 7 0 1.658796 -4.177511 -0.470625 28 6 0 -2.096552 2.401528 0.918757 29 6 0 -2.385554 1.410423 2.115019 30 6 0 -10.352285 -0.844193 -1.661114 31 6 0 -0.655590 2.893271 1.180604 32 6 0 -9.356205 -1.782465 -0.968549 33 6 0 -6.067918 0.286764 1.985670 34 6 0 4.899720 1.036072 -0.748306 35 6 0 -6.546016 0.344014 0.523242 36 6 0 -2.189086 1.690546 -0.441631 37 6 0 -3.076429 3.587618 0.963997 38 6 0 3.426443 -1.832469 0.679006 39 6 0 4.960696 -0.163540 0.185847 40 6 0 4.160838 -2.321194 -0.585402 41 6 0 5.436550 -1.457954 -0.524237 42 6 0 -3.608822 0.507909 1.865071 43 6 0 -7.927530 -0.291627 0.386949 44 6 0 -1.078324 -3.647254 -0.012725 45 6 0 1.234889 -3.063856 0.153873 46 6 0 -0.093935 -2.731718 0.422008 47 6 0 1.070996 -1.125883 1.198745 48 6 0 0.635735 -4.974240 -0.812481 49 1 0 -12.604678 -0.747083 -2.502563 50 1 0 1.221362 2.982998 -2.365322 51 1 0 4.073119 5.262626 -1.196781 52 1 0 8.822106 -2.064134 1.984625 53 1 0 9.079217 -2.192035 -1.756130 54 1 0 -1.284770 -0.197680 1.868313 55 1 0 3.562616 -4.130000 -0.705855 56 1 0 -4.870000 1.952390 2.580101 57 1 0 -7.332548 -1.219547 -1.346959 58 1 0 -3.046920 -4.133728 -0.121887 59 1 0 -2.723860 -2.577005 0.618961 60 1 0 -2.580318 2.029281 3.002867 61 1 0 -10.605202 -0.026966 -0.982361 62 1 0 -9.912103 -0.433835 -2.574982 63 1 0 -0.535305 3.191056 2.225580 64 1 0 0.069325 2.110285 0.964541 65 1 0 -9.149453 -2.654245 -1.597899 66 1 0 -9.779192 -2.134162 -0.023837 67 1 0 -6.839341 0.706516 2.634128 68 1 0 -5.906546 -0.753470 2.280859 69 1 0 4.364137 0.798928 -1.671941 70 1 0 5.917438 1.363084 -0.982824 71 1 0 -6.627809 1.392730 0.212426 72 1 0 -5.805107 -0.141783 -0.120627 73 1 0 -3.044595 4.103443 1.932408 74 1 0 -1.567687 0.788926 -0.462131 75 1 0 -1.855112 2.351056 -1.245658 76 1 0 -3.220918 1.390205 -0.655636 77 1 0 -2.826670 4.321531 0.193727 78 1 0 -4.104718 3.256350 0.780917 79 1 0 3.849327 -2.324099 1.567350 80 1 0 5.631321 0.062771 1.020922 81 1 0 3.571115 -1.962247 -1.446773 82 1 0 5.838582 -1.272353 -1.524252 83 1 0 1.392775 -0.206769 1.664687 84 1 0 0.906481 -5.898229 -1.317899 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0763536 0.0217230 0.0181690 808 basis functions, 1584 primitive gaussians, 808 cartesian basis functions 200 alpha electrons 200 beta electrons nuclear repulsion energy 7617.7699872878 Hartrees. NAtoms= 84 NActive= 84 NUniq= 84 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) (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) (A) (A) (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= 9.98D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -3831.29489453 A.U. after 12 cycles Convg = 0.8421D-08 -V/T = 2.0071 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.009328302 RMS 0.001617583 Step number 60 out of a maximum of 457 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 7.82D-01 RLast= 3.54D-01 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00085 0.00197 0.00237 0.00254 0.00275 Eigenvalues --- 0.00280 0.00329 0.00347 0.00357 0.00586 Eigenvalues --- 0.00646 0.00819 0.00838 0.00995 0.01119 Eigenvalues --- 0.01540 0.01676 0.01746 0.01870 0.01961 Eigenvalues --- 0.02092 0.02165 0.02204 0.02224 0.02233 Eigenvalues --- 0.02347 0.02405 0.02412 0.02452 0.02599 Eigenvalues --- 0.02663 0.02812 0.02862 0.02910 0.02946 Eigenvalues --- 0.03051 0.03156 0.03322 0.03467 0.03746 Eigenvalues --- 0.03809 0.04186 0.04386 0.04466 0.04485 Eigenvalues --- 0.04511 0.04603 0.04921 0.04957 0.05089 Eigenvalues --- 0.05155 0.05179 0.05264 0.05308 0.05365 Eigenvalues --- 0.05392 0.05411 0.05427 0.05479 0.05486 Eigenvalues --- 0.05524 0.05550 0.05567 0.05580 0.05660 Eigenvalues --- 0.05697 0.05764 0.05772 0.05802 0.05930 Eigenvalues --- 0.06110 0.06386 0.06536 0.06959 0.07094 Eigenvalues --- 0.07549 0.08548 0.08686 0.09259 0.09375 Eigenvalues --- 0.09794 0.09859 0.10429 0.10891 0.11594 Eigenvalues --- 0.11672 0.12277 0.12515 0.12910 0.13001 Eigenvalues --- 0.13233 0.13559 0.13628 0.13794 0.14061 Eigenvalues --- 0.14256 0.14338 0.14503 0.15012 0.15349 Eigenvalues --- 0.15732 0.15803 0.15854 0.15958 0.15963 Eigenvalues --- 0.15993 0.16000 0.16003 0.16020 0.16024 Eigenvalues --- 0.16042 0.16078 0.16083 0.16123 0.16134 Eigenvalues --- 0.16193 0.16282 0.16541 0.16664 0.16698 Eigenvalues --- 0.17258 0.17822 0.17963 0.18212 0.18829 Eigenvalues --- 0.19691 0.19981 0.20634 0.20941 0.21426 Eigenvalues --- 0.21666 0.21758 0.21965 0.22059 0.22073 Eigenvalues --- 0.22137 0.22279 0.22456 0.22667 0.22778 Eigenvalues --- 0.23266 0.23519 0.23733 0.24097 0.24465 Eigenvalues --- 0.24893 0.24939 0.25041 0.25247 0.25348 Eigenvalues --- 0.25713 0.25744 0.25906 0.26020 0.26327 Eigenvalues --- 0.26411 0.26721 0.27009 0.27482 0.27647 Eigenvalues --- 0.27990 0.28068 0.28617 0.29674 0.30324 Eigenvalues --- 0.33861 0.33922 0.34055 0.34078 0.34130 Eigenvalues --- 0.34204 0.34239 0.34269 0.34298 0.34332 Eigenvalues --- 0.34389 0.34436 0.34473 0.34494 0.34520 Eigenvalues --- 0.34562 0.34594 0.34630 0.34676 0.34737 Eigenvalues --- 0.34958 0.35253 0.35550 0.36245 0.36895 Eigenvalues --- 0.37164 0.38813 0.39283 0.39468 0.40168 Eigenvalues --- 0.41287 0.43366 0.43790 0.44330 0.44842 Eigenvalues --- 0.46214 0.46944 0.47883 0.48576 0.49361 Eigenvalues --- 0.50360 0.50836 0.51523 0.51978 0.52122 Eigenvalues --- 0.52723 0.53285 0.53824 0.54888 0.55800 Eigenvalues --- 0.56860 0.59041 0.61045 0.61140 0.61867 Eigenvalues --- 0.63977 0.64764 0.65493 0.66766 0.69392 Eigenvalues --- 0.70670 0.76638 0.77021 0.77182 0.78938 Eigenvalues --- 0.86134 0.89600 0.92989 0.93450 0.94098 Eigenvalues --- 0.95066 0.96725 0.98686 0.99081 0.99580 Eigenvalues --- 1.00578 1.01095 1.01816 1.20787 1.70240 Eigenvalues --- 8.761841000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.556 < 0.840 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.39350 -0.39350 Cosine: 0.995 > 0.970 Length: 1.011 GDIIS step was calculated using 2 of the last 59 vectors. Maximum step size ( 0.500) exceeded in Quadratic search. -- Step size scaled by 0.178 Iteration 1 RMS(Cart)= 0.07760603 RMS(Int)= 0.00151593 Iteration 2 RMS(Cart)= 0.00463659 RMS(Int)= 0.00008390 Iteration 3 RMS(Cart)= 0.00001446 RMS(Int)= 0.00008368 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008368 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.49114 -0.00007 -0.00004 -0.00072 -0.00076 3.49038 R2 2.55013 0.00004 0.00000 0.00009 0.00010 2.55023 R3 3.17246 -0.00088 0.00026 0.00529 0.00555 3.17801 R4 2.98441 -0.00005 -0.00013 -0.00216 -0.00229 2.98212 R5 3.02094 0.00129 -0.00007 -0.00120 -0.00126 3.01968 R6 2.78671 0.00025 0.00004 0.00114 0.00117 2.78788 R7 3.06569 0.00024 0.00003 0.00073 0.00076 3.06645 R8 3.00131 -0.00256 0.00005 -0.00003 0.00002 3.00133 R9 3.02972 -0.00058 0.00002 -0.00030 -0.00028 3.02943 R10 2.81747 -0.00013 0.00001 0.00058 0.00059 2.81806 R11 3.03386 0.00078 -0.00001 0.00094 0.00094 3.03480 R12 3.03503 0.00079 0.00001 0.00055 0.00056 3.03558 R13 3.03844 0.00086 -0.00003 -0.00044 -0.00047 3.03797 R14 2.80064 0.00006 0.00000 -0.00001 -0.00001 2.80063 R15 2.75546 0.00144 0.00006 0.00188 0.00194 2.75740 R16 2.73776 -0.00144 -0.00003 -0.00050 -0.00053 2.73723 R17 2.71796 0.00047 0.00007 0.00122 0.00129 2.71926 R18 1.86927 0.00101 0.00006 0.00215 0.00221 1.87148 R19 1.84160 0.00077 0.00004 0.00114 0.00119 1.84279 R20 1.83591 0.00008 -0.00002 -0.00029 -0.00031 1.83560 R21 1.83638 0.00010 -0.00002 -0.00031 -0.00033 1.83605 R22 2.65344 -0.00010 -0.00006 -0.00095 -0.00101 2.65243 R23 1.86098 0.00159 0.00012 0.00324 0.00336 1.86433 R24 2.62390 -0.00009 -0.00011 -0.00151 -0.00162 2.62228 R25 1.86353 0.00079 0.00010 0.00156 0.00166 1.86519 R26 2.67024 -0.00405 0.00012 0.00102 0.00124 2.67148 R27 2.71179 -0.00274 0.00019 0.00222 0.00230 2.71409 R28 2.32741 0.00262 0.00007 0.00126 0.00133 2.32874 R29 2.31901 -0.00066 -0.00002 -0.00048 -0.00051 2.31850 R30 2.75603 -0.00002 0.00000 -0.00010 -0.00010 2.75593 R31 2.56956 -0.00152 -0.00009 -0.00175 -0.00184 2.56772 R32 1.90947 -0.00036 -0.00002 -0.00033 -0.00035 1.90911 R33 2.75359 -0.00002 -0.00001 -0.00017 -0.00018 2.75341 R34 2.58073 0.00052 0.00002 0.00026 0.00028 2.58101 R35 1.90883 -0.00024 -0.00002 -0.00051 -0.00053 1.90830 R36 2.54365 0.00052 -0.00021 -0.00464 -0.00485 2.53880 R37 1.90599 0.00020 -0.00001 -0.00013 -0.00014 1.90586 R38 1.91795 0.00073 0.00022 0.00439 0.00461 1.92255 R39 2.75628 -0.00087 0.00024 0.00298 0.00322 2.75950 R40 2.61340 0.00078 0.00005 0.00046 0.00051 2.61391 R41 2.60768 -0.00022 0.00010 0.00070 0.00080 2.60848 R42 2.60655 -0.00115 -0.00002 -0.00016 -0.00018 2.60637 R43 2.47865 -0.00253 0.00007 0.00101 0.00108 2.47973 R44 2.55197 0.00026 0.00008 0.00196 0.00204 2.55401 R45 2.52705 0.00084 -0.00010 -0.00166 -0.00176 2.52529 R46 2.54231 -0.00028 0.00001 -0.00004 -0.00003 2.54228 R47 2.53413 0.00073 -0.00000 -0.00006 -0.00006 2.53407 R48 2.98604 0.00069 0.00027 0.00596 0.00623 2.99227 R49 2.91946 0.00045 -0.00005 -0.00057 -0.00063 2.91883 R50 2.90595 0.00053 -0.00000 0.00031 0.00031 2.90626 R51 2.90859 -0.00013 0.00003 0.00036 0.00039 2.90899 R52 2.91128 0.00097 -0.00010 -0.00183 -0.00193 2.90935 R53 2.07801 0.00006 -0.00011 -0.00167 -0.00178 2.07623 R54 2.89824 0.00011 0.00005 0.00091 0.00096 2.89920 R55 2.06364 0.00000 0.00001 0.00011 0.00012 2.06376 R56 2.06777 0.00003 -0.00002 -0.00021 -0.00023 2.06754 R57 2.06588 -0.00009 -0.00010 -0.00207 -0.00217 2.06371 R58 2.05733 0.00011 0.00013 0.00170 0.00183 2.05916 R59 2.06908 -0.00002 -0.00001 -0.00010 -0.00011 2.06897 R60 2.06585 0.00003 -0.00002 -0.00032 -0.00034 2.06552 R61 2.90953 -0.00096 0.00003 -0.00026 -0.00024 2.90930 R62 2.06299 -0.00005 -0.00001 -0.00020 -0.00021 2.06278 R63 2.06600 0.00020 0.00000 0.00010 0.00010 2.06611 R64 2.87551 -0.00192 0.00010 0.00207 0.00218 2.87768 R65 2.06680 0.00021 -0.00001 -0.00019 -0.00020 2.06660 R66 2.06809 -0.00008 -0.00001 -0.00049 -0.00050 2.06759 R67 2.88528 0.00014 -0.00004 -0.00064 -0.00068 2.88460 R68 2.07277 0.00058 0.00004 0.00095 0.00098 2.07375 R69 2.06967 -0.00024 0.00002 0.00041 0.00043 2.07010 R70 2.06964 -0.00008 0.00001 0.00005 0.00006 2.06970 R71 2.06515 0.00014 0.00008 0.00131 0.00139 2.06653 R72 2.07068 -0.00029 0.00000 0.00021 0.00022 2.07090 R73 2.07432 0.00015 -0.00000 -0.00007 -0.00007 2.07425 R74 2.06519 0.00029 -0.00005 -0.00099 -0.00104 2.06414 R75 2.07064 -0.00015 -0.00002 -0.00039 -0.00042 2.07022 R76 2.91344 0.00123 0.00015 0.00338 0.00370 2.91714 R77 2.07843 -0.00014 -0.00003 -0.00056 -0.00058 2.07785 R78 2.93131 0.00081 -0.00032 -0.00539 -0.00588 2.92543 R79 2.06863 0.00001 0.00001 0.00004 0.00005 2.06868 R80 2.91310 0.00339 -0.00023 -0.00284 -0.00307 2.91004 R81 2.08605 0.00011 0.00004 0.00056 0.00060 2.08665 R82 2.06673 0.00011 0.00001 0.00020 0.00021 2.06694 R83 2.66995 -0.00206 0.00023 0.00428 0.00450 2.67446 R84 2.63750 0.00115 -0.00006 -0.00142 -0.00149 2.63601 R85 2.04004 -0.00008 0.00006 0.00118 0.00124 2.04128 R86 2.05495 0.00008 -0.00002 -0.00025 -0.00027 2.05468 A1 1.68267 0.00016 -0.00003 0.00002 -0.00001 1.68266 A2 1.80416 -0.00045 -0.00020 0.00221 0.00201 1.80616 A3 1.79066 -0.00171 0.00037 0.00597 0.00634 1.79700 A4 1.93582 0.00184 -0.00028 -0.00726 -0.00753 1.92829 A5 1.83294 -0.00307 -0.00016 -0.00179 -0.00196 1.83098 A6 2.00539 0.00285 0.00030 0.00391 0.00421 2.00960 A7 2.06556 -0.00004 -0.00003 -0.00214 -0.00217 2.06339 A8 1.77869 -0.00559 0.00015 0.00191 0.00205 1.78075 A9 1.84492 0.00479 -0.00026 -0.00505 -0.00531 1.83961 A10 1.95496 -0.00165 -0.00010 -0.00030 -0.00040 1.95456 A11 1.78872 0.00426 -0.00002 -0.00195 -0.00197 1.78675 A12 2.04700 -0.00165 -0.00005 0.00040 0.00035 2.04734 A13 2.02172 0.00012 0.00025 0.00414 0.00439 2.02612 A14 1.77853 -0.00000 -0.00004 -0.00066 -0.00071 1.77782 A15 1.78075 0.00015 0.00013 0.00295 0.00308 1.78382 A16 2.01961 -0.00018 -0.00011 -0.00301 -0.00313 2.01649 A17 1.79465 -0.00006 0.00001 -0.00073 -0.00072 1.79393 A18 2.03138 0.00002 -0.00006 -0.00005 -0.00011 2.03127 A19 2.02144 0.00009 0.00010 0.00177 0.00186 2.02331 A20 2.04661 0.00265 -0.00094 -0.02538 -0.02632 2.02029 A21 2.21184 -0.00513 0.00010 0.00797 0.00807 2.21991 A22 2.10236 -0.00321 0.00003 0.00615 0.00618 2.10854 A23 2.05301 -0.00070 -0.00017 -0.00464 -0.00481 2.04820 A24 1.90128 -0.00011 0.00030 0.00376 0.00406 1.90534 A25 1.93401 -0.00007 -0.00022 -0.00412 -0.00434 1.92967 A26 1.93865 -0.00032 -0.00006 -0.00118 -0.00124 1.93741 A27 1.93392 -0.00018 0.00003 -0.00001 0.00002 1.93394 A28 1.90884 0.00318 -0.00027 0.00368 0.00341 1.91224 A29 1.84583 0.00022 -0.00012 0.00103 0.00091 1.84675 A30 1.90403 0.00181 0.00024 0.00648 0.00584 1.90987 A31 2.13911 -0.00015 0.00009 0.00115 0.00089 2.14001 A32 2.07143 0.00011 0.00012 0.00208 0.00186 2.07328 A33 2.07122 0.00006 -0.00003 -0.00099 -0.00136 2.06985 A34 2.13041 -0.00046 -0.00001 -0.00093 -0.00094 2.12947 A35 2.07094 0.00033 0.00004 0.00109 0.00112 2.07207 A36 2.07634 0.00013 -0.00004 -0.00054 -0.00058 2.07576 A37 2.06788 0.00008 -0.00035 -0.00675 -0.00733 2.06056 A38 2.11317 0.00011 0.00046 0.01023 0.01047 2.12364 A39 2.09753 -0.00013 -0.00002 -0.00009 -0.00033 2.09720 A40 2.25665 0.00749 -0.00033 -0.00727 -0.00761 2.24904 A41 2.17472 -0.00734 0.00040 0.00780 0.00820 2.18292 A42 1.85157 -0.00014 -0.00008 -0.00036 -0.00045 1.85112 A43 1.82677 -0.00038 0.00019 0.00440 0.00459 1.83136 A44 2.06921 -0.00005 0.00006 0.00181 0.00187 2.07107 A45 1.94955 -0.00059 0.00010 0.00075 0.00085 1.95040 A46 1.81514 0.00149 0.00040 0.00243 0.00283 1.81797 A47 1.94844 -0.00004 0.00029 0.00665 0.00695 1.95539 A48 1.92267 -0.00071 -0.00026 -0.00575 -0.00601 1.91665 A49 1.93182 -0.00159 -0.00034 -0.00405 -0.00441 1.92741 A50 1.92147 0.00005 -0.00004 0.00117 0.00113 1.92260 A51 1.92195 0.00080 -0.00003 -0.00038 -0.00040 1.92155 A52 1.96601 0.00175 0.00058 0.01204 0.01263 1.97864 A53 1.90623 -0.00167 0.00056 0.01275 0.01331 1.91954 A54 1.85266 -0.00036 -0.00053 -0.01038 -0.01087 1.84179 A55 1.97126 0.00008 -0.00057 -0.00905 -0.00973 1.96153 A56 1.86571 -0.00063 -0.00001 -0.00328 -0.00332 1.86239 A57 1.89658 0.00083 -0.00006 -0.00327 -0.00336 1.89323 A58 1.89780 0.00004 0.00002 0.00023 0.00025 1.89805 A59 1.91615 0.00005 -0.00005 -0.00110 -0.00116 1.91499 A60 1.91312 -0.00002 0.00003 0.00066 0.00069 1.91381 A61 1.90453 -0.00017 0.00003 0.00008 0.00010 1.90463 A62 1.92336 0.00011 -0.00005 -0.00022 -0.00026 1.92310 A63 1.90882 -0.00000 0.00002 0.00034 0.00036 1.90918 A64 1.96501 -0.00142 -0.00072 -0.00188 -0.00260 1.96241 A65 1.82894 -0.00002 0.00014 -0.00372 -0.00357 1.82536 A66 1.90985 0.00115 0.00007 0.00161 0.00168 1.91153 A67 1.92980 0.00210 0.00035 0.00350 0.00384 1.93364 A68 1.93746 -0.00157 0.00015 0.00205 0.00220 1.93966 A69 1.88846 -0.00009 0.00004 -0.00190 -0.00186 1.88659 A70 1.96040 -0.00001 -0.00002 0.00015 0.00013 1.96054 A71 1.88255 0.00016 -0.00006 -0.00079 -0.00085 1.88171 A72 1.88744 -0.00020 0.00009 0.00078 0.00086 1.88831 A73 1.92856 -0.00002 0.00004 0.00109 0.00114 1.92970 A74 1.91320 0.00008 -0.00003 -0.00078 -0.00080 1.91240 A75 1.88981 -0.00001 -0.00003 -0.00048 -0.00051 1.88931 A76 1.97098 0.00062 -0.00002 0.00038 0.00036 1.97134 A77 1.89790 -0.00020 -0.00001 -0.00018 -0.00019 1.89770 A78 1.88440 -0.00021 0.00000 -0.00112 -0.00112 1.88328 A79 1.90761 -0.00018 0.00007 0.00079 0.00086 1.90847 A80 1.91524 -0.00009 -0.00002 0.00023 0.00020 1.91544 A81 1.88574 0.00004 -0.00002 -0.00014 -0.00016 1.88559 A82 1.88224 -0.00796 0.00032 0.00283 0.00314 1.88539 A83 1.90425 0.00015 0.00021 0.00425 0.00445 1.90871 A84 1.90614 0.00506 -0.00017 -0.00362 -0.00378 1.90237 A85 1.94672 -0.00092 -0.00001 -0.00038 -0.00040 1.94632 A86 1.90695 0.00442 -0.00018 -0.00078 -0.00096 1.90599 A87 1.91687 -0.00072 -0.00017 -0.00230 -0.00246 1.91441 A88 1.92866 -0.00080 -0.00001 0.00041 0.00040 1.92906 A89 1.90484 0.00017 0.00015 0.00215 0.00230 1.90713 A90 1.90905 0.00048 0.00003 0.00174 0.00177 1.91082 A91 1.88102 0.00016 0.00000 -0.00113 -0.00112 1.87990 A92 1.95516 0.00036 -0.00004 0.00037 0.00033 1.95549 A93 1.88383 -0.00037 -0.00013 -0.00362 -0.00375 1.88008 A94 1.94233 -0.00000 0.00004 0.00118 0.00122 1.94355 A95 1.93161 -0.00014 -0.00011 -0.00151 -0.00162 1.92999 A96 1.93496 0.00043 -0.00004 -0.00051 -0.00055 1.93441 A97 1.88642 -0.00007 0.00004 0.00024 0.00028 1.88670 A98 1.88071 -0.00013 -0.00001 -0.00009 -0.00009 1.88062 A99 1.88573 -0.00010 0.00007 0.00073 0.00080 1.88653 A100 1.94937 -0.00005 -0.00008 -0.00144 -0.00152 1.94785 A101 1.92975 -0.00005 -0.00002 0.00068 0.00066 1.93041 A102 1.93859 -0.00021 0.00014 0.00073 0.00087 1.93946 A103 1.87508 0.00002 0.00001 0.00014 0.00015 1.87524 A104 1.89304 0.00011 -0.00003 -0.00033 -0.00036 1.89267 A105 1.87521 0.00021 -0.00002 0.00025 0.00022 1.87543 A106 1.85276 -0.00603 0.00039 0.00169 0.00220 1.85495 A107 1.82216 -0.00001 0.00004 0.00342 0.00324 1.82540 A108 1.95089 0.00137 -0.00009 0.00020 0.00014 1.95103 A109 2.00647 0.00544 0.00008 -0.00220 -0.00201 2.00446 A110 1.91462 0.00023 -0.00025 -0.00180 -0.00210 1.91252 A111 1.91512 -0.00111 -0.00014 -0.00093 -0.00108 1.91404 A112 1.90939 -0.00502 0.00033 0.00167 0.00221 1.91161 A113 1.85939 0.00114 0.00010 0.00180 0.00134 1.86073 A114 1.90522 -0.00023 -0.00004 -0.00103 -0.00093 1.90430 A115 1.97048 0.00205 -0.00019 -0.00237 -0.00229 1.96819 A116 1.90698 0.00197 -0.00010 0.00073 0.00050 1.90748 A117 1.91112 -0.00004 -0.00009 -0.00078 -0.00081 1.91031 A118 2.03167 0.00003 0.00003 -0.00027 -0.00012 2.03156 A119 1.96542 0.00173 -0.00018 -0.00199 -0.00204 1.96338 A120 1.96890 0.00006 0.00027 0.00358 0.00379 1.97269 A121 1.75600 0.00003 -0.00026 -0.00212 -0.00268 1.75332 A122 1.85709 -0.00023 0.00001 0.00004 0.00007 1.85716 A123 1.86604 -0.00186 0.00010 0.00026 0.00039 1.86643 A124 1.92361 0.00062 -0.00024 -0.00309 -0.00319 1.92042 A125 1.90684 0.00220 -0.00011 -0.00211 -0.00207 1.90478 A126 1.91265 -0.00042 0.00014 0.00300 0.00301 1.91566 A127 1.80450 -0.00237 -0.00023 -0.00277 -0.00359 1.80091 A128 1.97113 0.00089 0.00009 0.00040 0.00069 1.97182 A129 1.94224 -0.00090 0.00033 0.00411 0.00463 1.94687 A130 2.12963 0.00057 -0.00012 -0.00252 -0.00264 2.12699 A131 2.11569 -0.00055 0.00037 0.00878 0.00914 2.12483 A132 2.03786 -0.00001 -0.00024 -0.00626 -0.00651 2.03135 A133 2.13738 -0.00022 0.00003 0.00005 0.00007 2.13745 A134 2.13031 -0.00110 -0.00000 -0.00105 -0.00106 2.12925 A135 2.01536 0.00133 -0.00003 0.00094 0.00091 2.01627 A136 2.08580 0.00187 -0.00018 -0.00305 -0.00323 2.08256 A137 2.13153 -0.00124 0.00029 0.00601 0.00630 2.13784 A138 2.06577 -0.00062 -0.00011 -0.00291 -0.00302 2.06275 A139 2.25062 0.00220 -0.00011 -0.00314 -0.00325 2.24737 A140 1.83545 -0.00164 0.00019 0.00322 0.00339 1.83884 A141 2.19711 -0.00055 -0.00008 -0.00006 -0.00013 2.19698 A142 2.31134 -0.00244 0.00012 0.00315 0.00325 2.31459 A143 1.93417 0.00101 -0.00018 -0.00401 -0.00421 1.92997 A144 2.03759 0.00143 0.00005 0.00074 0.00078 2.03837 A145 1.97679 0.00115 -0.00012 -0.00323 -0.00336 1.97343 A146 2.11796 -0.00056 0.00002 -0.00108 -0.00107 2.11689 A147 2.18841 -0.00059 0.00010 0.00436 0.00446 2.19287 A148 2.24683 0.00038 -0.00003 -0.00046 -0.00049 2.24634 A149 2.01729 -0.00011 0.00002 0.00049 0.00051 2.01780 A150 2.01902 -0.00027 0.00000 0.00002 0.00001 2.01904 D1 3.01901 -0.00009 0.00005 -0.00385 -0.00380 3.01521 D2 0.93655 0.00006 0.00003 -0.00343 -0.00340 0.93315 D3 -1.16056 0.00005 0.00002 -0.00358 -0.00355 -1.16412 D4 2.97171 -0.00417 0.00005 0.03453 0.03459 3.00629 D5 1.06877 -0.00015 0.00017 0.03380 0.03396 1.10273 D6 -1.15337 -0.00004 0.00013 0.03666 0.03680 -1.11657 D7 -0.80152 0.00431 0.00138 0.02554 0.02693 -0.77459 D8 1.06965 0.00127 0.00166 0.03222 0.03387 1.10353 D9 -2.91315 0.00076 0.00170 0.03082 0.03251 -2.88064 D10 -0.92615 -0.00076 -0.00003 0.00860 0.00857 -0.91758 D11 -2.80720 0.00132 0.00012 0.00467 0.00479 -2.80241 D12 1.21056 0.00025 -0.00011 0.00261 0.00249 1.21305 D13 -2.78775 0.00587 -0.00157 -0.07951 -0.08108 -2.86883 D14 1.63162 0.00179 -0.00152 -0.07655 -0.07806 1.55356 D15 -0.58515 -0.00072 -0.00159 -0.07795 -0.07954 -0.66468 D16 2.49713 -0.00933 -0.00187 -0.05294 -0.05481 2.44232 D17 -1.87888 -0.00465 -0.00210 -0.05833 -0.06043 -1.93931 D18 0.35614 -0.00210 -0.00182 -0.05422 -0.05604 0.30010 D19 -1.37780 -0.00040 0.00130 0.03277 0.03408 -1.34372 D20 3.04884 0.00264 0.00122 0.03298 0.03420 3.08305 D21 0.79794 0.00129 0.00114 0.03123 0.03236 0.83030 D22 3.05948 -0.00006 -0.00136 -0.03132 -0.03267 3.02681 D23 -1.37236 -0.00008 -0.00132 -0.03145 -0.03278 -1.40514 D24 0.83807 0.00004 -0.00117 -0.02885 -0.03002 0.80805 D25 -1.62335 -0.00002 -0.00050 -0.00006 -0.00056 -1.62391 D26 2.81935 -0.00016 -0.00062 -0.00280 -0.00342 2.81594 D27 0.59045 -0.00024 -0.00071 -0.00448 -0.00519 0.58526 D28 2.76476 0.00007 0.00033 -0.00188 -0.00154 2.76322 D29 -1.67964 0.00009 0.00033 -0.00193 -0.00160 -1.68124 D30 0.55552 0.00012 0.00032 -0.00139 -0.00107 0.55445 D31 -2.06608 0.00369 -0.00176 0.03469 0.03293 -2.03315 D32 2.11878 0.00193 -0.00188 0.03383 0.03195 2.15073 D33 0.09721 0.00152 -0.00203 0.03721 0.03518 0.13239 D34 -2.69594 0.00639 0.00044 0.04365 0.04408 -2.65186 D35 -0.57866 0.00058 0.00074 0.04739 0.04814 -0.53052 D36 1.51675 0.00285 0.00056 0.04498 0.04554 1.56229 D37 -1.57591 -0.00015 0.00075 0.01384 0.01433 -1.56159 D38 2.73581 0.00113 0.00121 0.01995 0.02143 2.75724 D39 0.60362 0.00111 0.00079 0.01431 0.01510 0.61872 D40 -1.51735 -0.00053 0.00823 0.13910 0.14722 -1.37013 D41 0.68792 -0.00043 0.00833 0.14601 0.15445 0.84238 D42 2.72976 -0.00048 0.00826 0.14300 0.15125 2.88101 D43 1.14720 -0.00038 -0.00024 -0.00761 -0.00776 1.13944 D44 -3.12124 0.00097 -0.00071 -0.01208 -0.01288 -3.13412 D45 -1.00700 -0.00013 -0.00051 -0.01056 -0.01108 -1.01808 D46 -2.73989 -0.00230 0.00159 0.04226 0.04389 -2.69600 D47 -0.61283 0.00103 0.00190 0.04226 0.04427 -0.56856 D48 1.45621 0.00041 0.00170 0.04329 0.04499 1.50120 D49 2.39773 -0.00093 -0.00340 -0.06239 -0.06581 2.33192 D50 0.26254 -0.00121 -0.00341 -0.06158 -0.06513 0.19741 D51 -1.79956 -0.00167 -0.00334 -0.06112 -0.06443 -1.86399 D52 -1.36811 -0.00031 -0.00198 -0.04085 -0.04285 -1.41095 D53 2.79457 -0.00035 -0.00205 -0.04197 -0.04404 2.75053 D54 0.75262 -0.00017 -0.00202 -0.04110 -0.04314 0.70948 D55 1.71526 0.00014 0.00074 0.00467 0.00543 1.72068 D56 -0.40525 0.00010 0.00067 0.00354 0.00423 -0.40102 D57 -2.44721 0.00028 0.00070 0.00442 0.00513 -2.44207 D58 -0.03522 0.00002 0.00130 0.01957 0.02083 -0.01439 D59 3.10778 0.00044 0.00055 0.01251 0.01304 3.12083 D60 -3.11859 -0.00043 -0.00143 -0.02603 -0.02745 3.13714 D61 0.02441 -0.00001 -0.00218 -0.03310 -0.03524 -0.01083 D62 1.38203 0.00009 -0.00029 -0.01004 -0.01034 1.37169 D63 -2.77171 0.00017 -0.00029 -0.00912 -0.00941 -2.78111 D64 -0.73151 0.00013 -0.00031 -0.00970 -0.01000 -0.74151 D65 -1.64599 0.00006 -0.00023 -0.00604 -0.00628 -1.65227 D66 0.48346 0.00014 -0.00023 -0.00512 -0.00535 0.47811 D67 2.52366 0.00010 -0.00025 -0.00569 -0.00594 2.51772 D68 0.04622 -0.00020 0.00065 0.00900 0.00964 0.05586 D69 -3.11257 0.00033 0.00015 0.00461 0.00476 -3.10781 D70 3.07390 -0.00015 0.00060 0.00508 0.00568 3.07958 D71 -0.08488 0.00038 0.00009 0.00070 0.00080 -0.08409 D72 0.08754 -0.00033 -0.00025 -0.01114 -0.01140 0.07614 D73 -3.06836 -0.00028 0.00007 -0.00676 -0.00669 -3.07505 D74 3.12640 0.00028 0.00072 0.02657 0.02730 -3.12948 D75 -0.02949 0.00033 0.00105 0.03095 0.03201 0.00251 D76 2.67185 0.00008 0.00067 0.01575 0.01635 2.68820 D77 0.66708 0.00108 0.00032 0.01165 0.01203 0.67912 D78 -1.50071 -0.00171 0.00065 0.01600 0.01666 -1.48405 D79 -0.49691 0.00070 0.00043 0.02519 0.02555 -0.47136 D80 -2.50168 0.00170 0.00008 0.02109 0.02124 -2.48045 D81 1.61371 -0.00109 0.00042 0.02543 0.02586 1.63957 D82 -0.02315 0.00055 -0.00045 0.00359 0.00311 -0.02004 D83 3.12255 0.00103 -0.00105 -0.00112 -0.00222 3.12033 D84 -3.14146 0.00013 -0.00025 -0.00462 -0.00486 3.13686 D85 0.00423 0.00061 -0.00085 -0.00933 -0.01019 -0.00596 D86 -3.12722 -0.00126 0.00075 -0.00146 -0.00078 -3.12800 D87 0.02214 -0.00054 0.00036 -0.00715 -0.00682 0.01532 D88 -0.00751 -0.00062 0.00055 0.00601 0.00655 -0.00097 D89 -3.14134 0.00010 0.00016 0.00032 0.00050 -3.14084 D90 -3.13101 0.00013 0.00003 0.00378 0.00381 -3.12720 D91 -0.00433 0.00009 -0.00058 -0.00645 -0.00701 -0.01134 D92 0.00729 0.00033 0.00001 0.00021 0.00022 0.00751 D93 3.14075 -0.00043 0.00042 0.00613 0.00654 -3.13589 D94 3.10767 -0.00001 0.00019 -0.00144 -0.00127 3.10640 D95 -0.02016 -0.00005 -0.00012 -0.00573 -0.00585 -0.02601 D96 -0.00061 0.00006 -0.00013 0.00243 0.00230 0.00169 D97 -3.13217 -0.00022 0.00015 -0.00377 -0.00362 -3.13579 D98 3.13617 0.00062 -0.00077 -0.00604 -0.00682 3.12934 D99 -0.01031 0.00005 -0.00005 -0.00042 -0.00048 -0.01079 D100 0.01572 -0.00005 0.00022 0.00080 0.00102 0.01674 D101 -3.13591 0.00023 -0.00006 0.00700 0.00694 -3.12897 D102 -0.69795 0.00072 0.00128 0.03293 0.03419 -0.66376 D103 -2.86786 0.00151 0.00052 0.01336 0.01389 -2.85397 D104 1.33034 0.00085 0.00094 0.02487 0.02579 1.35613 D105 1.38557 -0.00031 0.00125 0.03294 0.03419 1.41976 D106 -0.78435 0.00047 0.00049 0.01337 0.01389 -0.77045 D107 -2.86933 -0.00019 0.00091 0.02488 0.02579 -2.84354 D108 -2.75656 0.00018 0.00123 0.03298 0.03420 -2.72235 D109 1.35672 0.00097 0.00047 0.01341 0.01390 1.37062 D110 -0.72827 0.00031 0.00089 0.02492 0.02580 -0.70247 D111 -2.86228 -0.00023 0.00051 0.04348 0.04399 -2.81830 D112 -0.82313 0.00022 0.00046 0.03993 0.04038 -0.78275 D113 1.27297 0.00047 0.00084 0.04121 0.04205 1.31502 D114 1.32611 -0.00024 0.00011 0.03625 0.03637 1.36248 D115 -2.91792 0.00022 0.00007 0.03270 0.03277 -2.88515 D116 -0.82182 0.00046 0.00044 0.03398 0.03443 -0.78739 D117 -0.80285 -0.00023 0.00041 0.03865 0.03905 -0.76379 D118 1.23631 0.00023 0.00036 0.03510 0.03545 1.27176 D119 -2.95077 0.00047 0.00073 0.03638 0.03711 -2.91366 D120 -0.90897 -0.00046 -0.00077 -0.00557 -0.00634 -0.91531 D121 -3.00692 -0.00027 -0.00078 -0.00565 -0.00643 -3.01334 D122 1.18403 -0.00034 -0.00078 -0.00524 -0.00601 1.17802 D123 1.10408 0.00037 -0.00032 -0.00105 -0.00138 1.10270 D124 -0.99388 0.00055 -0.00033 -0.00113 -0.00146 -0.99534 D125 -3.08611 0.00048 -0.00033 -0.00072 -0.00105 -3.08716 D126 -3.05044 -0.00009 -0.00062 -0.00254 -0.00316 -3.05360 D127 1.13479 0.00010 -0.00063 -0.00261 -0.00324 1.13155 D128 -0.95744 0.00003 -0.00063 -0.00221 -0.00283 -0.96027 D129 0.96702 0.00048 0.00096 0.01725 0.01820 0.98522 D130 3.05408 0.00044 0.00091 0.01694 0.01784 3.07192 D131 -1.14890 0.00053 0.00095 0.01816 0.01911 -1.12979 D132 -1.02482 -0.00093 0.00065 0.01691 0.01756 -1.00727 D133 1.06224 -0.00098 0.00060 0.01660 0.01719 1.07943 D134 -3.14074 -0.00089 0.00064 0.01782 0.01846 -3.12227 D135 3.12357 0.00050 0.00112 0.02148 0.02261 -3.13701 D136 -1.07255 0.00045 0.00107 0.02117 0.02224 -1.05031 D137 1.00766 0.00054 0.00112 0.02239 0.02351 1.03117 D138 -0.56133 -0.00059 -0.00348 -0.06350 -0.06698 -0.62831 D139 2.57886 -0.00100 -0.00273 -0.05650 -0.05921 2.51965 D140 1.64094 0.00047 -0.00270 -0.04444 -0.04718 1.59376 D141 -1.50205 0.00006 -0.00196 -0.03744 -0.03941 -1.54146 D142 -2.57516 0.00028 -0.00311 -0.05625 -0.05936 -2.63452 D143 0.56503 -0.00013 -0.00237 -0.04925 -0.05159 0.51344 D144 3.07448 0.00018 -0.00027 -0.00170 -0.00197 3.07251 D145 0.97140 -0.00000 -0.00022 -0.00155 -0.00177 0.96964 D146 -1.11002 -0.00003 -0.00019 -0.00115 -0.00134 -1.11136 D147 -1.11899 0.00017 -0.00031 -0.00285 -0.00316 -1.12215 D148 3.06112 -0.00001 -0.00025 -0.00271 -0.00296 3.05816 D149 0.97969 -0.00004 -0.00023 -0.00230 -0.00253 0.97716 D150 0.97721 0.00013 -0.00029 -0.00252 -0.00281 0.97440 D151 -1.12587 -0.00006 -0.00024 -0.00237 -0.00261 -1.12848 D152 3.07589 -0.00008 -0.00021 -0.00197 -0.00218 3.07371 D153 -3.02576 0.00018 -0.00102 -0.01008 -0.01109 -3.03685 D154 -0.96025 0.00000 -0.00093 -0.00989 -0.01082 -0.97107 D155 1.09715 -0.00006 -0.00098 -0.01201 -0.01299 1.08416 D156 -0.91074 0.00021 -0.00099 -0.00950 -0.01049 -0.92124 D157 1.15476 0.00003 -0.00090 -0.00932 -0.01022 1.14454 D158 -3.07102 -0.00003 -0.00095 -0.01144 -0.01239 -3.08341 D159 1.15422 0.00010 -0.00099 -0.00906 -0.01005 1.14418 D160 -3.06346 -0.00008 -0.00090 -0.00888 -0.00977 -3.07323 D161 -1.00606 -0.00014 -0.00095 -0.01100 -0.01194 -1.01800 D162 0.88165 -0.00553 -0.00024 -0.00278 -0.00281 0.87884 D163 2.94890 -0.00618 -0.00001 -0.00089 -0.00108 2.94782 D164 -1.20317 -0.00343 -0.00033 -0.00296 -0.00331 -1.20648 D165 -1.20897 -0.00008 -0.00069 -0.00958 -0.01007 -1.21904 D166 0.85828 -0.00073 -0.00046 -0.00770 -0.00835 0.84993 D167 2.98940 0.00202 -0.00079 -0.00977 -0.01057 2.97882 D168 2.95163 -0.00158 -0.00035 -0.00592 -0.00606 2.94557 D169 -1.26430 -0.00223 -0.00012 -0.00403 -0.00434 -1.26864 D170 0.86682 0.00052 -0.00044 -0.00610 -0.00657 0.86025 D171 0.75506 0.00000 -0.00154 -0.02629 -0.02783 0.72723 D172 -2.36942 -0.00054 -0.00104 -0.02193 -0.02298 -2.39240 D173 -1.32493 0.00015 -0.00172 -0.02844 -0.03016 -1.35509 D174 1.83378 -0.00038 -0.00122 -0.02409 -0.02531 1.80847 D175 2.88851 0.00029 -0.00154 -0.02350 -0.02504 2.86347 D176 -0.23597 -0.00025 -0.00104 -0.01915 -0.02019 -0.25616 D177 2.82765 0.00152 0.00010 -0.00842 -0.00840 2.81925 D178 0.69856 -0.00066 0.00049 -0.00433 -0.00395 0.69461 D179 -1.24452 0.00143 0.00048 -0.00380 -0.00335 -1.24787 D180 -1.43314 -0.00303 0.00064 -0.00531 -0.00468 -1.43782 D181 2.72096 -0.00521 0.00104 -0.00121 -0.00023 2.72073 D182 0.77787 -0.00312 0.00103 -0.00068 0.00037 0.77824 D183 0.73439 0.00046 0.00025 -0.01011 -0.00984 0.72455 D184 -1.39470 -0.00171 0.00065 -0.00602 -0.00539 -1.40009 D185 2.94540 0.00037 0.00064 -0.00549 -0.00479 2.94061 D186 -1.84499 -0.00057 0.00394 0.06193 0.06595 -1.77904 D187 0.19132 0.00099 0.00358 0.05662 0.06024 0.25156 D188 2.29252 -0.00112 0.00388 0.06004 0.06391 2.35644 D189 2.34201 0.00367 0.00358 0.06007 0.06368 2.40570 D190 -1.90486 0.00523 0.00322 0.05477 0.05797 -1.84689 D191 0.19634 0.00313 0.00352 0.05818 0.06165 0.25798 D192 0.21323 -0.00022 0.00390 0.06131 0.06517 0.27840 D193 2.24954 0.00134 0.00354 0.05600 0.05947 2.30900 D194 -1.93245 -0.00077 0.00384 0.05942 0.06314 -1.86931 D195 -0.64920 -0.00013 -0.00264 -0.03451 -0.03718 -0.68637 D196 -2.69731 -0.00061 -0.00220 -0.02858 -0.03075 -2.72805 D197 1.46511 0.00022 -0.00233 -0.02952 -0.03180 1.43331 D198 1.52588 0.00081 -0.00287 -0.03721 -0.04005 1.48583 D199 -0.52223 0.00033 -0.00243 -0.03128 -0.03363 -0.55585 D200 -2.64300 0.00116 -0.00256 -0.03222 -0.03467 -2.67767 D201 -2.82115 -0.00002 -0.00293 -0.03793 -0.04092 -2.86207 D202 1.41392 -0.00050 -0.00249 -0.03200 -0.03449 1.37943 D203 -0.70685 0.00033 -0.00262 -0.03294 -0.03554 -0.74239 D204 0.02249 -0.00004 -0.00070 -0.00915 -0.00986 0.01263 D205 -3.10350 -0.00000 -0.00006 0.00159 0.00152 -3.10198 D206 -3.13325 0.00003 -0.00038 -0.00481 -0.00521 -3.13846 D207 0.02395 0.00007 0.00025 0.00592 0.00617 0.03012 D208 -0.00006 -0.00045 0.00091 0.01002 0.01091 0.01085 D209 3.12921 -0.00052 0.00041 0.00160 0.00202 3.13123 D210 -3.13771 -0.00001 0.00033 0.00551 0.00579 -3.13192 D211 -0.00844 -0.00007 -0.00017 -0.00292 -0.00309 -0.01154 Item Value Threshold Converged? Maximum Force 0.009328 0.002500 NO RMS Force 0.001618 0.001667 YES Maximum Displacement 0.343877 0.010000 NO RMS Displacement 0.078002 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H36N7O16P3S)] Deg. of freedom 246 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -11.871808 -1.866486 -2.089592 2 15 0 0.807495 4.174452 -0.674432 3 15 0 3.413686 3.187955 -0.934152 4 15 0 7.979394 -1.790748 0.068082 5 8 0 2.127448 3.407059 0.030589 6 8 0 -0.319141 4.051991 0.423750 7 8 0 4.255284 2.111614 -0.124397 8 8 0 6.428512 -2.150588 0.278662 9 8 0 0.372543 3.154553 -1.825106 10 8 0 4.300731 4.512980 -0.768580 11 8 0 8.674155 -2.614248 1.259532 12 8 0 8.356330 -2.658911 -1.231403 13 8 0 -1.337236 0.690523 2.620822 14 8 0 4.415225 -3.646841 -0.705027 15 8 0 3.730561 -0.411271 0.722789 16 8 0 1.158484 5.554201 -1.061165 17 8 0 3.013484 2.836519 -2.327050 18 8 0 8.295547 -0.344660 -0.004683 19 8 0 -3.495869 -0.609778 1.451704 20 8 0 -8.831544 -0.159539 1.200640 21 7 0 -4.860878 1.036155 2.200447 22 7 0 -8.085124 -1.146281 -0.706974 23 7 0 -2.392255 -3.262550 0.157046 24 7 0 2.012576 -1.938768 0.662578 25 7 0 -0.128363 -1.399578 1.077802 26 7 0 -0.697685 -4.649703 -0.626657 27 7 0 1.644512 -4.085666 -0.481450 28 6 0 -2.090278 2.365293 0.927161 29 6 0 -2.430639 1.447417 2.171723 30 6 0 -10.367983 -0.886626 -1.653815 31 6 0 -0.658841 2.871369 1.211061 32 6 0 -9.342500 -1.821724 -0.999815 33 6 0 -6.095171 0.291188 1.980417 34 6 0 4.926297 1.026071 -0.809545 35 6 0 -6.572022 0.338233 0.517349 36 6 0 -2.130275 1.581875 -0.395664 37 6 0 -3.070403 3.550914 0.869580 38 6 0 3.466109 -1.799101 0.672811 39 6 0 5.022671 -0.150344 0.152586 40 6 0 4.173359 -2.283679 -0.610910 41 6 0 5.471624 -1.458264 -0.543337 42 6 0 -3.635723 0.526094 1.908695 43 6 0 -7.937574 -0.329503 0.377714 44 6 0 -1.082406 -3.510567 -0.009428 45 6 0 1.243215 -2.968340 0.151338 46 6 0 -0.077535 -2.615324 0.428451 47 6 0 1.124748 -1.031456 1.204712 48 6 0 0.606856 -4.863919 -0.821739 49 1 0 -12.631906 -0.816689 -2.465606 50 1 0 1.160740 2.941157 -2.385457 51 1 0 3.912015 5.250753 -1.274079 52 1 0 8.776303 -2.061306 2.051588 53 1 0 9.141868 -2.295805 -1.673087 54 1 0 -1.210688 -0.089632 2.030356 55 1 0 3.527064 -4.075162 -0.748774 56 1 0 -4.917896 1.971938 2.576857 57 1 0 -7.334369 -1.205375 -1.379753 58 1 0 -3.049483 -3.972643 -0.127500 59 1 0 -2.721910 -2.411837 0.607220 60 1 0 -2.682485 2.121582 3.001904 61 1 0 -10.634258 -0.097476 -0.947411 62 1 0 -9.946575 -0.437564 -2.558138 63 1 0 -0.561170 3.195713 2.249266 64 1 0 0.077603 2.088856 1.030266 65 1 0 -9.122135 -2.669963 -1.656043 66 1 0 -9.747424 -2.210645 -0.062009 67 1 0 -6.872498 0.701779 2.627502 68 1 0 -5.919481 -0.745951 2.278513 69 1 0 4.363949 0.762908 -1.709806 70 1 0 5.934634 1.348542 -1.085908 71 1 0 -6.678591 1.384701 0.204635 72 1 0 -5.818839 -0.127431 -0.127542 73 1 0 -3.058317 4.130873 1.801419 74 1 0 -1.507146 0.682567 -0.345631 75 1 0 -1.767147 2.201360 -1.220439 76 1 0 -3.153117 1.266950 -0.631361 77 1 0 -2.803942 4.230823 0.057275 78 1 0 -4.094863 3.207795 0.688189 79 1 0 3.880703 -2.325189 1.544794 80 1 0 5.725500 0.095422 0.955078 81 1 0 3.585459 -1.889782 -1.458551 82 1 0 5.892635 -1.289533 -1.538640 83 1 0 1.469105 -0.122065 1.675091 84 1 0 0.860199 -5.792507 -1.327442 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0775617 0.0216390 0.0182259 808 basis functions, 1584 primitive gaussians, 808 cartesian basis functions 200 alpha electrons 200 beta electrons nuclear repulsion energy 7631.6153610517 Hartrees. NAtoms= 84 NActive= 84 NUniq= 84 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) (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) (A) (A) (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= 9.98D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -3831.29577927 A.U. after 12 cycles Convg = 0.4548D-08 -V/T = 2.0071 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.030472304 RMS 0.004037272 Step number 61 out of a maximum of 457 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 5.41D-01 RLast= 5.00D-01 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00158 0.00202 0.00237 0.00253 0.00274 Eigenvalues --- 0.00305 0.00338 0.00354 0.00494 0.00588 Eigenvalues --- 0.00659 0.00804 0.00840 0.00998 0.01118 Eigenvalues --- 0.01534 0.01696 0.01746 0.01874 0.01964 Eigenvalues --- 0.02088 0.02157 0.02201 0.02222 0.02240 Eigenvalues --- 0.02347 0.02405 0.02423 0.02458 0.02603 Eigenvalues --- 0.02661 0.02810 0.02869 0.02894 0.02945 Eigenvalues --- 0.03052 0.03158 0.03315 0.03482 0.03738 Eigenvalues --- 0.03784 0.04185 0.04421 0.04480 0.04485 Eigenvalues --- 0.04506 0.04602 0.04931 0.05008 0.05091 Eigenvalues --- 0.05159 0.05188 0.05262 0.05305 0.05378 Eigenvalues --- 0.05415 0.05419 0.05427 0.05478 0.05493 Eigenvalues --- 0.05528 0.05550 0.05563 0.05588 0.05648 Eigenvalues --- 0.05689 0.05772 0.05809 0.05848 0.05944 Eigenvalues --- 0.06111 0.06395 0.06531 0.07046 0.07178 Eigenvalues --- 0.07498 0.08567 0.08730 0.09286 0.09393 Eigenvalues --- 0.09796 0.09876 0.10681 0.10895 0.11507 Eigenvalues --- 0.11700 0.12280 0.12520 0.12929 0.13002 Eigenvalues --- 0.13255 0.13557 0.13615 0.13803 0.14125 Eigenvalues --- 0.14343 0.14349 0.14708 0.15153 0.15362 Eigenvalues --- 0.15731 0.15813 0.15852 0.15956 0.15966 Eigenvalues --- 0.15996 0.16001 0.16003 0.16021 0.16035 Eigenvalues --- 0.16046 0.16081 0.16085 0.16130 0.16135 Eigenvalues --- 0.16198 0.16285 0.16546 0.16667 0.17163 Eigenvalues --- 0.17252 0.17895 0.18038 0.18293 0.18925 Eigenvalues --- 0.19760 0.20085 0.20644 0.20976 0.21417 Eigenvalues --- 0.21664 0.21766 0.21983 0.22070 0.22124 Eigenvalues --- 0.22163 0.22285 0.22467 0.22667 0.22790 Eigenvalues --- 0.23340 0.23541 0.23768 0.24119 0.24553 Eigenvalues --- 0.24893 0.24966 0.25074 0.25287 0.25349 Eigenvalues --- 0.25690 0.25747 0.26013 0.26206 0.26369 Eigenvalues --- 0.26414 0.26721 0.27024 0.27497 0.27665 Eigenvalues --- 0.27991 0.28081 0.28548 0.30213 0.30930 Eigenvalues --- 0.33868 0.33938 0.34063 0.34087 0.34139 Eigenvalues --- 0.34207 0.34239 0.34278 0.34300 0.34332 Eigenvalues --- 0.34417 0.34437 0.34473 0.34499 0.34521 Eigenvalues --- 0.34563 0.34593 0.34630 0.34677 0.34801 Eigenvalues --- 0.34955 0.35254 0.35679 0.36330 0.36932 Eigenvalues --- 0.37832 0.38814 0.39389 0.39877 0.40160 Eigenvalues --- 0.41455 0.43399 0.43799 0.44332 0.45000 Eigenvalues --- 0.46430 0.47227 0.48116 0.48751 0.49915 Eigenvalues --- 0.50529 0.50868 0.51562 0.51994 0.52681 Eigenvalues --- 0.53129 0.53265 0.54045 0.54985 0.55752 Eigenvalues --- 0.57005 0.59036 0.61063 0.61151 0.61868 Eigenvalues --- 0.63980 0.64840 0.65455 0.67041 0.69389 Eigenvalues --- 0.70681 0.76638 0.77021 0.77184 0.78961 Eigenvalues --- 0.86336 0.90426 0.92968 0.93710 0.94192 Eigenvalues --- 0.95086 0.97070 0.98699 0.99090 0.99707 Eigenvalues --- 1.00592 1.01073 1.01968 1.26278 2.10107 Eigenvalues --- 10.009801000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.787 < 0.840 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 0.92634 0.07366 Cosine: 0.999 > 0.970 Length: 1.001 GDIIS step was calculated using 2 of the last 60 vectors. Maximum step size ( 0.500) exceeded in Quadratic search. -- Step size scaled by 0.505 Iteration 1 RMS(Cart)= 0.11774472 RMS(Int)= 0.00195942 Iteration 2 RMS(Cart)= 0.00832741 RMS(Int)= 0.00009358 Iteration 3 RMS(Cart)= 0.00002889 RMS(Int)= 0.00009348 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009348 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.49038 0.00008 0.00003 -0.00081 -0.00078 3.48960 R2 2.55023 0.00003 -0.00000 0.00013 0.00013 2.55036 R3 3.17801 -0.00255 -0.00021 0.00224 0.00203 3.18005 R4 2.98212 -0.00150 0.00009 0.00186 0.00194 2.98407 R5 3.01968 0.00123 0.00005 0.00162 0.00166 3.02134 R6 2.78788 0.00087 -0.00004 0.00140 0.00136 2.78924 R7 3.06645 -0.00013 -0.00003 -0.00336 -0.00339 3.06306 R8 3.00133 -0.00348 -0.00000 0.00176 0.00176 3.00309 R9 3.02943 -0.00106 0.00001 -0.00205 -0.00204 3.02740 R10 2.81806 -0.00038 -0.00002 -0.00019 -0.00021 2.81785 R11 3.03480 0.00097 -0.00003 0.00431 0.00427 3.03907 R12 3.03558 0.00080 -0.00002 0.00344 0.00342 3.03901 R13 3.03797 0.00070 0.00002 0.00142 0.00144 3.03940 R14 2.80063 0.00006 0.00000 -0.00018 -0.00018 2.80045 R15 2.75740 0.00210 -0.00007 0.00294 0.00287 2.76027 R16 2.73723 -0.00522 0.00002 -0.00011 -0.00009 2.73714 R17 2.71926 0.00069 -0.00005 0.00093 0.00088 2.72014 R18 1.87148 0.00012 -0.00008 0.00097 0.00088 1.87237 R19 1.84279 0.00089 -0.00004 0.00158 0.00153 1.84432 R20 1.83560 0.00026 0.00001 0.00012 0.00013 1.83573 R21 1.83605 0.00029 0.00001 0.00001 0.00003 1.83608 R22 2.65243 0.00149 0.00004 -0.00162 -0.00158 2.65085 R23 1.86433 0.00029 -0.00012 0.00210 0.00198 1.86631 R24 2.62228 0.00005 0.00006 -0.00127 -0.00121 2.62107 R25 1.86519 0.00045 -0.00006 0.00219 0.00213 1.86732 R26 2.67148 -0.00987 -0.00005 -0.00111 -0.00109 2.67039 R27 2.71409 -0.00603 -0.00009 0.00296 0.00272 2.71681 R28 2.32874 0.00159 -0.00005 0.00179 0.00175 2.33049 R29 2.31850 -0.00024 0.00002 -0.00031 -0.00030 2.31820 R30 2.75593 -0.00006 0.00000 0.00066 0.00066 2.75660 R31 2.56772 0.00001 0.00007 -0.00254 -0.00247 2.56526 R32 1.90911 -0.00021 0.00001 -0.00033 -0.00032 1.90880 R33 2.75341 0.00008 0.00001 0.00007 0.00007 2.75349 R34 2.58101 0.00045 -0.00001 0.00051 0.00049 2.58151 R35 1.90830 0.00001 0.00002 -0.00050 -0.00048 1.90783 R36 2.53880 0.00151 0.00018 -0.00445 -0.00427 2.53453 R37 1.90586 0.00044 0.00001 0.00022 0.00023 1.90609 R38 1.92255 -0.00032 -0.00017 0.00396 0.00379 1.92634 R39 2.75950 -0.00091 -0.00012 0.00477 0.00465 2.76415 R40 2.61391 0.00010 -0.00002 -0.00051 -0.00053 2.61338 R41 2.60848 -0.00026 -0.00003 0.00110 0.00107 2.60955 R42 2.60637 0.00033 0.00001 0.00058 0.00059 2.60696 R43 2.47973 -0.00452 -0.00004 0.00135 0.00131 2.48104 R44 2.55401 0.00013 -0.00008 0.00228 0.00220 2.55621 R45 2.52529 0.00133 0.00007 -0.00193 -0.00186 2.52343 R46 2.54228 -0.00024 0.00000 -0.00045 -0.00045 2.54183 R47 2.53407 0.00086 0.00000 -0.00014 -0.00014 2.53393 R48 2.99227 -0.00078 -0.00023 0.00130 0.00107 2.99333 R49 2.91883 0.00257 0.00002 -0.00118 -0.00116 2.91768 R50 2.90626 0.00072 -0.00001 0.00057 0.00055 2.90681 R51 2.90899 -0.00019 -0.00001 0.00025 0.00023 2.90922 R52 2.90935 0.00154 0.00007 -0.00015 -0.00008 2.90927 R53 2.07623 0.00012 0.00007 -0.00053 -0.00046 2.07577 R54 2.89920 -0.00014 -0.00004 0.00067 0.00063 2.89983 R55 2.06376 -0.00007 -0.00000 0.00015 0.00015 2.06391 R56 2.06754 0.00010 0.00001 -0.00016 -0.00015 2.06739 R57 2.06371 0.00028 0.00008 -0.00231 -0.00223 2.06147 R58 2.05916 -0.00025 -0.00007 0.00244 0.00238 2.06154 R59 2.06897 -0.00001 0.00000 0.00004 0.00004 2.06902 R60 2.06552 0.00017 0.00001 -0.00030 -0.00029 2.06522 R61 2.90930 -0.00121 0.00001 -0.00055 -0.00054 2.90876 R62 2.06278 0.00001 0.00001 -0.00019 -0.00018 2.06260 R63 2.06611 0.00005 -0.00000 -0.00030 -0.00031 2.06580 R64 2.87768 -0.00239 -0.00008 0.00144 0.00136 2.87905 R65 2.06660 0.00027 0.00001 -0.00005 -0.00004 2.06656 R66 2.06759 0.00010 0.00002 -0.00055 -0.00053 2.06706 R67 2.88460 0.00040 0.00003 0.00034 0.00037 2.88497 R68 2.07375 0.00040 -0.00004 0.00119 0.00116 2.07490 R69 2.07010 -0.00023 -0.00002 0.00035 0.00033 2.07043 R70 2.06970 -0.00033 -0.00000 -0.00095 -0.00095 2.06875 R71 2.06653 -0.00055 -0.00005 0.00083 0.00077 2.06731 R72 2.07090 -0.00051 -0.00001 -0.00008 -0.00009 2.07081 R73 2.07425 0.00013 0.00000 0.00045 0.00045 2.07470 R74 2.06414 0.00055 0.00004 -0.00056 -0.00052 2.06363 R75 2.07022 -0.00005 0.00002 -0.00048 -0.00046 2.06976 R76 2.91714 0.00237 -0.00014 0.00534 0.00541 2.92255 R77 2.07785 -0.00022 0.00002 -0.00045 -0.00042 2.07742 R78 2.92543 0.00191 0.00022 -0.00367 -0.00363 2.92180 R79 2.06868 -0.00047 -0.00000 -0.00032 -0.00032 2.06836 R80 2.91004 0.00780 0.00011 -0.00228 -0.00212 2.90792 R81 2.08665 0.00010 -0.00002 0.00060 0.00057 2.08722 R82 2.06694 0.00002 -0.00001 0.00026 0.00025 2.06719 R83 2.67446 -0.00350 -0.00017 0.00381 0.00364 2.67809 R84 2.63601 0.00384 0.00006 -0.00103 -0.00098 2.63503 R85 2.04128 -0.00045 -0.00005 0.00081 0.00077 2.04205 R86 2.05468 0.00020 0.00001 -0.00021 -0.00020 2.05447 A1 1.68266 0.00020 0.00000 0.00041 0.00041 1.68307 A2 1.80616 -0.00403 -0.00007 0.00478 0.00471 1.81087 A3 1.79700 0.00128 -0.00024 0.00242 0.00219 1.79919 A4 1.92829 0.00059 0.00028 -0.00806 -0.00779 1.92049 A5 1.83098 -0.00885 0.00007 -0.00645 -0.00637 1.82461 A6 2.00960 0.01015 -0.00016 0.00885 0.00870 2.01830 A7 2.06339 -0.00059 0.00008 -0.00125 -0.00117 2.06223 A8 1.78075 -0.01216 -0.00008 0.01202 0.01195 1.79270 A9 1.83961 0.01639 0.00020 -0.00915 -0.00895 1.83067 A10 1.95456 -0.00881 0.00001 -0.00193 -0.00192 1.95264 A11 1.78675 0.00398 0.00007 -0.00196 -0.00186 1.78488 A12 2.04734 0.00155 -0.00001 -0.00376 -0.00378 2.04357 A13 2.02612 0.00003 -0.00016 0.00495 0.00478 2.03090 A14 1.77782 0.00024 0.00003 -0.00096 -0.00093 1.77689 A15 1.78382 -0.00047 -0.00011 0.00101 0.00090 1.78472 A16 2.01649 0.00026 0.00012 -0.00114 -0.00103 2.01546 A17 1.79393 -0.00002 0.00003 -0.00020 -0.00017 1.79376 A18 2.03127 0.00000 0.00000 -0.00085 -0.00084 2.03042 A19 2.02331 -0.00004 -0.00007 0.00209 0.00202 2.02533 A20 2.02029 0.00614 0.00098 -0.02894 -0.02796 1.99233 A21 2.21991 -0.02568 -0.00030 0.00312 0.00282 2.22273 A22 2.10854 -0.00343 -0.00023 -0.01103 -0.01126 2.09728 A23 2.04820 0.00037 0.00018 -0.00479 -0.00462 2.04358 A24 1.90534 -0.00078 -0.00015 0.00194 0.00179 1.90713 A25 1.92967 -0.00014 0.00016 -0.00285 -0.00269 1.92699 A26 1.93741 -0.00024 0.00005 -0.00290 -0.00285 1.93456 A27 1.93394 -0.00020 -0.00000 0.00008 0.00008 1.93401 A28 1.91224 -0.00088 -0.00013 0.01072 0.01060 1.92284 A29 1.84675 0.00019 -0.00003 0.00124 0.00121 1.84795 A30 1.90987 0.00539 -0.00022 0.00885 0.00750 1.91737 A31 2.14001 -0.00002 -0.00003 0.00314 0.00282 2.14282 A32 2.07328 -0.00030 -0.00007 -0.00019 -0.00056 2.07273 A33 2.06985 0.00033 0.00005 -0.00255 -0.00279 2.06706 A34 2.12947 -0.00036 0.00004 -0.00083 -0.00079 2.12868 A35 2.07207 0.00017 -0.00004 0.00151 0.00146 2.07353 A36 2.07576 0.00020 0.00002 -0.00059 -0.00057 2.07520 A37 2.06056 0.00070 0.00027 -0.00714 -0.00696 2.05360 A38 2.12364 -0.00069 -0.00039 0.00953 0.00905 2.13270 A39 2.09720 -0.00001 0.00001 -0.00086 -0.00094 2.09627 A40 2.24904 0.01789 0.00028 -0.01402 -0.01374 2.23530 A41 2.18292 -0.01771 -0.00031 0.01472 0.01441 2.19733 A42 1.85112 -0.00019 0.00002 -0.00076 -0.00074 1.85038 A43 1.83136 -0.00341 -0.00017 0.00309 0.00292 1.83428 A44 2.07107 0.00013 -0.00007 0.00231 0.00225 2.07332 A45 1.95040 -0.00114 -0.00003 0.00058 0.00054 1.95094 A46 1.81797 0.00246 -0.00011 -0.00045 -0.00056 1.81741 A47 1.95539 -0.00293 -0.00026 0.00702 0.00677 1.96215 A48 1.91665 0.00141 0.00022 -0.00410 -0.00388 1.91278 A49 1.92741 0.00024 0.00016 -0.00155 -0.00139 1.92602 A50 1.92260 -0.00201 -0.00004 0.00098 0.00094 1.92353 A51 1.92155 0.00086 0.00001 -0.00185 -0.00183 1.91973 A52 1.97864 0.00105 -0.00047 0.00615 0.00564 1.98427 A53 1.91954 -0.00368 -0.00050 0.01102 0.01050 1.93004 A54 1.84179 0.00128 0.00040 -0.00621 -0.00577 1.83602 A55 1.96153 0.00107 0.00036 -0.00168 -0.00138 1.96014 A56 1.86239 -0.00043 0.00012 -0.00322 -0.00311 1.85928 A57 1.89323 0.00087 0.00012 -0.00767 -0.00754 1.88569 A58 1.89805 -0.00002 -0.00001 0.00015 0.00014 1.89819 A59 1.91499 0.00018 0.00004 -0.00100 -0.00096 1.91403 A60 1.91381 -0.00004 -0.00003 0.00085 0.00082 1.91463 A61 1.90463 -0.00026 -0.00000 0.00037 0.00037 1.90500 A62 1.92310 0.00016 0.00001 -0.00043 -0.00042 1.92267 A63 1.90918 -0.00001 -0.00001 0.00006 0.00004 1.90923 A64 1.96241 -0.00387 0.00010 -0.00114 -0.00104 1.96137 A65 1.82536 0.00362 0.00013 -0.00354 -0.00341 1.82195 A66 1.91153 -0.00098 -0.00006 0.00082 0.00076 1.91229 A67 1.93364 0.00226 -0.00014 0.00217 0.00202 1.93567 A68 1.93966 -0.00045 -0.00008 0.00212 0.00204 1.94170 A69 1.88659 -0.00026 0.00007 -0.00075 -0.00068 1.88591 A70 1.96054 -0.00000 -0.00000 0.00090 0.00089 1.96143 A71 1.88171 0.00027 0.00003 -0.00036 -0.00033 1.88138 A72 1.88831 -0.00028 -0.00003 -0.00021 -0.00024 1.88807 A73 1.92970 -0.00017 -0.00004 0.00019 0.00014 1.92984 A74 1.91240 0.00017 0.00003 0.00003 0.00006 1.91246 A75 1.88931 0.00001 0.00002 -0.00061 -0.00059 1.88871 A76 1.97134 0.00025 -0.00001 0.00325 0.00324 1.97457 A77 1.89770 0.00001 0.00001 -0.00134 -0.00133 1.89637 A78 1.88328 -0.00006 0.00004 -0.00126 -0.00122 1.88207 A79 1.90847 -0.00018 -0.00003 -0.00055 -0.00058 1.90789 A80 1.91544 -0.00004 -0.00001 -0.00045 -0.00046 1.91499 A81 1.88559 0.00001 0.00001 0.00023 0.00023 1.88582 A82 1.88539 -0.02045 -0.00012 0.01122 0.01110 1.89648 A83 1.90871 -0.00196 -0.00017 -0.00008 -0.00026 1.90845 A84 1.90237 0.01483 0.00014 -0.00257 -0.00243 1.89994 A85 1.94632 0.00502 0.00001 -0.00164 -0.00165 1.94467 A86 1.90599 0.00452 0.00004 -0.00354 -0.00351 1.90248 A87 1.91441 -0.00184 0.00009 -0.00323 -0.00315 1.91125 A88 1.92906 -0.00073 -0.00001 -0.00075 -0.00077 1.92830 A89 1.90713 -0.00002 -0.00009 0.00318 0.00309 1.91022 A90 1.91082 0.00041 -0.00007 0.00297 0.00291 1.91372 A91 1.87990 0.00030 0.00004 -0.00026 -0.00021 1.87968 A92 1.95549 0.00028 -0.00001 -0.00068 -0.00069 1.95479 A93 1.88008 -0.00023 0.00014 -0.00450 -0.00437 1.87571 A94 1.94355 0.00011 -0.00005 0.00005 0.00000 1.94355 A95 1.92999 -0.00023 0.00006 -0.00154 -0.00148 1.92851 A96 1.93441 0.00053 0.00002 -0.00029 -0.00027 1.93415 A97 1.88670 0.00001 -0.00001 0.00049 0.00047 1.88717 A98 1.88062 -0.00026 0.00000 0.00070 0.00070 1.88132 A99 1.88653 -0.00017 -0.00003 0.00069 0.00066 1.88719 A100 1.94785 0.00032 0.00006 0.00054 0.00060 1.94844 A101 1.93041 -0.00014 -0.00002 0.00077 0.00074 1.93115 A102 1.93946 -0.00067 -0.00003 -0.00309 -0.00313 1.93634 A103 1.87524 -0.00004 -0.00001 -0.00044 -0.00044 1.87480 A104 1.89267 0.00012 0.00001 0.00070 0.00071 1.89339 A105 1.87543 0.00044 -0.00001 0.00165 0.00164 1.87708 A106 1.85495 -0.01361 -0.00008 0.00307 0.00313 1.85808 A107 1.82540 -0.00108 -0.00012 0.00576 0.00534 1.83074 A108 1.95103 0.00360 -0.00001 0.00042 0.00047 1.95150 A109 2.00446 0.01736 0.00007 -0.00249 -0.00228 2.00217 A110 1.91252 -0.00276 0.00008 -0.00275 -0.00274 1.90978 A111 1.91404 -0.00348 0.00004 -0.00336 -0.00332 1.91072 A112 1.91161 -0.00464 -0.00008 0.00730 0.00742 1.91903 A113 1.86073 0.00081 -0.00005 -0.00016 -0.00084 1.85989 A114 1.90430 -0.00307 0.00003 -0.00120 -0.00101 1.90329 A115 1.96819 0.00382 0.00009 -0.01057 -0.01015 1.95804 A116 1.90748 0.00047 -0.00002 0.00524 0.00504 1.91252 A117 1.91031 0.00237 0.00003 -0.00057 -0.00046 1.90985 A118 2.03156 -0.00017 0.00000 -0.00093 -0.00078 2.03078 A119 1.96338 0.00269 0.00008 -0.00446 -0.00423 1.95915 A120 1.97269 -0.00013 -0.00014 0.00355 0.00334 1.97604 A121 1.75332 -0.00034 0.00010 -0.00156 -0.00181 1.75150 A122 1.85716 0.00020 -0.00000 0.00267 0.00269 1.85985 A123 1.86643 -0.00256 -0.00001 0.00046 0.00050 1.86693 A124 1.92042 0.00217 0.00012 -0.00227 -0.00202 1.91840 A125 1.90478 0.00277 0.00008 -0.00317 -0.00296 1.90181 A126 1.91566 -0.00107 -0.00011 0.00364 0.00340 1.91907 A127 1.80091 -0.00485 0.00013 -0.00371 -0.00419 1.79672 A128 1.97182 0.00130 -0.00003 0.00192 0.00211 1.97393 A129 1.94687 -0.00033 -0.00017 0.00293 0.00299 1.94985 A130 2.12699 0.00069 0.00010 -0.00112 -0.00103 2.12596 A131 2.12483 -0.00122 -0.00034 0.00740 0.00705 2.13188 A132 2.03135 0.00053 0.00024 -0.00624 -0.00601 2.02534 A133 2.13745 -0.00033 -0.00000 -0.00095 -0.00097 2.13648 A134 2.12925 -0.00084 0.00004 0.00049 0.00052 2.12977 A135 2.01627 0.00119 -0.00003 0.00065 0.00060 2.01687 A136 2.08256 0.00256 0.00012 -0.00425 -0.00413 2.07843 A137 2.13784 -0.00236 -0.00023 0.00698 0.00673 2.14457 A138 2.06275 -0.00019 0.00011 -0.00267 -0.00256 2.06018 A139 2.24737 0.00396 0.00012 -0.00437 -0.00425 2.24312 A140 1.83884 -0.00361 -0.00013 0.00342 0.00330 1.84213 A141 2.19698 -0.00035 0.00000 0.00095 0.00095 2.19793 A142 2.31459 -0.00386 -0.00012 0.00369 0.00357 2.31816 A143 1.92997 0.00291 0.00016 -0.00353 -0.00337 1.92659 A144 2.03837 0.00096 -0.00003 -0.00018 -0.00021 2.03817 A145 1.97343 0.00430 0.00013 -0.00221 -0.00210 1.97133 A146 2.11689 -0.00223 0.00004 -0.00177 -0.00175 2.11514 A147 2.19287 -0.00207 -0.00017 0.00400 0.00381 2.19668 A148 2.24634 0.00060 0.00002 -0.00096 -0.00095 2.24540 A149 2.01780 -0.00022 -0.00002 0.00097 0.00095 2.01875 A150 2.01904 -0.00038 -0.00000 0.00001 0.00000 2.01904 D1 3.01521 -0.00013 0.00014 -0.00050 -0.00036 3.01486 D2 0.93315 0.00009 0.00013 -0.00045 -0.00032 0.93283 D3 -1.16412 0.00002 0.00013 -0.00042 -0.00029 -1.16441 D4 3.00629 -0.01939 -0.00129 0.04114 0.03986 3.04615 D5 1.10273 -0.00895 -0.00126 0.04573 0.04446 1.14720 D6 -1.11657 -0.00940 -0.00137 0.05029 0.04891 -1.06766 D7 -0.77459 -0.00180 -0.00100 0.06228 0.06130 -0.71330 D8 1.10353 -0.00482 -0.00126 0.06445 0.06319 1.16672 D9 -2.88064 -0.00540 -0.00121 0.06404 0.06281 -2.81783 D10 -0.91758 -0.00242 -0.00032 -0.04820 -0.04852 -0.96610 D11 -2.80241 0.00441 -0.00018 -0.05214 -0.05231 -2.85472 D12 1.21305 -0.00103 -0.00009 -0.05746 -0.05756 1.15550 D13 -2.86883 0.00287 0.00302 -0.04315 -0.04016 -2.90899 D14 1.55356 -0.00215 0.00291 -0.04246 -0.03953 1.51403 D15 -0.66468 -0.00817 0.00296 -0.04090 -0.03795 -0.70263 D16 2.44232 -0.03047 0.00204 -0.06209 -0.06005 2.38227 D17 -1.93931 -0.01550 0.00225 -0.06878 -0.06653 -2.00585 D18 0.30010 -0.01108 0.00209 -0.06647 -0.06438 0.23573 D19 -1.34372 -0.00116 -0.00127 0.05732 0.05606 -1.28766 D20 3.08305 0.00553 -0.00127 0.04783 0.04655 3.12960 D21 0.83030 0.00026 -0.00120 0.05096 0.04975 0.88005 D22 3.02681 0.00022 0.00122 0.01242 0.01364 3.04045 D23 -1.40514 0.00013 0.00122 0.01222 0.01344 -1.39170 D24 0.80805 -0.00012 0.00112 0.01494 0.01606 0.82411 D25 -1.62391 -0.00043 0.00002 0.00345 0.00347 -1.62044 D26 2.81594 0.00001 0.00013 0.00271 0.00284 2.81877 D27 0.58526 0.00009 0.00019 0.00071 0.00090 0.58616 D28 2.76322 0.00004 0.00006 0.01654 0.01660 2.77982 D29 -1.68124 0.00015 0.00006 0.01576 0.01582 -1.66542 D30 0.55445 0.00010 0.00004 0.01590 0.01594 0.57039 D31 -2.03315 0.00332 -0.00123 -0.01184 -0.01306 -2.04621 D32 2.15073 0.00041 -0.00119 -0.01162 -0.01281 2.13793 D33 0.13239 -0.00072 -0.00131 -0.00929 -0.01060 0.12179 D34 -2.65186 0.00064 -0.00164 -0.01032 -0.01197 -2.66382 D35 -0.53052 -0.00694 -0.00179 -0.00550 -0.00728 -0.53781 D36 1.56229 -0.00141 -0.00170 -0.01103 -0.01273 1.54956 D37 -1.56159 -0.00135 -0.00053 0.01588 0.01507 -1.54652 D38 2.75724 0.00176 -0.00080 0.02319 0.02268 2.77992 D39 0.61872 0.00106 -0.00056 0.01928 0.01872 0.63744 D40 -1.37013 -0.00074 -0.00548 0.09875 0.09323 -1.27690 D41 0.84238 -0.00147 -0.00575 0.11021 0.10450 0.94688 D42 2.88101 -0.00157 -0.00563 0.10327 0.09764 2.97865 D43 1.13944 -0.00040 0.00029 -0.02995 -0.02955 1.10989 D44 -3.13412 0.00103 0.00048 -0.03595 -0.03558 3.11348 D45 -1.01808 -0.00042 0.00041 -0.03603 -0.03562 -1.05369 D46 -2.69600 -0.01195 -0.00163 0.05619 0.05461 -2.64139 D47 -0.56856 0.00083 -0.00165 0.05774 0.05625 -0.51231 D48 1.50120 -0.00212 -0.00167 0.05739 0.05572 1.55692 D49 2.33192 0.00032 0.00245 -0.08600 -0.08359 2.24833 D50 0.19741 -0.00211 0.00242 -0.07735 -0.07509 0.12232 D51 -1.86399 -0.00375 0.00240 -0.07596 -0.07356 -1.93754 D52 -1.41095 -0.00021 0.00160 -0.03997 -0.03838 -1.44934 D53 2.75053 -0.00015 0.00164 -0.04047 -0.03883 2.71169 D54 0.70948 -0.00013 0.00161 -0.03933 -0.03774 0.67174 D55 1.72068 0.00011 -0.00020 0.00868 0.00849 1.72917 D56 -0.40102 0.00017 -0.00016 0.00818 0.00803 -0.39299 D57 -2.44207 0.00019 -0.00019 0.00932 0.00913 -2.43294 D58 -0.01439 -0.00003 -0.00078 0.02175 0.02097 0.00658 D59 3.12083 0.00044 -0.00049 0.02762 0.02710 -3.13526 D60 3.13714 -0.00034 0.00102 -0.02682 -0.02577 3.11137 D61 -0.01083 0.00012 0.00131 -0.02095 -0.01963 -0.03046 D62 1.37169 0.00016 0.00038 -0.00339 -0.00301 1.36868 D63 -2.78111 0.00013 0.00035 -0.00283 -0.00248 -2.78360 D64 -0.74151 0.00014 0.00037 -0.00385 -0.00348 -0.74499 D65 -1.65227 0.00012 0.00023 -0.00424 -0.00401 -1.65627 D66 0.47811 0.00009 0.00020 -0.00368 -0.00348 0.47463 D67 2.51772 0.00010 0.00022 -0.00470 -0.00448 2.51324 D68 0.05586 -0.00043 -0.00036 -0.00116 -0.00152 0.05435 D69 -3.10781 0.00039 -0.00018 0.00892 0.00874 -3.09907 D70 3.07958 -0.00039 -0.00021 -0.00018 -0.00039 3.07920 D71 -0.08409 0.00044 -0.00003 0.00990 0.00987 -0.07422 D72 0.07614 -0.00056 0.00042 -0.01313 -0.01271 0.06343 D73 -3.07505 -0.00026 0.00025 -0.00583 -0.00558 -3.08063 D74 -3.12948 -0.00071 -0.00102 0.01438 0.01336 -3.11612 D75 0.00251 -0.00040 -0.00119 0.02168 0.02049 0.02301 D76 2.68820 0.00154 -0.00061 0.06487 0.06416 2.75236 D77 0.67912 0.00233 -0.00045 0.05716 0.05681 0.73593 D78 -1.48405 -0.00370 -0.00062 0.06566 0.06505 -1.41900 D79 -0.47136 0.00115 -0.00095 0.05978 0.05872 -0.41265 D80 -2.48045 0.00193 -0.00079 0.05207 0.05137 -2.42908 D81 1.63957 -0.00410 -0.00096 0.06056 0.05961 1.69917 D82 -0.02004 -0.00036 -0.00012 -0.00904 -0.00911 -0.02915 D83 3.12033 -0.00006 0.00008 -0.00799 -0.00786 3.11247 D84 3.13686 0.00016 0.00018 -0.00486 -0.00469 3.13217 D85 -0.00596 0.00047 0.00038 -0.00381 -0.00343 -0.00939 D86 -3.12800 -0.00016 0.00003 0.01002 0.01009 -3.11791 D87 0.01532 0.00003 0.00025 0.00013 0.00043 0.01575 D88 -0.00097 -0.00026 -0.00024 0.00573 0.00547 0.00450 D89 -3.14084 -0.00008 -0.00002 -0.00416 -0.00418 3.13816 D90 -3.12720 -0.00009 -0.00014 0.00330 0.00316 -3.12404 D91 -0.01134 0.00036 0.00026 0.00239 0.00265 -0.00869 D92 0.00751 -0.00006 -0.00001 -0.00499 -0.00500 0.00251 D93 -3.13589 -0.00025 -0.00024 0.00539 0.00518 -3.13071 D94 3.10640 0.00063 0.00005 0.00539 0.00540 3.11180 D95 -0.02601 0.00036 0.00022 -0.00165 -0.00143 -0.02744 D96 0.00169 -0.00002 -0.00009 0.00387 0.00378 0.00547 D97 -3.13579 -0.00008 0.00013 -0.00200 -0.00187 -3.13766 D98 3.12934 0.00060 0.00025 0.00156 0.00181 3.13116 D99 -0.01079 0.00024 0.00002 0.00031 0.00032 -0.01047 D100 0.01674 -0.00029 -0.00004 -0.00305 -0.00308 0.01366 D101 -3.12897 -0.00023 -0.00026 0.00284 0.00258 -3.12639 D102 -0.66376 -0.00274 -0.00127 -0.00019 -0.00146 -0.66521 D103 -2.85397 0.00052 -0.00052 -0.01879 -0.01931 -2.87328 D104 1.35613 -0.00088 -0.00096 -0.00642 -0.00739 1.34874 D105 1.41976 -0.00248 -0.00127 0.00132 0.00005 1.41981 D106 -0.77045 0.00078 -0.00052 -0.01729 -0.01780 -0.78825 D107 -2.84354 -0.00062 -0.00096 -0.00492 -0.00588 -2.84942 D108 -2.72235 -0.00240 -0.00127 0.00087 -0.00041 -2.72276 D109 1.37062 0.00086 -0.00052 -0.01774 -0.01826 1.35236 D110 -0.70247 -0.00054 -0.00096 -0.00537 -0.00634 -0.70881 D111 -2.81830 -0.00597 -0.00164 0.03949 0.03786 -2.78044 D112 -0.78275 -0.00241 -0.00150 0.03575 0.03425 -0.74850 D113 1.31502 -0.00153 -0.00157 0.03767 0.03611 1.35113 D114 1.36248 -0.00405 -0.00135 0.03224 0.03088 1.39336 D115 -2.88515 -0.00049 -0.00122 0.02849 0.02727 -2.85788 D116 -0.78739 0.00040 -0.00128 0.03041 0.02913 -0.75826 D117 -0.76379 -0.00394 -0.00145 0.03493 0.03348 -0.73032 D118 1.27176 -0.00038 -0.00132 0.03119 0.02987 1.30163 D119 -2.91366 0.00050 -0.00138 0.03311 0.03173 -2.88194 D120 -0.91531 -0.00039 0.00024 -0.01554 -0.01530 -0.93061 D121 -3.01334 -0.00032 0.00024 -0.01515 -0.01491 -3.02825 D122 1.17802 -0.00029 0.00022 -0.01482 -0.01459 1.16343 D123 1.10270 0.00102 0.00005 -0.01280 -0.01275 1.08995 D124 -0.99534 0.00109 0.00005 -0.01241 -0.01236 -1.00769 D125 -3.08716 0.00112 0.00004 -0.01208 -0.01204 -3.09920 D126 -3.05360 -0.00078 0.00012 -0.01382 -0.01371 -3.06730 D127 1.13155 -0.00070 0.00012 -0.01343 -0.01331 1.11824 D128 -0.96027 -0.00068 0.00011 -0.01310 -0.01300 -0.97327 D129 0.98522 0.00159 -0.00068 0.02216 0.02148 1.00670 D130 3.07192 0.00165 -0.00066 0.02247 0.02181 3.09373 D131 -1.12979 0.00167 -0.00071 0.02304 0.02233 -1.10746 D132 -1.00727 -0.00104 -0.00065 0.02446 0.02380 -0.98346 D133 1.07943 -0.00097 -0.00064 0.02478 0.02414 1.10357 D134 -3.12227 -0.00095 -0.00069 0.02534 0.02466 -3.09762 D135 -3.13701 -0.00058 -0.00084 0.02698 0.02614 -3.11087 D136 -1.05031 -0.00051 -0.00083 0.02730 0.02647 -1.02384 D137 1.03117 -0.00049 -0.00088 0.02786 0.02699 1.05816 D138 -0.62831 0.00020 0.00249 -0.05318 -0.05070 -0.67901 D139 2.51965 -0.00026 0.00220 -0.05901 -0.05682 2.46282 D140 1.59376 -0.00049 0.00176 -0.03755 -0.03579 1.55798 D141 -1.54146 -0.00096 0.00147 -0.04338 -0.04192 -1.58338 D142 -2.63452 0.00017 0.00221 -0.04744 -0.04520 -2.67973 D143 0.51344 -0.00030 0.00192 -0.05326 -0.05133 0.46211 D144 3.07251 0.00019 0.00007 0.00567 0.00575 3.07826 D145 0.96964 -0.00004 0.00007 0.00539 0.00546 0.97509 D146 -1.11136 -0.00005 0.00005 0.00602 0.00607 -1.10530 D147 -1.12215 0.00024 0.00012 0.00477 0.00488 -1.11726 D148 3.05816 0.00002 0.00011 0.00448 0.00459 3.06276 D149 0.97716 0.00000 0.00009 0.00511 0.00520 0.98237 D150 0.97440 0.00016 0.00010 0.00480 0.00491 0.97931 D151 -1.12848 -0.00007 0.00010 0.00452 0.00462 -1.12386 D152 3.07371 -0.00008 0.00008 0.00515 0.00523 3.07893 D153 -3.03685 0.00016 0.00041 -0.00157 -0.00116 -3.03801 D154 -0.97107 0.00008 0.00040 -0.00038 0.00002 -0.97105 D155 1.08416 0.00002 0.00048 -0.00224 -0.00176 1.08240 D156 -0.92124 0.00021 0.00039 -0.00149 -0.00110 -0.92234 D157 1.14454 0.00013 0.00038 -0.00031 0.00008 1.14461 D158 -3.08341 0.00007 0.00046 -0.00217 -0.00171 -3.08512 D159 1.14418 0.00009 0.00037 -0.00181 -0.00144 1.14274 D160 -3.07323 0.00001 0.00036 -0.00062 -0.00026 -3.07350 D161 -1.01800 -0.00005 0.00044 -0.00249 -0.00204 -1.02005 D162 0.87884 -0.01560 0.00010 -0.03987 -0.03950 0.83934 D163 2.94782 -0.01528 0.00004 -0.04186 -0.04203 2.90578 D164 -1.20648 -0.00934 0.00012 -0.04598 -0.04589 -1.25236 D165 -1.21904 -0.00302 0.00037 -0.04602 -0.04538 -1.26442 D166 0.84993 -0.00270 0.00031 -0.04801 -0.04792 0.80202 D167 2.97882 0.00324 0.00039 -0.05213 -0.05177 2.92705 D168 2.94557 -0.00702 0.00023 -0.03851 -0.03803 2.90754 D169 -1.26864 -0.00669 0.00016 -0.04050 -0.04056 -1.30920 D170 0.86025 -0.00075 0.00024 -0.04462 -0.04442 0.81583 D171 0.72723 0.00017 0.00104 -0.02457 -0.02353 0.70370 D172 -2.39240 -0.00066 0.00086 -0.03457 -0.03372 -2.42612 D173 -1.35509 0.00043 0.00112 -0.02784 -0.02671 -1.38180 D174 1.80847 -0.00040 0.00094 -0.03784 -0.03690 1.77157 D175 2.86347 0.00036 0.00093 -0.02176 -0.02083 2.84264 D176 -0.25616 -0.00047 0.00075 -0.03177 -0.03102 -0.28718 D177 2.81925 0.00269 0.00031 -0.02042 -0.02019 2.79907 D178 0.69461 -0.00030 0.00015 -0.01336 -0.01331 0.68130 D179 -1.24787 0.00255 0.00012 -0.01409 -0.01399 -1.26186 D180 -1.43782 -0.00561 0.00017 -0.01427 -0.01412 -1.45194 D181 2.72073 -0.00860 0.00001 -0.00721 -0.00725 2.71348 D182 0.77824 -0.00574 -0.00001 -0.00794 -0.00793 0.77031 D183 0.72455 0.00082 0.00037 -0.02245 -0.02206 0.70249 D184 -1.40009 -0.00217 0.00020 -0.01539 -0.01518 -1.41527 D185 2.94061 0.00068 0.00018 -0.01612 -0.01586 2.92475 D186 -1.77904 0.00085 -0.00245 0.07281 0.07043 -1.70860 D187 0.25156 0.00247 -0.00224 0.06621 0.06396 0.31553 D188 2.35644 -0.00030 -0.00238 0.06841 0.06601 2.42245 D189 2.40570 0.00379 -0.00237 0.07014 0.06780 2.47350 D190 -1.84689 0.00541 -0.00216 0.06354 0.06133 -1.78556 D191 0.25798 0.00264 -0.00229 0.06574 0.06338 0.32137 D192 0.27840 -0.00108 -0.00243 0.07101 0.06853 0.34694 D193 2.30900 0.00054 -0.00221 0.06441 0.06206 2.37107 D194 -1.86931 -0.00224 -0.00235 0.06660 0.06411 -1.80520 D195 -0.68637 -0.00010 0.00138 -0.03295 -0.03159 -0.71796 D196 -2.72805 -0.00135 0.00114 -0.02707 -0.02587 -2.75393 D197 1.43331 0.00021 0.00118 -0.02862 -0.02738 1.40593 D198 1.48583 0.00084 0.00149 -0.03730 -0.03578 1.45005 D199 -0.55585 -0.00040 0.00125 -0.03141 -0.03006 -0.58592 D200 -2.67767 0.00116 0.00129 -0.03297 -0.03157 -2.70924 D201 -2.86207 0.00012 0.00152 -0.03485 -0.03340 -2.89547 D202 1.37943 -0.00112 0.00128 -0.02897 -0.02768 1.35175 D203 -0.74239 0.00044 0.00132 -0.03053 -0.02919 -0.77158 D204 0.01263 -0.00020 0.00037 -0.00884 -0.00849 0.00414 D205 -3.10198 -0.00069 -0.00006 -0.00785 -0.00792 -3.10990 D206 -3.13846 0.00011 0.00019 -0.00162 -0.00144 -3.13990 D207 0.03012 -0.00038 -0.00023 -0.00064 -0.00087 0.02925 D208 0.01085 -0.00051 -0.00041 0.00098 0.00057 0.01142 D209 3.13123 -0.00023 -0.00008 0.00030 0.00022 3.13146 D210 -3.13192 -0.00022 -0.00022 0.00199 0.00178 -3.13014 D211 -0.01154 0.00007 0.00012 0.00131 0.00143 -0.01010 Item Value Threshold Converged? Maximum Force 0.030472 0.002500 NO RMS Force 0.004037 0.001667 NO Maximum Displacement 0.439666 0.010000 NO RMS Displacement 0.119704 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H36N7O16P3S)] Deg. of freedom 246 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -12.026938 -1.869451 -2.039684 2 15 0 0.841330 4.124773 -0.665404 3 15 0 3.443132 3.181518 -0.844774 4 15 0 8.024485 -1.863596 -0.005794 5 8 0 2.119745 3.323856 0.080272 6 8 0 -0.339706 3.997163 0.374993 7 8 0 4.310718 2.111921 -0.051862 8 8 0 6.464739 -2.197575 0.199100 9 8 0 0.437893 3.134639 -1.854148 10 8 0 4.264298 4.535055 -0.599577 11 8 0 8.708524 -2.779652 1.125202 12 8 0 8.368268 -2.656955 -1.361999 13 8 0 -1.439604 0.719314 2.671042 14 8 0 4.389893 -3.573509 -0.840514 15 8 0 3.881483 -0.420270 0.827922 16 8 0 1.241082 5.502691 -1.011995 17 8 0 3.099889 2.862519 -2.260375 18 8 0 8.375959 -0.424064 0.012818 19 8 0 -3.561993 -0.634679 1.416845 20 8 0 -8.901379 -0.212316 1.182763 21 7 0 -4.931105 1.034570 2.100606 22 7 0 -8.201008 -1.169172 -0.756674 23 7 0 -2.358716 -3.091128 0.308326 24 7 0 2.091839 -1.866701 0.714719 25 7 0 -0.022731 -1.281692 1.195172 26 7 0 -0.714626 -4.491213 -0.545608 27 7 0 1.641139 -3.981773 -0.452395 28 6 0 -2.102294 2.290709 0.839662 29 6 0 -2.505733 1.441226 2.114292 30 6 0 -10.509982 -0.896492 -1.636959 31 6 0 -0.693822 2.827223 1.174617 32 6 0 -9.465305 -1.840949 -1.027520 33 6 0 -6.165419 0.282565 1.903511 34 6 0 4.978206 1.042832 -0.765628 35 6 0 -6.663044 0.307946 0.447141 36 6 0 -2.060414 1.441488 -0.442205 37 6 0 -3.088910 3.459480 0.664730 38 6 0 3.552083 -1.786976 0.684782 39 6 0 5.131613 -0.147973 0.172231 40 6 0 4.195594 -2.212692 -0.655544 41 6 0 5.523781 -1.439046 -0.582699 42 6 0 -3.704239 0.513790 1.843067 43 6 0 -8.026962 -0.368986 0.336747 44 6 0 -1.060066 -3.354053 0.100383 45 6 0 1.281830 -2.867152 0.209237 46 6 0 -0.022100 -2.488251 0.526327 47 6 0 1.242196 -0.943427 1.291431 48 6 0 0.578034 -4.730424 -0.780012 49 1 0 -12.797967 -0.814526 -2.377385 50 1 0 1.235232 2.953648 -2.413796 51 1 0 3.831695 5.282637 -1.053998 52 1 0 8.828103 -2.279555 1.949381 53 1 0 9.167386 -2.295626 -1.780186 54 1 0 -1.211557 -0.049842 2.095049 55 1 0 3.487912 -3.977017 -0.846850 56 1 0 -4.987210 1.971577 2.473641 57 1 0 -7.466712 -1.217378 -1.447856 58 1 0 -3.029419 -3.787169 0.020104 59 1 0 -2.673054 -2.238492 0.770208 60 1 0 -2.801454 2.161521 2.889093 61 1 0 -10.754809 -0.117318 -0.911848 62 1 0 -10.115567 -0.434805 -2.546986 63 1 0 -0.646538 3.179364 2.206019 64 1 0 0.064756 2.053790 1.046301 65 1 0 -9.261602 -2.677302 -1.704109 66 1 0 -9.843930 -2.247356 -0.086328 67 1 0 -6.935598 0.698626 2.555467 68 1 0 -5.981497 -0.749762 2.212544 69 1 0 4.395024 0.780107 -1.652638 70 1 0 5.970975 1.386802 -1.069907 71 1 0 -6.779624 1.349172 0.118744 72 1 0 -5.918006 -0.161165 -0.204970 73 1 0 -3.116877 4.102254 1.554339 74 1 0 -1.422241 0.560943 -0.316421 75 1 0 -1.669168 2.028786 -1.278136 76 1 0 -3.063722 1.092238 -0.710960 77 1 0 -2.798330 4.085276 -0.181710 78 1 0 -4.101903 3.091000 0.470602 79 1 0 3.968190 -2.395064 1.500626 80 1 0 5.890341 0.076188 0.928588 81 1 0 3.594188 -1.745963 -1.455807 82 1 0 5.934999 -1.246172 -1.577854 83 1 0 1.624687 -0.052515 1.768593 84 1 0 0.797809 -5.656453 -1.305493 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0797245 0.0212390 0.0180155 808 basis functions, 1584 primitive gaussians, 808 cartesian basis functions 200 alpha electrons 200 beta electrons nuclear repulsion energy 7636.4417184584 Hartrees. NAtoms= 84 NActive= 84 NUniq= 84 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) (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) (A) (A) (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= 9.98D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -3831.29708127 A.U. after 13 cycles Convg = 0.2618D-08 -V/T = 2.0071 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.013141180 RMS 0.001804805 Step number 62 out of a maximum of 457 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 8.26D-01 RLast= 5.00D-01 DXMaxT set to 7.07D-01 Eigenvalues --- 0.00176 0.00207 0.00238 0.00251 0.00274 Eigenvalues --- 0.00300 0.00339 0.00354 0.00498 0.00648 Eigenvalues --- 0.00689 0.00790 0.00887 0.00991 0.01154 Eigenvalues --- 0.01551 0.01695 0.01771 0.01886 0.01970 Eigenvalues --- 0.02092 0.02141 0.02197 0.02220 0.02241 Eigenvalues --- 0.02352 0.02405 0.02423 0.02460 0.02597 Eigenvalues --- 0.02663 0.02818 0.02860 0.02882 0.02951 Eigenvalues --- 0.03050 0.03157 0.03328 0.03501 0.03700 Eigenvalues --- 0.03795 0.04202 0.04436 0.04469 0.04489 Eigenvalues --- 0.04497 0.04611 0.04890 0.05000 0.05085 Eigenvalues --- 0.05154 0.05173 0.05238 0.05300 0.05379 Eigenvalues --- 0.05416 0.05423 0.05436 0.05477 0.05503 Eigenvalues --- 0.05531 0.05544 0.05564 0.05614 0.05634 Eigenvalues --- 0.05682 0.05773 0.05804 0.05844 0.05953 Eigenvalues --- 0.06141 0.06494 0.06505 0.07043 0.07244 Eigenvalues --- 0.07563 0.08599 0.08837 0.09246 0.09392 Eigenvalues --- 0.09805 0.09899 0.10612 0.10894 0.11524 Eigenvalues --- 0.11766 0.12285 0.12594 0.12935 0.13004 Eigenvalues --- 0.13273 0.13562 0.13569 0.13809 0.14130 Eigenvalues --- 0.14341 0.14371 0.14715 0.15192 0.15388 Eigenvalues --- 0.15723 0.15826 0.15920 0.15954 0.15969 Eigenvalues --- 0.15997 0.16002 0.16010 0.16020 0.16030 Eigenvalues --- 0.16046 0.16080 0.16087 0.16131 0.16148 Eigenvalues --- 0.16213 0.16290 0.16543 0.16688 0.17189 Eigenvalues --- 0.17332 0.17880 0.18195 0.18311 0.18887 Eigenvalues --- 0.19743 0.20210 0.20660 0.20984 0.21536 Eigenvalues --- 0.21757 0.21772 0.21988 0.22070 0.22156 Eigenvalues --- 0.22176 0.22313 0.22573 0.22668 0.22903 Eigenvalues --- 0.23344 0.23660 0.23913 0.24148 0.24752 Eigenvalues --- 0.24893 0.24970 0.25261 0.25341 0.25561 Eigenvalues --- 0.25658 0.25820 0.26013 0.26270 0.26411 Eigenvalues --- 0.26616 0.26785 0.27019 0.27529 0.27813 Eigenvalues --- 0.27993 0.28088 0.28632 0.30163 0.31006 Eigenvalues --- 0.33868 0.33933 0.34040 0.34107 0.34143 Eigenvalues --- 0.34197 0.34240 0.34268 0.34300 0.34332 Eigenvalues --- 0.34372 0.34437 0.34474 0.34496 0.34530 Eigenvalues --- 0.34564 0.34593 0.34630 0.34676 0.34808 Eigenvalues --- 0.34938 0.35233 0.35556 0.36272 0.36928 Eigenvalues --- 0.37819 0.38811 0.39409 0.39812 0.40330 Eigenvalues --- 0.41444 0.43438 0.43801 0.44331 0.44956 Eigenvalues --- 0.46366 0.47196 0.48071 0.48742 0.50017 Eigenvalues --- 0.50579 0.50818 0.51594 0.52050 0.52623 Eigenvalues --- 0.53075 0.53299 0.54484 0.55367 0.55814 Eigenvalues --- 0.58134 0.59295 0.61067 0.61158 0.61904 Eigenvalues --- 0.63977 0.64647 0.65198 0.67008 0.69433 Eigenvalues --- 0.70689 0.76638 0.77011 0.77251 0.78919 Eigenvalues --- 0.86739 0.90167 0.93419 0.93702 0.94196 Eigenvalues --- 0.95603 0.97060 0.98634 0.99080 0.99876 Eigenvalues --- 1.00597 1.00995 1.01970 1.23929 2.27926 Eigenvalues --- 9.655501000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.124 < 0.410 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 0.79723 -0.07768 0.37905 0.01316 -0.33588 DIIS coeff's: 0.01261 0.23082 -0.01931 Cosine: 0.881 > 0.490 Length: 0.815 GDIIS step was calculated using 8 of the last 61 vectors. Iteration 1 RMS(Cart)= 0.10002392 RMS(Int)= 0.00121906 Iteration 2 RMS(Cart)= 0.00765167 RMS(Int)= 0.00007415 Iteration 3 RMS(Cart)= 0.00001336 RMS(Int)= 0.00007410 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007410 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.48960 0.00018 0.00048 -0.00094 -0.00045 3.48915 R2 2.55036 0.00001 -0.00009 0.00026 0.00017 2.55053 R3 3.18005 -0.00277 -0.00104 0.00074 -0.00030 3.17974 R4 2.98407 -0.00306 -0.00079 -0.00081 -0.00160 2.98246 R5 3.02134 0.00016 -0.00040 0.00179 0.00139 3.02273 R6 2.78924 0.00142 -0.00010 0.00208 0.00198 2.79123 R7 3.06306 0.00458 0.00214 -0.00091 0.00122 3.06428 R8 3.00309 -0.00289 0.00010 -0.00223 -0.00213 3.00096 R9 3.02740 -0.00107 0.00047 -0.00326 -0.00280 3.02460 R10 2.81785 -0.00029 -0.00013 0.00063 0.00051 2.81836 R11 3.03907 -0.00007 -0.00108 0.00335 0.00227 3.04134 R12 3.03901 -0.00024 -0.00108 0.00242 0.00134 3.04034 R13 3.03940 0.00006 -0.00055 0.00136 0.00081 3.04022 R14 2.80045 -0.00002 -0.00004 -0.00003 -0.00007 2.80038 R15 2.76027 0.00034 -0.00067 0.00140 0.00073 2.76100 R16 2.73714 -0.00287 0.00004 -0.00119 -0.00115 2.73599 R17 2.72014 0.00092 -0.00071 0.00175 0.00104 2.72118 R18 1.87237 -0.00112 -0.00123 0.00299 0.00176 1.87413 R19 1.84432 0.00112 -0.00049 0.00259 0.00210 1.84642 R20 1.83573 0.00029 0.00008 0.00007 0.00015 1.83588 R21 1.83608 0.00034 0.00011 -0.00001 0.00010 1.83618 R22 2.65085 0.00154 -0.00007 0.00013 0.00007 2.65091 R23 1.86631 -0.00043 -0.00093 0.00173 0.00080 1.86711 R24 2.62107 0.00036 0.00080 -0.00120 -0.00039 2.62067 R25 1.86732 0.00001 -0.00110 0.00210 0.00099 1.86832 R26 2.67039 -0.00366 -0.00022 -0.00084 -0.00104 2.66935 R27 2.71681 -0.00151 -0.00092 0.00403 0.00305 2.71986 R28 2.33049 0.00009 -0.00082 0.00251 0.00168 2.33217 R29 2.31820 -0.00004 0.00025 -0.00022 0.00003 2.31824 R30 2.75660 -0.00011 -0.00019 0.00050 0.00031 2.75691 R31 2.56526 0.00028 0.00193 -0.00447 -0.00254 2.56272 R32 1.90880 -0.00009 0.00030 -0.00088 -0.00058 1.90821 R33 2.75349 0.00005 0.00014 -0.00017 -0.00002 2.75346 R34 2.58151 0.00018 -0.00016 0.00007 -0.00008 2.58143 R35 1.90783 0.00026 0.00033 -0.00049 -0.00016 1.90766 R36 2.53453 0.00081 0.00162 -0.00428 -0.00267 2.53186 R37 1.90609 0.00053 0.00002 0.00048 0.00050 1.90658 R38 1.92634 -0.00090 -0.00115 0.00289 0.00174 1.92808 R39 2.76415 -0.00065 -0.00114 0.00253 0.00140 2.76555 R40 2.61338 -0.00061 0.00021 -0.00129 -0.00108 2.61230 R41 2.60955 -0.00061 -0.00135 0.00090 -0.00045 2.60910 R42 2.60696 0.00206 -0.00049 0.00279 0.00230 2.60926 R43 2.48104 -0.00111 -0.00044 0.00109 0.00066 2.48170 R44 2.55621 0.00032 -0.00075 0.00299 0.00224 2.55845 R45 2.52343 0.00022 0.00086 -0.00204 -0.00119 2.52224 R46 2.54183 0.00023 0.00013 -0.00022 -0.00010 2.54174 R47 2.53393 -0.00012 0.00024 -0.00034 -0.00010 2.53383 R48 2.99333 -0.00190 -0.00065 -0.00506 -0.00572 2.98761 R49 2.91768 0.00137 0.00077 -0.00047 0.00029 2.91797 R50 2.90681 0.00059 -0.00018 0.00125 0.00107 2.90788 R51 2.90922 0.00001 -0.00027 0.00088 0.00062 2.90984 R52 2.90927 0.00069 0.00019 0.00089 0.00108 2.91035 R53 2.07577 0.00017 0.00026 0.00053 0.00080 2.07656 R54 2.89983 -0.00037 -0.00046 0.00016 -0.00030 2.89953 R55 2.06391 -0.00016 -0.00007 -0.00011 -0.00019 2.06372 R56 2.06739 0.00016 0.00009 0.00004 0.00013 2.06752 R57 2.06147 0.00089 0.00079 -0.00058 0.00021 2.06168 R58 2.06154 -0.00094 -0.00101 0.00080 -0.00021 2.06133 R59 2.06902 -0.00005 0.00005 -0.00016 -0.00011 2.06891 R60 2.06522 0.00027 0.00015 0.00010 0.00025 2.06548 R61 2.90876 -0.00150 0.00074 -0.00551 -0.00477 2.90399 R62 2.06260 0.00007 0.00011 0.00008 0.00019 2.06279 R63 2.06580 0.00010 -0.00010 -0.00009 -0.00019 2.06561 R64 2.87905 -0.00090 -0.00008 0.00115 0.00107 2.88011 R65 2.06656 0.00020 -0.00001 0.00019 0.00019 2.06675 R66 2.06706 0.00036 0.00037 -0.00034 0.00003 2.06710 R67 2.88497 0.00037 0.00016 0.00043 0.00060 2.88557 R68 2.07490 0.00012 -0.00074 0.00198 0.00124 2.07615 R69 2.07043 -0.00022 -0.00013 0.00031 0.00017 2.07061 R70 2.06875 -0.00025 0.00032 -0.00200 -0.00168 2.06707 R71 2.06731 -0.00054 -0.00069 0.00016 -0.00053 2.06677 R72 2.07081 -0.00060 -0.00004 -0.00079 -0.00083 2.06997 R73 2.07470 -0.00011 -0.00024 0.00028 0.00004 2.07473 R74 2.06363 0.00069 0.00042 0.00091 0.00133 2.06496 R75 2.06976 0.00006 0.00034 -0.00041 -0.00007 2.06969 R76 2.92255 0.00014 -0.00276 0.00533 0.00266 2.92522 R77 2.07742 -0.00031 0.00008 -0.00078 -0.00070 2.07673 R78 2.92180 0.00094 0.00184 -0.00266 -0.00090 2.92091 R79 2.06836 -0.00091 -0.00013 -0.00173 -0.00185 2.06650 R80 2.90792 0.00262 0.00025 0.00001 0.00027 2.90819 R81 2.08722 0.00006 -0.00021 0.00055 0.00034 2.08757 R82 2.06719 -0.00004 -0.00019 0.00060 0.00041 2.06760 R83 2.67809 -0.00168 -0.00165 0.00210 0.00044 2.67854 R84 2.63503 0.00221 0.00041 0.00027 0.00067 2.63570 R85 2.04205 -0.00078 -0.00044 -0.00074 -0.00119 2.04086 R86 2.05447 0.00032 0.00013 0.00010 0.00023 2.05471 A1 1.68307 0.00009 -0.00015 0.00054 0.00038 1.68345 A2 1.81087 -0.00508 0.00041 -0.00585 -0.00544 1.80543 A3 1.79919 0.00097 -0.00283 0.00129 -0.00154 1.79765 A4 1.92049 0.00136 0.00192 -0.00229 -0.00037 1.92012 A5 1.82461 -0.00137 0.00236 0.00189 0.00424 1.82885 A6 2.01830 0.00368 -0.00248 0.00816 0.00569 2.02398 A7 2.06223 -0.00051 0.00055 -0.00418 -0.00365 2.05858 A8 1.79270 -0.00782 -0.00058 0.00196 0.00138 1.79408 A9 1.83067 0.00628 0.00229 -0.00239 -0.00010 1.83057 A10 1.95264 -0.00194 -0.00046 -0.00654 -0.00700 1.94564 A11 1.78488 0.00266 0.00058 0.00233 0.00291 1.78779 A12 2.04357 0.00072 -0.00013 -0.00348 -0.00363 2.03994 A13 2.03090 0.00007 -0.00134 0.00809 0.00675 2.03764 A14 1.77689 0.00032 0.00033 0.00045 0.00078 1.77767 A15 1.78472 -0.00110 -0.00098 -0.00199 -0.00297 1.78175 A16 2.01546 0.00079 0.00067 0.00196 0.00264 2.01810 A17 1.79376 0.00011 -0.00001 -0.00030 -0.00031 1.79345 A18 2.03042 -0.00005 0.00059 -0.00047 0.00011 2.03053 A19 2.02533 -0.00019 -0.00072 0.00006 -0.00066 2.02467 A20 1.99233 0.01233 0.00648 -0.01514 -0.00866 1.98367 A21 2.22273 -0.01314 0.00144 -0.01173 -0.01029 2.21245 A22 2.09728 0.00166 0.00019 -0.00559 -0.00539 2.09189 A23 2.04358 0.00190 0.00252 -0.00059 0.00193 2.04551 A24 1.90713 -0.00230 -0.00254 -0.00442 -0.00696 1.90017 A25 1.92699 -0.00082 0.00091 -0.00551 -0.00460 1.92239 A26 1.93456 -0.00001 0.00146 -0.00239 -0.00094 1.93362 A27 1.93401 -0.00015 0.00031 -0.00099 -0.00068 1.93333 A28 1.92284 0.00031 -0.00055 0.01857 0.01803 1.94087 A29 1.84795 0.00072 -0.00044 0.00409 0.00365 1.85160 A30 1.91737 0.00187 -0.00129 0.01047 0.00837 1.92574 A31 2.14282 -0.00024 -0.00020 0.00239 0.00244 2.14527 A32 2.07273 -0.00029 -0.00069 -0.00172 -0.00216 2.07057 A33 2.06706 0.00052 0.00066 -0.00189 -0.00098 2.06609 A34 2.12868 -0.00023 0.00066 -0.00174 -0.00108 2.12760 A35 2.07353 -0.00004 -0.00095 0.00169 0.00074 2.07427 A36 2.07520 0.00027 0.00035 -0.00017 0.00018 2.07538 A37 2.05360 0.00035 0.00277 -0.00671 -0.00416 2.04944 A38 2.13270 0.00022 -0.00345 0.01188 0.00821 2.14091 A39 2.09627 -0.00055 0.00043 -0.00364 -0.00343 2.09284 A40 2.23530 0.00622 0.00594 -0.01498 -0.00907 2.22623 A41 2.19733 -0.00659 -0.00624 0.01485 0.00858 2.20591 A42 1.85038 0.00037 0.00036 -0.00017 0.00016 1.85053 A43 1.83428 -0.00297 -0.00131 -0.00068 -0.00200 1.83228 A44 2.07332 0.00040 -0.00076 0.00328 0.00250 2.07581 A45 1.95094 -0.00080 -0.00072 -0.00069 -0.00142 1.94952 A46 1.81741 0.00064 -0.00126 0.00285 0.00158 1.81899 A47 1.96215 -0.00147 -0.00223 0.00464 0.00239 1.96455 A48 1.91278 0.00110 0.00121 -0.00090 0.00032 1.91310 A49 1.92602 0.00075 0.00258 -0.00111 0.00147 1.92748 A50 1.92353 -0.00121 0.00016 -0.00419 -0.00402 1.91951 A51 1.91973 0.00018 -0.00046 -0.00126 -0.00171 1.91802 A52 1.98427 -0.00017 -0.00239 0.00098 -0.00140 1.98287 A53 1.93004 -0.00320 -0.00387 0.00321 -0.00066 1.92938 A54 1.83602 0.00137 0.00140 0.00137 0.00276 1.83878 A55 1.96014 0.00252 0.00198 -0.00076 0.00122 1.96136 A56 1.85928 -0.00076 0.00081 -0.00257 -0.00173 1.85755 A57 1.88569 0.00031 0.00252 -0.00259 -0.00006 1.88563 A58 1.89819 -0.00007 -0.00018 0.00008 -0.00010 1.89809 A59 1.91403 0.00031 0.00052 0.00067 0.00119 1.91522 A60 1.91463 -0.00009 -0.00039 0.00061 0.00021 1.91484 A61 1.90500 -0.00037 0.00016 -0.00174 -0.00157 1.90343 A62 1.92267 0.00022 -0.00000 0.00019 0.00019 1.92287 A63 1.90923 0.00000 -0.00010 0.00018 0.00008 1.90931 A64 1.96137 -0.00181 0.00324 -0.00880 -0.00556 1.95581 A65 1.82195 0.00217 0.00045 -0.00332 -0.00289 1.81906 A66 1.91229 -0.00094 -0.00188 0.00547 0.00361 1.91589 A67 1.93567 0.00027 -0.00185 0.00297 0.00111 1.93677 A68 1.94170 0.00046 0.00005 0.00143 0.00149 1.94319 A69 1.88591 -0.00002 -0.00014 0.00243 0.00229 1.88821 A70 1.96143 -0.00028 -0.00002 -0.00098 -0.00101 1.96042 A71 1.88138 0.00037 0.00007 0.00122 0.00129 1.88267 A72 1.88807 -0.00013 -0.00004 -0.00029 -0.00033 1.88774 A73 1.92984 -0.00013 -0.00056 0.00033 -0.00023 1.92962 A74 1.91246 0.00019 0.00031 0.00004 0.00035 1.91280 A75 1.88871 -0.00000 0.00026 -0.00030 -0.00004 1.88867 A76 1.97457 -0.00065 -0.00118 0.00040 -0.00078 1.97379 A77 1.89637 0.00036 0.00058 -0.00090 -0.00032 1.89606 A78 1.88207 0.00024 0.00065 0.00055 0.00119 1.88326 A79 1.90789 0.00004 -0.00006 0.00005 -0.00001 1.90788 A80 1.91499 0.00017 -0.00004 0.00139 0.00135 1.91634 A81 1.88582 -0.00014 0.00011 -0.00160 -0.00149 1.88432 A82 1.89648 -0.01045 -0.00250 0.00685 0.00435 1.90083 A83 1.90845 0.00068 -0.00122 -0.00152 -0.00275 1.90570 A84 1.89994 0.00560 0.00143 -0.00207 -0.00065 1.89928 A85 1.94467 0.00203 0.00154 -0.00250 -0.00095 1.94373 A86 1.90248 0.00337 0.00051 0.00048 0.00099 1.90347 A87 1.91125 -0.00114 0.00025 -0.00120 -0.00095 1.91031 A88 1.92830 -0.00040 0.00034 0.00069 0.00102 1.92932 A89 1.91022 -0.00025 -0.00133 0.00106 -0.00027 1.90995 A90 1.91372 0.00021 -0.00168 0.00537 0.00368 1.91741 A91 1.87968 0.00025 0.00105 -0.00381 -0.00277 1.87692 A92 1.95479 0.00020 -0.00072 0.00218 0.00145 1.95625 A93 1.87571 -0.00000 0.00242 -0.00586 -0.00343 1.87229 A94 1.94355 0.00008 0.00046 -0.00124 -0.00078 1.94277 A95 1.92851 -0.00045 0.00085 -0.00223 -0.00138 1.92713 A96 1.93415 0.00082 -0.00014 0.00128 0.00114 1.93529 A97 1.88717 0.00007 -0.00025 0.00059 0.00033 1.88751 A98 1.88132 -0.00035 -0.00065 0.00133 0.00068 1.88200 A99 1.88719 -0.00020 -0.00033 0.00038 0.00005 1.88724 A100 1.94844 0.00028 0.00045 0.00119 0.00164 1.95008 A101 1.93115 -0.00002 0.00010 0.00021 0.00031 1.93146 A102 1.93634 -0.00050 -0.00011 -0.00307 -0.00319 1.93315 A103 1.87480 -0.00006 0.00023 -0.00019 0.00004 1.87483 A104 1.89339 0.00002 -0.00027 0.00056 0.00029 1.89368 A105 1.87708 0.00030 -0.00042 0.00141 0.00099 1.87807 A106 1.85808 -0.00458 -0.00129 0.00394 0.00280 1.86088 A107 1.83074 -0.00005 -0.00169 0.00990 0.00790 1.83864 A108 1.95150 0.00092 0.00009 -0.00275 -0.00260 1.94891 A109 2.00217 0.00458 0.00108 -0.00690 -0.00565 1.99652 A110 1.90978 -0.00021 0.00079 -0.00324 -0.00251 1.90727 A111 1.91072 -0.00070 0.00084 -0.00047 0.00035 1.91107 A112 1.91903 -0.00270 -0.00100 0.00295 0.00203 1.92105 A113 1.85989 -0.00000 -0.00039 -0.00083 -0.00165 1.85824 A114 1.90329 -0.00061 -0.00005 -0.00267 -0.00257 1.90071 A115 1.95804 0.00182 0.00237 -0.01495 -0.01237 1.94567 A116 1.91252 0.00046 -0.00193 0.00915 0.00716 1.91969 A117 1.90985 0.00096 0.00099 0.00624 0.00730 1.91715 A118 2.03078 0.00010 0.00029 -0.00118 -0.00074 2.03004 A119 1.95915 0.00128 0.00151 -0.00154 0.00012 1.95927 A120 1.97604 -0.00017 -0.00166 -0.00085 -0.00260 1.97343 A121 1.75150 0.00013 -0.00003 0.00544 0.00501 1.75651 A122 1.85985 -0.00024 -0.00018 0.00102 0.00090 1.86075 A123 1.86693 -0.00123 0.00025 -0.00232 -0.00201 1.86492 A124 1.91840 0.00139 0.00030 0.00789 0.00831 1.92671 A125 1.90181 0.00059 0.00057 -0.00533 -0.00471 1.89710 A126 1.91907 -0.00061 -0.00090 -0.00011 -0.00114 1.91793 A127 1.79672 -0.00161 0.00083 0.00126 0.00165 1.79837 A128 1.97393 0.00067 -0.00025 0.00115 0.00103 1.97497 A129 1.94985 -0.00042 -0.00039 -0.00491 -0.00511 1.94474 A130 2.12596 -0.00055 0.00005 -0.00306 -0.00303 2.12294 A131 2.13188 -0.00114 -0.00183 0.00610 0.00425 2.13613 A132 2.02534 0.00169 0.00181 -0.00304 -0.00124 2.02411 A133 2.13648 0.00010 0.00012 -0.00002 0.00007 2.13655 A134 2.12977 -0.00097 0.00071 -0.00244 -0.00177 2.12800 A135 2.01687 0.00087 -0.00085 0.00264 0.00175 2.01863 A136 2.07843 0.00025 0.00250 -0.00510 -0.00258 2.07585 A137 2.14457 -0.00055 -0.00311 0.00708 0.00398 2.14855 A138 2.06018 0.00029 0.00059 -0.00198 -0.00140 2.05879 A139 2.24312 0.00108 0.00157 -0.00486 -0.00330 2.23982 A140 1.84213 -0.00181 -0.00142 0.00142 -0.00002 1.84212 A141 2.19793 0.00073 -0.00016 0.00344 0.00327 2.20120 A142 2.31816 -0.00098 -0.00171 0.00317 0.00146 2.31962 A143 1.92659 0.00170 0.00133 -0.00084 0.00048 1.92707 A144 2.03817 -0.00072 0.00042 -0.00226 -0.00184 2.03632 A145 1.97133 0.00271 0.00106 0.00037 0.00143 1.97276 A146 2.11514 -0.00128 0.00052 -0.00194 -0.00143 2.11372 A147 2.19668 -0.00143 -0.00158 0.00161 0.00002 2.19671 A148 2.24540 0.00010 0.00065 -0.00153 -0.00088 2.24452 A149 2.01875 0.00001 -0.00053 0.00139 0.00087 2.01962 A150 2.01904 -0.00011 -0.00013 0.00013 0.00001 2.01905 D1 3.01486 -0.00017 0.00235 -0.00546 -0.00310 3.01175 D2 0.93283 0.00014 0.00196 -0.00379 -0.00183 0.93100 D3 -1.16441 0.00000 0.00200 -0.00480 -0.00280 -1.16721 D4 3.04615 -0.00466 -0.00332 0.06196 0.05865 3.10480 D5 1.14720 -0.00184 -0.00503 0.06140 0.05637 1.20357 D6 -1.06766 -0.00260 -0.00498 0.06692 0.06194 -1.00572 D7 -0.71330 -0.00125 -0.00760 0.02427 0.01667 -0.69662 D8 1.16672 -0.00244 -0.00973 0.02427 0.01452 1.18124 D9 -2.81783 -0.00147 -0.00886 0.02659 0.01775 -2.80008 D10 -0.96610 -0.00196 -0.00217 0.01317 0.01100 -0.95510 D11 -2.85472 0.00366 -0.00237 0.01844 0.01605 -2.83867 D12 1.15550 0.00022 -0.00156 0.00871 0.00716 1.16266 D13 -2.90899 0.00136 0.01621 -0.09663 -0.08043 -2.98941 D14 1.51403 -0.00080 0.01504 -0.09907 -0.08402 1.43001 D15 -0.70263 -0.00407 0.01541 -0.10335 -0.08794 -0.79057 D16 2.38227 -0.01080 0.00720 -0.06962 -0.06241 2.31986 D17 -2.00585 -0.00564 0.00966 -0.07085 -0.06118 -2.06703 D18 0.23573 -0.00285 0.00830 -0.06068 -0.05239 0.18334 D19 -1.28766 -0.00092 -0.01236 0.07630 0.06395 -1.22371 D20 3.12960 0.00467 -0.01265 0.07412 0.06149 -3.09210 D21 0.88005 0.00151 -0.01205 0.07129 0.05923 0.93929 D22 3.04045 0.00038 0.00738 -0.00139 0.00599 3.04644 D23 -1.39170 0.00029 0.00719 -0.00214 0.00506 -1.38664 D24 0.82411 -0.00029 0.00596 -0.00234 0.00362 0.82772 D25 -1.62044 -0.00089 0.00307 -0.00210 0.00097 -1.61947 D26 2.81877 0.00015 0.00401 -0.00003 0.00399 2.82276 D27 0.58616 0.00034 0.00456 0.00046 0.00502 0.59118 D28 2.77982 0.00002 -0.00275 0.00636 0.00360 2.78342 D29 -1.66542 0.00007 -0.00269 0.00616 0.00347 -1.66195 D30 0.57039 -0.00003 -0.00242 0.00535 0.00293 0.57332 D31 -2.04621 -0.00002 0.00540 0.03307 0.03847 -2.00774 D32 2.13793 -0.00074 0.00561 0.03629 0.04189 2.17982 D33 0.12179 -0.00141 0.00638 0.03272 0.03911 0.16089 D34 -2.66382 0.00237 -0.00551 0.02167 0.01617 -2.64765 D35 -0.53781 -0.00124 -0.00592 0.02194 0.01601 -0.52179 D36 1.54956 0.00113 -0.00550 0.01835 0.01285 1.56241 D37 -1.54652 -0.00046 -0.01473 0.04171 0.02676 -1.51975 D38 2.77992 0.00041 -0.01615 0.03895 0.02302 2.80295 D39 0.63744 0.00094 -0.01546 0.04861 0.03313 0.67057 D40 -1.27690 -0.00088 -0.02739 0.07689 0.04950 -1.22740 D41 0.94688 -0.00028 -0.02990 0.07935 0.04946 0.99634 D42 2.97865 -0.00072 -0.02803 0.07864 0.05060 3.02925 D43 1.10989 -0.00066 0.00576 -0.03243 -0.02652 1.08337 D44 3.11348 0.00052 0.00703 -0.02725 -0.02039 3.09309 D45 -1.05369 -0.00026 0.00724 -0.03210 -0.02485 -1.07855 D46 -2.64139 -0.00225 -0.01512 0.06962 0.05459 -2.58680 D47 -0.51231 0.00073 -0.01537 0.06870 0.05354 -0.45877 D48 1.55692 0.00035 -0.01532 0.07265 0.05736 1.61428 D49 2.24833 -0.00036 0.01967 -0.08501 -0.06539 2.18294 D50 0.12232 -0.00101 0.01761 -0.06813 -0.05061 0.07172 D51 -1.93754 -0.00182 0.01668 -0.07364 -0.05696 -1.99450 D52 -1.44934 -0.00003 0.01653 -0.02765 -0.01111 -1.46045 D53 2.71169 0.00010 0.01697 -0.02735 -0.01036 2.70133 D54 0.67174 -0.00006 0.01618 -0.02527 -0.00907 0.66267 D55 1.72917 0.00004 -0.00466 0.01154 0.00686 1.73603 D56 -0.39299 0.00017 -0.00422 0.01185 0.00761 -0.38538 D57 -2.43294 0.00001 -0.00501 0.01392 0.00890 -2.42404 D58 0.00658 -0.00006 -0.00888 0.01566 0.00680 0.01338 D59 -3.13526 0.00022 -0.01080 0.02174 0.01098 -3.12427 D60 3.11137 -0.00015 0.01230 -0.02341 -0.01115 3.10022 D61 -0.03046 0.00013 0.01038 -0.01734 -0.00697 -0.03743 D62 1.36868 0.00017 0.00255 -0.00224 0.00031 1.36900 D63 -2.78360 0.00008 0.00189 -0.00162 0.00027 -2.78332 D64 -0.74499 0.00020 0.00221 -0.00148 0.00073 -0.74425 D65 -1.65627 0.00009 0.00194 -0.00012 0.00182 -1.65445 D66 0.47463 0.00000 0.00128 0.00051 0.00178 0.47641 D67 2.51324 0.00013 0.00160 0.00065 0.00224 2.51548 D68 0.05435 -0.00028 -0.00288 0.00640 0.00352 0.05787 D69 -3.09907 0.00024 -0.00459 0.02322 0.01863 -3.08044 D70 3.07920 -0.00023 -0.00234 0.00440 0.00205 3.08124 D71 -0.07422 0.00030 -0.00406 0.02121 0.01716 -0.05706 D72 0.06343 -0.00048 0.00433 -0.02857 -0.02424 0.03919 D73 -3.08063 -0.00060 0.00159 -0.02332 -0.02173 -3.10236 D74 -3.11612 0.00018 -0.00492 0.01782 0.01290 -3.10322 D75 0.02301 0.00006 -0.00766 0.02307 0.01541 0.03842 D76 2.75236 0.00041 -0.01728 0.06755 0.05016 2.80252 D77 0.73593 0.00094 -0.01495 0.05659 0.04174 0.77767 D78 -1.41900 -0.00130 -0.01749 0.06478 0.04730 -1.37170 D79 -0.41265 0.00028 -0.01387 0.04814 0.03416 -0.37848 D80 -2.42908 0.00082 -0.01154 0.03718 0.02574 -2.40333 D81 1.69917 -0.00143 -0.01408 0.04537 0.03130 1.73048 D82 -0.02915 0.00002 0.00437 -0.01600 -0.01163 -0.04078 D83 3.11247 0.00059 0.00544 -0.00754 -0.00211 3.11035 D84 3.13217 0.00022 0.00149 0.00014 0.00164 3.13382 D85 -0.00939 0.00079 0.00256 0.00860 0.01116 0.00177 D86 -3.11791 -0.00068 -0.00471 0.00844 0.00374 -3.11417 D87 0.01575 0.00010 -0.00139 0.01498 0.01358 0.02933 D88 0.00450 -0.00070 -0.00192 -0.00768 -0.00959 -0.00509 D89 3.13816 0.00008 0.00141 -0.00114 0.00026 3.13842 D90 -3.12404 0.00003 -0.00067 -0.00089 -0.00158 -3.12562 D91 -0.00869 0.00023 0.00133 0.00259 0.00391 -0.00478 D92 0.00251 0.00029 0.00038 0.00319 0.00357 0.00607 D93 -3.13071 -0.00053 -0.00312 -0.00369 -0.00683 -3.13754 D94 3.11180 0.00007 -0.00159 0.01064 0.00909 3.12089 D95 -0.02744 0.00018 0.00106 0.00563 0.00670 -0.02074 D96 0.00547 -0.00018 -0.00160 0.00342 0.00183 0.00730 D97 -3.13766 0.00022 0.00209 -0.00298 -0.00089 -3.13855 D98 3.13116 0.00066 0.00078 0.01401 0.01479 -3.13724 D99 -0.01047 -0.00002 -0.00050 0.00394 0.00344 -0.00703 D100 0.01366 0.00007 0.00124 -0.00808 -0.00684 0.00682 D101 -3.12639 -0.00033 -0.00245 -0.00168 -0.00412 -3.13052 D102 -0.66521 -0.00223 0.00213 -0.01612 -0.01398 -0.67919 D103 -2.87328 0.00016 0.00777 -0.02071 -0.01293 -2.88621 D104 1.34874 -0.00114 0.00308 -0.01554 -0.01245 1.33628 D105 1.41981 -0.00171 0.00329 -0.01327 -0.00998 1.40983 D106 -0.78825 0.00068 0.00893 -0.01786 -0.00894 -0.79719 D107 -2.84942 -0.00061 0.00424 -0.01269 -0.00846 -2.85788 D108 -2.72276 -0.00170 0.00205 -0.01235 -0.01030 -2.73306 D109 1.35236 0.00070 0.00768 -0.01694 -0.00925 1.34311 D110 -0.70881 -0.00060 0.00299 -0.01177 -0.00877 -0.71759 D111 -2.78044 -0.00322 -0.01273 0.00113 -0.01160 -2.79204 D112 -0.74850 -0.00147 -0.01135 -0.00665 -0.01799 -0.76649 D113 1.35113 -0.00100 -0.01273 -0.00062 -0.01334 1.33779 D114 1.39336 -0.00224 -0.01066 -0.00545 -0.01612 1.37724 D115 -2.85788 -0.00048 -0.00928 -0.01323 -0.02251 -2.88039 D116 -0.75826 -0.00002 -0.01065 -0.00720 -0.01786 -0.77611 D117 -0.73032 -0.00216 -0.01193 -0.00036 -0.01228 -0.74260 D118 1.30163 -0.00041 -0.01055 -0.00814 -0.01867 1.28295 D119 -2.88194 0.00006 -0.01192 -0.00211 -0.01402 -2.89596 D120 -0.93061 -0.00001 0.00165 -0.00543 -0.00379 -0.93440 D121 -3.02825 0.00015 0.00109 -0.00386 -0.00278 -3.03103 D122 1.16343 0.00016 0.00104 -0.00371 -0.00268 1.16075 D123 1.08995 0.00036 0.00033 0.00025 0.00058 1.09053 D124 -1.00769 0.00053 -0.00023 0.00181 0.00159 -1.00610 D125 -3.09920 0.00053 -0.00028 0.00196 0.00169 -3.09751 D126 -3.06730 -0.00054 0.00195 -0.00657 -0.00462 -3.07193 D127 1.11824 -0.00037 0.00139 -0.00501 -0.00361 1.11463 D128 -0.97327 -0.00037 0.00134 -0.00486 -0.00352 -0.97678 D129 1.00670 0.00050 -0.00330 0.00509 0.00178 1.00848 D130 3.09373 0.00060 -0.00265 0.00577 0.00312 3.09685 D131 -1.10746 0.00064 -0.00318 0.00569 0.00250 -1.10496 D132 -0.98346 -0.00022 -0.00256 0.00449 0.00194 -0.98152 D133 1.10357 -0.00012 -0.00190 0.00517 0.00328 1.10684 D134 -3.09762 -0.00008 -0.00244 0.00509 0.00265 -3.09496 D135 -3.11087 -0.00048 -0.00560 0.00947 0.00386 -3.10701 D136 -1.02384 -0.00038 -0.00495 0.01015 0.00520 -1.01864 D137 1.05816 -0.00034 -0.00549 0.01007 0.00458 1.06273 D138 -0.67901 0.00038 0.01244 -0.03470 -0.02226 -0.70127 D139 2.46282 0.00010 0.01430 -0.04079 -0.02647 2.43635 D140 1.55798 -0.00045 0.00765 -0.03136 -0.02371 1.53427 D141 -1.58338 -0.00072 0.00951 -0.03746 -0.02793 -1.61130 D142 -2.67973 0.00027 0.01143 -0.03658 -0.02517 -2.70490 D143 0.46211 -0.00001 0.01329 -0.04267 -0.02939 0.43272 D144 3.07826 0.00011 -0.00169 0.00801 0.00632 3.08458 D145 0.97509 -0.00008 -0.00138 0.00689 0.00551 0.98061 D146 -1.10530 -0.00011 -0.00155 0.00704 0.00549 -1.09981 D147 -1.11726 0.00023 -0.00107 0.00785 0.00677 -1.11049 D148 3.06276 0.00004 -0.00076 0.00673 0.00597 3.06872 D149 0.98237 0.00000 -0.00093 0.00687 0.00594 0.98831 D150 0.97931 0.00013 -0.00109 0.00710 0.00601 0.98531 D151 -1.12386 -0.00005 -0.00078 0.00598 0.00520 -1.11866 D152 3.07893 -0.00009 -0.00095 0.00612 0.00517 3.08411 D153 -3.03801 0.00016 -0.00148 0.04753 0.04605 -2.99195 D154 -0.97105 0.00007 -0.00082 0.04393 0.04311 -0.92794 D155 1.08240 0.00004 0.00035 0.04060 0.04095 1.12334 D156 -0.92234 0.00021 -0.00157 0.04669 0.04512 -0.87722 D157 1.14461 0.00012 -0.00091 0.04309 0.04218 1.18679 D158 -3.08512 0.00009 0.00026 0.03976 0.04002 -3.04511 D159 1.14274 0.00016 -0.00150 0.04559 0.04410 1.18684 D160 -3.07350 0.00007 -0.00084 0.04199 0.04116 -3.03234 D161 -1.02005 0.00004 0.00034 0.03866 0.03899 -0.98105 D162 0.83934 -0.00463 -0.00382 0.01148 0.00782 0.84717 D163 2.90578 -0.00526 -0.00347 0.00292 -0.00069 2.90510 D164 -1.25236 -0.00250 -0.00198 0.00723 0.00524 -1.24713 D165 -1.26442 0.00011 -0.00160 0.01043 0.00899 -1.25544 D166 0.80202 -0.00052 -0.00124 0.00188 0.00048 0.80249 D167 2.92705 0.00224 0.00024 0.00619 0.00641 2.93346 D168 2.90754 -0.00199 -0.00325 0.01320 0.01011 2.91766 D169 -1.30920 -0.00262 -0.00290 0.00465 0.00161 -1.30760 D170 0.81583 0.00014 -0.00141 0.00896 0.00753 0.82337 D171 0.70370 0.00001 0.01289 -0.04979 -0.03691 0.66679 D172 -2.42612 -0.00052 0.01460 -0.06655 -0.05195 -2.47807 D173 -1.38180 0.00040 0.01368 -0.04916 -0.03548 -1.41728 D174 1.77157 -0.00014 0.01539 -0.06592 -0.05053 1.72104 D175 2.84264 0.00013 0.01047 -0.04086 -0.03040 2.81224 D176 -0.28718 -0.00040 0.01218 -0.05762 -0.04544 -0.33262 D177 2.79907 0.00119 0.00828 -0.03911 -0.03090 2.76817 D178 0.68130 -0.00053 0.00630 -0.04037 -0.03413 0.64717 D179 -1.26186 0.00083 0.00610 -0.04028 -0.03419 -1.29606 D180 -1.45194 -0.00202 0.00618 -0.03153 -0.02538 -1.47733 D181 2.71348 -0.00374 0.00420 -0.03279 -0.02862 2.68486 D182 0.77031 -0.00238 0.00400 -0.03271 -0.02868 0.74163 D183 0.70249 0.00048 0.00869 -0.04121 -0.03249 0.67000 D184 -1.41527 -0.00123 0.00671 -0.04247 -0.03573 -1.45100 D185 2.92475 0.00013 0.00651 -0.04238 -0.03579 2.88896 D186 -1.70860 0.00011 -0.01430 0.04226 0.02798 -1.68062 D187 0.31553 0.00056 -0.01311 0.04020 0.02703 0.34256 D188 2.42245 -0.00062 -0.01319 0.03568 0.02245 2.44490 D189 2.47350 0.00237 -0.01421 0.04790 0.03369 2.50719 D190 -1.78556 0.00282 -0.01303 0.04584 0.03274 -1.75281 D191 0.32137 0.00164 -0.01310 0.04132 0.02816 0.34953 D192 0.34694 -0.00011 -0.01406 0.04190 0.02782 0.37476 D193 2.37107 0.00035 -0.01288 0.03985 0.02688 2.39794 D194 -1.80520 -0.00084 -0.01295 0.03533 0.02229 -1.78290 D195 -0.71796 0.00049 0.00394 0.00546 0.00937 -0.70859 D196 -2.75393 -0.00055 0.00295 -0.00190 0.00109 -2.75284 D197 1.40593 -0.00015 0.00294 -0.00150 0.00149 1.40742 D198 1.45005 0.00132 0.00501 0.00665 0.01166 1.46171 D199 -0.58592 0.00028 0.00402 -0.00070 0.00339 -0.58253 D200 -2.70924 0.00069 0.00401 -0.00031 0.00378 -2.70546 D201 -2.89547 0.00073 0.00488 0.00920 0.01400 -2.88147 D202 1.35175 -0.00031 0.00389 0.00185 0.00572 1.35747 D203 -0.77158 0.00009 0.00388 0.00224 0.00612 -0.76546 D204 0.00414 0.00021 0.00438 -0.01038 -0.00599 -0.00185 D205 -3.10990 -0.00003 0.00226 -0.01406 -0.01178 -3.12168 D206 -3.13990 0.00009 0.00168 -0.00519 -0.00351 3.13978 D207 0.02925 -0.00015 -0.00044 -0.00886 -0.00930 0.01995 D208 0.01142 -0.00065 -0.00246 -0.00715 -0.00962 0.00181 D209 3.13146 -0.00049 -0.00084 -0.00420 -0.00507 3.12639 D210 -3.13014 -0.00010 -0.00143 0.00102 -0.00038 -3.13052 D211 -0.01010 0.00006 0.00020 0.00397 0.00417 -0.00593 Item Value Threshold Converged? Maximum Force 0.013141 0.002500 NO RMS Force 0.001805 0.001667 NO Maximum Displacement 0.555574 0.010000 NO RMS Displacement 0.100441 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H36N7O16P3S)] Deg. of freedom 246 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -12.200869 -1.623420 -1.978932 2 15 0 0.784500 4.074353 -0.601620 3 15 0 3.391279 3.175708 -0.819441 4 15 0 8.090002 -1.785136 -0.023563 5 8 0 2.058250 3.229716 0.102262 6 8 0 -0.379755 3.929297 0.454007 7 8 0 4.317469 2.149050 -0.038405 8 8 0 6.532910 -2.147925 0.160934 9 8 0 0.353570 3.128178 -1.817203 10 8 0 4.128399 4.572242 -0.558474 11 8 0 8.783710 -2.740844 1.069088 12 8 0 8.444244 -2.517058 -1.411756 13 8 0 -1.430505 0.554151 2.637201 14 8 0 4.460094 -3.512133 -0.874154 15 8 0 3.964152 -0.397873 0.870431 16 8 0 1.205291 5.455158 -0.914665 17 8 0 3.062638 2.844578 -2.236004 18 8 0 8.426089 -0.344013 0.055377 19 8 0 -3.536575 -0.776091 1.306877 20 8 0 -8.894762 -0.362861 1.233179 21 7 0 -4.920033 0.831306 2.094389 22 7 0 -8.303191 -1.175688 -0.805684 23 7 0 -2.298179 -3.028746 0.226968 24 7 0 2.150525 -1.811115 0.688404 25 7 0 0.031575 -1.212288 1.136847 26 7 0 -0.643934 -4.429169 -0.601084 27 7 0 1.711585 -3.934266 -0.463120 28 6 0 -2.105604 2.177437 0.861521 29 6 0 -2.503900 1.281394 2.101664 30 6 0 -10.628966 -0.746045 -1.568515 31 6 0 -0.713966 2.736611 1.228923 32 6 0 -9.602066 -1.776219 -1.080159 33 6 0 -6.145008 0.067129 1.885017 34 6 0 4.983442 1.085536 -0.760628 35 6 0 -6.676040 0.162065 0.446090 36 6 0 -2.032893 1.373553 -0.448572 37 6 0 -3.113903 3.331666 0.712759 38 6 0 3.612770 -1.752368 0.677558 39 6 0 5.190227 -0.095939 0.179695 40 6 0 4.258767 -2.155262 -0.670231 41 6 0 5.582717 -1.374282 -0.595489 42 6 0 -3.689281 0.347619 1.793742 43 6 0 -8.059196 -0.476482 0.342192 44 6 0 -0.997624 -3.288796 0.037212 45 6 0 1.343826 -2.814201 0.184424 46 6 0 0.036610 -2.423694 0.474295 47 6 0 1.297577 -0.882115 1.250285 48 6 0 0.650679 -4.676631 -0.811316 49 1 0 -12.940686 -0.515664 -2.196155 50 1 0 1.148996 2.948926 -2.381767 51 1 0 3.618324 5.302249 -0.960480 52 1 0 8.893280 -2.275098 1.914605 53 1 0 9.241519 -2.131106 -1.811163 54 1 0 -1.148197 -0.168764 2.025726 55 1 0 3.562853 -3.927187 -0.861582 56 1 0 -4.985669 1.742490 2.524622 57 1 0 -7.597184 -1.191244 -1.527063 58 1 0 -2.961260 -3.720657 -0.088474 59 1 0 -2.629356 -2.172043 0.671254 60 1 0 -2.813153 1.972599 2.897978 61 1 0 -10.809346 -0.018313 -0.774478 62 1 0 -10.252148 -0.229300 -2.456208 63 1 0 -0.690581 3.075302 2.265752 64 1 0 0.063558 1.982582 1.099464 65 1 0 -9.457771 -2.560581 -1.830215 66 1 0 -9.961827 -2.244901 -0.160614 67 1 0 -6.906817 0.433089 2.575868 68 1 0 -5.936830 -0.976478 2.134727 69 1 0 4.377135 0.804420 -1.626361 70 1 0 5.958488 1.446506 -1.100505 71 1 0 -6.777057 1.218727 0.162732 72 1 0 -5.959021 -0.293302 -0.246098 73 1 0 -3.163956 3.947242 1.620477 74 1 0 -1.375525 0.505275 -0.346275 75 1 0 -1.647669 1.998835 -1.258994 76 1 0 -3.024655 1.010943 -0.739751 77 1 0 -2.829035 3.988577 -0.112697 78 1 0 -4.116437 2.946206 0.498546 79 1 0 4.007554 -2.392028 1.479237 80 1 0 5.962219 0.143234 0.916356 81 1 0 3.652982 -1.683375 -1.464393 82 1 0 5.981435 -1.167165 -1.593106 83 1 0 1.678568 0.011274 1.722568 84 1 0 0.875264 -5.605105 -1.330667 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0826823 0.0209554 0.0179198 808 basis functions, 1584 primitive gaussians, 808 cartesian basis functions 200 alpha electrons 200 beta electrons nuclear repulsion energy 7655.0178375217 Hartrees. NAtoms= 84 NActive= 84 NUniq= 84 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) (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) (A) (A) (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= 9.98D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -3831.29749614 A.U. after 12 cycles Convg = 0.8652D-08 -V/T = 2.0071 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.066834735 RMS 0.007685544 Step number 63 out of a maximum of 457 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 3.36D-01 RLast= 3.99D-01 DXMaxT set to 7.07D-01 Eigenvalues --- 0.00184 0.00216 0.00238 0.00251 0.00273 Eigenvalues --- 0.00316 0.00346 0.00369 0.00510 0.00620 Eigenvalues --- 0.00651 0.00798 0.00885 0.00961 0.01218 Eigenvalues --- 0.01501 0.01703 0.01794 0.01864 0.01968 Eigenvalues --- 0.02020 0.02112 0.02189 0.02222 0.02240 Eigenvalues --- 0.02346 0.02398 0.02405 0.02458 0.02552 Eigenvalues --- 0.02652 0.02810 0.02827 0.02874 0.02953 Eigenvalues --- 0.03028 0.03152 0.03254 0.03401 0.03589 Eigenvalues --- 0.03793 0.04202 0.04449 0.04468 0.04495 Eigenvalues --- 0.04512 0.04575 0.04732 0.04979 0.05065 Eigenvalues --- 0.05104 0.05162 0.05210 0.05289 0.05366 Eigenvalues --- 0.05406 0.05425 0.05427 0.05478 0.05506 Eigenvalues --- 0.05525 0.05533 0.05571 0.05627 0.05644 Eigenvalues --- 0.05675 0.05738 0.05780 0.05833 0.05997 Eigenvalues --- 0.06145 0.06458 0.06766 0.06890 0.07221 Eigenvalues --- 0.07487 0.08516 0.08850 0.09177 0.09407 Eigenvalues --- 0.09796 0.09889 0.10314 0.10886 0.11738 Eigenvalues --- 0.11781 0.12262 0.12649 0.12946 0.12994 Eigenvalues --- 0.13278 0.13545 0.13674 0.13769 0.14097 Eigenvalues --- 0.14298 0.14346 0.14808 0.15220 0.15434 Eigenvalues --- 0.15744 0.15789 0.15908 0.15936 0.15970 Eigenvalues --- 0.15983 0.15998 0.16002 0.16017 0.16027 Eigenvalues --- 0.16046 0.16080 0.16090 0.16115 0.16153 Eigenvalues --- 0.16180 0.16295 0.16516 0.16606 0.16811 Eigenvalues --- 0.17418 0.17869 0.18157 0.18325 0.18937 Eigenvalues --- 0.19746 0.20072 0.20741 0.21034 0.21559 Eigenvalues --- 0.21722 0.21855 0.21979 0.21996 0.22073 Eigenvalues --- 0.22199 0.22299 0.22551 0.22690 0.22806 Eigenvalues --- 0.23142 0.23613 0.24033 0.24139 0.24652 Eigenvalues --- 0.24894 0.24973 0.25185 0.25337 0.25404 Eigenvalues --- 0.25620 0.25767 0.26014 0.26056 0.26300 Eigenvalues --- 0.26419 0.26715 0.26987 0.27490 0.27827 Eigenvalues --- 0.27999 0.28077 0.28892 0.30303 0.30846 Eigenvalues --- 0.33866 0.33952 0.34027 0.34125 0.34131 Eigenvalues --- 0.34220 0.34237 0.34284 0.34300 0.34331 Eigenvalues --- 0.34373 0.34437 0.34474 0.34488 0.34522 Eigenvalues --- 0.34563 0.34594 0.34636 0.34678 0.34781 Eigenvalues --- 0.34977 0.35261 0.35675 0.36389 0.36934 Eigenvalues --- 0.38267 0.38805 0.39475 0.40054 0.41186 Eigenvalues --- 0.41317 0.43538 0.43844 0.44326 0.45238 Eigenvalues --- 0.46529 0.47627 0.48349 0.49348 0.50276 Eigenvalues --- 0.50788 0.51499 0.51596 0.52265 0.52797 Eigenvalues --- 0.53293 0.54327 0.54827 0.55759 0.57399 Eigenvalues --- 0.58884 0.61034 0.61118 0.61833 0.63229 Eigenvalues --- 0.63990 0.65020 0.66347 0.66965 0.70129 Eigenvalues --- 0.70974 0.76640 0.76957 0.77180 0.78902 Eigenvalues --- 0.86040 0.89594 0.93459 0.94089 0.94450 Eigenvalues --- 0.95653 0.97724 0.98964 0.99207 0.99991 Eigenvalues --- 1.00670 1.01097 1.02342 1.43200 2.26293 Eigenvalues --- 18.903081000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.56006 0.15887 0.28107 Cosine: 0.866 > 0.840 Length: 1.263 GDIIS step was calculated using 3 of the last 62 vectors. Iteration 1 RMS(Cart)= 0.18679286 RMS(Int)= 0.00229909 Iteration 2 RMS(Cart)= 0.00941603 RMS(Int)= 0.00007791 Iteration 3 RMS(Cart)= 0.00003425 RMS(Int)= 0.00007764 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007764 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.48915 0.00017 0.00042 0.00049 0.00091 3.49006 R2 2.55053 -0.00010 -0.00011 -0.00010 -0.00021 2.55032 R3 3.17974 0.00104 -0.00044 -0.00358 -0.00402 3.17573 R4 2.98246 0.00325 0.00016 -0.00832 -0.00816 2.97430 R5 3.02273 0.00009 -0.00108 0.00092 -0.00016 3.02257 R6 2.79123 0.00158 -0.00125 0.00496 0.00371 2.79493 R7 3.06428 0.01139 0.00042 0.01306 0.01347 3.07775 R8 3.00096 0.00439 0.00044 -0.00542 -0.00498 2.99599 R9 3.02460 -0.00133 0.00180 -0.00642 -0.00461 3.01999 R10 2.81836 -0.00048 -0.00016 0.00007 -0.00009 2.81826 R11 3.04134 -0.00089 -0.00220 0.00016 -0.00204 3.03930 R12 3.04034 -0.00074 -0.00155 -0.00156 -0.00311 3.03723 R13 3.04022 0.00000 -0.00076 -0.00004 -0.00080 3.03941 R14 2.80038 -0.00007 0.00008 -0.00057 -0.00049 2.79989 R15 2.76100 -0.00151 -0.00113 0.00117 0.00004 2.76104 R16 2.73599 0.00762 0.00053 -0.00504 -0.00451 2.73147 R17 2.72118 0.00038 -0.00071 0.00013 -0.00058 2.72060 R18 1.87413 -0.00197 -0.00102 -0.00078 -0.00180 1.87233 R19 1.84642 0.00147 -0.00136 0.00434 0.00298 1.84941 R20 1.83588 0.00027 -0.00010 0.00025 0.00014 1.83602 R21 1.83618 0.00031 -0.00005 0.00024 0.00018 1.83636 R22 2.65091 -0.00211 0.00042 0.00269 0.00311 2.65402 R23 1.86711 0.00063 -0.00091 -0.00017 -0.00108 1.86603 R24 2.62067 0.00012 0.00051 0.00201 0.00253 2.62320 R25 1.86832 -0.00051 -0.00104 -0.00088 -0.00192 1.86640 R26 2.66935 0.01379 0.00076 -0.00494 -0.00414 2.66522 R27 2.71986 0.00767 -0.00211 0.00306 0.00104 2.72090 R28 2.33217 -0.00376 -0.00123 0.00207 0.00083 2.33300 R29 2.31824 0.00001 0.00007 0.00068 0.00075 2.31899 R30 2.75691 0.00014 -0.00032 0.00032 -0.00001 2.75690 R31 2.56272 0.00029 0.00181 -0.00037 0.00144 2.56415 R32 1.90821 0.00018 0.00035 -0.00113 -0.00078 1.90743 R33 2.75346 0.00010 -0.00001 -0.00022 -0.00023 2.75323 R34 2.58143 -0.00004 -0.00010 -0.00066 -0.00076 2.58066 R35 1.90766 0.00041 0.00021 0.00030 0.00050 1.90817 R36 2.53186 -0.00289 0.00237 -0.00283 -0.00046 2.53141 R37 1.90658 0.00053 -0.00028 0.00137 0.00109 1.90767 R38 1.92808 -0.00124 -0.00183 0.00080 -0.00103 1.92705 R39 2.76555 -0.00482 -0.00192 -0.00309 -0.00501 2.76053 R40 2.61230 -0.00210 0.00063 -0.00275 -0.00217 2.61012 R41 2.60910 -0.00427 -0.00010 -0.00537 -0.00545 2.60365 R42 2.60926 0.00372 -0.00118 0.00494 0.00379 2.61305 R43 2.48170 0.00441 -0.00066 -0.00082 -0.00141 2.48028 R44 2.55845 0.00023 -0.00160 0.00311 0.00149 2.55994 R45 2.52224 -0.00250 0.00105 -0.00061 0.00044 2.52268 R46 2.54174 0.00061 0.00017 -0.00016 0.00002 2.54176 R47 2.53383 -0.00181 0.00008 0.00036 0.00045 2.53429 R48 2.98761 -0.00098 0.00222 -0.01677 -0.01456 2.97305 R49 2.91797 0.00254 0.00020 0.00470 0.00489 2.92287 R50 2.90788 0.00042 -0.00063 0.00210 0.00147 2.90935 R51 2.90984 0.00025 -0.00034 0.00246 0.00213 2.91196 R52 2.91035 -0.00051 -0.00045 0.00300 0.00254 2.91290 R53 2.07656 0.00004 -0.00022 0.00229 0.00207 2.07863 R54 2.89953 -0.00022 -0.00004 -0.00210 -0.00215 2.89738 R55 2.06372 -0.00002 0.00004 -0.00051 -0.00048 2.06324 R56 2.06752 0.00011 -0.00001 0.00076 0.00075 2.06826 R57 2.06168 0.00080 0.00053 0.00305 0.00359 2.06527 R58 2.06133 -0.00128 -0.00058 -0.00325 -0.00382 2.05750 R59 2.06891 0.00001 0.00004 0.00005 0.00009 2.06899 R60 2.06548 0.00015 -0.00003 0.00109 0.00106 2.06653 R61 2.90399 -0.00046 0.00225 -0.00879 -0.00654 2.89745 R62 2.06279 -0.00000 -0.00003 0.00035 0.00031 2.06311 R63 2.06561 0.00017 0.00017 -0.00050 -0.00033 2.06528 R64 2.88011 0.00343 -0.00085 -0.00052 -0.00137 2.87874 R65 2.06675 0.00001 -0.00007 0.00087 0.00080 2.06755 R66 2.06710 0.00039 0.00013 0.00188 0.00201 2.06911 R67 2.88557 0.00049 -0.00037 0.00230 0.00194 2.88751 R68 2.07615 -0.00014 -0.00087 0.00106 0.00019 2.07634 R69 2.07061 -0.00021 -0.00017 -0.00081 -0.00098 2.06963 R70 2.06707 0.00001 0.00101 -0.00237 -0.00136 2.06571 R71 2.06677 -0.00090 0.00002 -0.00312 -0.00311 2.06367 R72 2.06997 -0.00030 0.00039 -0.00199 -0.00160 2.06838 R73 2.07473 -0.00012 -0.00014 -0.00106 -0.00120 2.07353 R74 2.06496 0.00014 -0.00044 0.00364 0.00320 2.06816 R75 2.06969 0.00016 0.00016 0.00066 0.00082 2.07051 R76 2.92522 -0.00481 -0.00269 -0.00115 -0.00391 2.92130 R77 2.07673 -0.00016 0.00043 -0.00181 -0.00138 2.07535 R78 2.92091 -0.00225 0.00141 0.00216 0.00358 2.92449 R79 2.06650 -0.00069 0.00091 -0.00510 -0.00420 2.06231 R80 2.90819 -0.01321 0.00048 -0.00243 -0.00202 2.90617 R81 2.08757 0.00003 -0.00031 0.00025 -0.00006 2.08751 R82 2.06760 -0.00008 -0.00025 0.00047 0.00022 2.06782 R83 2.67854 0.00255 -0.00122 -0.00488 -0.00611 2.67243 R84 2.63570 -0.00483 -0.00002 0.00191 0.00184 2.63754 R85 2.04086 -0.00033 0.00031 -0.00303 -0.00272 2.03813 R86 2.05471 0.00028 -0.00005 0.00076 0.00071 2.05542 A1 1.68345 -0.00005 -0.00028 0.00070 0.00042 1.68387 A2 1.80543 0.02582 0.00107 0.01134 0.01241 1.81785 A3 1.79765 -0.00294 0.00006 -0.00981 -0.00980 1.78785 A4 1.92012 -0.01116 0.00236 -0.00081 0.00149 1.92161 A5 1.82885 0.01594 -0.00007 0.00791 0.00787 1.83671 A6 2.02398 -0.02307 -0.00495 0.00317 -0.00179 2.02220 A7 2.05858 0.00112 0.00193 -0.01050 -0.00858 2.04999 A8 1.79408 0.04014 -0.00397 0.00082 -0.00320 1.79088 A9 1.83057 -0.03150 0.00256 0.00262 0.00519 1.83575 A10 1.94564 0.00762 0.00362 -0.01498 -0.01141 1.93423 A11 1.78779 -0.01641 -0.00076 0.00866 0.00789 1.79568 A12 2.03994 -0.00186 0.00266 -0.00860 -0.00602 2.03392 A13 2.03764 0.00222 -0.00431 0.01247 0.00817 2.04581 A14 1.77767 0.00005 -0.00008 0.00301 0.00291 1.78059 A15 1.78175 -0.00079 0.00105 -0.01123 -0.01018 1.77157 A16 2.01810 0.00074 -0.00087 0.00920 0.00830 2.02639 A17 1.79345 0.00016 0.00018 0.00022 0.00041 1.79386 A18 2.03053 -0.00011 0.00019 0.00102 0.00118 2.03171 A19 2.02467 -0.00014 -0.00028 -0.00355 -0.00382 2.02085 A20 1.98367 -0.03457 0.01167 -0.02931 -0.01764 1.96603 A21 2.21245 0.06683 0.00373 -0.00536 -0.00162 2.21082 A22 2.09189 0.00583 0.00554 0.03272 0.03826 2.13015 A23 2.04551 0.00189 0.00045 0.01576 0.01620 2.06172 A24 1.90017 -0.00144 0.00256 -0.02008 -0.01752 1.88264 A25 1.92239 -0.00105 0.00278 -0.00919 -0.00641 1.91597 A26 1.93362 0.00010 0.00121 0.00210 0.00331 1.93693 A27 1.93333 -0.00004 0.00028 0.00043 0.00071 1.93404 A28 1.94087 -0.00118 -0.01091 0.03644 0.02553 1.96639 A29 1.85160 -0.00043 -0.00195 0.00388 0.00193 1.85354 A30 1.92574 -0.00880 -0.00579 0.00720 0.00231 1.92805 A31 2.14527 -0.00050 -0.00187 0.00496 0.00322 2.14848 A32 2.07057 -0.00001 0.00110 -0.00678 -0.00555 2.06502 A33 2.06609 0.00051 0.00121 0.00173 0.00306 2.06915 A34 2.12760 0.00020 0.00070 0.00021 0.00085 2.12845 A35 2.07427 -0.00025 -0.00074 -0.00051 -0.00130 2.07297 A36 2.07538 0.00007 0.00008 0.00220 0.00223 2.07761 A37 2.04944 0.00001 0.00379 -0.00063 0.00315 2.05258 A38 2.14091 0.00005 -0.00616 0.00747 0.00130 2.14221 A39 2.09284 -0.00006 0.00177 -0.00680 -0.00504 2.08780 A40 2.22623 -0.02317 0.00785 -0.00441 0.00351 2.22974 A41 2.20591 0.02020 -0.00782 0.00086 -0.00688 2.19902 A42 1.85053 0.00295 0.00014 0.00302 0.00302 1.85356 A43 1.83228 0.00195 0.00006 -0.00897 -0.00895 1.82333 A44 2.07581 0.00007 -0.00173 0.00341 0.00163 2.07744 A45 1.94952 0.00056 0.00047 -0.00591 -0.00544 1.94408 A46 1.81899 0.00064 -0.00054 -0.00479 -0.00535 1.81364 A47 1.96455 0.00258 -0.00295 0.00339 0.00044 1.96499 A48 1.91310 -0.00334 0.00095 0.00089 0.00181 1.91490 A49 1.92748 0.00180 -0.00025 0.01439 0.01415 1.94163 A50 1.91951 -0.00191 0.00151 -0.00994 -0.00843 1.91108 A51 1.91802 0.00013 0.00127 -0.00423 -0.00294 1.91507 A52 1.98287 0.00159 -0.00097 -0.00489 -0.00580 1.97707 A53 1.92938 0.00011 -0.00266 -0.01700 -0.01959 1.90979 A54 1.83878 -0.00031 0.00041 0.00595 0.00638 1.84516 A55 1.96136 0.00112 -0.00015 0.01691 0.01671 1.97807 A56 1.85755 -0.00119 0.00164 -0.00804 -0.00651 1.85104 A57 1.88563 -0.00167 0.00214 0.00755 0.00969 1.89532 A58 1.89809 0.00002 0.00000 -0.00037 -0.00037 1.89772 A59 1.91522 0.00010 -0.00025 0.00427 0.00402 1.91924 A60 1.91484 -0.00009 -0.00032 -0.00108 -0.00140 1.91345 A61 1.90343 -0.00010 0.00059 -0.00358 -0.00299 1.90044 A62 1.92287 0.00011 0.00003 0.00183 0.00187 1.92473 A63 1.90931 -0.00003 -0.00005 -0.00105 -0.00110 1.90821 A64 1.95581 -0.01124 0.00274 -0.00374 -0.00102 1.95479 A65 1.81906 0.00049 0.00223 -0.00507 -0.00287 1.81619 A66 1.91589 0.00649 -0.00180 0.00254 0.00072 1.91662 A67 1.93677 -0.00542 -0.00106 -0.00804 -0.00909 1.92768 A68 1.94319 0.01022 -0.00123 0.00945 0.00823 1.95141 A69 1.88821 -0.00092 -0.00082 0.00416 0.00337 1.89158 A70 1.96042 -0.00015 0.00019 -0.00231 -0.00212 1.95830 A71 1.88267 0.00017 -0.00048 0.00614 0.00567 1.88834 A72 1.88774 -0.00010 0.00021 -0.00449 -0.00428 1.88346 A73 1.92962 -0.00007 0.00006 -0.00206 -0.00200 1.92761 A74 1.91280 0.00014 -0.00017 0.00184 0.00166 1.91447 A75 1.88867 0.00001 0.00019 0.00098 0.00117 1.88984 A76 1.97379 -0.00044 -0.00057 -0.00438 -0.00495 1.96885 A77 1.89606 0.00041 0.00051 0.00197 0.00248 1.89854 A78 1.88326 0.00000 -0.00018 0.00480 0.00462 1.88787 A79 1.90788 -0.00006 0.00017 -0.00027 -0.00010 1.90778 A80 1.91634 0.00012 -0.00047 0.00050 0.00004 1.91637 A81 1.88432 -0.00002 0.00059 -0.00253 -0.00195 1.88238 A82 1.90083 0.03392 -0.00503 -0.02840 -0.03342 1.86741 A83 1.90570 0.00092 0.00128 -0.00113 0.00026 1.90595 A84 1.89928 -0.02316 0.00097 0.00648 0.00740 1.90669 A85 1.94373 -0.00168 0.00088 0.01560 0.01639 1.96012 A86 1.90347 -0.01350 0.00055 0.00390 0.00435 1.90782 A87 1.91031 0.00300 0.00130 0.00330 0.00447 1.91478 A88 1.92932 0.00031 -0.00023 0.00218 0.00195 1.93127 A89 1.90995 -0.00030 -0.00075 -0.00419 -0.00495 1.90501 A90 1.91741 -0.00009 -0.00244 0.00251 0.00007 1.91748 A91 1.87692 0.00011 0.00128 0.00083 0.00211 1.87903 A92 1.95625 -0.00019 -0.00044 -0.00047 -0.00090 1.95534 A93 1.87229 0.00015 0.00274 -0.00116 0.00158 1.87386 A94 1.94277 0.00027 0.00034 0.00107 0.00141 1.94418 A95 1.92713 -0.00004 0.00102 -0.00290 -0.00187 1.92526 A96 1.93529 0.00040 -0.00043 0.00397 0.00354 1.93883 A97 1.88751 -0.00010 -0.00028 0.00152 0.00124 1.88874 A98 1.88200 -0.00030 -0.00050 -0.00252 -0.00302 1.87898 A99 1.88724 -0.00027 -0.00021 -0.00124 -0.00144 1.88580 A100 1.95008 0.00006 -0.00089 0.00376 0.00287 1.95295 A101 1.93146 -0.00005 -0.00035 0.00207 0.00172 1.93319 A102 1.93315 0.00002 0.00228 -0.00682 -0.00454 1.92861 A103 1.87483 0.00004 0.00011 0.00142 0.00152 1.87635 A104 1.89368 -0.00016 -0.00033 -0.00154 -0.00187 1.89182 A105 1.87807 0.00009 -0.00090 0.00121 0.00031 1.87838 A106 1.86088 0.01759 -0.00211 0.00221 -0.00009 1.86078 A107 1.83864 0.00356 -0.00498 0.00955 0.00492 1.84355 A108 1.94891 -0.00520 0.00101 -0.00465 -0.00375 1.94516 A109 1.99652 -0.02211 0.00313 0.00064 0.00365 2.00017 A110 1.90727 0.00144 0.00187 -0.01165 -0.00970 1.89757 A111 1.91107 0.00476 0.00078 0.00437 0.00512 1.91620 A112 1.92105 0.01136 -0.00298 -0.00638 -0.00942 1.91163 A113 1.85824 -0.00206 0.00096 -0.00623 -0.00483 1.85341 A114 1.90071 0.00280 0.00142 -0.00832 -0.00703 1.89368 A115 1.94567 -0.00611 0.00829 0.00319 0.01121 1.95688 A116 1.91969 -0.00330 -0.00457 -0.00008 -0.00476 1.91492 A117 1.91715 -0.00239 -0.00308 0.01740 0.01426 1.93141 A118 2.03004 0.00052 0.00054 0.00215 0.00255 2.03259 A119 1.95927 -0.00277 0.00114 0.00661 0.00764 1.96691 A120 1.97343 -0.00085 0.00021 -0.01065 -0.01038 1.96305 A121 1.75651 -0.00165 -0.00169 -0.00085 -0.00227 1.75424 A122 1.86075 0.00085 -0.00115 0.00562 0.00445 1.86520 A123 1.86492 0.00429 0.00074 -0.00201 -0.00130 1.86362 A124 1.92671 -0.00174 -0.00309 0.02059 0.01745 1.94416 A125 1.89710 -0.00634 0.00291 -0.01290 -0.01008 1.88702 A126 1.91793 0.00154 -0.00045 -0.00488 -0.00543 1.91249 A127 1.79837 0.00867 0.00045 -0.00176 -0.00098 1.79739 A128 1.97497 -0.00257 -0.00105 0.00702 0.00583 1.98080 A129 1.94474 0.00047 0.00141 -0.00842 -0.00718 1.93756 A130 2.12294 -0.00232 0.00162 -0.00811 -0.00649 2.11644 A131 2.13613 0.00153 -0.00385 0.00308 -0.00078 2.13536 A132 2.02411 0.00079 0.00223 0.00499 0.00721 2.03132 A133 2.13655 0.00021 0.00024 -0.00029 -0.00018 2.13637 A134 2.12800 -0.00018 0.00063 -0.00147 -0.00097 2.12703 A135 2.01863 -0.00003 -0.00094 0.00164 0.00056 2.01919 A136 2.07585 -0.00397 0.00230 0.00177 0.00410 2.07995 A137 2.14855 0.00258 -0.00364 -0.00096 -0.00457 2.14398 A138 2.05879 0.00139 0.00133 -0.00082 0.00047 2.05926 A139 2.23982 -0.00500 0.00264 -0.00288 -0.00024 2.23958 A140 1.84212 0.00261 -0.00092 -0.00577 -0.00699 1.83513 A141 2.20120 0.00239 -0.00171 0.00836 0.00664 2.20784 A142 2.31962 0.00660 -0.00165 -0.00145 -0.00307 2.31656 A143 1.92707 -0.00333 0.00074 0.00594 0.00650 1.93358 A144 2.03632 -0.00326 0.00087 -0.00411 -0.00327 2.03305 A145 1.97276 -0.00419 -0.00004 0.00573 0.00546 1.97822 A146 2.11372 0.00220 0.00112 -0.00019 0.00076 2.11448 A147 2.19671 0.00199 -0.00108 -0.00561 -0.00686 2.18985 A148 2.24452 -0.00114 0.00065 -0.00045 0.00019 2.24470 A149 2.01962 0.00059 -0.00065 0.00085 0.00020 2.01982 A150 2.01905 0.00055 -0.00000 -0.00038 -0.00038 2.01866 D1 3.01175 -0.00005 0.00146 0.00493 0.00640 3.01815 D2 0.93100 0.00000 0.00089 0.00699 0.00788 0.93888 D3 -1.16721 0.00004 0.00131 0.00629 0.00760 -1.15960 D4 3.10480 0.03869 -0.03701 0.12671 0.08966 -3.08872 D5 1.20357 0.01405 -0.03730 0.11773 0.08046 1.28403 D6 -1.00572 0.02077 -0.04100 0.13694 0.09596 -0.90976 D7 -0.69662 -0.01103 -0.02456 0.03989 0.01530 -0.68132 D8 1.18124 0.00021 -0.02415 0.03587 0.01175 1.19299 D9 -2.80008 -0.00232 -0.02546 0.03109 0.00563 -2.79445 D10 -0.95510 0.01656 0.00880 0.00108 0.00983 -0.94527 D11 -2.83867 -0.01565 0.00764 -0.01037 -0.00272 -2.84138 D12 1.16266 0.00072 0.01302 -0.01366 -0.00059 1.16207 D13 -2.98941 -0.01928 0.04667 -0.10115 -0.05451 -3.04393 D14 1.43001 -0.00542 0.04807 -0.11164 -0.06359 1.36642 D15 -0.79057 0.00892 0.04935 -0.11954 -0.07012 -0.86070 D16 2.31986 0.05001 0.04434 -0.12052 -0.07615 2.24370 D17 -2.06703 0.02353 0.04562 -0.11474 -0.06911 -2.13615 D18 0.18334 0.01156 0.04114 -0.09707 -0.05596 0.12738 D19 -1.22371 0.01572 -0.04389 0.14854 0.10465 -1.11906 D20 -3.09210 -0.01216 -0.04014 0.14384 0.10371 -2.98839 D21 0.93929 0.00232 -0.04004 0.13936 0.09931 1.03859 D22 3.04644 0.00031 -0.00647 0.06010 0.05365 3.10010 D23 -1.38664 0.00027 -0.00600 0.05805 0.05205 -1.33459 D24 0.82772 -0.00005 -0.00611 0.05075 0.04461 0.87233 D25 -1.61947 -0.00071 -0.00140 0.00602 0.00461 -1.61486 D26 2.82276 0.00007 -0.00255 0.01701 0.01446 2.83722 D27 0.59118 0.00020 -0.00246 0.02078 0.01832 0.60950 D28 2.78342 0.00014 -0.00625 0.01160 0.00536 2.78878 D29 -1.66195 0.00001 -0.00597 0.01157 0.00560 -1.65635 D30 0.57332 -0.00011 -0.00577 0.01069 0.00491 0.57823 D31 -2.00774 -0.01759 -0.01325 -0.01278 -0.02604 -2.03378 D32 2.17982 -0.00546 -0.01483 0.00196 -0.01286 2.16696 D33 0.16089 -0.00760 -0.01422 -0.00136 -0.01558 0.14531 D34 -2.64765 -0.01467 -0.00375 -0.04319 -0.04701 -2.69467 D35 -0.52179 0.00493 -0.00500 -0.04241 -0.04733 -0.56913 D36 1.56241 -0.00460 -0.00208 -0.03525 -0.03733 1.52509 D37 -1.51975 0.00334 -0.01601 0.02973 0.01385 -1.50590 D38 2.80295 -0.00261 -0.01650 0.02812 0.01153 2.81447 D39 0.67057 -0.00009 -0.01984 0.04984 0.02996 0.70053 D40 -1.22740 -0.00139 -0.04798 0.00048 -0.04758 -1.27498 D41 0.99634 0.00151 -0.05113 0.00525 -0.04582 0.95052 D42 3.02925 -0.00058 -0.04970 0.00905 -0.04064 2.98861 D43 1.08337 0.00165 0.01997 -0.01921 0.00066 1.08403 D44 3.09309 -0.00219 0.01897 -0.01396 0.00512 3.09822 D45 -1.07855 0.00076 0.02094 -0.01950 0.00143 -1.07711 D46 -2.58680 0.01235 -0.03937 0.05316 0.01379 -2.57301 D47 -0.45877 -0.00251 -0.03936 0.06003 0.02058 -0.43819 D48 1.61428 0.00258 -0.04090 0.06857 0.02770 1.64198 D49 2.18294 0.00138 0.05226 -0.07556 -0.02322 2.15971 D50 0.07172 0.00358 0.04337 -0.07205 -0.02852 0.04319 D51 -1.99450 0.00606 0.04573 -0.08481 -0.03902 -2.03352 D52 -1.46045 0.00015 0.01568 0.02004 0.03570 -1.42475 D53 2.70133 0.00023 0.01547 0.02186 0.03732 2.73865 D54 0.66267 0.00003 0.01460 0.02121 0.03578 0.69845 D55 1.73603 0.00009 -0.00540 0.02194 0.01655 1.75258 D56 -0.38538 0.00017 -0.00561 0.02376 0.01817 -0.36720 D57 -2.42404 -0.00003 -0.00648 0.02311 0.01664 -2.40741 D58 0.01338 0.00001 -0.00888 -0.00450 -0.01341 -0.00003 D59 -3.12427 0.00004 -0.01245 0.00672 -0.00575 -3.13002 D60 3.10022 0.00006 0.01215 -0.00665 0.00552 3.10574 D61 -0.03743 0.00009 0.00858 0.00457 0.01318 -0.02425 D62 1.36900 0.00028 0.00071 0.03499 0.03569 1.40469 D63 -2.78332 0.00021 0.00058 0.03514 0.03571 -2.74761 D64 -0.74425 0.00026 0.00066 0.03718 0.03783 -0.70643 D65 -1.65445 0.00009 0.00032 0.01599 0.01632 -1.63813 D66 0.47641 0.00003 0.00019 0.01614 0.01634 0.49275 D67 2.51548 0.00008 0.00027 0.01818 0.01846 2.53394 D68 0.05787 -0.00021 -0.00112 -0.01845 -0.01959 0.03828 D69 -3.08044 -0.00011 -0.01065 0.02435 0.01369 -3.06675 D70 3.08124 -0.00005 -0.00079 0.00038 -0.00040 3.08084 D71 -0.05706 0.00005 -0.01032 0.04318 0.03288 -0.02419 D72 0.03919 -0.00046 0.01424 -0.05100 -0.03675 0.00244 D73 -3.10236 -0.00036 0.01113 -0.04874 -0.03762 -3.13998 D74 -3.10322 -0.00041 -0.00943 0.01073 0.00130 -3.10191 D75 0.03842 -0.00031 -0.01254 0.01298 0.00044 0.03885 D76 2.80252 -0.00026 -0.04010 0.01096 -0.02902 2.77351 D77 0.77767 -0.00383 -0.03433 -0.00257 -0.03705 0.74062 D78 -1.37170 0.00462 -0.03909 0.00022 -0.03888 -1.41058 D79 -0.37848 -0.00103 -0.03153 -0.00909 -0.04049 -0.41897 D80 -2.40333 -0.00461 -0.02576 -0.02263 -0.04852 -2.45185 D81 1.73048 0.00385 -0.03052 -0.01984 -0.05035 1.68013 D82 -0.04078 -0.00003 0.00768 -0.00567 0.00192 -0.03886 D83 3.11035 -0.00029 0.00314 0.02609 0.02899 3.13935 D84 3.13382 0.00015 0.00059 0.01113 0.01178 -3.13759 D85 0.00177 -0.00010 -0.00395 0.04289 0.03885 0.04062 D86 -3.11417 0.00126 -0.00448 -0.01601 -0.02071 -3.13489 D87 0.02933 0.00095 -0.00610 0.01998 0.01381 0.04314 D88 -0.00509 0.00002 0.00268 -0.03269 -0.03009 -0.03518 D89 3.13842 -0.00029 0.00106 0.00330 0.00443 -3.14034 D90 -3.12562 -0.00039 -0.00019 -0.00205 -0.00219 -3.12782 D91 -0.00478 -0.00016 -0.00247 0.02140 0.01904 0.01427 D92 0.00607 0.00009 -0.00016 0.00720 0.00700 0.01308 D93 -3.13754 0.00041 0.00155 -0.03081 -0.02926 3.11638 D94 3.12089 0.00036 -0.00552 0.02352 0.01804 3.13892 D95 -0.02074 0.00026 -0.00254 0.02139 0.01886 -0.00188 D96 0.00730 -0.00008 -0.00187 -0.00212 -0.00395 0.00334 D97 -3.13855 0.00022 0.00092 0.00155 0.00249 -3.13606 D98 -3.13724 -0.00038 -0.00702 0.04656 0.03956 -3.09768 D99 -0.00703 -0.00009 -0.00160 0.00859 0.00697 -0.00006 D100 0.00682 -0.00003 0.00387 -0.01297 -0.00908 -0.00226 D101 -3.13052 -0.00033 0.00109 -0.01664 -0.01553 3.13714 D102 -0.67919 -0.00308 0.00656 -0.01597 -0.00943 -0.68862 D103 -2.88621 -0.00550 0.01112 -0.00286 0.00826 -2.87795 D104 1.33628 -0.00335 0.00756 -0.01638 -0.00880 1.32748 D105 1.40983 0.00086 0.00438 0.00018 0.00452 1.41435 D106 -0.79719 -0.00157 0.00893 0.01329 0.02221 -0.77498 D107 -2.85788 0.00058 0.00537 -0.00023 0.00515 -2.85273 D108 -2.73306 0.00039 0.00465 -0.00227 0.00236 -2.73071 D109 1.34311 -0.00204 0.00920 0.01084 0.02004 1.36315 D110 -0.71759 0.00011 0.00564 -0.00268 0.00299 -0.71460 D111 -2.79204 0.01163 -0.00554 -0.01625 -0.02180 -2.81385 D112 -0.76649 0.00176 -0.00171 -0.03003 -0.03175 -0.79824 D113 1.33779 0.00382 -0.00428 -0.02383 -0.02814 1.30965 D114 1.37724 0.00725 -0.00159 -0.02495 -0.02655 1.35069 D115 -2.88039 -0.00262 0.00224 -0.03874 -0.03650 -2.91689 D116 -0.77611 -0.00056 -0.00033 -0.03254 -0.03289 -0.80901 D117 -0.74260 0.00718 -0.00400 -0.02251 -0.02650 -0.76910 D118 1.28295 -0.00270 -0.00018 -0.03630 -0.03644 1.24651 D119 -2.89596 -0.00064 -0.00275 -0.03010 -0.03283 -2.92879 D120 -0.93440 -0.00206 0.00597 -0.01710 -0.01114 -0.94554 D121 -3.03103 -0.00209 0.00541 -0.01777 -0.01237 -3.04340 D122 1.16075 -0.00198 0.00528 -0.01690 -0.01163 1.14911 D123 1.09053 0.00149 0.00333 -0.01170 -0.00837 1.08216 D124 -1.00610 0.00147 0.00277 -0.01238 -0.00960 -1.01570 D125 -3.09751 0.00157 0.00264 -0.01151 -0.00886 -3.10637 D126 -3.07193 0.00036 0.00589 -0.01754 -0.01165 -3.08358 D127 1.11463 0.00033 0.00533 -0.01821 -0.01288 1.10175 D128 -0.97678 0.00044 0.00520 -0.01734 -0.01214 -0.98892 D129 1.00848 -0.00111 -0.00682 0.01195 0.00513 1.01361 D130 3.09685 -0.00105 -0.00750 0.01763 0.01013 3.10698 D131 -1.10496 -0.00096 -0.00738 0.01608 0.00870 -1.09626 D132 -0.98152 0.00104 -0.00754 0.02269 0.01515 -0.96637 D133 1.10684 0.00110 -0.00822 0.02837 0.02015 1.12700 D134 -3.09496 0.00119 -0.00810 0.02681 0.01872 -3.07624 D135 -3.10701 -0.00004 -0.00904 0.01397 0.00492 -3.10209 D136 -1.01864 0.00002 -0.00973 0.01965 0.00992 -1.00872 D137 1.06273 0.00011 -0.00960 0.01810 0.00849 1.07123 D138 -0.70127 -0.00145 0.02404 0.00234 0.02639 -0.67487 D139 2.43635 -0.00149 0.02762 -0.00900 0.01863 2.45498 D140 1.53427 0.00167 0.02049 -0.00461 0.01579 1.55006 D141 -1.61130 0.00163 0.02407 -0.01595 0.00803 -1.60327 D142 -2.70490 -0.00019 0.02378 0.00003 0.02388 -2.68102 D143 0.43272 -0.00023 0.02736 -0.01131 0.01612 0.44884 D144 3.08458 0.00002 -0.00440 0.01855 0.01415 3.09873 D145 0.98061 -0.00004 -0.00396 0.01372 0.00976 0.99036 D146 -1.09981 -0.00010 -0.00412 0.01263 0.00851 -1.09130 D147 -1.11049 0.00009 -0.00435 0.02139 0.01704 -1.09345 D148 3.06872 0.00002 -0.00392 0.01656 0.01264 3.08137 D149 0.98831 -0.00003 -0.00408 0.01547 0.01140 0.99970 D150 0.98531 0.00006 -0.00402 0.01899 0.01496 1.00028 D151 -1.11866 -0.00001 -0.00359 0.01415 0.01057 -1.10809 D152 3.08411 -0.00007 -0.00375 0.01307 0.00932 3.09343 D153 -2.99195 -0.00020 -0.01994 0.06711 0.04717 -2.94478 D154 -0.92794 -0.00007 -0.01897 0.06685 0.04788 -0.88006 D155 1.12334 -0.00011 -0.01752 0.06444 0.04692 1.17027 D156 -0.87722 -0.00001 -0.01954 0.06651 0.04697 -0.83025 D157 1.18679 0.00012 -0.01858 0.06626 0.04768 1.23447 D158 -3.04511 0.00008 -0.01712 0.06384 0.04672 -2.99838 D159 1.18684 -0.00000 -0.01900 0.06356 0.04456 1.23140 D160 -3.03234 0.00014 -0.01803 0.06331 0.04528 -2.98706 D161 -0.98105 0.00009 -0.01658 0.06090 0.04432 -0.93674 D162 0.84717 0.02517 0.00766 0.04088 0.04837 0.89553 D163 2.90510 0.02608 0.01212 0.03106 0.04324 2.94834 D164 -1.24713 0.01663 0.01059 0.05525 0.06579 -1.18134 D165 -1.25544 0.00285 0.00880 0.05111 0.05987 -1.19556 D166 0.80249 0.00376 0.01326 0.04129 0.05475 0.85724 D167 2.93346 -0.00569 0.01173 0.06548 0.07729 3.01075 D168 2.91766 0.00912 0.00624 0.03447 0.04057 2.95823 D169 -1.30760 0.01002 0.01069 0.02465 0.03544 -1.27215 D170 0.82337 0.00057 0.00917 0.04884 0.05799 0.88135 D171 0.66679 0.00003 0.02285 -0.04717 -0.02432 0.64247 D172 -2.47807 -0.00007 0.03233 -0.08974 -0.05740 -2.53547 D173 -1.41728 0.00015 0.02312 -0.04384 -0.02072 -1.43801 D174 1.72104 0.00005 0.03260 -0.08641 -0.05381 1.66724 D175 2.81224 0.00001 0.01923 -0.04268 -0.02345 2.78879 D176 -0.33262 -0.00010 0.02871 -0.08525 -0.05653 -0.38915 D177 2.76817 -0.00288 0.01927 -0.01474 0.00458 2.77274 D178 0.64717 0.00140 0.01876 -0.02343 -0.00461 0.64256 D179 -1.29606 -0.00291 0.01898 -0.02269 -0.00370 -1.29976 D180 -1.47733 0.00907 0.01514 -0.00552 0.00964 -1.46768 D181 2.68486 0.01335 0.01463 -0.01421 0.00046 2.68532 D182 0.74163 0.00904 0.01485 -0.01347 0.00137 0.74300 D183 0.67000 -0.00124 0.02049 -0.01697 0.00349 0.67349 D184 -1.45100 0.00304 0.01998 -0.02566 -0.00570 -1.45669 D185 2.88896 -0.00127 0.02020 -0.02492 -0.00479 2.88417 D186 -1.68062 0.00119 -0.03211 0.06043 0.02830 -1.65232 D187 0.34256 -0.00233 -0.02987 0.05364 0.02381 0.36637 D188 2.44490 0.00238 -0.02843 0.04602 0.01756 2.46246 D189 2.50719 -0.00787 -0.03388 0.07026 0.03646 2.54365 D190 -1.75281 -0.01138 -0.03164 0.06348 0.03197 -1.72085 D191 0.34953 -0.00667 -0.03020 0.05586 0.02572 0.37524 D192 0.37476 0.00209 -0.03150 0.05618 0.02467 0.39943 D193 2.39794 -0.00142 -0.02927 0.04939 0.02018 2.41813 D194 -1.78290 0.00328 -0.02783 0.04177 0.01393 -1.76897 D195 -0.70859 0.00106 0.00476 -0.00627 -0.00153 -0.71012 D196 -2.75284 0.00148 0.00679 -0.02330 -0.01656 -2.76940 D197 1.40742 -0.00093 0.00704 -0.02626 -0.01924 1.38818 D198 1.46171 -0.00074 0.00492 -0.00087 0.00399 1.46571 D199 -0.58253 -0.00033 0.00696 -0.01790 -0.01104 -0.59357 D200 -2.70546 -0.00274 0.00721 -0.02087 -0.01371 -2.71917 D201 -2.88147 0.00090 0.00323 0.00429 0.00754 -2.87393 D202 1.35747 0.00132 0.00526 -0.01274 -0.00749 1.34998 D203 -0.76546 -0.00109 0.00551 -0.01571 -0.01017 -0.77563 D204 -0.00185 -0.00023 0.00502 -0.00190 0.00312 0.00127 D205 -3.12168 -0.00047 0.00741 -0.02658 -0.01915 -3.14084 D206 3.13978 -0.00013 0.00195 0.00033 0.00226 -3.14114 D207 0.01995 -0.00037 0.00433 -0.02435 -0.02001 -0.00006 D208 0.00181 0.00017 0.00407 -0.04090 -0.03686 -0.03505 D209 3.12639 0.00049 0.00217 -0.02167 -0.01945 3.10695 D210 -3.13052 -0.00002 -0.00033 -0.00998 -0.01039 -3.14090 D211 -0.00593 0.00029 -0.00224 0.00925 0.00702 0.00109 Item Value Threshold Converged? Maximum Force 0.066835 0.002500 NO RMS Force 0.007686 0.001667 NO Maximum Displacement 0.869362 0.010000 NO RMS Displacement 0.189983 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H36N7O16P3S)] Deg. of freedom 246 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -12.473041 -1.353963 -1.867944 2 15 0 0.653531 3.997877 -0.533830 3 15 0 3.282619 3.225855 -0.810012 4 15 0 8.263887 -1.508490 0.088208 5 8 0 1.932033 3.104690 0.092109 6 8 0 -0.501642 3.805493 0.517751 7 8 0 4.262632 2.197681 -0.105773 8 8 0 6.720320 -1.945276 0.203726 9 8 0 0.215320 3.129087 -1.803276 10 8 0 3.916318 4.641975 -0.426631 11 8 0 8.967582 -2.479902 1.157959 12 8 0 8.679450 -2.168026 -1.318644 13 8 0 -1.509501 0.304790 2.484008 14 8 0 4.764407 -3.447970 -0.858114 15 8 0 4.043871 -0.333419 0.812796 16 8 0 1.079195 5.393353 -0.776601 17 8 0 2.982106 2.980443 -2.250020 18 8 0 8.543913 -0.060376 0.228916 19 8 0 -3.658851 -0.940070 1.203684 20 8 0 -9.017857 -0.463281 1.316942 21 7 0 -5.018953 0.612666 2.121945 22 7 0 -8.529531 -1.186553 -0.781968 23 7 0 -2.035557 -3.253769 -0.004486 24 7 0 2.326803 -1.854813 0.616853 25 7 0 0.170879 -1.367276 1.027228 26 7 0 -0.295590 -4.557758 -0.823464 27 7 0 2.032474 -3.984195 -0.566276 28 6 0 -2.243940 2.057433 0.876870 29 6 0 -2.599694 1.081020 2.058075 30 6 0 -10.835328 -0.591974 -1.483034 31 6 0 -0.832015 2.576824 1.236068 32 6 0 -9.866828 -1.698896 -1.049999 33 6 0 -6.247566 -0.145850 1.913332 34 6 0 4.959793 1.171470 -0.847485 35 6 0 -6.798408 -0.005085 0.489376 36 6 0 -2.248117 1.354618 -0.492905 37 6 0 -3.236521 3.235991 0.859755 38 6 0 3.780048 -1.707498 0.635451 39 6 0 5.254475 0.039310 0.128224 40 6 0 4.483599 -2.099729 -0.683994 41 6 0 5.752897 -1.236248 -0.592547 42 6 0 -3.795721 0.159061 1.748981 43 6 0 -8.211657 -0.578978 0.399026 44 6 0 -0.720585 -3.453560 -0.163740 45 6 0 1.588940 -2.895047 0.086539 46 6 0 0.256437 -2.557197 0.328078 47 6 0 1.417876 -0.989848 1.186062 48 6 0 1.015385 -4.752443 -0.983213 49 1 0 -13.142085 -0.195426 -2.045452 50 1 0 1.017425 2.990097 -2.368062 51 1 0 3.308753 5.360434 -0.695825 52 1 0 9.028090 -2.052849 2.028553 53 1 0 9.473166 -1.739291 -1.679923 54 1 0 -1.275167 -0.407279 1.841262 55 1 0 3.892846 -3.912532 -0.863245 56 1 0 -5.080245 1.503279 2.592984 57 1 0 -7.843682 -1.207048 -1.522780 58 1 0 -2.663476 -3.945729 -0.386573 59 1 0 -2.416153 -2.425600 0.452872 60 1 0 -2.862063 1.721039 2.913330 61 1 0 -10.940483 0.125043 -0.666392 62 1 0 -10.451578 -0.077627 -2.369635 63 1 0 -0.787716 2.864971 2.289361 64 1 0 -0.065893 1.825093 1.053288 65 1 0 -9.789673 -2.465438 -1.827936 66 1 0 -10.234636 -2.173542 -0.136047 67 1 0 -6.998759 0.198767 2.626679 68 1 0 -6.039509 -1.197161 2.127546 69 1 0 4.335651 0.845951 -1.685062 70 1 0 5.903341 1.577864 -1.226199 71 1 0 -6.854117 1.060720 0.228204 72 1 0 -6.115503 -0.480805 -0.222522 73 1 0 -3.232923 3.787807 1.808163 74 1 0 -1.595884 0.477395 -0.492966 75 1 0 -1.901066 2.038129 -1.270681 76 1 0 -3.255164 1.019601 -0.760547 77 1 0 -2.983344 3.944962 0.065387 78 1 0 -4.254744 2.877448 0.672247 79 1 0 4.184294 -2.304258 1.464042 80 1 0 5.982953 0.372312 0.869456 81 1 0 3.874742 -1.685429 -1.507355 82 1 0 6.167663 -1.041843 -1.586297 83 1 0 1.740133 -0.083483 1.673802 84 1 0 1.296445 -5.652692 -1.525064 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0846578 0.0201906 0.0174013 808 basis functions, 1584 primitive gaussians, 808 cartesian basis functions 200 alpha electrons 200 beta electrons nuclear repulsion energy 7609.2843099831 Hartrees. NAtoms= 84 NActive= 84 NUniq= 84 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) (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) (A) (A) (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= 9.98D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -3831.29786231 A.U. after 12 cycles Convg = 0.9853D-08 -V/T = 2.0071 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.022842656 RMS 0.002966728 Step number 64 out of a maximum of 457 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.56D-01 RLast= 4.84D-01 DXMaxT set to 3.54D-01 Eigenvalues --- 0.00184 0.00216 0.00238 0.00254 0.00276 Eigenvalues --- 0.00318 0.00346 0.00369 0.00521 0.00614 Eigenvalues --- 0.00654 0.00795 0.00879 0.00943 0.01221 Eigenvalues --- 0.01526 0.01706 0.01793 0.01890 0.01963 Eigenvalues --- 0.02038 0.02113 0.02190 0.02222 0.02243 Eigenvalues --- 0.02344 0.02406 0.02440 0.02472 0.02613 Eigenvalues --- 0.02690 0.02798 0.02841 0.02875 0.02949 Eigenvalues --- 0.02994 0.03148 0.03267 0.03355 0.03553 Eigenvalues --- 0.03794 0.04196 0.04381 0.04490 0.04504 Eigenvalues --- 0.04526 0.04588 0.04762 0.04974 0.05071 Eigenvalues --- 0.05084 0.05172 0.05224 0.05314 0.05360 Eigenvalues --- 0.05402 0.05405 0.05446 0.05485 0.05503 Eigenvalues --- 0.05526 0.05554 0.05579 0.05627 0.05659 Eigenvalues --- 0.05692 0.05755 0.05787 0.05814 0.05988 Eigenvalues --- 0.06166 0.06532 0.06748 0.06970 0.07221 Eigenvalues --- 0.07542 0.08722 0.08883 0.09246 0.09419 Eigenvalues --- 0.09777 0.09863 0.10716 0.10879 0.11643 Eigenvalues --- 0.11693 0.12253 0.12651 0.12951 0.12993 Eigenvalues --- 0.13280 0.13540 0.13714 0.13780 0.14088 Eigenvalues --- 0.14308 0.14369 0.14860 0.15266 0.15456 Eigenvalues --- 0.15700 0.15821 0.15910 0.15955 0.15974 Eigenvalues --- 0.15986 0.15999 0.16003 0.16024 0.16031 Eigenvalues --- 0.16055 0.16080 0.16092 0.16132 0.16174 Eigenvalues --- 0.16197 0.16291 0.16616 0.16704 0.17020 Eigenvalues --- 0.17646 0.17980 0.18139 0.18397 0.18914 Eigenvalues --- 0.19736 0.19962 0.20772 0.21024 0.21564 Eigenvalues --- 0.21747 0.21920 0.21979 0.22069 0.22086 Eigenvalues --- 0.22202 0.22330 0.22588 0.22618 0.22748 Eigenvalues --- 0.23213 0.23632 0.24007 0.24558 0.24676 Eigenvalues --- 0.24894 0.24973 0.25159 0.25360 0.25444 Eigenvalues --- 0.25704 0.25800 0.26014 0.26046 0.26305 Eigenvalues --- 0.26417 0.26770 0.27012 0.27567 0.27800 Eigenvalues --- 0.28000 0.28100 0.28792 0.30341 0.31454 Eigenvalues --- 0.33867 0.33954 0.34049 0.34120 0.34130 Eigenvalues --- 0.34221 0.34239 0.34283 0.34300 0.34335 Eigenvalues --- 0.34381 0.34438 0.34473 0.34487 0.34518 Eigenvalues --- 0.34563 0.34601 0.34640 0.34677 0.34815 Eigenvalues --- 0.34996 0.35268 0.35709 0.36397 0.36933 Eigenvalues --- 0.38201 0.38803 0.39487 0.40045 0.41258 Eigenvalues --- 0.41334 0.43571 0.43932 0.44326 0.45191 Eigenvalues --- 0.46585 0.47685 0.48361 0.49708 0.50309 Eigenvalues --- 0.50828 0.51459 0.51586 0.52228 0.52785 Eigenvalues --- 0.53294 0.54384 0.55288 0.55746 0.57697 Eigenvalues --- 0.59232 0.61063 0.61071 0.61935 0.62953 Eigenvalues --- 0.63990 0.65033 0.66387 0.69035 0.70451 Eigenvalues --- 0.74036 0.76638 0.77031 0.77769 0.78927 Eigenvalues --- 0.85955 0.89396 0.93458 0.94096 0.94811 Eigenvalues --- 0.96224 0.97468 0.98952 0.99214 1.00100 Eigenvalues --- 1.00727 1.01382 1.02676 1.50929 2.42989 Eigenvalues --- 16.616851000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.568 < 0.710 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 0.48674 0.14193 0.37133 Cosine: 0.876 > 0.840 Length: 1.042 GDIIS step was calculated using 3 of the last 63 vectors. Iteration 1 RMS(Cart)= 0.11928070 RMS(Int)= 0.00112155 Iteration 2 RMS(Cart)= 0.00314863 RMS(Int)= 0.00005102 Iteration 3 RMS(Cart)= 0.00000269 RMS(Int)= 0.00005101 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005101 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.49006 -0.00007 -0.00030 0.00044 0.00014 3.49020 R2 2.55032 -0.00002 0.00005 0.00008 0.00012 2.55044 R3 3.17573 -0.00788 0.00218 -0.00078 0.00140 3.17712 R4 2.97430 -0.00141 0.00479 -0.00425 0.00054 2.97483 R5 3.02257 0.00137 -0.00043 0.00027 -0.00017 3.02240 R6 2.79493 0.00180 -0.00264 0.00356 0.00092 2.79585 R7 3.07775 0.00193 -0.00737 0.01030 0.00293 3.08068 R8 2.99599 -0.00266 0.00334 -0.00246 0.00089 2.99688 R9 3.01999 -0.00226 0.00341 -0.00239 0.00101 3.02100 R10 2.81826 -0.00059 -0.00014 -0.00005 -0.00019 2.81807 R11 3.03930 -0.00070 0.00020 -0.00097 -0.00076 3.03854 R12 3.03723 0.00004 0.00110 -0.00055 0.00055 3.03778 R13 3.03941 0.00112 0.00011 0.00101 0.00112 3.04053 R14 2.79989 -0.00017 0.00028 -0.00017 0.00011 2.79999 R15 2.76104 0.00070 -0.00029 0.00283 0.00254 2.76358 R16 2.73147 -0.00118 0.00274 -0.00294 -0.00020 2.73127 R17 2.72060 -0.00067 -0.00009 0.00062 0.00053 2.72113 R18 1.87233 -0.00112 0.00027 -0.00024 0.00003 1.87236 R19 1.84941 0.00261 -0.00231 0.00452 0.00221 1.85161 R20 1.83602 0.00016 -0.00013 0.00056 0.00043 1.83646 R21 1.83636 0.00011 -0.00013 0.00056 0.00043 1.83680 R22 2.65402 -0.00123 -0.00162 0.00232 0.00070 2.65473 R23 1.86603 -0.00385 0.00026 -0.00151 -0.00126 1.86477 R24 2.62320 -0.00125 -0.00115 -0.00071 -0.00186 2.62134 R25 1.86640 -0.00016 0.00062 -0.00051 0.00011 1.86650 R26 2.66522 0.00088 0.00251 -0.00166 0.00087 2.66608 R27 2.72090 0.00207 -0.00167 0.00199 0.00040 2.72130 R28 2.33300 0.00094 -0.00105 0.00012 -0.00094 2.33207 R29 2.31899 -0.00047 -0.00040 -0.00029 -0.00068 2.31831 R30 2.75690 0.00009 -0.00011 0.00023 0.00012 2.75702 R31 2.56415 0.00044 0.00021 0.00066 0.00086 2.56502 R32 1.90743 0.00070 0.00062 0.00024 0.00086 1.90829 R33 2.75323 0.00012 0.00013 0.00018 0.00031 2.75354 R34 2.58066 0.00005 0.00042 0.00025 0.00067 2.58133 R35 1.90817 0.00022 -0.00020 0.00080 0.00060 1.90877 R36 2.53141 0.00490 0.00123 0.00119 0.00242 2.53382 R37 1.90767 -0.00007 -0.00074 0.00113 0.00039 1.90806 R38 1.92705 -0.00153 -0.00012 -0.00043 -0.00055 1.92650 R39 2.76053 0.00579 0.00206 -0.00069 0.00137 2.76190 R40 2.61012 0.00422 0.00152 0.00054 0.00207 2.61219 R41 2.60365 0.00148 0.00296 -0.00297 -0.00001 2.60364 R42 2.61305 -0.00244 -0.00280 0.00292 0.00012 2.61317 R43 2.48028 0.00208 0.00048 0.00057 0.00104 2.48133 R44 2.55994 -0.00177 -0.00160 0.00023 -0.00136 2.55858 R45 2.52268 0.00018 0.00022 -0.00064 -0.00042 2.52226 R46 2.54176 0.00000 0.00003 0.00017 0.00019 2.54195 R47 2.53429 0.00122 -0.00020 0.00052 0.00032 2.53460 R48 2.97305 0.00083 0.00960 -0.00207 0.00753 2.98058 R49 2.92287 -0.00384 -0.00262 -0.00049 -0.00311 2.91976 R50 2.90935 -0.00043 -0.00115 0.00150 0.00035 2.90970 R51 2.91196 -0.00013 -0.00132 0.00053 -0.00079 2.91117 R52 2.91290 -0.00097 -0.00171 0.00044 -0.00127 2.91163 R53 2.07863 -0.00077 -0.00136 -0.00101 -0.00237 2.07626 R54 2.89738 0.00043 0.00122 -0.00033 0.00089 2.89827 R55 2.06324 0.00028 0.00031 0.00017 0.00048 2.06372 R56 2.06826 -0.00013 -0.00043 0.00023 -0.00020 2.06806 R57 2.06527 -0.00036 -0.00192 0.00127 -0.00065 2.06462 R58 2.05750 -0.00015 0.00204 -0.00240 -0.00036 2.05714 R59 2.06899 -0.00001 -0.00000 0.00004 0.00003 2.06903 R60 2.06653 -0.00029 -0.00064 0.00028 -0.00035 2.06618 R61 2.89745 0.00157 0.00513 -0.00198 0.00315 2.90060 R62 2.06311 -0.00012 -0.00023 -0.00014 -0.00037 2.06274 R63 2.06528 0.00043 0.00024 0.00059 0.00082 2.06610 R64 2.87874 -0.00037 0.00031 -0.00031 -0.00000 2.87874 R65 2.06755 -0.00037 -0.00048 -0.00006 -0.00054 2.06701 R66 2.06911 -0.00024 -0.00105 0.00090 -0.00015 2.06896 R67 2.88751 0.00012 -0.00122 0.00163 0.00041 2.88792 R68 2.07634 -0.00022 -0.00056 0.00019 -0.00037 2.07597 R69 2.06963 0.00010 0.00044 -0.00017 0.00027 2.06990 R70 2.06571 0.00126 0.00132 0.00084 0.00216 2.06787 R71 2.06367 0.00054 0.00179 -0.00132 0.00048 2.06414 R72 2.06838 0.00018 0.00113 -0.00119 -0.00006 2.06832 R73 2.07353 0.00017 0.00060 -0.00053 0.00008 2.07361 R74 2.06816 -0.00102 -0.00214 0.00074 -0.00140 2.06676 R75 2.07051 0.00015 -0.00040 0.00057 0.00018 2.07069 R76 2.92130 0.00007 0.00102 -0.00271 -0.00175 2.91955 R77 2.07535 0.00051 0.00097 -0.00014 0.00082 2.07617 R78 2.92449 -0.00230 -0.00151 -0.00513 -0.00661 2.91788 R79 2.06231 0.00086 0.00284 -0.00178 0.00106 2.06337 R80 2.90617 0.00201 0.00093 0.00069 0.00157 2.90774 R81 2.08751 0.00009 -0.00010 0.00070 0.00061 2.08811 R82 2.06782 -0.00003 -0.00026 0.00007 -0.00019 2.06762 R83 2.67243 0.00054 0.00297 -0.00074 0.00224 2.67466 R84 2.63754 0.00086 -0.00119 0.00143 0.00024 2.63778 R85 2.03813 0.00083 0.00184 0.00013 0.00197 2.04011 R86 2.05542 -0.00002 -0.00045 0.00084 0.00038 2.05580 A1 1.68387 -0.00005 -0.00036 0.00020 -0.00016 1.68371 A2 1.81785 -0.01034 -0.00435 0.01022 0.00587 1.82371 A3 1.78785 -0.00651 0.00560 -0.00875 -0.00313 1.78472 A4 1.92161 0.00970 -0.00062 -0.00076 -0.00134 1.92027 A5 1.83671 0.00221 -0.00561 0.01054 0.00492 1.84163 A6 2.02220 0.00350 -0.00119 -0.00150 -0.00269 2.01951 A7 2.04999 -0.00106 0.00576 -0.00845 -0.00267 2.04733 A8 1.79088 -0.01327 0.00113 -0.00343 -0.00227 1.78861 A9 1.83575 0.00298 -0.00263 -0.00304 -0.00567 1.83008 A10 1.93423 0.00051 0.00846 -0.01216 -0.00366 1.93057 A11 1.79568 0.00873 -0.00513 0.00298 -0.00215 1.79353 A12 2.03392 -0.00115 0.00444 0.00272 0.00722 2.04114 A13 2.04581 0.00102 -0.00670 0.01142 0.00470 2.05051 A14 1.78059 -0.00088 -0.00179 -0.00087 -0.00264 1.77794 A15 1.77157 0.00079 0.00633 -0.00428 0.00204 1.77361 A16 2.02639 0.00006 -0.00524 0.00488 -0.00034 2.02605 A17 1.79386 0.00012 -0.00010 0.00065 0.00055 1.79441 A18 2.03171 -0.00022 -0.00065 -0.00057 -0.00120 2.03051 A19 2.02085 0.00015 0.00221 -0.00058 0.00161 2.02247 A20 1.96603 0.01842 0.01227 -0.00760 0.00467 1.97070 A21 2.21082 -0.02284 0.00465 -0.00666 -0.00201 2.20882 A22 2.13015 -0.00884 -0.01764 0.00695 -0.01069 2.11946 A23 2.06172 -0.00053 -0.00903 0.00563 -0.00340 2.05832 A24 1.88264 0.00060 0.01158 -0.00682 0.00476 1.88740 A25 1.91597 -0.00245 0.00500 -0.01466 -0.00966 1.90632 A26 1.93693 -0.00006 -0.00135 0.00044 -0.00091 1.93602 A27 1.93404 -0.00003 -0.00011 -0.00023 -0.00034 1.93370 A28 1.96639 -0.00120 -0.01980 -0.00282 -0.02262 1.94378 A29 1.85354 -0.00180 -0.00235 -0.00102 -0.00337 1.85017 A30 1.92805 0.00056 -0.00429 0.00183 -0.00191 1.92614 A31 2.14848 -0.00151 -0.00256 -0.00395 -0.00662 2.14186 A32 2.06502 0.00085 0.00365 -0.00023 0.00331 2.06833 A33 2.06915 0.00067 -0.00121 0.00340 0.00208 2.07123 A34 2.12845 0.00025 -0.00004 0.00089 0.00087 2.12932 A35 2.07297 0.00005 0.00039 0.00007 0.00047 2.07345 A36 2.07761 -0.00028 -0.00121 0.00049 -0.00071 2.07690 A37 2.05258 0.00045 -0.00007 0.00076 0.00100 2.05358 A38 2.14221 0.00077 -0.00372 0.00486 0.00145 2.14366 A39 2.08780 -0.00122 0.00386 -0.00628 -0.00211 2.08569 A40 2.22974 0.00460 0.00157 0.00414 0.00574 2.23548 A41 2.19902 -0.00234 0.00035 -0.00660 -0.00621 2.19281 A42 1.85356 -0.00224 -0.00161 0.00185 0.00026 1.85382 A43 1.82333 0.00184 0.00534 -0.00166 0.00364 1.82697 A44 2.07744 -0.00103 -0.00176 0.00021 -0.00151 2.07593 A45 1.94408 0.00135 0.00332 -0.00144 0.00191 1.94599 A46 1.81364 -0.00236 0.00216 0.00383 0.00601 1.81965 A47 1.96499 0.00103 -0.00112 0.00089 -0.00021 1.96478 A48 1.91490 0.00035 -0.00105 -0.00249 -0.00354 1.91136 A49 1.94163 -0.00315 -0.00781 -0.00184 -0.00964 1.93199 A50 1.91108 0.00487 0.00582 0.00093 0.00675 1.91783 A51 1.91507 -0.00060 0.00214 -0.00111 0.00102 1.91610 A52 1.97707 -0.00034 0.00350 0.01024 0.01372 1.99079 A53 1.90979 0.00167 0.01030 -0.00794 0.00234 1.91213 A54 1.84516 -0.00260 -0.00430 -0.01022 -0.01456 1.83060 A55 1.97807 -0.00224 -0.00903 -0.00023 -0.00923 1.96884 A56 1.85104 0.00211 0.00398 0.00173 0.00579 1.85683 A57 1.89532 0.00146 -0.00495 0.00607 0.00112 1.89643 A58 1.89772 0.00016 0.00023 0.00019 0.00042 1.89814 A59 1.91924 -0.00032 -0.00250 0.00085 -0.00165 1.91759 A60 1.91345 -0.00001 0.00064 -0.00070 -0.00006 1.91338 A61 1.90044 0.00034 0.00212 -0.00031 0.00181 1.90225 A62 1.92473 -0.00015 -0.00103 0.00062 -0.00041 1.92432 A63 1.90821 -0.00001 0.00053 -0.00063 -0.00009 1.90812 A64 1.95479 0.01591 0.00259 0.00337 0.00595 1.96074 A65 1.81619 -0.00430 0.00255 0.00332 0.00586 1.82205 A66 1.91662 -0.00595 -0.00171 -0.00636 -0.00806 1.90855 A67 1.92768 0.00145 0.00426 -0.00054 0.00370 1.93138 A68 1.95141 -0.00869 -0.00478 -0.00194 -0.00672 1.94470 A69 1.89158 0.00159 -0.00258 0.00248 -0.00010 1.89148 A70 1.95830 -0.00005 0.00146 -0.00156 -0.00010 1.95820 A71 1.88834 -0.00034 -0.00339 0.00139 -0.00200 1.88634 A72 1.88346 0.00026 0.00232 -0.00106 0.00126 1.88472 A73 1.92761 0.00035 0.00111 0.00038 0.00149 1.92910 A74 1.91447 -0.00020 -0.00098 0.00034 -0.00064 1.91383 A75 1.88984 -0.00003 -0.00058 0.00056 -0.00002 1.88981 A76 1.96885 0.00099 0.00283 -0.00200 0.00082 1.96967 A77 1.89854 -0.00023 -0.00116 0.00264 0.00148 1.90002 A78 1.88787 -0.00073 -0.00281 -0.00094 -0.00376 1.88412 A79 1.90778 -0.00031 0.00005 0.00054 0.00059 1.90837 A80 1.91637 -0.00004 -0.00052 0.00051 -0.00002 1.91635 A81 1.88238 0.00029 0.00155 -0.00069 0.00087 1.88325 A82 1.86741 -0.00009 0.01554 -0.00999 0.00554 1.87295 A83 1.90595 0.00115 0.00089 0.00122 0.00207 1.90802 A84 1.90669 -0.00104 -0.00356 -0.00112 -0.00468 1.90201 A85 1.96012 -0.00621 -0.00806 0.00382 -0.00419 1.95593 A86 1.90782 0.00661 -0.00260 0.00626 0.00370 1.91153 A87 1.91478 -0.00035 -0.00194 -0.00050 -0.00237 1.91241 A88 1.93127 0.00092 -0.00138 0.00259 0.00121 1.93247 A89 1.90501 0.00018 0.00264 -0.00032 0.00231 1.90732 A90 1.91748 -0.00030 -0.00141 -0.00041 -0.00181 1.91567 A91 1.87903 -0.00057 -0.00006 -0.00020 -0.00026 1.87876 A92 1.95534 -0.00034 -0.00008 -0.00113 -0.00119 1.95415 A93 1.87386 0.00009 0.00046 -0.00062 -0.00015 1.87371 A94 1.94418 0.00022 -0.00043 0.00307 0.00263 1.94682 A95 1.92526 0.00051 0.00147 -0.00179 -0.00031 1.92495 A96 1.93883 -0.00052 -0.00224 0.00236 0.00012 1.93895 A97 1.88874 -0.00050 -0.00076 -0.00124 -0.00200 1.88675 A98 1.87898 0.00020 0.00130 -0.00185 -0.00056 1.87843 A99 1.88580 0.00007 0.00072 -0.00074 -0.00002 1.88578 A100 1.95295 -0.00050 -0.00208 -0.00035 -0.00242 1.95053 A101 1.93319 -0.00022 -0.00100 -0.00062 -0.00162 1.93157 A102 1.92861 0.00062 0.00351 -0.00038 0.00313 1.93174 A103 1.87635 0.00024 -0.00079 0.00126 0.00047 1.87682 A104 1.89182 -0.00009 0.00085 -0.00237 -0.00152 1.89029 A105 1.87838 -0.00005 -0.00053 0.00258 0.00205 1.88043 A106 1.86078 0.00033 -0.00099 -0.00431 -0.00536 1.85542 A107 1.84355 -0.00128 -0.00546 0.00275 -0.00252 1.84104 A108 1.94516 -0.00016 0.00289 -0.00161 0.00127 1.94643 A109 2.00017 -0.00010 0.00023 0.00081 0.00092 2.00109 A110 1.89757 0.00136 0.00591 -0.00090 0.00505 1.90262 A111 1.91620 -0.00022 -0.00276 0.00302 0.00027 1.91647 A112 1.91163 -0.00353 0.00409 -0.00240 0.00163 1.91325 A113 1.85341 0.00060 0.00309 -0.00313 0.00018 1.85359 A114 1.89368 0.00132 0.00456 -0.00396 0.00051 1.89419 A115 1.95688 0.00055 -0.00116 0.00547 0.00425 1.96113 A116 1.91492 0.00159 -0.00022 -0.00620 -0.00628 1.90864 A117 1.93141 -0.00060 -0.01003 0.00996 -0.00010 1.93132 A118 2.03259 -0.00065 -0.00104 0.00022 -0.00086 2.03174 A119 1.96691 -0.00008 -0.00396 0.00591 0.00188 1.96878 A120 1.96305 0.00065 0.00630 -0.00321 0.00311 1.96616 A121 1.75424 0.00157 -0.00069 -0.00276 -0.00328 1.75096 A122 1.86520 -0.00036 -0.00262 0.00115 -0.00150 1.86370 A123 1.86362 -0.00115 0.00142 -0.00144 -0.00006 1.86355 A124 1.94416 -0.00160 -0.01204 0.00299 -0.00910 1.93506 A125 1.88702 0.00245 0.00692 -0.00066 0.00625 1.89328 A126 1.91249 0.00003 0.00321 -0.00322 0.00015 1.91264 A127 1.79739 -0.00064 -0.00011 -0.00223 -0.00218 1.79521 A128 1.98080 0.00034 -0.00338 0.00253 -0.00089 1.97991 A129 1.93756 -0.00049 0.00558 0.00061 0.00613 1.94369 A130 2.11644 0.00367 0.00446 -0.00010 0.00436 2.12081 A131 2.13536 -0.00519 -0.00118 -0.00599 -0.00717 2.12819 A132 2.03132 0.00153 -0.00324 0.00609 0.00285 2.03417 A133 2.13637 0.00021 0.00007 0.00038 0.00054 2.13690 A134 2.12703 0.00052 0.00116 0.00107 0.00231 2.12933 A135 2.01919 -0.00069 -0.00094 -0.00149 -0.00235 2.01685 A136 2.07995 -0.00093 -0.00115 -0.00295 -0.00412 2.07583 A137 2.14398 0.00093 0.00087 0.00266 0.00351 2.14750 A138 2.05926 0.00000 0.00028 0.00029 0.00060 2.05986 A139 2.23958 0.00227 0.00135 0.00062 0.00193 2.24152 A140 1.83513 0.00133 0.00359 -0.00157 0.00199 1.83712 A141 2.20784 -0.00356 -0.00462 0.00130 -0.00333 2.20451 A142 2.31656 -0.00178 0.00103 0.00036 0.00141 2.31797 A143 1.93358 -0.00071 -0.00352 0.00064 -0.00288 1.93070 A144 2.03305 0.00249 0.00236 -0.00101 0.00141 2.03446 A145 1.97822 -0.00016 -0.00333 0.00118 -0.00213 1.97609 A146 2.11448 -0.00024 0.00014 -0.00158 -0.00138 2.11310 A147 2.18985 0.00043 0.00351 0.00051 0.00408 2.19392 A148 2.24470 0.00075 0.00023 0.00067 0.00090 2.24560 A149 2.01982 -0.00053 -0.00043 -0.00043 -0.00088 2.01894 A150 2.01866 -0.00022 0.00019 -0.00027 -0.00010 2.01856 D1 3.01815 0.00018 -0.00213 0.00486 0.00273 3.02088 D2 0.93888 -0.00014 -0.00337 0.00462 0.00125 0.94013 D3 -1.15960 0.00008 -0.00286 0.00530 0.00244 -1.15716 D4 -3.08872 -0.00445 -0.06780 0.04266 -0.02512 -3.11384 D5 1.28403 -0.00125 -0.06223 0.03099 -0.03125 1.25278 D6 -0.90976 -0.00121 -0.07225 0.04678 -0.02547 -0.93524 D7 -0.68132 0.01622 -0.01404 0.03225 0.01820 -0.66312 D8 1.19299 0.00611 -0.01142 0.03009 0.01868 1.21167 D9 -2.79445 0.00939 -0.00948 0.02674 0.01726 -2.77719 D10 -0.94527 -0.00650 -0.00913 0.03011 0.02102 -0.92425 D11 -2.84138 0.00637 -0.00457 0.01875 0.01419 -2.82720 D12 1.16207 0.00035 -0.00236 0.01794 0.01555 1.17762 D13 -3.04393 0.01241 0.05784 -0.06002 -0.00213 -3.04606 D14 1.36642 0.00669 0.06384 -0.06107 0.00278 1.36920 D15 -0.86070 0.00305 0.06865 -0.06546 0.00313 -0.85756 D16 2.24370 -0.00437 0.06226 -0.05418 0.00805 2.25176 D17 -2.13615 -0.00265 0.05819 -0.05759 0.00058 -2.13556 D18 0.12738 0.00520 0.04818 -0.03802 0.01020 0.13758 D19 -1.11906 -0.00302 -0.07746 0.09361 0.01615 -1.10291 D20 -2.98839 0.00733 -0.07606 0.09725 0.02117 -2.96722 D21 1.03859 0.00070 -0.07297 0.08291 0.00996 1.04856 D22 3.10010 -0.00038 -0.02976 0.01246 -0.01732 3.08278 D23 -1.33459 -0.00028 -0.02859 0.01171 -0.01689 -1.35148 D24 0.87233 0.00055 -0.02424 0.01071 -0.01350 0.85883 D25 -1.61486 0.00024 -0.00273 -0.00765 -0.01038 -1.62523 D26 2.83722 -0.00037 -0.00890 -0.00302 -0.01193 2.82529 D27 0.60950 -0.00051 -0.01127 -0.00240 -0.01367 0.59583 D28 2.78878 0.00047 -0.00409 0.00725 0.00315 2.79193 D29 -1.65635 -0.00021 -0.00416 0.00526 0.00109 -1.65526 D30 0.57823 -0.00030 -0.00361 0.00464 0.00105 0.57927 D31 -2.03378 0.01034 -0.00092 -0.01232 -0.01323 -2.04700 D32 2.16696 0.00302 -0.00895 -0.01541 -0.02438 2.14258 D33 0.14531 0.00611 -0.00652 -0.01713 -0.02364 0.12167 D34 -2.69467 0.01309 0.01812 0.00775 0.02591 -2.66876 D35 -0.56913 0.00621 0.01835 0.00708 0.02539 -0.54374 D36 1.52509 0.00585 0.01439 0.00653 0.02093 1.54601 D37 -1.50590 0.00049 -0.01705 0.03804 0.02109 -1.48482 D38 2.81447 0.00071 -0.01447 0.03952 0.02491 2.83938 D39 0.70053 -0.00022 -0.02768 0.04110 0.01346 0.71400 D40 -1.27498 0.00217 0.00604 0.04440 0.05042 -1.22456 D41 0.95052 0.00027 0.00515 0.04557 0.05070 1.00121 D42 2.98861 0.00139 0.00207 0.04326 0.04537 3.03398 D43 1.08403 -0.00025 0.00951 -0.00328 0.00617 1.09020 D44 3.09822 0.00131 0.00494 -0.00234 0.00265 3.10087 D45 -1.07711 0.00022 0.00849 -0.00226 0.00624 -1.07087 D46 -2.57301 0.00208 -0.02735 0.02584 -0.00158 -2.57459 D47 -0.43819 0.00147 -0.03044 0.02600 -0.00459 -0.44279 D48 1.64198 0.00034 -0.03552 0.03043 -0.00511 1.63687 D49 2.15971 -0.00179 0.03620 -0.03397 0.00223 2.16195 D50 0.04319 -0.00084 0.03343 -0.03733 -0.00388 0.03932 D51 -2.03352 -0.00115 0.04118 -0.04528 -0.00413 -2.03765 D52 -1.42475 0.00009 -0.01420 0.00225 -0.01195 -1.43670 D53 2.73865 -0.00001 -0.01531 0.00103 -0.01428 2.72438 D54 0.69845 0.00016 -0.01500 0.00094 -0.01405 0.68440 D55 1.75258 0.00015 -0.01104 0.02815 0.01711 1.76969 D56 -0.36720 0.00005 -0.01215 0.02693 0.01478 -0.35243 D57 -2.40741 0.00023 -0.01184 0.02684 0.01500 -2.39241 D58 -0.00003 0.00035 0.00436 0.01187 0.01622 0.01619 D59 -3.13002 0.00002 -0.00113 0.01204 0.01091 -3.11911 D60 3.10574 0.00029 0.00130 -0.01416 -0.01285 3.09289 D61 -0.02425 -0.00005 -0.00418 -0.01399 -0.01816 -0.04241 D62 1.40469 0.00009 -0.01843 0.02414 0.00571 1.41040 D63 -2.74761 0.00027 -0.01843 0.02456 0.00614 -2.74147 D64 -0.70643 0.00019 -0.01969 0.02540 0.00572 -0.70071 D65 -1.63813 -0.00007 -0.00905 0.00698 -0.00208 -1.64022 D66 0.49275 0.00011 -0.00905 0.00740 -0.00166 0.49110 D67 2.53394 0.00004 -0.01031 0.00823 -0.00207 2.53186 D68 0.03828 0.00037 0.00875 -0.00545 0.00330 0.04158 D69 -3.06675 -0.00065 -0.01394 -0.00420 -0.01814 -3.08489 D70 3.08084 0.00055 -0.00055 0.01173 0.01117 3.09202 D71 -0.02419 -0.00047 -0.02325 0.01299 -0.01027 -0.03445 D72 0.00244 -0.00006 0.02786 -0.02587 0.00199 0.00442 D73 -3.13998 -0.00011 0.02738 -0.02364 0.00374 -3.13624 D74 -3.10191 -0.00019 -0.00546 -0.00509 -0.01055 -3.11246 D75 0.03885 -0.00024 -0.00595 -0.00286 -0.00880 0.03006 D76 2.77351 -0.00071 -0.00373 0.00728 0.00362 2.77713 D77 0.74062 0.00071 0.00352 0.00627 0.00974 0.75036 D78 -1.41058 0.00002 0.00239 0.00244 0.00482 -1.40576 D79 -0.41897 -0.00014 0.00810 -0.01042 -0.00226 -0.42123 D80 -2.45185 0.00127 0.01535 -0.01143 0.00386 -2.44800 D81 1.68013 0.00059 0.01422 -0.01526 -0.00106 1.67907 D82 -0.03886 0.00012 0.00333 -0.01451 -0.01122 -0.05008 D83 3.13935 -0.00089 -0.01410 -0.02439 -0.03848 3.10087 D84 -3.13759 -0.00031 -0.00666 0.00063 -0.00605 3.13955 D85 0.04062 -0.00133 -0.02408 -0.00925 -0.03331 0.00731 D86 -3.13489 0.00030 0.00924 0.01825 0.02748 -3.10741 D87 0.04314 -0.00038 -0.01213 0.01513 0.00298 0.04612 D88 -0.03518 0.00094 0.01901 0.00379 0.02285 -0.01234 D89 -3.14034 0.00026 -0.00237 0.00067 -0.00166 3.14119 D90 -3.12782 -0.00031 0.00171 -0.00998 -0.00829 -3.13611 D91 0.01427 -0.00082 -0.01123 -0.00952 -0.02078 -0.00651 D92 0.01308 -0.00004 -0.00492 0.00343 -0.00147 0.01160 D93 3.11638 0.00066 0.01756 0.00666 0.02423 3.14061 D94 3.13892 -0.00013 -0.01263 0.01536 0.00271 -3.14155 D95 -0.00188 -0.00009 -0.01217 0.01323 0.00104 -0.00084 D96 0.00334 -0.00014 0.00135 -0.00898 -0.00766 -0.00431 D97 -3.13606 -0.00018 -0.00095 0.00554 0.00458 -3.13148 D98 -3.09768 -0.00133 -0.02580 -0.00972 -0.03552 -3.13320 D99 -0.00006 0.00002 -0.00485 0.00209 -0.00275 -0.00281 D100 -0.00226 0.00017 0.00720 0.00100 0.00820 0.00594 D101 3.13714 0.00021 0.00950 -0.01351 -0.00403 3.13311 D102 -0.68862 0.00642 0.01003 0.02263 0.03265 -0.65597 D103 -2.87795 0.00628 0.00056 0.02517 0.02572 -2.85223 D104 1.32748 0.00439 0.00914 0.01671 0.02585 1.35334 D105 1.41435 0.00168 0.00139 0.02329 0.02467 1.43902 D106 -0.77498 0.00154 -0.00808 0.02582 0.01775 -0.75723 D107 -2.85273 -0.00035 0.00050 0.01737 0.01787 -2.83485 D108 -2.73071 0.00186 0.00261 0.02068 0.02329 -2.70742 D109 1.36315 0.00173 -0.00685 0.02321 0.01636 1.37952 D110 -0.71460 -0.00017 0.00173 0.01476 0.01649 -0.69811 D111 -2.81385 -0.00383 0.01550 -0.02057 -0.00508 -2.81892 D112 -0.79824 0.00140 0.02297 -0.01476 0.00820 -0.79003 D113 1.30965 -0.00142 0.01940 -0.01328 0.00610 1.31575 D114 1.35069 -0.00196 0.01962 -0.02298 -0.00336 1.34733 D115 -2.91689 0.00327 0.02709 -0.01717 0.00993 -2.90696 D116 -0.80901 0.00045 0.02351 -0.01570 0.00783 -0.80118 D117 -0.76910 -0.00242 0.01816 -0.02101 -0.00285 -0.77195 D118 1.24651 0.00281 0.02564 -0.01520 0.01043 1.25695 D119 -2.92879 -0.00001 0.02206 -0.01373 0.00833 -2.92046 D120 -0.94554 0.00164 0.00713 -0.00666 0.00047 -0.94507 D121 -3.04340 0.00178 0.00738 -0.00591 0.00147 -3.04193 D122 1.14911 0.00170 0.00697 -0.00535 0.00162 1.15073 D123 1.08216 -0.00273 0.00408 -0.00248 0.00159 1.08375 D124 -1.01570 -0.00260 0.00434 -0.00174 0.00258 -1.01312 D125 -3.10637 -0.00268 0.00392 -0.00118 0.00273 -3.10364 D126 -3.08358 0.00092 0.00769 -0.00327 0.00443 -3.07914 D127 1.10175 0.00105 0.00795 -0.00253 0.00543 1.10718 D128 -0.98892 0.00097 0.00754 -0.00196 0.00558 -0.98334 D129 1.01361 -0.00031 -0.00329 0.02167 0.01838 1.03198 D130 3.10698 -0.00049 -0.00636 0.02261 0.01625 3.12323 D131 -1.09626 -0.00029 -0.00539 0.02519 0.01979 -1.07647 D132 -0.96637 -0.00034 -0.00850 0.01795 0.00945 -0.95692 D133 1.12700 -0.00052 -0.01156 0.01889 0.00733 1.13433 D134 -3.07624 -0.00032 -0.01060 0.02147 0.01087 -3.06537 D135 -3.10209 0.00081 -0.00396 0.02036 0.01641 -3.08568 D136 -1.00872 0.00063 -0.00702 0.02130 0.01428 -0.99444 D137 1.07123 0.00083 -0.00606 0.02387 0.01782 1.08905 D138 -0.67487 -0.00037 -0.00528 -0.01923 -0.02452 -0.69939 D139 2.45498 0.00004 0.00027 -0.01936 -0.01910 2.43589 D140 1.55006 -0.00120 0.00070 -0.01218 -0.01145 1.53861 D141 -1.60327 -0.00080 0.00625 -0.01231 -0.00603 -1.60930 D142 -2.68102 0.00104 -0.00291 -0.00615 -0.00909 -2.69011 D143 0.44884 0.00144 0.00264 -0.00628 -0.00367 0.44517 D144 3.09873 -0.00015 -0.00961 -0.00412 -0.01374 3.08500 D145 0.99036 0.00007 -0.00705 -0.00510 -0.01215 0.97821 D146 -1.09130 0.00001 -0.00641 -0.00624 -0.01264 -1.10394 D147 -1.09345 -0.00025 -0.01126 -0.00317 -0.01443 -1.10788 D148 3.08137 -0.00003 -0.00871 -0.00414 -0.01284 3.06852 D149 0.99970 -0.00008 -0.00806 -0.00528 -0.01333 0.98637 D150 1.00028 -0.00015 -0.00991 -0.00375 -0.01367 0.98661 D151 -1.10809 0.00007 -0.00735 -0.00473 -0.01208 -1.12018 D152 3.09343 0.00002 -0.00671 -0.00587 -0.01257 3.08086 D153 -2.94478 -0.00025 -0.04131 0.00574 -0.03557 -2.98036 D154 -0.88006 -0.00028 -0.04058 0.00684 -0.03374 -0.91380 D155 1.17027 -0.00025 -0.03929 0.00567 -0.03362 1.13665 D156 -0.83025 -0.00010 -0.04086 0.00815 -0.03272 -0.86297 D157 1.23447 -0.00014 -0.04013 0.00925 -0.03089 1.20358 D158 -2.99838 -0.00010 -0.03884 0.00807 -0.03077 -3.02915 D159 1.23140 0.00005 -0.03925 0.00793 -0.03132 1.20008 D160 -2.98706 0.00001 -0.03852 0.00903 -0.02949 -3.01656 D161 -0.93674 0.00005 -0.03723 0.00785 -0.02937 -0.96611 D162 0.89553 -0.00073 -0.02773 0.04261 0.01479 0.91032 D163 2.94834 -0.00192 -0.02194 0.04053 0.01869 2.96703 D164 -1.18134 -0.00116 -0.03571 0.05265 0.01697 -1.16437 D165 -1.19556 0.00157 -0.03407 0.04534 0.01113 -1.18443 D166 0.85724 0.00037 -0.02828 0.04326 0.01503 0.87227 D167 3.01075 0.00113 -0.04205 0.05538 0.01331 3.02406 D168 2.95823 0.00152 -0.02458 0.03901 0.01435 2.97258 D169 -1.27215 0.00033 -0.01879 0.03693 0.01825 -1.25390 D170 0.88135 0.00109 -0.03256 0.04906 0.01653 0.89789 D171 0.64247 -0.00035 0.02619 -0.05214 -0.02595 0.61652 D172 -2.53547 0.00066 0.04875 -0.05340 -0.00465 -2.54012 D173 -1.43801 -0.00075 0.02381 -0.05311 -0.02929 -1.46730 D174 1.66724 0.00026 0.04638 -0.05437 -0.00799 1.65924 D175 2.78879 -0.00031 0.02332 -0.05158 -0.02826 2.76053 D176 -0.38915 0.00070 0.04589 -0.05285 -0.00696 -0.39611 D177 2.77274 -0.00067 0.00913 0.00082 0.00998 2.78273 D178 0.64256 -0.00133 0.01504 -0.00465 0.01042 0.65298 D179 -1.29976 -0.00058 0.01460 -0.00235 0.01226 -1.28750 D180 -1.46768 -0.00116 0.00448 -0.00222 0.00226 -1.46542 D181 2.68532 -0.00182 0.01039 -0.00770 0.00269 2.68801 D182 0.74300 -0.00107 0.00995 -0.00540 0.00453 0.74753 D183 0.67349 0.00039 0.01028 -0.00048 0.00978 0.68327 D184 -1.45669 -0.00027 0.01619 -0.00595 0.01022 -1.44647 D185 2.88417 0.00047 0.01575 -0.00365 0.01206 2.89623 D186 -1.65232 -0.00201 -0.02492 0.03322 0.00828 -1.64404 D187 0.36637 -0.00022 -0.02226 0.03257 0.01035 0.37672 D188 2.46246 -0.00104 -0.01735 0.03320 0.01590 2.47836 D189 2.54365 0.00161 -0.03122 0.03504 0.00377 2.54741 D190 -1.72085 0.00340 -0.02857 0.03439 0.00583 -1.71501 D191 0.37524 0.00257 -0.02366 0.03502 0.01139 0.38663 D192 0.39943 -0.00040 -0.02300 0.03192 0.00894 0.40838 D193 2.41813 0.00139 -0.02034 0.03127 0.01101 2.42913 D194 -1.76897 0.00057 -0.01543 0.03190 0.01656 -1.75241 D195 -0.71012 -0.00095 -0.00269 -0.01663 -0.01930 -0.72942 D196 -2.76940 0.00012 0.00809 -0.01866 -0.01057 -2.77997 D197 1.38818 0.00035 0.00932 -0.02064 -0.01134 1.37684 D198 1.46571 -0.00077 -0.00638 -0.01509 -0.02146 1.44425 D199 -0.59357 0.00031 0.00441 -0.01711 -0.01273 -0.60630 D200 -2.71917 0.00054 0.00563 -0.01910 -0.01350 -2.73267 D201 -2.87393 -0.00091 -0.00907 -0.01538 -0.02441 -2.89834 D202 1.34998 0.00017 0.00172 -0.01740 -0.01568 1.33430 D203 -0.77563 0.00040 0.00295 -0.01939 -0.01645 -0.79208 D204 0.00127 -0.00025 0.00062 -0.01206 -0.01143 -0.01016 D205 -3.14084 0.00029 0.01421 -0.01255 0.00163 -3.13920 D206 -3.14114 -0.00029 0.00014 -0.00985 -0.00969 3.13235 D207 -0.00006 0.00024 0.01372 -0.01034 0.00337 0.00331 D208 -0.03505 0.00135 0.02249 0.01190 0.03437 -0.00068 D209 3.10695 0.00093 0.01186 0.01228 0.02413 3.13107 D210 -3.14090 0.00020 0.00547 0.00228 0.00773 -3.13318 D211 0.00109 -0.00022 -0.00515 0.00266 -0.00252 -0.00142 Item Value Threshold Converged? Maximum Force 0.022843 0.002500 NO RMS Force 0.002967 0.001667 NO Maximum Displacement 0.598631 0.010000 NO RMS Displacement 0.120572 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H36N7O16P3S)] Deg. of freedom 246 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -12.307079 -1.565774 -1.878563 2 15 0 0.755297 4.051412 -0.592589 3 15 0 3.357864 3.179242 -0.883144 4 15 0 8.147856 -1.671454 0.178291 5 8 0 2.016071 3.137827 0.041798 6 8 0 -0.404875 3.907303 0.461635 7 8 0 4.310672 2.144072 -0.151305 8 8 0 6.594408 -2.081629 0.241358 9 8 0 0.301010 3.175351 -1.851229 10 8 0 4.041941 4.585254 -0.550229 11 8 0 8.790047 -2.636282 1.292218 12 8 0 8.609467 -2.361160 -1.200127 13 8 0 -1.454829 0.485399 2.570073 14 8 0 4.600816 -3.527060 -0.875356 15 8 0 3.971958 -0.386514 0.780297 16 8 0 1.214008 5.432867 -0.857326 17 8 0 3.021882 2.897658 -2.308514 18 8 0 8.445869 -0.226004 0.309730 19 8 0 -3.577242 -0.783122 1.262595 20 8 0 -8.916701 -0.475686 1.341517 21 7 0 -4.956528 0.776541 2.146606 22 7 0 -8.389407 -1.150890 -0.764333 23 7 0 -2.205029 -3.143570 0.044090 24 7 0 2.208616 -1.846632 0.572454 25 7 0 0.073223 -1.286099 0.990724 26 7 0 -0.514536 -4.494064 -0.796242 27 7 0 1.831674 -3.968720 -0.604943 28 6 0 -2.174393 2.195627 0.889128 29 6 0 -2.535595 1.248295 2.097362 30 6 0 -10.727601 -0.701187 -1.467586 31 6 0 -0.752093 2.703286 1.215596 32 6 0 -9.691669 -1.746027 -1.034707 33 6 0 -6.173997 -0.002075 1.946426 34 6 0 4.962847 1.077134 -0.876070 35 6 0 -6.724009 0.108239 0.517676 36 6 0 -2.192705 1.460984 -0.463937 37 6 0 -3.158096 3.380618 0.852434 38 6 0 3.666735 -1.753003 0.607131 39 6 0 5.203471 -0.059312 0.109436 40 6 0 4.370649 -2.169982 -0.703415 41 6 0 5.670449 -1.354357 -0.589821 42 6 0 -3.727754 0.320771 1.793362 43 6 0 -8.108455 -0.531517 0.420298 44 6 0 -0.896987 -3.371857 -0.142372 45 6 0 1.431669 -2.860682 0.044402 46 6 0 0.112868 -2.491804 0.314767 47 6 0 1.332554 -0.941948 1.131342 48 6 0 0.787506 -4.721447 -0.981880 49 1 0 -13.048563 -0.452015 -2.055345 50 1 0 1.101494 2.994892 -2.406535 51 1 0 3.441215 5.309224 -0.824211 52 1 0 8.831405 -2.190947 2.154993 53 1 0 9.425329 -1.952014 -1.534393 54 1 0 -1.195332 -0.211230 1.921124 55 1 0 3.710281 -3.953720 -0.897310 56 1 0 -5.026097 1.667484 2.616842 57 1 0 -7.701619 -1.128589 -1.503728 58 1 0 -2.855837 -3.828498 -0.312026 59 1 0 -2.559585 -2.306757 0.505971 60 1 0 -2.805882 1.904737 2.935929 61 1 0 -10.890796 -0.000830 -0.645700 62 1 0 -10.369440 -0.153286 -2.344613 63 1 0 -0.682625 3.008762 2.262269 64 1 0 -0.003622 1.934412 1.032139 65 1 0 -9.563341 -2.504989 -1.813345 66 1 0 -10.031038 -2.244435 -0.122629 67 1 0 -6.932142 0.340417 2.653110 68 1 0 -5.947587 -1.046681 2.176472 69 1 0 4.329713 0.768280 -1.712837 70 1 0 5.922820 1.440432 -1.257069 71 1 0 -6.827559 1.168562 0.249697 72 1 0 -6.015357 -0.339305 -0.187517 73 1 0 -3.129636 3.961825 1.782740 74 1 0 -1.550184 0.575335 -0.449052 75 1 0 -1.840732 2.122321 -1.258835 76 1 0 -3.204731 1.131965 -0.719851 77 1 0 -2.913072 4.060503 0.031542 78 1 0 -4.183886 3.027393 0.698543 79 1 0 4.044561 -2.359307 1.441818 80 1 0 5.932313 0.258735 0.857670 81 1 0 3.788655 -1.728627 -1.532554 82 1 0 6.119336 -1.180872 -1.572442 83 1 0 1.690551 -0.046412 1.616463 84 1 0 1.034542 -5.633074 -1.521694 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0827647 0.0206566 0.0177019 808 basis functions, 1584 primitive gaussians, 808 cartesian basis functions 200 alpha electrons 200 beta electrons nuclear repulsion energy 7627.4324853339 Hartrees. NAtoms= 84 NActive= 84 NUniq= 84 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) (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) (A) (A) (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= 9.98D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -3831.29981070 A.U. after 12 cycles Convg = 0.7526D-08 -V/T = 2.0071 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.014313439 RMS 0.001626181 Step number 65 out of a maximum of 457 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.07D+00 RLast= 2.47D-01 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00178 0.00215 0.00238 0.00255 0.00275 Eigenvalues --- 0.00323 0.00345 0.00364 0.00519 0.00559 Eigenvalues --- 0.00658 0.00786 0.00917 0.00960 0.01228 Eigenvalues --- 0.01569 0.01703 0.01790 0.01890 0.01913 Eigenvalues --- 0.02006 0.02109 0.02190 0.02222 0.02239 Eigenvalues --- 0.02342 0.02403 0.02441 0.02468 0.02576 Eigenvalues --- 0.02709 0.02772 0.02858 0.02881 0.02906 Eigenvalues --- 0.02967 0.03142 0.03214 0.03378 0.03553 Eigenvalues --- 0.03800 0.04199 0.04387 0.04486 0.04504 Eigenvalues --- 0.04519 0.04584 0.04710 0.04930 0.05074 Eigenvalues --- 0.05116 0.05168 0.05173 0.05293 0.05363 Eigenvalues --- 0.05404 0.05416 0.05438 0.05480 0.05502 Eigenvalues --- 0.05527 0.05547 0.05574 0.05626 0.05642 Eigenvalues --- 0.05688 0.05757 0.05778 0.05798 0.05982 Eigenvalues --- 0.06144 0.06545 0.06752 0.06950 0.07259 Eigenvalues --- 0.07613 0.08735 0.09215 0.09249 0.09522 Eigenvalues --- 0.09778 0.09879 0.10778 0.10888 0.11671 Eigenvalues --- 0.11927 0.12279 0.12726 0.12967 0.12995 Eigenvalues --- 0.13281 0.13551 0.13694 0.13743 0.14091 Eigenvalues --- 0.14240 0.14331 0.14912 0.15237 0.15451 Eigenvalues --- 0.15690 0.15792 0.15888 0.15956 0.15975 Eigenvalues --- 0.15990 0.16001 0.16007 0.16013 0.16025 Eigenvalues --- 0.16052 0.16081 0.16090 0.16145 0.16180 Eigenvalues --- 0.16212 0.16306 0.16638 0.16743 0.17088 Eigenvalues --- 0.17464 0.17745 0.18152 0.18295 0.18954 Eigenvalues --- 0.19762 0.20179 0.20760 0.21054 0.21554 Eigenvalues --- 0.21748 0.21961 0.21981 0.22067 0.22078 Eigenvalues --- 0.22260 0.22320 0.22582 0.22683 0.23000 Eigenvalues --- 0.23239 0.23643 0.23988 0.24520 0.24782 Eigenvalues --- 0.24896 0.24973 0.25219 0.25371 0.25463 Eigenvalues --- 0.25703 0.25908 0.26017 0.26082 0.26305 Eigenvalues --- 0.26421 0.26757 0.26983 0.27591 0.27828 Eigenvalues --- 0.28000 0.28095 0.28860 0.30435 0.31309 Eigenvalues --- 0.33867 0.33953 0.34045 0.34130 0.34136 Eigenvalues --- 0.34222 0.34238 0.34288 0.34300 0.34332 Eigenvalues --- 0.34399 0.34437 0.34476 0.34486 0.34511 Eigenvalues --- 0.34563 0.34594 0.34637 0.34677 0.34798 Eigenvalues --- 0.34994 0.35264 0.35834 0.36613 0.36931 Eigenvalues --- 0.38309 0.38806 0.39481 0.40119 0.41289 Eigenvalues --- 0.41362 0.43566 0.43895 0.44326 0.45281 Eigenvalues --- 0.46684 0.47658 0.48357 0.49647 0.50307 Eigenvalues --- 0.50815 0.51563 0.51600 0.52273 0.52797 Eigenvalues --- 0.53287 0.54382 0.55256 0.55752 0.57672 Eigenvalues --- 0.59048 0.60993 0.61099 0.61879 0.63980 Eigenvalues --- 0.65012 0.65649 0.67525 0.68180 0.70362 Eigenvalues --- 0.71938 0.76462 0.76654 0.77178 0.78982 Eigenvalues --- 0.85263 0.89215 0.93465 0.94060 0.94583 Eigenvalues --- 0.95620 0.97312 0.98953 0.99204 1.00091 Eigenvalues --- 1.00724 1.01144 1.02492 1.47119 2.47966 Eigenvalues --- 17.999721000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.16381 -0.19426 0.10228 -0.16649 -0.00090 DIIS coeff's: -0.07093 -0.31362 0.08765 0.00946 -0.01895 DIIS coeff's: 0.06502 0.37443 -0.03750 Cosine: 0.044 > 0.000 Length: 6.507 GDIIS step was calculated using 13 of the last 64 vectors. Iteration 1 RMS(Cart)= 0.15381851 RMS(Int)= 0.00200566 Iteration 2 RMS(Cart)= 0.00475867 RMS(Int)= 0.00046770 Iteration 3 RMS(Cart)= 0.00000861 RMS(Int)= 0.00046768 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00046768 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.49020 -0.00003 -0.00033 0.00020 -0.00013 3.49007 R2 2.55044 -0.00009 0.00003 -0.00044 -0.00041 2.55002 R3 3.17712 -0.00670 -0.00541 -0.00376 -0.00917 3.16795 R4 2.97483 -0.00102 0.00611 -0.00425 0.00186 2.97669 R5 3.02240 0.00093 0.00255 -0.00108 0.00147 3.02387 R6 2.79585 0.00163 -0.00169 0.00420 0.00251 2.79836 R7 3.08068 0.00258 -0.00791 0.01040 0.00248 3.08317 R8 2.99688 -0.00157 -0.00117 -0.00104 -0.00220 2.99467 R9 3.02100 -0.00213 -0.00128 -0.00386 -0.00514 3.01586 R10 2.81807 -0.00046 0.00004 -0.00026 -0.00022 2.81785 R11 3.03854 -0.00009 0.00158 -0.00099 0.00059 3.03912 R12 3.03778 -0.00004 0.00203 -0.00100 0.00103 3.03881 R13 3.04053 0.00053 0.00193 -0.00006 0.00187 3.04240 R14 2.79999 -0.00022 0.00030 -0.00056 -0.00026 2.79973 R15 2.76358 0.00078 -0.00152 0.00287 0.00135 2.76492 R16 2.73127 -0.00110 0.00138 -0.00157 -0.00020 2.73108 R17 2.72113 0.00001 0.00040 0.00028 0.00069 2.72182 R18 1.87236 -0.00059 0.00086 -0.00121 -0.00035 1.87201 R19 1.85161 0.00219 -0.00030 0.00542 0.00513 1.85674 R20 1.83646 -0.00007 0.00031 -0.00002 0.00029 1.83674 R21 1.83680 -0.00005 0.00025 0.00001 0.00026 1.83706 R22 2.65473 -0.00014 0.00125 -0.00026 0.00098 2.65571 R23 1.86477 -0.00032 -0.00265 0.00097 -0.00168 1.86310 R24 2.62134 -0.00001 0.00041 0.00018 0.00058 2.62192 R25 1.86650 -0.00004 0.00110 -0.00122 -0.00012 1.86639 R26 2.66608 -0.00183 0.00073 0.00106 0.00117 2.66725 R27 2.72130 -0.00063 -0.00056 0.00316 0.00333 2.72463 R28 2.33207 0.00005 0.00014 -0.00087 -0.00074 2.33133 R29 2.31831 -0.00019 0.00012 -0.00022 -0.00010 2.31820 R30 2.75702 0.00031 0.00112 0.00061 0.00174 2.75876 R31 2.56502 -0.00009 -0.00272 0.00073 -0.00199 2.56303 R32 1.90829 0.00019 -0.00006 0.00048 0.00042 1.90870 R33 2.75354 -0.00006 0.00024 -0.00035 -0.00011 2.75343 R34 2.58133 -0.00004 -0.00002 -0.00033 -0.00036 2.58098 R35 1.90877 -0.00008 -0.00019 0.00019 -0.00000 1.90877 R36 2.53382 0.00166 0.00365 0.00055 0.00420 2.53802 R37 1.90806 -0.00029 0.00002 0.00013 0.00015 1.90821 R38 1.92650 -0.00081 -0.00421 -0.00033 -0.00455 1.92196 R39 2.76190 0.00236 -0.00114 0.00345 0.00231 2.76421 R40 2.61219 0.00096 -0.00040 0.00073 0.00035 2.61253 R41 2.60364 0.00070 0.00315 -0.00193 0.00125 2.60489 R42 2.61317 -0.00091 0.00160 -0.00007 0.00150 2.61467 R43 2.48133 -0.00020 0.00016 0.00137 0.00153 2.48286 R44 2.55858 -0.00046 -0.00149 -0.00021 -0.00170 2.55688 R45 2.52226 0.00054 0.00017 -0.00026 -0.00009 2.52217 R46 2.54195 -0.00022 -0.00025 -0.00009 -0.00033 2.54161 R47 2.53460 0.00060 -0.00042 0.00078 0.00037 2.53497 R48 2.98058 -0.00017 -0.00565 0.00075 -0.00490 2.97568 R49 2.91976 -0.00105 -0.00162 -0.00509 -0.00671 2.91305 R50 2.90970 -0.00015 0.00041 -0.00066 -0.00025 2.90945 R51 2.91117 -0.00017 -0.00052 0.00061 0.00009 2.91127 R52 2.91163 0.00014 0.00202 0.00054 0.00255 2.91418 R53 2.07626 0.00003 0.00159 -0.00038 0.00120 2.07747 R54 2.89827 0.00013 0.00020 0.00010 0.00030 2.89857 R55 2.06372 0.00013 0.00011 0.00047 0.00058 2.06430 R56 2.06806 -0.00007 -0.00003 0.00001 -0.00001 2.06805 R57 2.06462 -0.00025 0.00092 -0.00010 0.00081 2.06543 R58 2.05714 0.00015 -0.00020 -0.00038 -0.00058 2.05656 R59 2.06903 0.00001 -0.00001 0.00007 0.00006 2.06908 R60 2.06618 -0.00017 -0.00010 -0.00026 -0.00036 2.06582 R61 2.90060 0.00038 -0.00063 0.00004 -0.00058 2.90001 R62 2.06274 -0.00005 -0.00021 -0.00037 -0.00057 2.06216 R63 2.06610 0.00010 0.00040 0.00074 0.00114 2.06725 R64 2.87874 -0.00047 -0.00342 0.00240 -0.00102 2.87771 R65 2.06701 -0.00010 0.00013 -0.00038 -0.00026 2.06675 R66 2.06896 -0.00022 -0.00061 0.00040 -0.00021 2.06876 R67 2.88792 -0.00006 0.00026 0.00045 0.00071 2.88863 R68 2.07597 0.00000 0.00070 0.00007 0.00076 2.07673 R69 2.06990 -0.00001 -0.00027 -0.00008 -0.00035 2.06955 R70 2.06787 0.00030 -0.00058 0.00119 0.00060 2.06848 R71 2.06414 0.00057 0.00007 0.00103 0.00110 2.06524 R72 2.06832 0.00014 -0.00021 0.00043 0.00022 2.06854 R73 2.07361 0.00014 0.00087 -0.00012 0.00076 2.07436 R74 2.06676 -0.00043 0.00017 -0.00090 -0.00073 2.06603 R75 2.07069 0.00001 -0.00030 0.00015 -0.00015 2.07054 R76 2.91955 0.00064 0.00147 -0.00200 -0.00170 2.91785 R77 2.07617 0.00007 0.00060 -0.00012 0.00048 2.07665 R78 2.91788 0.00003 0.00310 -0.00707 -0.00286 2.91502 R79 2.06337 0.00042 0.00120 -0.00028 0.00092 2.06429 R80 2.90774 0.00260 0.00313 -0.00207 0.00101 2.90876 R81 2.08811 -0.00015 -0.00054 -0.00021 -0.00074 2.08737 R82 2.06762 0.00004 0.00015 -0.00006 0.00009 2.06771 R83 2.67466 -0.00083 -0.00199 -0.00007 -0.00207 2.67259 R84 2.63778 0.00099 0.00092 -0.00075 0.00014 2.63792 R85 2.04011 -0.00002 -0.00004 0.00038 0.00034 2.04045 R86 2.05580 -0.00013 -0.00000 0.00007 0.00007 2.05587 A1 1.68371 -0.00008 0.00015 -0.00084 -0.00069 1.68302 A2 1.82371 -0.00595 -0.00491 0.00542 0.00053 1.82425 A3 1.78472 0.00026 -0.00062 0.00170 0.00125 1.78597 A4 1.92027 0.00252 0.00586 -0.00794 -0.00197 1.91829 A5 1.84163 -0.00214 -0.00386 0.00438 0.00055 1.84218 A6 2.01951 0.00399 -0.00101 -0.00302 -0.00409 2.01542 A7 2.04733 0.00012 0.00322 0.00069 0.00404 2.05136 A8 1.78861 -0.00602 -0.00475 0.00591 0.00114 1.78976 A9 1.83008 0.00490 0.00268 -0.00905 -0.00638 1.82370 A10 1.93057 -0.00257 0.00313 -0.00863 -0.00554 1.92503 A11 1.79353 0.00386 0.00129 0.00156 0.00282 1.79635 A12 2.04114 -0.00071 0.00193 0.00059 0.00251 2.04365 A13 2.05051 0.00050 -0.00434 0.00882 0.00449 2.05500 A14 1.77794 -0.00035 -0.00079 -0.00176 -0.00255 1.77540 A15 1.77361 0.00021 0.00066 -0.00179 -0.00113 1.77249 A16 2.02605 0.00027 0.00143 0.00327 0.00471 2.03076 A17 1.79441 0.00012 0.00053 0.00137 0.00189 1.79630 A18 2.03051 -0.00018 -0.00150 -0.00146 -0.00296 2.02755 A19 2.02247 -0.00007 -0.00023 0.00001 -0.00022 2.02225 A20 1.97070 0.00879 0.02744 -0.01790 0.00954 1.98024 A21 2.20882 -0.01431 -0.01919 0.00040 -0.01880 2.19002 A22 2.11946 -0.00624 -0.00745 0.00249 -0.00496 2.11450 A23 2.05832 0.00081 -0.00103 0.00580 0.00477 2.06309 A24 1.88740 0.00018 0.00453 -0.00392 0.00061 1.88800 A25 1.90632 -0.00076 0.00352 -0.01213 -0.00860 1.89771 A26 1.93602 -0.00008 -0.00250 0.00029 -0.00220 1.93382 A27 1.93370 -0.00003 -0.00161 0.00107 -0.00054 1.93316 A28 1.94378 -0.00150 -0.00782 -0.01373 -0.02155 1.92222 A29 1.85017 -0.00041 -0.00242 0.00104 -0.00138 1.84879 A30 1.92614 0.00175 -0.00699 0.00383 0.00201 1.92814 A31 2.14186 -0.00028 -0.00173 -0.00365 -0.00465 2.13721 A32 2.06833 0.00035 0.00003 0.00179 0.00255 2.07088 A33 2.07123 -0.00006 0.00029 0.00053 0.00156 2.07279 A34 2.12932 0.00008 -0.00103 0.00150 0.00043 2.12975 A35 2.07345 -0.00000 0.00113 -0.00062 0.00047 2.07392 A36 2.07690 -0.00007 -0.00003 0.00036 0.00029 2.07718 A37 2.05358 0.00037 0.00356 0.00132 0.00645 2.06003 A38 2.14366 -0.00060 -0.00682 -0.00144 -0.00669 2.13696 A39 2.08569 0.00023 -0.00094 -0.00012 0.00051 2.08619 A40 2.23548 0.00559 -0.00286 0.00161 -0.00138 2.23410 A41 2.19281 -0.00455 0.00325 -0.00158 0.00152 2.19433 A42 1.85382 -0.00104 -0.00080 -0.00039 -0.00128 1.85254 A43 1.82697 -0.00022 -0.00247 0.00212 -0.00037 1.82660 A44 2.07593 -0.00041 -0.00152 -0.00108 -0.00263 2.07331 A45 1.94599 0.00026 0.00194 0.00044 0.00237 1.94836 A46 1.81965 -0.00008 0.00398 -0.00407 -0.00002 1.81964 A47 1.96478 -0.00036 -0.00573 0.00287 -0.00282 1.96196 A48 1.91136 0.00044 0.00527 -0.00162 0.00361 1.91497 A49 1.93199 -0.00094 -0.00490 -0.00085 -0.00574 1.92625 A50 1.91783 0.00091 -0.00141 0.00334 0.00195 1.91977 A51 1.91610 0.00008 0.00277 0.00024 0.00296 1.91905 A52 1.99079 -0.00085 -0.01112 0.00589 -0.00523 1.98556 A53 1.91213 -0.00011 -0.00894 0.00109 -0.00771 1.90442 A54 1.83060 0.00032 0.01063 -0.00327 0.00713 1.83774 A55 1.96884 0.00007 0.00551 -0.00334 0.00256 1.97140 A56 1.85683 0.00050 0.00728 -0.00111 0.00604 1.86287 A57 1.89643 0.00016 -0.00239 0.00045 -0.00186 1.89457 A58 1.89814 0.00012 0.00024 0.00081 0.00106 1.89920 A59 1.91759 -0.00017 -0.00033 -0.00109 -0.00142 1.91617 A60 1.91338 -0.00000 0.00011 -0.00055 -0.00043 1.91295 A61 1.90225 0.00015 -0.00016 0.00123 0.00107 1.90331 A62 1.92432 -0.00007 0.00011 0.00028 0.00038 1.92470 A63 1.90812 -0.00001 0.00003 -0.00067 -0.00065 1.90747 A64 1.96074 0.00187 -0.00645 0.00183 -0.00463 1.95611 A65 1.82205 0.00028 0.00503 0.00173 0.00675 1.82880 A66 1.90855 -0.00135 0.00292 -0.00309 -0.00012 1.90843 A67 1.93138 0.00148 0.00181 -0.00074 0.00105 1.93243 A68 1.94470 -0.00234 -0.00574 0.00028 -0.00547 1.93922 A69 1.89148 0.00018 0.00339 -0.00001 0.00341 1.89489 A70 1.95820 0.00008 0.00018 -0.00045 -0.00028 1.95793 A71 1.88634 -0.00012 -0.00004 -0.00049 -0.00053 1.88581 A72 1.88472 0.00001 -0.00072 0.00003 -0.00069 1.88403 A73 1.92910 0.00008 0.00038 0.00089 0.00127 1.93037 A74 1.91383 -0.00007 0.00010 -0.00029 -0.00019 1.91364 A75 1.88981 0.00001 0.00007 0.00032 0.00039 1.89021 A76 1.96967 0.00031 0.00352 -0.00182 0.00169 1.97137 A77 1.90002 -0.00019 -0.00202 0.00173 -0.00030 1.89973 A78 1.88412 -0.00009 -0.00090 -0.00056 -0.00146 1.88266 A79 1.90837 -0.00002 -0.00098 0.00037 -0.00062 1.90775 A80 1.91635 -0.00013 -0.00071 0.00029 -0.00042 1.91594 A81 1.88325 0.00010 0.00101 0.00007 0.00109 1.88434 A82 1.87295 -0.00362 0.00245 0.00395 0.00641 1.87936 A83 1.90802 -0.00085 -0.00161 0.00189 0.00029 1.90831 A84 1.90201 0.00328 0.00018 -0.00359 -0.00342 1.89859 A85 1.95593 -0.00133 -0.00601 0.00041 -0.00560 1.95033 A86 1.91153 0.00305 0.00163 0.00212 0.00376 1.91529 A87 1.91241 -0.00044 0.00339 -0.00472 -0.00133 1.91108 A88 1.93247 0.00023 -0.00140 0.00504 0.00364 1.93611 A89 1.90732 0.00004 0.00079 0.00041 0.00121 1.90853 A90 1.91567 0.00000 0.00255 -0.00142 0.00112 1.91680 A91 1.87876 -0.00005 -0.00176 0.00198 0.00022 1.87898 A92 1.95415 -0.00021 0.00144 -0.00482 -0.00340 1.95075 A93 1.87371 -0.00001 -0.00171 -0.00122 -0.00294 1.87077 A94 1.94682 -0.00011 -0.00286 0.00091 -0.00195 1.94486 A95 1.92495 0.00019 0.00090 0.00033 0.00123 1.92617 A96 1.93895 -0.00018 0.00082 -0.00168 -0.00086 1.93809 A97 1.88675 -0.00010 -0.00091 -0.00014 -0.00106 1.88569 A98 1.87843 0.00022 0.00259 0.00062 0.00321 1.88163 A99 1.88578 -0.00001 -0.00048 -0.00002 -0.00049 1.88528 A100 1.95053 -0.00022 -0.00001 -0.00097 -0.00098 1.94955 A101 1.93157 -0.00004 -0.00163 -0.00058 -0.00221 1.92936 A102 1.93174 0.00012 0.00020 0.00164 0.00184 1.93359 A103 1.87682 0.00011 -0.00058 0.00084 0.00027 1.87709 A104 1.89029 0.00009 0.00138 -0.00061 0.00078 1.89107 A105 1.88043 -0.00006 0.00068 -0.00032 0.00036 1.88079 A106 1.85542 -0.00250 0.00370 0.00606 0.00919 1.86461 A107 1.84104 -0.00112 -0.00157 0.00309 0.00269 1.84372 A108 1.94643 0.00076 -0.00147 -0.00386 -0.00546 1.94097 A109 2.00109 0.00369 0.00180 -0.00487 -0.00381 1.99728 A110 1.90262 -0.00010 -0.00061 0.00013 -0.00029 1.90233 A111 1.91647 -0.00076 -0.00178 -0.00048 -0.00220 1.91427 A112 1.91325 -0.00202 -0.00130 0.00438 0.00200 1.91526 A113 1.85359 0.00037 0.00029 -0.00253 0.00096 1.85455 A114 1.89419 -0.00045 0.00256 -0.00079 0.00081 1.89500 A115 1.96113 0.00045 -0.00022 0.00045 -0.00121 1.95991 A116 1.90864 0.00091 0.00348 -0.00658 -0.00232 1.90632 A117 1.93132 0.00065 -0.00480 0.00527 -0.00003 1.93129 A118 2.03174 -0.00047 -0.00203 -0.00252 -0.00533 2.02641 A119 1.96878 0.00037 -0.00068 0.00167 0.00019 1.96898 A120 1.96616 0.00036 0.00028 0.00005 0.00069 1.96686 A121 1.75096 0.00096 0.00201 0.00168 0.00551 1.75647 A122 1.86370 -0.00020 0.00046 0.00079 0.00105 1.86475 A123 1.86355 -0.00107 0.00030 -0.00153 -0.00149 1.86206 A124 1.93506 0.00027 0.00013 -0.00185 -0.00255 1.93251 A125 1.89328 0.00121 0.00273 -0.00191 0.00000 1.89328 A126 1.91264 -0.00031 -0.00036 -0.00075 -0.00044 1.91220 A127 1.79521 -0.00170 0.00192 -0.00448 0.00088 1.79609 A128 1.97991 0.00056 -0.00117 0.00306 0.00080 1.98072 A129 1.94369 -0.00003 -0.00297 0.00563 0.00134 1.94503 A130 2.12081 0.00122 0.00615 -0.00094 0.00527 2.12608 A131 2.12819 -0.00106 -0.01108 0.00141 -0.00960 2.11858 A132 2.03417 -0.00016 0.00466 -0.00037 0.00435 2.03852 A133 2.13690 0.00009 -0.00025 0.00061 0.00030 2.13720 A134 2.12933 0.00005 -0.00207 0.00063 -0.00149 2.12784 A135 2.01685 -0.00013 0.00245 -0.00115 0.00124 2.01809 A136 2.07583 0.00090 -0.00273 0.00067 -0.00206 2.07377 A137 2.14750 -0.00098 -0.00064 -0.00112 -0.00175 2.14574 A138 2.05986 0.00007 0.00341 0.00045 0.00381 2.06367 A139 2.24152 0.00117 0.00163 -0.00093 0.00069 2.24221 A140 1.83712 -0.00002 -0.00033 0.00207 0.00171 1.83883 A141 2.20451 -0.00115 -0.00117 -0.00117 -0.00237 2.20214 A142 2.31797 -0.00132 -0.00049 0.00187 0.00141 2.31938 A143 1.93070 0.00034 0.00202 -0.00270 -0.00071 1.92999 A144 2.03446 0.00099 -0.00152 0.00089 -0.00065 2.03381 A145 1.97609 0.00094 0.00178 -0.00109 0.00068 1.97678 A146 2.11310 -0.00046 0.00087 -0.00004 0.00079 2.11389 A147 2.19392 -0.00048 -0.00252 0.00113 -0.00143 2.19249 A148 2.24560 0.00024 -0.00103 0.00048 -0.00056 2.24504 A149 2.01894 -0.00013 0.00061 -0.00042 0.00018 2.01912 A150 2.01856 -0.00010 0.00036 0.00008 0.00044 2.01901 D1 3.02088 0.00007 -0.00051 0.00893 0.00842 3.02929 D2 0.94013 -0.00007 -0.00027 0.00759 0.00732 0.94745 D3 -1.15716 0.00005 -0.00017 0.00943 0.00927 -1.14790 D4 -3.11384 -0.00668 -0.05938 0.02963 -0.02981 3.13953 D5 1.25278 -0.00253 -0.05350 0.02253 -0.03102 1.22176 D6 -0.93524 -0.00415 -0.06048 0.02485 -0.03552 -0.97076 D7 -0.66312 0.00310 -0.03100 0.04153 0.01059 -0.65253 D8 1.21167 0.00040 -0.03458 0.04698 0.01235 1.22402 D9 -2.77719 0.00184 -0.03430 0.04941 0.01509 -2.76209 D10 -0.92425 -0.00338 0.01744 0.00805 0.02554 -0.89871 D11 -2.82720 0.00370 0.02417 0.00011 0.02432 -2.80288 D12 1.17762 0.00004 0.02659 -0.00028 0.02622 1.20384 D13 -3.04606 0.00452 0.06604 -0.05856 0.00747 -3.03859 D14 1.36920 0.00090 0.06554 -0.05946 0.00603 1.37523 D15 -0.85756 -0.00144 0.06698 -0.05885 0.00819 -0.84937 D16 2.25176 -0.01009 0.07439 -0.04802 0.02636 2.27812 D17 -2.13556 -0.00554 0.07616 -0.05538 0.02076 -2.11480 D18 0.13758 -0.00208 0.07288 -0.04182 0.03108 0.16866 D19 -1.10291 0.00017 -0.03243 0.10056 0.06808 -1.03483 D20 -2.96722 0.00380 -0.02857 0.09649 0.06790 -2.89931 D21 1.04856 0.00104 -0.02925 0.08791 0.05872 1.10728 D22 3.08278 -0.00015 0.00541 0.01201 0.01742 3.10019 D23 -1.35148 -0.00005 0.00593 0.01248 0.01841 -1.33307 D24 0.85883 0.00018 0.00704 0.01316 0.02020 0.87903 D25 -1.62523 -0.00012 -0.00958 -0.00758 -0.01717 -1.64240 D26 2.82529 -0.00028 -0.01020 -0.00555 -0.01575 2.80955 D27 0.59583 -0.00017 -0.00931 -0.00568 -0.01499 0.58084 D28 2.79193 0.00023 0.00214 0.01053 0.01268 2.80461 D29 -1.65526 -0.00004 0.00165 0.00852 0.01016 -1.64509 D30 0.57927 -0.00023 -0.00003 0.00772 0.00768 0.58696 D31 -2.04700 0.00392 -0.03354 -0.03018 -0.06373 -2.11073 D32 2.14258 0.00097 -0.03532 -0.03134 -0.06671 2.07587 D33 0.12167 0.00123 -0.04334 -0.03081 -0.07409 0.04758 D34 -2.66876 0.00483 -0.01786 0.00888 -0.00900 -2.67775 D35 -0.54374 0.00053 -0.02460 0.01287 -0.01172 -0.55547 D36 1.54601 0.00146 -0.02133 0.00610 -0.01521 1.53080 D37 -1.48482 -0.00071 0.01041 -0.00074 0.01121 -1.47361 D38 2.83938 0.00051 0.00650 0.00659 0.01148 2.85087 D39 0.71400 -0.00002 0.00871 0.00133 0.01011 0.72410 D40 -1.22456 -0.00001 -0.12907 0.03151 -0.09718 -1.32173 D41 1.00121 -0.00068 -0.13638 0.03257 -0.10418 0.89704 D42 3.03398 -0.00038 -0.13810 0.03187 -0.10625 2.92773 D43 1.09020 -0.00021 0.00820 0.01161 0.01919 1.10939 D44 3.10087 0.00100 0.00891 0.01331 0.02287 3.12373 D45 -1.07087 0.00014 0.00901 0.01258 0.02157 -1.04931 D46 -2.57459 -0.00147 -0.03244 0.05156 0.01874 -2.55585 D47 -0.44279 0.00094 -0.02941 0.05061 0.02046 -0.42233 D48 1.63687 -0.00024 -0.03319 0.04983 0.01651 1.65338 D49 2.16195 -0.00132 0.04713 -0.06089 -0.01369 2.14826 D50 0.03932 -0.00095 0.04797 -0.06237 -0.01394 0.02538 D51 -2.03765 -0.00168 0.05214 -0.06677 -0.01485 -2.05250 D52 -1.43670 0.00015 0.01816 0.00460 0.02276 -1.41394 D53 2.72438 0.00010 0.01853 0.00412 0.02264 2.74701 D54 0.68440 0.00012 0.01890 0.00341 0.02230 0.70670 D55 1.76969 0.00012 0.00313 0.02875 0.03190 1.80158 D56 -0.35243 0.00007 0.00350 0.02827 0.03178 -0.32065 D57 -2.39241 0.00009 0.00387 0.02756 0.03144 -2.36096 D58 0.01619 0.00015 -0.00545 0.02078 0.01549 0.03168 D59 -3.11911 -0.00004 0.00763 0.00235 0.00983 -3.10929 D60 3.09289 0.00019 0.00959 -0.00337 0.00638 3.09927 D61 -0.04241 0.00000 0.02267 -0.02180 0.00071 -0.04170 D62 1.41040 0.00011 0.00301 0.01960 0.02262 1.43302 D63 -2.74147 0.00018 0.00358 0.02010 0.02368 -2.71780 D64 -0.70071 0.00014 0.00326 0.02023 0.02349 -0.67721 D65 -1.64022 0.00004 0.00218 0.00350 0.00567 -1.63454 D66 0.49110 0.00011 0.00274 0.00399 0.00673 0.49783 D67 2.53186 0.00006 0.00243 0.00412 0.00655 2.53841 D68 0.04158 0.00002 -0.00123 -0.00297 -0.00421 0.03737 D69 -3.08489 -0.00016 0.00076 -0.00941 -0.00864 -3.09353 D70 3.09202 0.00010 -0.00033 0.01312 0.01278 3.10480 D71 -0.03445 -0.00008 0.00167 0.00668 0.00835 -0.02611 D72 0.00442 0.00001 0.00421 -0.00772 -0.00351 0.00091 D73 -3.13624 0.00002 0.00740 -0.00961 -0.00220 -3.13845 D74 -3.11246 -0.00007 -0.03322 0.00350 -0.02973 3.14099 D75 0.03006 -0.00006 -0.03003 0.00161 -0.02842 0.00163 D76 2.77713 -0.00000 0.00322 0.01739 0.02097 2.79810 D77 0.75036 0.00099 0.00178 0.01230 0.01376 0.76411 D78 -1.40576 -0.00057 0.00332 0.01633 0.01958 -1.38618 D79 -0.42123 -0.00001 -0.01179 0.00758 -0.00383 -0.42505 D80 -2.44800 0.00098 -0.01323 0.00249 -0.01104 -2.45904 D81 1.67907 -0.00058 -0.01169 0.00652 -0.00522 1.67385 D82 -0.05008 -0.00014 -0.01149 -0.00855 -0.01994 -0.07002 D83 3.10087 -0.00009 -0.01872 -0.00590 -0.02450 3.07637 D84 3.13955 0.00001 0.00120 -0.00020 0.00093 3.14048 D85 0.00731 0.00005 -0.00603 0.00245 -0.00362 0.00369 D86 -3.10741 -0.00020 0.01665 0.00754 0.02433 -3.08308 D87 0.04612 -0.00012 0.01191 0.00721 0.01924 0.06536 D88 -0.01234 0.00001 0.00442 -0.00043 0.00397 -0.00836 D89 3.14119 0.00009 -0.00032 -0.00076 -0.00112 3.14007 D90 -3.13611 -0.00002 -0.01128 -0.00305 -0.01437 3.13271 D91 -0.00651 0.00011 -0.00333 0.00337 0.00001 -0.00651 D92 0.01160 -0.00007 -0.00071 -0.00177 -0.00246 0.00915 D93 3.14061 -0.00016 0.00427 -0.00143 0.00292 -3.13966 D94 -3.14155 -0.00015 0.00937 -0.00575 0.00362 -3.13794 D95 -0.00084 -0.00017 0.00631 -0.00396 0.00237 0.00153 D96 -0.00431 0.00029 0.00279 0.00618 0.00896 0.00464 D97 -3.13148 -0.00042 -0.00386 -0.00689 -0.01076 3.14094 D98 -3.13320 0.00011 -0.00610 0.00052 -0.00551 -3.13871 D99 -0.00281 0.00007 0.00258 -0.00263 -0.00004 -0.00285 D100 0.00594 -0.00022 -0.00717 -0.00277 -0.00993 -0.00399 D101 3.13311 0.00049 -0.00051 0.01029 0.00978 -3.14029 D102 -0.65597 0.00076 -0.04910 0.00922 -0.03994 -0.69591 D103 -2.85223 0.00157 -0.03268 0.00561 -0.02714 -2.87937 D104 1.35334 0.00102 -0.03800 0.00768 -0.03025 1.32309 D105 1.43902 -0.00062 -0.05546 0.00717 -0.04836 1.39067 D106 -0.75723 0.00018 -0.03904 0.00356 -0.03555 -0.79279 D107 -2.83485 -0.00037 -0.04436 0.00563 -0.03866 -2.87352 D108 -2.70742 -0.00046 -0.05219 0.00828 -0.04391 -2.75132 D109 1.37952 0.00035 -0.03577 0.00467 -0.03110 1.34841 D110 -0.69811 -0.00020 -0.04109 0.00674 -0.03421 -0.73232 D111 -2.81892 -0.00291 -0.05229 -0.00089 -0.05318 -2.87211 D112 -0.79003 -0.00044 -0.04891 0.00193 -0.04698 -0.83701 D113 1.31575 -0.00078 -0.04724 0.00160 -0.04562 1.27013 D114 1.34733 -0.00193 -0.04534 -0.00144 -0.04682 1.30051 D115 -2.90696 0.00054 -0.04197 0.00138 -0.04062 -2.94758 D116 -0.80118 0.00020 -0.04030 0.00105 -0.03926 -0.84044 D117 -0.77195 -0.00201 -0.04466 -0.00340 -0.04806 -0.82000 D118 1.25695 0.00046 -0.04129 -0.00058 -0.04185 1.21509 D119 -2.92046 0.00012 -0.03961 -0.00091 -0.04049 -2.96095 D120 -0.94507 0.00043 0.00565 0.00631 0.01200 -0.93307 D121 -3.04193 0.00050 0.00809 0.00567 0.01380 -3.02813 D122 1.15073 0.00051 0.00756 0.00657 0.01417 1.16490 D123 1.08375 -0.00052 0.00411 0.00246 0.00654 1.09029 D124 -1.01312 -0.00045 0.00655 0.00182 0.00834 -1.00478 D125 -3.10364 -0.00044 0.00602 0.00272 0.00871 -3.09493 D126 -3.07914 0.00006 0.00093 0.00625 0.00718 -3.07196 D127 1.10718 0.00013 0.00338 0.00560 0.00898 1.11615 D128 -0.98334 0.00014 0.00285 0.00650 0.00935 -0.97399 D129 1.03198 0.00024 -0.01779 -0.00556 -0.02331 1.00867 D130 3.12323 0.00021 -0.01962 -0.00554 -0.02511 3.09811 D131 -1.07647 0.00019 -0.01969 -0.00526 -0.02491 -1.10138 D132 -0.95692 -0.00041 -0.02475 -0.00162 -0.02638 -0.98330 D133 1.13433 -0.00043 -0.02658 -0.00159 -0.02818 1.10615 D134 -3.06537 -0.00046 -0.02666 -0.00132 -0.02798 -3.09335 D135 -3.08568 0.00013 -0.01949 -0.00288 -0.02242 -3.10810 D136 -0.99444 0.00010 -0.02132 -0.00286 -0.02422 -1.01866 D137 1.08905 0.00008 -0.02140 -0.00258 -0.02402 1.06503 D138 -0.69939 0.00045 0.06048 -0.02530 0.03523 -0.66416 D139 2.43589 0.00065 0.04789 -0.00680 0.04093 2.47682 D140 1.53861 -0.00072 0.04302 -0.01915 0.02401 1.56262 D141 -1.60930 -0.00052 0.03044 -0.00065 0.02971 -1.57959 D142 -2.69011 0.00004 0.05395 -0.02224 0.03184 -2.65826 D143 0.44517 0.00024 0.04136 -0.00374 0.03754 0.48271 D144 3.08500 -0.00000 0.00431 -0.01205 -0.00774 3.07726 D145 0.97821 0.00004 0.00398 -0.01174 -0.00776 0.97045 D146 -1.10394 0.00002 0.00359 -0.01251 -0.00892 -1.11286 D147 -1.10788 -0.00006 0.00396 -0.01217 -0.00820 -1.11608 D148 3.06852 -0.00001 0.00363 -0.01186 -0.00823 3.06030 D149 0.98637 -0.00004 0.00324 -0.01262 -0.00938 0.97699 D150 0.98661 -0.00003 0.00396 -0.01206 -0.00810 0.97851 D151 -1.12018 0.00002 0.00363 -0.01175 -0.00812 -1.12830 D152 3.08086 -0.00001 0.00324 -0.01251 -0.00927 3.07158 D153 -2.98036 -0.00008 0.01375 -0.02483 -0.01108 -2.99144 D154 -0.91380 0.00002 0.01125 -0.01911 -0.00786 -0.92166 D155 1.13665 0.00003 0.01112 -0.02118 -0.01006 1.12659 D156 -0.86297 -0.00012 0.01281 -0.02359 -0.01077 -0.87374 D157 1.20358 -0.00002 0.01031 -0.01786 -0.00755 1.19604 D158 -3.02915 -0.00001 0.01018 -0.01993 -0.00975 -3.03890 D159 1.20008 -0.00008 0.01305 -0.02311 -0.01006 1.19002 D160 -3.01656 0.00002 0.01054 -0.01738 -0.00684 -3.02339 D161 -0.96611 0.00003 0.01041 -0.01945 -0.00904 -0.97515 D162 0.91032 -0.00462 0.03119 0.00592 0.03584 0.94616 D163 2.96703 -0.00520 0.03054 0.00591 0.03760 3.00463 D164 -1.16437 -0.00341 0.02673 0.00821 0.03505 -1.12932 D165 -1.18443 -0.00044 0.03515 0.00079 0.03468 -1.14976 D166 0.87227 -0.00102 0.03450 0.00078 0.03644 0.90871 D167 3.02406 0.00077 0.03069 0.00309 0.03389 3.05795 D168 2.97258 -0.00111 0.03372 0.00504 0.03750 3.01008 D169 -1.25390 -0.00170 0.03308 0.00503 0.03926 -1.21464 D170 0.89789 0.00010 0.02926 0.00733 0.03671 0.93460 D171 0.61652 0.00003 0.00714 -0.04468 -0.03755 0.57897 D172 -2.54012 0.00021 0.00514 -0.03827 -0.03313 -2.57324 D173 -1.46730 -0.00012 0.00805 -0.04932 -0.04127 -1.50857 D174 1.65924 0.00006 0.00605 -0.04291 -0.03684 1.62240 D175 2.76053 0.00005 0.01042 -0.04630 -0.03588 2.72465 D176 -0.39611 0.00023 0.00843 -0.03989 -0.03146 -0.42757 D177 2.78273 0.00028 -0.00192 -0.01506 -0.01663 2.76610 D178 0.65298 -0.00060 -0.00140 -0.01697 -0.01790 0.63508 D179 -1.28750 0.00025 -0.00266 -0.01621 -0.01878 -1.30629 D180 -1.46542 -0.00153 0.00247 -0.00825 -0.00568 -1.47110 D181 2.68801 -0.00241 0.00300 -0.01015 -0.00695 2.68106 D182 0.74753 -0.00156 0.00174 -0.00940 -0.00784 0.73970 D183 0.68327 0.00043 0.00157 -0.01201 -0.01052 0.67275 D184 -1.44647 -0.00045 0.00209 -0.01392 -0.01180 -1.45827 D185 2.89623 0.00040 0.00083 -0.01317 -0.01268 2.88355 D186 -1.64404 -0.00027 -0.05145 0.05371 0.00197 -1.64207 D187 0.37672 0.00034 -0.04718 0.04831 0.00133 0.37804 D188 2.47836 -0.00049 -0.05016 0.05384 0.00393 2.48229 D189 2.54741 0.00172 -0.04991 0.04972 -0.00041 2.54701 D190 -1.71501 0.00232 -0.04564 0.04432 -0.00105 -1.71606 D191 0.38663 0.00149 -0.04862 0.04985 0.00155 0.38818 D192 0.40838 -0.00025 -0.05077 0.05408 0.00347 0.41185 D193 2.42913 0.00036 -0.04650 0.04868 0.00283 2.43197 D194 -1.75241 -0.00047 -0.04948 0.05421 0.00543 -1.74697 D195 -0.72942 -0.00020 0.03320 -0.02410 0.00920 -0.72022 D196 -2.77997 -0.00019 0.03081 -0.01895 0.01167 -2.76830 D197 1.37684 0.00019 0.03258 -0.02277 0.00949 1.38633 D198 1.44425 0.00004 0.03167 -0.02520 0.00642 1.45067 D199 -0.60630 0.00005 0.02928 -0.02006 0.00888 -0.59741 D200 -2.73267 0.00043 0.03105 -0.02388 0.00671 -2.72596 D201 -2.89834 -0.00014 0.03307 -0.02416 0.00926 -2.88908 D202 1.33430 -0.00012 0.03068 -0.01901 0.01173 1.34603 D203 -0.79208 0.00025 0.03246 -0.02283 0.00955 -0.78252 D204 -0.01016 0.00016 -0.00472 0.00797 0.00327 -0.00690 D205 -3.13920 0.00003 -0.01302 0.00127 -0.01177 3.13221 D206 3.13235 0.00017 -0.00159 0.00610 0.00457 3.13692 D207 0.00331 0.00004 -0.00989 -0.00060 -0.01047 -0.00716 D208 -0.00068 -0.00011 0.00595 -0.00366 0.00233 0.00165 D209 3.13107 -0.00001 0.01253 0.00162 0.01412 -3.13800 D210 -3.13318 -0.00008 -0.00108 -0.00109 -0.00211 -3.13529 D211 -0.00142 0.00001 0.00549 0.00419 0.00968 0.00825 Item Value Threshold Converged? Maximum Force 0.014313 0.002500 NO RMS Force 0.001626 0.001667 YES Maximum Displacement 0.568636 0.010000 NO RMS Displacement 0.155160 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H36N7O16P3S)] Deg. of freedom 246 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -12.450764 -1.475964 -1.656942 2 15 0 0.723223 4.076346 -0.629632 3 15 0 3.333504 3.195940 -0.877184 4 15 0 8.173209 -1.526367 0.375482 5 8 0 1.978044 3.182158 0.030817 6 8 0 -0.459087 3.917463 0.399032 7 8 0 4.269345 2.169555 -0.114262 8 8 0 6.636063 -1.998369 0.346939 9 8 0 0.307968 3.196048 -1.899734 10 8 0 4.013493 4.604084 -0.558261 11 8 0 8.794387 -2.503588 1.491305 12 8 0 8.728280 -2.151956 -1.000211 13 8 0 -1.405348 0.358111 2.334076 14 8 0 4.748834 -3.508692 -0.858162 15 8 0 3.933438 -0.406088 0.780748 16 8 0 1.170066 5.466362 -0.876680 17 8 0 3.006529 2.889230 -2.299340 18 8 0 8.412732 -0.077243 0.569577 19 8 0 -3.612205 -0.794410 1.123066 20 8 0 -8.912268 -0.530378 1.478212 21 7 0 -4.929617 0.730541 2.154909 22 7 0 -8.492559 -1.078883 -0.687753 23 7 0 -2.101213 -3.426108 -0.249351 24 7 0 2.223082 -1.920078 0.448804 25 7 0 0.046732 -1.457540 0.775019 26 7 0 -0.318485 -4.687567 -1.034890 27 7 0 1.990210 -4.050021 -0.752347 28 6 0 -2.209242 2.202000 0.853580 29 6 0 -2.503340 1.172487 2.008209 30 6 0 -10.861732 -0.618313 -1.269233 31 6 0 -0.779161 2.699156 1.143374 32 6 0 -9.802304 -1.672219 -0.923388 33 6 0 -6.161701 -0.033576 1.983666 34 6 0 4.946023 1.106382 -0.821681 35 6 0 -6.766174 0.112224 0.580664 36 6 0 -2.279118 1.554933 -0.541711 37 6 0 -3.202623 3.376438 0.938802 38 6 0 3.673762 -1.777438 0.570630 39 6 0 5.181620 -0.029070 0.165345 40 6 0 4.462210 -2.160340 -0.700534 41 6 0 5.725077 -1.298620 -0.521962 42 6 0 -3.726835 0.279070 1.720130 43 6 0 -8.153195 -0.526846 0.514528 44 6 0 -0.775712 -3.587075 -0.394123 45 6 0 1.514956 -2.963302 -0.118232 46 6 0 0.170072 -2.657005 0.096428 47 6 0 1.282877 -1.057575 0.970553 48 6 0 0.998977 -4.849098 -1.174741 49 1 0 -13.201967 -0.360293 -1.765985 50 1 0 1.126116 3.006486 -2.425130 51 1 0 3.385354 5.319814 -0.800264 52 1 0 8.787474 -2.078123 2.365172 53 1 0 9.548717 -1.708295 -1.274223 54 1 0 -1.283028 -0.337778 1.646475 55 1 0 3.876202 -3.962784 -0.946289 56 1 0 -4.965440 1.597883 2.671263 57 1 0 -7.839852 -1.018514 -1.456246 58 1 0 -2.709713 -4.138294 -0.626408 59 1 0 -2.504604 -2.620748 0.222955 60 1 0 -2.706108 1.761883 2.913781 61 1 0 -10.998784 0.044304 -0.411648 62 1 0 -10.542113 -0.028850 -2.134108 63 1 0 -0.672478 2.978508 2.194654 64 1 0 -0.043029 1.931641 0.912306 65 1 0 -9.703806 -2.400322 -1.735174 66 1 0 -10.097976 -2.206785 -0.016815 67 1 0 -6.888905 0.299114 2.726174 68 1 0 -5.934652 -1.085270 2.181385 69 1 0 4.331895 0.786490 -1.668231 70 1 0 5.906406 1.482610 -1.188523 71 1 0 -6.878913 1.178967 0.341797 72 1 0 -6.085850 -0.315824 -0.163185 73 1 0 -3.152239 3.880828 1.912460 74 1 0 -1.633609 0.673318 -0.606529 75 1 0 -1.958639 2.266106 -1.307158 76 1 0 -3.300466 1.240185 -0.778321 77 1 0 -2.982554 4.121663 0.169707 78 1 0 -4.229978 3.028824 0.783139 79 1 0 4.022707 -2.382669 1.418891 80 1 0 5.866354 0.309452 0.946258 81 1 0 3.909470 -1.738977 -1.559047 82 1 0 6.212959 -1.100374 -1.481084 83 1 0 1.577733 -0.150358 1.476414 84 1 0 1.310674 -5.751167 -1.696932 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0821770 0.0204438 0.0174643 808 basis functions, 1584 primitive gaussians, 808 cartesian basis functions 200 alpha electrons 200 beta electrons nuclear repulsion energy 7597.7708279165 Hartrees. NAtoms= 84 NActive= 84 NUniq= 84 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) (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) (A) (A) (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= 9.98D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -3831.29868608 A.U. after 12 cycles Convg = 0.8634D-08 -V/T = 2.0071 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.026327236 RMS 0.003560530 Step number 66 out of a maximum of 457 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-3.68D-01 RLast= 3.94D-01 DXMaxT set to 2.50D-01 Eigenvalues --- 0.00177 0.00219 0.00238 0.00255 0.00276 Eigenvalues --- 0.00325 0.00342 0.00353 0.00538 0.00558 Eigenvalues --- 0.00654 0.00789 0.00917 0.00982 0.01216 Eigenvalues --- 0.01570 0.01704 0.01755 0.01851 0.01907 Eigenvalues --- 0.02004 0.02109 0.02190 0.02222 0.02249 Eigenvalues --- 0.02333 0.02401 0.02438 0.02472 0.02596 Eigenvalues --- 0.02638 0.02754 0.02853 0.02874 0.02902 Eigenvalues --- 0.02967 0.03133 0.03224 0.03389 0.03551 Eigenvalues --- 0.03747 0.04201 0.04394 0.04484 0.04499 Eigenvalues --- 0.04516 0.04571 0.04627 0.04945 0.05065 Eigenvalues --- 0.05107 0.05150 0.05209 0.05302 0.05370 Eigenvalues --- 0.05391 0.05429 0.05438 0.05476 0.05505 Eigenvalues --- 0.05530 0.05552 0.05575 0.05622 0.05646 Eigenvalues --- 0.05699 0.05771 0.05777 0.05785 0.05969 Eigenvalues --- 0.06125 0.06565 0.06751 0.06971 0.07230 Eigenvalues --- 0.07605 0.08754 0.09236 0.09272 0.09554 Eigenvalues --- 0.09780 0.09892 0.10622 0.10904 0.11701 Eigenvalues --- 0.11910 0.12262 0.12785 0.12977 0.13003 Eigenvalues --- 0.13299 0.13556 0.13726 0.13797 0.14111 Eigenvalues --- 0.14192 0.14314 0.14921 0.15082 0.15457 Eigenvalues --- 0.15735 0.15782 0.15853 0.15954 0.15977 Eigenvalues --- 0.15993 0.16001 0.16004 0.16016 0.16028 Eigenvalues --- 0.16078 0.16084 0.16086 0.16162 0.16181 Eigenvalues --- 0.16208 0.16350 0.16646 0.16782 0.17020 Eigenvalues --- 0.17702 0.18047 0.18214 0.18364 0.19061 Eigenvalues --- 0.19829 0.20087 0.20781 0.21107 0.21538 Eigenvalues --- 0.21765 0.21976 0.21989 0.22072 0.22081 Eigenvalues --- 0.22275 0.22315 0.22580 0.22677 0.23187 Eigenvalues --- 0.23326 0.23703 0.24041 0.24592 0.24670 Eigenvalues --- 0.24892 0.24948 0.25211 0.25380 0.25443 Eigenvalues --- 0.25705 0.25972 0.26013 0.26242 0.26316 Eigenvalues --- 0.26436 0.26939 0.27206 0.27623 0.27998 Eigenvalues --- 0.28074 0.28665 0.29067 0.30003 0.31582 Eigenvalues --- 0.33867 0.33958 0.34052 0.34130 0.34137 Eigenvalues --- 0.34222 0.34236 0.34291 0.34301 0.34339 Eigenvalues --- 0.34397 0.34442 0.34476 0.34486 0.34519 Eigenvalues --- 0.34561 0.34601 0.34647 0.34678 0.34823 Eigenvalues --- 0.34986 0.35258 0.35807 0.36571 0.36951 Eigenvalues --- 0.38293 0.38776 0.39498 0.40140 0.41033 Eigenvalues --- 0.41454 0.43599 0.43922 0.44311 0.45191 Eigenvalues --- 0.46933 0.47626 0.48307 0.49561 0.50171 Eigenvalues --- 0.50582 0.51167 0.51584 0.51862 0.52278 Eigenvalues --- 0.53087 0.53701 0.55201 0.55813 0.57047 Eigenvalues --- 0.59131 0.60908 0.61103 0.61865 0.63979 Eigenvalues --- 0.64646 0.65659 0.65804 0.69059 0.69745 Eigenvalues --- 0.71143 0.76301 0.76661 0.77260 0.78956 Eigenvalues --- 0.84417 0.89159 0.93214 0.93997 0.94528 Eigenvalues --- 0.95553 0.97291 0.98956 0.99271 1.00034 Eigenvalues --- 1.00720 1.01137 1.02474 1.39727 2.34649 Eigenvalues --- 9.519311000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.543 < 0.560 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 0.42284 0.86176 -0.27171 0.14213 -0.10375 DIIS coeff's: -0.05126 Cosine: 0.932 > 0.620 Length: 1.004 GDIIS step was calculated using 6 of the last 65 vectors. Maximum step size ( 0.250) exceeded in Quadratic search. -- Step size scaled by 0.460 Iteration 1 RMS(Cart)= 0.04991817 RMS(Int)= 0.00042323 Iteration 2 RMS(Cart)= 0.00294521 RMS(Int)= 0.00002796 Iteration 3 RMS(Cart)= 0.00000573 RMS(Int)= 0.00002795 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002795 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.49007 0.00007 0.00001 -0.00008 -0.00007 3.49000 R2 2.55002 0.00006 0.00014 -0.00016 -0.00002 2.55000 R3 3.16795 -0.00664 0.00262 -0.00400 -0.00138 3.16657 R4 2.97669 -0.00134 -0.00054 -0.00083 -0.00137 2.97533 R5 3.02387 -0.00007 -0.00027 0.00062 0.00034 3.02421 R6 2.79836 0.00072 -0.00035 0.00221 0.00186 2.80022 R7 3.08317 0.00135 -0.00019 0.00364 0.00345 3.08662 R8 2.99467 -0.00230 0.00056 -0.00092 -0.00036 2.99431 R9 3.01586 0.00007 0.00122 -0.00308 -0.00186 3.01400 R10 2.81785 -0.00025 0.00006 -0.00011 -0.00005 2.81781 R11 3.03912 -0.00066 -0.00001 0.00063 0.00062 3.03974 R12 3.03881 -0.00029 -0.00004 0.00026 0.00022 3.03903 R13 3.04240 0.00005 -0.00026 0.00039 0.00013 3.04253 R14 2.79973 -0.00015 0.00007 -0.00025 -0.00018 2.79955 R15 2.76492 0.00147 0.00009 0.00176 0.00185 2.76678 R16 2.73108 -0.00204 -0.00008 -0.00029 -0.00038 2.73070 R17 2.72182 -0.00011 -0.00002 0.00001 -0.00002 2.72180 R18 1.87201 0.00027 0.00023 -0.00035 -0.00012 1.87189 R19 1.85674 0.00091 -0.00087 0.00285 0.00199 1.85872 R20 1.83674 -0.00020 -0.00001 0.00002 0.00001 1.83675 R21 1.83706 -0.00016 -0.00000 -0.00001 -0.00001 1.83704 R22 2.65571 0.00065 -0.00018 -0.00008 -0.00026 2.65545 R23 1.86310 -0.00124 0.00038 0.00010 0.00047 1.86357 R24 2.62192 0.00014 -0.00044 0.00031 -0.00013 2.62179 R25 1.86639 -0.00009 0.00015 0.00010 0.00025 1.86664 R26 2.66725 -0.00584 -0.00032 -0.00019 -0.00050 2.66675 R27 2.72463 -0.00372 -0.00054 0.00131 0.00072 2.72535 R28 2.33133 0.00114 0.00024 -0.00020 0.00004 2.33138 R29 2.31820 0.00008 -0.00006 -0.00002 -0.00008 2.31812 R30 2.75876 -0.00014 -0.00041 0.00050 0.00009 2.75885 R31 2.56303 0.00142 0.00041 -0.00024 0.00017 2.56320 R32 1.90870 -0.00006 -0.00005 0.00006 0.00001 1.90872 R33 2.75343 -0.00012 0.00007 -0.00006 0.00001 2.75344 R34 2.58098 0.00014 0.00018 -0.00009 0.00009 2.58107 R35 1.90877 -0.00006 0.00006 -0.00008 -0.00002 1.90875 R36 2.53802 0.00280 -0.00109 -0.00028 -0.00137 2.53665 R37 1.90821 -0.00055 0.00006 -0.00002 0.00003 1.90824 R38 1.92196 -0.00128 0.00134 -0.00040 0.00094 1.92289 R39 2.76421 0.00251 -0.00026 0.00204 0.00178 2.76599 R40 2.61253 0.00156 0.00008 -0.00016 -0.00009 2.61245 R41 2.60489 0.00144 -0.00037 -0.00047 -0.00083 2.60406 R42 2.61467 -0.00377 -0.00018 0.00040 0.00022 2.61489 R43 2.48286 -0.00326 -0.00020 0.00072 0.00052 2.48338 R44 2.55688 -0.00102 0.00049 0.00013 0.00062 2.55750 R45 2.52217 0.00216 -0.00016 -0.00030 -0.00045 2.52172 R46 2.54161 -0.00020 0.00010 -0.00019 -0.00010 2.54152 R47 2.53497 0.00093 -0.00006 0.00017 0.00011 2.53508 R48 2.97568 0.00076 0.00182 -0.00045 0.00137 2.97704 R49 2.91305 -0.00085 0.00140 -0.00157 -0.00017 2.91287 R50 2.90945 -0.00010 0.00021 0.00012 0.00033 2.90978 R51 2.91127 -0.00026 -0.00007 0.00001 -0.00006 2.91121 R52 2.91418 0.00012 -0.00075 0.00026 -0.00049 2.91368 R53 2.07747 -0.00012 -0.00057 0.00012 -0.00045 2.07701 R54 2.89857 -0.00006 0.00002 0.00006 0.00008 2.89865 R55 2.06430 -0.00004 -0.00010 0.00017 0.00007 2.06437 R56 2.06805 -0.00005 -0.00001 -0.00002 -0.00004 2.06801 R57 2.06543 -0.00012 -0.00032 -0.00022 -0.00054 2.06490 R58 2.05656 0.00006 0.00013 -0.00024 -0.00012 2.05644 R59 2.06908 0.00001 -0.00002 0.00005 0.00004 2.06912 R60 2.06582 -0.00007 0.00007 -0.00017 -0.00010 2.06572 R61 2.90001 -0.00001 0.00018 -0.00022 -0.00005 2.89996 R62 2.06216 0.00006 0.00011 -0.00019 -0.00007 2.06209 R63 2.06725 -0.00021 -0.00022 0.00016 -0.00006 2.06719 R64 2.87771 -0.00205 0.00037 0.00047 0.00084 2.87855 R65 2.06675 0.00002 0.00001 -0.00016 -0.00014 2.06661 R66 2.06876 -0.00012 0.00004 -0.00008 -0.00005 2.06871 R67 2.88863 -0.00033 -0.00007 0.00018 0.00011 2.88874 R68 2.07673 -0.00010 -0.00013 0.00031 0.00017 2.07690 R69 2.06955 0.00010 0.00014 -0.00003 0.00011 2.06966 R70 2.06848 0.00033 -0.00003 0.00022 0.00019 2.06867 R71 2.06524 0.00029 -0.00027 0.00018 -0.00009 2.06516 R72 2.06854 0.00004 -0.00014 0.00004 -0.00010 2.06844 R73 2.07436 -0.00000 -0.00018 0.00007 -0.00012 2.07425 R74 2.06603 -0.00005 0.00011 -0.00021 -0.00009 2.06594 R75 2.07054 -0.00012 0.00005 -0.00005 0.00000 2.07055 R76 2.91785 0.00178 0.00051 0.00039 0.00096 2.91881 R77 2.07665 -0.00014 -0.00009 -0.00017 -0.00026 2.07639 R78 2.91502 0.00152 -0.00023 -0.00196 -0.00223 2.91279 R79 2.06429 0.00010 -0.00027 -0.00012 -0.00039 2.06390 R80 2.90876 0.00509 -0.00011 -0.00069 -0.00078 2.90798 R81 2.08737 0.00007 0.00031 -0.00003 0.00028 2.08765 R82 2.06771 -0.00001 -0.00001 0.00008 0.00007 2.06778 R83 2.67259 -0.00303 0.00092 -0.00004 0.00088 2.67348 R84 2.63792 0.00228 0.00003 -0.00032 -0.00029 2.63762 R85 2.04045 -0.00018 0.00008 -0.00001 0.00007 2.04052 R86 2.05587 -0.00022 0.00005 -0.00007 -0.00002 2.05585 A1 1.68302 0.00002 0.00020 -0.00028 -0.00008 1.68294 A2 1.82425 -0.01147 0.00042 0.00366 0.00408 1.82833 A3 1.78597 -0.00095 -0.00086 0.00030 -0.00057 1.78540 A4 1.91829 0.00676 0.00015 -0.00441 -0.00427 1.91402 A5 1.84218 -0.00547 0.00069 0.00121 0.00190 1.84408 A6 2.01542 0.00901 0.00133 0.00074 0.00208 2.01750 A7 2.05136 -0.00048 -0.00176 -0.00095 -0.00272 2.04864 A8 1.78976 -0.01738 -0.00024 0.00354 0.00330 1.79305 A9 1.82370 0.01134 0.00076 -0.00524 -0.00447 1.81923 A10 1.92503 -0.00163 0.00038 -0.00406 -0.00367 1.92136 A11 1.79635 0.01111 -0.00082 0.00194 0.00111 1.79746 A12 2.04365 -0.00296 -0.00010 -0.00129 -0.00141 2.04224 A13 2.05500 -0.00092 0.00006 0.00477 0.00482 2.05982 A14 1.77540 0.00003 0.00038 -0.00092 -0.00054 1.77485 A15 1.77249 0.00011 0.00032 -0.00037 -0.00005 1.77243 A16 2.03076 -0.00015 -0.00108 0.00147 0.00039 2.03115 A17 1.79630 0.00006 -0.00045 0.00028 -0.00018 1.79613 A18 2.02755 -0.00001 0.00062 -0.00062 -0.00000 2.02755 A19 2.02225 -0.00000 0.00025 0.00000 0.00025 2.02250 A20 1.98024 0.01981 -0.00330 -0.01257 -0.01587 1.96437 A21 2.19002 -0.02633 0.00405 -0.00136 0.00269 2.19271 A22 2.11450 -0.00887 -0.00051 0.00125 0.00075 2.11525 A23 2.06309 0.00051 -0.00159 0.00284 0.00125 2.06435 A24 1.88800 0.00078 -0.00010 -0.00178 -0.00188 1.88613 A25 1.89771 0.00081 0.00059 -0.00470 -0.00411 1.89360 A26 1.93382 -0.00004 0.00035 -0.00030 0.00005 1.93387 A27 1.93316 -0.00002 0.00006 -0.00005 0.00001 1.93317 A28 1.92222 0.00423 0.00445 0.00110 0.00554 1.92777 A29 1.84879 -0.00000 0.00023 0.00068 0.00090 1.84969 A30 1.92814 0.00316 0.00000 0.00066 0.00030 1.92844 A31 2.13721 0.00012 0.00063 -0.00054 0.00003 2.13724 A32 2.07088 0.00003 -0.00044 0.00038 -0.00012 2.07076 A33 2.07279 -0.00014 -0.00026 -0.00020 -0.00052 2.07227 A34 2.12975 0.00002 -0.00009 0.00031 0.00022 2.12998 A35 2.07392 0.00002 0.00002 -0.00001 0.00001 2.07393 A36 2.07718 -0.00004 -0.00016 -0.00002 -0.00017 2.07702 A37 2.06003 0.00088 -0.00202 0.00022 -0.00187 2.05816 A38 2.13696 -0.00148 0.00277 -0.00037 0.00234 2.13930 A39 2.08619 0.00060 -0.00071 0.00016 -0.00061 2.08558 A40 2.23410 0.01281 0.00017 -0.00304 -0.00286 2.23124 A41 2.19433 -0.01107 -0.00030 0.00291 0.00261 2.19693 A42 1.85254 -0.00169 0.00039 -0.00029 0.00008 1.85262 A43 1.82660 -0.00094 0.00045 0.00035 0.00078 1.82738 A44 2.07331 -0.00049 0.00074 -0.00009 0.00064 2.07395 A45 1.94836 -0.00048 -0.00050 0.00032 -0.00018 1.94818 A46 1.81964 -0.00121 0.00086 -0.00265 -0.00179 1.81785 A47 1.96196 -0.00018 0.00105 0.00076 0.00181 1.96378 A48 1.91497 0.00090 -0.00148 -0.00044 -0.00193 1.91304 A49 1.92625 -0.00170 0.00042 0.00038 0.00080 1.92705 A50 1.91977 0.00250 0.00005 0.00143 0.00148 1.92125 A51 1.91905 -0.00024 -0.00083 0.00043 -0.00041 1.91865 A52 1.98556 -0.00058 0.00318 0.00047 0.00365 1.98921 A53 1.90442 -0.00041 0.00244 0.00127 0.00370 1.90812 A54 1.83774 -0.00050 -0.00370 -0.00104 -0.00475 1.83299 A55 1.97140 0.00004 -0.00173 0.00046 -0.00127 1.97013 A56 1.86287 -0.00003 -0.00108 0.00021 -0.00087 1.86200 A57 1.89457 0.00159 0.00051 -0.00165 -0.00113 1.89345 A58 1.89920 -0.00002 -0.00023 0.00036 0.00013 1.89933 A59 1.91617 0.00002 0.00025 -0.00055 -0.00030 1.91586 A60 1.91295 0.00004 0.00013 0.00000 0.00014 1.91308 A61 1.90331 -0.00004 -0.00017 0.00039 0.00022 1.90353 A62 1.92470 -0.00002 -0.00014 0.00002 -0.00012 1.92458 A63 1.90747 0.00001 0.00016 -0.00022 -0.00007 1.90740 A64 1.95611 0.00925 0.00158 0.00333 0.00490 1.96102 A65 1.82880 -0.00274 -0.00133 -0.00224 -0.00358 1.82522 A66 1.90843 -0.00330 -0.00074 0.00021 -0.00054 1.90789 A67 1.93243 0.00312 0.00028 -0.00084 -0.00057 1.93186 A68 1.93922 -0.00686 0.00078 0.00009 0.00087 1.94009 A69 1.89489 0.00059 -0.00075 -0.00077 -0.00152 1.89337 A70 1.95793 0.00001 -0.00000 0.00004 0.00003 1.95796 A71 1.88581 0.00009 -0.00000 -0.00008 -0.00008 1.88573 A72 1.88403 -0.00003 0.00029 -0.00030 -0.00001 1.88403 A73 1.93037 -0.00006 -0.00017 0.00028 0.00011 1.93048 A74 1.91364 -0.00002 0.00000 -0.00001 -0.00001 1.91362 A75 1.89021 0.00002 -0.00012 0.00006 -0.00005 1.89015 A76 1.97137 -0.00036 -0.00035 0.00023 -0.00012 1.97124 A77 1.89973 -0.00009 0.00023 -0.00010 0.00013 1.89986 A78 1.88266 0.00039 -0.00002 -0.00014 -0.00016 1.88250 A79 1.90775 0.00028 0.00023 -0.00007 0.00015 1.90790 A80 1.91594 -0.00011 0.00019 -0.00013 0.00006 1.91600 A81 1.88434 -0.00009 -0.00029 0.00023 -0.00006 1.88428 A82 1.87936 -0.01209 -0.00060 0.00241 0.00181 1.88117 A83 1.90831 -0.00063 -0.00001 0.00078 0.00077 1.90908 A84 1.89859 0.00866 0.00023 -0.00150 -0.00127 1.89733 A85 1.95033 -0.00243 0.00093 -0.00083 0.00010 1.95043 A86 1.91529 0.00784 -0.00050 0.00075 0.00025 1.91554 A87 1.91108 -0.00117 -0.00007 -0.00159 -0.00166 1.90942 A88 1.93611 -0.00037 -0.00074 0.00130 0.00055 1.93667 A89 1.90853 0.00008 0.00001 0.00060 0.00061 1.90913 A90 1.91680 -0.00005 -0.00020 0.00035 0.00015 1.91695 A91 1.87898 0.00016 -0.00028 0.00073 0.00044 1.87943 A92 1.95075 0.00018 0.00083 -0.00174 -0.00091 1.94984 A93 1.87077 0.00002 0.00042 -0.00127 -0.00085 1.86992 A94 1.94486 0.00003 0.00082 0.00019 0.00100 1.94587 A95 1.92617 0.00012 -0.00051 0.00055 0.00004 1.92621 A96 1.93809 0.00008 0.00034 -0.00051 -0.00017 1.93791 A97 1.88569 -0.00016 0.00006 -0.00039 -0.00033 1.88536 A98 1.88163 -0.00014 -0.00088 0.00022 -0.00066 1.88097 A99 1.88528 0.00006 0.00014 -0.00006 0.00008 1.88536 A100 1.94955 -0.00026 0.00009 -0.00032 -0.00023 1.94932 A101 1.92936 0.00029 0.00043 0.00026 0.00068 1.93004 A102 1.93359 0.00007 -0.00041 -0.00031 -0.00072 1.93287 A103 1.87709 -0.00004 -0.00001 0.00021 0.00020 1.87729 A104 1.89107 0.00007 -0.00038 0.00003 -0.00035 1.89072 A105 1.88079 -0.00014 0.00029 0.00015 0.00044 1.88122 A106 1.86461 -0.00851 -0.00287 0.00393 0.00111 1.86572 A107 1.84372 -0.00106 -0.00032 0.00280 0.00238 1.84610 A108 1.94097 0.00218 0.00142 -0.00139 0.00004 1.94101 A109 1.99728 0.00854 0.00070 -0.00182 -0.00107 1.99620 A110 1.90233 0.00049 0.00044 -0.00204 -0.00162 1.90071 A111 1.91427 -0.00177 0.00060 -0.00126 -0.00066 1.91361 A112 1.91526 -0.00679 -0.00006 0.00221 0.00222 1.91748 A113 1.85455 0.00142 -0.00040 -0.00017 -0.00075 1.85380 A114 1.89500 -0.00078 -0.00040 -0.00168 -0.00202 1.89298 A115 1.95991 0.00265 -0.00018 0.00018 0.00008 1.96000 A116 1.90632 0.00253 0.00039 -0.00119 -0.00084 1.90548 A117 1.93129 0.00069 0.00059 0.00066 0.00127 1.93256 A118 2.02641 -0.00002 0.00125 -0.00211 -0.00082 2.02559 A119 1.96898 0.00143 0.00015 -0.00082 -0.00063 1.96835 A120 1.96686 0.00039 0.00005 0.00054 0.00058 1.96744 A121 1.75647 0.00092 -0.00159 0.00055 -0.00114 1.75533 A122 1.86475 -0.00059 -0.00032 0.00168 0.00137 1.86612 A123 1.86206 -0.00237 0.00025 0.00039 0.00065 1.86271 A124 1.93251 0.00094 0.00013 0.00008 0.00025 1.93277 A125 1.89328 0.00324 0.00035 -0.00136 -0.00097 1.89231 A126 1.91220 -0.00084 0.00010 0.00017 0.00023 1.91242 A127 1.79609 -0.00414 -0.00050 -0.00160 -0.00226 1.79383 A128 1.98072 0.00147 -0.00017 0.00127 0.00115 1.98187 A129 1.94503 -0.00066 0.00011 0.00124 0.00141 1.94644 A130 2.12608 0.00182 -0.00111 0.00018 -0.00093 2.12515 A131 2.11858 -0.00188 0.00208 0.00056 0.00263 2.12122 A132 2.03852 0.00006 -0.00097 -0.00074 -0.00171 2.03681 A133 2.13720 -0.00009 -0.00003 -0.00000 -0.00005 2.13716 A134 2.12784 0.00074 0.00058 0.00007 0.00063 2.12847 A135 2.01809 -0.00065 -0.00049 -0.00007 -0.00059 2.01750 A136 2.07377 0.00338 -0.00025 -0.00048 -0.00073 2.07304 A137 2.14574 -0.00299 0.00134 0.00021 0.00155 2.14729 A138 2.06367 -0.00039 -0.00109 0.00027 -0.00082 2.06285 A139 2.24221 0.00387 -0.00027 -0.00098 -0.00126 2.24095 A140 1.83883 -0.00212 -0.00016 0.00100 0.00079 1.83962 A141 2.20214 -0.00176 0.00049 -0.00002 0.00046 2.20260 A142 2.31938 -0.00478 -0.00002 0.00112 0.00112 2.32050 A143 1.92999 0.00233 -0.00019 -0.00092 -0.00112 1.92887 A144 2.03381 0.00244 0.00020 -0.00021 0.00000 2.03382 A145 1.97678 0.00241 -0.00038 -0.00013 -0.00053 1.97624 A146 2.11389 -0.00108 -0.00053 -0.00040 -0.00094 2.11295 A147 2.19249 -0.00134 0.00096 0.00054 0.00149 2.19398 A148 2.24504 0.00068 0.00018 -0.00031 -0.00011 2.24493 A149 2.01912 -0.00033 -0.00008 0.00022 0.00016 2.01928 A150 2.01901 -0.00035 -0.00013 0.00006 -0.00005 2.01896 D1 3.02929 0.00000 -0.00207 0.00078 -0.00129 3.02801 D2 0.94745 0.00005 -0.00187 0.00042 -0.00145 0.94600 D3 -1.14790 -0.00001 -0.00230 0.00103 -0.00127 -1.14917 D4 3.13953 -0.01272 0.01027 0.03036 0.04064 -3.10301 D5 1.22176 -0.00271 0.00969 0.02776 0.03745 1.25921 D6 -0.97076 -0.00514 0.01223 0.03103 0.04325 -0.92751 D7 -0.65253 0.01077 0.00230 0.02556 0.02786 -0.62467 D8 1.22402 0.00347 0.00176 0.02769 0.02945 1.25347 D9 -2.76209 0.00514 0.00103 0.02805 0.02908 -2.73301 D10 -0.89871 -0.00730 -0.00433 -0.00397 -0.00830 -0.90702 D11 -2.80288 0.00733 -0.00470 -0.00846 -0.01316 -2.81604 D12 1.20384 0.00025 -0.00577 -0.00983 -0.01560 1.18824 D13 -3.03859 0.01398 -0.00926 -0.04229 -0.05156 -3.09015 D14 1.37523 0.00434 -0.00853 -0.04395 -0.05247 1.32276 D15 -0.84937 -0.00107 -0.00934 -0.04385 -0.05320 -0.90257 D16 2.27812 -0.01946 -0.01226 -0.03674 -0.04900 2.22912 D17 -2.11480 -0.00934 -0.01177 -0.04064 -0.05241 -2.16721 D18 0.16866 -0.00307 -0.01250 -0.03349 -0.04599 0.12267 D19 -1.03483 -0.00463 -0.00946 0.05895 0.04950 -0.98532 D20 -2.89931 0.00678 -0.00916 0.05614 0.04699 -2.85232 D21 1.10728 0.00164 -0.00830 0.05260 0.04428 1.15156 D22 3.10019 -0.00016 -0.00582 0.01092 0.00509 3.10529 D23 -1.33307 -0.00006 -0.00611 0.01086 0.00475 -1.32832 D24 0.87903 -0.00007 -0.00623 0.01150 0.00527 0.88430 D25 -1.64240 -0.00008 0.00338 0.00163 0.00501 -1.63739 D26 2.80955 -0.00022 0.00305 0.00221 0.00527 2.81482 D27 0.58084 -0.00026 0.00268 0.00241 0.00508 0.58592 D28 2.80461 -0.00011 -0.00227 0.00455 0.00228 2.80689 D29 -1.64509 -0.00003 -0.00190 0.00354 0.00164 -1.64346 D30 0.58696 0.00000 -0.00129 0.00295 0.00166 0.58862 D31 -2.11073 0.01065 0.01746 0.00865 0.02611 -2.08463 D32 2.07587 0.00359 0.01712 0.00926 0.02637 2.10225 D33 0.04758 0.00587 0.01901 0.01122 0.03024 0.07782 D34 -2.67775 0.01273 0.00637 0.01168 0.01804 -2.65971 D35 -0.55547 0.00206 0.00712 0.01260 0.01973 -0.53574 D36 1.53080 0.00544 0.00717 0.01025 0.01742 1.54822 D37 -1.47361 -0.00167 0.00213 0.00443 0.00648 -1.46713 D38 2.85087 0.00098 0.00246 0.00702 0.00956 2.86043 D39 0.72410 0.00028 0.00206 0.00625 0.00830 0.73240 D40 -1.32173 -0.00029 0.03783 0.01339 0.05122 -1.27051 D41 0.89704 -0.00102 0.04000 0.01539 0.05538 0.95242 D42 2.92773 0.00037 0.03980 0.01354 0.05335 2.98108 D43 1.10939 -0.00082 -0.00687 -0.00352 -0.01036 1.09903 D44 3.12373 0.00144 -0.00798 -0.00488 -0.01290 3.11084 D45 -1.04931 -0.00032 -0.00751 -0.00458 -0.01208 -1.06139 D46 -2.55585 -0.00327 0.00008 0.02085 0.02095 -2.53490 D47 -0.42233 0.00169 -0.00077 0.02227 0.02155 -0.40078 D48 1.65338 0.00010 0.00052 0.02170 0.02221 1.67559 D49 2.14826 -0.00191 -0.00284 -0.02440 -0.02725 2.12101 D50 0.02538 -0.00212 -0.00235 -0.02576 -0.02814 -0.00277 D51 -2.05250 -0.00330 -0.00262 -0.02556 -0.02817 -2.08067 D52 -1.41394 0.00011 -0.00909 0.00166 -0.00743 -1.42137 D53 2.74701 0.00007 -0.00931 0.00167 -0.00764 2.73938 D54 0.70670 0.00001 -0.00908 0.00153 -0.00755 0.69915 D55 1.80158 0.00006 -0.00544 0.00729 0.00185 1.80343 D56 -0.32065 0.00002 -0.00566 0.00730 0.00164 -0.31901 D57 -2.36096 -0.00003 -0.00543 0.00716 0.00173 -2.35923 D58 0.03168 -0.00017 -0.00109 0.00493 0.00384 0.03552 D59 -3.10929 -0.00009 0.00021 0.00240 0.00261 -3.10668 D60 3.09927 -0.00011 -0.00474 -0.00068 -0.00543 3.09384 D61 -0.04170 -0.00004 -0.00345 -0.00321 -0.00665 -0.04836 D62 1.43302 -0.00000 -0.00509 0.00669 0.00160 1.43462 D63 -2.71780 -0.00002 -0.00531 0.00701 0.00171 -2.71609 D64 -0.67721 0.00003 -0.00529 0.00689 0.00160 -0.67561 D65 -1.63454 0.00004 -0.00165 0.00215 0.00050 -1.63404 D66 0.49783 0.00002 -0.00186 0.00247 0.00061 0.49844 D67 2.53841 0.00007 -0.00184 0.00235 0.00050 2.53891 D68 0.03737 -0.00009 0.00165 -0.00172 -0.00007 0.03730 D69 -3.09353 0.00003 0.00153 -0.00079 0.00074 -3.09279 D70 3.10480 -0.00013 -0.00180 0.00283 0.00103 3.10583 D71 -0.02611 -0.00001 -0.00191 0.00376 0.00185 -0.02426 D72 0.00091 0.00023 -0.00105 -0.00955 -0.01060 -0.00969 D73 -3.13845 0.00007 -0.00083 -0.00791 -0.00873 3.13600 D74 3.14099 0.00041 0.00775 0.00179 0.00954 -3.13265 D75 0.00163 0.00024 0.00798 0.00343 0.01141 0.01304 D76 2.79810 0.00006 -0.00018 0.02370 0.02349 2.82158 D77 0.76411 0.00216 0.00172 0.01868 0.02043 0.78454 D78 -1.38618 -0.00196 0.00011 0.02317 0.02328 -1.36290 D79 -0.42505 0.00071 0.00430 0.01600 0.02027 -0.40478 D80 -2.45904 0.00280 0.00619 0.01098 0.01721 -2.44183 D81 1.67385 -0.00131 0.00458 0.01548 0.02007 1.69392 D82 -0.07002 0.00018 0.00279 -0.00791 -0.00510 -0.07513 D83 3.07637 0.00068 0.00130 -0.00590 -0.00460 3.07178 D84 3.14048 0.00016 -0.00096 -0.00156 -0.00252 3.13796 D85 0.00369 0.00065 -0.00245 0.00045 -0.00201 0.00167 D86 -3.08308 -0.00191 -0.00248 0.00650 0.00403 -3.07905 D87 0.06536 -0.00095 -0.00366 0.00563 0.00198 0.06735 D88 -0.00836 -0.00068 0.00120 0.00004 0.00124 -0.00713 D89 3.14007 0.00028 0.00003 -0.00083 -0.00081 3.13927 D90 3.13271 0.00025 0.00268 -0.00344 -0.00075 3.13196 D91 -0.00651 0.00008 -0.00227 0.00080 -0.00146 -0.00797 D92 0.00915 0.00038 0.00064 -0.00051 0.00013 0.00928 D93 -3.13966 -0.00063 0.00186 0.00041 0.00228 -3.13738 D94 -3.13794 -0.00033 0.00028 0.00126 0.00153 -3.13640 D95 0.00153 -0.00018 0.00006 -0.00031 -0.00024 0.00129 D96 0.00464 -0.00019 -0.00318 0.00379 0.00061 0.00526 D97 3.14094 0.00028 0.00336 -0.00215 0.00121 -3.14103 D98 -3.13871 0.00043 -0.00186 0.00070 -0.00115 -3.13986 D99 -0.00285 -0.00016 -0.00006 -0.00170 -0.00176 -0.00461 D100 -0.00399 0.00036 0.00309 -0.00276 0.00034 -0.00366 D101 -3.14029 -0.00010 -0.00345 0.00319 -0.00026 -3.14055 D102 -0.69591 0.00353 0.01379 -0.00443 0.00935 -0.68656 D103 -2.87937 0.00455 0.00924 -0.00694 0.00230 -2.87707 D104 1.32309 0.00258 0.01030 -0.00532 0.00499 1.32807 D105 1.39067 0.00064 0.01538 -0.00521 0.01016 1.40083 D106 -0.79279 0.00165 0.01083 -0.00772 0.00311 -0.78968 D107 -2.87352 -0.00031 0.01189 -0.00609 0.00580 -2.86772 D108 -2.75132 0.00085 0.01397 -0.00446 0.00950 -2.74182 D109 1.34841 0.00186 0.00942 -0.00697 0.00245 1.35086 D110 -0.73232 -0.00010 0.01048 -0.00535 0.00514 -0.72718 D111 -2.87211 -0.00398 0.01338 -0.00056 0.01282 -2.85928 D112 -0.83701 0.00040 0.01288 -0.00181 0.01106 -0.82594 D113 1.27013 -0.00135 0.01264 -0.00329 0.00935 1.27948 D114 1.30051 -0.00217 0.01141 -0.00011 0.01130 1.31181 D115 -2.94758 0.00220 0.01090 -0.00136 0.00954 -2.93804 D116 -0.84044 0.00046 0.01066 -0.00284 0.00782 -0.83261 D117 -0.82000 -0.00240 0.01214 -0.00183 0.01031 -0.80970 D118 1.21509 0.00198 0.01163 -0.00308 0.00855 1.22364 D119 -2.96095 0.00024 0.01139 -0.00456 0.00683 -2.95412 D120 -0.93307 0.00123 -0.00382 0.00194 -0.00188 -0.93495 D121 -3.02813 0.00133 -0.00409 0.00194 -0.00215 -3.03029 D122 1.16490 0.00112 -0.00415 0.00199 -0.00216 1.16274 D123 1.09029 -0.00147 -0.00184 -0.00065 -0.00248 1.08780 D124 -1.00478 -0.00137 -0.00211 -0.00064 -0.00275 -1.00753 D125 -3.09493 -0.00158 -0.00217 -0.00059 -0.00276 -3.09769 D126 -3.07196 0.00038 -0.00205 0.00168 -0.00037 -3.07234 D127 1.11615 0.00048 -0.00232 0.00168 -0.00064 1.11551 D128 -0.97399 0.00027 -0.00238 0.00173 -0.00065 -0.97464 D129 1.00867 0.00005 0.00925 -0.00253 0.00672 1.01540 D130 3.09811 0.00002 0.00959 -0.00230 0.00729 3.10540 D131 -1.10138 0.00008 0.00996 -0.00214 0.00782 -1.09356 D132 -0.98330 -0.00039 0.00903 0.00010 0.00913 -0.97417 D133 1.10615 -0.00042 0.00936 0.00033 0.00969 1.11584 D134 -3.09335 -0.00036 0.00973 0.00049 0.01022 -3.08313 D135 -3.10810 0.00026 0.00902 -0.00159 0.00742 -3.10067 D136 -1.01866 0.00024 0.00935 -0.00136 0.00799 -1.01067 D137 1.06503 0.00030 0.00972 -0.00120 0.00852 1.07355 D138 -0.66416 0.00047 -0.01518 -0.00982 -0.02500 -0.68916 D139 2.47682 0.00040 -0.01648 -0.00730 -0.02378 2.45304 D140 1.56262 -0.00060 -0.01031 -0.00783 -0.01814 1.54448 D141 -1.57959 -0.00067 -0.01160 -0.00531 -0.01692 -1.59651 D142 -2.65826 0.00044 -0.01236 -0.00837 -0.02073 -2.67900 D143 0.48271 0.00037 -0.01365 -0.00586 -0.01951 0.46320 D144 3.07726 0.00007 0.00093 -0.00181 -0.00088 3.07638 D145 0.97045 -0.00001 0.00105 -0.00193 -0.00088 0.96957 D146 -1.11286 0.00003 0.00130 -0.00217 -0.00087 -1.11373 D147 -1.11608 0.00007 0.00099 -0.00203 -0.00104 -1.11712 D148 3.06030 -0.00001 0.00111 -0.00215 -0.00104 3.05926 D149 0.97699 0.00002 0.00136 -0.00239 -0.00103 0.97596 D150 0.97851 0.00004 0.00099 -0.00205 -0.00106 0.97746 D151 -1.12830 -0.00004 0.00112 -0.00217 -0.00105 -1.12935 D152 3.07158 -0.00000 0.00136 -0.00241 -0.00105 3.07053 D153 -2.99144 0.00008 0.00182 -0.00291 -0.00109 -2.99253 D154 -0.92166 0.00010 0.00103 -0.00085 0.00017 -0.92149 D155 1.12659 0.00014 0.00143 -0.00184 -0.00042 1.12617 D156 -0.87374 -0.00009 0.00204 -0.00295 -0.00090 -0.87464 D157 1.19604 -0.00006 0.00125 -0.00089 0.00037 1.19640 D158 -3.03890 -0.00002 0.00165 -0.00187 -0.00022 -3.03912 D159 1.19002 -0.00010 0.00194 -0.00279 -0.00084 1.18917 D160 -3.02339 -0.00008 0.00115 -0.00073 0.00042 -3.02297 D161 -0.97515 -0.00003 0.00155 -0.00172 -0.00017 -0.97531 D162 0.94616 -0.01055 -0.00766 0.00334 -0.00426 0.94190 D163 3.00463 -0.01157 -0.00831 0.00468 -0.00370 3.00093 D164 -1.12932 -0.00707 -0.00740 0.00479 -0.00262 -1.13193 D165 -1.14976 -0.00051 -0.00782 0.00131 -0.00644 -1.15620 D166 0.90871 -0.00154 -0.00847 0.00266 -0.00588 0.90283 D167 3.05795 0.00297 -0.00756 0.00276 -0.00480 3.05315 D168 3.01008 -0.00282 -0.00801 0.00335 -0.00459 3.00549 D169 -1.21464 -0.00384 -0.00866 0.00470 -0.00402 -1.21867 D170 0.93460 0.00066 -0.00775 0.00480 -0.00294 0.93166 D171 0.57897 0.00018 0.00324 -0.01737 -0.01413 0.56484 D172 -2.57324 0.00006 0.00335 -0.01829 -0.01495 -2.58819 D173 -1.50857 0.00020 0.00384 -0.01931 -0.01547 -1.52404 D174 1.62240 0.00008 0.00394 -0.02023 -0.01629 1.60611 D175 2.72465 -0.00002 0.00303 -0.01722 -0.01419 2.71045 D176 -0.42757 -0.00014 0.00313 -0.01814 -0.01501 -0.44258 D177 2.76610 0.00160 0.00307 -0.01090 -0.00786 2.75825 D178 0.63508 -0.00079 0.00334 -0.00916 -0.00585 0.62922 D179 -1.30629 0.00161 0.00380 -0.01033 -0.00654 -1.31283 D180 -1.47110 -0.00485 -0.00028 -0.00524 -0.00553 -1.47663 D181 2.68106 -0.00725 -0.00001 -0.00350 -0.00353 2.67753 D182 0.73970 -0.00485 0.00045 -0.00467 -0.00421 0.73548 D183 0.67275 0.00056 0.00126 -0.01019 -0.00893 0.66383 D184 -1.45827 -0.00184 0.00153 -0.00845 -0.00692 -1.46520 D185 2.88355 0.00057 0.00199 -0.00962 -0.00761 2.87594 D186 -1.64207 -0.00090 0.00438 0.02089 0.02530 -1.61677 D187 0.37804 0.00106 0.00458 0.01851 0.02309 0.40113 D188 2.48229 -0.00162 0.00430 0.01965 0.02394 2.50623 D189 2.54701 0.00498 0.00482 0.01820 0.02302 2.57003 D190 -1.71606 0.00694 0.00501 0.01581 0.02081 -1.69525 D191 0.38818 0.00426 0.00473 0.01696 0.02167 0.40985 D192 0.41185 -0.00065 0.00399 0.01914 0.02312 0.43497 D193 2.43197 0.00131 0.00419 0.01676 0.02091 2.45288 D194 -1.74697 -0.00137 0.00391 0.01790 0.02177 -1.72521 D195 -0.72022 -0.00041 -0.00505 -0.00423 -0.00930 -0.72951 D196 -2.76830 -0.00083 -0.00511 -0.00295 -0.00805 -2.77635 D197 1.38633 0.00025 -0.00466 -0.00414 -0.00878 1.37756 D198 1.45067 0.00089 -0.00450 -0.00684 -0.01133 1.43934 D199 -0.59741 0.00047 -0.00456 -0.00556 -0.01009 -0.60750 D200 -2.72596 0.00156 -0.00410 -0.00674 -0.01081 -2.73678 D201 -2.88908 -0.00014 -0.00540 -0.00467 -0.01009 -2.89916 D202 1.34603 -0.00056 -0.00545 -0.00339 -0.00884 1.33719 D203 -0.78252 0.00052 -0.00500 -0.00457 -0.00957 -0.79209 D204 -0.00690 0.00030 -0.00297 -0.00059 -0.00357 -0.01046 D205 3.13221 0.00048 0.00220 -0.00502 -0.00282 3.12939 D206 3.13692 0.00014 -0.00275 0.00104 -0.00171 3.13521 D207 -0.00716 0.00032 0.00242 -0.00339 -0.00097 -0.00813 D208 0.00165 -0.00047 0.00299 -0.00078 0.00220 0.00385 D209 -3.13800 -0.00060 -0.00106 0.00268 0.00162 -3.13638 D210 -3.13529 -0.00001 0.00152 0.00117 0.00270 -3.13258 D211 0.00825 -0.00014 -0.00252 0.00464 0.00212 0.01037 Item Value Threshold Converged? Maximum Force 0.026327 0.002500 NO RMS Force 0.003561 0.001667 NO Maximum Displacement 0.194167 0.010000 NO RMS Displacement 0.048766 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H36N7O16P3S)] Deg. of freedom 246 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -12.424484 -1.510333 -1.695030 2 15 0 0.743164 4.059956 -0.615792 3 15 0 3.335534 3.176751 -0.888831 4 15 0 8.167132 -1.583075 0.353554 5 8 0 1.977148 3.118900 0.016336 6 8 0 -0.438012 3.917933 0.415531 7 8 0 4.298110 2.165720 -0.139182 8 8 0 6.622782 -2.031783 0.320070 9 8 0 0.297260 3.218258 -1.901801 10 8 0 3.973464 4.598341 -0.548304 11 8 0 8.772426 -2.580665 1.460214 12 8 0 8.713377 -2.204116 -1.027803 13 8 0 -1.420162 0.401590 2.411241 14 8 0 4.704677 -3.504909 -0.886056 15 8 0 3.967569 -0.401854 0.788607 16 8 0 1.233795 5.439913 -0.841101 17 8 0 3.014654 2.876150 -2.313651 18 8 0 8.428824 -0.139875 0.561899 19 8 0 -3.601586 -0.783723 1.153293 20 8 0 -8.901420 -0.560563 1.459435 21 7 0 -4.937040 0.746002 2.153324 22 7 0 -8.472623 -1.090653 -0.709308 23 7 0 -2.136295 -3.316048 -0.184582 24 7 0 2.220593 -1.875543 0.455551 25 7 0 0.056542 -1.369860 0.795569 26 7 0 -0.382688 -4.612378 -0.976378 27 7 0 1.938860 -4.010839 -0.723727 28 6 0 -2.196946 2.201194 0.857733 29 6 0 -2.512945 1.199324 2.031716 30 6 0 -10.843241 -0.643698 -1.295800 31 6 0 -0.773826 2.706663 1.166321 32 6 0 -9.777334 -1.691969 -0.952554 33 6 0 -6.163057 -0.027174 1.978828 34 6 0 4.956077 1.092779 -0.849091 35 6 0 -6.758190 0.104782 0.570501 36 6 0 -2.237985 1.522472 -0.523790 37 6 0 -3.194846 3.374216 0.896390 38 6 0 3.675959 -1.764339 0.564929 39 6 0 5.203933 -0.037354 0.141719 40 6 0 4.443148 -2.152778 -0.718125 41 6 0 5.722668 -1.315291 -0.546498 42 6 0 -3.726995 0.295382 1.737970 43 6 0 -8.140111 -0.544665 0.497696 44 6 0 -0.815711 -3.498016 -0.342111 45 6 0 1.488121 -2.910742 -0.094911 46 6 0 0.151031 -2.578994 0.129383 47 6 0 1.301679 -0.990259 0.975910 48 6 0 0.930123 -4.797256 -1.128245 49 1 0 -13.183640 -0.399506 -1.798162 50 1 0 1.106957 3.026150 -2.439110 51 1 0 3.306073 5.294355 -0.742242 52 1 0 8.767255 -2.165413 2.338999 53 1 0 9.541580 -1.771711 -1.296368 54 1 0 -1.240410 -0.284950 1.726504 55 1 0 3.823474 -3.945607 -0.956628 56 1 0 -4.981856 1.615984 2.664521 57 1 0 -7.818084 -1.020809 -1.475422 58 1 0 -2.758224 -4.019471 -0.556188 59 1 0 -2.525234 -2.496410 0.276213 60 1 0 -2.739850 1.811105 2.916178 61 1 0 -10.988719 0.012484 -0.434615 62 1 0 -10.524534 -0.046382 -2.155585 63 1 0 -0.687514 3.000460 2.215235 64 1 0 -0.030971 1.938395 0.961002 65 1 0 -9.670928 -2.414750 -1.768114 66 1 0 -10.072035 -2.233801 -0.050054 67 1 0 -6.897657 0.305972 2.713757 68 1 0 -5.930613 -1.075894 2.185691 69 1 0 4.326680 0.769818 -1.683069 70 1 0 5.911359 1.461706 -1.236042 71 1 0 -6.875967 1.168984 0.322482 72 1 0 -6.069674 -0.323857 -0.165515 73 1 0 -3.159521 3.905359 1.856317 74 1 0 -1.589095 0.641465 -0.557207 75 1 0 -1.905025 2.217238 -1.298852 76 1 0 -3.253635 1.198976 -0.772570 77 1 0 -2.967054 4.098685 0.109976 78 1 0 -4.218739 3.018140 0.737065 79 1 0 4.018561 -2.387003 1.402918 80 1 0 5.906650 0.302808 0.905465 81 1 0 3.889222 -1.716385 -1.568519 82 1 0 6.211075 -1.126944 -1.507386 83 1 0 1.618987 -0.084345 1.470478 84 1 0 1.221391 -5.708970 -1.645431 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0827437 0.0204857 0.0175329 808 basis functions, 1584 primitive gaussians, 808 cartesian basis functions 200 alpha electrons 200 beta electrons nuclear repulsion energy 7611.2878832328 Hartrees. NAtoms= 84 NActive= 84 NUniq= 84 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) (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) (A) (A) (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= 9.98D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -3831.29987841 A.U. after 11 cycles Convg = 0.9869D-08 -V/T = 2.0071 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.028374955 RMS 0.003702008 Step number 67 out of a maximum of 457 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.11D+00 RLast= 2.50D-01 DXMaxT set to 3.54D-01 Eigenvalues --- 0.00150 0.00226 0.00238 0.00256 0.00273 Eigenvalues --- 0.00329 0.00347 0.00371 0.00533 0.00616 Eigenvalues --- 0.00666 0.00794 0.00913 0.01031 0.01196 Eigenvalues --- 0.01432 0.01698 0.01748 0.01858 0.01901 Eigenvalues --- 0.02013 0.02096 0.02191 0.02222 0.02245 Eigenvalues --- 0.02332 0.02398 0.02428 0.02473 0.02555 Eigenvalues --- 0.02643 0.02743 0.02842 0.02873 0.02903 Eigenvalues --- 0.02969 0.03126 0.03251 0.03381 0.03559 Eigenvalues --- 0.03746 0.04196 0.04400 0.04458 0.04493 Eigenvalues --- 0.04500 0.04562 0.04595 0.04886 0.05056 Eigenvalues --- 0.05087 0.05141 0.05169 0.05295 0.05370 Eigenvalues --- 0.05389 0.05426 0.05440 0.05474 0.05503 Eigenvalues --- 0.05526 0.05547 0.05572 0.05619 0.05638 Eigenvalues --- 0.05680 0.05766 0.05771 0.05785 0.05972 Eigenvalues --- 0.06127 0.06536 0.06756 0.06896 0.07246 Eigenvalues --- 0.07601 0.08719 0.09235 0.09245 0.09516 Eigenvalues --- 0.09781 0.09878 0.10192 0.10903 0.11708 Eigenvalues --- 0.11851 0.12279 0.12813 0.12981 0.13008 Eigenvalues --- 0.13281 0.13564 0.13682 0.13749 0.14075 Eigenvalues --- 0.14228 0.14311 0.14930 0.15106 0.15525 Eigenvalues --- 0.15621 0.15761 0.15858 0.15948 0.15976 Eigenvalues --- 0.15996 0.16001 0.16004 0.16012 0.16027 Eigenvalues --- 0.16073 0.16082 0.16085 0.16166 0.16190 Eigenvalues --- 0.16216 0.16339 0.16658 0.16740 0.16833 Eigenvalues --- 0.17626 0.17914 0.18032 0.18430 0.19039 Eigenvalues --- 0.19825 0.20020 0.20818 0.21083 0.21523 Eigenvalues --- 0.21757 0.21975 0.22016 0.22072 0.22136 Eigenvalues --- 0.22300 0.22368 0.22580 0.22676 0.23195 Eigenvalues --- 0.23501 0.23798 0.24293 0.24498 0.24838 Eigenvalues --- 0.24900 0.25085 0.25327 0.25378 0.25470 Eigenvalues --- 0.25680 0.25928 0.26011 0.26192 0.26303 Eigenvalues --- 0.26410 0.26932 0.27064 0.27601 0.27997 Eigenvalues --- 0.28084 0.28230 0.28676 0.29487 0.30989 Eigenvalues --- 0.33869 0.33955 0.34030 0.34130 0.34135 Eigenvalues --- 0.34217 0.34236 0.34288 0.34301 0.34331 Eigenvalues --- 0.34412 0.34440 0.34476 0.34484 0.34501 Eigenvalues --- 0.34560 0.34592 0.34639 0.34677 0.34766 Eigenvalues --- 0.34972 0.35238 0.35802 0.36580 0.36974 Eigenvalues --- 0.38257 0.38757 0.39517 0.40149 0.40677 Eigenvalues --- 0.41362 0.43589 0.43767 0.44308 0.45005 Eigenvalues --- 0.46731 0.47380 0.48226 0.48945 0.50343 Eigenvalues --- 0.50562 0.51070 0.51551 0.51735 0.52277 Eigenvalues --- 0.53018 0.53458 0.54628 0.55732 0.56524 Eigenvalues --- 0.58275 0.60347 0.61108 0.61579 0.63844 Eigenvalues --- 0.64171 0.64870 0.65796 0.68328 0.69814 Eigenvalues --- 0.70718 0.76322 0.76654 0.77200 0.79029 Eigenvalues --- 0.84255 0.89136 0.92811 0.93211 0.94050 Eigenvalues --- 0.95961 0.97447 0.98967 0.99321 0.99617 Eigenvalues --- 1.00596 1.00971 1.02154 1.21610 2.69484 Eigenvalues --- 8.919921000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.329 < 0.490 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.50272 -0.57095 0.33063 -0.38892 0.39416 DIIS coeff's: -0.19484 -0.07280 Cosine: 0.599 > 0.560 Length: 0.704 GDIIS step was calculated using 7 of the last 66 vectors. Maximum step size ( 0.354) exceeded in Quadratic search. -- Step size scaled by 0.615 Iteration 1 RMS(Cart)= 0.07439114 RMS(Int)= 0.00068241 Iteration 2 RMS(Cart)= 0.00307836 RMS(Int)= 0.00008913 Iteration 3 RMS(Cart)= 0.00000315 RMS(Int)= 0.00008913 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008913 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.49000 0.00009 -0.00017 0.00051 0.00033 3.49033 R2 2.55000 0.00006 0.00008 -0.00014 -0.00006 2.54994 R3 3.16657 -0.00637 0.00054 -0.00556 -0.00503 3.16154 R4 2.97533 -0.00188 0.00004 -0.00311 -0.00306 2.97227 R5 3.02421 -0.00019 0.00033 -0.00050 -0.00017 3.02405 R6 2.80022 0.00119 0.00072 0.00320 0.00392 2.80414 R7 3.08662 0.00320 0.00044 0.00984 0.01028 3.09689 R8 2.99431 -0.00157 0.00024 -0.00015 0.00009 2.99440 R9 3.01400 -0.00061 -0.00039 -0.00359 -0.00398 3.01002 R10 2.81781 -0.00029 0.00004 -0.00014 -0.00010 2.81771 R11 3.03974 -0.00076 0.00077 -0.00132 -0.00056 3.03919 R12 3.03903 -0.00037 0.00073 -0.00095 -0.00023 3.03881 R13 3.04253 -0.00000 0.00040 0.00017 0.00057 3.04310 R14 2.79955 -0.00012 -0.00001 -0.00036 -0.00037 2.79918 R15 2.76678 0.00126 0.00117 0.00163 0.00280 2.76957 R16 2.73070 -0.00252 0.00002 -0.00030 -0.00028 2.73042 R17 2.72180 -0.00006 0.00031 -0.00021 0.00010 2.72190 R18 1.87189 0.00001 0.00045 -0.00081 -0.00035 1.87154 R19 1.85872 0.00220 0.00094 0.00558 0.00652 1.86524 R20 1.83675 -0.00020 0.00008 -0.00001 0.00007 1.83683 R21 1.83704 -0.00015 0.00006 0.00002 0.00008 1.83713 R22 2.65545 0.00053 -0.00031 0.00198 0.00167 2.65712 R23 1.86357 -0.00065 0.00032 0.00045 0.00077 1.86434 R24 2.62179 0.00026 -0.00068 0.00077 0.00009 2.62188 R25 1.86664 -0.00017 0.00051 -0.00084 -0.00034 1.86630 R26 2.66675 -0.00652 0.00004 -0.00000 0.00006 2.66681 R27 2.72535 -0.00414 0.00069 0.00094 0.00150 2.72684 R28 2.33138 0.00131 0.00018 -0.00065 -0.00046 2.33091 R29 2.31812 0.00006 -0.00020 0.00006 -0.00013 2.31799 R30 2.75885 -0.00009 0.00006 0.00108 0.00114 2.75999 R31 2.56320 0.00127 -0.00037 0.00060 0.00023 2.56343 R32 1.90872 -0.00007 0.00007 0.00010 0.00018 1.90889 R33 2.75344 -0.00011 0.00008 -0.00013 -0.00006 2.75338 R34 2.58107 0.00014 0.00022 -0.00038 -0.00016 2.58091 R35 1.90875 -0.00004 0.00000 0.00006 0.00007 1.90881 R36 2.53665 0.00285 -0.00080 0.00107 0.00027 2.53692 R37 1.90824 -0.00052 0.00007 -0.00013 -0.00005 1.90819 R38 1.92289 -0.00074 0.00093 -0.00112 -0.00019 1.92270 R39 2.76599 0.00202 0.00150 0.00043 0.00193 2.76793 R40 2.61245 0.00141 0.00026 -0.00027 -0.00001 2.61244 R41 2.60406 0.00112 0.00009 -0.00070 -0.00059 2.60346 R42 2.61489 -0.00330 0.00013 -0.00037 -0.00025 2.61464 R43 2.48338 -0.00344 0.00054 -0.00043 0.00012 2.48350 R44 2.55750 -0.00079 0.00039 -0.00050 -0.00010 2.55739 R45 2.52172 0.00221 -0.00052 0.00063 0.00012 2.52183 R46 2.54152 -0.00021 -0.00002 0.00002 -0.00000 2.54151 R47 2.53508 0.00094 0.00001 -0.00002 -0.00000 2.53508 R48 2.97704 0.00036 0.00208 0.00058 0.00266 2.97970 R49 2.91287 -0.00032 -0.00066 -0.00208 -0.00274 2.91014 R50 2.90978 -0.00011 0.00026 0.00014 0.00039 2.91018 R51 2.91121 -0.00033 -0.00020 -0.00074 -0.00095 2.91026 R52 2.91368 0.00032 -0.00049 0.00013 -0.00036 2.91332 R53 2.07701 -0.00002 -0.00062 -0.00011 -0.00074 2.07627 R54 2.89865 -0.00009 0.00030 -0.00047 -0.00017 2.89848 R55 2.06437 -0.00006 0.00009 0.00009 0.00018 2.06455 R56 2.06801 -0.00003 -0.00009 0.00006 -0.00003 2.06798 R57 2.06490 -0.00006 -0.00065 0.00052 -0.00013 2.06477 R58 2.05644 0.00004 0.00030 -0.00138 -0.00108 2.05536 R59 2.06912 0.00000 -0.00001 0.00003 0.00003 2.06915 R60 2.06572 -0.00004 -0.00013 -0.00006 -0.00019 2.06553 R61 2.89996 -0.00006 0.00022 -0.00144 -0.00122 2.89874 R62 2.06209 0.00008 -0.00006 -0.00027 -0.00033 2.06177 R63 2.06719 -0.00023 0.00005 0.00026 0.00030 2.06749 R64 2.87855 -0.00164 0.00065 0.00123 0.00188 2.88043 R65 2.06661 0.00006 -0.00015 -0.00005 -0.00021 2.06640 R66 2.06871 -0.00011 -0.00020 0.00033 0.00013 2.06884 R67 2.88874 -0.00032 0.00003 0.00021 0.00024 2.88899 R68 2.07690 -0.00013 0.00020 0.00015 0.00035 2.07725 R69 2.06966 0.00010 0.00021 -0.00014 0.00007 2.06973 R70 2.06867 0.00016 0.00017 0.00064 0.00081 2.06947 R71 2.06516 0.00031 0.00019 0.00045 0.00065 2.06580 R72 2.06844 0.00004 -0.00007 0.00003 -0.00003 2.06840 R73 2.07425 0.00000 0.00006 -0.00029 -0.00023 2.07402 R74 2.06594 -0.00002 -0.00028 -0.00007 -0.00035 2.06559 R75 2.07055 -0.00014 -0.00006 0.00003 -0.00003 2.07052 R76 2.91881 0.00190 0.00107 -0.00079 0.00043 2.91924 R77 2.07639 -0.00015 0.00001 -0.00043 -0.00042 2.07596 R78 2.91279 0.00176 -0.00222 -0.00163 -0.00397 2.90882 R79 2.06390 0.00016 0.00002 -0.00021 -0.00019 2.06371 R80 2.90798 0.00581 0.00008 -0.00219 -0.00205 2.90592 R81 2.08765 -0.00002 0.00030 -0.00009 0.00021 2.08786 R82 2.06778 -0.00003 0.00005 -0.00011 -0.00006 2.06772 R83 2.67348 -0.00293 0.00143 -0.00125 0.00018 2.67365 R84 2.63762 0.00258 -0.00013 -0.00036 -0.00051 2.63711 R85 2.04052 -0.00018 0.00038 0.00044 0.00082 2.04134 R86 2.05585 -0.00020 0.00003 0.00001 0.00004 2.05588 A1 1.68294 0.00004 0.00003 -0.00018 -0.00016 1.68279 A2 1.82833 -0.01164 0.00054 0.00455 0.00508 1.83341 A3 1.78540 0.00024 -0.00013 -0.00002 -0.00016 1.78523 A4 1.91402 0.00649 -0.00198 -0.00097 -0.00297 1.91106 A5 1.84408 -0.00593 0.00116 0.00358 0.00473 1.84881 A6 2.01750 0.00924 0.00184 -0.00415 -0.00230 2.01520 A7 2.04864 -0.00082 -0.00143 -0.00178 -0.00322 2.04542 A8 1.79305 -0.01651 0.00162 0.00488 0.00650 1.79956 A9 1.81923 0.01418 -0.00285 -0.00036 -0.00321 1.81602 A10 1.92136 -0.00420 -0.00184 -0.00836 -0.01018 1.91118 A11 1.79746 0.00887 -0.00034 0.00095 0.00060 1.79806 A12 2.04224 -0.00196 0.00033 -0.00408 -0.00378 2.03846 A13 2.05982 -0.00052 0.00275 0.00743 0.01015 2.06997 A14 1.77485 0.00004 -0.00063 -0.00068 -0.00131 1.77355 A15 1.77243 0.00003 0.00070 -0.00210 -0.00140 1.77104 A16 2.03115 -0.00005 -0.00039 0.00263 0.00223 2.03339 A17 1.79613 0.00007 -0.00014 0.00130 0.00116 1.79729 A18 2.02755 -0.00005 -0.00018 -0.00126 -0.00144 2.02611 A19 2.02250 -0.00002 0.00063 -0.00013 0.00050 2.02300 A20 1.96437 0.02268 -0.00586 0.00368 -0.00217 1.96219 A21 2.19271 -0.02837 -0.00014 -0.00007 -0.00021 2.19250 A22 2.11525 -0.01039 -0.00565 -0.00411 -0.00976 2.10549 A23 2.06435 0.00082 -0.00151 0.00761 0.00610 2.07044 A24 1.88613 0.00065 0.00046 -0.00201 -0.00155 1.88458 A25 1.89360 0.00058 -0.00285 -0.00467 -0.00752 1.88608 A26 1.93387 -0.00003 -0.00058 -0.00020 -0.00078 1.93309 A27 1.93317 -0.00002 -0.00019 0.00057 0.00038 1.93355 A28 1.92777 0.00204 0.00042 -0.00357 -0.00315 1.92462 A29 1.84969 0.00007 0.00030 0.00169 0.00199 1.85168 A30 1.92844 0.00384 0.00123 -0.00048 -0.00043 1.92802 A31 2.13724 0.00016 -0.00059 -0.00044 -0.00122 2.13602 A32 2.07076 -0.00000 0.00044 0.00030 0.00054 2.07130 A33 2.07227 -0.00016 -0.00041 -0.00035 -0.00096 2.07131 A34 2.12998 0.00000 -0.00009 0.00045 0.00035 2.13033 A35 2.07393 0.00000 0.00035 -0.00025 0.00009 2.07402 A36 2.07702 -0.00001 -0.00035 0.00064 0.00028 2.07729 A37 2.05816 0.00069 -0.00193 0.00185 -0.00021 2.05795 A38 2.13930 -0.00122 0.00289 -0.00369 -0.00092 2.13838 A39 2.08558 0.00053 -0.00077 0.00189 0.00100 2.08657 A40 2.23124 0.01408 -0.00228 -0.00087 -0.00322 2.22802 A41 2.19693 -0.01263 0.00233 -0.00076 0.00149 2.19842 A42 1.85262 -0.00143 -0.00012 0.00067 0.00048 1.85310 A43 1.82738 -0.00119 0.00134 -0.00002 0.00129 1.82867 A44 2.07395 -0.00033 0.00045 -0.00036 0.00008 2.07403 A45 1.94818 -0.00067 0.00037 -0.00070 -0.00033 1.94785 A46 1.81785 -0.00058 0.00107 -0.00481 -0.00374 1.81411 A47 1.96378 -0.00096 0.00131 0.00184 0.00315 1.96692 A48 1.91304 0.00132 -0.00158 -0.00077 -0.00236 1.91069 A49 1.92705 -0.00132 -0.00199 -0.00106 -0.00305 1.92400 A50 1.92125 0.00172 0.00150 0.00353 0.00503 1.92628 A51 1.91865 -0.00010 -0.00022 0.00110 0.00090 1.91955 A52 1.98921 -0.00086 0.00403 0.00034 0.00437 1.99358 A53 1.90812 -0.00066 0.00373 -0.00107 0.00266 1.91078 A54 1.83299 0.00006 -0.00441 -0.00044 -0.00487 1.82812 A55 1.97013 -0.00000 -0.00315 0.00019 -0.00297 1.96717 A56 1.86200 0.00015 0.00049 -0.00119 -0.00068 1.86131 A57 1.89345 0.00149 -0.00119 0.00228 0.00110 1.89455 A58 1.89933 -0.00004 0.00008 0.00016 0.00024 1.89957 A59 1.91586 0.00006 -0.00046 0.00008 -0.00039 1.91548 A60 1.91308 0.00004 0.00023 -0.00016 0.00007 1.91315 A61 1.90353 -0.00006 0.00030 -0.00025 0.00005 1.90358 A62 1.92458 -0.00000 -0.00025 0.00062 0.00037 1.92495 A63 1.90740 0.00001 0.00009 -0.00044 -0.00034 1.90706 A64 1.96102 0.00633 0.00179 0.00169 0.00346 1.96448 A65 1.82522 -0.00104 -0.00085 0.00032 -0.00056 1.82467 A66 1.90789 -0.00315 -0.00089 -0.00198 -0.00288 1.90501 A67 1.93186 0.00331 0.00136 0.00235 0.00369 1.93555 A68 1.94009 -0.00570 -0.00089 -0.00128 -0.00217 1.93792 A69 1.89337 0.00039 -0.00054 -0.00111 -0.00165 1.89172 A70 1.95796 0.00001 0.00005 -0.00042 -0.00038 1.95758 A71 1.88573 0.00011 -0.00057 0.00119 0.00062 1.88635 A72 1.88403 -0.00004 0.00050 -0.00133 -0.00083 1.88320 A73 1.93048 -0.00008 0.00035 0.00029 0.00063 1.93111 A74 1.91362 -0.00001 -0.00017 -0.00023 -0.00040 1.91323 A75 1.89015 0.00001 -0.00016 0.00051 0.00035 1.89051 A76 1.97124 -0.00043 0.00042 -0.00222 -0.00180 1.96944 A77 1.89986 -0.00008 -0.00001 -0.00062 -0.00064 1.89922 A78 1.88250 0.00042 -0.00081 0.00264 0.00183 1.88433 A79 1.90790 0.00031 0.00015 0.00026 0.00041 1.90831 A80 1.91600 -0.00010 0.00023 0.00112 0.00136 1.91736 A81 1.88428 -0.00011 -0.00001 -0.00116 -0.00117 1.88311 A82 1.88117 -0.01226 0.00499 0.00652 0.01149 1.89266 A83 1.90908 -0.00161 0.00008 0.00004 0.00008 1.90916 A84 1.89733 0.00970 -0.00179 -0.00255 -0.00436 1.89297 A85 1.95043 -0.00085 -0.00191 0.00273 0.00079 1.95122 A86 1.91554 0.00643 0.00019 -0.00334 -0.00314 1.91241 A87 1.90942 -0.00119 -0.00148 -0.00340 -0.00488 1.90454 A88 1.93667 -0.00041 0.00020 0.00218 0.00237 1.93904 A89 1.90913 0.00008 0.00099 -0.00087 0.00011 1.90925 A90 1.91695 -0.00004 0.00044 -0.00025 0.00019 1.91714 A91 1.87943 0.00018 -0.00054 0.00127 0.00072 1.88015 A92 1.94984 0.00018 -0.00005 -0.00196 -0.00202 1.94782 A93 1.86992 0.00003 -0.00105 -0.00043 -0.00148 1.86843 A94 1.94587 -0.00002 0.00058 0.00028 0.00086 1.94672 A95 1.92621 0.00002 -0.00024 -0.00089 -0.00113 1.92508 A96 1.93791 0.00008 -0.00010 0.00182 0.00172 1.93964 A97 1.88536 -0.00003 -0.00040 0.00028 -0.00012 1.88524 A98 1.88097 -0.00009 -0.00005 -0.00080 -0.00085 1.88013 A99 1.88536 0.00004 0.00019 -0.00076 -0.00056 1.88480 A100 1.94932 -0.00021 -0.00035 -0.00131 -0.00166 1.94766 A101 1.93004 0.00018 -0.00001 0.00086 0.00085 1.93089 A102 1.93287 0.00009 -0.00010 0.00004 -0.00006 1.93281 A103 1.87729 -0.00001 -0.00001 0.00055 0.00054 1.87783 A104 1.89072 0.00007 -0.00016 -0.00015 -0.00032 1.89041 A105 1.88122 -0.00012 0.00066 0.00005 0.00072 1.88194 A106 1.86572 -0.00956 -0.00030 0.00138 0.00128 1.86699 A107 1.84610 -0.00128 0.00137 0.00369 0.00471 1.85081 A108 1.94101 0.00255 0.00033 -0.00170 -0.00132 1.93969 A109 1.99620 0.01064 -0.00134 -0.00299 -0.00420 1.99200 A110 1.90071 -0.00031 0.00054 -0.00186 -0.00138 1.89933 A111 1.91361 -0.00213 -0.00056 0.00154 0.00101 1.91463 A112 1.91748 -0.00520 0.00226 0.00737 0.00985 1.92733 A113 1.85380 0.00098 -0.00018 -0.00114 -0.00191 1.85188 A114 1.89298 -0.00153 -0.00050 -0.00430 -0.00461 1.88837 A115 1.96000 0.00195 -0.00260 -0.00025 -0.00260 1.95739 A116 1.90548 0.00211 0.00060 -0.00347 -0.00297 1.90251 A117 1.93256 0.00141 0.00045 0.00185 0.00236 1.93492 A118 2.02559 -0.00017 -0.00052 -0.00121 -0.00158 2.02400 A119 1.96835 0.00163 -0.00066 0.00097 0.00046 1.96881 A120 1.96744 0.00027 0.00118 -0.00074 0.00038 1.96782 A121 1.75533 0.00064 -0.00019 -0.00083 -0.00135 1.75398 A122 1.86612 -0.00035 0.00006 0.00122 0.00130 1.86742 A123 1.86271 -0.00224 0.00005 0.00076 0.00084 1.86354 A124 1.93277 0.00118 -0.00136 0.00090 -0.00036 1.93240 A125 1.89231 0.00285 0.00058 -0.00346 -0.00275 1.88956 A126 1.91242 -0.00085 0.00050 -0.00033 0.00003 1.91245 A127 1.79383 -0.00422 -0.00093 -0.00280 -0.00425 1.78957 A128 1.98187 0.00134 -0.00001 0.00300 0.00318 1.98505 A129 1.94644 -0.00030 0.00122 0.00233 0.00373 1.95017 A130 2.12515 0.00153 0.00016 -0.00015 0.00001 2.12516 A131 2.12122 -0.00161 0.00114 -0.00064 0.00049 2.12171 A132 2.03681 0.00008 -0.00128 0.00078 -0.00050 2.03631 A133 2.13716 -0.00003 0.00004 0.00020 0.00021 2.13736 A134 2.12847 0.00065 0.00044 0.00072 0.00112 2.12958 A135 2.01750 -0.00062 -0.00034 -0.00100 -0.00138 2.01612 A136 2.07304 0.00350 -0.00173 0.00207 0.00034 2.07338 A137 2.14729 -0.00294 0.00243 -0.00258 -0.00015 2.14714 A138 2.06285 -0.00056 -0.00070 0.00052 -0.00019 2.06265 A139 2.24095 0.00390 -0.00082 0.00008 -0.00076 2.24019 A140 1.83962 -0.00237 0.00118 -0.00072 0.00040 1.84002 A141 2.20260 -0.00152 -0.00023 0.00061 0.00035 2.20295 A142 2.32050 -0.00472 0.00115 -0.00018 0.00100 2.32150 A143 1.92887 0.00237 -0.00136 0.00039 -0.00100 1.92786 A144 2.03382 0.00234 0.00020 -0.00022 -0.00000 2.03381 A145 1.97624 0.00262 -0.00082 -0.00034 -0.00119 1.97505 A146 2.11295 -0.00119 -0.00092 0.00001 -0.00095 2.11200 A147 2.19398 -0.00143 0.00189 0.00030 0.00214 2.19612 A148 2.24493 0.00074 -0.00007 0.00014 0.00007 2.24500 A149 2.01928 -0.00036 0.00007 0.00000 0.00007 2.01935 A150 2.01896 -0.00038 -0.00002 -0.00011 -0.00013 2.01882 D1 3.02801 -0.00000 -0.00133 0.00502 0.00369 3.03170 D2 0.94600 0.00006 -0.00148 0.00519 0.00371 0.94971 D3 -1.14917 -0.00001 -0.00145 0.00578 0.00433 -1.14484 D4 -3.10301 -0.01530 0.01421 0.01427 0.02849 -3.07452 D5 1.25921 -0.00512 0.01284 0.00889 0.02173 1.28094 D6 -0.92751 -0.00767 0.01566 0.01152 0.02716 -0.90034 D7 -0.62467 0.00808 0.01540 0.03442 0.04982 -0.57486 D8 1.25347 0.00178 0.01590 0.03743 0.05333 1.30680 D9 -2.73301 0.00277 0.01643 0.03486 0.05129 -2.68173 D10 -0.90702 -0.00733 -0.00137 0.01875 0.01737 -0.88965 D11 -2.81604 0.00723 -0.00229 0.01262 0.01032 -2.80572 D12 1.18824 0.00054 -0.00476 0.01653 0.01178 1.20002 D13 -3.09015 0.01216 -0.02738 -0.01850 -0.04587 -3.13602 D14 1.32276 0.00367 -0.02666 -0.02104 -0.04767 1.27509 D15 -0.90257 -0.00247 -0.02699 -0.02487 -0.05189 -0.95446 D16 2.22912 -0.02331 -0.02198 -0.02263 -0.04461 2.18451 D17 -2.16721 -0.01054 -0.02464 -0.02117 -0.04580 -2.21301 D18 0.12267 -0.00492 -0.02102 -0.01337 -0.03440 0.08827 D19 -0.98532 -0.00415 0.01994 0.07770 0.09766 -0.88766 D20 -2.85232 0.00618 0.01922 0.07222 0.09147 -2.76085 D21 1.15156 0.00128 0.01708 0.07129 0.08832 1.23988 D22 3.10529 -0.00015 -0.00453 0.01825 0.01373 3.11902 D23 -1.32832 -0.00006 -0.00465 0.01887 0.01422 -1.31410 D24 0.88430 -0.00009 -0.00355 0.01873 0.01518 0.89948 D25 -1.63739 -0.00016 0.00055 -0.00996 -0.00941 -1.64681 D26 2.81482 -0.00022 0.00002 -0.00789 -0.00787 2.80695 D27 0.58592 -0.00022 -0.00056 -0.00792 -0.00848 0.57744 D28 2.80689 -0.00010 0.00160 0.01005 0.01165 2.81854 D29 -1.64346 -0.00003 0.00110 0.00907 0.01017 -1.63329 D30 0.58862 -0.00004 0.00117 0.00839 0.00956 0.59818 D31 -2.08463 0.00984 0.01637 -0.02313 -0.00675 -2.09138 D32 2.10225 0.00308 0.01433 -0.02708 -0.01274 2.08950 D33 0.07782 0.00462 0.01581 -0.02504 -0.00924 0.06858 D34 -2.65971 0.00948 0.01591 -0.01956 -0.00367 -2.66338 D35 -0.53574 -0.00001 0.01667 -0.01223 0.00445 -0.53129 D36 1.54822 0.00337 0.01384 -0.01784 -0.00398 1.54424 D37 -1.46713 -0.00180 0.00893 -0.00448 0.00420 -1.46293 D38 2.86043 0.00104 0.01040 0.00026 0.01091 2.87134 D39 0.73240 0.00015 0.00827 -0.00022 0.00805 0.74045 D40 -1.27051 -0.00003 0.04405 -0.00408 0.03995 -1.23057 D41 0.95242 -0.00126 0.04603 -0.00445 0.04160 0.99402 D42 2.98108 0.00019 0.04411 -0.00254 0.04158 3.02266 D43 1.09903 -0.00071 -0.00875 -0.00119 -0.00984 1.08920 D44 3.11084 0.00121 -0.00986 -0.00240 -0.01237 3.09847 D45 -1.06139 -0.00032 -0.00943 -0.00123 -0.01065 -1.07204 D46 -2.53490 -0.00529 0.01578 0.02792 0.04372 -2.49119 D47 -0.40078 0.00144 0.01478 0.02714 0.04202 -0.35877 D48 1.67559 -0.00052 0.01512 0.03028 0.04535 1.72094 D49 2.12101 -0.00220 -0.02018 -0.03151 -0.05168 2.06933 D50 -0.00277 -0.00221 -0.01820 -0.03468 -0.05296 -0.05573 D51 -2.08067 -0.00361 -0.01838 -0.03400 -0.05233 -2.13300 D52 -1.42137 0.00015 -0.01150 0.01887 0.00737 -1.41400 D53 2.73938 0.00009 -0.01196 0.02044 0.00848 2.74786 D54 0.69915 0.00004 -0.01150 0.02070 0.00920 0.70836 D55 1.80343 0.00007 0.00221 0.02589 0.02810 1.83153 D56 -0.31901 0.00002 0.00175 0.02746 0.02922 -0.28979 D57 -2.35923 -0.00004 0.00221 0.02772 0.02994 -2.32930 D58 0.03552 -0.00017 0.00625 0.00083 0.00708 0.04260 D59 -3.10668 -0.00009 0.00562 -0.00183 0.00377 -3.10290 D60 3.09384 -0.00009 -0.00743 -0.00616 -0.01358 3.08026 D61 -0.04836 -0.00001 -0.00807 -0.00883 -0.01689 -0.06525 D62 1.43462 0.00001 -0.00239 0.01592 0.01353 1.44815 D63 -2.71609 -0.00002 -0.00232 0.01682 0.01451 -2.70158 D64 -0.67561 0.00004 -0.00255 0.01735 0.01481 -0.66080 D65 -1.63404 0.00004 -0.00157 0.00242 0.00085 -1.63319 D66 0.49844 0.00002 -0.00149 0.00332 0.00182 0.50026 D67 2.53891 0.00007 -0.00172 0.00385 0.00213 2.54104 D68 0.03730 -0.00009 0.00272 -0.01031 -0.00759 0.02971 D69 -3.09279 0.00001 0.00006 -0.00291 -0.00285 -3.09564 D70 3.10583 -0.00012 0.00194 0.00318 0.00511 3.11094 D71 -0.02426 -0.00002 -0.00073 0.01058 0.00985 -0.01441 D72 -0.00969 0.00025 -0.00451 0.00022 -0.00429 -0.01398 D73 3.13600 0.00018 -0.00290 -0.00129 -0.00420 3.13181 D74 -3.13265 0.00013 0.00511 -0.00255 0.00256 -3.13009 D75 0.01304 0.00006 0.00672 -0.00406 0.00265 0.01569 D76 2.82158 0.00043 0.02034 0.02354 0.04375 2.86534 D77 0.78454 0.00228 0.01960 0.01976 0.03948 0.82402 D78 -1.36290 -0.00219 0.02087 0.02128 0.04214 -1.32076 D79 -0.40478 0.00065 0.01746 0.00661 0.02395 -0.38084 D80 -2.44183 0.00250 0.01671 0.00283 0.01967 -2.42215 D81 1.69392 -0.00197 0.01798 0.00435 0.02234 1.71625 D82 -0.07513 -0.00028 -0.00502 -0.01186 -0.01680 -0.09192 D83 3.07178 0.00006 -0.00955 -0.00580 -0.01529 3.05649 D84 3.13796 0.00017 -0.00265 0.00246 -0.00020 3.13776 D85 0.00167 0.00050 -0.00718 0.00852 0.00132 0.00299 D86 -3.07905 -0.00141 0.00733 0.00672 0.01414 -3.06491 D87 0.06735 -0.00071 0.00147 0.01370 0.01524 0.08259 D88 -0.00713 -0.00044 0.00491 -0.00724 -0.00235 -0.00947 D89 3.13927 0.00026 -0.00096 -0.00026 -0.00124 3.13802 D90 3.13196 0.00019 -0.00092 -0.00345 -0.00436 3.12760 D91 -0.00797 0.00017 -0.00452 0.00314 -0.00138 -0.00935 D92 0.00928 0.00017 -0.00028 0.00257 0.00230 0.01157 D93 -3.13738 -0.00057 0.00587 -0.00480 0.00112 -3.13626 D94 -3.13640 -0.00015 0.00109 -0.00169 -0.00061 -3.13701 D95 0.00129 -0.00008 -0.00044 -0.00026 -0.00070 0.00059 D96 0.00526 -0.00015 -0.00064 -0.00132 -0.00196 0.00330 D97 -3.14103 0.00021 0.00114 0.00675 0.00789 -3.13314 D98 -3.13986 0.00035 -0.00642 0.00228 -0.00411 3.13921 D99 -0.00461 -0.00005 -0.00095 -0.00496 -0.00592 -0.01053 D100 -0.00366 0.00022 0.00129 0.00372 0.00501 0.00135 D101 -3.14055 -0.00014 -0.00050 -0.00435 -0.00484 3.13780 D102 -0.68656 0.00243 0.00820 0.01094 0.01914 -0.66742 D103 -2.87707 0.00407 0.00236 0.01197 0.01434 -2.86273 D104 1.32807 0.00213 0.00528 0.00983 0.01513 1.34321 D105 1.40083 -0.00003 0.00716 0.00765 0.01480 1.41563 D106 -0.78968 0.00161 0.00132 0.00868 0.00999 -0.77969 D107 -2.86772 -0.00033 0.00424 0.00654 0.01079 -2.85693 D108 -2.74182 0.00012 0.00664 0.00978 0.01641 -2.72540 D109 1.35086 0.00176 0.00080 0.01081 0.01160 1.36247 D110 -0.72718 -0.00018 0.00372 0.00867 0.01240 -0.71478 D111 -2.85928 -0.00532 0.00685 0.00556 0.01241 -2.84687 D112 -0.82594 -0.00051 0.00775 0.00855 0.01631 -0.80963 D113 1.27948 -0.00160 0.00739 0.00787 0.01526 1.29474 D114 1.31181 -0.00315 0.00571 0.00674 0.01244 1.32425 D115 -2.93804 0.00166 0.00661 0.00973 0.01634 -2.92170 D116 -0.83261 0.00057 0.00625 0.00905 0.01529 -0.81733 D117 -0.80970 -0.00329 0.00628 0.00373 0.01000 -0.79969 D118 1.22364 0.00153 0.00718 0.00671 0.01390 1.23755 D119 -2.95412 0.00044 0.00682 0.00603 0.01285 -2.94127 D120 -0.93495 0.00107 -0.00145 0.01008 0.00863 -0.92632 D121 -3.03029 0.00111 -0.00117 0.01015 0.00898 -3.02131 D122 1.16274 0.00100 -0.00119 0.01050 0.00931 1.17205 D123 1.08780 -0.00110 -0.00061 0.00455 0.00394 1.09175 D124 -1.00753 -0.00106 -0.00033 0.00461 0.00429 -1.00324 D125 -3.09769 -0.00117 -0.00035 0.00496 0.00462 -3.09307 D126 -3.07234 0.00012 -0.00017 0.00900 0.00883 -3.06351 D127 1.11551 0.00016 0.00011 0.00907 0.00918 1.12469 D128 -0.97464 0.00005 0.00009 0.00942 0.00950 -0.96514 D129 1.01540 0.00044 0.00687 -0.00577 0.00110 1.01650 D130 3.10540 0.00042 0.00663 -0.00536 0.00126 3.10667 D131 -1.09356 0.00044 0.00739 -0.00471 0.00267 -1.09089 D132 -0.97417 -0.00055 0.00566 -0.00152 0.00414 -0.97003 D133 1.11584 -0.00057 0.00541 -0.00111 0.00430 1.12014 D134 -3.08313 -0.00055 0.00617 -0.00046 0.00571 -3.07742 D135 -3.10067 0.00005 0.00730 -0.00322 0.00407 -3.09660 D136 -1.01067 0.00003 0.00706 -0.00282 0.00423 -1.00644 D137 1.07355 0.00005 0.00781 -0.00217 0.00564 1.07919 D138 -0.68916 0.00082 -0.02114 -0.00304 -0.02417 -0.71333 D139 2.45304 0.00074 -0.02049 -0.00038 -0.02087 2.43217 D140 1.54448 -0.00086 -0.01519 -0.00330 -0.01848 1.52600 D141 -1.59651 -0.00094 -0.01454 -0.00064 -0.01518 -1.61169 D142 -2.67900 0.00030 -0.01723 -0.00317 -0.02040 -2.69939 D143 0.46320 0.00022 -0.01658 -0.00051 -0.01709 0.44611 D144 3.07638 0.00007 -0.00197 0.00098 -0.00099 3.07539 D145 0.96957 -0.00001 -0.00151 -0.00045 -0.00196 0.96761 D146 -1.11373 0.00002 -0.00142 -0.00112 -0.00254 -1.11627 D147 -1.11712 0.00008 -0.00230 0.00101 -0.00128 -1.11840 D148 3.05926 -0.00001 -0.00184 -0.00041 -0.00225 3.05700 D149 0.97596 0.00003 -0.00175 -0.00108 -0.00284 0.97312 D150 0.97746 0.00005 -0.00215 0.00070 -0.00145 0.97601 D151 -1.12935 -0.00003 -0.00169 -0.00073 -0.00242 -1.13177 D152 3.07053 0.00000 -0.00160 -0.00140 -0.00300 3.06753 D153 -2.99253 0.00008 -0.00175 -0.00242 -0.00418 -2.99671 D154 -0.92149 0.00010 -0.00169 -0.00008 -0.00177 -0.92326 D155 1.12617 0.00016 -0.00212 -0.00126 -0.00338 1.12278 D156 -0.87464 -0.00009 -0.00138 -0.00451 -0.00590 -0.88053 D157 1.19640 -0.00006 -0.00132 -0.00217 -0.00349 1.19292 D158 -3.03912 -0.00001 -0.00175 -0.00335 -0.00510 -3.04423 D159 1.18917 -0.00010 -0.00117 -0.00510 -0.00627 1.18291 D160 -3.02297 -0.00008 -0.00110 -0.00276 -0.00386 -3.02683 D161 -0.97531 -0.00002 -0.00153 -0.00394 -0.00547 -0.98079 D162 0.94190 -0.01163 -0.00468 -0.00435 -0.00881 0.93309 D163 3.00093 -0.01259 -0.00506 -0.00110 -0.00637 2.99456 D164 -1.13193 -0.00794 -0.00585 -0.00140 -0.00725 -1.13918 D165 -1.15620 -0.00118 -0.00686 -0.01027 -0.01693 -1.17313 D166 0.90283 -0.00215 -0.00724 -0.00702 -0.01449 0.88834 D167 3.05315 0.00251 -0.00803 -0.00733 -0.01536 3.03779 D168 3.00549 -0.00353 -0.00387 -0.00549 -0.00914 2.99635 D169 -1.21867 -0.00449 -0.00425 -0.00224 -0.00670 -1.22536 D170 0.93166 0.00016 -0.00504 -0.00254 -0.00757 0.92408 D171 0.56484 0.00019 -0.01221 -0.03429 -0.04650 0.51834 D172 -2.58819 0.00009 -0.00957 -0.04165 -0.05122 -2.63941 D173 -1.52404 0.00022 -0.01320 -0.03528 -0.04848 -1.57252 D174 1.60611 0.00012 -0.01056 -0.04265 -0.05320 1.55291 D175 2.71045 -0.00002 -0.01155 -0.03443 -0.04598 2.66447 D176 -0.44258 -0.00013 -0.00891 -0.04179 -0.05070 -0.49328 D177 2.75825 0.00180 -0.00646 -0.00792 -0.01446 2.74378 D178 0.62922 -0.00056 -0.00523 -0.00791 -0.01327 0.61595 D179 -1.31283 0.00175 -0.00522 -0.00880 -0.01406 -1.32688 D180 -1.47663 -0.00491 -0.00666 -0.00545 -0.01214 -1.48877 D181 2.67753 -0.00727 -0.00543 -0.00543 -0.01094 2.66659 D182 0.73548 -0.00496 -0.00542 -0.00633 -0.01173 0.72376 D183 0.66383 0.00065 -0.00734 -0.00884 -0.01616 0.64767 D184 -1.46520 -0.00171 -0.00611 -0.00882 -0.01496 -1.48016 D185 2.87594 0.00059 -0.00610 -0.00972 -0.01575 2.86019 D186 -1.61677 -0.00032 0.01462 0.03275 0.04745 -1.56932 D187 0.40113 0.00125 0.01420 0.02767 0.04188 0.44301 D188 2.50623 -0.00112 0.01508 0.03025 0.04532 2.55155 D189 2.57003 0.00430 0.01348 0.02462 0.03812 2.60815 D190 -1.69525 0.00587 0.01306 0.01953 0.03255 -1.66270 D191 0.40985 0.00349 0.01393 0.02212 0.03599 0.44584 D192 0.43497 -0.00083 0.01417 0.02794 0.04209 0.47706 D193 2.45288 0.00074 0.01375 0.02286 0.03652 2.48940 D194 -1.72521 -0.00164 0.01462 0.02544 0.03996 -1.68525 D195 -0.72951 -0.00038 -0.00612 -0.01185 -0.01799 -0.74751 D196 -2.77635 -0.00087 -0.00437 -0.01002 -0.01434 -2.79069 D197 1.37756 0.00026 -0.00442 -0.01309 -0.01745 1.36010 D198 1.43934 0.00066 -0.00722 -0.01333 -0.02051 1.41882 D199 -0.60750 0.00017 -0.00547 -0.01150 -0.01686 -0.62436 D200 -2.73678 0.00130 -0.00552 -0.01457 -0.01997 -2.75675 D201 -2.89916 -0.00018 -0.00722 -0.01208 -0.01937 -2.91853 D202 1.33719 -0.00067 -0.00547 -0.01025 -0.01571 1.32147 D203 -0.79209 0.00046 -0.00552 -0.01332 -0.01883 -0.81092 D204 -0.01046 0.00026 -0.00469 0.00752 0.00282 -0.00764 D205 3.12939 0.00028 -0.00092 0.00062 -0.00030 3.12909 D206 3.13521 0.00018 -0.00310 0.00601 0.00291 3.13812 D207 -0.00813 0.00020 0.00067 -0.00088 -0.00021 -0.00834 D208 0.00385 -0.00043 0.00744 -0.00743 0.00000 0.00386 D209 -3.13638 -0.00044 0.00449 -0.00204 0.00244 -3.13394 D210 -3.13258 -0.00013 0.00300 -0.00155 0.00148 -3.13111 D211 0.01037 -0.00014 0.00005 0.00384 0.00391 0.01428 Item Value Threshold Converged? Maximum Force 0.028375 0.002500 NO RMS Force 0.003702 0.001667 NO Maximum Displacement 0.339409 0.010000 NO RMS Displacement 0.076056 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H36N7O16P3S)] Deg. of freedom 246 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -12.362983 -1.586641 -1.722755 2 15 0 0.777698 4.073365 -0.622566 3 15 0 3.359755 3.158004 -0.890137 4 15 0 8.134220 -1.705665 0.338300 5 8 0 1.978469 3.081492 -0.011571 6 8 0 -0.415217 3.944381 0.394386 7 8 0 4.321278 2.148803 -0.136583 8 8 0 6.577410 -2.105852 0.286120 9 8 0 0.320850 3.284500 -1.937786 10 8 0 3.973660 4.581018 -0.522345 11 8 0 8.702640 -2.756034 1.415102 12 8 0 8.664733 -2.299745 -1.061278 13 8 0 -1.412500 0.486518 2.473111 14 8 0 4.615022 -3.502044 -0.949044 15 8 0 4.003905 -0.428710 0.828341 16 8 0 1.313960 5.444716 -0.806256 17 8 0 3.057900 2.858654 -2.319315 18 8 0 8.441926 -0.279503 0.594272 19 8 0 -3.564986 -0.745354 1.184831 20 8 0 -8.845707 -0.640624 1.450854 21 7 0 -4.924987 0.782179 2.154444 22 7 0 -8.418751 -1.110273 -0.732127 23 7 0 -2.210002 -3.133857 -0.104920 24 7 0 2.198647 -1.824877 0.460418 25 7 0 0.057942 -1.253766 0.835563 26 7 0 -0.509274 -4.483472 -0.923484 27 7 0 1.833086 -3.949092 -0.714910 28 6 0 -2.180824 2.233241 0.847888 29 6 0 -2.505619 1.260933 2.045968 30 6 0 -10.797338 -0.697965 -1.309918 31 6 0 -0.760383 2.741436 1.157112 32 6 0 -9.712396 -1.731807 -0.983340 33 6 0 -6.139838 -0.010595 1.984828 34 6 0 4.953372 1.062626 -0.849561 35 6 0 -6.718001 0.081762 0.567016 36 6 0 -2.206693 1.522437 -0.518013 37 6 0 -3.181444 3.403919 0.850974 38 6 0 3.658996 -1.770474 0.559586 39 6 0 5.217529 -0.071023 0.134527 40 6 0 4.395144 -2.147392 -0.745182 41 6 0 5.699310 -1.351491 -0.570934 42 6 0 -3.706582 0.338959 1.755493 43 6 0 -8.088873 -0.590154 0.486870 44 6 0 -0.898219 -3.355618 -0.284637 45 6 0 1.425803 -2.836946 -0.077703 46 6 0 0.103471 -2.464945 0.168221 47 6 0 1.316772 -0.912662 0.997262 48 6 0 0.794721 -4.707242 -1.097849 49 1 0 -13.140840 -0.487733 -1.813007 50 1 0 1.132199 3.073924 -2.465245 51 1 0 3.266683 5.259420 -0.641539 52 1 0 8.713835 -2.365130 2.304971 53 1 0 9.511919 -1.892794 -1.309817 54 1 0 -1.190110 -0.194402 1.794725 55 1 0 3.721511 -3.918770 -1.006850 56 1 0 -4.981049 1.651804 2.665322 57 1 0 -7.766627 -1.016196 -1.497756 58 1 0 -2.858955 -3.817244 -0.467515 59 1 0 -2.565442 -2.300807 0.358650 60 1 0 -2.752646 1.895518 2.908209 61 1 0 -10.954734 -0.058315 -0.438332 62 1 0 -10.490056 -0.080943 -2.159869 63 1 0 -0.674320 3.045572 2.203027 64 1 0 -0.018717 1.970197 0.961928 65 1 0 -9.593988 -2.441113 -1.809033 66 1 0 -9.995933 -2.291050 -0.088032 67 1 0 -6.886703 0.332007 2.702591 68 1 0 -5.899260 -1.051432 2.220978 69 1 0 4.307381 0.743877 -1.672252 70 1 0 5.903205 1.422432 -1.258107 71 1 0 -6.846812 1.138608 0.293516 72 1 0 -6.013655 -0.352214 -0.150722 73 1 0 -3.151918 3.957996 1.797908 74 1 0 -1.562075 0.637153 -0.522827 75 1 0 -1.858944 2.198163 -1.303822 76 1 0 -3.220029 1.198157 -0.774992 77 1 0 -2.951514 4.109246 0.048207 78 1 0 -4.203636 3.041090 0.696146 79 1 0 3.983982 -2.433550 1.372932 80 1 0 5.947560 0.263401 0.874680 81 1 0 3.841705 -1.674585 -1.576357 82 1 0 6.192613 -1.166921 -1.530015 83 1 0 1.671468 -0.017868 1.487596 84 1 0 1.049740 -5.624429 -1.624460 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0828196 0.0206486 0.0176713 808 basis functions, 1584 primitive gaussians, 808 cartesian basis functions 200 alpha electrons 200 beta electrons nuclear repulsion energy 7629.3308782520 Hartrees. NAtoms= 84 NActive= 84 NUniq= 84 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) (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) (A) (A) (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= 9.98D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -3831.30103941 A.U. after 13 cycles Convg = 0.2144D-08 -V/T = 2.0071 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.013770041 RMS 0.001926393 Step number 68 out of a maximum of 457 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 8.46D-01 RLast= 3.54D-01 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00181 0.00229 0.00237 0.00257 0.00273 Eigenvalues --- 0.00330 0.00348 0.00377 0.00548 0.00626 Eigenvalues --- 0.00683 0.00793 0.00908 0.01081 0.01278 Eigenvalues --- 0.01488 0.01701 0.01749 0.01860 0.01915 Eigenvalues --- 0.02036 0.02111 0.02190 0.02222 0.02246 Eigenvalues --- 0.02331 0.02400 0.02432 0.02477 0.02553 Eigenvalues --- 0.02643 0.02748 0.02838 0.02866 0.02913 Eigenvalues --- 0.02973 0.03124 0.03266 0.03381 0.03582 Eigenvalues --- 0.03743 0.04202 0.04408 0.04442 0.04489 Eigenvalues --- 0.04495 0.04547 0.04594 0.04860 0.05041 Eigenvalues --- 0.05075 0.05139 0.05169 0.05284 0.05371 Eigenvalues --- 0.05388 0.05422 0.05444 0.05475 0.05499 Eigenvalues --- 0.05523 0.05544 0.05568 0.05615 0.05639 Eigenvalues --- 0.05679 0.05769 0.05781 0.05848 0.05974 Eigenvalues --- 0.06141 0.06540 0.06771 0.06928 0.07299 Eigenvalues --- 0.07652 0.08768 0.09216 0.09238 0.09520 Eigenvalues --- 0.09778 0.09873 0.10344 0.10909 0.11772 Eigenvalues --- 0.11834 0.12299 0.12810 0.12978 0.13023 Eigenvalues --- 0.13281 0.13561 0.13645 0.13730 0.14102 Eigenvalues --- 0.14255 0.14328 0.14925 0.15091 0.15541 Eigenvalues --- 0.15725 0.15784 0.15846 0.15934 0.15986 Eigenvalues --- 0.15997 0.16001 0.16004 0.16006 0.16027 Eigenvalues --- 0.16072 0.16082 0.16085 0.16161 0.16190 Eigenvalues --- 0.16212 0.16320 0.16668 0.16794 0.16828 Eigenvalues --- 0.17649 0.17993 0.18009 0.18440 0.19020 Eigenvalues --- 0.19854 0.19948 0.20824 0.21029 0.21528 Eigenvalues --- 0.21766 0.21973 0.22004 0.22071 0.22146 Eigenvalues --- 0.22314 0.22410 0.22598 0.22764 0.23254 Eigenvalues --- 0.23495 0.23789 0.24344 0.24511 0.24780 Eigenvalues --- 0.24897 0.25092 0.25285 0.25387 0.25391 Eigenvalues --- 0.25744 0.25949 0.26009 0.26096 0.26315 Eigenvalues --- 0.26417 0.26877 0.26990 0.27583 0.27959 Eigenvalues --- 0.28010 0.28177 0.28900 0.29894 0.31044 Eigenvalues --- 0.33869 0.33955 0.34033 0.34130 0.34136 Eigenvalues --- 0.34218 0.34236 0.34288 0.34302 0.34331 Eigenvalues --- 0.34413 0.34439 0.34476 0.34485 0.34505 Eigenvalues --- 0.34561 0.34606 0.34640 0.34678 0.34773 Eigenvalues --- 0.34977 0.35243 0.35915 0.36914 0.37013 Eigenvalues --- 0.38400 0.38803 0.39548 0.40140 0.40963 Eigenvalues --- 0.41445 0.43587 0.43885 0.44316 0.45171 Eigenvalues --- 0.46958 0.47629 0.48373 0.49375 0.50308 Eigenvalues --- 0.50676 0.51360 0.51577 0.52078 0.52277 Eigenvalues --- 0.53095 0.53718 0.55002 0.55844 0.56869 Eigenvalues --- 0.58573 0.60231 0.61102 0.61546 0.63781 Eigenvalues --- 0.64122 0.64968 0.65749 0.69384 0.70623 Eigenvalues --- 0.71101 0.76451 0.76698 0.77485 0.79219 Eigenvalues --- 0.84365 0.89117 0.92895 0.93255 0.94073 Eigenvalues --- 0.97120 0.97609 0.98981 0.99318 1.00225 Eigenvalues --- 1.00950 1.01173 1.02728 1.23772 2.71910 Eigenvalues --- 9.771831000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.964 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.45221 -0.45221 Cosine: 0.964 > 0.500 Length: 1.037 GDIIS step was calculated using 2 of the last 67 vectors. Iteration 1 RMS(Cart)= 0.13305156 RMS(Int)= 0.00105043 Iteration 2 RMS(Cart)= 0.00538629 RMS(Int)= 0.00003251 Iteration 3 RMS(Cart)= 0.00000403 RMS(Int)= 0.00003251 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003251 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.49033 0.00003 0.00015 -0.00029 -0.00014 3.49019 R2 2.54994 0.00009 -0.00003 0.00047 0.00044 2.55039 R3 3.16154 -0.00497 -0.00227 -0.00547 -0.00775 3.15379 R4 2.97227 -0.00030 -0.00138 0.00099 -0.00039 2.97187 R5 3.02405 0.00000 -0.00008 0.00214 0.00207 3.02611 R6 2.80414 0.00061 0.00177 -0.00047 0.00130 2.80544 R7 3.09689 0.00414 0.00465 0.00460 0.00924 3.10614 R8 2.99440 0.00074 0.00004 0.00231 0.00235 2.99675 R9 3.01002 -0.00055 -0.00180 0.00047 -0.00133 3.00868 R10 2.81771 -0.00045 -0.00005 -0.00136 -0.00140 2.81630 R11 3.03919 -0.00068 -0.00025 -0.00056 -0.00081 3.03838 R12 3.03881 -0.00025 -0.00010 -0.00032 -0.00042 3.03839 R13 3.04310 -0.00009 0.00026 -0.00009 0.00017 3.04328 R14 2.79918 -0.00001 -0.00017 -0.00007 -0.00023 2.79895 R15 2.76957 0.00038 0.00126 -0.00022 0.00104 2.77061 R16 2.73042 -0.00047 -0.00013 0.00218 0.00205 2.73247 R17 2.72190 -0.00015 0.00005 0.00007 0.00012 2.72202 R18 1.87154 -0.00000 -0.00016 -0.00098 -0.00114 1.87040 R19 1.86524 0.00221 0.00295 0.00133 0.00427 1.86951 R20 1.83683 -0.00022 0.00003 -0.00054 -0.00051 1.83632 R21 1.83713 -0.00018 0.00004 -0.00049 -0.00045 1.83667 R22 2.65712 -0.00043 0.00076 -0.00273 -0.00197 2.65515 R23 1.86434 0.00011 0.00035 0.00171 0.00206 1.86641 R24 2.62188 0.00036 0.00004 0.00038 0.00042 2.62230 R25 1.86630 -0.00010 -0.00015 -0.00037 -0.00052 1.86579 R26 2.66681 -0.00298 0.00003 0.00286 0.00288 2.66969 R27 2.72684 -0.00253 0.00068 -0.00134 -0.00070 2.72614 R28 2.33091 0.00124 -0.00021 0.00081 0.00060 2.33152 R29 2.31799 0.00006 -0.00006 -0.00044 -0.00050 2.31749 R30 2.75999 -0.00002 0.00051 -0.00057 -0.00006 2.75993 R31 2.56343 0.00048 0.00010 -0.00097 -0.00087 2.56256 R32 1.90889 -0.00019 0.00008 -0.00054 -0.00046 1.90843 R33 2.75338 -0.00006 -0.00003 -0.00024 -0.00026 2.75312 R34 2.58091 0.00023 -0.00007 0.00066 0.00059 2.58150 R35 1.90881 -0.00004 0.00003 -0.00044 -0.00041 1.90841 R36 2.53692 0.00106 0.00012 -0.00124 -0.00112 2.53580 R37 1.90819 -0.00050 -0.00002 -0.00098 -0.00100 1.90718 R38 1.92270 0.00049 -0.00009 0.00215 0.00207 1.92477 R39 2.76793 0.00081 0.00087 -0.00017 0.00071 2.76863 R40 2.61244 0.00043 -0.00000 0.00074 0.00073 2.61317 R41 2.60346 0.00038 -0.00027 0.00108 0.00082 2.60428 R42 2.61464 -0.00200 -0.00011 -0.00201 -0.00213 2.61251 R43 2.48350 -0.00186 0.00005 -0.00090 -0.00084 2.48265 R44 2.55739 -0.00010 -0.00005 0.00031 0.00026 2.55765 R45 2.52183 0.00144 0.00005 0.00081 0.00087 2.52270 R46 2.54151 -0.00010 -0.00000 0.00016 0.00016 2.54167 R47 2.53508 0.00040 -0.00000 -0.00036 -0.00036 2.53472 R48 2.97970 0.00001 0.00120 0.00410 0.00530 2.98501 R49 2.91014 0.00072 -0.00124 0.00609 0.00486 2.91499 R50 2.91018 -0.00011 0.00018 0.00045 0.00063 2.91080 R51 2.91026 -0.00026 -0.00043 -0.00090 -0.00132 2.90894 R52 2.91332 0.00018 -0.00016 0.00001 -0.00016 2.91316 R53 2.07627 0.00015 -0.00033 -0.00007 -0.00040 2.07587 R54 2.89848 -0.00007 -0.00007 0.00037 0.00030 2.89878 R55 2.06455 -0.00008 0.00008 -0.00024 -0.00016 2.06440 R56 2.06798 -0.00002 -0.00001 -0.00010 -0.00012 2.06787 R57 2.06477 -0.00019 -0.00006 -0.00145 -0.00151 2.06327 R58 2.05536 0.00036 -0.00049 0.00145 0.00096 2.05632 R59 2.06915 -0.00001 0.00001 -0.00014 -0.00013 2.06902 R60 2.06553 0.00001 -0.00008 -0.00002 -0.00010 2.06543 R61 2.89874 -0.00002 -0.00055 0.00079 0.00023 2.89897 R62 2.06177 0.00015 -0.00015 0.00051 0.00037 2.06213 R63 2.06749 -0.00032 0.00014 -0.00051 -0.00037 2.06712 R64 2.88043 -0.00109 0.00085 -0.00046 0.00039 2.88082 R65 2.06640 0.00008 -0.00009 0.00000 -0.00009 2.06631 R66 2.06884 -0.00006 0.00006 -0.00021 -0.00015 2.06869 R67 2.88899 -0.00032 0.00011 -0.00147 -0.00135 2.88763 R68 2.07725 -0.00017 0.00016 -0.00034 -0.00018 2.07707 R69 2.06973 0.00012 0.00003 0.00014 0.00017 2.06991 R70 2.06947 -0.00030 0.00037 -0.00128 -0.00091 2.06856 R71 2.06580 0.00035 0.00029 0.00061 0.00090 2.06670 R72 2.06840 0.00004 -0.00002 0.00029 0.00028 2.06868 R73 2.07402 0.00005 -0.00010 0.00048 0.00037 2.07439 R74 2.06559 0.00012 -0.00016 -0.00000 -0.00016 2.06543 R75 2.07052 -0.00012 -0.00001 -0.00032 -0.00033 2.07019 R76 2.91924 0.00089 0.00020 0.00135 0.00158 2.92082 R77 2.07596 -0.00023 -0.00019 -0.00080 -0.00099 2.07498 R78 2.90882 0.00153 -0.00179 0.00217 0.00035 2.90917 R79 2.06371 0.00021 -0.00009 0.00138 0.00130 2.06500 R80 2.90592 0.00300 -0.00093 -0.00053 -0.00143 2.90449 R81 2.08786 -0.00014 0.00010 -0.00103 -0.00094 2.08692 R82 2.06772 -0.00002 -0.00003 -0.00020 -0.00023 2.06749 R83 2.67365 -0.00134 0.00008 0.00143 0.00151 2.67516 R84 2.63711 0.00144 -0.00023 -0.00015 -0.00038 2.63673 R85 2.04134 -0.00050 0.00037 -0.00041 -0.00004 2.04130 R86 2.05588 -0.00019 0.00002 -0.00044 -0.00042 2.05547 A1 1.68279 0.00006 -0.00007 0.00082 0.00074 1.68353 A2 1.83341 -0.00513 0.00230 0.00447 0.00677 1.84018 A3 1.78523 0.00109 -0.00007 0.00437 0.00430 1.78953 A4 1.91106 0.00309 -0.00134 0.00333 0.00198 1.91304 A5 1.84881 -0.00409 0.00214 -0.01103 -0.00892 1.83990 A6 2.01520 0.00435 -0.00104 0.00007 -0.00100 2.01419 A7 2.04542 -0.00027 -0.00146 -0.00008 -0.00156 2.04386 A8 1.79956 -0.00752 0.00294 0.00279 0.00573 1.80529 A9 1.81602 0.00827 -0.00145 0.00504 0.00359 1.81961 A10 1.91118 -0.00228 -0.00460 0.00536 0.00076 1.91194 A11 1.79806 0.00398 0.00027 -0.00175 -0.00150 1.79656 A12 2.03846 -0.00139 -0.00171 -0.00369 -0.00541 2.03305 A13 2.06997 -0.00086 0.00459 -0.00593 -0.00136 2.06862 A14 1.77355 0.00016 -0.00059 0.00019 -0.00040 1.77314 A15 1.77104 -0.00004 -0.00063 0.00260 0.00197 1.77301 A16 2.03339 -0.00008 0.00101 -0.00294 -0.00193 2.03145 A17 1.79729 0.00005 0.00053 -0.00078 -0.00026 1.79703 A18 2.02611 -0.00005 -0.00065 0.00059 -0.00006 2.02605 A19 2.02300 -0.00001 0.00023 0.00067 0.00089 2.02389 A20 1.96219 0.01377 -0.00098 0.00096 -0.00002 1.96217 A21 2.19250 -0.01232 -0.00010 0.01165 0.01156 2.20405 A22 2.10549 -0.00548 -0.00441 -0.00163 -0.00605 2.09944 A23 2.07044 0.00049 0.00276 -0.00269 0.00007 2.07051 A24 1.88458 0.00104 -0.00070 0.00787 0.00717 1.89175 A25 1.88608 0.00159 -0.00340 0.01302 0.00962 1.89571 A26 1.93309 -0.00003 -0.00035 -0.00065 -0.00100 1.93209 A27 1.93355 -0.00000 0.00017 -0.00115 -0.00098 1.93257 A28 1.92462 0.00206 -0.00142 0.01540 0.01397 1.93859 A29 1.85168 0.00005 0.00090 -0.00375 -0.00285 1.84883 A30 1.92802 0.00214 -0.00019 0.00197 0.00134 1.92936 A31 2.13602 0.00053 -0.00055 0.00228 0.00168 2.13769 A32 2.07130 -0.00017 0.00024 0.00113 0.00132 2.07262 A33 2.07131 -0.00035 -0.00043 -0.00148 -0.00196 2.06934 A34 2.13033 0.00001 0.00016 -0.00134 -0.00120 2.12913 A35 2.07402 -0.00000 0.00004 0.00083 0.00086 2.07488 A36 2.07729 -0.00001 0.00013 -0.00012 -0.00001 2.07729 A37 2.05795 -0.00005 -0.00009 -0.00442 -0.00452 2.05344 A38 2.13838 -0.00025 -0.00042 0.00291 0.00249 2.14088 A39 2.08657 0.00030 0.00045 0.00163 0.00208 2.08865 A40 2.22802 0.00709 -0.00146 0.00076 -0.00072 2.22730 A41 2.19842 -0.00633 0.00067 0.00121 0.00185 2.20027 A42 1.85310 -0.00075 0.00022 -0.00112 -0.00092 1.85218 A43 1.82867 -0.00074 0.00059 0.00103 0.00161 1.83028 A44 2.07403 0.00009 0.00004 0.00090 0.00094 2.07497 A45 1.94785 -0.00060 -0.00015 -0.00060 -0.00075 1.94710 A46 1.81411 0.00070 -0.00169 0.01179 0.01011 1.82421 A47 1.96692 -0.00084 0.00142 -0.00075 0.00068 1.96760 A48 1.91069 0.00050 -0.00107 -0.00110 -0.00217 1.90851 A49 1.92400 -0.00093 -0.00138 -0.00451 -0.00590 1.91810 A50 1.92628 0.00036 0.00227 -0.00290 -0.00064 1.92564 A51 1.91955 0.00024 0.00041 -0.00200 -0.00161 1.91794 A52 1.99358 -0.00078 0.00198 -0.00386 -0.00187 1.99171 A53 1.91078 -0.00031 0.00120 0.00608 0.00728 1.91807 A54 1.82812 0.00048 -0.00220 0.00511 0.00291 1.83103 A55 1.96717 0.00003 -0.00134 -0.00342 -0.00477 1.96240 A56 1.86131 -0.00001 -0.00031 -0.00073 -0.00105 1.86026 A57 1.89455 0.00073 0.00050 -0.00283 -0.00236 1.89219 A58 1.89957 -0.00009 0.00011 -0.00044 -0.00033 1.89924 A59 1.91548 0.00009 -0.00017 0.00028 0.00011 1.91559 A60 1.91315 0.00005 0.00003 0.00068 0.00071 1.91386 A61 1.90358 -0.00006 0.00002 -0.00100 -0.00098 1.90261 A62 1.92495 -0.00002 0.00017 -0.00000 0.00017 1.92512 A63 1.90706 0.00002 -0.00016 0.00047 0.00032 1.90737 A64 1.96448 -0.00057 0.00157 -0.01242 -0.01085 1.95363 A65 1.82467 0.00065 -0.00025 -0.00171 -0.00194 1.82273 A66 1.90501 -0.00032 -0.00130 0.00415 0.00284 1.90785 A67 1.93555 0.00264 0.00167 0.00757 0.00923 1.94478 A68 1.93792 -0.00209 -0.00098 0.00214 0.00114 1.93906 A69 1.89172 -0.00014 -0.00075 0.00044 -0.00033 1.89140 A70 1.95758 0.00001 -0.00017 0.00051 0.00034 1.95792 A71 1.88635 0.00011 0.00028 0.00100 0.00128 1.88762 A72 1.88320 -0.00002 -0.00037 -0.00018 -0.00055 1.88264 A73 1.93111 -0.00012 0.00029 -0.00017 0.00011 1.93123 A74 1.91323 0.00002 -0.00018 -0.00062 -0.00080 1.91243 A75 1.89051 -0.00000 0.00016 -0.00056 -0.00040 1.89011 A76 1.96944 -0.00024 -0.00081 0.00275 0.00194 1.97138 A77 1.89922 -0.00017 -0.00029 -0.00207 -0.00235 1.89687 A78 1.88433 0.00041 0.00083 0.00048 0.00131 1.88563 A79 1.90831 0.00032 0.00019 0.00033 0.00052 1.90883 A80 1.91736 -0.00021 0.00061 -0.00138 -0.00077 1.91658 A81 1.88311 -0.00009 -0.00053 -0.00024 -0.00076 1.88235 A82 1.89266 -0.00720 0.00520 -0.00403 0.00116 1.89382 A83 1.90916 -0.00052 0.00003 0.00198 0.00199 1.91115 A84 1.89297 0.00541 -0.00197 0.00240 0.00044 1.89341 A85 1.95122 0.00014 0.00036 0.00137 0.00171 1.95293 A86 1.91241 0.00299 -0.00142 -0.00209 -0.00351 1.90890 A87 1.90454 -0.00065 -0.00221 0.00041 -0.00180 1.90274 A88 1.93904 -0.00072 0.00107 -0.00707 -0.00599 1.93304 A89 1.90925 0.00016 0.00005 0.00112 0.00116 1.91041 A90 1.91714 0.00007 0.00009 0.00099 0.00108 1.91822 A91 1.88015 0.00030 0.00033 0.00046 0.00078 1.88093 A92 1.94782 0.00024 -0.00091 0.00381 0.00290 1.95072 A93 1.86843 -0.00002 -0.00067 0.00097 0.00029 1.86873 A94 1.94672 -0.00011 0.00039 -0.00145 -0.00106 1.94566 A95 1.92508 -0.00005 -0.00051 0.00102 0.00051 1.92559 A96 1.93964 -0.00000 0.00078 -0.00024 0.00054 1.94017 A97 1.88524 0.00008 -0.00006 0.00030 0.00024 1.88548 A98 1.88013 0.00006 -0.00038 0.00113 0.00075 1.88087 A99 1.88480 0.00003 -0.00025 -0.00072 -0.00098 1.88383 A100 1.94766 0.00006 -0.00075 0.00071 -0.00004 1.94762 A101 1.93089 0.00005 0.00039 -0.00035 0.00003 1.93093 A102 1.93281 -0.00003 -0.00003 0.00049 0.00046 1.93327 A103 1.87783 -0.00005 0.00024 -0.00056 -0.00032 1.87751 A104 1.89041 0.00003 -0.00014 0.00122 0.00108 1.89148 A105 1.88194 -0.00007 0.00032 -0.00158 -0.00125 1.88069 A106 1.86699 -0.00462 0.00058 0.00419 0.00486 1.87185 A107 1.85081 -0.00070 0.00213 0.00075 0.00273 1.85354 A108 1.93969 0.00129 -0.00060 -0.00115 -0.00172 1.93797 A109 1.99200 0.00504 -0.00190 -0.00248 -0.00433 1.98767 A110 1.89933 0.00001 -0.00063 -0.00038 -0.00104 1.89829 A111 1.91463 -0.00108 0.00046 -0.00083 -0.00036 1.91427 A112 1.92733 -0.00274 0.00446 -0.00564 -0.00111 1.92622 A113 1.85188 0.00035 -0.00086 0.00005 -0.00103 1.85085 A114 1.88837 -0.00071 -0.00209 0.00250 0.00046 1.88883 A115 1.95739 0.00067 -0.00118 -0.00371 -0.00481 1.95258 A116 1.90251 0.00156 -0.00134 0.00992 0.00853 1.91104 A117 1.93492 0.00071 0.00107 -0.00336 -0.00225 1.93267 A118 2.02400 -0.00017 -0.00072 -0.00296 -0.00361 2.02039 A119 1.96881 0.00098 0.00021 0.00251 0.00278 1.97159 A120 1.96782 0.00008 0.00017 -0.00219 -0.00204 1.96577 A121 1.75398 0.00037 -0.00061 0.00269 0.00195 1.75592 A122 1.86742 -0.00020 0.00059 0.00101 0.00159 1.86901 A123 1.86354 -0.00116 0.00038 -0.00046 -0.00007 1.86347 A124 1.93240 0.00054 -0.00016 -0.00298 -0.00312 1.92928 A125 1.88956 0.00141 -0.00124 0.00171 0.00052 1.89007 A126 1.91245 -0.00038 0.00001 0.00156 0.00154 1.91399 A127 1.78957 -0.00214 -0.00192 0.00207 -0.00003 1.78954 A128 1.98505 0.00076 0.00144 -0.00264 -0.00113 1.98391 A129 1.95017 -0.00019 0.00169 0.00041 0.00215 1.95233 A130 2.12516 0.00044 0.00000 -0.00078 -0.00078 2.12437 A131 2.12171 -0.00011 0.00022 0.00419 0.00441 2.12612 A132 2.03631 -0.00033 -0.00023 -0.00338 -0.00362 2.03269 A133 2.13736 0.00001 0.00009 0.00049 0.00057 2.13793 A134 2.12958 0.00056 0.00050 -0.00141 -0.00092 2.12867 A135 2.01612 -0.00057 -0.00062 0.00106 0.00042 2.01655 A136 2.07338 0.00228 0.00015 0.00259 0.00274 2.07612 A137 2.14714 -0.00157 -0.00007 -0.00012 -0.00019 2.14695 A138 2.06265 -0.00071 -0.00009 -0.00248 -0.00256 2.06009 A139 2.24019 0.00176 -0.00034 -0.00007 -0.00041 2.23978 A140 1.84002 -0.00129 0.00018 0.00044 0.00062 1.84064 A141 2.20295 -0.00047 0.00016 -0.00037 -0.00021 2.20274 A142 2.32150 -0.00258 0.00045 -0.00170 -0.00124 2.32026 A143 1.92786 0.00130 -0.00045 -0.00019 -0.00064 1.92722 A144 2.03381 0.00128 -0.00000 0.00189 0.00189 2.03570 A145 1.97505 0.00148 -0.00054 -0.00010 -0.00064 1.97441 A146 2.11200 -0.00051 -0.00043 0.00084 0.00040 2.11240 A147 2.19612 -0.00097 0.00097 -0.00073 0.00023 2.19636 A148 2.24500 0.00041 0.00003 0.00070 0.00072 2.24572 A149 2.01935 -0.00020 0.00003 -0.00036 -0.00035 2.01899 A150 2.01882 -0.00022 -0.00006 -0.00028 -0.00036 2.01846 D1 3.03170 -0.00000 0.00167 0.00091 0.00258 3.03427 D2 0.94971 0.00007 0.00168 0.00222 0.00390 0.95361 D3 -1.14484 -0.00004 0.00196 0.00105 0.00301 -1.14183 D4 -3.07452 -0.00863 0.01288 -0.02480 -0.01191 -3.08643 D5 1.28094 -0.00287 0.00983 -0.01589 -0.00607 1.27487 D6 -0.90034 -0.00478 0.01228 -0.02006 -0.00778 -0.90812 D7 -0.57486 0.00328 0.02253 -0.01119 0.01135 -0.56351 D8 1.30680 0.00097 0.02411 -0.00876 0.01534 1.32213 D9 -2.68173 0.00046 0.02319 -0.01861 0.00460 -2.67713 D10 -0.88965 -0.00363 0.00785 -0.02903 -0.02118 -0.91083 D11 -2.80572 0.00292 0.00467 -0.03190 -0.02721 -2.83293 D12 1.20002 0.00087 0.00533 -0.02179 -0.01647 1.18354 D13 -3.13602 0.00633 -0.02074 0.01772 -0.00301 -3.13903 D14 1.27509 0.00189 -0.02156 0.01706 -0.00449 1.27060 D15 -0.95446 -0.00101 -0.02347 0.01786 -0.00561 -0.96008 D16 2.18451 -0.01252 -0.02017 -0.00849 -0.02867 2.15585 D17 -2.21301 -0.00476 -0.02071 -0.00274 -0.02345 -2.23646 D18 0.08827 -0.00347 -0.01555 -0.01514 -0.03068 0.05759 D19 -0.88766 -0.00213 0.04416 -0.02307 0.02110 -0.86656 D20 -2.76085 0.00201 0.04136 -0.02711 0.01427 -2.74658 D21 1.23988 0.00095 0.03994 -0.01582 0.02411 1.26399 D22 3.11902 -0.00014 0.00621 -0.00651 -0.00030 3.11871 D23 -1.31410 -0.00005 0.00643 -0.00658 -0.00015 -1.31425 D24 0.89948 -0.00014 0.00686 -0.00555 0.00131 0.90079 D25 -1.64681 -0.00019 -0.00426 0.00586 0.00160 -1.64521 D26 2.80695 -0.00021 -0.00356 0.00325 -0.00030 2.80664 D27 0.57744 -0.00021 -0.00383 0.00261 -0.00122 0.57622 D28 2.81854 -0.00019 0.00527 -0.00828 -0.00301 2.81553 D29 -1.63329 -0.00002 0.00460 -0.00753 -0.00293 -1.63622 D30 0.59818 -0.00005 0.00432 -0.00694 -0.00261 0.59556 D31 -2.09138 0.00544 -0.00305 0.04437 0.04133 -2.05005 D32 2.08950 0.00213 -0.00576 0.04305 0.03727 2.12677 D33 0.06858 0.00211 -0.00418 0.04152 0.03734 0.10592 D34 -2.66338 0.00437 -0.00166 -0.00001 -0.00168 -2.66506 D35 -0.53129 -0.00028 0.00201 0.00037 0.00238 -0.52891 D36 1.54424 0.00182 -0.00180 0.00341 0.00162 1.54586 D37 -1.46293 -0.00110 0.00190 -0.01637 -0.01456 -1.47749 D38 2.87134 0.00040 0.00493 -0.01824 -0.01322 2.85812 D39 0.74045 -0.00001 0.00364 -0.02077 -0.01714 0.72332 D40 -1.23057 -0.00017 0.01806 -0.01412 0.00394 -1.22663 D41 0.99402 -0.00101 0.01881 -0.01671 0.00210 0.99612 D42 3.02266 -0.00005 0.01880 -0.01447 0.00434 3.02700 D43 1.08920 -0.00056 -0.00445 0.01854 0.01413 1.10333 D44 3.09847 0.00053 -0.00559 0.02185 0.01622 3.11469 D45 -1.07204 -0.00021 -0.00482 0.02149 0.01667 -1.05537 D46 -2.49119 -0.00224 0.01977 0.00882 0.02858 -2.46260 D47 -0.35877 0.00083 0.01900 0.00855 0.02758 -0.33118 D48 1.72094 -0.00017 0.02051 0.00738 0.02786 1.74880 D49 2.06933 -0.00171 -0.02337 -0.01048 -0.03384 2.03549 D50 -0.05573 -0.00118 -0.02395 -0.00280 -0.02677 -0.08250 D51 -2.13300 -0.00185 -0.02366 -0.00017 -0.02382 -2.15681 D52 -1.41400 0.00016 0.00333 -0.00145 0.00189 -1.41211 D53 2.74786 0.00004 0.00384 -0.00222 0.00162 2.74948 D54 0.70836 0.00002 0.00416 -0.00110 0.00307 0.71143 D55 1.83153 0.00007 0.01271 -0.02325 -0.01054 1.82099 D56 -0.28979 -0.00005 0.01321 -0.02402 -0.01082 -0.30061 D57 -2.32930 -0.00007 0.01354 -0.02290 -0.00936 -2.33866 D58 0.04260 -0.00016 0.00320 -0.01514 -0.01192 0.03068 D59 -3.10290 -0.00005 0.00171 -0.00645 -0.00474 -3.10765 D60 3.08026 -0.00006 -0.00614 0.00681 0.00067 3.08093 D61 -0.06525 0.00005 -0.00764 0.01550 0.00785 -0.05740 D62 1.44815 0.00001 0.00612 -0.00883 -0.00271 1.44544 D63 -2.70158 -0.00006 0.00656 -0.00803 -0.00147 -2.70305 D64 -0.66080 -0.00002 0.00670 -0.00826 -0.00156 -0.66236 D65 -1.63319 0.00008 0.00038 0.00333 0.00372 -1.62948 D66 0.50026 0.00001 0.00082 0.00413 0.00495 0.50521 D67 2.54104 0.00006 0.00096 0.00390 0.00487 2.54590 D68 0.02971 0.00000 -0.00343 0.00537 0.00194 0.03165 D69 -3.09564 -0.00001 -0.00129 -0.00349 -0.00479 -3.10043 D70 3.11094 -0.00007 0.00231 -0.00678 -0.00446 3.10648 D71 -0.01441 -0.00008 0.00445 -0.01564 -0.01119 -0.02560 D72 -0.01398 0.00031 -0.00194 0.00859 0.00665 -0.00733 D73 3.13181 0.00030 -0.00190 0.01180 0.00990 -3.14147 D74 -3.13009 -0.00003 0.00116 0.00296 0.00411 -3.12598 D75 0.01569 -0.00004 0.00120 0.00616 0.00737 0.02306 D76 2.86534 -0.00001 0.01979 -0.02647 -0.00675 2.85859 D77 0.82402 0.00102 0.01785 -0.02875 -0.01084 0.81318 D78 -1.32076 -0.00110 0.01906 -0.02565 -0.00660 -1.32736 D79 -0.38084 0.00009 0.01083 -0.01443 -0.00366 -0.38450 D80 -2.42215 0.00112 0.00890 -0.01671 -0.00775 -2.42991 D81 1.71625 -0.00100 0.01010 -0.01362 -0.00351 1.71274 D82 -0.09192 -0.00028 -0.00760 0.00980 0.00221 -0.08972 D83 3.05649 0.00003 -0.00691 0.00914 0.00224 3.05873 D84 3.13776 0.00003 -0.00009 -0.00044 -0.00053 3.13723 D85 0.00299 0.00033 0.00059 -0.00109 -0.00050 0.00249 D86 -3.06491 -0.00078 0.00639 -0.00631 0.00010 -3.06481 D87 0.08259 -0.00041 0.00689 -0.00699 -0.00009 0.08250 D88 -0.00947 -0.00021 -0.00106 0.00368 0.00261 -0.00686 D89 3.13802 0.00017 -0.00056 0.00300 0.00243 3.14045 D90 3.12760 0.00023 -0.00197 0.00686 0.00489 3.13249 D91 -0.00935 0.00024 -0.00062 0.00373 0.00311 -0.00624 D92 0.01157 -0.00001 0.00104 -0.00455 -0.00351 0.00806 D93 -3.13626 -0.00041 0.00051 -0.00382 -0.00331 -3.13957 D94 -3.13701 -0.00009 -0.00028 -0.00006 -0.00033 -3.13734 D95 0.00059 -0.00008 -0.00031 -0.00310 -0.00341 -0.00282 D96 0.00330 0.00010 -0.00089 0.00471 0.00383 0.00712 D97 -3.13314 -0.00015 0.00357 -0.00996 -0.00640 -3.13954 D98 3.13921 0.00044 -0.00186 0.00480 0.00294 -3.14103 D99 -0.01053 0.00008 -0.00268 0.00559 0.00291 -0.00762 D100 0.00135 -0.00009 0.00227 -0.00559 -0.00333 -0.00197 D101 3.13780 0.00016 -0.00219 0.00908 0.00689 -3.13850 D102 -0.66742 0.00089 0.00866 0.01716 0.02581 -0.64161 D103 -2.86273 0.00195 0.00648 0.01493 0.02141 -2.84132 D104 1.34321 0.00104 0.00684 0.02085 0.02768 1.37089 D105 1.41563 -0.00024 0.00669 0.01865 0.02535 1.44098 D106 -0.77969 0.00082 0.00452 0.01643 0.02095 -0.75873 D107 -2.85693 -0.00008 0.00488 0.02234 0.02722 -2.82971 D108 -2.72540 -0.00014 0.00742 0.01476 0.02219 -2.70322 D109 1.36247 0.00092 0.00525 0.01254 0.01779 1.38025 D110 -0.71478 0.00001 0.00561 0.01845 0.02406 -0.69072 D111 -2.84687 -0.00293 0.00561 -0.00313 0.00249 -2.84438 D112 -0.80963 -0.00075 0.00738 -0.00821 -0.00085 -0.81048 D113 1.29474 -0.00055 0.00690 -0.00113 0.00577 1.30051 D114 1.32425 -0.00187 0.00563 -0.00677 -0.00113 1.32312 D115 -2.92170 0.00031 0.00739 -0.01185 -0.00447 -2.92617 D116 -0.81733 0.00051 0.00691 -0.00477 0.00215 -0.81517 D117 -0.79969 -0.00179 0.00452 0.00066 0.00519 -0.79450 D118 1.23755 0.00039 0.00629 -0.00442 0.00185 1.23940 D119 -2.94127 0.00059 0.00581 0.00266 0.00848 -2.93279 D120 -0.92632 0.00015 0.00390 -0.00690 -0.00299 -0.92931 D121 -3.02131 0.00016 0.00406 -0.00700 -0.00294 -3.02425 D122 1.17205 0.00015 0.00421 -0.00661 -0.00240 1.16964 D123 1.09175 -0.00009 0.00178 0.00442 0.00620 1.09795 D124 -1.00324 -0.00008 0.00194 0.00432 0.00625 -0.99699 D125 -3.09307 -0.00009 0.00209 0.00471 0.00679 -3.08628 D126 -3.06351 -0.00009 0.00399 -0.00350 0.00050 -3.06301 D127 1.12469 -0.00008 0.00415 -0.00360 0.00055 1.12524 D128 -0.96514 -0.00009 0.00430 -0.00321 0.00109 -0.96405 D129 1.01650 0.00063 0.00050 0.00951 0.01001 1.02651 D130 3.10667 0.00064 0.00057 0.00903 0.00960 3.11627 D131 -1.09089 0.00057 0.00121 0.00715 0.00835 -1.08254 D132 -0.97003 -0.00069 0.00187 -0.00243 -0.00055 -0.97058 D133 1.12014 -0.00068 0.00195 -0.00291 -0.00096 1.11918 D134 -3.07742 -0.00075 0.00258 -0.00479 -0.00221 -3.07963 D135 -3.09660 0.00009 0.00184 0.00646 0.00830 -3.08830 D136 -1.00644 0.00009 0.00191 0.00598 0.00790 -0.99854 D137 1.07919 0.00002 0.00255 0.00410 0.00665 1.08584 D138 -0.71333 0.00078 -0.01093 0.00671 -0.00421 -0.71755 D139 2.43217 0.00067 -0.00944 -0.00195 -0.01139 2.42078 D140 1.52600 -0.00049 -0.00836 0.00382 -0.00455 1.52145 D141 -1.61169 -0.00060 -0.00687 -0.00484 -0.01172 -1.62341 D142 -2.69939 -0.00002 -0.00922 -0.00099 -0.01021 -2.70960 D143 0.44611 -0.00013 -0.00773 -0.00965 -0.01738 0.42872 D144 3.07539 0.00005 -0.00045 0.01293 0.01248 3.08788 D145 0.96761 -0.00002 -0.00089 0.01143 0.01055 0.97816 D146 -1.11627 0.00004 -0.00115 0.01262 0.01147 -1.10480 D147 -1.11840 0.00007 -0.00058 0.01242 0.01184 -1.10656 D148 3.05700 0.00000 -0.00102 0.01092 0.00990 3.06691 D149 0.97312 0.00007 -0.00128 0.01211 0.01083 0.98395 D150 0.97601 0.00005 -0.00065 0.01237 0.01172 0.98773 D151 -1.13177 -0.00002 -0.00109 0.01087 0.00978 -1.12199 D152 3.06753 0.00004 -0.00136 0.01206 0.01070 3.07824 D153 -2.99671 0.00007 -0.00189 -0.00303 -0.00492 -3.00163 D154 -0.92326 0.00011 -0.00080 -0.00610 -0.00690 -0.93015 D155 1.12278 0.00022 -0.00153 -0.00369 -0.00522 1.11756 D156 -0.88053 -0.00008 -0.00267 -0.00360 -0.00627 -0.88680 D157 1.19292 -0.00005 -0.00158 -0.00666 -0.00824 1.18468 D158 -3.04423 0.00006 -0.00231 -0.00426 -0.00657 -3.05079 D159 1.18291 -0.00013 -0.00283 -0.00451 -0.00734 1.17556 D160 -3.02683 -0.00010 -0.00174 -0.00757 -0.00932 -3.03614 D161 -0.98079 0.00002 -0.00248 -0.00517 -0.00764 -0.98843 D162 0.93309 -0.00561 -0.00399 0.01875 0.01484 0.94793 D163 2.99456 -0.00654 -0.00288 0.01270 0.00976 3.00432 D164 -1.13918 -0.00407 -0.00328 0.01297 0.00968 -1.12950 D165 -1.17313 -0.00028 -0.00766 0.01809 0.01051 -1.16262 D166 0.88834 -0.00121 -0.00655 0.01205 0.00543 0.89377 D167 3.03779 0.00126 -0.00695 0.01231 0.00535 3.04314 D168 2.99635 -0.00159 -0.00413 0.01810 0.01404 3.01039 D169 -1.22536 -0.00252 -0.00303 0.01206 0.00896 -1.21640 D170 0.92408 -0.00005 -0.00342 0.01232 0.00888 0.93297 D171 0.51834 0.00019 -0.02103 0.04482 0.02380 0.54214 D172 -2.63941 0.00019 -0.02316 0.05366 0.03050 -2.60891 D173 -1.57252 0.00022 -0.02192 0.04733 0.02541 -1.54711 D174 1.55291 0.00023 -0.02406 0.05617 0.03211 1.58502 D175 2.66447 -0.00008 -0.02079 0.04373 0.02293 2.68741 D176 -0.49328 -0.00007 -0.02293 0.05257 0.02964 -0.46365 D177 2.74378 0.00096 -0.00654 -0.00705 -0.01362 2.73016 D178 0.61595 -0.00041 -0.00600 -0.01044 -0.01649 0.59946 D179 -1.32688 0.00078 -0.00636 -0.01134 -0.01771 -1.34459 D180 -1.48877 -0.00237 -0.00549 -0.00279 -0.00829 -1.49705 D181 2.66659 -0.00374 -0.00495 -0.00618 -0.01116 2.65544 D182 0.72376 -0.00255 -0.00530 -0.00708 -0.01237 0.71138 D183 0.64767 0.00041 -0.00731 -0.00567 -0.01297 0.63470 D184 -1.48016 -0.00096 -0.00677 -0.00906 -0.01584 -1.49599 D185 2.86019 0.00022 -0.00712 -0.00996 -0.01705 2.84314 D186 -1.56932 -0.00023 0.02146 -0.00542 0.01607 -1.55325 D187 0.44301 0.00050 0.01894 -0.00363 0.01533 0.45834 D188 2.55155 -0.00072 0.02049 -0.00318 0.01732 2.56887 D189 2.60815 0.00251 0.01724 0.00359 0.02084 2.62899 D190 -1.66270 0.00324 0.01472 0.00538 0.02010 -1.64260 D191 0.44584 0.00202 0.01627 0.00584 0.02210 0.46793 D192 0.47706 -0.00049 0.01903 -0.00417 0.01485 0.49192 D193 2.48940 0.00024 0.01652 -0.00238 0.01411 2.50351 D194 -1.68525 -0.00098 0.01807 -0.00192 0.01611 -1.66914 D195 -0.74751 -0.00014 -0.00814 0.00679 -0.00135 -0.74886 D196 -2.79069 -0.00030 -0.00649 0.00844 0.00198 -2.78871 D197 1.36010 0.00020 -0.00789 0.01012 0.00225 1.36235 D198 1.41882 0.00039 -0.00928 0.00622 -0.00303 1.41580 D199 -0.62436 0.00023 -0.00763 0.00788 0.00031 -0.62405 D200 -2.75675 0.00073 -0.00903 0.00955 0.00057 -2.75618 D201 -2.91853 -0.00005 -0.00876 0.00825 -0.00053 -2.91906 D202 1.32147 -0.00021 -0.00711 0.00990 0.00280 1.32427 D203 -0.81092 0.00029 -0.00851 0.01158 0.00306 -0.80785 D204 -0.00764 0.00009 0.00128 -0.00329 -0.00201 -0.00965 D205 3.12909 0.00008 -0.00014 -0.00002 -0.00015 3.12894 D206 3.13812 0.00007 0.00132 -0.00011 0.00120 3.13932 D207 -0.00834 0.00006 -0.00009 0.00316 0.00306 -0.00527 D208 0.00386 -0.00036 0.00000 -0.00161 -0.00160 0.00225 D209 -3.13394 -0.00034 0.00110 -0.00415 -0.00305 -3.13699 D210 -3.13111 -0.00008 0.00067 -0.00225 -0.00157 -3.13268 D211 0.01428 -0.00006 0.00177 -0.00479 -0.00302 0.01126 Item Value Threshold Converged? Maximum Force 0.013770 0.002500 NO RMS Force 0.001926 0.001667 NO Maximum Displacement 0.542021 0.010000 NO RMS Displacement 0.136421 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H36N7O16P3S)] Deg. of freedom 246 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -12.168544 -1.753060 -1.898230 2 15 0 0.803842 4.079357 -0.615859 3 15 0 3.362960 3.121581 -0.952640 4 15 0 8.084933 -1.829888 0.208549 5 8 0 2.007125 3.085767 -0.024111 6 8 0 -0.368545 3.984269 0.428023 7 8 0 4.343501 2.119367 -0.211762 8 8 0 6.515296 -2.177043 0.238124 9 8 0 0.292948 3.277063 -1.904128 10 8 0 4.009775 4.544009 -0.647355 11 8 0 8.664711 -2.862082 1.296482 12 8 0 8.535536 -2.488459 -1.190283 13 8 0 -1.421929 0.625423 2.644620 14 8 0 4.468766 -3.551564 -0.888374 15 8 0 4.022357 -0.428497 0.850492 16 8 0 1.348293 5.442226 -0.839752 17 8 0 3.011226 2.787406 -2.361780 18 8 0 8.448364 -0.407152 0.402242 19 8 0 -3.511495 -0.682682 1.299180 20 8 0 -8.802242 -0.587159 1.346692 21 7 0 -4.918360 0.865043 2.162634 22 7 0 -8.271153 -1.168734 -0.786340 23 7 0 -2.311118 -2.929530 0.122837 24 7 0 2.154017 -1.767327 0.556080 25 7 0 0.044635 -1.125080 0.986656 26 7 0 -0.679199 -4.343133 -0.731242 27 7 0 1.685406 -3.887519 -0.589957 28 6 0 -2.134399 2.291482 0.912694 29 6 0 -2.504001 1.363765 2.136566 30 6 0 -10.627240 -0.822016 -1.487517 31 6 0 -0.718438 2.811493 1.235336 32 6 0 -9.544865 -1.821134 -1.059394 33 6 0 -6.122109 0.061957 1.964956 34 6 0 4.906170 0.991765 -0.920790 35 6 0 -6.644240 0.111509 0.523326 36 6 0 -2.121301 1.532042 -0.427343 37 6 0 -3.130860 3.462606 0.841221 38 6 0 3.618067 -1.760813 0.611085 39 6 0 5.204581 -0.113108 0.086287 40 6 0 4.295925 -2.186150 -0.711253 41 6 0 5.625386 -1.422053 -0.606207 42 6 0 -3.682646 0.420315 1.824852 43 6 0 -8.003872 -0.577579 0.415844 44 6 0 -1.014060 -3.198082 -0.092055 45 6 0 1.332878 -2.757481 0.048589 46 6 0 0.030976 -2.340341 0.327708 47 6 0 1.317139 -0.822024 1.108590 48 6 0 0.611770 -4.611347 -0.939967 49 1 0 -12.953321 -0.671536 -2.087621 50 1 0 1.076890 3.060213 -2.468094 51 1 0 3.308972 5.236092 -0.740184 52 1 0 8.726655 -2.441403 2.170247 53 1 0 9.382553 -2.116636 -1.488527 54 1 0 -1.146659 -0.081847 2.012587 55 1 0 3.560742 -3.938229 -0.916752 56 1 0 -4.998909 1.752054 2.638682 57 1 0 -7.588155 -1.102789 -1.527310 58 1 0 -2.989455 -3.598003 -0.211174 59 1 0 -2.627030 -2.079109 0.585890 60 1 0 -2.801135 2.030847 2.957192 61 1 0 -10.821156 -0.132336 -0.662808 62 1 0 -10.295614 -0.254821 -2.362580 63 1 0 -0.647241 3.160480 2.267440 64 1 0 0.028190 2.034535 1.083781 65 1 0 -9.382974 -2.572654 -1.838985 66 1 0 -9.860698 -2.334896 -0.147855 67 1 0 -6.897558 0.421633 2.643263 68 1 0 -5.889098 -0.970921 2.239590 69 1 0 4.207157 0.660964 -1.693818 70 1 0 5.838985 1.311220 -1.396375 71 1 0 -6.773895 1.159006 0.216663 72 1 0 -5.908531 -0.333478 -0.155279 73 1 0 -3.123251 4.056355 1.764473 74 1 0 -1.480201 0.646071 -0.379672 75 1 0 -1.747072 2.178059 -1.226521 76 1 0 -3.127559 1.201698 -0.704260 77 1 0 -2.878723 4.133017 0.015640 78 1 0 -4.149723 3.096122 0.674732 79 1 0 3.943947 -2.423657 1.423556 80 1 0 5.979320 0.224437 0.779073 81 1 0 3.724585 -1.719967 -1.533347 82 1 0 6.087284 -1.271525 -1.586499 83 1 0 1.713635 0.065816 1.579103 84 1 0 0.821475 -5.543607 -1.459601 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0821173 0.0210250 0.0179836 808 basis functions, 1584 primitive gaussians, 808 cartesian basis functions 200 alpha electrons 200 beta electrons nuclear repulsion energy 7656.6496050879 Hartrees. NAtoms= 84 NActive= 84 NUniq= 84 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) (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) (A) (A) (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= 9.98D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -3831.30098281 A.U. after 13 cycles Convg = 0.2755D-08 -V/T = 2.0071 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.038486266 RMS 0.004699901 Step number 69 out of a maximum of 457 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-8.18D-02 RLast= 1.96D-01 DXMaxT set to 2.50D-01 Eigenvalues --- 0.00177 0.00230 0.00238 0.00256 0.00272 Eigenvalues --- 0.00329 0.00349 0.00377 0.00536 0.00624 Eigenvalues --- 0.00680 0.00792 0.00905 0.01107 0.01277 Eigenvalues --- 0.01507 0.01700 0.01804 0.01889 0.01922 Eigenvalues --- 0.02034 0.02116 0.02188 0.02223 0.02247 Eigenvalues --- 0.02337 0.02406 0.02435 0.02482 0.02549 Eigenvalues --- 0.02655 0.02744 0.02832 0.02862 0.02912 Eigenvalues --- 0.02973 0.03122 0.03265 0.03378 0.03591 Eigenvalues --- 0.03742 0.04203 0.04408 0.04460 0.04482 Eigenvalues --- 0.04509 0.04539 0.04597 0.04926 0.05066 Eigenvalues --- 0.05118 0.05145 0.05256 0.05284 0.05382 Eigenvalues --- 0.05389 0.05419 0.05448 0.05479 0.05497 Eigenvalues --- 0.05521 0.05545 0.05567 0.05619 0.05647 Eigenvalues --- 0.05696 0.05774 0.05808 0.05828 0.05992 Eigenvalues --- 0.06159 0.06537 0.06770 0.06982 0.07296 Eigenvalues --- 0.07635 0.08738 0.09201 0.09210 0.09511 Eigenvalues --- 0.09779 0.09894 0.10658 0.10905 0.11771 Eigenvalues --- 0.11850 0.12286 0.12834 0.12977 0.12999 Eigenvalues --- 0.13299 0.13563 0.13738 0.13789 0.14126 Eigenvalues --- 0.14254 0.14329 0.15021 0.15283 0.15532 Eigenvalues --- 0.15734 0.15798 0.15861 0.15931 0.15984 Eigenvalues --- 0.15996 0.16003 0.16004 0.16011 0.16028 Eigenvalues --- 0.16065 0.16082 0.16087 0.16175 0.16190 Eigenvalues --- 0.16204 0.16303 0.16638 0.16777 0.17055 Eigenvalues --- 0.17608 0.17984 0.18027 0.18507 0.19018 Eigenvalues --- 0.19845 0.20011 0.20843 0.21010 0.21533 Eigenvalues --- 0.21769 0.21973 0.21985 0.22075 0.22234 Eigenvalues --- 0.22291 0.22435 0.22577 0.22801 0.23242 Eigenvalues --- 0.23508 0.23871 0.24422 0.24752 0.24885 Eigenvalues --- 0.24913 0.25111 0.25275 0.25369 0.25431 Eigenvalues --- 0.25737 0.25994 0.26038 0.26101 0.26317 Eigenvalues --- 0.26455 0.26824 0.27020 0.27559 0.27986 Eigenvalues --- 0.28014 0.28181 0.29042 0.30333 0.31962 Eigenvalues --- 0.33870 0.33955 0.34033 0.34130 0.34141 Eigenvalues --- 0.34223 0.34236 0.34289 0.34302 0.34333 Eigenvalues --- 0.34411 0.34439 0.34477 0.34486 0.34509 Eigenvalues --- 0.34563 0.34605 0.34638 0.34678 0.34820 Eigenvalues --- 0.35048 0.35300 0.35913 0.36893 0.36990 Eigenvalues --- 0.38404 0.38811 0.39551 0.40125 0.41194 Eigenvalues --- 0.41895 0.43587 0.43964 0.44322 0.45447 Eigenvalues --- 0.46953 0.47731 0.48396 0.49727 0.50354 Eigenvalues --- 0.50699 0.51386 0.51591 0.52265 0.52457 Eigenvalues --- 0.53150 0.53973 0.55444 0.55933 0.57722 Eigenvalues --- 0.59889 0.60890 0.61097 0.61805 0.63947 Eigenvalues --- 0.64359 0.65637 0.66391 0.69436 0.70722 Eigenvalues --- 0.71326 0.76164 0.76679 0.77461 0.79129 Eigenvalues --- 0.82964 0.89099 0.92832 0.93847 0.94415 Eigenvalues --- 0.97149 0.97618 0.98981 0.99323 1.00352 Eigenvalues --- 1.00949 1.01548 1.04081 1.62532 2.73005 Eigenvalues --- 13.874611000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.42557 0.62348 -0.40388 0.39051 -0.27878 DIIS coeff's: 0.20500 -0.09752 -0.07587 0.22141 -0.10840 DIIS coeff's: 0.12712 -0.04139 -0.13561 0.10540 -0.13611 DIIS coeff's: 0.31330 -0.13424 Cosine: 0.522 > 0.000 Length: 4.450 GDIIS step was calculated using 17 of the last 68 vectors. Maximum step size ( 0.250) exceeded in Quadratic search. -- Step size scaled by 0.721 Iteration 1 RMS(Cart)= 0.10532466 RMS(Int)= 0.00080056 Iteration 2 RMS(Cart)= 0.00300623 RMS(Int)= 0.00020656 Iteration 3 RMS(Cart)= 0.00000383 RMS(Int)= 0.00020656 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00020656 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.49019 -0.00001 0.00005 0.00015 0.00019 3.49038 R2 2.55039 -0.00006 -0.00025 0.00021 -0.00004 2.55035 R3 3.15379 0.00056 0.00160 -0.00394 -0.00234 3.15145 R4 2.97187 0.00313 0.00209 -0.00096 0.00113 2.97300 R5 3.02611 -0.00066 -0.00066 0.00037 -0.00029 3.02583 R6 2.80544 -0.00001 -0.00185 0.00081 -0.00104 2.80440 R7 3.10614 0.00532 -0.00727 0.00593 -0.00134 3.10480 R8 2.99675 0.00440 -0.00111 0.00096 -0.00014 2.99660 R9 3.00868 -0.00096 0.00076 -0.00034 0.00042 3.00910 R10 2.81630 -0.00002 0.00061 -0.00079 -0.00018 2.81613 R11 3.03838 -0.00043 0.00022 -0.00124 -0.00103 3.03735 R12 3.03839 0.00001 0.00019 -0.00058 -0.00040 3.03799 R13 3.04328 -0.00020 -0.00008 -0.00007 -0.00015 3.04313 R14 2.79895 0.00018 0.00021 -0.00005 0.00016 2.79911 R15 2.77061 -0.00185 -0.00201 0.00025 -0.00176 2.76886 R16 2.73247 0.00488 -0.00008 0.00012 0.00004 2.73251 R17 2.72202 -0.00011 -0.00033 0.00003 -0.00030 2.72172 R18 1.87040 -0.00024 0.00041 -0.00084 -0.00043 1.86996 R19 1.86951 0.00010 -0.00292 0.00175 -0.00117 1.86834 R20 1.83632 0.00005 0.00015 -0.00011 0.00004 1.83636 R21 1.83667 0.00006 0.00013 -0.00008 0.00005 1.83673 R22 2.65515 -0.00130 0.00115 0.00005 0.00120 2.65635 R23 1.86641 0.00009 -0.00158 -0.00080 -0.00238 1.86403 R24 2.62230 0.00020 0.00057 -0.00016 0.00041 2.62271 R25 1.86579 0.00040 0.00021 -0.00019 0.00002 1.86581 R26 2.66969 0.00834 -0.00061 0.00089 0.00013 2.66982 R27 2.72614 0.00496 -0.00048 0.00029 0.00015 2.72629 R28 2.33152 -0.00335 -0.00043 -0.00080 -0.00123 2.33028 R29 2.31749 0.00036 0.00043 -0.00014 0.00029 2.31778 R30 2.75993 0.00009 0.00029 -0.00045 -0.00016 2.75977 R31 2.56256 -0.00027 -0.00006 0.00060 0.00054 2.56310 R32 1.90843 0.00001 0.00014 -0.00004 0.00010 1.90853 R33 2.75312 -0.00001 0.00013 -0.00021 -0.00008 2.75304 R34 2.58150 -0.00006 -0.00047 0.00034 -0.00013 2.58137 R35 1.90841 0.00015 0.00001 0.00014 0.00015 1.90856 R36 2.53580 -0.00404 0.00188 -0.00019 0.00169 2.53749 R37 1.90718 0.00015 0.00019 -0.00022 -0.00003 1.90715 R38 1.92477 -0.00033 -0.00249 -0.00026 -0.00275 1.92202 R39 2.76863 -0.00241 -0.00124 0.00049 -0.00075 2.76788 R40 2.61317 -0.00289 -0.00056 -0.00010 -0.00067 2.61250 R41 2.60428 -0.00116 0.00074 0.00027 0.00099 2.60527 R42 2.61251 0.00348 0.00075 -0.00015 0.00061 2.61312 R43 2.48265 0.00383 0.00014 -0.00008 0.00006 2.48272 R44 2.55765 0.00051 -0.00084 -0.00039 -0.00122 2.55643 R45 2.52270 -0.00224 0.00011 0.00005 0.00016 2.52286 R46 2.54167 0.00054 -0.00012 0.00035 0.00023 2.54190 R47 2.53472 -0.00192 -0.00002 -0.00065 -0.00067 2.53405 R48 2.98501 -0.00171 -0.00449 0.00085 -0.00363 2.98137 R49 2.91499 0.00126 -0.00217 -0.00000 -0.00217 2.91282 R50 2.91080 -0.00015 -0.00062 -0.00007 -0.00068 2.91012 R51 2.90894 0.00030 0.00050 -0.00039 0.00011 2.90905 R52 2.91316 -0.00105 0.00068 -0.00127 -0.00059 2.91257 R53 2.07587 0.00011 0.00109 -0.00079 0.00030 2.07618 R54 2.89878 -0.00009 -0.00021 -0.00011 -0.00033 2.89845 R55 2.06440 -0.00002 0.00002 -0.00006 -0.00004 2.06436 R56 2.06787 0.00002 0.00006 0.00000 0.00006 2.06793 R57 2.06327 0.00018 0.00110 -0.00003 0.00108 2.06434 R58 2.05632 0.00012 -0.00039 0.00009 -0.00029 2.05603 R59 2.06902 0.00002 0.00005 -0.00005 0.00001 2.06902 R60 2.06543 0.00005 0.00004 0.00007 0.00010 2.06554 R61 2.89897 0.00015 0.00010 0.00019 0.00029 2.89926 R62 2.06213 -0.00001 -0.00017 0.00017 0.00000 2.06213 R63 2.06712 -0.00020 0.00018 -0.00032 -0.00014 2.06698 R64 2.88082 0.00193 -0.00126 -0.00062 -0.00188 2.87895 R65 2.06631 -0.00012 0.00014 -0.00014 0.00000 2.06631 R66 2.06869 0.00009 -0.00008 0.00023 0.00016 2.06885 R67 2.88763 0.00021 0.00041 -0.00034 0.00007 2.88770 R68 2.07707 -0.00016 0.00002 -0.00047 -0.00045 2.07662 R69 2.06991 0.00003 -0.00025 0.00028 0.00003 2.06994 R70 2.06856 -0.00032 0.00009 0.00015 0.00023 2.06880 R71 2.06670 -0.00048 -0.00026 -0.00003 -0.00028 2.06642 R72 2.06868 0.00006 0.00005 0.00008 0.00013 2.06881 R73 2.07439 -0.00002 0.00005 0.00006 0.00011 2.07450 R74 2.06543 0.00010 0.00018 0.00008 0.00026 2.06569 R75 2.07019 0.00007 0.00009 -0.00018 -0.00009 2.07009 R76 2.92082 -0.00216 -0.00082 0.00035 -0.00092 2.91991 R77 2.07498 -0.00006 0.00055 -0.00029 0.00026 2.07524 R78 2.90917 -0.00061 0.00257 -0.00064 0.00231 2.91148 R79 2.06500 -0.00037 0.00002 -0.00013 -0.00010 2.06490 R80 2.90449 -0.00841 0.00108 -0.00189 -0.00091 2.90358 R81 2.08692 0.00005 -0.00003 0.00005 0.00002 2.08694 R82 2.06749 0.00001 0.00007 -0.00013 -0.00005 2.06743 R83 2.67516 0.00318 -0.00187 0.00107 -0.00081 2.67435 R84 2.63673 -0.00297 0.00026 0.00042 0.00068 2.63741 R85 2.04130 -0.00043 -0.00019 -0.00007 -0.00026 2.04104 R86 2.05547 0.00001 0.00003 -0.00006 -0.00002 2.05544 A1 1.68353 -0.00010 -0.00039 0.00026 -0.00013 1.68340 A2 1.84018 0.01486 -0.00571 0.00285 -0.00283 1.83735 A3 1.78953 0.00244 -0.00082 0.00290 0.00215 1.79169 A4 1.91304 -0.00937 0.00212 -0.00078 0.00139 1.91443 A5 1.83990 0.00669 0.00095 -0.00303 -0.00206 1.83784 A6 2.01419 -0.01230 -0.00125 -0.00017 -0.00144 2.01275 A7 2.04386 0.00109 0.00356 -0.00099 0.00261 2.04647 A8 1.80529 0.02488 -0.00488 0.00309 -0.00180 1.80349 A9 1.81961 -0.01831 0.00171 -0.00204 -0.00033 1.81928 A10 1.91194 0.00498 0.00309 0.00150 0.00455 1.91649 A11 1.79656 -0.01123 0.00070 0.00086 0.00157 1.79812 A12 2.03305 0.00019 0.00263 -0.00308 -0.00043 2.03262 A13 2.06862 0.00063 -0.00370 0.00009 -0.00356 2.06505 A14 1.77314 0.00029 0.00041 0.00039 0.00080 1.77395 A15 1.77301 -0.00030 -0.00040 -0.00057 -0.00098 1.77203 A16 2.03145 0.00011 0.00069 -0.00026 0.00043 2.03188 A17 1.79703 0.00009 0.00024 0.00044 0.00068 1.79771 A18 2.02605 -0.00004 -0.00018 0.00003 -0.00015 2.02590 A19 2.02389 -0.00014 -0.00070 0.00001 -0.00069 2.02320 A20 1.96217 -0.02532 0.01278 -0.00191 0.01087 1.97304 A21 2.20405 0.03849 -0.00936 0.00288 -0.00648 2.19758 A22 2.09944 0.01196 0.00408 -0.00331 0.00077 2.10021 A23 2.07051 0.00042 0.00002 0.00078 0.00080 2.07131 A24 1.89175 0.00004 -0.00062 0.00193 0.00131 1.89305 A25 1.89571 -0.00011 0.00052 0.00154 0.00206 1.89777 A26 1.93209 0.00012 0.00012 0.00016 0.00028 1.93237 A27 1.93257 0.00010 0.00019 -0.00000 0.00018 1.93276 A28 1.93859 -0.00325 -0.00780 0.00162 -0.00618 1.93241 A29 1.84883 0.00009 0.00063 -0.00089 -0.00026 1.84858 A30 1.92936 -0.00464 -0.00318 0.00018 -0.00037 1.92899 A31 2.13769 0.00056 -0.00018 -0.00018 -0.00019 2.13750 A32 2.07262 -0.00033 -0.00052 0.00020 -0.00016 2.07246 A33 2.06934 -0.00022 0.00091 0.00021 0.00129 2.07063 A34 2.12913 0.00026 0.00026 -0.00002 0.00026 2.12939 A35 2.07488 -0.00018 -0.00039 -0.00003 -0.00041 2.07446 A36 2.07729 -0.00009 0.00017 -0.00004 0.00014 2.07743 A37 2.05344 -0.00036 0.00394 -0.00054 0.00382 2.05726 A38 2.14088 -0.00008 -0.00522 -0.00016 -0.00495 2.13592 A39 2.08865 0.00044 0.00015 0.00079 0.00136 2.09001 A40 2.22730 -0.01661 0.00078 0.00064 0.00146 2.22876 A41 2.20027 0.01492 -0.00084 -0.00073 -0.00152 2.19876 A42 1.85218 0.00163 -0.00003 -0.00047 -0.00048 1.85170 A43 1.83028 0.00014 -0.00179 -0.00089 -0.00267 1.82761 A44 2.07497 0.00048 -0.00119 0.00036 -0.00082 2.07414 A45 1.94710 0.00095 0.00090 0.00022 0.00112 1.94822 A46 1.82421 0.00042 -0.00443 0.00081 -0.00361 1.82061 A47 1.96760 0.00059 -0.00292 -0.00031 -0.00323 1.96437 A48 1.90851 -0.00100 0.00386 0.00000 0.00386 1.91238 A49 1.91810 0.00263 0.00215 -0.00003 0.00213 1.92023 A50 1.92564 -0.00280 -0.00067 -0.00075 -0.00141 1.92423 A51 1.91794 0.00006 0.00173 0.00027 0.00198 1.91992 A52 1.99171 -0.00153 -0.00641 0.00053 -0.00590 1.98580 A53 1.91807 0.00138 -0.00664 0.00257 -0.00405 1.91402 A54 1.83103 0.00118 0.00595 -0.00258 0.00332 1.83435 A55 1.96240 0.00138 0.00532 -0.00277 0.00265 1.96504 A56 1.86026 -0.00027 0.00225 -0.00062 0.00159 1.86185 A57 1.89219 -0.00234 0.00017 0.00295 0.00315 1.89534 A58 1.89924 -0.00011 0.00013 -0.00031 -0.00018 1.89906 A59 1.91559 0.00005 -0.00000 0.00053 0.00053 1.91611 A60 1.91386 0.00001 -0.00035 -0.00001 -0.00036 1.91350 A61 1.90261 0.00008 0.00031 -0.00033 -0.00001 1.90259 A62 1.92512 -0.00001 0.00000 0.00007 0.00007 1.92519 A63 1.90737 -0.00002 -0.00009 0.00005 -0.00004 1.90733 A64 1.95363 -0.01083 0.00183 -0.00267 -0.00084 1.95279 A65 1.82273 0.00259 0.00249 0.00053 0.00302 1.82575 A66 1.90785 0.00464 0.00052 0.00070 0.00124 1.90908 A67 1.94478 -0.00417 -0.00384 0.00134 -0.00248 1.94230 A68 1.93906 0.00853 -0.00170 0.00035 -0.00135 1.93772 A69 1.89140 -0.00085 0.00091 -0.00018 0.00074 1.89214 A70 1.95792 0.00007 0.00008 -0.00017 -0.00009 1.95784 A71 1.88762 -0.00003 -0.00049 0.00052 0.00003 1.88765 A72 1.88264 -0.00002 0.00001 -0.00005 -0.00004 1.88261 A73 1.93123 -0.00012 -0.00021 -0.00020 -0.00041 1.93081 A74 1.91243 0.00006 0.00039 -0.00016 0.00023 1.91266 A75 1.89011 0.00003 0.00022 0.00008 0.00030 1.89041 A76 1.97138 -0.00044 -0.00001 -0.00143 -0.00144 1.96994 A77 1.89687 0.00011 0.00023 -0.00014 0.00008 1.89695 A78 1.88563 0.00024 -0.00026 0.00110 0.00084 1.88647 A79 1.90883 0.00019 -0.00067 0.00123 0.00056 1.90938 A80 1.91658 0.00001 -0.00006 0.00006 -0.00000 1.91658 A81 1.88235 -0.00010 0.00084 -0.00082 0.00002 1.88237 A82 1.89382 0.01378 -0.00182 -0.00405 -0.00585 1.88796 A83 1.91115 0.00241 -0.00096 0.00168 0.00074 1.91189 A84 1.89341 -0.01181 0.00065 -0.00083 -0.00017 1.89324 A85 1.95293 0.00175 -0.00157 0.00344 0.00187 1.95481 A86 1.90890 -0.00802 0.00114 -0.00060 0.00052 1.90942 A87 1.90274 0.00140 0.00256 0.00023 0.00278 1.90552 A88 1.93304 0.00015 0.00207 -0.00198 0.00009 1.93313 A89 1.91041 -0.00010 -0.00096 0.00033 -0.00062 1.90979 A90 1.91822 -0.00015 -0.00019 -0.00116 -0.00135 1.91687 A91 1.88093 0.00010 -0.00037 0.00082 0.00045 1.88138 A92 1.95072 -0.00013 -0.00090 0.00081 -0.00010 1.95063 A93 1.86873 0.00014 0.00026 0.00134 0.00160 1.87033 A94 1.94566 -0.00010 -0.00113 0.00074 -0.00039 1.94527 A95 1.92559 -0.00004 0.00049 -0.00020 0.00028 1.92587 A96 1.94017 -0.00019 -0.00028 -0.00005 -0.00034 1.93984 A97 1.88548 0.00020 -0.00001 0.00002 0.00001 1.88549 A98 1.88087 0.00014 0.00068 -0.00065 0.00004 1.88091 A99 1.88383 0.00001 0.00031 0.00011 0.00042 1.88425 A100 1.94762 0.00028 0.00027 -0.00009 0.00018 1.94780 A101 1.93093 0.00006 -0.00032 0.00016 -0.00016 1.93077 A102 1.93327 -0.00012 0.00013 0.00038 0.00051 1.93378 A103 1.87751 -0.00010 -0.00013 -0.00020 -0.00033 1.87718 A104 1.89148 -0.00009 0.00035 -0.00031 0.00004 1.89152 A105 1.88069 -0.00004 -0.00032 0.00004 -0.00029 1.88040 A106 1.87185 0.01160 0.00015 -0.00023 -0.00044 1.87141 A107 1.85354 0.00177 -0.00265 0.00060 -0.00135 1.85219 A108 1.93797 -0.00308 0.00010 0.00017 0.00018 1.93815 A109 1.98767 -0.01292 0.00281 -0.00225 0.00020 1.98788 A110 1.89829 0.00047 0.00004 0.00109 0.00125 1.89954 A111 1.91427 0.00226 -0.00047 0.00059 0.00008 1.91435 A112 1.92622 0.00682 -0.00063 -0.00023 -0.00134 1.92488 A113 1.85085 -0.00161 0.00117 -0.00128 0.00130 1.85216 A114 1.88883 0.00174 0.00123 -0.00018 0.00061 1.88944 A115 1.95258 -0.00223 0.00330 0.00060 0.00325 1.95584 A116 1.91104 -0.00270 -0.00290 -0.00026 -0.00285 1.90820 A117 1.93267 -0.00171 -0.00204 0.00132 -0.00093 1.93174 A118 2.02039 0.00059 0.00128 0.00077 0.00168 2.02207 A119 1.97159 -0.00244 -0.00186 0.00007 -0.00214 1.96946 A120 1.96577 -0.00035 0.00073 -0.00131 -0.00042 1.96535 A121 1.75592 -0.00071 0.00029 0.00009 0.00117 1.75709 A122 1.86901 0.00039 -0.00095 0.00058 -0.00044 1.86857 A123 1.86347 0.00279 0.00045 -0.00007 0.00027 1.86375 A124 1.92928 -0.00089 0.00111 -0.00071 0.00012 1.92940 A125 1.89007 -0.00405 0.00018 -0.00055 -0.00069 1.88938 A126 1.91399 0.00113 -0.00067 -0.00011 -0.00047 1.91352 A127 1.78954 0.00542 0.00171 -0.00041 0.00265 1.79219 A128 1.98391 -0.00179 -0.00012 0.00059 0.00000 1.98391 A129 1.95233 0.00015 -0.00209 0.00112 -0.00150 1.95083 A130 2.12437 -0.00193 0.00178 0.00022 0.00202 2.12639 A131 2.12612 0.00289 -0.00463 0.00002 -0.00459 2.12153 A132 2.03269 -0.00096 0.00279 -0.00024 0.00257 2.03526 A133 2.13793 -0.00005 -0.00038 0.00019 -0.00017 2.13776 A134 2.12867 0.00053 -0.00059 0.00142 0.00085 2.12951 A135 2.01655 -0.00048 0.00087 -0.00160 -0.00071 2.01584 A136 2.07612 -0.00369 -0.00035 -0.00115 -0.00150 2.07462 A137 2.14695 0.00242 -0.00201 0.00088 -0.00113 2.14583 A138 2.06009 0.00128 0.00238 0.00027 0.00265 2.06274 A139 2.23978 -0.00452 0.00110 -0.00017 0.00096 2.24074 A140 1.84064 0.00234 -0.00071 -0.00018 -0.00087 1.83977 A141 2.20274 0.00218 -0.00045 0.00036 -0.00008 2.20266 A142 2.32026 0.00536 -0.00039 0.00032 -0.00007 2.32018 A143 1.92722 -0.00176 0.00143 0.00062 0.00206 1.92929 A144 2.03570 -0.00359 -0.00104 -0.00093 -0.00200 2.03371 A145 1.97441 -0.00235 0.00103 0.00090 0.00193 1.97634 A146 2.11240 0.00123 0.00071 -0.00052 0.00021 2.11261 A147 2.19636 0.00112 -0.00180 -0.00038 -0.00216 2.19420 A148 2.24572 -0.00129 -0.00056 -0.00024 -0.00084 2.24488 A149 2.01899 0.00065 0.00032 0.00007 0.00035 2.01934 A150 2.01846 0.00063 0.00035 0.00019 0.00050 2.01896 D1 3.03427 0.00005 -0.00027 0.00337 0.00310 3.03737 D2 0.95361 -0.00001 -0.00073 0.00364 0.00291 0.95652 D3 -1.14183 -0.00002 -0.00040 0.00326 0.00286 -1.13897 D4 -3.08643 0.01954 -0.02706 -0.00436 -0.03144 -3.11787 D5 1.27487 0.00630 -0.02593 -0.00310 -0.02905 1.24582 D6 -0.90812 0.00846 -0.03095 -0.00324 -0.03415 -0.94227 D7 -0.56351 -0.01218 -0.02659 0.00629 -0.02028 -0.58379 D8 1.32213 -0.00129 -0.02915 0.00942 -0.01976 1.30237 D9 -2.67713 -0.00356 -0.02445 0.00532 -0.01913 -2.69625 D10 -0.91083 0.00995 0.01326 -0.00634 0.00693 -0.90390 D11 -2.83293 -0.00944 0.01941 -0.00951 0.00991 -2.82302 D12 1.18354 0.00058 0.01748 -0.00577 0.01168 1.19523 D13 -3.13903 -0.01423 0.04201 0.00193 0.04394 -3.09510 D14 1.27060 -0.00452 0.04241 0.00061 0.04296 1.31356 D15 -0.96008 0.00358 0.04381 0.00093 0.04480 -0.91528 D16 2.15585 0.02808 0.05314 -0.01592 0.03722 2.19306 D17 -2.23646 0.01267 0.05365 -0.01684 0.03679 -2.19967 D18 0.05759 0.00392 0.05129 -0.01827 0.03304 0.09064 D19 -0.86656 0.00849 -0.04256 0.01807 -0.02453 -0.89109 D20 -2.74658 -0.00868 -0.03806 0.01509 -0.02301 -2.76960 D21 1.26399 0.00075 -0.03967 0.01845 -0.02114 1.24285 D22 3.11871 0.00002 0.00008 -0.00022 -0.00014 3.11858 D23 -1.31425 0.00012 0.00034 0.00020 0.00054 -1.31371 D24 0.90079 -0.00022 -0.00045 -0.00039 -0.00083 0.89996 D25 -1.64521 -0.00039 -0.00315 -0.00379 -0.00694 -1.65214 D26 2.80664 -0.00018 -0.00291 -0.00342 -0.00632 2.80032 D27 0.57622 -0.00006 -0.00206 -0.00381 -0.00587 0.57035 D28 2.81553 -0.00023 -0.00085 -0.00024 -0.00109 2.81444 D29 -1.63622 0.00001 -0.00046 0.00013 -0.00033 -1.63655 D30 0.59556 -0.00006 -0.00098 0.00053 -0.00045 0.59511 D31 -2.05005 -0.01390 -0.03054 -0.00983 -0.04038 -2.09043 D32 2.12677 -0.00465 -0.02847 -0.01034 -0.03881 2.08796 D33 0.10592 -0.00711 -0.03108 -0.01072 -0.04179 0.06413 D34 -2.66506 -0.01194 -0.01099 -0.00559 -0.01657 -2.68163 D35 -0.52891 0.00042 -0.01462 -0.00288 -0.01749 -0.54640 D36 1.54586 -0.00345 -0.01168 -0.00211 -0.01381 1.53206 D37 -1.47749 0.00184 -0.00301 -0.00263 -0.00500 -1.48249 D38 2.85812 -0.00195 -0.00566 -0.00150 -0.00782 2.85030 D39 0.72332 -0.00027 -0.00281 -0.00246 -0.00526 0.71806 D40 -1.22663 -0.00071 -0.06320 0.00766 -0.05541 -1.28204 D41 0.99612 0.00110 -0.06623 0.00649 -0.05987 0.93625 D42 3.02700 -0.00033 -0.06612 0.00976 -0.05636 2.97064 D43 1.10333 0.00098 0.00276 0.00755 0.01005 1.11337 D44 3.11469 -0.00133 0.00264 0.00826 0.01117 3.12586 D45 -1.05537 0.00026 0.00240 0.00725 0.00964 -1.04573 D46 -2.46260 0.00648 -0.03308 0.01384 -0.01936 -2.48196 D47 -0.33118 -0.00152 -0.03123 0.01139 -0.02009 -0.35127 D48 1.74880 0.00059 -0.03330 0.01256 -0.02071 1.72809 D49 2.03549 0.00289 0.04355 -0.01348 0.03009 2.06558 D50 -0.08250 0.00273 0.03922 -0.01329 0.02613 -0.05637 D51 -2.15681 0.00471 0.04036 -0.01405 0.02621 -2.13060 D52 -1.41211 0.00017 0.01097 0.00204 0.01301 -1.39910 D53 2.74948 0.00013 0.01167 0.00152 0.01319 2.76267 D54 0.71143 0.00006 0.01070 0.00197 0.01267 0.72409 D55 1.82099 0.00004 0.00077 -0.00086 -0.00008 1.82090 D56 -0.30061 0.00001 0.00147 -0.00138 0.00010 -0.30051 D57 -2.33866 -0.00007 0.00050 -0.00093 -0.00043 -2.33909 D58 0.03068 -0.00005 -0.00126 -0.00349 -0.00473 0.02595 D59 -3.10765 -0.00012 -0.00191 -0.00468 -0.00662 -3.11426 D60 3.08093 0.00006 0.00886 -0.00060 0.00828 3.08921 D61 -0.05740 0.00000 0.00821 -0.00179 0.00639 -0.05100 D62 1.44544 0.00011 0.00030 0.00143 0.00173 1.44717 D63 -2.70305 -0.00001 -0.00024 0.00142 0.00118 -2.70188 D64 -0.66236 -0.00000 -0.00024 0.00177 0.00153 -0.66084 D65 -1.62948 0.00015 -0.00102 0.00299 0.00197 -1.62751 D66 0.50521 0.00003 -0.00157 0.00298 0.00142 0.50663 D67 2.54590 0.00004 -0.00157 0.00333 0.00177 2.54767 D68 0.03165 -0.00003 -0.00150 -0.00154 -0.00304 0.02861 D69 -3.10043 0.00011 0.00173 -0.00203 -0.00030 -3.10073 D70 3.10648 -0.00008 -0.00020 -0.00311 -0.00330 3.10318 D71 -0.02560 0.00006 0.00303 -0.00359 -0.00056 -0.02616 D72 -0.00733 0.00029 0.00540 0.00472 0.01011 0.00279 D73 -3.14147 0.00017 0.00266 0.00408 0.00674 -3.13473 D74 -3.12598 0.00001 -0.01160 0.00028 -0.01132 -3.13730 D75 0.02306 -0.00011 -0.01434 -0.00035 -0.01469 0.00837 D76 2.85859 -0.00062 -0.01158 -0.00504 -0.01636 2.84223 D77 0.81318 -0.00298 -0.00997 -0.00433 -0.01452 0.79866 D78 -1.32736 0.00262 -0.01132 -0.00436 -0.01570 -1.34306 D79 -0.38450 -0.00133 -0.01103 -0.01330 -0.02408 -0.40858 D80 -2.42991 -0.00370 -0.00942 -0.01259 -0.02224 -2.45214 D81 1.71274 0.00191 -0.01077 -0.01262 -0.02342 1.68932 D82 -0.08972 0.00022 0.00203 -0.00433 -0.00237 -0.09208 D83 3.05873 0.00038 0.00345 -0.00585 -0.00245 3.05627 D84 3.13723 -0.00007 0.00158 0.00264 0.00421 3.14144 D85 0.00249 0.00009 0.00300 0.00113 0.00412 0.00661 D86 -3.06481 0.00168 -0.00260 0.00450 0.00183 -3.06298 D87 0.08250 0.00114 -0.00014 0.00476 0.00457 0.08707 D88 -0.00686 -0.00003 -0.00215 -0.00225 -0.00441 -0.01127 D89 3.14045 -0.00056 0.00031 -0.00199 -0.00167 3.13879 D90 3.13249 0.00010 -0.00273 0.00134 -0.00139 3.13110 D91 -0.00624 0.00009 0.00169 -0.00153 0.00017 -0.00607 D92 0.00806 -0.00004 0.00030 0.00233 0.00262 0.01069 D93 -3.13957 0.00052 -0.00229 0.00206 -0.00026 -3.13983 D94 -3.13734 -0.00005 -0.00156 0.00081 -0.00074 -3.13808 D95 -0.00282 0.00007 0.00104 0.00141 0.00245 -0.00037 D96 0.00712 -0.00009 0.00001 -0.00359 -0.00358 0.00354 D97 -3.13954 0.00019 0.00125 0.00256 0.00380 -3.13574 D98 -3.14103 0.00012 0.00069 0.00004 0.00073 -3.14030 D99 -0.00762 -0.00007 -0.00103 0.00185 0.00083 -0.00678 D100 -0.00197 0.00006 -0.00007 0.00192 0.00185 -0.00012 D101 -3.13850 -0.00021 -0.00131 -0.00422 -0.00554 3.13915 D102 -0.64161 -0.00409 -0.03021 0.00504 -0.02517 -0.66678 D103 -2.84132 -0.00589 -0.02033 0.00341 -0.01694 -2.85826 D104 1.37089 -0.00364 -0.02511 0.00177 -0.02330 1.34758 D105 1.44098 -0.00033 -0.03188 0.00534 -0.02655 1.41443 D106 -0.75873 -0.00213 -0.02200 0.00371 -0.01832 -0.77706 D107 -2.82971 0.00011 -0.02678 0.00207 -0.02469 -2.85440 D108 -2.70322 -0.00057 -0.02892 0.00547 -0.02344 -2.72666 D109 1.38025 -0.00237 -0.01904 0.00384 -0.01521 1.36504 D110 -0.69072 -0.00013 -0.02382 0.00221 -0.02158 -0.71230 D111 -2.84438 0.00612 -0.02022 0.00045 -0.01977 -2.86415 D112 -0.81048 -0.00026 -0.01840 0.00026 -0.01812 -0.82860 D113 1.30051 0.00168 -0.02100 0.00119 -0.01980 1.28071 D114 1.32312 0.00380 -0.01532 0.00036 -0.01497 1.30815 D115 -2.92617 -0.00258 -0.01349 0.00018 -0.01332 -2.93948 D116 -0.81517 -0.00063 -0.01610 0.00111 -0.01499 -0.83017 D117 -0.79450 0.00382 -0.01845 0.00053 -0.01792 -0.81242 D118 1.23940 -0.00255 -0.01662 0.00035 -0.01627 1.22313 D119 -2.93279 -0.00061 -0.01922 0.00128 -0.01794 -2.95074 D120 -0.92931 -0.00114 0.00562 -0.00259 0.00305 -0.92627 D121 -3.02425 -0.00130 0.00606 -0.00297 0.00310 -3.02115 D122 1.16964 -0.00116 0.00554 -0.00294 0.00260 1.17225 D123 1.09795 0.00143 -0.00023 -0.00179 -0.00203 1.09592 D124 -0.99699 0.00127 0.00020 -0.00217 -0.00198 -0.99896 D125 -3.08628 0.00141 -0.00032 -0.00215 -0.00247 -3.08875 D126 -3.06301 -0.00031 0.00145 -0.00257 -0.00112 -3.06413 D127 1.12524 -0.00047 0.00189 -0.00295 -0.00106 1.12418 D128 -0.96405 -0.00033 0.00137 -0.00292 -0.00156 -0.96561 D129 1.02651 -0.00061 -0.01728 0.00446 -0.01281 1.01370 D130 3.11627 -0.00051 -0.01748 0.00426 -0.01321 3.10306 D131 -1.08254 -0.00060 -0.01800 0.00466 -0.01333 -1.09587 D132 -0.97058 0.00100 -0.01377 0.00390 -0.00988 -0.98046 D133 1.11918 0.00110 -0.01397 0.00370 -0.01028 1.10890 D134 -3.07963 0.00101 -0.01450 0.00409 -0.01040 -3.09003 D135 -3.08830 -0.00051 -0.01715 0.00425 -0.01291 -3.10121 D136 -0.99854 -0.00040 -0.01735 0.00405 -0.01331 -1.01185 D137 1.08584 -0.00050 -0.01788 0.00445 -0.01344 1.07240 D138 -0.71755 0.00035 0.03244 -0.00414 0.02829 -0.68925 D139 2.42078 0.00040 0.03319 -0.00295 0.03019 2.45097 D140 1.52145 0.00051 0.02270 -0.00352 0.01921 1.54066 D141 -1.62341 0.00056 0.02344 -0.00233 0.02111 -1.60231 D142 -2.70960 -0.00050 0.02878 -0.00404 0.02478 -2.68482 D143 0.42872 -0.00045 0.02952 -0.00285 0.02668 0.45540 D144 3.08788 -0.00009 -0.00371 0.00164 -0.00207 3.08580 D145 0.97816 -0.00002 -0.00300 0.00123 -0.00176 0.97639 D146 -1.10480 -0.00002 -0.00338 0.00136 -0.00202 -1.10682 D147 -1.10656 -0.00004 -0.00345 0.00190 -0.00155 -1.10811 D148 3.06691 0.00003 -0.00274 0.00150 -0.00124 3.06567 D149 0.98395 0.00002 -0.00312 0.00163 -0.00150 0.98245 D150 0.98773 -0.00002 -0.00336 0.00180 -0.00156 0.98617 D151 -1.12199 0.00004 -0.00265 0.00139 -0.00125 -1.12324 D152 3.07824 0.00004 -0.00303 0.00152 -0.00151 3.07673 D153 -3.00163 -0.00007 0.00376 -0.00367 0.00009 -3.00154 D154 -0.93015 0.00008 0.00397 -0.00366 0.00031 -0.92984 D155 1.11756 0.00010 0.00360 -0.00251 0.00110 1.11866 D156 -0.88680 -0.00008 0.00356 -0.00393 -0.00037 -0.88717 D157 1.18468 0.00007 0.00378 -0.00393 -0.00015 1.18453 D158 -3.05079 0.00008 0.00341 -0.00277 0.00064 -3.05016 D159 1.17556 -0.00008 0.00414 -0.00415 -0.00001 1.17555 D160 -3.03614 0.00007 0.00436 -0.00415 0.00021 -3.03594 D161 -0.98843 0.00009 0.00399 -0.00300 0.00099 -0.98744 D162 0.94793 0.01495 0.00462 0.01582 0.01989 0.96782 D163 3.00432 0.01596 0.00775 0.01445 0.02271 3.02703 D164 -1.12950 0.01032 0.00533 0.01635 0.02171 -1.10778 D165 -1.16262 0.00161 0.00797 0.01426 0.02170 -1.14093 D166 0.89377 0.00262 0.01110 0.01289 0.02451 0.91828 D167 3.04314 -0.00302 0.00868 0.01479 0.02352 3.06666 D168 3.01039 0.00416 0.00502 0.01214 0.01661 3.02700 D169 -1.21640 0.00516 0.00815 0.01077 0.01942 -1.19698 D170 0.93297 -0.00047 0.00573 0.01267 0.01843 0.95140 D171 0.54214 0.00027 0.00606 0.01112 0.01718 0.55932 D172 -2.60891 0.00013 0.00286 0.01159 0.01445 -2.59447 D173 -1.54711 0.00025 0.00624 0.01136 0.01761 -1.52950 D174 1.58502 0.00010 0.00304 0.01184 0.01487 1.59990 D175 2.68741 0.00009 0.00667 0.00877 0.01544 2.70284 D176 -0.46365 -0.00005 0.00346 0.00924 0.01270 -0.45094 D177 2.73016 -0.00254 0.00875 -0.00388 0.00504 2.73519 D178 0.59946 0.00064 0.01018 -0.00443 0.00598 0.60544 D179 -1.34459 -0.00225 0.00988 -0.00458 0.00535 -1.33924 D180 -1.49705 0.00563 0.00872 -0.00503 0.00373 -1.49332 D181 2.65544 0.00881 0.01014 -0.00559 0.00467 2.66011 D182 0.71138 0.00592 0.00984 -0.00573 0.00405 0.71543 D183 0.63470 -0.00112 0.01036 -0.00475 0.00557 0.64027 D184 -1.49599 0.00206 0.01179 -0.00531 0.00651 -1.48949 D185 2.84314 -0.00083 0.01149 -0.00545 0.00588 2.84902 D186 -1.55325 0.00110 -0.03285 0.01121 -0.02179 -1.57504 D187 0.45834 -0.00111 -0.03129 0.01007 -0.02116 0.43718 D188 2.56887 0.00163 -0.03281 0.01147 -0.02126 2.54761 D189 2.62899 -0.00492 -0.03473 0.01196 -0.02284 2.60615 D190 -1.64260 -0.00713 -0.03317 0.01083 -0.02221 -1.66481 D191 0.46793 -0.00439 -0.03469 0.01223 -0.02232 0.44562 D192 0.49192 0.00136 -0.03180 0.01094 -0.02080 0.47112 D193 2.50351 -0.00085 -0.03024 0.00980 -0.02017 2.48335 D194 -1.66914 0.00189 -0.03176 0.01120 -0.02027 -1.68941 D195 -0.74886 0.00054 0.01436 -0.00586 0.00854 -0.74032 D196 -2.78871 0.00061 0.01217 -0.00463 0.00742 -2.78129 D197 1.36235 -0.00066 0.01236 -0.00566 0.00656 1.36891 D198 1.41580 -0.00046 0.01510 -0.00484 0.01021 1.42600 D199 -0.62405 -0.00039 0.01291 -0.00361 0.00908 -0.61497 D200 -2.75618 -0.00166 0.01311 -0.00464 0.00823 -2.74795 D201 -2.91906 0.00058 0.01431 -0.00420 0.01027 -2.90879 D202 1.32427 0.00065 0.01213 -0.00297 0.00915 1.33342 D203 -0.80785 -0.00062 0.01232 -0.00400 0.00830 -0.79956 D204 -0.00965 0.00003 0.00540 -0.00064 0.00477 -0.00488 D205 3.12894 0.00004 0.00078 0.00237 0.00315 3.13209 D206 3.13932 -0.00007 0.00268 -0.00126 0.00144 3.14077 D207 -0.00527 -0.00006 -0.00193 0.00175 -0.00018 -0.00545 D208 0.00225 -0.00011 -0.00298 0.00022 -0.00276 -0.00050 D209 -3.13699 -0.00013 0.00063 -0.00213 -0.00149 -3.13848 D210 -3.13268 0.00008 -0.00157 -0.00125 -0.00285 -3.13553 D211 0.01126 0.00006 0.00205 -0.00360 -0.00158 0.00968 Item Value Threshold Converged? Maximum Force 0.038486 0.002500 NO RMS Force 0.004700 0.001667 NO Maximum Displacement 0.463461 0.010000 NO RMS Displacement 0.105740 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H36N7O16P3S)] Deg. of freedom 246 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -12.261206 -1.662784 -1.811665 2 15 0 0.760858 4.092062 -0.627603 3 15 0 3.342749 3.158800 -0.925441 4 15 0 8.123367 -1.692244 0.283974 5 8 0 1.981837 3.141888 -0.005093 6 8 0 -0.423391 3.971561 0.401052 7 8 0 4.304256 2.145392 -0.175070 8 8 0 6.566236 -2.090655 0.287729 9 8 0 0.290322 3.261099 -1.912878 10 8 0 4.004568 4.574505 -0.619903 11 8 0 8.719592 -2.703631 1.382199 12 8 0 8.616963 -2.335961 -1.107152 13 8 0 -1.406169 0.531572 2.514045 14 8 0 4.600925 -3.538613 -0.873018 15 8 0 3.982843 -0.426224 0.833623 16 8 0 1.265714 5.468775 -0.855880 17 8 0 3.001329 2.828091 -2.337832 18 8 0 8.437166 -0.258143 0.481236 19 8 0 -3.553658 -0.714118 1.241386 20 8 0 -8.847512 -0.551570 1.405514 21 7 0 -4.923751 0.824775 2.179076 22 7 0 -8.346561 -1.132433 -0.734956 23 7 0 -2.219189 -3.188408 -0.040182 24 7 0 2.181328 -1.845331 0.505675 25 7 0 0.036376 -1.297791 0.899728 26 7 0 -0.511563 -4.523930 -0.869324 27 7 0 1.827482 -3.972342 -0.669310 28 6 0 -2.177322 2.271869 0.892315 29 6 0 -2.504319 1.300954 2.092086 30 6 0 -10.704771 -0.752756 -1.410562 31 6 0 -0.755546 2.785109 1.194061 32 6 0 -9.631394 -1.767269 -0.996854 33 6 0 -6.140622 0.039289 1.991917 34 6 0 4.893743 1.034087 -0.888067 35 6 0 -6.688277 0.120076 0.561049 36 6 0 -2.201002 1.555327 -0.470591 37 6 0 -3.176917 3.442576 0.889187 38 6 0 3.641602 -1.776498 0.596265 39 6 0 5.183891 -0.074392 0.115953 40 6 0 4.369234 -2.180492 -0.705589 41 6 0 5.665422 -1.366372 -0.571534 42 6 0 -3.701981 0.376996 1.796441 43 6 0 -8.058181 -0.550433 0.466741 44 6 0 -0.906475 -3.401403 -0.225851 45 6 0 1.414534 -2.864167 -0.028407 46 6 0 0.090342 -2.504422 0.226468 47 6 0 1.292518 -0.944670 1.052944 48 6 0 0.793892 -4.737142 -1.050042 49 1 0 -13.033005 -0.570625 -1.993035 50 1 0 1.087683 3.053076 -2.460724 51 1 0 3.320029 5.277655 -0.740256 52 1 0 8.759230 -2.278692 2.255222 53 1 0 9.455597 -1.936314 -1.392935 54 1 0 -1.207339 -0.180407 1.860947 55 1 0 3.709982 -3.959953 -0.932501 56 1 0 -4.984557 1.704760 2.670944 57 1 0 -7.671308 -1.071619 -1.483534 58 1 0 -2.863742 -3.882077 -0.389331 59 1 0 -2.575240 -2.361473 0.432972 60 1 0 -2.756023 1.936378 2.952287 61 1 0 -10.882228 -0.064303 -0.581162 62 1 0 -10.374135 -0.185924 -2.286275 63 1 0 -0.664321 3.113114 2.232056 64 1 0 -0.013994 2.010018 1.012168 65 1 0 -9.487523 -2.517893 -1.780834 66 1 0 -9.944383 -2.280041 -0.083712 67 1 0 -6.898541 0.396871 2.690835 68 1 0 -5.915603 -1.000868 2.244573 69 1 0 4.213266 0.703790 -1.677672 70 1 0 5.832538 1.370494 -1.339791 71 1 0 -6.809921 1.174180 0.275303 72 1 0 -5.970176 -0.323290 -0.137223 73 1 0 -3.152021 3.997773 1.835892 74 1 0 -1.556059 0.670711 -0.469181 75 1 0 -1.852068 2.227330 -1.259515 76 1 0 -3.214044 1.229796 -0.728053 77 1 0 -2.941929 4.147387 0.087360 78 1 0 -4.198384 3.081428 0.727393 79 1 0 3.976301 -2.418847 1.421699 80 1 0 5.924111 0.277000 0.838857 81 1 0 3.801359 -1.740169 -1.544187 82 1 0 6.140245 -1.196545 -1.542421 83 1 0 1.639875 -0.046705 1.542395 84 1 0 1.053772 -5.651887 -1.578037 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0815731 0.0208142 0.0177691 808 basis functions, 1584 primitive gaussians, 808 cartesian basis functions 200 alpha electrons 200 beta electrons nuclear repulsion energy 7625.3243874797 Hartrees. NAtoms= 84 NActive= 84 NUniq= 84 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) (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) (A) (A) (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= 9.98D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -3831.30117664 A.U. after 12 cycles Convg = 0.3715D-08 -V/T = 2.0071 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.023352973 RMS 0.003151599 Step number 70 out of a maximum of 457 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 7.88D-01 RLast= 2.50D-01 DXMaxT set to 3.54D-01 Eigenvalues --- 0.00181 0.00220 0.00237 0.00259 0.00272 Eigenvalues --- 0.00313 0.00349 0.00368 0.00472 0.00629 Eigenvalues --- 0.00695 0.00797 0.00847 0.01048 0.01161 Eigenvalues --- 0.01553 0.01703 0.01751 0.01886 0.01953 Eigenvalues --- 0.02037 0.02125 0.02178 0.02223 0.02248 Eigenvalues --- 0.02336 0.02392 0.02439 0.02470 0.02520 Eigenvalues --- 0.02646 0.02707 0.02804 0.02862 0.02916 Eigenvalues --- 0.02970 0.03092 0.03273 0.03380 0.03581 Eigenvalues --- 0.03689 0.04204 0.04388 0.04464 0.04490 Eigenvalues --- 0.04512 0.04567 0.04602 0.04928 0.05063 Eigenvalues --- 0.05094 0.05131 0.05218 0.05286 0.05380 Eigenvalues --- 0.05386 0.05412 0.05444 0.05479 0.05481 Eigenvalues --- 0.05506 0.05549 0.05570 0.05625 0.05667 Eigenvalues --- 0.05694 0.05774 0.05789 0.05811 0.06006 Eigenvalues --- 0.06128 0.06543 0.06808 0.06941 0.07277 Eigenvalues --- 0.07583 0.08683 0.09194 0.09296 0.09646 Eigenvalues --- 0.09777 0.09914 0.10654 0.10903 0.11741 Eigenvalues --- 0.11974 0.12284 0.12805 0.12968 0.12997 Eigenvalues --- 0.13253 0.13557 0.13791 0.13861 0.14117 Eigenvalues --- 0.14254 0.14477 0.15016 0.15482 0.15601 Eigenvalues --- 0.15671 0.15844 0.15878 0.15943 0.15981 Eigenvalues --- 0.15993 0.16003 0.16008 0.16025 0.16034 Eigenvalues --- 0.16051 0.16082 0.16112 0.16162 0.16203 Eigenvalues --- 0.16237 0.16396 0.16668 0.16806 0.17405 Eigenvalues --- 0.17579 0.17952 0.18375 0.18393 0.19006 Eigenvalues --- 0.19850 0.20418 0.20809 0.21131 0.21525 Eigenvalues --- 0.21764 0.21925 0.22007 0.22087 0.22237 Eigenvalues --- 0.22348 0.22452 0.22690 0.22972 0.23234 Eigenvalues --- 0.23671 0.24157 0.24770 0.24821 0.24890 Eigenvalues --- 0.25013 0.25115 0.25298 0.25363 0.25619 Eigenvalues --- 0.25815 0.25984 0.26021 0.26248 0.26332 Eigenvalues --- 0.26518 0.26882 0.27296 0.27675 0.27984 Eigenvalues --- 0.28019 0.28172 0.29064 0.30315 0.33141 Eigenvalues --- 0.33869 0.33957 0.34064 0.34129 0.34145 Eigenvalues --- 0.34223 0.34241 0.34291 0.34300 0.34337 Eigenvalues --- 0.34412 0.34440 0.34478 0.34489 0.34528 Eigenvalues --- 0.34565 0.34597 0.34631 0.34678 0.34898 Eigenvalues --- 0.35189 0.35614 0.35887 0.36825 0.37261 Eigenvalues --- 0.38477 0.38816 0.39682 0.40235 0.41356 Eigenvalues --- 0.41862 0.43599 0.43972 0.44319 0.45452 Eigenvalues --- 0.46737 0.47710 0.48258 0.49243 0.49853 Eigenvalues --- 0.50643 0.51160 0.51602 0.52003 0.52288 Eigenvalues --- 0.53120 0.53767 0.55426 0.55831 0.57366 Eigenvalues --- 0.58709 0.61010 0.61136 0.61539 0.62480 Eigenvalues --- 0.63992 0.65584 0.65973 0.69010 0.70117 Eigenvalues --- 0.71691 0.75938 0.76664 0.77217 0.78563 Eigenvalues --- 0.80753 0.89122 0.92523 0.93823 0.94359 Eigenvalues --- 0.96632 0.97814 0.98985 0.99448 1.00545 Eigenvalues --- 1.01158 1.01317 1.03213 1.58522 2.88784 Eigenvalues --- 13.540561000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: -0.223 < 0.000 Cut down GDIIS permanently because of the cosine check. E 8 DIIS coeff's: 0.95063 0.27977 0.27387 -0.22794 -0.09621 DIIS coeff's: -0.49581 0.26342 0.12455 -0.10439 -0.04479 DIIS coeff's: 0.14694 0.30530 -0.00620 -0.15005 0.04651 DIIS coeff's: -0.16828 0.02130 -0.11862 Cosine: 0.353 > 0.000 Length: 4.871 GDIIS step was calculated using 18 of the last 69 vectors. Maximum step size ( 0.354) exceeded in Quadratic search. -- Step size scaled by 0.795 Iteration 1 RMS(Cart)= 0.08003688 RMS(Int)= 0.00080571 Iteration 2 RMS(Cart)= 0.00301753 RMS(Int)= 0.00027869 Iteration 3 RMS(Cart)= 0.00000569 RMS(Int)= 0.00027869 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00027869 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.49038 -0.00003 0.00012 -0.00010 0.00002 3.49040 R2 2.55035 -0.00005 -0.00004 0.00000 -0.00004 2.55031 R3 3.15145 -0.00470 -0.00366 -0.00558 -0.00924 3.14221 R4 2.97300 -0.00051 -0.00299 -0.00014 -0.00314 2.96986 R5 3.02583 -0.00055 -0.00011 0.00005 -0.00006 3.02577 R6 2.80440 -0.00034 0.00279 0.00036 0.00315 2.80755 R7 3.10480 -0.00119 0.00809 0.00498 0.01307 3.11786 R8 2.99660 -0.00109 0.00045 0.00151 0.00197 2.99857 R9 3.00910 -0.00005 -0.00271 -0.00124 -0.00395 3.00515 R10 2.81613 0.00014 -0.00031 -0.00039 -0.00070 2.81543 R11 3.03735 -0.00025 -0.00036 -0.00098 -0.00135 3.03601 R12 3.03799 0.00010 -0.00056 -0.00031 -0.00086 3.03713 R13 3.04313 -0.00009 -0.00024 -0.00024 -0.00047 3.04266 R14 2.79911 0.00010 -0.00036 0.00017 -0.00019 2.79892 R15 2.76886 0.00097 0.00177 -0.00038 0.00140 2.77026 R16 2.73251 -0.00215 -0.00003 0.00117 0.00114 2.73365 R17 2.72172 -0.00010 -0.00019 -0.00039 -0.00058 2.72114 R18 1.86996 0.00017 -0.00073 -0.00047 -0.00121 1.86876 R19 1.86834 -0.00103 0.00411 0.00092 0.00503 1.87337 R20 1.83636 0.00000 -0.00021 0.00001 -0.00020 1.83616 R21 1.83673 0.00002 -0.00019 0.00001 -0.00018 1.83655 R22 2.65635 -0.00022 -0.00020 -0.00174 -0.00194 2.65441 R23 1.86403 -0.00017 0.00151 -0.00024 0.00127 1.86530 R24 2.62271 0.00003 0.00044 -0.00008 0.00036 2.62307 R25 1.86581 0.00016 -0.00048 0.00060 0.00012 1.86593 R26 2.66982 -0.00713 0.00039 -0.00023 0.00040 2.67022 R27 2.72629 -0.00408 0.00128 -0.00014 0.00070 2.72698 R28 2.33028 0.00174 -0.00004 0.00033 0.00029 2.33057 R29 2.31778 0.00017 -0.00006 0.00001 -0.00005 2.31773 R30 2.75977 -0.00015 0.00040 -0.00028 0.00013 2.75990 R31 2.56310 0.00085 0.00032 0.00009 0.00042 2.56351 R32 1.90853 -0.00003 -0.00007 -0.00007 -0.00014 1.90839 R33 2.75304 -0.00003 -0.00018 0.00003 -0.00015 2.75289 R34 2.58137 0.00013 -0.00013 0.00039 0.00026 2.58163 R35 1.90856 0.00004 -0.00013 0.00016 0.00003 1.90859 R36 2.53749 0.00146 -0.00131 -0.00063 -0.00194 2.53555 R37 1.90715 -0.00005 -0.00031 -0.00001 -0.00031 1.90684 R38 1.92202 0.00035 0.00129 0.00110 0.00239 1.92441 R39 2.76788 0.00143 0.00222 -0.00029 0.00193 2.76981 R40 2.61250 0.00123 -0.00005 0.00006 0.00001 2.61251 R41 2.60527 0.00032 -0.00091 -0.00032 -0.00124 2.60404 R42 2.61312 -0.00180 -0.00088 -0.00018 -0.00106 2.61207 R43 2.48272 -0.00270 0.00022 0.00007 0.00029 2.48301 R44 2.55643 -0.00017 0.00059 0.00015 0.00075 2.55718 R45 2.52286 0.00134 0.00009 -0.00005 0.00005 2.52291 R46 2.54190 -0.00012 -0.00002 0.00036 0.00034 2.54224 R47 2.53405 0.00104 0.00008 -0.00023 -0.00014 2.53392 R48 2.98137 -0.00012 0.00200 0.00009 0.00209 2.98346 R49 2.91282 0.00049 -0.00042 0.00109 0.00067 2.91349 R50 2.91012 -0.00007 -0.00004 0.00026 0.00022 2.91035 R51 2.90905 0.00007 -0.00030 -0.00039 -0.00069 2.90835 R52 2.91257 0.00042 -0.00038 -0.00131 -0.00169 2.91088 R53 2.07618 0.00012 -0.00024 -0.00033 -0.00057 2.07561 R54 2.89845 0.00001 -0.00014 0.00010 -0.00004 2.89841 R55 2.06436 0.00000 0.00003 -0.00006 -0.00003 2.06433 R56 2.06793 -0.00001 -0.00002 0.00004 0.00002 2.06795 R57 2.06434 0.00003 -0.00059 0.00023 -0.00036 2.06398 R58 2.05603 0.00021 -0.00009 0.00010 0.00001 2.05604 R59 2.06902 0.00005 0.00000 0.00000 0.00000 2.06902 R60 2.06554 0.00002 -0.00011 0.00017 0.00006 2.06560 R61 2.89926 0.00018 -0.00062 0.00032 -0.00030 2.89896 R62 2.06213 0.00002 -0.00003 0.00018 0.00015 2.06228 R63 2.06698 -0.00010 -0.00009 -0.00030 -0.00039 2.06659 R64 2.87895 -0.00173 0.00207 -0.00158 0.00049 2.87944 R65 2.06631 -0.00012 -0.00014 -0.00042 -0.00056 2.06575 R66 2.06885 0.00001 0.00013 0.00036 0.00049 2.06934 R67 2.88770 0.00010 -0.00018 0.00010 -0.00008 2.88763 R68 2.07662 -0.00007 0.00005 -0.00032 -0.00027 2.07635 R69 2.06994 -0.00006 0.00009 0.00006 0.00015 2.07009 R70 2.06880 0.00002 0.00002 -0.00013 -0.00011 2.06868 R71 2.06642 -0.00020 0.00054 -0.00076 -0.00022 2.06620 R72 2.06881 -0.00005 0.00014 -0.00027 -0.00013 2.06868 R73 2.07450 -0.00005 -0.00021 -0.00004 -0.00025 2.07425 R74 2.06569 0.00005 -0.00010 0.00038 0.00028 2.06597 R75 2.07009 0.00005 0.00002 0.00014 0.00016 2.07025 R76 2.91991 0.00191 0.00042 0.00072 0.00174 2.92164 R77 2.07524 -0.00005 -0.00065 -0.00037 -0.00102 2.07422 R78 2.91148 0.00153 -0.00208 0.00057 -0.00203 2.90945 R79 2.06490 -0.00023 -0.00027 -0.00041 -0.00067 2.06423 R80 2.90358 0.00585 -0.00229 -0.00091 -0.00309 2.90049 R81 2.08694 0.00009 -0.00007 0.00027 0.00020 2.08714 R82 2.06743 0.00001 -0.00005 -0.00005 -0.00010 2.06733 R83 2.67435 -0.00224 0.00063 0.00084 0.00147 2.67582 R84 2.63741 0.00238 -0.00069 0.00003 -0.00066 2.63676 R85 2.04104 -0.00029 0.00004 -0.00018 -0.00014 2.04090 R86 2.05544 -0.00004 -0.00017 0.00001 -0.00016 2.05528 A1 1.68340 -0.00006 -0.00012 0.00011 -0.00001 1.68340 A2 1.83735 -0.01061 0.00367 0.00138 0.00504 1.84239 A3 1.79169 0.00159 0.00147 0.00213 0.00355 1.79524 A4 1.91443 0.00330 -0.00330 -0.00178 -0.00511 1.90931 A5 1.83784 -0.00460 0.00097 0.00018 0.00111 1.83895 A6 2.01275 0.00890 -0.00021 0.00029 0.00011 2.01286 A7 2.04647 -0.00063 -0.00168 -0.00165 -0.00336 2.04311 A8 1.80349 -0.01451 0.00619 0.00209 0.00830 1.81179 A9 1.81928 0.01112 -0.00207 -0.00405 -0.00612 1.81316 A10 1.91649 -0.00359 -0.00570 0.00174 -0.00393 1.91256 A11 1.79812 0.00722 0.00047 0.00169 0.00219 1.80031 A12 2.03262 -0.00002 -0.00413 -0.00085 -0.00496 2.02765 A13 2.06505 -0.00072 0.00576 -0.00067 0.00508 2.07013 A14 1.77395 0.00016 -0.00040 0.00068 0.00027 1.77422 A15 1.77203 -0.00006 -0.00074 -0.00006 -0.00080 1.77123 A16 2.03188 -0.00002 0.00078 -0.00087 -0.00009 2.03179 A17 1.79771 0.00004 0.00037 0.00019 0.00056 1.79827 A18 2.02590 -0.00001 -0.00037 0.00012 -0.00025 2.02565 A19 2.02320 -0.00008 0.00024 0.00008 0.00032 2.02352 A20 1.97304 0.01586 -0.01089 -0.00083 -0.01172 1.96132 A21 2.19758 -0.02335 0.00493 0.00535 0.01028 2.20785 A22 2.10021 -0.00703 -0.00278 -0.00032 -0.00310 2.09711 A23 2.07131 0.00004 0.00402 -0.00039 0.00363 2.07494 A24 1.89305 0.00009 -0.00120 0.00199 0.00080 1.89385 A25 1.89777 -0.00022 -0.00217 0.00023 -0.00193 1.89583 A26 1.93237 0.00005 0.00004 0.00020 0.00025 1.93261 A27 1.93276 0.00006 0.00049 0.00021 0.00070 1.93345 A28 1.93241 -0.00057 0.00645 -0.00029 0.00616 1.93857 A29 1.84858 -0.00015 0.00188 -0.00229 -0.00041 1.84817 A30 1.92899 0.00400 0.00319 0.00039 0.00004 1.92903 A31 2.13750 0.00023 0.00124 0.00109 0.00201 2.13951 A32 2.07246 -0.00021 0.00034 -0.00077 -0.00075 2.07171 A33 2.07063 -0.00002 -0.00117 0.00013 -0.00137 2.06927 A34 2.12939 0.00023 0.00026 0.00016 0.00043 2.12982 A35 2.07446 -0.00010 -0.00022 -0.00020 -0.00042 2.07405 A36 2.07743 -0.00013 0.00019 -0.00024 -0.00005 2.07738 A37 2.05726 0.00037 -0.00186 -0.00179 -0.00406 2.05320 A38 2.13592 -0.00050 0.00157 0.00231 0.00349 2.13941 A39 2.09001 0.00013 0.00140 -0.00052 0.00048 2.09048 A40 2.22876 0.01295 -0.00295 -0.00063 -0.00356 2.22520 A41 2.19876 -0.01204 0.00262 -0.00032 0.00232 2.20108 A42 1.85170 -0.00088 -0.00014 0.00063 0.00049 1.85219 A43 1.82761 -0.00123 0.00124 0.00028 0.00153 1.82914 A44 2.07414 -0.00020 0.00067 0.00060 0.00128 2.07542 A45 1.94822 -0.00049 -0.00067 -0.00011 -0.00078 1.94743 A46 1.82061 -0.00030 -0.00245 -0.00052 -0.00297 1.81764 A47 1.96437 -0.00136 0.00291 0.00022 0.00312 1.96750 A48 1.91238 0.00150 -0.00169 -0.00030 -0.00198 1.91040 A49 1.92023 -0.00014 -0.00028 0.00147 0.00119 1.92143 A50 1.92423 0.00046 0.00216 -0.00104 0.00111 1.92534 A51 1.91992 -0.00014 -0.00068 0.00012 -0.00055 1.91937 A52 1.98580 -0.00054 0.00110 -0.00011 0.00099 1.98679 A53 1.91402 -0.00153 0.00475 0.00123 0.00595 1.91996 A54 1.83435 0.00057 -0.00095 -0.00273 -0.00361 1.83074 A55 1.96504 0.00090 -0.00188 -0.00002 -0.00202 1.96302 A56 1.86185 -0.00011 -0.00246 -0.00005 -0.00250 1.85936 A57 1.89534 0.00082 -0.00076 0.00153 0.00074 1.89608 A58 1.89906 -0.00004 0.00008 -0.00056 -0.00049 1.89857 A59 1.91611 -0.00001 -0.00010 0.00049 0.00039 1.91651 A60 1.91350 0.00001 0.00012 -0.00044 -0.00032 1.91318 A61 1.90259 0.00010 -0.00010 0.00030 0.00020 1.90280 A62 1.92519 -0.00004 0.00013 0.00004 0.00018 1.92536 A63 1.90733 -0.00001 -0.00013 0.00017 0.00004 1.90737 A64 1.95279 0.00437 0.00094 -0.00029 0.00067 1.95346 A65 1.82575 0.00013 -0.00273 0.00001 -0.00272 1.82303 A66 1.90908 -0.00289 -0.00039 0.00043 0.00004 1.90912 A67 1.94230 0.00148 0.00242 -0.00223 0.00020 1.94250 A68 1.93772 -0.00347 0.00108 0.00142 0.00251 1.94022 A69 1.89214 0.00046 -0.00166 0.00062 -0.00106 1.89108 A70 1.95784 0.00009 -0.00008 0.00036 0.00029 1.95812 A71 1.88765 -0.00003 0.00053 -0.00035 0.00018 1.88783 A72 1.88261 -0.00003 -0.00027 0.00004 -0.00023 1.88238 A73 1.93081 -0.00009 0.00004 -0.00059 -0.00055 1.93026 A74 1.91266 0.00004 -0.00025 0.00048 0.00023 1.91289 A75 1.89041 0.00002 0.00004 0.00005 0.00009 1.89050 A76 1.96994 0.00000 -0.00116 -0.00024 -0.00140 1.96854 A77 1.89695 0.00000 -0.00042 0.00003 -0.00039 1.89656 A78 1.88647 0.00007 0.00154 -0.00014 0.00140 1.88787 A79 1.90938 0.00005 0.00025 0.00137 0.00162 1.91101 A80 1.91658 -0.00013 0.00055 -0.00036 0.00019 1.91678 A81 1.88237 0.00001 -0.00075 -0.00071 -0.00146 1.88091 A82 1.88796 -0.01138 0.00599 -0.00214 0.00381 1.89177 A83 1.91189 -0.00171 0.00069 0.00032 0.00094 1.91283 A84 1.89324 0.00922 -0.00207 -0.00020 -0.00224 1.89099 A85 1.95481 -0.00022 0.00172 0.00175 0.00343 1.95824 A86 1.90942 0.00544 -0.00268 -0.00079 -0.00345 1.90597 A87 1.90552 -0.00104 -0.00363 0.00098 -0.00263 1.90289 A88 1.93313 0.00024 0.00092 -0.00042 0.00050 1.93363 A89 1.90979 -0.00008 -0.00007 0.00025 0.00017 1.90996 A90 1.91687 -0.00019 -0.00000 -0.00098 -0.00098 1.91588 A91 1.88138 0.00000 0.00113 0.00035 0.00147 1.88285 A92 1.95063 -0.00010 -0.00139 -0.00023 -0.00161 1.94901 A93 1.87033 0.00013 -0.00059 0.00111 0.00053 1.87085 A94 1.94527 0.00005 0.00016 0.00092 0.00108 1.94635 A95 1.92587 -0.00001 -0.00023 -0.00027 -0.00050 1.92537 A96 1.93984 -0.00011 0.00022 -0.00017 0.00005 1.93988 A97 1.88549 0.00004 0.00038 0.00065 0.00103 1.88651 A98 1.88091 -0.00004 -0.00033 -0.00074 -0.00108 1.87984 A99 1.88425 0.00007 -0.00020 -0.00040 -0.00060 1.88364 A100 1.94780 0.00007 -0.00022 0.00047 0.00025 1.94805 A101 1.93077 0.00005 0.00096 0.00043 0.00139 1.93216 A102 1.93378 -0.00004 -0.00050 -0.00078 -0.00129 1.93249 A103 1.87718 -0.00003 0.00027 0.00010 0.00037 1.87755 A104 1.89152 -0.00004 0.00016 -0.00079 -0.00063 1.89089 A105 1.88040 -0.00001 -0.00067 0.00058 -0.00009 1.88031 A106 1.87141 -0.00953 0.00374 -0.00197 0.00227 1.87369 A107 1.85219 -0.00127 0.00445 0.00036 0.00385 1.85605 A108 1.93815 0.00249 -0.00166 -0.00014 -0.00163 1.93651 A109 1.98788 0.01071 -0.00439 -0.00007 -0.00407 1.98381 A110 1.89954 -0.00043 -0.00179 0.00049 -0.00150 1.89804 A111 1.91435 -0.00204 -0.00013 0.00123 0.00115 1.91550 A112 1.92488 -0.00415 0.00561 0.00308 0.00937 1.93424 A113 1.85216 0.00065 -0.00089 -0.00231 -0.00509 1.84707 A114 1.88944 -0.00157 -0.00278 -0.00085 -0.00309 1.88635 A115 1.95584 0.00169 -0.00377 -0.00132 -0.00427 1.95157 A116 1.90820 0.00155 0.00006 0.00062 0.00021 1.90841 A117 1.93174 0.00161 0.00182 0.00077 0.00289 1.93463 A118 2.02207 -0.00010 -0.00154 0.00027 -0.00077 2.02130 A119 1.96946 0.00158 -0.00031 0.00092 0.00111 1.97056 A120 1.96535 0.00019 -0.00031 -0.00152 -0.00204 1.96331 A121 1.75709 0.00034 0.00102 -0.00200 -0.00210 1.75499 A122 1.86857 -0.00025 0.00114 0.00115 0.00235 1.87092 A123 1.86375 -0.00197 0.00032 0.00130 0.00176 1.86550 A124 1.92940 0.00123 -0.00007 -0.00059 -0.00029 1.92911 A125 1.88938 0.00264 -0.00306 0.00072 -0.00188 1.88750 A126 1.91352 -0.00083 0.00036 0.00180 0.00181 1.91533 A127 1.79219 -0.00406 -0.00160 -0.00185 -0.00538 1.78681 A128 1.98391 0.00117 0.00181 -0.00075 0.00174 1.98565 A129 1.95083 -0.00013 0.00224 0.00050 0.00345 1.95428 A130 2.12639 0.00057 -0.00225 -0.00046 -0.00275 2.12364 A131 2.12153 -0.00063 0.00512 0.00094 0.00602 2.12755 A132 2.03526 0.00006 -0.00275 -0.00048 -0.00326 2.03200 A133 2.13776 -0.00016 0.00016 -0.00010 0.00008 2.13785 A134 2.12951 0.00042 0.00044 0.00089 0.00136 2.13087 A135 2.01584 -0.00026 -0.00070 -0.00076 -0.00143 2.01441 A136 2.07462 0.00264 0.00167 -0.00025 0.00143 2.07604 A137 2.14583 -0.00215 -0.00033 0.00089 0.00056 2.14639 A138 2.06274 -0.00049 -0.00135 -0.00064 -0.00198 2.06075 A139 2.24074 0.00331 -0.00150 0.00031 -0.00116 2.23958 A140 1.83977 -0.00206 0.00082 -0.00047 0.00039 1.84015 A141 2.20266 -0.00125 0.00057 0.00018 0.00076 2.20342 A142 2.32018 -0.00361 0.00060 -0.00012 0.00045 2.32063 A143 1.92929 0.00179 -0.00118 0.00009 -0.00108 1.92820 A144 2.03371 0.00182 0.00062 0.00005 0.00064 2.03435 A145 1.97634 0.00238 -0.00082 -0.00054 -0.00136 1.97498 A146 2.11261 -0.00112 -0.00059 0.00123 0.00066 2.11328 A147 2.19420 -0.00126 0.00133 -0.00067 0.00067 2.19487 A148 2.24488 0.00062 0.00019 -0.00004 0.00010 2.24498 A149 2.01934 -0.00035 0.00005 -0.00016 -0.00017 2.01917 A150 2.01896 -0.00028 -0.00008 0.00021 0.00007 2.01903 D1 3.03737 0.00005 0.00288 0.00041 0.00329 3.04066 D2 0.95652 -0.00003 0.00301 0.00009 0.00310 0.95963 D3 -1.13897 -0.00002 0.00316 -0.00015 0.00301 -1.13596 D4 -3.11787 -0.01327 0.03360 0.00030 0.03394 -3.08393 D5 1.24582 -0.00526 0.03083 -0.00115 0.02966 1.27549 D6 -0.94227 -0.00721 0.03380 0.00047 0.03423 -0.90804 D7 -0.58379 0.00334 0.03605 0.00469 0.04073 -0.54306 D8 1.30237 -0.00063 0.03935 0.00762 0.04699 1.34936 D9 -2.69625 0.00141 0.03772 0.00577 0.04349 -2.65276 D10 -0.90390 -0.00554 -0.00560 -0.00017 -0.00578 -0.90968 D11 -2.82302 0.00699 -0.01046 -0.00252 -0.01299 -2.83601 D12 1.19523 -0.00059 -0.00973 -0.00179 -0.01150 1.18372 D13 -3.09510 0.00747 -0.04702 -0.00174 -0.04876 3.13933 D14 1.31356 0.00095 -0.04901 -0.00296 -0.05192 1.26164 D15 -0.91528 -0.00326 -0.05122 -0.00054 -0.05181 -0.96708 D16 2.19306 -0.02067 -0.05185 -0.01906 -0.07093 2.12213 D17 -2.19967 -0.01101 -0.05196 -0.02219 -0.07412 -2.27379 D18 0.09064 -0.00575 -0.04685 -0.02226 -0.06912 0.02152 D19 -0.89109 -0.00409 0.06671 0.01358 0.08031 -0.81077 D20 -2.76960 0.00556 0.06052 0.01205 0.07259 -2.69701 D21 1.24285 -0.00037 0.06138 0.01219 0.07354 1.31638 D22 3.11858 -0.00005 0.00967 -0.00381 0.00586 3.12444 D23 -1.31371 0.00001 0.00975 -0.00344 0.00631 -1.30741 D24 0.89996 -0.00015 0.00997 -0.00394 0.00604 0.90599 D25 -1.65214 -0.00023 0.00005 -0.00467 -0.00462 -1.65676 D26 2.80032 -0.00022 0.00086 -0.00485 -0.00400 2.79632 D27 0.57035 -0.00014 0.00050 -0.00518 -0.00469 0.56567 D28 2.81444 -0.00017 0.00524 -0.00279 0.00245 2.81689 D29 -1.63655 -0.00002 0.00469 -0.00203 0.00266 -1.63389 D30 0.59511 -0.00005 0.00466 -0.00168 0.00299 0.59810 D31 -2.09043 0.00618 0.01858 -0.00344 0.01514 -2.07528 D32 2.08796 0.00195 0.01680 -0.00060 0.01623 2.10418 D33 0.06413 0.00268 0.02038 -0.00152 0.01884 0.08297 D34 -2.68163 0.00713 0.00318 -0.00348 -0.00031 -2.68193 D35 -0.54640 -0.00132 0.00937 -0.00248 0.00690 -0.53951 D36 1.53206 0.00189 0.00416 -0.00123 0.00293 1.53498 D37 -1.48249 -0.00158 -0.00597 -0.00304 -0.00987 -1.49236 D38 2.85030 0.00119 -0.00232 -0.00095 -0.00238 2.84792 D39 0.71806 0.00020 -0.00338 -0.00312 -0.00653 0.71153 D40 -1.28204 -0.00024 0.04797 0.00902 0.05688 -1.22516 D41 0.93625 -0.00070 0.04981 0.00993 0.05986 0.99611 D42 2.97064 -0.00018 0.05080 0.01085 0.06164 3.03228 D43 1.11337 -0.00061 -0.00644 0.00092 -0.00517 1.10821 D44 3.12586 0.00093 -0.00643 -0.00084 -0.00764 3.11822 D45 -1.04573 -0.00035 -0.00646 0.00042 -0.00604 -1.05177 D46 -2.48196 -0.00556 0.04046 0.01119 0.05173 -2.43023 D47 -0.35127 0.00123 0.03966 0.01025 0.05028 -0.30100 D48 1.72809 -0.00063 0.04128 0.01188 0.05309 1.78118 D49 2.06558 -0.00215 -0.04873 -0.01795 -0.06662 1.99896 D50 -0.05637 -0.00223 -0.04680 -0.01668 -0.06363 -0.11999 D51 -2.13060 -0.00367 -0.04703 -0.01590 -0.06273 -2.19334 D52 -1.39910 0.00013 0.00113 0.00437 0.00550 -1.39360 D53 2.76267 0.00007 0.00186 0.00277 0.00463 2.76730 D54 0.72409 0.00002 0.00214 0.00367 0.00581 0.72990 D55 1.82090 0.00009 0.00953 -0.00238 0.00714 1.82805 D56 -0.30051 0.00002 0.01026 -0.00398 0.00628 -0.29424 D57 -2.33909 -0.00002 0.01054 -0.00308 0.00746 -2.33163 D58 0.02595 0.00001 0.00285 -0.00656 -0.00378 0.02218 D59 -3.11426 -0.00001 -0.00195 -0.00408 -0.00598 -3.12024 D60 3.08921 0.00004 -0.00549 0.00015 -0.00540 3.08382 D61 -0.05100 0.00002 -0.01029 0.00263 -0.00759 -0.05860 D62 1.44717 0.00009 0.00535 -0.00058 0.00477 1.45194 D63 -2.70188 0.00001 0.00572 -0.00133 0.00438 -2.69749 D64 -0.66084 0.00000 0.00590 -0.00143 0.00446 -0.65638 D65 -1.62751 0.00012 0.00121 0.00431 0.00553 -1.62198 D66 0.50663 0.00005 0.00158 0.00357 0.00515 0.51178 D67 2.54767 0.00004 0.00175 0.00347 0.00522 2.55289 D68 0.02861 0.00007 -0.00244 0.00311 0.00067 0.02928 D69 -3.10073 0.00007 -0.00014 0.00009 -0.00006 -3.10079 D70 3.10318 0.00003 0.00168 -0.00180 -0.00011 3.10307 D71 -0.02616 0.00003 0.00398 -0.00482 -0.00084 -0.02699 D72 0.00279 0.00023 -0.00350 0.00587 0.00238 0.00516 D73 -3.13473 0.00006 -0.00427 0.00404 -0.00023 -3.13496 D74 -3.13730 0.00038 0.01244 0.00350 0.01594 -3.12136 D75 0.00837 0.00020 0.01167 0.00167 0.01334 0.02171 D76 2.84223 0.00054 0.02671 0.00082 0.02720 2.86942 D77 0.79866 0.00221 0.02125 0.00171 0.02329 0.82195 D78 -1.34306 -0.00221 0.02589 -0.00020 0.02571 -1.31734 D79 -0.40858 0.00082 0.02144 -0.00366 0.01743 -0.39115 D80 -2.45214 0.00249 0.01598 -0.00278 0.01352 -2.43862 D81 1.68932 -0.00193 0.02062 -0.00469 0.01594 1.70527 D82 -0.09208 -0.00035 -0.00512 -0.00178 -0.00690 -0.09898 D83 3.05627 -0.00010 0.00162 -0.00618 -0.00455 3.05172 D84 3.14144 0.00019 -0.00087 0.00203 0.00116 -3.14058 D85 0.00661 0.00045 0.00586 -0.00237 0.00350 0.01011 D86 -3.06298 -0.00154 0.00136 0.00382 0.00517 -3.05781 D87 0.08707 -0.00089 0.00536 0.00190 0.00725 0.09433 D88 -0.01127 -0.00039 -0.00321 0.00007 -0.00314 -0.01441 D89 3.13879 0.00026 0.00080 -0.00185 -0.00106 3.13773 D90 3.13110 0.00027 0.00251 0.00265 0.00517 3.13627 D91 -0.00607 0.00019 0.00482 -0.00380 0.00102 -0.00505 D92 0.01069 0.00012 -0.00094 0.00227 0.00133 0.01202 D93 -3.13983 -0.00056 -0.00516 0.00431 -0.00087 -3.14071 D94 -3.13808 -0.00029 -0.00430 -0.00171 -0.00600 3.13910 D95 -0.00037 -0.00013 -0.00355 0.00004 -0.00352 -0.00389 D96 0.00354 -0.00006 0.00189 -0.00184 0.00006 0.00360 D97 -3.13574 -0.00007 0.00165 -0.00371 -0.00206 -3.13779 D98 -3.14030 0.00037 0.00481 -0.00124 0.00355 -3.13675 D99 -0.00678 0.00007 -0.00326 0.00401 0.00075 -0.00604 D100 -0.00012 0.00010 0.00149 -0.00009 0.00140 0.00128 D101 3.13915 0.00011 0.00173 0.00179 0.00352 -3.14051 D102 -0.66678 0.00048 0.01605 0.00135 0.01743 -0.64935 D103 -2.85826 0.00226 0.01035 -0.00023 0.01015 -2.84811 D104 1.34758 0.00081 0.01408 -0.00207 0.01199 1.35958 D105 1.41443 -0.00058 0.01573 0.00291 0.01866 1.43308 D106 -0.77706 0.00120 0.01004 0.00133 0.01139 -0.76567 D107 -2.85440 -0.00025 0.01376 -0.00051 0.01323 -2.84117 D108 -2.72666 -0.00061 0.01569 0.00299 0.01867 -2.70799 D109 1.36504 0.00117 0.00999 0.00141 0.01140 1.37644 D110 -0.71230 -0.00028 0.01371 -0.00042 0.01324 -0.69906 D111 -2.86415 -0.00477 0.01278 -0.00083 0.01197 -2.85219 D112 -0.82860 -0.00087 0.01156 -0.00244 0.00912 -0.81948 D113 1.28071 -0.00164 0.01182 -0.00221 0.00962 1.29033 D114 1.30815 -0.00292 0.01092 -0.00155 0.00938 1.31753 D115 -2.93948 0.00098 0.00969 -0.00316 0.00653 -2.93295 D116 -0.83017 0.00021 0.00995 -0.00293 0.00703 -0.82314 D117 -0.81242 -0.00296 0.01053 -0.00197 0.00855 -0.80386 D118 1.22313 0.00094 0.00931 -0.00358 0.00571 1.22884 D119 -2.95074 0.00017 0.00957 -0.00335 0.00621 -2.94453 D120 -0.92627 0.00077 0.00357 -0.01105 -0.00748 -0.93375 D121 -3.02115 0.00069 0.00314 -0.01229 -0.00915 -3.03030 D122 1.17225 0.00067 0.00341 -0.01149 -0.00809 1.16416 D123 1.09592 -0.00051 0.00210 -0.01063 -0.00852 1.08740 D124 -0.99896 -0.00060 0.00167 -0.01186 -0.01018 -1.00915 D125 -3.08875 -0.00061 0.00194 -0.01107 -0.00912 -3.09787 D126 -3.06413 -0.00011 0.00419 -0.01090 -0.00671 -3.07084 D127 1.12418 -0.00020 0.00376 -0.01213 -0.00838 1.11580 D128 -0.96561 -0.00021 0.00403 -0.01134 -0.00732 -0.97293 D129 1.01370 0.00048 0.00033 0.00921 0.00953 1.02323 D130 3.10306 0.00052 0.00117 0.00994 0.01110 3.11416 D131 -1.09587 0.00051 0.00063 0.01043 0.01105 -1.08482 D132 -0.98046 -0.00026 0.00301 0.01059 0.01361 -0.96685 D133 1.10890 -0.00022 0.00385 0.01132 0.01517 1.12407 D134 -3.09003 -0.00023 0.00331 0.01181 0.01513 -3.07491 D135 -3.10121 -0.00030 0.00237 0.00937 0.01175 -3.08946 D136 -1.01185 -0.00026 0.00321 0.01009 0.01332 -0.99854 D137 1.07240 -0.00027 0.00267 0.01059 0.01327 1.08567 D138 -0.68925 0.00065 -0.02506 -0.00225 -0.02733 -0.71659 D139 2.45097 0.00067 -0.02046 -0.00473 -0.02514 2.42583 D140 1.54066 -0.00059 -0.02132 -0.00143 -0.02280 1.51786 D141 -1.60231 -0.00057 -0.01673 -0.00390 -0.02060 -1.62291 D142 -2.68482 0.00035 -0.02607 -0.00051 -0.02662 -2.71144 D143 0.45540 0.00037 -0.02147 -0.00298 -0.02442 0.43098 D144 3.08580 -0.00005 0.00056 0.00011 0.00067 3.08647 D145 0.97639 -0.00001 -0.00010 0.00072 0.00063 0.97702 D146 -1.10682 -0.00000 -0.00001 0.00072 0.00071 -1.10611 D147 -1.10811 -0.00003 0.00042 0.00055 0.00097 -1.10713 D148 3.06567 0.00001 -0.00023 0.00116 0.00093 3.06660 D149 0.98245 0.00002 -0.00014 0.00116 0.00102 0.98347 D150 0.98617 -0.00001 0.00028 0.00097 0.00125 0.98742 D151 -1.12324 0.00003 -0.00037 0.00159 0.00121 -1.12203 D152 3.07673 0.00004 -0.00028 0.00159 0.00130 3.07803 D153 -3.00154 -0.00006 -0.00278 0.00217 -0.00061 -3.00215 D154 -0.92984 0.00004 -0.00089 0.00250 0.00162 -0.92822 D155 1.11866 0.00003 -0.00165 0.00343 0.00178 1.12044 D156 -0.88717 -0.00002 -0.00391 0.00301 -0.00090 -0.88806 D157 1.18453 0.00008 -0.00201 0.00335 0.00133 1.18586 D158 -3.05016 0.00007 -0.00278 0.00427 0.00150 -3.04866 D159 1.17555 -0.00006 -0.00434 0.00275 -0.00159 1.17396 D160 -3.03594 0.00004 -0.00245 0.00309 0.00064 -3.03530 D161 -0.98744 0.00003 -0.00322 0.00402 0.00080 -0.98664 D162 0.96782 -0.01107 -0.00712 0.01701 0.01067 0.97849 D163 3.02703 -0.01191 -0.00692 0.01529 0.00770 3.03473 D164 -1.10778 -0.00759 -0.00715 0.01581 0.00863 -1.09916 D165 -1.14093 -0.00123 -0.01290 0.01694 0.00478 -1.13615 D166 0.91828 -0.00207 -0.01270 0.01523 0.00181 0.92009 D167 3.06666 0.00225 -0.01293 0.01574 0.00274 3.06939 D168 3.02700 -0.00351 -0.00762 0.01509 0.00823 3.03523 D169 -1.19698 -0.00434 -0.00742 0.01338 0.00526 -1.19172 D170 0.95140 -0.00002 -0.00765 0.01390 0.00619 0.95758 D171 0.55932 0.00018 -0.01934 0.01990 0.00056 0.55988 D172 -2.59447 0.00018 -0.02161 0.02289 0.00127 -2.59320 D173 -1.52950 0.00014 -0.02047 0.01961 -0.00086 -1.53036 D174 1.59990 0.00013 -0.02274 0.02261 -0.00015 1.59975 D175 2.70284 0.00004 -0.01967 0.01817 -0.00149 2.70135 D176 -0.45094 0.00003 -0.02194 0.02116 -0.00078 -0.45172 D177 2.73519 0.00179 -0.01609 0.00037 -0.01595 2.71925 D178 0.60544 -0.00033 -0.01559 0.00048 -0.01546 0.58998 D179 -1.33924 0.00177 -0.01671 -0.00051 -0.01729 -1.35653 D180 -1.49332 -0.00476 -0.01099 -0.00185 -0.01293 -1.50625 D181 2.66011 -0.00688 -0.01050 -0.00175 -0.01244 2.64767 D182 0.71543 -0.00478 -0.01162 -0.00273 -0.01427 0.70116 D183 0.64027 0.00067 -0.01660 -0.00034 -0.01687 0.62340 D184 -1.48949 -0.00145 -0.01611 -0.00024 -0.01638 -1.50586 D185 2.84902 0.00065 -0.01722 -0.00122 -0.01821 2.83081 D186 -1.57504 -0.00017 0.03923 0.01679 0.05620 -1.51884 D187 0.43718 0.00127 0.03480 0.01640 0.05113 0.48831 D188 2.54761 -0.00090 0.03741 0.01542 0.05274 2.60035 D189 2.60615 0.00351 0.03508 0.01526 0.05046 2.65661 D190 -1.66481 0.00496 0.03065 0.01488 0.04539 -1.61942 D191 0.44562 0.00279 0.03327 0.01390 0.04700 0.49262 D192 0.47112 -0.00083 0.03636 0.01485 0.05112 0.52224 D193 2.48335 0.00062 0.03193 0.01447 0.04604 2.52939 D194 -1.68941 -0.00155 0.03455 0.01348 0.04766 -1.64176 D195 -0.74032 -0.00036 -0.01248 -0.01079 -0.02333 -0.76365 D196 -2.78129 -0.00089 -0.01026 -0.00953 -0.01963 -2.80092 D197 1.36891 0.00028 -0.01260 -0.00776 -0.02018 1.34873 D198 1.42600 0.00056 -0.01386 -0.01127 -0.02502 1.40098 D199 -0.61497 0.00002 -0.01165 -0.01001 -0.02132 -0.63629 D200 -2.74795 0.00119 -0.01399 -0.00824 -0.02187 -2.76982 D201 -2.90879 -0.00022 -0.01212 -0.01040 -0.02272 -2.93151 D202 1.33342 -0.00075 -0.00990 -0.00913 -0.01902 1.31440 D203 -0.79956 0.00042 -0.01224 -0.00736 -0.01957 -0.81913 D204 -0.00488 0.00036 0.00514 -0.00167 0.00346 -0.00141 D205 3.13209 0.00044 0.00271 0.00509 0.00780 3.13990 D206 3.14077 0.00018 0.00439 -0.00349 0.00087 -3.14155 D207 -0.00545 0.00026 0.00196 0.00327 0.00521 -0.00024 D208 -0.00050 -0.00041 -0.00676 0.00388 -0.00289 -0.00339 D209 -3.13848 -0.00046 -0.00489 -0.00140 -0.00628 3.13842 D210 -3.13553 -0.00019 -0.00019 -0.00039 -0.00060 -3.13613 D211 0.00968 -0.00024 0.00168 -0.00567 -0.00399 0.00569 Item Value Threshold Converged? Maximum Force 0.023353 0.002500 NO RMS Force 0.003152 0.001667 NO Maximum Displacement 0.381124 0.010000 NO RMS Displacement 0.080279 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H36N7O16P3S)] Deg. of freedom 246 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -12.186996 -1.744120 -1.890895 2 15 0 0.774129 4.071259 -0.623148 3 15 0 3.342415 3.137115 -0.950251 4 15 0 8.111130 -1.787004 0.245366 5 8 0 1.971767 3.079812 -0.033615 6 8 0 -0.409158 3.960420 0.405162 7 8 0 4.331485 2.137273 -0.215465 8 8 0 6.542443 -2.133584 0.260182 9 8 0 0.275784 3.290373 -1.929135 10 8 0 3.961488 4.564733 -0.622268 11 8 0 8.681113 -2.814905 1.341523 12 8 0 8.572568 -2.449138 -1.147863 13 8 0 -1.424640 0.594330 2.604121 14 8 0 4.532002 -3.529653 -0.904832 15 8 0 4.047109 -0.430864 0.868853 16 8 0 1.318770 5.439384 -0.820338 17 8 0 3.010482 2.811563 -2.365707 18 8 0 8.473273 -0.363761 0.437626 19 8 0 -3.542742 -0.705800 1.292442 20 8 0 -8.839125 -0.567164 1.376884 21 7 0 -4.931520 0.836760 2.192476 22 7 0 -8.297300 -1.177143 -0.745621 23 7 0 -2.262440 -2.972032 0.048011 24 7 0 2.187413 -1.776939 0.537030 25 7 0 0.068872 -1.162940 0.966281 26 7 0 -0.610035 -4.366849 -0.796471 27 7 0 1.748415 -3.892367 -0.629005 28 6 0 -2.170739 2.267833 0.901005 29 6 0 -2.518764 1.333659 2.125235 30 6 0 -10.642554 -0.819619 -1.476695 31 6 0 -0.753754 2.788020 1.214954 32 6 0 -9.574208 -1.821676 -1.021749 33 6 0 -6.142650 0.043683 1.999656 34 6 0 4.878130 1.002249 -0.926455 35 6 0 -6.667641 0.101334 0.559375 36 6 0 -2.172029 1.513999 -0.441979 37 6 0 -3.169751 3.437374 0.848305 38 6 0 3.651394 -1.761794 0.606832 39 6 0 5.210143 -0.085653 0.087446 40 6 0 4.339976 -2.167889 -0.716522 41 6 0 5.657552 -1.389532 -0.598223 42 6 0 -3.702020 0.392628 1.830103 43 6 0 -8.033228 -0.575946 0.452367 44 6 0 -0.960853 -3.231552 -0.149030 45 6 0 1.379975 -2.771712 0.017684 46 6 0 0.072346 -2.369721 0.292284 47 6 0 1.337859 -0.849485 1.100022 48 6 0 0.685158 -4.622950 -0.994680 49 1 0 -12.958126 -0.659151 -2.113440 50 1 0 1.063052 3.083259 -2.490601 51 1 0 3.238303 5.241305 -0.667202 52 1 0 8.744607 -2.388740 2.212419 53 1 0 9.422931 -2.080265 -1.439974 54 1 0 -1.161174 -0.106595 1.961001 55 1 0 3.628991 -3.927101 -0.944547 56 1 0 -5.002553 1.720974 2.675148 57 1 0 -7.609066 -1.123862 -1.482885 58 1 0 -2.931184 -3.645140 -0.295359 59 1 0 -2.588807 -2.126744 0.512788 60 1 0 -2.796406 1.996939 2.955526 61 1 0 -10.839024 -0.115545 -0.664903 62 1 0 -10.296719 -0.268993 -2.356880 63 1 0 -0.679260 3.138047 2.246872 64 1 0 -0.007294 2.011391 1.061945 65 1 0 -9.411894 -2.586244 -1.788464 66 1 0 -9.903870 -2.318443 -0.105590 67 1 0 -6.911662 0.408891 2.682449 68 1 0 -5.919159 -0.991670 2.271755 69 1 0 4.161937 0.661174 -1.678590 70 1 0 5.798229 1.320214 -1.427897 71 1 0 -6.786683 1.150476 0.255404 72 1 0 -5.937134 -0.351633 -0.119725 73 1 0 -3.152473 4.025957 1.774639 74 1 0 -1.522500 0.633443 -0.408787 75 1 0 -1.817872 2.167056 -1.244213 76 1 0 -3.179481 1.174921 -0.703572 77 1 0 -2.930286 4.113373 0.023133 78 1 0 -4.189778 3.069210 0.692794 79 1 0 3.973110 -2.433005 1.413533 80 1 0 5.981119 0.278971 0.769983 81 1 0 3.766314 -1.704451 -1.538704 82 1 0 6.130840 -1.235490 -1.572423 83 1 0 1.721434 0.036873 1.583386 84 1 0 0.907526 -5.547099 -1.523261 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0821975 0.0209144 0.0179108 808 basis functions, 1584 primitive gaussians, 808 cartesian basis functions 200 alpha electrons 200 beta electrons nuclear repulsion energy 7647.1230378853 Hartrees. NAtoms= 84 NActive= 84 NUniq= 84 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) (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) (A) (A) (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= 9.98D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -3831.30164397 A.U. after 12 cycles Convg = 0.3478D-08 -V/T = 2.0071 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.007762297 RMS 0.001069769 Step number 71 out of a maximum of 457 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 3.42D+00 RLast= 3.53D-01 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00197 0.00237 0.00258 0.00262 0.00281 Eigenvalues --- 0.00331 0.00350 0.00363 0.00473 0.00655 Eigenvalues --- 0.00682 0.00788 0.00839 0.01063 0.01159 Eigenvalues --- 0.01524 0.01681 0.01718 0.01891 0.01946 Eigenvalues --- 0.02036 0.02137 0.02168 0.02223 0.02245 Eigenvalues --- 0.02336 0.02412 0.02448 0.02476 0.02523 Eigenvalues --- 0.02640 0.02706 0.02798 0.02864 0.02918 Eigenvalues --- 0.02989 0.03084 0.03269 0.03377 0.03608 Eigenvalues --- 0.03721 0.04204 0.04395 0.04487 0.04503 Eigenvalues --- 0.04526 0.04582 0.04618 0.04919 0.05043 Eigenvalues --- 0.05091 0.05123 0.05190 0.05275 0.05344 Eigenvalues --- 0.05389 0.05407 0.05440 0.05480 0.05487 Eigenvalues --- 0.05507 0.05547 0.05569 0.05626 0.05668 Eigenvalues --- 0.05737 0.05774 0.05803 0.05820 0.05959 Eigenvalues --- 0.06086 0.06522 0.06670 0.06963 0.07368 Eigenvalues --- 0.07556 0.08704 0.09176 0.09308 0.09629 Eigenvalues --- 0.09779 0.09894 0.10573 0.10901 0.11773 Eigenvalues --- 0.12045 0.12284 0.12791 0.12974 0.12998 Eigenvalues --- 0.13280 0.13549 0.13778 0.13852 0.14112 Eigenvalues --- 0.14259 0.14516 0.15019 0.15501 0.15611 Eigenvalues --- 0.15663 0.15866 0.15880 0.15955 0.15984 Eigenvalues --- 0.15998 0.16004 0.16011 0.16026 0.16032 Eigenvalues --- 0.16061 0.16081 0.16115 0.16173 0.16203 Eigenvalues --- 0.16236 0.16398 0.16668 0.16809 0.17319 Eigenvalues --- 0.17680 0.17938 0.18249 0.18441 0.18970 Eigenvalues --- 0.19945 0.20358 0.20921 0.21164 0.21529 Eigenvalues --- 0.21781 0.21920 0.22010 0.22096 0.22220 Eigenvalues --- 0.22380 0.22445 0.22639 0.22970 0.23275 Eigenvalues --- 0.23677 0.24141 0.24750 0.24842 0.24890 Eigenvalues --- 0.24977 0.25097 0.25256 0.25356 0.25653 Eigenvalues --- 0.25798 0.26013 0.26102 0.26315 0.26443 Eigenvalues --- 0.26653 0.26931 0.27323 0.27805 0.27978 Eigenvalues --- 0.28128 0.28176 0.29062 0.30243 0.32894 Eigenvalues --- 0.33869 0.33959 0.34056 0.34129 0.34148 Eigenvalues --- 0.34223 0.34237 0.34296 0.34302 0.34340 Eigenvalues --- 0.34427 0.34444 0.34484 0.34490 0.34528 Eigenvalues --- 0.34567 0.34602 0.34639 0.34679 0.34905 Eigenvalues --- 0.35175 0.35432 0.35899 0.36834 0.37259 Eigenvalues --- 0.38427 0.38810 0.39671 0.40218 0.41349 Eigenvalues --- 0.41883 0.43595 0.43968 0.44318 0.45436 Eigenvalues --- 0.46803 0.47706 0.48290 0.49489 0.49838 Eigenvalues --- 0.50648 0.51160 0.51603 0.51980 0.52282 Eigenvalues --- 0.53136 0.53750 0.55414 0.55856 0.57506 Eigenvalues --- 0.58734 0.60923 0.61132 0.61532 0.62554 Eigenvalues --- 0.63990 0.65609 0.66012 0.68940 0.70070 Eigenvalues --- 0.71511 0.76639 0.76966 0.77383 0.78537 Eigenvalues --- 0.80452 0.89128 0.92199 0.93819 0.94375 Eigenvalues --- 0.96588 0.97654 0.98987 0.99389 1.00482 Eigenvalues --- 1.01065 1.01300 1.03120 1.51180 2.88216 Eigenvalues --- 12.767061000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.880 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 0.62526 0.37474 Cosine: 0.880 > 0.500 Length: 1.136 GDIIS step was calculated using 2 of the last 19 vectors. Iteration 1 RMS(Cart)= 0.04148594 RMS(Int)= 0.00039533 Iteration 2 RMS(Cart)= 0.00135879 RMS(Int)= 0.00002106 Iteration 3 RMS(Cart)= 0.00000106 RMS(Int)= 0.00002106 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002106 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.49040 -0.00004 -0.00001 -0.00011 -0.00012 3.49029 R2 2.55031 -0.00001 0.00001 0.00000 0.00001 2.55032 R3 3.14221 0.00007 0.00346 -0.01139 -0.00793 3.13428 R4 2.96986 0.00137 0.00118 0.00197 0.00314 2.97301 R5 3.02577 -0.00048 0.00002 0.00000 0.00002 3.02579 R6 2.80755 -0.00029 -0.00118 0.00062 -0.00056 2.80699 R7 3.11786 0.00141 -0.00490 0.00651 0.00162 3.11948 R8 2.99857 0.00146 -0.00074 0.00207 0.00134 2.99990 R9 3.00515 -0.00062 0.00148 -0.00248 -0.00100 3.00415 R10 2.81543 0.00011 0.00026 -0.00047 -0.00021 2.81522 R11 3.03601 0.00023 0.00050 -0.00096 -0.00046 3.03555 R12 3.03713 0.00039 0.00032 0.00017 0.00049 3.03762 R13 3.04266 0.00011 0.00018 0.00026 0.00044 3.04309 R14 2.79892 0.00014 0.00007 0.00024 0.00031 2.79923 R15 2.77026 -0.00115 -0.00052 -0.00130 -0.00183 2.76843 R16 2.73365 0.00157 -0.00043 0.00356 0.00314 2.73678 R17 2.72114 -0.00017 0.00022 -0.00104 -0.00082 2.72032 R18 1.86876 0.00009 0.00045 -0.00015 0.00030 1.86906 R19 1.87337 -0.00039 -0.00188 0.00182 -0.00006 1.87331 R20 1.83616 0.00010 0.00007 -0.00006 0.00001 1.83617 R21 1.83655 0.00009 0.00007 -0.00005 0.00002 1.83657 R22 2.65441 -0.00016 0.00073 -0.00187 -0.00114 2.65327 R23 1.86530 0.00005 -0.00048 -0.00086 -0.00133 1.86396 R24 2.62307 0.00008 -0.00014 0.00047 0.00034 2.62341 R25 1.86593 0.00013 -0.00005 0.00034 0.00029 1.86622 R26 2.67022 0.00184 -0.00015 0.00061 0.00046 2.67068 R27 2.72698 0.00116 -0.00026 -0.00017 -0.00039 2.72659 R28 2.33057 -0.00027 -0.00011 0.00024 0.00013 2.33070 R29 2.31773 0.00003 0.00002 -0.00000 0.00001 2.31775 R30 2.75990 0.00006 -0.00005 -0.00010 -0.00015 2.75975 R31 2.56351 -0.00018 -0.00016 -0.00001 -0.00017 2.56335 R32 1.90839 0.00004 0.00005 -0.00011 -0.00006 1.90833 R33 2.75289 0.00001 0.00006 -0.00023 -0.00017 2.75272 R34 2.58163 0.00003 -0.00010 0.00043 0.00033 2.58196 R35 1.90859 0.00003 -0.00001 0.00003 0.00002 1.90860 R36 2.53555 -0.00117 0.00073 0.00017 0.00089 2.53644 R37 1.90684 0.00024 0.00012 -0.00025 -0.00014 1.90671 R38 1.92441 0.00011 -0.00090 -0.00057 -0.00147 1.92294 R39 2.76981 -0.00028 -0.00072 0.00078 0.00006 2.76987 R40 2.61251 -0.00081 -0.00000 -0.00026 -0.00026 2.61225 R41 2.60404 -0.00033 0.00046 0.00046 0.00093 2.60496 R42 2.61207 0.00151 0.00040 -0.00100 -0.00061 2.61146 R43 2.48301 0.00142 -0.00011 0.00030 0.00019 2.48320 R44 2.55718 0.00023 -0.00028 -0.00074 -0.00103 2.55615 R45 2.52291 -0.00075 -0.00002 0.00056 0.00054 2.52345 R46 2.54224 0.00007 -0.00013 0.00022 0.00009 2.54233 R47 2.53392 -0.00043 0.00005 -0.00037 -0.00032 2.53360 R48 2.98346 -0.00057 -0.00078 -0.00136 -0.00214 2.98132 R49 2.91349 0.00059 -0.00025 0.00101 0.00076 2.91425 R50 2.91035 -0.00015 -0.00008 -0.00077 -0.00085 2.90949 R51 2.90835 0.00029 0.00026 0.00006 0.00031 2.90867 R52 2.91088 -0.00014 0.00063 -0.00068 -0.00004 2.91083 R53 2.07561 0.00018 0.00021 0.00071 0.00092 2.07653 R54 2.89841 0.00004 0.00002 0.00011 0.00012 2.89854 R55 2.06433 0.00002 0.00001 0.00002 0.00003 2.06436 R56 2.06795 -0.00002 -0.00001 -0.00006 -0.00007 2.06788 R57 2.06398 -0.00001 0.00014 0.00018 0.00031 2.06429 R58 2.05604 0.00014 -0.00001 0.00039 0.00038 2.05642 R59 2.06902 0.00005 -0.00000 0.00011 0.00011 2.06914 R60 2.06560 -0.00003 -0.00002 -0.00006 -0.00009 2.06552 R61 2.89896 0.00025 0.00011 0.00048 0.00059 2.89955 R62 2.06228 -0.00004 -0.00006 0.00019 0.00013 2.06241 R63 2.06659 0.00007 0.00015 -0.00017 -0.00002 2.06656 R64 2.87944 0.00055 -0.00018 -0.00181 -0.00199 2.87744 R65 2.06575 -0.00012 0.00021 -0.00076 -0.00055 2.06520 R66 2.06934 -0.00011 -0.00018 -0.00021 -0.00040 2.06894 R67 2.88763 0.00015 0.00003 -0.00003 -0.00001 2.88762 R68 2.07635 -0.00002 0.00010 -0.00037 -0.00026 2.07609 R69 2.07009 -0.00011 -0.00005 -0.00009 -0.00014 2.06994 R70 2.06868 -0.00021 0.00004 -0.00036 -0.00032 2.06836 R71 2.06620 0.00000 0.00008 -0.00040 -0.00031 2.06588 R72 2.06868 -0.00003 0.00005 0.00004 0.00009 2.06877 R73 2.07425 -0.00000 0.00009 0.00026 0.00035 2.07460 R74 2.06597 -0.00006 -0.00010 0.00007 -0.00003 2.06594 R75 2.07025 0.00006 -0.00006 0.00003 -0.00003 2.07023 R76 2.92164 -0.00035 -0.00065 0.00144 0.00076 2.92240 R77 2.07422 0.00000 0.00038 -0.00036 0.00003 2.07425 R78 2.90945 -0.00004 0.00076 0.00237 0.00316 2.91261 R79 2.06423 -0.00005 0.00025 -0.00004 0.00021 2.06444 R80 2.90049 -0.00139 0.00116 -0.00011 0.00103 2.90152 R81 2.08714 -0.00014 -0.00007 -0.00027 -0.00034 2.08680 R82 2.06733 0.00002 0.00004 -0.00001 0.00003 2.06736 R83 2.67582 0.00085 -0.00055 -0.00046 -0.00101 2.67481 R84 2.63676 -0.00051 0.00025 -0.00012 0.00013 2.63688 R85 2.04090 -0.00026 0.00005 -0.00071 -0.00066 2.04025 R86 2.05528 0.00006 0.00006 -0.00018 -0.00012 2.05516 A1 1.68340 -0.00005 0.00000 -0.00016 -0.00015 1.68324 A2 1.84239 0.00270 -0.00189 0.00024 -0.00165 1.84074 A3 1.79524 0.00144 -0.00133 0.00382 0.00249 1.79773 A4 1.90931 -0.00213 0.00192 -0.00081 0.00110 1.91041 A5 1.83895 0.00132 -0.00042 -0.00013 -0.00054 1.83841 A6 2.01286 -0.00275 -0.00004 -0.00217 -0.00221 2.01065 A7 2.04311 0.00019 0.00126 -0.00023 0.00103 2.04413 A8 1.81179 0.00549 -0.00311 0.00551 0.00239 1.81418 A9 1.81316 -0.00272 0.00229 -0.00321 -0.00092 1.81224 A10 1.91256 0.00023 0.00147 0.00087 0.00234 1.91490 A11 1.80031 -0.00368 -0.00082 0.00170 0.00088 1.80119 A12 2.02765 0.00078 0.00186 -0.00302 -0.00116 2.02649 A13 2.07013 0.00023 -0.00190 -0.00104 -0.00294 2.06719 A14 1.77422 0.00000 -0.00010 0.00036 0.00026 1.77448 A15 1.77123 0.00000 0.00030 0.00037 0.00067 1.77190 A16 2.03179 0.00009 0.00004 -0.00041 -0.00037 2.03141 A17 1.79827 0.00002 -0.00021 0.00063 0.00042 1.79869 A18 2.02565 -0.00004 0.00009 -0.00039 -0.00029 2.02535 A19 2.02352 -0.00006 -0.00012 -0.00033 -0.00045 2.02307 A20 1.96132 -0.00270 0.00439 0.00824 0.01263 1.97395 A21 2.20785 0.00776 -0.00385 0.00414 0.00029 2.20815 A22 2.09711 0.00337 0.00116 -0.00579 -0.00462 2.09248 A23 2.07494 -0.00022 -0.00136 -0.00016 -0.00152 2.07342 A24 1.89385 -0.00009 -0.00030 0.00420 0.00390 1.89775 A25 1.89583 -0.00026 0.00072 0.00181 0.00254 1.89837 A26 1.93261 -0.00001 -0.00009 -0.00046 -0.00056 1.93206 A27 1.93345 0.00003 -0.00026 -0.00008 -0.00034 1.93311 A28 1.93857 -0.00170 -0.00231 0.00152 -0.00078 1.93779 A29 1.84817 -0.00000 0.00015 -0.00227 -0.00212 1.84605 A30 1.92903 -0.00044 -0.00002 0.00151 0.00176 1.93079 A31 2.13951 0.00021 -0.00075 0.00143 0.00065 2.14017 A32 2.07171 -0.00017 0.00028 -0.00066 -0.00039 2.07132 A33 2.06927 -0.00004 0.00051 -0.00006 0.00043 2.06970 A34 2.12982 0.00013 -0.00016 0.00051 0.00034 2.13016 A35 2.07405 -0.00006 0.00016 -0.00036 -0.00021 2.07384 A36 2.07738 -0.00008 0.00002 -0.00051 -0.00049 2.07689 A37 2.05320 -0.00010 0.00152 0.00104 0.00246 2.05566 A38 2.13941 0.00027 -0.00131 -0.00228 -0.00369 2.13571 A39 2.09048 -0.00016 -0.00018 0.00154 0.00125 2.09174 A40 2.22520 -0.00392 0.00133 -0.00220 -0.00089 2.22431 A41 2.20108 0.00346 -0.00087 0.00109 0.00020 2.20127 A42 1.85219 0.00043 -0.00018 -0.00026 -0.00046 1.85174 A43 1.82914 -0.00036 -0.00057 -0.00081 -0.00138 1.82776 A44 2.07542 0.00013 -0.00048 -0.00039 -0.00087 2.07455 A45 1.94743 0.00026 0.00029 0.00045 0.00074 1.94818 A46 1.81764 0.00075 0.00111 -0.00115 -0.00003 1.81761 A47 1.96750 -0.00028 -0.00117 -0.00214 -0.00331 1.96418 A48 1.91040 -0.00011 0.00074 0.00259 0.00333 1.91373 A49 1.92143 0.00068 -0.00045 0.00106 0.00061 1.92203 A50 1.92534 -0.00123 -0.00042 -0.00119 -0.00161 1.92373 A51 1.91937 0.00016 0.00021 0.00073 0.00093 1.92030 A52 1.98679 -0.00035 -0.00037 -0.00749 -0.00786 1.97893 A53 1.91996 -0.00027 -0.00223 0.00079 -0.00144 1.91853 A54 1.83074 0.00078 0.00135 0.00476 0.00612 1.83686 A55 1.96302 0.00080 0.00076 0.00362 0.00437 1.96739 A56 1.85936 -0.00009 0.00094 0.00043 0.00137 1.86073 A57 1.89608 -0.00091 -0.00028 -0.00187 -0.00216 1.89393 A58 1.89857 0.00001 0.00018 -0.00044 -0.00026 1.89832 A59 1.91651 -0.00004 -0.00015 0.00022 0.00007 1.91657 A60 1.91318 0.00002 0.00012 -0.00020 -0.00008 1.91310 A61 1.90280 0.00009 -0.00008 0.00072 0.00065 1.90344 A62 1.92536 -0.00007 -0.00007 -0.00029 -0.00035 1.92501 A63 1.90737 -0.00001 -0.00001 -0.00001 -0.00002 1.90735 A64 1.95346 -0.00486 -0.00025 -0.00281 -0.00306 1.95040 A65 1.82303 0.00196 0.00102 0.00059 0.00161 1.82464 A66 1.90912 0.00126 -0.00002 0.00167 0.00166 1.91078 A67 1.94250 -0.00090 -0.00008 -0.00150 -0.00157 1.94093 A68 1.94022 0.00287 -0.00094 0.00078 -0.00016 1.94006 A69 1.89108 -0.00027 0.00040 0.00140 0.00180 1.89288 A70 1.95812 0.00002 -0.00011 0.00037 0.00026 1.95838 A71 1.88783 -0.00002 -0.00007 -0.00003 -0.00010 1.88773 A72 1.88238 -0.00001 0.00009 -0.00017 -0.00009 1.88229 A73 1.93026 -0.00003 0.00021 -0.00063 -0.00042 1.92984 A74 1.91289 0.00004 -0.00008 0.00041 0.00033 1.91321 A75 1.89050 -0.00000 -0.00003 0.00006 0.00002 1.89052 A76 1.96854 0.00043 0.00052 0.00114 0.00166 1.97021 A77 1.89656 -0.00008 0.00015 -0.00100 -0.00085 1.89571 A78 1.88787 -0.00013 -0.00052 0.00040 -0.00012 1.88775 A79 1.91101 -0.00020 -0.00061 0.00028 -0.00032 1.91068 A80 1.91678 -0.00016 -0.00007 -0.00041 -0.00048 1.91630 A81 1.88091 0.00013 0.00055 -0.00050 0.00005 1.88095 A82 1.89177 0.00210 -0.00143 0.00074 -0.00068 1.89109 A83 1.91283 0.00068 -0.00035 0.00027 -0.00008 1.91275 A84 1.89099 -0.00229 0.00084 -0.00223 -0.00139 1.88961 A85 1.95824 0.00106 -0.00129 -0.00016 -0.00144 1.95680 A86 1.90597 -0.00187 0.00129 0.00016 0.00145 1.90742 A87 1.90289 0.00019 0.00099 0.00111 0.00210 1.90499 A88 1.93363 -0.00010 -0.00019 -0.00097 -0.00116 1.93247 A89 1.90996 0.00001 -0.00006 0.00011 0.00004 1.91000 A90 1.91588 -0.00004 0.00037 -0.00100 -0.00063 1.91526 A91 1.88285 0.00001 -0.00055 -0.00019 -0.00074 1.88211 A92 1.94901 0.00007 0.00060 0.00046 0.00107 1.95008 A93 1.87085 0.00005 -0.00020 0.00169 0.00149 1.87234 A94 1.94635 -0.00008 -0.00040 -0.00115 -0.00156 1.94479 A95 1.92537 -0.00009 0.00019 0.00093 0.00112 1.92649 A96 1.93988 -0.00009 -0.00002 -0.00091 -0.00093 1.93895 A97 1.88651 0.00008 -0.00039 0.00044 0.00005 1.88657 A98 1.87984 0.00016 0.00040 0.00074 0.00114 1.88098 A99 1.88364 0.00004 0.00023 0.00002 0.00024 1.88388 A100 1.94805 0.00015 -0.00009 0.00072 0.00062 1.94868 A101 1.93216 -0.00011 -0.00052 0.00018 -0.00034 1.93182 A102 1.93249 0.00003 0.00048 0.00020 0.00068 1.93317 A103 1.87755 -0.00001 -0.00014 -0.00047 -0.00061 1.87694 A104 1.89089 -0.00006 0.00024 -0.00030 -0.00007 1.89082 A105 1.88031 0.00001 0.00003 -0.00039 -0.00035 1.87996 A106 1.87369 0.00283 -0.00085 0.00274 0.00185 1.87554 A107 1.85605 0.00014 -0.00144 0.00174 0.00037 1.85641 A108 1.93651 -0.00075 0.00061 -0.00263 -0.00203 1.93448 A109 1.98381 -0.00219 0.00152 -0.00090 0.00059 1.98440 A110 1.89804 -0.00027 0.00056 -0.00015 0.00043 1.89847 A111 1.91550 0.00028 -0.00043 -0.00080 -0.00124 1.91426 A112 1.93424 0.00189 -0.00351 0.00479 0.00123 1.93547 A113 1.84707 -0.00077 0.00191 -0.00130 0.00073 1.84779 A114 1.88635 0.00037 0.00116 -0.00157 -0.00044 1.88591 A115 1.95157 -0.00007 0.00160 -0.00084 0.00070 1.95227 A116 1.90841 -0.00106 -0.00008 0.00001 -0.00004 1.90837 A117 1.93463 -0.00030 -0.00108 -0.00109 -0.00220 1.93243 A118 2.02130 0.00003 0.00029 -0.00085 -0.00059 2.02071 A119 1.97056 -0.00054 -0.00041 -0.00076 -0.00120 1.96936 A120 1.96331 -0.00003 0.00076 -0.00130 -0.00053 1.96279 A121 1.75499 -0.00017 0.00079 0.00082 0.00167 1.75666 A122 1.87092 0.00011 -0.00088 0.00097 0.00009 1.87101 A123 1.86550 0.00067 -0.00066 0.00158 0.00091 1.86641 A124 1.92911 -0.00029 0.00011 -0.00074 -0.00065 1.92846 A125 1.88750 -0.00107 0.00070 -0.00002 0.00065 1.88815 A126 1.91533 0.00031 -0.00068 0.00098 0.00032 1.91565 A127 1.78681 0.00140 0.00202 0.00152 0.00365 1.79046 A128 1.98565 -0.00045 -0.00065 -0.00089 -0.00159 1.98407 A129 1.95428 0.00011 -0.00129 -0.00084 -0.00217 1.95211 A130 2.12364 -0.00054 0.00103 0.00048 0.00151 2.12515 A131 2.12755 0.00079 -0.00225 0.00059 -0.00167 2.12588 A132 2.03200 -0.00024 0.00122 -0.00107 0.00015 2.03215 A133 2.13785 -0.00006 -0.00003 -0.00031 -0.00035 2.13750 A134 2.13087 -0.00007 -0.00051 0.00085 0.00034 2.13121 A135 2.01441 0.00013 0.00054 -0.00053 0.00001 2.01442 A136 2.07604 -0.00124 -0.00053 0.00105 0.00052 2.07656 A137 2.14639 0.00084 -0.00021 -0.00173 -0.00194 2.14445 A138 2.06075 0.00040 0.00074 0.00068 0.00142 2.06217 A139 2.23958 -0.00128 0.00044 0.00089 0.00132 2.24090 A140 1.84015 0.00067 -0.00014 -0.00040 -0.00054 1.83961 A141 2.20342 0.00061 -0.00029 -0.00048 -0.00077 2.20265 A142 2.32063 0.00150 -0.00017 -0.00105 -0.00122 2.31941 A143 1.92820 -0.00042 0.00041 0.00108 0.00149 1.92969 A144 2.03435 -0.00108 -0.00024 -0.00003 -0.00027 2.03408 A145 1.97498 -0.00033 0.00051 0.00035 0.00086 1.97584 A146 2.11328 0.00011 -0.00025 0.00095 0.00070 2.11398 A147 2.19487 0.00022 -0.00025 -0.00128 -0.00154 2.19333 A148 2.24498 -0.00032 -0.00004 -0.00021 -0.00025 2.24473 A149 2.01917 0.00015 0.00006 -0.00016 -0.00009 2.01907 A150 2.01903 0.00017 -0.00003 0.00037 0.00034 2.01937 D1 3.04066 0.00005 -0.00123 0.00118 -0.00005 3.04061 D2 0.95963 -0.00004 -0.00116 0.00044 -0.00073 0.95890 D3 -1.13596 -0.00002 -0.00113 0.00044 -0.00069 -1.13665 D4 -3.08393 0.00343 -0.01272 -0.00959 -0.02231 -3.10625 D5 1.27549 0.00050 -0.01112 -0.01098 -0.02209 1.25339 D6 -0.90804 0.00054 -0.01283 -0.01254 -0.02537 -0.93341 D7 -0.54306 -0.00409 -0.01526 0.00250 -0.01276 -0.55583 D8 1.34936 -0.00095 -0.01761 0.00676 -0.01085 1.33851 D9 -2.65276 -0.00167 -0.01630 0.00467 -0.01163 -2.66439 D10 -0.90968 0.00212 0.00217 0.00860 0.01077 -0.89891 D11 -2.83601 -0.00183 0.00487 0.00694 0.01181 -2.82420 D12 1.18372 0.00060 0.00431 0.01021 0.01452 1.19825 D13 3.13933 -0.00411 0.01827 0.00434 0.02261 -3.12125 D14 1.26164 -0.00106 0.01946 0.00172 0.02116 1.28281 D15 -0.96708 0.00026 0.01941 0.00453 0.02395 -0.94313 D16 2.12213 0.00476 0.02658 -0.01591 0.01067 2.13280 D17 -2.27379 0.00238 0.02778 -0.01701 0.01076 -2.26303 D18 0.02152 0.00010 0.02590 -0.01920 0.00670 0.02822 D19 -0.81077 0.00144 -0.03010 0.02558 -0.00452 -0.81530 D20 -2.69701 -0.00237 -0.02720 0.02010 -0.00710 -2.70411 D21 1.31638 -0.00028 -0.02756 0.02349 -0.00406 1.31232 D22 3.12444 -0.00003 -0.00220 -0.00330 -0.00550 3.11894 D23 -1.30741 -0.00001 -0.00236 -0.00244 -0.00480 -1.31221 D24 0.90599 -0.00004 -0.00226 -0.00282 -0.00509 0.90091 D25 -1.65676 -0.00023 0.00173 -0.00988 -0.00814 -1.66491 D26 2.79632 -0.00023 0.00150 -0.01055 -0.00905 2.78727 D27 0.56567 -0.00014 0.00176 -0.01037 -0.00861 0.55706 D28 2.81689 -0.00007 -0.00092 -0.00590 -0.00682 2.81008 D29 -1.63389 -0.00006 -0.00100 -0.00523 -0.00623 -1.64012 D30 0.59810 -0.00014 -0.00112 -0.00545 -0.00657 0.59152 D31 -2.07528 -0.00361 -0.00567 0.01001 0.00434 -2.07095 D32 2.10418 -0.00113 -0.00608 0.01295 0.00687 2.11106 D33 0.08297 -0.00239 -0.00706 0.01027 0.00320 0.08617 D34 -2.68193 -0.00376 0.00012 0.00895 0.00906 -2.67287 D35 -0.53951 -0.00069 -0.00258 0.00939 0.00681 -0.53270 D36 1.53498 -0.00142 -0.00110 0.00958 0.00848 1.54347 D37 -1.49236 0.00055 0.00370 -0.00012 0.00363 -1.48873 D38 2.84792 -0.00039 0.00089 -0.00153 -0.00070 2.84723 D39 0.71153 -0.00002 0.00245 -0.00109 0.00136 0.71289 D40 -1.22516 -0.00027 -0.02132 -0.04403 -0.06536 -1.29051 D41 0.99611 0.00031 -0.02243 -0.04443 -0.06685 0.92926 D42 3.03228 -0.00047 -0.02310 -0.04366 -0.06675 2.96553 D43 1.10821 0.00016 0.00194 0.00393 0.00585 1.11406 D44 3.11822 -0.00044 0.00286 0.00386 0.00675 3.12497 D45 -1.05177 0.00002 0.00226 0.00440 0.00666 -1.04510 D46 -2.43023 0.00076 -0.01938 0.00933 -0.01006 -2.44030 D47 -0.30100 -0.00022 -0.01884 0.01070 -0.00817 -0.30916 D48 1.78118 -0.00021 -0.01989 0.00933 -0.01056 1.77062 D49 1.99896 0.00108 0.02497 -0.00695 0.01802 2.01697 D50 -0.11999 0.00057 0.02384 -0.00783 0.01602 -0.10398 D51 -2.19334 0.00114 0.02351 -0.00507 0.01842 -2.17492 D52 -1.39360 0.00001 -0.00206 0.00840 0.00634 -1.38726 D53 2.76730 0.00005 -0.00174 0.00799 0.00626 2.77355 D54 0.72990 0.00001 -0.00218 0.00890 0.00672 0.73663 D55 1.82805 0.00003 -0.00268 -0.00203 -0.00471 1.82334 D56 -0.29424 0.00006 -0.00235 -0.00244 -0.00479 -0.29903 D57 -2.33163 0.00002 -0.00279 -0.00153 -0.00433 -2.33596 D58 0.02218 0.00009 0.00142 -0.00652 -0.00511 0.01707 D59 -3.12024 0.00014 0.00224 -0.00261 -0.00037 -3.12062 D60 3.08382 0.00007 0.00202 0.00387 0.00589 3.08971 D61 -0.05860 0.00011 0.00285 0.00778 0.01063 -0.04797 D62 1.45194 0.00005 -0.00179 0.00387 0.00208 1.45402 D63 -2.69749 0.00001 -0.00164 0.00329 0.00165 -2.69585 D64 -0.65638 0.00000 -0.00167 0.00325 0.00158 -0.65480 D65 -1.62198 0.00010 -0.00207 0.01012 0.00805 -1.61393 D66 0.51178 0.00006 -0.00193 0.00954 0.00762 0.51939 D67 2.55289 0.00004 -0.00196 0.00950 0.00754 2.56044 D68 0.02928 0.00006 -0.00025 0.00360 0.00335 0.03262 D69 -3.10079 0.00008 0.00002 0.00272 0.00274 -3.09805 D70 3.10307 0.00001 0.00004 -0.00266 -0.00262 3.10045 D71 -0.02699 0.00003 0.00031 -0.00354 -0.00323 -0.03022 D72 0.00516 0.00005 -0.00089 0.01278 0.01189 0.01706 D73 -3.13496 0.00019 0.00009 0.01330 0.01339 -3.12157 D74 -3.12136 -0.00047 -0.00597 -0.01053 -0.01651 -3.13787 D75 0.02171 -0.00033 -0.00500 -0.01001 -0.01501 0.00670 D76 2.86942 -0.00007 -0.01019 0.00872 -0.00144 2.86798 D77 0.82195 -0.00083 -0.00873 0.00530 -0.00345 0.81850 D78 -1.31734 0.00050 -0.00964 0.00707 -0.00257 -1.31991 D79 -0.39115 -0.00042 -0.00653 -0.00858 -0.01508 -0.40623 D80 -2.43862 -0.00119 -0.00507 -0.01200 -0.01709 -2.45571 D81 1.70527 0.00015 -0.00598 -0.01023 -0.01621 1.68906 D82 -0.09898 -0.00016 0.00258 -0.01201 -0.00943 -0.10841 D83 3.05172 -0.00019 0.00171 -0.01202 -0.01031 3.04141 D84 -3.14058 -0.00010 -0.00044 0.00242 0.00198 -3.13861 D85 0.01011 -0.00013 -0.00131 0.00241 0.00110 0.01121 D86 -3.05781 0.00078 -0.00194 0.01107 0.00913 -3.04868 D87 0.09433 0.00042 -0.00272 0.00982 0.00710 0.10143 D88 -0.01441 0.00018 0.00118 -0.00334 -0.00217 -0.01658 D89 3.13773 -0.00018 0.00040 -0.00459 -0.00419 3.13354 D90 3.13627 -0.00001 -0.00194 0.00250 0.00056 3.13683 D91 -0.00505 0.00004 -0.00038 -0.00105 -0.00144 -0.00649 D92 0.01202 -0.00014 -0.00050 0.00271 0.00222 0.01423 D93 -3.14071 0.00024 0.00033 0.00405 0.00437 -3.13634 D94 3.13910 0.00020 0.00225 0.00000 0.00226 3.14136 D95 -0.00389 0.00007 0.00132 -0.00049 0.00082 -0.00306 D96 0.00360 0.00003 -0.00002 -0.00240 -0.00243 0.00118 D97 -3.13779 0.00000 0.00077 -0.00002 0.00075 -3.13705 D98 -3.13675 -0.00003 -0.00133 0.00131 -0.00002 -3.13677 D99 -0.00604 0.00000 -0.00028 0.00131 0.00103 -0.00500 D100 0.00128 -0.00007 -0.00052 0.00199 0.00147 0.00274 D101 -3.14051 -0.00004 -0.00132 -0.00039 -0.00171 3.14096 D102 -0.64935 -0.00185 -0.00653 -0.01716 -0.02369 -0.67304 D103 -2.84811 -0.00186 -0.00381 -0.01507 -0.01887 -2.86698 D104 1.35958 -0.00115 -0.00449 -0.01511 -0.01960 1.33997 D105 1.43308 -0.00071 -0.00699 -0.01772 -0.02471 1.40837 D106 -0.76567 -0.00073 -0.00427 -0.01563 -0.01989 -0.78556 D107 -2.84117 -0.00001 -0.00496 -0.01567 -0.02062 -2.86180 D108 -2.70799 -0.00077 -0.00700 -0.01639 -0.02339 -2.73137 D109 1.37644 -0.00078 -0.00427 -0.01430 -0.01857 1.35787 D110 -0.69906 -0.00007 -0.00496 -0.01433 -0.01930 -0.71836 D111 -2.85219 0.00061 -0.00448 -0.01698 -0.02147 -2.87365 D112 -0.81948 -0.00061 -0.00342 -0.01899 -0.02240 -0.84189 D113 1.29033 0.00038 -0.00361 -0.01770 -0.02130 1.26903 D114 1.31753 0.00015 -0.00351 -0.01433 -0.01784 1.29969 D115 -2.93295 -0.00107 -0.00245 -0.01634 -0.01878 -2.95174 D116 -0.82314 -0.00007 -0.00264 -0.01505 -0.01768 -0.84082 D117 -0.80386 0.00031 -0.00320 -0.01515 -0.01836 -0.82222 D118 1.22884 -0.00091 -0.00214 -0.01716 -0.01930 1.20954 D119 -2.94453 0.00009 -0.00233 -0.01587 -0.01820 -2.96273 D120 -0.93375 -0.00051 0.00280 -0.00343 -0.00062 -0.93438 D121 -3.03030 -0.00049 0.00343 -0.00385 -0.00042 -3.03072 D122 1.16416 -0.00043 0.00303 -0.00389 -0.00086 1.16330 D123 1.08740 0.00069 0.00319 -0.00548 -0.00228 1.08512 D124 -1.00915 0.00071 0.00382 -0.00590 -0.00208 -1.01123 D125 -3.09787 0.00077 0.00342 -0.00594 -0.00252 -3.10039 D126 -3.07084 -0.00030 0.00252 -0.00580 -0.00328 -3.07412 D127 1.11580 -0.00028 0.00314 -0.00622 -0.00308 1.11272 D128 -0.97293 -0.00022 0.00274 -0.00626 -0.00352 -0.97645 D129 1.02323 0.00015 -0.00357 -0.00961 -0.01318 1.01005 D130 3.11416 0.00017 -0.00416 -0.00961 -0.01377 3.10039 D131 -1.08482 0.00012 -0.00414 -0.00984 -0.01399 -1.09881 D132 -0.96685 -0.00001 -0.00510 -0.00903 -0.01413 -0.98098 D133 1.12407 0.00000 -0.00569 -0.00903 -0.01471 1.10936 D134 -3.07491 -0.00004 -0.00567 -0.00927 -0.01493 -3.08984 D135 -3.08946 -0.00016 -0.00440 -0.01006 -0.01446 -3.10392 D136 -0.99854 -0.00015 -0.00499 -0.01005 -0.01504 -1.01358 D137 1.08567 -0.00019 -0.00497 -0.01029 -0.01526 1.07041 D138 -0.71659 0.00022 0.01024 0.02668 0.03692 -0.67967 D139 2.42583 0.00017 0.00942 0.02276 0.03218 2.45801 D140 1.51786 0.00016 0.00854 0.02014 0.02868 1.54654 D141 -1.62291 0.00011 0.00772 0.01622 0.02394 -1.59897 D142 -2.71144 -0.00006 0.00997 0.02162 0.03159 -2.67985 D143 0.43098 -0.00011 0.00915 0.01770 0.02685 0.45783 D144 3.08647 -0.00003 -0.00025 0.00091 0.00066 3.08713 D145 0.97702 0.00000 -0.00023 0.00115 0.00091 0.97793 D146 -1.10611 -0.00000 -0.00027 0.00120 0.00094 -1.10517 D147 -1.10713 -0.00002 -0.00036 0.00134 0.00097 -1.10616 D148 3.06660 0.00001 -0.00035 0.00157 0.00122 3.06782 D149 0.98347 0.00001 -0.00038 0.00163 0.00125 0.98472 D150 0.98742 -0.00002 -0.00047 0.00161 0.00114 0.98856 D151 -1.12203 0.00002 -0.00045 0.00184 0.00138 -1.12065 D152 3.07803 0.00001 -0.00049 0.00190 0.00141 3.07944 D153 -3.00215 0.00002 0.00023 0.00741 0.00764 -2.99451 D154 -0.92822 -0.00001 -0.00061 0.00665 0.00605 -0.92218 D155 1.12044 0.00003 -0.00067 0.00818 0.00751 1.12795 D156 -0.88806 0.00007 0.00034 0.00710 0.00744 -0.88063 D157 1.18586 0.00003 -0.00050 0.00634 0.00584 1.19171 D158 -3.04866 0.00007 -0.00056 0.00787 0.00731 -3.04135 D159 1.17396 0.00001 0.00060 0.00642 0.00702 1.18098 D160 -3.03530 -0.00003 -0.00024 0.00566 0.00542 -3.02987 D161 -0.98664 0.00002 -0.00030 0.00719 0.00689 -0.97974 D162 0.97849 0.00325 -0.00400 0.02400 0.01994 0.99843 D163 3.03473 0.00348 -0.00288 0.02495 0.02212 3.05684 D164 -1.09916 0.00230 -0.00323 0.02299 0.01976 -1.07940 D165 -1.13615 0.00031 -0.00179 0.02326 0.02142 -1.11473 D166 0.92009 0.00053 -0.00068 0.02421 0.02359 0.94368 D167 3.06939 -0.00065 -0.00103 0.02225 0.02123 3.09063 D168 3.03523 0.00066 -0.00308 0.02185 0.01871 3.05394 D169 -1.19172 0.00089 -0.00197 0.02280 0.02088 -1.17084 D170 0.95758 -0.00029 -0.00232 0.02084 0.01853 0.97611 D171 0.55988 0.00013 -0.00021 0.03118 0.03097 0.59084 D172 -2.59320 0.00011 -0.00048 0.03204 0.03157 -2.56163 D173 -1.53036 0.00016 0.00032 0.03173 0.03206 -1.49831 D174 1.59975 0.00014 0.00005 0.03260 0.03266 1.63241 D175 2.70135 0.00005 0.00056 0.02953 0.03008 2.73144 D176 -0.45172 0.00004 0.00029 0.03039 0.03068 -0.42104 D177 2.71925 -0.00088 0.00598 -0.00982 -0.00383 2.71542 D178 0.58998 -0.00011 0.00579 -0.00901 -0.00319 0.58679 D179 -1.35653 -0.00081 0.00648 -0.01138 -0.00490 -1.36143 D180 -1.50625 0.00146 0.00484 -0.00583 -0.00098 -1.50723 D181 2.64767 0.00222 0.00466 -0.00502 -0.00035 2.64732 D182 0.70116 0.00153 0.00535 -0.00739 -0.00205 0.69911 D183 0.62340 -0.00022 0.00632 -0.00725 -0.00094 0.62246 D184 -1.50586 0.00055 0.00614 -0.00644 -0.00030 -1.50617 D185 2.83081 -0.00015 0.00682 -0.00882 -0.00201 2.82880 D186 -1.51884 0.00035 -0.02106 0.00164 -0.01944 -1.53828 D187 0.48831 -0.00028 -0.01916 0.00209 -0.01708 0.47123 D188 2.60035 0.00051 -0.01977 0.00159 -0.01818 2.58217 D189 2.65661 -0.00143 -0.01891 -0.00289 -0.02181 2.63480 D190 -1.61942 -0.00206 -0.01701 -0.00244 -0.01944 -1.63887 D191 0.49262 -0.00126 -0.01761 -0.00294 -0.02055 0.47207 D192 0.52224 0.00020 -0.01916 -0.00153 -0.02068 0.50156 D193 2.52939 -0.00043 -0.01725 -0.00108 -0.01831 2.51108 D194 -1.64176 0.00036 -0.01786 -0.00158 -0.01942 -1.66117 D195 -0.76365 0.00017 0.00874 0.00473 0.01347 -0.75017 D196 -2.80092 0.00027 0.00736 0.00484 0.01219 -2.78873 D197 1.34873 -0.00010 0.00756 0.00541 0.01296 1.36169 D198 1.40098 -0.00019 0.00938 0.00385 0.01321 1.41419 D199 -0.63629 -0.00009 0.00799 0.00396 0.01193 -0.62437 D200 -2.76982 -0.00046 0.00820 0.00453 0.01270 -2.75713 D201 -2.93151 0.00008 0.00852 0.00575 0.01428 -2.91724 D202 1.31440 0.00018 0.00713 0.00586 0.01299 1.32739 D203 -0.81913 -0.00020 0.00733 0.00643 0.01376 -0.80537 D204 -0.00141 -0.00021 -0.00130 -0.00103 -0.00232 -0.00374 D205 3.13990 -0.00026 -0.00292 0.00270 -0.00023 3.13967 D206 -3.14155 -0.00008 -0.00033 -0.00051 -0.00083 3.14081 D207 -0.00024 -0.00012 -0.00195 0.00321 0.00126 0.00102 D208 -0.00339 0.00007 0.00108 -0.00091 0.00018 -0.00321 D209 3.13842 0.00010 0.00235 -0.00381 -0.00146 3.13696 D210 -3.13613 0.00005 0.00022 -0.00092 -0.00069 -3.13682 D211 0.00569 0.00009 0.00150 -0.00383 -0.00233 0.00335 Item Value Threshold Converged? Maximum Force 0.007762 0.002500 NO RMS Force 0.001070 0.001667 YES Maximum Displacement 0.201224 0.010000 NO RMS Displacement 0.041740 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H36N7O16P3S)] Deg. of freedom 246 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -12.179313 -1.714124 -1.874503 2 15 0 0.776783 4.092000 -0.626737 3 15 0 3.351391 3.148693 -0.951960 4 15 0 8.092509 -1.758018 0.268898 5 8 0 1.984138 3.125654 -0.027249 6 8 0 -0.403908 3.978086 0.406751 7 8 0 4.332181 2.145072 -0.209739 8 8 0 6.528729 -2.125200 0.279061 9 8 0 0.284023 3.290801 -1.922517 10 8 0 3.991172 4.572137 -0.649092 11 8 0 8.671401 -2.770398 1.375164 12 8 0 8.570005 -2.422758 -1.117933 13 8 0 -1.384943 0.567581 2.547175 14 8 0 4.541715 -3.549727 -0.877342 15 8 0 3.999952 -0.437554 0.855763 16 8 0 1.301500 5.465363 -0.838727 17 8 0 3.010280 2.809626 -2.361934 18 8 0 8.434414 -0.328549 0.453112 19 8 0 -3.529225 -0.711162 1.290936 20 8 0 -8.842055 -0.482831 1.387163 21 7 0 -4.903475 0.844556 2.192962 22 7 0 -8.291939 -1.181355 -0.705649 23 7 0 -2.269340 -3.070220 0.002672 24 7 0 2.157354 -1.807343 0.513212 25 7 0 0.025798 -1.226228 0.929556 26 7 0 -0.592564 -4.442556 -0.831341 27 7 0 1.757450 -3.932758 -0.650201 28 6 0 -2.154363 2.279075 0.904792 29 6 0 -2.487096 1.321813 2.113883 30 6 0 -10.620707 -0.805240 -1.479513 31 6 0 -0.740280 2.807235 1.220482 32 6 0 -9.578793 -1.809894 -0.971826 33 6 0 -6.122388 0.062183 2.006150 34 6 0 4.865887 1.000636 -0.918845 35 6 0 -6.651127 0.115855 0.566754 36 6 0 -2.155408 1.543626 -0.447834 37 6 0 -3.161942 3.442226 0.873090 38 6 0 3.620097 -1.774815 0.601306 39 6 0 5.176930 -0.090318 0.096840 40 6 0 4.330982 -2.188000 -0.708459 41 6 0 5.638972 -1.393499 -0.584189 42 6 0 -3.679446 0.390478 1.824774 43 6 0 -8.027896 -0.540227 0.471659 44 6 0 -0.962874 -3.311703 -0.188124 45 6 0 1.369038 -2.815941 -0.008478 46 6 0 0.053780 -2.433912 0.258413 47 6 0 1.289109 -0.893348 1.070877 48 6 0 0.707804 -4.680367 -1.020148 49 1 0 -12.925028 -0.623473 -2.149702 50 1 0 1.071244 3.075387 -2.481198 51 1 0 3.279553 5.260034 -0.704750 52 1 0 8.731957 -2.334470 2.241431 53 1 0 9.413723 -2.039664 -1.411042 54 1 0 -1.178502 -0.155978 1.909393 55 1 0 3.643088 -3.956017 -0.929092 56 1 0 -4.966324 1.733744 2.667497 57 1 0 -7.596899 -1.165658 -1.438284 58 1 0 -2.928324 -3.757048 -0.332080 59 1 0 -2.605367 -2.234923 0.476836 60 1 0 -2.747115 1.967960 2.963800 61 1 0 -10.811566 -0.064466 -0.699649 62 1 0 -10.253454 -0.298502 -2.377163 63 1 0 -0.671683 3.160985 2.251714 64 1 0 0.010356 2.033662 1.071026 65 1 0 -9.423713 -2.607399 -1.705875 66 1 0 -9.929148 -2.263150 -0.040959 67 1 0 -6.886207 0.438905 2.688627 68 1 0 -5.908387 -0.973711 2.283713 69 1 0 4.147255 0.668575 -1.672262 70 1 0 5.792081 1.306444 -1.416152 71 1 0 -6.755529 1.163980 0.254511 72 1 0 -5.929904 -0.354919 -0.110032 73 1 0 -3.155518 4.009406 1.813036 74 1 0 -1.496421 0.669924 -0.428454 75 1 0 -1.812426 2.209973 -1.243744 76 1 0 -3.161138 1.197902 -0.707547 77 1 0 -2.921696 4.139360 0.065950 78 1 0 -4.178279 3.071063 0.701472 79 1 0 3.939499 -2.433772 1.418974 80 1 0 5.935577 0.270954 0.794980 81 1 0 3.762005 -1.742413 -1.543422 82 1 0 6.113838 -1.236316 -1.557139 83 1 0 1.654539 -0.001961 1.558255 84 1 0 0.946960 -5.601536 -1.546462 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0815120 0.0209871 0.0179209 808 basis functions, 1584 primitive gaussians, 808 cartesian basis functions 200 alpha electrons 200 beta electrons nuclear repulsion energy 7641.6561201954 Hartrees. NAtoms= 84 NActive= 84 NUniq= 84 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) (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) (A) (A) (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= 9.98D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -3831.30184170 A.U. after 12 cycles Convg = 0.2842D-08 -V/T = 2.0071 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003551074 RMS 0.000545968 Step number 72 out of a maximum of 457 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 6.81D-01 RLast= 2.30D-01 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00200 0.00237 0.00257 0.00261 0.00270 Eigenvalues --- 0.00295 0.00348 0.00383 0.00465 0.00648 Eigenvalues --- 0.00709 0.00787 0.00876 0.01056 0.01160 Eigenvalues --- 0.01543 0.01605 0.01715 0.01887 0.01952 Eigenvalues --- 0.02052 0.02141 0.02173 0.02223 0.02246 Eigenvalues --- 0.02342 0.02405 0.02440 0.02467 0.02533 Eigenvalues --- 0.02628 0.02705 0.02805 0.02859 0.02932 Eigenvalues --- 0.02993 0.03078 0.03271 0.03366 0.03605 Eigenvalues --- 0.03736 0.04213 0.04400 0.04480 0.04504 Eigenvalues --- 0.04518 0.04589 0.04676 0.04896 0.05004 Eigenvalues --- 0.05089 0.05125 0.05191 0.05285 0.05338 Eigenvalues --- 0.05387 0.05403 0.05437 0.05479 0.05488 Eigenvalues --- 0.05506 0.05551 0.05569 0.05629 0.05671 Eigenvalues --- 0.05736 0.05765 0.05773 0.05818 0.06005 Eigenvalues --- 0.06070 0.06535 0.06739 0.06981 0.07350 Eigenvalues --- 0.07552 0.08730 0.09183 0.09304 0.09690 Eigenvalues --- 0.09781 0.09902 0.10596 0.10900 0.11780 Eigenvalues --- 0.12077 0.12282 0.12824 0.12974 0.12995 Eigenvalues --- 0.13315 0.13558 0.13853 0.13892 0.14124 Eigenvalues --- 0.14270 0.14556 0.15019 0.15514 0.15662 Eigenvalues --- 0.15726 0.15865 0.15887 0.15962 0.15992 Eigenvalues --- 0.15997 0.16003 0.16011 0.16029 0.16037 Eigenvalues --- 0.16077 0.16081 0.16115 0.16183 0.16200 Eigenvalues --- 0.16235 0.16418 0.16685 0.16787 0.17352 Eigenvalues --- 0.17759 0.17954 0.18331 0.18564 0.18994 Eigenvalues --- 0.19948 0.20434 0.20956 0.21223 0.21590 Eigenvalues --- 0.21784 0.21919 0.22009 0.22097 0.22163 Eigenvalues --- 0.22432 0.22437 0.22834 0.22966 0.23263 Eigenvalues --- 0.23674 0.24212 0.24758 0.24881 0.24903 Eigenvalues --- 0.25068 0.25215 0.25223 0.25508 0.25704 Eigenvalues --- 0.25758 0.26019 0.26115 0.26314 0.26455 Eigenvalues --- 0.26653 0.27013 0.27274 0.27753 0.27997 Eigenvalues --- 0.28168 0.28293 0.29170 0.30438 0.32536 Eigenvalues --- 0.33869 0.33962 0.34046 0.34133 0.34147 Eigenvalues --- 0.34223 0.34233 0.34296 0.34304 0.34340 Eigenvalues --- 0.34435 0.34449 0.34485 0.34496 0.34527 Eigenvalues --- 0.34567 0.34605 0.34652 0.34679 0.34900 Eigenvalues --- 0.35135 0.35362 0.35911 0.36824 0.37218 Eigenvalues --- 0.38428 0.38812 0.39660 0.40225 0.41401 Eigenvalues --- 0.41871 0.43588 0.43978 0.44332 0.45467 Eigenvalues --- 0.46882 0.47724 0.48418 0.49784 0.50337 Eigenvalues --- 0.50735 0.51450 0.51599 0.52260 0.52943 Eigenvalues --- 0.53306 0.54146 0.55404 0.55922 0.58025 Eigenvalues --- 0.58861 0.61002 0.61210 0.61845 0.62998 Eigenvalues --- 0.63989 0.65735 0.66215 0.69319 0.69986 Eigenvalues --- 0.71625 0.76638 0.76955 0.77694 0.78711 Eigenvalues --- 0.80432 0.89162 0.92129 0.93859 0.94447 Eigenvalues --- 0.96655 0.97975 0.98984 0.99401 1.00527 Eigenvalues --- 1.01084 1.01609 1.03810 1.54481 2.89218 Eigenvalues --- 12.683271000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.173 < 0.560 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 0.73376 0.45209 -0.02509 -0.10578 -0.17641 DIIS coeff's: 0.12142 Cosine: 0.805 > 0.620 Length: 0.995 GDIIS step was calculated using 6 of the last 20 vectors. Iteration 1 RMS(Cart)= 0.01712896 RMS(Int)= 0.00005723 Iteration 2 RMS(Cart)= 0.00022161 RMS(Int)= 0.00000880 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000880 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.49029 -0.00001 0.00002 0.00006 0.00008 3.49037 R2 2.55032 0.00002 0.00001 0.00008 0.00010 2.55042 R3 3.13428 0.00045 0.00020 0.00006 0.00026 3.13454 R4 2.97301 0.00048 -0.00089 0.00009 -0.00080 2.97221 R5 3.02579 -0.00049 0.00007 -0.00124 -0.00117 3.02462 R6 2.80699 -0.00044 0.00016 -0.00011 0.00005 2.80704 R7 3.11948 -0.00135 0.00104 0.00132 0.00236 3.12184 R8 2.99990 0.00020 0.00011 0.00054 0.00065 3.00055 R9 3.00415 0.00031 0.00001 -0.00010 -0.00010 3.00406 R10 2.81522 0.00017 -0.00017 0.00036 0.00019 2.81541 R11 3.03555 0.00036 -0.00027 -0.00008 -0.00035 3.03520 R12 3.03762 0.00019 -0.00035 0.00003 -0.00032 3.03729 R13 3.04309 -0.00005 -0.00029 -0.00009 -0.00038 3.04272 R14 2.79923 0.00002 -0.00006 0.00007 0.00001 2.79924 R15 2.76843 -0.00033 0.00018 -0.00131 -0.00113 2.76730 R16 2.73678 0.00031 -0.00047 0.00141 0.00094 2.73772 R17 2.72032 0.00009 0.00006 -0.00009 -0.00004 2.72029 R18 1.86906 -0.00009 -0.00039 0.00056 0.00017 1.86923 R19 1.87331 -0.00137 0.00021 -0.00086 -0.00066 1.87265 R20 1.83617 0.00009 -0.00007 0.00016 0.00009 1.83626 R21 1.83657 0.00007 -0.00006 0.00016 0.00010 1.83667 R22 2.65327 -0.00041 -0.00017 0.00013 -0.00005 2.65322 R23 1.86396 0.00051 0.00023 0.00035 0.00058 1.86454 R24 2.62341 0.00008 0.00006 0.00033 0.00039 2.62379 R25 1.86622 -0.00001 -0.00004 -0.00016 -0.00020 1.86602 R26 2.67068 -0.00162 0.00012 -0.00021 -0.00009 2.67059 R27 2.72659 -0.00097 0.00004 -0.00002 0.00003 2.72662 R28 2.33070 0.00059 -0.00009 0.00038 0.00029 2.33099 R29 2.31775 -0.00000 0.00002 0.00002 0.00005 2.31779 R30 2.75975 -0.00012 -0.00010 0.00006 -0.00004 2.75971 R31 2.56335 0.00021 0.00013 0.00033 0.00046 2.56381 R32 1.90833 0.00006 -0.00004 0.00015 0.00011 1.90844 R33 2.75272 -0.00001 -0.00000 -0.00001 -0.00001 2.75271 R34 2.58196 0.00000 -0.00001 -0.00000 -0.00001 2.58195 R35 1.90860 0.00001 -0.00000 0.00011 0.00011 1.90871 R36 2.53644 0.00033 -0.00042 0.00026 -0.00016 2.53628 R37 1.90671 0.00021 -0.00008 0.00040 0.00032 1.90703 R38 1.92294 0.00052 0.00053 0.00026 0.00078 1.92373 R39 2.76987 -0.00035 0.00003 -0.00045 -0.00042 2.76945 R40 2.61225 0.00067 0.00000 0.00036 0.00036 2.61261 R41 2.60496 -0.00088 -0.00020 -0.00069 -0.00090 2.60407 R42 2.61146 -0.00029 -0.00002 -0.00005 -0.00007 2.61139 R43 2.48320 -0.00079 -0.00005 -0.00006 -0.00010 2.48310 R44 2.55615 0.00020 0.00024 0.00003 0.00027 2.55642 R45 2.52345 0.00023 -0.00007 0.00015 0.00007 2.52352 R46 2.54233 -0.00013 0.00009 -0.00008 0.00001 2.54234 R47 2.53360 0.00051 -0.00007 0.00034 0.00027 2.53387 R48 2.98132 -0.00002 0.00034 -0.00015 0.00019 2.98151 R49 2.91425 0.00068 0.00017 0.00039 0.00056 2.91481 R50 2.90949 -0.00003 0.00015 -0.00036 -0.00021 2.90928 R51 2.90867 0.00014 -0.00015 0.00076 0.00061 2.90928 R52 2.91083 0.00036 -0.00036 0.00045 0.00009 2.91092 R53 2.07653 0.00008 -0.00023 0.00020 -0.00004 2.07649 R54 2.89854 0.00000 -0.00006 -0.00001 -0.00007 2.89846 R55 2.06436 -0.00000 -0.00005 0.00002 -0.00003 2.06433 R56 2.06788 -0.00000 0.00003 -0.00002 0.00001 2.06788 R57 2.06429 0.00006 -0.00005 0.00024 0.00020 2.06449 R58 2.05642 -0.00015 0.00004 -0.00025 -0.00022 2.05621 R59 2.06914 0.00002 -0.00004 0.00008 0.00004 2.06918 R60 2.06552 -0.00002 0.00007 -0.00010 -0.00003 2.06549 R61 2.89955 0.00021 -0.00001 0.00022 0.00021 2.89976 R62 2.06241 -0.00004 0.00005 -0.00012 -0.00007 2.06234 R63 2.06656 0.00014 -0.00015 0.00046 0.00031 2.06687 R64 2.87744 -0.00000 0.00011 0.00040 0.00051 2.87795 R65 2.06520 0.00004 0.00006 -0.00010 -0.00004 2.06516 R66 2.06894 -0.00007 0.00020 -0.00013 0.00007 2.06901 R67 2.88762 0.00010 -0.00011 0.00038 0.00028 2.88790 R68 2.07609 -0.00002 -0.00010 -0.00001 -0.00011 2.07597 R69 2.06994 -0.00012 0.00007 -0.00037 -0.00030 2.06964 R70 2.06836 0.00002 -0.00005 0.00012 0.00008 2.06844 R71 2.06588 -0.00007 -0.00003 0.00004 0.00001 2.06589 R72 2.06877 0.00003 -0.00001 -0.00001 -0.00002 2.06875 R73 2.07460 -0.00003 -0.00007 -0.00009 -0.00016 2.07444 R74 2.06594 -0.00004 0.00013 -0.00017 -0.00004 2.06590 R75 2.07023 0.00002 0.00001 0.00015 0.00016 2.07038 R76 2.92240 0.00001 0.00001 -0.00053 -0.00053 2.92187 R77 2.07425 0.00008 -0.00016 -0.00001 -0.00017 2.07408 R78 2.91261 0.00024 -0.00035 -0.00033 -0.00067 2.91194 R79 2.06444 -0.00012 -0.00010 -0.00029 -0.00039 2.06405 R80 2.90152 0.00111 -0.00082 -0.00017 -0.00100 2.90052 R81 2.08680 -0.00000 0.00005 -0.00017 -0.00012 2.08668 R82 2.06736 0.00001 -0.00004 -0.00003 -0.00007 2.06729 R83 2.67481 -0.00056 0.00047 -0.00061 -0.00014 2.67467 R84 2.63688 0.00038 -0.00001 -0.00017 -0.00018 2.63670 R85 2.04025 0.00002 0.00001 0.00019 0.00019 2.04044 R86 2.05516 0.00007 -0.00003 0.00018 0.00015 2.05531 A1 1.68324 -0.00003 0.00008 -0.00019 -0.00011 1.68313 A2 1.84074 0.00009 0.00067 -0.00002 0.00066 1.84141 A3 1.79773 0.00024 0.00060 0.00174 0.00234 1.80007 A4 1.91041 -0.00057 -0.00055 -0.00110 -0.00166 1.90876 A5 1.83841 -0.00075 -0.00104 0.00074 -0.00030 1.83810 A6 2.01065 0.00103 0.00060 -0.00138 -0.00078 2.00987 A7 2.04413 -0.00009 -0.00017 0.00034 0.00017 2.04430 A8 1.81418 -0.00015 0.00014 0.00208 0.00222 1.81641 A9 1.81224 0.00093 -0.00036 -0.00186 -0.00222 1.81002 A10 1.91490 -0.00146 0.00066 -0.00112 -0.00047 1.91443 A11 1.80119 0.00003 0.00027 -0.00025 0.00002 1.80121 A12 2.02649 0.00040 -0.00052 0.00026 -0.00027 2.02622 A13 2.06719 0.00031 -0.00015 0.00090 0.00075 2.06794 A14 1.77448 -0.00005 0.00025 -0.00028 -0.00003 1.77444 A15 1.77190 -0.00006 -0.00021 -0.00026 -0.00047 1.77144 A16 2.03141 0.00015 -0.00023 0.00039 0.00017 2.03158 A17 1.79869 0.00002 -0.00005 0.00034 0.00028 1.79897 A18 2.02535 -0.00001 0.00018 -0.00016 0.00002 2.02537 A19 2.02307 -0.00007 0.00006 -0.00006 -0.00001 2.02307 A20 1.97395 -0.00112 -0.00353 0.00177 -0.00176 1.97219 A21 2.20815 -0.00128 0.00145 0.00277 0.00423 2.21237 A22 2.09248 -0.00138 0.00163 0.00130 0.00293 2.09541 A23 2.07342 -0.00001 0.00047 -0.00042 0.00006 2.07348 A24 1.89775 -0.00051 -0.00010 -0.00095 -0.00105 1.89670 A25 1.89837 -0.00049 0.00074 -0.00265 -0.00191 1.89646 A26 1.93206 -0.00003 0.00028 -0.00032 -0.00005 1.93201 A27 1.93311 -0.00001 0.00015 0.00019 0.00034 1.93345 A28 1.93779 -0.00174 0.00151 -0.00570 -0.00419 1.93360 A29 1.84605 0.00025 0.00005 0.00023 0.00027 1.84633 A30 1.93079 0.00083 -0.00039 0.00104 0.00076 1.93155 A31 2.14017 0.00003 0.00041 0.00021 0.00059 2.14075 A32 2.07132 -0.00008 -0.00005 -0.00069 -0.00077 2.07054 A33 2.06970 0.00005 -0.00015 0.00017 -0.00001 2.06969 A34 2.13016 0.00004 -0.00008 0.00019 0.00011 2.13027 A35 2.07384 -0.00002 -0.00005 -0.00020 -0.00026 2.07358 A36 2.07689 -0.00003 0.00011 -0.00000 0.00010 2.07699 A37 2.05566 0.00008 -0.00102 0.00084 -0.00017 2.05548 A38 2.13571 -0.00003 0.00108 -0.00066 0.00042 2.13614 A39 2.09174 -0.00005 -0.00003 -0.00034 -0.00037 2.09136 A40 2.22431 0.00350 0.00016 0.00156 0.00174 2.22604 A41 2.20127 -0.00355 0.00006 -0.00213 -0.00206 2.19921 A42 1.85174 0.00005 0.00003 0.00042 0.00044 1.85218 A43 1.82776 0.00008 0.00015 0.00021 0.00036 1.82812 A44 2.07455 -0.00012 0.00038 -0.00039 -0.00001 2.07454 A45 1.94818 -0.00020 -0.00017 -0.00048 -0.00064 1.94753 A46 1.81761 0.00057 -0.00011 0.00239 0.00227 1.81988 A47 1.96418 -0.00068 0.00060 -0.00079 -0.00019 1.96399 A48 1.91373 0.00028 -0.00047 0.00036 -0.00011 1.91362 A49 1.92203 0.00008 0.00045 -0.00009 0.00035 1.92239 A50 1.92373 -0.00037 -0.00024 -0.00072 -0.00096 1.92278 A51 1.92030 0.00013 -0.00023 -0.00099 -0.00122 1.91908 A52 1.97893 0.00074 0.00069 0.00194 0.00263 1.98156 A53 1.91853 -0.00080 0.00091 -0.00264 -0.00173 1.91679 A54 1.83686 0.00000 -0.00101 0.00072 -0.00030 1.83655 A55 1.96739 -0.00033 -0.00102 -0.00056 -0.00157 1.96582 A56 1.86073 0.00009 -0.00055 0.00080 0.00025 1.86098 A57 1.89393 0.00035 0.00095 -0.00009 0.00086 1.89479 A58 1.89832 0.00007 -0.00010 0.00013 0.00003 1.89834 A59 1.91657 -0.00002 0.00019 0.00004 0.00024 1.91681 A60 1.91310 0.00000 -0.00006 0.00000 -0.00006 1.91304 A61 1.90344 -0.00000 -0.00020 0.00022 0.00002 1.90346 A62 1.92501 -0.00006 0.00010 -0.00029 -0.00018 1.92483 A63 1.90735 0.00002 0.00007 -0.00010 -0.00004 1.90731 A64 1.95040 -0.00051 -0.00021 -0.00178 -0.00199 1.94841 A65 1.82464 0.00062 -0.00049 0.00233 0.00184 1.82648 A66 1.91078 -0.00034 0.00027 -0.00227 -0.00199 1.90879 A67 1.94093 0.00015 0.00012 -0.00034 -0.00023 1.94070 A68 1.94006 0.00009 0.00062 0.00070 0.00132 1.94138 A69 1.89288 0.00001 -0.00037 0.00148 0.00111 1.89398 A70 1.95838 -0.00009 0.00004 -0.00036 -0.00032 1.95806 A71 1.88773 0.00004 0.00006 0.00034 0.00040 1.88813 A72 1.88229 0.00001 0.00004 -0.00042 -0.00038 1.88191 A73 1.92984 0.00001 -0.00013 0.00004 -0.00009 1.92975 A74 1.91321 0.00005 -0.00000 0.00019 0.00019 1.91340 A75 1.89052 -0.00001 -0.00001 0.00022 0.00021 1.89073 A76 1.97021 0.00024 -0.00061 0.00083 0.00022 1.97043 A77 1.89571 0.00006 0.00012 0.00037 0.00049 1.89619 A78 1.88775 -0.00012 0.00028 0.00009 0.00037 1.88812 A79 1.91068 -0.00025 0.00046 -0.00168 -0.00123 1.90946 A80 1.91630 -0.00006 -0.00004 -0.00018 -0.00023 1.91607 A81 1.88095 0.00014 -0.00018 0.00060 0.00042 1.88137 A82 1.89109 -0.00083 -0.00138 -0.00055 -0.00193 1.88916 A83 1.91275 -0.00077 0.00041 0.00053 0.00095 1.91371 A84 1.88961 0.00121 0.00048 -0.00216 -0.00169 1.88791 A85 1.95680 0.00041 0.00132 0.00169 0.00302 1.95981 A86 1.90742 0.00012 -0.00076 0.00073 -0.00004 1.90738 A87 1.90499 -0.00011 -0.00011 -0.00037 -0.00048 1.90451 A88 1.93247 0.00002 -0.00020 0.00044 0.00024 1.93271 A89 1.91000 -0.00008 -0.00003 -0.00101 -0.00104 1.90897 A90 1.91526 -0.00001 -0.00020 0.00019 -0.00001 1.91525 A91 1.88211 -0.00001 0.00050 -0.00080 -0.00030 1.88181 A92 1.95008 0.00005 -0.00020 0.00070 0.00050 1.95059 A93 1.87234 0.00004 0.00015 0.00042 0.00057 1.87292 A94 1.94479 0.00005 0.00039 0.00002 0.00041 1.94521 A95 1.92649 0.00000 -0.00018 -0.00018 -0.00036 1.92613 A96 1.93895 -0.00009 0.00002 -0.00021 -0.00018 1.93877 A97 1.88657 0.00003 0.00021 0.00023 0.00043 1.88700 A98 1.88098 -0.00002 -0.00035 -0.00005 -0.00040 1.88058 A99 1.88388 0.00002 -0.00009 0.00020 0.00010 1.88399 A100 1.94868 -0.00001 0.00011 -0.00003 0.00007 1.94875 A101 1.93182 -0.00010 0.00022 -0.00044 -0.00022 1.93160 A102 1.93317 0.00011 -0.00030 0.00076 0.00046 1.93363 A103 1.87694 0.00004 0.00010 0.00008 0.00018 1.87712 A104 1.89082 -0.00003 0.00000 -0.00024 -0.00024 1.89059 A105 1.87996 -0.00002 -0.00012 -0.00015 -0.00028 1.87968 A106 1.87554 -0.00238 -0.00003 -0.00021 -0.00026 1.87528 A107 1.85641 -0.00019 -0.00002 -0.00033 -0.00032 1.85609 A108 1.93448 0.00067 0.00033 -0.00079 -0.00046 1.93401 A109 1.98440 0.00272 -0.00061 0.00056 -0.00005 1.98434 A110 1.89847 -0.00028 -0.00008 0.00026 0.00019 1.89866 A111 1.91426 -0.00055 0.00041 0.00044 0.00085 1.91511 A112 1.93547 -0.00030 -0.00006 0.00012 0.00004 1.93551 A113 1.84779 -0.00001 -0.00075 -0.00195 -0.00265 1.84515 A114 1.88591 -0.00035 0.00023 0.00078 0.00100 1.88692 A115 1.95227 0.00017 -0.00041 0.00181 0.00138 1.95365 A116 1.90837 0.00006 0.00042 -0.00221 -0.00177 1.90660 A117 1.93243 0.00042 0.00056 0.00147 0.00203 1.93446 A118 2.02071 -0.00008 0.00028 0.00022 0.00049 2.02119 A119 1.96936 0.00038 0.00028 0.00179 0.00205 1.97141 A120 1.96279 0.00008 -0.00046 -0.00016 -0.00062 1.96217 A121 1.75666 -0.00004 -0.00038 -0.00031 -0.00066 1.75600 A122 1.87101 0.00001 0.00027 -0.00060 -0.00032 1.87069 A123 1.86641 -0.00041 0.00002 -0.00113 -0.00111 1.86530 A124 1.92846 0.00039 0.00001 -0.00001 -0.00000 1.92845 A125 1.88815 0.00036 -0.00027 -0.00062 -0.00091 1.88724 A126 1.91565 -0.00020 0.00026 0.00004 0.00030 1.91595 A127 1.79046 -0.00079 -0.00103 -0.00110 -0.00208 1.78838 A128 1.98407 0.00018 0.00030 0.00083 0.00110 1.98517 A129 1.95211 0.00005 0.00064 0.00075 0.00138 1.95348 A130 2.12515 -0.00007 -0.00063 -0.00025 -0.00088 2.12427 A131 2.12588 -0.00028 0.00101 -0.00082 0.00019 2.12607 A132 2.03215 0.00035 -0.00037 0.00107 0.00070 2.03285 A133 2.13750 0.00003 0.00009 -0.00001 0.00007 2.13758 A134 2.13121 -0.00026 0.00011 -0.00062 -0.00051 2.13070 A135 2.01442 0.00023 -0.00019 0.00061 0.00042 2.01483 A136 2.07656 0.00074 -0.00001 0.00091 0.00090 2.07746 A137 2.14445 -0.00044 0.00045 -0.00075 -0.00030 2.14414 A138 2.06217 -0.00031 -0.00044 -0.00016 -0.00060 2.06157 A139 2.24090 0.00091 -0.00034 0.00052 0.00018 2.24108 A140 1.83961 -0.00055 0.00006 -0.00039 -0.00034 1.83927 A141 2.20265 -0.00036 0.00028 -0.00014 0.00014 2.20278 A142 2.31941 -0.00074 0.00021 -0.00063 -0.00042 2.31899 A143 1.92969 0.00002 -0.00018 0.00001 -0.00017 1.92952 A144 2.03408 0.00072 -0.00003 0.00063 0.00060 2.03468 A145 1.97584 0.00040 -0.00006 -0.00029 -0.00036 1.97549 A146 2.11398 -0.00029 0.00011 0.00034 0.00045 2.11443 A147 2.19333 -0.00011 -0.00006 -0.00008 -0.00013 2.19320 A148 2.24473 0.00026 -0.00002 0.00054 0.00052 2.24525 A149 2.01907 -0.00013 0.00002 -0.00030 -0.00027 2.01880 A150 2.01937 -0.00014 -0.00000 -0.00025 -0.00025 2.01913 D1 3.04061 0.00001 0.00082 0.00114 0.00196 3.04257 D2 0.95890 -0.00001 0.00100 0.00078 0.00178 0.96068 D3 -1.13665 -0.00002 0.00084 0.00087 0.00171 -1.13493 D4 -3.10625 -0.00201 0.00308 -0.00776 -0.00469 -3.11093 D5 1.25339 -0.00132 0.00375 -0.00923 -0.00547 1.24792 D6 -0.93341 -0.00104 0.00390 -0.01008 -0.00618 -0.93959 D7 -0.55583 -0.00036 0.00228 0.00753 0.00981 -0.54602 D8 1.33851 -0.00035 0.00281 0.00972 0.01253 1.35104 D9 -2.66439 -0.00033 0.00213 0.00976 0.01190 -2.65250 D10 -0.89891 0.00042 -0.00610 0.01582 0.00971 -0.88920 D11 -2.82420 0.00048 -0.00672 0.01492 0.00821 -2.81599 D12 1.19825 -0.00018 -0.00646 0.01588 0.00942 1.20767 D13 -3.12125 -0.00023 -0.00262 0.00404 0.00142 -3.11983 D14 1.28281 -0.00052 -0.00284 0.00424 0.00141 1.28422 D15 -0.94313 -0.00064 -0.00281 0.00500 0.00219 -0.94093 D16 2.13280 -0.00318 -0.00620 0.00079 -0.00541 2.12739 D17 -2.26303 -0.00222 -0.00645 -0.00062 -0.00708 -2.27011 D18 0.02822 -0.00148 -0.00683 0.00056 -0.00626 0.02196 D19 -0.81530 0.00013 0.00149 0.00276 0.00424 -0.81105 D20 -2.70411 -0.00002 0.00136 0.00121 0.00257 -2.70154 D21 1.31232 -0.00083 0.00195 0.00039 0.00235 1.31467 D22 3.11894 0.00000 0.00085 -0.00217 -0.00132 3.11762 D23 -1.31221 -0.00001 0.00080 -0.00196 -0.00116 -1.31336 D24 0.90091 -0.00005 0.00057 -0.00199 -0.00142 0.89949 D25 -1.66491 -0.00025 0.00143 -0.00914 -0.00771 -1.67262 D26 2.78727 -0.00018 0.00159 -0.00887 -0.00728 2.77999 D27 0.55706 -0.00010 0.00144 -0.00895 -0.00751 0.54955 D28 2.81008 -0.00000 0.00052 -0.00011 0.00041 2.81049 D29 -1.64012 -0.00007 0.00070 -0.00039 0.00031 -1.63981 D30 0.59152 -0.00011 0.00093 -0.00037 0.00055 0.59208 D31 -2.07095 0.00053 -0.00174 -0.00922 -0.01095 -2.08190 D32 2.11106 0.00024 -0.00146 -0.00928 -0.01074 2.10032 D33 0.08617 0.00006 -0.00090 -0.01117 -0.01206 0.07411 D34 -2.67287 -0.00031 -0.00478 -0.00720 -0.01197 -2.68484 D35 -0.53270 -0.00081 -0.00375 -0.00514 -0.00889 -0.54159 D36 1.54347 -0.00067 -0.00336 -0.00655 -0.00992 1.53355 D37 -1.48873 -0.00031 -0.00492 -0.00472 -0.00961 -1.49834 D38 2.84723 0.00023 -0.00357 -0.00309 -0.00668 2.84055 D39 0.71289 0.00006 -0.00434 -0.00364 -0.00798 0.70491 D40 -1.29051 0.00038 0.01443 0.00049 0.01493 -1.27559 D41 0.92926 -0.00014 0.01436 -0.00090 0.01346 0.94271 D42 2.96553 -0.00012 0.01536 -0.00191 0.01346 2.97898 D43 1.11406 -0.00008 0.00107 0.00452 0.00558 1.11964 D44 3.12497 0.00010 0.00097 0.00558 0.00655 3.13152 D45 -1.04510 -0.00009 0.00086 0.00529 0.00615 -1.03895 D46 -2.44030 -0.00169 0.00545 0.00743 0.01288 -2.42741 D47 -0.30916 0.00013 0.00470 0.00779 0.01250 -0.29666 D48 1.77062 -0.00028 0.00537 0.00769 0.01308 1.78370 D49 2.01697 -0.00044 -0.00793 -0.00973 -0.01766 1.99931 D50 -0.10398 -0.00046 -0.00693 -0.01078 -0.01771 -0.12168 D51 -2.17492 -0.00076 -0.00731 -0.01187 -0.01918 -2.19410 D52 -1.38726 -0.00004 0.00063 0.00333 0.00397 -1.38330 D53 2.77355 0.00008 0.00037 0.00466 0.00503 2.77859 D54 0.73663 -0.00004 0.00038 0.00370 0.00408 0.74071 D55 1.82334 -0.00002 -0.00142 0.00870 0.00727 1.83061 D56 -0.29903 0.00010 -0.00168 0.01003 0.00834 -0.29069 D57 -2.33596 -0.00003 -0.00168 0.00907 0.00739 -2.32857 D58 0.01707 0.00012 -0.00162 0.00363 0.00201 0.01908 D59 -3.12062 -0.00001 -0.00279 0.00231 -0.00049 -3.12110 D60 3.08971 0.00009 0.00045 -0.00177 -0.00132 3.08839 D61 -0.04797 -0.00004 -0.00073 -0.00309 -0.00382 -0.05179 D62 1.45402 0.00001 -0.00118 0.00331 0.00213 1.45615 D63 -2.69585 -0.00001 -0.00128 0.00337 0.00209 -2.69375 D64 -0.65480 0.00001 -0.00123 0.00358 0.00235 -0.65245 D65 -1.61393 0.00007 -0.00070 0.00353 0.00283 -1.61110 D66 0.51939 0.00005 -0.00079 0.00358 0.00279 0.52218 D67 2.56044 0.00006 -0.00074 0.00379 0.00305 2.56348 D68 0.03262 0.00004 -0.00023 0.00063 0.00040 0.03303 D69 -3.09805 0.00006 -0.00071 0.00255 0.00185 -3.09620 D70 3.10045 -0.00001 -0.00072 0.00041 -0.00031 3.10014 D71 -0.03022 0.00001 -0.00120 0.00233 0.00113 -0.02909 D72 0.01706 0.00008 -0.00021 0.00525 0.00504 0.02209 D73 -3.12157 0.00004 -0.00147 0.00579 0.00433 -3.11724 D74 -3.13787 -0.00007 0.00545 -0.00860 -0.00315 -3.14101 D75 0.00670 -0.00011 0.00420 -0.00805 -0.00386 0.00284 D76 2.86798 0.00015 -0.00287 -0.00802 -0.01088 2.85710 D77 0.81850 0.00037 -0.00248 -0.00779 -0.01028 0.80822 D78 -1.31991 -0.00058 -0.00254 -0.00894 -0.01148 -1.33139 D79 -0.40623 0.00015 0.00027 -0.00978 -0.00949 -0.41572 D80 -2.45571 0.00037 0.00067 -0.00955 -0.00889 -2.46460 D81 1.68906 -0.00058 0.00061 -0.01070 -0.01009 1.67897 D82 -0.10841 -0.00027 0.00301 -0.00000 0.00300 -0.10541 D83 3.04141 -0.00020 0.00348 0.00197 0.00545 3.04685 D84 -3.13861 0.00002 0.00036 0.00166 0.00202 -3.13659 D85 0.01121 0.00009 0.00083 0.00363 0.00447 0.01567 D86 -3.04868 -0.00030 -0.00289 -0.00155 -0.00445 -3.05313 D87 0.10143 -0.00022 -0.00166 0.00105 -0.00062 0.10081 D88 -0.01658 -0.00000 -0.00029 -0.00289 -0.00317 -0.01975 D89 3.13354 0.00008 0.00094 -0.00028 0.00066 3.13419 D90 3.13683 0.00006 0.00139 0.00038 0.00177 3.13860 D91 -0.00649 0.00015 0.00094 0.00164 0.00258 -0.00391 D92 0.01423 -0.00009 -0.00039 0.00079 0.00039 0.01463 D93 -3.13634 -0.00017 -0.00169 -0.00195 -0.00364 -3.13998 D94 3.14136 -0.00005 -0.00178 0.00092 -0.00086 3.14050 D95 -0.00306 -0.00001 -0.00058 0.00040 -0.00018 -0.00325 D96 0.00118 0.00006 0.00053 -0.00152 -0.00100 0.00018 D97 -3.13705 -0.00009 -0.00128 0.00179 0.00051 -3.13653 D98 -3.13677 0.00013 0.00144 0.00190 0.00334 -3.13343 D99 -0.00500 0.00005 0.00088 -0.00046 0.00042 -0.00459 D100 0.00274 -0.00007 -0.00062 0.00150 0.00087 0.00361 D101 3.14096 0.00008 0.00119 -0.00182 -0.00063 3.14033 D102 -0.67304 -0.00040 0.00459 0.00074 0.00533 -0.66771 D103 -2.86698 0.00036 0.00363 0.00322 0.00684 -2.86014 D104 1.33997 0.00006 0.00339 0.00314 0.00652 1.34650 D105 1.40837 -0.00030 0.00537 0.00168 0.00706 1.41543 D106 -0.78556 0.00046 0.00441 0.00416 0.00857 -0.77700 D107 -2.86180 0.00016 0.00417 0.00408 0.00825 -2.85354 D108 -2.73137 -0.00041 0.00515 0.00012 0.00527 -2.72610 D109 1.35787 0.00035 0.00419 0.00260 0.00678 1.36466 D110 -0.71836 0.00005 0.00395 0.00252 0.00647 -0.71189 D111 -2.87365 -0.00099 0.00339 -0.00761 -0.00422 -2.87787 D112 -0.84189 -0.00044 0.00272 -0.00605 -0.00333 -0.84522 D113 1.26903 -0.00026 0.00274 -0.00391 -0.00117 1.26786 D114 1.29969 -0.00056 0.00251 -0.00801 -0.00549 1.29420 D115 -2.95174 -0.00001 0.00184 -0.00644 -0.00460 -2.95633 D116 -0.84082 0.00017 0.00187 -0.00431 -0.00244 -0.84326 D117 -0.82222 -0.00053 0.00267 -0.00623 -0.00356 -0.82579 D118 1.20954 0.00002 0.00200 -0.00467 -0.00267 1.20687 D119 -2.96273 0.00020 0.00202 -0.00253 -0.00051 -2.96324 D120 -0.93438 -0.00009 -0.00195 0.00189 -0.00006 -0.93444 D121 -3.03072 -0.00017 -0.00234 0.00170 -0.00064 -3.03136 D122 1.16330 -0.00014 -0.00212 0.00170 -0.00042 1.16288 D123 1.08512 0.00026 -0.00144 0.00431 0.00287 1.08799 D124 -1.01123 0.00018 -0.00183 0.00412 0.00229 -1.00894 D125 -3.10039 0.00021 -0.00161 0.00412 0.00251 -3.09788 D126 -3.07412 -0.00006 -0.00160 0.00270 0.00110 -3.07302 D127 1.11272 -0.00014 -0.00199 0.00251 0.00052 1.11324 D128 -0.97645 -0.00011 -0.00177 0.00251 0.00075 -0.97570 D129 1.01005 0.00042 0.00364 -0.00382 -0.00018 1.00987 D130 3.10039 0.00040 0.00398 -0.00403 -0.00005 3.10034 D131 -1.09881 0.00038 0.00377 -0.00401 -0.00024 -1.09905 D132 -0.98098 -0.00023 0.00417 -0.00648 -0.00231 -0.98330 D133 1.10936 -0.00024 0.00451 -0.00670 -0.00219 1.10717 D134 -3.08984 -0.00026 0.00430 -0.00668 -0.00238 -3.09222 D135 -3.10392 -0.00017 0.00392 -0.00525 -0.00133 -3.10525 D136 -1.01358 -0.00019 0.00426 -0.00546 -0.00120 -1.01478 D137 1.07041 -0.00020 0.00405 -0.00544 -0.00139 1.06902 D138 -0.67967 -0.00016 -0.00766 0.00390 -0.00376 -0.68343 D139 2.45801 -0.00003 -0.00648 0.00522 -0.00126 2.45675 D140 1.54654 -0.00008 -0.00679 0.00392 -0.00287 1.54366 D141 -1.59897 0.00005 -0.00561 0.00524 -0.00037 -1.59934 D142 -2.67985 0.00006 -0.00746 0.00451 -0.00295 -2.68280 D143 0.45783 0.00019 -0.00628 0.00583 -0.00045 0.45738 D144 3.08713 -0.00000 0.00042 -0.00075 -0.00033 3.08680 D145 0.97793 0.00000 0.00041 -0.00097 -0.00056 0.97737 D146 -1.10517 -0.00002 0.00050 -0.00138 -0.00089 -1.10606 D147 -1.10616 0.00001 0.00048 -0.00050 -0.00002 -1.10618 D148 3.06782 0.00001 0.00047 -0.00072 -0.00025 3.06757 D149 0.98472 -0.00001 0.00056 -0.00113 -0.00057 0.98415 D150 0.98856 -0.00001 0.00050 -0.00066 -0.00016 0.98839 D151 -1.12065 -0.00000 0.00049 -0.00088 -0.00039 -1.12104 D152 3.07944 -0.00003 0.00058 -0.00129 -0.00072 3.07872 D153 -2.99451 0.00001 -0.00190 0.00401 0.00212 -2.99240 D154 -0.92218 -0.00004 -0.00142 0.00266 0.00124 -0.92094 D155 1.12795 -0.00005 -0.00137 0.00269 0.00132 1.12927 D156 -0.88063 0.00007 -0.00183 0.00385 0.00202 -0.87861 D157 1.19171 0.00001 -0.00136 0.00250 0.00114 1.19285 D158 -3.04135 0.00000 -0.00131 0.00253 0.00122 -3.04013 D159 1.18098 0.00005 -0.00181 0.00346 0.00166 1.18263 D160 -3.02987 -0.00001 -0.00134 0.00212 0.00078 -3.02909 D161 -0.97974 -0.00002 -0.00128 0.00214 0.00086 -0.97889 D162 0.99843 -0.00175 0.00176 0.00656 0.00829 1.00672 D163 3.05684 -0.00186 0.00050 0.00536 0.00588 3.06272 D164 -1.07940 -0.00117 0.00125 0.00691 0.00815 -1.07124 D165 -1.11473 -0.00049 0.00131 0.00520 0.00649 -1.10824 D166 0.94368 -0.00059 0.00005 0.00401 0.00408 0.94776 D167 3.09063 0.00009 0.00080 0.00555 0.00635 3.09698 D168 3.05394 -0.00071 0.00110 0.00406 0.00515 3.05908 D169 -1.17084 -0.00081 -0.00015 0.00287 0.00273 -1.16811 D170 0.97611 -0.00013 0.00059 0.00441 0.00500 0.98111 D171 0.59084 0.00002 0.00157 -0.00129 0.00028 0.59113 D172 -2.56163 0.00001 0.00205 -0.00320 -0.00115 -2.56278 D173 -1.49831 0.00012 0.00142 0.00017 0.00159 -1.49671 D174 1.63241 0.00010 0.00189 -0.00174 0.00016 1.63256 D175 2.73144 0.00006 0.00104 -0.00024 0.00080 2.73223 D176 -0.42104 0.00004 0.00151 -0.00215 -0.00064 -0.42167 D177 2.71542 0.00049 -0.00013 0.00054 0.00043 2.71584 D178 0.58679 0.00009 -0.00036 -0.00155 -0.00189 0.58490 D179 -1.36143 0.00054 -0.00032 0.00001 -0.00030 -1.36173 D180 -1.50723 -0.00103 -0.00052 0.00038 -0.00014 -1.50737 D181 2.64732 -0.00143 -0.00075 -0.00171 -0.00245 2.64487 D182 0.69911 -0.00097 -0.00071 -0.00015 -0.00086 0.69825 D183 0.62246 0.00010 -0.00074 0.00144 0.00070 0.62316 D184 -1.50617 -0.00030 -0.00097 -0.00065 -0.00162 -1.50778 D185 2.82880 0.00016 -0.00093 0.00091 -0.00003 2.82878 D186 -1.53828 0.00014 0.00724 0.01057 0.01780 -1.52048 D187 0.47123 0.00031 0.00641 0.00929 0.01568 0.48691 D188 2.58217 -0.00004 0.00668 0.00991 0.01658 2.59875 D189 2.63480 0.00041 0.00803 0.01063 0.01866 2.65346 D190 -1.63887 0.00059 0.00719 0.00934 0.01653 -1.62233 D191 0.47207 0.00024 0.00746 0.00997 0.01744 0.48951 D192 0.50156 -0.00007 0.00737 0.01115 0.01852 0.52008 D193 2.51108 0.00010 0.00653 0.00986 0.01639 2.52747 D194 -1.66117 -0.00025 0.00680 0.01049 0.01730 -1.64387 D195 -0.75017 0.00001 -0.00444 -0.00681 -0.01125 -0.76142 D196 -2.78873 -0.00021 -0.00385 -0.00601 -0.00987 -2.79860 D197 1.36169 0.00003 -0.00390 -0.00671 -0.01062 1.35107 D198 1.41419 0.00009 -0.00420 -0.00583 -0.01004 1.40415 D199 -0.62437 -0.00013 -0.00361 -0.00503 -0.00866 -0.63303 D200 -2.75713 0.00011 -0.00367 -0.00573 -0.00941 -2.76654 D201 -2.91724 -0.00005 -0.00405 -0.00697 -0.01102 -2.92825 D202 1.32739 -0.00026 -0.00346 -0.00617 -0.00964 1.31775 D203 -0.80537 -0.00002 -0.00351 -0.00687 -0.01039 -0.81576 D204 -0.00374 0.00013 0.00158 0.00123 0.00280 -0.00093 D205 3.13967 0.00003 0.00205 -0.00009 0.00195 -3.14157 D206 3.14081 0.00009 0.00033 0.00177 0.00210 -3.14028 D207 0.00102 -0.00000 0.00080 0.00045 0.00124 0.00227 D208 -0.00321 -0.00014 -0.00112 -0.00336 -0.00447 -0.00769 D209 3.13696 -0.00007 -0.00148 -0.00233 -0.00381 3.13316 D210 -3.13682 -0.00009 -0.00065 -0.00145 -0.00210 -3.13892 D211 0.00335 -0.00002 -0.00102 -0.00041 -0.00143 0.00192 Item Value Threshold Converged? Maximum Force 0.003551 0.002500 NO RMS Force 0.000546 0.001667 YES Maximum Displacement 0.073855 0.010000 NO RMS Displacement 0.017162 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H36N7O16P3S)] Deg. of freedom 246 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -12.177274 -1.728826 -1.883924 2 15 0 0.763206 4.086544 -0.632258 3 15 0 3.337413 3.145554 -0.963494 4 15 0 8.105584 -1.754452 0.274123 5 8 0 1.972314 3.121764 -0.033402 6 8 0 -0.418192 3.969186 0.399395 7 8 0 4.323999 2.142952 -0.226863 8 8 0 6.540417 -2.114702 0.288594 9 8 0 0.271512 3.289898 -1.930479 10 8 0 3.974706 4.570077 -0.660726 11 8 0 8.679807 -2.755050 1.393218 12 8 0 8.579652 -2.438790 -1.104094 13 8 0 -1.397155 0.568281 2.562135 14 8 0 4.556155 -3.546681 -0.876891 15 8 0 4.021078 -0.436677 0.862266 16 8 0 1.286792 5.461170 -0.838988 17 8 0 2.990818 2.807152 -2.372396 18 8 0 8.453844 -0.324271 0.440044 19 8 0 -3.536067 -0.713109 1.300692 20 8 0 -8.849689 -0.492396 1.388363 21 7 0 -4.914679 0.838725 2.202230 22 7 0 -8.294069 -1.199725 -0.700102 23 7 0 -2.255205 -3.037769 -0.008061 24 7 0 2.176766 -1.804045 0.522254 25 7 0 0.048331 -1.220511 0.947270 26 7 0 -0.584308 -4.411175 -0.853885 27 7 0 1.768567 -3.916246 -0.662739 28 6 0 -2.168017 2.277516 0.914732 29 6 0 -2.498574 1.321745 2.125730 30 6 0 -10.618081 -0.821973 -1.486391 31 6 0 -0.751114 2.804114 1.221715 32 6 0 -9.581269 -1.826615 -0.968452 33 6 0 -6.131711 0.053800 2.014031 34 6 0 4.853162 0.994725 -0.934257 35 6 0 -6.655860 0.101293 0.572620 36 6 0 -2.178730 1.541621 -0.437482 37 6 0 -3.172984 3.443436 0.886382 38 6 0 3.639513 -1.773281 0.607166 39 6 0 5.186561 -0.083241 0.088582 40 6 0 4.346853 -2.184943 -0.704664 41 6 0 5.653673 -1.389157 -0.582881 42 6 0 -3.688683 0.387670 1.835978 43 6 0 -8.032713 -0.554679 0.475658 44 6 0 -0.949968 -3.285698 -0.198396 45 6 0 1.384600 -2.804815 -0.009095 46 6 0 0.070964 -2.419387 0.260395 47 6 0 1.312903 -0.894389 1.092504 48 6 0 0.715215 -4.653907 -1.042516 49 1 0 -12.917926 -0.637708 -2.170942 50 1 0 1.060643 3.070006 -2.484863 51 1 0 3.259626 5.254335 -0.710341 52 1 0 8.748592 -2.306315 2.252358 53 1 0 9.425246 -2.063709 -1.402293 54 1 0 -1.184686 -0.147334 1.916938 55 1 0 3.657310 -3.951696 -0.932679 56 1 0 -4.980292 1.726520 2.679114 57 1 0 -7.596767 -1.187801 -1.430734 58 1 0 -2.917687 -3.718562 -0.348697 59 1 0 -2.587349 -2.207001 0.477548 60 1 0 -2.760211 1.968684 2.974524 61 1 0 -10.810421 -0.076362 -0.711537 62 1 0 -10.245154 -0.321231 -2.385071 63 1 0 -0.677329 3.162337 2.251153 64 1 0 -0.001659 2.029860 1.070692 65 1 0 -9.425329 -2.628715 -1.697327 66 1 0 -9.936626 -2.273414 -0.036380 67 1 0 -6.899114 0.432105 2.691535 68 1 0 -5.917448 -0.980993 2.296107 69 1 0 4.126282 0.652543 -1.675100 70 1 0 5.770186 1.302552 -1.447147 71 1 0 -6.759327 1.148360 0.256750 72 1 0 -5.932385 -0.371953 -0.099765 73 1 0 -3.161627 4.010966 1.825969 74 1 0 -1.523172 0.665223 -0.421488 75 1 0 -1.837640 2.206784 -1.235198 76 1 0 -3.187095 1.199520 -0.691668 77 1 0 -2.933937 4.139436 0.077933 78 1 0 -4.191138 3.075220 0.718703 79 1 0 3.960091 -2.432932 1.423693 80 1 0 5.947774 0.294701 0.774676 81 1 0 3.775783 -1.737924 -1.537344 82 1 0 6.131972 -1.237924 -1.555049 83 1 0 1.681710 -0.009152 1.588696 84 1 0 0.950276 -5.570107 -1.579406 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0816201 0.0209472 0.0179122 808 basis functions, 1584 primitive gaussians, 808 cartesian basis functions 200 alpha electrons 200 beta electrons nuclear repulsion energy 7640.0527862401 Hartrees. NAtoms= 84 NActive= 84 NUniq= 84 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) (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) (A) (A) (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= 9.98D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -3831.30190720 A.U. after 11 cycles Convg = 0.2673D-08 -V/T = 2.0071 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.004931625 RMS 0.000634948 Step number 73 out of a maximum of 457 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.03D-01 RLast= 1.01D-01 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00202 0.00237 0.00257 0.00268 0.00276 Eigenvalues --- 0.00311 0.00348 0.00422 0.00451 0.00647 Eigenvalues --- 0.00737 0.00789 0.00886 0.01031 0.01233 Eigenvalues --- 0.01523 0.01550 0.01722 0.01903 0.01952 Eigenvalues --- 0.02059 0.02140 0.02174 0.02224 0.02250 Eigenvalues --- 0.02341 0.02397 0.02457 0.02482 0.02545 Eigenvalues --- 0.02648 0.02691 0.02806 0.02867 0.02935 Eigenvalues --- 0.02983 0.03109 0.03305 0.03375 0.03610 Eigenvalues --- 0.03786 0.04214 0.04371 0.04413 0.04494 Eigenvalues --- 0.04511 0.04578 0.04620 0.04937 0.04970 Eigenvalues --- 0.05077 0.05123 0.05196 0.05295 0.05327 Eigenvalues --- 0.05389 0.05395 0.05441 0.05480 0.05495 Eigenvalues --- 0.05511 0.05556 0.05574 0.05635 0.05671 Eigenvalues --- 0.05759 0.05772 0.05813 0.05985 0.06027 Eigenvalues --- 0.06122 0.06528 0.06763 0.06897 0.07411 Eigenvalues --- 0.07567 0.08742 0.09196 0.09272 0.09676 Eigenvalues --- 0.09778 0.09885 0.10465 0.10899 0.11755 Eigenvalues --- 0.12109 0.12286 0.12841 0.12973 0.12996 Eigenvalues --- 0.13303 0.13558 0.13832 0.13873 0.14125 Eigenvalues --- 0.14293 0.14563 0.15028 0.15505 0.15660 Eigenvalues --- 0.15732 0.15845 0.15894 0.15954 0.15988 Eigenvalues --- 0.16001 0.16008 0.16009 0.16030 0.16040 Eigenvalues --- 0.16070 0.16081 0.16123 0.16185 0.16220 Eigenvalues --- 0.16276 0.16391 0.16678 0.17027 0.17396 Eigenvalues --- 0.17611 0.17994 0.18204 0.18372 0.19230 Eigenvalues --- 0.20023 0.20511 0.20980 0.21201 0.21530 Eigenvalues --- 0.21786 0.21940 0.22018 0.22056 0.22186 Eigenvalues --- 0.22433 0.22447 0.22763 0.22967 0.23288 Eigenvalues --- 0.23671 0.24234 0.24833 0.24879 0.24902 Eigenvalues --- 0.25060 0.25151 0.25246 0.25445 0.25678 Eigenvalues --- 0.25907 0.26016 0.26168 0.26364 0.26505 Eigenvalues --- 0.26693 0.27051 0.27251 0.27758 0.27988 Eigenvalues --- 0.28219 0.28314 0.29150 0.30549 0.32442 Eigenvalues --- 0.33870 0.33959 0.34040 0.34135 0.34151 Eigenvalues --- 0.34229 0.34230 0.34296 0.34307 0.34342 Eigenvalues --- 0.34432 0.34444 0.34482 0.34491 0.34528 Eigenvalues --- 0.34568 0.34609 0.34646 0.34678 0.34906 Eigenvalues --- 0.35108 0.35362 0.35920 0.36811 0.37219 Eigenvalues --- 0.38455 0.38813 0.39665 0.40199 0.41514 Eigenvalues --- 0.42039 0.43634 0.43978 0.44342 0.45530 Eigenvalues --- 0.46878 0.47727 0.48398 0.49702 0.50042 Eigenvalues --- 0.50707 0.51379 0.51603 0.52266 0.52790 Eigenvalues --- 0.53263 0.54015 0.55390 0.55924 0.57857 Eigenvalues --- 0.58957 0.60992 0.61121 0.61831 0.63439 Eigenvalues --- 0.63988 0.65805 0.66197 0.69325 0.69914 Eigenvalues --- 0.71510 0.76661 0.76896 0.77387 0.78924 Eigenvalues --- 0.83279 0.89101 0.92165 0.93838 0.94490 Eigenvalues --- 0.96659 0.97496 0.98983 0.99276 1.00403 Eigenvalues --- 1.00990 1.01537 1.03873 1.57860 2.82700 Eigenvalues --- 13.495021000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 DIIS coeff's: 1.10204 -0.02227 -0.04808 -0.28551 0.06259 DIIS coeff's: -0.04369 0.34162 -0.06406 -0.01651 -0.05010 DIIS coeff's: 0.06584 -0.08729 0.00808 0.01550 -0.03444 DIIS coeff's: -0.01521 0.02810 -0.01295 0.04748 -0.01529 DIIS coeff's: 0.02416 Cosine: 0.077 > 0.000 Length: 7.183 GDIIS step was calculated using 21 of the last 21 vectors. Iteration 1 RMS(Cart)= 0.02189557 RMS(Int)= 0.00013144 Iteration 2 RMS(Cart)= 0.00016223 RMS(Int)= 0.00012049 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00012049 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.49037 -0.00003 -0.00009 -0.00001 -0.00010 3.49027 R2 2.55042 0.00000 -0.00007 0.00015 0.00009 2.55051 R3 3.13454 0.00003 0.00117 -0.00059 0.00058 3.13512 R4 2.97221 0.00024 0.00099 0.00044 0.00143 2.97364 R5 3.02462 -0.00016 -0.00004 -0.00020 -0.00024 3.02437 R6 2.80704 -0.00029 -0.00072 0.00012 -0.00060 2.80644 R7 3.12184 -0.00218 -0.00301 0.00016 -0.00284 3.11900 R8 3.00055 -0.00084 -0.00049 0.00006 -0.00043 3.00012 R9 3.00406 0.00030 0.00043 0.00013 0.00056 3.00461 R10 2.81541 0.00014 0.00031 0.00001 0.00032 2.81573 R11 3.03520 0.00052 0.00053 0.00042 0.00095 3.03615 R12 3.03729 0.00032 0.00034 0.00023 0.00057 3.03786 R13 3.04272 0.00008 0.00009 0.00002 0.00012 3.04283 R14 2.79924 -0.00002 0.00011 -0.00003 0.00008 2.79932 R15 2.76730 -0.00027 -0.00059 -0.00081 -0.00140 2.76590 R16 2.73772 -0.00032 0.00016 0.00100 0.00115 2.73887 R17 2.72029 0.00008 -0.00004 0.00010 0.00006 2.72035 R18 1.86923 0.00012 0.00040 0.00018 0.00058 1.86981 R19 1.87265 -0.00083 -0.00161 -0.00004 -0.00165 1.87100 R20 1.83626 0.00003 0.00013 -0.00000 0.00013 1.83639 R21 1.83667 0.00001 0.00011 -0.00001 0.00010 1.83677 R22 2.65322 0.00027 -0.00037 0.00068 0.00031 2.65353 R23 1.86454 -0.00000 -0.00036 0.00025 -0.00011 1.86444 R24 2.62379 -0.00022 -0.00004 -0.00032 -0.00037 2.62342 R25 1.86602 -0.00000 0.00017 -0.00015 0.00001 1.86603 R26 2.67059 -0.00129 -0.00052 -0.00002 -0.00064 2.66995 R27 2.72662 -0.00074 -0.00025 -0.00045 -0.00050 2.72612 R28 2.33099 0.00041 0.00023 -0.00001 0.00022 2.33121 R29 2.31779 -0.00002 0.00007 -0.00004 0.00003 2.31782 R30 2.75971 -0.00011 -0.00010 -0.00024 -0.00034 2.75937 R31 2.56381 -0.00014 -0.00011 -0.00009 -0.00020 2.56361 R32 1.90844 0.00002 0.00008 0.00004 0.00011 1.90855 R33 2.75271 0.00000 0.00009 -0.00003 0.00006 2.75277 R34 2.58195 -0.00005 -0.00003 -0.00001 -0.00004 2.58191 R35 1.90871 -0.00003 0.00006 -0.00003 0.00003 1.90875 R36 2.53628 0.00028 0.00033 -0.00016 0.00016 2.53644 R37 1.90703 0.00007 0.00024 -0.00002 0.00021 1.90724 R38 1.92373 0.00021 -0.00028 0.00016 -0.00011 1.92361 R39 2.76945 0.00043 -0.00041 -0.00013 -0.00054 2.76892 R40 2.61261 0.00042 0.00007 0.00001 0.00009 2.61270 R41 2.60407 -0.00001 -0.00020 -0.00009 -0.00029 2.60378 R42 2.61139 0.00002 0.00039 -0.00009 0.00030 2.61169 R43 2.48310 -0.00029 0.00019 -0.00024 -0.00005 2.48305 R44 2.55642 0.00012 0.00000 0.00020 0.00020 2.55663 R45 2.52352 0.00005 -0.00010 0.00005 -0.00005 2.52347 R46 2.54234 -0.00004 -0.00010 -0.00001 -0.00010 2.54224 R47 2.53387 0.00030 0.00025 0.00007 0.00032 2.53419 R48 2.98151 -0.00012 -0.00134 0.00020 -0.00114 2.98037 R49 2.91481 -0.00006 -0.00002 0.00010 0.00008 2.91489 R50 2.90928 0.00013 -0.00006 0.00046 0.00040 2.90968 R51 2.90928 0.00002 0.00039 -0.00018 0.00021 2.90948 R52 2.91092 0.00027 0.00048 0.00047 0.00095 2.91187 R53 2.07649 0.00003 0.00037 0.00009 0.00046 2.07695 R54 2.89846 0.00004 0.00006 -0.00002 0.00005 2.89851 R55 2.06433 0.00001 0.00003 -0.00006 -0.00003 2.06430 R56 2.06788 -0.00000 0.00001 -0.00002 -0.00001 2.06788 R57 2.06449 -0.00001 0.00024 -0.00002 0.00022 2.06471 R58 2.05621 0.00003 -0.00005 -0.00007 -0.00012 2.05609 R59 2.06918 0.00000 0.00003 -0.00002 0.00001 2.06919 R60 2.06549 -0.00002 0.00002 -0.00008 -0.00006 2.06543 R61 2.89976 0.00019 0.00018 0.00027 0.00045 2.90021 R62 2.06234 -0.00002 -0.00002 0.00007 0.00005 2.06239 R63 2.06687 0.00006 0.00014 0.00002 0.00016 2.06704 R64 2.87795 -0.00030 -0.00041 0.00023 -0.00018 2.87777 R65 2.06516 -0.00001 -0.00003 0.00003 0.00001 2.06517 R66 2.06901 -0.00006 -0.00010 -0.00022 -0.00032 2.06869 R67 2.88790 -0.00000 0.00026 -0.00019 0.00006 2.88796 R68 2.07597 0.00002 0.00007 -0.00008 -0.00001 2.07596 R69 2.06964 -0.00004 -0.00012 0.00004 -0.00008 2.06956 R70 2.06844 0.00005 -0.00005 0.00004 -0.00001 2.06843 R71 2.06589 -0.00000 -0.00031 0.00004 -0.00026 2.06563 R72 2.06875 -0.00001 -0.00010 0.00004 -0.00006 2.06869 R73 2.07444 0.00001 0.00004 0.00007 0.00011 2.07455 R74 2.06590 -0.00004 0.00005 -0.00010 -0.00004 2.06586 R75 2.07038 -0.00002 0.00011 -0.00016 -0.00005 2.07033 R76 2.92187 0.00032 -0.00025 0.00008 -0.00044 2.92143 R77 2.07408 0.00006 0.00027 0.00005 0.00032 2.07440 R78 2.91194 0.00003 0.00052 -0.00001 0.00075 2.91269 R79 2.06405 0.00004 -0.00010 0.00020 0.00010 2.06415 R80 2.90052 0.00124 0.00138 -0.00004 0.00129 2.90181 R81 2.08668 0.00001 0.00002 -0.00002 -0.00001 2.08667 R82 2.06729 0.00002 0.00007 0.00003 0.00010 2.06739 R83 2.67467 -0.00023 -0.00053 -0.00008 -0.00060 2.67407 R84 2.63670 0.00057 0.00011 0.00002 0.00013 2.63684 R85 2.04044 -0.00005 -0.00019 -0.00007 -0.00026 2.04018 R86 2.05531 0.00003 0.00010 -0.00000 0.00010 2.05542 A1 1.68313 -0.00001 -0.00012 0.00004 -0.00008 1.68305 A2 1.84141 -0.00221 -0.00207 0.00028 -0.00179 1.83962 A3 1.80007 0.00016 -0.00112 0.00036 -0.00075 1.79932 A4 1.90876 0.00065 0.00015 0.00028 0.00044 1.90920 A5 1.83810 -0.00063 0.00152 0.00099 0.00254 1.84064 A6 2.00987 0.00186 0.00043 -0.00018 0.00026 2.01013 A7 2.04430 -0.00025 0.00056 -0.00153 -0.00095 2.04334 A8 1.81641 -0.00312 -0.00174 0.00045 -0.00130 1.81511 A9 1.81002 0.00221 -0.00049 -0.00039 -0.00088 1.80914 A10 1.91443 -0.00098 0.00066 -0.00141 -0.00077 1.91366 A11 1.80121 0.00100 0.00032 -0.00159 -0.00128 1.79993 A12 2.02622 0.00054 0.00193 0.00071 0.00263 2.02885 A13 2.06794 0.00015 -0.00102 0.00200 0.00099 2.06892 A14 1.77444 -0.00008 -0.00001 -0.00030 -0.00031 1.77414 A15 1.77144 -0.00000 0.00011 -0.00000 0.00011 1.77155 A16 2.03158 0.00009 0.00017 0.00028 0.00044 2.03202 A17 1.79897 0.00006 -0.00023 0.00028 0.00005 1.79903 A18 2.02537 -0.00003 0.00019 -0.00016 0.00003 2.02540 A19 2.02307 -0.00004 -0.00025 -0.00009 -0.00035 2.02272 A20 1.97219 0.00287 0.00077 -0.00032 0.00045 1.97264 A21 2.21237 -0.00493 -0.00192 0.00227 0.00035 2.21272 A22 2.09541 -0.00189 0.00137 -0.00040 0.00097 2.09638 A23 2.07348 -0.00006 -0.00120 0.00048 -0.00072 2.07276 A24 1.89670 -0.00023 -0.00137 -0.00069 -0.00206 1.89464 A25 1.89646 -0.00016 -0.00111 0.00030 -0.00081 1.89565 A26 1.93201 -0.00006 0.00014 -0.00045 -0.00031 1.93170 A27 1.93345 -0.00004 -0.00011 -0.00024 -0.00034 1.93311 A28 1.93360 -0.00018 -0.00214 0.00014 -0.00200 1.93160 A29 1.84633 -0.00009 -0.00015 -0.00002 -0.00017 1.84616 A30 1.93155 0.00068 -0.00066 -0.00058 0.00029 1.93183 A31 2.14075 -0.00005 -0.00037 0.00016 0.00004 2.14079 A32 2.07054 0.00002 -0.00048 0.00017 -0.00006 2.07049 A33 2.06969 0.00003 0.00030 -0.00035 0.00019 2.06988 A34 2.13027 0.00001 0.00010 -0.00015 -0.00005 2.13021 A35 2.07358 0.00003 -0.00009 0.00008 -0.00002 2.07356 A36 2.07699 -0.00004 -0.00013 -0.00021 -0.00034 2.07664 A37 2.05548 0.00001 0.00076 0.00012 0.00099 2.05648 A38 2.13614 0.00017 -0.00022 -0.00050 -0.00060 2.13553 A39 2.09136 -0.00018 -0.00097 0.00024 -0.00062 2.09075 A40 2.22604 0.00254 0.00064 0.00018 0.00081 2.22685 A41 2.19921 -0.00230 -0.00061 -0.00010 -0.00072 2.19850 A42 1.85218 -0.00023 0.00015 -0.00014 0.00002 1.85220 A43 1.82812 -0.00029 -0.00021 -0.00025 -0.00046 1.82767 A44 2.07454 -0.00002 -0.00030 0.00006 -0.00024 2.07430 A45 1.94753 0.00001 0.00008 -0.00008 -0.00000 1.94753 A46 1.81988 0.00012 0.00014 0.00020 0.00034 1.82022 A47 1.96399 -0.00038 -0.00096 -0.00012 -0.00109 1.96290 A48 1.91362 0.00032 0.00068 0.00000 0.00068 1.91429 A49 1.92239 -0.00009 0.00096 0.00048 0.00144 1.92383 A50 1.92278 -0.00000 -0.00071 -0.00047 -0.00118 1.92160 A51 1.91908 0.00004 -0.00011 -0.00009 -0.00020 1.91888 A52 1.98156 0.00020 -0.00040 0.00092 0.00051 1.98207 A53 1.91679 -0.00042 -0.00215 -0.00019 -0.00233 1.91447 A54 1.83655 0.00002 0.00090 0.00017 0.00105 1.83761 A55 1.96582 -0.00003 0.00137 -0.00083 0.00057 1.96639 A56 1.86098 0.00012 0.00095 0.00031 0.00125 1.86223 A57 1.89479 0.00015 -0.00064 -0.00034 -0.00097 1.89382 A58 1.89834 0.00007 0.00008 0.00027 0.00035 1.89869 A59 1.91681 -0.00004 -0.00008 -0.00003 -0.00012 1.91669 A60 1.91304 -0.00000 -0.00011 0.00030 0.00018 1.91323 A61 1.90346 -0.00000 0.00027 -0.00034 -0.00006 1.90340 A62 1.92483 -0.00005 -0.00016 -0.00024 -0.00040 1.92443 A63 1.90731 0.00001 0.00001 0.00004 0.00005 1.90736 A64 1.94841 0.00060 0.00122 -0.00017 0.00104 1.94945 A65 1.82648 0.00025 0.00032 -0.00055 -0.00024 1.82625 A66 1.90879 -0.00053 -0.00015 0.00081 0.00065 1.90944 A67 1.94070 0.00031 -0.00213 -0.00034 -0.00247 1.93823 A68 1.94138 -0.00069 0.00003 0.00034 0.00038 1.94176 A69 1.89398 0.00010 0.00074 -0.00013 0.00062 1.89461 A70 1.95806 -0.00006 0.00002 -0.00036 -0.00034 1.95772 A71 1.88813 0.00001 -0.00043 0.00027 -0.00016 1.88797 A72 1.88191 0.00002 0.00022 -0.00004 0.00017 1.88208 A73 1.92975 0.00002 -0.00004 0.00005 0.00002 1.92977 A74 1.91340 0.00003 0.00024 0.00009 0.00033 1.91373 A75 1.89073 -0.00001 -0.00001 0.00000 -0.00001 1.89073 A76 1.97043 0.00020 0.00074 -0.00000 0.00074 1.97117 A77 1.89619 -0.00002 0.00038 -0.00030 0.00009 1.89628 A78 1.88812 -0.00009 -0.00090 0.00032 -0.00058 1.88754 A79 1.90946 -0.00015 -0.00050 -0.00077 -0.00127 1.90819 A80 1.91607 -0.00004 -0.00019 0.00018 -0.00001 1.91606 A81 1.88137 0.00010 0.00047 0.00061 0.00107 1.88244 A82 1.88916 -0.00195 -0.00055 0.00038 -0.00015 1.88901 A83 1.91371 -0.00045 -0.00088 -0.00002 -0.00087 1.91284 A84 1.88791 0.00168 0.00049 -0.00095 -0.00046 1.88745 A85 1.95981 -0.00008 -0.00159 0.00096 -0.00062 1.95919 A86 1.90738 0.00107 0.00170 -0.00030 0.00140 1.90878 A87 1.90451 -0.00021 0.00086 -0.00014 0.00071 1.90522 A88 1.93271 -0.00011 0.00059 -0.00092 -0.00033 1.93238 A89 1.90897 0.00001 -0.00016 -0.00032 -0.00047 1.90849 A90 1.91525 0.00005 0.00017 0.00057 0.00074 1.91598 A91 1.88181 -0.00000 -0.00065 -0.00063 -0.00127 1.88054 A92 1.95059 0.00006 0.00002 0.00101 0.00103 1.95162 A93 1.87292 -0.00001 -0.00002 0.00028 0.00026 1.87317 A94 1.94521 0.00007 -0.00013 0.00028 0.00016 1.94536 A95 1.92613 0.00003 0.00038 0.00018 0.00056 1.92669 A96 1.93877 -0.00003 -0.00048 -0.00002 -0.00051 1.93826 A97 1.88700 -0.00005 -0.00017 -0.00006 -0.00023 1.88677 A98 1.88058 -0.00001 0.00031 -0.00004 0.00027 1.88084 A99 1.88399 -0.00002 0.00010 -0.00036 -0.00026 1.88373 A100 1.94875 -0.00002 0.00034 -0.00033 0.00001 1.94876 A101 1.93160 -0.00009 -0.00036 -0.00042 -0.00078 1.93082 A102 1.93363 0.00002 -0.00009 0.00035 0.00026 1.93390 A103 1.87712 0.00005 -0.00001 0.00011 0.00010 1.87722 A104 1.89059 0.00002 -0.00011 0.00028 0.00017 1.89076 A105 1.87968 0.00003 0.00023 0.00003 0.00026 1.87994 A106 1.87528 -0.00172 -0.00053 0.00013 -0.00060 1.87468 A107 1.85609 -0.00025 -0.00114 0.00101 0.00027 1.85636 A108 1.93401 0.00041 0.00004 -0.00031 -0.00034 1.93367 A109 1.98434 0.00207 0.00144 -0.00046 0.00081 1.98515 A110 1.89866 -0.00012 0.00038 -0.00009 0.00037 1.89903 A111 1.91511 -0.00041 -0.00025 -0.00026 -0.00054 1.91457 A112 1.93551 -0.00090 -0.00130 -0.00020 -0.00181 1.93370 A113 1.84515 0.00024 -0.00008 0.00084 0.00159 1.84674 A114 1.88692 -0.00029 0.00092 -0.00087 -0.00017 1.88675 A115 1.95365 0.00039 0.00059 0.00128 0.00151 1.95515 A116 1.90660 0.00027 -0.00022 -0.00018 -0.00019 1.90640 A117 1.93446 0.00025 0.00009 -0.00093 -0.00097 1.93349 A118 2.02119 -0.00005 0.00007 -0.00026 -0.00040 2.02079 A119 1.97141 0.00025 0.00019 -0.00040 -0.00041 1.97100 A120 1.96217 0.00009 0.00012 0.00042 0.00062 1.96279 A121 1.75600 0.00009 0.00026 0.00024 0.00094 1.75693 A122 1.87069 -0.00006 -0.00037 0.00020 -0.00019 1.87050 A123 1.86530 -0.00037 -0.00030 -0.00021 -0.00057 1.86473 A124 1.92845 0.00012 0.00069 -0.00024 0.00029 1.92874 A125 1.88724 0.00054 0.00107 -0.00075 0.00011 1.88735 A126 1.91595 -0.00015 -0.00025 0.00006 -0.00004 1.91591 A127 1.78838 -0.00079 0.00047 0.00019 0.00150 1.78988 A128 1.98517 0.00029 -0.00068 0.00085 -0.00013 1.98504 A129 1.95348 -0.00001 -0.00116 -0.00019 -0.00165 1.95183 A130 2.12427 0.00012 0.00037 -0.00030 0.00008 2.12434 A131 2.12607 -0.00034 -0.00115 0.00021 -0.00093 2.12514 A132 2.03285 0.00022 0.00076 0.00009 0.00085 2.03370 A133 2.13758 0.00003 -0.00008 0.00032 0.00023 2.13781 A134 2.13070 -0.00016 -0.00044 -0.00017 -0.00061 2.13010 A135 2.01483 0.00013 0.00055 -0.00016 0.00038 2.01521 A136 2.07746 0.00018 -0.00021 0.00042 0.00021 2.07767 A137 2.14414 -0.00007 -0.00010 -0.00026 -0.00037 2.14378 A138 2.06157 -0.00011 0.00031 -0.00015 0.00016 2.06174 A139 2.24108 0.00058 0.00035 0.00005 0.00039 2.24147 A140 1.83927 -0.00025 -0.00010 -0.00013 -0.00023 1.83905 A141 2.20278 -0.00032 -0.00023 0.00007 -0.00017 2.20261 A142 2.31899 -0.00052 -0.00015 -0.00029 -0.00045 2.31854 A143 1.92952 0.00020 0.00007 0.00020 0.00026 1.92978 A144 2.03468 0.00032 0.00009 0.00010 0.00019 2.03487 A145 1.97549 0.00057 0.00012 0.00032 0.00043 1.97592 A146 2.11443 -0.00038 0.00028 -0.00048 -0.00021 2.11421 A147 2.19320 -0.00019 -0.00037 0.00017 -0.00020 2.19300 A148 2.24525 0.00012 0.00004 0.00000 0.00006 2.24531 A149 2.01880 -0.00006 -0.00009 0.00013 0.00006 2.01886 A150 2.01913 -0.00006 -0.00001 -0.00012 -0.00011 2.01902 D1 3.04257 0.00001 -0.00190 -0.00104 -0.00294 3.03962 D2 0.96068 -0.00001 -0.00224 -0.00077 -0.00301 0.95767 D3 -1.13493 -0.00001 -0.00212 -0.00098 -0.00310 -1.13804 D4 -3.11093 -0.00244 0.00019 0.00314 0.00331 -3.10762 D5 1.24792 -0.00104 -0.00039 0.00182 0.00144 1.24936 D6 -0.93959 -0.00119 -0.00050 0.00327 0.00278 -0.93680 D7 -0.54602 0.00072 -0.00925 0.00406 -0.00519 -0.55121 D8 1.35104 -0.00020 -0.01069 0.00495 -0.00573 1.34532 D9 -2.65250 0.00035 -0.00824 0.00361 -0.00464 -2.65713 D10 -0.88920 -0.00099 0.00304 0.00072 0.00376 -0.88543 D11 -2.81599 0.00159 0.00519 -0.00007 0.00511 -2.81088 D12 1.20767 -0.00019 0.00275 0.00048 0.00324 1.21090 D13 -3.11983 0.00093 0.00177 -0.00137 0.00040 -3.11943 D14 1.28422 0.00015 0.00219 0.00033 0.00251 1.28673 D15 -0.94093 -0.00087 0.00334 -0.00103 0.00232 -0.93861 D16 2.12739 -0.00415 0.00826 -0.00685 0.00142 2.12881 D17 -2.27011 -0.00245 0.00728 -0.00766 -0.00039 -2.27050 D18 0.02196 -0.00100 0.00762 -0.00582 0.00179 0.02375 D19 -0.81105 -0.00122 -0.01503 -0.00089 -0.01593 -0.82698 D20 -2.70154 0.00109 -0.01310 -0.00072 -0.01381 -2.71536 D21 1.31467 -0.00065 -0.01524 -0.00177 -0.01700 1.29767 D22 3.11762 -0.00002 -0.00148 -0.00206 -0.00354 3.11408 D23 -1.31336 0.00002 -0.00169 -0.00185 -0.00354 -1.31690 D24 0.89949 0.00003 -0.00182 -0.00180 -0.00362 0.89587 D25 -1.67262 -0.00018 0.00155 -0.00409 -0.00253 -1.67515 D26 2.77999 -0.00017 0.00150 -0.00407 -0.00257 2.77741 D27 0.54955 -0.00014 0.00188 -0.00407 -0.00219 0.54736 D28 2.81049 -0.00000 -0.00215 -0.00168 -0.00383 2.80666 D29 -1.63981 -0.00007 -0.00218 -0.00193 -0.00411 -1.64392 D30 0.59208 -0.00010 -0.00229 -0.00197 -0.00426 0.58782 D31 -2.08190 0.00129 0.00462 0.00010 0.00472 -2.07718 D32 2.10032 0.00044 0.00634 0.00094 0.00728 2.10760 D33 0.07411 0.00045 0.00539 0.00100 0.00638 0.08050 D34 -2.68484 0.00130 0.00547 0.00130 0.00677 -2.67807 D35 -0.54159 -0.00031 0.00266 0.00271 0.00537 -0.53622 D36 1.53355 0.00018 0.00348 0.00197 0.00545 1.53900 D37 -1.49834 -0.00021 0.00298 0.00125 0.00461 -1.49374 D38 2.84055 0.00038 0.00147 0.00154 0.00264 2.84319 D39 0.70491 0.00014 0.00240 0.00221 0.00462 0.70953 D40 -1.27559 0.00018 -0.01267 0.00415 -0.00849 -1.28408 D41 0.94271 -0.00005 -0.01282 0.00360 -0.00924 0.93348 D42 2.97898 -0.00007 -0.01413 0.00320 -0.01093 2.96806 D43 1.11964 -0.00011 -0.00102 0.00029 -0.00087 1.11877 D44 3.13152 0.00016 -0.00048 0.00012 -0.00022 3.13130 D45 -1.03895 -0.00007 -0.00066 -0.00014 -0.00080 -1.03975 D46 -2.42741 -0.00113 -0.01057 0.00169 -0.00892 -2.43633 D47 -0.29666 0.00024 -0.00977 0.00177 -0.00814 -0.30480 D48 1.78370 -0.00018 -0.01073 0.00189 -0.00881 1.77489 D49 1.99931 -0.00032 0.01303 0.00137 0.01438 2.01369 D50 -0.12168 -0.00043 0.01311 -0.00058 0.01259 -0.10910 D51 -2.19410 -0.00070 0.01256 0.00049 0.01297 -2.18113 D52 -1.38330 -0.00005 -0.00000 -0.00260 -0.00260 -1.38590 D53 2.77859 0.00002 -0.00013 -0.00142 -0.00154 2.77704 D54 0.74071 -0.00004 -0.00039 -0.00215 -0.00255 0.73816 D55 1.83061 -0.00001 -0.00327 -0.00220 -0.00548 1.82513 D56 -0.29069 0.00006 -0.00340 -0.00102 -0.00442 -0.29510 D57 -2.32857 0.00000 -0.00367 -0.00175 -0.00542 -2.33399 D58 0.01908 0.00009 0.00033 0.00046 0.00081 0.01989 D59 -3.12110 0.00006 0.00102 0.00026 0.00127 -3.11983 D60 3.08839 0.00005 0.00358 0.00009 0.00367 3.09206 D61 -0.05179 0.00002 0.00427 -0.00012 0.00414 -0.04766 D62 1.45615 0.00000 -0.00154 -0.00137 -0.00291 1.45324 D63 -2.69375 -0.00000 -0.00187 -0.00135 -0.00322 -2.69697 D64 -0.65245 -0.00000 -0.00199 -0.00123 -0.00322 -0.65567 D65 -1.61110 0.00005 0.00027 0.00316 0.00343 -1.60767 D66 0.52218 0.00005 -0.00006 0.00318 0.00312 0.52530 D67 2.56348 0.00005 -0.00018 0.00330 0.00312 2.56660 D68 0.03303 0.00005 0.00232 0.00155 0.00387 0.03690 D69 -3.09620 0.00002 0.00145 0.00247 0.00392 -3.09228 D70 3.10014 -0.00000 0.00052 -0.00298 -0.00247 3.09767 D71 -0.02909 -0.00003 -0.00035 -0.00206 -0.00242 -0.03151 D72 0.02209 0.00005 -0.00172 0.00452 0.00281 0.02490 D73 -3.11724 0.00001 -0.00128 0.00252 0.00125 -3.11599 D74 -3.14101 -0.00010 -0.00371 -0.00338 -0.00709 3.13508 D75 0.00284 -0.00014 -0.00327 -0.00539 -0.00866 -0.00582 D76 2.85710 0.00013 -0.00252 0.00210 -0.00028 2.85682 D77 0.80822 0.00036 -0.00159 0.00104 -0.00069 0.80753 D78 -1.33139 -0.00043 -0.00257 0.00176 -0.00082 -1.33222 D79 -0.41572 0.00021 -0.00066 0.00143 0.00091 -0.41481 D80 -2.46460 0.00045 0.00027 0.00037 0.00050 -2.46410 D81 1.67897 -0.00035 -0.00071 0.00109 0.00037 1.67934 D82 -0.10541 -0.00014 0.00108 -0.00155 -0.00048 -0.10589 D83 3.04685 -0.00021 0.00001 -0.00003 -0.00004 3.04682 D84 -3.13659 -0.00003 -0.00045 -0.00098 -0.00143 -3.13801 D85 0.01567 -0.00010 -0.00152 0.00054 -0.00098 0.01469 D86 -3.05313 -0.00019 -0.00055 0.00079 0.00023 -3.05290 D87 0.10081 -0.00020 -0.00169 0.00005 -0.00165 0.09916 D88 -0.01975 0.00010 0.00102 0.00026 0.00128 -0.01847 D89 3.13419 0.00009 -0.00013 -0.00048 -0.00060 3.13359 D90 3.13860 -0.00003 -0.00130 0.00003 -0.00127 3.13733 D91 -0.00391 -0.00001 -0.00098 0.00129 0.00031 -0.00360 D92 0.01463 -0.00006 -0.00003 -0.00095 -0.00098 0.01364 D93 -3.13998 -0.00005 0.00118 -0.00017 0.00100 -3.13898 D94 3.14050 -0.00006 0.00135 -0.00261 -0.00125 3.13925 D95 -0.00325 -0.00002 0.00093 -0.00070 0.00023 -0.00301 D96 0.00018 0.00010 0.00107 0.00185 0.00293 0.00311 D97 -3.13653 -0.00016 -0.00234 -0.00066 -0.00300 -3.13954 D98 -3.13343 -0.00003 -0.00037 0.00137 0.00100 -3.13244 D99 -0.00459 0.00005 0.00092 -0.00045 0.00047 -0.00412 D100 0.00361 -0.00011 -0.00196 -0.00124 -0.00319 0.00042 D101 3.14033 0.00015 0.00146 0.00128 0.00274 -3.14012 D102 -0.66771 -0.00001 -0.00805 -0.00177 -0.00982 -0.67754 D103 -2.86014 0.00043 -0.00597 -0.00157 -0.00754 -2.86768 D104 1.34650 0.00019 -0.00661 -0.00088 -0.00748 1.33902 D105 1.41543 -0.00024 -0.00730 -0.00114 -0.00845 1.40698 D106 -0.77700 0.00020 -0.00522 -0.00094 -0.00616 -0.78316 D107 -2.85354 -0.00004 -0.00586 -0.00025 -0.00610 -2.85965 D108 -2.72610 -0.00023 -0.00763 -0.00133 -0.00896 -2.73506 D109 1.36466 0.00022 -0.00555 -0.00113 -0.00668 1.35798 D110 -0.71189 -0.00002 -0.00619 -0.00044 -0.00662 -0.71851 D111 -2.87787 -0.00116 -0.00632 -0.00361 -0.00993 -2.88781 D112 -0.84522 -0.00027 -0.00654 -0.00462 -0.01115 -0.85636 D113 1.26786 -0.00041 -0.00701 -0.00478 -0.01179 1.25607 D114 1.29420 -0.00073 -0.00576 -0.00383 -0.00959 1.28460 D115 -2.95633 0.00015 -0.00598 -0.00483 -0.01081 -2.96714 D116 -0.84326 0.00002 -0.00645 -0.00499 -0.01145 -0.85471 D117 -0.82579 -0.00072 -0.00579 -0.00372 -0.00952 -0.83530 D118 1.20687 0.00016 -0.00601 -0.00473 -0.01073 1.19614 D119 -2.96324 0.00003 -0.00649 -0.00489 -0.01137 -2.97461 D120 -0.93444 0.00010 -0.00067 -0.00433 -0.00500 -0.93944 D121 -3.03136 0.00010 -0.00063 -0.00456 -0.00519 -3.03656 D122 1.16288 0.00012 -0.00069 -0.00421 -0.00490 1.15798 D123 1.08799 -0.00004 -0.00047 -0.00385 -0.00432 1.08367 D124 -1.00894 -0.00004 -0.00043 -0.00408 -0.00451 -1.01345 D125 -3.09788 -0.00002 -0.00049 -0.00373 -0.00422 -3.10210 D126 -3.07302 -0.00008 -0.00079 -0.00419 -0.00498 -3.07800 D127 1.11324 -0.00008 -0.00074 -0.00442 -0.00517 1.10808 D128 -0.97570 -0.00006 -0.00081 -0.00407 -0.00488 -0.98058 D129 1.00987 0.00020 -0.00216 -0.00062 -0.00278 1.00709 D130 3.10034 0.00018 -0.00219 -0.00099 -0.00317 3.09717 D131 -1.09905 0.00018 -0.00219 -0.00100 -0.00319 -1.10224 D132 -0.98330 -0.00012 -0.00232 -0.00060 -0.00292 -0.98622 D133 1.10717 -0.00014 -0.00234 -0.00097 -0.00331 1.10386 D134 -3.09222 -0.00014 -0.00235 -0.00098 -0.00333 -3.09555 D135 -3.10525 -0.00004 -0.00299 -0.00083 -0.00383 -3.10907 D136 -1.01478 -0.00005 -0.00301 -0.00120 -0.00422 -1.01899 D137 1.06902 -0.00006 -0.00302 -0.00121 -0.00423 1.06478 D138 -0.68343 -0.00002 0.00681 -0.00282 0.00400 -0.67943 D139 2.45675 0.00001 0.00616 -0.00262 0.00353 2.46029 D140 1.54366 -0.00012 0.00563 -0.00239 0.00325 1.54691 D141 -1.59934 -0.00009 0.00498 -0.00219 0.00279 -1.59655 D142 -2.68280 0.00011 0.00723 -0.00273 0.00451 -2.67828 D143 0.45738 0.00014 0.00659 -0.00253 0.00405 0.46144 D144 3.08680 -0.00000 -0.00192 0.00079 -0.00113 3.08567 D145 0.97737 0.00001 -0.00136 0.00066 -0.00070 0.97666 D146 -1.10606 -0.00000 -0.00148 0.00056 -0.00091 -1.10697 D147 -1.10618 -0.00001 -0.00182 0.00071 -0.00110 -1.10728 D148 3.06757 0.00001 -0.00125 0.00058 -0.00068 3.06690 D149 0.98415 -0.00000 -0.00137 0.00048 -0.00089 0.98326 D150 0.98839 -0.00002 -0.00173 0.00040 -0.00133 0.98706 D151 -1.12104 -0.00000 -0.00117 0.00027 -0.00090 -1.12194 D152 3.07872 -0.00002 -0.00129 0.00018 -0.00111 3.07760 D153 -2.99240 0.00003 0.00453 -0.00062 0.00391 -2.98849 D154 -0.92094 -0.00003 0.00401 -0.00216 0.00185 -0.91909 D155 1.12927 -0.00001 0.00398 -0.00168 0.00231 1.13158 D156 -0.87861 0.00004 0.00516 -0.00155 0.00362 -0.87499 D157 1.19285 -0.00002 0.00464 -0.00308 0.00156 1.19440 D158 -3.04013 -0.00000 0.00461 -0.00260 0.00202 -3.03811 D159 1.18263 0.00004 0.00532 -0.00116 0.00416 1.18679 D160 -3.02909 -0.00002 0.00479 -0.00269 0.00210 -3.02699 D161 -0.97889 0.00000 0.00477 -0.00221 0.00256 -0.97633 D162 1.00672 -0.00222 -0.00021 0.00187 0.00133 1.00805 D163 3.06272 -0.00226 -0.00079 0.00361 0.00311 3.06583 D164 -1.07124 -0.00149 -0.00043 0.00317 0.00275 -1.06849 D165 -1.10824 -0.00029 0.00220 0.00103 0.00292 -1.10532 D166 0.94776 -0.00033 0.00162 0.00277 0.00470 0.95246 D167 3.09698 0.00044 0.00198 0.00233 0.00434 3.10132 D168 3.05908 -0.00072 0.00101 0.00078 0.00146 3.06055 D169 -1.16811 -0.00076 0.00042 0.00253 0.00324 -1.16486 D170 0.98111 0.00002 0.00078 0.00209 0.00289 0.98401 D171 0.59113 0.00002 0.00309 0.01088 0.01397 0.60510 D172 -2.56278 0.00004 0.00396 0.00997 0.01393 -2.54885 D173 -1.49671 0.00007 0.00334 0.01220 0.01553 -1.48118 D174 1.63256 0.00009 0.00420 0.01129 0.01549 1.64805 D175 2.73223 0.00005 0.00375 0.01167 0.01542 2.74765 D176 -0.42167 0.00008 0.00461 0.01076 0.01537 -0.40630 D177 2.71584 0.00023 0.00258 -0.00269 -0.00002 2.71582 D178 0.58490 -0.00011 0.00213 -0.00223 0.00005 0.58495 D179 -1.36173 0.00027 0.00248 -0.00216 0.00035 -1.36138 D180 -1.50737 -0.00087 0.00199 -0.00214 -0.00012 -1.50748 D181 2.64487 -0.00122 0.00154 -0.00167 -0.00005 2.64482 D182 0.69825 -0.00083 0.00189 -0.00160 0.00025 0.69850 D183 0.62316 0.00011 0.00333 -0.00277 0.00053 0.62369 D184 -1.50778 -0.00023 0.00288 -0.00230 0.00060 -1.50718 D185 2.82878 0.00015 0.00323 -0.00224 0.00090 2.82968 D186 -1.52048 -0.00011 -0.01302 -0.00003 -0.01315 -1.53363 D187 0.48691 0.00015 -0.01124 -0.00089 -0.01212 0.47479 D188 2.59875 -0.00021 -0.01270 -0.00055 -0.01323 2.58553 D189 2.65346 0.00062 -0.01172 -0.00104 -0.01281 2.64064 D190 -1.62233 0.00088 -0.00994 -0.00190 -0.01179 -1.63412 D191 0.48951 0.00051 -0.01140 -0.00156 -0.01289 0.47661 D192 0.52008 -0.00019 -0.01192 -0.00105 -0.01293 0.50715 D193 2.52747 0.00007 -0.01014 -0.00191 -0.01191 2.51556 D194 -1.64387 -0.00030 -0.01160 -0.00157 -0.01301 -1.65688 D195 -0.76142 -0.00007 0.00650 0.00203 0.00855 -0.75287 D196 -2.79860 -0.00005 0.00501 0.00252 0.00746 -2.79114 D197 1.35107 0.00009 0.00614 0.00149 0.00755 1.35862 D198 1.40415 0.00006 0.00685 0.00166 0.00846 1.41261 D199 -0.63303 0.00008 0.00536 0.00215 0.00737 -0.62566 D200 -2.76654 0.00022 0.00649 0.00112 0.00745 -2.75908 D201 -2.92825 -0.00009 0.00645 0.00191 0.00845 -2.91980 D202 1.31775 -0.00007 0.00496 0.00240 0.00735 1.32511 D203 -0.81576 0.00007 0.00609 0.00137 0.00744 -0.80832 D204 -0.00093 0.00004 -0.00184 0.00260 0.00076 -0.00017 D205 -3.14157 0.00002 -0.00218 0.00128 -0.00090 3.14072 D206 -3.14028 -0.00001 -0.00141 0.00061 -0.00079 -3.14107 D207 0.00227 -0.00003 -0.00174 -0.00071 -0.00245 -0.00018 D208 -0.00769 0.00007 0.00159 -0.00115 0.00044 -0.00725 D209 3.13316 0.00009 0.00186 -0.00012 0.00174 3.13489 D210 -3.13892 -0.00001 0.00054 0.00033 0.00087 -3.13805 D211 0.00192 0.00001 0.00081 0.00136 0.00216 0.00409 Item Value Threshold Converged? Maximum Force 0.004932 0.002500 NO RMS Force 0.000635 0.001667 YES Maximum Displacement 0.080258 0.010000 NO RMS Displacement 0.021842 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H36N7O16P3S)] Deg. of freedom 246 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -12.200701 -1.690390 -1.866251 2 15 0 0.760635 4.086140 -0.628355 3 15 0 3.336813 3.151635 -0.957719 4 15 0 8.109812 -1.726932 0.284754 5 8 0 1.971834 3.122984 -0.030265 6 8 0 -0.418601 3.965768 0.406568 7 8 0 4.322945 2.149188 -0.220760 8 8 0 6.547720 -2.102610 0.294206 9 8 0 0.271502 3.289056 -1.927116 10 8 0 3.971565 4.576028 -0.647544 11 8 0 8.689620 -2.721210 1.407032 12 8 0 8.595473 -2.407798 -1.091216 13 8 0 -1.388227 0.535144 2.532657 14 8 0 4.576117 -3.549869 -0.865600 15 8 0 4.006115 -0.434478 0.851339 16 8 0 1.281302 5.461460 -0.835557 17 8 0 2.991145 2.818159 -2.368205 18 8 0 8.444110 -0.293345 0.450389 19 8 0 -3.536569 -0.724799 1.275130 20 8 0 -8.856847 -0.477363 1.398788 21 7 0 -4.907728 0.819431 2.200901 22 7 0 -8.311081 -1.193340 -0.689478 23 7 0 -2.245947 -3.081179 -0.038575 24 7 0 2.174830 -1.816551 0.507295 25 7 0 0.040227 -1.243876 0.916768 26 7 0 -0.562376 -4.448128 -0.870457 27 7 0 1.786433 -3.937058 -0.669958 28 6 0 -2.166610 2.269891 0.915686 29 6 0 -2.490217 1.299040 2.115732 30 6 0 -10.633382 -0.796833 -1.470817 31 6 0 -0.750843 2.798479 1.224690 32 6 0 -9.604007 -1.809900 -0.954386 33 6 0 -6.126715 0.037950 2.012411 34 6 0 4.857564 1.003046 -0.928680 35 6 0 -6.662454 0.102462 0.575676 36 6 0 -2.180482 1.548814 -0.444698 37 6 0 -3.174850 3.433410 0.903641 38 6 0 3.636484 -1.774983 0.601071 39 6 0 5.180534 -0.079534 0.092490 40 6 0 4.355866 -2.188848 -0.703225 41 6 0 5.656978 -1.382969 -0.578142 42 6 0 -3.684611 0.370583 1.822896 43 6 0 -8.042961 -0.546607 0.483806 44 6 0 -0.938259 -3.321984 -0.221709 45 6 0 1.392134 -2.825014 -0.023661 46 6 0 0.074562 -2.446382 0.236437 47 6 0 1.301939 -0.909073 1.066801 48 6 0 0.739531 -4.682519 -1.052917 49 1 0 -12.933541 -0.592666 -2.148305 50 1 0 1.063237 3.069157 -2.478324 51 1 0 3.258522 5.260105 -0.709921 52 1 0 8.753007 -2.270143 2.265444 53 1 0 9.436686 -2.022027 -1.388339 54 1 0 -1.190388 -0.176625 1.878700 55 1 0 3.680534 -3.961651 -0.924326 56 1 0 -4.969821 1.703823 2.684658 57 1 0 -7.616432 -1.185087 -1.422707 58 1 0 -2.903403 -3.768211 -0.376746 59 1 0 -2.584636 -2.253177 0.447110 60 1 0 -2.744679 1.934104 2.975913 61 1 0 -10.818455 -0.049722 -0.695658 62 1 0 -10.257256 -0.299213 -2.369892 63 1 0 -0.681171 3.154747 2.255216 64 1 0 0.000250 2.025842 1.073976 65 1 0 -9.456174 -2.613620 -1.683173 66 1 0 -9.960895 -2.253313 -0.021320 67 1 0 -6.889125 0.409435 2.699301 68 1 0 -5.910740 -1.000237 2.280707 69 1 0 4.135872 0.664679 -1.676322 70 1 0 5.778566 1.312937 -1.432757 71 1 0 -6.765673 1.153312 0.272561 72 1 0 -5.946353 -0.365396 -0.108204 73 1 0 -3.164359 3.988382 1.850778 74 1 0 -1.518791 0.676900 -0.442546 75 1 0 -1.849232 2.224651 -1.237383 76 1 0 -3.188157 1.202762 -0.696117 77 1 0 -2.937404 4.140527 0.104453 78 1 0 -4.192140 3.065003 0.731371 79 1 0 3.957026 -2.427598 1.423475 80 1 0 5.933842 0.295882 0.788707 81 1 0 3.787427 -1.750450 -1.542262 82 1 0 6.135116 -1.228870 -1.549997 83 1 0 1.662392 -0.019371 1.560840 84 1 0 0.983329 -5.601067 -1.581953 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0816595 0.0209164 0.0178793 808 basis functions, 1584 primitive gaussians, 808 cartesian basis functions 200 alpha electrons 200 beta electrons nuclear repulsion energy 7637.0430784786 Hartrees. NAtoms= 84 NActive= 84 NUniq= 84 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) (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) (A) (A) (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= 9.98D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -3831.30190262 A.U. after 11 cycles Convg = 0.6308D-08 -V/T = 2.0071 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.006321798 RMS 0.000905467 Step number 74 out of a maximum of 457 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-1.81D-01 RLast= 9.15D-02 DXMaxT set to 2.50D-01 Eigenvalues --- 0.00202 0.00237 0.00258 0.00265 0.00280 Eigenvalues --- 0.00309 0.00348 0.00408 0.00459 0.00646 Eigenvalues --- 0.00739 0.00787 0.00878 0.00920 0.01206 Eigenvalues --- 0.01438 0.01548 0.01725 0.01903 0.01937 Eigenvalues --- 0.02065 0.02135 0.02168 0.02223 0.02247 Eigenvalues --- 0.02342 0.02397 0.02453 0.02483 0.02546 Eigenvalues --- 0.02649 0.02685 0.02808 0.02864 0.02946 Eigenvalues --- 0.02968 0.03107 0.03327 0.03399 0.03615 Eigenvalues --- 0.03736 0.03964 0.04230 0.04412 0.04495 Eigenvalues --- 0.04514 0.04542 0.04601 0.04930 0.04967 Eigenvalues --- 0.05073 0.05133 0.05193 0.05293 0.05323 Eigenvalues --- 0.05374 0.05391 0.05438 0.05479 0.05488 Eigenvalues --- 0.05509 0.05558 0.05575 0.05637 0.05668 Eigenvalues --- 0.05772 0.05773 0.05819 0.05928 0.06030 Eigenvalues --- 0.06050 0.06537 0.06783 0.06987 0.07401 Eigenvalues --- 0.07595 0.08718 0.09207 0.09275 0.09692 Eigenvalues --- 0.09779 0.09886 0.10443 0.10902 0.11764 Eigenvalues --- 0.12093 0.12272 0.12847 0.12971 0.12997 Eigenvalues --- 0.13287 0.13562 0.13819 0.13899 0.14121 Eigenvalues --- 0.14289 0.14531 0.14989 0.15524 0.15620 Eigenvalues --- 0.15726 0.15841 0.15904 0.15954 0.15988 Eigenvalues --- 0.15997 0.16008 0.16011 0.16032 0.16045 Eigenvalues --- 0.16062 0.16082 0.16122 0.16190 0.16235 Eigenvalues --- 0.16266 0.16402 0.16653 0.17019 0.17260 Eigenvalues --- 0.17520 0.17959 0.18373 0.18462 0.19172 Eigenvalues --- 0.20007 0.20435 0.20879 0.21223 0.21491 Eigenvalues --- 0.21782 0.21940 0.22006 0.22085 0.22273 Eigenvalues --- 0.22450 0.22533 0.22766 0.22951 0.23289 Eigenvalues --- 0.23659 0.24235 0.24627 0.24880 0.24909 Eigenvalues --- 0.25047 0.25226 0.25281 0.25436 0.25702 Eigenvalues --- 0.25885 0.26015 0.26261 0.26377 0.26504 Eigenvalues --- 0.26841 0.26934 0.27283 0.27731 0.27925 Eigenvalues --- 0.28078 0.28361 0.29168 0.30619 0.32772 Eigenvalues --- 0.33869 0.33952 0.34043 0.34142 0.34151 Eigenvalues --- 0.34227 0.34236 0.34294 0.34307 0.34341 Eigenvalues --- 0.34425 0.34441 0.34483 0.34489 0.34527 Eigenvalues --- 0.34566 0.34608 0.34641 0.34678 0.34918 Eigenvalues --- 0.35137 0.35414 0.35917 0.36764 0.37227 Eigenvalues --- 0.38413 0.38820 0.39670 0.40184 0.41520 Eigenvalues --- 0.42279 0.43626 0.44026 0.44343 0.45612 Eigenvalues --- 0.46873 0.47783 0.48352 0.49624 0.50015 Eigenvalues --- 0.50709 0.51376 0.51634 0.52271 0.52750 Eigenvalues --- 0.53268 0.54013 0.55426 0.55974 0.57973 Eigenvalues --- 0.59343 0.61083 0.61221 0.62340 0.63798 Eigenvalues --- 0.64019 0.65854 0.67091 0.69343 0.70327 Eigenvalues --- 0.72175 0.75743 0.76669 0.77345 0.78761 Eigenvalues --- 0.81386 0.89106 0.92092 0.93830 0.94478 Eigenvalues --- 0.96654 0.97429 0.98983 0.99323 1.00376 Eigenvalues --- 1.01026 1.01586 1.03821 1.67940 2.74062 Eigenvalues --- 12.511941000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 DIIS coeff's: 0.97908 0.34278 -0.21982 -0.01560 -0.23311 DIIS coeff's: 0.04967 0.03469 0.06634 0.01870 0.02119 DIIS coeff's: -0.05357 0.06932 -0.04252 0.02900 -0.08998 DIIS coeff's: 0.05097 -0.06737 0.02527 -0.01023 0.04713 DIIS coeff's: -0.02645 0.02454 Cosine: 0.685 > 0.000 Length: 1.553 GDIIS step was calculated using 22 of the last 22 vectors. Iteration 1 RMS(Cart)= 0.01645950 RMS(Int)= 0.00004019 Iteration 2 RMS(Cart)= 0.00023069 RMS(Int)= 0.00002481 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00002481 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.49027 -0.00002 -0.00009 -0.00000 -0.00010 3.49017 R2 2.55051 -0.00002 0.00001 -0.00004 -0.00003 2.55047 R3 3.13512 -0.00008 -0.00038 0.00012 -0.00026 3.13485 R4 2.97364 -0.00024 -0.00003 0.00021 0.00018 2.97382 R5 3.02437 -0.00011 -0.00023 -0.00037 -0.00060 3.02377 R6 2.80644 -0.00004 0.00027 0.00017 0.00044 2.80688 R7 3.11900 -0.00141 0.00080 -0.00024 0.00056 3.11956 R8 3.00012 -0.00099 0.00017 -0.00026 -0.00008 3.00004 R9 3.00461 0.00026 -0.00056 0.00007 -0.00050 3.00412 R10 2.81573 0.00002 0.00017 0.00004 0.00021 2.81594 R11 3.03615 0.00019 0.00032 0.00033 0.00066 3.03680 R12 3.03786 0.00010 0.00025 0.00015 0.00040 3.03827 R13 3.04283 0.00004 0.00006 -0.00004 0.00002 3.04286 R14 2.79932 -0.00006 0.00003 -0.00007 -0.00004 2.79928 R15 2.76590 0.00012 -0.00012 -0.00060 -0.00073 2.76517 R16 2.73887 -0.00070 0.00050 0.00044 0.00094 2.73981 R17 2.72035 0.00004 0.00001 0.00008 0.00009 2.72044 R18 1.86981 0.00001 0.00033 0.00009 0.00043 1.87024 R19 1.87100 -0.00026 -0.00002 0.00013 0.00010 1.87110 R20 1.83639 -0.00003 0.00009 -0.00003 0.00006 1.83645 R21 1.83677 -0.00003 0.00007 -0.00004 0.00004 1.83681 R22 2.65353 -0.00005 -0.00048 0.00036 -0.00012 2.65341 R23 1.86444 0.00002 0.00033 0.00008 0.00040 1.86484 R24 2.62342 -0.00003 -0.00001 -0.00004 -0.00006 2.62337 R25 1.86603 -0.00005 0.00023 -0.00021 0.00003 1.86606 R26 2.66995 -0.00182 -0.00025 0.00021 -0.00007 2.66988 R27 2.72612 -0.00112 0.00028 -0.00018 0.00006 2.72618 R28 2.33121 0.00058 0.00038 -0.00010 0.00028 2.33149 R29 2.31782 -0.00002 -0.00002 0.00003 0.00002 2.31784 R30 2.75937 -0.00011 0.00003 -0.00011 -0.00008 2.75929 R31 2.56361 0.00005 -0.00014 -0.00004 -0.00019 2.56342 R32 1.90855 -0.00002 0.00003 0.00002 0.00006 1.90861 R33 2.75277 -0.00001 0.00003 -0.00001 0.00002 2.75278 R34 2.58191 -0.00005 0.00006 -0.00014 -0.00008 2.58183 R35 1.90875 -0.00005 0.00002 -0.00006 -0.00004 1.90871 R36 2.53644 0.00074 -0.00041 -0.00008 -0.00049 2.53596 R37 1.90724 -0.00005 0.00020 -0.00007 0.00012 1.90736 R38 1.92361 0.00016 0.00062 0.00006 0.00068 1.92430 R39 2.76892 0.00044 0.00032 0.00010 0.00042 2.76934 R40 2.61270 0.00067 0.00015 0.00001 0.00016 2.61286 R41 2.60378 -0.00001 -0.00040 -0.00004 -0.00044 2.60334 R42 2.61169 -0.00068 0.00012 0.00009 0.00020 2.61189 R43 2.48305 -0.00080 0.00027 -0.00009 0.00017 2.48322 R44 2.55663 -0.00006 0.00030 0.00009 0.00040 2.55703 R45 2.52347 0.00039 -0.00019 -0.00008 -0.00027 2.52320 R46 2.54224 -0.00010 -0.00005 0.00002 -0.00004 2.54220 R47 2.53419 0.00043 0.00019 -0.00000 0.00019 2.53438 R48 2.98037 0.00008 -0.00005 -0.00015 -0.00020 2.98017 R49 2.91489 -0.00016 -0.00001 0.00011 0.00010 2.91499 R50 2.90968 -0.00001 -0.00004 0.00014 0.00011 2.90979 R51 2.90948 -0.00000 0.00032 -0.00009 0.00023 2.90972 R52 2.91187 0.00029 0.00005 0.00048 0.00054 2.91241 R53 2.07695 -0.00005 0.00002 -0.00001 0.00001 2.07696 R54 2.89851 0.00004 0.00009 -0.00001 0.00008 2.89859 R55 2.06430 0.00002 0.00003 -0.00001 0.00002 2.06433 R56 2.06788 0.00000 -0.00001 0.00002 0.00001 2.06788 R57 2.06471 0.00001 -0.00007 0.00011 0.00004 2.06474 R58 2.05609 0.00002 0.00005 -0.00002 0.00002 2.05612 R59 2.06919 0.00000 0.00003 -0.00000 0.00002 2.06921 R60 2.06543 -0.00001 -0.00004 -0.00003 -0.00006 2.06536 R61 2.90021 0.00014 0.00001 0.00021 0.00022 2.90044 R62 2.06239 -0.00002 -0.00005 -0.00001 -0.00006 2.06233 R63 2.06704 0.00000 0.00015 -0.00005 0.00010 2.06714 R64 2.87777 -0.00062 0.00017 -0.00040 -0.00022 2.87755 R65 2.06517 0.00004 -0.00014 0.00010 -0.00003 2.06514 R66 2.06869 -0.00000 -0.00006 0.00001 -0.00005 2.06863 R67 2.88796 -0.00003 0.00021 -0.00015 0.00006 2.88803 R68 2.07596 0.00000 0.00012 -0.00004 0.00007 2.07604 R69 2.06956 -0.00003 -0.00009 -0.00002 -0.00011 2.06945 R70 2.06843 0.00009 -0.00004 0.00003 -0.00000 2.06843 R71 2.06563 0.00005 -0.00005 -0.00002 -0.00007 2.06556 R72 2.06869 -0.00001 -0.00008 0.00003 -0.00005 2.06864 R73 2.07455 -0.00001 -0.00002 -0.00000 -0.00002 2.07452 R74 2.06586 -0.00001 -0.00006 0.00004 -0.00002 2.06584 R75 2.07033 -0.00003 0.00008 -0.00012 -0.00003 2.07030 R76 2.92143 0.00040 0.00036 -0.00010 0.00027 2.92171 R77 2.07440 0.00003 -0.00005 -0.00002 -0.00007 2.07433 R78 2.91269 0.00014 -0.00069 -0.00037 -0.00106 2.91163 R79 2.06415 0.00001 -0.00023 0.00005 -0.00018 2.06398 R80 2.90181 0.00166 0.00005 -0.00049 -0.00041 2.90139 R81 2.08667 0.00006 0.00005 0.00007 0.00011 2.08678 R82 2.06739 -0.00001 0.00003 -0.00005 -0.00002 2.06737 R83 2.67407 -0.00060 0.00019 0.00011 0.00031 2.67438 R84 2.63684 0.00066 -0.00018 0.00008 -0.00009 2.63674 R85 2.04018 0.00003 0.00005 0.00000 0.00006 2.04024 R86 2.05542 -0.00002 0.00007 -0.00003 0.00004 2.05546 A1 1.68305 -0.00001 -0.00007 -0.00004 -0.00011 1.68295 A2 1.83962 -0.00234 0.00016 0.00141 0.00156 1.84118 A3 1.79932 -0.00046 0.00069 -0.00020 0.00048 1.79980 A4 1.90920 0.00147 -0.00153 0.00003 -0.00151 1.90769 A5 1.84064 -0.00128 0.00084 0.00013 0.00097 1.84162 A6 2.01013 0.00222 0.00037 -0.00062 -0.00024 2.00989 A7 2.04334 -0.00016 -0.00042 -0.00050 -0.00091 2.04243 A8 1.81511 -0.00414 0.00147 -0.00028 0.00119 1.81630 A9 1.80914 0.00331 -0.00220 0.00109 -0.00111 1.80803 A10 1.91366 -0.00112 -0.00093 -0.00056 -0.00149 1.91217 A11 1.79993 0.00206 0.00022 -0.00151 -0.00129 1.79864 A12 2.02885 -0.00022 0.00015 0.00030 0.00045 2.02929 A13 2.06892 -0.00002 0.00115 0.00093 0.00207 2.07100 A14 1.77414 -0.00005 -0.00017 -0.00018 -0.00035 1.77378 A15 1.77155 -0.00000 0.00003 -0.00027 -0.00025 1.77130 A16 2.03202 0.00004 0.00005 0.00024 0.00029 2.03231 A17 1.79903 0.00006 -0.00000 0.00040 0.00040 1.79943 A18 2.02540 -0.00002 -0.00003 -0.00009 -0.00012 2.02528 A19 2.02272 -0.00002 0.00010 -0.00010 -0.00000 2.02272 A20 1.97264 0.00423 -0.00332 -0.00006 -0.00337 1.96926 A21 2.21272 -0.00632 0.00142 0.00199 0.00341 2.21613 A22 2.09638 -0.00378 -0.00014 -0.00083 -0.00097 2.09541 A23 2.07276 -0.00004 -0.00057 0.00042 -0.00015 2.07261 A24 1.89464 -0.00004 -0.00072 -0.00032 -0.00104 1.89360 A25 1.89565 -0.00005 -0.00212 0.00087 -0.00126 1.89439 A26 1.93170 -0.00006 -0.00018 -0.00045 -0.00063 1.93107 A27 1.93311 -0.00004 0.00006 -0.00026 -0.00021 1.93290 A28 1.93160 0.00040 -0.00099 0.00051 -0.00048 1.93112 A29 1.84616 -0.00002 0.00017 0.00009 0.00026 1.84642 A30 1.93183 0.00087 0.00079 -0.00108 -0.00062 1.93121 A31 2.14079 -0.00013 0.00018 -0.00017 0.00011 2.14090 A32 2.07049 0.00006 -0.00050 0.00014 -0.00026 2.07023 A33 2.06988 0.00007 -0.00025 -0.00003 -0.00018 2.06970 A34 2.13021 0.00002 0.00001 0.00001 0.00003 2.13024 A35 2.07356 0.00001 0.00001 -0.00008 -0.00006 2.07350 A36 2.07664 -0.00003 -0.00011 -0.00009 -0.00020 2.07644 A37 2.05648 0.00005 -0.00060 -0.00015 -0.00077 2.05571 A38 2.13553 0.00003 0.00131 -0.00008 0.00121 2.13674 A39 2.09075 -0.00008 -0.00064 0.00002 -0.00064 2.09011 A40 2.22685 0.00386 -0.00077 0.00017 -0.00061 2.22624 A41 2.19850 -0.00352 0.00048 0.00021 0.00067 2.19917 A42 1.85220 -0.00032 0.00023 -0.00023 -0.00000 1.85220 A43 1.82767 -0.00007 0.00056 -0.00028 0.00027 1.82794 A44 2.07430 -0.00009 0.00013 0.00009 0.00021 2.07451 A45 1.94753 -0.00014 -0.00014 -0.00000 -0.00014 1.94739 A46 1.82022 -0.00006 0.00052 -0.00010 0.00042 1.82064 A47 1.96290 -0.00020 0.00044 -0.00015 0.00029 1.96319 A48 1.91429 0.00024 -0.00039 -0.00000 -0.00039 1.91390 A49 1.92383 -0.00045 0.00005 0.00083 0.00088 1.92471 A50 1.92160 0.00047 -0.00012 -0.00049 -0.00061 1.92099 A51 1.91888 0.00001 -0.00047 -0.00010 -0.00056 1.91832 A52 1.98207 0.00016 0.00150 0.00019 0.00169 1.98376 A53 1.91447 -0.00038 0.00029 -0.00049 -0.00020 1.91426 A54 1.83761 -0.00018 -0.00082 -0.00014 -0.00097 1.83664 A55 1.96639 -0.00006 -0.00051 0.00029 -0.00022 1.96617 A56 1.86223 0.00003 0.00008 0.00008 0.00016 1.86239 A57 1.89382 0.00046 -0.00068 0.00006 -0.00060 1.89321 A58 1.89869 0.00004 0.00002 0.00021 0.00023 1.89892 A59 1.91669 -0.00003 -0.00006 -0.00007 -0.00014 1.91655 A60 1.91323 -0.00001 -0.00003 0.00006 0.00003 1.91326 A61 1.90340 0.00001 0.00020 -0.00012 0.00008 1.90348 A62 1.92443 -0.00001 -0.00014 -0.00003 -0.00016 1.92427 A63 1.90736 -0.00000 0.00001 -0.00005 -0.00004 1.90732 A64 1.94945 0.00178 0.00019 -0.00006 0.00012 1.94957 A65 1.82625 -0.00031 0.00008 -0.00011 -0.00003 1.82621 A66 1.90944 -0.00078 -0.00065 0.00062 -0.00003 1.90941 A67 1.93823 0.00080 -0.00063 -0.00012 -0.00076 1.93747 A68 1.94176 -0.00159 0.00051 0.00011 0.00062 1.94238 A69 1.89461 0.00014 0.00047 -0.00045 0.00003 1.89464 A70 1.95772 0.00001 -0.00003 -0.00008 -0.00012 1.95760 A71 1.88797 -0.00001 -0.00015 0.00014 -0.00001 1.88796 A72 1.88208 -0.00001 -0.00000 -0.00019 -0.00019 1.88189 A73 1.92977 0.00001 0.00002 0.00004 0.00007 1.92984 A74 1.91373 0.00001 0.00013 0.00011 0.00024 1.91397 A75 1.89073 -0.00000 0.00002 -0.00001 0.00001 1.89074 A76 1.97117 0.00006 0.00055 -0.00027 0.00028 1.97145 A77 1.89628 0.00001 0.00013 0.00005 0.00019 1.89647 A78 1.88754 -0.00004 -0.00036 0.00011 -0.00025 1.88729 A79 1.90819 -0.00005 -0.00044 -0.00046 -0.00091 1.90728 A80 1.91606 -0.00003 -0.00003 0.00006 0.00003 1.91609 A81 1.88244 0.00004 0.00014 0.00055 0.00069 1.88313 A82 1.88901 -0.00231 0.00100 0.00036 0.00136 1.89037 A83 1.91284 -0.00065 0.00004 -0.00035 -0.00032 1.91252 A84 1.88745 0.00225 -0.00107 0.00003 -0.00104 1.88642 A85 1.95919 -0.00062 0.00000 0.00012 0.00012 1.95930 A86 1.90878 0.00165 0.00039 -0.00013 0.00027 1.90905 A87 1.90522 -0.00022 -0.00041 -0.00002 -0.00042 1.90480 A88 1.93238 -0.00004 0.00050 -0.00038 0.00012 1.93250 A89 1.90849 -0.00000 -0.00006 -0.00033 -0.00039 1.90811 A90 1.91598 -0.00000 0.00029 0.00024 0.00053 1.91651 A91 1.88054 0.00001 -0.00053 -0.00009 -0.00061 1.87992 A92 1.95162 0.00004 0.00004 0.00037 0.00041 1.95203 A93 1.87317 0.00000 -0.00029 0.00018 -0.00011 1.87306 A94 1.94536 0.00007 0.00014 0.00029 0.00043 1.94579 A95 1.92669 -0.00001 -0.00011 0.00006 -0.00005 1.92664 A96 1.93826 0.00000 -0.00023 -0.00009 -0.00032 1.93794 A97 1.88677 -0.00003 0.00008 0.00011 0.00019 1.88696 A98 1.88084 -0.00005 0.00004 -0.00019 -0.00015 1.88070 A99 1.88373 0.00002 0.00008 -0.00019 -0.00011 1.88361 A100 1.94876 -0.00006 0.00011 -0.00015 -0.00003 1.94872 A101 1.93082 0.00001 -0.00002 -0.00011 -0.00013 1.93070 A102 1.93390 0.00005 -0.00015 0.00018 0.00003 1.93392 A103 1.87722 0.00002 0.00006 0.00009 0.00015 1.87737 A104 1.89076 0.00001 -0.00020 0.00018 -0.00002 1.89074 A105 1.87994 -0.00002 0.00020 -0.00019 0.00001 1.87995 A106 1.87468 -0.00265 0.00008 0.00085 0.00099 1.87567 A107 1.85636 -0.00033 0.00050 0.00043 0.00080 1.85716 A108 1.93367 0.00072 -0.00041 0.00005 -0.00033 1.93334 A109 1.98515 0.00270 -0.00018 -0.00061 -0.00075 1.98440 A110 1.89903 0.00001 -0.00004 -0.00045 -0.00052 1.89851 A111 1.91457 -0.00049 0.00006 -0.00023 -0.00015 1.91442 A112 1.93370 -0.00149 0.00115 -0.00060 0.00060 1.93430 A113 1.84674 0.00042 -0.00121 0.00061 -0.00072 1.84601 A114 1.88675 -0.00034 0.00009 0.00001 0.00014 1.88689 A115 1.95515 0.00029 -0.00062 0.00034 -0.00021 1.95495 A116 1.90640 0.00068 -0.00030 -0.00010 -0.00043 1.90598 A117 1.93349 0.00038 0.00091 -0.00027 0.00066 1.93414 A118 2.02079 -0.00008 -0.00016 -0.00025 -0.00037 2.02043 A119 1.97100 0.00049 0.00053 -0.00016 0.00040 1.97141 A120 1.96279 0.00007 0.00001 0.00005 0.00004 1.96283 A121 1.75693 0.00015 -0.00026 -0.00024 -0.00058 1.75635 A122 1.87050 -0.00008 0.00007 0.00045 0.00052 1.87102 A123 1.86473 -0.00060 -0.00024 0.00018 -0.00005 1.86469 A124 1.92874 0.00026 0.00000 -0.00003 -0.00001 1.92873 A125 1.88735 0.00094 -0.00010 0.00002 -0.00006 1.88729 A126 1.91591 -0.00027 0.00042 -0.00000 0.00039 1.91630 A127 1.78988 -0.00123 -0.00104 -0.00079 -0.00191 1.78797 A128 1.98504 0.00039 0.00018 0.00049 0.00071 1.98575 A129 1.95183 -0.00007 0.00045 0.00025 0.00073 1.95256 A130 2.12434 0.00033 -0.00035 -0.00019 -0.00053 2.12381 A131 2.12514 -0.00055 0.00070 0.00001 0.00072 2.12586 A132 2.03370 0.00022 -0.00037 0.00018 -0.00018 2.03352 A133 2.13781 -0.00001 -0.00005 0.00016 0.00010 2.13790 A134 2.13010 -0.00007 -0.00026 -0.00038 -0.00065 2.12945 A135 2.01521 0.00008 0.00034 0.00022 0.00056 2.01577 A136 2.07767 0.00072 -0.00015 -0.00010 -0.00025 2.07742 A137 2.14378 -0.00045 0.00058 0.00011 0.00069 2.14447 A138 2.06174 -0.00027 -0.00043 -0.00001 -0.00044 2.06130 A139 2.24147 0.00103 -0.00022 -0.00015 -0.00038 2.24109 A140 1.83905 -0.00052 0.00024 0.00005 0.00028 1.83933 A141 2.20261 -0.00051 0.00000 0.00010 0.00010 2.20271 A142 2.31854 -0.00109 0.00021 0.00005 0.00026 2.31881 A143 1.92978 0.00034 -0.00052 0.00008 -0.00044 1.92933 A144 2.03487 0.00075 0.00030 -0.00013 0.00018 2.03505 A145 1.97592 0.00058 -0.00049 0.00039 -0.00010 1.97582 A146 2.11421 -0.00036 0.00011 -0.00046 -0.00036 2.11386 A147 2.19300 -0.00023 0.00040 0.00007 0.00046 2.19346 A148 2.24531 0.00026 0.00011 -0.00004 0.00008 2.24539 A149 2.01886 -0.00013 -0.00009 0.00008 0.00001 2.01887 A150 2.01902 -0.00013 -0.00007 -0.00004 -0.00009 2.01893 D1 3.03962 0.00000 -0.00035 -0.00174 -0.00209 3.03753 D2 0.95767 -0.00002 -0.00057 -0.00167 -0.00224 0.95543 D3 -1.13804 0.00001 -0.00052 -0.00160 -0.00213 -1.14016 D4 -3.10762 -0.00347 0.00752 0.00133 0.00885 -3.09877 D5 1.24936 -0.00107 0.00629 0.00077 0.00706 1.25642 D6 -0.93680 -0.00139 0.00719 0.00147 0.00866 -0.92815 D7 -0.55121 0.00242 0.00781 0.00474 0.01255 -0.53866 D8 1.34532 0.00052 0.00894 0.00511 0.01406 1.35938 D9 -2.65713 0.00091 0.00942 0.00408 0.01348 -2.64365 D10 -0.88543 -0.00146 0.00360 0.00200 0.00560 -0.87983 D11 -2.81088 0.00173 0.00288 0.00049 0.00336 -2.80751 D12 1.21090 -0.00003 0.00194 0.00160 0.00354 1.21445 D13 -3.11943 0.00282 -0.01278 -0.00219 -0.01497 -3.13441 D14 1.28673 0.00084 -0.01280 -0.00082 -0.01360 1.27313 D15 -0.93861 -0.00060 -0.01220 -0.00232 -0.01454 -0.95315 D16 2.12881 -0.00560 -0.01229 -0.00285 -0.01514 2.11367 D17 -2.27050 -0.00267 -0.01411 -0.00228 -0.01638 -2.28688 D18 0.02375 -0.00108 -0.01226 -0.00211 -0.01438 0.00937 D19 -0.82698 -0.00139 0.01073 -0.00180 0.00894 -0.81804 D20 -2.71536 0.00131 0.00978 -0.00135 0.00844 -2.70692 D21 1.29767 -0.00024 0.00853 -0.00109 0.00742 1.30509 D22 3.11408 -0.00001 -0.00107 -0.00075 -0.00182 3.11226 D23 -1.31690 0.00004 -0.00111 -0.00045 -0.00156 -1.31847 D24 0.89587 0.00003 -0.00093 -0.00064 -0.00157 0.89429 D25 -1.67515 -0.00015 -0.00194 -0.00442 -0.00636 -1.68151 D26 2.77741 -0.00015 -0.00191 -0.00419 -0.00610 2.77131 D27 0.54736 -0.00016 -0.00202 -0.00431 -0.00633 0.54103 D28 2.80666 -0.00002 0.00007 -0.00148 -0.00141 2.80525 D29 -1.64392 -0.00006 -0.00010 -0.00164 -0.00175 -1.64566 D30 0.58782 -0.00005 -0.00008 -0.00151 -0.00159 0.58623 D31 -2.07718 0.00270 0.00532 -0.00069 0.00463 -2.07255 D32 2.10760 0.00097 0.00594 -0.00044 0.00550 2.11310 D33 0.08050 0.00133 0.00565 -0.00016 0.00549 0.08599 D34 -2.67807 0.00267 0.00255 0.00031 0.00285 -2.67522 D35 -0.53622 0.00004 0.00320 0.00046 0.00366 -0.53257 D36 1.53900 0.00073 0.00209 0.00026 0.00236 1.54135 D37 -1.49374 -0.00037 0.00067 -0.00037 0.00025 -1.49349 D38 2.84319 0.00045 0.00194 0.00055 0.00253 2.84572 D39 0.70953 0.00011 0.00120 0.00024 0.00144 0.71097 D40 -1.28408 0.00012 0.01416 0.00070 0.01486 -1.26922 D41 0.93348 -0.00014 0.01489 0.00082 0.01571 0.94919 D42 2.96806 0.00011 0.01381 0.00059 0.01439 2.98244 D43 1.11877 -0.00016 -0.00195 0.00236 0.00044 1.11922 D44 3.13130 0.00034 -0.00201 0.00176 -0.00028 3.13103 D45 -1.03975 -0.00004 -0.00193 0.00191 -0.00001 -1.03976 D46 -2.43633 -0.00126 0.00978 0.00139 0.01117 -2.42517 D47 -0.30480 0.00031 0.00987 0.00137 0.01126 -0.29354 D48 1.77489 -0.00008 0.01002 0.00138 0.01138 1.78626 D49 2.01369 -0.00086 -0.01322 -0.00203 -0.01525 1.99843 D50 -0.10910 -0.00063 -0.01237 -0.00248 -0.01489 -0.12398 D51 -2.18113 -0.00112 -0.01284 -0.00250 -0.01534 -2.19647 D52 -1.38590 -0.00000 -0.00175 -0.00121 -0.00295 -1.38886 D53 2.77704 0.00001 -0.00164 -0.00048 -0.00212 2.77493 D54 0.73816 -0.00003 -0.00168 -0.00122 -0.00290 0.73526 D55 1.82513 0.00002 0.00255 -0.00004 0.00252 1.82765 D56 -0.29510 0.00004 0.00266 0.00069 0.00335 -0.29175 D57 -2.33399 -0.00000 0.00262 -0.00006 0.00257 -2.33142 D58 0.01989 0.00005 0.00240 0.00151 0.00391 0.02380 D59 -3.11983 0.00003 0.00208 0.00097 0.00304 -3.11679 D60 3.09206 0.00003 -0.00191 0.00035 -0.00156 3.09050 D61 -0.04766 0.00000 -0.00223 -0.00019 -0.00243 -0.05009 D62 1.45324 0.00002 0.00017 0.00067 0.00085 1.45409 D63 -2.69697 0.00003 0.00008 0.00077 0.00085 -2.69613 D64 -0.65567 0.00001 0.00003 0.00072 0.00075 -0.65492 D65 -1.60767 0.00004 0.00123 0.00296 0.00419 -1.60348 D66 0.52530 0.00005 0.00114 0.00305 0.00418 0.52949 D67 2.56660 0.00004 0.00109 0.00300 0.00409 2.57069 D68 0.03690 0.00002 0.00183 0.00058 0.00241 0.03931 D69 -3.09228 -0.00003 0.00185 -0.00007 0.00178 -3.09050 D70 3.09767 -0.00000 0.00078 -0.00171 -0.00093 3.09674 D71 -0.03151 -0.00005 0.00080 -0.00236 -0.00156 -0.03306 D72 0.02490 0.00006 -0.00092 0.00363 0.00271 0.02761 D73 -3.11599 0.00003 -0.00040 0.00278 0.00238 -3.11362 D74 3.13508 0.00003 0.00022 -0.00424 -0.00402 3.13106 D75 -0.00582 -0.00001 0.00074 -0.00509 -0.00435 -0.01017 D76 2.85682 0.00007 0.00532 -0.00141 0.00385 2.86067 D77 0.80753 0.00064 0.00475 -0.00215 0.00264 0.81017 D78 -1.33222 -0.00058 0.00485 -0.00111 0.00374 -1.32848 D79 -0.41481 0.00026 0.00435 0.00027 0.00457 -0.41024 D80 -2.46410 0.00083 0.00378 -0.00047 0.00336 -2.46074 D81 1.67934 -0.00039 0.00389 0.00057 0.00446 1.68380 D82 -0.10589 -0.00006 -0.00094 0.00101 0.00011 -0.10577 D83 3.04682 -0.00008 -0.00124 0.00100 -0.00019 3.04662 D84 -3.13801 0.00005 -0.00010 -0.00043 -0.00054 -3.13856 D85 0.01469 0.00003 -0.00040 -0.00044 -0.00085 0.01384 D86 -3.05290 -0.00055 0.00092 -0.00122 -0.00025 -3.05315 D87 0.09916 -0.00034 0.00054 -0.00094 -0.00036 0.09880 D88 -0.01847 -0.00006 0.00011 0.00018 0.00029 -0.01818 D89 3.13359 0.00014 -0.00027 0.00047 0.00018 3.13377 D90 3.13733 0.00001 0.00015 -0.00114 -0.00099 3.13634 D91 -0.00360 -0.00002 -0.00051 -0.00045 -0.00097 -0.00456 D92 0.01364 0.00005 0.00024 0.00016 0.00041 0.01405 D93 -3.13898 -0.00016 0.00064 -0.00014 0.00052 -3.13846 D94 3.13925 -0.00006 0.00048 -0.00091 -0.00043 3.13881 D95 -0.00301 -0.00003 -0.00002 -0.00010 -0.00012 -0.00313 D96 0.00311 -0.00006 0.00018 -0.00078 -0.00060 0.00251 D97 -3.13954 0.00005 -0.00093 0.00264 0.00172 -3.13782 D98 -3.13244 -0.00003 -0.00000 -0.00180 -0.00179 -3.13422 D99 -0.00412 -0.00001 0.00037 -0.00179 -0.00142 -0.00554 D100 0.00042 0.00009 -0.00034 0.00164 0.00131 0.00173 D101 -3.14012 -0.00003 0.00077 -0.00178 -0.00101 -3.14113 D102 -0.67754 0.00073 0.00124 -0.00181 -0.00057 -0.67811 D103 -2.86768 0.00117 0.00003 -0.00153 -0.00150 -2.86918 D104 1.33902 0.00062 0.00109 -0.00183 -0.00074 1.33828 D105 1.40698 0.00005 0.00185 -0.00096 0.00090 1.40788 D106 -0.78316 0.00049 0.00064 -0.00067 -0.00003 -0.78319 D107 -2.85965 -0.00006 0.00170 -0.00097 0.00073 -2.85892 D108 -2.73506 0.00010 0.00128 -0.00119 0.00009 -2.73497 D109 1.35798 0.00054 0.00007 -0.00090 -0.00084 1.35714 D110 -0.71851 -0.00001 0.00113 -0.00120 -0.00007 -0.71858 D111 -2.88781 -0.00124 0.00078 -0.00369 -0.00291 -2.89072 D112 -0.85636 -0.00000 0.00058 -0.00394 -0.00336 -0.85972 D113 1.25607 -0.00036 0.00110 -0.00452 -0.00342 1.25265 D114 1.28460 -0.00074 -0.00007 -0.00388 -0.00396 1.28065 D115 -2.96714 0.00050 -0.00027 -0.00413 -0.00440 -2.97154 D116 -0.85471 0.00014 0.00025 -0.00471 -0.00446 -0.85917 D117 -0.83530 -0.00077 0.00054 -0.00398 -0.00343 -0.83874 D118 1.19614 0.00047 0.00034 -0.00423 -0.00388 1.19226 D119 -2.97461 0.00011 0.00087 -0.00481 -0.00394 -2.97855 D120 -0.93944 0.00024 -0.00120 -0.00011 -0.00131 -0.94075 D121 -3.03656 0.00024 -0.00132 -0.00047 -0.00180 -3.03835 D122 1.15798 0.00022 -0.00120 -0.00021 -0.00142 1.15656 D123 1.08367 -0.00024 -0.00025 0.00021 -0.00005 1.08362 D124 -1.01345 -0.00024 -0.00038 -0.00016 -0.00054 -1.01398 D125 -3.10210 -0.00026 -0.00026 0.00010 -0.00016 -3.10226 D126 -3.07800 0.00006 -0.00067 0.00007 -0.00060 -3.07859 D127 1.10808 0.00006 -0.00079 -0.00030 -0.00109 1.10699 D128 -0.98058 0.00004 -0.00067 -0.00003 -0.00071 -0.98128 D129 1.00709 0.00014 0.00141 -0.00133 0.00008 1.00717 D130 3.09717 0.00012 0.00155 -0.00139 0.00016 3.09733 D131 -1.10224 0.00014 0.00169 -0.00158 0.00012 -1.10212 D132 -0.98622 -0.00019 0.00107 -0.00093 0.00014 -0.98608 D133 1.10386 -0.00020 0.00121 -0.00100 0.00022 1.10408 D134 -3.09555 -0.00019 0.00135 -0.00118 0.00017 -3.09538 D135 -3.10907 0.00006 0.00139 -0.00159 -0.00020 -3.10927 D136 -1.01899 0.00004 0.00153 -0.00165 -0.00012 -1.01912 D137 1.06478 0.00005 0.00167 -0.00184 -0.00017 1.06462 D138 -0.67943 0.00001 -0.00577 0.00064 -0.00513 -0.68456 D139 2.46029 0.00003 -0.00543 0.00118 -0.00426 2.45603 D140 1.54691 -0.00013 -0.00394 0.00072 -0.00321 1.54370 D141 -1.59655 -0.00010 -0.00360 0.00125 -0.00234 -1.59890 D142 -2.67828 0.00017 -0.00458 0.00103 -0.00354 -2.68183 D143 0.46144 0.00019 -0.00424 0.00157 -0.00267 0.45876 D144 3.08567 0.00000 -0.00099 -0.00001 -0.00100 3.08467 D145 0.97666 0.00000 -0.00080 -0.00016 -0.00096 0.97571 D146 -1.10697 -0.00000 -0.00093 -0.00024 -0.00116 -1.10813 D147 -1.10728 -0.00000 -0.00094 -0.00005 -0.00099 -1.10827 D148 3.06690 -0.00000 -0.00074 -0.00020 -0.00094 3.06596 D149 0.98326 -0.00001 -0.00087 -0.00027 -0.00115 0.98211 D150 0.98706 -0.00000 -0.00089 -0.00020 -0.00109 0.98598 D151 -1.12194 -0.00000 -0.00069 -0.00035 -0.00104 -1.12298 D152 3.07760 -0.00001 -0.00082 -0.00042 -0.00124 3.07636 D153 -2.98849 -0.00001 0.00330 -0.00085 0.00245 -2.98604 D154 -0.91909 -0.00002 0.00292 -0.00139 0.00153 -0.91756 D155 1.13158 -0.00003 0.00271 -0.00122 0.00149 1.13306 D156 -0.87499 0.00001 0.00353 -0.00129 0.00224 -0.87276 D157 1.19440 -0.00001 0.00315 -0.00183 0.00132 1.19572 D158 -3.03811 -0.00001 0.00293 -0.00166 0.00127 -3.03684 D159 1.18679 0.00002 0.00341 -0.00086 0.00255 1.18935 D160 -3.02699 0.00000 0.00303 -0.00140 0.00164 -3.02536 D161 -0.97633 0.00000 0.00282 -0.00123 0.00159 -0.97474 D162 1.00805 -0.00308 0.00165 0.00003 0.00173 1.00978 D163 3.06583 -0.00334 0.00050 0.00062 0.00108 3.06690 D164 -1.06849 -0.00217 0.00103 0.00044 0.00147 -1.06702 D165 -1.10532 -0.00032 0.00093 0.00015 0.00114 -1.10419 D166 0.95246 -0.00058 -0.00022 0.00075 0.00048 0.95294 D167 3.10132 0.00058 0.00031 0.00057 0.00087 3.10220 D168 3.06055 -0.00078 0.00117 0.00019 0.00141 3.06196 D169 -1.16486 -0.00104 0.00002 0.00078 0.00076 -1.16410 D170 0.98401 0.00012 0.00055 0.00061 0.00115 0.98516 D171 0.60510 0.00002 -0.00288 0.00732 0.00443 0.60953 D172 -2.54885 0.00007 -0.00291 0.00797 0.00506 -2.54379 D173 -1.48118 0.00004 -0.00278 0.00799 0.00521 -1.47598 D174 1.64805 0.00009 -0.00280 0.00864 0.00584 1.65389 D175 2.74765 0.00001 -0.00212 0.00761 0.00549 2.75314 D176 -0.40630 0.00006 -0.00215 0.00826 0.00612 -0.40018 D177 2.71582 0.00062 -0.00285 -0.00007 -0.00293 2.71289 D178 0.58495 -0.00004 -0.00323 0.00043 -0.00283 0.58211 D179 -1.36138 0.00058 -0.00289 0.00018 -0.00271 -1.36409 D180 -1.50748 -0.00132 -0.00252 0.00092 -0.00161 -1.50909 D181 2.64482 -0.00198 -0.00291 0.00141 -0.00151 2.64331 D182 0.69850 -0.00136 -0.00256 0.00117 -0.00139 0.69711 D183 0.62369 0.00021 -0.00268 -0.00025 -0.00292 0.62078 D184 -1.50718 -0.00045 -0.00306 0.00024 -0.00282 -1.51001 D185 2.82968 0.00017 -0.00272 -0.00001 -0.00270 2.82698 D186 -1.53363 -0.00025 0.01045 0.00293 0.01339 -1.52024 D187 0.47479 0.00029 0.00980 0.00253 0.01233 0.48712 D188 2.58553 -0.00039 0.00977 0.00258 0.01236 2.59788 D189 2.64064 0.00113 0.01017 0.00307 0.01325 2.65389 D190 -1.63412 0.00168 0.00952 0.00268 0.01219 -1.62194 D191 0.47661 0.00100 0.00950 0.00273 0.01221 0.48883 D192 0.50715 -0.00022 0.01033 0.00315 0.01347 0.52062 D193 2.51556 0.00032 0.00968 0.00276 0.01241 2.52798 D194 -1.65688 -0.00036 0.00966 0.00280 0.01244 -1.64444 D195 -0.75287 -0.00013 -0.00456 -0.00132 -0.00589 -0.75875 D196 -2.79114 -0.00022 -0.00402 -0.00093 -0.00493 -2.79607 D197 1.35862 0.00011 -0.00384 -0.00116 -0.00499 1.35363 D198 1.41261 0.00012 -0.00464 -0.00186 -0.00649 1.40613 D199 -0.62566 0.00004 -0.00411 -0.00147 -0.00554 -0.63120 D200 -2.75908 0.00037 -0.00393 -0.00170 -0.00559 -2.76468 D201 -2.91980 -0.00010 -0.00474 -0.00141 -0.00617 -2.92597 D202 1.32511 -0.00019 -0.00421 -0.00101 -0.00522 1.31989 D203 -0.80832 0.00014 -0.00403 -0.00125 -0.00527 -0.81359 D204 -0.00017 0.00009 -0.00116 0.00150 0.00034 0.00017 D205 3.14072 0.00012 -0.00047 0.00078 0.00031 3.14103 D206 -3.14107 0.00005 -0.00065 0.00066 0.00001 -3.14106 D207 -0.00018 0.00008 0.00005 -0.00006 -0.00001 -0.00019 D208 -0.00725 -0.00001 0.00058 0.00056 0.00115 -0.00610 D209 3.13489 -0.00004 0.00005 0.00113 0.00117 3.13606 D210 -3.13805 -0.00004 0.00028 0.00056 0.00086 -3.13720 D211 0.00409 -0.00006 -0.00025 0.00112 0.00088 0.00496 Item Value Threshold Converged? Maximum Force 0.006322 0.002500 NO RMS Force 0.000905 0.001667 YES Maximum Displacement 0.075089 0.010000 NO RMS Displacement 0.016558 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H36N7O16P3S)] Deg. of freedom 246 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -12.198380 -1.703189 -1.864770 2 15 0 0.766491 4.078867 -0.629882 3 15 0 3.338272 3.143147 -0.965367 4 15 0 8.107513 -1.747296 0.293410 5 8 0 1.972063 3.104155 -0.039576 6 8 0 -0.413318 3.961690 0.404902 7 8 0 4.331454 2.146808 -0.229686 8 8 0 6.542847 -2.113746 0.296574 9 8 0 0.271468 3.294978 -1.934037 10 8 0 3.962696 4.570657 -0.649945 11 8 0 8.675936 -2.743228 1.420340 12 8 0 8.594798 -2.433406 -1.079391 13 8 0 -1.390848 0.539829 2.545584 14 8 0 4.563494 -3.546939 -0.873975 15 8 0 4.020336 -0.434886 0.857342 16 8 0 1.298025 5.451516 -0.828699 17 8 0 2.994445 2.809446 -2.376366 18 8 0 8.450022 -0.315571 0.458180 19 8 0 -3.534600 -0.724288 1.279137 20 8 0 -8.857770 -0.473947 1.400812 21 7 0 -4.907800 0.821067 2.199267 22 7 0 -8.310651 -1.206958 -0.681214 23 7 0 -2.254388 -3.030326 -0.043732 24 7 0 2.176167 -1.799432 0.505503 25 7 0 0.046063 -1.210207 0.913838 26 7 0 -0.580596 -4.408828 -0.875698 27 7 0 1.771873 -3.914804 -0.675289 28 6 0 -2.162485 2.267993 0.916478 29 6 0 -2.490338 1.301925 2.119090 30 6 0 -10.629798 -0.810833 -1.471882 31 6 0 -0.748859 2.800228 1.229258 32 6 0 -9.604713 -1.822219 -0.943632 33 6 0 -6.125583 0.037278 2.012917 34 6 0 4.859508 0.995350 -0.934922 35 6 0 -6.662137 0.097322 0.576166 36 6 0 -2.170972 1.541838 -0.441310 37 6 0 -3.172013 3.430437 0.895794 38 6 0 3.638325 -1.770466 0.599642 39 6 0 5.189235 -0.082718 0.088681 40 6 0 4.353464 -2.184892 -0.706980 41 6 0 5.660079 -1.388767 -0.579530 42 6 0 -3.683680 0.371997 1.825142 43 6 0 -8.043170 -0.551094 0.487085 44 6 0 -0.948583 -3.280271 -0.226179 45 6 0 1.385658 -2.800811 -0.027509 46 6 0 0.070946 -2.412582 0.232648 47 6 0 1.310386 -0.885671 1.065253 48 6 0 0.719429 -4.652616 -1.058219 49 1 0 -12.927821 -0.605527 -2.155654 50 1 0 1.062676 3.070150 -2.484421 51 1 0 3.242605 5.248131 -0.703673 52 1 0 8.743259 -2.288836 2.276730 53 1 0 9.438959 -2.052225 -1.374126 54 1 0 -1.181365 -0.166455 1.888990 55 1 0 3.664935 -3.952091 -0.933591 56 1 0 -4.971043 1.705456 2.682946 57 1 0 -7.615547 -1.204222 -1.414027 58 1 0 -2.915889 -3.714005 -0.381004 59 1 0 -2.588664 -2.202097 0.445368 60 1 0 -2.748950 1.940202 2.975653 61 1 0 -10.815347 -0.056629 -0.703720 62 1 0 -10.249356 -0.321885 -2.373900 63 1 0 -0.685958 3.164132 2.257570 64 1 0 0.004222 2.027586 1.088742 65 1 0 -9.457418 -2.633029 -1.664652 66 1 0 -9.964921 -2.256021 -0.007369 67 1 0 -6.888780 0.409604 2.698425 68 1 0 -5.907683 -0.999913 2.283722 69 1 0 4.131997 0.654267 -1.675634 70 1 0 5.776736 1.302160 -1.447630 71 1 0 -6.765571 1.147387 0.270276 72 1 0 -5.946681 -0.372302 -0.107085 73 1 0 -3.165864 3.989154 1.840751 74 1 0 -1.508165 0.670799 -0.434261 75 1 0 -1.838630 2.215375 -1.235446 76 1 0 -3.177418 1.193452 -0.694308 77 1 0 -2.932098 4.134505 0.094667 78 1 0 -4.188208 3.060257 0.720988 79 1 0 3.952795 -2.430253 1.418611 80 1 0 5.947312 0.295959 0.777770 81 1 0 3.787833 -1.739435 -1.544275 82 1 0 6.142251 -1.238724 -1.550014 83 1 0 1.678043 0.000410 1.560556 84 1 0 0.956480 -5.571774 -1.589301 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0819446 0.0209180 0.0178989 808 basis functions, 1584 primitive gaussians, 808 cartesian basis functions 200 alpha electrons 200 beta electrons nuclear repulsion energy 7642.2206831058 Hartrees. NAtoms= 84 NActive= 84 NUniq= 84 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) (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) (A) (A) (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= 9.98D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -3831.30197051 A.U. after 11 cycles Convg = 0.2949D-08 -V/T = 2.0071 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001018817 RMS 0.000186711 Step number 75 out of a maximum of 457 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.37D+00 RLast= 8.34D-02 DXMaxT set to 2.50D-01 Eigenvalues --- 0.00184 0.00237 0.00258 0.00267 0.00283 Eigenvalues --- 0.00300 0.00347 0.00424 0.00462 0.00646 Eigenvalues --- 0.00738 0.00801 0.00836 0.00942 0.01181 Eigenvalues --- 0.01388 0.01544 0.01720 0.01891 0.01934 Eigenvalues --- 0.02070 0.02137 0.02164 0.02219 0.02233 Eigenvalues --- 0.02341 0.02374 0.02454 0.02485 0.02552 Eigenvalues --- 0.02632 0.02665 0.02811 0.02875 0.02914 Eigenvalues --- 0.02984 0.03116 0.03339 0.03395 0.03452 Eigenvalues --- 0.03670 0.03912 0.04232 0.04415 0.04493 Eigenvalues --- 0.04513 0.04538 0.04603 0.04935 0.04965 Eigenvalues --- 0.05068 0.05130 0.05187 0.05302 0.05326 Eigenvalues --- 0.05366 0.05395 0.05438 0.05473 0.05482 Eigenvalues --- 0.05510 0.05559 0.05579 0.05639 0.05664 Eigenvalues --- 0.05767 0.05775 0.05795 0.05860 0.06055 Eigenvalues --- 0.06060 0.06526 0.06771 0.06994 0.07408 Eigenvalues --- 0.07610 0.08709 0.09209 0.09269 0.09690 Eigenvalues --- 0.09780 0.09900 0.10405 0.10903 0.11781 Eigenvalues --- 0.12094 0.12284 0.12892 0.12974 0.13001 Eigenvalues --- 0.13275 0.13563 0.13828 0.13882 0.14118 Eigenvalues --- 0.14288 0.14574 0.14990 0.15547 0.15635 Eigenvalues --- 0.15717 0.15846 0.15895 0.15957 0.15992 Eigenvalues --- 0.15996 0.16008 0.16016 0.16033 0.16062 Eigenvalues --- 0.16065 0.16087 0.16115 0.16186 0.16228 Eigenvalues --- 0.16268 0.16417 0.16638 0.17041 0.17171 Eigenvalues --- 0.17590 0.17971 0.18364 0.18499 0.19211 Eigenvalues --- 0.19995 0.20397 0.20870 0.21239 0.21476 Eigenvalues --- 0.21783 0.21915 0.22009 0.22092 0.22238 Eigenvalues --- 0.22465 0.22477 0.22814 0.22977 0.23310 Eigenvalues --- 0.23745 0.24234 0.24744 0.24884 0.24914 Eigenvalues --- 0.25093 0.25203 0.25293 0.25406 0.25817 Eigenvalues --- 0.25998 0.26024 0.26297 0.26382 0.26548 Eigenvalues --- 0.26900 0.26960 0.27596 0.27714 0.27946 Eigenvalues --- 0.28134 0.28442 0.29192 0.30563 0.33110 Eigenvalues --- 0.33869 0.33957 0.34086 0.34143 0.34151 Eigenvalues --- 0.34230 0.34233 0.34294 0.34308 0.34342 Eigenvalues --- 0.34437 0.34441 0.34488 0.34494 0.34529 Eigenvalues --- 0.34566 0.34605 0.34641 0.34678 0.34919 Eigenvalues --- 0.35178 0.35562 0.35915 0.36736 0.37236 Eigenvalues --- 0.38575 0.38829 0.39683 0.40162 0.41528 Eigenvalues --- 0.42063 0.43628 0.44036 0.44348 0.45562 Eigenvalues --- 0.46850 0.47734 0.48215 0.49789 0.49913 Eigenvalues --- 0.50695 0.51388 0.51616 0.52279 0.52632 Eigenvalues --- 0.53232 0.53930 0.55418 0.55877 0.58172 Eigenvalues --- 0.59033 0.61064 0.61222 0.62119 0.63602 Eigenvalues --- 0.64001 0.65949 0.66643 0.69196 0.70499 Eigenvalues --- 0.72832 0.75446 0.76666 0.77313 0.78803 Eigenvalues --- 0.81151 0.89201 0.92220 0.93886 0.94682 Eigenvalues --- 0.96603 0.97570 0.98982 0.99615 1.00489 Eigenvalues --- 1.01240 1.01419 1.03019 1.49952 2.84881 Eigenvalues --- 14.589361000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.223 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 0.92301 0.31473 -0.03784 -0.24204 0.05779 DIIS coeff's: 0.04976 0.01156 -0.09261 -0.06914 0.04711 DIIS coeff's: 0.06843 -0.03865 0.01726 0.02258 -0.03195 Cosine: 0.645 > 0.500 Length: 1.316 GDIIS step was calculated using 15 of the last 23 vectors. Iteration 1 RMS(Cart)= 0.01381275 RMS(Int)= 0.00004675 Iteration 2 RMS(Cart)= 0.00008364 RMS(Int)= 0.00001312 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001312 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.49017 -0.00000 -0.00002 -0.00007 -0.00009 3.49008 R2 2.55047 -0.00001 0.00010 -0.00016 -0.00006 2.55041 R3 3.13485 0.00089 0.00033 -0.00008 0.00025 3.13510 R4 2.97382 -0.00015 0.00025 -0.00004 0.00021 2.97403 R5 3.02377 0.00008 -0.00013 -0.00008 -0.00021 3.02356 R6 2.80688 0.00013 -0.00031 0.00012 -0.00020 2.80668 R7 3.11956 -0.00001 -0.00015 -0.00023 -0.00037 3.11919 R8 3.00004 -0.00010 0.00039 -0.00025 0.00014 3.00019 R9 3.00412 0.00008 0.00045 -0.00020 0.00025 3.00437 R10 2.81594 -0.00012 -0.00002 -0.00006 -0.00008 2.81586 R11 3.03680 0.00001 0.00006 0.00021 0.00027 3.03707 R12 3.03827 -0.00003 0.00006 0.00008 0.00014 3.03840 R13 3.04286 0.00004 -0.00007 -0.00000 -0.00007 3.04279 R14 2.79928 -0.00005 0.00003 -0.00003 0.00000 2.79928 R15 2.76517 -0.00022 -0.00051 -0.00073 -0.00125 2.76392 R16 2.73981 0.00011 0.00049 0.00029 0.00078 2.74060 R17 2.72044 -0.00002 0.00005 -0.00013 -0.00008 2.72036 R18 1.87024 -0.00012 0.00008 -0.00012 -0.00004 1.87020 R19 1.87110 0.00039 -0.00055 0.00003 -0.00052 1.87058 R20 1.83645 -0.00005 0.00001 -0.00002 -0.00001 1.83644 R21 1.83681 -0.00005 0.00001 -0.00003 -0.00002 1.83678 R22 2.65341 -0.00020 -0.00007 -0.00003 -0.00011 2.65330 R23 1.86484 -0.00002 0.00019 0.00012 0.00032 1.86516 R24 2.62337 -0.00004 -0.00009 -0.00005 -0.00013 2.62324 R25 1.86606 -0.00004 -0.00000 -0.00001 -0.00002 1.86604 R26 2.66988 0.00043 0.00006 0.00011 0.00018 2.67006 R27 2.72618 0.00016 -0.00022 0.00010 -0.00015 2.72603 R28 2.33149 0.00001 0.00012 0.00001 0.00013 2.33162 R29 2.31784 -0.00001 -0.00003 0.00003 0.00000 2.31785 R30 2.75929 -0.00004 -0.00015 -0.00012 -0.00027 2.75902 R31 2.56342 -0.00006 0.00001 -0.00020 -0.00019 2.56323 R32 1.90861 -0.00004 0.00001 0.00000 0.00001 1.90863 R33 2.75278 -0.00002 0.00001 -0.00004 -0.00004 2.75275 R34 2.58183 -0.00004 0.00007 -0.00011 -0.00003 2.58180 R35 1.90871 -0.00002 0.00001 -0.00004 -0.00003 1.90868 R36 2.53596 0.00022 -0.00013 -0.00007 -0.00020 2.53575 R37 1.90736 -0.00007 0.00003 -0.00002 0.00002 1.90738 R38 1.92430 0.00003 0.00038 0.00012 0.00050 1.92480 R39 2.76934 0.00004 -0.00024 0.00012 -0.00011 2.76923 R40 2.61286 0.00026 0.00015 0.00005 0.00020 2.61306 R41 2.60334 -0.00017 -0.00004 -0.00025 -0.00029 2.60305 R42 2.61189 -0.00021 -0.00013 0.00021 0.00008 2.61197 R43 2.48322 -0.00006 -0.00012 0.00007 -0.00005 2.48317 R44 2.55703 -0.00004 0.00012 0.00011 0.00022 2.55725 R45 2.52320 0.00004 0.00003 -0.00014 -0.00011 2.52309 R46 2.54220 -0.00001 0.00002 -0.00003 -0.00002 2.54218 R47 2.53438 0.00005 0.00003 0.00004 0.00008 2.53445 R48 2.98017 -0.00010 0.00043 -0.00094 -0.00051 2.97966 R49 2.91499 -0.00019 0.00048 -0.00062 -0.00014 2.91485 R50 2.90979 -0.00003 0.00009 -0.00008 0.00001 2.90979 R51 2.90972 -0.00000 0.00002 0.00015 0.00017 2.90989 R52 2.91241 0.00007 0.00003 0.00030 0.00032 2.91273 R53 2.07696 -0.00006 -0.00005 -0.00001 -0.00006 2.07690 R54 2.89859 0.00001 0.00003 0.00006 0.00009 2.89868 R55 2.06433 0.00001 -0.00004 0.00005 0.00001 2.06433 R56 2.06788 0.00001 -0.00001 0.00004 0.00002 2.06791 R57 2.06474 0.00000 -0.00008 0.00015 0.00008 2.06482 R58 2.05612 0.00001 0.00011 0.00001 0.00012 2.05624 R59 2.06921 -0.00000 -0.00001 0.00002 0.00001 2.06922 R60 2.06536 -0.00000 -0.00001 -0.00002 -0.00004 2.06533 R61 2.90044 0.00008 0.00027 0.00026 0.00053 2.90097 R62 2.06233 -0.00000 0.00004 -0.00001 0.00004 2.06237 R63 2.06714 -0.00003 0.00002 -0.00005 -0.00002 2.06712 R64 2.87755 0.00008 0.00008 -0.00024 -0.00016 2.87738 R65 2.06514 0.00001 0.00001 -0.00010 -0.00009 2.06505 R66 2.06863 0.00002 -0.00006 0.00007 0.00000 2.06864 R67 2.88803 -0.00006 -0.00006 -0.00005 -0.00011 2.88792 R68 2.07604 -0.00002 -0.00008 -0.00003 -0.00011 2.07592 R69 2.06945 0.00000 -0.00002 -0.00006 -0.00007 2.06938 R70 2.06843 0.00002 -0.00005 0.00002 -0.00003 2.06839 R71 2.06556 0.00009 0.00002 0.00003 0.00005 2.06562 R72 2.06864 -0.00000 0.00001 -0.00001 -0.00000 2.06863 R73 2.07452 -0.00000 0.00002 -0.00003 -0.00000 2.07452 R74 2.06584 -0.00000 -0.00004 0.00005 0.00001 2.06585 R75 2.07030 -0.00003 -0.00002 0.00002 0.00000 2.07030 R76 2.92171 -0.00010 -0.00002 0.00007 0.00008 2.92179 R77 2.07433 -0.00001 -0.00000 0.00001 0.00001 2.07434 R78 2.91163 -0.00004 0.00014 -0.00005 0.00007 2.91170 R79 2.06398 0.00007 0.00007 -0.00001 0.00006 2.06404 R80 2.90139 -0.00014 -0.00006 0.00017 0.00011 2.90151 R81 2.08678 -0.00001 -0.00005 0.00003 -0.00002 2.08677 R82 2.06737 -0.00001 -0.00002 0.00000 -0.00002 2.06735 R83 2.67438 -0.00003 0.00017 -0.00002 0.00015 2.67453 R84 2.63674 -0.00004 -0.00000 0.00001 0.00000 2.63675 R85 2.04024 0.00001 0.00004 -0.00005 -0.00001 2.04023 R86 2.05546 -0.00002 0.00002 -0.00002 0.00001 2.05546 A1 1.68295 0.00001 0.00007 -0.00009 -0.00003 1.68292 A2 1.84118 0.00089 -0.00019 0.00134 0.00116 1.84234 A3 1.79980 -0.00070 0.00072 -0.00062 0.00010 1.79990 A4 1.90769 0.00045 0.00018 0.00072 0.00090 1.90859 A5 1.84162 0.00004 -0.00064 -0.00024 -0.00089 1.84073 A6 2.00989 -0.00062 0.00012 -0.00074 -0.00062 2.00926 A7 2.04243 0.00002 -0.00013 -0.00028 -0.00041 2.04202 A8 1.81630 0.00092 0.00032 0.00110 0.00143 1.81773 A9 1.80803 0.00007 -0.00020 0.00093 0.00073 1.80876 A10 1.91217 -0.00022 0.00056 -0.00094 -0.00037 1.91180 A11 1.79864 -0.00032 -0.00059 -0.00137 -0.00196 1.79668 A12 2.02929 -0.00035 0.00026 -0.00022 0.00004 2.02934 A13 2.07100 0.00007 -0.00035 0.00072 0.00037 2.07136 A14 1.77378 -0.00006 -0.00000 -0.00027 -0.00027 1.77351 A15 1.77130 0.00000 0.00021 -0.00021 0.00001 1.77130 A16 2.03231 0.00006 -0.00032 0.00044 0.00012 2.03243 A17 1.79943 0.00006 -0.00002 0.00043 0.00042 1.79984 A18 2.02528 -0.00004 0.00008 -0.00021 -0.00013 2.02515 A19 2.02272 -0.00002 0.00008 -0.00019 -0.00011 2.02260 A20 1.96926 0.00001 0.00034 -0.00034 -0.00000 1.96926 A21 2.21613 0.00099 0.00171 0.00112 0.00283 2.21896 A22 2.09541 -0.00083 -0.00014 -0.00025 -0.00039 2.09502 A23 2.07261 0.00006 -0.00071 0.00026 -0.00046 2.07215 A24 1.89360 0.00012 0.00030 -0.00062 -0.00032 1.89328 A25 1.89439 0.00019 0.00068 0.00014 0.00081 1.89520 A26 1.93107 -0.00005 -0.00013 -0.00030 -0.00043 1.93064 A27 1.93290 -0.00002 -0.00004 -0.00010 -0.00014 1.93275 A28 1.93112 0.00042 -0.00047 0.00023 -0.00025 1.93088 A29 1.84642 -0.00006 -0.00026 -0.00014 -0.00040 1.84602 A30 1.93121 -0.00014 0.00042 0.00009 0.00036 1.93157 A31 2.14090 -0.00011 0.00031 -0.00016 0.00011 2.14100 A32 2.07023 0.00008 -0.00004 0.00017 0.00009 2.07031 A33 2.06970 0.00003 -0.00011 0.00006 -0.00009 2.06961 A34 2.13024 0.00000 -0.00013 0.00008 -0.00006 2.13018 A35 2.07350 0.00001 0.00005 -0.00008 -0.00004 2.07346 A36 2.07644 -0.00001 -0.00007 -0.00017 -0.00026 2.07619 A37 2.05571 -0.00007 -0.00034 -0.00041 -0.00081 2.05490 A38 2.13674 0.00011 0.00039 0.00052 0.00085 2.13759 A39 2.09011 -0.00005 -0.00004 -0.00032 -0.00042 2.08969 A40 2.22624 0.00020 0.00058 0.00009 0.00068 2.22692 A41 2.19917 -0.00019 -0.00046 -0.00023 -0.00068 2.19848 A42 1.85220 -0.00001 0.00001 0.00017 0.00018 1.85238 A43 1.82794 0.00021 0.00016 0.00011 0.00027 1.82820 A44 2.07451 -0.00002 0.00008 0.00005 0.00013 2.07464 A45 1.94739 0.00003 -0.00011 0.00005 -0.00006 1.94733 A46 1.82064 0.00002 0.00144 -0.00067 0.00076 1.82141 A47 1.96319 0.00016 -0.00016 0.00052 0.00036 1.96355 A48 1.91390 -0.00014 -0.00010 0.00016 0.00006 1.91396 A49 1.92471 -0.00033 -0.00022 -0.00014 -0.00036 1.92434 A50 1.92099 0.00026 -0.00049 -0.00006 -0.00055 1.92044 A51 1.91832 0.00004 -0.00040 0.00016 -0.00024 1.91808 A52 1.98376 -0.00008 0.00079 -0.00044 0.00034 1.98410 A53 1.91426 0.00020 0.00006 0.00015 0.00020 1.91447 A54 1.83664 -0.00017 -0.00006 -0.00022 -0.00028 1.83636 A55 1.96617 -0.00016 -0.00096 0.00055 -0.00041 1.96576 A56 1.86239 0.00009 0.00023 0.00009 0.00032 1.86271 A57 1.89321 0.00012 -0.00002 -0.00017 -0.00019 1.89302 A58 1.89892 0.00001 0.00000 0.00011 0.00011 1.89903 A59 1.91655 -0.00000 0.00006 -0.00015 -0.00010 1.91646 A60 1.91326 -0.00001 0.00010 -0.00013 -0.00003 1.91322 A61 1.90348 -0.00001 -0.00010 0.00016 0.00006 1.90354 A62 1.92427 0.00001 -0.00013 0.00011 -0.00003 1.92425 A63 1.90732 -0.00000 0.00007 -0.00008 -0.00001 1.90731 A64 1.94957 -0.00004 -0.00110 -0.00002 -0.00112 1.94845 A65 1.82621 -0.00009 0.00038 0.00061 0.00098 1.82720 A66 1.90941 0.00016 -0.00011 0.00048 0.00037 1.90978 A67 1.93747 0.00029 0.00025 -0.00047 -0.00022 1.93725 A68 1.94238 -0.00027 0.00033 -0.00032 0.00001 1.94238 A69 1.89464 -0.00003 0.00029 -0.00023 0.00006 1.89470 A70 1.95760 0.00002 -0.00008 0.00015 0.00008 1.95767 A71 1.88796 -0.00001 0.00006 -0.00016 -0.00009 1.88787 A72 1.88189 -0.00001 0.00004 -0.00023 -0.00019 1.88170 A73 1.92984 0.00001 -0.00003 0.00010 0.00007 1.92991 A74 1.91397 -0.00001 0.00003 0.00011 0.00014 1.91411 A75 1.89074 -0.00000 -0.00002 0.00001 -0.00001 1.89073 A76 1.97145 -0.00004 0.00030 -0.00010 0.00019 1.97165 A77 1.89647 0.00001 -0.00005 0.00017 0.00012 1.89659 A78 1.88729 0.00001 -0.00000 -0.00028 -0.00028 1.88701 A79 1.90728 0.00002 -0.00036 -0.00017 -0.00053 1.90675 A80 1.91609 -0.00001 -0.00010 0.00012 0.00001 1.91610 A81 1.88313 0.00000 0.00022 0.00029 0.00051 1.88365 A82 1.89037 0.00064 -0.00048 -0.00036 -0.00084 1.88953 A83 1.91252 0.00005 0.00018 -0.00014 0.00003 1.91255 A84 1.88642 -0.00044 -0.00030 0.00027 -0.00004 1.88638 A85 1.95930 -0.00022 0.00068 -0.00037 0.00031 1.95962 A86 1.90905 -0.00009 -0.00018 0.00062 0.00043 1.90948 A87 1.90480 0.00004 0.00007 0.00001 0.00008 1.90488 A88 1.93250 -0.00013 -0.00065 -0.00001 -0.00066 1.93184 A89 1.90811 0.00001 -0.00013 -0.00035 -0.00049 1.90762 A90 1.91651 0.00001 0.00015 0.00001 0.00016 1.91668 A91 1.87992 0.00005 -0.00029 -0.00020 -0.00049 1.87943 A92 1.95203 0.00006 0.00066 0.00026 0.00091 1.95294 A93 1.87306 -0.00001 0.00027 0.00028 0.00055 1.87362 A94 1.94579 0.00003 0.00010 0.00023 0.00033 1.94612 A95 1.92664 -0.00001 -0.00002 -0.00015 -0.00017 1.92648 A96 1.93794 0.00002 -0.00008 -0.00006 -0.00013 1.93781 A97 1.88696 -0.00002 0.00007 -0.00003 0.00003 1.88700 A98 1.88070 -0.00001 -0.00003 0.00006 0.00004 1.88073 A99 1.88361 -0.00000 -0.00005 -0.00005 -0.00010 1.88351 A100 1.94872 -0.00004 0.00003 -0.00006 -0.00003 1.94869 A101 1.93070 -0.00000 -0.00022 0.00004 -0.00017 1.93052 A102 1.93392 0.00006 0.00017 -0.00001 0.00016 1.93408 A103 1.87737 0.00001 -0.00001 0.00010 0.00009 1.87745 A104 1.89074 -0.00000 0.00007 0.00003 0.00010 1.89084 A105 1.87995 -0.00002 -0.00004 -0.00011 -0.00014 1.87981 A106 1.87567 0.00016 -0.00047 -0.00006 -0.00051 1.87516 A107 1.85716 0.00003 -0.00014 0.00018 0.00000 1.85717 A108 1.93334 -0.00004 0.00007 0.00003 0.00012 1.93346 A109 1.98440 -0.00025 0.00001 -0.00040 -0.00037 1.98403 A110 1.89851 0.00006 0.00042 0.00015 0.00056 1.89907 A111 1.91442 0.00003 0.00009 0.00009 0.00018 1.91460 A112 1.93430 0.00009 -0.00059 -0.00013 -0.00070 1.93360 A113 1.84601 -0.00004 -0.00014 -0.00013 -0.00035 1.84567 A114 1.88689 0.00009 0.00042 0.00001 0.00045 1.88734 A115 1.95495 -0.00015 0.00008 0.00028 0.00040 1.95534 A116 1.90598 0.00007 0.00039 -0.00019 0.00017 1.90615 A117 1.93414 -0.00006 -0.00018 0.00016 -0.00000 1.93414 A118 2.02043 -0.00001 0.00009 -0.00015 -0.00004 2.02039 A119 1.97141 0.00000 0.00033 0.00003 0.00037 1.97178 A120 1.96283 -0.00001 0.00000 -0.00022 -0.00023 1.96260 A121 1.75635 -0.00001 0.00007 0.00000 0.00004 1.75639 A122 1.87102 0.00002 -0.00018 0.00017 -0.00001 1.87101 A123 1.86469 0.00002 -0.00036 0.00023 -0.00011 1.86457 A124 1.92873 -0.00008 -0.00046 0.00028 -0.00017 1.92856 A125 1.88729 -0.00004 0.00005 0.00002 0.00008 1.88737 A126 1.91630 0.00003 0.00027 -0.00012 0.00013 1.91643 A127 1.78797 0.00018 0.00007 0.00012 0.00012 1.78809 A128 1.98575 -0.00006 -0.00003 -0.00008 -0.00009 1.98567 A129 1.95256 -0.00004 0.00010 -0.00021 -0.00007 1.95249 A130 2.12381 0.00006 -0.00015 -0.00015 -0.00030 2.12351 A131 2.12586 -0.00017 0.00015 0.00040 0.00054 2.12640 A132 2.03352 0.00011 0.00000 -0.00025 -0.00025 2.03327 A133 2.13790 0.00001 0.00009 0.00004 0.00012 2.13803 A134 2.12945 0.00002 -0.00014 -0.00030 -0.00044 2.12901 A135 2.01577 -0.00003 0.00008 0.00026 0.00033 2.01610 A136 2.07742 0.00004 0.00018 -0.00023 -0.00005 2.07737 A137 2.14447 0.00004 0.00014 0.00023 0.00037 2.14483 A138 2.06130 -0.00008 -0.00031 0.00000 -0.00031 2.06099 A139 2.24109 0.00018 0.00010 -0.00002 0.00009 2.24117 A140 1.83933 -0.00002 -0.00004 -0.00001 -0.00006 1.83927 A141 2.20271 -0.00015 -0.00005 0.00003 -0.00002 2.20269 A142 2.31881 -0.00010 -0.00022 0.00022 -0.00000 2.31881 A143 1.92933 -0.00009 -0.00004 -0.00016 -0.00020 1.92913 A144 2.03505 0.00019 0.00026 -0.00006 0.00020 2.03525 A145 1.97582 -0.00009 -0.00007 -0.00012 -0.00019 1.97563 A146 2.11386 0.00001 0.00004 -0.00014 -0.00010 2.11376 A147 2.19346 0.00008 0.00004 0.00025 0.00029 2.19374 A148 2.24539 0.00004 0.00014 -0.00007 0.00007 2.24546 A149 2.01887 -0.00002 -0.00006 0.00004 -0.00002 2.01885 A150 2.01893 -0.00002 -0.00009 0.00003 -0.00006 2.01887 D1 3.03753 -0.00001 0.00003 -0.00189 -0.00186 3.03567 D2 0.95543 -0.00000 0.00012 -0.00206 -0.00194 0.95349 D3 -1.14016 0.00001 -0.00007 -0.00178 -0.00185 -1.14201 D4 -3.09877 0.00051 -0.00476 0.00384 -0.00092 -3.09968 D5 1.25642 0.00042 -0.00426 0.00387 -0.00039 1.25603 D6 -0.92815 0.00057 -0.00462 0.00419 -0.00044 -0.92858 D7 -0.53866 0.00102 -0.00051 0.00535 0.00485 -0.53380 D8 1.35938 0.00061 -0.00002 0.00509 0.00506 1.36444 D9 -2.64365 0.00019 -0.00067 0.00394 0.00327 -2.64038 D10 -0.87983 0.00024 -0.00072 -0.00164 -0.00237 -0.88220 D11 -2.80751 -0.00049 -0.00057 -0.00279 -0.00336 -2.81087 D12 1.21445 0.00031 -0.00005 -0.00134 -0.00140 1.21305 D13 -3.13441 0.00053 0.00559 0.00046 0.00605 -3.12836 D14 1.27313 0.00054 0.00619 0.00126 0.00745 1.28058 D15 -0.95315 0.00054 0.00642 0.00034 0.00676 -0.94639 D16 2.11367 0.00052 0.00130 -0.00543 -0.00413 2.10955 D17 -2.28688 0.00079 0.00099 -0.00452 -0.00354 -2.29042 D18 0.00937 0.00034 0.00019 -0.00491 -0.00471 0.00466 D19 -0.81804 0.00018 -0.00839 -0.00114 -0.00953 -0.82757 D20 -2.70692 -0.00073 -0.00847 -0.00218 -0.01066 -2.71757 D21 1.30509 -0.00001 -0.00803 -0.00117 -0.00921 1.29588 D22 3.11226 -0.00000 -0.00244 0.00166 -0.00078 3.11148 D23 -1.31847 0.00005 -0.00240 0.00199 -0.00041 -1.31888 D24 0.89429 0.00007 -0.00233 0.00186 -0.00048 0.89381 D25 -1.68151 -0.00013 -0.00158 -0.00400 -0.00558 -1.68708 D26 2.77131 -0.00014 -0.00180 -0.00382 -0.00562 2.76570 D27 0.54103 -0.00014 -0.00195 -0.00377 -0.00572 0.53531 D28 2.80525 0.00000 -0.00093 -0.00104 -0.00198 2.80327 D29 -1.64566 -0.00005 -0.00088 -0.00127 -0.00215 -1.64781 D30 0.58623 -0.00006 -0.00074 -0.00132 -0.00206 0.58417 D31 -2.07255 0.00054 -0.00079 0.00045 -0.00035 -2.07290 D32 2.11310 0.00027 -0.00073 0.00064 -0.00009 2.11300 D33 0.08599 0.00027 -0.00122 0.00037 -0.00085 0.08514 D34 -2.67522 0.00006 -0.00280 -0.00256 -0.00536 -2.68058 D35 -0.53257 0.00023 -0.00215 -0.00333 -0.00549 -0.53805 D36 1.54135 0.00005 -0.00215 -0.00325 -0.00539 1.53596 D37 -1.49349 0.00015 -0.00237 0.00282 0.00042 -1.49306 D38 2.84572 -0.00000 -0.00224 0.00252 0.00032 2.84604 D39 0.71097 0.00004 -0.00255 0.00284 0.00028 0.71125 D40 -1.26922 0.00016 0.00421 0.00294 0.00715 -1.26207 D41 0.94919 0.00005 0.00358 0.00346 0.00704 0.95622 D42 2.98244 0.00020 0.00355 0.00321 0.00676 2.98920 D43 1.11922 0.00002 0.00159 -0.00003 0.00158 1.12080 D44 3.13103 -0.00001 0.00199 -0.00011 0.00187 3.13289 D45 -1.03976 0.00001 0.00177 0.00005 0.00182 -1.03794 D46 -2.42517 0.00016 0.00069 0.00162 0.00232 -2.42284 D47 -0.29354 -0.00003 0.00037 0.00122 0.00161 -0.29193 D48 1.78626 0.00001 0.00043 0.00146 0.00189 1.78815 D49 1.99843 -0.00009 -0.00077 -0.00092 -0.00169 1.99674 D50 -0.12398 0.00006 -0.00045 -0.00110 -0.00156 -0.12555 D51 -2.19647 0.00011 -0.00038 -0.00123 -0.00161 -2.19808 D52 -1.38886 0.00000 -0.00111 0.00007 -0.00104 -1.38989 D53 2.77493 -0.00001 -0.00081 0.00024 -0.00058 2.77435 D54 0.73526 -0.00002 -0.00104 -0.00005 -0.00109 0.73417 D55 1.82765 0.00001 -0.00162 -0.00105 -0.00267 1.82498 D56 -0.29175 0.00000 -0.00132 -0.00089 -0.00221 -0.29396 D57 -2.33142 -0.00001 -0.00155 -0.00117 -0.00272 -2.33414 D58 0.02380 -0.00001 -0.00046 0.00003 -0.00042 0.02338 D59 -3.11679 0.00000 -0.00021 -0.00028 -0.00048 -3.11727 D60 3.09050 -0.00002 0.00006 0.00116 0.00121 3.09172 D61 -0.05009 -0.00000 0.00031 0.00085 0.00116 -0.04893 D62 1.45409 0.00000 -0.00184 0.00116 -0.00068 1.45341 D63 -2.69613 0.00002 -0.00188 0.00128 -0.00061 -2.69674 D64 -0.65492 0.00001 -0.00185 0.00108 -0.00077 -0.65569 D65 -1.60348 0.00002 0.00065 0.00359 0.00424 -1.59925 D66 0.52949 0.00004 0.00060 0.00371 0.00431 0.53379 D67 2.57069 0.00003 0.00064 0.00351 0.00415 2.57484 D68 0.03931 -0.00002 0.00116 0.00077 0.00193 0.04123 D69 -3.09050 -0.00004 0.00075 -0.00002 0.00073 -3.08976 D70 3.09674 -0.00004 -0.00132 -0.00166 -0.00299 3.09375 D71 -0.03306 -0.00006 -0.00173 -0.00245 -0.00418 -0.03724 D72 0.02761 0.00005 0.00299 0.00315 0.00614 0.03375 D73 -3.11362 0.00006 0.00253 0.00224 0.00477 -3.10884 D74 3.13106 -0.00010 -0.00100 -0.00311 -0.00411 3.12695 D75 -0.01017 -0.00010 -0.00146 -0.00401 -0.00547 -0.01564 D76 2.86067 -0.00005 -0.00425 0.00109 -0.00317 2.85751 D77 0.81017 -0.00006 -0.00377 0.00113 -0.00262 0.80755 D78 -1.32848 0.00002 -0.00420 0.00118 -0.00301 -1.33149 D79 -0.41024 -0.00004 -0.00248 0.00140 -0.00109 -0.41133 D80 -2.46074 -0.00004 -0.00200 0.00145 -0.00055 -2.46128 D81 1.68380 0.00004 -0.00243 0.00150 -0.00094 1.68286 D82 -0.10577 -0.00000 0.00147 0.00076 0.00224 -0.10353 D83 3.04662 -0.00004 0.00134 0.00098 0.00233 3.04896 D84 -3.13856 -0.00000 0.00004 0.00052 0.00056 -3.13800 D85 0.01384 -0.00003 -0.00009 0.00074 0.00065 0.01449 D86 -3.05315 0.00001 -0.00111 -0.00087 -0.00196 -3.05511 D87 0.09880 -0.00001 -0.00139 -0.00021 -0.00158 0.09722 D88 -0.01818 0.00004 0.00041 -0.00061 -0.00020 -0.01838 D89 3.13377 0.00002 0.00012 0.00005 0.00017 3.13395 D90 3.13634 -0.00001 0.00099 0.00000 0.00100 3.13733 D91 -0.00456 0.00000 0.00047 0.00029 0.00076 -0.00380 D92 0.01405 -0.00002 -0.00054 0.00020 -0.00034 0.01372 D93 -3.13846 0.00000 -0.00024 -0.00050 -0.00074 -3.13920 D94 3.13881 -0.00000 -0.00076 -0.00207 -0.00283 3.13599 D95 -0.00313 -0.00001 -0.00032 -0.00120 -0.00152 -0.00465 D96 0.00251 0.00002 0.00028 0.00095 0.00123 0.00374 D97 -3.13782 -0.00004 -0.00082 -0.00139 -0.00220 -3.14003 D98 -3.13422 -0.00002 0.00053 0.00015 0.00068 -3.13354 D99 -0.00554 0.00002 0.00070 -0.00012 0.00058 -0.00497 D100 0.00173 -0.00003 -0.00043 -0.00026 -0.00069 0.00104 D101 -3.14113 0.00004 0.00067 0.00208 0.00275 -3.13838 D102 -0.67811 0.00047 0.00170 -0.00216 -0.00046 -0.67857 D103 -2.86918 0.00039 0.00178 -0.00246 -0.00068 -2.86986 D104 1.33828 0.00027 0.00219 -0.00261 -0.00042 1.33786 D105 1.40788 0.00017 0.00224 -0.00248 -0.00024 1.40765 D106 -0.78319 0.00009 0.00232 -0.00277 -0.00045 -0.78365 D107 -2.85892 -0.00003 0.00274 -0.00293 -0.00019 -2.85911 D108 -2.73497 0.00022 0.00155 -0.00180 -0.00026 -2.73523 D109 1.35714 0.00014 0.00162 -0.00210 -0.00048 1.35667 D110 -0.71858 0.00003 0.00204 -0.00226 -0.00021 -0.71879 D111 -2.89072 0.00008 -0.00115 -0.00362 -0.00477 -2.89549 D112 -0.85972 0.00012 -0.00122 -0.00317 -0.00438 -0.86410 D113 1.25265 0.00010 -0.00045 -0.00400 -0.00445 1.24820 D114 1.28065 0.00005 -0.00169 -0.00376 -0.00545 1.27519 D115 -2.97154 0.00009 -0.00175 -0.00331 -0.00507 -2.97661 D116 -0.85917 0.00007 -0.00099 -0.00415 -0.00513 -0.86430 D117 -0.83874 0.00005 -0.00072 -0.00383 -0.00455 -0.84328 D118 1.19226 0.00009 -0.00078 -0.00338 -0.00416 1.18810 D119 -2.97855 0.00007 -0.00002 -0.00421 -0.00423 -2.98278 D120 -0.94075 0.00001 -0.00207 0.00207 0.00000 -0.94075 D121 -3.03835 0.00002 -0.00221 0.00207 -0.00014 -3.03850 D122 1.15656 0.00002 -0.00209 0.00227 0.00018 1.15674 D123 1.08362 -0.00008 -0.00053 0.00147 0.00094 1.08456 D124 -1.01398 -0.00006 -0.00067 0.00146 0.00079 -1.01319 D125 -3.10226 -0.00006 -0.00054 0.00166 0.00111 -3.10114 D126 -3.07859 0.00005 -0.00155 0.00140 -0.00015 -3.07874 D127 1.10699 0.00007 -0.00169 0.00139 -0.00030 1.10669 D128 -0.98128 0.00007 -0.00157 0.00159 0.00002 -0.98126 D129 1.00717 -0.00001 0.00145 -0.00294 -0.00149 1.00568 D130 3.09733 -0.00002 0.00131 -0.00283 -0.00152 3.09581 D131 -1.10212 -0.00001 0.00123 -0.00293 -0.00171 -1.10383 D132 -0.98608 -0.00010 0.00006 -0.00219 -0.00213 -0.98821 D133 1.10408 -0.00011 -0.00009 -0.00207 -0.00216 1.10191 D134 -3.09538 -0.00011 -0.00017 -0.00218 -0.00235 -3.09773 D135 -3.10927 0.00012 0.00092 -0.00208 -0.00116 -3.11043 D136 -1.01912 0.00011 0.00077 -0.00196 -0.00119 -1.02031 D137 1.06462 0.00011 0.00069 -0.00207 -0.00138 1.06324 D138 -0.68456 0.00001 -0.00148 0.00152 0.00004 -0.68452 D139 2.45603 -0.00000 -0.00173 0.00183 0.00010 2.45613 D140 1.54370 -0.00005 -0.00113 0.00147 0.00034 1.54404 D141 -1.59890 -0.00007 -0.00138 0.00178 0.00040 -1.59850 D142 -2.68183 0.00004 -0.00143 0.00180 0.00037 -2.68146 D143 0.45876 0.00002 -0.00168 0.00211 0.00043 0.45919 D144 3.08467 0.00001 0.00064 -0.00139 -0.00075 3.08391 D145 0.97571 -0.00000 0.00063 -0.00137 -0.00073 0.97497 D146 -1.10813 -0.00000 0.00066 -0.00151 -0.00085 -1.10899 D147 -1.10827 0.00000 0.00065 -0.00142 -0.00077 -1.10904 D148 3.06596 -0.00000 0.00065 -0.00140 -0.00075 3.06520 D149 0.98211 -0.00000 0.00067 -0.00154 -0.00087 0.98124 D150 0.98598 0.00000 0.00060 -0.00136 -0.00076 0.98521 D151 -1.12298 -0.00000 0.00059 -0.00134 -0.00075 -1.12373 D152 3.07636 -0.00000 0.00061 -0.00148 -0.00086 3.07550 D153 -2.98604 -0.00001 -0.00004 -0.00044 -0.00048 -2.98652 D154 -0.91756 -0.00002 -0.00087 -0.00091 -0.00178 -0.91934 D155 1.13306 -0.00001 -0.00053 -0.00077 -0.00130 1.13176 D156 -0.87276 -0.00001 -0.00016 -0.00042 -0.00058 -0.87333 D157 1.19572 -0.00002 -0.00099 -0.00088 -0.00188 1.19384 D158 -3.03684 -0.00001 -0.00065 -0.00074 -0.00140 -3.03824 D159 1.18935 -0.00000 -0.00016 -0.00010 -0.00026 1.18909 D160 -3.02536 -0.00000 -0.00100 -0.00057 -0.00156 -3.02692 D161 -0.97474 0.00000 -0.00066 -0.00043 -0.00108 -0.97582 D162 1.00978 0.00048 0.00164 0.00167 0.00334 1.01312 D163 3.06690 0.00039 0.00114 0.00160 0.00271 3.06961 D164 -1.06702 0.00027 0.00124 0.00186 0.00310 -1.06392 D165 -1.10419 0.00012 0.00131 0.00233 0.00367 -1.10051 D166 0.95294 0.00003 0.00081 0.00226 0.00304 0.95597 D167 3.10220 -0.00009 0.00091 0.00252 0.00343 3.10563 D168 3.06196 0.00027 0.00089 0.00213 0.00306 3.06502 D169 -1.16410 0.00018 0.00039 0.00206 0.00242 -1.16168 D170 0.98516 0.00006 0.00049 0.00232 0.00281 0.98797 D171 0.60953 0.00003 0.00633 0.00990 0.01623 0.62576 D172 -2.54379 0.00005 0.00674 0.01069 0.01742 -2.52637 D173 -1.47598 0.00005 0.00706 0.01045 0.01751 -1.45847 D174 1.65389 0.00008 0.00746 0.01124 0.01870 1.67259 D175 2.75314 -0.00001 0.00653 0.01009 0.01661 2.76975 D176 -0.40018 0.00002 0.00693 0.01087 0.01780 -0.38238 D177 2.71289 -0.00003 0.00036 -0.00092 -0.00057 2.71232 D178 0.58211 -0.00002 -0.00014 -0.00088 -0.00103 0.58109 D179 -1.36409 -0.00004 0.00028 -0.00119 -0.00091 -1.36500 D180 -1.50909 0.00005 -0.00031 -0.00109 -0.00140 -1.51050 D181 2.64331 0.00006 -0.00081 -0.00105 -0.00186 2.64145 D182 0.69711 0.00004 -0.00039 -0.00136 -0.00175 0.69536 D183 0.62078 -0.00002 0.00030 -0.00112 -0.00081 0.61997 D184 -1.51001 -0.00001 -0.00019 -0.00107 -0.00127 -1.51127 D185 2.82698 -0.00003 0.00023 -0.00139 -0.00115 2.82583 D186 -1.52024 -0.00005 0.00049 0.00032 0.00082 -1.51942 D187 0.48712 -0.00003 0.00038 0.00053 0.00090 0.48802 D188 2.59788 0.00001 0.00053 0.00031 0.00084 2.59873 D189 2.65389 -0.00005 0.00126 0.00040 0.00166 2.65555 D190 -1.62194 -0.00003 0.00115 0.00061 0.00174 -1.62019 D191 0.48883 0.00001 0.00130 0.00040 0.00169 0.49051 D192 0.52062 0.00000 0.00082 0.00034 0.00116 0.52177 D193 2.52798 0.00002 0.00071 0.00054 0.00124 2.52922 D194 -1.64444 0.00006 0.00087 0.00033 0.00118 -1.64326 D195 -0.75875 -0.00001 -0.00102 0.00072 -0.00030 -0.75906 D196 -2.79607 0.00001 -0.00055 0.00033 -0.00020 -2.79627 D197 1.35363 -0.00001 -0.00060 0.00046 -0.00013 1.35350 D198 1.40613 -0.00003 -0.00069 0.00055 -0.00014 1.40599 D199 -0.63120 -0.00001 -0.00022 0.00017 -0.00004 -0.63123 D200 -2.76468 -0.00004 -0.00028 0.00029 0.00003 -2.76465 D201 -2.92597 -0.00001 -0.00098 0.00082 -0.00017 -2.92615 D202 1.31989 0.00001 -0.00051 0.00043 -0.00007 1.31982 D203 -0.81359 -0.00001 -0.00056 0.00056 -0.00000 -0.81359 D204 0.00017 0.00000 0.00046 0.00207 0.00252 0.00269 D205 3.14103 -0.00001 0.00100 0.00177 0.00277 -3.13938 D206 -3.14106 0.00001 -0.00000 0.00117 0.00116 -3.13990 D207 -0.00019 -0.00000 0.00055 0.00086 0.00141 0.00122 D208 -0.00610 0.00002 -0.00023 -0.00065 -0.00089 -0.00698 D209 3.13606 0.00003 -0.00066 -0.00042 -0.00108 3.13498 D210 -3.13720 -0.00001 -0.00037 -0.00044 -0.00080 -3.13799 D211 0.00496 -0.00001 -0.00079 -0.00020 -0.00099 0.00397 Item Value Threshold Converged? Maximum Force 0.001019 0.002500 YES RMS Force 0.000187 0.001667 YES Maximum Displacement 0.077307 0.010000 NO RMS Displacement 0.013812 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H36N7O16P3S)] Deg. of freedom 246 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -12.179021 -1.729047 -1.882319 2 15 0 0.769298 4.078052 -0.635692 3 15 0 3.341128 3.140923 -0.966352 4 15 0 8.105105 -1.754978 0.282289 5 8 0 1.974722 3.105568 -0.041057 6 8 0 -0.412510 3.964998 0.397435 7 8 0 4.332353 2.140764 -0.233054 8 8 0 6.540194 -2.120861 0.292911 9 8 0 0.275109 3.289533 -1.937235 10 8 0 3.972387 4.564979 -0.648273 11 8 0 8.677269 -2.747516 1.410426 12 8 0 8.586560 -2.445389 -1.090370 13 8 0 -1.394047 0.554544 2.554913 14 8 0 4.554235 -3.555409 -0.866242 15 8 0 4.022541 -0.438759 0.860190 16 8 0 1.299527 5.450357 -0.839530 17 8 0 2.995850 2.810864 -2.377810 18 8 0 8.448967 -0.322920 0.441249 19 8 0 -3.535802 -0.714221 1.287667 20 8 0 -8.864192 -0.446170 1.390147 21 7 0 -4.910059 0.835333 2.198574 22 7 0 -8.300939 -1.217336 -0.673783 23 7 0 -2.261808 -3.012153 -0.027444 24 7 0 2.174696 -1.799906 0.517245 25 7 0 0.047912 -1.203090 0.930216 26 7 0 -0.594565 -4.399032 -0.858563 27 7 0 1.760190 -3.914288 -0.662065 28 6 0 -2.162015 2.276527 0.917544 29 6 0 -2.492358 1.315083 2.122825 30 6 0 -10.612731 -0.832020 -1.491154 31 6 0 -0.749511 2.811242 1.230796 32 6 0 -9.593779 -1.835214 -0.935967 33 6 0 -6.127806 0.051881 2.011687 34 6 0 4.852632 0.986063 -0.939616 35 6 0 -6.661697 0.108506 0.573506 36 6 0 -2.166965 1.545706 -0.437760 37 6 0 -3.171868 3.438663 0.889988 38 6 0 3.637150 -1.774280 0.606716 39 6 0 5.187840 -0.089171 0.085059 40 6 0 4.346676 -2.192754 -0.701722 41 6 0 5.654596 -1.397515 -0.581613 42 6 0 -3.685328 0.384284 1.829227 43 6 0 -8.042541 -0.540169 0.484343 44 6 0 -0.957267 -3.268519 -0.209224 45 6 0 1.379429 -2.798621 -0.013954 46 6 0 0.066678 -2.405308 0.248468 47 6 0 1.313676 -0.883075 1.078941 48 6 0 0.704124 -4.647805 -1.043417 49 1 0 -12.904866 -0.635504 -2.196624 50 1 0 1.066613 3.064876 -2.487227 51 1 0 3.258028 5.247493 -0.709163 52 1 0 8.752667 -2.288551 2.263691 53 1 0 9.428752 -2.064091 -1.390497 54 1 0 -1.179082 -0.150176 1.898160 55 1 0 3.654769 -3.958957 -0.922837 56 1 0 -4.974063 1.722069 2.677853 57 1 0 -7.601002 -1.225733 -1.401916 58 1 0 -2.925720 -3.695616 -0.360418 59 1 0 -2.593068 -2.184067 0.464495 60 1 0 -2.753026 1.956220 2.976585 61 1 0 -10.804141 -0.064122 -0.738139 62 1 0 -10.223537 -0.359543 -2.398217 63 1 0 -0.690337 3.183474 2.256388 64 1 0 0.004051 2.037405 1.099220 65 1 0 -9.441683 -2.659229 -1.640850 66 1 0 -9.962409 -2.251405 0.004979 67 1 0 -6.892430 0.426589 2.694332 68 1 0 -5.910779 -0.984683 2.285526 69 1 0 4.118604 0.644453 -1.673552 70 1 0 5.766382 1.289706 -1.460364 71 1 0 -6.765519 1.157951 0.265838 72 1 0 -5.944730 -0.362044 -0.107458 73 1 0 -3.169190 4.000049 1.833376 74 1 0 -1.503986 0.674867 -0.426450 75 1 0 -1.833029 2.216819 -1.233317 76 1 0 -3.172761 1.196323 -0.691960 77 1 0 -2.929174 4.140432 0.087675 78 1 0 -4.187361 3.067859 0.712448 79 1 0 3.953192 -2.432964 1.425974 80 1 0 5.949652 0.291196 0.769131 81 1 0 3.778169 -1.748830 -1.537869 82 1 0 6.132904 -1.250464 -1.554454 83 1 0 1.685827 0.001729 1.573162 84 1 0 0.936750 -5.569350 -1.572322 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0818386 0.0209401 0.0179145 808 basis functions, 1584 primitive gaussians, 808 cartesian basis functions 200 alpha electrons 200 beta electrons nuclear repulsion energy 7642.8072616559 Hartrees. NAtoms= 84 NActive= 84 NUniq= 84 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) (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) (A) (A) (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= 9.98D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -3831.30199310 A.U. after 10 cycles Convg = 0.5204D-08 -V/T = 2.0071 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002214539 RMS 0.000286853 Step number 76 out of a maximum of 457 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.14D+00 RLast= 5.90D-02 DXMaxT set to 2.50D-01 Eigenvalues --- 0.00187 0.00237 0.00258 0.00267 0.00274 Eigenvalues --- 0.00298 0.00347 0.00427 0.00468 0.00655 Eigenvalues --- 0.00708 0.00780 0.00807 0.00909 0.01157 Eigenvalues --- 0.01377 0.01543 0.01744 0.01883 0.01929 Eigenvalues --- 0.02029 0.02146 0.02152 0.02224 0.02232 Eigenvalues --- 0.02339 0.02369 0.02456 0.02484 0.02548 Eigenvalues --- 0.02576 0.02662 0.02813 0.02878 0.02899 Eigenvalues --- 0.03034 0.03113 0.03339 0.03366 0.03432 Eigenvalues --- 0.03676 0.03886 0.04239 0.04424 0.04494 Eigenvalues --- 0.04513 0.04544 0.04606 0.04933 0.05004 Eigenvalues --- 0.05064 0.05135 0.05188 0.05282 0.05326 Eigenvalues --- 0.05365 0.05395 0.05437 0.05469 0.05481 Eigenvalues --- 0.05511 0.05562 0.05576 0.05644 0.05669 Eigenvalues --- 0.05761 0.05774 0.05798 0.05868 0.06034 Eigenvalues --- 0.06079 0.06526 0.06779 0.06998 0.07418 Eigenvalues --- 0.07614 0.08727 0.09211 0.09258 0.09684 Eigenvalues --- 0.09782 0.09916 0.10484 0.10912 0.11788 Eigenvalues --- 0.12127 0.12298 0.12886 0.12971 0.13010 Eigenvalues --- 0.13280 0.13567 0.13854 0.13898 0.14125 Eigenvalues --- 0.14293 0.14578 0.14992 0.15553 0.15617 Eigenvalues --- 0.15696 0.15839 0.15888 0.15956 0.15992 Eigenvalues --- 0.15999 0.16008 0.16020 0.16033 0.16053 Eigenvalues --- 0.16074 0.16098 0.16121 0.16183 0.16226 Eigenvalues --- 0.16332 0.16417 0.16696 0.17162 0.17507 Eigenvalues --- 0.17638 0.17969 0.18363 0.18509 0.19348 Eigenvalues --- 0.20095 0.20342 0.20790 0.21242 0.21456 Eigenvalues --- 0.21789 0.21923 0.22016 0.22092 0.22214 Eigenvalues --- 0.22454 0.22517 0.22842 0.22981 0.23404 Eigenvalues --- 0.23799 0.24237 0.24782 0.24901 0.24954 Eigenvalues --- 0.25127 0.25162 0.25307 0.25423 0.25828 Eigenvalues --- 0.26016 0.26197 0.26247 0.26378 0.26566 Eigenvalues --- 0.26708 0.26953 0.27278 0.27763 0.27883 Eigenvalues --- 0.28067 0.28467 0.29242 0.30632 0.32647 Eigenvalues --- 0.33869 0.33962 0.34070 0.34143 0.34153 Eigenvalues --- 0.34230 0.34231 0.34294 0.34306 0.34340 Eigenvalues --- 0.34440 0.34442 0.34487 0.34495 0.34527 Eigenvalues --- 0.34562 0.34607 0.34642 0.34678 0.34896 Eigenvalues --- 0.35137 0.35369 0.35918 0.36669 0.37125 Eigenvalues --- 0.38600 0.38840 0.39675 0.40154 0.41664 Eigenvalues --- 0.41857 0.43633 0.44013 0.44354 0.45513 Eigenvalues --- 0.46858 0.47713 0.48276 0.49756 0.49960 Eigenvalues --- 0.50702 0.51401 0.51616 0.52277 0.52773 Eigenvalues --- 0.53279 0.53982 0.55420 0.55840 0.58550 Eigenvalues --- 0.58978 0.61042 0.61219 0.61833 0.62997 Eigenvalues --- 0.64001 0.65487 0.66255 0.69165 0.70321 Eigenvalues --- 0.72348 0.75734 0.76666 0.77303 0.78427 Eigenvalues --- 0.80354 0.89283 0.92268 0.93922 0.95053 Eigenvalues --- 0.96594 0.97852 0.98992 0.99490 1.00599 Eigenvalues --- 1.01139 1.01535 1.03055 1.46294 3.01653 Eigenvalues --- 15.607851000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.317 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.28377 0.14455 -0.26333 -0.15216 -0.12853 DIIS coeff's: 0.03416 0.22500 -0.04519 -0.05731 -0.01402 DIIS coeff's: -0.04821 0.05311 -0.01974 0.01196 -0.02408 Cosine: 0.529 > 0.500 Length: 1.781 GDIIS step was calculated using 15 of the last 24 vectors. Iteration 1 RMS(Cart)= 0.00734485 RMS(Int)= 0.00002076 Iteration 2 RMS(Cart)= 0.00008417 RMS(Int)= 0.00001523 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001523 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.49008 0.00001 -0.00004 0.00002 -0.00002 3.49006 R2 2.55041 0.00001 0.00004 -0.00004 -0.00001 2.55041 R3 3.13510 0.00084 0.00057 0.00040 0.00097 3.13608 R4 2.97403 -0.00012 0.00005 -0.00013 -0.00008 2.97395 R5 3.02356 0.00015 -0.00021 0.00003 -0.00018 3.02338 R6 2.80668 0.00009 0.00010 0.00010 0.00020 2.80688 R7 3.11919 -0.00005 -0.00009 -0.00022 -0.00031 3.11887 R8 3.00019 -0.00018 -0.00020 0.00001 -0.00020 2.99999 R9 3.00437 0.00006 0.00012 -0.00022 -0.00009 3.00427 R10 2.81586 -0.00006 0.00005 -0.00003 0.00002 2.81588 R11 3.03707 -0.00006 0.00043 0.00005 0.00049 3.03756 R12 3.03840 -0.00008 0.00020 0.00003 0.00024 3.03864 R13 3.04279 0.00008 0.00002 0.00005 0.00007 3.04286 R14 2.79928 -0.00004 -0.00004 -0.00002 -0.00006 2.79922 R15 2.76392 -0.00004 -0.00073 -0.00018 -0.00091 2.76301 R16 2.74060 0.00006 0.00047 -0.00005 0.00043 2.74102 R17 2.72036 0.00002 0.00016 -0.00004 0.00012 2.72047 R18 1.87020 -0.00010 0.00017 -0.00014 0.00003 1.87023 R19 1.87058 0.00027 -0.00017 0.00024 0.00008 1.87066 R20 1.83644 -0.00004 0.00003 -0.00001 0.00002 1.83646 R21 1.83678 -0.00003 0.00002 -0.00000 0.00002 1.83680 R22 2.65330 -0.00005 0.00034 -0.00021 0.00013 2.65343 R23 1.86516 -0.00010 0.00021 -0.00002 0.00018 1.86534 R24 2.62324 0.00003 -0.00014 0.00012 -0.00001 2.62322 R25 1.86604 -0.00004 -0.00009 -0.00003 -0.00011 1.86593 R26 2.67006 0.00072 0.00005 0.00013 0.00018 2.67024 R27 2.72603 0.00041 -0.00005 0.00024 0.00016 2.72620 R28 2.33162 -0.00025 0.00006 -0.00006 -0.00000 2.33161 R29 2.31785 -0.00000 -0.00001 0.00005 0.00004 2.31788 R30 2.75902 0.00001 -0.00016 0.00010 -0.00007 2.75895 R31 2.56323 -0.00000 -0.00014 0.00006 -0.00008 2.56315 R32 1.90863 -0.00004 0.00004 -0.00001 0.00003 1.90866 R33 2.75275 -0.00000 0.00001 0.00005 0.00005 2.75280 R34 2.58180 -0.00002 -0.00006 -0.00001 -0.00007 2.58173 R35 1.90868 -0.00001 -0.00002 0.00001 -0.00001 1.90867 R36 2.53575 0.00005 -0.00016 0.00009 -0.00007 2.53568 R37 1.90738 -0.00005 0.00007 -0.00002 0.00005 1.90743 R38 1.92480 -0.00014 0.00033 0.00007 0.00041 1.92520 R39 2.76923 -0.00001 -0.00005 0.00037 0.00031 2.76954 R40 2.61306 -0.00006 0.00015 -0.00003 0.00012 2.61318 R41 2.60305 -0.00001 -0.00026 -0.00006 -0.00032 2.60273 R42 2.61197 0.00003 0.00026 0.00004 0.00030 2.61227 R43 2.48317 0.00020 -0.00005 0.00006 0.00001 2.48317 R44 2.55725 -0.00006 0.00026 -0.00002 0.00024 2.55749 R45 2.52309 -0.00006 -0.00015 -0.00002 -0.00018 2.52291 R46 2.54218 0.00000 -0.00002 -0.00006 -0.00008 2.54211 R47 2.53445 -0.00009 0.00008 -0.00000 0.00008 2.53454 R48 2.97966 0.00003 -0.00016 -0.00018 -0.00034 2.97932 R49 2.91485 -0.00007 0.00004 -0.00015 -0.00011 2.91474 R50 2.90979 -0.00001 0.00024 -0.00018 0.00006 2.90985 R51 2.90989 -0.00001 0.00007 0.00011 0.00018 2.91006 R52 2.91273 -0.00003 0.00046 0.00010 0.00056 2.91329 R53 2.07690 -0.00005 -0.00009 -0.00006 -0.00015 2.07675 R54 2.89868 -0.00002 0.00002 -0.00005 -0.00003 2.89865 R55 2.06433 -0.00001 -0.00001 0.00001 -0.00000 2.06433 R56 2.06791 0.00001 0.00002 0.00001 0.00003 2.06794 R57 2.06482 0.00000 0.00007 0.00004 0.00011 2.06493 R58 2.05624 0.00000 -0.00007 0.00012 0.00006 2.05629 R59 2.06922 -0.00001 -0.00001 0.00001 -0.00000 2.06922 R60 2.06533 -0.00000 -0.00003 -0.00002 -0.00005 2.06528 R61 2.90097 0.00003 0.00021 0.00030 0.00051 2.90148 R62 2.06237 -0.00000 -0.00001 -0.00001 -0.00002 2.06235 R63 2.06712 -0.00002 0.00005 -0.00006 -0.00001 2.06711 R64 2.87738 0.00009 -0.00008 0.00020 0.00013 2.87751 R65 2.06505 0.00002 0.00005 -0.00011 -0.00006 2.06499 R66 2.06864 0.00001 -0.00003 0.00005 0.00002 2.06866 R67 2.88792 -0.00006 -0.00006 -0.00001 -0.00007 2.88785 R68 2.07592 -0.00002 -0.00001 -0.00008 -0.00009 2.07584 R69 2.06938 0.00001 -0.00004 -0.00002 -0.00007 2.06931 R70 2.06839 0.00003 0.00002 -0.00001 0.00000 2.06840 R71 2.06562 0.00003 0.00001 0.00004 0.00005 2.06566 R72 2.06863 -0.00000 -0.00004 0.00001 -0.00003 2.06860 R73 2.07452 0.00001 -0.00000 0.00003 0.00002 2.07454 R74 2.06585 -0.00001 0.00001 -0.00003 -0.00001 2.06583 R75 2.07030 -0.00003 -0.00006 -0.00004 -0.00010 2.07020 R76 2.92179 -0.00021 -0.00010 0.00009 0.00000 2.92179 R77 2.07434 -0.00003 0.00000 -0.00013 -0.00012 2.07422 R78 2.91170 -0.00012 -0.00050 0.00002 -0.00050 2.91120 R79 2.06404 0.00004 -0.00000 0.00003 0.00002 2.06406 R80 2.90151 -0.00052 -0.00018 0.00012 -0.00004 2.90146 R81 2.08677 -0.00002 0.00003 -0.00010 -0.00007 2.08670 R82 2.06735 0.00000 -0.00002 0.00001 -0.00001 2.06734 R83 2.67453 0.00012 0.00019 -0.00009 0.00009 2.67463 R84 2.63675 -0.00016 0.00009 -0.00002 0.00007 2.63681 R85 2.04023 0.00001 0.00006 -0.00000 0.00006 2.04029 R86 2.05546 -0.00002 0.00005 -0.00002 0.00003 2.05549 A1 1.68292 0.00002 0.00002 0.00005 0.00007 1.68299 A2 1.84234 0.00090 0.00126 0.00041 0.00168 1.84402 A3 1.79990 -0.00045 -0.00001 -0.00028 -0.00029 1.79960 A4 1.90859 -0.00004 0.00012 -0.00024 -0.00013 1.90847 A5 1.84073 0.00051 -0.00003 0.00020 0.00016 1.84089 A6 2.00926 -0.00093 -0.00023 -0.00072 -0.00095 2.00831 A7 2.04202 0.00014 -0.00085 0.00067 -0.00019 2.04183 A8 1.81773 0.00122 0.00033 0.00178 0.00212 1.81984 A9 1.80876 -0.00095 0.00023 0.00060 0.00084 1.80960 A10 1.91180 0.00039 -0.00092 -0.00102 -0.00194 1.90986 A11 1.79668 -0.00027 -0.00143 -0.00040 -0.00183 1.79485 A12 2.02934 -0.00031 0.00040 -0.00038 0.00001 2.02935 A13 2.07136 0.00001 0.00131 -0.00018 0.00113 2.07249 A14 1.77351 -0.00005 -0.00030 -0.00032 -0.00062 1.77290 A15 1.77130 -0.00002 -0.00021 -0.00010 -0.00032 1.77099 A16 2.03243 0.00007 0.00031 0.00048 0.00079 2.03322 A17 1.79984 0.00006 0.00030 0.00040 0.00070 1.80055 A18 2.02515 -0.00005 -0.00008 -0.00042 -0.00049 2.02466 A19 2.02260 -0.00001 -0.00006 -0.00004 -0.00009 2.02251 A20 1.96926 -0.00082 -0.00134 0.00029 -0.00104 1.96822 A21 2.21896 0.00221 0.00184 0.00100 0.00285 2.22181 A22 2.09502 0.00001 -0.00031 -0.00016 -0.00047 2.09454 A23 2.07215 0.00015 0.00001 0.00057 0.00057 2.07272 A24 1.89328 0.00007 -0.00087 0.00042 -0.00045 1.89283 A25 1.89520 -0.00004 -0.00009 -0.00081 -0.00090 1.89430 A26 1.93064 -0.00003 -0.00045 -0.00032 -0.00078 1.92986 A27 1.93275 -0.00001 -0.00026 0.00004 -0.00022 1.93253 A28 1.93088 0.00063 -0.00008 0.00104 0.00096 1.93184 A29 1.84602 -0.00004 0.00007 -0.00040 -0.00033 1.84569 A30 1.93157 -0.00042 -0.00012 0.00043 0.00010 1.93168 A31 2.14100 -0.00009 -0.00008 -0.00017 -0.00026 2.14074 A32 2.07031 0.00006 0.00006 0.00008 0.00012 2.07044 A33 2.06961 0.00004 -0.00002 0.00005 0.00000 2.06961 A34 2.13018 -0.00003 -0.00014 0.00001 -0.00014 2.13004 A35 2.07346 0.00002 0.00005 -0.00007 -0.00003 2.07343 A36 2.07619 0.00001 -0.00012 -0.00010 -0.00024 2.07595 A37 2.05490 -0.00004 -0.00047 -0.00041 -0.00093 2.05396 A38 2.13759 0.00005 0.00077 0.00027 0.00099 2.13858 A39 2.08969 -0.00002 -0.00048 -0.00015 -0.00069 2.08900 A40 2.22692 -0.00094 0.00045 -0.00002 0.00040 2.22732 A41 2.19848 0.00093 -0.00028 -0.00003 -0.00032 2.19816 A42 1.85238 0.00002 0.00001 0.00009 0.00009 1.85247 A43 1.82820 0.00012 -0.00003 0.00012 0.00009 1.82829 A44 2.07464 0.00001 0.00017 0.00002 0.00018 2.07482 A45 1.94733 0.00004 -0.00013 -0.00005 -0.00018 1.94715 A46 1.82141 0.00000 0.00117 0.00014 0.00131 1.82271 A47 1.96355 0.00019 0.00007 0.00023 0.00030 1.96385 A48 1.91396 -0.00019 -0.00023 0.00014 -0.00009 1.91387 A49 1.92434 -0.00016 -0.00001 -0.00072 -0.00073 1.92361 A50 1.92044 0.00012 -0.00057 0.00022 -0.00035 1.92008 A51 1.91808 0.00003 -0.00038 0.00000 -0.00037 1.91770 A52 1.98410 0.00000 0.00146 -0.00015 0.00131 1.98541 A53 1.91447 0.00021 -0.00043 0.00052 0.00009 1.91456 A54 1.83636 -0.00015 -0.00077 -0.00024 -0.00102 1.83534 A55 1.96576 -0.00010 -0.00084 -0.00003 -0.00087 1.96488 A56 1.86271 0.00001 0.00042 -0.00009 0.00033 1.86303 A57 1.89302 0.00001 0.00015 -0.00004 0.00011 1.89313 A58 1.89903 -0.00001 0.00019 -0.00006 0.00013 1.89916 A59 1.91646 0.00003 -0.00003 0.00010 0.00008 1.91653 A60 1.91322 -0.00001 0.00009 -0.00004 0.00005 1.91327 A61 1.90354 -0.00004 -0.00018 -0.00006 -0.00024 1.90329 A62 1.92425 0.00003 -0.00007 0.00011 0.00004 1.92428 A63 1.90731 -0.00000 -0.00001 -0.00005 -0.00005 1.90725 A64 1.94845 -0.00004 -0.00059 -0.00006 -0.00065 1.94781 A65 1.82720 -0.00021 0.00035 0.00046 0.00081 1.82801 A66 1.90978 0.00024 0.00015 0.00001 0.00015 1.90993 A67 1.93725 0.00001 0.00007 -0.00001 0.00006 1.93731 A68 1.94238 0.00003 0.00005 -0.00010 -0.00005 1.94234 A69 1.89470 -0.00005 0.00001 -0.00028 -0.00027 1.89443 A70 1.95767 -0.00001 -0.00018 0.00013 -0.00005 1.95762 A71 1.88787 0.00002 0.00015 -0.00000 0.00014 1.88801 A72 1.88170 0.00000 -0.00018 -0.00008 -0.00026 1.88144 A73 1.92991 0.00002 0.00011 0.00011 0.00023 1.93013 A74 1.91411 -0.00002 0.00009 -0.00015 -0.00006 1.91405 A75 1.89073 -0.00000 0.00001 -0.00003 -0.00001 1.89072 A76 1.97165 -0.00006 0.00004 -0.00012 -0.00008 1.97157 A77 1.89659 0.00000 0.00010 -0.00002 0.00008 1.89666 A78 1.88701 0.00003 -0.00006 -0.00002 -0.00008 1.88693 A79 1.90675 0.00002 -0.00068 -0.00001 -0.00069 1.90607 A80 1.91610 0.00002 0.00007 0.00007 0.00014 1.91624 A81 1.88365 -0.00001 0.00056 0.00011 0.00067 1.88431 A82 1.88953 0.00077 -0.00040 -0.00123 -0.00164 1.88789 A83 1.91255 0.00035 -0.00000 0.00062 0.00062 1.91316 A84 1.88638 -0.00082 -0.00041 0.00028 -0.00013 1.88625 A85 1.95962 -0.00028 0.00060 -0.00031 0.00029 1.95990 A86 1.90948 -0.00009 0.00030 0.00085 0.00115 1.91063 A87 1.90488 0.00005 -0.00011 -0.00019 -0.00030 1.90458 A88 1.93184 -0.00012 -0.00055 -0.00003 -0.00058 1.93126 A89 1.90762 -0.00001 -0.00039 -0.00036 -0.00075 1.90687 A90 1.91668 0.00002 0.00048 -0.00023 0.00025 1.91692 A91 1.87943 0.00005 -0.00052 0.00023 -0.00029 1.87914 A92 1.95294 0.00006 0.00084 0.00011 0.00095 1.95389 A93 1.87362 -0.00001 0.00011 0.00028 0.00040 1.87402 A94 1.94612 0.00001 0.00043 0.00003 0.00045 1.94657 A95 1.92648 0.00001 -0.00012 -0.00007 -0.00019 1.92629 A96 1.93781 0.00003 0.00001 -0.00002 -0.00001 1.93780 A97 1.88700 -0.00003 -0.00004 -0.00014 -0.00017 1.88682 A98 1.88073 -0.00001 -0.00014 0.00015 0.00001 1.88074 A99 1.88351 -0.00001 -0.00016 0.00005 -0.00011 1.88341 A100 1.94869 -0.00003 -0.00015 -0.00003 -0.00018 1.94851 A101 1.93052 -0.00001 -0.00025 -0.00017 -0.00042 1.93010 A102 1.93408 0.00006 0.00016 0.00028 0.00044 1.93452 A103 1.87745 0.00001 0.00012 -0.00005 0.00008 1.87753 A104 1.89084 -0.00001 0.00011 -0.00009 0.00002 1.89086 A105 1.87981 -0.00002 0.00002 0.00005 0.00006 1.87987 A106 1.87516 0.00087 -0.00002 0.00059 0.00060 1.87576 A107 1.85717 0.00013 0.00047 0.00020 0.00060 1.85777 A108 1.93346 -0.00025 0.00005 -0.00035 -0.00029 1.93317 A109 1.98403 -0.00116 -0.00061 -0.00047 -0.00105 1.98298 A110 1.89907 0.00019 0.00004 0.00005 0.00008 1.89915 A111 1.91460 0.00022 0.00008 -0.00002 0.00007 1.91467 A112 1.93360 0.00003 -0.00104 0.00027 -0.00074 1.93286 A113 1.84567 0.00001 0.00002 -0.00046 -0.00053 1.84514 A114 1.88734 0.00023 0.00022 -0.00054 -0.00030 1.88704 A115 1.95534 -0.00005 0.00045 0.00051 0.00099 1.95633 A116 1.90615 0.00001 0.00005 -0.00003 -0.00000 1.90615 A117 1.93414 -0.00022 0.00029 0.00021 0.00051 1.93466 A118 2.02039 -0.00000 -0.00020 -0.00039 -0.00056 2.01983 A119 1.97178 -0.00010 0.00041 0.00025 0.00068 1.97246 A120 1.96260 -0.00001 -0.00006 -0.00031 -0.00038 1.96222 A121 1.75639 0.00004 0.00003 0.00028 0.00025 1.75664 A122 1.87101 -0.00002 0.00017 0.00002 0.00019 1.87120 A123 1.86457 0.00011 -0.00036 0.00025 -0.00011 1.86446 A124 1.92856 -0.00013 -0.00003 -0.00023 -0.00024 1.92832 A125 1.88737 -0.00013 -0.00014 -0.00023 -0.00036 1.88702 A126 1.91643 0.00006 0.00003 0.00001 0.00002 1.91645 A127 1.78809 0.00032 -0.00046 0.00016 -0.00038 1.78771 A128 1.98567 -0.00006 0.00042 -0.00009 0.00036 1.98602 A129 1.95249 -0.00005 0.00015 0.00037 0.00055 1.95304 A130 2.12351 0.00002 -0.00020 -0.00004 -0.00024 2.12327 A131 2.12640 -0.00011 -0.00005 0.00023 0.00017 2.12658 A132 2.03327 0.00009 0.00025 -0.00018 0.00007 2.03334 A133 2.13803 0.00001 0.00020 -0.00009 0.00010 2.13813 A134 2.12901 -0.00003 -0.00052 -0.00003 -0.00055 2.12846 A135 2.01610 0.00002 0.00033 0.00012 0.00045 2.01655 A136 2.07737 -0.00021 -0.00030 -0.00007 -0.00038 2.07699 A137 2.14483 0.00018 0.00056 0.00008 0.00063 2.14547 A138 2.06099 0.00004 -0.00025 0.00000 -0.00025 2.06073 A139 2.24117 -0.00021 -0.00013 -0.00010 -0.00024 2.24093 A140 1.83927 0.00016 0.00001 0.00005 0.00005 1.83932 A141 2.20269 0.00005 0.00013 0.00007 0.00020 2.20289 A142 2.31881 0.00022 0.00009 0.00014 0.00023 2.31903 A143 1.92913 -0.00013 -0.00011 -0.00011 -0.00023 1.92891 A144 2.03525 -0.00010 0.00003 -0.00003 -0.00000 2.03525 A145 1.97563 -0.00017 0.00015 -0.00013 0.00002 1.97565 A146 2.11376 0.00008 -0.00043 0.00002 -0.00041 2.11335 A147 2.19374 0.00009 0.00029 0.00011 0.00039 2.19414 A148 2.24546 -0.00005 0.00006 -0.00001 0.00005 2.24552 A149 2.01885 0.00003 0.00004 -0.00001 0.00003 2.01888 A150 2.01887 0.00002 -0.00011 0.00002 -0.00008 2.01879 D1 3.03567 -0.00002 -0.00142 0.00155 0.00013 3.03580 D2 0.95349 0.00002 -0.00130 0.00160 0.00030 0.95379 D3 -1.14201 0.00001 -0.00133 0.00162 0.00029 -1.14172 D4 -3.09968 0.00156 0.00275 0.00224 0.00499 -3.09469 D5 1.25603 0.00085 0.00235 0.00198 0.00433 1.26036 D6 -0.92858 0.00097 0.00332 0.00148 0.00480 -0.92378 D7 -0.53380 0.00046 0.00612 0.00595 0.01207 -0.52174 D8 1.36444 0.00051 0.00658 0.00588 0.01245 1.37690 D9 -2.64038 0.00043 0.00521 0.00639 0.01161 -2.62877 D10 -0.88220 0.00043 0.00161 -0.00029 0.00132 -0.88089 D11 -2.81087 -0.00056 0.00023 -0.00071 -0.00047 -2.81134 D12 1.21305 0.00014 0.00125 -0.00042 0.00084 1.21388 D13 -3.12836 -0.00009 -0.00334 -0.00105 -0.00439 -3.13274 D14 1.28058 0.00013 -0.00197 -0.00142 -0.00339 1.27719 D15 -0.94639 0.00050 -0.00317 -0.00099 -0.00416 -0.95055 D16 2.10955 0.00190 -0.00630 -0.00365 -0.00995 2.09960 D17 -2.29042 0.00117 -0.00643 -0.00255 -0.00898 -2.29940 D18 0.00466 0.00072 -0.00562 -0.00342 -0.00904 -0.00439 D19 -0.82757 0.00027 -0.00171 -0.00121 -0.00292 -0.83049 D20 -2.71757 -0.00065 -0.00167 -0.00320 -0.00486 -2.72244 D21 1.29588 0.00001 -0.00189 -0.00218 -0.00407 1.29181 D22 3.11148 0.00002 -0.00092 0.00124 0.00031 3.11179 D23 -1.31888 0.00006 -0.00075 0.00155 0.00080 -1.31807 D24 0.89381 0.00008 -0.00079 0.00172 0.00093 0.89474 D25 -1.68708 -0.00014 -0.00448 -0.00472 -0.00920 -1.69629 D26 2.76570 -0.00012 -0.00424 -0.00463 -0.00888 2.75682 D27 0.53531 -0.00012 -0.00436 -0.00462 -0.00898 0.52633 D28 2.80327 0.00001 -0.00113 -0.00004 -0.00117 2.80210 D29 -1.64781 -0.00003 -0.00143 -0.00029 -0.00173 -1.64954 D30 0.58417 -0.00006 -0.00133 -0.00054 -0.00187 0.58229 D31 -2.07290 -0.00019 0.00103 -0.00296 -0.00193 -2.07483 D32 2.11300 -0.00005 0.00105 -0.00320 -0.00215 2.11085 D33 0.08514 0.00000 0.00079 -0.00312 -0.00233 0.08281 D34 -2.68058 0.00008 -0.00173 -0.00216 -0.00389 -2.68447 D35 -0.53805 0.00043 -0.00126 -0.00293 -0.00420 -0.54225 D36 1.53596 0.00021 -0.00164 -0.00264 -0.00428 1.53168 D37 -1.49306 0.00018 0.00069 0.00137 0.00202 -1.49104 D38 2.84604 -0.00006 0.00133 0.00141 0.00278 2.84883 D39 0.71125 0.00005 0.00122 0.00110 0.00232 0.71357 D40 -1.26207 0.00001 0.00985 0.00213 0.01198 -1.25009 D41 0.95622 0.00005 0.00951 0.00240 0.01191 0.96813 D42 2.98920 0.00008 0.00906 0.00248 0.01154 3.00074 D43 1.12080 0.00002 0.00162 -0.00032 0.00131 1.12211 D44 3.13289 -0.00000 0.00181 -0.00004 0.00175 3.13464 D45 -1.03794 0.00005 0.00160 0.00023 0.00183 -1.03611 D46 -2.42284 0.00079 0.00450 0.00331 0.00781 -2.41503 D47 -0.29193 -0.00004 0.00403 0.00318 0.00723 -0.28469 D48 1.78815 0.00017 0.00444 0.00309 0.00752 1.79568 D49 1.99674 0.00013 -0.00488 -0.00240 -0.00727 1.98947 D50 -0.12555 0.00017 -0.00484 -0.00288 -0.00773 -0.13328 D51 -2.19808 0.00031 -0.00529 -0.00261 -0.00790 -2.20598 D52 -1.38989 -0.00003 -0.00166 -0.00085 -0.00251 -1.39241 D53 2.77435 -0.00002 -0.00090 -0.00074 -0.00164 2.77271 D54 0.73417 -0.00003 -0.00159 -0.00085 -0.00244 0.73173 D55 1.82498 -0.00002 -0.00014 -0.00023 -0.00037 1.82461 D56 -0.29396 -0.00001 0.00062 -0.00012 0.00050 -0.29346 D57 -2.33414 -0.00002 -0.00006 -0.00023 -0.00030 -2.33444 D58 0.02338 -0.00005 0.00135 -0.00108 0.00026 0.02364 D59 -3.11727 -0.00001 0.00104 -0.00038 0.00067 -3.11660 D60 3.09172 -0.00006 -0.00017 -0.00170 -0.00187 3.08985 D61 -0.04893 -0.00003 -0.00047 -0.00099 -0.00147 -0.05040 D62 1.45341 -0.00003 -0.00019 -0.00042 -0.00061 1.45280 D63 -2.69674 -0.00000 -0.00007 -0.00019 -0.00026 -2.69699 D64 -0.65569 0.00000 -0.00007 -0.00026 -0.00033 -0.65603 D65 -1.59925 -0.00000 0.00297 0.00169 0.00466 -1.59459 D66 0.53379 0.00002 0.00309 0.00192 0.00501 0.53880 D67 2.57484 0.00003 0.00309 0.00185 0.00493 2.57977 D68 0.04123 -0.00004 0.00126 -0.00027 0.00099 0.04222 D69 -3.08976 -0.00004 0.00094 -0.00058 0.00036 -3.08941 D70 3.09375 -0.00006 -0.00189 -0.00238 -0.00428 3.08948 D71 -0.03724 -0.00006 -0.00222 -0.00269 -0.00491 -0.04215 D72 0.03375 0.00002 0.00261 0.00264 0.00525 0.03901 D73 -3.10884 0.00003 0.00182 0.00316 0.00498 -3.10386 D74 3.12695 -0.00007 -0.00372 -0.00436 -0.00809 3.11887 D75 -0.01564 -0.00006 -0.00451 -0.00385 -0.00836 -0.02400 D76 2.85751 -0.00011 -0.00155 0.00235 0.00078 2.85828 D77 0.80755 -0.00017 -0.00176 0.00199 0.00025 0.80780 D78 -1.33149 0.00019 -0.00148 0.00230 0.00082 -1.33067 D79 -0.41133 -0.00007 0.00005 0.00274 0.00277 -0.40856 D80 -2.46128 -0.00012 -0.00016 0.00238 0.00224 -2.45904 D81 1.68286 0.00024 0.00012 0.00268 0.00281 1.68567 D82 -0.10353 0.00011 0.00116 0.00081 0.00198 -0.10156 D83 3.04896 0.00008 0.00092 -0.00035 0.00057 3.04953 D84 -3.13800 -0.00001 -0.00016 0.00050 0.00033 -3.13767 D85 0.01449 -0.00004 -0.00040 -0.00067 -0.00107 0.01342 D86 -3.05511 0.00005 -0.00100 0.00030 -0.00071 -3.05582 D87 0.09722 0.00004 -0.00079 -0.00060 -0.00138 0.09583 D88 -0.01838 0.00002 0.00035 0.00061 0.00096 -0.01742 D89 3.13395 0.00000 0.00057 -0.00028 0.00028 3.13423 D90 3.13733 -0.00002 -0.00076 -0.00000 -0.00076 3.13657 D91 -0.00380 -0.00004 -0.00013 -0.00019 -0.00033 -0.00413 D92 0.01372 0.00002 -0.00014 -0.00026 -0.00039 0.01332 D93 -3.13920 0.00003 -0.00037 0.00068 0.00031 -3.13888 D94 3.13599 0.00002 -0.00065 0.00024 -0.00041 3.13558 D95 -0.00465 0.00001 0.00010 -0.00025 -0.00015 -0.00481 D96 0.00374 -0.00005 0.00020 -0.00051 -0.00031 0.00343 D97 -3.14003 0.00009 0.00036 0.00049 0.00085 -3.13918 D98 -3.13354 -0.00007 -0.00064 -0.00132 -0.00195 -3.13549 D99 -0.00497 -0.00003 -0.00035 0.00008 -0.00027 -0.00524 D100 0.00104 0.00006 -0.00008 0.00059 0.00050 0.00154 D101 -3.13838 -0.00008 -0.00024 -0.00041 -0.00065 -3.13903 D102 -0.67857 0.00024 0.00079 -0.00103 -0.00024 -0.67882 D103 -2.86986 0.00004 0.00087 -0.00159 -0.00072 -2.87058 D104 1.33786 0.00007 0.00090 -0.00147 -0.00057 1.33729 D105 1.40765 0.00015 0.00154 -0.00170 -0.00016 1.40749 D106 -0.78365 -0.00006 0.00162 -0.00226 -0.00063 -0.78428 D107 -2.85911 -0.00002 0.00165 -0.00213 -0.00048 -2.85959 D108 -2.73523 0.00019 0.00094 -0.00143 -0.00049 -2.73572 D109 1.35667 -0.00002 0.00102 -0.00199 -0.00097 1.35570 D110 -0.71879 0.00002 0.00105 -0.00186 -0.00082 -0.71961 D111 -2.89549 0.00045 -0.00410 -0.00145 -0.00555 -2.90104 D112 -0.86410 0.00017 -0.00399 -0.00092 -0.00491 -0.86901 D113 1.24820 0.00015 -0.00390 -0.00135 -0.00525 1.24296 D114 1.27519 0.00031 -0.00486 -0.00142 -0.00628 1.26891 D115 -2.97661 0.00003 -0.00475 -0.00089 -0.00564 -2.98225 D116 -0.86430 0.00000 -0.00466 -0.00132 -0.00598 -0.87028 D117 -0.84328 0.00030 -0.00401 -0.00110 -0.00511 -0.84840 D118 1.18810 0.00002 -0.00390 -0.00057 -0.00447 1.18363 D119 -2.98278 -0.00001 -0.00381 -0.00100 -0.00481 -2.98758 D120 -0.94075 -0.00005 -0.00072 -0.00269 -0.00342 -0.94416 D121 -3.03850 -0.00002 -0.00088 -0.00249 -0.00337 -3.04187 D122 1.15674 -0.00004 -0.00061 -0.00250 -0.00311 1.15363 D123 1.08456 -0.00003 0.00077 -0.00284 -0.00208 1.08248 D124 -1.01319 -0.00000 0.00061 -0.00264 -0.00203 -1.01522 D125 -3.10114 -0.00002 0.00088 -0.00265 -0.00177 -3.10291 D126 -3.07874 0.00004 -0.00020 -0.00303 -0.00324 -3.08198 D127 1.10669 0.00006 -0.00036 -0.00284 -0.00319 1.10350 D128 -0.98126 0.00005 -0.00009 -0.00284 -0.00293 -0.98419 D129 1.00568 -0.00005 0.00046 0.00063 0.00109 1.00677 D130 3.09581 -0.00006 0.00035 0.00044 0.00079 3.09660 D131 -1.10383 -0.00005 0.00031 0.00057 0.00088 -1.10295 D132 -0.98821 -0.00002 -0.00050 0.00026 -0.00023 -0.98845 D133 1.10191 -0.00003 -0.00061 0.00007 -0.00053 1.10138 D134 -3.09773 -0.00002 -0.00065 0.00020 -0.00044 -3.09817 D135 -3.11043 0.00009 0.00013 0.00102 0.00115 -3.10928 D136 -1.02031 0.00007 0.00002 0.00082 0.00085 -1.01946 D137 1.06324 0.00008 -0.00002 0.00096 0.00094 1.06418 D138 -0.68452 -0.00006 -0.00338 -0.00204 -0.00542 -0.68994 D139 2.45613 -0.00010 -0.00308 -0.00275 -0.00582 2.45031 D140 1.54404 0.00003 -0.00243 -0.00184 -0.00427 1.53977 D141 -1.59850 -0.00001 -0.00212 -0.00255 -0.00468 -1.60317 D142 -2.68146 -0.00001 -0.00232 -0.00200 -0.00432 -2.68578 D143 0.45919 -0.00004 -0.00201 -0.00271 -0.00472 0.45447 D144 3.08391 0.00002 -0.00005 0.00011 0.00006 3.08397 D145 0.97497 -0.00001 -0.00019 -0.00006 -0.00025 0.97473 D146 -1.10899 -0.00000 -0.00034 -0.00000 -0.00034 -1.10933 D147 -1.10904 0.00002 -0.00007 0.00016 0.00008 -1.10896 D148 3.06520 -0.00000 -0.00021 -0.00001 -0.00022 3.06498 D149 0.98124 0.00000 -0.00036 0.00004 -0.00031 0.98093 D150 0.98521 0.00001 -0.00024 0.00013 -0.00011 0.98510 D151 -1.12373 -0.00001 -0.00037 -0.00004 -0.00042 -1.12414 D152 3.07550 -0.00001 -0.00052 0.00002 -0.00051 3.07499 D153 -2.98652 0.00001 0.00086 -0.00197 -0.00111 -2.98762 D154 -0.91934 -0.00000 -0.00035 -0.00193 -0.00228 -0.92162 D155 1.13176 -0.00000 -0.00016 -0.00193 -0.00209 1.12967 D156 -0.87333 -0.00001 0.00054 -0.00208 -0.00154 -0.87488 D157 1.19384 -0.00002 -0.00068 -0.00204 -0.00271 1.19113 D158 -3.03824 -0.00002 -0.00048 -0.00204 -0.00253 -3.04077 D159 1.18909 0.00000 0.00086 -0.00192 -0.00106 1.18803 D160 -3.02692 -0.00001 -0.00035 -0.00187 -0.00223 -3.02915 D161 -0.97582 -0.00001 -0.00016 -0.00188 -0.00204 -0.97786 D162 1.01312 0.00100 0.00316 0.00024 0.00344 1.01656 D163 3.06961 0.00100 0.00279 0.00017 0.00292 3.07253 D164 -1.06392 0.00069 0.00350 0.00076 0.00425 -1.05967 D165 -1.10051 0.00022 0.00306 0.00049 0.00359 -1.09692 D166 0.95597 0.00022 0.00270 0.00042 0.00308 0.95906 D167 3.10563 -0.00008 0.00340 0.00101 0.00441 3.11004 D168 3.06502 0.00040 0.00260 0.00035 0.00299 3.06800 D169 -1.16168 0.00040 0.00224 0.00027 0.00247 -1.15921 D170 0.98797 0.00010 0.00294 0.00086 0.00380 0.99177 D171 0.62576 -0.00001 0.00649 0.00391 0.01040 0.63617 D172 -2.52637 -0.00001 0.00682 0.00422 0.01104 -2.51533 D173 -1.45847 0.00004 0.00760 0.00422 0.01183 -1.44664 D174 1.67259 0.00004 0.00793 0.00453 0.01246 1.68505 D175 2.76975 -0.00002 0.00731 0.00367 0.01098 2.78073 D176 -0.38238 -0.00002 0.00763 0.00398 0.01161 -0.37077 D177 2.71232 -0.00013 -0.00111 -0.00186 -0.00298 2.70934 D178 0.58109 -0.00004 -0.00152 -0.00216 -0.00370 0.57739 D179 -1.36500 -0.00016 -0.00119 -0.00254 -0.00374 -1.36875 D180 -1.51050 0.00036 -0.00117 -0.00128 -0.00245 -1.51295 D181 2.64145 0.00046 -0.00158 -0.00157 -0.00316 2.63828 D182 0.69536 0.00034 -0.00125 -0.00196 -0.00321 0.69215 D183 0.61997 -0.00003 -0.00148 -0.00155 -0.00303 0.61694 D184 -1.51127 0.00006 -0.00189 -0.00184 -0.00374 -1.51501 D185 2.82583 -0.00006 -0.00157 -0.00223 -0.00379 2.82204 D186 -1.51942 -0.00008 0.00401 0.00169 0.00572 -1.51371 D187 0.48802 -0.00013 0.00360 0.00141 0.00501 0.49303 D188 2.59873 -0.00001 0.00370 0.00192 0.00562 2.60434 D189 2.65555 -0.00010 0.00501 0.00137 0.00639 2.66194 D190 -1.62019 -0.00014 0.00460 0.00109 0.00568 -1.61451 D191 0.49051 -0.00002 0.00470 0.00160 0.00629 0.49681 D192 0.52177 0.00008 0.00443 0.00090 0.00532 0.52710 D193 2.52922 0.00004 0.00402 0.00062 0.00462 2.53383 D194 -1.64326 0.00015 0.00412 0.00113 0.00523 -1.63804 D195 -0.75906 0.00003 -0.00150 0.00016 -0.00134 -0.76040 D196 -2.79627 0.00008 -0.00118 0.00044 -0.00074 -2.79701 D197 1.35350 -0.00002 -0.00147 0.00025 -0.00121 1.35229 D198 1.40599 -0.00000 -0.00151 0.00000 -0.00150 1.40448 D199 -0.63123 0.00005 -0.00120 0.00028 -0.00090 -0.63213 D200 -2.76465 -0.00005 -0.00149 0.00009 -0.00137 -2.76602 D201 -2.92615 0.00003 -0.00143 0.00021 -0.00123 -2.92737 D202 1.31982 0.00008 -0.00111 0.00049 -0.00062 1.31920 D203 -0.81359 -0.00002 -0.00140 0.00030 -0.00110 -0.81469 D204 0.00269 -0.00003 0.00098 0.00008 0.00106 0.00374 D205 -3.13938 -0.00000 0.00032 0.00028 0.00060 -3.13878 D206 -3.13990 -0.00002 0.00019 0.00059 0.00078 -3.13911 D207 0.00122 0.00001 -0.00046 0.00079 0.00033 0.00155 D208 -0.00698 0.00005 0.00034 0.00055 0.00090 -0.00609 D209 3.13498 0.00003 0.00085 0.00040 0.00125 3.13623 D210 -3.13799 0.00002 0.00011 -0.00058 -0.00047 -3.13846 D211 0.00397 0.00000 0.00062 -0.00074 -0.00011 0.00386 Item Value Threshold Converged? Maximum Force 0.002215 0.002500 YES RMS Force 0.000287 0.001667 YES Maximum Displacement 0.026927 0.010000 NO RMS Displacement 0.007318 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H36N7O16P3S)] Deg. of freedom 246 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -12.177146 -1.743830 -1.880981 2 15 0 0.770841 4.074637 -0.639332 3 15 0 3.341990 3.136795 -0.967739 4 15 0 8.106917 -1.758747 0.286127 5 8 0 1.972875 3.095698 -0.046992 6 8 0 -0.413673 3.963395 0.390825 7 8 0 4.334689 2.135876 -0.237707 8 8 0 6.541666 -2.124371 0.294285 9 8 0 0.276266 3.292729 -1.944596 10 8 0 3.971891 4.559587 -0.641661 11 8 0 8.676000 -2.750804 1.416422 12 8 0 8.590069 -2.450030 -1.085544 13 8 0 -1.398805 0.558741 2.560198 14 8 0 4.553296 -3.559696 -0.861975 15 8 0 4.030402 -0.440855 0.862433 16 8 0 1.305925 5.446017 -0.837379 17 8 0 2.998817 2.811885 -2.380915 18 8 0 8.451929 -0.327003 0.445135 19 8 0 -3.538749 -0.708897 1.283726 20 8 0 -8.869713 -0.439428 1.390112 21 7 0 -4.913205 0.837294 2.199554 22 7 0 -8.301660 -1.220549 -0.668806 23 7 0 -2.263195 -2.992533 -0.032469 24 7 0 2.177488 -1.795697 0.517012 25 7 0 0.052600 -1.189574 0.925477 26 7 0 -0.599565 -4.386983 -0.857623 27 7 0 1.756669 -3.910129 -0.659723 28 6 0 -2.163481 2.278837 0.917838 29 6 0 -2.495626 1.319039 2.123700 30 6 0 -10.612650 -0.842805 -1.491870 31 6 0 -0.752022 2.815928 1.231448 32 6 0 -9.593188 -1.841685 -0.929921 33 6 0 -6.130196 0.052952 2.011763 34 6 0 4.849145 0.979152 -0.945686 35 6 0 -6.667183 0.115233 0.574680 36 6 0 -2.165282 1.546463 -0.436672 37 6 0 -3.174320 3.440143 0.886471 38 6 0 3.640078 -1.774899 0.608199 39 6 0 5.191714 -0.092123 0.080799 40 6 0 4.348298 -2.196357 -0.699991 41 6 0 5.657162 -1.402324 -0.582518 42 6 0 -3.688438 0.388165 1.828152 43 6 0 -8.046553 -0.536546 0.485982 44 6 0 -0.959223 -3.253615 -0.211314 45 6 0 1.379024 -2.791800 -0.014466 46 6 0 0.067398 -2.393167 0.245737 47 6 0 1.319426 -0.874354 1.075425 48 6 0 0.698345 -4.640851 -1.040334 49 1 0 -12.903909 -0.652914 -2.202206 50 1 0 1.068295 3.067049 -2.493444 51 1 0 3.257437 5.241893 -0.704414 52 1 0 8.757351 -2.288285 2.267229 53 1 0 9.432297 -2.068313 -1.385066 54 1 0 -1.174681 -0.140586 1.900601 55 1 0 3.653002 -3.961246 -0.918591 56 1 0 -4.977397 1.721999 2.682579 57 1 0 -7.601991 -1.228060 -1.397201 58 1 0 -2.927939 -3.677241 -0.361287 59 1 0 -2.593499 -2.165901 0.462990 60 1 0 -2.757859 1.960921 2.976318 61 1 0 -10.806148 -0.071425 -0.742962 62 1 0 -10.222631 -0.374291 -2.400653 63 1 0 -0.695666 3.194827 2.254816 64 1 0 0.002037 2.041318 1.107230 65 1 0 -9.438835 -2.669327 -1.630046 66 1 0 -9.962622 -2.253251 0.012711 67 1 0 -6.894246 0.424074 2.696991 68 1 0 -5.911066 -0.984457 2.280664 69 1 0 4.109472 0.635175 -1.672771 70 1 0 5.758479 1.281573 -1.474829 71 1 0 -6.775032 1.166098 0.273474 72 1 0 -5.950160 -0.349298 -0.110287 73 1 0 -3.173191 4.003450 1.828729 74 1 0 -1.499316 0.677913 -0.424592 75 1 0 -1.833359 2.218021 -1.232729 76 1 0 -3.169769 1.193483 -0.691003 77 1 0 -2.930634 4.140279 0.083043 78 1 0 -4.189367 3.068604 0.708233 79 1 0 3.953065 -2.434766 1.427590 80 1 0 5.955605 0.292292 0.760295 81 1 0 3.779769 -1.753499 -1.536638 82 1 0 6.135925 -1.258491 -1.555609 83 1 0 1.694830 0.009570 1.568824 84 1 0 0.928284 -5.564057 -1.567549 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0819219 0.0209311 0.0179127 808 basis functions, 1584 primitive gaussians, 808 cartesian basis functions 200 alpha electrons 200 beta electrons nuclear repulsion energy 7643.4204619569 Hartrees. NAtoms= 84 NActive= 84 NUniq= 84 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) (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) (A) (A) (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= 9.98D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -3831.30200576 A.U. after 10 cycles Convg = 0.3360D-08 -V/T = 2.0071 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002705268 RMS 0.000378417 Step number 77 out of a maximum of 457 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.20D+00 RLast= 6.48D-02 DXMaxT set to 2.50D-01 Eigenvalues --- 0.00175 0.00238 0.00262 0.00266 0.00270 Eigenvalues --- 0.00294 0.00348 0.00434 0.00467 0.00663 Eigenvalues --- 0.00705 0.00751 0.00836 0.00919 0.01178 Eigenvalues --- 0.01336 0.01545 0.01742 0.01870 0.01917 Eigenvalues --- 0.02020 0.02141 0.02148 0.02208 0.02226 Eigenvalues --- 0.02336 0.02358 0.02456 0.02494 0.02547 Eigenvalues --- 0.02584 0.02662 0.02807 0.02886 0.02891 Eigenvalues --- 0.03048 0.03116 0.03241 0.03363 0.03416 Eigenvalues --- 0.03677 0.03879 0.04237 0.04422 0.04496 Eigenvalues --- 0.04515 0.04542 0.04600 0.04938 0.04977 Eigenvalues --- 0.05061 0.05138 0.05182 0.05311 0.05325 Eigenvalues --- 0.05354 0.05397 0.05439 0.05471 0.05480 Eigenvalues --- 0.05513 0.05565 0.05580 0.05650 0.05668 Eigenvalues --- 0.05743 0.05774 0.05796 0.05856 0.06060 Eigenvalues --- 0.06096 0.06527 0.06784 0.06964 0.07418 Eigenvalues --- 0.07635 0.08750 0.09202 0.09288 0.09704 Eigenvalues --- 0.09788 0.09906 0.10727 0.10914 0.11781 Eigenvalues --- 0.12128 0.12300 0.12899 0.12975 0.13011 Eigenvalues --- 0.13297 0.13565 0.13883 0.13941 0.14129 Eigenvalues --- 0.14294 0.14594 0.15012 0.15562 0.15640 Eigenvalues --- 0.15756 0.15858 0.15899 0.15952 0.15990 Eigenvalues --- 0.15999 0.16008 0.16019 0.16031 0.16059 Eigenvalues --- 0.16085 0.16101 0.16124 0.16184 0.16223 Eigenvalues --- 0.16320 0.16431 0.16699 0.17173 0.17511 Eigenvalues --- 0.17660 0.17978 0.18357 0.18505 0.19312 Eigenvalues --- 0.20052 0.20385 0.20923 0.21191 0.21442 Eigenvalues --- 0.21794 0.21938 0.22016 0.22099 0.22222 Eigenvalues --- 0.22479 0.22537 0.22838 0.22950 0.23508 Eigenvalues --- 0.23742 0.24237 0.24823 0.24902 0.24970 Eigenvalues --- 0.25086 0.25163 0.25316 0.25538 0.25830 Eigenvalues --- 0.26020 0.26087 0.26292 0.26383 0.26431 Eigenvalues --- 0.26701 0.27009 0.27310 0.27774 0.27911 Eigenvalues --- 0.28075 0.28484 0.29204 0.30885 0.32767 Eigenvalues --- 0.33870 0.33965 0.34064 0.34143 0.34153 Eigenvalues --- 0.34231 0.34233 0.34295 0.34307 0.34344 Eigenvalues --- 0.34439 0.34443 0.34487 0.34494 0.34531 Eigenvalues --- 0.34568 0.34608 0.34645 0.34679 0.34875 Eigenvalues --- 0.35140 0.35404 0.35935 0.36811 0.37128 Eigenvalues --- 0.38613 0.38856 0.39722 0.40180 0.41593 Eigenvalues --- 0.41927 0.43628 0.44011 0.44351 0.45499 Eigenvalues --- 0.46951 0.47698 0.48329 0.49755 0.50077 Eigenvalues --- 0.50740 0.51408 0.51607 0.52280 0.52965 Eigenvalues --- 0.53420 0.54314 0.55415 0.55848 0.58568 Eigenvalues --- 0.59135 0.61050 0.61244 0.61706 0.63141 Eigenvalues --- 0.63981 0.65514 0.66278 0.69553 0.70442 Eigenvalues --- 0.72804 0.75153 0.76670 0.77285 0.78158 Eigenvalues --- 0.80094 0.89535 0.92203 0.93924 0.94986 Eigenvalues --- 0.96555 0.98235 0.99041 0.99538 1.00575 Eigenvalues --- 1.00979 1.01894 1.04089 1.46867 2.99031 Eigenvalues --- 14.031801000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 DIIS coeff's: 1.38900 -0.29844 -0.05482 -0.10542 -0.04536 DIIS coeff's: 0.07063 -0.02112 0.12135 -0.06036 0.04412 DIIS coeff's: -0.05110 0.00783 -0.00256 0.00530 0.03132 DIIS coeff's: -0.02428 0.00571 -0.03246 0.04485 -0.02151 DIIS coeff's: 0.00356 -0.00602 0.00405 0.01788 -0.02215 Cosine: 0.234 > 0.000 Length: 3.615 GDIIS step was calculated using 25 of the last 25 vectors. Iteration 1 RMS(Cart)= 0.00632248 RMS(Int)= 0.00002716 Iteration 2 RMS(Cart)= 0.00002703 RMS(Int)= 0.00002551 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002551 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.49006 0.00001 0.00001 -0.00001 0.00000 3.49007 R2 2.55041 0.00002 -0.00003 0.00007 0.00004 2.55044 R3 3.13608 0.00068 0.00116 0.00016 0.00132 3.13740 R4 2.97395 -0.00023 -0.00014 -0.00025 -0.00039 2.97356 R5 3.02338 0.00013 -0.00001 0.00010 0.00008 3.02347 R6 2.80688 0.00008 0.00009 -0.00001 0.00008 2.80696 R7 3.11887 0.00028 -0.00075 -0.00000 -0.00075 3.11812 R8 2.99999 0.00004 -0.00031 0.00007 -0.00024 2.99975 R9 3.00427 0.00001 0.00008 0.00000 0.00008 3.00435 R10 2.81588 -0.00001 0.00003 -0.00000 0.00002 2.81591 R11 3.03756 -0.00025 0.00031 -0.00033 -0.00001 3.03754 R12 3.03864 -0.00015 0.00014 -0.00013 0.00001 3.03865 R13 3.04286 0.00009 0.00006 0.00011 0.00017 3.04303 R14 2.79922 -0.00001 -0.00005 -0.00000 -0.00005 2.79918 R15 2.76301 -0.00001 -0.00023 0.00013 -0.00011 2.76291 R16 2.74102 0.00006 -0.00020 -0.00018 -0.00038 2.74064 R17 2.72047 -0.00001 0.00009 -0.00006 0.00003 2.72051 R18 1.87023 -0.00012 0.00002 -0.00024 -0.00022 1.87001 R19 1.87066 0.00038 0.00005 0.00025 0.00029 1.87095 R20 1.83646 -0.00005 0.00001 -0.00005 -0.00005 1.83641 R21 1.83680 -0.00003 0.00001 -0.00005 -0.00004 1.83676 R22 2.65343 -0.00006 0.00032 -0.00040 -0.00008 2.65336 R23 1.86534 -0.00016 -0.00001 -0.00016 -0.00017 1.86517 R24 2.62322 0.00008 -0.00005 0.00016 0.00011 2.62333 R25 1.86593 -0.00001 -0.00004 -0.00008 -0.00012 1.86581 R26 2.67024 0.00086 0.00001 -0.00017 -0.00015 2.67010 R27 2.72620 0.00059 0.00022 0.00003 0.00021 2.72641 R28 2.33161 -0.00036 -0.00009 -0.00005 -0.00014 2.33147 R29 2.31788 -0.00001 0.00004 -0.00001 0.00002 2.31791 R30 2.75895 0.00002 0.00001 -0.00000 0.00000 2.75895 R31 2.56315 0.00002 -0.00006 0.00018 0.00012 2.56327 R32 1.90866 -0.00005 0.00001 -0.00005 -0.00005 1.90861 R33 2.75280 -0.00002 0.00003 -0.00007 -0.00004 2.75277 R34 2.58173 0.00001 -0.00008 0.00006 -0.00002 2.58170 R35 1.90867 0.00000 -0.00002 0.00001 -0.00001 1.90866 R36 2.53568 -0.00013 -0.00004 0.00017 0.00013 2.53581 R37 1.90743 -0.00005 0.00002 -0.00005 -0.00003 1.90740 R38 1.92520 -0.00027 0.00005 -0.00024 -0.00019 1.92501 R39 2.76954 -0.00011 0.00023 -0.00009 0.00013 2.76967 R40 2.61318 -0.00030 -0.00004 -0.00015 -0.00019 2.61299 R41 2.60273 0.00009 -0.00007 0.00002 -0.00004 2.60269 R42 2.61227 0.00020 0.00027 -0.00009 0.00018 2.61245 R43 2.48317 0.00040 0.00004 0.00003 0.00007 2.48325 R44 2.55749 -0.00007 0.00011 -0.00015 -0.00003 2.55745 R45 2.52291 -0.00012 -0.00015 0.00014 -0.00002 2.52289 R46 2.54211 0.00003 -0.00004 -0.00001 -0.00005 2.54206 R47 2.53454 -0.00020 -0.00002 0.00000 -0.00001 2.53452 R48 2.97932 -0.00003 -0.00038 0.00014 -0.00025 2.97907 R49 2.91474 -0.00007 -0.00044 0.00039 -0.00005 2.91469 R50 2.90985 0.00002 0.00003 0.00010 0.00013 2.90999 R51 2.91006 -0.00002 0.00004 -0.00008 -0.00004 2.91003 R52 2.91329 -0.00016 0.00022 -0.00017 0.00004 2.91333 R53 2.07675 -0.00002 -0.00009 0.00001 -0.00008 2.07667 R54 2.89865 -0.00001 -0.00004 0.00004 -0.00000 2.89865 R55 2.06433 -0.00001 0.00000 -0.00001 -0.00001 2.06433 R56 2.06794 0.00000 0.00003 -0.00001 0.00002 2.06796 R57 2.06493 0.00000 0.00006 -0.00000 0.00006 2.06499 R58 2.05629 0.00000 0.00000 -0.00002 -0.00002 2.05627 R59 2.06922 -0.00001 -0.00001 -0.00002 -0.00002 2.06920 R60 2.06528 0.00001 -0.00001 0.00001 0.00000 2.06528 R61 2.90148 -0.00003 0.00007 0.00014 0.00021 2.90169 R62 2.06235 0.00001 -0.00002 0.00003 0.00000 2.06235 R63 2.06711 -0.00003 -0.00005 -0.00003 -0.00008 2.06703 R64 2.87751 0.00018 0.00010 0.00015 0.00025 2.87776 R65 2.06499 0.00001 0.00003 -0.00001 0.00002 2.06501 R66 2.06866 -0.00000 0.00003 -0.00004 -0.00000 2.06865 R67 2.88785 -0.00008 -0.00001 -0.00018 -0.00019 2.88766 R68 2.07584 -0.00001 0.00000 -0.00007 -0.00006 2.07578 R69 2.06931 0.00001 0.00001 -0.00002 -0.00001 2.06930 R70 2.06840 0.00000 0.00001 0.00002 0.00003 2.06842 R71 2.06566 0.00004 0.00005 0.00006 0.00011 2.06577 R72 2.06860 -0.00002 -0.00002 -0.00005 -0.00007 2.06853 R73 2.07454 0.00000 -0.00001 -0.00000 -0.00001 2.07453 R74 2.06583 0.00000 0.00003 -0.00002 0.00001 2.06585 R75 2.07020 -0.00001 -0.00005 0.00001 -0.00004 2.07017 R76 2.92179 -0.00020 -0.00000 0.00005 0.00009 2.92188 R77 2.07422 -0.00003 -0.00002 -0.00008 -0.00010 2.07412 R78 2.91120 -0.00012 -0.00026 0.00008 -0.00021 2.91098 R79 2.06406 0.00001 -0.00003 0.00001 -0.00002 2.06404 R80 2.90146 -0.00081 -0.00007 -0.00019 -0.00024 2.90122 R81 2.08670 -0.00001 0.00003 -0.00005 -0.00002 2.08668 R82 2.06734 0.00001 0.00000 0.00003 0.00003 2.06737 R83 2.67463 0.00026 0.00010 -0.00012 -0.00003 2.67460 R84 2.63681 -0.00026 0.00008 0.00001 0.00009 2.63690 R85 2.04029 -0.00001 0.00005 -0.00003 0.00002 2.04031 R86 2.05549 -0.00003 0.00001 -0.00005 -0.00004 2.05545 A1 1.68299 0.00001 0.00005 0.00001 0.00006 1.68305 A2 1.84402 0.00089 0.00067 -0.00019 0.00048 1.84450 A3 1.79960 -0.00020 -0.00064 -0.00029 -0.00094 1.79866 A4 1.90847 -0.00021 0.00022 0.00015 0.00035 1.90882 A5 1.84089 0.00065 0.00003 -0.00002 0.00002 1.84091 A6 2.00831 -0.00106 -0.00022 0.00011 -0.00011 2.00821 A7 2.04183 0.00012 -0.00001 0.00016 0.00014 2.04197 A8 1.81984 0.00153 0.00051 -0.00004 0.00048 1.82032 A9 1.80960 -0.00136 0.00093 -0.00008 0.00085 1.81045 A10 1.90986 0.00065 -0.00089 0.00009 -0.00080 1.90906 A11 1.79485 -0.00051 -0.00092 0.00028 -0.00064 1.79421 A12 2.02935 -0.00020 -0.00008 0.00007 -0.00002 2.02933 A13 2.07249 -0.00004 0.00059 -0.00030 0.00028 2.07277 A14 1.77290 -0.00001 -0.00022 -0.00010 -0.00032 1.77258 A15 1.77099 -0.00002 -0.00030 -0.00006 -0.00036 1.77063 A16 2.03322 0.00004 0.00044 0.00030 0.00074 2.03395 A17 1.80055 0.00006 0.00029 0.00035 0.00064 1.80119 A18 2.02466 -0.00005 -0.00019 -0.00034 -0.00054 2.02412 A19 2.02251 -0.00001 -0.00005 -0.00011 -0.00016 2.02235 A20 1.96822 -0.00119 -0.00055 0.00016 -0.00040 1.96782 A21 2.22181 0.00271 0.00002 0.00037 0.00040 2.22221 A22 2.09454 0.00069 -0.00055 -0.00006 -0.00061 2.09393 A23 2.07272 0.00013 0.00039 0.00045 0.00084 2.07356 A24 1.89283 0.00004 -0.00046 0.00006 -0.00041 1.89242 A25 1.89430 0.00007 -0.00032 0.00033 0.00001 1.89432 A26 1.92986 -0.00001 -0.00032 -0.00013 -0.00044 1.92942 A27 1.93253 0.00000 -0.00008 0.00005 -0.00003 1.93250 A28 1.93184 0.00034 0.00107 -0.00032 0.00076 1.93259 A29 1.84569 0.00001 0.00024 -0.00032 -0.00008 1.84561 A30 1.93168 -0.00053 0.00027 -0.00028 -0.00036 1.93132 A31 2.14074 -0.00005 -0.00019 -0.00016 -0.00036 2.14038 A32 2.07044 0.00003 0.00009 0.00003 0.00011 2.07055 A33 2.06961 0.00002 0.00001 0.00015 0.00014 2.06975 A34 2.13004 -0.00003 -0.00007 -0.00002 -0.00009 2.12995 A35 2.07343 0.00000 0.00001 -0.00009 -0.00008 2.07335 A36 2.07595 0.00002 -0.00005 0.00002 -0.00003 2.07592 A37 2.05396 -0.00001 -0.00038 0.00021 -0.00018 2.05378 A38 2.13858 -0.00001 0.00053 -0.00044 0.00008 2.13866 A39 2.08900 0.00002 -0.00031 0.00004 -0.00028 2.08872 A40 2.22732 -0.00176 -0.00016 -0.00011 -0.00028 2.22705 A41 2.19816 0.00168 0.00026 0.00005 0.00030 2.19846 A42 1.85247 0.00008 -0.00000 0.00007 0.00006 1.85253 A43 1.82829 0.00005 -0.00008 -0.00004 -0.00011 1.82817 A44 2.07482 0.00004 0.00014 -0.00003 0.00011 2.07493 A45 1.94715 0.00008 -0.00002 -0.00003 -0.00005 1.94710 A46 1.82271 -0.00008 -0.00013 0.00031 0.00018 1.82289 A47 1.96385 0.00026 0.00039 0.00003 0.00043 1.96427 A48 1.91387 -0.00020 -0.00002 -0.00022 -0.00025 1.91363 A49 1.92361 -0.00001 -0.00031 -0.00037 -0.00067 1.92294 A50 1.92008 0.00003 0.00010 0.00012 0.00022 1.92030 A51 1.91770 0.00000 -0.00004 0.00014 0.00010 1.91781 A52 1.98541 -0.00021 0.00043 -0.00032 0.00011 1.98552 A53 1.91456 0.00023 0.00012 0.00009 0.00020 1.91476 A54 1.83534 0.00001 -0.00057 0.00004 -0.00053 1.83482 A55 1.96488 0.00017 -0.00016 0.00034 0.00017 1.96506 A56 1.86303 -0.00005 -0.00002 -0.00015 -0.00017 1.86286 A57 1.89313 -0.00017 0.00018 -0.00002 0.00016 1.89329 A58 1.89916 -0.00003 0.00007 -0.00010 -0.00003 1.89913 A59 1.91653 0.00003 0.00003 0.00010 0.00013 1.91666 A60 1.91327 -0.00001 0.00002 -0.00008 -0.00006 1.91321 A61 1.90329 -0.00003 -0.00015 -0.00009 -0.00024 1.90305 A62 1.92428 0.00004 0.00008 0.00013 0.00021 1.92450 A63 1.90725 -0.00000 -0.00004 0.00003 -0.00001 1.90724 A64 1.94781 -0.00037 0.00026 -0.00065 -0.00039 1.94742 A65 1.82801 -0.00013 0.00025 -0.00004 0.00021 1.82822 A66 1.90993 0.00034 0.00011 0.00000 0.00011 1.91004 A67 1.93731 -0.00015 0.00015 0.00063 0.00078 1.93809 A68 1.94234 0.00035 -0.00038 0.00010 -0.00028 1.94205 A69 1.89443 -0.00006 -0.00037 -0.00004 -0.00041 1.89402 A70 1.95762 0.00001 -0.00000 0.00004 0.00003 1.95766 A71 1.88801 0.00001 0.00007 0.00009 0.00015 1.88816 A72 1.88144 -0.00000 -0.00012 -0.00007 -0.00018 1.88125 A73 1.93013 0.00001 0.00011 0.00010 0.00021 1.93035 A74 1.91405 -0.00002 -0.00005 -0.00016 -0.00021 1.91384 A75 1.89072 0.00000 -0.00001 0.00000 -0.00001 1.89071 A76 1.97157 -0.00008 -0.00029 -0.00012 -0.00040 1.97116 A77 1.89666 -0.00000 0.00006 -0.00004 0.00002 1.89668 A78 1.88693 0.00004 0.00003 0.00006 0.00009 1.88702 A79 1.90607 0.00006 -0.00018 0.00027 0.00009 1.90616 A80 1.91624 0.00002 0.00018 -0.00009 0.00009 1.91634 A81 1.88431 -0.00003 0.00023 -0.00009 0.00014 1.88445 A82 1.88789 0.00117 -0.00046 0.00005 -0.00041 1.88747 A83 1.91316 0.00035 0.00011 0.00003 0.00013 1.91329 A84 1.88625 -0.00111 0.00013 0.00030 0.00043 1.88668 A85 1.95990 -0.00015 -0.00003 -0.00028 -0.00030 1.95960 A86 1.91063 -0.00040 0.00041 0.00013 0.00054 1.91117 A87 1.90458 0.00010 -0.00014 -0.00021 -0.00035 1.90423 A88 1.93126 -0.00009 -0.00006 -0.00039 -0.00045 1.93081 A89 1.90687 0.00001 -0.00030 0.00004 -0.00026 1.90662 A90 1.91692 0.00001 0.00014 -0.00028 -0.00014 1.91679 A91 1.87914 0.00004 -0.00005 0.00026 0.00021 1.87935 A92 1.95389 0.00003 0.00025 0.00004 0.00029 1.95419 A93 1.87402 -0.00000 -0.00000 0.00036 0.00036 1.87437 A94 1.94657 -0.00003 0.00022 -0.00019 0.00003 1.94660 A95 1.92629 -0.00001 -0.00020 0.00001 -0.00019 1.92610 A96 1.93780 0.00007 0.00014 0.00027 0.00041 1.93821 A97 1.88682 -0.00000 -0.00013 -0.00006 -0.00018 1.88664 A98 1.88074 -0.00001 -0.00002 -0.00014 -0.00017 1.88057 A99 1.88341 -0.00002 -0.00001 0.00010 0.00009 1.88350 A100 1.94851 -0.00000 -0.00008 -0.00003 -0.00011 1.94841 A101 1.93010 0.00002 -0.00007 0.00007 -0.00000 1.93010 A102 1.93452 0.00001 -0.00001 0.00016 0.00015 1.93467 A103 1.87753 -0.00001 0.00003 0.00003 0.00007 1.87760 A104 1.89086 -0.00001 0.00007 -0.00020 -0.00013 1.89073 A105 1.87987 -0.00001 0.00006 -0.00004 0.00002 1.87989 A106 1.87576 0.00126 0.00015 -0.00014 0.00007 1.87583 A107 1.85777 0.00018 0.00041 0.00016 0.00047 1.85824 A108 1.93317 -0.00035 0.00009 -0.00010 0.00001 1.93317 A109 1.98298 -0.00153 -0.00063 0.00000 -0.00059 1.98239 A110 1.89915 0.00015 0.00002 -0.00019 -0.00020 1.89895 A111 1.91467 0.00030 -0.00001 0.00025 0.00025 1.91492 A112 1.93286 0.00032 -0.00035 -0.00009 -0.00039 1.93247 A113 1.84514 -0.00005 0.00017 0.00002 0.00003 1.84517 A114 1.88704 0.00024 -0.00021 -0.00036 -0.00051 1.88653 A115 1.95633 -0.00013 0.00010 0.00058 0.00075 1.95708 A116 1.90615 -0.00012 -0.00001 0.00002 -0.00002 1.90613 A117 1.93466 -0.00025 0.00028 -0.00022 0.00009 1.93475 A118 2.01983 0.00003 -0.00005 -0.00025 -0.00026 2.01957 A119 1.97246 -0.00021 -0.00015 0.00020 0.00010 1.97256 A120 1.96222 -0.00002 -0.00006 -0.00008 -0.00015 1.96207 A121 1.75664 0.00001 0.00030 -0.00017 0.00002 1.75665 A122 1.87120 -0.00000 0.00003 0.00009 0.00013 1.87134 A123 1.86446 0.00022 -0.00004 0.00023 0.00021 1.86467 A124 1.92832 -0.00015 0.00011 -0.00005 0.00009 1.92841 A125 1.88702 -0.00028 -0.00036 0.00021 -0.00011 1.88690 A126 1.91645 0.00009 -0.00017 -0.00003 -0.00023 1.91622 A127 1.78771 0.00048 0.00016 -0.00031 -0.00031 1.78740 A128 1.98602 -0.00012 0.00022 0.00006 0.00033 1.98636 A129 1.95304 -0.00003 0.00003 0.00011 0.00021 1.95325 A130 2.12327 -0.00003 -0.00006 0.00022 0.00016 2.12343 A131 2.12658 0.00006 0.00003 -0.00004 -0.00002 2.12656 A132 2.03334 -0.00003 0.00004 -0.00018 -0.00014 2.03319 A133 2.13813 0.00002 0.00001 0.00006 0.00007 2.13820 A134 2.12846 -0.00001 -0.00017 -0.00005 -0.00022 2.12823 A135 2.01655 -0.00001 0.00017 -0.00000 0.00016 2.01672 A136 2.07699 -0.00037 -0.00050 0.00011 -0.00039 2.07660 A137 2.14547 0.00024 0.00050 -0.00020 0.00030 2.14576 A138 2.06073 0.00013 -0.00000 0.00009 0.00009 2.06082 A139 2.24093 -0.00046 -0.00028 0.00003 -0.00025 2.24068 A140 1.83932 0.00028 0.00008 -0.00006 0.00002 1.83934 A141 2.20289 0.00019 0.00020 0.00003 0.00023 2.20312 A142 2.31903 0.00046 0.00032 -0.00004 0.00028 2.31931 A143 1.92891 -0.00015 -0.00009 0.00007 -0.00002 1.92889 A144 2.03525 -0.00031 -0.00023 -0.00003 -0.00026 2.03499 A145 1.97565 -0.00026 0.00010 -0.00005 0.00005 1.97570 A146 2.11335 0.00015 -0.00042 0.00020 -0.00022 2.11313 A147 2.19414 0.00011 0.00032 -0.00015 0.00016 2.19430 A148 2.24552 -0.00012 -0.00009 -0.00003 -0.00012 2.24540 A149 2.01888 0.00006 0.00010 -0.00004 0.00006 2.01894 A150 2.01879 0.00006 -0.00000 0.00007 0.00006 2.01885 D1 3.03580 -0.00001 -0.00007 0.00187 0.00180 3.03760 D2 0.95379 0.00002 0.00006 0.00197 0.00203 0.95582 D3 -1.14172 0.00001 0.00008 0.00192 0.00200 -1.13972 D4 -3.09469 0.00189 0.00369 0.00101 0.00471 -3.08999 D5 1.26036 0.00094 0.00367 0.00121 0.00488 1.26525 D6 -0.92378 0.00103 0.00397 0.00111 0.00508 -0.91870 D7 -0.52174 -0.00009 0.00522 0.00341 0.00863 -0.51311 D8 1.37690 0.00029 0.00476 0.00301 0.00778 1.38467 D9 -2.62877 0.00019 0.00461 0.00330 0.00790 -2.62087 D10 -0.88089 0.00047 -0.00050 -0.00082 -0.00133 -0.88221 D11 -2.81134 -0.00065 -0.00100 -0.00050 -0.00150 -2.81284 D12 1.21388 0.00012 -0.00072 -0.00076 -0.00148 1.21240 D13 -3.13274 -0.00054 -0.00229 -0.00055 -0.00283 -3.13557 D14 1.27719 -0.00003 -0.00179 -0.00080 -0.00259 1.27460 D15 -0.95055 0.00050 -0.00256 -0.00044 -0.00300 -0.95355 D16 2.09960 0.00257 -0.00287 -0.00092 -0.00379 2.09581 D17 -2.29940 0.00142 -0.00201 -0.00093 -0.00293 -2.30234 D18 -0.00439 0.00077 -0.00207 -0.00105 -0.00312 -0.00750 D19 -0.83049 0.00034 -0.00169 -0.00162 -0.00331 -0.83380 D20 -2.72244 -0.00070 -0.00225 -0.00164 -0.00389 -2.72632 D21 1.29181 0.00008 -0.00174 -0.00175 -0.00350 1.28831 D22 3.11179 0.00003 0.00119 0.00180 0.00300 3.11479 D23 -1.31807 0.00009 0.00136 0.00213 0.00349 -1.31458 D24 0.89474 0.00008 0.00134 0.00214 0.00347 0.89821 D25 -1.69629 -0.00012 -0.00299 -0.00338 -0.00637 -1.70266 D26 2.75682 -0.00011 -0.00268 -0.00339 -0.00607 2.75075 D27 0.52633 -0.00011 -0.00272 -0.00330 -0.00602 0.52031 D28 2.80210 -0.00001 0.00027 -0.00023 0.00004 2.80214 D29 -1.64954 -0.00001 0.00002 -0.00026 -0.00023 -1.64978 D30 0.58229 -0.00004 -0.00003 -0.00050 -0.00053 0.58176 D31 -2.07483 -0.00073 -0.00138 -0.00183 -0.00321 -2.07803 D32 2.11085 -0.00028 -0.00185 -0.00221 -0.00406 2.10679 D33 0.08281 -0.00030 -0.00160 -0.00215 -0.00375 0.07906 D34 -2.68447 -0.00041 -0.00217 -0.00142 -0.00359 -2.68806 D35 -0.54225 0.00037 -0.00243 -0.00172 -0.00415 -0.54640 D36 1.53168 0.00004 -0.00247 -0.00178 -0.00425 1.52743 D37 -1.49104 0.00022 0.00215 0.00174 0.00382 -1.48723 D38 2.84883 -0.00012 0.00210 0.00201 0.00419 2.85302 D39 0.71357 0.00003 0.00239 0.00176 0.00415 0.71772 D40 -1.25009 -0.00013 0.00673 -0.00105 0.00567 -1.24442 D41 0.96813 0.00012 0.00691 -0.00076 0.00616 0.97429 D42 3.00074 0.00004 0.00687 -0.00072 0.00615 3.00689 D43 1.12211 0.00006 -0.00103 0.00054 -0.00046 1.12165 D44 3.13464 -0.00006 -0.00079 0.00028 -0.00054 3.13410 D45 -1.03611 0.00006 -0.00099 0.00068 -0.00030 -1.03641 D46 -2.41503 0.00093 0.00264 0.00050 0.00316 -2.41188 D47 -0.28469 -0.00009 0.00220 0.00052 0.00276 -0.28194 D48 1.79568 0.00018 0.00248 0.00087 0.00334 1.79902 D49 1.98947 0.00027 -0.00199 -0.00039 -0.00238 1.98709 D50 -0.13328 0.00027 -0.00202 -0.00105 -0.00309 -0.13636 D51 -2.20598 0.00047 -0.00233 -0.00064 -0.00296 -2.20893 D52 -1.39241 -0.00002 -0.00184 -0.00049 -0.00233 -1.39474 D53 2.77271 -0.00004 -0.00147 -0.00072 -0.00219 2.77051 D54 0.73173 -0.00002 -0.00178 -0.00063 -0.00241 0.72932 D55 1.82461 -0.00002 0.00027 -0.00082 -0.00055 1.82406 D56 -0.29346 -0.00004 0.00064 -0.00106 -0.00041 -0.29388 D57 -2.33444 -0.00002 0.00033 -0.00096 -0.00063 -2.33507 D58 0.02364 -0.00004 0.00076 -0.00055 0.00021 0.02385 D59 -3.11660 -0.00001 0.00080 -0.00055 0.00025 -3.11635 D60 3.08985 -0.00004 -0.00135 -0.00022 -0.00157 3.08828 D61 -0.05040 -0.00001 -0.00131 -0.00022 -0.00153 -0.05193 D62 1.45280 -0.00002 -0.00016 -0.00026 -0.00042 1.45238 D63 -2.69699 -0.00001 0.00003 -0.00005 -0.00003 -2.69702 D64 -0.65603 -0.00000 -0.00001 -0.00004 -0.00005 -0.65608 D65 -1.59459 -0.00001 0.00111 0.00089 0.00199 -1.59260 D66 0.53880 0.00001 0.00129 0.00109 0.00238 0.54119 D67 2.57977 0.00001 0.00125 0.00111 0.00236 2.58213 D68 0.04222 -0.00002 -0.00050 0.00051 0.00001 0.04224 D69 -3.08941 -0.00003 0.00014 -0.00099 -0.00086 -3.09026 D70 3.08948 -0.00003 -0.00177 -0.00064 -0.00240 3.08707 D71 -0.04215 -0.00005 -0.00113 -0.00215 -0.00327 -0.04542 D72 0.03901 0.00003 0.00097 0.00236 0.00332 0.04233 D73 -3.10386 0.00001 0.00079 0.00137 0.00217 -3.10169 D74 3.11887 -0.00000 -0.00249 -0.00109 -0.00359 3.11528 D75 -0.02400 -0.00002 -0.00267 -0.00208 -0.00474 -0.02874 D76 2.85828 -0.00011 0.00230 -0.00009 0.00218 2.86046 D77 0.80780 -0.00027 0.00206 -0.00020 0.00190 0.80970 D78 -1.33067 0.00028 0.00250 -0.00039 0.00212 -1.32855 D79 -0.40856 -0.00011 0.00327 0.00002 0.00325 -0.40531 D80 -2.45904 -0.00027 0.00303 -0.00010 0.00297 -2.45608 D81 1.68567 0.00028 0.00347 -0.00028 0.00319 1.68886 D82 -0.10156 0.00011 0.00083 -0.00023 0.00062 -0.10094 D83 3.04953 0.00012 0.00049 0.00003 0.00053 3.05006 D84 -3.13767 -0.00002 0.00001 -0.00031 -0.00030 -3.13797 D85 0.01342 -0.00000 -0.00033 -0.00006 -0.00039 0.01303 D86 -3.05582 0.00014 -0.00042 -0.00010 -0.00050 -3.05632 D87 0.09583 0.00012 -0.00048 0.00041 -0.00006 0.09577 D88 -0.01742 -0.00001 0.00038 -0.00002 0.00035 -0.01707 D89 3.13423 -0.00003 0.00032 0.00048 0.00079 3.13502 D90 3.13657 -0.00000 -0.00062 0.00044 -0.00017 3.13640 D91 -0.00413 -0.00002 0.00003 -0.00013 -0.00010 -0.00423 D92 0.01332 0.00002 -0.00025 0.00009 -0.00016 0.01316 D93 -3.13888 0.00004 -0.00019 -0.00044 -0.00062 -3.13950 D94 3.13558 -0.00001 -0.00009 -0.00136 -0.00145 3.13413 D95 -0.00481 0.00000 0.00008 -0.00043 -0.00035 -0.00515 D96 0.00343 -0.00002 -0.00011 0.00033 0.00022 0.00365 D97 -3.13918 0.00005 0.00085 -0.00050 0.00035 -3.13882 D98 -3.13549 -0.00001 -0.00081 0.00029 -0.00051 -3.13600 D99 -0.00524 -0.00003 -0.00040 -0.00001 -0.00041 -0.00565 D100 0.00154 0.00003 0.00025 -0.00010 0.00015 0.00170 D101 -3.13903 -0.00004 -0.00071 0.00073 0.00002 -3.13901 D102 -0.67882 0.00002 -0.00025 0.00002 -0.00023 -0.67904 D103 -2.87058 -0.00026 -0.00061 -0.00013 -0.00074 -2.87132 D104 1.33729 -0.00011 -0.00072 -0.00020 -0.00092 1.33637 D105 1.40749 0.00009 -0.00049 -0.00022 -0.00070 1.40679 D106 -0.78428 -0.00019 -0.00085 -0.00037 -0.00122 -0.78549 D107 -2.85959 -0.00004 -0.00096 -0.00044 -0.00140 -2.86098 D108 -2.73572 0.00013 -0.00028 -0.00018 -0.00046 -2.73618 D109 1.35570 -0.00015 -0.00064 -0.00032 -0.00097 1.35473 D110 -0.71961 -0.00001 -0.00075 -0.00040 -0.00115 -0.72076 D111 -2.90104 0.00063 -0.00093 -0.00120 -0.00213 -2.90317 D112 -0.86901 0.00015 -0.00036 -0.00125 -0.00162 -0.87063 D113 1.24296 0.00021 -0.00098 -0.00081 -0.00180 1.24116 D114 1.26891 0.00038 -0.00117 -0.00122 -0.00239 1.26652 D115 -2.98225 -0.00010 -0.00060 -0.00128 -0.00188 -2.98412 D116 -0.87028 -0.00004 -0.00122 -0.00083 -0.00205 -0.87233 D117 -0.84840 0.00037 -0.00099 -0.00124 -0.00222 -0.85062 D118 1.18363 -0.00011 -0.00042 -0.00129 -0.00171 1.18193 D119 -2.98758 -0.00006 -0.00104 -0.00085 -0.00188 -2.98947 D120 -0.94416 -0.00004 -0.00008 0.00206 0.00197 -0.94219 D121 -3.04187 -0.00002 0.00007 0.00224 0.00231 -3.03955 D122 1.15363 -0.00004 0.00012 0.00193 0.00206 1.15569 D123 1.08248 0.00000 -0.00020 0.00222 0.00202 1.08450 D124 -1.01522 0.00003 -0.00005 0.00241 0.00236 -1.01286 D125 -3.10291 0.00001 0.00000 0.00210 0.00210 -3.10081 D126 -3.08198 0.00003 -0.00030 0.00222 0.00192 -3.08006 D127 1.10350 0.00006 -0.00015 0.00241 0.00226 1.10576 D128 -0.98419 0.00004 -0.00009 0.00210 0.00200 -0.98218 D129 1.00677 -0.00013 0.00015 -0.00006 0.00009 1.00686 D130 3.09660 -0.00013 0.00010 0.00001 0.00011 3.09670 D131 -1.10295 -0.00012 0.00012 0.00011 0.00023 -1.10272 D132 -0.98845 0.00006 0.00027 -0.00037 -0.00010 -0.98855 D133 1.10138 0.00007 0.00021 -0.00030 -0.00009 1.10129 D134 -3.09817 0.00007 0.00024 -0.00020 0.00004 -3.09813 D135 -3.10928 0.00006 0.00060 -0.00007 0.00053 -3.10875 D136 -1.01946 0.00006 0.00055 -0.00000 0.00054 -1.01891 D137 1.06418 0.00007 0.00058 0.00009 0.00067 1.06485 D138 -0.68994 0.00001 -0.00326 0.00021 -0.00305 -0.69299 D139 2.45031 -0.00002 -0.00331 0.00021 -0.00309 2.44722 D140 1.53977 0.00004 -0.00273 0.00013 -0.00261 1.53716 D141 -1.60317 0.00001 -0.00278 0.00013 -0.00265 -1.60582 D142 -2.68578 -0.00003 -0.00274 0.00013 -0.00261 -2.68839 D143 0.45447 -0.00006 -0.00279 0.00013 -0.00266 0.45181 D144 3.08397 0.00001 -0.00012 0.00084 0.00072 3.08469 D145 0.97473 -0.00001 -0.00028 0.00064 0.00036 0.97508 D146 -1.10933 -0.00000 -0.00031 0.00067 0.00037 -1.10896 D147 -1.10896 0.00001 -0.00014 0.00085 0.00071 -1.10824 D148 3.06498 -0.00000 -0.00030 0.00065 0.00035 3.06533 D149 0.98093 0.00000 -0.00033 0.00068 0.00036 0.98129 D150 0.98510 0.00001 -0.00023 0.00092 0.00068 0.98578 D151 -1.12414 -0.00000 -0.00040 0.00071 0.00032 -1.12383 D152 3.07499 0.00000 -0.00042 0.00075 0.00033 3.07532 D153 -2.98762 0.00000 -0.00036 -0.00158 -0.00194 -2.98956 D154 -0.92162 0.00000 -0.00064 -0.00147 -0.00211 -0.92372 D155 1.12967 0.00001 -0.00073 -0.00117 -0.00191 1.12776 D156 -0.87488 -0.00002 -0.00060 -0.00153 -0.00212 -0.87700 D157 1.19113 -0.00002 -0.00087 -0.00142 -0.00229 1.18884 D158 -3.04077 -0.00000 -0.00097 -0.00112 -0.00209 -3.04286 D159 1.18803 -0.00001 -0.00033 -0.00152 -0.00185 1.18618 D160 -3.02915 -0.00001 -0.00060 -0.00141 -0.00202 -3.03116 D161 -0.97786 0.00000 -0.00070 -0.00111 -0.00181 -0.97967 D162 1.01656 0.00137 -0.00081 -0.00014 -0.00088 1.01568 D163 3.07253 0.00144 -0.00075 0.00020 -0.00061 3.07192 D164 -1.05967 0.00095 -0.00033 0.00034 0.00001 -1.05967 D165 -1.09692 0.00023 -0.00060 -0.00003 -0.00057 -1.09748 D166 0.95906 0.00030 -0.00054 0.00031 -0.00030 0.95876 D167 3.11004 -0.00019 -0.00012 0.00045 0.00032 3.11035 D168 3.06800 0.00048 -0.00069 0.00033 -0.00029 3.06771 D169 -1.15921 0.00055 -0.00063 0.00066 -0.00003 -1.15924 D170 0.99177 0.00006 -0.00021 0.00080 0.00059 0.99236 D171 0.63617 -0.00001 0.00133 0.00070 0.00203 0.63820 D172 -2.51533 0.00000 0.00070 0.00220 0.00290 -2.51243 D173 -1.44664 0.00000 0.00176 0.00072 0.00248 -1.44417 D174 1.68505 0.00001 0.00112 0.00222 0.00334 1.68839 D175 2.78073 -0.00004 0.00164 0.00010 0.00174 2.78247 D176 -0.37077 -0.00003 0.00101 0.00160 0.00261 -0.36816 D177 2.70934 -0.00023 -0.00146 0.00028 -0.00120 2.70814 D178 0.57739 -0.00000 -0.00146 0.00028 -0.00121 0.57618 D179 -1.36875 -0.00024 -0.00155 0.00007 -0.00149 -1.37024 D180 -1.51295 0.00057 -0.00136 0.00022 -0.00115 -1.51409 D181 2.63828 0.00080 -0.00136 0.00022 -0.00115 2.63713 D182 0.69215 0.00056 -0.00145 0.00001 -0.00143 0.69072 D183 0.61694 -0.00008 -0.00179 0.00016 -0.00162 0.61532 D184 -1.51501 0.00015 -0.00179 0.00017 -0.00163 -1.51664 D185 2.82204 -0.00009 -0.00188 -0.00005 -0.00191 2.82013 D186 -1.51371 -0.00002 0.00129 0.00109 0.00240 -1.51131 D187 0.49303 -0.00015 0.00100 0.00116 0.00215 0.49517 D188 2.60434 0.00007 0.00126 0.00113 0.00237 2.60672 D189 2.66194 -0.00031 0.00155 0.00086 0.00242 2.66436 D190 -1.61451 -0.00044 0.00126 0.00093 0.00217 -1.61234 D191 0.49681 -0.00023 0.00152 0.00089 0.00240 0.49921 D192 0.52710 0.00011 0.00128 0.00058 0.00185 0.52895 D193 2.53383 -0.00002 0.00100 0.00064 0.00160 2.53544 D194 -1.63804 0.00019 0.00126 0.00061 0.00183 -1.63621 D195 -0.76040 0.00004 0.00025 -0.00055 -0.00030 -0.76070 D196 -2.79701 0.00009 0.00021 -0.00043 -0.00021 -2.79722 D197 1.35229 -0.00004 -0.00017 -0.00037 -0.00053 1.35176 D198 1.40448 -0.00002 0.00031 -0.00086 -0.00054 1.40394 D199 -0.63213 0.00003 0.00026 -0.00074 -0.00046 -0.63259 D200 -2.76602 -0.00011 -0.00012 -0.00068 -0.00077 -2.76680 D201 -2.92737 0.00005 0.00045 -0.00075 -0.00032 -2.92770 D202 1.31920 0.00010 0.00040 -0.00064 -0.00024 1.31896 D203 -0.81469 -0.00004 0.00002 -0.00058 -0.00055 -0.81525 D204 0.00374 -0.00001 0.00064 0.00070 0.00134 0.00508 D205 -3.13878 0.00002 -0.00003 0.00130 0.00126 -3.13752 D206 -3.13911 -0.00002 0.00047 -0.00028 0.00019 -3.13892 D207 0.00155 0.00000 -0.00021 0.00032 0.00012 0.00167 D208 -0.00609 0.00002 0.00020 0.00012 0.00031 -0.00577 D209 3.13623 -0.00000 0.00073 -0.00035 0.00037 3.13660 D210 -3.13846 0.00003 -0.00014 0.00037 0.00023 -3.13823 D211 0.00386 0.00001 0.00039 -0.00010 0.00029 0.00415 Item Value Threshold Converged? Maximum Force 0.002705 0.002500 NO RMS Force 0.000378 0.001667 YES Maximum Displacement 0.035918 0.010000 NO RMS Displacement 0.006325 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H36N7O16P3S)] Deg. of freedom 246 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -12.181002 -1.752275 -1.869253 2 15 0 0.773421 4.074289 -0.643580 3 15 0 3.344980 3.135276 -0.964376 4 15 0 8.106326 -1.762012 0.293864 5 8 0 1.971603 3.089644 -0.050934 6 8 0 -0.414223 3.963978 0.382753 7 8 0 4.334987 2.132068 -0.234103 8 8 0 6.541361 -2.128909 0.295284 9 8 0 0.280604 3.296473 -1.952003 10 8 0 3.973698 4.556653 -0.629762 11 8 0 8.672489 -2.760722 1.419767 12 8 0 8.593301 -2.444053 -1.081184 13 8 0 -1.400099 0.562770 2.557306 14 8 0 4.552512 -3.561434 -0.863693 15 8 0 4.032820 -0.444162 0.864480 16 8 0 1.312712 5.444745 -0.836896 17 8 0 3.007993 2.815707 -2.380269 18 8 0 8.450805 -0.331349 0.463192 19 8 0 -3.540250 -0.704981 1.278786 20 8 0 -8.870521 -0.440686 1.394514 21 7 0 -4.913982 0.839823 2.198269 22 7 0 -8.304129 -1.217920 -0.666376 23 7 0 -2.263976 -2.984276 -0.044457 24 7 0 2.177842 -1.794987 0.514069 25 7 0 0.053294 -1.184218 0.917641 26 7 0 -0.600828 -4.382690 -0.863231 27 7 0 1.755728 -3.909378 -0.661724 28 6 0 -2.164108 2.281043 0.912819 29 6 0 -2.496713 1.322442 2.119332 30 6 0 -10.618234 -0.846738 -1.483680 31 6 0 -0.753115 2.819150 1.226652 32 6 0 -9.594173 -1.842959 -0.925393 33 6 0 -6.130722 0.054830 2.011563 34 6 0 4.849441 0.976650 -0.943800 35 6 0 -6.671222 0.121002 0.575851 36 6 0 -2.163843 1.547661 -0.441226 37 6 0 -3.175739 3.441583 0.879636 38 6 0 3.640406 -1.776960 0.607381 39 6 0 5.193450 -0.095319 0.081678 40 6 0 4.348950 -2.197921 -0.700851 41 6 0 5.658447 -1.405395 -0.581941 42 6 0 -3.689601 0.391394 1.824523 43 6 0 -8.048926 -0.534248 0.488571 44 6 0 -0.959875 -3.247966 -0.218998 45 6 0 1.378608 -2.789917 -0.018181 46 6 0 0.067174 -2.388633 0.239146 47 6 0 1.320489 -0.871325 1.069675 48 6 0 0.696967 -4.638878 -1.043439 49 1 0 -12.911401 -0.663585 -2.189867 50 1 0 1.073664 3.071318 -2.499365 51 1 0 3.260274 5.239912 -0.696199 52 1 0 8.756210 -2.301522 2.272114 53 1 0 9.436022 -2.059885 -1.376083 54 1 0 -1.171643 -0.134035 1.896664 55 1 0 3.651823 -3.961882 -0.920668 56 1 0 -4.977691 1.723327 2.683499 57 1 0 -7.606771 -1.220646 -1.397012 58 1 0 -2.928739 -3.669477 -0.372156 59 1 0 -2.594287 -2.158264 0.451823 60 1 0 -2.758841 1.965248 2.971232 61 1 0 -10.811874 -0.076716 -0.733416 62 1 0 -10.232332 -0.376098 -2.393133 63 1 0 -0.697170 3.200917 2.249008 64 1 0 0.000956 2.044097 1.105394 65 1 0 -9.438786 -2.669428 -1.626657 66 1 0 -9.960113 -2.256611 0.017692 67 1 0 -6.893331 0.423368 2.699788 68 1 0 -5.909944 -0.983116 2.276843 69 1 0 4.109169 0.632611 -1.670260 70 1 0 5.757777 1.279977 -1.474131 71 1 0 -6.782643 1.172733 0.279123 72 1 0 -5.954466 -0.339115 -0.112358 73 1 0 -3.175545 4.005754 1.821372 74 1 0 -1.498711 0.678483 -0.427196 75 1 0 -1.829307 2.218422 -1.236942 76 1 0 -3.167964 1.195346 -0.697755 77 1 0 -2.932032 4.141090 0.075658 78 1 0 -4.190463 3.069288 0.701252 79 1 0 3.950821 -2.438777 1.426107 80 1 0 5.957619 0.289037 0.760878 81 1 0 3.781263 -1.754014 -1.537502 82 1 0 6.138457 -1.261700 -1.554455 83 1 0 1.696855 0.012605 1.562358 84 1 0 0.926349 -5.562927 -1.569372 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0819629 0.0209246 0.0179064 808 basis functions, 1584 primitive gaussians, 808 cartesian basis functions 200 alpha electrons 200 beta electrons nuclear repulsion energy 7643.4553769936 Hartrees. NAtoms= 84 NActive= 84 NUniq= 84 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) (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) (A) (A) (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= 9.98D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -3831.30201345 A.U. after 9 cycles Convg = 0.8847D-08 -V/T = 2.0071 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002143800 RMS 0.000293115 Step number 78 out of a maximum of 457 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 2.35D+00 RLast= 3.58D-02 DXMaxT set to 2.50D-01 Eigenvalues --- 0.00152 0.00238 0.00244 0.00268 0.00269 Eigenvalues --- 0.00288 0.00348 0.00429 0.00476 0.00630 Eigenvalues --- 0.00697 0.00736 0.00858 0.00940 0.01281 Eigenvalues --- 0.01361 0.01575 0.01737 0.01747 0.01916 Eigenvalues --- 0.01992 0.02107 0.02172 0.02187 0.02226 Eigenvalues --- 0.02335 0.02357 0.02456 0.02519 0.02542 Eigenvalues --- 0.02565 0.02691 0.02796 0.02852 0.02893 Eigenvalues --- 0.03004 0.03117 0.03147 0.03369 0.03425 Eigenvalues --- 0.03679 0.03862 0.04242 0.04426 0.04497 Eigenvalues --- 0.04512 0.04546 0.04608 0.04963 0.05052 Eigenvalues --- 0.05070 0.05145 0.05187 0.05293 0.05319 Eigenvalues --- 0.05344 0.05398 0.05441 0.05455 0.05479 Eigenvalues --- 0.05513 0.05562 0.05582 0.05605 0.05666 Eigenvalues --- 0.05687 0.05774 0.05791 0.05830 0.06047 Eigenvalues --- 0.06088 0.06540 0.06780 0.06937 0.07418 Eigenvalues --- 0.07628 0.08753 0.09199 0.09299 0.09741 Eigenvalues --- 0.09794 0.09889 0.10670 0.10913 0.11758 Eigenvalues --- 0.12114 0.12311 0.12906 0.12973 0.13014 Eigenvalues --- 0.13294 0.13563 0.13864 0.13884 0.14124 Eigenvalues --- 0.14287 0.14609 0.15026 0.15575 0.15684 Eigenvalues --- 0.15756 0.15850 0.15903 0.15953 0.15988 Eigenvalues --- 0.16000 0.16008 0.16018 0.16032 0.16060 Eigenvalues --- 0.16089 0.16105 0.16130 0.16188 0.16239 Eigenvalues --- 0.16324 0.16440 0.16681 0.17167 0.17519 Eigenvalues --- 0.17549 0.18029 0.18393 0.18503 0.19504 Eigenvalues --- 0.20017 0.20459 0.20910 0.21089 0.21456 Eigenvalues --- 0.21797 0.21940 0.21998 0.22085 0.22132 Eigenvalues --- 0.22419 0.22557 0.22887 0.23172 0.23541 Eigenvalues --- 0.23804 0.24247 0.24811 0.24902 0.25011 Eigenvalues --- 0.25066 0.25179 0.25328 0.25513 0.25819 Eigenvalues --- 0.26019 0.26272 0.26277 0.26381 0.26613 Eigenvalues --- 0.26774 0.26966 0.27323 0.27743 0.28021 Eigenvalues --- 0.28151 0.28502 0.29218 0.30941 0.32921 Eigenvalues --- 0.33870 0.33960 0.34061 0.34143 0.34152 Eigenvalues --- 0.34231 0.34234 0.34294 0.34307 0.34344 Eigenvalues --- 0.34442 0.34444 0.34488 0.34494 0.34532 Eigenvalues --- 0.34570 0.34608 0.34641 0.34678 0.34900 Eigenvalues --- 0.35154 0.35429 0.35936 0.36797 0.37087 Eigenvalues --- 0.38701 0.38813 0.39725 0.40209 0.41649 Eigenvalues --- 0.41947 0.43644 0.44016 0.44346 0.45522 Eigenvalues --- 0.46967 0.47696 0.48366 0.49764 0.50234 Eigenvalues --- 0.50762 0.51478 0.51611 0.52328 0.52913 Eigenvalues --- 0.53392 0.54337 0.55417 0.55913 0.57216 Eigenvalues --- 0.59348 0.60941 0.61120 0.61700 0.63564 Eigenvalues --- 0.63944 0.65580 0.66237 0.69578 0.70633 Eigenvalues --- 0.73480 0.75381 0.76668 0.77249 0.78012 Eigenvalues --- 0.79972 0.89151 0.92065 0.93846 0.94450 Eigenvalues --- 0.96429 0.97927 0.98743 0.99065 1.00405 Eigenvalues --- 1.00976 1.01712 1.04011 1.46890 2.70615 Eigenvalues --- 12.987211000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.405 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.56155 -0.19752 -0.34365 -0.06440 -0.06511 DIIS coeff's: 0.05697 0.10707 -0.05997 0.03703 -0.03269 DIIS coeff's: 0.01832 -0.08552 0.07652 -0.03747 0.01330 DIIS coeff's: 0.00122 0.01526 -0.00090 Cosine: 0.591 > 0.500 Length: 2.578 GDIIS step was calculated using 18 of the last 26 vectors. Iteration 1 RMS(Cart)= 0.00967768 RMS(Int)= 0.00002801 Iteration 2 RMS(Cart)= 0.00016760 RMS(Int)= 0.00001844 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001844 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.49007 0.00000 0.00000 -0.00000 0.00000 3.49007 R2 2.55044 0.00001 -0.00000 0.00006 0.00006 2.55050 R3 3.13740 0.00033 0.00053 0.00013 0.00066 3.13806 R4 2.97356 -0.00019 0.00005 -0.00019 -0.00014 2.97342 R5 3.02347 0.00012 0.00006 0.00022 0.00028 3.02375 R6 2.80696 0.00004 -0.00007 -0.00009 -0.00016 2.80680 R7 3.11812 0.00047 -0.00076 -0.00008 -0.00084 3.11728 R8 2.99975 0.00021 -0.00004 0.00016 0.00013 2.99988 R9 3.00435 -0.00007 0.00005 0.00004 0.00009 3.00444 R10 2.81591 -0.00001 -0.00005 -0.00006 -0.00011 2.81580 R11 3.03754 -0.00029 -0.00001 -0.00030 -0.00031 3.03724 R12 3.03865 -0.00016 0.00006 -0.00008 -0.00003 3.03863 R13 3.04303 0.00008 0.00014 0.00017 0.00030 3.04334 R14 2.79918 0.00002 -0.00002 0.00001 -0.00002 2.79916 R15 2.76291 0.00004 -0.00048 0.00017 -0.00031 2.76260 R16 2.74064 0.00003 0.00002 -0.00025 -0.00024 2.74040 R17 2.72051 -0.00003 -0.00001 -0.00009 -0.00011 2.72040 R18 1.87001 -0.00008 -0.00019 -0.00031 -0.00050 1.86951 R19 1.87095 0.00027 0.00021 -0.00006 0.00015 1.87110 R20 1.83641 -0.00002 -0.00005 -0.00002 -0.00007 1.83634 R21 1.83676 -0.00002 -0.00004 -0.00002 -0.00006 1.83670 R22 2.65336 0.00001 -0.00005 -0.00001 -0.00006 2.65330 R23 1.86517 -0.00006 -0.00021 -0.00015 -0.00035 1.86481 R24 2.62333 0.00007 0.00014 0.00016 0.00030 2.62363 R25 1.86581 0.00004 -0.00010 0.00001 -0.00009 1.86572 R26 2.67010 0.00066 0.00019 -0.00021 -0.00003 2.67007 R27 2.72641 0.00045 0.00014 0.00009 0.00026 2.72667 R28 2.33147 -0.00029 -0.00019 -0.00009 -0.00028 2.33119 R29 2.31791 -0.00001 0.00004 -0.00001 0.00003 2.31794 R30 2.75895 0.00004 0.00002 -0.00002 -0.00000 2.75895 R31 2.56327 0.00001 0.00001 0.00017 0.00017 2.56344 R32 1.90861 -0.00003 -0.00003 -0.00004 -0.00008 1.90853 R33 2.75277 -0.00001 -0.00003 -0.00005 -0.00007 2.75269 R34 2.58170 0.00003 -0.00004 0.00008 0.00004 2.58174 R35 1.90866 0.00001 -0.00003 0.00003 0.00000 1.90867 R36 2.53581 -0.00017 0.00027 0.00013 0.00041 2.53622 R37 1.90740 -0.00002 -0.00009 -0.00000 -0.00009 1.90732 R38 1.92501 -0.00017 -0.00029 -0.00024 -0.00052 1.92449 R39 2.76967 -0.00006 0.00017 0.00008 0.00026 2.76993 R40 2.61299 -0.00024 -0.00013 -0.00012 -0.00025 2.61274 R41 2.60269 0.00008 0.00019 -0.00003 0.00016 2.60285 R42 2.61245 0.00019 0.00007 0.00000 0.00007 2.61252 R43 2.48325 0.00033 0.00002 0.00009 0.00011 2.48336 R44 2.55745 -0.00004 -0.00015 -0.00010 -0.00025 2.55721 R45 2.52289 -0.00012 0.00002 0.00006 0.00009 2.52298 R46 2.54206 0.00004 -0.00003 0.00003 -0.00000 2.54206 R47 2.53452 -0.00017 -0.00009 -0.00004 -0.00013 2.53440 R48 2.97907 -0.00003 -0.00040 -0.00013 -0.00053 2.97855 R49 2.91469 -0.00004 -0.00023 0.00007 -0.00016 2.91453 R50 2.90999 -0.00001 -0.00008 0.00004 -0.00004 2.90995 R51 2.91003 -0.00002 -0.00002 -0.00005 -0.00007 2.90995 R52 2.91333 -0.00015 0.00012 -0.00021 -0.00009 2.91324 R53 2.07667 0.00000 -0.00003 0.00002 -0.00001 2.07666 R54 2.89865 0.00000 -0.00001 0.00004 0.00002 2.89867 R55 2.06433 -0.00000 0.00000 -0.00001 -0.00001 2.06432 R56 2.06796 -0.00000 0.00001 -0.00001 0.00001 2.06796 R57 2.06499 -0.00001 0.00009 0.00001 0.00010 2.06509 R58 2.05627 -0.00000 0.00011 -0.00009 0.00002 2.05629 R59 2.06920 -0.00001 -0.00001 -0.00002 -0.00003 2.06917 R60 2.06528 0.00001 -0.00002 0.00002 0.00000 2.06528 R61 2.90169 -0.00005 0.00035 0.00005 0.00039 2.90208 R62 2.06235 0.00000 0.00000 0.00000 0.00001 2.06236 R63 2.06703 -0.00001 -0.00009 0.00000 -0.00008 2.06694 R64 2.87776 0.00016 -0.00001 0.00005 0.00004 2.87781 R65 2.06501 0.00001 -0.00003 0.00002 -0.00001 2.06500 R66 2.06865 0.00000 -0.00001 0.00001 0.00000 2.06865 R67 2.88766 -0.00002 -0.00020 -0.00003 -0.00024 2.88742 R68 2.07578 -0.00000 -0.00010 -0.00006 -0.00016 2.07562 R69 2.06930 0.00001 -0.00001 -0.00002 -0.00003 2.06927 R70 2.06842 -0.00001 -0.00001 0.00002 0.00001 2.06843 R71 2.06577 0.00001 0.00016 -0.00002 0.00013 2.06590 R72 2.06853 -0.00001 0.00002 -0.00003 -0.00002 2.06852 R73 2.07453 0.00001 0.00005 0.00002 0.00007 2.07460 R74 2.06585 0.00001 -0.00002 0.00002 0.00000 2.06585 R75 2.07017 -0.00000 -0.00008 0.00001 -0.00008 2.07009 R76 2.92188 -0.00011 0.00013 0.00005 0.00015 2.92203 R77 2.07412 -0.00001 -0.00009 -0.00002 -0.00010 2.07401 R78 2.91098 -0.00008 0.00016 -0.00001 0.00018 2.91116 R79 2.06404 0.00002 0.00012 -0.00005 0.00007 2.06411 R80 2.90122 -0.00058 -0.00017 -0.00007 -0.00026 2.90096 R81 2.08668 -0.00002 -0.00010 -0.00004 -0.00013 2.08655 R82 2.06737 0.00000 -0.00000 0.00001 0.00001 2.06737 R83 2.67460 0.00024 -0.00005 -0.00001 -0.00007 2.67453 R84 2.63690 -0.00021 0.00007 0.00006 0.00013 2.63703 R85 2.04031 -0.00002 0.00002 -0.00006 -0.00004 2.04027 R86 2.05545 -0.00001 -0.00006 -0.00001 -0.00007 2.05538 A1 1.68305 0.00001 0.00005 0.00004 0.00010 1.68315 A2 1.84450 0.00069 0.00032 -0.00025 0.00008 1.84458 A3 1.79866 0.00005 -0.00020 0.00003 -0.00016 1.79850 A4 1.90882 -0.00027 0.00064 0.00015 0.00079 1.90961 A5 1.84091 0.00040 -0.00072 -0.00057 -0.00129 1.83962 A6 2.00821 -0.00075 -0.00075 0.00079 0.00004 2.00825 A7 2.04197 0.00005 0.00072 -0.00024 0.00048 2.04245 A8 1.82032 0.00135 0.00108 -0.00032 0.00076 1.82108 A9 1.81045 -0.00095 0.00130 -0.00043 0.00086 1.81131 A10 1.90906 0.00037 -0.00029 0.00052 0.00023 1.90929 A11 1.79421 -0.00057 -0.00093 0.00040 -0.00053 1.79368 A12 2.02933 -0.00009 -0.00036 -0.00006 -0.00042 2.02891 A13 2.07277 -0.00003 -0.00043 -0.00019 -0.00062 2.07215 A14 1.77258 -0.00001 -0.00031 -0.00008 -0.00039 1.77218 A15 1.77063 -0.00002 -0.00017 -0.00033 -0.00050 1.77013 A16 2.03395 0.00004 0.00052 0.00047 0.00100 2.03495 A17 1.80119 0.00004 0.00066 0.00037 0.00103 1.80222 A18 2.02412 -0.00003 -0.00054 -0.00028 -0.00082 2.02330 A19 2.02235 -0.00001 -0.00012 -0.00015 -0.00027 2.02208 A20 1.96782 -0.00113 0.00205 -0.00069 0.00136 1.96918 A21 2.22221 0.00214 0.00054 0.00025 0.00080 2.22301 A22 2.09393 0.00061 -0.00143 -0.00050 -0.00193 2.09200 A23 2.07356 0.00012 0.00055 0.00053 0.00108 2.07464 A24 1.89242 0.00004 0.00051 -0.00038 0.00014 1.89255 A25 1.89432 0.00001 0.00066 -0.00004 0.00063 1.89494 A26 1.92942 -0.00001 -0.00055 -0.00023 -0.00078 1.92864 A27 1.93250 -0.00000 -0.00008 -0.00003 -0.00011 1.93239 A28 1.93259 0.00008 0.00033 0.00043 0.00077 1.93336 A29 1.84561 0.00004 -0.00032 0.00024 -0.00008 1.84553 A30 1.93132 -0.00030 -0.00022 0.00035 0.00033 1.93165 A31 2.14038 0.00000 -0.00027 -0.00000 -0.00027 2.14011 A32 2.07055 0.00001 0.00020 -0.00004 0.00017 2.07071 A33 2.06975 -0.00000 0.00007 0.00011 0.00019 2.06994 A34 2.12995 -0.00001 -0.00011 -0.00001 -0.00012 2.12983 A35 2.07335 -0.00000 -0.00006 -0.00007 -0.00013 2.07322 A36 2.07592 0.00001 -0.00009 -0.00003 -0.00012 2.07580 A37 2.05378 -0.00001 -0.00009 0.00022 0.00000 2.05379 A38 2.13866 -0.00003 -0.00037 -0.00041 -0.00091 2.13775 A39 2.08872 0.00004 0.00006 -0.00003 -0.00010 2.08861 A40 2.22705 -0.00135 -0.00011 -0.00026 -0.00036 2.22669 A41 2.19846 0.00129 0.00018 0.00023 0.00042 2.19888 A42 1.85253 0.00006 -0.00006 0.00001 -0.00004 1.85249 A43 1.82817 0.00004 -0.00015 -0.00007 -0.00021 1.82796 A44 2.07493 0.00003 -0.00002 -0.00002 -0.00003 2.07490 A45 1.94710 0.00009 0.00011 0.00004 0.00014 1.94724 A46 1.82289 -0.00000 0.00025 0.00004 0.00029 1.82318 A47 1.96427 0.00013 0.00005 -0.00026 -0.00021 1.96407 A48 1.91363 -0.00013 0.00028 0.00014 0.00043 1.91405 A49 1.92294 0.00006 -0.00089 -0.00022 -0.00111 1.92183 A50 1.92030 -0.00008 0.00005 0.00012 0.00017 1.92047 A51 1.91781 0.00002 0.00025 0.00017 0.00042 1.91823 A52 1.98552 -0.00013 -0.00084 -0.00014 -0.00099 1.98454 A53 1.91476 0.00015 0.00025 -0.00019 0.00006 1.91482 A54 1.83482 0.00006 0.00030 0.00008 0.00039 1.83520 A55 1.96506 0.00009 0.00018 0.00018 0.00037 1.96542 A56 1.86286 -0.00004 0.00007 -0.00007 0.00000 1.86287 A57 1.89329 -0.00016 0.00008 0.00015 0.00023 1.89352 A58 1.89913 -0.00002 -0.00003 -0.00008 -0.00011 1.89902 A59 1.91666 0.00002 0.00009 0.00009 0.00018 1.91684 A60 1.91321 -0.00000 -0.00004 -0.00010 -0.00014 1.91307 A61 1.90305 -0.00000 -0.00017 -0.00002 -0.00019 1.90286 A62 1.92450 0.00001 0.00017 0.00002 0.00020 1.92469 A63 1.90724 -0.00000 -0.00002 0.00008 0.00006 1.90731 A64 1.94742 -0.00065 -0.00107 -0.00060 -0.00167 1.94575 A65 1.82822 0.00008 0.00077 0.00024 0.00102 1.82924 A66 1.91004 0.00033 0.00044 -0.00009 0.00035 1.91040 A67 1.93809 -0.00016 0.00073 0.00024 0.00097 1.93906 A68 1.94205 0.00045 -0.00048 0.00005 -0.00043 1.94163 A69 1.89402 -0.00006 -0.00030 0.00018 -0.00013 1.89389 A70 1.95766 0.00002 0.00011 0.00008 0.00019 1.95784 A71 1.88816 -0.00000 0.00009 0.00003 0.00012 1.88828 A72 1.88125 -0.00000 -0.00018 -0.00005 -0.00023 1.88102 A73 1.93035 -0.00001 0.00018 -0.00007 0.00011 1.93045 A74 1.91384 -0.00001 -0.00019 -0.00003 -0.00022 1.91362 A75 1.89071 0.00001 -0.00001 0.00004 0.00003 1.89074 A76 1.97116 -0.00003 -0.00025 0.00009 -0.00016 1.97101 A77 1.89668 -0.00001 -0.00014 0.00018 0.00004 1.89672 A78 1.88702 0.00002 0.00013 -0.00015 -0.00002 1.88700 A79 1.90616 0.00004 -0.00000 0.00010 0.00010 1.90626 A80 1.91634 0.00000 0.00009 -0.00016 -0.00008 1.91626 A81 1.88445 -0.00003 0.00019 -0.00006 0.00013 1.88458 A82 1.88747 0.00097 -0.00059 0.00037 -0.00023 1.88725 A83 1.91329 0.00019 0.00030 -0.00005 0.00024 1.91353 A84 1.88668 -0.00082 0.00032 0.00008 0.00040 1.88708 A85 1.95960 0.00005 -0.00036 0.00006 -0.00030 1.95930 A86 1.91117 -0.00051 0.00045 -0.00015 0.00031 1.91148 A87 1.90423 0.00009 -0.00010 -0.00030 -0.00039 1.90383 A88 1.93081 -0.00003 -0.00056 -0.00020 -0.00076 1.93004 A89 1.90662 0.00002 -0.00033 0.00007 -0.00026 1.90635 A90 1.91679 0.00000 -0.00016 -0.00023 -0.00039 1.91640 A91 1.87935 0.00001 0.00015 0.00017 0.00031 1.87967 A92 1.95419 0.00000 0.00046 0.00003 0.00049 1.95467 A93 1.87437 -0.00000 0.00047 0.00019 0.00065 1.87503 A94 1.94660 -0.00004 -0.00013 -0.00010 -0.00023 1.94637 A95 1.92610 0.00001 -0.00010 0.00008 -0.00002 1.92608 A96 1.93821 0.00002 0.00020 0.00012 0.00032 1.93852 A97 1.88664 0.00001 -0.00013 -0.00002 -0.00015 1.88649 A98 1.88057 0.00001 0.00009 -0.00007 0.00002 1.88060 A99 1.88350 -0.00001 0.00007 -0.00001 0.00006 1.88356 A100 1.94841 0.00001 -0.00011 0.00001 -0.00010 1.94831 A101 1.93010 0.00003 -0.00012 0.00023 0.00011 1.93022 A102 1.93467 -0.00002 0.00034 -0.00018 0.00016 1.93483 A103 1.87760 -0.00002 -0.00005 -0.00006 -0.00011 1.87749 A104 1.89073 -0.00000 0.00003 -0.00009 -0.00007 1.89066 A105 1.87989 -0.00000 -0.00010 0.00010 -0.00000 1.87989 A106 1.87583 0.00096 0.00050 -0.00016 0.00032 1.87615 A107 1.85824 0.00007 0.00022 0.00014 0.00042 1.85866 A108 1.93317 -0.00025 -0.00013 -0.00011 -0.00025 1.93293 A109 1.98239 -0.00099 -0.00075 0.00005 -0.00073 1.98166 A110 1.89895 0.00002 0.00010 0.00001 0.00011 1.89907 A111 1.91492 0.00019 0.00007 0.00006 0.00012 1.91504 A112 1.93247 0.00050 -0.00024 0.00045 0.00018 1.93265 A113 1.84517 -0.00012 0.00004 -0.00042 -0.00028 1.84489 A114 1.88653 0.00013 -0.00022 -0.00001 -0.00026 1.88627 A115 1.95708 -0.00022 0.00054 -0.00042 0.00008 1.95716 A116 1.90613 -0.00015 0.00016 0.00015 0.00034 1.90647 A117 1.93475 -0.00011 -0.00032 0.00025 -0.00009 1.93465 A118 2.01957 0.00002 -0.00031 -0.00005 -0.00039 2.01918 A119 1.97256 -0.00018 -0.00003 0.00003 -0.00003 1.97253 A120 1.96207 -0.00002 -0.00021 -0.00008 -0.00029 1.96178 A121 1.75665 -0.00000 0.00035 0.00014 0.00055 1.75720 A122 1.87134 0.00002 0.00004 0.00008 0.00011 1.87145 A123 1.86467 0.00018 0.00026 -0.00009 0.00016 1.86484 A124 1.92841 -0.00009 -0.00027 0.00004 -0.00025 1.92816 A125 1.88690 -0.00029 -0.00007 -0.00005 -0.00014 1.88676 A126 1.91622 0.00008 -0.00007 -0.00018 -0.00024 1.91598 A127 1.78740 0.00041 0.00017 0.00008 0.00035 1.78775 A128 1.98636 -0.00013 0.00005 0.00019 0.00021 1.98657 A129 1.95325 0.00002 0.00020 -0.00008 0.00009 1.95334 A130 2.12343 -0.00008 0.00034 -0.00002 0.00033 2.12376 A131 2.12656 0.00011 -0.00023 -0.00031 -0.00055 2.12601 A132 2.03319 -0.00002 -0.00011 0.00033 0.00022 2.03342 A133 2.13820 -0.00000 0.00001 -0.00005 -0.00004 2.13816 A134 2.12823 0.00002 -0.00023 0.00008 -0.00015 2.12808 A135 2.01672 -0.00001 0.00022 -0.00003 0.00019 2.01691 A136 2.07660 -0.00028 -0.00032 -0.00003 -0.00035 2.07625 A137 2.14576 0.00017 0.00008 -0.00008 -0.00000 2.14576 A138 2.06082 0.00011 0.00024 0.00012 0.00035 2.06117 A139 2.24068 -0.00037 -0.00008 -0.00003 -0.00011 2.24058 A140 1.83934 0.00023 0.00002 0.00002 0.00004 1.83938 A141 2.20312 0.00014 0.00006 0.00001 0.00007 2.20319 A142 2.31931 0.00039 0.00017 0.00009 0.00026 2.31957 A143 1.92889 -0.00013 0.00008 0.00001 0.00009 1.92898 A144 2.03499 -0.00026 -0.00025 -0.00010 -0.00035 2.03463 A145 1.97570 -0.00020 0.00010 0.00003 0.00013 1.97583 A146 2.11313 0.00014 -0.00012 0.00002 -0.00009 2.11304 A147 2.19430 0.00007 0.00001 -0.00005 -0.00004 2.19426 A148 2.24540 -0.00010 -0.00014 -0.00004 -0.00018 2.24521 A149 2.01894 0.00005 0.00006 -0.00001 0.00005 2.01898 A150 2.01885 0.00005 0.00008 0.00005 0.00013 2.01899 D1 3.03760 0.00000 0.00150 0.00174 0.00324 3.04084 D2 0.95582 0.00001 0.00167 0.00176 0.00343 0.95925 D3 -1.13972 0.00000 0.00166 0.00166 0.00332 -1.13639 D4 -3.08999 0.00121 -0.00245 0.00050 -0.00195 -3.09194 D5 1.26525 0.00051 -0.00171 0.00120 -0.00050 1.26474 D6 -0.91870 0.00057 -0.00279 0.00139 -0.00140 -0.92009 D7 -0.51311 -0.00041 0.00540 0.00545 0.01085 -0.50225 D8 1.38467 0.00007 0.00505 0.00516 0.01020 1.39487 D9 -2.62087 -0.00010 0.00482 0.00496 0.00978 -2.61109 D10 -0.88221 0.00037 -0.00049 -0.00394 -0.00443 -0.88664 D11 -2.81284 -0.00054 -0.00052 -0.00348 -0.00400 -2.81684 D12 1.21240 0.00009 0.00058 -0.00386 -0.00328 1.20912 D13 -3.13557 -0.00062 0.00516 0.00149 0.00666 -3.12892 D14 1.27460 -0.00013 0.00538 0.00131 0.00668 1.28128 D15 -0.95355 0.00029 0.00522 0.00152 0.00675 -0.94680 D16 2.09581 0.00179 0.00168 -0.00158 0.00010 2.09591 D17 -2.30234 0.00101 0.00311 -0.00202 0.00109 -2.30124 D18 -0.00750 0.00041 0.00148 -0.00197 -0.00049 -0.00799 D19 -0.83380 0.00035 -0.00747 -0.00215 -0.00963 -0.84343 D20 -2.72632 -0.00061 -0.00874 -0.00181 -0.01055 -2.73687 D21 1.28831 0.00006 -0.00711 -0.00194 -0.00903 1.27928 D22 3.11479 0.00004 0.00162 0.00378 0.00539 3.12018 D23 -1.31458 0.00007 0.00218 0.00406 0.00624 -1.30834 D24 0.89821 0.00006 0.00222 0.00391 0.00612 0.90434 D25 -1.70266 -0.00012 -0.00717 -0.00418 -0.01135 -1.71401 D26 2.75075 -0.00010 -0.00707 -0.00391 -0.01098 2.73976 D27 0.52031 -0.00009 -0.00708 -0.00382 -0.01089 0.50942 D28 2.80214 -0.00001 -0.00046 0.00041 -0.00004 2.80210 D29 -1.64978 -0.00001 -0.00066 0.00033 -0.00033 -1.65010 D30 0.58176 -0.00003 -0.00092 0.00015 -0.00076 0.58100 D31 -2.07803 -0.00075 -0.00603 -0.00290 -0.00893 -2.08697 D32 2.10679 -0.00026 -0.00681 -0.00302 -0.00983 2.09696 D33 0.07906 -0.00039 -0.00706 -0.00331 -0.01037 0.06868 D34 -2.68806 -0.00070 -0.00544 -0.00430 -0.00974 -2.69780 D35 -0.54640 0.00009 -0.00607 -0.00403 -0.01010 -0.55650 D36 1.52743 -0.00018 -0.00583 -0.00438 -0.01020 1.51723 D37 -1.48723 0.00016 0.00151 0.00068 0.00223 -1.48499 D38 2.85302 -0.00012 0.00149 0.00059 0.00203 2.85504 D39 0.71772 -0.00001 0.00133 0.00082 0.00215 0.71987 D40 -1.24442 -0.00013 -0.00342 -0.00251 -0.00592 -1.25034 D41 0.97429 0.00002 -0.00363 -0.00253 -0.00616 0.96813 D42 3.00689 -0.00005 -0.00325 -0.00240 -0.00566 3.00124 D43 1.12165 0.00006 0.00156 -0.00051 0.00103 1.12268 D44 3.13410 -0.00006 0.00178 -0.00034 0.00146 3.13556 D45 -1.03641 0.00003 0.00193 -0.00050 0.00143 -1.03498 D46 -2.41188 0.00052 0.00162 0.00230 0.00392 -2.40795 D47 -0.28194 -0.00008 0.00114 0.00235 0.00347 -0.27847 D48 1.79902 0.00005 0.00128 0.00245 0.00373 1.80275 D49 1.98709 0.00015 0.00030 -0.00274 -0.00244 1.98465 D50 -0.13636 0.00021 -0.00024 -0.00223 -0.00247 -0.13883 D51 -2.20893 0.00035 0.00022 -0.00229 -0.00208 -2.21101 D52 -1.39474 -0.00000 -0.00056 -0.00019 -0.00075 -1.39549 D53 2.77051 -0.00003 -0.00030 -0.00051 -0.00080 2.76971 D54 0.72932 -0.00001 -0.00052 -0.00045 -0.00097 0.72835 D55 1.82406 -0.00001 -0.00088 -0.00115 -0.00203 1.82203 D56 -0.29388 -0.00004 -0.00062 -0.00146 -0.00208 -0.29596 D57 -2.33507 -0.00002 -0.00084 -0.00140 -0.00224 -2.33732 D58 0.02385 -0.00002 -0.00091 -0.00051 -0.00142 0.02243 D59 -3.11635 -0.00001 -0.00046 -0.00013 -0.00058 -3.11693 D60 3.08828 -0.00001 -0.00058 0.00043 -0.00015 3.08813 D61 -0.05193 0.00000 -0.00013 0.00082 0.00069 -0.05124 D62 1.45238 -0.00001 -0.00056 -0.00019 -0.00075 1.45163 D63 -2.69702 -0.00001 -0.00021 -0.00021 -0.00042 -2.69744 D64 -0.65608 -0.00000 -0.00027 -0.00017 -0.00044 -0.65652 D65 -1.59260 0.00000 0.00247 0.00121 0.00368 -1.58892 D66 0.54119 0.00000 0.00283 0.00119 0.00402 0.54521 D67 2.58213 0.00001 0.00276 0.00123 0.00399 2.58612 D68 0.04224 -0.00000 -0.00007 0.00013 0.00007 0.04230 D69 -3.09026 -0.00000 -0.00092 0.00020 -0.00072 -3.09098 D70 3.08707 -0.00002 -0.00310 -0.00127 -0.00437 3.08270 D71 -0.04542 -0.00001 -0.00395 -0.00121 -0.00516 -0.05058 D72 0.04233 0.00000 0.00564 0.00159 0.00723 0.04956 D73 -3.10169 0.00003 0.00489 0.00150 0.00639 -3.09531 D74 3.11528 -0.00005 -0.00602 -0.00205 -0.00807 3.10721 D75 -0.02874 -0.00002 -0.00678 -0.00214 -0.00891 -0.03765 D76 2.86046 -0.00006 0.00018 0.00186 0.00206 2.86253 D77 0.80970 -0.00021 0.00001 0.00177 0.00176 0.81146 D78 -1.32855 0.00021 0.00036 0.00165 0.00201 -1.32654 D79 -0.40531 -0.00011 0.00059 0.00167 0.00228 -0.40304 D80 -2.45608 -0.00026 0.00042 0.00157 0.00197 -2.45410 D81 1.68886 0.00016 0.00077 0.00146 0.00223 1.69109 D82 -0.10094 0.00004 0.00077 -0.00039 0.00038 -0.10056 D83 3.05006 0.00003 0.00017 -0.00060 -0.00042 3.04964 D84 -3.13797 -0.00001 0.00041 -0.00025 0.00017 -3.13780 D85 0.01303 -0.00002 -0.00019 -0.00045 -0.00064 0.01239 D86 -3.05632 0.00017 -0.00016 0.00054 0.00038 -3.05594 D87 0.09577 0.00011 -0.00004 0.00032 0.00028 0.09605 D88 -0.01707 0.00002 0.00017 0.00036 0.00053 -0.01654 D89 3.13502 -0.00004 0.00029 0.00014 0.00043 3.13545 D90 3.13640 -0.00001 -0.00016 0.00024 0.00008 3.13648 D91 -0.00423 -0.00001 -0.00004 -0.00020 -0.00025 -0.00448 D92 0.01316 -0.00000 -0.00008 -0.00010 -0.00018 0.01298 D93 -3.13950 0.00005 -0.00021 0.00013 -0.00007 -3.13958 D94 3.13413 0.00003 -0.00126 0.00001 -0.00125 3.13288 D95 -0.00515 0.00001 -0.00054 0.00010 -0.00045 -0.00560 D96 0.00365 -0.00002 -0.00019 -0.00027 -0.00046 0.00319 D97 -3.13882 0.00004 0.00067 0.00034 0.00100 -3.13782 D98 -3.13600 -0.00002 -0.00103 -0.00023 -0.00126 -3.13726 D99 -0.00565 -0.00001 -0.00031 0.00001 -0.00030 -0.00595 D100 0.00170 0.00001 0.00061 0.00020 0.00082 0.00252 D101 -3.13901 -0.00004 -0.00025 -0.00040 -0.00065 -3.13966 D102 -0.67904 -0.00014 -0.00286 -0.00173 -0.00458 -0.68363 D103 -2.87132 -0.00033 -0.00265 -0.00151 -0.00415 -2.87548 D104 1.33637 -0.00016 -0.00290 -0.00175 -0.00464 1.33173 D105 1.40679 -0.00001 -0.00375 -0.00210 -0.00585 1.40094 D106 -0.78549 -0.00019 -0.00353 -0.00188 -0.00542 -0.79091 D107 -2.86098 -0.00003 -0.00378 -0.00212 -0.00591 -2.86689 D108 -2.73618 0.00002 -0.00318 -0.00196 -0.00515 -2.74132 D109 1.35473 -0.00017 -0.00297 -0.00174 -0.00471 1.35001 D110 -0.72076 -0.00000 -0.00322 -0.00198 -0.00520 -0.72597 D111 -2.90317 0.00046 -0.00418 -0.00141 -0.00559 -2.90876 D112 -0.87063 0.00004 -0.00342 -0.00133 -0.00475 -0.87538 D113 1.24116 0.00016 -0.00364 -0.00090 -0.00454 1.23662 D114 1.26652 0.00027 -0.00392 -0.00101 -0.00493 1.26159 D115 -2.98412 -0.00014 -0.00316 -0.00093 -0.00410 -2.98822 D116 -0.87233 -0.00002 -0.00338 -0.00051 -0.00389 -0.87622 D117 -0.85062 0.00026 -0.00369 -0.00116 -0.00485 -0.85546 D118 1.18193 -0.00015 -0.00293 -0.00108 -0.00401 1.17791 D119 -2.98947 -0.00003 -0.00315 -0.00065 -0.00380 -2.99327 D120 -0.94219 -0.00006 0.00116 -0.00014 0.00102 -0.94117 D121 -3.03955 -0.00005 0.00147 -0.00010 0.00137 -3.03819 D122 1.15569 -0.00006 0.00132 -0.00022 0.00110 1.15679 D123 1.08450 0.00005 0.00093 -0.00039 0.00054 1.08504 D124 -1.01286 0.00006 0.00124 -0.00035 0.00089 -1.01197 D125 -3.10081 0.00006 0.00109 -0.00046 0.00063 -3.10018 D126 -3.08006 -0.00001 0.00058 -0.00027 0.00031 -3.07975 D127 1.10576 0.00000 0.00089 -0.00023 0.00066 1.10642 D128 -0.98218 0.00000 0.00074 -0.00034 0.00039 -0.98179 D129 1.00686 -0.00008 -0.00172 0.00096 -0.00075 1.00611 D130 3.09670 -0.00007 -0.00192 0.00104 -0.00088 3.09582 D131 -1.10272 -0.00007 -0.00191 0.00120 -0.00071 -1.10343 D132 -0.98855 0.00005 -0.00220 0.00076 -0.00144 -0.98999 D133 1.10129 0.00005 -0.00241 0.00084 -0.00157 1.09972 D134 -3.09813 0.00006 -0.00239 0.00100 -0.00140 -3.09953 D135 -3.10875 0.00002 -0.00129 0.00085 -0.00044 -3.10919 D136 -1.01891 0.00002 -0.00150 0.00093 -0.00057 -1.01948 D137 1.06485 0.00003 -0.00148 0.00108 -0.00040 1.06445 D138 -0.69299 0.00002 0.00152 -0.00028 0.00125 -0.69174 D139 2.44722 -0.00000 0.00107 -0.00066 0.00041 2.44762 D140 1.53716 0.00004 0.00074 -0.00048 0.00026 1.53742 D141 -1.60582 0.00002 0.00029 -0.00086 -0.00058 -1.60640 D142 -2.68839 -0.00005 0.00099 -0.00036 0.00063 -2.68776 D143 0.45181 -0.00007 0.00054 -0.00074 -0.00021 0.45161 D144 3.08469 0.00000 0.00062 -0.00026 0.00036 3.08505 D145 0.97508 -0.00000 0.00031 -0.00030 0.00000 0.97508 D146 -1.10896 -0.00000 0.00033 -0.00029 0.00004 -1.10892 D147 -1.10824 0.00000 0.00061 -0.00021 0.00040 -1.10785 D148 3.06533 -0.00000 0.00030 -0.00025 0.00005 3.06538 D149 0.98129 0.00000 0.00032 -0.00024 0.00008 0.98137 D150 0.98578 0.00001 0.00058 -0.00011 0.00048 0.98626 D151 -1.12383 0.00000 0.00027 -0.00015 0.00012 -1.12370 D152 3.07532 0.00001 0.00030 -0.00014 0.00016 3.07548 D153 -2.98956 -0.00001 -0.00218 -0.00064 -0.00282 -2.99239 D154 -0.92372 0.00000 -0.00254 -0.00051 -0.00306 -0.92678 D155 1.12776 0.00001 -0.00227 -0.00038 -0.00265 1.12512 D156 -0.87700 -0.00001 -0.00253 -0.00028 -0.00281 -0.87981 D157 1.18884 0.00000 -0.00289 -0.00015 -0.00305 1.18580 D158 -3.04286 0.00001 -0.00262 -0.00002 -0.00263 -3.04549 D159 1.18618 -0.00001 -0.00225 -0.00039 -0.00264 1.18354 D160 -3.03116 0.00000 -0.00261 -0.00027 -0.00288 -3.03404 D161 -0.97967 0.00000 -0.00233 -0.00013 -0.00246 -0.98214 D162 1.01568 0.00106 0.00095 0.00137 0.00228 1.01796 D163 3.07192 0.00110 0.00120 0.00087 0.00210 3.07402 D164 -1.05967 0.00070 0.00127 0.00100 0.00228 -1.05739 D165 -1.09748 0.00014 0.00121 0.00115 0.00232 -1.09516 D166 0.95876 0.00018 0.00145 0.00065 0.00214 0.96090 D167 3.11035 -0.00023 0.00153 0.00079 0.00232 3.11267 D168 3.06771 0.00035 0.00125 0.00160 0.00280 3.07051 D169 -1.15924 0.00039 0.00149 0.00109 0.00262 -1.15661 D170 0.99236 -0.00002 0.00157 0.00123 0.00280 0.99516 D171 0.63820 0.00000 0.00721 0.00211 0.00932 0.64752 D172 -2.51243 0.00000 0.00806 0.00204 0.01010 -2.50233 D173 -1.44417 -0.00001 0.00785 0.00204 0.00989 -1.43428 D174 1.68839 -0.00001 0.00870 0.00197 0.01067 1.69906 D175 2.78247 -0.00001 0.00693 0.00169 0.00861 2.79108 D176 -0.36816 -0.00001 0.00778 0.00162 0.00940 -0.35877 D177 2.70814 -0.00022 -0.00142 -0.00137 -0.00278 2.70535 D178 0.57618 -0.00000 -0.00146 -0.00148 -0.00292 0.57326 D179 -1.37024 -0.00021 -0.00190 -0.00146 -0.00336 -1.37359 D180 -1.51409 0.00045 -0.00109 -0.00145 -0.00253 -1.51663 D181 2.63713 0.00067 -0.00113 -0.00155 -0.00267 2.63446 D182 0.69072 0.00046 -0.00157 -0.00153 -0.00310 0.68761 D183 0.61532 -0.00007 -0.00143 -0.00136 -0.00280 0.61252 D184 -1.51664 0.00015 -0.00147 -0.00147 -0.00294 -1.51958 D185 2.82013 -0.00006 -0.00191 -0.00145 -0.00337 2.81676 D186 -1.51131 0.00006 -0.00059 0.00121 0.00061 -1.51070 D187 0.49517 -0.00010 -0.00069 0.00122 0.00052 0.49570 D188 2.60672 0.00011 -0.00032 0.00128 0.00097 2.60768 D189 2.66436 -0.00035 -0.00063 0.00117 0.00053 2.66489 D190 -1.61234 -0.00051 -0.00074 0.00118 0.00044 -1.61190 D191 0.49921 -0.00029 -0.00037 0.00124 0.00088 0.50009 D192 0.52895 0.00008 -0.00100 0.00109 0.00010 0.52905 D193 2.53544 -0.00008 -0.00111 0.00110 0.00001 2.53545 D194 -1.63621 0.00013 -0.00073 0.00116 0.00045 -1.63575 D195 -0.76070 0.00003 0.00119 0.00007 0.00127 -0.75942 D196 -2.79722 0.00006 0.00145 0.00001 0.00145 -2.79577 D197 1.35176 -0.00005 0.00118 -0.00023 0.00094 1.35269 D198 1.40394 -0.00004 0.00103 0.00012 0.00114 1.40508 D199 -0.63259 -0.00001 0.00129 0.00005 0.00132 -0.63127 D200 -2.76680 -0.00012 0.00102 -0.00019 0.00081 -2.76599 D201 -2.92770 0.00004 0.00130 0.00023 0.00154 -2.92616 D202 1.31896 0.00007 0.00156 0.00016 0.00172 1.32068 D203 -0.81525 -0.00004 0.00129 -0.00008 0.00121 -0.81404 D204 0.00508 -0.00004 0.00163 -0.00028 0.00135 0.00643 D205 -3.13752 -0.00003 0.00152 0.00018 0.00169 -3.13582 D206 -3.13892 -0.00002 0.00089 -0.00038 0.00051 -3.13841 D207 0.00167 -0.00001 0.00077 0.00008 0.00085 0.00252 D208 -0.00577 0.00002 0.00015 0.00042 0.00056 -0.00521 D209 3.13660 0.00001 0.00024 0.00005 0.00029 3.13690 D210 -3.13823 0.00002 -0.00043 0.00022 -0.00022 -3.13844 D211 0.00415 0.00001 -0.00034 -0.00014 -0.00048 0.00367 Item Value Threshold Converged? Maximum Force 0.002144 0.002500 YES RMS Force 0.000293 0.001667 YES Maximum Displacement 0.041260 0.010000 NO RMS Displacement 0.009726 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H36N7O16P3S)] Deg. of freedom 246 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -12.182410 -1.767271 -1.857224 2 15 0 0.775785 4.078486 -0.652756 3 15 0 3.350043 3.137281 -0.954977 4 15 0 8.106196 -1.761598 0.299070 5 8 0 1.970742 3.094753 -0.051167 6 8 0 -0.418965 3.967818 0.365141 7 8 0 4.331600 2.127538 -0.222163 8 8 0 6.542164 -2.131743 0.297026 9 8 0 0.291326 3.298395 -1.963128 10 8 0 3.983808 4.554544 -0.612307 11 8 0 8.673669 -2.768978 1.416537 12 8 0 8.593880 -2.429953 -1.082619 13 8 0 -1.400530 0.568743 2.545078 14 8 0 4.555706 -3.565742 -0.862241 15 8 0 4.032016 -0.452486 0.871418 16 8 0 1.314560 5.449346 -0.843970 17 8 0 3.021506 2.823968 -2.374190 18 8 0 8.449100 -0.332193 0.481629 19 8 0 -3.544862 -0.696917 1.273720 20 8 0 -8.876352 -0.425689 1.397442 21 7 0 -4.915404 0.849399 2.195806 22 7 0 -8.306882 -1.216474 -0.657450 23 7 0 -2.263319 -2.991974 -0.056016 24 7 0 2.177073 -1.802061 0.513645 25 7 0 0.051391 -1.191717 0.913087 26 7 0 -0.597841 -4.390318 -0.869677 27 7 0 1.757988 -3.915871 -0.663888 28 6 0 -2.166306 2.287155 0.903177 29 6 0 -2.497654 1.329548 2.110463 30 6 0 -10.621666 -0.855636 -1.477870 31 6 0 -0.756534 2.828436 1.216623 32 6 0 -9.595511 -1.845855 -0.912754 33 6 0 -6.133204 0.065492 2.011467 34 6 0 4.844460 0.973522 -0.935030 35 6 0 -6.677370 0.133816 0.577020 36 6 0 -2.162390 1.551545 -0.449629 37 6 0 -3.180210 3.445574 0.867137 38 6 0 3.639582 -1.784418 0.609981 39 6 0 5.191294 -0.099855 0.088053 40 6 0 4.349777 -2.202549 -0.698354 41 6 0 5.657811 -1.408018 -0.578480 42 6 0 -3.692307 0.399811 1.818928 43 6 0 -8.053890 -0.524021 0.492770 44 6 0 -0.958457 -3.255685 -0.226437 45 6 0 1.379188 -2.796660 -0.020897 46 6 0 0.067076 -2.395954 0.234243 47 6 0 1.318296 -0.878639 1.067659 48 6 0 0.700436 -4.646142 -1.047242 49 1 0 -12.914088 -0.682904 -2.189485 50 1 0 1.087201 3.076236 -2.507141 51 1 0 3.276692 5.243279 -0.689897 52 1 0 8.765559 -2.313670 2.270089 53 1 0 9.435711 -2.041406 -1.374202 54 1 0 -1.177684 -0.131852 1.886814 55 1 0 3.655732 -3.967406 -0.921138 56 1 0 -4.977316 1.733230 2.680590 57 1 0 -7.610534 -1.219766 -1.389047 58 1 0 -2.926836 -3.679998 -0.380164 59 1 0 -2.594201 -2.169565 0.445276 60 1 0 -2.756664 1.972977 2.962840 61 1 0 -10.816803 -0.080988 -0.732780 62 1 0 -10.236953 -0.390381 -2.390594 63 1 0 -0.701896 3.216305 2.236809 64 1 0 -0.001751 2.053224 1.100855 65 1 0 -9.438266 -2.676798 -1.608268 66 1 0 -9.960832 -2.253725 0.033087 67 1 0 -6.893721 0.433748 2.702159 68 1 0 -5.912404 -0.972902 2.274782 69 1 0 4.102415 0.630075 -1.659953 70 1 0 5.751124 1.277665 -1.467751 71 1 0 -6.791601 1.185988 0.283250 72 1 0 -5.961251 -0.323676 -0.113573 73 1 0 -3.182591 4.010700 1.808341 74 1 0 -1.495582 0.683696 -0.432803 75 1 0 -1.827421 2.221574 -1.245875 76 1 0 -3.165299 1.196854 -0.707586 77 1 0 -2.936652 4.144856 0.062916 78 1 0 -4.193920 3.071205 0.687583 79 1 0 3.948377 -2.448338 1.427544 80 1 0 5.955420 0.284213 0.767527 81 1 0 3.781605 -1.759244 -1.534903 82 1 0 6.137428 -1.261895 -1.550831 83 1 0 1.693515 0.005235 1.561269 84 1 0 0.931181 -5.569691 -1.573374 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0818408 0.0209184 0.0178897 808 basis functions, 1584 primitive gaussians, 808 cartesian basis functions 200 alpha electrons 200 beta electrons nuclear repulsion energy 7640.8609103158 Hartrees. NAtoms= 84 NActive= 84 NUniq= 84 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) (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) (A) (A) (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= 9.98D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -3831.30202390 A.U. after 10 cycles Convg = 0.4883D-08 -V/T = 2.0071 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002317422 RMS 0.000244738 Step number 79 out of a maximum of 457 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 2.06D+00 RLast= 6.09D-02 DXMaxT set to 2.50D-01 Eigenvalues --- 0.00149 0.00237 0.00243 0.00266 0.00270 Eigenvalues --- 0.00285 0.00347 0.00424 0.00460 0.00622 Eigenvalues --- 0.00692 0.00735 0.00811 0.00917 0.01262 Eigenvalues --- 0.01282 0.01557 0.01713 0.01763 0.01902 Eigenvalues --- 0.01993 0.02095 0.02163 0.02178 0.02226 Eigenvalues --- 0.02333 0.02355 0.02452 0.02500 0.02525 Eigenvalues --- 0.02567 0.02678 0.02800 0.02857 0.02889 Eigenvalues --- 0.02991 0.03119 0.03190 0.03372 0.03440 Eigenvalues --- 0.03683 0.03853 0.04242 0.04428 0.04497 Eigenvalues --- 0.04512 0.04549 0.04614 0.04966 0.05024 Eigenvalues --- 0.05063 0.05151 0.05178 0.05283 0.05338 Eigenvalues --- 0.05341 0.05406 0.05438 0.05464 0.05479 Eigenvalues --- 0.05513 0.05555 0.05582 0.05615 0.05666 Eigenvalues --- 0.05687 0.05774 0.05805 0.05849 0.06048 Eigenvalues --- 0.06100 0.06540 0.06794 0.06899 0.07420 Eigenvalues --- 0.07628 0.08682 0.09198 0.09281 0.09711 Eigenvalues --- 0.09788 0.09886 0.10411 0.10912 0.11747 Eigenvalues --- 0.12099 0.12305 0.12904 0.12973 0.13013 Eigenvalues --- 0.13266 0.13562 0.13864 0.13883 0.14112 Eigenvalues --- 0.14291 0.14612 0.14978 0.15579 0.15696 Eigenvalues --- 0.15750 0.15833 0.15909 0.15954 0.15985 Eigenvalues --- 0.16001 0.16008 0.16019 0.16033 0.16062 Eigenvalues --- 0.16069 0.16107 0.16141 0.16188 0.16247 Eigenvalues --- 0.16340 0.16417 0.16675 0.17033 0.17332 Eigenvalues --- 0.17562 0.18036 0.18415 0.18559 0.19433 Eigenvalues --- 0.19976 0.20356 0.20884 0.21082 0.21453 Eigenvalues --- 0.21802 0.21943 0.21980 0.22066 0.22140 Eigenvalues --- 0.22408 0.22560 0.22922 0.23166 0.23542 Eigenvalues --- 0.23867 0.24263 0.24860 0.24903 0.25016 Eigenvalues --- 0.25089 0.25204 0.25329 0.25428 0.25816 Eigenvalues --- 0.26016 0.26290 0.26364 0.26424 0.26650 Eigenvalues --- 0.26950 0.27235 0.27512 0.27771 0.28021 Eigenvalues --- 0.28410 0.28790 0.29648 0.30586 0.32949 Eigenvalues --- 0.33870 0.33961 0.34071 0.34144 0.34152 Eigenvalues --- 0.34230 0.34238 0.34293 0.34308 0.34343 Eigenvalues --- 0.34442 0.34455 0.34489 0.34499 0.34535 Eigenvalues --- 0.34573 0.34607 0.34641 0.34677 0.34910 Eigenvalues --- 0.35168 0.35434 0.35939 0.36824 0.37091 Eigenvalues --- 0.38768 0.38820 0.39737 0.40194 0.41584 Eigenvalues --- 0.41922 0.43651 0.44023 0.44349 0.45565 Eigenvalues --- 0.46954 0.47702 0.48321 0.49746 0.50103 Eigenvalues --- 0.50684 0.51328 0.51612 0.52292 0.52572 Eigenvalues --- 0.53234 0.53894 0.55431 0.55873 0.56852 Eigenvalues --- 0.58784 0.60834 0.61098 0.61754 0.63771 Eigenvalues --- 0.64075 0.65773 0.66176 0.69418 0.70589 Eigenvalues --- 0.72901 0.75339 0.76671 0.77213 0.78266 Eigenvalues --- 0.80153 0.88092 0.92089 0.93775 0.94261 Eigenvalues --- 0.96521 0.96742 0.98672 0.99077 1.00457 Eigenvalues --- 1.01005 1.01419 1.03398 1.49174 2.71382 Eigenvalues --- 15.312451000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.145 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 0.84222 0.65794 -0.67964 0.06516 0.22232 DIIS coeff's: -0.05605 -0.05340 0.02954 -0.00204 0.00348 DIIS coeff's: 0.00801 -0.02312 -0.03816 0.03080 -0.01179 DIIS coeff's: 0.00180 -0.00860 0.01155 Cosine: 0.657 > 0.500 Length: 1.280 GDIIS step was calculated using 18 of the last 27 vectors. Iteration 1 RMS(Cart)= 0.00459417 RMS(Int)= 0.00000556 Iteration 2 RMS(Cart)= 0.00001414 RMS(Int)= 0.00000480 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000480 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.49007 0.00000 0.00000 0.00001 0.00001 3.49008 R2 2.55050 -0.00000 0.00003 -0.00003 -0.00000 2.55050 R3 3.13806 -0.00033 -0.00056 0.00024 -0.00032 3.13774 R4 2.97342 -0.00039 -0.00002 -0.00029 -0.00031 2.97311 R5 3.02375 0.00004 0.00003 0.00010 0.00013 3.02388 R6 2.80680 -0.00004 0.00015 -0.00005 0.00010 2.80690 R7 3.11728 -0.00010 0.00047 0.00003 0.00051 3.11778 R8 2.99988 -0.00010 0.00005 0.00004 0.00009 2.99997 R9 3.00444 0.00005 -0.00019 -0.00002 -0.00021 3.00423 R10 2.81580 0.00004 -0.00001 0.00000 -0.00001 2.81578 R11 3.03724 -0.00028 -0.00010 -0.00033 -0.00043 3.03681 R12 3.03863 -0.00015 -0.00002 -0.00015 -0.00017 3.03845 R13 3.04334 0.00007 0.00005 0.00010 0.00015 3.04349 R14 2.79916 0.00005 -0.00001 0.00003 0.00002 2.79918 R15 2.76260 0.00019 0.00011 0.00013 0.00024 2.76284 R16 2.74040 -0.00035 0.00007 -0.00023 -0.00017 2.74023 R17 2.72040 -0.00001 -0.00001 -0.00010 -0.00011 2.72028 R18 1.86951 0.00004 -0.00006 -0.00005 -0.00011 1.86940 R19 1.87110 -0.00016 0.00039 -0.00013 0.00026 1.87136 R20 1.83634 0.00001 -0.00003 -0.00000 -0.00003 1.83632 R21 1.83670 0.00001 -0.00002 -0.00000 -0.00003 1.83667 R22 2.65330 0.00013 -0.00013 0.00005 -0.00008 2.65321 R23 1.86481 -0.00004 -0.00007 0.00001 -0.00006 1.86475 R24 2.62363 -0.00000 0.00006 0.00002 0.00008 2.62371 R25 1.86572 0.00003 -0.00005 0.00004 -0.00001 1.86571 R26 2.67007 -0.00040 0.00001 0.00002 0.00003 2.67010 R27 2.72667 -0.00017 0.00000 0.00010 0.00011 2.72678 R28 2.33119 0.00013 -0.00003 -0.00003 -0.00006 2.33113 R29 2.31794 -0.00002 -0.00001 0.00001 -0.00000 2.31793 R30 2.75895 -0.00000 0.00003 -0.00001 0.00002 2.75898 R31 2.56344 0.00003 0.00003 0.00002 0.00005 2.56350 R32 1.90853 0.00000 -0.00002 -0.00003 -0.00004 1.90849 R33 2.75269 0.00000 -0.00003 -0.00001 -0.00005 2.75265 R34 2.58174 0.00005 0.00001 0.00003 0.00004 2.58179 R35 1.90867 0.00002 -0.00001 0.00002 0.00001 1.90867 R36 2.53622 0.00012 0.00006 0.00005 0.00011 2.53633 R37 1.90732 0.00001 -0.00005 0.00001 -0.00004 1.90728 R38 1.92449 -0.00000 -0.00013 -0.00003 -0.00016 1.92433 R39 2.76993 0.00017 0.00005 0.00009 0.00014 2.77007 R40 2.61274 0.00003 -0.00007 -0.00000 -0.00007 2.61267 R41 2.60285 0.00018 0.00008 -0.00001 0.00006 2.60291 R42 2.61252 -0.00010 -0.00009 0.00002 -0.00007 2.61244 R43 2.48336 -0.00008 0.00002 0.00004 0.00006 2.48342 R44 2.55721 -0.00002 -0.00008 -0.00003 -0.00011 2.55710 R45 2.52298 0.00009 0.00007 -0.00001 0.00007 2.52304 R46 2.54206 0.00001 0.00001 0.00004 0.00004 2.54210 R47 2.53440 0.00002 -0.00002 -0.00007 -0.00009 2.53431 R48 2.97855 0.00005 0.00013 -0.00014 -0.00001 2.97854 R49 2.91453 -0.00013 0.00012 -0.00018 -0.00006 2.91446 R50 2.90995 0.00001 0.00006 -0.00013 -0.00007 2.90987 R51 2.90995 -0.00003 -0.00010 -0.00000 -0.00010 2.90985 R52 2.91324 -0.00007 -0.00005 -0.00017 -0.00022 2.91302 R53 2.07666 0.00002 0.00003 -0.00000 0.00003 2.07669 R54 2.89867 0.00000 0.00001 0.00002 0.00002 2.89870 R55 2.06432 -0.00000 -0.00000 0.00000 0.00000 2.06432 R56 2.06796 -0.00000 -0.00001 0.00000 -0.00000 2.06796 R57 2.06509 0.00000 -0.00002 0.00003 0.00001 2.06509 R58 2.05629 -0.00001 -0.00000 -0.00003 -0.00003 2.05626 R59 2.06917 -0.00000 -0.00001 -0.00000 -0.00001 2.06916 R60 2.06528 0.00001 -0.00000 0.00001 0.00001 2.06529 R61 2.90208 -0.00008 0.00001 -0.00009 -0.00009 2.90199 R62 2.06236 0.00001 0.00001 -0.00002 -0.00001 2.06235 R63 2.06694 0.00001 -0.00002 0.00002 0.00000 2.06694 R64 2.87781 -0.00013 -0.00001 -0.00012 -0.00013 2.87767 R65 2.06500 0.00001 -0.00001 0.00000 -0.00000 2.06499 R66 2.06865 0.00001 -0.00003 0.00006 0.00003 2.06868 R67 2.88742 0.00001 -0.00008 0.00003 -0.00005 2.88737 R68 2.07562 0.00002 -0.00001 0.00002 0.00001 2.07563 R69 2.06927 0.00001 0.00001 -0.00001 -0.00001 2.06926 R70 2.06843 -0.00000 0.00000 -0.00001 -0.00001 2.06842 R71 2.06590 -0.00001 0.00004 -0.00004 -0.00000 2.06590 R72 2.06852 -0.00001 -0.00000 0.00001 0.00001 2.06852 R73 2.07460 0.00001 0.00001 0.00002 0.00003 2.07464 R74 2.06585 0.00001 -0.00002 0.00002 0.00000 2.06585 R75 2.07009 0.00001 -0.00001 0.00001 0.00000 2.07009 R76 2.92203 0.00015 0.00008 0.00004 0.00011 2.92214 R77 2.07401 0.00000 -0.00005 -0.00000 -0.00005 2.07397 R78 2.91116 0.00004 -0.00000 0.00000 0.00000 2.91116 R79 2.06411 -0.00001 0.00003 -0.00002 0.00001 2.06412 R80 2.90096 0.00036 -0.00020 0.00005 -0.00015 2.90081 R81 2.08655 0.00001 -0.00002 -0.00003 -0.00005 2.08650 R82 2.06737 0.00000 0.00000 0.00000 0.00000 2.06738 R83 2.67453 -0.00008 -0.00002 0.00007 0.00005 2.67458 R84 2.63703 0.00012 -0.00001 0.00001 -0.00001 2.63702 R85 2.04027 0.00000 -0.00001 -0.00003 -0.00003 2.04024 R86 2.05538 0.00001 -0.00003 0.00001 -0.00002 2.05535 A1 1.68315 -0.00000 -0.00000 0.00002 0.00002 1.68316 A2 1.84458 -0.00134 0.00011 -0.00062 -0.00051 1.84406 A3 1.79850 0.00020 0.00007 0.00037 0.00044 1.79894 A4 1.90961 0.00039 -0.00010 0.00002 -0.00008 1.90953 A5 1.83962 -0.00023 0.00007 -0.00010 -0.00004 1.83958 A6 2.00825 0.00089 -0.00013 0.00052 0.00039 2.00864 A7 2.04245 -0.00013 0.00002 -0.00024 -0.00023 2.04222 A8 1.82108 -0.00156 0.00011 -0.00033 -0.00022 1.82086 A9 1.81131 0.00074 -0.00014 0.00018 0.00004 1.81135 A10 1.90929 -0.00002 -0.00008 0.00010 0.00001 1.90931 A11 1.79368 0.00075 0.00014 0.00029 0.00043 1.79411 A12 2.02891 0.00006 -0.00012 -0.00013 -0.00025 2.02867 A13 2.07215 -0.00009 0.00010 -0.00012 -0.00001 2.07214 A14 1.77218 -0.00000 -0.00002 -0.00009 -0.00010 1.77208 A15 1.77013 -0.00002 0.00001 -0.00023 -0.00023 1.76990 A16 2.03495 0.00003 0.00004 0.00036 0.00040 2.03535 A17 1.80222 0.00003 0.00010 0.00031 0.00042 1.80264 A18 2.02330 -0.00002 -0.00011 -0.00020 -0.00031 2.02299 A19 2.02208 -0.00001 -0.00001 -0.00015 -0.00015 2.02192 A20 1.96918 0.00134 0.00035 -0.00048 -0.00013 1.96904 A21 2.22301 -0.00232 0.00007 0.00020 0.00027 2.22328 A22 2.09200 -0.00048 -0.00054 -0.00047 -0.00101 2.09099 A23 2.07464 0.00006 0.00026 0.00039 0.00065 2.07529 A24 1.89255 -0.00001 0.00025 0.00001 0.00026 1.89282 A25 1.89494 -0.00016 0.00029 -0.00075 -0.00046 1.89448 A26 1.92864 0.00001 -0.00006 -0.00012 -0.00018 1.92846 A27 1.93239 0.00000 0.00000 -0.00004 -0.00004 1.93235 A28 1.93336 0.00001 -0.00006 -0.00002 -0.00008 1.93327 A29 1.84553 -0.00000 -0.00012 0.00003 -0.00009 1.84544 A30 1.93165 0.00024 -0.00035 0.00041 0.00008 1.93173 A31 2.14011 0.00001 -0.00002 0.00001 -0.00001 2.14009 A32 2.07071 -0.00001 0.00003 0.00001 0.00004 2.07076 A33 2.06994 -0.00000 -0.00002 0.00005 0.00003 2.06997 A34 2.12983 -0.00001 -0.00000 0.00001 0.00000 2.12984 A35 2.07322 -0.00000 -0.00001 -0.00004 -0.00006 2.07316 A36 2.07580 0.00001 0.00003 -0.00004 -0.00002 2.07578 A37 2.05379 0.00002 0.00017 -0.00010 0.00002 2.05380 A38 2.13775 -0.00001 -0.00028 0.00005 -0.00028 2.13747 A39 2.08861 -0.00000 0.00021 -0.00004 0.00011 2.08872 A40 2.22669 0.00041 -0.00028 -0.00023 -0.00051 2.22619 A41 2.19888 -0.00032 0.00027 0.00017 0.00044 2.19932 A42 1.85249 -0.00009 -0.00006 0.00003 -0.00003 1.85245 A43 1.82796 -0.00006 -0.00005 0.00008 0.00002 1.82799 A44 2.07490 -0.00000 -0.00002 0.00001 -0.00000 2.07489 A45 1.94724 -0.00004 0.00003 0.00002 0.00004 1.94728 A46 1.82318 -0.00015 -0.00007 -0.00024 -0.00031 1.82287 A47 1.96407 -0.00002 -0.00000 -0.00011 -0.00011 1.96396 A48 1.91405 0.00012 -0.00007 0.00030 0.00023 1.91429 A49 1.92183 -0.00001 -0.00005 -0.00005 -0.00010 1.92174 A50 1.92047 0.00010 0.00009 -0.00006 0.00003 1.92050 A51 1.91823 -0.00004 0.00009 0.00014 0.00023 1.91846 A52 1.98454 -0.00007 -0.00039 -0.00026 -0.00065 1.98389 A53 1.91482 -0.00007 0.00013 0.00003 0.00016 1.91497 A54 1.83520 0.00003 0.00024 0.00005 0.00028 1.83549 A55 1.96542 0.00009 0.00020 0.00004 0.00024 1.96566 A56 1.86287 -0.00002 -0.00005 0.00000 -0.00005 1.86282 A57 1.89352 0.00003 -0.00011 0.00016 0.00005 1.89357 A58 1.89902 -0.00002 -0.00002 -0.00008 -0.00009 1.89892 A59 1.91684 0.00001 0.00002 0.00006 0.00007 1.91691 A60 1.91307 0.00001 0.00000 -0.00007 -0.00007 1.91300 A61 1.90286 0.00001 -0.00004 0.00008 0.00003 1.90290 A62 1.92469 -0.00000 0.00004 -0.00000 0.00004 1.92473 A63 1.90731 0.00000 0.00000 0.00002 0.00002 1.90733 A64 1.94575 0.00053 -0.00018 -0.00064 -0.00082 1.94493 A65 1.82924 -0.00009 -0.00020 0.00027 0.00007 1.82931 A66 1.91040 -0.00025 0.00012 0.00014 0.00026 1.91065 A67 1.93906 0.00011 0.00035 -0.00005 0.00030 1.93936 A68 1.94163 -0.00036 -0.00002 0.00005 0.00003 1.94166 A69 1.89389 0.00007 -0.00007 0.00026 0.00019 1.89408 A70 1.95784 0.00001 -0.00001 0.00011 0.00010 1.95795 A71 1.88828 -0.00000 0.00007 -0.00002 0.00005 1.88833 A72 1.88102 -0.00000 -0.00004 -0.00006 -0.00010 1.88093 A73 1.93045 -0.00001 0.00003 -0.00008 -0.00005 1.93041 A74 1.91362 0.00000 -0.00006 0.00003 -0.00003 1.91359 A75 1.89074 0.00000 -0.00000 0.00002 0.00002 1.89076 A76 1.97101 -0.00001 -0.00007 0.00000 -0.00007 1.97094 A77 1.89672 -0.00000 -0.00015 0.00012 -0.00003 1.89669 A78 1.88700 0.00000 0.00015 -0.00008 0.00007 1.88707 A79 1.90626 0.00002 0.00012 0.00011 0.00022 1.90648 A80 1.91626 0.00001 -0.00000 -0.00001 -0.00001 1.91625 A81 1.88458 -0.00002 -0.00005 -0.00015 -0.00020 1.88438 A82 1.88725 -0.00060 0.00050 0.00010 0.00060 1.88785 A83 1.91353 -0.00012 -0.00004 0.00014 0.00009 1.91363 A84 1.88708 0.00056 -0.00009 0.00017 0.00008 1.88717 A85 1.95930 -0.00011 -0.00010 -0.00004 -0.00014 1.95916 A86 1.91148 0.00036 -0.00016 -0.00018 -0.00034 1.91114 A87 1.90383 -0.00005 -0.00011 -0.00018 -0.00028 1.90355 A88 1.93004 0.00006 -0.00015 0.00015 0.00000 1.93004 A89 1.90635 0.00000 0.00007 -0.00003 0.00004 1.90640 A90 1.91640 -0.00000 -0.00004 -0.00007 -0.00012 1.91628 A91 1.87967 -0.00003 0.00012 0.00002 0.00014 1.87981 A92 1.95467 -0.00003 -0.00006 -0.00002 -0.00007 1.95460 A93 1.87503 -0.00000 0.00007 -0.00005 0.00002 1.87505 A94 1.94637 -0.00002 -0.00011 -0.00002 -0.00013 1.94623 A95 1.92608 0.00000 0.00005 0.00005 0.00009 1.92618 A96 1.93852 0.00001 0.00010 -0.00013 -0.00003 1.93849 A97 1.88649 0.00001 0.00000 0.00013 0.00014 1.88663 A98 1.88060 0.00000 -0.00003 0.00003 -0.00001 1.88059 A99 1.88356 -0.00000 -0.00000 -0.00005 -0.00005 1.88351 A100 1.94831 0.00002 -0.00002 0.00006 0.00004 1.94835 A101 1.93022 -0.00000 0.00003 0.00003 0.00006 1.93027 A102 1.93483 -0.00002 0.00005 -0.00004 0.00001 1.93484 A103 1.87749 -0.00001 0.00002 -0.00004 -0.00003 1.87746 A104 1.89066 -0.00000 -0.00002 -0.00004 -0.00006 1.89060 A105 1.87989 0.00001 -0.00005 0.00002 -0.00003 1.87986 A106 1.87615 -0.00037 0.00034 0.00024 0.00058 1.87673 A107 1.85866 -0.00013 0.00027 -0.00005 0.00022 1.85888 A108 1.93293 0.00012 -0.00015 -0.00014 -0.00030 1.93263 A109 1.98166 0.00048 -0.00025 0.00015 -0.00010 1.98157 A110 1.89907 -0.00004 -0.00021 -0.00015 -0.00035 1.89871 A111 1.91504 -0.00007 0.00001 -0.00005 -0.00004 1.91500 A112 1.93265 -0.00021 0.00026 0.00063 0.00088 1.93353 A113 1.84489 0.00006 0.00012 -0.00033 -0.00020 1.84470 A114 1.88627 -0.00011 -0.00023 -0.00007 -0.00031 1.88596 A115 1.95716 0.00000 0.00006 -0.00050 -0.00045 1.95672 A116 1.90647 0.00013 0.00002 0.00001 0.00003 1.90650 A117 1.93465 0.00012 -0.00023 0.00028 0.00004 1.93470 A118 2.01918 -0.00002 -0.00018 0.00003 -0.00015 2.01903 A119 1.97253 0.00006 -0.00006 0.00003 -0.00004 1.97250 A120 1.96178 0.00002 -0.00001 -0.00013 -0.00015 1.96163 A121 1.75720 0.00008 -0.00003 0.00020 0.00018 1.75738 A122 1.87145 -0.00003 0.00015 -0.00004 0.00011 1.87156 A123 1.86484 -0.00011 0.00017 -0.00007 0.00010 1.86494 A124 1.92816 0.00008 -0.00011 0.00008 -0.00004 1.92812 A125 1.88676 0.00013 0.00003 -0.00018 -0.00016 1.88660 A126 1.91598 -0.00006 0.00006 -0.00012 -0.00005 1.91593 A127 1.78775 -0.00026 -0.00025 0.00021 -0.00003 1.78772 A128 1.98657 0.00008 0.00011 0.00006 0.00017 1.98673 A129 1.95334 0.00002 0.00014 -0.00004 0.00009 1.95343 A130 2.12376 0.00003 0.00015 -0.00018 -0.00003 2.12372 A131 2.12601 -0.00007 0.00002 -0.00006 -0.00005 2.12596 A132 2.03342 0.00004 -0.00016 0.00025 0.00008 2.03350 A133 2.13816 0.00001 0.00004 -0.00006 -0.00002 2.13814 A134 2.12808 -0.00001 -0.00000 -0.00001 -0.00001 2.12808 A135 2.01691 0.00000 -0.00004 0.00007 0.00003 2.01694 A136 2.07625 0.00014 0.00007 -0.00003 0.00004 2.07629 A137 2.14576 -0.00011 -0.00013 0.00001 -0.00012 2.14564 A138 2.06117 -0.00003 0.00006 0.00001 0.00007 2.06125 A139 2.24058 0.00009 -0.00002 -0.00004 -0.00006 2.24051 A140 1.83938 -0.00005 0.00002 0.00003 0.00005 1.83944 A141 2.20319 -0.00004 -0.00000 0.00001 0.00000 2.20320 A142 2.31957 -0.00017 -0.00003 0.00012 0.00010 2.31967 A143 1.92898 0.00010 0.00005 -0.00007 -0.00002 1.92896 A144 2.03463 0.00007 -0.00003 -0.00005 -0.00008 2.03455 A145 1.97583 0.00009 0.00004 -0.00007 -0.00004 1.97579 A146 2.11304 0.00000 0.00003 0.00011 0.00014 2.11318 A147 2.19426 -0.00010 -0.00007 -0.00004 -0.00011 2.19415 A148 2.24521 0.00003 -0.00004 -0.00000 -0.00004 2.24518 A149 2.01898 -0.00002 0.00000 -0.00001 -0.00001 2.01898 A150 2.01899 -0.00002 0.00003 0.00001 0.00005 2.01903 D1 3.04084 0.00001 0.00062 0.00143 0.00204 3.04288 D2 0.95925 0.00001 0.00067 0.00135 0.00202 0.96127 D3 -1.13639 -0.00000 0.00066 0.00133 0.00199 -1.13440 D4 -3.09194 -0.00094 0.00030 0.00083 0.00113 -3.09081 D5 1.26474 -0.00029 0.00017 0.00102 0.00118 1.26592 D6 -0.92009 -0.00047 0.00016 0.00108 0.00124 -0.91886 D7 -0.50225 0.00041 0.00129 0.00339 0.00468 -0.49757 D8 1.39487 0.00002 0.00145 0.00352 0.00496 1.39983 D9 -2.61109 0.00033 0.00142 0.00350 0.00492 -2.60617 D10 -0.88664 -0.00069 0.00079 -0.00032 0.00047 -0.88618 D11 -2.81684 0.00078 0.00062 0.00025 0.00087 -2.81596 D12 1.20912 -0.00013 0.00073 -0.00018 0.00055 1.20967 D13 -3.12892 0.00058 -0.00171 -0.00038 -0.00209 -3.13100 D14 1.28128 0.00004 -0.00184 -0.00065 -0.00249 1.27879 D15 -0.94680 -0.00031 -0.00183 -0.00068 -0.00251 -0.94931 D16 2.09591 -0.00132 -0.00112 -0.00091 -0.00203 2.09388 D17 -2.30124 -0.00076 -0.00119 -0.00072 -0.00191 -2.30315 D18 -0.00799 -0.00019 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-0.00252 -0.00185 1.51538 D37 -1.48499 -0.00012 0.00011 -0.00005 0.00007 -1.48493 D38 2.85504 0.00007 0.00045 -0.00024 0.00020 2.85524 D39 0.71987 0.00000 0.00022 -0.00001 0.00021 0.72008 D40 -1.25034 -0.00006 -0.00189 -0.00163 -0.00352 -1.25387 D41 0.96813 -0.00005 -0.00183 -0.00176 -0.00359 0.96455 D42 3.00124 -0.00002 -0.00177 -0.00153 -0.00330 2.99794 D43 1.12268 -0.00006 0.00056 -0.00052 0.00004 1.12272 D44 3.13556 0.00007 0.00035 -0.00021 0.00014 3.13570 D45 -1.03498 -0.00002 0.00051 -0.00038 0.00013 -1.03485 D46 -2.40795 -0.00020 0.00118 0.00096 0.00214 -2.40581 D47 -0.27847 0.00009 0.00123 0.00125 0.00247 -0.27599 D48 1.80275 -0.00000 0.00131 0.00108 0.00239 1.80514 D49 1.98465 -0.00021 -0.00117 -0.00137 -0.00254 1.98211 D50 -0.13883 -0.00013 -0.00146 -0.00091 -0.00238 -0.14121 D51 -2.21101 -0.00025 -0.00114 -0.00103 -0.00217 -2.21319 D52 -1.39549 -0.00001 0.00036 0.00040 0.00076 -1.39473 D53 2.76971 -0.00003 0.00036 0.00018 0.00054 2.77025 D54 0.72835 -0.00000 0.00042 0.00033 0.00075 0.72910 D55 1.82203 -0.00002 0.00042 -0.00067 -0.00025 1.82178 D56 -0.29596 -0.00004 0.00042 -0.00090 -0.00047 -0.29643 D57 -2.33732 -0.00002 0.00048 -0.00074 -0.00026 -2.33757 D58 0.02243 -0.00000 -0.00003 -0.00071 -0.00075 0.02168 D59 -3.11693 -0.00001 -0.00009 -0.00059 -0.00068 -3.11762 D60 3.08813 0.00001 -0.00009 0.00036 0.00026 3.08839 D61 -0.05124 0.00000 -0.00015 0.00048 0.00033 -0.05091 D62 1.45163 -0.00000 0.00035 0.00008 0.00042 1.45205 D63 -2.69744 -0.00001 0.00043 0.00003 0.00046 -2.69698 D64 -0.65652 -0.00001 0.00044 0.00001 0.00046 -0.65606 D65 -1.58892 0.00000 0.00027 0.00097 0.00124 -1.58768 D66 0.54521 -0.00000 0.00035 0.00092 0.00128 0.54648 D67 2.58612 -0.00000 0.00037 0.00091 0.00127 2.58740 D68 0.04230 0.00003 0.00002 0.00026 0.00028 0.04258 D69 -3.09098 0.00002 -0.00047 0.00067 0.00020 -3.09078 D70 3.08270 0.00002 0.00009 -0.00063 -0.00054 3.08216 D71 -0.05058 0.00001 -0.00040 -0.00022 -0.00062 -0.05120 D72 0.04956 -0.00000 0.00079 0.00100 0.00179 0.05135 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0.00002 -0.00001 0.00046 0.00045 -0.00403 D92 0.01298 0.00002 0.00005 0.00018 0.00023 0.01321 D93 -3.13958 -0.00004 -0.00016 -0.00054 -0.00070 -3.14028 D94 3.13288 -0.00003 -0.00056 -0.00009 -0.00064 3.13224 D95 -0.00560 -0.00002 -0.00015 -0.00028 -0.00044 -0.00603 D96 0.00319 0.00000 0.00020 -0.00029 -0.00009 0.00310 D97 -3.13782 -0.00001 -0.00002 0.00022 0.00020 -3.13762 D98 -3.13726 0.00005 0.00010 0.00052 0.00062 -3.13664 D99 -0.00595 -0.00000 -0.00021 0.00006 -0.00015 -0.00610 D100 0.00252 0.00001 -0.00002 0.00040 0.00038 0.00290 D101 -3.13966 0.00002 0.00021 -0.00011 0.00009 -3.13956 D102 -0.68363 0.00009 -0.00005 -0.00099 -0.00104 -0.68467 D103 -2.87548 0.00017 -0.00007 -0.00084 -0.00091 -2.87639 D104 1.33173 0.00009 -0.00001 -0.00107 -0.00108 1.33065 D105 1.40094 -0.00001 -0.00015 -0.00125 -0.00140 1.39953 D106 -0.79091 0.00006 -0.00017 -0.00111 -0.00128 -0.79219 D107 -2.86689 -0.00002 -0.00011 -0.00133 -0.00144 -2.86833 D108 -2.74132 -0.00000 -0.00009 -0.00093 -0.00102 -2.74234 D109 1.35001 0.00008 -0.00011 -0.00078 -0.00089 1.34912 D110 -0.72597 -0.00001 -0.00005 -0.00101 -0.00105 -0.72702 D111 -2.90876 -0.00031 -0.00053 -0.00101 -0.00153 -2.91029 D112 -0.87538 -0.00002 -0.00067 -0.00110 -0.00177 -0.87715 D113 1.23662 -0.00010 -0.00054 -0.00076 -0.00130 1.23531 D114 1.26159 -0.00019 -0.00046 -0.00071 -0.00118 1.26041 D115 -2.98822 0.00009 -0.00061 -0.00080 -0.00141 -2.98963 D116 -0.87622 0.00001 -0.00048 -0.00047 -0.00095 -0.87717 D117 -0.85546 -0.00020 -0.00060 -0.00082 -0.00142 -0.85688 D118 1.17791 0.00009 -0.00074 -0.00091 -0.00165 1.17626 D119 -2.99327 0.00001 -0.00062 -0.00057 -0.00119 -2.99446 D120 -0.94117 0.00011 0.00113 -0.00123 -0.00010 -0.94127 D121 -3.03819 0.00010 0.00117 -0.00142 -0.00025 -3.03843 D122 1.15679 0.00010 0.00108 -0.00130 -0.00022 1.15657 D123 1.08504 -0.00009 0.00102 -0.00163 -0.00061 1.08443 D124 -1.01197 -0.00010 0.00105 -0.00181 -0.00076 -1.01273 D125 -3.10018 -0.00010 0.00096 -0.00170 -0.00073 -3.10091 D126 -3.07975 -0.00000 0.00116 -0.00165 -0.00049 -3.08024 D127 1.10642 -0.00001 0.00120 -0.00183 -0.00064 1.10579 D128 -0.98179 -0.00001 0.00111 -0.00171 -0.00061 -0.98240 D129 1.00611 -0.00003 -0.00055 -0.00010 -0.00065 1.00546 D130 3.09582 -0.00002 -0.00052 -0.00010 -0.00062 3.09520 D131 -1.10343 -0.00002 -0.00054 -0.00007 -0.00061 -1.10405 D132 -0.98999 0.00002 -0.00048 0.00005 -0.00043 -0.99042 D133 1.09972 0.00003 -0.00045 0.00006 -0.00039 1.09933 D134 -3.09953 0.00003 -0.00047 0.00009 -0.00039 -3.09992 D135 -3.10919 -0.00001 -0.00054 0.00006 -0.00047 -3.10967 D136 -1.01948 -0.00000 -0.00051 0.00007 -0.00044 -1.01992 D137 1.06445 0.00000 -0.00053 0.00010 -0.00043 1.06401 D138 -0.69174 0.00004 0.00070 0.00035 0.00105 -0.69069 D139 2.44762 0.00004 0.00076 0.00023 0.00099 2.44861 D140 1.53742 -0.00004 0.00043 0.00006 0.00050 1.53792 D141 -1.60640 -0.00004 0.00049 -0.00006 0.00043 -1.60597 D142 -2.68776 0.00001 0.00041 0.00019 0.00061 -2.68715 D143 0.45161 0.00002 0.00047 0.00007 0.00054 0.45215 D144 3.08505 -0.00000 0.00056 0.00000 0.00056 3.08561 D145 0.97508 -0.00000 0.00046 0.00001 0.00047 0.97555 D146 -1.10892 0.00000 0.00047 0.00002 0.00049 -1.10843 D147 -1.10785 -0.00000 0.00054 0.00007 0.00061 -1.10723 D148 3.06538 0.00000 0.00044 0.00008 0.00052 3.06589 D149 0.98137 0.00000 0.00046 0.00008 0.00054 0.98191 D150 0.98626 0.00000 0.00054 0.00014 0.00069 0.98695 D151 -1.12370 0.00001 0.00044 0.00015 0.00059 -1.12311 D152 3.07548 0.00001 0.00046 0.00016 0.00061 3.07609 D153 -2.99239 0.00000 -0.00040 0.00026 -0.00015 -2.99253 D154 -0.92678 0.00000 -0.00030 0.00035 0.00005 -0.92673 D155 1.12512 0.00000 -0.00020 0.00023 0.00003 1.12515 D156 -0.87981 0.00000 -0.00055 0.00049 -0.00007 -0.87987 D157 1.18580 0.00001 -0.00045 0.00058 0.00013 1.18592 D158 -3.04549 0.00000 -0.00035 0.00046 0.00011 -3.04538 D159 1.18354 0.00000 -0.00055 0.00037 -0.00018 1.18336 D160 -3.03404 0.00000 -0.00045 0.00046 0.00001 -3.03402 D161 -0.98214 0.00000 -0.00035 0.00034 -0.00001 -0.98214 D162 1.01796 -0.00069 0.00035 0.00086 0.00121 1.01917 D163 3.07402 -0.00075 0.00071 0.00054 0.00126 3.07528 D164 -1.05739 -0.00051 0.00047 0.00056 0.00103 -1.05636 D165 -1.09516 -0.00006 0.00013 0.00065 0.00077 -1.09439 D166 0.96090 -0.00012 0.00049 0.00033 0.00082 0.96172 D167 3.11267 0.00012 0.00025 0.00035 0.00059 3.11327 D168 3.07051 -0.00016 0.00044 0.00102 0.00146 3.07197 D169 -1.15661 -0.00023 0.00080 0.00070 0.00151 -1.15511 D170 0.99516 0.00002 0.00056 0.00072 0.00128 0.99644 D171 0.64752 -0.00002 -0.00067 -0.00021 -0.00087 0.64665 D172 -2.50233 -0.00001 -0.00018 -0.00062 -0.00079 -2.50312 D173 -1.43428 -0.00004 -0.00074 -0.00027 -0.00101 -1.43529 D174 1.69906 -0.00003 -0.00025 -0.00068 -0.00093 1.69813 D175 2.79108 -0.00000 -0.00087 -0.00021 -0.00108 2.79000 D176 -0.35877 0.00000 -0.00038 -0.00062 -0.00100 -0.35976 D177 2.70535 0.00008 -0.00061 -0.00088 -0.00148 2.70387 D178 0.57326 -0.00003 -0.00042 -0.00106 -0.00148 0.57178 D179 -1.37359 0.00007 -0.00064 -0.00106 -0.00170 -1.37529 D180 -1.51663 -0.00019 -0.00015 -0.00053 -0.00068 -1.51730 D181 2.63446 -0.00030 0.00004 -0.00072 -0.00067 2.63379 D182 0.68761 -0.00020 -0.00018 -0.00071 -0.00089 0.68672 D183 0.61252 0.00005 -0.00059 -0.00065 -0.00123 0.61128 D184 -1.51958 -0.00007 -0.00040 -0.00083 -0.00123 -1.52081 D185 2.81676 0.00004 -0.00062 -0.00083 -0.00145 2.81531 D186 -1.51070 -0.00002 0.00125 0.00030 0.00155 -1.50915 D187 0.49570 0.00004 0.00110 0.00023 0.00134 0.49703 D188 2.60768 -0.00007 0.00117 0.00035 0.00152 2.60920 D189 2.66489 0.00020 0.00082 0.00003 0.00085 2.66574 D190 -1.61190 0.00026 0.00068 -0.00004 0.00064 -1.61126 D191 0.50009 0.00015 0.00074 0.00008 0.00082 0.50091 D192 0.52905 -0.00005 0.00092 0.00017 0.00109 0.53014 D193 2.53545 0.00001 0.00077 0.00010 0.00088 2.53633 D194 -1.63575 -0.00010 0.00084 0.00023 0.00107 -1.63469 D195 -0.75942 -0.00001 -0.00026 0.00028 0.00001 -0.75941 D196 -2.79577 -0.00003 -0.00003 0.00017 0.00013 -2.79564 D197 1.35269 0.00002 -0.00008 -0.00002 -0.00010 1.35260 D198 1.40508 0.00004 -0.00053 0.00046 -0.00007 1.40501 D199 -0.63127 0.00002 -0.00030 0.00035 0.00005 -0.63122 D200 -2.76599 0.00007 -0.00035 0.00017 -0.00018 -2.76617 D201 -2.92616 -0.00000 -0.00033 0.00048 0.00015 -2.92600 D202 1.32068 -0.00002 -0.00010 0.00037 0.00027 1.32095 D203 -0.81404 0.00003 -0.00014 0.00019 0.00004 -0.81400 D204 0.00643 0.00003 0.00040 0.00039 0.00080 0.00723 D205 -3.13582 0.00003 0.00037 0.00045 0.00083 -3.13500 D206 -3.13841 0.00002 -0.00002 0.00060 0.00058 -3.13783 D207 0.00252 0.00002 -0.00005 0.00066 0.00061 0.00313 D208 -0.00521 -0.00005 -0.00003 -0.00090 -0.00093 -0.00614 D209 3.13690 -0.00005 -0.00001 -0.00095 -0.00095 3.13595 D210 -3.13844 -0.00001 0.00023 -0.00053 -0.00030 -3.13874 D211 0.00367 -0.00001 0.00025 -0.00057 -0.00032 0.00334 Item Value Threshold Converged? Maximum Force 0.002317 0.002500 YES RMS Force 0.000245 0.001667 YES Maximum Displacement 0.020726 0.010000 NO RMS Displacement 0.004602 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H36N7O16P3S)] Deg. of freedom 246 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -12.174712 -1.771523 -1.859602 2 15 0 0.776540 4.081524 -0.654151 3 15 0 3.349569 3.136825 -0.955571 4 15 0 8.102545 -1.765411 0.297111 5 8 0 1.969056 3.094792 -0.053098 6 8 0 -0.418343 3.971796 0.363443 7 8 0 4.329660 2.126439 -0.221581 8 8 0 6.538439 -2.134263 0.295428 9 8 0 0.290504 3.304223 -1.965680 10 8 0 3.983300 4.553901 -0.612569 11 8 0 8.670156 -2.776900 1.410656 12 8 0 8.587887 -2.429293 -1.087650 13 8 0 -1.396999 0.574684 2.546153 14 8 0 4.550704 -3.567158 -0.862272 15 8 0 4.030706 -0.455076 0.874363 16 8 0 1.318421 5.451431 -0.843824 17 8 0 3.022520 2.823279 -2.375069 18 8 0 8.447346 -0.337048 0.484274 19 8 0 -3.540472 -0.694069 1.277197 20 8 0 -8.871550 -0.426414 1.396412 21 7 0 -4.912413 0.852525 2.196674 22 7 0 -8.300251 -1.217960 -0.657686 23 7 0 -2.267353 -2.989907 -0.054168 24 7 0 2.173687 -1.802596 0.515916 25 7 0 0.048352 -1.192054 0.917039 26 7 0 -0.602568 -4.389277 -0.867571 27 7 0 1.753466 -3.916003 -0.661834 28 6 0 -2.163984 2.290876 0.903356 29 6 0 -2.494965 1.334118 2.111409 30 6 0 -10.614471 -0.858838 -1.480678 31 6 0 -0.755194 2.834104 1.217684 32 6 0 -9.588393 -1.848035 -0.913602 33 6 0 -6.129698 0.067824 2.012216 34 6 0 4.839949 0.971271 -0.934243 35 6 0 -6.672399 0.134012 0.577164 36 6 0 -2.157595 1.553608 -0.448493 37 6 0 -3.179185 3.448015 0.865050 38 6 0 3.636343 -1.786152 0.611382 39 6 0 5.188204 -0.101835 0.088537 40 6 0 4.345315 -2.203908 -0.697807 41 6 0 5.653655 -1.409873 -0.578993 42 6 0 -3.688844 0.403293 1.820802 43 6 0 -8.048437 -0.524690 0.492329 44 6 0 -0.962575 -3.254664 -0.224079 45 6 0 1.375254 -2.796917 -0.018233 46 6 0 0.063363 -2.395741 0.237284 47 6 0 1.315442 -0.879448 1.071297 48 6 0 0.695609 -4.645711 -1.045247 49 1 0 -12.905786 -0.688156 -2.196416 50 1 0 1.085806 3.080422 -2.509750 51 1 0 3.275642 5.242348 -0.689488 52 1 0 8.767064 -2.323270 2.264530 53 1 0 9.429603 -2.040333 -1.378967 54 1 0 -1.175799 -0.128157 1.889776 55 1 0 3.650529 -3.968447 -0.920526 56 1 0 -4.975178 1.737078 2.679984 57 1 0 -7.603627 -1.220801 -1.389028 58 1 0 -2.931252 -3.677929 -0.377469 59 1 0 -2.597480 -2.167547 0.447529 60 1 0 -2.754385 1.978185 2.963199 61 1 0 -10.810203 -0.083158 -0.736817 62 1 0 -10.229438 -0.394829 -2.393899 63 1 0 -0.702209 3.224701 2.236919 64 1 0 0.000476 2.059371 1.104675 65 1 0 -9.430235 -2.679635 -1.608115 66 1 0 -9.954407 -2.255041 0.032348 67 1 0 -6.890957 0.436556 2.701828 68 1 0 -5.908768 -0.970134 2.277137 69 1 0 4.096249 0.627818 -1.657464 70 1 0 5.745811 1.273935 -1.469199 71 1 0 -6.786741 1.185736 0.281818 72 1 0 -5.955312 -0.324142 -0.111980 73 1 0 -3.183554 4.013898 1.805813 74 1 0 -1.489308 0.686943 -0.429841 75 1 0 -1.823188 2.223176 -1.245361 76 1 0 -3.159663 1.196809 -0.706829 77 1 0 -2.935441 4.146990 0.060616 78 1 0 -4.192213 3.072306 0.684451 79 1 0 3.944762 -2.451280 1.428070 80 1 0 5.953478 0.282257 0.766709 81 1 0 3.776469 -1.760367 -1.533740 82 1 0 6.132498 -1.263668 -1.551714 83 1 0 1.691005 0.004263 1.564899 84 1 0 0.925859 -5.569147 -1.571768 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0817536 0.0209414 0.0179039 808 basis functions, 1584 primitive gaussians, 808 cartesian basis functions 200 alpha electrons 200 beta electrons nuclear repulsion energy 7641.6908519251 Hartrees. NAtoms= 84 NActive= 84 NUniq= 84 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) (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) (A) (A) (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= 9.98D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -3831.30202936 A.U. after 9 cycles Convg = 0.6961D-08 -V/T = 2.0071 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001267877 RMS 0.000150485 Step number 80 out of a maximum of 457 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.38D+00 RLast= 2.04D-02 DXMaxT set to 2.50D-01 Eigenvalues --- 0.00132 0.00213 0.00238 0.00267 0.00270 Eigenvalues --- 0.00290 0.00346 0.00418 0.00460 0.00614 Eigenvalues --- 0.00709 0.00732 0.00862 0.00885 0.01246 Eigenvalues --- 0.01263 0.01443 0.01653 0.01756 0.01863 Eigenvalues --- 0.01978 0.02081 0.02147 0.02173 0.02226 Eigenvalues --- 0.02332 0.02358 0.02423 0.02471 0.02538 Eigenvalues --- 0.02567 0.02652 0.02810 0.02876 0.02883 Eigenvalues --- 0.02941 0.03111 0.03209 0.03395 0.03488 Eigenvalues --- 0.03659 0.03768 0.04247 0.04427 0.04497 Eigenvalues --- 0.04499 0.04547 0.04574 0.04764 0.04986 Eigenvalues --- 0.05063 0.05170 0.05187 0.05297 0.05324 Eigenvalues --- 0.05340 0.05392 0.05437 0.05458 0.05479 Eigenvalues --- 0.05513 0.05561 0.05572 0.05590 0.05666 Eigenvalues --- 0.05691 0.05774 0.05803 0.05840 0.06063 Eigenvalues --- 0.06103 0.06528 0.06800 0.06927 0.07417 Eigenvalues --- 0.07624 0.08662 0.09218 0.09269 0.09696 Eigenvalues --- 0.09788 0.09897 0.10371 0.10912 0.11742 Eigenvalues --- 0.12114 0.12301 0.12878 0.12971 0.13001 Eigenvalues --- 0.13269 0.13562 0.13876 0.13978 0.14119 Eigenvalues --- 0.14292 0.14644 0.14989 0.15575 0.15612 Eigenvalues --- 0.15739 0.15833 0.15892 0.15959 0.15976 Eigenvalues --- 0.16001 0.16009 0.16019 0.16031 0.16034 Eigenvalues --- 0.16077 0.16100 0.16131 0.16173 0.16199 Eigenvalues --- 0.16419 0.16481 0.16719 0.17108 0.17368 Eigenvalues --- 0.17514 0.18004 0.18363 0.18601 0.19449 Eigenvalues --- 0.20063 0.20548 0.21034 0.21061 0.21442 Eigenvalues --- 0.21797 0.21873 0.22017 0.22052 0.22112 Eigenvalues --- 0.22381 0.22589 0.22903 0.23102 0.23646 Eigenvalues --- 0.23790 0.24275 0.24853 0.24902 0.25024 Eigenvalues --- 0.25060 0.25172 0.25323 0.25503 0.25766 Eigenvalues --- 0.26001 0.26071 0.26355 0.26428 0.26538 Eigenvalues --- 0.26689 0.27062 0.27403 0.27768 0.27916 Eigenvalues --- 0.28075 0.29191 0.29387 0.30588 0.32729 Eigenvalues --- 0.33871 0.33964 0.34073 0.34149 0.34155 Eigenvalues --- 0.34229 0.34231 0.34292 0.34305 0.34341 Eigenvalues --- 0.34442 0.34454 0.34489 0.34506 0.34539 Eigenvalues --- 0.34575 0.34610 0.34641 0.34677 0.34914 Eigenvalues --- 0.35133 0.35393 0.35939 0.36701 0.37203 Eigenvalues --- 0.38620 0.38878 0.39728 0.40173 0.41608 Eigenvalues --- 0.41938 0.43658 0.44032 0.44355 0.45566 Eigenvalues --- 0.46910 0.47738 0.48308 0.49696 0.50034 Eigenvalues --- 0.50728 0.51424 0.51618 0.52244 0.52900 Eigenvalues --- 0.53372 0.54103 0.55442 0.55843 0.57175 Eigenvalues --- 0.59169 0.61091 0.61213 0.62083 0.63965 Eigenvalues --- 0.64806 0.66116 0.68541 0.69961 0.70647 Eigenvalues --- 0.74075 0.76637 0.77082 0.77710 0.78493 Eigenvalues --- 0.80531 0.87139 0.92150 0.93911 0.94653 Eigenvalues --- 0.96301 0.96799 0.98569 0.99091 1.00430 Eigenvalues --- 1.01045 1.01545 1.03312 1.50239 2.73687 Eigenvalues --- 14.059201000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.313 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.64910 -0.16014 -0.49468 -0.44293 0.24222 DIIS coeff's: 0.37350 -0.04179 -0.08576 -0.08641 0.06522 DIIS coeff's: -0.03713 0.04294 -0.03993 0.02850 -0.00448 DIIS coeff's: 0.00287 -0.00555 -0.01285 0.00731 Cosine: 0.685 > 0.500 Length: 1.320 GDIIS step was calculated using 19 of the last 28 vectors. Iteration 1 RMS(Cart)= 0.00576293 RMS(Int)= 0.00001293 Iteration 2 RMS(Cart)= 0.00001942 RMS(Int)= 0.00000576 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000576 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.49008 0.00000 0.00001 0.00001 0.00002 3.49010 R2 2.55050 -0.00000 0.00006 -0.00007 -0.00001 2.55048 R3 3.13774 -0.00022 -0.00030 0.00023 -0.00007 3.13767 R4 2.97311 -0.00019 -0.00031 -0.00018 -0.00049 2.97262 R5 3.02388 0.00002 0.00022 0.00002 0.00024 3.02412 R6 2.80690 -0.00003 0.00007 0.00003 0.00010 2.80700 R7 3.11778 -0.00005 0.00038 0.00012 0.00050 3.11828 R8 2.99997 0.00004 0.00014 0.00025 0.00039 3.00036 R9 3.00423 0.00007 -0.00018 0.00003 -0.00014 3.00409 R10 2.81578 0.00002 -0.00001 -0.00002 -0.00003 2.81576 R11 3.03681 -0.00019 -0.00050 -0.00024 -0.00074 3.03607 R12 3.03845 -0.00009 -0.00018 -0.00008 -0.00026 3.03819 R13 3.04349 0.00006 0.00022 0.00013 0.00035 3.04384 R14 2.79918 0.00004 0.00001 0.00004 0.00005 2.79923 R15 2.76284 0.00018 0.00051 0.00014 0.00065 2.76349 R16 2.74023 -0.00020 -0.00034 -0.00003 -0.00036 2.73987 R17 2.72028 0.00000 -0.00010 -0.00008 -0.00019 2.72010 R18 1.86940 0.00003 -0.00025 0.00005 -0.00020 1.86920 R19 1.87136 -0.00015 0.00030 -0.00013 0.00017 1.87153 R20 1.83632 0.00002 -0.00004 0.00004 -0.00000 1.83631 R21 1.83667 0.00002 -0.00004 0.00004 -0.00000 1.83667 R22 2.65321 0.00014 -0.00015 0.00022 0.00007 2.65328 R23 1.86475 0.00005 -0.00015 0.00015 -0.00000 1.86475 R24 2.62371 -0.00003 0.00018 -0.00015 0.00004 2.62375 R25 1.86571 0.00003 -0.00003 0.00007 0.00004 1.86574 R26 2.67010 -0.00034 -0.00016 0.00005 -0.00010 2.67000 R27 2.72678 -0.00019 0.00012 -0.00013 -0.00002 2.72676 R28 2.33113 0.00012 -0.00010 0.00005 -0.00004 2.33109 R29 2.31793 -0.00003 -0.00002 -0.00001 -0.00003 2.31790 R30 2.75898 -0.00001 0.00005 -0.00000 0.00005 2.75902 R31 2.56350 0.00000 0.00016 -0.00006 0.00010 2.56359 R32 1.90849 0.00003 -0.00006 0.00004 -0.00002 1.90848 R33 2.75265 0.00001 -0.00007 0.00006 -0.00001 2.75264 R34 2.58179 0.00004 0.00008 0.00002 0.00010 2.58189 R35 1.90867 0.00002 0.00001 0.00003 0.00004 1.90872 R36 2.53633 0.00003 0.00020 -0.00005 0.00015 2.53647 R37 1.90728 0.00003 -0.00005 0.00005 -0.00001 1.90727 R38 1.92433 0.00006 -0.00035 0.00016 -0.00018 1.92415 R39 2.77007 0.00006 0.00014 0.00015 0.00028 2.77036 R40 2.61267 0.00005 -0.00014 0.00008 -0.00006 2.61261 R41 2.60291 0.00009 0.00010 -0.00000 0.00009 2.60300 R42 2.61244 -0.00005 -0.00013 -0.00001 -0.00014 2.61231 R43 2.48342 -0.00011 0.00011 -0.00005 0.00006 2.48347 R44 2.55710 0.00001 -0.00018 0.00002 -0.00016 2.55694 R45 2.52304 0.00005 0.00013 -0.00003 0.00010 2.52314 R46 2.54210 0.00001 0.00005 0.00005 0.00010 2.54220 R47 2.53431 0.00004 -0.00007 -0.00003 -0.00010 2.53421 R48 2.97854 0.00010 0.00014 -0.00007 0.00008 2.97861 R49 2.91446 -0.00001 0.00012 -0.00016 -0.00004 2.91442 R50 2.90987 0.00001 0.00004 -0.00014 -0.00011 2.90977 R51 2.90985 -0.00002 -0.00017 0.00004 -0.00014 2.90972 R52 2.91302 -0.00004 -0.00030 -0.00007 -0.00037 2.91264 R53 2.07669 0.00002 0.00008 0.00002 0.00010 2.07679 R54 2.89870 -0.00000 0.00005 -0.00004 0.00001 2.89870 R55 2.06432 -0.00000 -0.00000 0.00000 0.00000 2.06432 R56 2.06796 -0.00000 -0.00002 0.00002 -0.00000 2.06796 R57 2.06509 -0.00000 -0.00003 0.00001 -0.00002 2.06507 R58 2.05626 -0.00003 -0.00008 -0.00004 -0.00012 2.05614 R59 2.06916 -0.00000 -0.00002 0.00001 -0.00001 2.06915 R60 2.06529 0.00000 0.00002 -0.00000 0.00002 2.06531 R61 2.90199 -0.00006 -0.00009 -0.00017 -0.00026 2.90173 R62 2.06235 0.00001 -0.00001 0.00001 0.00000 2.06235 R63 2.06694 0.00002 0.00002 0.00001 0.00003 2.06697 R64 2.87767 -0.00007 -0.00003 -0.00003 -0.00006 2.87761 R65 2.06499 0.00000 0.00004 -0.00001 0.00003 2.06503 R66 2.06868 0.00001 -0.00001 0.00009 0.00008 2.06876 R67 2.88737 0.00002 -0.00009 0.00012 0.00003 2.88740 R68 2.07563 0.00002 -0.00000 0.00005 0.00005 2.07568 R69 2.06926 0.00001 -0.00001 0.00003 0.00002 2.06928 R70 2.06842 0.00000 0.00001 -0.00005 -0.00003 2.06839 R71 2.06590 -0.00002 0.00001 -0.00003 -0.00001 2.06589 R72 2.06852 -0.00001 -0.00001 -0.00001 -0.00002 2.06851 R73 2.07464 0.00000 0.00004 0.00002 0.00006 2.07470 R74 2.06585 0.00000 -0.00001 0.00001 -0.00000 2.06585 R75 2.07009 0.00001 0.00001 -0.00001 -0.00000 2.07009 R76 2.92214 0.00008 0.00008 0.00008 0.00016 2.92231 R77 2.07397 0.00001 -0.00004 0.00003 -0.00001 2.07396 R78 2.91116 0.00004 -0.00007 0.00007 -0.00000 2.91116 R79 2.06412 -0.00001 0.00000 -0.00001 -0.00001 2.06412 R80 2.90081 0.00026 -0.00026 0.00007 -0.00019 2.90063 R81 2.08650 0.00002 -0.00005 0.00005 0.00001 2.08651 R82 2.06738 0.00000 0.00001 -0.00002 -0.00001 2.06736 R83 2.67458 -0.00006 -0.00000 0.00001 0.00001 2.67459 R84 2.63702 0.00007 -0.00000 -0.00003 -0.00003 2.63699 R85 2.04024 0.00002 -0.00004 0.00001 -0.00003 2.04020 R86 2.05535 0.00002 -0.00004 0.00005 0.00001 2.05536 A1 1.68316 -0.00001 0.00002 -0.00006 -0.00004 1.68313 A2 1.84406 -0.00072 -0.00069 0.00007 -0.00062 1.84344 A3 1.79894 0.00009 0.00034 0.00008 0.00042 1.79936 A4 1.90953 0.00021 -0.00021 0.00002 -0.00019 1.90933 A5 1.83958 -0.00013 -0.00018 0.00004 -0.00015 1.83943 A6 2.00864 0.00056 0.00085 0.00044 0.00129 2.00992 A7 2.04222 -0.00013 -0.00021 -0.00062 -0.00083 2.04140 A8 1.82086 -0.00096 -0.00079 0.00002 -0.00077 1.82009 A9 1.81135 0.00047 -0.00054 0.00044 -0.00009 1.81126 A10 1.90931 -0.00009 0.00048 -0.00046 0.00002 1.90932 A11 1.79411 0.00039 0.00084 -0.00042 0.00042 1.79453 A12 2.02867 0.00013 -0.00001 0.00027 0.00026 2.02892 A13 2.07214 -0.00002 -0.00014 0.00018 0.00003 2.07217 A14 1.77208 -0.00001 -0.00008 -0.00013 -0.00021 1.77187 A15 1.76990 -0.00001 -0.00027 -0.00015 -0.00043 1.76947 A16 2.03535 0.00002 0.00047 0.00027 0.00074 2.03609 A17 1.80264 0.00002 0.00043 0.00036 0.00079 1.80343 A18 2.02299 -0.00001 -0.00037 -0.00022 -0.00058 2.02240 A19 2.02192 -0.00001 -0.00015 -0.00012 -0.00027 2.02165 A20 1.96904 0.00065 -0.00061 -0.00001 -0.00062 1.96842 A21 2.22328 -0.00127 -0.00001 0.00018 0.00017 2.22345 A22 2.09099 -0.00006 -0.00097 0.00004 -0.00094 2.09005 A23 2.07529 0.00001 0.00079 0.00007 0.00086 2.07615 A24 1.89282 -0.00004 0.00003 0.00008 0.00010 1.89292 A25 1.89448 -0.00008 -0.00022 -0.00056 -0.00078 1.89371 A26 1.92846 0.00000 -0.00019 -0.00016 -0.00035 1.92811 A27 1.93235 0.00000 -0.00002 -0.00002 -0.00004 1.93231 A28 1.93327 -0.00005 -0.00025 -0.00006 -0.00031 1.93296 A29 1.84544 -0.00000 0.00011 -0.00031 -0.00021 1.84523 A30 1.93173 0.00016 -0.00003 0.00016 0.00009 1.93182 A31 2.14009 0.00002 -0.00004 0.00010 0.00005 2.14014 A32 2.07076 -0.00001 0.00003 -0.00001 0.00001 2.07077 A33 2.06997 -0.00001 0.00008 -0.00003 0.00004 2.07002 A34 2.12984 -0.00001 0.00000 0.00004 0.00004 2.12988 A35 2.07316 -0.00000 -0.00008 -0.00004 -0.00012 2.07304 A36 2.07578 0.00001 0.00004 -0.00005 -0.00001 2.07577 A37 2.05380 0.00002 0.00031 -0.00014 0.00023 2.05404 A38 2.13747 -0.00003 -0.00076 0.00004 -0.00066 2.13681 A39 2.08872 0.00002 0.00015 0.00017 0.00038 2.08910 A40 2.22619 0.00036 -0.00067 -0.00015 -0.00082 2.22536 A41 2.19932 -0.00031 0.00068 0.00017 0.00084 2.20016 A42 1.85245 -0.00005 -0.00008 -0.00001 -0.00009 1.85237 A43 1.82799 -0.00003 -0.00001 0.00000 -0.00001 1.82798 A44 2.07489 -0.00001 -0.00006 0.00000 -0.00006 2.07483 A45 1.94728 -0.00003 0.00008 -0.00001 0.00006 1.94735 A46 1.82287 -0.00005 -0.00028 -0.00007 -0.00035 1.82252 A47 1.96396 -0.00004 -0.00025 -0.00009 -0.00034 1.96362 A48 1.91429 0.00006 0.00010 0.00022 0.00031 1.91460 A49 1.92174 0.00003 -0.00007 0.00015 0.00007 1.92181 A50 1.92050 0.00001 0.00021 -0.00028 -0.00008 1.92042 A51 1.91846 -0.00001 0.00029 0.00006 0.00035 1.91881 A52 1.98389 0.00007 -0.00060 -0.00023 -0.00083 1.98306 A53 1.91497 -0.00009 -0.00006 0.00014 0.00008 1.91505 A54 1.83549 0.00001 0.00043 0.00011 0.00054 1.83603 A55 1.96566 0.00001 0.00041 0.00002 0.00043 1.96609 A56 1.86282 -0.00003 -0.00012 0.00008 -0.00005 1.86277 A57 1.89357 0.00002 -0.00004 -0.00010 -0.00014 1.89343 A58 1.89892 -0.00001 -0.00011 -0.00008 -0.00019 1.89874 A59 1.91691 0.00000 0.00007 0.00003 0.00010 1.91702 A60 1.91300 0.00001 -0.00010 -0.00002 -0.00011 1.91289 A61 1.90290 0.00001 0.00001 0.00014 0.00015 1.90304 A62 1.92473 -0.00000 0.00005 -0.00005 -0.00001 1.92473 A63 1.90733 0.00000 0.00007 -0.00001 0.00006 1.90739 A64 1.94493 0.00042 -0.00077 -0.00011 -0.00088 1.94405 A65 1.82931 -0.00010 -0.00013 -0.00009 -0.00021 1.82910 A66 1.91065 -0.00020 0.00009 -0.00010 -0.00001 1.91065 A67 1.93936 -0.00002 0.00051 -0.00035 0.00016 1.93952 A68 1.94166 -0.00016 0.00010 0.00030 0.00041 1.94206 A69 1.89408 0.00005 0.00021 0.00032 0.00053 1.89460 A70 1.95795 -0.00001 0.00009 0.00003 0.00012 1.95807 A71 1.88833 0.00000 0.00006 -0.00005 0.00001 1.88833 A72 1.88093 0.00000 -0.00006 -0.00000 -0.00006 1.88087 A73 1.93041 -0.00000 -0.00006 -0.00010 -0.00016 1.93024 A74 1.91359 0.00001 -0.00007 0.00014 0.00007 1.91365 A75 1.89076 -0.00000 0.00003 -0.00001 0.00002 1.89078 A76 1.97094 0.00001 0.00002 -0.00001 0.00001 1.97095 A77 1.89669 -0.00000 0.00002 -0.00004 -0.00003 1.89666 A78 1.88707 -0.00001 0.00001 -0.00002 -0.00001 1.88706 A79 1.90648 0.00000 0.00030 -0.00001 0.00028 1.90677 A80 1.91625 0.00001 -0.00014 0.00014 -0.00000 1.91625 A81 1.88438 -0.00001 -0.00022 -0.00006 -0.00028 1.88410 A82 1.88785 -0.00050 0.00130 -0.00022 0.00108 1.88893 A83 1.91363 -0.00007 -0.00012 0.00020 0.00008 1.91371 A84 1.88717 0.00042 0.00007 0.00026 0.00033 1.88749 A85 1.95916 -0.00000 -0.00024 0.00016 -0.00007 1.95909 A86 1.91114 0.00022 -0.00055 -0.00031 -0.00086 1.91028 A87 1.90355 -0.00005 -0.00045 -0.00009 -0.00054 1.90302 A88 1.93004 0.00006 -0.00005 0.00035 0.00030 1.93035 A89 1.90640 0.00000 0.00023 0.00000 0.00023 1.90662 A90 1.91628 0.00000 -0.00020 0.00020 -0.00000 1.91628 A91 1.87981 -0.00003 0.00030 -0.00020 0.00009 1.87990 A92 1.95460 -0.00003 -0.00025 -0.00015 -0.00040 1.95419 A93 1.87505 -0.00001 0.00001 -0.00023 -0.00022 1.87483 A94 1.94623 -0.00001 -0.00026 -0.00005 -0.00031 1.94592 A95 1.92618 0.00000 0.00019 0.00001 0.00020 1.92637 A96 1.93849 0.00000 0.00008 -0.00015 -0.00007 1.93842 A97 1.88663 0.00001 0.00010 0.00018 0.00029 1.88692 A98 1.88059 -0.00000 -0.00006 -0.00002 -0.00008 1.88051 A99 1.88351 -0.00000 -0.00004 0.00003 -0.00001 1.88350 A100 1.94835 0.00002 0.00003 0.00013 0.00016 1.94851 A101 1.93027 -0.00001 0.00020 -0.00020 0.00000 1.93028 A102 1.93484 -0.00002 -0.00010 0.00013 0.00002 1.93487 A103 1.87746 -0.00000 -0.00004 -0.00004 -0.00007 1.87739 A104 1.89060 -0.00000 -0.00010 -0.00006 -0.00016 1.89043 A105 1.87986 0.00002 0.00001 0.00004 0.00005 1.87990 A106 1.87673 -0.00034 0.00052 0.00019 0.00071 1.87744 A107 1.85888 -0.00006 0.00030 0.00009 0.00037 1.85925 A108 1.93263 0.00009 -0.00032 -0.00003 -0.00034 1.93229 A109 1.98157 0.00034 -0.00001 -0.00027 -0.00028 1.98129 A110 1.89871 0.00001 -0.00043 0.00012 -0.00031 1.89840 A111 1.91500 -0.00006 -0.00004 -0.00009 -0.00013 1.91487 A112 1.93353 -0.00019 0.00096 0.00037 0.00134 1.93487 A113 1.84470 0.00006 -0.00014 -0.00012 -0.00029 1.84441 A114 1.88596 -0.00007 -0.00024 -0.00028 -0.00052 1.88544 A115 1.95672 0.00004 -0.00063 -0.00028 -0.00090 1.95582 A116 1.90650 0.00009 0.00012 0.00014 0.00026 1.90676 A117 1.93470 0.00007 -0.00006 0.00017 0.00012 1.93481 A118 2.01903 0.00000 -0.00024 0.00017 -0.00007 2.01896 A119 1.97250 0.00006 -0.00009 -0.00011 -0.00020 1.97230 A120 1.96163 0.00002 -0.00001 -0.00007 -0.00008 1.96155 A121 1.75738 0.00003 0.00013 0.00009 0.00021 1.75758 A122 1.87156 -0.00002 0.00019 0.00007 0.00026 1.87182 A123 1.86494 -0.00009 0.00006 -0.00014 -0.00008 1.86486 A124 1.92812 0.00006 -0.00010 -0.00002 -0.00012 1.92800 A125 1.88660 0.00012 -0.00002 0.00005 0.00003 1.88663 A126 1.91593 -0.00005 -0.00007 0.00000 -0.00007 1.91586 A127 1.78772 -0.00021 -0.00023 -0.00001 -0.00026 1.78746 A128 1.98673 0.00007 0.00028 0.00002 0.00031 1.98704 A129 1.95343 0.00001 0.00012 -0.00003 0.00010 1.95353 A130 2.12372 0.00003 0.00008 -0.00013 -0.00005 2.12367 A131 2.12596 -0.00002 -0.00027 0.00005 -0.00021 2.12575 A132 2.03350 -0.00000 0.00019 0.00008 0.00027 2.03376 A133 2.13814 0.00002 -0.00002 0.00004 0.00002 2.13816 A134 2.12808 -0.00001 0.00004 0.00007 0.00011 2.12819 A135 2.01694 -0.00001 -0.00002 -0.00011 -0.00013 2.01681 A136 2.07629 0.00011 0.00012 0.00013 0.00025 2.07654 A137 2.14564 -0.00009 -0.00027 -0.00011 -0.00038 2.14526 A138 2.06125 -0.00002 0.00015 -0.00001 0.00014 2.06138 A139 2.24051 0.00009 -0.00007 0.00005 -0.00003 2.24048 A140 1.83944 -0.00006 0.00012 -0.00004 0.00008 1.83951 A141 2.20320 -0.00003 -0.00005 0.00000 -0.00004 2.20315 A142 2.31967 -0.00012 0.00009 -0.00004 0.00005 2.31972 A143 1.92896 0.00006 -0.00002 0.00003 0.00001 1.92898 A144 2.03455 0.00006 -0.00007 0.00000 -0.00007 2.03449 A145 1.97579 0.00007 -0.00001 0.00001 0.00000 1.97579 A146 2.11318 0.00000 0.00017 0.00015 0.00032 2.11350 A147 2.19415 -0.00007 -0.00017 -0.00015 -0.00032 2.19383 A148 2.24518 0.00003 -0.00005 0.00002 -0.00003 2.24514 A149 2.01898 -0.00002 -0.00002 -0.00000 -0.00002 2.01895 A150 2.01903 -0.00001 0.00007 -0.00002 0.00006 2.01909 D1 3.04288 0.00001 0.00274 0.00214 0.00488 3.04776 D2 0.96127 0.00001 0.00274 0.00201 0.00475 0.96602 D3 -1.13440 -0.00000 0.00267 0.00202 0.00469 -1.12972 D4 -3.09081 -0.00063 0.00099 0.00059 0.00158 -3.08923 D5 1.26592 -0.00028 0.00132 0.00049 0.00181 1.26773 D6 -0.91886 -0.00028 0.00147 0.00117 0.00264 -0.91621 D7 -0.49757 0.00020 0.00554 0.00395 0.00949 -0.48809 D8 1.39983 -0.00003 0.00557 0.00408 0.00965 1.40949 D9 -2.60617 0.00012 0.00578 0.00362 0.00939 -2.59678 D10 -0.88618 -0.00037 -0.00138 -0.00010 -0.00148 -0.88766 D11 -2.81596 0.00042 -0.00069 -0.00022 -0.00091 -2.81687 D12 1.20967 -0.00012 -0.00152 -0.00037 -0.00189 1.20778 D13 -3.13100 0.00029 -0.00222 -0.00032 -0.00254 -3.13354 D14 1.27879 0.00002 -0.00269 -0.00002 -0.00270 1.27609 D15 -0.94931 -0.00019 -0.00245 -0.00024 -0.00269 -0.95201 D16 2.09388 -0.00086 -0.00127 -0.00043 -0.00170 2.09218 D17 -2.30315 -0.00053 -0.00181 -0.00009 -0.00191 -2.30506 D18 -0.00974 -0.00013 -0.00129 -0.00002 -0.00132 -0.01105 D19 -0.84155 -0.00032 0.00207 -0.00044 0.00163 -0.83991 D20 -2.73491 0.00043 0.00281 -0.00046 0.00235 -2.73255 D21 1.28120 -0.00008 0.00218 -0.00058 0.00160 1.28280 D22 3.12297 0.00002 0.00406 0.00256 0.00662 3.12959 D23 -1.30521 0.00004 0.00442 0.00287 0.00728 -1.29793 D24 0.90735 0.00003 0.00430 0.00277 0.00707 0.91442 D25 -1.71858 -0.00010 -0.00444 -0.00439 -0.00883 -1.72740 D26 2.73535 -0.00009 -0.00424 -0.00428 -0.00852 2.72683 D27 0.50508 -0.00009 -0.00414 -0.00427 -0.00841 0.49667 D28 2.80192 -0.00001 0.00040 -0.00004 0.00036 2.80228 D29 -1.65034 -0.00001 0.00035 -0.00012 0.00022 -1.65012 D30 0.58059 -0.00002 0.00011 -0.00020 -0.00009 0.58050 D31 -2.08627 0.00021 -0.00086 0.00020 -0.00065 -2.08693 D32 2.09769 0.00006 -0.00098 0.00073 -0.00025 2.09744 D33 0.06904 0.00015 -0.00119 0.00045 -0.00074 0.06830 D34 -2.69968 0.00032 -0.00230 -0.00266 -0.00496 -2.70464 D35 -0.55811 -0.00004 -0.00184 -0.00248 -0.00431 -0.56242 D36 1.51538 0.00011 -0.00240 -0.00232 -0.00472 1.51066 D37 -1.48493 -0.00010 -0.00003 -0.00115 -0.00119 -1.48611 D38 2.85524 0.00005 0.00030 -0.00115 -0.00083 2.85441 D39 0.72008 -0.00001 0.00021 -0.00114 -0.00093 0.71915 D40 -1.25387 -0.00006 -0.00566 -0.00121 -0.00687 -1.26074 D41 0.96455 -0.00006 -0.00562 -0.00126 -0.00689 0.95766 D42 2.99794 -0.00007 -0.00547 -0.00125 -0.00672 2.99121 D43 1.12272 -0.00004 0.00003 -0.00099 -0.00095 1.12177 D44 3.13570 0.00004 -0.00003 -0.00084 -0.00087 3.13483 D45 -1.03485 -0.00002 -0.00002 -0.00116 -0.00118 -1.03603 D46 -2.40581 -0.00013 0.00243 0.00155 0.00398 -2.40183 D47 -0.27599 0.00006 0.00286 0.00138 0.00425 -0.27175 D48 1.80514 0.00000 0.00281 0.00131 0.00412 1.80927 D49 1.98211 -0.00012 -0.00338 -0.00150 -0.00488 1.97723 D50 -0.14121 -0.00010 -0.00307 -0.00129 -0.00437 -0.14558 D51 -2.21319 -0.00017 -0.00281 -0.00128 -0.00409 -2.21728 D52 -1.39473 -0.00002 0.00054 -0.00029 0.00026 -1.39447 D53 2.77025 -0.00002 0.00014 -0.00023 -0.00009 2.77016 D54 0.72910 -0.00001 0.00038 -0.00013 0.00026 0.72936 D55 1.82178 -0.00003 -0.00024 -0.00117 -0.00141 1.82038 D56 -0.29643 -0.00003 -0.00064 -0.00111 -0.00175 -0.29818 D57 -2.33757 -0.00002 -0.00040 -0.00101 -0.00141 -2.33898 D58 0.02168 0.00000 -0.00028 -0.00045 -0.00074 0.02095 D59 -3.11762 -0.00001 -0.00030 -0.00049 -0.00079 -3.11841 D60 3.08839 0.00001 0.00050 0.00043 0.00093 3.08932 D61 -0.05091 0.00000 0.00048 0.00039 0.00087 -0.05004 D62 1.45205 -0.00000 0.00033 0.00003 0.00036 1.45241 D63 -2.69698 -0.00001 0.00035 -0.00011 0.00024 -2.69673 D64 -0.65606 -0.00001 0.00039 -0.00016 0.00024 -0.65582 D65 -1.58768 0.00000 0.00074 0.00062 0.00136 -1.58632 D66 0.54648 -0.00001 0.00077 0.00048 0.00125 0.54773 D67 2.58740 -0.00000 0.00080 0.00044 0.00124 2.58864 D68 0.04258 0.00003 0.00022 0.00067 0.00089 0.04347 D69 -3.09078 0.00002 -0.00019 0.00079 0.00061 -3.09018 D70 3.08216 0.00002 -0.00020 0.00007 -0.00012 3.08204 D71 -0.05120 0.00001 -0.00060 0.00020 -0.00040 -0.05161 D72 0.05135 -0.00002 0.00141 0.00036 0.00177 0.05312 D73 -3.09374 -0.00003 0.00104 0.00038 0.00143 -3.09230 D74 3.10691 0.00009 -0.00032 0.00143 0.00110 3.10801 D75 -0.03818 0.00008 -0.00069 0.00145 0.00076 -0.03741 D76 2.86391 0.00001 0.00238 0.00064 0.00302 2.86693 D77 0.81224 0.00010 0.00168 0.00057 0.00225 0.81450 D78 -1.32537 -0.00007 0.00206 0.00078 0.00284 -1.32253 D79 -0.40284 0.00003 0.00145 0.00073 0.00217 -0.40067 D80 -2.45451 0.00013 0.00075 0.00066 0.00141 -2.45311 D81 1.69106 -0.00005 0.00113 0.00087 0.00200 1.69305 D82 -0.10116 0.00001 -0.00106 0.00067 -0.00039 -0.10155 D83 3.04968 0.00001 -0.00051 -0.00003 -0.00054 3.04914 D84 -3.13744 0.00001 -0.00033 0.00058 0.00025 -3.13718 D85 0.01340 0.00001 0.00022 -0.00012 0.00010 0.01351 D86 -3.05572 -0.00007 0.00068 -0.00024 0.00044 -3.05529 D87 0.09715 -0.00005 0.00117 -0.00090 0.00027 0.09742 D88 -0.01735 -0.00002 -0.00014 -0.00018 -0.00032 -0.01767 D89 3.13553 0.00000 0.00034 -0.00084 -0.00049 3.13504 D90 3.13695 0.00001 0.00029 -0.00012 0.00016 3.13712 D91 -0.00403 -0.00000 0.00015 -0.00046 -0.00031 -0.00435 D92 0.01321 0.00002 -0.00000 0.00039 0.00039 0.01360 D93 -3.14028 -0.00001 -0.00051 0.00109 0.00057 -3.13971 D94 3.13224 -0.00002 -0.00060 -0.00034 -0.00094 3.13129 D95 -0.00603 -0.00001 -0.00025 -0.00036 -0.00062 -0.00665 D96 0.00310 0.00001 0.00009 0.00029 0.00038 0.00348 D97 -3.13762 -0.00002 0.00020 -0.00077 -0.00057 -3.13819 D98 -3.13664 0.00001 0.00033 -0.00036 -0.00003 -3.13667 D99 -0.00610 0.00001 -0.00033 0.00048 0.00015 -0.00596 D100 0.00290 -0.00001 0.00019 -0.00032 -0.00012 0.00277 D101 -3.13956 0.00003 0.00009 0.00074 0.00083 -3.13874 D102 -0.68467 -0.00002 -0.00140 -0.00206 -0.00346 -0.68813 D103 -2.87639 0.00003 -0.00117 -0.00207 -0.00323 -2.87962 D104 1.33065 0.00002 -0.00128 -0.00200 -0.00327 1.32738 D105 1.39953 -0.00003 -0.00180 -0.00197 -0.00377 1.39577 D106 -0.79219 0.00002 -0.00157 -0.00198 -0.00354 -0.79573 D107 -2.86833 0.00001 -0.00167 -0.00191 -0.00358 -2.87192 D108 -2.74234 -0.00003 -0.00154 -0.00179 -0.00333 -2.74567 D109 1.34912 0.00002 -0.00130 -0.00180 -0.00311 1.34602 D110 -0.72702 0.00000 -0.00141 -0.00174 -0.00315 -0.73017 D111 -2.91029 -0.00013 -0.00104 -0.00071 -0.00175 -2.91204 D112 -0.87715 -0.00001 -0.00136 -0.00110 -0.00247 -0.87962 D113 1.23531 -0.00006 -0.00068 -0.00073 -0.00141 1.23391 D114 1.26041 -0.00008 -0.00054 -0.00064 -0.00118 1.25923 D115 -2.98963 0.00005 -0.00086 -0.00103 -0.00189 -2.99153 D116 -0.87717 -0.00000 -0.00018 -0.00066 -0.00083 -0.87800 D117 -0.85688 -0.00009 -0.00098 -0.00063 -0.00161 -0.85849 D118 1.17626 0.00004 -0.00130 -0.00103 -0.00233 1.17393 D119 -2.99446 -0.00001 -0.00062 -0.00065 -0.00127 -2.99573 D120 -0.94127 0.00004 0.00078 -0.00018 0.00060 -0.94067 D121 -3.03843 0.00003 0.00070 -0.00038 0.00031 -3.03812 D122 1.15657 0.00003 0.00057 -0.00033 0.00024 1.15681 D123 1.08443 -0.00002 0.00023 -0.00022 0.00000 1.08444 D124 -1.01273 -0.00003 0.00014 -0.00043 -0.00028 -1.01301 D125 -3.10091 -0.00003 0.00002 -0.00038 -0.00036 -3.10127 D126 -3.08024 0.00000 0.00062 -0.00044 0.00019 -3.08006 D127 1.10579 -0.00001 0.00054 -0.00065 -0.00010 1.10568 D128 -0.98240 -0.00001 0.00042 -0.00059 -0.00018 -0.98258 D129 1.00546 -0.00000 0.00005 -0.00094 -0.00089 1.00457 D130 3.09520 0.00000 0.00016 -0.00104 -0.00087 3.09433 D131 -1.10405 0.00000 0.00023 -0.00104 -0.00080 -1.10485 D132 -0.99042 0.00002 0.00022 -0.00082 -0.00060 -0.99101 D133 1.09933 0.00002 0.00033 -0.00092 -0.00059 1.09874 D134 -3.09992 0.00002 0.00040 -0.00092 -0.00051 -3.10043 D135 -3.10967 -0.00002 -0.00001 -0.00086 -0.00087 -3.11054 D136 -1.01992 -0.00002 0.00010 -0.00096 -0.00086 -1.02078 D137 1.06401 -0.00001 0.00017 -0.00096 -0.00078 1.06323 D138 -0.69069 -0.00002 0.00075 0.00067 0.00142 -0.68927 D139 2.44861 -0.00001 0.00077 0.00071 0.00148 2.45009 D140 1.53792 0.00001 0.00023 0.00048 0.00071 1.53863 D141 -1.60597 0.00002 0.00024 0.00052 0.00077 -1.60520 D142 -2.68715 -0.00000 0.00029 0.00052 0.00081 -2.68634 D143 0.45215 0.00001 0.00031 0.00056 0.00087 0.45302 D144 3.08561 -0.00000 0.00048 0.00013 0.00062 3.08623 D145 0.97555 0.00000 0.00039 0.00025 0.00064 0.97619 D146 -1.10843 0.00000 0.00043 0.00024 0.00067 -1.10776 D147 -1.10723 -0.00000 0.00052 0.00020 0.00072 -1.10651 D148 3.06589 0.00000 0.00042 0.00032 0.00074 3.06663 D149 0.98191 0.00000 0.00046 0.00031 0.00077 0.98268 D150 0.98695 -0.00000 0.00064 0.00024 0.00088 0.98783 D151 -1.12311 0.00000 0.00054 0.00035 0.00090 -1.12221 D152 3.07609 0.00000 0.00058 0.00035 0.00093 3.07702 D153 -2.99253 0.00000 -0.00088 0.00055 -0.00034 -2.99287 D154 -0.92673 0.00000 -0.00041 0.00051 0.00010 -0.92663 D155 1.12515 -0.00000 -0.00038 0.00035 -0.00003 1.12512 D156 -0.87987 0.00001 -0.00063 0.00047 -0.00016 -0.88004 D157 1.18592 0.00000 -0.00016 0.00044 0.00027 1.18620 D158 -3.04538 0.00000 -0.00013 0.00028 0.00014 -3.04524 D159 1.18336 0.00001 -0.00081 0.00048 -0.00033 1.18303 D160 -3.03402 0.00000 -0.00034 0.00044 0.00011 -3.03392 D161 -0.98214 0.00000 -0.00031 0.00028 -0.00002 -0.98217 D162 1.01917 -0.00049 0.00045 0.00008 0.00054 1.01971 D163 3.07528 -0.00051 0.00050 -0.00001 0.00048 3.07576 D164 -1.05636 -0.00034 0.00009 0.00012 0.00020 -1.05616 D165 -1.09439 -0.00005 -0.00013 -0.00013 -0.00025 -1.09464 D166 0.96172 -0.00008 -0.00008 -0.00022 -0.00030 0.96142 D167 3.11327 0.00010 -0.00050 -0.00009 -0.00058 3.11268 D168 3.07197 -0.00015 0.00097 0.00009 0.00108 3.07305 D169 -1.15511 -0.00017 0.00103 0.00000 0.00102 -1.15409 D170 0.99644 0.00000 0.00061 0.00013 0.00074 0.99718 D171 0.64665 -0.00002 -0.00264 -0.00192 -0.00455 0.64210 D172 -2.50312 -0.00002 -0.00223 -0.00204 -0.00427 -2.50739 D173 -1.43529 -0.00004 -0.00306 -0.00200 -0.00506 -1.44035 D174 1.69813 -0.00004 -0.00266 -0.00212 -0.00478 1.69335 D175 2.79000 0.00000 -0.00312 -0.00150 -0.00462 2.78538 D176 -0.35976 0.00001 -0.00271 -0.00163 -0.00434 -0.36411 D177 2.70387 0.00008 -0.00152 -0.00089 -0.00241 2.70146 D178 0.57178 -0.00001 -0.00137 -0.00090 -0.00227 0.56951 D179 -1.37529 0.00008 -0.00155 -0.00080 -0.00236 -1.37765 D180 -1.51730 -0.00019 -0.00069 -0.00076 -0.00145 -1.51875 D181 2.63379 -0.00027 -0.00054 -0.00077 -0.00131 2.63248 D182 0.68672 -0.00018 -0.00073 -0.00067 -0.00140 0.68532 D183 0.61128 0.00003 -0.00129 -0.00086 -0.00215 0.60914 D184 -1.52081 -0.00006 -0.00114 -0.00087 -0.00201 -1.52282 D185 2.81531 0.00004 -0.00133 -0.00077 -0.00210 2.81321 D186 -1.50915 -0.00002 0.00222 0.00063 0.00286 -1.50629 D187 0.49703 0.00004 0.00204 0.00067 0.00271 0.49974 D188 2.60920 -0.00005 0.00218 0.00064 0.00282 2.61202 D189 2.66574 0.00015 0.00150 0.00042 0.00192 2.66766 D190 -1.61126 0.00021 0.00131 0.00046 0.00177 -1.60949 D191 0.50091 0.00012 0.00145 0.00043 0.00188 0.50279 D192 0.53014 -0.00004 0.00183 0.00031 0.00214 0.53228 D193 2.53633 0.00002 0.00164 0.00035 0.00199 2.53832 D194 -1.63469 -0.00007 0.00179 0.00031 0.00210 -1.63259 D195 -0.75941 -0.00001 -0.00036 -0.00011 -0.00047 -0.75988 D196 -2.79564 -0.00003 -0.00013 -0.00009 -0.00022 -2.79586 D197 1.35260 0.00001 -0.00039 -0.00009 -0.00048 1.35212 D198 1.40501 0.00003 -0.00061 0.00009 -0.00052 1.40449 D199 -0.63122 0.00002 -0.00038 0.00010 -0.00027 -0.63150 D200 -2.76617 0.00006 -0.00064 0.00011 -0.00053 -2.76670 D201 -2.92600 -0.00001 -0.00034 0.00016 -0.00018 -2.92618 D202 1.32095 -0.00002 -0.00010 0.00017 0.00007 1.32102 D203 -0.81400 0.00002 -0.00036 0.00017 -0.00019 -0.81418 D204 0.00723 0.00001 0.00034 0.00012 0.00046 0.00769 D205 -3.13500 0.00002 0.00049 0.00047 0.00096 -3.13404 D206 -3.13783 0.00000 -0.00002 0.00015 0.00013 -3.13770 D207 0.00313 0.00001 0.00013 0.00050 0.00063 0.00376 D208 -0.00614 -0.00001 -0.00023 0.00036 0.00013 -0.00602 D209 3.13595 -0.00002 -0.00035 0.00008 -0.00026 3.13568 D210 -3.13874 -0.00000 0.00030 -0.00032 -0.00002 -3.13876 D211 0.00334 -0.00001 0.00019 -0.00059 -0.00041 0.00294 Item Value Threshold Converged? Maximum Force 0.001268 0.002500 YES RMS Force 0.000150 0.001667 YES Maximum Displacement 0.029812 0.010000 NO RMS Displacement 0.005764 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H36N7O16P3S)] Deg. of freedom 246 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -12.170308 -1.773753 -1.858938 2 15 0 0.776671 4.086051 -0.656326 3 15 0 3.348431 3.137496 -0.952958 4 15 0 8.100111 -1.769347 0.295334 5 8 0 1.964861 3.094502 -0.054738 6 8 0 -0.420428 3.976440 0.358269 7 8 0 4.325017 2.124987 -0.216777 8 8 0 6.535926 -2.136151 0.293971 9 8 0 0.291161 3.313707 -1.971130 10 8 0 3.981469 4.553729 -0.605575 11 8 0 8.668347 -2.790185 1.399794 12 8 0 8.581020 -2.422460 -1.096295 13 8 0 -1.393569 0.580680 2.545821 14 8 0 4.547613 -3.566719 -0.865369 15 8 0 4.030917 -0.459561 0.880572 16 8 0 1.323520 5.454535 -0.842382 17 8 0 3.025735 2.826422 -2.373979 18 8 0 8.448170 -0.343219 0.493387 19 8 0 -3.536258 -0.692608 1.281744 20 8 0 -8.866052 -0.432566 1.397810 21 7 0 -4.909823 0.855252 2.196639 22 7 0 -8.295586 -1.219332 -0.658412 23 7 0 -2.269883 -2.988570 -0.054063 24 7 0 2.171414 -1.803612 0.517575 25 7 0 0.046161 -1.192956 0.919329 26 7 0 -0.605548 -4.388634 -0.867656 27 7 0 1.750584 -3.916001 -0.661779 28 6 0 -2.162204 2.293036 0.900720 29 6 0 -2.492626 1.338332 2.110602 30 6 0 -10.610363 -0.860445 -1.480250 31 6 0 -0.755747 2.841156 1.216897 32 6 0 -9.583430 -1.849762 -0.914925 33 6 0 -6.126541 0.069417 2.013079 34 6 0 4.834461 0.969819 -0.929652 35 6 0 -6.668244 0.132080 0.577640 36 6 0 -2.150518 1.551814 -0.448865 37 6 0 -3.180541 3.447134 0.857147 38 6 0 3.634251 -1.788956 0.612874 39 6 0 5.185566 -0.103549 0.091831 40 6 0 4.342252 -2.203817 -0.697863 41 6 0 5.650703 -1.410229 -0.578570 42 6 0 -3.685692 0.406062 1.822357 43 6 0 -8.043660 -0.527952 0.492781 44 6 0 -0.965178 -3.254332 -0.223580 45 6 0 1.372680 -2.797263 -0.017285 46 6 0 0.060905 -2.396083 0.238724 47 6 0 1.313354 -0.880835 1.073976 48 6 0 0.692612 -4.645178 -1.045702 49 1 0 -12.900374 -0.691161 -2.200364 50 1 0 1.086732 3.090104 -2.514693 51 1 0 3.273337 5.241840 -0.682300 52 1 0 8.774896 -2.341026 2.254881 53 1 0 9.422723 -2.032508 -1.386317 54 1 0 -1.176298 -0.126906 1.893245 55 1 0 3.647312 -3.967887 -0.922831 56 1 0 -4.973638 1.741409 2.676842 57 1 0 -7.599648 -1.219685 -1.390443 58 1 0 -2.934355 -3.676355 -0.376679 59 1 0 -2.598875 -2.165693 0.447336 60 1 0 -2.752439 1.983920 2.961187 61 1 0 -10.805961 -0.085508 -0.735579 62 1 0 -10.226284 -0.395498 -2.393395 63 1 0 -0.706736 3.236680 2.234417 64 1 0 0.002544 2.068357 1.108966 65 1 0 -9.425008 -2.680150 -1.610816 66 1 0 -9.948845 -2.258487 0.030525 67 1 0 -6.888365 0.439023 2.701601 68 1 0 -5.905178 -0.967832 2.280468 69 1 0 4.089898 0.625961 -1.651819 70 1 0 5.739408 1.272226 -1.466385 71 1 0 -6.782988 1.183028 0.279600 72 1 0 -5.950394 -0.327167 -0.109997 73 1 0 -3.189231 4.015134 1.796640 74 1 0 -1.479804 0.687157 -0.425716 75 1 0 -1.816364 2.219867 -1.247099 76 1 0 -3.150916 1.191175 -0.708299 77 1 0 -2.936587 4.145072 0.051880 78 1 0 -4.192016 3.068164 0.674663 79 1 0 3.941799 -2.457253 1.427294 80 1 0 5.951997 0.280468 0.768735 81 1 0 3.772896 -1.758594 -1.532558 82 1 0 6.129006 -1.262392 -1.551303 83 1 0 1.688797 0.002240 1.568768 84 1 0 0.922621 -5.568675 -1.572229 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0816683 0.0209590 0.0179129 808 basis functions, 1584 primitive gaussians, 808 cartesian basis functions 200 alpha electrons 200 beta electrons nuclear repulsion energy 7642.1233375399 Hartrees. NAtoms= 84 NActive= 84 NUniq= 84 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) (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) (A) (A) (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= 9.98D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -3831.30203511 A.U. after 9 cycles Convg = 0.8583D-08 -V/T = 2.0071 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000946591 RMS 0.000111804 Step number 81 out of a maximum of 457 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.24D+00 RLast= 3.92D-02 DXMaxT set to 2.50D-01 Eigenvalues --- 0.00131 0.00206 0.00238 0.00267 0.00270 Eigenvalues --- 0.00292 0.00345 0.00413 0.00455 0.00611 Eigenvalues --- 0.00702 0.00741 0.00829 0.00887 0.01167 Eigenvalues --- 0.01259 0.01340 0.01654 0.01756 0.01855 Eigenvalues --- 0.01981 0.02083 0.02145 0.02180 0.02226 Eigenvalues --- 0.02325 0.02356 0.02404 0.02475 0.02546 Eigenvalues --- 0.02572 0.02662 0.02811 0.02874 0.02885 Eigenvalues --- 0.02949 0.03115 0.03222 0.03415 0.03483 Eigenvalues --- 0.03615 0.03760 0.04248 0.04444 0.04471 Eigenvalues --- 0.04501 0.04538 0.04562 0.04710 0.04986 Eigenvalues --- 0.05065 0.05167 0.05193 0.05308 0.05335 Eigenvalues --- 0.05344 0.05400 0.05448 0.05458 0.05479 Eigenvalues --- 0.05512 0.05566 0.05581 0.05605 0.05667 Eigenvalues --- 0.05696 0.05774 0.05823 0.05873 0.06066 Eigenvalues --- 0.06102 0.06535 0.06820 0.06940 0.07430 Eigenvalues --- 0.07621 0.08703 0.09221 0.09247 0.09728 Eigenvalues --- 0.09789 0.09924 0.10370 0.10912 0.11755 Eigenvalues --- 0.12162 0.12299 0.12846 0.12970 0.12991 Eigenvalues --- 0.13275 0.13565 0.13842 0.13967 0.14120 Eigenvalues --- 0.14295 0.14604 0.15035 0.15552 0.15614 Eigenvalues --- 0.15762 0.15841 0.15896 0.15959 0.15978 Eigenvalues --- 0.16002 0.16011 0.16021 0.16033 0.16035 Eigenvalues --- 0.16077 0.16103 0.16128 0.16179 0.16235 Eigenvalues --- 0.16425 0.16497 0.16694 0.17108 0.17410 Eigenvalues --- 0.17504 0.17991 0.18365 0.18602 0.19455 Eigenvalues --- 0.20092 0.20512 0.21042 0.21065 0.21445 Eigenvalues --- 0.21800 0.21901 0.22023 0.22111 0.22192 Eigenvalues --- 0.22385 0.22550 0.22862 0.23001 0.23593 Eigenvalues --- 0.23841 0.24305 0.24808 0.24900 0.24908 Eigenvalues --- 0.25073 0.25166 0.25322 0.25521 0.25840 Eigenvalues --- 0.25974 0.26040 0.26347 0.26457 0.26579 Eigenvalues --- 0.26749 0.27114 0.27478 0.27796 0.27928 Eigenvalues --- 0.28101 0.29364 0.29594 0.31106 0.32875 Eigenvalues --- 0.33872 0.33962 0.34089 0.34149 0.34155 Eigenvalues --- 0.34226 0.34236 0.34293 0.34304 0.34341 Eigenvalues --- 0.34442 0.34454 0.34489 0.34508 0.34540 Eigenvalues --- 0.34576 0.34611 0.34646 0.34677 0.34899 Eigenvalues --- 0.35192 0.35469 0.35972 0.36679 0.37382 Eigenvalues --- 0.38724 0.39160 0.39777 0.40203 0.41680 Eigenvalues --- 0.41947 0.43694 0.44057 0.44367 0.45561 Eigenvalues --- 0.46910 0.47754 0.48344 0.49832 0.50137 Eigenvalues --- 0.50742 0.51502 0.51680 0.52308 0.52980 Eigenvalues --- 0.53376 0.54261 0.55438 0.55829 0.57807 Eigenvalues --- 0.59216 0.61096 0.61319 0.62210 0.64012 Eigenvalues --- 0.64788 0.66302 0.68196 0.70194 0.70474 Eigenvalues --- 0.74191 0.76624 0.77043 0.77541 0.78637 Eigenvalues --- 0.80478 0.87407 0.92179 0.93929 0.95104 Eigenvalues --- 0.96685 0.96937 0.98714 0.99189 1.00419 Eigenvalues --- 1.01005 1.01624 1.03398 1.51115 2.79272 Eigenvalues --- 13.620851000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.258 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.26543 -0.03806 0.00299 -0.29799 -0.02301 DIIS coeff's: 0.02196 0.08425 0.06699 -0.06679 -0.05998 DIIS coeff's: 0.03960 -0.00190 0.01351 0.00042 -0.04255 DIIS coeff's: 0.02339 0.01627 -0.00332 0.00015 -0.00135 Cosine: 0.729 > 0.500 Length: 1.302 GDIIS step was calculated using 20 of the last 29 vectors. Iteration 1 RMS(Cart)= 0.00518502 RMS(Int)= 0.00000822 Iteration 2 RMS(Cart)= 0.00001545 RMS(Int)= 0.00000345 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000345 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.49010 -0.00000 0.00002 -0.00001 0.00001 3.49011 R2 2.55048 0.00001 0.00003 -0.00002 0.00001 2.55049 R3 3.13767 -0.00014 0.00039 -0.00014 0.00025 3.13793 R4 2.97262 -0.00005 -0.00025 -0.00007 -0.00031 2.97231 R5 3.02412 -0.00003 0.00012 0.00007 0.00019 3.02431 R6 2.80700 0.00002 -0.00007 0.00004 -0.00003 2.80697 R7 3.11828 0.00003 -0.00013 0.00020 0.00007 3.11835 R8 3.00036 0.00007 0.00013 0.00020 0.00033 3.00069 R9 3.00409 0.00008 0.00010 0.00004 0.00014 3.00423 R10 2.81576 -0.00004 0.00001 -0.00008 -0.00007 2.81568 R11 3.03607 -0.00002 -0.00035 -0.00011 -0.00046 3.03561 R12 3.03819 -0.00000 -0.00014 -0.00002 -0.00016 3.03804 R13 3.04384 0.00003 0.00016 0.00010 0.00026 3.04410 R14 2.79923 0.00002 0.00002 0.00002 0.00004 2.79927 R15 2.76349 0.00005 0.00023 0.00009 0.00032 2.76382 R16 2.73987 -0.00008 -0.00026 0.00004 -0.00022 2.73965 R17 2.72010 0.00002 -0.00006 -0.00005 -0.00012 2.71998 R18 1.86920 0.00003 -0.00013 -0.00004 -0.00017 1.86903 R19 1.87153 -0.00007 -0.00005 -0.00008 -0.00013 1.87140 R20 1.83631 0.00002 -0.00001 0.00002 0.00001 1.83632 R21 1.83667 0.00002 -0.00001 0.00002 0.00001 1.83668 R22 2.65328 0.00011 0.00006 0.00001 0.00007 2.65336 R23 1.86475 0.00006 -0.00003 0.00008 0.00005 1.86480 R24 2.62375 -0.00001 0.00005 -0.00002 0.00003 2.62378 R25 1.86574 0.00002 -0.00002 0.00007 0.00005 1.86579 R26 2.67000 -0.00025 -0.00010 -0.00004 -0.00014 2.66986 R27 2.72676 -0.00016 -0.00002 -0.00009 -0.00011 2.72665 R28 2.33109 0.00013 -0.00005 0.00008 0.00003 2.33112 R29 2.31790 -0.00003 -0.00001 -0.00003 -0.00003 2.31787 R30 2.75902 -0.00002 0.00000 -0.00003 -0.00003 2.75900 R31 2.56359 -0.00007 0.00010 -0.00010 -0.00001 2.56359 R32 1.90848 0.00004 -0.00002 0.00005 0.00002 1.90850 R33 2.75264 0.00001 -0.00002 0.00004 0.00002 2.75266 R34 2.58189 0.00001 0.00004 0.00002 0.00006 2.58196 R35 1.90872 0.00001 0.00002 0.00001 0.00003 1.90875 R36 2.53647 -0.00003 0.00013 -0.00013 0.00001 2.53648 R37 1.90727 0.00002 -0.00001 0.00002 0.00001 1.90728 R38 1.92415 0.00011 -0.00015 0.00015 0.00000 1.92415 R39 2.77036 -0.00003 0.00002 0.00003 0.00005 2.77041 R40 2.61261 0.00005 -0.00006 0.00003 -0.00004 2.61257 R41 2.60300 0.00002 0.00005 -0.00005 0.00000 2.60300 R42 2.61231 0.00001 -0.00006 0.00006 -0.00001 2.61230 R43 2.48347 -0.00009 0.00000 0.00004 0.00004 2.48351 R44 2.55694 0.00004 -0.00008 0.00005 -0.00004 2.55690 R45 2.52314 0.00002 0.00007 -0.00004 0.00003 2.52317 R46 2.54220 -0.00002 0.00004 -0.00001 0.00003 2.54223 R47 2.53421 0.00005 -0.00004 0.00002 -0.00003 2.53418 R48 2.97861 0.00002 0.00007 -0.00012 -0.00005 2.97856 R49 2.91442 -0.00001 0.00005 -0.00013 -0.00008 2.91434 R50 2.90977 0.00001 0.00001 -0.00005 -0.00004 2.90972 R51 2.90972 0.00001 -0.00010 0.00009 -0.00001 2.90971 R52 2.91264 0.00002 -0.00016 -0.00004 -0.00020 2.91244 R53 2.07679 0.00000 0.00004 0.00000 0.00004 2.07683 R54 2.89870 -0.00000 0.00001 -0.00000 0.00000 2.89870 R55 2.06432 0.00000 -0.00001 0.00002 0.00000 2.06433 R56 2.06796 -0.00000 -0.00000 0.00000 -0.00000 2.06795 R57 2.06507 0.00001 0.00000 0.00002 0.00002 2.06509 R58 2.05614 -0.00003 -0.00007 -0.00002 -0.00010 2.05604 R59 2.06915 0.00000 -0.00002 0.00001 -0.00001 2.06914 R60 2.06531 -0.00000 0.00002 -0.00001 0.00001 2.06531 R61 2.90173 -0.00002 -0.00008 -0.00004 -0.00011 2.90162 R62 2.06235 0.00001 0.00000 0.00002 0.00002 2.06237 R63 2.06697 0.00000 0.00001 -0.00003 -0.00002 2.06695 R64 2.87761 0.00002 0.00003 0.00002 0.00005 2.87766 R65 2.06503 -0.00000 0.00005 -0.00002 0.00003 2.06506 R66 2.06876 0.00000 0.00002 0.00004 0.00006 2.06882 R67 2.88740 0.00003 -0.00004 0.00009 0.00006 2.88745 R68 2.07568 0.00001 0.00000 0.00004 0.00004 2.07571 R69 2.06928 0.00001 0.00000 0.00003 0.00003 2.06931 R70 2.06839 -0.00000 -0.00000 -0.00002 -0.00003 2.06836 R71 2.06589 -0.00001 0.00000 0.00000 0.00001 2.06589 R72 2.06851 -0.00000 -0.00001 -0.00001 -0.00002 2.06848 R73 2.07470 0.00000 0.00002 0.00002 0.00004 2.07474 R74 2.06585 0.00000 0.00000 -0.00000 0.00000 2.06585 R75 2.07009 0.00001 -0.00001 -0.00000 -0.00001 2.07008 R76 2.92231 0.00006 0.00001 0.00009 0.00009 2.92240 R77 2.07396 0.00001 -0.00000 -0.00000 -0.00001 2.07395 R78 2.91116 0.00003 0.00004 0.00001 0.00006 2.91122 R79 2.06412 0.00000 0.00001 0.00000 0.00002 2.06413 R80 2.90063 0.00023 -0.00008 0.00013 0.00005 2.90068 R81 2.08651 0.00001 -0.00002 0.00004 0.00002 2.08653 R82 2.06736 -0.00000 -0.00000 -0.00001 -0.00001 2.06735 R83 2.67459 -0.00003 -0.00002 0.00006 0.00004 2.67463 R84 2.63699 0.00004 0.00001 -0.00006 -0.00005 2.63694 R85 2.04020 0.00003 -0.00001 0.00000 -0.00001 2.04019 R86 2.05536 0.00002 -0.00000 0.00002 0.00002 2.05538 A1 1.68313 -0.00000 0.00002 -0.00004 -0.00002 1.68311 A2 1.84344 -0.00034 -0.00060 -0.00011 -0.00072 1.84273 A3 1.79936 0.00006 0.00011 0.00002 0.00012 1.79948 A4 1.90933 0.00014 0.00015 0.00010 0.00025 1.90958 A5 1.83943 -0.00016 -0.00011 0.00004 -0.00007 1.83936 A6 2.00992 0.00032 0.00063 0.00017 0.00081 2.01073 A7 2.04140 -0.00008 -0.00028 -0.00023 -0.00050 2.04089 A8 1.82009 -0.00050 -0.00064 0.00026 -0.00038 1.81971 A9 1.81126 0.00045 0.00016 0.00008 0.00024 1.81150 A10 1.90932 -0.00020 0.00019 -0.00016 0.00003 1.90935 A11 1.79453 0.00007 0.00017 -0.00028 -0.00010 1.79442 A12 2.02892 0.00012 0.00018 -0.00004 0.00014 2.02907 A13 2.07217 0.00003 -0.00014 0.00017 0.00003 2.07220 A14 1.77187 -0.00001 -0.00009 -0.00011 -0.00020 1.77167 A15 1.76947 -0.00000 -0.00024 -0.00008 -0.00032 1.76915 A16 2.03609 0.00001 0.00039 0.00014 0.00053 2.03662 A17 1.80343 0.00002 0.00039 0.00031 0.00070 1.80412 A18 2.02240 -0.00001 -0.00029 -0.00016 -0.00045 2.02196 A19 2.02165 -0.00001 -0.00014 -0.00007 -0.00022 2.02144 A20 1.96842 0.00046 0.00004 0.00009 0.00013 1.96855 A21 2.22345 -0.00095 0.00012 0.00029 0.00041 2.22386 A22 2.09005 0.00022 -0.00058 0.00016 -0.00042 2.08964 A23 2.07615 -0.00005 0.00048 -0.00016 0.00032 2.07648 A24 1.89292 -0.00005 -0.00009 -0.00022 -0.00031 1.89261 A25 1.89371 0.00004 -0.00017 0.00015 -0.00002 1.89369 A26 1.92811 -0.00001 -0.00019 -0.00015 -0.00033 1.92778 A27 1.93231 -0.00000 -0.00003 -0.00004 -0.00006 1.93224 A28 1.93296 -0.00008 -0.00015 0.00004 -0.00011 1.93285 A29 1.84523 0.00005 0.00003 0.00011 0.00015 1.84538 A30 1.93182 0.00015 0.00004 0.00015 0.00023 1.93205 A31 2.14014 0.00002 -0.00000 0.00009 0.00009 2.14023 A32 2.07077 -0.00001 0.00002 -0.00001 0.00001 2.07077 A33 2.07002 -0.00001 0.00004 0.00000 0.00004 2.07006 A34 2.12988 -0.00001 -0.00003 0.00002 -0.00001 2.12987 A35 2.07304 0.00000 -0.00005 -0.00004 -0.00009 2.07295 A36 2.07577 0.00000 0.00000 -0.00004 -0.00004 2.07574 A37 2.05404 -0.00000 0.00013 -0.00007 0.00008 2.05412 A38 2.13681 0.00001 -0.00042 0.00019 -0.00022 2.13660 A39 2.08910 -0.00000 0.00010 0.00005 0.00016 2.08926 A40 2.22536 0.00031 -0.00024 -0.00024 -0.00048 2.22489 A41 2.20016 -0.00031 0.00028 0.00022 0.00050 2.20066 A42 1.85237 -0.00000 -0.00002 0.00004 0.00002 1.85238 A43 1.82798 -0.00001 -0.00002 0.00006 0.00004 1.82802 A44 2.07483 -0.00000 -0.00002 0.00001 -0.00001 2.07482 A45 1.94735 -0.00003 0.00000 -0.00002 -0.00002 1.94733 A46 1.82252 -0.00001 -0.00004 -0.00008 -0.00012 1.82240 A47 1.96362 -0.00005 -0.00018 0.00005 -0.00013 1.96348 A48 1.91460 0.00006 0.00012 0.00010 0.00022 1.91482 A49 1.92181 0.00003 -0.00008 0.00009 0.00001 1.92182 A50 1.92042 -0.00000 0.00001 -0.00014 -0.00013 1.92029 A51 1.91881 -0.00001 0.00016 -0.00002 0.00014 1.91895 A52 1.98306 0.00009 -0.00025 0.00003 -0.00021 1.98284 A53 1.91505 -0.00002 -0.00011 0.00016 0.00005 1.91509 A54 1.83603 -0.00002 0.00025 -0.00011 0.00014 1.83617 A55 1.96609 -0.00011 0.00010 -0.00009 0.00001 1.96610 A56 1.86277 0.00003 -0.00005 0.00009 0.00004 1.86280 A57 1.89343 0.00004 0.00008 -0.00009 -0.00000 1.89342 A58 1.89874 0.00001 -0.00008 0.00001 -0.00008 1.89866 A59 1.91702 -0.00000 0.00008 -0.00001 0.00007 1.91709 A60 1.91289 0.00000 -0.00005 -0.00001 -0.00006 1.91282 A61 1.90304 0.00000 -0.00002 0.00012 0.00010 1.90314 A62 1.92473 -0.00001 0.00002 -0.00008 -0.00007 1.92466 A63 1.90739 0.00000 0.00005 -0.00002 0.00004 1.90742 A64 1.94405 0.00034 -0.00060 0.00031 -0.00028 1.94376 A65 1.82910 -0.00005 0.00002 -0.00016 -0.00014 1.82896 A66 1.91065 -0.00019 0.00002 0.00002 0.00004 1.91069 A67 1.93952 -0.00004 0.00026 -0.00040 -0.00013 1.93939 A68 1.94206 -0.00010 0.00011 0.00021 0.00032 1.94238 A69 1.89460 0.00003 0.00020 -0.00002 0.00018 1.89478 A70 1.95807 -0.00002 0.00005 -0.00002 0.00003 1.95810 A71 1.88833 0.00001 0.00004 -0.00003 0.00001 1.88834 A72 1.88087 0.00000 -0.00003 -0.00002 -0.00005 1.88081 A73 1.93024 0.00000 -0.00005 -0.00004 -0.00010 1.93015 A74 1.91365 0.00001 -0.00002 0.00013 0.00011 1.91376 A75 1.89078 -0.00000 0.00002 -0.00002 0.00000 1.89078 A76 1.97095 0.00001 -0.00004 0.00007 0.00003 1.97098 A77 1.89666 -0.00000 0.00002 -0.00002 0.00000 1.89667 A78 1.88706 -0.00001 0.00001 -0.00015 -0.00013 1.88693 A79 1.90677 -0.00001 0.00012 0.00004 0.00016 1.90692 A80 1.91625 0.00001 -0.00002 0.00005 0.00003 1.91628 A81 1.88410 0.00000 -0.00011 0.00001 -0.00010 1.88401 A82 1.88893 -0.00051 0.00058 -0.00016 0.00042 1.88935 A83 1.91371 -0.00003 -0.00005 -0.00001 -0.00006 1.91365 A84 1.88749 0.00035 0.00022 0.00011 0.00032 1.88782 A85 1.95909 0.00015 -0.00003 0.00010 0.00006 1.95915 A86 1.91028 0.00010 -0.00041 -0.00005 -0.00047 1.90981 A87 1.90302 -0.00005 -0.00029 0.00003 -0.00026 1.90276 A88 1.93035 0.00003 -0.00002 0.00021 0.00019 1.93054 A89 1.90662 0.00001 0.00005 0.00010 0.00014 1.90677 A90 1.91628 0.00001 -0.00004 0.00011 0.00007 1.91635 A91 1.87990 -0.00002 0.00007 -0.00015 -0.00009 1.87982 A92 1.95419 -0.00001 -0.00005 -0.00012 -0.00017 1.95402 A93 1.87483 -0.00001 -0.00000 -0.00015 -0.00015 1.87468 A94 1.94592 -0.00000 -0.00014 -0.00001 -0.00015 1.94577 A95 1.92637 -0.00000 0.00007 -0.00003 0.00004 1.92642 A96 1.93842 0.00000 0.00006 -0.00004 0.00002 1.93844 A97 1.88692 0.00000 0.00010 0.00001 0.00011 1.88703 A98 1.88051 -0.00000 -0.00006 0.00002 -0.00004 1.88046 A99 1.88350 -0.00000 -0.00003 0.00006 0.00003 1.88353 A100 1.94851 0.00000 0.00003 0.00008 0.00010 1.94861 A101 1.93028 -0.00001 0.00003 -0.00013 -0.00010 1.93017 A102 1.93487 -0.00001 -0.00000 0.00008 0.00008 1.93494 A103 1.87739 0.00001 -0.00003 -0.00001 -0.00004 1.87735 A104 1.89043 0.00000 -0.00006 0.00000 -0.00006 1.89038 A105 1.87990 0.00001 0.00003 -0.00002 0.00001 1.87991 A106 1.87744 -0.00029 0.00012 0.00008 0.00019 1.87763 A107 1.85925 -0.00003 0.00011 0.00010 0.00022 1.85948 A108 1.93229 0.00008 -0.00010 -0.00009 -0.00020 1.93209 A109 1.98129 0.00034 -0.00003 -0.00026 -0.00029 1.98100 A110 1.89840 -0.00003 -0.00011 0.00010 -0.00001 1.89839 A111 1.91487 -0.00006 0.00002 0.00006 0.00009 1.91495 A112 1.93487 -0.00007 0.00047 0.00037 0.00083 1.93570 A113 1.84441 0.00000 -0.00007 -0.00009 -0.00014 1.84427 A114 1.88544 -0.00006 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0.00023 -0.00018 0.00005 2.03382 A133 2.13816 0.00001 0.00001 0.00002 0.00004 2.13820 A134 2.12819 -0.00000 -0.00000 0.00007 0.00007 2.12825 A135 2.01681 -0.00001 -0.00001 -0.00009 -0.00010 2.01670 A136 2.07654 0.00005 0.00012 -0.00007 0.00005 2.07659 A137 2.14526 -0.00002 -0.00019 0.00010 -0.00009 2.14517 A138 2.06138 -0.00003 0.00007 -0.00003 0.00004 2.06142 A139 2.24048 0.00006 -0.00001 -0.00007 -0.00008 2.24040 A140 1.83951 -0.00006 0.00001 0.00003 0.00003 1.83954 A141 2.20315 -0.00000 0.00000 0.00004 0.00005 2.20320 A142 2.31972 -0.00008 0.00002 0.00007 0.00009 2.31981 A143 1.92898 0.00003 0.00002 -0.00005 -0.00003 1.92895 A144 2.03449 0.00005 -0.00004 -0.00001 -0.00006 2.03443 A145 1.97579 0.00004 0.00001 -0.00007 -0.00006 1.97574 A146 2.11350 -0.00002 0.00011 0.00007 0.00019 2.11368 A147 2.19383 -0.00002 -0.00013 -0.00000 -0.00013 2.19371 A148 2.24514 0.00003 -0.00001 0.00001 0.00000 2.24514 A149 2.01895 -0.00001 -0.00001 -0.00000 -0.00002 2.01894 A150 2.01909 -0.00002 0.00002 -0.00001 0.00001 2.01911 D1 3.04776 0.00000 0.00223 0.00122 0.00345 3.05121 D2 0.96602 0.00000 0.00225 0.00108 0.00333 0.96935 D3 -1.12972 -0.00000 0.00217 0.00111 0.00328 -1.12643 D4 -3.08923 -0.00060 0.00001 0.00083 0.00084 -3.08839 D5 1.26773 -0.00032 0.00031 0.00082 0.00112 1.26885 D6 -0.91621 -0.00034 0.00049 0.00102 0.00151 -0.91470 D7 -0.48809 0.00006 0.00397 0.00284 0.00681 -0.48128 D8 1.40949 -0.00007 0.00381 0.00283 0.00664 1.41612 D9 -2.59678 -0.00007 0.00383 0.00269 0.00652 -2.59026 D10 -0.88766 -0.00022 -0.00102 -0.00140 -0.00243 -0.89008 D11 -2.81687 0.00019 -0.00037 -0.00130 -0.00166 -2.81853 D12 1.20778 -0.00004 -0.00091 -0.00139 -0.00231 1.20547 D13 -3.13354 0.00009 0.00050 -0.00036 0.00014 -3.13341 D14 1.27609 0.00002 0.00048 -0.00018 0.00030 1.27638 D15 -0.95201 -0.00018 0.00043 -0.00034 0.00009 -0.95191 D16 2.09218 -0.00074 0.00070 -0.00130 -0.00059 2.09159 D17 -2.30506 -0.00039 0.00073 -0.00122 -0.00049 -2.30555 D18 -0.01105 -0.00020 0.00082 -0.00126 -0.00044 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-0.00571 1.50495 D37 -1.48611 -0.00006 -0.00039 -0.00097 -0.00135 -1.48746 D38 2.85441 0.00003 -0.00035 -0.00096 -0.00131 2.85309 D39 0.71915 -0.00002 -0.00026 -0.00110 -0.00136 0.71779 D40 -1.26074 0.00004 -0.00329 0.00011 -0.00318 -1.26392 D41 0.95766 -0.00005 -0.00344 0.00014 -0.00330 0.95436 D42 2.99121 -0.00002 -0.00326 0.00005 -0.00320 2.98801 D43 1.12177 -0.00001 -0.00032 -0.00034 -0.00066 1.12111 D44 3.13483 0.00000 -0.00017 -0.00019 -0.00036 3.13446 D45 -1.03603 -0.00001 -0.00032 -0.00025 -0.00057 -1.03660 D46 -2.40183 -0.00021 0.00099 0.00143 0.00243 -2.39941 D47 -0.27175 0.00001 0.00108 0.00123 0.00231 -0.26944 D48 1.80927 -0.00004 0.00112 0.00132 0.00244 1.81170 D49 1.97723 0.00000 -0.00112 -0.00110 -0.00223 1.97501 D50 -0.14558 -0.00006 -0.00086 -0.00113 -0.00198 -0.14756 D51 -2.21728 -0.00009 -0.00073 -0.00106 -0.00179 -2.21907 D52 -1.39447 -0.00002 -0.00003 -0.00036 -0.00038 -1.39485 D53 2.77016 -0.00002 -0.00017 -0.00043 -0.00060 2.76956 D54 0.72936 -0.00001 -0.00006 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-0.00126 0.00027 0.05339 D73 -3.09230 -0.00004 0.00117 -0.00061 0.00056 -3.09174 D74 3.10801 0.00003 -0.00031 0.00093 0.00062 3.10863 D75 -0.03741 0.00004 -0.00067 0.00158 0.00091 -0.03650 D76 2.86693 0.00003 0.00076 0.00111 0.00187 2.86880 D77 0.81450 0.00006 0.00057 0.00108 0.00164 0.81614 D78 -1.32253 -0.00007 0.00064 0.00110 0.00174 -1.32079 D79 -0.40067 0.00002 0.00096 0.00143 0.00240 -0.39828 D80 -2.45311 0.00006 0.00077 0.00140 0.00217 -2.45094 D81 1.69305 -0.00007 0.00084 0.00142 0.00226 1.69531 D82 -0.10155 -0.00003 0.00019 0.00016 0.00034 -0.10121 D83 3.04914 -0.00004 0.00030 0.00033 0.00063 3.04977 D84 -3.13718 -0.00001 -0.00001 -0.00013 -0.00014 -3.13733 D85 0.01351 -0.00001 0.00011 0.00004 0.00014 0.01365 D86 -3.05529 -0.00000 -0.00023 0.00014 -0.00009 -3.05537 D87 0.09742 -0.00002 -0.00004 -0.00043 -0.00047 0.09695 D88 -0.01767 0.00002 -0.00008 0.00039 0.00031 -0.01736 D89 3.13504 0.00001 0.00011 -0.00018 -0.00007 3.13496 D90 3.13712 0.00001 0.00020 0.00055 0.00076 3.13787 D91 -0.00435 0.00002 0.00005 0.00065 0.00070 -0.00364 D92 0.01360 -0.00002 0.00002 -0.00064 -0.00062 0.01298 D93 -3.13971 -0.00001 -0.00018 -0.00003 -0.00021 -3.13992 D94 3.13129 0.00002 -0.00060 0.00078 0.00018 3.13147 D95 -0.00665 0.00001 -0.00026 0.00016 -0.00010 -0.00675 D96 0.00348 -0.00001 0.00010 -0.00057 -0.00047 0.00302 D97 -3.13819 0.00001 0.00003 0.00052 0.00055 -3.13764 D98 -3.13667 -0.00000 0.00010 0.00007 0.00016 -3.13651 D99 -0.00596 0.00000 -0.00004 -0.00013 -0.00018 -0.00614 D100 0.00277 0.00000 0.00006 0.00053 0.00059 0.00336 D101 -3.13874 -0.00002 0.00012 -0.00055 -0.00043 -3.13917 D102 -0.68813 -0.00002 -0.00117 -0.00141 -0.00258 -0.69070 D103 -2.87962 0.00002 -0.00090 -0.00157 -0.00247 -2.88210 D104 1.32738 0.00002 -0.00103 -0.00147 -0.00250 1.32488 D105 1.39577 -0.00003 -0.00138 -0.00133 -0.00271 1.39306 D106 -0.79573 0.00002 -0.00111 -0.00149 -0.00260 -0.79834 D107 -2.87192 0.00001 -0.00124 -0.00139 -0.00263 -2.87455 D108 -2.74567 -0.00004 -0.00121 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D126 -3.08006 -0.00001 -0.00004 0.00048 0.00044 -3.07962 D127 1.10568 -0.00001 -0.00012 0.00049 0.00037 1.10605 D128 -0.98258 -0.00001 -0.00017 0.00046 0.00029 -0.98229 D129 1.00457 0.00002 0.00004 -0.00081 -0.00077 1.00380 D130 3.09433 0.00002 0.00004 -0.00085 -0.00082 3.09351 D131 -1.10485 0.00002 0.00010 -0.00092 -0.00082 -1.10567 D132 -0.99101 0.00000 0.00002 -0.00069 -0.00067 -0.99168 D133 1.09874 0.00000 0.00002 -0.00073 -0.00072 1.09802 D134 -3.10043 0.00000 0.00007 -0.00080 -0.00072 -3.10115 D135 -3.11054 -0.00002 0.00000 -0.00069 -0.00069 -3.11123 D136 -1.02078 -0.00002 0.00000 -0.00074 -0.00074 -1.02152 D137 1.06323 -0.00002 0.00006 -0.00080 -0.00074 1.06249 D138 -0.68927 -0.00002 0.00025 -0.00044 -0.00019 -0.68946 D139 2.45009 -0.00001 0.00016 -0.00035 -0.00019 2.44991 D140 1.53863 -0.00000 -0.00009 -0.00034 -0.00043 1.53819 D141 -1.60520 0.00001 -0.00017 -0.00025 -0.00043 -1.60563 D142 -2.68634 -0.00001 -0.00004 -0.00034 -0.00038 -2.68672 D143 0.45302 0.00000 -0.00012 -0.00026 -0.00038 0.45264 D144 3.08623 0.00000 0.00040 0.00006 0.00046 3.08669 D145 0.97619 0.00000 0.00036 0.00014 0.00050 0.97669 D146 -1.10776 -0.00000 0.00038 0.00011 0.00049 -1.10728 D147 -1.10651 0.00000 0.00045 0.00012 0.00056 -1.10595 D148 3.06663 0.00000 0.00040 0.00020 0.00060 3.06723 D149 0.98268 -0.00000 0.00042 0.00017 0.00059 0.98327 D150 0.98783 -0.00000 0.00051 0.00012 0.00063 0.98846 D151 -1.12221 -0.00000 0.00046 0.00020 0.00066 -1.12155 D152 3.07702 -0.00000 0.00048 0.00017 0.00066 3.07767 D153 -2.99287 0.00001 -0.00039 0.00105 0.00067 -2.99220 D154 -0.92663 0.00000 -0.00029 0.00105 0.00077 -0.92586 D155 1.12512 -0.00000 -0.00029 0.00099 0.00071 1.12582 D156 -0.88004 0.00001 -0.00030 0.00110 0.00080 -0.87924 D157 1.18620 0.00000 -0.00020 0.00110 0.00090 1.18710 D158 -3.04524 -0.00000 -0.00020 0.00104 0.00084 -3.04440 D159 1.18303 0.00001 -0.00037 0.00116 0.00079 1.18383 D160 -3.03392 0.00000 -0.00027 0.00116 0.00089 -3.03302 D161 -0.98217 0.00000 -0.00027 0.00110 0.00083 -0.98134 D162 1.01971 -0.00036 -0.00043 0.00053 0.00010 1.01981 D163 3.07576 -0.00034 -0.00046 0.00059 0.00014 3.07590 D164 -1.05616 -0.00023 -0.00060 0.00044 -0.00017 -1.05632 D165 -1.09464 -0.00006 -0.00074 0.00060 -0.00015 -1.09478 D166 0.96142 -0.00005 -0.00078 0.00066 -0.00011 0.96130 D167 3.11268 0.00007 -0.00092 0.00051 -0.00041 3.11227 D168 3.07305 -0.00017 -0.00007 0.00054 0.00046 3.07351 D169 -1.15409 -0.00016 -0.00010 0.00060 0.00050 -1.15359 D170 0.99718 -0.00004 -0.00024 0.00044 0.00020 0.99738 D171 0.64210 -0.00001 -0.00115 -0.00034 -0.00149 0.64061 D172 -2.50739 -0.00002 -0.00108 -0.00031 -0.00138 -2.50878 D173 -1.44035 -0.00002 -0.00124 -0.00048 -0.00172 -1.44207 D174 1.69335 -0.00003 -0.00116 -0.00045 -0.00162 1.69173 D175 2.78538 0.00001 -0.00125 -0.00013 -0.00138 2.78400 D176 -0.36411 0.00000 -0.00118 -0.00010 -0.00128 -0.36539 D177 2.70146 0.00006 -0.00078 -0.00071 -0.00149 2.69998 D178 0.56951 0.00000 -0.00082 -0.00084 -0.00166 0.56785 D179 -1.37765 0.00006 -0.00081 -0.00080 -0.00161 -1.37925 D180 -1.51875 -0.00012 -0.00058 -0.00069 -0.00127 -1.52003 D181 2.63248 -0.00019 -0.00063 -0.00082 -0.00145 2.63103 D182 0.68532 -0.00013 -0.00062 -0.00078 -0.00139 0.68393 D183 0.60914 0.00002 -0.00073 -0.00070 -0.00143 0.60771 D184 -1.52282 -0.00004 -0.00078 -0.00083 -0.00160 -1.52442 D185 2.81321 0.00002 -0.00076 -0.00078 -0.00155 2.81166 D186 -1.50629 0.00001 0.00032 0.00045 0.00077 -1.50553 D187 0.49974 0.00003 0.00028 0.00055 0.00083 0.50057 D188 2.61202 -0.00001 0.00034 0.00054 0.00088 2.61290 D189 2.66766 0.00004 0.00002 0.00012 0.00014 2.66780 D190 -1.60949 0.00007 -0.00002 0.00022 0.00020 -1.60929 D191 0.50279 0.00003 0.00004 0.00021 0.00025 0.50304 D192 0.53228 -0.00004 0.00007 0.00034 0.00041 0.53269 D193 2.53832 -0.00001 0.00003 0.00044 0.00047 2.53879 D194 -1.63259 -0.00005 0.00009 0.00043 0.00052 -1.63207 D195 -0.75988 -0.00001 0.00023 -0.00007 0.00016 -0.75972 D196 -2.79586 -0.00001 0.00027 0.00005 0.00032 -2.79554 D197 1.35212 0.00002 0.00009 0.00010 0.00019 1.35231 D198 1.40449 0.00000 0.00027 0.00004 0.00031 1.40479 D199 -0.63150 -0.00000 0.00032 0.00016 0.00047 -0.63103 D200 -2.76670 0.00003 0.00013 0.00021 0.00034 -2.76636 D201 -2.92618 -0.00002 0.00034 -0.00001 0.00033 -2.92585 D202 1.32102 -0.00002 0.00038 0.00011 0.00049 1.32151 D203 -0.81418 0.00001 0.00020 0.00016 0.00036 -0.81382 D204 0.00769 -0.00001 0.00046 -0.00038 0.00008 0.00778 D205 -3.13404 -0.00002 0.00062 -0.00048 0.00014 -3.13390 D206 -3.13770 0.00000 0.00010 0.00027 0.00037 -3.13733 D207 0.00376 -0.00000 0.00026 0.00016 0.00042 0.00418 D208 -0.00602 -0.00000 -0.00010 -0.00043 -0.00053 -0.00655 D209 3.13568 0.00000 -0.00023 -0.00035 -0.00057 3.13511 D210 -3.13876 -0.00001 0.00001 -0.00026 -0.00025 -3.13901 D211 0.00294 -0.00000 -0.00011 -0.00018 -0.00029 0.00265 Item Value Threshold Converged? Maximum Force 0.000947 0.002500 YES RMS Force 0.000112 0.001667 YES Maximum Displacement 0.030278 0.010000 NO RMS Displacement 0.005184 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H36N7O16P3S)] Deg. of freedom 246 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -12.169394 -1.770623 -1.860842 2 15 0 0.775057 4.090208 -0.656772 3 15 0 3.346966 3.139634 -0.948020 4 15 0 8.100441 -1.768406 0.288727 5 8 0 1.960517 3.095749 -0.054230 6 8 0 -0.424025 3.979320 0.355083 7 8 0 4.319751 2.123720 -0.211121 8 8 0 6.536568 -2.135464 0.290813 9 8 0 0.291400 3.321157 -1.974306 10 8 0 3.980996 4.554049 -0.594751 11 8 0 8.672323 -2.794935 1.385886 12 8 0 8.576065 -2.413571 -1.108573 13 8 0 -1.392074 0.582992 2.545209 14 8 0 4.547616 -3.566892 -0.866599 15 8 0 4.031508 -0.463278 0.885470 16 8 0 1.324094 5.458241 -0.839560 17 8 0 3.028418 2.832837 -2.370865 18 8 0 8.449699 -0.343496 0.493483 19 8 0 -3.533350 -0.693445 1.282023 20 8 0 -8.863748 -0.437056 1.397258 21 7 0 -4.908600 0.853479 2.196046 22 7 0 -8.294025 -1.220308 -0.660551 23 7 0 -2.269589 -2.991944 -0.050420 24 7 0 2.171553 -1.806579 0.521221 25 7 0 0.046301 -1.196559 0.923811 26 7 0 -0.605112 -4.391903 -0.863965 27 7 0 1.750966 -3.919028 -0.658005 28 6 0 -2.162365 2.292915 0.898602 29 6 0 -2.491993 1.339106 2.109372 30 6 0 -10.608749 -0.858783 -1.481476 31 6 0 -0.758052 2.845465 1.216388 32 6 0 -9.582227 -1.849620 -0.918068 33 6 0 -6.124656 0.066721 2.012157 34 6 0 4.829105 0.969602 -0.925527 35 6 0 -6.666486 0.129595 0.576840 36 6 0 -2.146193 1.549490 -0.449699 37 6 0 -3.183706 3.444207 0.851447 38 6 0 3.634496 -1.791994 0.615320 39 6 0 5.183487 -0.104344 0.094255 40 6 0 4.341047 -2.204413 -0.697028 41 6 0 5.648841 -1.409495 -0.579037 42 6 0 -3.684009 0.405421 1.821933 43 6 0 -8.041802 -0.530676 0.491665 44 6 0 -0.964866 -3.257653 -0.219906 45 6 0 1.372894 -2.800418 -0.013354 46 6 0 0.061107 -2.399444 0.242786 47 6 0 1.313470 -0.883931 1.077802 48 6 0 0.693103 -4.648426 -1.041758 49 1 0 -12.897605 -0.687563 -2.204748 50 1 0 1.087806 3.099596 -2.517318 51 1 0 3.274771 5.243696 -0.674355 52 1 0 8.788335 -2.348169 2.241000 53 1 0 9.416593 -2.021815 -1.399584 54 1 0 -1.176008 -0.126792 1.894583 55 1 0 3.647691 -3.969166 -0.922657 56 1 0 -4.973519 1.740436 2.674648 57 1 0 -7.598557 -1.218899 -1.393051 58 1 0 -2.934084 -3.679817 -0.372822 59 1 0 -2.598422 -2.168747 0.450558 60 1 0 -2.752549 1.985263 2.959325 61 1 0 -10.803525 -0.084732 -0.735665 62 1 0 -10.224755 -0.392879 -2.394168 63 1 0 -0.712584 3.244287 2.232795 64 1 0 0.002637 2.074548 1.112461 65 1 0 -9.424332 -2.678756 -1.615562 66 1 0 -9.947644 -2.259968 0.026682 67 1 0 -6.886699 0.435207 2.701052 68 1 0 -5.902266 -0.970432 2.279031 69 1 0 4.083654 0.625553 -1.646708 70 1 0 5.732865 1.272949 -1.463793 71 1 0 -6.781450 1.180559 0.278872 72 1 0 -5.948648 -0.329361 -0.111032 73 1 0 -3.196129 4.013303 1.790261 74 1 0 -1.473478 0.686494 -0.423585 75 1 0 -1.812049 2.216982 -1.248411 76 1 0 -3.145168 1.185944 -0.710511 77 1 0 -2.939702 4.141873 0.045959 78 1 0 -4.193761 3.062393 0.667059 79 1 0 3.942768 -2.461873 1.428162 80 1 0 5.950970 0.279780 0.769917 81 1 0 3.769906 -1.758807 -1.530313 82 1 0 6.125168 -1.259749 -1.552442 83 1 0 1.688693 -0.000732 1.572531 84 1 0 0.923205 -5.571636 -1.568768 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0816025 0.0209652 0.0179130 808 basis functions, 1584 primitive gaussians, 808 cartesian basis functions 200 alpha electrons 200 beta electrons nuclear repulsion energy 7641.6680801417 Hartrees. NAtoms= 84 NActive= 84 NUniq= 84 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) (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) (A) (A) (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= 9.98D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -3831.30203791 A.U. after 9 cycles Convg = 0.7920D-08 -V/T = 2.0071 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000768323 RMS 0.000100097 Step number 82 out of a maximum of 457 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.50D+00 RLast= 2.90D-02 DXMaxT set to 2.50D-01 Eigenvalues --- 0.00110 0.00195 0.00238 0.00267 0.00272 Eigenvalues --- 0.00293 0.00345 0.00392 0.00457 0.00586 Eigenvalues --- 0.00695 0.00738 0.00768 0.00883 0.01102 Eigenvalues --- 0.01293 0.01320 0.01660 0.01758 0.01855 Eigenvalues --- 0.01977 0.02096 0.02141 0.02182 0.02226 Eigenvalues --- 0.02321 0.02358 0.02381 0.02509 0.02535 Eigenvalues --- 0.02604 0.02622 0.02836 0.02846 0.02884 Eigenvalues --- 0.02953 0.03111 0.03284 0.03463 0.03529 Eigenvalues --- 0.03588 0.03813 0.04251 0.04401 0.04449 Eigenvalues --- 0.04501 0.04523 0.04563 0.04660 0.04985 Eigenvalues --- 0.05065 0.05166 0.05193 0.05294 0.05338 Eigenvalues --- 0.05363 0.05398 0.05445 0.05461 0.05480 Eigenvalues --- 0.05513 0.05563 0.05582 0.05625 0.05659 Eigenvalues --- 0.05716 0.05773 0.05823 0.05878 0.06057 Eigenvalues --- 0.06093 0.06543 0.06842 0.06942 0.07424 Eigenvalues --- 0.07623 0.08711 0.09220 0.09248 0.09760 Eigenvalues --- 0.09800 0.09923 0.10489 0.10912 0.11760 Eigenvalues --- 0.12156 0.12304 0.12887 0.12978 0.12992 Eigenvalues --- 0.13280 0.13564 0.13818 0.13955 0.14131 Eigenvalues --- 0.14297 0.14610 0.15019 0.15576 0.15651 Eigenvalues --- 0.15764 0.15843 0.15909 0.15957 0.15982 Eigenvalues --- 0.16002 0.16010 0.16022 0.16032 0.16044 Eigenvalues --- 0.16075 0.16104 0.16129 0.16182 0.16232 Eigenvalues --- 0.16423 0.16511 0.16637 0.17231 0.17439 Eigenvalues --- 0.17556 0.18001 0.18365 0.18609 0.19523 Eigenvalues --- 0.20125 0.20495 0.21046 0.21117 0.21447 Eigenvalues --- 0.21811 0.21919 0.22010 0.22108 0.22275 Eigenvalues --- 0.22456 0.22513 0.22881 0.23088 0.23546 Eigenvalues --- 0.23906 0.24378 0.24822 0.24905 0.24966 Eigenvalues --- 0.25121 0.25234 0.25340 0.25467 0.25853 Eigenvalues --- 0.26021 0.26237 0.26377 0.26574 0.26661 Eigenvalues --- 0.26806 0.27106 0.27472 0.27840 0.27884 Eigenvalues --- 0.28117 0.29101 0.29520 0.31323 0.33174 Eigenvalues --- 0.33872 0.33961 0.34085 0.34150 0.34157 Eigenvalues --- 0.34224 0.34235 0.34293 0.34304 0.34342 Eigenvalues --- 0.34443 0.34459 0.34489 0.34509 0.34539 Eigenvalues --- 0.34586 0.34611 0.34646 0.34678 0.34889 Eigenvalues --- 0.35207 0.35531 0.35954 0.36659 0.37173 Eigenvalues --- 0.38739 0.39120 0.39993 0.40197 0.41651 Eigenvalues --- 0.41951 0.43740 0.44069 0.44353 0.45645 Eigenvalues --- 0.46898 0.47744 0.48313 0.49734 0.50074 Eigenvalues --- 0.50768 0.51580 0.51642 0.52355 0.52875 Eigenvalues --- 0.53366 0.54278 0.55464 0.55819 0.57990 Eigenvalues --- 0.59228 0.61097 0.61209 0.61990 0.63860 Eigenvalues --- 0.64837 0.66272 0.68156 0.70033 0.70457 Eigenvalues --- 0.74229 0.76616 0.77071 0.77286 0.79192 Eigenvalues --- 0.80511 0.89252 0.92106 0.93839 0.94435 Eigenvalues --- 0.96730 0.98165 0.98995 1.00240 1.00442 Eigenvalues --- 1.01175 1.03032 1.03408 1.49105 2.73000 Eigenvalues --- 13.028751000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.428 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.63511 -0.20416 -0.90742 0.35993 0.13284 DIIS coeff's: 0.06751 -0.05868 -0.05601 0.05140 -0.02219 DIIS coeff's: -0.01288 0.00782 0.02205 -0.00622 0.00658 DIIS coeff's: -0.02611 0.01108 -0.00428 0.00175 0.01008 DIIS coeff's: -0.01151 0.00345 -0.00148 0.00134 Cosine: 0.907 > 0.500 Length: 1.074 GDIIS step was calculated using 24 of the last 30 vectors. Iteration 1 RMS(Cart)= 0.00671754 RMS(Int)= 0.00001124 Iteration 2 RMS(Cart)= 0.00002682 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 3.49011 -0.00000 0.00001 -0.00001 -0.00000 3.49011 R2 2.55049 0.00001 -0.00000 0.00002 0.00002 2.55051 R3 3.13793 -0.00025 0.00032 -0.00027 0.00005 3.13798 R4 2.97231 0.00006 -0.00028 0.00002 -0.00025 2.97205 R5 3.02431 -0.00004 0.00014 0.00003 0.00017 3.02448 R6 2.80697 0.00002 0.00001 0.00001 0.00002 2.80699 R7 3.11835 -0.00003 0.00005 0.00014 0.00019 3.11854 R8 3.00069 -0.00003 0.00027 0.00008 0.00035 3.00104 R9 3.00423 0.00004 0.00012 0.00003 0.00015 3.00437 R10 2.81568 -0.00004 -0.00004 -0.00007 -0.00011 2.81557 R11 3.03561 0.00008 -0.00034 -0.00008 -0.00041 3.03519 R12 3.03804 0.00005 -0.00012 -0.00001 -0.00012 3.03791 R13 3.04410 0.00001 0.00022 0.00009 0.00031 3.04441 R14 2.79927 0.00001 0.00003 0.00001 0.00004 2.79931 R15 2.76382 -0.00002 0.00030 -0.00001 0.00029 2.76411 R16 2.73965 -0.00004 -0.00018 0.00003 -0.00015 2.73950 R17 2.71998 0.00004 -0.00006 0.00001 -0.00006 2.71992 R18 1.86903 0.00004 -0.00009 -0.00004 -0.00013 1.86890 R19 1.87140 -0.00007 -0.00011 -0.00008 -0.00019 1.87121 R20 1.83632 0.00001 0.00002 -0.00000 0.00002 1.83634 R21 1.83668 0.00001 0.00002 -0.00000 0.00002 1.83670 R22 2.65336 0.00009 0.00020 -0.00009 0.00010 2.65346 R23 1.86480 0.00005 0.00011 0.00004 0.00015 1.86494 R24 2.62378 -0.00003 -0.00004 -0.00001 -0.00005 2.62372 R25 1.86579 -0.00002 0.00004 -0.00004 -0.00000 1.86579 R26 2.66986 -0.00021 -0.00012 -0.00005 -0.00017 2.66969 R27 2.72665 -0.00016 -0.00013 -0.00011 -0.00024 2.72641 R28 2.33112 0.00009 0.00004 0.00005 0.00009 2.33121 R29 2.31787 -0.00002 -0.00003 -0.00003 -0.00006 2.31781 R30 2.75900 -0.00001 -0.00001 -0.00002 -0.00003 2.75896 R31 2.56359 -0.00008 -0.00003 -0.00009 -0.00012 2.56347 R32 1.90850 0.00003 0.00004 0.00001 0.00005 1.90855 R33 2.75266 0.00001 0.00004 -0.00000 0.00004 2.75269 R34 2.58196 -0.00000 0.00004 0.00002 0.00006 2.58201 R35 1.90875 -0.00000 0.00003 -0.00000 0.00003 1.90878 R36 2.53648 -0.00004 0.00000 -0.00012 -0.00012 2.53636 R37 1.90728 0.00001 0.00003 -0.00000 0.00003 1.90731 R38 1.92415 0.00009 0.00005 0.00008 0.00013 1.92428 R39 2.77041 -0.00003 0.00005 -0.00001 0.00004 2.77046 R40 2.61257 0.00004 0.00001 -0.00000 0.00001 2.61258 R41 2.60300 0.00002 -0.00002 -0.00003 -0.00005 2.60295 R42 2.61230 0.00002 0.00000 0.00007 0.00007 2.61237 R43 2.48351 -0.00008 -0.00001 0.00005 0.00004 2.48355 R44 2.55690 0.00005 0.00000 0.00005 0.00006 2.55696 R45 2.52317 0.00001 0.00002 -0.00003 -0.00001 2.52316 R46 2.54223 -0.00001 0.00003 -0.00000 0.00003 2.54226 R47 2.53418 0.00005 -0.00000 0.00001 0.00001 2.53419 R48 2.97856 0.00001 -0.00002 -0.00013 -0.00015 2.97842 R49 2.91434 -0.00001 -0.00008 -0.00009 -0.00016 2.91418 R50 2.90972 0.00001 -0.00001 -0.00002 -0.00003 2.90970 R51 2.90971 0.00001 -0.00001 0.00006 0.00004 2.90975 R52 2.91244 0.00005 -0.00010 0.00005 -0.00005 2.91239 R53 2.07683 -0.00000 0.00005 -0.00000 0.00005 2.07688 R54 2.89870 -0.00000 -0.00002 0.00001 -0.00001 2.89869 R55 2.06433 0.00000 -0.00000 0.00002 0.00002 2.06434 R56 2.06795 0.00000 0.00000 -0.00000 -0.00000 2.06795 R57 2.06509 0.00001 0.00001 0.00004 0.00005 2.06514 R58 2.05604 -0.00002 -0.00012 -0.00000 -0.00012 2.05592 R59 2.06914 0.00000 -0.00001 0.00000 -0.00001 2.06913 R60 2.06531 -0.00000 0.00000 -0.00000 0.00000 2.06532 R61 2.90162 0.00000 -0.00018 0.00003 -0.00015 2.90147 R62 2.06237 0.00000 0.00002 -0.00000 0.00001 2.06239 R63 2.06695 -0.00000 0.00001 -0.00003 -0.00003 2.06693 R64 2.87766 -0.00002 0.00010 -0.00003 0.00008 2.87774 R65 2.06506 -0.00000 0.00004 -0.00000 0.00004 2.06509 R66 2.06882 -0.00001 0.00006 -0.00002 0.00004 2.06886 R67 2.88745 0.00002 0.00008 0.00006 0.00014 2.88760 R68 2.07571 0.00001 0.00005 0.00002 0.00007 2.07579 R69 2.06931 0.00001 0.00003 0.00001 0.00004 2.06935 R70 2.06836 0.00001 -0.00003 0.00001 -0.00002 2.06834 R71 2.06589 0.00000 0.00001 0.00002 0.00002 2.06592 R72 2.06848 0.00000 -0.00003 0.00001 -0.00002 2.06846 R73 2.07474 -0.00000 0.00003 -0.00000 0.00003 2.07478 R74 2.06585 0.00000 0.00000 0.00001 0.00001 2.06586 R75 2.07008 0.00000 -0.00001 -0.00002 -0.00003 2.07005 R76 2.92240 0.00003 0.00004 0.00009 0.00012 2.92252 R77 2.07395 0.00000 0.00002 -0.00003 -0.00002 2.07393 R78 2.91122 0.00002 0.00001 -0.00003 -0.00001 2.91121 R79 2.06413 0.00001 0.00001 0.00001 0.00002 2.06415 R80 2.90068 0.00019 0.00006 0.00004 0.00010 2.90077 R81 2.08653 0.00000 0.00004 -0.00002 0.00001 2.08654 R82 2.06735 -0.00000 -0.00001 -0.00001 -0.00002 2.06733 R83 2.67463 -0.00003 -0.00000 0.00008 0.00007 2.67470 R84 2.63694 0.00005 -0.00003 -0.00002 -0.00005 2.63689 R85 2.04019 0.00004 -0.00000 0.00001 0.00001 2.04020 R86 2.05538 0.00001 0.00004 0.00000 0.00004 2.05542 A1 1.68311 -0.00000 -0.00003 -0.00002 -0.00005 1.68305 A2 1.84273 -0.00016 -0.00045 -0.00003 -0.00048 1.84225 A3 1.79948 0.00002 0.00002 0.00016 0.00018 1.79966 A4 1.90958 0.00009 0.00018 -0.00004 0.00014 1.90972 A5 1.83936 -0.00018 0.00004 -0.00004 -0.00000 1.83936 A6 2.01073 0.00023 0.00076 -0.00003 0.00073 2.01146 A7 2.04089 -0.00004 -0.00062 -0.00000 -0.00063 2.04026 A8 1.81971 -0.00046 -0.00042 0.00011 -0.00030 1.81940 A9 1.81150 0.00036 0.00023 -0.00020 0.00004 1.81153 A10 1.90935 -0.00015 -0.00023 0.00005 -0.00018 1.90918 A11 1.79442 0.00006 -0.00022 -0.00010 -0.00032 1.79410 A12 2.02907 0.00013 0.00033 0.00000 0.00033 2.02940 A13 2.07220 0.00004 0.00023 0.00011 0.00034 2.07254 A14 1.77167 -0.00001 -0.00018 -0.00009 -0.00027 1.77139 A15 1.76915 0.00000 -0.00029 -0.00009 -0.00038 1.76877 A16 2.03662 0.00000 0.00047 0.00016 0.00063 2.03725 A17 1.80412 0.00002 0.00055 0.00035 0.00090 1.80502 A18 2.02196 -0.00001 -0.00035 -0.00019 -0.00054 2.02141 A19 2.02144 -0.00001 -0.00018 -0.00010 -0.00028 2.02116 A20 1.96855 0.00028 -0.00001 0.00007 0.00007 1.96862 A21 2.22386 -0.00077 0.00012 0.00031 0.00043 2.22429 A22 2.08964 0.00031 -0.00014 -0.00021 -0.00034 2.08929 A23 2.07648 -0.00006 0.00029 -0.00013 0.00016 2.07664 A24 1.89261 -0.00001 -0.00039 0.00008 -0.00031 1.89230 A25 1.89369 0.00002 -0.00019 -0.00004 -0.00023 1.89346 A26 1.92778 -0.00001 -0.00027 -0.00018 -0.00044 1.92734 A27 1.93224 -0.00000 -0.00006 -0.00002 -0.00008 1.93217 A28 1.93285 -0.00004 -0.00015 0.00013 -0.00002 1.93283 A29 1.84538 0.00000 0.00007 -0.00008 -0.00001 1.84537 A30 1.93205 0.00011 0.00016 0.00009 0.00024 1.93230 A31 2.14023 0.00000 0.00008 -0.00002 0.00007 2.14030 A32 2.07077 0.00000 0.00000 0.00001 0.00002 2.07079 A33 2.07006 -0.00000 0.00000 0.00005 0.00005 2.07011 A34 2.12987 -0.00000 -0.00001 0.00005 0.00004 2.12991 A35 2.07295 0.00000 -0.00006 -0.00003 -0.00009 2.07286 A36 2.07574 0.00000 -0.00002 -0.00003 -0.00004 2.07569 A37 2.05412 -0.00001 0.00010 -0.00003 0.00006 2.05418 A38 2.13660 0.00002 -0.00017 0.00028 0.00010 2.13670 A39 2.08926 -0.00001 0.00019 -0.00004 0.00014 2.08940 A40 2.22489 0.00028 -0.00032 -0.00025 -0.00057 2.22432 A41 2.20066 -0.00028 0.00037 0.00019 0.00056 2.20123 A42 1.85238 0.00000 -0.00000 0.00003 0.00003 1.85241 A43 1.82802 -0.00002 -0.00000 0.00002 0.00002 1.82804 A44 2.07482 0.00000 -0.00001 0.00004 0.00003 2.07485 A45 1.94733 -0.00003 -0.00004 -0.00006 -0.00010 1.94722 A46 1.82240 -0.00001 0.00002 -0.00018 -0.00016 1.82224 A47 1.96348 -0.00004 -0.00014 -0.00000 -0.00014 1.96334 A48 1.91482 0.00004 0.00015 0.00016 0.00031 1.91513 A49 1.92182 0.00002 0.00007 0.00007 0.00014 1.92196 A50 1.92029 0.00000 -0.00018 -0.00005 -0.00024 1.92005 A51 1.91895 -0.00001 0.00008 -0.00000 0.00008 1.91902 A52 1.98284 0.00009 -0.00005 -0.00003 -0.00008 1.98277 A53 1.91509 -0.00001 -0.00008 0.00015 0.00007 1.91517 A54 1.83617 -0.00002 0.00018 -0.00001 0.00017 1.83634 A55 1.96610 -0.00010 -0.00008 -0.00003 -0.00011 1.96599 A56 1.86280 0.00002 0.00008 -0.00003 0.00005 1.86285 A57 1.89342 0.00003 -0.00002 -0.00007 -0.00009 1.89333 A58 1.89866 0.00002 -0.00006 0.00005 -0.00000 1.89866 A59 1.91709 -0.00001 0.00006 -0.00003 0.00002 1.91711 A60 1.91282 -0.00000 -0.00003 -0.00002 -0.00005 1.91278 A61 1.90314 -0.00000 0.00007 0.00007 0.00014 1.90329 A62 1.92466 -0.00001 -0.00007 -0.00005 -0.00012 1.92454 A63 1.90742 0.00000 0.00003 -0.00002 0.00001 1.90743 A64 1.94376 0.00034 -0.00016 0.00023 0.00007 1.94384 A65 1.82896 -0.00006 -0.00022 0.00005 -0.00016 1.82879 A66 1.91069 -0.00018 -0.00006 -0.00012 -0.00019 1.91050 A67 1.93939 -0.00003 -0.00015 -0.00015 -0.00030 1.93909 A68 1.94238 -0.00010 0.00033 0.00008 0.00042 1.94280 A69 1.89478 0.00002 0.00024 -0.00011 0.00013 1.89491 A70 1.95810 -0.00002 -0.00002 -0.00000 -0.00002 1.95807 A71 1.88834 0.00001 0.00001 0.00002 0.00004 1.88838 A72 1.88081 0.00000 -0.00002 -0.00006 -0.00008 1.88074 A73 1.93015 0.00001 -0.00009 -0.00003 -0.00012 1.93003 A74 1.91376 0.00001 0.00012 0.00007 0.00019 1.91395 A75 1.89078 -0.00000 0.00000 -0.00001 -0.00001 1.89077 A76 1.97098 0.00002 0.00002 0.00011 0.00013 1.97111 A77 1.89667 0.00000 -0.00002 0.00013 0.00011 1.89678 A78 1.88693 -0.00002 -0.00007 -0.00018 -0.00025 1.88668 A79 1.90692 -0.00002 0.00005 0.00006 0.00011 1.90703 A80 1.91628 0.00001 0.00008 -0.00013 -0.00005 1.91623 A81 1.88401 0.00001 -0.00006 -0.00001 -0.00007 1.88394 A82 1.88935 -0.00064 0.00037 -0.00044 -0.00007 1.88928 A83 1.91365 0.00005 -0.00005 -0.00000 -0.00005 1.91360 A84 1.88782 0.00036 0.00027 0.00014 0.00041 1.88822 A85 1.95915 0.00014 0.00015 0.00005 0.00019 1.95934 A86 1.90981 0.00017 -0.00047 0.00019 -0.00028 1.90953 A87 1.90276 -0.00006 -0.00026 0.00007 -0.00019 1.90257 A88 1.93054 0.00002 0.00026 0.00001 0.00026 1.93080 A89 1.90677 0.00000 0.00011 0.00012 0.00023 1.90700 A90 1.91635 0.00000 0.00020 -0.00009 0.00010 1.91645 A91 1.87982 -0.00002 -0.00016 0.00007 -0.00009 1.87973 A92 1.95402 -0.00001 -0.00017 -0.00007 -0.00024 1.95378 A93 1.87468 -0.00001 -0.00024 -0.00002 -0.00027 1.87441 A94 1.94577 0.00000 -0.00012 -0.00002 -0.00014 1.94563 A95 1.92642 -0.00001 0.00004 -0.00004 0.00000 1.92642 A96 1.93844 0.00000 0.00001 0.00001 0.00002 1.93846 A97 1.88703 0.00000 0.00012 0.00001 0.00013 1.88716 A98 1.88046 -0.00000 -0.00005 0.00002 -0.00003 1.88043 A99 1.88353 0.00000 0.00001 0.00002 0.00002 1.88355 A100 1.94861 -0.00001 0.00009 0.00001 0.00010 1.94871 A101 1.93017 -0.00001 -0.00015 -0.00005 -0.00020 1.92997 A102 1.93494 -0.00000 0.00008 0.00002 0.00010 1.93504 A103 1.87735 0.00001 -0.00002 -0.00001 -0.00003 1.87731 A104 1.89038 0.00001 -0.00004 0.00006 0.00002 1.89040 A105 1.87991 0.00001 0.00004 -0.00003 0.00001 1.87993 A106 1.87763 -0.00025 0.00014 0.00017 0.00032 1.87795 A107 1.85948 -0.00002 0.00026 0.00010 0.00035 1.85982 A108 1.93209 0.00007 -0.00013 -0.00011 -0.00024 1.93185 A109 1.98100 0.00025 -0.00037 -0.00017 -0.00053 1.98046 A110 1.89839 -0.00000 0.00005 -0.00010 -0.00004 1.89834 A111 1.91495 -0.00005 0.00005 0.00011 0.00016 1.91511 A112 1.93570 -0.00019 0.00054 0.00010 0.00064 1.93634 A113 1.84427 0.00003 -0.00007 -0.00002 -0.00009 1.84418 A114 1.88521 -0.00003 -0.00024 -0.00002 -0.00026 1.88495 A115 1.95530 0.00018 -0.00049 0.00022 -0.00027 1.95503 A116 1.90683 -0.00001 0.00019 -0.00023 -0.00004 1.90679 A117 1.93481 0.00001 0.00008 -0.00004 0.00004 1.93485 A118 2.01896 -0.00001 0.00002 -0.00019 -0.00017 2.01879 A119 1.97231 0.00007 0.00000 0.00013 0.00014 1.97245 A120 1.96148 0.00001 -0.00004 -0.00003 -0.00007 1.96140 A121 1.75781 -0.00001 0.00023 0.00012 0.00035 1.75815 A122 1.87180 -0.00001 0.00002 -0.00007 -0.00005 1.87175 A123 1.86474 -0.00005 -0.00023 0.00006 -0.00016 1.86457 A124 1.92782 0.00002 -0.00008 -0.00012 -0.00021 1.92761 A125 1.88676 0.00008 0.00009 0.00005 0.00014 1.88689 A126 1.91582 -0.00002 -0.00004 0.00008 0.00004 1.91586 A127 1.78746 -0.00012 -0.00006 -0.00006 -0.00011 1.78735 A128 1.98715 0.00004 0.00014 -0.00001 0.00012 1.98727 A129 1.95352 0.00000 -0.00004 0.00006 0.00002 1.95354 A130 2.12370 0.00003 -0.00002 -0.00006 -0.00008 2.12362 A131 2.12566 0.00001 -0.00011 0.00011 -0.00001 2.12566 A132 2.03382 -0.00004 0.00013 -0.00005 0.00009 2.03390 A133 2.13820 0.00001 0.00007 -0.00003 0.00005 2.13825 A134 2.12825 -0.00000 0.00004 0.00010 0.00013 2.12839 A135 2.01670 -0.00000 -0.00011 -0.00008 -0.00019 2.01652 A136 2.07659 0.00003 0.00013 -0.00014 -0.00001 2.07657 A137 2.14517 -0.00000 -0.00014 0.00019 0.00005 2.14522 A138 2.06142 -0.00003 0.00001 -0.00004 -0.00004 2.06138 A139 2.24040 0.00005 -0.00004 -0.00012 -0.00016 2.24024 A140 1.83954 -0.00005 0.00000 0.00002 0.00003 1.83957 A141 2.20320 0.00000 0.00004 0.00009 0.00013 2.20334 A142 2.31981 -0.00006 0.00001 0.00009 0.00010 2.31991 A143 1.92895 0.00003 0.00000 -0.00004 -0.00004 1.92890 A144 2.03443 0.00003 -0.00002 -0.00004 -0.00006 2.03437 A145 1.97574 0.00004 0.00000 -0.00004 -0.00004 1.97570 A146 2.11368 -0.00003 0.00015 -0.00004 0.00012 2.11380 A147 2.19371 -0.00001 -0.00015 0.00007 -0.00008 2.19363 A148 2.24514 0.00002 0.00002 0.00002 0.00004 2.24518 A149 2.01894 -0.00001 -0.00001 -0.00001 -0.00002 2.01892 A150 2.01911 -0.00001 -0.00001 -0.00001 -0.00002 2.01909 D1 3.05121 -0.00000 0.00302 0.00027 0.00328 3.05449 D2 0.96935 -0.00000 0.00293 0.00016 0.00309 0.97245 D3 -1.12643 -0.00000 0.00288 0.00022 0.00310 -1.12333 D4 -3.08839 -0.00052 0.00096 0.00051 0.00148 -3.08691 D5 1.26885 -0.00028 0.00107 0.00051 0.00158 1.27043 D6 -0.91470 -0.00029 0.00171 0.00043 0.00214 -0.91256 D7 -0.48128 0.00006 0.00570 0.00250 0.00819 -0.47309 D8 1.41612 -0.00005 0.00556 0.00265 0.00821 1.42433 D9 -2.59026 -0.00007 0.00533 0.00259 0.00792 -2.58235 D10 -0.89008 -0.00013 -0.00164 -0.00064 -0.00228 -0.89236 D11 -2.81853 0.00011 -0.00117 -0.00065 -0.00182 -2.82035 D12 1.20547 -0.00002 -0.00175 -0.00057 -0.00232 1.20315 D13 -3.13341 0.00007 -0.00051 -0.00014 -0.00065 -3.13406 D14 1.27638 0.00004 -0.00020 -0.00001 -0.00021 1.27617 D15 -0.95191 -0.00014 -0.00050 -0.00004 -0.00054 -0.95245 D16 2.09159 -0.00061 -0.00036 -0.00072 -0.00108 2.09051 D17 -2.30555 -0.00036 -0.00032 -0.00093 -0.00125 -2.30680 D18 -0.01149 -0.00016 0.00004 -0.00087 -0.00083 -0.01232 D19 -0.84286 -0.00014 -0.00163 0.00003 -0.00160 -0.84447 D20 -2.73513 0.00022 -0.00118 0.00000 -0.00118 -2.73631 D21 1.28010 -0.00003 -0.00160 0.00001 -0.00160 1.27851 D22 3.13435 -0.00002 0.00416 0.00156 0.00572 3.14007 D23 -1.29258 -0.00000 0.00461 0.00188 0.00649 -1.28609 D24 0.91957 -0.00000 0.00446 0.00178 0.00624 0.92581 D25 -1.73537 -0.00008 -0.00634 -0.00392 -0.01026 -1.74563 D26 2.71908 -0.00008 -0.00613 -0.00389 -0.01002 2.70906 D27 0.48895 -0.00008 -0.00610 -0.00391 -0.01000 0.47895 D28 2.80218 -0.00001 0.00015 -0.00026 -0.00011 2.80207 D29 -1.65034 -0.00002 0.00002 -0.00029 -0.00027 -1.65062 D30 0.58010 -0.00001 -0.00013 -0.00033 -0.00046 0.57965 D31 -2.08764 0.00011 -0.00061 0.00067 0.00007 -2.08758 D32 2.09712 0.00000 -0.00021 0.00069 0.00049 2.09761 D33 0.06782 0.00009 -0.00034 0.00086 0.00051 0.06834 D34 -2.71050 0.00003 -0.00476 -0.00293 -0.00770 -2.71819 D35 -0.56798 -0.00018 -0.00438 -0.00316 -0.00753 -0.57551 D36 1.50495 -0.00002 -0.00456 -0.00299 -0.00755 1.49740 D37 -1.48746 -0.00005 -0.00145 -0.00029 -0.00174 -1.48919 D38 2.85309 0.00004 -0.00138 -0.00019 -0.00157 2.85152 D39 0.71779 -0.00000 -0.00136 -0.00034 -0.00170 0.71609 D40 -1.26392 0.00004 -0.00234 0.00007 -0.00227 -1.26620 D41 0.95436 -0.00004 -0.00255 0.00014 -0.00242 0.95194 D42 2.98801 -0.00001 -0.00253 0.00013 -0.00240 2.98561 D43 1.12111 -0.00003 -0.00081 -0.00043 -0.00124 1.11987 D44 3.13446 0.00000 -0.00049 -0.00031 -0.00080 3.13366 D45 -1.03660 -0.00001 -0.00082 -0.00015 -0.00097 -1.03757 D46 -2.39941 -0.00013 0.00246 0.00138 0.00383 -2.39558 D47 -0.26944 0.00002 0.00224 0.00132 0.00357 -0.26588 D48 1.81170 -0.00001 0.00238 0.00145 0.00383 1.81553 D49 1.97501 0.00007 -0.00228 -0.00089 -0.00317 1.97184 D50 -0.14756 -0.00006 -0.00195 -0.00119 -0.00314 -0.15070 D51 -2.21907 -0.00007 -0.00188 -0.00113 -0.00301 -2.22207 D52 -1.39485 -0.00002 -0.00031 -0.00044 -0.00075 -1.39560 D53 2.76956 -0.00001 -0.00037 -0.00069 -0.00105 2.76850 D54 0.72894 -0.00001 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-0.00150 -0.00167 0.05172 D73 -3.09174 -0.00006 -0.00008 -0.00155 -0.00163 -3.09338 D74 3.10863 0.00004 0.00110 0.00139 0.00249 3.11112 D75 -0.03650 0.00004 0.00119 0.00134 0.00253 -0.03398 D76 2.86880 0.00001 0.00171 0.00096 0.00267 2.87147 D77 0.81614 0.00005 0.00151 0.00083 0.00235 0.81848 D78 -1.32079 -0.00006 0.00166 0.00087 0.00254 -1.31826 D79 -0.39828 0.00002 0.00228 0.00068 0.00296 -0.39532 D80 -2.45094 0.00006 0.00208 0.00055 0.00263 -2.44831 D81 1.69531 -0.00005 0.00223 0.00059 0.00283 1.69814 D82 -0.10121 -0.00002 0.00043 -0.00032 0.00012 -0.10110 D83 3.04977 -0.00003 0.00038 -0.00014 0.00023 3.05000 D84 -3.13733 -0.00000 -0.00007 -0.00009 -0.00017 -3.13750 D85 0.01365 -0.00001 -0.00013 0.00008 -0.00005 0.01360 D86 -3.05537 -0.00003 -0.00013 -0.00036 -0.00049 -3.05586 D87 0.09695 -0.00002 -0.00070 0.00051 -0.00019 0.09675 D88 -0.01736 0.00000 0.00032 -0.00062 -0.00030 -0.01766 D89 3.13496 0.00001 -0.00026 0.00026 -0.00000 3.13496 D90 3.13787 -0.00001 0.00020 -0.00018 0.00001 3.13789 D91 -0.00364 -0.00002 0.00026 -0.00080 -0.00054 -0.00418 D92 0.01298 0.00001 -0.00036 0.00087 0.00052 0.01350 D93 -3.13992 0.00000 0.00025 -0.00005 0.00020 -3.13972 D94 3.13147 -0.00000 -0.00000 0.00004 0.00004 3.13152 D95 -0.00675 0.00000 -0.00008 0.00009 0.00001 -0.00674 D96 0.00302 0.00001 0.00008 0.00011 0.00019 0.00321 D97 -3.13764 -0.00002 -0.00012 -0.00032 -0.00044 -3.13808 D98 -3.13651 -0.00000 -0.00000 0.00027 0.00027 -3.13624 D99 -0.00614 0.00001 0.00006 0.00006 0.00013 -0.00601 D100 0.00336 -0.00002 -0.00006 -0.00019 -0.00025 0.00311 D101 -3.13917 0.00002 0.00013 0.00025 0.00038 -3.13879 D102 -0.69070 -0.00002 -0.00230 -0.00114 -0.00345 -0.69415 D103 -2.88210 0.00001 -0.00209 -0.00131 -0.00339 -2.88549 D104 1.32488 0.00002 -0.00206 -0.00119 -0.00325 1.32163 D105 1.39306 -0.00002 -0.00228 -0.00117 -0.00346 1.38960 D106 -0.79834 0.00001 -0.00207 -0.00134 -0.00340 -0.80174 D107 -2.87455 0.00001 -0.00204 -0.00122 -0.00326 -2.87781 D108 -2.74813 -0.00003 -0.00217 -0.00106 -0.00323 -2.75136 D109 1.34366 -0.00000 -0.00195 -0.00122 -0.00318 1.34048 D110 -0.73255 -0.00000 -0.00193 -0.00111 -0.00304 -0.73558 D111 -2.91347 -0.00012 -0.00119 -0.00020 -0.00140 -2.91486 D112 -0.88148 -0.00000 -0.00166 -0.00008 -0.00174 -0.88322 D113 1.23240 -0.00006 -0.00123 -0.00027 -0.00150 1.23090 D114 1.25803 -0.00008 -0.00107 -0.00013 -0.00120 1.25683 D115 -2.99317 0.00004 -0.00154 -0.00001 -0.00155 -2.99472 D116 -0.87929 -0.00002 -0.00111 -0.00020 -0.00131 -0.88060 D117 -0.85980 -0.00008 -0.00110 -0.00014 -0.00123 -0.86103 D118 1.17220 0.00004 -0.00157 -0.00002 -0.00158 1.17061 D119 -2.99711 -0.00002 -0.00113 -0.00020 -0.00134 -2.99845 D120 -0.93994 0.00001 0.00063 -0.00076 -0.00013 -0.94007 D121 -3.03746 0.00001 0.00053 -0.00074 -0.00021 -3.03767 D122 1.15739 0.00001 0.00049 -0.00074 -0.00025 1.15714 D123 1.08494 -0.00001 0.00061 -0.00094 -0.00033 1.08461 D124 -1.01258 -0.00001 0.00051 -0.00092 -0.00041 -1.01298 D125 -3.10091 -0.00001 0.00047 -0.00092 -0.00045 -3.10136 D126 -3.07962 -0.00000 0.00048 -0.00096 -0.00049 -3.08010 D127 1.10605 -0.00000 0.00038 -0.00094 -0.00056 1.10549 D128 -0.98229 -0.00000 0.00034 -0.00095 -0.00061 -0.98289 D129 1.00380 0.00002 -0.00067 -0.00018 -0.00085 1.00295 D130 3.09351 0.00001 -0.00074 -0.00023 -0.00096 3.09255 D131 -1.10567 0.00001 -0.00074 -0.00028 -0.00102 -1.10668 D132 -0.99168 0.00000 -0.00067 -0.00003 -0.00070 -0.99238 D133 1.09802 0.00000 -0.00074 -0.00007 -0.00081 1.09721 D134 -3.10115 0.00000 -0.00074 -0.00012 -0.00086 -3.10202 D135 -3.11123 -0.00001 -0.00069 -0.00008 -0.00077 -3.11199 D136 -1.02152 -0.00001 -0.00076 -0.00012 -0.00088 -1.02240 D137 1.06249 -0.00001 -0.00076 -0.00017 -0.00093 1.06156 D138 -0.68946 -0.00001 -0.00038 0.00046 0.00008 -0.68938 D139 2.44991 -0.00001 -0.00027 0.00018 -0.00009 2.44981 D140 1.53819 0.00001 -0.00057 0.00053 -0.00005 1.53815 D141 -1.60563 0.00002 -0.00046 0.00024 -0.00022 -1.60585 D142 -2.68672 -0.00000 -0.00054 0.00043 -0.00011 -2.68683 D143 0.45264 0.00000 -0.00043 0.00014 -0.00028 0.45236 D144 3.08669 0.00000 0.00037 0.00010 0.00047 3.08717 D145 0.97669 0.00000 0.00043 0.00009 0.00052 0.97721 D146 -1.10728 -0.00000 0.00041 0.00008 0.00049 -1.10679 D147 -1.10595 0.00000 0.00045 0.00014 0.00059 -1.10536 D148 3.06723 0.00000 0.00051 0.00013 0.00063 3.06786 D149 0.98327 -0.00000 0.00049 0.00011 0.00060 0.98387 D150 0.98846 -0.00000 0.00048 0.00013 0.00061 0.98907 D151 -1.12155 -0.00000 0.00054 0.00012 0.00066 -1.12089 D152 3.07767 -0.00001 0.00052 0.00010 0.00062 3.07830 D153 -2.99220 0.00000 0.00077 -0.00009 0.00068 -2.99152 D154 -0.92586 -0.00000 0.00079 0.00008 0.00087 -0.92499 D155 1.12582 -0.00001 0.00067 0.00007 0.00074 1.12657 D156 -0.87924 0.00001 0.00079 0.00020 0.00099 -0.87825 D157 1.18710 0.00000 0.00081 0.00037 0.00118 1.18828 D158 -3.04440 -0.00000 0.00069 0.00036 0.00105 -3.04335 D159 1.18383 0.00001 0.00079 0.00015 0.00095 1.18477 D160 -3.03302 0.00000 0.00082 0.00032 0.00113 -3.03189 D161 -0.98134 0.00000 0.00070 0.00031 0.00100 -0.98033 D162 1.01981 -0.00034 -0.00017 0.00019 0.00002 1.01983 D163 3.07590 -0.00031 -0.00021 0.00036 0.00015 3.07605 D164 -1.05632 -0.00018 -0.00031 0.00029 -0.00002 -1.05634 D165 -1.09478 -0.00005 -0.00045 0.00046 0.00001 -1.09478 D166 0.96130 -0.00002 -0.00050 0.00064 0.00014 0.96144 D167 3.11227 0.00011 -0.00060 0.00057 -0.00003 3.11224 D168 3.07351 -0.00018 0.00011 0.00021 0.00031 3.07382 D169 -1.15359 -0.00015 0.00006 0.00038 0.00044 -1.15314 D170 0.99738 -0.00002 -0.00004 0.00031 0.00027 0.99765 D171 0.64061 -0.00001 -0.00275 -0.00107 -0.00382 0.63679 D172 -2.50878 -0.00002 -0.00279 -0.00141 -0.00420 -2.51297 D173 -1.44207 -0.00001 -0.00293 -0.00126 -0.00420 -1.44627 D174 1.69173 -0.00002 -0.00297 -0.00161 -0.00457 1.68716 D175 2.78400 0.00001 -0.00243 -0.00124 -0.00367 2.78033 D176 -0.36539 -0.00000 -0.00247 -0.00158 -0.00405 -0.36943 D177 2.69998 0.00006 -0.00142 -0.00074 -0.00216 2.69781 D178 0.56785 -0.00000 -0.00159 -0.00089 -0.00248 0.56537 D179 -1.37925 0.00005 -0.00144 -0.00099 -0.00243 -1.38168 D180 -1.52003 -0.00012 -0.00128 -0.00057 -0.00185 -1.52188 D181 2.63103 -0.00019 -0.00146 -0.00072 -0.00217 2.62886 D182 0.68393 -0.00013 -0.00130 -0.00081 -0.00212 0.68181 D183 0.60771 0.00002 -0.00143 -0.00073 -0.00216 0.60554 D184 -1.52442 -0.00004 -0.00161 -0.00088 -0.00248 -1.52690 D185 2.81166 0.00001 -0.00146 -0.00097 -0.00243 2.80924 D186 -1.50553 -0.00002 0.00078 0.00059 0.00137 -1.50415 D187 0.50057 0.00002 0.00082 0.00057 0.00139 0.50196 D188 2.61290 -0.00003 0.00080 0.00060 0.00140 2.61430 D189 2.66780 0.00009 0.00045 0.00036 0.00081 2.66861 D190 -1.60929 0.00013 0.00049 0.00034 0.00082 -1.60847 D191 0.50304 0.00008 0.00047 0.00037 0.00083 0.50387 D192 0.53269 -0.00003 0.00049 0.00054 0.00103 0.53372 D193 2.53879 0.00001 0.00053 0.00051 0.00104 2.53983 D194 -1.63207 -0.00004 0.00051 0.00054 0.00106 -1.63101 D195 -0.75972 -0.00000 0.00019 0.00012 0.00031 -0.75941 D196 -2.79554 -0.00000 0.00028 0.00027 0.00055 -2.79499 D197 1.35231 0.00003 0.00018 0.00028 0.00046 1.35277 D198 1.40479 0.00001 0.00036 0.00004 0.00040 1.40519 D199 -0.63103 0.00001 0.00045 0.00019 0.00064 -0.63039 D200 -2.76636 0.00004 0.00034 0.00020 0.00055 -2.76581 D201 -2.92585 -0.00002 0.00041 0.00003 0.00043 -2.92542 D202 1.32151 -0.00002 0.00049 0.00018 0.00067 1.32218 D203 -0.81382 0.00001 0.00039 0.00019 0.00058 -0.81324 D204 0.00778 -0.00001 0.00006 -0.00078 -0.00072 0.00706 D205 -3.13390 -0.00000 -0.00000 -0.00014 -0.00014 -3.13404 D206 -3.13733 -0.00002 0.00015 -0.00083 -0.00068 -3.13801 D207 0.00418 -0.00001 0.00008 -0.00018 -0.00010 0.00408 D208 -0.00655 0.00002 -0.00008 0.00044 0.00037 -0.00618 D209 3.13511 0.00001 -0.00003 -0.00006 -0.00009 3.13503 D210 -3.13901 0.00001 -0.00013 0.00061 0.00048 -3.13853 D211 0.00265 0.00000 -0.00008 0.00011 0.00003 0.00268 Item Value Threshold Converged? Maximum Force 0.000768 0.002500 YES RMS Force 0.000100 0.001667 YES Maximum Displacement 0.038664 0.010000 NO RMS Displacement 0.006717 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H36N7O16P3S)] Deg. of freedom 246 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -12.170872 -1.764779 -1.863491 2 15 0 0.772630 4.094838 -0.655673 3 15 0 3.344346 3.141820 -0.942198 4 15 0 8.102397 -1.765741 0.279662 5 8 0 1.954594 3.095976 -0.053465 6 8 0 -0.428798 3.982350 0.353009 7 8 0 4.313154 2.121736 -0.205421 8 8 0 6.538964 -2.133651 0.286683 9 8 0 0.290582 3.331353 -1.977140 10 8 0 3.979083 4.553908 -0.580638 11 8 0 8.679304 -2.798131 1.368563 12 8 0 8.571363 -2.402079 -1.124111 13 8 0 -1.391429 0.584258 2.544761 14 8 0 4.549077 -3.567240 -0.866913 15 8 0 4.033923 -0.467027 0.890747 16 8 0 1.324889 5.462270 -0.833268 17 8 0 3.030257 2.841091 -2.367266 18 8 0 8.452726 -0.342088 0.491366 19 8 0 -3.530993 -0.695674 1.282035 20 8 0 -8.861179 -0.446051 1.396748 21 7 0 -4.908189 0.850454 2.194312 22 7 0 -8.294019 -1.221205 -0.664865 23 7 0 -2.267742 -2.996597 -0.043878 24 7 0 2.173240 -1.809358 0.525271 25 7 0 0.048014 -1.199357 0.927834 26 7 0 -0.603089 -4.396377 -0.857264 27 7 0 1.752933 -3.922684 -0.652321 28 6 0 -2.163182 2.291652 0.896342 29 6 0 -2.492126 1.338759 2.107918 30 6 0 -10.609143 -0.855381 -1.482726 31 6 0 -0.761752 2.849780 1.216677 32 6 0 -9.582782 -1.848864 -0.923714 33 6 0 -6.123381 0.062443 2.010213 34 6 0 4.822387 0.969171 -0.922250 35 6 0 -6.665395 0.124986 0.575034 36 6 0 -2.141105 1.545788 -0.450512 37 6 0 -3.188271 3.439439 0.844584 38 6 0 3.636285 -1.794964 0.618172 39 6 0 5.182078 -0.104786 0.095720 40 6 0 4.341022 -2.205196 -0.695911 41 6 0 5.647918 -1.408357 -0.580281 42 6 0 -3.683024 0.403564 1.820911 43 6 0 -8.040495 -0.535885 0.489672 44 6 0 -0.963039 -3.261863 -0.213716 45 6 0 1.374620 -2.803797 -0.008255 46 6 0 0.062845 -2.403006 0.248086 47 6 0 1.315189 -0.886479 1.081454 48 6 0 0.695141 -4.652548 -1.035403 49 1 0 -12.897290 -0.680437 -2.207184 50 1 0 1.087802 3.112036 -2.519741 51 1 0 3.274371 5.244835 -0.661283 52 1 0 8.807391 -2.353446 2.223050 53 1 0 9.410251 -2.008068 -1.416839 54 1 0 -1.175729 -0.127288 1.895824 55 1 0 3.649578 -3.970801 -0.920469 56 1 0 -4.974508 1.738517 2.670718 57 1 0 -7.599461 -1.216780 -1.398239 58 1 0 -2.932180 -3.684244 -0.366930 59 1 0 -2.596844 -2.172105 0.454928 60 1 0 -2.753810 1.985462 2.957141 61 1 0 -10.802569 -0.083543 -0.734264 62 1 0 -10.225701 -0.386891 -2.394325 63 1 0 -0.721065 3.251968 2.231991 64 1 0 0.002068 2.081425 1.117507 65 1 0 -9.425935 -2.675455 -1.624454 66 1 0 -9.947571 -2.262580 0.019811 67 1 0 -6.885809 0.429643 2.699381 68 1 0 -5.899582 -0.974485 2.276723 69 1 0 4.075297 0.624343 -1.641391 70 1 0 5.723975 1.274187 -1.463251 71 1 0 -6.780797 1.175845 0.276726 72 1 0 -5.947512 -0.333707 -0.112997 73 1 0 -3.205551 4.009778 1.782588 74 1 0 -1.465144 0.685451 -0.421103 75 1 0 -1.807750 2.213082 -1.249734 76 1 0 -3.138051 1.177845 -0.712868 77 1 0 -2.943932 4.136826 0.038948 78 1 0 -4.196466 3.054098 0.657466 79 1 0 3.945187 -2.466440 1.429442 80 1 0 5.950999 0.280401 0.769152 81 1 0 3.767529 -1.759824 -1.527711 82 1 0 6.121607 -1.256797 -1.554680 83 1 0 1.690295 -0.002785 1.575391 84 1 0 0.925361 -5.576216 -1.561601 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0815496 0.0209661 0.0179091 808 basis functions, 1584 primitive gaussians, 808 cartesian basis functions 200 alpha electrons 200 beta electrons nuclear repulsion energy 7641.0103626409 Hartrees. NAtoms= 84 NActive= 84 NUniq= 84 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) (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) (A) (A) (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= 9.98D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -3831.30204106 A.U. after 9 cycles Convg = 0.8489D-08 -V/T = 2.0071 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000674273 RMS 0.000090958 Step number 83 out of a maximum of 457 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.47D+00 RLast= 3.71D-02 DXMaxT set to 2.50D-01 Eigenvalues --- 0.00093 0.00191 0.00238 0.00267 0.00272 Eigenvalues --- 0.00291 0.00348 0.00380 0.00459 0.00570 Eigenvalues --- 0.00681 0.00716 0.00739 0.00887 0.01042 Eigenvalues --- 0.01299 0.01317 0.01667 0.01754 0.01856 Eigenvalues --- 0.01978 0.02096 0.02122 0.02193 0.02227 Eigenvalues --- 0.02262 0.02354 0.02374 0.02493 0.02543 Eigenvalues --- 0.02583 0.02663 0.02781 0.02857 0.02888 Eigenvalues --- 0.02958 0.03144 0.03266 0.03470 0.03562 Eigenvalues --- 0.03622 0.03820 0.04249 0.04308 0.04448 Eigenvalues --- 0.04500 0.04517 0.04568 0.04628 0.04989 Eigenvalues --- 0.05065 0.05163 0.05190 0.05286 0.05337 Eigenvalues --- 0.05366 0.05396 0.05437 0.05453 0.05480 Eigenvalues --- 0.05513 0.05560 0.05581 0.05631 0.05654 Eigenvalues --- 0.05713 0.05773 0.05825 0.05871 0.06055 Eigenvalues --- 0.06092 0.06538 0.06834 0.06942 0.07416 Eigenvalues --- 0.07626 0.08679 0.09211 0.09275 0.09764 Eigenvalues --- 0.09807 0.09941 0.10498 0.10912 0.11754 Eigenvalues --- 0.12170 0.12304 0.12941 0.12977 0.13137 Eigenvalues --- 0.13273 0.13559 0.13808 0.13961 0.14118 Eigenvalues --- 0.14299 0.14617 0.15006 0.15589 0.15688 Eigenvalues --- 0.15754 0.15856 0.15921 0.15957 0.15984 Eigenvalues --- 0.16003 0.16009 0.16024 0.16032 0.16051 Eigenvalues --- 0.16075 0.16110 0.16135 0.16178 0.16220 Eigenvalues --- 0.16438 0.16525 0.16636 0.17185 0.17425 Eigenvalues --- 0.17551 0.18026 0.18450 0.18639 0.19525 Eigenvalues --- 0.20134 0.20444 0.21078 0.21093 0.21451 Eigenvalues --- 0.21821 0.21918 0.21990 0.22107 0.22182 Eigenvalues --- 0.22417 0.22561 0.22902 0.23178 0.23549 Eigenvalues --- 0.23870 0.24352 0.24835 0.24903 0.25011 Eigenvalues --- 0.25141 0.25285 0.25385 0.25411 0.25855 Eigenvalues --- 0.26022 0.26315 0.26397 0.26556 0.26701 Eigenvalues --- 0.26995 0.27420 0.27488 0.27780 0.28000 Eigenvalues --- 0.28243 0.28983 0.29560 0.31183 0.33614 Eigenvalues --- 0.33871 0.33965 0.34103 0.34151 0.34159 Eigenvalues --- 0.34230 0.34236 0.34293 0.34305 0.34346 Eigenvalues --- 0.34443 0.34482 0.34489 0.34534 0.34539 Eigenvalues --- 0.34592 0.34615 0.34643 0.34679 0.34943 Eigenvalues --- 0.35223 0.35615 0.35977 0.36797 0.36983 Eigenvalues --- 0.38776 0.39111 0.40100 0.40307 0.41572 Eigenvalues --- 0.42115 0.43766 0.44082 0.44360 0.45700 Eigenvalues --- 0.46888 0.47706 0.48295 0.49820 0.50111 Eigenvalues --- 0.50793 0.51569 0.51722 0.52359 0.52650 Eigenvalues --- 0.53308 0.54110 0.55524 0.55819 0.57893 Eigenvalues --- 0.59450 0.60980 0.61103 0.61824 0.63827 Eigenvalues --- 0.64785 0.66325 0.67662 0.69541 0.70520 Eigenvalues --- 0.74120 0.76608 0.77032 0.77103 0.79328 Eigenvalues --- 0.79702 0.89565 0.92096 0.93618 0.94176 Eigenvalues --- 0.96716 0.98284 0.99051 1.00372 1.00676 Eigenvalues --- 1.01328 1.03119 1.04118 1.50047 2.72681 Eigenvalues --- 12.452831000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.485 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.92797 -0.55269 -0.75050 0.10125 0.17307 DIIS coeff's: 0.22859 -0.20840 0.01876 0.12419 -0.04455 DIIS coeff's: 0.01382 -0.01536 -0.00717 0.01747 -0.00182 DIIS coeff's: -0.02547 0.02086 -0.01444 -0.01047 -0.00208 DIIS coeff's: 0.00698 Cosine: 0.757 > 0.500 Length: 1.515 GDIIS step was calculated using 21 of the last 31 vectors. Iteration 1 RMS(Cart)= 0.00799557 RMS(Int)= 0.00001363 Iteration 2 RMS(Cart)= 0.00002830 RMS(Int)= 0.00000484 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000484 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.49011 -0.00000 -0.00001 -0.00001 -0.00002 3.49009 R2 2.55051 0.00000 0.00004 -0.00002 0.00002 2.55052 R3 3.13798 -0.00033 -0.00025 -0.00028 -0.00053 3.13745 R4 2.97205 0.00014 -0.00003 -0.00002 -0.00005 2.97200 R5 3.02448 -0.00004 0.00010 -0.00000 0.00010 3.02457 R6 2.80699 0.00003 0.00003 0.00001 0.00004 2.80703 R7 3.11854 -0.00006 0.00027 0.00010 0.00037 3.11891 R8 3.00104 -0.00012 0.00036 -0.00008 0.00027 3.00131 R9 3.00437 -0.00001 0.00016 -0.00001 0.00015 3.00453 R10 2.81557 -0.00004 -0.00013 -0.00005 -0.00018 2.81539 R11 3.03519 0.00017 -0.00018 -0.00005 -0.00023 3.03496 R12 3.03791 0.00009 -0.00002 -0.00004 -0.00006 3.03785 R13 3.04441 -0.00001 0.00021 0.00004 0.00025 3.04467 R14 2.79931 -0.00001 0.00003 0.00001 0.00004 2.79935 R15 2.76411 -0.00009 0.00013 -0.00013 0.00000 2.76411 R16 2.73950 -0.00000 0.00010 -0.00000 0.00009 2.73959 R17 2.71992 0.00004 0.00000 0.00001 0.00002 2.71994 R18 1.86890 0.00002 -0.00005 -0.00006 -0.00011 1.86878 R19 1.87121 0.00002 -0.00021 -0.00002 -0.00023 1.87098 R20 1.83634 -0.00001 0.00002 -0.00002 0.00001 1.83635 R21 1.83670 -0.00001 0.00002 -0.00001 0.00001 1.83671 R22 2.65346 0.00006 0.00003 0.00001 0.00004 2.65350 R23 1.86494 -0.00001 0.00018 -0.00002 0.00016 1.86510 R24 2.62372 -0.00001 -0.00006 -0.00000 -0.00006 2.62366 R25 1.86579 -0.00002 0.00002 -0.00000 0.00001 1.86580 R26 2.66969 -0.00014 -0.00014 0.00004 -0.00010 2.66958 R27 2.72641 -0.00011 -0.00028 -0.00007 -0.00035 2.72606 R28 2.33121 0.00002 0.00014 -0.00003 0.00011 2.33132 R29 2.31781 -0.00000 -0.00007 -0.00001 -0.00008 2.31773 R30 2.75896 -0.00000 -0.00005 -0.00001 -0.00006 2.75891 R31 2.56347 -0.00005 -0.00018 -0.00001 -0.00019 2.56328 R32 1.90855 0.00001 0.00007 -0.00002 0.00005 1.90860 R33 2.75269 -0.00000 0.00005 -0.00002 0.00003 2.75272 R34 2.58201 -0.00002 0.00004 0.00001 0.00005 2.58206 R35 1.90878 -0.00001 0.00001 0.00000 0.00002 1.90880 R36 2.53636 -0.00003 -0.00023 -0.00006 -0.00029 2.53607 R37 1.90731 -0.00000 0.00003 -0.00000 0.00002 1.90734 R38 1.92428 0.00002 0.00024 -0.00004 0.00020 1.92448 R39 2.77046 0.00001 -0.00002 0.00009 0.00007 2.77052 R40 2.61258 0.00000 0.00004 -0.00002 0.00002 2.61260 R41 2.60295 0.00004 -0.00006 -0.00000 -0.00006 2.60290 R42 2.61237 0.00003 0.00007 0.00006 0.00013 2.61250 R43 2.48355 -0.00005 0.00003 0.00000 0.00004 2.48359 R44 2.55696 0.00004 0.00012 0.00006 0.00018 2.55714 R45 2.52316 -0.00000 -0.00004 -0.00004 -0.00008 2.52308 R46 2.54226 -0.00001 0.00000 0.00003 0.00003 2.54229 R47 2.53419 0.00003 0.00005 -0.00000 0.00005 2.53424 R48 2.97842 -0.00000 -0.00005 -0.00017 -0.00021 2.97820 R49 2.91418 -0.00002 -0.00007 -0.00003 -0.00010 2.91408 R50 2.90970 0.00001 0.00002 -0.00001 0.00001 2.90970 R51 2.90975 0.00000 0.00009 0.00000 0.00009 2.90984 R52 2.91239 0.00006 0.00004 0.00005 0.00009 2.91248 R53 2.07688 -0.00001 0.00003 -0.00002 0.00001 2.07689 R54 2.89869 -0.00000 -0.00001 -0.00001 -0.00002 2.89868 R55 2.06434 0.00000 0.00002 0.00000 0.00002 2.06436 R56 2.06795 0.00000 -0.00001 0.00001 0.00000 2.06796 R57 2.06514 0.00000 0.00002 0.00005 0.00007 2.06522 R58 2.05592 0.00001 -0.00007 0.00001 -0.00006 2.05586 R59 2.06913 0.00000 0.00000 -0.00000 -0.00000 2.06913 R60 2.06532 -0.00000 -0.00001 0.00001 -0.00000 2.06531 R61 2.90147 0.00002 -0.00007 -0.00004 -0.00011 2.90136 R62 2.06239 -0.00000 0.00002 -0.00002 0.00001 2.06239 R63 2.06693 -0.00000 -0.00004 0.00000 -0.00003 2.06689 R64 2.87774 -0.00003 0.00013 -0.00004 0.00009 2.87783 R65 2.06509 -0.00001 0.00002 -0.00000 0.00002 2.06511 R66 2.06886 -0.00001 -0.00000 -0.00001 -0.00001 2.06885 R67 2.88760 0.00000 0.00014 0.00002 0.00016 2.88776 R68 2.07579 0.00000 0.00006 0.00001 0.00007 2.07586 R69 2.06935 0.00000 0.00005 -0.00000 0.00004 2.06940 R70 2.06834 0.00001 -0.00002 0.00003 0.00001 2.06835 R71 2.06592 0.00001 0.00004 -0.00002 0.00002 2.06594 R72 2.06846 0.00000 -0.00001 -0.00002 -0.00003 2.06843 R73 2.07478 -0.00001 0.00003 -0.00001 0.00002 2.07480 R74 2.06586 -0.00000 -0.00001 0.00001 0.00000 2.06586 R75 2.07005 -0.00000 -0.00003 -0.00001 -0.00004 2.07001 R76 2.92252 0.00003 0.00013 0.00014 0.00026 2.92278 R77 2.07393 -0.00000 -0.00002 -0.00002 -0.00004 2.07390 R78 2.91121 0.00001 -0.00002 -0.00005 -0.00007 2.91114 R79 2.06415 0.00001 0.00003 -0.00001 0.00003 2.06417 R80 2.90077 0.00013 0.00010 -0.00012 -0.00001 2.90076 R81 2.08654 0.00000 0.00002 0.00001 0.00003 2.08657 R82 2.06733 -0.00000 -0.00002 -0.00001 -0.00003 2.06730 R83 2.67470 -0.00002 0.00011 -0.00002 0.00009 2.67479 R84 2.63689 0.00004 -0.00008 0.00002 -0.00006 2.63683 R85 2.04020 0.00003 0.00002 0.00001 0.00003 2.04023 R86 2.05542 -0.00000 0.00004 -0.00000 0.00003 2.05545 A1 1.68305 -0.00000 -0.00006 -0.00002 -0.00008 1.68297 A2 1.84225 -0.00006 -0.00033 0.00024 -0.00010 1.84215 A3 1.79966 -0.00000 0.00025 0.00006 0.00032 1.79997 A4 1.90972 0.00007 0.00006 0.00001 0.00008 1.90980 A5 1.83936 -0.00021 -0.00000 -0.00006 -0.00007 1.83929 A6 2.01146 0.00016 0.00040 -0.00000 0.00039 2.01185 A7 2.04026 0.00001 -0.00039 -0.00019 -0.00059 2.03968 A8 1.81940 -0.00047 0.00008 -0.00045 -0.00038 1.81903 A9 1.81153 0.00032 -0.00022 -0.00003 -0.00025 1.81129 A10 1.90918 -0.00009 -0.00009 0.00002 -0.00006 1.90911 A11 1.79410 0.00008 -0.00045 0.00009 -0.00036 1.79374 A12 2.02940 0.00010 0.00022 0.00018 0.00041 2.02981 A13 2.07254 0.00001 0.00037 0.00010 0.00047 2.07301 A14 1.77139 -0.00001 -0.00020 -0.00012 -0.00032 1.77108 A15 1.76877 0.00001 -0.00017 -0.00016 -0.00032 1.76845 A16 2.03725 0.00000 0.00029 0.00028 0.00056 2.03782 A17 1.80502 0.00002 0.00064 0.00033 0.00097 1.80598 A18 2.02141 -0.00001 -0.00034 -0.00019 -0.00053 2.02088 A19 2.02116 -0.00000 -0.00016 -0.00013 -0.00029 2.02087 A20 1.96862 0.00020 0.00024 -0.00000 0.00024 1.96886 A21 2.22429 -0.00067 0.00051 0.00023 0.00075 2.22503 A22 2.08929 0.00038 -0.00007 -0.00022 -0.00029 2.08901 A23 2.07664 -0.00005 -0.00029 0.00017 -0.00012 2.07652 A24 1.89230 0.00002 -0.00031 0.00018 -0.00012 1.89218 A25 1.89346 0.00004 0.00029 -0.00036 -0.00008 1.89338 A26 1.92734 -0.00002 -0.00034 -0.00020 -0.00054 1.92679 A27 1.93217 0.00000 -0.00007 -0.00002 -0.00008 1.93208 A28 1.93283 0.00000 -0.00001 0.00013 0.00012 1.93296 A29 1.84537 0.00000 0.00012 -0.00015 -0.00003 1.84534 A30 1.93230 0.00007 0.00020 0.00003 0.00017 1.93247 A31 2.14030 -0.00001 0.00015 -0.00006 0.00009 2.14039 A32 2.07079 0.00001 -0.00001 0.00003 0.00002 2.07081 A33 2.07011 0.00000 -0.00002 0.00007 0.00005 2.07016 A34 2.12991 -0.00000 0.00002 0.00005 0.00007 2.12998 A35 2.07286 0.00000 -0.00005 -0.00001 -0.00006 2.07280 A36 2.07569 -0.00000 -0.00003 -0.00000 -0.00004 2.07566 A37 2.05418 -0.00001 0.00003 0.00004 0.00003 2.05420 A38 2.13670 0.00002 0.00028 0.00016 0.00041 2.13710 A39 2.08940 -0.00001 0.00016 0.00005 0.00017 2.08957 A40 2.22432 0.00019 -0.00044 -0.00013 -0.00057 2.22374 A41 2.20123 -0.00019 0.00047 0.00009 0.00056 2.20179 A42 1.85241 -0.00000 0.00002 0.00003 0.00004 1.85246 A43 1.82804 -0.00003 0.00005 -0.00003 0.00002 1.82806 A44 2.07485 0.00001 0.00004 0.00005 0.00009 2.07494 A45 1.94722 -0.00002 -0.00011 -0.00000 -0.00012 1.94711 A46 1.82224 -0.00002 0.00007 -0.00020 -0.00014 1.82210 A47 1.96334 -0.00002 -0.00008 -0.00006 -0.00014 1.96320 A48 1.91513 0.00003 0.00018 0.00001 0.00019 1.91532 A49 1.92196 0.00000 0.00020 0.00010 0.00030 1.92226 A50 1.92005 0.00002 -0.00027 0.00001 -0.00026 1.91979 A51 1.91902 -0.00001 -0.00009 0.00013 0.00004 1.91907 A52 1.98277 0.00004 0.00022 -0.00005 0.00016 1.98293 A53 1.91517 0.00002 0.00016 0.00008 0.00024 1.91541 A54 1.83634 -0.00002 0.00007 -0.00007 0.00000 1.83635 A55 1.96599 -0.00007 -0.00037 0.00008 -0.00029 1.96570 A56 1.86285 0.00002 0.00011 -0.00009 0.00002 1.86287 A57 1.89333 0.00002 -0.00018 0.00005 -0.00013 1.89320 A58 1.89866 0.00002 0.00006 0.00001 0.00008 1.89874 A59 1.91711 -0.00001 -0.00003 -0.00001 -0.00004 1.91707 A60 1.91278 -0.00000 0.00001 -0.00003 -0.00002 1.91276 A61 1.90329 -0.00000 0.00013 0.00001 0.00013 1.90342 A62 1.92454 -0.00000 -0.00017 0.00004 -0.00013 1.92441 A63 1.90743 0.00000 -0.00000 -0.00002 -0.00002 1.90741 A64 1.94384 0.00029 0.00043 -0.00005 0.00038 1.94422 A65 1.82879 -0.00006 -0.00030 0.00006 -0.00025 1.82855 A66 1.91050 -0.00014 -0.00018 0.00003 -0.00015 1.91035 A67 1.93909 0.00000 -0.00038 0.00003 -0.00035 1.93873 A68 1.94280 -0.00012 0.00042 -0.00002 0.00040 1.94320 A69 1.89491 0.00001 -0.00004 -0.00004 -0.00008 1.89482 A70 1.95807 -0.00001 -0.00010 0.00002 -0.00008 1.95799 A71 1.88838 0.00000 0.00003 -0.00002 0.00001 1.88840 A72 1.88074 0.00001 -0.00003 0.00002 -0.00001 1.88073 A73 1.93003 0.00001 -0.00008 -0.00002 -0.00010 1.92994 A74 1.91395 -0.00000 0.00020 0.00000 0.00020 1.91415 A75 1.89077 -0.00000 -0.00003 0.00000 -0.00002 1.89075 A76 1.97111 -0.00000 0.00021 -0.00006 0.00014 1.97125 A77 1.89678 0.00000 0.00004 0.00011 0.00015 1.89693 A78 1.88668 -0.00001 -0.00024 -0.00009 -0.00032 1.88636 A79 1.90703 -0.00000 -0.00000 0.00012 0.00012 1.90715 A80 1.91623 0.00001 -0.00005 -0.00002 -0.00007 1.91616 A81 1.88394 0.00000 0.00004 -0.00007 -0.00003 1.88391 A82 1.88928 -0.00067 -0.00014 -0.00041 -0.00055 1.88873 A83 1.91360 0.00011 -0.00011 0.00009 -0.00002 1.91357 A84 1.88822 0.00032 0.00015 0.00024 0.00039 1.88862 A85 1.95934 0.00011 0.00028 -0.00008 0.00020 1.95954 A86 1.90953 0.00021 -0.00016 0.00023 0.00007 1.90961 A87 1.90257 -0.00007 -0.00003 -0.00006 -0.00008 1.90249 A88 1.93080 0.00002 0.00017 0.00016 0.00033 1.93113 A89 1.90700 0.00000 0.00024 0.00008 0.00033 1.90732 A90 1.91645 -0.00000 0.00018 -0.00013 0.00006 1.91651 A91 1.87973 -0.00001 -0.00018 0.00003 -0.00015 1.87958 A92 1.95378 -0.00000 -0.00016 -0.00013 -0.00029 1.95349 A93 1.87441 0.00000 -0.00026 -0.00002 -0.00028 1.87412 A94 1.94563 0.00000 -0.00009 -0.00001 -0.00010 1.94553 A95 1.92642 -0.00001 -0.00002 -0.00000 -0.00003 1.92639 A96 1.93846 0.00001 0.00001 0.00003 0.00004 1.93849 A97 1.88716 -0.00000 0.00005 0.00007 0.00012 1.88728 A98 1.88043 -0.00001 0.00000 -0.00007 -0.00007 1.88036 A99 1.88355 0.00000 0.00006 -0.00001 0.00005 1.88360 A100 1.94871 -0.00001 0.00007 -0.00001 0.00006 1.94877 A101 1.92997 -0.00000 -0.00024 0.00001 -0.00023 1.92974 A102 1.93504 0.00000 0.00013 0.00003 0.00015 1.93520 A103 1.87731 0.00001 -0.00002 -0.00001 -0.00003 1.87728 A104 1.89040 0.00000 0.00009 -0.00006 0.00003 1.89043 A105 1.87993 0.00000 -0.00004 0.00005 0.00001 1.87994 A106 1.87795 -0.00018 0.00020 0.00006 0.00028 1.87822 A107 1.85982 -0.00002 0.00032 0.00009 0.00040 1.86022 A108 1.93185 0.00005 -0.00018 -0.00010 -0.00028 1.93157 A109 1.98046 0.00018 -0.00060 -0.00013 -0.00073 1.97973 A110 1.89834 0.00001 0.00008 -0.00001 0.00006 1.89841 A111 1.91511 -0.00004 0.00017 0.00009 0.00026 1.91537 A112 1.93634 -0.00023 0.00035 -0.00015 0.00020 1.93655 A113 1.84418 0.00003 0.00002 -0.00004 -0.00004 1.84414 A114 1.88495 -0.00000 -0.00005 -0.00015 -0.00020 1.88475 A115 1.95503 0.00023 -0.00011 0.00032 0.00022 1.95524 A116 1.90679 -0.00002 -0.00008 -0.00008 -0.00016 1.90663 A117 1.93485 -0.00002 -0.00012 0.00009 -0.00002 1.93483 A118 2.01879 -0.00000 -0.00017 0.00004 -0.00012 2.01867 A119 1.97245 0.00004 0.00017 0.00001 0.00018 1.97263 A120 1.96140 0.00000 0.00001 -0.00009 -0.00009 1.96132 A121 1.75815 -0.00000 0.00029 0.00007 0.00034 1.75850 A122 1.87175 -0.00001 -0.00011 0.00008 -0.00003 1.87172 A123 1.86457 -0.00004 -0.00017 -0.00010 -0.00027 1.86430 A124 1.92761 0.00001 -0.00031 0.00011 -0.00020 1.92740 A125 1.88689 0.00007 0.00021 -0.00006 0.00015 1.88704 A126 1.91586 -0.00001 0.00016 -0.00005 0.00011 1.91597 A127 1.78735 -0.00009 -0.00015 0.00001 -0.00016 1.78719 A128 1.98727 0.00003 0.00002 0.00002 0.00005 1.98733 A129 1.95354 -0.00001 0.00005 -0.00002 0.00003 1.95357 A130 2.12362 0.00004 0.00000 -0.00008 -0.00008 2.12354 A131 2.12566 -0.00001 0.00015 -0.00008 0.00007 2.12572 A132 2.03390 -0.00003 -0.00015 0.00016 0.00001 2.03392 A133 2.13825 0.00000 0.00007 0.00000 0.00007 2.13832 A134 2.12839 -0.00000 0.00012 0.00001 0.00013 2.12852 A135 2.01652 0.00000 -0.00019 -0.00001 -0.00020 2.01631 A136 2.07657 0.00000 -0.00005 -0.00003 -0.00008 2.07649 A137 2.14522 0.00001 0.00016 0.00002 0.00018 2.14540 A138 2.06138 -0.00002 -0.00011 0.00001 -0.00009 2.06129 A139 2.24024 0.00002 -0.00017 -0.00005 -0.00022 2.24001 A140 1.83957 -0.00003 0.00005 -0.00002 0.00003 1.83960 A141 2.20334 0.00001 0.00013 0.00007 0.00019 2.20353 A142 2.31991 -0.00004 0.00006 0.00006 0.00012 2.32003 A143 1.92890 0.00003 -0.00006 0.00002 -0.00004 1.92886 A144 2.03437 0.00001 0.00000 -0.00008 -0.00007 2.03430 A145 1.97570 0.00003 -0.00005 0.00002 -0.00003 1.97566 A146 2.11380 -0.00004 0.00005 -0.00002 0.00003 2.11383 A147 2.19363 0.00001 0.00000 0.00000 0.00001 2.19364 A148 2.24518 0.00001 0.00005 -0.00005 0.00000 2.24518 A149 2.01892 -0.00000 -0.00001 0.00003 0.00001 2.01893 A150 2.01909 -0.00000 -0.00004 0.00003 -0.00002 2.01907 D1 3.05449 -0.00001 0.00197 -0.00086 0.00111 3.05560 D2 0.97245 -0.00001 0.00180 -0.00087 0.00092 0.97337 D3 -1.12333 -0.00000 0.00181 -0.00082 0.00099 -1.12234 D4 -3.08691 -0.00049 0.00064 0.00029 0.00093 -3.08598 D5 1.27043 -0.00024 0.00067 0.00025 0.00092 1.27135 D6 -0.91256 -0.00029 0.00095 0.00044 0.00139 -0.91117 D7 -0.47309 0.00008 0.00532 0.00178 0.00711 -0.46598 D8 1.42433 -0.00003 0.00548 0.00192 0.00739 1.43172 D9 -2.58235 -0.00007 0.00524 0.00160 0.00685 -2.57550 D10 -0.89236 -0.00008 -0.00198 -0.00020 -0.00219 -0.89455 D11 -2.82035 0.00005 -0.00172 -0.00046 -0.00218 -2.82253 D12 1.20315 0.00001 -0.00194 -0.00025 -0.00220 1.20095 D13 -3.13406 0.00009 -0.00051 -0.00006 -0.00056 -3.13462 D14 1.27617 0.00005 0.00002 0.00001 0.00003 1.27621 D15 -0.95245 -0.00012 -0.00024 -0.00010 -0.00034 -0.95279 D16 2.09051 -0.00052 -0.00104 -0.00077 -0.00182 2.08869 D17 -2.30680 -0.00029 -0.00141 -0.00092 -0.00233 -2.30913 D18 -0.01232 -0.00013 -0.00112 -0.00058 -0.00170 -0.01403 D19 -0.84447 -0.00015 -0.00095 -0.00004 -0.00099 -0.84545 D20 -2.73631 0.00022 -0.00081 0.00043 -0.00038 -2.73669 D21 1.27851 0.00000 -0.00100 0.00003 -0.00097 1.27753 D22 3.14007 -0.00004 0.00334 0.00094 0.00428 -3.13883 D23 -1.28609 -0.00002 0.00391 0.00122 0.00513 -1.28096 D24 0.92581 -0.00002 0.00376 0.00110 0.00486 0.93067 D25 -1.74563 -0.00006 -0.00750 -0.00410 -0.01159 -1.75722 D26 2.70906 -0.00007 -0.00743 -0.00399 -0.01142 2.69764 D27 0.47895 -0.00008 -0.00750 -0.00396 -0.01145 0.46749 D28 2.80207 -0.00001 -0.00028 -0.00042 -0.00071 2.80137 D29 -1.65062 -0.00002 -0.00037 -0.00051 -0.00088 -1.65150 D30 0.57965 -0.00001 -0.00042 -0.00058 -0.00100 0.57865 D31 -2.08758 0.00013 0.00112 0.00080 0.00192 -2.08565 D32 2.09761 0.00000 0.00153 0.00076 0.00229 2.09990 D33 0.06834 0.00009 0.00182 0.00077 0.00259 0.07092 D34 -2.71819 0.00005 -0.00570 -0.00279 -0.00849 -2.72668 D35 -0.57551 -0.00017 -0.00551 -0.00310 -0.00860 -0.58412 D36 1.49740 0.00000 -0.00551 -0.00297 -0.00848 1.48892 D37 -1.48919 -0.00003 -0.00235 0.00026 -0.00210 -1.49130 D38 2.85152 0.00003 -0.00213 0.00023 -0.00189 2.84963 D39 0.71609 0.00000 -0.00243 0.00033 -0.00210 0.71399 D40 -1.26620 0.00004 0.00002 -0.00008 -0.00006 -1.26626 D41 0.95194 -0.00001 -0.00018 0.00005 -0.00013 0.95181 D42 2.98561 0.00001 -0.00027 0.00011 -0.00017 2.98544 D43 1.11987 -0.00002 -0.00070 0.00008 -0.00062 1.11925 D44 3.13366 0.00001 -0.00031 0.00020 -0.00012 3.13355 D45 -1.03757 -0.00000 -0.00041 0.00001 -0.00040 -1.03797 D46 -2.39558 -0.00008 0.00345 0.00129 0.00474 -2.39084 D47 -0.26588 0.00002 0.00303 0.00121 0.00425 -0.26163 D48 1.81553 -0.00001 0.00333 0.00132 0.00465 1.82018 D49 1.97184 0.00013 -0.00264 -0.00086 -0.00350 1.96834 D50 -0.15070 -0.00004 -0.00271 -0.00113 -0.00385 -0.15455 D51 -2.22207 -0.00003 -0.00256 -0.00114 -0.00370 -2.22578 D52 -1.39560 -0.00001 -0.00088 -0.00059 -0.00148 -1.39708 D53 2.76850 -0.00001 -0.00104 -0.00079 -0.00183 2.76667 D54 0.72804 -0.00001 -0.00098 -0.00072 -0.00170 0.72635 D55 1.81459 -0.00001 -0.00298 -0.00132 -0.00430 1.81029 D56 -0.30449 -0.00001 -0.00314 -0.00151 -0.00465 -0.30915 D57 -2.34495 -0.00001 -0.00308 -0.00144 -0.00452 -2.34947 D58 0.01939 0.00001 -0.00032 -0.00015 -0.00047 0.01892 D59 -3.11980 0.00000 -0.00029 -0.00015 -0.00044 -3.12024 D60 3.09241 0.00001 0.00178 0.00057 0.00235 3.09475 D61 -0.04679 0.00000 0.00181 0.00057 0.00238 -0.04441 D62 1.45192 0.00001 -0.00033 0.00082 0.00049 1.45241 D63 -2.69745 0.00001 -0.00048 0.00080 0.00032 -2.69713 D64 -0.65660 0.00001 -0.00050 0.00080 0.00030 -0.65630 D65 -1.58424 -0.00001 0.00040 0.00039 0.00079 -1.58345 D66 0.54957 -0.00000 0.00026 0.00037 0.00062 0.55019 D67 2.59043 -0.00000 0.00023 0.00037 0.00060 2.59102 D68 0.04580 -0.00000 0.00127 -0.00001 0.00126 0.04706 D69 -3.08757 -0.00000 0.00156 -0.00012 0.00144 -3.08613 D70 3.08180 0.00001 0.00053 0.00042 0.00096 3.08275 D71 -0.05158 0.00001 0.00083 0.00032 0.00114 -0.05044 D72 0.05172 -0.00005 -0.00267 -0.00205 -0.00472 0.04700 D73 -3.09338 -0.00005 -0.00233 -0.00164 -0.00397 -3.09735 D74 3.11112 0.00003 0.00275 0.00158 0.00432 3.11544 D75 -0.03398 0.00003 0.00309 0.00199 0.00507 -0.02890 D76 2.87147 0.00000 0.00212 0.00076 0.00287 2.87434 D77 0.81848 0.00004 0.00193 0.00068 0.00262 0.82110 D78 -1.31826 -0.00004 0.00206 0.00067 0.00273 -1.31552 D79 -0.39532 0.00002 0.00265 0.00067 0.00331 -0.39201 D80 -2.44831 0.00005 0.00246 0.00059 0.00307 -2.44524 D81 1.69814 -0.00003 0.00260 0.00058 0.00318 1.70132 D82 -0.10110 -0.00001 0.00000 -0.00021 -0.00020 -0.10130 D83 3.05000 -0.00002 0.00028 -0.00015 0.00013 3.05013 D84 -3.13750 -0.00001 -0.00047 -0.00014 -0.00061 -3.13811 D85 0.01360 -0.00002 -0.00020 -0.00008 -0.00028 0.01332 D86 -3.05586 -0.00001 -0.00033 0.00065 0.00033 -3.05554 D87 0.09675 -0.00002 -0.00034 0.00012 -0.00021 0.09655 D88 -0.01766 0.00002 0.00008 0.00057 0.00065 -0.01701 D89 3.13496 0.00001 0.00007 0.00004 0.00011 3.13507 D90 3.13789 0.00001 0.00015 0.00041 0.00055 3.13844 D91 -0.00418 0.00001 -0.00022 0.00073 0.00051 -0.00367 D92 0.01350 -0.00002 0.00008 -0.00080 -0.00071 0.01278 D93 -3.13972 -0.00001 0.00009 -0.00024 -0.00015 -3.13986 D94 3.13152 0.00001 0.00058 0.00052 0.00110 3.13261 D95 -0.00674 0.00000 0.00025 0.00013 0.00038 -0.00636 D96 0.00321 -0.00000 -0.00002 -0.00005 -0.00007 0.00314 D97 -3.13808 0.00001 -0.00010 0.00019 0.00008 -3.13800 D98 -3.13624 -0.00001 0.00031 0.00022 0.00053 -3.13571 D99 -0.00601 0.00000 -0.00001 0.00015 0.00013 -0.00588 D100 0.00311 0.00000 -0.00010 -0.00009 -0.00019 0.00293 D101 -3.13879 -0.00001 -0.00002 -0.00032 -0.00034 -3.13913 D102 -0.69415 0.00002 -0.00254 -0.00098 -0.00352 -0.69767 D103 -2.88549 0.00002 -0.00263 -0.00111 -0.00374 -2.88923 D104 1.32163 0.00002 -0.00227 -0.00115 -0.00342 1.31821 D105 1.38960 -0.00001 -0.00231 -0.00101 -0.00332 1.38628 D106 -0.80174 -0.00000 -0.00240 -0.00114 -0.00354 -0.80529 D107 -2.87781 0.00000 -0.00204 -0.00119 -0.00322 -2.88103 D108 -2.75136 -0.00001 -0.00235 -0.00088 -0.00323 -2.75459 D109 1.34048 -0.00001 -0.00244 -0.00101 -0.00345 1.33703 D110 -0.73558 -0.00001 -0.00207 -0.00106 -0.00313 -0.73871 D111 -2.91486 -0.00010 -0.00078 0.00008 -0.00070 -2.91556 D112 -0.88322 0.00001 -0.00113 0.00014 -0.00099 -0.88421 D113 1.23090 -0.00006 -0.00116 0.00009 -0.00107 1.22983 D114 1.25683 -0.00007 -0.00082 0.00022 -0.00061 1.25622 D115 -2.99472 0.00004 -0.00117 0.00028 -0.00090 -2.99561 D116 -0.88060 -0.00002 -0.00120 0.00023 -0.00097 -0.88157 D117 -0.86103 -0.00007 -0.00067 -0.00001 -0.00068 -0.86171 D118 1.17061 0.00004 -0.00102 0.00005 -0.00097 1.16964 D119 -2.99845 -0.00003 -0.00104 -0.00000 -0.00105 -2.99950 D120 -0.94007 0.00002 0.00024 -0.00065 -0.00041 -0.94048 D121 -3.03767 0.00002 0.00025 -0.00072 -0.00047 -3.03814 D122 1.15714 0.00002 0.00018 -0.00073 -0.00054 1.15660 D123 1.08461 -0.00002 0.00039 -0.00087 -0.00048 1.08413 D124 -1.01298 -0.00002 0.00040 -0.00094 -0.00054 -1.01352 D125 -3.10136 -0.00002 0.00034 -0.00095 -0.00061 -3.10197 D126 -3.08010 0.00000 0.00013 -0.00071 -0.00059 -3.08069 D127 1.10549 0.00001 0.00014 -0.00078 -0.00065 1.10484 D128 -0.98289 0.00000 0.00007 -0.00079 -0.00072 -0.98361 D129 1.00295 0.00001 -0.00087 0.00007 -0.00079 1.00216 D130 3.09255 0.00001 -0.00100 0.00006 -0.00094 3.09160 D131 -1.10668 0.00001 -0.00112 0.00014 -0.00098 -1.10766 D132 -0.99238 0.00000 -0.00089 0.00031 -0.00059 -0.99297 D133 1.09721 0.00000 -0.00103 0.00029 -0.00074 1.09647 D134 -3.10202 0.00000 -0.00115 0.00037 -0.00077 -3.10279 D135 -3.11199 -0.00001 -0.00091 0.00009 -0.00081 -3.11281 D136 -1.02240 -0.00001 -0.00104 0.00007 -0.00096 -1.02336 D137 1.06156 -0.00001 -0.00116 0.00016 -0.00100 1.06056 D138 -0.68938 -0.00000 -0.00062 0.00049 -0.00013 -0.68951 D139 2.44981 0.00000 -0.00065 0.00049 -0.00016 2.44965 D140 1.53815 0.00001 -0.00049 0.00054 0.00006 1.53820 D141 -1.60585 0.00001 -0.00052 0.00055 0.00002 -1.60583 D142 -2.68683 0.00000 -0.00069 0.00050 -0.00018 -2.68702 D143 0.45236 0.00000 -0.00072 0.00051 -0.00022 0.45214 D144 3.08717 0.00000 0.00041 -0.00044 -0.00003 3.08714 D145 0.97721 0.00000 0.00049 -0.00041 0.00008 0.97729 D146 -1.10679 0.00000 0.00045 -0.00040 0.00004 -1.10674 D147 -1.10536 -0.00000 0.00049 -0.00044 0.00004 -1.10532 D148 3.06786 0.00000 0.00057 -0.00042 0.00015 3.06801 D149 0.98387 -0.00000 0.00052 -0.00041 0.00012 0.98398 D150 0.98907 -0.00000 0.00046 -0.00043 0.00002 0.98909 D151 -1.12089 -0.00000 0.00054 -0.00041 0.00013 -1.12076 D152 3.07830 -0.00000 0.00049 -0.00040 0.00009 3.07839 D153 -2.99152 -0.00000 0.00126 -0.00041 0.00085 -2.99067 D154 -0.92499 -0.00000 0.00129 -0.00022 0.00107 -0.92392 D155 1.12657 -0.00000 0.00122 -0.00027 0.00095 1.12752 D156 -0.87825 -0.00000 0.00145 -0.00022 0.00123 -0.87702 D157 1.18828 -0.00000 0.00147 -0.00003 0.00145 1.18972 D158 -3.04335 -0.00000 0.00140 -0.00008 0.00133 -3.04202 D159 1.18477 0.00000 0.00146 -0.00024 0.00122 1.18599 D160 -3.03189 0.00000 0.00149 -0.00005 0.00144 -3.03045 D161 -0.98033 0.00000 0.00142 -0.00010 0.00132 -0.97901 D162 1.01983 -0.00028 0.00011 0.00074 0.00086 1.02069 D163 3.07605 -0.00024 0.00029 0.00079 0.00108 3.07713 D164 -1.05634 -0.00013 0.00001 0.00108 0.00108 -1.05526 D165 -1.09478 -0.00003 0.00016 0.00096 0.00113 -1.09364 D166 0.96144 0.00001 0.00035 0.00102 0.00136 0.96280 D167 3.11224 0.00012 0.00006 0.00130 0.00136 3.11360 D168 3.07382 -0.00017 0.00012 0.00093 0.00105 3.07488 D169 -1.15314 -0.00013 0.00030 0.00098 0.00128 -1.15187 D170 0.99765 -0.00001 0.00002 0.00126 0.00128 0.99893 D171 0.63679 -0.00000 -0.00276 -0.00073 -0.00350 0.63329 D172 -2.51297 -0.00000 -0.00305 -0.00063 -0.00368 -2.51665 D173 -1.44627 -0.00001 -0.00304 -0.00095 -0.00399 -1.45026 D174 1.68716 -0.00001 -0.00333 -0.00085 -0.00418 1.68298 D175 2.78033 0.00000 -0.00252 -0.00087 -0.00339 2.77694 D176 -0.36943 0.00000 -0.00281 -0.00076 -0.00357 -0.37301 D177 2.69781 0.00004 -0.00175 -0.00069 -0.00244 2.69537 D178 0.56537 -0.00001 -0.00206 -0.00077 -0.00283 0.56253 D179 -1.38168 0.00004 -0.00196 -0.00071 -0.00267 -1.38435 D180 -1.52188 -0.00009 -0.00163 -0.00062 -0.00226 -1.52414 D181 2.62886 -0.00014 -0.00194 -0.00070 -0.00265 2.62621 D182 0.68181 -0.00010 -0.00184 -0.00065 -0.00249 0.67932 D183 0.60554 0.00002 -0.00182 -0.00067 -0.00249 0.60306 D184 -1.52690 -0.00003 -0.00213 -0.00075 -0.00288 -1.52978 D185 2.80924 0.00001 -0.00202 -0.00070 -0.00272 2.80652 D186 -1.50415 -0.00003 0.00121 0.00065 0.00186 -1.50230 D187 0.50196 0.00002 0.00124 0.00062 0.00186 0.50382 D188 2.61430 -0.00004 0.00122 0.00061 0.00183 2.61612 D189 2.66861 0.00010 0.00083 0.00068 0.00151 2.67012 D190 -1.60847 0.00014 0.00086 0.00065 0.00151 -1.60695 D191 0.50387 0.00009 0.00084 0.00064 0.00148 0.50535 D192 0.53372 -0.00002 0.00110 0.00049 0.00158 0.53530 D193 2.53983 0.00002 0.00113 0.00046 0.00159 2.54142 D194 -1.63101 -0.00003 0.00111 0.00045 0.00155 -1.62946 D195 -0.75941 -0.00000 0.00010 0.00008 0.00018 -0.75923 D196 -2.79499 -0.00000 0.00044 -0.00002 0.00042 -2.79457 D197 1.35277 0.00002 0.00047 -0.00003 0.00044 1.35321 D198 1.40519 0.00001 0.00017 0.00018 0.00035 1.40554 D199 -0.63039 0.00001 0.00050 0.00008 0.00059 -0.62980 D200 -2.76581 0.00004 0.00054 0.00006 0.00061 -2.76520 D201 -2.92542 -0.00001 0.00010 0.00026 0.00036 -2.92505 D202 1.32218 -0.00001 0.00044 0.00017 0.00061 1.32279 D203 -0.81324 0.00001 0.00048 0.00015 0.00062 -0.81261 D204 0.00706 -0.00000 -0.00106 -0.00014 -0.00120 0.00585 D205 -3.13404 -0.00001 -0.00068 -0.00048 -0.00116 -3.13520 D206 -3.13801 -0.00000 -0.00072 0.00027 -0.00046 -3.13847 D207 0.00408 -0.00000 -0.00034 -0.00007 -0.00041 0.00367 D208 -0.00618 0.00001 0.00026 -0.00040 -0.00013 -0.00631 D209 3.13503 0.00001 -0.00003 -0.00013 -0.00017 3.13486 D210 -3.13853 -0.00000 0.00053 -0.00034 0.00019 -3.13834 D211 0.00268 0.00000 0.00023 -0.00008 0.00016 0.00283 Item Value Threshold Converged? Maximum Force 0.000674 0.002500 YES RMS Force 0.000091 0.001667 YES Maximum Displacement 0.040744 0.010000 NO RMS Displacement 0.007995 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H36N7O16P3S)] Deg. of freedom 246 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -12.170966 -1.758323 -1.871453 2 15 0 0.769513 4.099249 -0.652161 3 15 0 3.340638 3.143938 -0.937807 4 15 0 8.105056 -1.761882 0.266839 5 8 0 1.948703 3.096215 -0.052226 6 8 0 -0.433472 3.984789 0.354398 7 8 0 4.306259 2.119552 -0.202503 8 8 0 6.542077 -2.130981 0.281132 9 8 0 0.287761 3.342080 -1.977425 10 8 0 3.976444 4.553566 -0.568254 11 8 0 8.688009 -2.796923 1.349942 12 8 0 8.566345 -2.393137 -1.141917 13 8 0 -1.391536 0.584472 2.547127 14 8 0 4.550586 -3.568444 -0.865528 15 8 0 4.037622 -0.469816 0.895038 16 8 0 1.324435 5.466324 -0.824274 17 8 0 3.029225 2.849587 -2.364696 18 8 0 8.456278 -0.338828 0.481216 19 8 0 -3.528789 -0.699234 1.283265 20 8 0 -8.859245 -0.454651 1.394171 21 7 0 -4.908285 0.846484 2.192533 22 7 0 -8.293705 -1.222013 -0.670835 23 7 0 -2.265410 -3.001149 -0.031244 24 7 0 2.175829 -1.811288 0.530652 25 7 0 0.050969 -1.200845 0.934293 26 7 0 -0.601209 -4.400998 -0.845137 27 7 0 1.754896 -3.926668 -0.642796 28 6 0 -2.163799 2.288921 0.895827 29 6 0 -2.492659 1.337155 2.108165 30 6 0 -10.608401 -0.851656 -1.487672 31 6 0 -0.765633 2.853105 1.219534 32 6 0 -9.582992 -1.847801 -0.931683 33 6 0 -6.122618 0.057416 2.007544 34 6 0 4.813650 0.967899 -0.922200 35 6 0 -6.664351 0.120168 0.572331 36 6 0 -2.134944 1.540397 -0.449426 37 6 0 -3.192924 3.432900 0.838695 38 6 0 3.639037 -1.797230 0.621590 39 6 0 5.180785 -0.104914 0.094391 40 6 0 4.340984 -2.206686 -0.694391 41 6 0 5.646861 -1.407571 -0.583121 42 6 0 -3.682381 0.400474 1.820870 43 6 0 -8.039389 -0.540915 0.486055 44 6 0 -0.960926 -3.265619 -0.202783 45 6 0 1.376800 -2.806840 -0.000207 46 6 0 0.065249 -2.405756 0.256635 47 6 0 1.318267 -0.887256 1.085599 48 6 0 0.696868 -4.657229 -1.023982 49 1 0 -12.895776 -0.672277 -2.213193 50 1 0 1.085138 3.125374 -2.520736 51 1 0 3.273099 5.245790 -0.648223 52 1 0 8.829860 -2.351539 2.201892 53 1 0 9.402978 -1.997096 -1.438356 54 1 0 -1.174246 -0.127770 1.899356 55 1 0 3.651526 -3.973393 -0.916006 56 1 0 -4.976239 1.735953 2.666136 57 1 0 -7.599388 -1.215328 -1.404432 58 1 0 -2.929974 -3.687961 -0.355852 59 1 0 -2.594810 -2.174237 0.463559 60 1 0 -2.756067 1.984543 2.956339 61 1 0 -10.801236 -0.081874 -0.736930 62 1 0 -10.224359 -0.380779 -2.397789 63 1 0 -0.730396 3.258184 2.233942 64 1 0 0.001638 2.087602 1.125401 65 1 0 -9.426839 -2.672254 -1.635092 66 1 0 -9.948075 -2.264288 0.010506 67 1 0 -6.885631 0.423098 2.696876 68 1 0 -5.897504 -0.979390 2.273349 69 1 0 4.063135 0.621621 -1.637079 70 1 0 5.711674 1.274192 -1.468368 71 1 0 -6.779838 1.171002 0.273830 72 1 0 -5.946304 -0.338300 -0.115717 73 1 0 -3.215707 4.004590 1.775772 74 1 0 -1.455465 0.682966 -0.416299 75 1 0 -1.802240 2.207481 -1.249112 76 1 0 -3.129576 1.167643 -0.713700 77 1 0 -2.947964 4.129943 0.032947 78 1 0 -4.199035 3.043769 0.648354 79 1 0 3.948981 -2.469490 1.431788 80 1 0 5.951823 0.282564 0.764099 81 1 0 3.764443 -1.762532 -1.524758 82 1 0 6.117054 -1.255177 -1.559062 83 1 0 1.693764 -0.002483 1.577335 84 1 0 0.926797 -5.581543 -1.549208 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0815008 0.0209669 0.0179064 808 basis functions, 1584 primitive gaussians, 808 cartesian basis functions 200 alpha electrons 200 beta electrons nuclear repulsion energy 7640.5420402920 Hartrees. NAtoms= 84 NActive= 84 NUniq= 84 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) (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) (A) (A) (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= 9.98D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -3831.30204494 A.U. after 10 cycles Convg = 0.3543D-08 -V/T = 2.0071 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000621563 RMS 0.000061329 Step number 84 out of a maximum of 457 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.82D+00 RLast= 3.95D-02 DXMaxT set to 2.50D-01 Eigenvalues --- 0.00075 0.00195 0.00238 0.00268 0.00272 Eigenvalues --- 0.00293 0.00343 0.00373 0.00456 0.00547 Eigenvalues --- 0.00642 0.00706 0.00737 0.00894 0.01002 Eigenvalues --- 0.01273 0.01321 0.01658 0.01738 0.01854 Eigenvalues --- 0.01942 0.02017 0.02092 0.02170 0.02203 Eigenvalues --- 0.02227 0.02356 0.02380 0.02473 0.02551 Eigenvalues --- 0.02561 0.02659 0.02769 0.02864 0.02908 Eigenvalues --- 0.02957 0.03150 0.03260 0.03475 0.03588 Eigenvalues --- 0.03643 0.03830 0.04188 0.04268 0.04450 Eigenvalues --- 0.04498 0.04515 0.04565 0.04616 0.04994 Eigenvalues --- 0.05065 0.05160 0.05184 0.05270 0.05336 Eigenvalues --- 0.05358 0.05396 0.05430 0.05450 0.05480 Eigenvalues --- 0.05514 0.05553 0.05579 0.05600 0.05650 Eigenvalues --- 0.05705 0.05773 0.05816 0.05869 0.06059 Eigenvalues --- 0.06089 0.06526 0.06823 0.06939 0.07416 Eigenvalues --- 0.07629 0.08646 0.09208 0.09292 0.09751 Eigenvalues --- 0.09798 0.09949 0.10426 0.10912 0.11740 Eigenvalues --- 0.12190 0.12309 0.12932 0.12973 0.13090 Eigenvalues --- 0.13265 0.13559 0.13835 0.13971 0.14102 Eigenvalues --- 0.14299 0.14577 0.14998 0.15599 0.15706 Eigenvalues --- 0.15753 0.15855 0.15915 0.15957 0.15983 Eigenvalues --- 0.16004 0.16008 0.16024 0.16032 0.16043 Eigenvalues --- 0.16085 0.16116 0.16147 0.16156 0.16187 Eigenvalues --- 0.16454 0.16529 0.16710 0.17063 0.17427 Eigenvalues --- 0.17529 0.18040 0.18526 0.18699 0.19552 Eigenvalues --- 0.20134 0.20489 0.21070 0.21113 0.21468 Eigenvalues --- 0.21826 0.21925 0.21976 0.22095 0.22137 Eigenvalues --- 0.22400 0.22594 0.22918 0.23210 0.23585 Eigenvalues --- 0.23840 0.24332 0.24856 0.24905 0.25031 Eigenvalues --- 0.25153 0.25309 0.25340 0.25438 0.25847 Eigenvalues --- 0.26019 0.26318 0.26393 0.26511 0.26740 Eigenvalues --- 0.26853 0.27436 0.27491 0.27717 0.28052 Eigenvalues --- 0.28245 0.29279 0.29635 0.30545 0.33358 Eigenvalues --- 0.33872 0.33969 0.34090 0.34153 0.34160 Eigenvalues --- 0.34230 0.34238 0.34292 0.34305 0.34346 Eigenvalues --- 0.34442 0.34474 0.34489 0.34536 0.34546 Eigenvalues --- 0.34575 0.34614 0.34643 0.34677 0.35017 Eigenvalues --- 0.35164 0.35433 0.35977 0.36745 0.37306 Eigenvalues --- 0.38788 0.38991 0.39912 0.40266 0.41602 Eigenvalues --- 0.42287 0.43709 0.44082 0.44381 0.45673 Eigenvalues --- 0.46908 0.47672 0.48274 0.50020 0.50417 Eigenvalues --- 0.50757 0.51386 0.51740 0.52175 0.52714 Eigenvalues --- 0.53297 0.53948 0.55556 0.55832 0.56753 Eigenvalues --- 0.59557 0.61097 0.61129 0.61803 0.64033 Eigenvalues --- 0.64824 0.66346 0.67447 0.69448 0.70548 Eigenvalues --- 0.73901 0.76622 0.77077 0.77195 0.79366 Eigenvalues --- 0.79519 0.88427 0.92212 0.93546 0.94118 Eigenvalues --- 0.96707 0.98199 0.99082 0.99907 1.00527 Eigenvalues --- 1.01163 1.01445 1.03757 1.60503 2.79285 Eigenvalues --- 13.221381000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.414 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.96799 -0.09684 -1.64412 0.27196 0.79217 DIIS coeff's: -0.10154 -0.07518 -0.23357 0.02794 0.10983 DIIS coeff's: 0.00749 0.02590 -0.04653 -0.00669 0.01231 DIIS coeff's: 0.00318 -0.01215 0.03173 -0.03145 -0.00855 DIIS coeff's: -0.00122 0.00735 Cosine: 0.688 > 0.500 Length: 1.710 GDIIS step was calculated using 22 of the last 32 vectors. Iteration 1 RMS(Cart)= 0.01146150 RMS(Int)= 0.00002532 Iteration 2 RMS(Cart)= 0.00007930 RMS(Int)= 0.00000645 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000645 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.49009 0.00000 -0.00003 0.00002 -0.00002 3.49007 R2 2.55052 -0.00000 0.00007 -0.00006 0.00000 2.55052 R3 3.13745 -0.00023 -0.00078 -0.00027 -0.00106 3.13639 R4 2.97200 0.00018 0.00008 0.00001 0.00010 2.97210 R5 3.02457 -0.00002 0.00008 -0.00002 0.00007 3.02464 R6 2.80703 0.00003 0.00007 0.00002 0.00009 2.80712 R7 3.11891 -0.00005 0.00040 0.00007 0.00047 3.11938 R8 3.00131 -0.00016 0.00023 -0.00010 0.00013 3.00144 R9 3.00453 -0.00007 0.00012 -0.00006 0.00006 3.00459 R10 2.81539 -0.00002 -0.00022 -0.00001 -0.00022 2.81517 R11 3.03496 0.00020 -0.00008 -0.00000 -0.00008 3.03488 R12 3.03785 0.00010 0.00002 -0.00001 0.00001 3.03787 R13 3.04467 -0.00002 0.00026 0.00003 0.00028 3.04495 R14 2.79935 -0.00002 0.00002 0.00002 0.00004 2.79938 R15 2.76411 -0.00014 -0.00017 -0.00012 -0.00029 2.76382 R16 2.73959 0.00007 0.00021 0.00007 0.00028 2.73987 R17 2.71994 0.00001 0.00009 -0.00009 0.00000 2.71994 R18 1.86878 -0.00001 -0.00012 -0.00008 -0.00020 1.86859 R19 1.87098 0.00012 -0.00018 0.00008 -0.00010 1.87089 R20 1.83635 -0.00001 -0.00001 -0.00000 -0.00001 1.83634 R21 1.83671 -0.00001 -0.00000 -0.00000 -0.00000 1.83671 R22 2.65350 0.00001 -0.00006 0.00002 -0.00004 2.65346 R23 1.86510 -0.00006 0.00015 -0.00007 0.00008 1.86518 R24 2.62366 0.00001 -0.00003 0.00001 -0.00002 2.62364 R25 1.86580 -0.00003 -0.00006 0.00004 -0.00003 1.86578 R26 2.66958 0.00007 -0.00011 -0.00003 -0.00014 2.66945 R27 2.72606 0.00007 -0.00035 0.00008 -0.00028 2.72579 R28 2.33132 -0.00009 0.00011 -0.00006 0.00005 2.33137 R29 2.31773 0.00003 -0.00009 0.00004 -0.00005 2.31768 R30 2.75891 0.00001 -0.00006 0.00002 -0.00004 2.75887 R31 2.56328 -0.00000 -0.00025 0.00010 -0.00014 2.56313 R32 1.90860 -0.00001 0.00005 -0.00001 0.00004 1.90864 R33 2.75272 -0.00001 0.00001 0.00000 0.00001 2.75274 R34 2.58206 -0.00003 0.00004 -0.00000 0.00003 2.58210 R35 1.90880 -0.00001 -0.00000 0.00001 0.00001 1.90880 R36 2.53607 -0.00003 -0.00036 0.00002 -0.00034 2.53573 R37 1.90734 -0.00002 0.00000 0.00000 0.00000 1.90734 R38 1.92448 -0.00006 0.00020 -0.00007 0.00013 1.92461 R39 2.77052 0.00001 0.00007 0.00015 0.00022 2.77074 R40 2.61260 -0.00006 -0.00001 -0.00003 -0.00004 2.61256 R41 2.60290 0.00004 -0.00006 -0.00003 -0.00009 2.60281 R42 2.61250 0.00006 0.00019 0.00004 0.00023 2.61273 R43 2.48359 0.00005 0.00007 0.00001 0.00009 2.48367 R44 2.55714 0.00000 0.00023 0.00000 0.00023 2.55737 R45 2.52308 -0.00003 -0.00010 -0.00004 -0.00014 2.52294 R46 2.54229 -0.00001 -0.00000 0.00000 -0.00000 2.54229 R47 2.53424 -0.00002 0.00007 -0.00000 0.00007 2.53431 R48 2.97820 0.00000 -0.00028 0.00001 -0.00027 2.97794 R49 2.91408 -0.00003 -0.00015 0.00012 -0.00003 2.91404 R50 2.90970 -0.00001 0.00004 -0.00008 -0.00003 2.90967 R51 2.90984 -0.00000 0.00013 -0.00006 0.00007 2.90991 R52 2.91248 0.00003 0.00022 -0.00004 0.00018 2.91266 R53 2.07689 -0.00001 -0.00001 0.00002 0.00000 2.07689 R54 2.89868 0.00000 -0.00001 -0.00000 -0.00001 2.89866 R55 2.06436 0.00000 0.00003 -0.00000 0.00002 2.06438 R56 2.06796 0.00000 -0.00001 0.00002 0.00001 2.06797 R57 2.06522 -0.00001 0.00009 -0.00002 0.00007 2.06529 R58 2.05586 0.00003 -0.00003 0.00006 0.00003 2.05589 R59 2.06913 0.00000 -0.00000 0.00002 0.00002 2.06915 R60 2.06531 -0.00001 -0.00002 -0.00000 -0.00002 2.06529 R61 2.90136 0.00003 0.00001 -0.00001 -0.00001 2.90135 R62 2.06239 -0.00000 -0.00000 0.00000 -0.00000 2.06239 R63 2.06689 -0.00001 -0.00006 -0.00001 -0.00007 2.06682 R64 2.87783 0.00000 0.00018 -0.00008 0.00010 2.87793 R65 2.06511 -0.00001 0.00001 -0.00001 0.00000 2.06511 R66 2.06885 -0.00001 -0.00008 0.00004 -0.00004 2.06881 R67 2.88776 -0.00002 0.00015 -0.00001 0.00014 2.88790 R68 2.07586 -0.00001 0.00006 -0.00002 0.00004 2.07590 R69 2.06940 0.00000 0.00004 0.00002 0.00006 2.06946 R70 2.06835 0.00001 0.00003 -0.00002 0.00001 2.06836 R71 2.06594 0.00001 0.00009 -0.00006 0.00003 2.06597 R72 2.06843 0.00000 -0.00001 -0.00002 -0.00004 2.06840 R73 2.07480 -0.00000 0.00002 0.00001 0.00002 2.07482 R74 2.06586 -0.00000 -0.00001 0.00001 -0.00000 2.06586 R75 2.07001 -0.00000 -0.00007 0.00002 -0.00005 2.06996 R76 2.92278 -0.00003 0.00032 0.00002 0.00034 2.92313 R77 2.07390 -0.00001 -0.00009 -0.00001 -0.00009 2.07381 R78 2.91114 -0.00003 -0.00012 -0.00008 -0.00020 2.91094 R79 2.06417 0.00001 0.00005 -0.00000 0.00005 2.06422 R80 2.90076 -0.00006 -0.00007 -0.00005 -0.00011 2.90065 R81 2.08657 -0.00001 -0.00002 0.00005 0.00002 2.08659 R82 2.06730 0.00000 -0.00003 0.00000 -0.00003 2.06727 R83 2.67479 0.00004 0.00013 -0.00000 0.00012 2.67491 R84 2.63683 -0.00002 -0.00006 0.00002 -0.00004 2.63679 R85 2.04023 0.00002 0.00005 -0.00001 0.00003 2.04026 R86 2.05545 -0.00001 0.00001 0.00000 0.00002 2.05547 A1 1.68297 0.00001 -0.00008 0.00003 -0.00004 1.68293 A2 1.84215 0.00027 0.00006 0.00024 0.00030 1.84244 A3 1.79997 -0.00004 0.00045 -0.00003 0.00043 1.80041 A4 1.90980 -0.00007 -0.00001 -0.00008 -0.00009 1.90971 A5 1.83929 -0.00012 -0.00023 -0.00003 -0.00026 1.83902 A6 2.01185 -0.00009 0.00003 0.00016 0.00019 2.01205 A7 2.03968 0.00007 -0.00024 -0.00023 -0.00047 2.03921 A8 1.81903 -0.00003 0.00014 -0.00049 -0.00036 1.81867 A9 1.81129 -0.00002 -0.00053 0.00023 -0.00030 1.81098 A10 1.90911 0.00006 -0.00007 -0.00001 -0.00008 1.90903 A11 1.79374 -0.00006 -0.00047 0.00021 -0.00025 1.79349 A12 2.02981 0.00005 0.00022 0.00007 0.00029 2.03010 A13 2.07301 -0.00001 0.00059 -0.00005 0.00053 2.07354 A14 1.77108 -0.00002 -0.00037 -0.00021 -0.00058 1.77050 A15 1.76845 0.00000 -0.00029 -0.00019 -0.00048 1.76797 A16 2.03782 0.00001 0.00057 0.00030 0.00087 2.03869 A17 1.80598 0.00002 0.00107 0.00034 0.00141 1.80739 A18 2.02088 -0.00001 -0.00061 -0.00015 -0.00076 2.02011 A19 2.02087 -0.00000 -0.00029 -0.00009 -0.00038 2.02049 A20 1.96886 -0.00039 0.00044 -0.00015 0.00030 1.96916 A21 2.22503 0.00002 0.00082 0.00032 0.00114 2.22617 A22 2.08901 0.00062 -0.00058 0.00000 -0.00058 2.08842 A23 2.07652 -0.00002 -0.00024 0.00027 0.00003 2.07655 A24 1.89218 0.00004 -0.00002 -0.00000 -0.00002 1.89216 A25 1.89338 0.00004 0.00011 -0.00013 -0.00002 1.89336 A26 1.92679 -0.00002 -0.00066 -0.00024 -0.00090 1.92590 A27 1.93208 -0.00000 -0.00009 -0.00003 -0.00012 1.93197 A28 1.93296 0.00004 0.00038 0.00021 0.00059 1.93354 A29 1.84534 -0.00001 -0.00002 -0.00019 -0.00022 1.84512 A30 1.93247 -0.00004 0.00022 0.00007 0.00022 1.93269 A31 2.14039 -0.00001 0.00004 0.00006 0.00010 2.14049 A32 2.07081 0.00001 0.00005 -0.00002 0.00003 2.07084 A33 2.07016 0.00000 0.00005 0.00000 0.00005 2.07021 A34 2.12998 -0.00000 0.00007 0.00004 0.00011 2.13010 A35 2.07280 0.00000 -0.00005 0.00000 -0.00005 2.07275 A36 2.07566 -0.00000 -0.00004 0.00002 -0.00002 2.07563 A37 2.05420 -0.00001 -0.00001 0.00004 -0.00001 2.05420 A38 2.13710 0.00001 0.00056 0.00010 0.00062 2.13773 A39 2.08957 -0.00000 0.00011 0.00007 0.00014 2.08971 A40 2.22374 -0.00020 -0.00069 -0.00020 -0.00089 2.22285 A41 2.20179 0.00018 0.00065 0.00018 0.00083 2.20262 A42 1.85246 0.00002 0.00004 0.00003 0.00007 1.85253 A43 1.82806 -0.00000 -0.00000 0.00003 0.00002 1.82808 A44 2.07494 0.00001 0.00013 0.00001 0.00013 2.07507 A45 1.94711 0.00001 -0.00016 0.00000 -0.00016 1.94695 A46 1.82210 -0.00002 -0.00007 -0.00001 -0.00007 1.82203 A47 1.96320 0.00002 -0.00010 -0.00007 -0.00017 1.96303 A48 1.91532 -0.00000 0.00024 0.00000 0.00024 1.91556 A49 1.92226 0.00000 0.00014 0.00010 0.00024 1.92250 A50 1.91979 0.00001 -0.00020 -0.00002 -0.00023 1.91956 A51 1.91907 -0.00001 -0.00002 -0.00000 -0.00002 1.91905 A52 1.98293 -0.00003 0.00024 -0.00011 0.00014 1.98306 A53 1.91541 0.00005 0.00040 -0.00014 0.00027 1.91568 A54 1.83635 -0.00001 0.00001 -0.00008 -0.00007 1.83627 A55 1.96570 0.00000 -0.00049 0.00028 -0.00021 1.96548 A56 1.86287 0.00001 0.00001 0.00004 0.00005 1.86292 A57 1.89320 -0.00003 -0.00018 -0.00001 -0.00019 1.89301 A58 1.89874 0.00001 0.00016 -0.00005 0.00011 1.89885 A59 1.91707 -0.00000 -0.00008 -0.00000 -0.00008 1.91699 A60 1.91276 -0.00000 0.00001 -0.00001 0.00000 1.91276 A61 1.90342 -0.00001 0.00008 0.00001 0.00009 1.90351 A62 1.92441 0.00001 -0.00014 0.00008 -0.00006 1.92435 A63 1.90741 -0.00000 -0.00004 -0.00003 -0.00007 1.90734 A64 1.94422 0.00011 0.00055 0.00008 0.00063 1.94485 A65 1.82855 -0.00004 -0.00013 -0.00015 -0.00028 1.82827 A66 1.91035 -0.00002 -0.00024 0.00031 0.00007 1.91043 A67 1.93873 -0.00003 -0.00017 -0.00023 -0.00040 1.93834 A68 1.94320 -0.00002 0.00028 -0.00001 0.00027 1.94347 A69 1.89482 -0.00001 -0.00034 -0.00001 -0.00035 1.89447 A70 1.95799 -0.00000 -0.00012 0.00004 -0.00008 1.95791 A71 1.88840 -0.00000 0.00008 -0.00005 0.00003 1.88843 A72 1.88073 0.00000 -0.00006 0.00003 -0.00003 1.88070 A73 1.92994 0.00001 -0.00004 0.00001 -0.00003 1.92991 A74 1.91415 -0.00001 0.00017 -0.00004 0.00013 1.91428 A75 1.89075 -0.00000 -0.00003 0.00000 -0.00003 1.89072 A76 1.97125 -0.00002 0.00021 -0.00014 0.00006 1.97132 A77 1.89693 0.00000 0.00020 -0.00006 0.00015 1.89708 A78 1.88636 0.00000 -0.00035 -0.00000 -0.00035 1.88601 A79 1.90715 0.00000 0.00008 0.00013 0.00021 1.90736 A80 1.91616 0.00001 -0.00018 0.00010 -0.00008 1.91608 A81 1.88391 -0.00000 0.00004 -0.00004 0.00001 1.88391 A82 1.88873 -0.00042 -0.00092 -0.00035 -0.00127 1.88746 A83 1.91357 0.00020 0.00002 0.00003 0.00004 1.91362 A84 1.88862 0.00007 0.00028 0.00031 0.00060 1.88922 A85 1.95954 0.00011 0.00023 -0.00012 0.00010 1.95964 A86 1.90961 0.00009 0.00042 0.00022 0.00065 1.91026 A87 1.90249 -0.00005 -0.00002 -0.00007 -0.00010 1.90239 A88 1.93113 -0.00000 0.00011 0.00023 0.00034 1.93147 A89 1.90732 -0.00001 0.00034 -0.00003 0.00031 1.90763 A90 1.91651 -0.00000 -0.00003 -0.00002 -0.00004 1.91646 A91 1.87958 0.00001 -0.00005 -0.00001 -0.00006 1.87952 A92 1.95349 0.00000 -0.00017 -0.00015 -0.00032 1.95317 A93 1.87412 0.00000 -0.00019 -0.00003 -0.00022 1.87390 A94 1.94553 0.00000 -0.00010 0.00000 -0.00010 1.94542 A95 1.92639 -0.00000 -0.00009 0.00006 -0.00002 1.92637 A96 1.93849 0.00001 0.00012 -0.00006 0.00006 1.93855 A97 1.88728 -0.00000 0.00002 0.00009 0.00011 1.88739 A98 1.88036 -0.00000 -0.00002 -0.00012 -0.00014 1.88022 A99 1.88360 0.00000 0.00008 0.00002 0.00010 1.88371 A100 1.94877 -0.00001 -0.00002 0.00005 0.00003 1.94880 A101 1.92974 0.00001 -0.00024 0.00002 -0.00022 1.92952 A102 1.93520 0.00000 0.00019 -0.00002 0.00017 1.93536 A103 1.87728 -0.00000 -0.00003 -0.00001 -0.00004 1.87724 A104 1.89043 0.00000 0.00014 -0.00008 0.00005 1.89048 A105 1.87994 -0.00000 -0.00004 0.00005 0.00001 1.87995 A106 1.87822 0.00012 0.00041 0.00010 0.00053 1.87876 A107 1.86022 0.00001 0.00056 0.00007 0.00060 1.86082 A108 1.93157 -0.00003 -0.00033 -0.00000 -0.00033 1.93125 A109 1.97973 -0.00012 -0.00101 -0.00010 -0.00111 1.97862 A110 1.89841 0.00001 0.00002 -0.00002 -0.00000 1.89841 A111 1.91537 0.00001 0.00035 -0.00005 0.00031 1.91568 A112 1.93655 -0.00012 -0.00007 0.00002 -0.00004 1.93651 A113 1.84414 -0.00000 0.00003 -0.00017 -0.00017 1.84396 A114 1.88475 0.00006 -0.00015 -0.00012 -0.00026 1.88449 A115 1.95524 0.00022 0.00061 0.00024 0.00086 1.95610 A116 1.90663 -0.00007 -0.00031 -0.00002 -0.00033 1.90630 A117 1.93483 -0.00008 -0.00013 0.00004 -0.00008 1.93474 A118 2.01867 -0.00001 -0.00039 0.00003 -0.00035 2.01833 A119 1.97263 -0.00001 0.00028 -0.00002 0.00027 1.97291 A120 1.96132 -0.00000 -0.00007 -0.00013 -0.00021 1.96111 A121 1.75850 0.00001 0.00052 0.00001 0.00051 1.75901 A122 1.87172 -0.00000 -0.00011 0.00006 -0.00005 1.87166 A123 1.86430 0.00002 -0.00020 0.00009 -0.00011 1.86419 A124 1.92740 -0.00003 -0.00029 -0.00019 -0.00048 1.92693 A125 1.88704 -0.00000 0.00006 0.00005 0.00012 1.88716 A126 1.91597 0.00001 0.00019 -0.00005 0.00013 1.91610 A127 1.78719 0.00004 -0.00017 0.00005 -0.00014 1.78705 A128 1.98733 -0.00001 0.00006 0.00008 0.00015 1.98748 A129 1.95357 -0.00001 0.00012 0.00006 0.00020 1.95377 A130 2.12354 0.00001 -0.00005 0.00001 -0.00004 2.12350 A131 2.12572 -0.00000 0.00016 -0.00012 0.00003 2.12576 A132 2.03392 -0.00001 -0.00010 0.00012 0.00001 2.03393 A133 2.13832 -0.00000 0.00006 0.00001 0.00006 2.13838 A134 2.12852 -0.00001 0.00014 -0.00001 0.00013 2.12865 A135 2.01631 0.00001 -0.00020 0.00001 -0.00020 2.01612 A136 2.07649 -0.00008 -0.00027 0.00001 -0.00026 2.07624 A137 2.14540 0.00006 0.00039 -0.00003 0.00036 2.14576 A138 2.06129 0.00002 -0.00012 0.00002 -0.00010 2.06119 A139 2.24001 -0.00007 -0.00035 -0.00003 -0.00038 2.23963 A140 1.83960 0.00004 0.00006 0.00002 0.00008 1.83967 A141 2.20353 0.00004 0.00029 0.00001 0.00030 2.20383 A142 2.32003 0.00007 0.00019 0.00009 0.00028 2.32031 A143 1.92886 -0.00002 -0.00007 -0.00005 -0.00012 1.92874 A144 2.03430 -0.00005 -0.00013 -0.00004 -0.00016 2.03414 A145 1.97566 -0.00003 -0.00002 -0.00003 -0.00005 1.97561 A146 2.11383 -0.00001 -0.00013 0.00001 -0.00012 2.11371 A147 2.19364 0.00004 0.00015 0.00001 0.00016 2.19380 A148 2.24518 -0.00001 -0.00000 -0.00001 -0.00001 2.24517 A149 2.01893 0.00001 0.00003 -0.00001 0.00002 2.01895 A150 2.01907 0.00001 -0.00002 0.00001 -0.00001 2.01906 D1 3.05560 -0.00001 0.00036 -0.00109 -0.00073 3.05487 D2 0.97337 -0.00001 0.00021 -0.00107 -0.00086 0.97251 D3 -1.12234 -0.00000 0.00030 -0.00102 -0.00072 -1.12307 D4 -3.08598 -0.00010 0.00091 0.00030 0.00121 -3.08477 D5 1.27135 -0.00005 0.00097 0.00026 0.00123 1.27258 D6 -0.91117 -0.00008 0.00098 0.00060 0.00158 -0.90959 D7 -0.46598 -0.00002 0.00781 0.00184 0.00965 -0.45633 D8 1.43172 0.00001 0.00825 0.00189 0.01014 1.44186 D9 -2.57550 -0.00007 0.00776 0.00167 0.00943 -2.56607 D10 -0.89455 0.00011 -0.00212 0.00005 -0.00207 -0.89661 D11 -2.82253 -0.00013 -0.00227 -0.00019 -0.00246 -2.82499 D12 1.20095 0.00004 -0.00193 -0.00020 -0.00213 1.19882 D13 -3.13462 -0.00009 -0.00063 -0.00003 -0.00066 -3.13528 D14 1.27621 -0.00001 0.00001 -0.00017 -0.00016 1.27604 D15 -0.95279 -0.00002 -0.00032 -0.00025 -0.00057 -0.95336 D16 2.08869 0.00008 -0.00239 -0.00116 -0.00355 2.08514 D17 -2.30913 0.00004 -0.00308 -0.00100 -0.00408 -2.31321 D18 -0.01403 0.00000 -0.00253 -0.00084 -0.00336 -0.01739 D19 -0.84545 -0.00001 -0.00027 0.00012 -0.00015 -0.84560 D20 -2.73669 0.00005 -0.00009 0.00051 0.00042 -2.73627 D21 1.27753 0.00005 -0.00042 0.00026 -0.00016 1.27738 D22 -3.13883 -0.00005 0.00406 0.00057 0.00463 -3.13420 D23 -1.28096 -0.00003 0.00502 0.00082 0.00583 -1.27512 D24 0.93067 -0.00003 0.00478 0.00074 0.00552 0.93619 D25 -1.75722 -0.00005 -0.01273 -0.00391 -0.01665 -1.77387 D26 2.69764 -0.00005 -0.01260 -0.00374 -0.01634 2.68130 D27 0.46749 -0.00006 -0.01267 -0.00379 -0.01645 0.45104 D28 2.80137 -0.00000 -0.00074 -0.00037 -0.00111 2.80026 D29 -1.65150 -0.00002 -0.00094 -0.00055 -0.00149 -1.65298 D30 0.57865 -0.00001 -0.00107 -0.00055 -0.00161 0.57704 D31 -2.08565 -0.00006 0.00198 0.00082 0.00279 -2.08286 D32 2.09990 -0.00005 0.00196 0.00114 0.00310 2.10301 D33 0.07092 -0.00002 0.00254 0.00108 0.00362 0.07454 D34 -2.72668 -0.00012 -0.00954 -0.00286 -0.01240 -2.73908 D35 -0.58412 -0.00012 -0.00984 -0.00322 -0.01306 -0.59717 D36 1.48892 -0.00003 -0.00969 -0.00311 -0.01280 1.47612 D37 -1.49130 0.00003 -0.00190 0.00042 -0.00149 -1.49279 D38 2.84963 -0.00000 -0.00158 0.00042 -0.00115 2.84848 D39 0.71399 0.00001 -0.00189 0.00034 -0.00155 0.71244 D40 -1.26626 0.00002 0.00176 -0.00048 0.00127 -1.26499 D41 0.95181 0.00003 0.00162 -0.00031 0.00131 0.95313 D42 2.98544 0.00002 0.00161 -0.00043 0.00118 2.98663 D43 1.11925 -0.00001 -0.00058 -0.00067 -0.00124 1.11801 D44 3.13355 -0.00002 0.00005 -0.00065 -0.00061 3.13294 D45 -1.03797 0.00001 -0.00005 -0.00066 -0.00071 -1.03868 D46 -2.39084 0.00007 0.00612 0.00099 0.00710 -2.38374 D47 -0.26163 -0.00000 0.00545 0.00096 0.00642 -0.25521 D48 1.82018 0.00000 0.00603 0.00095 0.00697 1.82714 D49 1.96834 0.00022 -0.00414 -0.00077 -0.00492 1.96342 D50 -0.15455 0.00002 -0.00486 -0.00096 -0.00583 -0.16037 D51 -2.22578 0.00009 -0.00465 -0.00086 -0.00551 -2.23129 D52 -1.39708 -0.00001 -0.00180 -0.00026 -0.00206 -1.39914 D53 2.76667 -0.00000 -0.00217 -0.00030 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3.13844 -0.00001 0.00010 -0.00019 -0.00008 3.13836 D91 -0.00367 -0.00002 -0.00023 -0.00030 -0.00053 -0.00420 D92 0.01278 0.00002 0.00009 0.00035 0.00044 0.01322 D93 -3.13986 0.00001 -0.00037 0.00025 -0.00012 -3.13998 D94 3.13261 -0.00000 0.00098 0.00025 0.00122 3.13383 D95 -0.00636 0.00000 0.00049 0.00000 0.00049 -0.00587 D96 0.00314 0.00000 0.00023 -0.00031 -0.00008 0.00306 D97 -3.13800 0.00000 -0.00013 0.00021 0.00008 -3.13791 D98 -3.13571 -0.00001 0.00077 -0.00033 0.00044 -3.13527 D99 -0.00588 -0.00001 0.00009 -0.00020 -0.00011 -0.00598 D100 0.00293 0.00000 -0.00052 0.00039 -0.00013 0.00280 D101 -3.13913 -0.00000 -0.00016 -0.00013 -0.00029 -3.13942 D102 -0.69767 0.00001 -0.00374 -0.00082 -0.00456 -0.70223 D103 -2.88923 -0.00003 -0.00408 -0.00078 -0.00486 -2.89409 D104 1.31821 -0.00001 -0.00359 -0.00095 -0.00454 1.31367 D105 1.38628 0.00001 -0.00366 -0.00074 -0.00440 1.38188 D106 -0.80529 -0.00004 -0.00400 -0.00070 -0.00470 -0.80998 D107 -2.88103 -0.00001 -0.00351 -0.00087 -0.00438 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-0.00047 -2.68749 D143 0.45214 -0.00001 -0.00071 -0.00000 -0.00071 0.45143 D144 3.08714 0.00000 0.00012 -0.00040 -0.00029 3.08685 D145 0.97729 0.00000 0.00012 -0.00038 -0.00026 0.97703 D146 -1.10674 0.00000 0.00008 -0.00037 -0.00029 -1.10703 D147 -1.10532 0.00000 0.00017 -0.00043 -0.00026 -1.10558 D148 3.06801 -0.00000 0.00017 -0.00041 -0.00023 3.06778 D149 0.98398 -0.00000 0.00013 -0.00039 -0.00026 0.98372 D150 0.98909 -0.00000 0.00009 -0.00041 -0.00033 0.98876 D151 -1.12076 -0.00000 0.00009 -0.00039 -0.00030 -1.12106 D152 3.07839 -0.00000 0.00005 -0.00037 -0.00033 3.07807 D153 -2.99067 -0.00000 0.00048 -0.00021 0.00027 -2.99040 D154 -0.92392 0.00000 0.00069 -0.00010 0.00059 -0.92333 D155 1.12752 -0.00000 0.00064 -0.00016 0.00048 1.12799 D156 -0.87702 -0.00001 0.00093 -0.00028 0.00065 -0.87637 D157 1.18972 -0.00001 0.00114 -0.00017 0.00097 1.19069 D158 -3.04202 -0.00001 0.00109 -0.00023 0.00086 -3.04116 D159 1.18599 -0.00000 0.00092 -0.00018 0.00073 1.18672 D160 -3.03045 0.00000 0.00113 -0.00008 0.00105 -3.02940 D161 -0.97901 -0.00000 0.00108 -0.00014 0.00094 -0.97807 D162 1.02069 0.00005 0.00097 0.00105 0.00203 1.02272 D163 3.07713 0.00010 0.00136 0.00100 0.00234 3.07947 D164 -1.05526 0.00010 0.00139 0.00119 0.00259 -1.05267 D165 -1.09364 0.00002 0.00144 0.00133 0.00278 -1.09087 D166 0.96280 0.00007 0.00182 0.00128 0.00309 0.96588 D167 3.11360 0.00007 0.00186 0.00147 0.00333 3.11693 D168 3.07488 -0.00006 0.00102 0.00135 0.00238 3.07726 D169 -1.15187 -0.00001 0.00141 0.00130 0.00269 -1.14917 D170 0.99893 -0.00001 0.00144 0.00149 0.00294 1.00187 D171 0.63329 0.00001 -0.00343 -0.00045 -0.00388 0.62941 D172 -2.51665 0.00000 -0.00398 -0.00022 -0.00420 -2.52085 D173 -1.45026 0.00001 -0.00387 -0.00054 -0.00441 -1.45467 D174 1.68298 0.00001 -0.00442 -0.00031 -0.00473 1.67825 D175 2.77694 0.00000 -0.00351 -0.00041 -0.00392 2.77302 D176 -0.37301 -0.00000 -0.00406 -0.00018 -0.00424 -0.37725 D177 2.69537 -0.00002 -0.00319 -0.00057 -0.00376 2.69162 D178 0.56253 -0.00001 -0.00369 -0.00056 -0.00426 0.55827 D179 -1.38435 -0.00004 -0.00365 -0.00068 -0.00433 -1.38868 D180 -1.52414 0.00006 -0.00289 -0.00045 -0.00335 -1.52748 D181 2.62621 0.00007 -0.00340 -0.00045 -0.00385 2.62236 D182 0.67932 0.00005 -0.00336 -0.00056 -0.00392 0.67540 D183 0.60306 -0.00001 -0.00331 -0.00058 -0.00389 0.59917 D184 -1.52978 0.00001 -0.00382 -0.00057 -0.00439 -1.53417 D185 2.80652 -0.00002 -0.00378 -0.00069 -0.00446 2.80206 D186 -1.50230 -0.00002 0.00240 0.00058 0.00298 -1.49931 D187 0.50382 -0.00002 0.00226 0.00059 0.00285 0.50667 D188 2.61612 -0.00001 0.00233 0.00074 0.00307 2.61919 D189 2.67012 0.00001 0.00213 0.00053 0.00265 2.67277 D190 -1.60695 0.00001 0.00198 0.00054 0.00252 -1.60443 D191 0.50535 0.00002 0.00205 0.00069 0.00274 0.50809 D192 0.53530 0.00000 0.00218 0.00036 0.00254 0.53784 D193 2.54142 0.00001 0.00204 0.00037 0.00240 2.54382 D194 -1.62946 0.00002 0.00211 0.00052 0.00262 -1.62684 D195 -0.75923 0.00001 0.00046 -0.00025 0.00021 -0.75902 D196 -2.79457 0.00002 0.00085 -0.00009 0.00077 -2.79381 D197 1.35321 0.00001 0.00082 -0.00024 0.00057 1.35379 D198 1.40554 -0.00001 0.00048 -0.00022 0.00026 1.40580 D199 -0.62980 0.00001 0.00087 -0.00006 0.00082 -0.62898 D200 -2.76520 -0.00001 0.00083 -0.00022 0.00063 -2.76457 D201 -2.92505 -0.00001 0.00050 -0.00013 0.00037 -2.92468 D202 1.32279 0.00001 0.00089 0.00004 0.00093 1.32372 D203 -0.81261 -0.00000 0.00086 -0.00012 0.00074 -0.81188 D204 0.00585 -0.00001 -0.00168 -0.00022 -0.00190 0.00395 D205 -3.13520 -0.00000 -0.00134 -0.00010 -0.00144 -3.13663 D206 -3.13847 -0.00002 -0.00118 0.00004 -0.00114 -3.13961 D207 0.00367 -0.00001 -0.00083 0.00016 -0.00068 0.00299 D208 -0.00631 0.00002 0.00027 0.00015 0.00042 -0.00589 D209 3.13486 0.00001 0.00000 0.00005 0.00006 3.13491 D210 -3.13834 0.00002 0.00083 0.00004 0.00087 -3.13747 D211 0.00283 0.00001 0.00056 -0.00005 0.00050 0.00334 Item Value Threshold Converged? Maximum Force 0.000622 0.002500 YES RMS Force 0.000061 0.001667 YES Maximum Displacement 0.055492 0.010000 NO RMS Displacement 0.011463 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H36N7O16P3S)] Deg. of freedom 246 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -12.170322 -1.753050 -1.883554 2 15 0 0.766594 4.105540 -0.646470 3 15 0 3.336299 3.146431 -0.932286 4 15 0 8.108248 -1.756346 0.248732 5 8 0 1.941699 3.096247 -0.050579 6 8 0 -0.438679 3.988760 0.357158 7 8 0 4.297501 2.115520 -0.200171 8 8 0 6.546047 -2.128070 0.272177 9 8 0 0.284599 3.357823 -1.977044 10 8 0 3.974004 4.552300 -0.551711 11 8 0 8.699025 -2.793425 1.325639 12 8 0 8.560396 -2.382023 -1.165637 13 8 0 -1.392736 0.585501 2.550000 14 8 0 4.552031 -3.571799 -0.862874 15 8 0 4.043331 -0.474082 0.899578 16 8 0 1.325717 5.471991 -0.810162 17 8 0 3.027992 2.861414 -2.361617 18 8 0 8.459817 -0.333705 0.465395 19 8 0 -3.526881 -0.702165 1.283589 20 8 0 -8.857485 -0.464799 1.389483 21 7 0 -4.909222 0.842689 2.189818 22 7 0 -8.293347 -1.220729 -0.680151 23 7 0 -2.262407 -3.008783 -0.010571 24 7 0 2.179430 -1.814235 0.538015 25 7 0 0.055226 -1.202259 0.942573 26 7 0 -0.598980 -4.409640 -0.823666 27 7 0 1.757251 -3.933805 -0.626873 28 6 0 -2.164572 2.286744 0.895239 29 6 0 -2.494051 1.336183 2.108169 30 6 0 -10.608022 -0.847707 -1.495632 31 6 0 -0.770607 2.858393 1.223845 32 6 0 -9.582475 -1.845824 -0.943468 33 6 0 -6.122549 0.052470 2.003318 34 6 0 4.800492 0.964718 -0.924601 35 6 0 -6.664036 0.116664 0.568079 36 6 0 -2.126485 1.535189 -0.448073 37 6 0 -3.198685 3.425880 0.830916 38 6 0 3.642951 -1.800816 0.625825 39 6 0 5.179027 -0.106037 0.090055 40 6 0 4.340454 -2.210232 -0.692741 41 6 0 5.644932 -1.407977 -0.588711 42 6 0 -3.682404 0.397874 1.820020 43 6 0 -8.038514 -0.545529 0.480098 44 6 0 -0.958201 -3.272215 -0.184408 45 6 0 1.379635 -2.811929 0.012417 46 6 0 0.068459 -2.410146 0.269964 47 6 0 1.322796 -0.888079 1.090738 48 6 0 0.698809 -4.666026 -1.003830 49 1 0 -12.895474 -0.665601 -2.220071 50 1 0 1.081917 3.143848 -2.521334 51 1 0 3.272376 5.246470 -0.629212 52 1 0 8.859289 -2.345804 2.173135 53 1 0 9.393814 -1.982955 -1.467024 54 1 0 -1.172261 -0.126789 1.903295 55 1 0 3.653501 -3.978523 -0.907950 56 1 0 -4.979104 1.733576 2.660511 57 1 0 -7.599361 -1.210250 -1.414020 58 1 0 -2.927097 -3.694796 -0.336612 59 1 0 -2.592290 -2.177947 0.477434 60 1 0 -2.759731 1.984262 2.955109 61 1 0 -10.801302 -0.080981 -0.741864 62 1 0 -10.223822 -0.373013 -2.403703 63 1 0 -0.742611 3.266993 2.237106 64 1 0 0.000730 2.096136 1.136697 65 1 0 -9.426136 -2.667485 -1.650110 66 1 0 -9.947414 -2.266111 -0.002925 67 1 0 -6.886153 0.415830 2.693223 68 1 0 -5.895842 -0.984385 2.267405 69 1 0 4.043705 0.616310 -1.631794 70 1 0 5.692432 1.272315 -1.479891 71 1 0 -6.780263 1.167718 0.270560 72 1 0 -5.945455 -0.340398 -0.120396 73 1 0 -3.229092 3.998897 1.766979 74 1 0 -1.443104 0.681066 -0.409912 75 1 0 -1.793571 2.201979 -1.247936 76 1 0 -3.118139 1.156931 -0.715617 77 1 0 -2.952395 4.122801 0.025469 78 1 0 -4.201972 3.032003 0.635663 79 1 0 3.954360 -2.473814 1.434780 80 1 0 5.953434 0.285130 0.753743 81 1 0 3.759194 -1.768649 -1.521203 82 1 0 6.110086 -1.255330 -1.567008 83 1 0 1.699200 -0.001230 1.578056 84 1 0 0.928185 -5.591949 -1.526474 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0814083 0.0209681 0.0179011 808 basis functions, 1584 primitive gaussians, 808 cartesian basis functions 200 alpha electrons 200 beta electrons nuclear repulsion energy 7639.6735407713 Hartrees. NAtoms= 84 NActive= 84 NUniq= 84 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) (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) (A) (A) (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= 9.98D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -3831.30204886 A.U. after 10 cycles Convg = 0.4077D-08 -V/T = 2.0071 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000885948 RMS 0.000117142 Step number 85 out of a maximum of 457 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.79D+00 RLast= 5.58D-02 DXMaxT set to 2.50D-01 Eigenvalues --- 0.00067 0.00191 0.00237 0.00268 0.00272 Eigenvalues --- 0.00293 0.00329 0.00381 0.00456 0.00524 Eigenvalues --- 0.00612 0.00703 0.00736 0.00893 0.00984 Eigenvalues --- 0.01261 0.01331 0.01646 0.01686 0.01838 Eigenvalues --- 0.01861 0.01988 0.02092 0.02156 0.02201 Eigenvalues --- 0.02228 0.02356 0.02385 0.02450 0.02552 Eigenvalues --- 0.02568 0.02657 0.02756 0.02866 0.02892 Eigenvalues --- 0.02981 0.03144 0.03244 0.03480 0.03610 Eigenvalues --- 0.03632 0.03835 0.04130 0.04275 0.04452 Eigenvalues --- 0.04497 0.04516 0.04558 0.04618 0.04994 Eigenvalues --- 0.05065 0.05163 0.05180 0.05273 0.05339 Eigenvalues --- 0.05358 0.05402 0.05427 0.05448 0.05479 Eigenvalues --- 0.05514 0.05545 0.05578 0.05590 0.05651 Eigenvalues --- 0.05709 0.05773 0.05810 0.05871 0.06058 Eigenvalues --- 0.06088 0.06521 0.06818 0.06936 0.07422 Eigenvalues --- 0.07632 0.08642 0.09204 0.09288 0.09737 Eigenvalues --- 0.09792 0.09962 0.10400 0.10913 0.11723 Eigenvalues --- 0.12190 0.12319 0.12834 0.12967 0.12997 Eigenvalues --- 0.13267 0.13562 0.13833 0.13993 0.14102 Eigenvalues --- 0.14293 0.14567 0.14995 0.15587 0.15646 Eigenvalues --- 0.15759 0.15861 0.15894 0.15958 0.15981 Eigenvalues --- 0.16000 0.16011 0.16025 0.16035 0.16037 Eigenvalues --- 0.16086 0.16107 0.16147 0.16170 0.16190 Eigenvalues --- 0.16461 0.16532 0.16709 0.17043 0.17433 Eigenvalues --- 0.17520 0.18043 0.18490 0.18706 0.19543 Eigenvalues --- 0.20109 0.20481 0.21071 0.21133 0.21465 Eigenvalues --- 0.21813 0.21924 0.22014 0.22126 0.22133 Eigenvalues --- 0.22393 0.22598 0.22920 0.23131 0.23653 Eigenvalues --- 0.23779 0.24326 0.24853 0.24904 0.25018 Eigenvalues --- 0.25165 0.25204 0.25316 0.25475 0.25777 Eigenvalues --- 0.26004 0.26088 0.26326 0.26445 0.26724 Eigenvalues --- 0.26776 0.27259 0.27435 0.27740 0.28055 Eigenvalues --- 0.28078 0.29483 0.29674 0.30015 0.32892 Eigenvalues --- 0.33873 0.33964 0.34082 0.34153 0.34160 Eigenvalues --- 0.34226 0.34238 0.34293 0.34306 0.34343 Eigenvalues --- 0.34441 0.34460 0.34489 0.34518 0.34538 Eigenvalues --- 0.34577 0.34612 0.34643 0.34676 0.34964 Eigenvalues --- 0.35155 0.35380 0.35969 0.36703 0.37396 Eigenvalues --- 0.38717 0.38893 0.39806 0.40232 0.41632 Eigenvalues --- 0.42288 0.43648 0.44083 0.44374 0.45610 Eigenvalues --- 0.46922 0.47688 0.48299 0.50053 0.50590 Eigenvalues --- 0.50785 0.51316 0.51714 0.52172 0.52820 Eigenvalues --- 0.53322 0.53931 0.55505 0.55837 0.56289 Eigenvalues --- 0.59428 0.61104 0.61136 0.61836 0.64137 Eigenvalues --- 0.64922 0.66284 0.67729 0.69522 0.70509 Eigenvalues --- 0.73907 0.76611 0.77066 0.77421 0.79042 Eigenvalues --- 0.79540 0.87006 0.92251 0.93627 0.94097 Eigenvalues --- 0.96584 0.97714 0.98583 0.99104 1.00450 Eigenvalues --- 1.00926 1.01509 1.03893 1.61172 2.81580 Eigenvalues --- 14.056841000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.359 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.99160 -0.78256 -0.90998 0.43227 0.51000 DIIS coeff's: -0.20264 0.09616 -0.08318 -0.00730 -0.04481 DIIS coeff's: -0.09823 0.10558 0.01734 -0.03117 -0.00781 DIIS coeff's: 0.02599 -0.01703 0.02091 0.00327 -0.01915 DIIS coeff's: -0.00656 0.00206 0.01709 -0.01187 Cosine: 0.515 > 0.500 Length: 2.269 GDIIS step was calculated using 24 of the last 33 vectors. Iteration 1 RMS(Cart)= 0.01002272 RMS(Int)= 0.00002166 Iteration 2 RMS(Cart)= 0.00008642 RMS(Int)= 0.00000719 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000719 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.49007 0.00000 -0.00001 0.00002 0.00001 3.49008 R2 2.55052 -0.00000 0.00000 -0.00001 -0.00001 2.55051 R3 3.13639 -0.00004 -0.00094 -0.00011 -0.00104 3.13535 R4 2.97210 0.00016 0.00013 0.00005 0.00018 2.97228 R5 3.02464 0.00001 0.00005 -0.00001 0.00004 3.02468 R6 2.80712 0.00004 0.00009 0.00003 0.00012 2.80724 R7 3.11938 -0.00002 0.00022 0.00010 0.00032 3.11971 R8 3.00144 -0.00013 -0.00010 -0.00003 -0.00013 3.00132 R9 3.00459 -0.00014 -0.00006 -0.00008 -0.00014 3.00445 R10 2.81517 0.00001 -0.00017 0.00003 -0.00014 2.81503 R11 3.03488 0.00015 0.00006 0.00000 0.00006 3.03494 R12 3.03787 0.00010 0.00006 0.00004 0.00010 3.03797 R13 3.04495 -0.00001 0.00020 0.00003 0.00023 3.04518 R14 2.79938 -0.00002 0.00001 0.00000 0.00001 2.79939 R15 2.76382 -0.00014 -0.00043 -0.00007 -0.00050 2.76332 R16 2.73987 0.00010 0.00022 0.00007 0.00029 2.74016 R17 2.71994 -0.00001 0.00003 -0.00007 -0.00004 2.71990 R18 1.86859 -0.00002 -0.00020 -0.00001 -0.00022 1.86837 R19 1.87089 0.00018 0.00009 0.00010 0.00019 1.87107 R20 1.83634 -0.00001 -0.00003 0.00001 -0.00002 1.83632 R21 1.83671 -0.00002 -0.00003 0.00001 -0.00002 1.83669 R22 2.65346 0.00000 -0.00004 -0.00004 -0.00009 2.65337 R23 1.86518 -0.00008 -0.00008 -0.00002 -0.00010 1.86509 R24 2.62364 0.00003 0.00006 0.00005 0.00010 2.62375 R25 1.86578 -0.00003 -0.00004 -0.00001 -0.00005 1.86572 R26 2.66945 0.00025 -0.00006 -0.00008 -0.00015 2.66930 R27 2.72579 0.00022 -0.00005 0.00012 0.00006 2.72585 R28 2.33137 -0.00018 -0.00008 -0.00002 -0.00011 2.33126 R29 2.31768 0.00004 -0.00001 0.00002 0.00001 2.31769 R30 2.75887 0.00002 0.00001 0.00001 0.00001 2.75888 R31 2.56313 0.00003 -0.00005 0.00009 0.00004 2.56318 R32 1.90864 -0.00003 -0.00001 -0.00000 -0.00001 1.90863 R33 2.75274 -0.00002 -0.00003 -0.00001 -0.00003 2.75270 R34 2.58210 -0.00003 0.00001 -0.00002 -0.00001 2.58208 R35 1.90880 -0.00001 -0.00001 0.00001 -0.00000 1.90880 R36 2.53573 -0.00003 -0.00019 0.00006 -0.00013 2.53560 R37 1.90734 -0.00002 -0.00002 -0.00001 -0.00003 1.90731 R38 1.92461 -0.00012 -0.00010 -0.00001 -0.00011 1.92450 R39 2.77074 -0.00001 0.00031 0.00003 0.00035 2.77109 R40 2.61256 -0.00013 -0.00013 -0.00003 -0.00016 2.61240 R41 2.60281 0.00006 0.00000 -0.00003 -0.00002 2.60279 R42 2.61273 0.00009 0.00023 -0.00000 0.00022 2.61295 R43 2.48367 0.00013 0.00009 0.00002 0.00011 2.48378 R44 2.55737 -0.00003 0.00016 -0.00006 0.00010 2.55747 R45 2.52294 -0.00005 -0.00012 0.00002 -0.00010 2.52284 R46 2.54229 0.00000 -0.00001 0.00000 -0.00001 2.54228 R47 2.53431 -0.00007 0.00002 -0.00001 0.00001 2.53432 R48 2.97794 -0.00000 -0.00032 -0.00003 -0.00035 2.97759 R49 2.91404 -0.00006 -0.00006 0.00001 -0.00005 2.91399 R50 2.90967 -0.00001 -0.00003 -0.00002 -0.00005 2.90962 R51 2.90991 -0.00000 0.00001 0.00000 0.00001 2.90992 R52 2.91266 -0.00001 0.00017 -0.00004 0.00013 2.91278 R53 2.07689 -0.00001 -0.00002 0.00002 0.00000 2.07690 R54 2.89866 0.00000 -0.00002 0.00002 -0.00000 2.89866 R55 2.06438 0.00000 0.00001 0.00001 0.00002 2.06440 R56 2.06797 0.00000 0.00001 -0.00001 0.00001 2.06797 R57 2.06529 -0.00001 0.00006 0.00000 0.00006 2.06535 R58 2.05589 0.00003 0.00008 0.00001 0.00010 2.05598 R59 2.06915 0.00000 0.00001 0.00002 0.00003 2.06918 R60 2.06529 -0.00001 -0.00002 -0.00001 -0.00003 2.06526 R61 2.90135 0.00002 0.00005 -0.00000 0.00005 2.90140 R62 2.06239 -0.00000 -0.00002 0.00001 -0.00000 2.06239 R63 2.06682 -0.00001 -0.00007 -0.00001 -0.00008 2.06674 R64 2.87793 0.00002 0.00014 -0.00015 -0.00001 2.87792 R65 2.06511 -0.00000 -0.00001 0.00001 -0.00000 2.06511 R66 2.06881 -0.00001 -0.00007 0.00002 -0.00005 2.06876 R67 2.88790 -0.00005 0.00003 -0.00005 -0.00002 2.88788 R68 2.07590 -0.00001 -0.00000 0.00000 -0.00000 2.07590 R69 2.06946 0.00000 0.00004 0.00001 0.00004 2.06950 R70 2.06836 0.00000 0.00003 -0.00001 0.00003 2.06839 R71 2.06597 0.00001 0.00005 -0.00003 0.00003 2.06599 R72 2.06840 0.00001 -0.00004 0.00003 -0.00001 2.06839 R73 2.07482 0.00000 0.00002 0.00002 0.00004 2.07485 R74 2.06586 -0.00000 -0.00001 0.00000 -0.00001 2.06586 R75 2.06996 -0.00001 -0.00006 -0.00000 -0.00006 2.06990 R76 2.92313 -0.00007 0.00035 -0.00002 0.00033 2.92346 R77 2.07381 -0.00001 -0.00011 -0.00001 -0.00011 2.07369 R78 2.91094 -0.00006 -0.00019 -0.00005 -0.00024 2.91070 R79 2.06422 0.00001 0.00003 -0.00002 0.00002 2.06424 R80 2.90065 -0.00023 -0.00028 0.00001 -0.00026 2.90039 R81 2.08659 -0.00001 -0.00001 0.00000 -0.00000 2.08659 R82 2.06727 0.00000 -0.00001 0.00001 -0.00000 2.06727 R83 2.67491 0.00009 0.00005 0.00006 0.00010 2.67502 R84 2.63679 -0.00007 0.00002 0.00000 0.00002 2.63681 R85 2.04026 0.00001 0.00003 -0.00002 0.00001 2.04026 R86 2.05547 -0.00001 -0.00002 0.00001 -0.00001 2.05545 A1 1.68293 0.00001 0.00000 0.00002 0.00002 1.68296 A2 1.84244 0.00047 0.00044 -0.00009 0.00034 1.84279 A3 1.80041 -0.00004 0.00034 0.00003 0.00037 1.80078 A4 1.90971 -0.00013 -0.00011 0.00014 0.00003 1.90974 A5 1.83902 -0.00000 -0.00045 0.00010 -0.00035 1.83867 A6 2.01205 -0.00030 -0.00005 -0.00006 -0.00011 2.01194 A7 2.03921 0.00008 -0.00007 -0.00011 -0.00018 2.03903 A8 1.81867 0.00030 -0.00014 -0.00022 -0.00036 1.81831 A9 1.81098 -0.00028 -0.00026 0.00033 0.00007 1.81106 A10 1.90903 0.00018 -0.00006 -0.00007 -0.00013 1.90890 A11 1.79349 -0.00019 0.00001 -0.00002 -0.00001 1.79348 A12 2.03010 0.00003 0.00002 0.00005 0.00007 2.03017 A13 2.07354 -0.00003 0.00035 -0.00007 0.00028 2.07383 A14 1.77050 -0.00003 -0.00052 -0.00019 -0.00072 1.76978 A15 1.76797 0.00000 -0.00043 -0.00005 -0.00048 1.76749 A16 2.03869 0.00001 0.00082 0.00015 0.00097 2.03966 A17 1.80739 0.00002 0.00116 0.00028 0.00144 1.80883 A18 2.02011 -0.00001 -0.00068 -0.00010 -0.00078 2.01934 A19 2.02049 -0.00001 -0.00031 -0.00007 -0.00038 2.02012 A20 1.96916 -0.00082 0.00035 0.00008 0.00042 1.96958 A21 2.22617 0.00061 0.00061 0.00037 0.00099 2.22716 A22 2.08842 0.00089 -0.00089 0.00014 -0.00075 2.08768 A23 2.07655 0.00003 0.00030 0.00015 0.00044 2.07699 A24 1.89216 0.00003 0.00018 -0.00017 0.00001 1.89218 A25 1.89336 0.00002 -0.00011 -0.00007 -0.00018 1.89317 A26 1.92590 -0.00002 -0.00082 -0.00015 -0.00097 1.92493 A27 1.93197 0.00000 -0.00008 -0.00000 -0.00008 1.93188 A28 1.93354 0.00003 0.00077 -0.00006 0.00071 1.93425 A29 1.84512 0.00002 -0.00022 0.00010 -0.00012 1.84500 A30 1.93269 -0.00015 0.00023 -0.00009 0.00004 1.93273 A31 2.14049 -0.00002 -0.00000 -0.00001 -0.00001 2.14049 A32 2.07084 0.00002 0.00005 0.00001 0.00006 2.07090 A33 2.07021 0.00001 0.00005 0.00003 0.00008 2.07029 A34 2.13010 -0.00001 0.00007 0.00000 0.00008 2.13017 A35 2.07275 0.00001 -0.00001 0.00001 0.00000 2.07275 A36 2.07563 0.00000 0.00000 0.00004 0.00004 2.07568 A37 2.05420 -0.00000 0.00001 0.00004 0.00004 2.05424 A38 2.13773 -0.00000 0.00035 0.00004 0.00038 2.13811 A39 2.08971 0.00001 0.00011 0.00000 0.00010 2.08982 A40 2.22285 -0.00057 -0.00082 -0.00012 -0.00094 2.22191 A41 2.20262 0.00054 0.00075 0.00020 0.00095 2.20356 A42 1.85253 0.00003 0.00003 0.00001 0.00003 1.85256 A43 1.82808 0.00001 -0.00008 0.00005 -0.00002 1.82805 A44 2.07507 0.00001 0.00013 -0.00001 0.00012 2.07519 A45 1.94695 0.00003 -0.00007 -0.00001 -0.00008 1.94686 A46 1.82203 -0.00004 -0.00007 -0.00018 -0.00025 1.82177 A47 1.96303 0.00005 -0.00014 -0.00009 -0.00022 1.96281 A48 1.91556 -0.00002 0.00017 0.00012 0.00030 1.91585 A49 1.92250 0.00003 -0.00004 0.00009 0.00004 1.92255 A50 1.91956 -0.00001 -0.00002 -0.00006 -0.00008 1.91948 A51 1.91905 -0.00000 0.00009 0.00011 0.00019 1.91924 A52 1.98306 -0.00008 -0.00008 -0.00009 -0.00017 1.98290 A53 1.91568 0.00008 0.00029 -0.00003 0.00026 1.91594 A54 1.83627 0.00001 -0.00004 -0.00004 -0.00008 1.83619 A55 1.96548 0.00006 -0.00010 0.00019 0.00010 1.96558 A56 1.86292 -0.00000 -0.00001 -0.00004 -0.00005 1.86288 A57 1.89301 -0.00007 -0.00007 -0.00001 -0.00009 1.89292 A58 1.89885 -0.00000 0.00008 -0.00004 0.00005 1.89890 A59 1.91699 0.00000 -0.00005 -0.00000 -0.00005 1.91694 A60 1.91276 -0.00000 0.00001 0.00003 0.00004 1.91280 A61 1.90351 -0.00001 -0.00004 0.00000 -0.00004 1.90348 A62 1.92435 0.00001 0.00007 0.00003 0.00010 1.92445 A63 1.90734 -0.00000 -0.00007 -0.00003 -0.00010 1.90724 A64 1.94485 -0.00005 0.00027 0.00020 0.00047 1.94532 A65 1.82827 -0.00002 -0.00006 0.00004 -0.00002 1.82825 A66 1.91043 0.00007 0.00022 -0.00004 0.00018 1.91060 A67 1.93834 -0.00008 0.00006 -0.00030 -0.00024 1.93810 A68 1.94347 0.00009 -0.00008 0.00007 -0.00001 1.94345 A69 1.89447 -0.00001 -0.00042 0.00002 -0.00040 1.89408 A70 1.95791 0.00001 -0.00004 0.00000 -0.00003 1.95788 A71 1.88843 -0.00001 0.00005 0.00004 0.00009 1.88852 A72 1.88070 0.00000 -0.00002 -0.00005 -0.00007 1.88063 A73 1.92991 0.00001 0.00006 0.00004 0.00010 1.93000 A74 1.91428 -0.00002 -0.00004 -0.00004 -0.00008 1.91420 A75 1.89072 0.00000 -0.00001 0.00002 0.00001 1.89073 A76 1.97132 -0.00003 -0.00011 -0.00002 -0.00012 1.97120 A77 1.89708 0.00000 0.00009 0.00001 0.00010 1.89718 A78 1.88601 0.00001 -0.00015 -0.00005 -0.00020 1.88580 A79 1.90736 0.00001 0.00022 0.00000 0.00022 1.90759 A80 1.91608 0.00001 -0.00004 0.00007 0.00003 1.91611 A81 1.88391 -0.00001 -0.00001 -0.00002 -0.00002 1.88389 A82 1.88746 -0.00017 -0.00119 -0.00024 -0.00144 1.88602 A83 1.91362 0.00026 0.00018 -0.00011 0.00006 1.91368 A84 1.88922 -0.00016 0.00045 0.00016 0.00061 1.88983 A85 1.95964 0.00011 -0.00010 0.00004 -0.00006 1.95958 A86 1.91026 -0.00003 0.00085 0.00010 0.00095 1.91121 A87 1.90239 -0.00002 -0.00016 0.00006 -0.00010 1.90229 A88 1.93147 -0.00003 0.00016 0.00001 0.00016 1.93163 A89 1.90763 -0.00001 0.00016 -0.00010 0.00006 1.90769 A90 1.91646 0.00000 -0.00016 0.00004 -0.00013 1.91634 A91 1.87952 0.00002 0.00007 0.00003 0.00010 1.87961 A92 1.95317 0.00001 -0.00018 0.00000 -0.00017 1.95299 A93 1.87390 0.00000 -0.00004 0.00002 -0.00002 1.87389 A94 1.94542 -0.00001 -0.00011 -0.00000 -0.00011 1.94531 A95 1.92637 0.00001 -0.00004 0.00009 0.00006 1.92643 A96 1.93855 0.00000 0.00014 -0.00010 0.00004 1.93859 A97 1.88739 -0.00000 0.00003 0.00006 0.00008 1.88747 A98 1.88022 0.00000 -0.00014 -0.00003 -0.00017 1.88005 A99 1.88371 -0.00000 0.00012 -0.00002 0.00011 1.88381 A100 1.94880 -0.00000 -0.00005 0.00008 0.00003 1.94883 A101 1.92952 0.00001 -0.00008 -0.00002 -0.00010 1.92942 A102 1.93536 0.00000 0.00014 0.00003 0.00017 1.93553 A103 1.87724 -0.00001 -0.00005 -0.00003 -0.00008 1.87716 A104 1.89048 0.00000 0.00002 -0.00003 -0.00001 1.89047 A105 1.87995 -0.00001 0.00003 -0.00003 0.00000 1.87995 A106 1.87876 0.00037 0.00050 0.00014 0.00066 1.87942 A107 1.86082 0.00005 0.00061 0.00009 0.00065 1.86147 A108 1.93125 -0.00009 -0.00027 -0.00005 -0.00031 1.93094 A109 1.97862 -0.00040 -0.00106 -0.00003 -0.00108 1.97755 A110 1.89841 0.00002 -0.00000 -0.00012 -0.00013 1.89827 A111 1.91568 0.00006 0.00023 -0.00002 0.00022 1.91590 A112 1.93651 -0.00003 -0.00031 -0.00002 -0.00032 1.93618 A113 1.84396 -0.00003 -0.00015 -0.00003 -0.00021 1.84375 A114 1.88449 0.00010 -0.00031 -0.00004 -0.00034 1.88415 A115 1.95610 0.00019 0.00100 0.00019 0.00121 1.95731 A116 1.90630 -0.00011 -0.00023 -0.00009 -0.00033 1.90596 A117 1.93474 -0.00012 -0.00004 -0.00001 -0.00005 1.93469 A118 2.01833 -0.00000 -0.00031 -0.00005 -0.00035 2.01798 A119 1.97291 -0.00007 0.00009 0.00004 0.00015 1.97306 A120 1.96111 -0.00000 -0.00020 -0.00006 -0.00026 1.96085 A121 1.75901 0.00001 0.00054 -0.00003 0.00048 1.75949 A122 1.87166 -0.00000 0.00001 0.00005 0.00006 1.87172 A123 1.86419 0.00007 -0.00005 0.00006 0.00001 1.86421 A124 1.92693 -0.00005 -0.00028 -0.00020 -0.00047 1.92645 A125 1.88716 -0.00008 -0.00013 0.00005 -0.00007 1.88709 A126 1.91610 0.00003 0.00002 0.00004 0.00006 1.91616 A127 1.78705 0.00015 0.00002 -0.00011 -0.00012 1.78693 A128 1.98748 -0.00004 0.00019 0.00006 0.00026 1.98774 A129 1.95377 -0.00002 0.00016 0.00013 0.00031 1.95408 A130 2.12350 -0.00003 0.00005 -0.00008 -0.00003 2.12346 A131 2.12576 0.00002 -0.00010 0.00005 -0.00005 2.12571 A132 2.03393 0.00000 0.00005 0.00003 0.00008 2.03401 A133 2.13838 -0.00000 0.00003 -0.00000 0.00003 2.13841 A134 2.12865 -0.00001 0.00005 -0.00001 0.00004 2.12869 A135 2.01612 0.00002 -0.00008 0.00002 -0.00007 2.01605 A136 2.07624 -0.00014 -0.00034 -0.00001 -0.00034 2.07589 A137 2.14576 0.00009 0.00031 -0.00000 0.00031 2.14607 A138 2.06119 0.00005 0.00002 0.00001 0.00003 2.06123 A139 2.23963 -0.00016 -0.00036 -0.00005 -0.00041 2.23923 A140 1.83967 0.00010 0.00007 0.00005 0.00012 1.83980 A141 2.20383 0.00007 0.00028 0.00000 0.00028 2.20411 A142 2.32031 0.00017 0.00031 0.00008 0.00039 2.32070 A143 1.92874 -0.00005 -0.00005 -0.00007 -0.00012 1.92862 A144 2.03414 -0.00012 -0.00026 -0.00001 -0.00027 2.03387 A145 1.97561 -0.00009 0.00003 -0.00003 -0.00000 1.97561 A146 2.11371 0.00003 -0.00021 0.00002 -0.00019 2.11352 A147 2.19380 0.00006 0.00018 0.00001 0.00019 2.19399 A148 2.24517 -0.00004 -0.00010 0.00002 -0.00008 2.24509 A149 2.01895 0.00002 0.00007 -0.00003 0.00004 2.01900 A150 2.01906 0.00002 0.00003 0.00000 0.00004 2.01910 D1 3.05487 -0.00001 -0.00178 -0.00103 -0.00281 3.05206 D2 0.97251 -0.00000 -0.00175 -0.00101 -0.00277 0.96974 D3 -1.12307 -0.00000 -0.00164 -0.00100 -0.00264 -1.12571 D4 -3.08477 0.00025 0.00078 0.00023 0.00101 -3.08376 D5 1.27258 0.00011 0.00099 0.00015 0.00113 1.27371 D6 -0.90959 0.00011 0.00092 0.00019 0.00111 -0.90848 D7 -0.45633 -0.00009 0.00781 0.00150 0.00931 -0.44702 D8 1.44186 0.00004 0.00818 0.00153 0.00971 1.45158 D9 -2.56607 -0.00008 0.00767 0.00142 0.00909 -2.55698 D10 -0.89661 0.00023 -0.00127 0.00023 -0.00104 -0.89765 D11 -2.82499 -0.00027 -0.00172 0.00028 -0.00144 -2.82643 D12 1.19882 0.00007 -0.00120 0.00036 -0.00084 1.19798 D13 -3.13528 -0.00025 -0.00020 -0.00050 -0.00070 -3.13598 D14 1.27604 -0.00005 -0.00008 -0.00052 -0.00060 1.27545 D15 -0.95336 0.00006 -0.00030 -0.00061 -0.00091 -0.95427 D16 2.08514 0.00060 -0.00317 -0.00104 -0.00421 2.08093 D17 -2.31321 0.00032 -0.00349 -0.00075 -0.00425 -2.31745 D18 -0.01739 0.00014 -0.00300 -0.00082 -0.00382 -0.02121 D19 -0.84560 0.00008 0.00044 0.00013 0.00057 -0.84503 D20 -2.73627 -0.00009 0.00067 0.00027 0.00094 -2.73533 D21 1.27738 0.00007 0.00037 0.00027 0.00064 1.27801 D22 -3.13420 -0.00005 0.00309 -0.00027 0.00281 -3.13138 D23 -1.27512 -0.00004 0.00406 -0.00004 0.00401 -1.27111 D24 0.93619 -0.00003 0.00385 -0.00008 0.00376 0.93995 D25 -1.77387 -0.00003 -0.01369 -0.00254 -0.01623 -1.79010 D26 2.68130 -0.00003 -0.01339 -0.00251 -0.01590 2.66540 D27 0.45104 -0.00004 -0.01346 -0.00257 -0.01603 0.43501 D28 2.80026 0.00000 -0.00078 -0.00037 -0.00115 2.79911 D29 -1.65298 -0.00002 -0.00115 -0.00052 -0.00166 -1.65465 D30 0.57704 -0.00001 -0.00131 -0.00047 -0.00178 0.57525 D31 -2.08286 -0.00025 0.00121 0.00066 0.00187 -2.08099 D32 2.10301 -0.00011 0.00103 0.00089 0.00192 2.10493 D33 0.07454 -0.00012 0.00145 0.00086 0.00231 0.07685 D34 -2.73908 -0.00025 -0.01027 -0.00198 -0.01225 -2.75132 D35 -0.59717 -0.00006 -0.01104 -0.00216 -0.01320 -0.61037 D36 1.47612 -0.00004 -0.01087 -0.00205 -0.01292 1.46320 D37 -1.49279 0.00008 0.00015 0.00012 0.00026 -1.49253 D38 2.84848 -0.00003 0.00034 0.00032 0.00067 2.84915 D39 0.71244 0.00002 0.00021 0.00009 0.00030 0.71275 D40 -1.26499 -0.00002 0.00182 -0.00094 0.00088 -1.26411 D41 0.95313 0.00006 0.00186 -0.00077 0.00109 0.95422 D42 2.98663 0.00002 0.00189 -0.00082 0.00107 2.98770 D43 1.11801 0.00000 -0.00093 -0.00018 -0.00110 1.11691 D44 3.13294 -0.00003 -0.00038 -0.00022 -0.00060 3.13233 D45 -1.03868 0.00001 -0.00052 -0.00015 -0.00067 -1.03935 D46 -2.38374 0.00022 0.00647 0.00039 0.00686 -2.37688 D47 -0.25521 -0.00003 0.00583 0.00048 0.00632 -0.24890 D48 1.82714 0.00002 0.00633 0.00048 0.00680 1.83395 D49 1.96342 0.00027 -0.00422 -0.00045 -0.00466 1.95876 D50 -0.16037 0.00008 -0.00516 -0.00065 -0.00582 -0.16619 D51 -2.23129 0.00019 -0.00488 -0.00060 -0.00548 -2.23676 D52 -1.39914 0.00000 -0.00185 0.00009 -0.00177 -1.40090 D53 2.76420 0.00000 -0.00212 0.00008 -0.00204 2.76216 D54 0.72398 0.00000 -0.00208 0.00013 -0.00195 0.72203 D55 1.80486 0.00000 -0.00385 -0.00041 -0.00427 1.80059 D56 -0.31499 0.00001 -0.00412 -0.00041 -0.00454 -0.31953 D57 -2.35521 0.00001 -0.00408 -0.00037 -0.00445 -2.35966 D58 0.01814 -0.00001 -0.00058 -0.00030 -0.00088 0.01725 D59 -3.12078 -0.00000 -0.00039 -0.00030 -0.00069 -3.12147 D60 3.09735 -0.00001 0.00142 0.00020 0.00162 3.09897 D61 -0.04157 -0.00001 0.00161 0.00020 0.00181 -0.03976 D62 1.45396 0.00001 0.00162 0.00061 0.00223 1.45619 D63 -2.69564 0.00002 0.00171 0.00069 0.00239 -2.69325 D64 -0.65484 0.00002 0.00171 0.00070 0.00241 -0.65243 D65 -1.58241 -0.00001 0.00090 0.00001 0.00091 -1.58150 D66 0.55117 -0.00000 0.00098 0.00008 0.00107 0.55224 D67 2.59197 0.00000 0.00099 0.00010 0.00109 2.59306 D68 0.04758 -0.00003 -0.00034 -0.00054 -0.00089 0.04670 D69 -3.08528 -0.00003 -0.00004 -0.00053 -0.00056 -3.08584 D70 3.08379 -0.00001 0.00038 0.00006 0.00044 3.08422 D71 -0.04908 -0.00001 0.00069 0.00008 0.00076 -0.04832 D72 0.04002 0.00000 -0.00547 -0.00026 -0.00573 0.03428 D73 -3.10356 -0.00000 -0.00491 -0.00025 -0.00515 -3.10871 D74 3.12162 0.00000 0.00420 0.00127 0.00546 3.12708 D75 -0.02196 0.00000 0.00476 0.00128 0.00604 -0.01592 D76 2.87908 -0.00004 0.00476 0.00019 0.00493 2.88401 D77 0.82540 -0.00011 0.00430 0.00001 0.00432 0.82972 D78 -1.31087 0.00008 0.00472 0.00014 0.00486 -1.30601 D79 -0.38723 -0.00004 0.00414 0.00123 0.00535 -0.38188 D80 -2.44090 -0.00011 0.00368 0.00105 0.00474 -2.43616 D81 1.70601 0.00008 0.00410 0.00118 0.00529 1.71130 D82 -0.10181 0.00003 -0.00088 0.00058 -0.00029 -0.10210 D83 3.05008 0.00003 -0.00044 0.00049 0.00006 3.05014 D84 -3.13871 -0.00001 -0.00041 -0.00031 -0.00072 -3.13943 D85 0.01317 -0.00001 0.00003 -0.00040 -0.00036 0.01281 D86 -3.05568 0.00006 0.00043 -0.00030 0.00014 -3.05554 D87 0.09693 0.00003 0.00090 -0.00062 0.00029 0.09722 D88 -0.01720 0.00001 -0.00014 0.00055 0.00041 -0.01679 D89 3.13541 -0.00001 0.00034 0.00023 0.00057 3.13598 D90 3.13836 0.00000 -0.00016 0.00029 0.00014 3.13850 D91 -0.00420 -0.00000 -0.00015 0.00017 0.00002 -0.00418 D92 0.01322 -0.00001 0.00018 -0.00044 -0.00027 0.01295 D93 -3.13998 0.00002 -0.00033 -0.00011 -0.00044 -3.14042 D94 3.13383 -0.00001 0.00094 -0.00017 0.00077 3.13460 D95 -0.00587 -0.00000 0.00040 -0.00019 0.00021 -0.00565 D96 0.00306 0.00001 0.00000 0.00022 0.00023 0.00329 D97 -3.13791 0.00000 0.00034 -0.00046 -0.00012 -3.13803 D98 -3.13527 -0.00001 0.00040 -0.00006 0.00034 -3.13493 D99 -0.00598 -0.00001 -0.00013 0.00005 -0.00009 -0.00607 D100 0.00280 -0.00000 -0.00015 -0.00014 -0.00029 0.00250 D101 -3.13942 0.00000 -0.00049 0.00054 0.00005 -3.13937 D102 -0.70223 -0.00002 -0.00393 -0.00052 -0.00446 -0.70668 D103 -2.89409 -0.00011 -0.00418 -0.00057 -0.00475 -2.89884 D104 1.31367 -0.00005 -0.00403 -0.00064 -0.00467 1.30900 D105 1.38188 0.00002 -0.00410 -0.00058 -0.00468 1.37720 D106 -0.80998 -0.00007 -0.00435 -0.00063 -0.00497 -0.81496 D107 -2.88541 -0.00002 -0.00420 -0.00070 -0.00489 -2.89030 D108 -2.75896 0.00003 -0.00396 -0.00041 -0.00436 -2.76332 D109 1.33236 -0.00006 -0.00420 -0.00046 -0.00466 1.32770 D110 -0.74306 -0.00001 -0.00405 -0.00053 -0.00458 -0.74764 D111 -2.91670 0.00014 -0.00118 0.00046 -0.00071 -2.91742 D112 -0.88555 0.00004 -0.00104 0.00045 -0.00059 -0.88614 D113 1.22796 0.00003 -0.00159 0.00032 -0.00127 1.22669 D114 1.25520 0.00009 -0.00095 0.00062 -0.00033 1.25487 D115 -2.99683 -0.00002 -0.00082 0.00061 -0.00021 -2.99704 D116 -0.88332 -0.00003 -0.00137 0.00048 -0.00089 -0.88421 D117 -0.86272 0.00009 -0.00102 0.00047 -0.00055 -0.86326 D118 1.16844 -0.00002 -0.00089 0.00046 -0.00042 1.16801 D119 -3.00124 -0.00003 -0.00144 0.00033 -0.00110 -3.00234 D120 -0.94046 0.00000 0.00042 -0.00043 -0.00001 -0.94046 D121 -3.03817 0.00000 0.00049 -0.00056 -0.00008 -3.03824 D122 1.15642 0.00000 0.00027 -0.00054 -0.00027 1.15614 D123 1.08412 0.00000 0.00022 -0.00065 -0.00043 1.08369 D124 -1.01359 0.00000 0.00029 -0.00079 -0.00050 -1.01409 D125 -3.10219 0.00000 0.00007 -0.00076 -0.00069 -3.10289 D126 -3.08084 -0.00000 0.00023 -0.00061 -0.00038 -3.08122 D127 1.10464 0.00000 0.00029 -0.00074 -0.00044 1.10419 D128 -0.98397 -0.00000 0.00007 -0.00071 -0.00064 -0.98461 D129 1.00093 -0.00004 -0.00113 0.00039 -0.00074 1.00019 D130 3.09019 -0.00004 -0.00129 0.00039 -0.00090 3.08929 D131 -1.10909 -0.00004 -0.00122 0.00036 -0.00086 -1.10995 D132 -0.99412 0.00003 -0.00114 0.00058 -0.00056 -0.99468 D133 1.09514 0.00003 -0.00129 0.00057 -0.00072 1.09442 D134 -3.10414 0.00003 -0.00122 0.00054 -0.00068 -3.10482 D135 -3.11410 0.00001 -0.00113 0.00044 -0.00069 -3.11479 D136 -1.02484 0.00001 -0.00128 0.00044 -0.00085 -1.02569 D137 1.05906 0.00001 -0.00121 0.00041 -0.00080 1.05826 D138 -0.69002 0.00000 -0.00053 -0.00017 -0.00071 -0.69073 D139 2.44889 -0.00000 -0.00073 -0.00018 -0.00090 2.44799 D140 1.53792 0.00000 -0.00048 -0.00016 -0.00064 1.53728 D141 -1.60635 -0.00000 -0.00068 -0.00016 -0.00084 -1.60719 D142 -2.68749 -0.00001 -0.00060 -0.00010 -0.00070 -2.68819 D143 0.45143 -0.00002 -0.00079 -0.00011 -0.00090 0.45053 D144 3.08685 0.00000 -0.00044 0.00016 -0.00028 3.08657 D145 0.97703 -0.00000 -0.00052 0.00008 -0.00043 0.97659 D146 -1.10703 0.00000 -0.00052 0.00006 -0.00045 -1.10749 D147 -1.10558 0.00000 -0.00047 0.00014 -0.00034 -1.10592 D148 3.06778 -0.00000 -0.00055 0.00006 -0.00049 3.06729 D149 0.98372 -0.00000 -0.00055 0.00004 -0.00051 0.98321 D150 0.98876 -0.00000 -0.00054 0.00012 -0.00042 0.98835 D151 -1.12106 -0.00000 -0.00062 0.00005 -0.00057 -1.12163 D152 3.07807 -0.00000 -0.00062 0.00003 -0.00059 3.07748 D153 -2.99040 0.00000 -0.00052 -0.00055 -0.00107 -2.99147 D154 -0.92333 0.00000 -0.00024 -0.00057 -0.00082 -0.92415 D155 1.12799 -0.00000 -0.00029 -0.00059 -0.00088 1.12712 D156 -0.87637 -0.00001 -0.00033 -0.00054 -0.00087 -0.87724 D157 1.19069 -0.00001 -0.00005 -0.00057 -0.00062 1.19007 D158 -3.04116 -0.00001 -0.00010 -0.00058 -0.00068 -3.04184 D159 1.18672 -0.00000 -0.00023 -0.00052 -0.00075 1.18597 D160 -3.02940 -0.00000 0.00005 -0.00055 -0.00050 -3.02990 D161 -0.97807 -0.00000 0.00000 -0.00056 -0.00055 -0.97863 D162 1.02272 0.00035 0.00212 0.00063 0.00277 1.02549 D163 3.07947 0.00041 0.00238 0.00070 0.00307 3.08254 D164 -1.05267 0.00030 0.00284 0.00075 0.00359 -1.04908 D165 -1.09087 0.00006 0.00278 0.00091 0.00371 -1.08716 D166 0.96588 0.00013 0.00304 0.00099 0.00401 0.96990 D167 3.11693 0.00002 0.00350 0.00103 0.00453 3.12146 D168 3.07726 0.00004 0.00246 0.00074 0.00321 3.08047 D169 -1.14917 0.00010 0.00272 0.00081 0.00351 -1.14566 D170 1.00187 -0.00000 0.00318 0.00086 0.00404 1.00591 D171 0.62941 0.00001 -0.00237 0.00033 -0.00204 0.62738 D172 -2.52085 0.00001 -0.00268 0.00032 -0.00236 -2.52321 D173 -1.45467 0.00003 -0.00270 0.00043 -0.00227 -1.45694 D174 1.67825 0.00002 -0.00301 0.00042 -0.00259 1.67566 D175 2.77302 0.00000 -0.00260 0.00039 -0.00221 2.77082 D176 -0.37725 -0.00000 -0.00290 0.00037 -0.00253 -0.37977 D177 2.69162 -0.00008 -0.00365 -0.00010 -0.00376 2.68786 D178 0.55827 -0.00001 -0.00397 -0.00011 -0.00409 0.55419 D179 -1.38868 -0.00009 -0.00413 -0.00018 -0.00432 -1.39300 D180 -1.52748 0.00018 -0.00324 0.00011 -0.00313 -1.53062 D181 2.62236 0.00025 -0.00356 0.00010 -0.00346 2.61890 D182 0.67540 0.00017 -0.00373 0.00003 -0.00369 0.67171 D183 0.59917 -0.00003 -0.00381 -0.00008 -0.00389 0.59528 D184 -1.53417 0.00004 -0.00413 -0.00009 -0.00422 -1.53839 D185 2.80206 -0.00004 -0.00429 -0.00016 -0.00445 2.79761 D186 -1.49931 -0.00001 0.00269 0.00061 0.00330 -1.49602 D187 0.50667 -0.00005 0.00243 0.00053 0.00296 0.50962 D188 2.61919 0.00001 0.00274 0.00065 0.00339 2.62259 D189 2.67277 -0.00006 0.00259 0.00054 0.00313 2.67591 D190 -1.60443 -0.00010 0.00234 0.00046 0.00279 -1.60164 D191 0.50809 -0.00004 0.00264 0.00059 0.00323 0.51132 D192 0.53784 0.00003 0.00221 0.00053 0.00275 0.54059 D193 2.54382 -0.00000 0.00196 0.00046 0.00241 2.54623 D194 -1.62684 0.00005 0.00227 0.00058 0.00284 -1.62400 D195 -0.75902 0.00002 0.00050 -0.00042 0.00007 -0.75895 D196 -2.79381 0.00004 0.00086 -0.00017 0.00069 -2.79311 D197 1.35379 -0.00000 0.00054 -0.00025 0.00029 1.35408 D198 1.40580 -0.00001 0.00051 -0.00048 0.00003 1.40584 D199 -0.62898 0.00001 0.00088 -0.00023 0.00066 -0.62833 D200 -2.76457 -0.00003 0.00055 -0.00031 0.00025 -2.76432 D201 -2.92468 0.00001 0.00072 -0.00042 0.00030 -2.92439 D202 1.32372 0.00003 0.00108 -0.00017 0.00092 1.32463 D203 -0.81188 -0.00001 0.00076 -0.00025 0.00052 -0.81136 D204 0.00395 -0.00000 -0.00118 -0.00004 -0.00122 0.00273 D205 -3.13663 0.00000 -0.00119 0.00009 -0.00110 -3.13773 D206 -3.13961 -0.00001 -0.00061 -0.00003 -0.00064 -3.14026 D207 0.00299 -0.00000 -0.00063 0.00011 -0.00052 0.00247 D208 -0.00589 0.00001 0.00007 0.00015 0.00022 -0.00567 D209 3.13491 0.00001 0.00008 0.00005 0.00013 3.13504 D210 -3.13747 0.00001 0.00050 0.00006 0.00057 -3.13689 D211 0.00334 0.00001 0.00051 -0.00004 0.00048 0.00381 Item Value Threshold Converged? Maximum Force 0.000886 0.002500 YES RMS Force 0.000117 0.001667 YES Maximum Displacement 0.046090 0.010000 NO RMS Displacement 0.010032 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H36N7O16P3S)] Deg. of freedom 246 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -12.169446 -1.752698 -1.892282 2 15 0 0.765391 4.112081 -0.641378 3 15 0 3.333503 3.148581 -0.927418 4 15 0 8.110153 -1.751440 0.234688 5 8 0 1.936226 3.096236 -0.049765 6 8 0 -0.442362 3.992882 0.359130 7 8 0 4.289874 2.110956 -0.198613 8 8 0 6.548796 -2.126431 0.263893 9 8 0 0.283195 3.374181 -1.977374 10 8 0 3.973505 4.550481 -0.536512 11 8 0 8.706417 -2.789518 1.307681 12 8 0 8.556714 -2.372506 -1.183619 13 8 0 -1.393875 0.586772 2.550131 14 8 0 4.553168 -3.576091 -0.860573 15 8 0 4.048151 -0.478781 0.902870 16 8 0 1.328623 5.477986 -0.795869 17 8 0 3.028351 2.872682 -2.359137 18 8 0 8.461142 -0.328955 0.453361 19 8 0 -3.526683 -0.702706 1.282230 20 8 0 -8.856764 -0.470862 1.385609 21 7 0 -4.910252 0.841630 2.187349 22 7 0 -8.293293 -1.216713 -0.687876 23 7 0 -2.259889 -3.017666 0.006357 24 7 0 2.182158 -1.817775 0.543637 25 7 0 0.058289 -1.204412 0.948043 26 7 0 -0.596561 -4.419866 -0.803905 27 7 0 1.759566 -3.942017 -0.611873 28 6 0 -2.164825 2.285946 0.893333 29 6 0 -2.495165 1.336382 2.106568 30 6 0 -10.608784 -0.845626 -1.501787 31 6 0 -0.774411 2.863463 1.226560 32 6 0 -9.581339 -1.843414 -0.952568 33 6 0 -6.123173 0.051037 1.999733 34 6 0 4.787470 0.960620 -0.927805 35 6 0 -6.665006 0.117722 0.564713 36 6 0 -2.118399 1.531807 -0.448236 37 6 0 -3.202879 3.421127 0.822705 38 6 0 3.646018 -1.804853 0.628876 39 6 0 5.176946 -0.108025 0.084920 40 6 0 4.339647 -2.214597 -0.691838 41 6 0 5.642747 -1.409537 -0.594450 42 6 0 -3.683014 0.397404 1.818154 43 6 0 -8.038457 -0.546364 0.475173 44 6 0 -0.955714 -3.280109 -0.168667 45 6 0 1.381983 -2.817836 0.023360 46 6 0 0.070970 -2.415403 0.280785 47 6 0 1.326029 -0.889218 1.093072 48 6 0 0.701074 -4.676253 -0.984772 49 1 0 -12.897730 -0.665270 -2.222015 50 1 0 1.080528 3.162100 -2.522175 51 1 0 3.273428 5.246666 -0.611192 52 1 0 8.882449 -2.339073 2.150527 53 1 0 9.387410 -1.970314 -1.488320 54 1 0 -1.171286 -0.125581 1.904298 55 1 0 3.655230 -3.984568 -0.900722 56 1 0 -4.981060 1.733299 2.656409 57 1 0 -7.599797 -1.202294 -1.422140 58 1 0 -2.924422 -3.703554 -0.320223 59 1 0 -2.590428 -2.183072 0.487329 60 1 0 -2.761919 1.985108 2.952677 61 1 0 -10.803478 -0.081494 -0.745740 62 1 0 -10.225553 -0.367425 -2.408431 63 1 0 -0.752476 3.274356 2.239077 64 1 0 0.000031 2.103662 1.145042 65 1 0 -9.423756 -2.663015 -1.661346 66 1 0 -9.945302 -2.266706 -0.013016 67 1 0 -6.886759 0.412388 2.690710 68 1 0 -5.895515 -0.986115 2.261658 69 1 0 4.023956 0.610302 -1.626774 70 1 0 5.673080 1.268956 -1.492680 71 1 0 -6.782708 1.169262 0.269504 72 1 0 -5.945813 -0.336826 -0.124825 73 1 0 -3.239644 3.995404 1.757790 74 1 0 -1.431654 0.680585 -0.405511 75 1 0 -1.785144 2.198287 -1.248235 76 1 0 -3.107368 1.148698 -0.718779 77 1 0 -2.955391 4.117822 0.017435 78 1 0 -4.203825 3.023419 0.623422 79 1 0 3.958498 -2.478476 1.436817 80 1 0 5.954336 0.286835 0.742926 81 1 0 3.754206 -1.775768 -1.518816 82 1 0 6.103708 -1.257140 -1.574765 83 1 0 1.703046 0.000034 1.575521 84 1 0 0.930305 -5.604155 -1.503947 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0812951 0.0209699 0.0178946 808 basis functions, 1584 primitive gaussians, 808 cartesian basis functions 200 alpha electrons 200 beta electrons nuclear repulsion energy 7638.6076738278 Hartrees. NAtoms= 84 NActive= 84 NUniq= 84 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) (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) (A) (A) (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= 9.98D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -3831.30205200 A.U. after 10 cycles Convg = 0.3547D-08 -V/T = 2.0071 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000872327 RMS 0.000091289 Step number 86 out of a maximum of 457 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 2.74D+00 RLast= 5.37D-02 DXMaxT set to 2.50D-01 Eigenvalues --- 0.00058 0.00197 0.00236 0.00268 0.00274 Eigenvalues --- 0.00286 0.00314 0.00390 0.00457 0.00513 Eigenvalues --- 0.00594 0.00700 0.00735 0.00896 0.00985 Eigenvalues --- 0.01260 0.01342 0.01537 0.01634 0.01805 Eigenvalues --- 0.01858 0.01988 0.02091 0.02153 0.02200 Eigenvalues --- 0.02229 0.02338 0.02378 0.02432 0.02550 Eigenvalues --- 0.02592 0.02650 0.02743 0.02880 0.02913 Eigenvalues --- 0.02975 0.03155 0.03233 0.03477 0.03600 Eigenvalues --- 0.03619 0.03863 0.04110 0.04288 0.04449 Eigenvalues --- 0.04489 0.04511 0.04531 0.04592 0.04998 Eigenvalues --- 0.05061 0.05167 0.05180 0.05277 0.05340 Eigenvalues --- 0.05355 0.05412 0.05430 0.05446 0.05480 Eigenvalues --- 0.05514 0.05548 0.05577 0.05591 0.05645 Eigenvalues --- 0.05708 0.05772 0.05811 0.05909 0.06065 Eigenvalues --- 0.06099 0.06527 0.06824 0.06929 0.07441 Eigenvalues --- 0.07635 0.08645 0.09197 0.09251 0.09732 Eigenvalues --- 0.09790 0.09952 0.10393 0.10914 0.11714 Eigenvalues --- 0.12168 0.12317 0.12686 0.12965 0.12980 Eigenvalues --- 0.13270 0.13565 0.13835 0.13971 0.14108 Eigenvalues --- 0.14290 0.14554 0.15022 0.15566 0.15620 Eigenvalues --- 0.15774 0.15853 0.15899 0.15960 0.15982 Eigenvalues --- 0.15997 0.16012 0.16026 0.16037 0.16038 Eigenvalues --- 0.16078 0.16100 0.16152 0.16175 0.16199 Eigenvalues --- 0.16425 0.16539 0.16662 0.17053 0.17446 Eigenvalues --- 0.17624 0.18043 0.18369 0.18687 0.19535 Eigenvalues --- 0.20067 0.20444 0.21072 0.21113 0.21438 Eigenvalues --- 0.21797 0.21922 0.22013 0.22120 0.22258 Eigenvalues --- 0.22404 0.22556 0.22884 0.23154 0.23636 Eigenvalues --- 0.24184 0.24396 0.24818 0.24899 0.24919 Eigenvalues --- 0.25067 0.25167 0.25318 0.25464 0.25633 Eigenvalues --- 0.25946 0.26031 0.26330 0.26499 0.26722 Eigenvalues --- 0.26789 0.27171 0.27426 0.27761 0.27989 Eigenvalues --- 0.28079 0.29380 0.29539 0.30108 0.32718 Eigenvalues --- 0.33873 0.33963 0.34080 0.34153 0.34164 Eigenvalues --- 0.34225 0.34239 0.34293 0.34308 0.34342 Eigenvalues --- 0.34441 0.34454 0.34489 0.34513 0.34539 Eigenvalues --- 0.34578 0.34612 0.34644 0.34676 0.34926 Eigenvalues --- 0.35148 0.35389 0.35981 0.36729 0.37342 Eigenvalues --- 0.38669 0.38853 0.39814 0.40214 0.41651 Eigenvalues --- 0.42084 0.43636 0.44080 0.44366 0.45609 Eigenvalues --- 0.46934 0.47721 0.48369 0.50062 0.50348 Eigenvalues --- 0.50821 0.51450 0.51687 0.52176 0.52740 Eigenvalues --- 0.53295 0.53965 0.55295 0.55839 0.56181 Eigenvalues --- 0.59188 0.61041 0.61107 0.61855 0.64078 Eigenvalues --- 0.64942 0.66202 0.68217 0.69363 0.70452 Eigenvalues --- 0.74513 0.76598 0.77052 0.77606 0.78500 Eigenvalues --- 0.79402 0.85595 0.92207 0.93667 0.94045 Eigenvalues --- 0.95369 0.97146 0.98408 0.99104 1.00438 Eigenvalues --- 1.00894 1.01507 1.03528 1.43530 2.71708 Eigenvalues --- 13.859981000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.354 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.40833 0.07764 -0.93825 -0.12268 0.61127 DIIS coeff's: 0.06521 -0.16872 0.09361 -0.00766 -0.09049 DIIS coeff's: 0.04646 -0.00526 0.07345 0.01838 -0.05537 DIIS coeff's: -0.01653 0.00366 0.01539 -0.01968 0.01124 Cosine: 0.752 > 0.500 Length: 1.807 GDIIS step was calculated using 20 of the last 34 vectors. Iteration 1 RMS(Cart)= 0.00562621 RMS(Int)= 0.00000652 Iteration 2 RMS(Cart)= 0.00002709 RMS(Int)= 0.00000390 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000390 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.49008 0.00000 0.00001 -0.00000 0.00000 3.49008 R2 2.55051 -0.00000 -0.00000 -0.00000 -0.00000 2.55051 R3 3.13535 0.00008 -0.00063 0.00003 -0.00060 3.13475 R4 2.97228 0.00007 0.00032 -0.00003 0.00029 2.97257 R5 3.02468 0.00005 -0.00009 0.00008 -0.00001 3.02467 R6 2.80724 0.00001 -0.00004 0.00001 -0.00003 2.80721 R7 3.11971 -0.00004 -0.00005 0.00006 0.00001 3.11971 R8 3.00132 -0.00005 -0.00023 -0.00002 -0.00025 3.00107 R9 3.00445 -0.00013 -0.00007 -0.00002 -0.00010 3.00435 R10 2.81503 0.00001 -0.00001 -0.00003 -0.00004 2.81499 R11 3.03494 0.00005 0.00023 -0.00009 0.00014 3.03509 R12 3.03797 0.00007 0.00011 0.00001 0.00012 3.03808 R13 3.04518 0.00000 -0.00004 0.00006 0.00003 3.04520 R14 2.79939 -0.00001 0.00000 0.00000 0.00000 2.79940 R15 2.76332 -0.00008 -0.00051 -0.00000 -0.00051 2.76281 R16 2.74016 0.00004 0.00031 -0.00007 0.00024 2.74040 R17 2.71990 -0.00002 -0.00001 -0.00005 -0.00006 2.71984 R18 1.86837 -0.00000 -0.00006 -0.00002 -0.00008 1.86829 R19 1.87107 0.00014 0.00006 -0.00001 0.00004 1.87112 R20 1.83632 -0.00001 -0.00002 0.00000 -0.00002 1.83630 R21 1.83669 -0.00001 -0.00002 0.00000 -0.00002 1.83667 R22 2.65337 0.00003 -0.00014 0.00009 -0.00005 2.65332 R23 1.86509 -0.00005 -0.00016 0.00006 -0.00011 1.86498 R24 2.62375 0.00002 0.00011 -0.00003 0.00008 2.62382 R25 1.86572 -0.00001 -0.00004 0.00000 -0.00004 1.86568 R26 2.66930 0.00020 -0.00003 -0.00001 -0.00004 2.66926 R27 2.72585 0.00019 0.00012 0.00006 0.00018 2.72603 R28 2.33126 -0.00010 -0.00010 0.00002 -0.00008 2.33118 R29 2.31769 0.00002 0.00004 -0.00002 0.00003 2.31771 R30 2.75888 0.00000 0.00002 -0.00006 -0.00005 2.75883 R31 2.56318 0.00002 0.00013 -0.00002 0.00011 2.56329 R32 1.90863 -0.00002 -0.00003 -0.00001 -0.00004 1.90859 R33 2.75270 -0.00002 -0.00004 -0.00002 -0.00007 2.75264 R34 2.58208 -0.00002 -0.00002 -0.00001 -0.00003 2.58206 R35 1.90880 -0.00001 -0.00001 -0.00001 -0.00002 1.90878 R36 2.53560 -0.00001 0.00003 -0.00004 -0.00001 2.53559 R37 1.90731 -0.00001 -0.00002 -0.00000 -0.00003 1.90729 R38 1.92450 -0.00008 -0.00019 0.00002 -0.00016 1.92433 R39 2.77109 -0.00001 0.00011 0.00000 0.00011 2.77120 R40 2.61240 -0.00009 -0.00010 -0.00002 -0.00011 2.61228 R41 2.60279 0.00006 0.00001 0.00000 0.00002 2.60280 R42 2.61295 0.00004 0.00007 0.00001 0.00008 2.61303 R43 2.48378 0.00009 0.00003 0.00001 0.00004 2.48382 R44 2.55747 -0.00003 0.00001 -0.00002 -0.00001 2.55745 R45 2.52284 -0.00002 -0.00002 0.00001 -0.00002 2.52282 R46 2.54228 0.00001 -0.00003 0.00004 0.00001 2.54229 R47 2.53432 -0.00006 0.00002 -0.00004 -0.00002 2.53430 R48 2.97759 0.00002 -0.00009 -0.00013 -0.00023 2.97736 R49 2.91399 -0.00006 0.00023 -0.00008 0.00015 2.91414 R50 2.90962 -0.00000 -0.00004 0.00000 -0.00003 2.90958 R51 2.90992 -0.00001 -0.00001 -0.00000 -0.00001 2.90991 R52 2.91278 -0.00003 0.00010 -0.00007 0.00003 2.91282 R53 2.07690 0.00000 0.00002 0.00001 0.00003 2.07693 R54 2.89866 0.00000 0.00001 0.00001 0.00002 2.89868 R55 2.06440 0.00000 -0.00000 0.00000 0.00000 2.06440 R56 2.06797 -0.00000 0.00000 0.00000 0.00000 2.06798 R57 2.06535 -0.00000 -0.00001 0.00003 0.00002 2.06537 R58 2.05598 0.00000 0.00013 -0.00004 0.00009 2.05607 R59 2.06918 0.00000 0.00002 0.00000 0.00002 2.06920 R60 2.06526 -0.00000 -0.00002 -0.00000 -0.00002 2.06524 R61 2.90140 0.00001 0.00014 -0.00002 0.00011 2.90151 R62 2.06239 -0.00000 -0.00000 0.00000 -0.00000 2.06239 R63 2.06674 0.00000 -0.00002 -0.00001 -0.00002 2.06671 R64 2.87792 0.00002 -0.00003 -0.00012 -0.00015 2.87776 R65 2.06511 -0.00000 -0.00002 0.00002 0.00000 2.06511 R66 2.06876 -0.00001 -0.00007 0.00001 -0.00006 2.06870 R67 2.88788 -0.00004 -0.00009 -0.00002 -0.00010 2.88778 R68 2.07590 -0.00000 -0.00005 0.00002 -0.00003 2.07586 R69 2.06950 -0.00000 -0.00001 0.00000 -0.00001 2.06949 R70 2.06839 -0.00000 0.00001 0.00000 0.00001 2.06839 R71 2.06599 0.00001 -0.00000 -0.00001 -0.00001 2.06598 R72 2.06839 0.00001 0.00000 0.00002 0.00002 2.06841 R73 2.07485 0.00000 0.00001 0.00001 0.00002 2.07487 R74 2.06586 0.00000 -0.00002 0.00002 0.00001 2.06586 R75 2.06990 -0.00000 -0.00001 -0.00001 -0.00002 2.06988 R76 2.92346 -0.00005 0.00007 0.00004 0.00011 2.92357 R77 2.07369 0.00000 -0.00005 0.00001 -0.00004 2.07366 R78 2.91070 -0.00004 -0.00003 0.00001 -0.00001 2.91069 R79 2.06424 0.00000 0.00001 -0.00002 -0.00001 2.06423 R80 2.90039 -0.00016 -0.00017 -0.00001 -0.00018 2.90021 R81 2.08659 -0.00001 -0.00003 0.00001 -0.00003 2.08656 R82 2.06727 0.00000 0.00001 -0.00000 0.00001 2.06728 R83 2.67502 0.00007 -0.00004 0.00004 0.00000 2.67502 R84 2.63681 -0.00006 0.00005 -0.00001 0.00004 2.63685 R85 2.04026 0.00001 -0.00002 0.00000 -0.00001 2.04025 R86 2.05545 -0.00001 -0.00003 0.00001 -0.00002 2.05544 A1 1.68296 0.00001 0.00005 0.00001 0.00006 1.68302 A2 1.84279 0.00032 0.00028 0.00001 0.00029 1.84308 A3 1.80078 -0.00004 0.00022 0.00009 0.00031 1.80109 A4 1.90974 -0.00008 -0.00007 0.00012 0.00005 1.90978 A5 1.83867 -0.00004 -0.00035 -0.00009 -0.00044 1.83823 A6 2.01194 -0.00015 -0.00035 0.00027 -0.00007 2.01186 A7 2.03903 0.00003 0.00032 -0.00038 -0.00006 2.03897 A8 1.81831 0.00016 -0.00025 -0.00032 -0.00057 1.81773 A9 1.81106 -0.00019 -0.00008 0.00004 -0.00004 1.81101 A10 1.90890 0.00014 0.00031 0.00003 0.00034 1.90925 A11 1.79348 -0.00014 0.00033 -0.00015 0.00017 1.79366 A12 2.03017 0.00005 -0.00004 0.00023 0.00018 2.03035 A13 2.07383 -0.00003 -0.00028 0.00009 -0.00018 2.07364 A14 1.76978 -0.00002 -0.00026 -0.00013 -0.00039 1.76940 A15 1.76749 0.00000 -0.00007 -0.00007 -0.00014 1.76735 A16 2.03966 0.00001 0.00022 0.00015 0.00037 2.04003 A17 1.80883 0.00001 0.00036 0.00029 0.00065 1.80948 A18 2.01934 -0.00000 -0.00016 -0.00008 -0.00024 2.01910 A19 2.02012 -0.00001 -0.00009 -0.00014 -0.00023 2.01988 A20 1.96958 -0.00075 0.00039 -0.00054 -0.00016 1.96943 A21 2.22716 0.00034 0.00034 0.00016 0.00051 2.22766 A22 2.08768 0.00087 -0.00001 0.00064 0.00062 2.08830 A23 2.07699 0.00001 0.00008 0.00001 0.00009 2.07708 A24 1.89218 0.00004 0.00021 0.00005 0.00025 1.89243 A25 1.89317 0.00004 0.00017 -0.00007 0.00009 1.89327 A26 1.92493 -0.00001 -0.00033 -0.00014 -0.00047 1.92446 A27 1.93188 0.00000 -0.00001 -0.00004 -0.00005 1.93183 A28 1.93425 -0.00000 0.00027 0.00009 0.00036 1.93461 A29 1.84500 0.00003 -0.00017 0.00002 -0.00015 1.84485 A30 1.93273 -0.00011 0.00001 -0.00002 0.00004 1.93278 A31 2.14049 -0.00002 0.00002 -0.00008 -0.00006 2.14043 A32 2.07090 0.00002 -0.00002 0.00005 0.00004 2.07094 A33 2.07029 0.00001 0.00003 0.00006 0.00009 2.07037 A34 2.13017 -0.00001 0.00003 -0.00001 0.00001 2.13019 A35 2.07275 0.00001 0.00004 0.00004 0.00007 2.07283 A36 2.07568 0.00000 0.00006 0.00002 0.00007 2.07575 A37 2.05424 0.00000 0.00012 0.00002 0.00015 2.05438 A38 2.13811 -0.00001 0.00002 0.00003 0.00005 2.13815 A39 2.08982 0.00001 0.00001 0.00004 0.00006 2.08988 A40 2.22191 -0.00045 -0.00015 -0.00011 -0.00025 2.22166 A41 2.20356 0.00043 0.00015 0.00016 0.00031 2.20387 A42 1.85256 0.00002 0.00000 0.00001 0.00001 1.85257 A43 1.82805 0.00002 -0.00005 -0.00004 -0.00009 1.82796 A44 2.07519 0.00001 0.00001 0.00002 0.00003 2.07522 A45 1.94686 0.00003 -0.00001 0.00001 0.00000 1.94687 A46 1.82177 -0.00003 0.00022 -0.00015 0.00007 1.82184 A47 1.96281 0.00004 -0.00021 -0.00009 -0.00030 1.96250 A48 1.91585 -0.00001 0.00007 0.00020 0.00027 1.91612 A49 1.92255 0.00002 -0.00002 0.00013 0.00011 1.92265 A50 1.91948 -0.00001 -0.00002 -0.00020 -0.00022 1.91926 A51 1.91924 -0.00001 -0.00001 0.00009 0.00008 1.91932 A52 1.98290 -0.00006 -0.00015 -0.00013 -0.00029 1.98261 A53 1.91594 0.00005 -0.00014 0.00005 -0.00008 1.91585 A54 1.83619 0.00001 0.00014 0.00002 0.00016 1.83635 A55 1.96558 0.00006 0.00020 0.00011 0.00031 1.96589 A56 1.86288 -0.00001 0.00002 0.00000 0.00002 1.86290 A57 1.89292 -0.00006 -0.00007 -0.00005 -0.00012 1.89280 A58 1.89890 -0.00001 0.00002 -0.00000 0.00002 1.89891 A59 1.91694 0.00000 -0.00003 -0.00002 -0.00005 1.91689 A60 1.91280 0.00000 0.00005 0.00002 0.00007 1.91287 A61 1.90348 -0.00000 -0.00010 0.00002 -0.00008 1.90339 A62 1.92445 0.00001 0.00011 0.00001 0.00012 1.92457 A63 1.90724 -0.00000 -0.00005 -0.00002 -0.00007 1.90718 A64 1.94532 -0.00007 0.00003 -0.00009 -0.00006 1.94526 A65 1.82825 -0.00001 0.00009 0.00002 0.00012 1.82837 A66 1.91060 0.00005 0.00022 -0.00005 0.00017 1.91077 A67 1.93810 -0.00005 0.00002 -0.00012 -0.00010 1.93799 A68 1.94345 0.00006 -0.00016 0.00011 -0.00005 1.94340 A69 1.89408 -0.00000 -0.00019 0.00013 -0.00005 1.89402 A70 1.95788 0.00001 -0.00001 -0.00001 -0.00002 1.95786 A71 1.88852 -0.00001 0.00004 0.00003 0.00007 1.88859 A72 1.88063 0.00000 0.00001 -0.00005 -0.00003 1.88059 A73 1.93000 0.00000 0.00010 -0.00002 0.00008 1.93009 A74 1.91420 -0.00001 -0.00015 0.00002 -0.00014 1.91406 A75 1.89073 0.00000 0.00001 0.00002 0.00003 1.89076 A76 1.97120 -0.00001 -0.00006 0.00007 0.00002 1.97121 A77 1.89718 -0.00000 -0.00002 0.00008 0.00006 1.89724 A78 1.88580 0.00001 0.00001 -0.00012 -0.00011 1.88570 A79 1.90759 0.00001 0.00004 -0.00002 0.00002 1.90761 A80 1.91611 0.00000 -0.00002 0.00000 -0.00002 1.91609 A81 1.88389 -0.00000 0.00005 -0.00002 0.00002 1.88391 A82 1.88602 -0.00012 -0.00100 -0.00039 -0.00139 1.88463 A83 1.91368 0.00020 0.00008 -0.00004 0.00004 1.91371 A84 1.88983 -0.00013 0.00017 0.00015 0.00033 1.89016 A85 1.95958 0.00010 -0.00011 0.00004 -0.00007 1.95951 A86 1.91121 -0.00005 0.00077 0.00015 0.00092 1.91213 A87 1.90229 -0.00001 0.00009 0.00010 0.00019 1.90248 A88 1.93163 -0.00004 -0.00010 -0.00009 -0.00019 1.93144 A89 1.90769 0.00000 -0.00008 0.00004 -0.00005 1.90765 A90 1.91634 0.00000 -0.00014 0.00003 -0.00011 1.91622 A91 1.87961 0.00001 0.00009 -0.00002 0.00008 1.87969 A92 1.95299 0.00002 0.00006 0.00008 0.00015 1.95314 A93 1.87389 -0.00000 0.00018 -0.00004 0.00014 1.87403 A94 1.94531 -0.00001 -0.00006 -0.00004 -0.00010 1.94521 A95 1.92643 0.00000 0.00008 0.00002 0.00010 1.92653 A96 1.93859 0.00001 -0.00001 -0.00002 -0.00003 1.93857 A97 1.88747 0.00000 -0.00001 0.00007 0.00006 1.88753 A98 1.88005 0.00000 -0.00008 0.00000 -0.00007 1.87998 A99 1.88381 -0.00000 0.00007 -0.00004 0.00004 1.88385 A100 1.94883 0.00000 -0.00001 0.00004 0.00003 1.94886 A101 1.92942 0.00001 0.00003 -0.00004 -0.00001 1.92941 A102 1.93553 -0.00001 0.00006 0.00001 0.00007 1.93560 A103 1.87716 -0.00001 -0.00004 -0.00002 -0.00007 1.87709 A104 1.89047 0.00000 -0.00002 0.00003 0.00001 1.89048 A105 1.87995 -0.00000 -0.00002 -0.00002 -0.00005 1.87991 A106 1.87942 0.00027 0.00018 -0.00000 0.00017 1.87959 A107 1.86147 0.00003 0.00010 0.00004 0.00015 1.86163 A108 1.93094 -0.00006 -0.00006 0.00008 0.00001 1.93095 A109 1.97755 -0.00028 -0.00021 0.00000 -0.00021 1.97734 A110 1.89827 0.00000 -0.00003 -0.00005 -0.00007 1.89820 A111 1.91590 0.00003 0.00002 -0.00006 -0.00004 1.91586 A112 1.93618 0.00001 -0.00073 -0.00020 -0.00094 1.93524 A113 1.84375 -0.00003 -0.00009 -0.00007 -0.00014 1.84361 A114 1.88415 0.00007 0.00006 0.00002 0.00008 1.88422 A115 1.95731 0.00012 0.00100 0.00011 0.00109 1.95841 A116 1.90596 -0.00008 -0.00015 0.00003 -0.00012 1.90584 A117 1.93469 -0.00009 -0.00012 0.00011 -0.00002 1.93468 A118 2.01798 -0.00000 -0.00013 0.00006 -0.00007 2.01790 A119 1.97306 -0.00006 0.00007 -0.00002 0.00004 1.97310 A120 1.96085 0.00000 -0.00012 -0.00002 -0.00014 1.96071 A121 1.75949 0.00001 0.00017 -0.00006 0.00013 1.75962 A122 1.87172 0.00000 -0.00001 0.00010 0.00009 1.87181 A123 1.86421 0.00006 0.00005 -0.00008 -0.00003 1.86418 A124 1.92645 -0.00002 -0.00022 0.00014 -0.00008 1.92637 A125 1.88709 -0.00007 -0.00007 -0.00002 -0.00010 1.88699 A126 1.91616 0.00002 -0.00000 -0.00001 -0.00001 1.91615 A127 1.78693 0.00012 0.00012 -0.00004 0.00010 1.78703 A128 1.98774 -0.00003 0.00007 0.00001 0.00006 1.98780 A129 1.95408 -0.00001 0.00010 -0.00007 0.00002 1.95410 A130 2.12346 -0.00002 0.00007 -0.00006 0.00000 2.12347 A131 2.12571 0.00002 -0.00015 0.00004 -0.00011 2.12560 A132 2.03401 0.00000 0.00009 0.00002 0.00011 2.03412 A133 2.13841 -0.00000 -0.00001 -0.00001 -0.00002 2.13839 A134 2.12869 -0.00002 -0.00008 -0.00001 -0.00009 2.12860 A135 2.01605 0.00002 0.00009 0.00002 0.00011 2.01616 A136 2.07589 -0.00009 -0.00009 -0.00002 -0.00012 2.07578 A137 2.14607 0.00004 0.00004 -0.00001 0.00004 2.14610 A138 2.06123 0.00004 0.00005 0.00003 0.00008 2.06131 A139 2.23923 -0.00011 -0.00009 -0.00001 -0.00011 2.23912 A140 1.83980 0.00007 0.00003 -0.00002 0.00001 1.83980 A141 2.20411 0.00004 0.00007 0.00003 0.00010 2.20421 A142 2.32070 0.00012 0.00010 0.00003 0.00012 2.32082 A143 1.92862 -0.00003 -0.00001 0.00003 0.00002 1.92865 A144 2.03387 -0.00009 -0.00009 -0.00006 -0.00015 2.03372 A145 1.97561 -0.00008 0.00003 0.00002 0.00005 1.97566 A146 2.11352 0.00004 -0.00012 0.00001 -0.00011 2.11341 A147 2.19399 0.00004 0.00008 -0.00002 0.00006 2.19405 A148 2.24509 -0.00003 -0.00003 -0.00003 -0.00006 2.24503 A149 2.01900 0.00002 0.00001 0.00002 0.00003 2.01902 A150 2.01910 0.00002 0.00002 0.00002 0.00004 2.01913 D1 3.05206 -0.00001 -0.00327 -0.00054 -0.00381 3.04825 D2 0.96974 -0.00000 -0.00314 -0.00055 -0.00369 0.96606 D3 -1.12571 -0.00000 -0.00309 -0.00053 -0.00362 -1.12933 D4 -3.08376 0.00010 -0.00156 0.00045 -0.00110 -3.08486 D5 1.27371 0.00004 -0.00137 0.00052 -0.00084 1.27287 D6 -0.90848 0.00006 -0.00184 0.00086 -0.00098 -0.90947 D7 -0.44702 -0.00002 0.00008 0.00181 0.00189 -0.44513 D8 1.45158 0.00004 0.00031 0.00187 0.00218 1.45375 D9 -2.55698 -0.00006 0.00018 0.00149 0.00167 -2.55531 D10 -0.89765 0.00015 0.00071 -0.00149 -0.00078 -0.89843 D11 -2.82643 -0.00017 0.00043 -0.00150 -0.00106 -2.82749 D12 1.19798 0.00004 0.00096 -0.00149 -0.00053 1.19745 D13 -3.13598 -0.00019 0.00159 -0.00012 0.00147 -3.13451 D14 1.27545 -0.00003 0.00135 0.00014 0.00149 1.27694 D15 -0.95427 0.00004 0.00156 -0.00002 0.00154 -0.95274 D16 2.08093 0.00042 -0.00030 -0.00133 -0.00163 2.07930 D17 -2.31745 0.00022 -0.00036 -0.00145 -0.00180 -2.31926 D18 -0.02121 0.00010 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-0.00003 -0.00406 -0.00205 -0.00611 1.45709 D37 -1.49253 0.00007 0.00072 0.00059 0.00132 -1.49121 D38 2.84915 -0.00002 0.00072 0.00058 0.00129 2.85044 D39 0.71275 0.00002 0.00065 0.00069 0.00134 0.71408 D40 -1.26411 -0.00003 -0.00028 -0.00091 -0.00119 -1.26529 D41 0.95422 0.00004 -0.00024 -0.00082 -0.00107 0.95315 D42 2.98770 0.00000 -0.00031 -0.00085 -0.00116 2.98654 D43 1.11691 -0.00000 0.00024 -0.00005 0.00019 1.11710 D44 3.13233 -0.00004 0.00044 -0.00009 0.00035 3.13268 D45 -1.03935 -0.00000 0.00047 -0.00022 0.00024 -1.03911 D46 -2.37688 0.00013 0.00114 0.00032 0.00146 -2.37542 D47 -0.24890 -0.00002 0.00105 0.00035 0.00139 -0.24750 D48 1.83395 -0.00000 0.00110 0.00034 0.00144 1.83539 D49 1.95876 0.00020 0.00006 -0.00052 -0.00046 1.95830 D50 -0.16619 0.00006 -0.00068 -0.00049 -0.00116 -0.16735 D51 -2.23676 0.00015 -0.00052 -0.00059 -0.00111 -2.23787 D52 -1.40090 0.00001 -0.00047 -0.00044 -0.00091 -1.40182 D53 2.76216 0.00001 -0.00047 -0.00052 -0.00099 2.76117 D54 0.72203 0.00001 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0.00011 3.13861 D91 -0.00418 -0.00001 0.00001 -0.00016 -0.00014 -0.00432 D92 0.01295 0.00000 0.00006 0.00007 0.00012 0.01307 D93 -3.14042 0.00002 -0.00041 0.00013 -0.00027 -3.14069 D94 3.13460 -0.00000 0.00038 0.00052 0.00089 3.13550 D95 -0.00565 -0.00000 0.00015 0.00024 0.00039 -0.00526 D96 0.00329 -0.00001 0.00013 -0.00059 -0.00046 0.00283 D97 -3.13803 0.00002 -0.00011 0.00066 0.00055 -3.13747 D98 -3.13493 -0.00000 0.00033 -0.00022 0.00011 -3.13482 D99 -0.00607 -0.00001 -0.00004 0.00000 -0.00004 -0.00611 D100 0.00250 0.00001 -0.00019 0.00046 0.00026 0.00277 D101 -3.13937 -0.00001 0.00005 -0.00080 -0.00075 -3.14012 D102 -0.70668 -0.00001 -0.00116 -0.00085 -0.00200 -0.70868 D103 -2.89884 -0.00008 -0.00101 -0.00090 -0.00191 -2.90075 D104 1.30900 -0.00003 -0.00105 -0.00090 -0.00195 1.30705 D105 1.37720 0.00001 -0.00116 -0.00083 -0.00199 1.37521 D106 -0.81496 -0.00005 -0.00102 -0.00088 -0.00190 -0.81686 D107 -2.89030 -0.00001 -0.00106 -0.00088 -0.00194 -2.89224 D108 -2.76332 0.00003 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-3.10270 D126 -3.08122 -0.00001 0.00050 -0.00029 0.00021 -3.08101 D127 1.10419 -0.00000 0.00050 -0.00037 0.00013 1.10432 D128 -0.98461 -0.00000 0.00036 -0.00033 0.00003 -0.98458 D129 1.00019 -0.00003 -0.00034 -0.00027 -0.00061 0.99957 D130 3.08929 -0.00003 -0.00038 -0.00030 -0.00068 3.08861 D131 -1.10995 -0.00003 -0.00035 -0.00034 -0.00069 -1.11065 D132 -0.99468 0.00002 -0.00063 -0.00009 -0.00072 -0.99539 D133 1.09442 0.00002 -0.00067 -0.00012 -0.00078 1.09364 D134 -3.10482 0.00002 -0.00064 -0.00016 -0.00080 -3.10561 D135 -3.11479 0.00001 -0.00057 -0.00019 -0.00076 -3.11555 D136 -1.02569 0.00001 -0.00061 -0.00021 -0.00082 -1.02651 D137 1.05826 0.00001 -0.00058 -0.00026 -0.00084 1.05742 D138 -0.69073 -0.00000 0.00055 0.00030 0.00085 -0.68988 D139 2.44799 -0.00000 0.00042 0.00024 0.00066 2.44866 D140 1.53728 0.00000 0.00039 0.00025 0.00064 1.53791 D141 -1.60719 -0.00000 0.00026 0.00019 0.00045 -1.60674 D142 -2.68819 -0.00001 0.00049 0.00028 0.00077 -2.68742 D143 0.45053 -0.00001 0.00037 0.00022 0.00059 0.45112 D144 3.08657 0.00000 -0.00035 -0.00022 -0.00056 3.08600 D145 0.97659 -0.00000 -0.00046 -0.00025 -0.00070 0.97589 D146 -1.10749 0.00000 -0.00044 -0.00027 -0.00071 -1.10820 D147 -1.10592 -0.00000 -0.00043 -0.00023 -0.00066 -1.10658 D148 3.06729 -0.00000 -0.00054 -0.00026 -0.00080 3.06649 D149 0.98321 -0.00000 -0.00052 -0.00028 -0.00081 0.98240 D150 0.98835 -0.00000 -0.00049 -0.00024 -0.00073 0.98762 D151 -1.12163 -0.00000 -0.00060 -0.00027 -0.00087 -1.12250 D152 3.07748 -0.00000 -0.00058 -0.00029 -0.00087 3.07660 D153 -2.99147 0.00000 -0.00083 -0.00012 -0.00095 -2.99242 D154 -0.92415 -0.00000 -0.00082 -0.00018 -0.00100 -0.92515 D155 1.12712 0.00000 -0.00074 -0.00019 -0.00092 1.12620 D156 -0.87724 -0.00000 -0.00086 0.00001 -0.00084 -0.87808 D157 1.19007 -0.00000 -0.00085 -0.00004 -0.00089 1.18918 D158 -3.04184 -0.00000 -0.00077 -0.00005 -0.00082 -3.04266 D159 1.18597 -0.00000 -0.00079 -0.00002 -0.00081 1.18516 D160 -3.02990 -0.00000 -0.00079 -0.00008 -0.00086 -3.03076 D161 -0.97863 -0.00000 -0.00070 -0.00008 -0.00079 -0.97941 D162 1.02549 0.00028 0.00201 0.00116 0.00316 1.02865 D163 3.08254 0.00032 0.00206 0.00100 0.00307 3.08562 D164 -1.04908 0.00024 0.00248 0.00123 0.00371 -1.04536 D165 -1.08716 0.00005 0.00266 0.00145 0.00410 -1.08306 D166 0.96990 0.00010 0.00270 0.00130 0.00401 0.97390 D167 3.12146 0.00001 0.00312 0.00153 0.00465 3.12611 D168 3.08047 0.00003 0.00208 0.00120 0.00327 3.08374 D169 -1.14566 0.00008 0.00213 0.00105 0.00318 -1.14248 D170 1.00591 -0.00001 0.00255 0.00128 0.00382 1.00973 D171 0.62738 0.00001 0.00100 0.00119 0.00218 0.62956 D172 -2.52321 0.00002 0.00101 0.00102 0.00203 -2.52118 D173 -1.45694 0.00002 0.00110 0.00121 0.00231 -1.45463 D174 1.67566 0.00003 0.00111 0.00104 0.00215 1.67781 D175 2.77082 0.00000 0.00078 0.00122 0.00200 2.77282 D176 -0.37977 0.00001 0.00080 0.00105 0.00185 -0.37793 D177 2.68786 -0.00007 -0.00081 -0.00009 -0.00089 2.68697 D178 0.55419 0.00000 -0.00094 -0.00006 -0.00099 0.55319 D179 -1.39300 -0.00007 -0.00107 0.00002 -0.00105 -1.39405 D180 -1.53062 0.00013 -0.00064 -0.00006 -0.00070 -1.53131 D181 2.61890 0.00020 -0.00078 -0.00003 -0.00080 2.61809 D182 0.67171 0.00014 -0.00090 0.00004 -0.00086 0.67085 D183 0.59528 -0.00003 -0.00080 -0.00017 -0.00097 0.59432 D184 -1.53839 0.00004 -0.00094 -0.00014 -0.00107 -1.53946 D185 2.79761 -0.00003 -0.00106 -0.00006 -0.00113 2.79648 D186 -1.49602 -0.00000 0.00017 0.00043 0.00060 -1.49542 D187 0.50962 -0.00003 0.00007 0.00044 0.00050 0.51012 D188 2.62259 0.00001 0.00030 0.00033 0.00063 2.62321 D189 2.67591 -0.00006 0.00055 0.00065 0.00121 2.67711 D190 -1.60164 -0.00009 0.00045 0.00066 0.00111 -1.60052 D191 0.51132 -0.00004 0.00068 0.00056 0.00124 0.51256 D192 0.54059 0.00002 0.00013 0.00047 0.00060 0.54118 D193 2.54623 -0.00001 0.00003 0.00048 0.00051 2.54673 D194 -1.62400 0.00004 0.00026 0.00037 0.00063 -1.62336 D195 -0.75895 0.00002 0.00028 -0.00012 0.00016 -0.75879 D196 -2.79311 0.00002 0.00049 -0.00025 0.00024 -2.79287 D197 1.35408 -0.00000 0.00029 -0.00020 0.00009 1.35417 D198 1.40584 -0.00001 0.00027 -0.00009 0.00018 1.40602 D199 -0.62833 -0.00001 0.00049 -0.00022 0.00026 -0.62807 D200 -2.76432 -0.00003 0.00029 -0.00017 0.00011 -2.76421 D201 -2.92439 0.00002 0.00034 -0.00003 0.00032 -2.92407 D202 1.32463 0.00002 0.00056 -0.00016 0.00040 1.32504 D203 -0.81136 -0.00001 0.00036 -0.00010 0.00025 -0.81111 D204 0.00273 -0.00001 -0.00048 -0.00050 -0.00099 0.00174 D205 -3.13773 0.00000 -0.00057 -0.00015 -0.00072 -3.13845 D206 -3.14026 -0.00001 -0.00025 -0.00021 -0.00046 -3.14072 D207 0.00247 -0.00000 -0.00034 0.00014 -0.00020 0.00227 D208 -0.00567 0.00001 -0.00007 0.00019 0.00011 -0.00555 D209 3.13504 -0.00000 -0.00000 -0.00009 -0.00009 3.13495 D210 -3.13689 0.00001 0.00023 0.00000 0.00023 -3.13666 D211 0.00381 0.00001 0.00030 -0.00027 0.00002 0.00384 Item Value Threshold Converged? Maximum Force 0.000872 0.002500 YES RMS Force 0.000091 0.001667 YES Maximum Displacement 0.021582 0.010000 NO RMS Displacement 0.005636 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H36N7O16P3S)] Deg. of freedom 246 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -12.165990 -1.757083 -1.898323 2 15 0 0.765817 4.115650 -0.638291 3 15 0 3.331973 3.149331 -0.928441 4 15 0 8.109739 -1.747443 0.229068 5 8 0 1.935686 3.097773 -0.049160 6 8 0 -0.441993 3.996063 0.362343 7 8 0 4.286383 2.107923 -0.202753 8 8 0 6.549129 -2.125655 0.260736 9 8 0 0.281746 3.380860 -1.975319 10 8 0 3.975286 4.548938 -0.534967 11 8 0 8.708665 -2.781788 1.304275 12 8 0 8.555856 -2.370526 -1.188510 13 8 0 -1.394308 0.587846 2.549991 14 8 0 4.553573 -3.580903 -0.856086 15 8 0 4.048033 -0.480274 0.901253 16 8 0 1.330291 5.481263 -0.790667 17 8 0 3.024953 2.877599 -2.360533 18 8 0 8.458513 -0.323873 0.444201 19 8 0 -3.527205 -0.700472 1.282141 20 8 0 -8.857588 -0.466419 1.382197 21 7 0 -4.910698 0.844528 2.186284 22 7 0 -8.292068 -1.213669 -0.690209 23 7 0 -2.258778 -3.027029 0.015824 24 7 0 2.182471 -1.821557 0.547208 25 7 0 0.058317 -1.209175 0.951936 26 7 0 -0.594670 -4.428461 -0.793906 27 7 0 1.761089 -3.948185 -0.604108 28 6 0 -2.163857 2.288076 0.894163 29 6 0 -2.495193 1.338166 2.106698 30 6 0 -10.607111 -0.847150 -1.507354 31 6 0 -0.774440 2.866946 1.229560 32 6 0 -9.579065 -1.842487 -0.954793 33 6 0 -6.123798 0.054453 1.997840 34 6 0 4.779465 0.956530 -0.933590 35 6 0 -6.665484 0.122526 0.562766 36 6 0 -2.114732 1.533714 -0.447164 37 6 0 -3.202584 3.422521 0.821758 38 6 0 3.646492 -1.807160 0.630465 39 6 0 5.174285 -0.109603 0.079592 40 6 0 4.338451 -2.219236 -0.690467 41 6 0 5.640486 -1.412101 -0.597596 42 6 0 -3.683391 0.399766 1.817748 43 6 0 -8.038456 -0.542327 0.472518 44 6 0 -0.954460 -3.288036 -0.160244 45 6 0 1.382840 -2.823251 0.029402 46 6 0 0.071634 -2.421501 0.287032 47 6 0 1.325924 -0.892698 1.095502 48 6 0 0.703072 -4.684105 -0.974996 49 1 0 -12.896844 -0.670851 -2.226296 50 1 0 1.078183 3.169381 -2.521586 51 1 0 3.276747 5.246904 -0.607715 52 1 0 8.890102 -2.327201 2.143730 53 1 0 9.384780 -1.966467 -1.495525 54 1 0 -1.172341 -0.124974 1.904547 55 1 0 3.656087 -3.990555 -0.893808 56 1 0 -4.981570 1.736652 2.654424 57 1 0 -7.597850 -1.199922 -1.423788 58 1 0 -2.922954 -3.713011 -0.311239 59 1 0 -2.589946 -2.190784 0.493301 60 1 0 -2.761926 1.986609 2.953053 61 1 0 -10.803932 -0.081948 -0.752940 62 1 0 -10.223301 -0.369957 -2.414287 63 1 0 -0.754697 3.278224 2.241979 64 1 0 0.000761 2.107665 1.149814 65 1 0 -9.419832 -2.663637 -1.661425 66 1 0 -9.943562 -2.263865 -0.014602 67 1 0 -6.887381 0.415315 2.689073 68 1 0 -5.896333 -0.982964 2.258825 69 1 0 4.011379 0.604856 -1.626849 70 1 0 5.661400 1.263834 -1.504677 71 1 0 -6.783815 1.174346 0.268867 72 1 0 -5.945851 -0.330804 -0.127109 73 1 0 -3.241773 3.996449 1.756968 74 1 0 -1.427577 0.682891 -0.402999 75 1 0 -1.780555 2.200153 -1.246805 76 1 0 -3.103015 1.149873 -0.719216 77 1 0 -2.953860 4.119730 0.017309 78 1 0 -4.202822 3.024236 0.620131 79 1 0 3.960572 -2.478942 1.439293 80 1 0 5.952666 0.288155 0.734668 81 1 0 3.750941 -1.783487 -1.517587 82 1 0 6.099372 -1.261485 -1.579165 83 1 0 1.702616 -0.002113 1.575723 84 1 0 0.932797 -5.612341 -1.493333 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0811780 0.0209759 0.0178933 808 basis functions, 1584 primitive gaussians, 808 cartesian basis functions 200 alpha electrons 200 beta electrons nuclear repulsion energy 7637.7116502425 Hartrees. NAtoms= 84 NActive= 84 NUniq= 84 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) (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) (A) (A) (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= 9.98D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -3831.30205487 A.U. after 10 cycles Convg = 0.3248D-08 -V/T = 2.0071 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001153372 RMS 0.000130445 Step number 87 out of a maximum of 457 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 2.00D+00 RLast= 2.60D-02 DXMaxT set to 2.50D-01 Eigenvalues --- 0.00055 0.00199 0.00235 0.00268 0.00273 Eigenvalues --- 0.00277 0.00313 0.00402 0.00462 0.00487 Eigenvalues --- 0.00565 0.00696 0.00736 0.00848 0.01007 Eigenvalues --- 0.01249 0.01353 0.01441 0.01674 0.01831 Eigenvalues --- 0.01882 0.01995 0.02115 0.02157 0.02203 Eigenvalues --- 0.02228 0.02290 0.02381 0.02432 0.02551 Eigenvalues --- 0.02607 0.02644 0.02741 0.02870 0.02911 Eigenvalues --- 0.02994 0.03138 0.03218 0.03462 0.03583 Eigenvalues --- 0.03638 0.03873 0.04102 0.04295 0.04445 Eigenvalues --- 0.04456 0.04503 0.04523 0.04595 0.04999 Eigenvalues --- 0.05061 0.05171 0.05188 0.05300 0.05346 Eigenvalues --- 0.05350 0.05412 0.05435 0.05453 0.05481 Eigenvalues --- 0.05513 0.05551 0.05579 0.05599 0.05668 Eigenvalues --- 0.05731 0.05773 0.05816 0.05916 0.06070 Eigenvalues --- 0.06103 0.06533 0.06867 0.06962 0.07458 Eigenvalues --- 0.07651 0.08653 0.09158 0.09238 0.09735 Eigenvalues --- 0.09788 0.09939 0.10398 0.10915 0.11702 Eigenvalues --- 0.12140 0.12310 0.12631 0.12963 0.12977 Eigenvalues --- 0.13267 0.13566 0.13810 0.13959 0.14105 Eigenvalues --- 0.14291 0.14529 0.15060 0.15604 0.15754 Eigenvalues --- 0.15778 0.15864 0.15911 0.15962 0.15979 Eigenvalues --- 0.15993 0.16013 0.16027 0.16036 0.16057 Eigenvalues --- 0.16069 0.16103 0.16148 0.16182 0.16197 Eigenvalues --- 0.16388 0.16548 0.16644 0.17044 0.17385 Eigenvalues --- 0.17631 0.18034 0.18322 0.18686 0.19551 Eigenvalues --- 0.20132 0.20518 0.21098 0.21110 0.21389 Eigenvalues --- 0.21793 0.21939 0.22001 0.22110 0.22279 Eigenvalues --- 0.22454 0.22653 0.22904 0.23353 0.23580 Eigenvalues --- 0.24122 0.24370 0.24865 0.24904 0.25051 Eigenvalues --- 0.25163 0.25211 0.25321 0.25509 0.25806 Eigenvalues --- 0.26008 0.26126 0.26324 0.26612 0.26743 Eigenvalues --- 0.26872 0.27144 0.27457 0.27763 0.27973 Eigenvalues --- 0.28093 0.29377 0.29689 0.30259 0.32502 Eigenvalues --- 0.33873 0.33964 0.34081 0.34151 0.34163 Eigenvalues --- 0.34224 0.34240 0.34294 0.34308 0.34341 Eigenvalues --- 0.34441 0.34454 0.34489 0.34512 0.34539 Eigenvalues --- 0.34579 0.34615 0.34644 0.34675 0.34907 Eigenvalues --- 0.35156 0.35371 0.35985 0.36747 0.37190 Eigenvalues --- 0.38573 0.38864 0.39874 0.40221 0.41631 Eigenvalues --- 0.41824 0.43621 0.44097 0.44369 0.45654 Eigenvalues --- 0.46929 0.47748 0.48427 0.49717 0.50240 Eigenvalues --- 0.50745 0.51487 0.51671 0.52188 0.52514 Eigenvalues --- 0.53289 0.54001 0.55166 0.55790 0.56251 Eigenvalues --- 0.58805 0.61022 0.61107 0.61808 0.63822 Eigenvalues --- 0.64527 0.65570 0.66878 0.69377 0.70436 Eigenvalues --- 0.74568 0.76595 0.76840 0.77071 0.78527 Eigenvalues --- 0.79390 0.85027 0.92016 0.93395 0.93758 Eigenvalues --- 0.94440 0.97062 0.98401 0.99106 1.00439 Eigenvalues --- 1.00834 1.01435 1.02704 1.21924 2.67908 Eigenvalues --- 16.741231000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.490 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 0.85106 0.79471 -1.07576 -0.08898 0.46626 DIIS coeff's: 0.30017 -0.26640 -0.21737 0.11060 0.07535 DIIS coeff's: -0.01825 0.02481 0.06919 -0.00072 0.00463 DIIS coeff's: -0.02214 -0.01017 0.00421 0.01030 -0.00707 DIIS coeff's: -0.00960 0.00098 0.00340 -0.00442 0.00520 Cosine: 0.617 > 0.500 Length: 2.000 GDIIS step was calculated using 25 of the last 35 vectors. Iteration 1 RMS(Cart)= 0.00324804 RMS(Int)= 0.00000460 Iteration 2 RMS(Cart)= 0.00001748 RMS(Int)= 0.00000368 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000368 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.49008 0.00000 0.00002 -0.00001 0.00001 3.49010 R2 2.55051 -0.00000 -0.00001 -0.00000 -0.00001 2.55050 R3 3.13475 0.00008 -0.00001 0.00009 0.00008 3.13483 R4 2.97257 -0.00010 0.00018 -0.00011 0.00007 2.97263 R5 3.02467 0.00005 -0.00011 -0.00000 -0.00011 3.02456 R6 2.80721 0.00003 -0.00002 0.00004 0.00002 2.80723 R7 3.11971 -0.00010 -0.00010 0.00007 -0.00002 3.11969 R8 3.00107 -0.00014 -0.00013 -0.00011 -0.00024 3.00082 R9 3.00435 -0.00010 -0.00010 -0.00008 -0.00018 3.00418 R10 2.81499 0.00002 0.00012 -0.00002 0.00009 2.81508 R11 3.03509 -0.00002 0.00021 -0.00009 0.00013 3.03521 R12 3.03808 0.00003 0.00009 -0.00004 0.00006 3.03814 R13 3.04520 0.00002 -0.00016 -0.00001 -0.00017 3.04504 R14 2.79940 -0.00000 -0.00001 -0.00000 -0.00002 2.79938 R15 2.76281 0.00009 -0.00006 -0.00001 -0.00008 2.76273 R16 2.74040 -0.00022 0.00012 -0.00016 -0.00004 2.74036 R17 2.71984 -0.00000 -0.00001 -0.00000 -0.00001 2.71983 R18 1.86829 0.00002 0.00011 0.00001 0.00012 1.86841 R19 1.87112 0.00008 0.00013 0.00009 0.00022 1.87134 R20 1.83630 0.00000 0.00001 -0.00001 -0.00001 1.83629 R21 1.83667 0.00000 0.00000 -0.00001 -0.00001 1.83666 R22 2.65332 0.00008 -0.00004 0.00013 0.00009 2.65341 R23 1.86498 -0.00004 -0.00007 -0.00001 -0.00008 1.86490 R24 2.62382 -0.00002 0.00004 -0.00007 -0.00003 2.62379 R25 1.86568 0.00000 0.00002 0.00001 0.00003 1.86571 R26 2.66926 -0.00021 0.00002 0.00009 0.00011 2.66937 R27 2.72603 -0.00006 0.00019 0.00005 0.00024 2.72627 R28 2.33118 0.00002 -0.00006 -0.00001 -0.00007 2.33111 R29 2.31771 0.00001 0.00005 -0.00001 0.00004 2.31775 R30 2.75883 -0.00001 0.00005 -0.00002 0.00003 2.75887 R31 2.56329 0.00001 0.00014 -0.00006 0.00008 2.56338 R32 1.90859 0.00000 -0.00002 -0.00000 -0.00002 1.90857 R33 2.75264 -0.00001 -0.00001 0.00000 -0.00001 2.75263 R34 2.58206 -0.00000 -0.00003 -0.00002 -0.00005 2.58200 R35 1.90878 -0.00000 -0.00001 -0.00002 -0.00002 1.90876 R36 2.53559 0.00011 0.00013 -0.00003 0.00010 2.53569 R37 1.90729 -0.00001 -0.00001 -0.00002 -0.00003 1.90726 R38 1.92433 -0.00002 -0.00009 -0.00000 -0.00009 1.92424 R39 2.77120 0.00009 -0.00001 0.00002 0.00002 2.77122 R40 2.61228 0.00004 -0.00001 0.00001 -0.00001 2.61228 R41 2.60280 0.00011 0.00005 0.00003 0.00009 2.60289 R42 2.61303 -0.00007 -0.00010 0.00001 -0.00009 2.61294 R43 2.48382 -0.00008 -0.00003 -0.00001 -0.00003 2.48379 R44 2.55745 -0.00005 -0.00009 -0.00000 -0.00009 2.55736 R45 2.52282 0.00005 0.00004 -0.00001 0.00003 2.52286 R46 2.54229 0.00000 -0.00002 0.00004 0.00002 2.54231 R47 2.53430 0.00001 -0.00001 -0.00003 -0.00004 2.53426 R48 2.97736 0.00006 0.00026 -0.00007 0.00018 2.97754 R49 2.91414 -0.00006 0.00012 -0.00002 0.00011 2.91425 R50 2.90958 -0.00000 -0.00002 0.00000 -0.00001 2.90957 R51 2.90991 -0.00001 -0.00005 -0.00003 -0.00007 2.90983 R52 2.91282 -0.00001 -0.00006 -0.00004 -0.00009 2.91272 R53 2.07693 -0.00000 0.00001 -0.00004 -0.00004 2.07689 R54 2.89868 0.00000 0.00001 -0.00001 0.00001 2.89869 R55 2.06440 -0.00000 -0.00001 -0.00000 -0.00001 2.06439 R56 2.06798 -0.00000 -0.00001 0.00001 -0.00000 2.06797 R57 2.06537 -0.00000 -0.00008 0.00004 -0.00004 2.06533 R58 2.05607 -0.00002 0.00007 -0.00005 0.00002 2.05610 R59 2.06920 -0.00000 0.00001 -0.00001 0.00000 2.06921 R60 2.06524 -0.00000 -0.00001 0.00001 -0.00000 2.06523 R61 2.90151 0.00000 0.00002 0.00001 0.00003 2.90155 R62 2.06239 0.00000 0.00000 -0.00001 -0.00001 2.06238 R63 2.06671 0.00001 0.00002 -0.00001 0.00002 2.06673 R64 2.87776 -0.00005 -0.00005 0.00001 -0.00004 2.87772 R65 2.06511 -0.00000 -0.00001 0.00000 -0.00000 2.06511 R66 2.06870 0.00000 -0.00002 0.00001 -0.00001 2.06869 R67 2.88778 -0.00002 -0.00009 -0.00001 -0.00010 2.88768 R68 2.07586 -0.00000 -0.00002 0.00000 -0.00002 2.07584 R69 2.06949 0.00000 -0.00001 -0.00000 -0.00001 2.06949 R70 2.06839 0.00001 -0.00000 0.00002 0.00002 2.06841 R71 2.06598 0.00000 -0.00002 0.00001 -0.00000 2.06598 R72 2.06841 -0.00000 0.00003 -0.00000 0.00003 2.06844 R73 2.07487 0.00000 -0.00000 -0.00001 -0.00001 2.07486 R74 2.06586 0.00000 -0.00003 0.00001 -0.00001 2.06585 R75 2.06988 0.00000 0.00002 -0.00001 0.00000 2.06989 R76 2.92357 0.00007 -0.00010 0.00002 -0.00008 2.92349 R77 2.07366 0.00001 0.00003 -0.00001 0.00002 2.07368 R78 2.91069 0.00001 0.00000 -0.00006 -0.00006 2.91063 R79 2.06423 0.00000 -0.00001 0.00000 -0.00001 2.06422 R80 2.90021 0.00021 -0.00001 -0.00005 -0.00006 2.90016 R81 2.08656 0.00000 0.00000 0.00001 0.00001 2.08657 R82 2.06728 0.00000 0.00002 -0.00001 0.00001 2.06728 R83 2.67502 -0.00004 -0.00001 0.00001 0.00000 2.67502 R84 2.63685 0.00007 0.00001 -0.00001 0.00000 2.63686 R85 2.04025 0.00002 -0.00001 0.00003 0.00002 2.04027 R86 2.05544 -0.00000 -0.00001 -0.00000 -0.00002 2.05542 A1 1.68302 0.00000 0.00004 0.00002 0.00006 1.68307 A2 1.84308 -0.00047 -0.00012 0.00002 -0.00010 1.84298 A3 1.80109 0.00003 0.00001 -0.00003 -0.00002 1.80107 A4 1.90978 0.00021 -0.00008 0.00010 0.00003 1.90981 A5 1.83823 -0.00022 0.00010 0.00001 0.00011 1.83835 A6 2.01186 0.00039 -0.00026 0.00000 -0.00025 2.01161 A7 2.03897 -0.00003 0.00033 -0.00010 0.00023 2.03920 A8 1.81773 -0.00081 0.00000 -0.00030 -0.00029 1.81744 A9 1.81101 0.00057 0.00007 0.00028 0.00035 1.81137 A10 1.90925 -0.00010 0.00014 -0.00009 0.00005 1.90929 A11 1.79366 0.00025 0.00032 -0.00017 0.00016 1.79382 A12 2.03035 0.00007 -0.00018 0.00013 -0.00005 2.03030 A13 2.07364 -0.00003 -0.00031 0.00011 -0.00020 2.07345 A14 1.76940 -0.00000 0.00010 -0.00003 0.00006 1.76946 A15 1.76735 0.00000 0.00025 -0.00007 0.00019 1.76754 A16 2.04003 0.00001 -0.00038 0.00013 -0.00025 2.03978 A17 1.80948 -0.00000 -0.00047 0.00016 -0.00032 1.80917 A18 2.01910 -0.00000 0.00031 -0.00009 0.00022 2.01931 A19 2.01988 0.00000 0.00018 -0.00008 0.00009 2.01997 A20 1.96943 0.00056 0.00017 0.00013 0.00030 1.96973 A21 2.22766 -0.00115 -0.00036 0.00023 -0.00013 2.22753 A22 2.08830 0.00023 0.00009 0.00067 0.00076 2.08906 A23 2.07708 0.00002 -0.00009 0.00011 0.00002 2.07710 A24 1.89243 -0.00001 0.00006 0.00018 0.00023 1.89266 A25 1.89327 0.00000 0.00009 0.00018 0.00027 1.89353 A26 1.92446 -0.00000 0.00024 -0.00011 0.00013 1.92459 A27 1.93183 -0.00000 0.00006 -0.00004 0.00002 1.93185 A28 1.93461 -0.00003 -0.00023 0.00003 -0.00019 1.93441 A29 1.84485 0.00001 0.00013 -0.00014 -0.00001 1.84484 A30 1.93278 0.00010 -0.00017 -0.00009 -0.00021 1.93257 A31 2.14043 -0.00002 0.00004 -0.00015 -0.00011 2.14032 A32 2.07094 0.00002 -0.00003 0.00009 0.00005 2.07099 A33 2.07037 0.00001 -0.00008 0.00006 -0.00002 2.07036 A34 2.13019 -0.00001 -0.00003 -0.00001 -0.00004 2.13014 A35 2.07283 0.00001 0.00007 0.00003 0.00010 2.07292 A36 2.07575 0.00000 0.00006 0.00001 0.00008 2.07582 A37 2.05438 0.00002 0.00006 -0.00001 0.00007 2.05445 A38 2.13815 -0.00003 -0.00020 -0.00001 -0.00018 2.13797 A39 2.08988 0.00001 0.00003 0.00005 0.00010 2.08997 A40 2.22166 0.00035 0.00019 0.00001 0.00021 2.22186 A41 2.20387 -0.00030 -0.00014 0.00000 -0.00014 2.20373 A42 1.85257 -0.00005 -0.00004 0.00001 -0.00004 1.85253 A43 1.82796 -0.00002 0.00005 -0.00002 0.00003 1.82799 A44 2.07522 -0.00001 -0.00006 0.00001 -0.00004 2.07518 A45 1.94687 0.00001 0.00006 0.00004 0.00010 1.94697 A46 1.82184 -0.00006 0.00004 -0.00016 -0.00012 1.82171 A47 1.96250 -0.00002 -0.00002 0.00003 0.00001 1.96251 A48 1.91612 0.00006 -0.00012 -0.00001 -0.00013 1.91599 A49 1.92265 -0.00001 -0.00005 0.00006 0.00001 1.92267 A50 1.91926 0.00005 0.00015 0.00002 0.00017 1.91943 A51 1.91932 -0.00002 -0.00001 0.00006 0.00005 1.91938 A52 1.98261 -0.00002 0.00001 -0.00004 -0.00003 1.98258 A53 1.91585 -0.00002 -0.00006 0.00013 0.00006 1.91592 A54 1.83635 -0.00000 -0.00000 -0.00014 -0.00014 1.83621 A55 1.96589 0.00002 0.00008 0.00002 0.00010 1.96599 A56 1.86290 0.00000 -0.00002 -0.00009 -0.00010 1.86279 A57 1.89280 0.00002 -0.00002 0.00011 0.00009 1.89289 A58 1.89891 -0.00000 -0.00004 0.00003 -0.00002 1.89889 A59 1.91689 0.00000 -0.00001 -0.00001 -0.00002 1.91687 A60 1.91287 0.00000 0.00007 -0.00002 0.00005 1.91292 A61 1.90339 -0.00000 -0.00006 -0.00004 -0.00010 1.90329 A62 1.92457 0.00000 0.00005 0.00004 0.00009 1.92466 A63 1.90718 0.00000 -0.00000 0.00000 -0.00000 1.90718 A64 1.94526 0.00033 0.00013 -0.00002 0.00011 1.94537 A65 1.82837 -0.00006 -0.00001 -0.00003 -0.00004 1.82833 A66 1.91077 -0.00015 0.00002 0.00004 0.00005 1.91083 A67 1.93799 0.00005 0.00003 0.00011 0.00014 1.93814 A68 1.94340 -0.00020 -0.00017 -0.00002 -0.00020 1.94320 A69 1.89402 0.00003 0.00001 -0.00007 -0.00006 1.89396 A70 1.95786 -0.00000 0.00001 -0.00001 -0.00000 1.95786 A71 1.88859 -0.00000 -0.00002 -0.00001 -0.00002 1.88857 A72 1.88059 0.00000 0.00006 -0.00000 0.00005 1.88064 A73 1.93009 0.00000 0.00007 0.00001 0.00008 1.93017 A74 1.91406 -0.00001 -0.00013 -0.00000 -0.00014 1.91392 A75 1.89076 0.00000 0.00002 0.00001 0.00003 1.89079 A76 1.97121 -0.00001 -0.00005 -0.00004 -0.00009 1.97112 A77 1.89724 -0.00000 -0.00013 0.00007 -0.00007 1.89718 A78 1.88570 0.00001 0.00018 -0.00005 0.00013 1.88583 A79 1.90761 0.00001 -0.00007 0.00004 -0.00004 1.90757 A80 1.91609 0.00000 0.00009 -0.00000 0.00009 1.91618 A81 1.88391 -0.00000 -0.00001 -0.00002 -0.00003 1.88388 A82 1.88463 -0.00045 0.00040 0.00023 0.00064 1.88527 A83 1.91371 -0.00003 -0.00008 -0.00006 -0.00014 1.91357 A84 1.89016 0.00033 -0.00026 -0.00002 -0.00028 1.88987 A85 1.95951 -0.00000 -0.00010 -0.00013 -0.00022 1.95928 A86 1.91213 0.00021 -0.00004 0.00005 0.00000 1.91213 A87 1.90248 -0.00004 0.00007 -0.00007 0.00000 1.90248 A88 1.93144 -0.00001 -0.00006 -0.00005 -0.00011 1.93133 A89 1.90765 -0.00000 -0.00015 -0.00000 -0.00015 1.90750 A90 1.91622 0.00000 0.00003 -0.00002 0.00001 1.91623 A91 1.87969 0.00000 0.00003 0.00001 0.00004 1.87972 A92 1.95314 0.00001 0.00008 0.00006 0.00014 1.95328 A93 1.87403 -0.00000 0.00007 -0.00000 0.00007 1.87410 A94 1.94521 -0.00001 0.00003 -0.00003 -0.00000 1.94521 A95 1.92653 0.00001 0.00008 -0.00005 0.00003 1.92656 A96 1.93857 0.00000 -0.00009 0.00010 0.00001 1.93857 A97 1.88753 0.00000 -0.00003 0.00003 -0.00000 1.88753 A98 1.87998 0.00000 0.00001 -0.00001 -0.00000 1.87998 A99 1.88385 -0.00000 0.00000 -0.00003 -0.00003 1.88382 A100 1.94886 -0.00000 -0.00000 -0.00006 -0.00006 1.94880 A101 1.92941 0.00001 0.00011 -0.00000 0.00010 1.92952 A102 1.93560 -0.00001 -0.00005 0.00000 -0.00005 1.93555 A103 1.87709 -0.00000 -0.00002 0.00001 -0.00001 1.87708 A104 1.89048 0.00000 -0.00002 0.00001 -0.00001 1.89047 A105 1.87991 0.00000 -0.00002 0.00004 0.00002 1.87993 A106 1.87959 -0.00030 -0.00012 -0.00006 -0.00020 1.87939 A107 1.86163 -0.00004 -0.00019 0.00007 -0.00010 1.86152 A108 1.93095 0.00009 0.00014 0.00001 0.00015 1.93109 A109 1.97734 0.00035 0.00033 -0.00013 0.00020 1.97753 A110 1.89820 -0.00001 -0.00001 0.00007 0.00007 1.89827 A111 1.91586 -0.00007 -0.00015 0.00004 -0.00011 1.91575 A112 1.93524 -0.00015 -0.00013 0.00019 0.00005 1.93529 A113 1.84361 0.00004 0.00006 -0.00004 0.00003 1.84364 A114 1.88422 -0.00006 0.00015 -0.00009 0.00005 1.88427 A115 1.95841 0.00007 -0.00002 -0.00011 -0.00014 1.95827 A116 1.90584 0.00005 0.00004 -0.00004 0.00001 1.90585 A117 1.93468 0.00004 -0.00010 0.00010 -0.00000 1.93467 A118 2.01790 -0.00001 0.00010 -0.00001 0.00008 2.01798 A119 1.97310 0.00003 -0.00013 -0.00002 -0.00016 1.97294 A120 1.96071 0.00001 0.00011 -0.00003 0.00008 1.96079 A121 1.75962 0.00002 -0.00018 -0.00004 -0.00021 1.75941 A122 1.87181 -0.00001 -0.00002 0.00008 0.00006 1.87187 A123 1.86418 -0.00005 0.00010 0.00003 0.00013 1.86431 A124 1.92637 0.00005 -0.00006 0.00019 0.00012 1.92649 A125 1.88699 0.00008 -0.00003 -0.00006 -0.00009 1.88691 A126 1.91615 -0.00003 0.00002 0.00001 0.00004 1.91619 A127 1.78703 -0.00014 0.00003 -0.00005 -0.00000 1.78702 A128 1.98780 0.00003 -0.00002 -0.00006 -0.00009 1.98772 A129 1.95410 0.00000 0.00006 -0.00004 0.00002 1.95412 A130 2.12347 0.00004 0.00003 -0.00001 0.00002 2.12348 A131 2.12560 -0.00005 0.00002 0.00001 0.00002 2.12562 A132 2.03412 0.00001 -0.00005 0.00001 -0.00004 2.03408 A133 2.13839 0.00001 -0.00003 0.00000 -0.00003 2.13836 A134 2.12860 -0.00002 -0.00004 -0.00006 -0.00010 2.12850 A135 2.01616 0.00001 0.00007 0.00006 0.00013 2.01629 A136 2.07578 0.00006 0.00009 -0.00005 0.00004 2.07582 A137 2.14610 -0.00007 -0.00011 0.00000 -0.00011 2.14599 A138 2.06131 0.00001 0.00002 0.00005 0.00007 2.06138 A139 2.23912 0.00010 0.00009 0.00002 0.00011 2.23923 A140 1.83980 -0.00004 0.00004 -0.00002 0.00001 1.83981 A141 2.20421 -0.00006 -0.00012 0.00000 -0.00012 2.20409 A142 2.32082 -0.00011 -0.00005 0.00002 -0.00003 2.32079 A143 1.92865 0.00006 -0.00002 0.00004 0.00001 1.92866 A144 2.03372 0.00005 0.00007 -0.00005 0.00002 2.03374 A145 1.97566 0.00006 -0.00002 0.00000 -0.00001 1.97565 A146 2.11341 -0.00002 -0.00002 0.00002 0.00000 2.11341 A147 2.19405 -0.00004 0.00003 -0.00002 0.00001 2.19407 A148 2.24503 0.00002 0.00002 -0.00005 -0.00003 2.24500 A149 2.01902 -0.00001 -0.00002 0.00003 0.00001 2.01903 A150 2.01913 -0.00001 -0.00000 0.00002 0.00002 2.01915 D1 3.04825 -0.00000 -0.00192 -0.00042 -0.00234 3.04591 D2 0.96606 0.00000 -0.00181 -0.00038 -0.00219 0.96386 D3 -1.12933 -0.00000 -0.00185 -0.00037 -0.00221 -1.13154 D4 -3.08486 -0.00067 -0.00132 -0.00015 -0.00146 -3.08632 D5 1.27287 -0.00027 -0.00139 -0.00016 -0.00154 1.27133 D6 -0.90947 -0.00037 -0.00175 -0.00007 -0.00182 -0.91128 D7 -0.44513 0.00023 -0.00468 0.00089 -0.00379 -0.44892 D8 1.45375 -0.00000 -0.00467 0.00087 -0.00380 1.44995 D9 -2.55531 0.00006 -0.00434 0.00074 -0.00360 -2.55891 D10 -0.89843 -0.00028 0.00187 0.00055 0.00242 -0.89601 D11 -2.82749 0.00030 0.00196 0.00053 0.00250 -2.82499 D12 1.19745 -0.00000 0.00196 0.00060 0.00257 1.20002 D13 -3.13451 0.00024 0.00017 -0.00079 -0.00062 -3.13513 D14 1.27694 0.00004 -0.00021 -0.00061 -0.00081 1.27612 D15 -0.95274 -0.00022 0.00004 -0.00086 -0.00083 -0.95357 D16 2.07930 -0.00083 0.00129 -0.00109 0.00021 2.07950 D17 -2.31926 -0.00039 0.00148 -0.00093 0.00055 -2.31871 D18 -0.02297 -0.00017 0.00122 -0.00083 0.00038 -0.02259 D19 -0.84573 -0.00028 0.00115 0.00013 0.00129 -0.84445 D20 -2.73547 0.00033 0.00102 0.00042 0.00144 -2.73403 D21 1.27761 0.00002 0.00120 0.00031 0.00151 1.27912 D22 -3.13238 -0.00002 -0.00351 -0.00052 -0.00403 -3.13641 D23 -1.27156 -0.00003 -0.00392 -0.00038 -0.00430 -1.27585 D24 0.93933 -0.00002 -0.00374 -0.00046 -0.00420 0.93514 D25 -1.79696 0.00000 0.00566 -0.00209 0.00356 -1.79339 D26 2.65862 0.00000 0.00549 -0.00206 0.00343 2.66206 D27 0.42819 0.00001 0.00543 -0.00201 0.00342 0.43161 D28 2.79789 0.00001 0.00022 -0.00042 -0.00020 2.79768 D29 -1.65614 0.00000 0.00026 -0.00043 -0.00017 -1.65631 D30 0.57381 -0.00000 0.00040 -0.00048 -0.00008 0.57373 D31 -2.07899 0.00025 0.00039 0.00046 0.00085 -2.07814 D32 2.10701 0.00005 0.00028 0.00036 0.00064 2.10765 D33 0.07885 0.00012 0.00027 0.00044 0.00071 0.07957 D34 -2.75692 0.00024 0.00413 -0.00105 0.00308 -2.75384 D35 -0.61691 -0.00007 0.00422 -0.00109 0.00312 -0.61379 D36 1.45709 0.00006 0.00410 -0.00122 0.00288 1.45997 D37 -1.49121 -0.00004 0.00041 0.00072 0.00113 -1.49008 D38 2.85044 0.00006 0.00042 0.00071 0.00112 2.85156 D39 0.71408 0.00002 0.00035 0.00078 0.00113 0.71521 D40 -1.26529 -0.00003 0.00032 -0.00037 -0.00006 -1.26535 D41 0.95315 -0.00003 0.00038 -0.00028 0.00011 0.95326 D42 2.98654 -0.00002 0.00034 -0.00016 0.00017 2.98671 D43 1.11710 -0.00002 0.00007 0.00003 0.00009 1.11719 D44 3.13268 0.00002 -0.00020 -0.00005 -0.00024 3.13243 D45 -1.03911 -0.00001 -0.00008 -0.00005 -0.00013 -1.03924 D46 -2.37542 -0.00019 -0.00231 0.00079 -0.00153 -2.37694 D47 -0.24750 0.00003 -0.00209 0.00063 -0.00146 -0.24896 D48 1.83539 -0.00004 -0.00231 0.00074 -0.00158 1.83381 D49 1.95830 -0.00005 0.00181 -0.00083 0.00098 1.95928 D50 -0.16735 -0.00007 0.00187 -0.00078 0.00109 -0.16626 D51 -2.23787 -0.00012 0.00188 -0.00082 0.00105 -2.23682 D52 -1.40182 0.00001 0.00068 -0.00006 0.00062 -1.40119 D53 2.76117 0.00001 0.00090 -0.00012 0.00077 2.76194 D54 0.72103 0.00001 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0.00171 -0.00013 0.00158 -2.76365 D109 1.32589 0.00003 0.00172 -0.00029 0.00143 1.32732 D110 -0.74949 -0.00001 0.00171 -0.00038 0.00133 -0.74816 D111 -2.91796 -0.00016 0.00169 0.00064 0.00233 -2.91562 D112 -0.88664 -0.00000 0.00178 0.00066 0.00244 -0.88420 D113 1.22602 -0.00006 0.00169 0.00063 0.00232 1.22834 D114 1.25460 -0.00010 0.00171 0.00068 0.00239 1.25698 D115 -2.99727 0.00006 0.00180 0.00070 0.00249 -2.99478 D116 -0.88462 0.00000 0.00171 0.00066 0.00238 -0.88224 D117 -0.86356 -0.00010 0.00165 0.00055 0.00220 -0.86137 D118 1.16776 0.00006 0.00173 0.00057 0.00230 1.17006 D119 -3.00278 -0.00000 0.00165 0.00054 0.00219 -3.00059 D120 -0.94006 0.00005 0.00023 -0.00007 0.00016 -0.93990 D121 -3.03792 0.00005 0.00019 -0.00005 0.00015 -3.03778 D122 1.15636 0.00005 0.00020 -0.00003 0.00016 1.15652 D123 1.08406 -0.00005 0.00024 -0.00022 0.00002 1.08408 D124 -1.01380 -0.00005 0.00020 -0.00020 0.00001 -1.01379 D125 -3.10270 -0.00005 0.00021 -0.00019 0.00002 -3.10268 D126 -3.08101 -0.00000 0.00040 -0.00012 0.00028 -3.08072 D127 1.10432 -0.00000 0.00036 -0.00009 0.00027 1.10459 D128 -0.98458 -0.00000 0.00036 -0.00008 0.00028 -0.98430 D129 0.99957 -0.00001 0.00059 -0.00008 0.00051 1.00009 D130 3.08861 -0.00000 0.00064 -0.00011 0.00053 3.08914 D131 -1.11065 -0.00000 0.00065 -0.00005 0.00060 -1.11005 D132 -0.99539 0.00001 0.00052 0.00011 0.00064 -0.99476 D133 1.09364 0.00001 0.00057 0.00009 0.00066 1.09430 D134 -3.10561 0.00001 0.00059 0.00014 0.00072 -3.10489 D135 -3.11555 -0.00000 0.00048 -0.00001 0.00047 -3.11507 D136 -1.02651 -0.00000 0.00053 -0.00004 0.00049 -1.02602 D137 1.05742 -0.00000 0.00055 0.00001 0.00056 1.05798 D138 -0.68988 0.00000 -0.00031 -0.00033 -0.00064 -0.69052 D139 2.44866 0.00000 -0.00015 -0.00038 -0.00052 2.44813 D140 1.53791 -0.00003 -0.00028 -0.00027 -0.00055 1.53737 D141 -1.60674 -0.00002 -0.00012 -0.00031 -0.00043 -1.60717 D142 -2.68742 0.00000 -0.00026 -0.00029 -0.00056 -2.68797 D143 0.45112 0.00001 -0.00010 -0.00034 -0.00044 0.45068 D144 3.08600 -0.00000 -0.00002 -0.00043 -0.00044 3.08556 D145 0.97589 0.00000 -0.00005 -0.00042 -0.00047 0.97542 D146 -1.10820 -0.00000 -0.00003 -0.00044 -0.00047 -1.10866 D147 -1.10658 -0.00000 -0.00010 -0.00044 -0.00054 -1.10712 D148 3.06649 -0.00000 -0.00013 -0.00044 -0.00056 3.06592 D149 0.98240 -0.00000 -0.00011 -0.00046 -0.00056 0.98184 D150 0.98762 -0.00000 -0.00010 -0.00044 -0.00055 0.98707 D151 -1.12250 -0.00000 -0.00014 -0.00044 -0.00057 -1.12307 D152 3.07660 -0.00000 -0.00012 -0.00046 -0.00057 3.07603 D153 -2.99242 0.00001 -0.00035 -0.00010 -0.00046 -2.99288 D154 -0.92515 0.00000 -0.00045 -0.00012 -0.00057 -0.92572 D155 1.12620 0.00000 -0.00043 -0.00013 -0.00057 1.12563 D156 -0.87808 0.00000 -0.00061 -0.00002 -0.00063 -0.87871 D157 1.18918 -0.00001 -0.00070 -0.00004 -0.00074 1.18844 D158 -3.04266 -0.00001 -0.00069 -0.00005 -0.00074 -3.04339 D159 1.18516 0.00000 -0.00061 -0.00002 -0.00063 1.18453 D160 -3.03076 -0.00000 -0.00071 -0.00004 -0.00074 -3.03151 D161 -0.97941 -0.00000 -0.00069 -0.00005 -0.00074 -0.98016 D162 1.02865 -0.00039 -0.00070 0.00090 0.00019 1.02884 D163 3.08562 -0.00040 -0.00073 0.00090 0.00017 3.08579 D164 -1.04536 -0.00026 -0.00083 0.00092 0.00009 -1.04528 D165 -1.08306 -0.00005 -0.00081 0.00089 0.00007 -1.08299 D166 0.97390 -0.00006 -0.00084 0.00089 0.00006 0.97396 D167 3.12611 0.00008 -0.00094 0.00091 -0.00003 3.12608 D168 3.08374 -0.00014 -0.00081 0.00103 0.00021 3.08396 D169 -1.14248 -0.00014 -0.00084 0.00103 0.00020 -1.14228 D170 1.00973 -0.00000 -0.00094 0.00105 0.00011 1.00984 D171 0.62956 0.00000 0.00042 0.00047 0.00089 0.63045 D172 -2.52118 0.00001 0.00042 0.00060 0.00102 -2.52017 D173 -1.45463 0.00001 0.00062 0.00049 0.00111 -1.45352 D174 1.67781 0.00002 0.00062 0.00062 0.00124 1.67905 D175 2.77282 0.00001 0.00047 0.00045 0.00092 2.77374 D176 -0.37793 0.00002 0.00047 0.00058 0.00105 -0.37687 D177 2.68697 0.00005 0.00119 -0.00028 0.00092 2.68789 D178 0.55319 0.00000 0.00143 -0.00022 0.00121 0.55441 D179 -1.39405 0.00005 0.00140 -0.00027 0.00113 -1.39291 D180 -1.53131 -0.00015 0.00111 -0.00039 0.00072 -1.53059 D181 2.61809 -0.00020 0.00134 -0.00033 0.00101 2.61911 D182 0.67085 -0.00015 0.00131 -0.00037 0.00094 0.67179 D183 0.59432 0.00001 0.00122 -0.00035 0.00086 0.59518 D184 -1.53946 -0.00004 0.00145 -0.00030 0.00116 -1.53831 D185 2.79648 0.00002 0.00142 -0.00034 0.00108 2.79756 D186 -1.49542 -0.00001 -0.00083 0.00062 -0.00021 -1.49563 D187 0.51012 0.00003 -0.00087 0.00061 -0.00026 0.50987 D188 2.62321 -0.00003 -0.00079 0.00050 -0.00028 2.62293 D189 2.67711 0.00011 -0.00070 0.00048 -0.00021 2.67690 D190 -1.60052 0.00015 -0.00074 0.00047 -0.00026 -1.60079 D191 0.51256 0.00009 -0.00065 0.00036 -0.00029 0.51227 D192 0.54118 -0.00003 -0.00067 0.00054 -0.00013 0.54105 D193 2.54673 0.00001 -0.00072 0.00053 -0.00018 2.54655 D194 -1.62336 -0.00006 -0.00063 0.00042 -0.00021 -1.62357 D195 -0.75879 -0.00001 -0.00032 -0.00001 -0.00034 -0.75913 D196 -2.79287 -0.00003 -0.00026 -0.00018 -0.00043 -2.79331 D197 1.35417 0.00001 -0.00028 -0.00006 -0.00034 1.35383 D198 1.40602 0.00002 -0.00039 -0.00006 -0.00045 1.40556 D199 -0.62807 -0.00001 -0.00032 -0.00023 -0.00055 -0.62862 D200 -2.76421 0.00003 -0.00034 -0.00011 -0.00045 -2.76466 D201 -2.92407 -0.00000 -0.00045 0.00002 -0.00043 -2.92449 D202 1.32504 -0.00003 -0.00038 -0.00014 -0.00052 1.32451 D203 -0.81111 0.00001 -0.00040 -0.00003 -0.00043 -0.81153 D204 0.00174 0.00002 0.00032 -0.00009 0.00024 0.00198 D205 -3.13845 0.00002 0.00019 -0.00002 0.00017 -3.13828 D206 -3.14072 0.00001 0.00024 -0.00010 0.00014 -3.14058 D207 0.00227 0.00001 0.00011 -0.00003 0.00008 0.00235 D208 -0.00555 -0.00001 0.00001 0.00013 0.00014 -0.00542 D209 3.13495 -0.00001 0.00012 0.00007 0.00019 3.13514 D210 -3.13666 -0.00001 -0.00006 -0.00005 -0.00012 -3.13678 D211 0.00384 -0.00001 0.00004 -0.00011 -0.00007 0.00377 Item Value Threshold Converged? Maximum Force 0.001153 0.002500 YES RMS Force 0.000130 0.001667 YES Maximum Displacement 0.019715 0.010000 NO RMS Displacement 0.003240 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H36N7O16P3S)] Deg. of freedom 246 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -12.163391 -1.760095 -1.898675 2 15 0 0.768058 4.116025 -0.636622 3 15 0 3.333551 3.148666 -0.931985 4 15 0 8.107217 -1.751015 0.231055 5 8 0 1.939265 3.098467 -0.049479 6 8 0 -0.438048 3.995771 0.366043 7 8 0 4.289183 2.108360 -0.206606 8 8 0 6.546291 -2.128366 0.260831 9 8 0 0.282232 3.381298 -1.972979 10 8 0 3.978005 4.548815 -0.542702 11 8 0 8.703518 -2.781882 1.311094 12 8 0 8.556286 -2.379489 -1.183107 13 8 0 -1.393456 0.587183 2.550732 14 8 0 4.549936 -3.581446 -0.856965 15 8 0 4.046483 -0.479633 0.899216 16 8 0 1.331627 5.481992 -0.789280 17 8 0 3.023395 2.874451 -2.362977 18 8 0 8.455874 -0.326764 0.441762 19 8 0 -3.526967 -0.699190 1.281375 20 8 0 -8.856808 -0.463329 1.381303 21 7 0 -4.909595 0.845849 2.186823 22 7 0 -8.290239 -1.212085 -0.690245 23 7 0 -2.261740 -3.022866 0.016468 24 7 0 2.180462 -1.820467 0.546640 25 7 0 0.056784 -1.206790 0.951975 26 7 0 -0.598864 -4.425526 -0.793758 27 7 0 1.757247 -3.946732 -0.604829 28 6 0 -2.161610 2.288530 0.895255 29 6 0 -2.493867 1.338244 2.107370 30 6 0 -10.605600 -0.848287 -1.507700 31 6 0 -0.770893 2.864599 1.230354 32 6 0 -9.576663 -1.842266 -0.954344 33 6 0 -6.123039 0.056348 1.998050 34 6 0 4.781315 0.955508 -0.935735 35 6 0 -6.664254 0.124829 0.562797 36 6 0 -2.114618 1.535089 -0.446658 37 6 0 -3.198491 3.424710 0.824471 38 6 0 3.644527 -1.806646 0.629368 39 6 0 5.173939 -0.110666 0.078223 40 6 0 4.336095 -2.219581 -0.691453 41 6 0 5.638992 -1.413942 -0.598185 42 6 0 -3.682518 0.400671 1.817856 43 6 0 -8.037187 -0.539921 0.472095 44 6 0 -0.957626 -3.284893 -0.159996 45 6 0 1.380039 -2.821525 0.028841 46 6 0 0.069161 -2.419011 0.286961 47 6 0 1.324603 -0.891142 1.095330 48 6 0 0.698664 -4.681956 -0.975405 49 1 0 -12.896290 -0.674579 -2.224426 50 1 0 1.078004 3.168112 -2.519669 51 1 0 3.279203 5.246844 -0.613850 52 1 0 8.880499 -2.325238 2.150381 53 1 0 9.385973 -1.976785 -1.489830 54 1 0 -1.171809 -0.125428 1.905010 55 1 0 3.652050 -3.990248 -0.894753 56 1 0 -4.979820 1.737170 2.656564 57 1 0 -7.595581 -1.199190 -1.423406 58 1 0 -2.926568 -3.708534 -0.309881 59 1 0 -2.591932 -2.186279 0.493920 60 1 0 -2.760293 1.986571 2.953884 61 1 0 -10.803455 -0.083033 -0.753618 62 1 0 -10.222066 -0.371004 -2.414699 63 1 0 -0.748975 3.272844 2.243935 64 1 0 0.003042 2.104369 1.147246 65 1 0 -9.416644 -2.663880 -1.660261 66 1 0 -9.940902 -2.263130 -0.013825 67 1 0 -6.886615 0.417689 2.689031 68 1 0 -5.896303 -0.981206 2.259159 69 1 0 4.013308 0.604312 -1.629319 70 1 0 5.664063 1.261292 -1.506371 71 1 0 -6.782470 1.176769 0.269323 72 1 0 -5.944384 -0.328268 -0.126978 73 1 0 -3.235685 3.998227 1.760008 74 1 0 -1.429029 0.682939 -0.403495 75 1 0 -1.779638 2.201479 -1.246001 76 1 0 -3.103777 1.153297 -0.718476 77 1 0 -2.949558 4.121922 0.020099 78 1 0 -4.199601 3.028128 0.623804 79 1 0 3.958687 -2.478140 1.438416 80 1 0 5.952351 0.286345 0.733711 81 1 0 3.749198 -1.783217 -1.518692 82 1 0 6.098558 -1.264149 -1.579566 83 1 0 1.701976 -0.000911 1.575699 84 1 0 0.927625 -5.610459 -1.493585 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0811719 0.0209837 0.0178995 808 basis functions, 1584 primitive gaussians, 808 cartesian basis functions 200 alpha electrons 200 beta electrons nuclear repulsion energy 7638.3936495085 Hartrees. NAtoms= 84 NActive= 84 NUniq= 84 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) (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) (A) (A) (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) = -3831.30205603 A.U. after 8 cycles Convg = 0.5119D-08 -V/T = 2.0071 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000719750 RMS 0.000076868 Step number 88 out of a maximum of 457 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 4.74D+00 RLast= 1.89D-02 DXMaxT set to 2.50D-01 Eigenvalues --- 0.00050 0.00186 0.00235 0.00266 0.00274 Eigenvalues --- 0.00286 0.00309 0.00390 0.00459 0.00525 Eigenvalues --- 0.00556 0.00703 0.00737 0.00820 0.01026 Eigenvalues --- 0.01212 0.01338 0.01435 0.01676 0.01830 Eigenvalues --- 0.01878 0.01998 0.02097 0.02174 0.02202 Eigenvalues --- 0.02233 0.02263 0.02377 0.02435 0.02552 Eigenvalues --- 0.02556 0.02630 0.02767 0.02801 0.02909 Eigenvalues --- 0.02987 0.03146 0.03226 0.03443 0.03585 Eigenvalues --- 0.03649 0.03890 0.04088 0.04290 0.04390 Eigenvalues --- 0.04455 0.04503 0.04524 0.04597 0.04994 Eigenvalues --- 0.05061 0.05138 0.05175 0.05295 0.05343 Eigenvalues --- 0.05349 0.05402 0.05432 0.05451 0.05481 Eigenvalues --- 0.05512 0.05555 0.05578 0.05598 0.05668 Eigenvalues --- 0.05735 0.05773 0.05809 0.05854 0.06046 Eigenvalues --- 0.06084 0.06525 0.06877 0.06930 0.07460 Eigenvalues --- 0.07646 0.08666 0.09183 0.09238 0.09743 Eigenvalues --- 0.09789 0.09937 0.10442 0.10914 0.11764 Eigenvalues --- 0.12195 0.12312 0.12876 0.12975 0.13058 Eigenvalues --- 0.13271 0.13564 0.13839 0.13958 0.14113 Eigenvalues --- 0.14296 0.14567 0.15027 0.15616 0.15763 Eigenvalues --- 0.15776 0.15870 0.15924 0.15962 0.15987 Eigenvalues --- 0.15998 0.16012 0.16029 0.16034 0.16056 Eigenvalues --- 0.16074 0.16103 0.16148 0.16178 0.16204 Eigenvalues --- 0.16486 0.16548 0.16718 0.17067 0.17444 Eigenvalues --- 0.17552 0.18005 0.18396 0.18666 0.19548 Eigenvalues --- 0.20147 0.20467 0.21080 0.21113 0.21499 Eigenvalues --- 0.21839 0.21939 0.22006 0.22118 0.22244 Eigenvalues --- 0.22516 0.22588 0.22859 0.23165 0.23630 Eigenvalues --- 0.23677 0.24328 0.24831 0.24902 0.24954 Eigenvalues --- 0.25078 0.25194 0.25320 0.25456 0.25826 Eigenvalues --- 0.25982 0.26043 0.26342 0.26500 0.26654 Eigenvalues --- 0.27022 0.27160 0.27569 0.27757 0.27944 Eigenvalues --- 0.28092 0.29315 0.29860 0.30421 0.32283 Eigenvalues --- 0.33877 0.33959 0.34079 0.34152 0.34163 Eigenvalues --- 0.34226 0.34242 0.34294 0.34317 0.34344 Eigenvalues --- 0.34442 0.34460 0.34489 0.34507 0.34538 Eigenvalues --- 0.34581 0.34616 0.34643 0.34675 0.34901 Eigenvalues --- 0.35147 0.35287 0.35965 0.36859 0.37070 Eigenvalues --- 0.38513 0.38872 0.39726 0.40229 0.41625 Eigenvalues --- 0.41849 0.43623 0.44084 0.44363 0.45578 Eigenvalues --- 0.46981 0.47706 0.48313 0.49230 0.50203 Eigenvalues --- 0.50696 0.51453 0.51673 0.52172 0.52596 Eigenvalues --- 0.53350 0.54036 0.55367 0.55759 0.56563 Eigenvalues --- 0.58958 0.60899 0.61116 0.61950 0.63068 Eigenvalues --- 0.64554 0.65586 0.67845 0.70178 0.71676 Eigenvalues --- 0.73702 0.76575 0.76739 0.77745 0.78233 Eigenvalues --- 0.79986 0.85823 0.91798 0.93142 0.93801 Eigenvalues --- 0.94767 0.97401 0.98501 0.99107 1.00450 Eigenvalues --- 1.00774 1.01706 1.02991 1.19220 2.66361 Eigenvalues --- 14.827561000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.479 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.10180 0.62922 -0.30388 -1.13890 0.56279 DIIS coeff's: 0.58817 -0.16369 -0.17182 -0.30814 0.10711 DIIS coeff's: 0.07008 0.10339 -0.04529 -0.02360 -0.01429 DIIS coeff's: 0.00872 0.00233 0.01677 -0.02077 Cosine: 0.517 > 0.500 Length: 1.669 GDIIS step was calculated using 19 of the last 36 vectors. Iteration 1 RMS(Cart)= 0.00508631 RMS(Int)= 0.00000649 Iteration 2 RMS(Cart)= 0.00002972 RMS(Int)= 0.00000415 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000415 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.49010 -0.00000 0.00002 -0.00001 0.00001 3.49011 R2 2.55050 0.00000 -0.00001 0.00001 -0.00001 2.55049 R3 3.13483 0.00019 -0.00014 0.00012 -0.00002 3.13481 R4 2.97263 -0.00001 0.00001 -0.00003 -0.00002 2.97261 R5 3.02456 0.00008 0.00001 0.00006 0.00007 3.02463 R6 2.80723 -0.00000 0.00005 0.00004 0.00009 2.80733 R7 3.11969 -0.00004 0.00017 0.00006 0.00023 3.11992 R8 3.00082 0.00002 -0.00009 -0.00008 -0.00017 3.00065 R9 3.00418 -0.00004 -0.00019 -0.00012 -0.00031 3.00387 R10 2.81508 -0.00000 0.00003 -0.00002 0.00001 2.81509 R11 3.03521 -0.00004 -0.00002 -0.00003 -0.00004 3.03517 R12 3.03814 0.00001 0.00005 0.00003 0.00008 3.03822 R13 3.04504 0.00003 0.00003 0.00004 0.00007 3.04511 R14 2.79938 0.00001 -0.00000 0.00000 0.00000 2.79938 R15 2.76273 0.00006 -0.00020 0.00009 -0.00011 2.76263 R16 2.74036 -0.00004 0.00008 -0.00020 -0.00013 2.74023 R17 2.71983 0.00000 -0.00012 -0.00001 -0.00013 2.71970 R18 1.86841 0.00002 -0.00005 0.00003 -0.00002 1.86839 R19 1.87134 -0.00001 0.00017 0.00009 0.00026 1.87159 R20 1.83629 0.00001 0.00000 0.00001 0.00001 1.83630 R21 1.83666 0.00001 -0.00000 0.00001 0.00000 1.83667 R22 2.65341 0.00001 0.00002 0.00006 0.00008 2.65349 R23 1.86490 0.00002 -0.00003 0.00002 -0.00001 1.86489 R24 2.62379 -0.00000 0.00007 -0.00004 0.00003 2.62382 R25 1.86571 0.00000 -0.00000 0.00002 0.00001 1.86572 R26 2.66937 0.00015 -0.00006 0.00008 0.00002 2.66939 R27 2.72627 0.00009 0.00027 -0.00001 0.00025 2.72652 R28 2.33111 0.00002 -0.00006 0.00003 -0.00003 2.33108 R29 2.31775 0.00000 0.00003 0.00000 0.00004 2.31779 R30 2.75887 -0.00000 -0.00002 0.00002 0.00001 2.75887 R31 2.56338 -0.00005 0.00016 -0.00009 0.00007 2.56345 R32 1.90857 0.00001 -0.00003 0.00002 -0.00001 1.90856 R33 2.75263 -0.00000 -0.00004 0.00002 -0.00002 2.75261 R34 2.58200 0.00001 -0.00002 -0.00001 -0.00003 2.58197 R35 1.90876 0.00000 0.00000 -0.00001 -0.00001 1.90875 R36 2.53569 -0.00002 0.00008 0.00001 0.00009 2.53578 R37 1.90726 0.00001 -0.00001 -0.00000 -0.00001 1.90724 R38 1.92424 0.00002 -0.00007 0.00001 -0.00006 1.92418 R39 2.77122 -0.00003 0.00014 0.00005 0.00019 2.77141 R40 2.61228 -0.00000 -0.00008 0.00003 -0.00005 2.61222 R41 2.60289 0.00001 -0.00002 0.00003 0.00001 2.60290 R42 2.61294 -0.00000 -0.00002 -0.00000 -0.00002 2.61292 R43 2.48379 0.00004 0.00002 0.00002 0.00004 2.48382 R44 2.55736 -0.00001 -0.00008 -0.00000 -0.00008 2.55727 R45 2.52286 -0.00001 0.00003 -0.00000 0.00003 2.52289 R46 2.54231 0.00000 0.00003 0.00000 0.00003 2.54234 R47 2.53426 -0.00003 -0.00005 -0.00002 -0.00006 2.53420 R48 2.97754 0.00004 -0.00008 0.00004 -0.00005 2.97749 R49 2.91425 -0.00005 0.00008 -0.00002 0.00006 2.91431 R50 2.90957 0.00000 -0.00004 -0.00000 -0.00005 2.90952 R51 2.90983 -0.00000 -0.00003 -0.00002 -0.00006 2.90978 R52 2.91272 -0.00003 -0.00012 0.00000 -0.00012 2.91260 R53 2.07689 0.00001 0.00003 -0.00000 0.00003 2.07693 R54 2.89869 0.00000 0.00001 0.00000 0.00002 2.89870 R55 2.06439 0.00000 -0.00000 0.00000 -0.00000 2.06439 R56 2.06797 -0.00000 0.00000 -0.00000 -0.00000 2.06797 R57 2.06533 -0.00000 -0.00000 -0.00000 -0.00001 2.06533 R58 2.05610 -0.00002 0.00002 -0.00003 -0.00001 2.05609 R59 2.06921 -0.00000 0.00002 -0.00001 0.00001 2.06922 R60 2.06523 0.00000 -0.00002 -0.00000 -0.00002 2.06521 R61 2.90155 -0.00000 0.00003 0.00006 0.00009 2.90164 R62 2.06238 0.00000 0.00001 -0.00002 -0.00001 2.06237 R63 2.06673 0.00001 -0.00000 0.00001 0.00001 2.06674 R64 2.87772 0.00002 -0.00014 0.00004 -0.00010 2.87762 R65 2.06511 0.00001 0.00000 0.00001 0.00002 2.06513 R66 2.06869 0.00001 0.00001 0.00000 0.00001 2.06869 R67 2.88768 -0.00000 -0.00011 0.00002 -0.00008 2.88759 R68 2.07584 0.00000 -0.00002 0.00000 -0.00002 2.07582 R69 2.06949 -0.00000 -0.00001 -0.00001 -0.00002 2.06947 R70 2.06841 -0.00000 -0.00001 0.00001 -0.00001 2.06841 R71 2.06598 0.00000 -0.00003 0.00004 0.00002 2.06600 R72 2.06844 -0.00001 0.00003 -0.00003 -0.00000 2.06844 R73 2.07486 0.00000 0.00002 -0.00000 0.00002 2.07488 R74 2.06585 0.00000 0.00001 -0.00002 -0.00001 2.06584 R75 2.06989 0.00001 -0.00000 -0.00000 -0.00000 2.06988 R76 2.92349 -0.00004 0.00003 0.00005 0.00009 2.92358 R77 2.07368 0.00000 -0.00002 -0.00001 -0.00003 2.07365 R78 2.91063 -0.00002 -0.00004 -0.00008 -0.00012 2.91050 R79 2.06422 -0.00000 -0.00004 0.00002 -0.00002 2.06420 R80 2.90016 -0.00010 -0.00014 0.00006 -0.00007 2.90008 R81 2.08657 -0.00000 -0.00001 -0.00001 -0.00002 2.08656 R82 2.06728 0.00000 0.00001 0.00000 0.00001 2.06730 R83 2.67502 0.00005 0.00003 0.00003 0.00006 2.67508 R84 2.63686 -0.00006 0.00001 -0.00001 0.00001 2.63686 R85 2.04027 0.00001 -0.00003 0.00003 0.00000 2.04027 R86 2.05542 0.00000 -0.00000 -0.00000 -0.00000 2.05542 A1 1.68307 0.00000 0.00006 0.00000 0.00006 1.68313 A2 1.84298 0.00029 0.00005 0.00019 0.00024 1.84322 A3 1.80107 -0.00012 0.00021 -0.00006 0.00016 1.80123 A4 1.90981 -0.00006 0.00004 -0.00013 -0.00009 1.90972 A5 1.83835 0.00005 -0.00017 -0.00007 -0.00024 1.83811 A6 2.01161 -0.00013 0.00017 0.00004 0.00020 2.01181 A7 2.03920 0.00000 -0.00027 0.00004 -0.00023 2.03897 A8 1.81744 0.00026 -0.00025 -0.00001 -0.00026 1.81718 A9 1.81137 -0.00033 0.00019 -0.00017 0.00002 1.81139 A10 1.90929 0.00013 -0.00004 0.00005 0.00001 1.90930 A11 1.79382 -0.00008 0.00007 -0.00014 -0.00007 1.79375 A12 2.03030 -0.00001 0.00007 0.00005 0.00012 2.03043 A13 2.07345 0.00002 -0.00007 0.00019 0.00012 2.07357 A14 1.76946 0.00001 -0.00030 0.00002 -0.00028 1.76918 A15 1.76754 -0.00001 -0.00013 -0.00010 -0.00023 1.76731 A16 2.03978 0.00000 0.00032 0.00011 0.00043 2.04021 A17 1.80917 -0.00001 0.00046 0.00003 0.00049 1.80966 A18 2.01931 -0.00000 -0.00018 -0.00009 -0.00027 2.01904 A19 2.01997 0.00001 -0.00016 0.00002 -0.00014 2.01983 A20 1.96973 -0.00072 -0.00054 0.00015 -0.00040 1.96933 A21 2.22753 0.00037 0.00058 -0.00005 0.00053 2.22806 A22 2.08906 0.00050 0.00058 0.00020 0.00078 2.08984 A23 2.07710 -0.00001 0.00035 -0.00001 0.00034 2.07744 A24 1.89266 -0.00000 -0.00002 0.00006 0.00003 1.89270 A25 1.89353 -0.00000 -0.00019 0.00015 -0.00004 1.89349 A26 1.92459 0.00000 -0.00029 -0.00012 -0.00041 1.92418 A27 1.93185 -0.00000 -0.00002 -0.00007 -0.00008 1.93177 A28 1.93441 0.00001 0.00015 -0.00019 -0.00004 1.93438 A29 1.84484 0.00003 -0.00001 -0.00001 -0.00002 1.84482 A30 1.93257 -0.00008 0.00001 -0.00002 -0.00007 1.93250 A31 2.14032 -0.00000 -0.00002 -0.00008 -0.00010 2.14022 A32 2.07099 0.00001 0.00001 0.00006 0.00007 2.07106 A33 2.07036 -0.00000 0.00003 0.00001 0.00004 2.07040 A34 2.13014 -0.00000 -0.00002 0.00001 -0.00001 2.13014 A35 2.07292 0.00000 0.00004 0.00002 0.00006 2.07299 A36 2.07582 -0.00000 0.00005 -0.00000 0.00005 2.07587 A37 2.05445 -0.00001 0.00002 -0.00003 0.00001 2.05446 A38 2.13797 0.00001 -0.00009 0.00000 -0.00007 2.13790 A39 2.08997 0.00000 0.00006 0.00000 0.00009 2.09006 A40 2.22186 -0.00029 -0.00020 -0.00003 -0.00024 2.22163 A41 2.20373 0.00028 0.00029 0.00005 0.00034 2.20407 A42 1.85253 0.00001 0.00000 -0.00001 -0.00001 1.85253 A43 1.82799 0.00006 -0.00001 0.00005 0.00004 1.82803 A44 2.07518 -0.00000 0.00001 -0.00001 -0.00000 2.07517 A45 1.94697 0.00001 0.00001 0.00003 0.00004 1.94701 A46 1.82171 -0.00004 -0.00004 0.00006 0.00002 1.82173 A47 1.96251 0.00007 -0.00018 0.00008 -0.00011 1.96241 A48 1.91599 -0.00004 0.00022 -0.00008 0.00013 1.91612 A49 1.92267 -0.00000 0.00006 -0.00014 -0.00009 1.92258 A50 1.91943 0.00003 -0.00018 0.00013 -0.00005 1.91938 A51 1.91938 -0.00002 0.00012 -0.00004 0.00009 1.91946 A52 1.98258 0.00001 -0.00025 0.00001 -0.00023 1.98235 A53 1.91592 0.00003 -0.00001 0.00006 0.00004 1.91596 A54 1.83621 -0.00001 0.00005 0.00002 0.00007 1.83629 A55 1.96599 0.00000 0.00027 -0.00003 0.00024 1.96623 A56 1.86279 -0.00001 -0.00003 0.00001 -0.00002 1.86278 A57 1.89289 -0.00003 -0.00004 -0.00008 -0.00012 1.89277 A58 1.89889 -0.00000 -0.00007 0.00004 -0.00004 1.89886 A59 1.91687 0.00000 0.00002 -0.00000 0.00002 1.91689 A60 1.91292 0.00000 0.00005 -0.00001 0.00004 1.91295 A61 1.90329 -0.00000 -0.00006 -0.00001 -0.00007 1.90322 A62 1.92466 -0.00000 0.00010 -0.00002 0.00007 1.92473 A63 1.90718 0.00000 -0.00003 0.00001 -0.00002 1.90715 A64 1.94537 0.00016 -0.00023 0.00020 -0.00002 1.94534 A65 1.82833 -0.00010 0.00010 -0.00012 -0.00002 1.82831 A66 1.91083 -0.00001 0.00004 -0.00003 0.00001 1.91083 A67 1.93814 -0.00009 -0.00015 0.00013 -0.00002 1.93812 A68 1.94320 0.00002 0.00009 -0.00008 0.00001 1.94322 A69 1.89396 0.00002 0.00015 -0.00011 0.00004 1.89400 A70 1.95786 -0.00001 0.00002 -0.00004 -0.00002 1.95784 A71 1.88857 0.00000 0.00007 -0.00002 0.00005 1.88862 A72 1.88064 0.00000 -0.00007 0.00003 -0.00004 1.88061 A73 1.93017 0.00000 0.00005 0.00001 0.00006 1.93023 A74 1.91392 0.00000 -0.00011 0.00001 -0.00011 1.91382 A75 1.89079 -0.00000 0.00005 0.00000 0.00005 1.89084 A76 1.97112 -0.00000 -0.00003 0.00001 -0.00003 1.97110 A77 1.89718 -0.00000 0.00000 -0.00003 -0.00003 1.89715 A78 1.88583 0.00000 0.00000 0.00005 0.00006 1.88589 A79 1.90757 -0.00000 -0.00004 -0.00004 -0.00007 1.90750 A80 1.91618 -0.00000 0.00009 -0.00003 0.00006 1.91624 A81 1.88388 0.00000 -0.00002 0.00004 0.00002 1.88390 A82 1.88527 -0.00004 -0.00054 0.00007 -0.00046 1.88481 A83 1.91357 0.00015 0.00001 0.00006 0.00006 1.91364 A84 1.88987 -0.00012 0.00015 -0.00004 0.00011 1.88999 A85 1.95928 0.00005 0.00006 -0.00004 0.00003 1.95931 A86 1.91213 -0.00004 0.00032 0.00004 0.00035 1.91248 A87 1.90248 -0.00000 -0.00000 -0.00009 -0.00009 1.90239 A88 1.93133 -0.00001 -0.00014 -0.00001 -0.00015 1.93118 A89 1.90750 0.00000 -0.00017 0.00002 -0.00016 1.90734 A90 1.91623 0.00000 0.00001 -0.00000 0.00001 1.91625 A91 1.87972 -0.00000 0.00004 -0.00004 0.00000 1.87973 A92 1.95328 0.00001 0.00015 0.00004 0.00019 1.95347 A93 1.87410 -0.00000 0.00011 -0.00000 0.00010 1.87420 A94 1.94521 -0.00001 -0.00006 -0.00005 -0.00011 1.94510 A95 1.92656 -0.00000 0.00012 -0.00007 0.00005 1.92661 A96 1.93857 0.00000 -0.00009 0.00009 0.00000 1.93858 A97 1.88753 0.00000 0.00011 -0.00001 0.00010 1.88762 A98 1.87998 0.00000 -0.00007 0.00003 -0.00004 1.87994 A99 1.88382 -0.00000 -0.00001 0.00002 0.00000 1.88382 A100 1.94880 0.00000 0.00008 -0.00004 0.00004 1.94884 A101 1.92952 0.00000 0.00001 -0.00004 -0.00003 1.92949 A102 1.93555 -0.00001 0.00003 0.00000 0.00003 1.93558 A103 1.87708 -0.00000 -0.00005 0.00002 -0.00003 1.87705 A104 1.89047 0.00000 -0.00005 0.00003 -0.00002 1.89045 A105 1.87993 0.00000 -0.00003 0.00003 0.00001 1.87994 A106 1.87939 0.00021 0.00018 0.00006 0.00024 1.87964 A107 1.86152 0.00003 0.00018 0.00014 0.00030 1.86182 A108 1.93109 -0.00005 -0.00001 -0.00008 -0.00009 1.93101 A109 1.97753 -0.00026 -0.00012 -0.00024 -0.00035 1.97718 A110 1.89827 0.00004 -0.00012 0.00011 -0.00001 1.89825 A111 1.91575 0.00004 -0.00010 0.00001 -0.00009 1.91566 A112 1.93529 -0.00001 -0.00022 0.00012 -0.00009 1.93520 A113 1.84364 -0.00001 -0.00028 0.00005 -0.00025 1.84339 A114 1.88427 0.00006 -0.00007 -0.00008 -0.00014 1.88413 A115 1.95827 0.00007 0.00036 0.00005 0.00042 1.95870 A116 1.90585 -0.00004 0.00003 -0.00009 -0.00007 1.90578 A117 1.93467 -0.00007 0.00016 -0.00004 0.00012 1.93479 A118 2.01798 0.00001 0.00000 -0.00010 -0.00009 2.01789 A119 1.97294 -0.00003 0.00000 0.00000 0.00001 1.97295 A120 1.96079 0.00000 -0.00013 -0.00001 -0.00015 1.96064 A121 1.75941 0.00000 -0.00002 0.00008 0.00005 1.75947 A122 1.87187 -0.00001 0.00017 -0.00001 0.00016 1.87204 A123 1.86431 0.00003 -0.00001 0.00005 0.00005 1.86436 A124 1.92649 -0.00001 -0.00004 -0.00001 -0.00005 1.92644 A125 1.88691 -0.00004 -0.00013 0.00001 -0.00012 1.88678 A126 1.91619 0.00001 -0.00000 0.00000 -0.00001 1.91618 A127 1.78702 0.00008 -0.00010 0.00004 -0.00009 1.78694 A128 1.98772 -0.00002 0.00015 -0.00003 0.00013 1.98785 A129 1.95412 -0.00001 0.00011 0.00000 0.00012 1.95424 A130 2.12348 -0.00001 -0.00011 0.00006 -0.00005 2.12343 A131 2.12562 0.00003 0.00004 -0.00005 -0.00001 2.12561 A132 2.03408 -0.00002 0.00007 -0.00001 0.00006 2.03414 A133 2.13836 0.00001 -0.00001 0.00002 0.00001 2.13837 A134 2.12850 -0.00001 -0.00009 -0.00005 -0.00014 2.12836 A135 2.01629 0.00000 0.00010 0.00003 0.00013 2.01642 A136 2.07582 -0.00003 0.00004 -0.00006 -0.00002 2.07580 A137 2.14599 0.00003 -0.00009 0.00005 -0.00004 2.14595 A138 2.06138 0.00000 0.00005 0.00000 0.00006 2.06143 A139 2.23923 -0.00006 -0.00004 -0.00000 -0.00005 2.23919 A140 1.83981 0.00004 0.00002 0.00003 0.00005 1.83986 A141 2.20409 0.00001 0.00002 -0.00003 -0.00001 2.20408 A142 2.32079 0.00006 0.00009 0.00003 0.00011 2.32090 A143 1.92866 -0.00004 -0.00002 -0.00003 -0.00005 1.92861 A144 2.03374 -0.00002 -0.00007 0.00001 -0.00006 2.03367 A145 1.97565 -0.00007 0.00000 -0.00003 -0.00003 1.97561 A146 2.11341 0.00005 0.00002 0.00002 0.00004 2.11344 A147 2.19407 0.00003 -0.00002 0.00002 -0.00000 2.19407 A148 2.24500 -0.00001 -0.00003 0.00000 -0.00002 2.24498 A149 2.01903 0.00000 -0.00000 -0.00000 -0.00000 2.01903 A150 2.01915 0.00000 0.00003 -0.00000 0.00003 2.01918 D1 3.04591 0.00000 -0.00173 0.00014 -0.00159 3.04432 D2 0.96386 0.00000 -0.00162 0.00014 -0.00149 0.96238 D3 -1.13154 -0.00000 -0.00163 0.00013 -0.00150 -1.13303 D4 -3.08632 0.00021 0.00035 -0.00063 -0.00027 -3.08660 D5 1.27133 0.00010 0.00044 -0.00060 -0.00016 1.27117 D6 -0.91128 0.00020 0.00061 -0.00054 0.00007 -0.91122 D7 -0.44892 0.00011 0.00325 0.00195 0.00520 -0.44372 D8 1.44995 0.00010 0.00345 0.00193 0.00538 1.45533 D9 -2.55891 0.00006 0.00306 0.00196 0.00503 -2.55388 D10 -0.89601 0.00015 -0.00044 0.00086 0.00042 -0.89560 D11 -2.82499 -0.00013 -0.00052 0.00069 0.00018 -2.82482 D12 1.20002 -0.00001 -0.00039 0.00067 0.00029 1.20031 D13 -3.13513 -0.00010 -0.00057 -0.00054 -0.00111 -3.13624 D14 1.27612 0.00001 -0.00063 -0.00032 -0.00095 1.27517 D15 -0.95357 0.00012 -0.00065 -0.00046 -0.00111 -0.95468 D16 2.07950 0.00049 -0.00292 -0.00055 -0.00347 2.07604 D17 -2.31871 0.00019 -0.00276 -0.00078 -0.00355 -2.32226 D18 -0.02259 0.00014 -0.00273 -0.00063 -0.00336 -0.02594 D19 -0.84445 0.00010 0.00072 0.00091 0.00163 -0.84282 D20 -2.73403 -0.00004 0.00090 0.00102 0.00192 -2.73210 D21 1.27912 0.00002 0.00078 0.00095 0.00173 1.28085 D22 -3.13641 0.00000 -0.00043 0.00013 -0.00030 -3.13671 D23 -1.27585 -0.00001 -0.00006 0.00015 0.00009 -1.27577 D24 0.93514 -0.00001 -0.00017 0.00016 -0.00001 0.93513 D25 -1.79339 -0.00001 -0.00445 -0.00180 -0.00626 -1.79965 D26 2.66206 0.00000 -0.00435 -0.00172 -0.00606 2.65599 D27 0.43161 0.00001 -0.00439 -0.00170 -0.00609 0.42552 D28 2.79768 0.00000 -0.00062 0.00008 -0.00054 2.79715 D29 -1.65631 0.00001 -0.00085 0.00009 -0.00077 -1.65708 D30 0.57373 0.00000 -0.00083 0.00000 -0.00083 0.57290 D31 -2.07814 -0.00014 0.00081 -0.00006 0.00075 -2.07739 D32 2.10765 -0.00006 0.00104 -0.00025 0.00080 2.10845 D33 0.07957 -0.00002 0.00080 -0.00005 0.00075 0.08032 D34 -2.75384 -0.00009 -0.00348 -0.00155 -0.00503 -2.75887 D35 -0.61379 0.00003 -0.00373 -0.00152 -0.00525 -0.61904 D36 1.45997 0.00004 -0.00364 -0.00162 -0.00526 1.45472 D37 -1.49008 0.00003 0.00090 0.00031 0.00120 -1.48888 D38 2.85156 -0.00002 0.00112 0.00027 0.00139 2.85296 D39 0.71521 0.00001 0.00107 0.00026 0.00133 0.71654 D40 -1.26535 -0.00002 -0.00060 -0.00062 -0.00121 -1.26656 D41 0.95326 0.00002 -0.00044 -0.00059 -0.00103 0.95223 D42 2.98671 -0.00001 -0.00047 -0.00065 -0.00112 2.98559 D43 1.11719 -0.00000 -0.00018 -0.00004 -0.00022 1.11697 D44 3.13243 -0.00002 -0.00021 0.00000 -0.00021 3.13223 D45 -1.03924 0.00000 -0.00031 0.00007 -0.00024 -1.03948 D46 -2.37694 0.00016 0.00181 0.00107 0.00288 -2.37406 D47 -0.24896 -0.00001 0.00186 0.00090 0.00277 -0.24619 D48 1.83381 0.00002 0.00184 0.00096 0.00280 1.83661 D49 1.95928 0.00011 -0.00205 -0.00055 -0.00260 1.95667 D50 -0.16626 0.00004 -0.00219 -0.00071 -0.00290 -0.16916 D51 -2.23682 0.00010 -0.00219 -0.00064 -0.00284 -2.23965 D52 -1.40119 0.00001 -0.00018 0.00082 0.00063 -1.40056 D53 2.76194 0.00001 -0.00011 0.00088 0.00076 2.76270 D54 0.72180 0.00001 -0.00009 0.00082 0.00073 0.72253 D55 1.80048 0.00001 -0.00058 0.00090 0.00032 1.80080 D56 -0.31957 0.00001 -0.00051 0.00096 0.00045 -0.31912 D57 -2.35971 0.00001 -0.00049 0.00091 0.00041 -2.35930 D58 0.01719 0.00000 -0.00036 0.00006 -0.00030 0.01689 D59 -3.12147 -0.00000 -0.00037 0.00014 -0.00024 -3.12170 D60 3.09872 -0.00000 0.00004 -0.00002 0.00002 3.09874 D61 -0.03993 -0.00000 0.00003 0.00005 0.00008 -0.03985 D62 1.45849 -0.00000 0.00124 0.00014 0.00137 1.45987 D63 -2.69072 -0.00000 0.00136 0.00011 0.00147 -2.68925 D64 -0.64980 -0.00000 0.00141 0.00013 0.00154 -0.64826 D65 -1.58253 -0.00000 0.00040 -0.00024 0.00016 -1.58237 D66 0.55143 -0.00000 0.00052 -0.00026 0.00026 0.55170 D67 2.59236 -0.00000 0.00057 -0.00024 0.00033 2.59269 D68 0.04411 0.00001 -0.00107 0.00003 -0.00103 0.04307 D69 -3.08841 0.00000 -0.00097 -0.00028 -0.00124 -3.08965 D70 3.08497 0.00000 -0.00022 0.00041 0.00018 3.08516 D71 -0.04754 -0.00000 -0.00012 0.00010 -0.00003 -0.04757 D72 0.03177 0.00003 0.00005 0.00026 0.00031 0.03208 D73 -3.11079 0.00002 0.00013 0.00026 0.00039 -3.11040 D74 3.13043 -0.00001 0.00149 -0.00043 0.00105 3.13148 D75 -0.01213 -0.00001 0.00157 -0.00044 0.00113 -0.01100 D76 2.88249 -0.00004 -0.00022 0.00079 0.00057 2.88306 D77 0.82817 -0.00006 -0.00048 0.00072 0.00025 0.82841 D78 -1.30735 0.00004 -0.00019 0.00079 0.00060 -1.30675 D79 -0.38220 -0.00003 0.00087 0.00088 0.00174 -0.38045 D80 -2.43652 -0.00005 0.00060 0.00081 0.00142 -2.43510 D81 1.71115 0.00005 0.00090 0.00088 0.00177 1.71292 D82 -0.10105 0.00003 0.00096 0.00014 0.00110 -0.09995 D83 3.05104 0.00004 0.00080 0.00031 0.00111 3.05216 D84 -3.13940 -0.00001 0.00003 0.00006 0.00009 -3.13931 D85 0.01270 0.00001 -0.00012 0.00023 0.00011 0.01281 D86 -3.05660 0.00001 -0.00070 -0.00017 -0.00087 -3.05747 D87 0.09648 -0.00000 -0.00082 -0.00028 -0.00110 0.09538 D88 -0.01686 -0.00000 0.00017 -0.00010 0.00008 -0.01678 D89 3.13622 -0.00001 0.00005 -0.00021 -0.00015 3.13607 D90 3.13840 0.00001 0.00031 -0.00002 0.00029 3.13869 D91 -0.00447 0.00001 0.00006 0.00024 0.00030 -0.00417 D92 0.01317 -0.00000 -0.00014 -0.00009 -0.00023 0.01294 D93 -3.14053 0.00001 -0.00002 0.00003 0.00002 -3.14052 D94 3.13528 -0.00002 -0.00004 -0.00012 -0.00016 3.13512 D95 -0.00539 -0.00001 -0.00012 -0.00011 -0.00024 -0.00563 D96 0.00300 0.00000 -0.00012 0.00020 0.00007 0.00308 D97 -3.13773 -0.00000 0.00000 -0.00019 -0.00019 -3.13792 D98 -3.13505 0.00001 -0.00009 0.00018 0.00009 -3.13496 D99 -0.00602 -0.00001 0.00010 -0.00003 0.00007 -0.00595 D100 0.00262 0.00000 0.00014 -0.00012 0.00002 0.00264 D101 -3.13983 0.00001 0.00001 0.00027 0.00028 -3.13955 D102 -0.70703 0.00002 -0.00104 -0.00053 -0.00157 -0.70860 D103 -2.89924 -0.00004 -0.00104 -0.00060 -0.00164 -2.90089 D104 1.30846 -0.00000 -0.00112 -0.00050 -0.00162 1.30684 D105 1.37681 0.00003 -0.00110 -0.00063 -0.00172 1.37509 D106 -0.81540 -0.00003 -0.00110 -0.00070 -0.00179 -0.81720 D107 -2.89089 0.00001 -0.00118 -0.00059 -0.00177 -2.89266 D108 -2.76365 0.00003 -0.00091 -0.00068 -0.00159 -2.76523 D109 1.32732 -0.00003 -0.00091 -0.00075 -0.00166 1.32567 D110 -0.74816 0.00001 -0.00099 -0.00064 -0.00164 -0.74980 D111 -2.91562 0.00014 -0.00018 0.00022 0.00004 -2.91558 D112 -0.88420 0.00006 -0.00029 0.00028 -0.00001 -0.88421 D113 1.22834 0.00003 -0.00014 0.00017 0.00004 1.22838 D114 1.25698 0.00008 0.00003 0.00017 0.00020 1.25718 D115 -2.99478 0.00000 -0.00008 0.00023 0.00015 -2.99463 D116 -0.88224 -0.00002 0.00008 0.00012 0.00020 -0.88204 D117 -0.86137 0.00009 -0.00004 0.00022 0.00018 -0.86119 D118 1.17006 0.00000 -0.00015 0.00028 0.00013 1.17019 D119 -3.00059 -0.00002 0.00000 0.00017 0.00018 -3.00041 D120 -0.93990 -0.00000 0.00003 0.00036 0.00039 -0.93951 D121 -3.03778 0.00000 -0.00015 0.00045 0.00031 -3.03747 D122 1.15652 0.00000 -0.00015 0.00042 0.00027 1.15680 D123 1.08408 -0.00001 -0.00010 0.00039 0.00029 1.08437 D124 -1.01379 -0.00001 -0.00028 0.00049 0.00021 -1.01359 D125 -3.10268 -0.00001 -0.00028 0.00046 0.00017 -3.10251 D126 -3.08072 0.00001 -0.00021 0.00044 0.00023 -3.08050 D127 1.10459 0.00001 -0.00039 0.00053 0.00015 1.10473 D128 -0.98430 0.00001 -0.00039 0.00050 0.00011 -0.98419 D129 1.00009 -0.00004 0.00001 -0.00017 -0.00016 0.99993 D130 3.08914 -0.00003 0.00000 -0.00019 -0.00019 3.08895 D131 -1.11005 -0.00004 -0.00000 -0.00018 -0.00018 -1.11023 D132 -0.99476 0.00002 0.00004 -0.00027 -0.00022 -0.99498 D133 1.09430 0.00002 0.00004 -0.00029 -0.00025 1.09404 D134 -3.10489 0.00002 0.00003 -0.00028 -0.00024 -3.10514 D135 -3.11507 0.00001 0.00001 -0.00015 -0.00014 -3.11521 D136 -1.02602 0.00002 0.00000 -0.00018 -0.00017 -1.02619 D137 1.05798 0.00002 -0.00000 -0.00016 -0.00016 1.05782 D138 -0.69052 -0.00002 -0.00039 -0.00009 -0.00048 -0.69099 D139 2.44813 -0.00002 -0.00038 -0.00016 -0.00054 2.44760 D140 1.53737 0.00002 -0.00052 -0.00004 -0.00056 1.53680 D141 -1.60717 0.00002 -0.00051 -0.00011 -0.00062 -1.60779 D142 -2.68797 -0.00001 -0.00042 -0.00010 -0.00052 -2.68849 D143 0.45068 -0.00000 -0.00041 -0.00017 -0.00058 0.45010 D144 3.08556 -0.00000 -0.00014 -0.00007 -0.00021 3.08535 D145 0.97542 0.00000 -0.00028 -0.00003 -0.00031 0.97511 D146 -1.10866 -0.00000 -0.00029 -0.00005 -0.00034 -1.10900 D147 -1.10712 0.00000 -0.00019 -0.00006 -0.00025 -1.10737 D148 3.06592 0.00000 -0.00033 -0.00002 -0.00035 3.06558 D149 0.98184 0.00000 -0.00035 -0.00003 -0.00038 0.98146 D150 0.98707 0.00000 -0.00021 -0.00007 -0.00028 0.98679 D151 -1.12307 0.00000 -0.00035 -0.00003 -0.00038 -1.12344 D152 3.07603 0.00000 -0.00036 -0.00005 -0.00041 3.07562 D153 -2.99288 0.00001 -0.00080 0.00036 -0.00044 -2.99331 D154 -0.92572 0.00000 -0.00094 0.00032 -0.00062 -0.92635 D155 1.12563 0.00000 -0.00090 0.00032 -0.00058 1.12504 D156 -0.87871 0.00000 -0.00085 0.00030 -0.00054 -0.87925 D157 1.18844 -0.00000 -0.00099 0.00026 -0.00073 1.18771 D158 -3.04339 -0.00000 -0.00095 0.00026 -0.00069 -3.04408 D159 1.18453 0.00000 -0.00084 0.00031 -0.00053 1.18400 D160 -3.03151 -0.00000 -0.00098 0.00027 -0.00071 -3.03222 D161 -0.98016 -0.00000 -0.00094 0.00027 -0.00068 -0.98083 D162 1.02884 0.00024 0.00227 0.00067 0.00295 1.03178 D163 3.08579 0.00027 0.00201 0.00084 0.00284 3.08863 D164 -1.04528 0.00019 0.00247 0.00075 0.00323 -1.04205 D165 -1.08299 0.00005 0.00258 0.00057 0.00316 -1.07983 D166 0.97396 0.00008 0.00232 0.00074 0.00305 0.97701 D167 3.12608 0.00000 0.00278 0.00066 0.00344 3.12952 D168 3.08396 0.00005 0.00232 0.00068 0.00301 3.08697 D169 -1.14228 0.00007 0.00206 0.00085 0.00290 -1.13937 D170 1.00984 0.00000 0.00252 0.00077 0.00329 1.01313 D171 0.63045 0.00001 0.00211 -0.00037 0.00175 0.63219 D172 -2.52017 0.00001 0.00202 -0.00006 0.00196 -2.51821 D173 -1.45352 0.00001 0.00238 -0.00036 0.00202 -1.45150 D174 1.67905 0.00001 0.00228 -0.00005 0.00223 1.68129 D175 2.77374 0.00001 0.00214 -0.00035 0.00179 2.77553 D176 -0.37687 0.00001 0.00204 -0.00004 0.00200 -0.37488 D177 2.68789 -0.00004 -0.00074 -0.00072 -0.00146 2.68643 D178 0.55441 -0.00001 -0.00073 -0.00073 -0.00146 0.55295 D179 -1.39291 -0.00004 -0.00077 -0.00082 -0.00159 -1.39450 D180 -1.53059 0.00008 -0.00047 -0.00070 -0.00117 -1.53176 D181 2.61911 0.00012 -0.00046 -0.00070 -0.00116 2.61794 D182 0.67179 0.00009 -0.00050 -0.00079 -0.00129 0.67050 D183 0.59518 -0.00002 -0.00077 -0.00071 -0.00148 0.59369 D184 -1.53831 0.00002 -0.00076 -0.00072 -0.00148 -1.53979 D185 2.79756 -0.00002 -0.00081 -0.00081 -0.00161 2.79595 D186 -1.49563 -0.00001 0.00186 0.00020 0.00206 -1.49357 D187 0.50987 -0.00003 0.00163 0.00022 0.00185 0.51172 D188 2.62293 -0.00000 0.00178 0.00023 0.00201 2.62494 D189 2.67690 -0.00003 0.00210 -0.00001 0.00210 2.67900 D190 -1.60079 -0.00005 0.00188 0.00002 0.00189 -1.59890 D191 0.51227 -0.00002 0.00203 0.00002 0.00205 0.51432 D192 0.54105 0.00002 0.00170 0.00011 0.00180 0.54286 D193 2.54655 0.00000 0.00148 0.00013 0.00160 2.54815 D194 -1.62357 0.00003 0.00162 0.00014 0.00176 -1.62181 D195 -0.75913 0.00002 -0.00071 0.00037 -0.00034 -0.75947 D196 -2.79331 0.00002 -0.00056 0.00037 -0.00019 -2.79350 D197 1.35383 -0.00000 -0.00074 0.00038 -0.00036 1.35348 D198 1.40556 0.00001 -0.00073 0.00031 -0.00041 1.40515 D199 -0.62862 0.00001 -0.00057 0.00031 -0.00026 -0.62888 D200 -2.76466 -0.00001 -0.00075 0.00032 -0.00043 -2.76509 D201 -2.92449 0.00001 -0.00055 0.00035 -0.00020 -2.92469 D202 1.32451 0.00001 -0.00040 0.00035 -0.00005 1.32446 D203 -0.81153 -0.00001 -0.00057 0.00036 -0.00021 -0.81175 D204 0.00198 0.00001 -0.00004 0.00027 0.00023 0.00221 D205 -3.13828 0.00001 0.00023 -0.00000 0.00023 -3.13806 D206 -3.14058 0.00000 0.00005 0.00027 0.00031 -3.14026 D207 0.00235 0.00001 0.00031 -0.00001 0.00030 0.00265 D208 -0.00542 -0.00001 0.00005 -0.00030 -0.00025 -0.00567 D209 3.13514 -0.00001 -0.00016 -0.00008 -0.00025 3.13489 D210 -3.13678 0.00000 -0.00011 -0.00013 -0.00024 -3.13702 D211 0.00377 0.00000 -0.00031 0.00008 -0.00023 0.00354 Item Value Threshold Converged? Maximum Force 0.000720 0.002500 YES RMS Force 0.000077 0.001667 YES Maximum Displacement 0.021250 0.010000 NO RMS Displacement 0.005088 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H36N7O16P3S)] Deg. of freedom 246 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -12.157770 -1.767484 -1.903337 2 15 0 0.769833 4.120500 -0.634705 3 15 0 3.332900 3.148442 -0.933149 4 15 0 8.105461 -1.751620 0.226597 5 8 0 1.938451 3.098205 -0.050673 6 8 0 -0.437143 3.999753 0.366834 7 8 0 4.286561 2.104790 -0.210183 8 8 0 6.544924 -2.130360 0.257821 9 8 0 0.282566 3.391671 -1.973805 10 8 0 3.979640 4.546337 -0.540239 11 8 0 8.703064 -2.781105 1.307300 12 8 0 8.553655 -2.380637 -1.187644 13 8 0 -1.393597 0.591253 2.551850 14 8 0 4.547410 -3.585956 -0.854516 15 8 0 4.047236 -0.482778 0.900018 16 8 0 1.336875 5.485592 -0.782745 17 8 0 3.022294 2.878311 -2.364826 18 8 0 8.453610 -0.327054 0.436025 19 8 0 -3.526727 -0.695369 1.281793 20 8 0 -8.856465 -0.458346 1.377998 21 7 0 -4.909463 0.850169 2.186187 22 7 0 -8.286960 -1.211782 -0.691058 23 7 0 -2.263393 -3.023289 0.023219 24 7 0 2.179785 -1.822913 0.550407 25 7 0 0.056647 -1.207412 0.955785 26 7 0 -0.601579 -4.428395 -0.784907 27 7 0 1.754853 -3.950772 -0.597398 28 6 0 -2.160045 2.291491 0.894711 29 6 0 -2.493623 1.342200 2.107211 30 6 0 -10.601491 -0.852840 -1.512942 31 6 0 -0.770434 2.869210 1.231700 32 6 0 -9.572427 -1.844030 -0.954817 33 6 0 -6.122885 0.060721 1.997026 34 6 0 4.773888 0.950284 -0.939788 35 6 0 -6.662983 0.128340 0.561260 36 6 0 -2.109765 1.536511 -0.446188 37 6 0 -3.197729 3.426692 0.820675 38 6 0 3.644063 -1.809650 0.631248 39 6 0 5.171506 -0.113635 0.074512 40 6 0 4.333298 -2.223945 -0.690422 41 6 0 5.635984 -1.417630 -0.600756 42 6 0 -3.682282 0.404729 1.817745 43 6 0 -8.035628 -0.536832 0.470023 44 6 0 -0.959439 -3.286501 -0.153002 45 6 0 1.378541 -2.824290 0.034570 46 6 0 0.067991 -2.420570 0.292483 47 6 0 1.324723 -0.892206 1.098008 48 6 0 0.695755 -4.685938 -0.966491 49 1 0 -12.891950 -0.683625 -2.231695 50 1 0 1.077961 3.178137 -2.520883 51 1 0 3.281499 5.245549 -0.608076 52 1 0 8.885300 -2.322030 2.144138 53 1 0 9.382466 -1.977069 -1.495606 54 1 0 -1.172333 -0.122505 1.907276 55 1 0 3.649618 -3.995202 -0.889823 56 1 0 -4.979796 1.741695 2.655511 57 1 0 -7.591311 -1.200558 -1.423302 58 1 0 -2.928728 -3.709157 -0.301648 59 1 0 -2.592889 -2.185253 0.498538 60 1 0 -2.760537 1.991249 2.953041 61 1 0 -10.801224 -0.085417 -0.761565 62 1 0 -10.217077 -0.378007 -2.420853 63 1 0 -0.750740 3.278557 2.244879 64 1 0 0.004358 2.109627 1.150760 65 1 0 -9.410715 -2.667949 -1.657664 66 1 0 -9.937631 -2.261896 -0.013347 67 1 0 -6.886954 0.422749 2.687098 68 1 0 -5.896586 -0.976693 2.259089 69 1 0 4.001707 0.597950 -1.628156 70 1 0 5.653409 1.254398 -1.516275 71 1 0 -6.781349 1.180139 0.267382 72 1 0 -5.942397 -0.324783 -0.127731 73 1 0 -3.237323 4.001174 1.755534 74 1 0 -1.423670 0.684905 -0.400484 75 1 0 -1.773660 2.202173 -1.245678 76 1 0 -3.098077 1.153626 -0.719547 77 1 0 -2.947730 4.123282 0.016100 78 1 0 -4.198104 3.029087 0.618387 79 1 0 3.958975 -2.480948 1.440145 80 1 0 5.951411 0.285702 0.726783 81 1 0 3.744645 -1.789089 -1.517194 82 1 0 6.093876 -1.269197 -1.583132 83 1 0 1.702812 -0.001496 1.576926 84 1 0 0.923995 -5.615550 -1.482994 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0810607 0.0209958 0.0179032 808 basis functions, 1584 primitive gaussians, 808 cartesian basis functions 200 alpha electrons 200 beta electrons nuclear repulsion energy 7638.1405822609 Hartrees. NAtoms= 84 NActive= 84 NUniq= 84 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) (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) (A) (A) (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= 9.98D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -3831.30205810 A.U. after 9 cycles Convg = 0.7780D-08 -V/T = 2.0071 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000314315 RMS 0.000046053 Step number 89 out of a maximum of 457 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.73D+00 RLast= 2.48D-02 DXMaxT set to 2.50D-01 Eigenvalues --- 0.00042 0.00192 0.00236 0.00265 0.00273 Eigenvalues --- 0.00288 0.00317 0.00404 0.00463 0.00497 Eigenvalues --- 0.00539 0.00702 0.00720 0.00767 0.01027 Eigenvalues --- 0.01180 0.01332 0.01444 0.01665 0.01829 Eigenvalues --- 0.01871 0.01888 0.02000 0.02150 0.02196 Eigenvalues --- 0.02231 0.02312 0.02376 0.02436 0.02528 Eigenvalues --- 0.02578 0.02668 0.02762 0.02770 0.02914 Eigenvalues --- 0.03017 0.03169 0.03221 0.03434 0.03582 Eigenvalues --- 0.03652 0.03898 0.04085 0.04262 0.04358 Eigenvalues --- 0.04479 0.04504 0.04525 0.04601 0.04994 Eigenvalues --- 0.05040 0.05074 0.05179 0.05293 0.05341 Eigenvalues --- 0.05359 0.05393 0.05434 0.05462 0.05481 Eigenvalues --- 0.05513 0.05554 0.05577 0.05599 0.05665 Eigenvalues --- 0.05736 0.05773 0.05795 0.05866 0.06047 Eigenvalues --- 0.06095 0.06509 0.06910 0.06919 0.07504 Eigenvalues --- 0.07672 0.08667 0.09197 0.09252 0.09748 Eigenvalues --- 0.09792 0.09936 0.10543 0.10913 0.11792 Eigenvalues --- 0.12179 0.12312 0.12895 0.12976 0.13049 Eigenvalues --- 0.13271 0.13566 0.13855 0.13970 0.14076 Eigenvalues --- 0.14293 0.14526 0.15114 0.15592 0.15701 Eigenvalues --- 0.15774 0.15853 0.15939 0.15961 0.15987 Eigenvalues --- 0.16003 0.16012 0.16028 0.16035 0.16043 Eigenvalues --- 0.16075 0.16103 0.16131 0.16178 0.16210 Eigenvalues --- 0.16481 0.16561 0.16723 0.17072 0.17372 Eigenvalues --- 0.17454 0.18003 0.18403 0.18666 0.19564 Eigenvalues --- 0.20153 0.20427 0.21064 0.21132 0.21460 Eigenvalues --- 0.21834 0.21921 0.22008 0.22111 0.22275 Eigenvalues --- 0.22465 0.22673 0.22802 0.23139 0.23608 Eigenvalues --- 0.24065 0.24506 0.24822 0.24906 0.25006 Eigenvalues --- 0.25132 0.25212 0.25324 0.25434 0.25815 Eigenvalues --- 0.25963 0.26035 0.26353 0.26471 0.26791 Eigenvalues --- 0.27075 0.27152 0.27649 0.27849 0.28091 Eigenvalues --- 0.28104 0.29370 0.29937 0.30473 0.32032 Eigenvalues --- 0.33876 0.33957 0.34085 0.34153 0.34164 Eigenvalues --- 0.34225 0.34246 0.34295 0.34314 0.34346 Eigenvalues --- 0.34442 0.34457 0.34491 0.34513 0.34544 Eigenvalues --- 0.34586 0.34618 0.34642 0.34676 0.34898 Eigenvalues --- 0.35139 0.35171 0.35934 0.36676 0.37503 Eigenvalues --- 0.38350 0.38867 0.39707 0.40244 0.41664 Eigenvalues --- 0.41870 0.43571 0.44065 0.44347 0.45463 Eigenvalues --- 0.46749 0.47645 0.48201 0.49178 0.50391 Eigenvalues --- 0.50758 0.51361 0.51694 0.52168 0.52516 Eigenvalues --- 0.53366 0.54062 0.55033 0.55542 0.56246 Eigenvalues --- 0.57532 0.59654 0.61110 0.61392 0.62073 Eigenvalues --- 0.64302 0.65472 0.66987 0.69849 0.70673 Eigenvalues --- 0.73876 0.76459 0.76758 0.77503 0.77802 Eigenvalues --- 0.79892 0.86705 0.91673 0.93116 0.93815 Eigenvalues --- 0.94898 0.96529 0.98528 0.99198 1.00451 Eigenvalues --- 1.00909 1.01725 1.03577 1.18975 2.64331 Eigenvalues --- 14.424471000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.329 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.72957 -0.87476 0.40568 -0.12466 -0.93051 DIIS coeff's: 0.91688 0.78968 -0.98743 -0.32826 0.50954 DIIS coeff's: -0.01995 -0.06105 -0.13095 0.05092 0.11589 DIIS coeff's: -0.06634 -0.00656 0.01849 0.00058 -0.01965 DIIS coeff's: 0.01485 -0.00196 Cosine: 0.643 > 0.500 Length: 1.289 GDIIS step was calculated using 22 of the last 37 vectors. Iteration 1 RMS(Cart)= 0.00471535 RMS(Int)= 0.00000420 Iteration 2 RMS(Cart)= 0.00002000 RMS(Int)= 0.00000248 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000248 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.49011 -0.00000 0.00001 -0.00001 -0.00000 3.49010 R2 2.55049 0.00000 0.00002 -0.00002 -0.00000 2.55049 R3 3.13481 0.00018 0.00033 0.00009 0.00042 3.13522 R4 2.97261 -0.00005 -0.00008 -0.00006 -0.00014 2.97248 R5 3.02463 0.00006 0.00013 0.00002 0.00015 3.02478 R6 2.80733 -0.00001 0.00004 0.00000 0.00004 2.80737 R7 3.11992 -0.00001 0.00003 0.00009 0.00012 3.12004 R8 3.00065 0.00003 -0.00006 -0.00003 -0.00008 3.00057 R9 3.00387 0.00002 -0.00018 -0.00002 -0.00020 3.00367 R10 2.81509 -0.00003 0.00003 -0.00004 -0.00001 2.81507 R11 3.03517 -0.00005 -0.00011 -0.00004 -0.00015 3.03502 R12 3.03822 -0.00001 0.00006 -0.00001 0.00004 3.03827 R13 3.04511 0.00004 0.00009 0.00002 0.00011 3.04522 R14 2.79938 0.00001 -0.00000 0.00001 0.00001 2.79939 R15 2.76263 0.00007 0.00010 0.00005 0.00016 2.76278 R16 2.74023 -0.00008 -0.00024 -0.00013 -0.00037 2.73986 R17 2.71970 0.00003 -0.00011 0.00004 -0.00007 2.71964 R18 1.86839 0.00003 -0.00001 0.00002 0.00001 1.86839 R19 1.87159 -0.00006 0.00016 -0.00004 0.00011 1.87170 R20 1.83630 0.00000 0.00001 0.00000 0.00001 1.83632 R21 1.83667 0.00000 0.00001 0.00000 0.00001 1.83668 R22 2.65349 0.00003 0.00004 0.00003 0.00008 2.65357 R23 1.86489 0.00002 0.00002 -0.00000 0.00002 1.86491 R24 2.62382 -0.00001 0.00004 -0.00005 -0.00001 2.62381 R25 1.86572 -0.00001 -0.00001 -0.00002 -0.00002 1.86570 R26 2.66939 0.00008 -0.00006 0.00005 -0.00001 2.66938 R27 2.72652 0.00003 0.00022 -0.00011 0.00010 2.72662 R28 2.33108 0.00004 0.00001 -0.00000 0.00001 2.33109 R29 2.31779 -0.00001 0.00001 0.00000 0.00002 2.31780 R30 2.75887 -0.00001 -0.00001 0.00001 -0.00000 2.75887 R31 2.56345 -0.00008 0.00004 -0.00006 -0.00002 2.56342 R32 1.90856 0.00001 -0.00001 0.00002 0.00001 1.90856 R33 2.75261 0.00000 -0.00002 0.00003 0.00000 2.75261 R34 2.58197 0.00001 -0.00002 0.00000 -0.00001 2.58196 R35 1.90875 0.00000 -0.00000 -0.00000 -0.00000 1.90874 R36 2.53578 -0.00006 0.00010 -0.00006 0.00005 2.53583 R37 1.90724 0.00001 -0.00001 0.00001 -0.00000 1.90724 R38 1.92418 0.00004 -0.00003 0.00002 -0.00002 1.92417 R39 2.77141 -0.00004 0.00004 0.00004 0.00008 2.77149 R40 2.61222 -0.00001 -0.00006 0.00002 -0.00004 2.61219 R41 2.60290 0.00003 0.00002 0.00001 0.00003 2.60293 R42 2.61292 0.00002 -0.00004 0.00000 -0.00004 2.61288 R43 2.48382 0.00003 0.00003 -0.00002 0.00002 2.48384 R44 2.55727 0.00002 -0.00012 0.00005 -0.00006 2.55721 R45 2.52289 -0.00002 0.00007 -0.00002 0.00005 2.52294 R46 2.54234 -0.00000 0.00002 0.00001 0.00004 2.54237 R47 2.53420 -0.00001 -0.00006 0.00000 -0.00006 2.53414 R48 2.97749 -0.00000 -0.00008 0.00001 -0.00007 2.97743 R49 2.91431 -0.00006 -0.00001 -0.00006 -0.00007 2.91424 R50 2.90952 0.00001 -0.00000 0.00001 0.00001 2.90953 R51 2.90978 0.00001 -0.00003 0.00002 -0.00001 2.90977 R52 2.91260 -0.00002 -0.00015 0.00001 -0.00014 2.91247 R53 2.07693 0.00000 0.00005 -0.00003 0.00002 2.07695 R54 2.89870 -0.00000 0.00002 -0.00002 0.00001 2.89871 R55 2.06439 0.00000 0.00000 -0.00001 -0.00001 2.06438 R56 2.06797 -0.00000 -0.00001 0.00001 -0.00000 2.06797 R57 2.06533 0.00000 0.00000 0.00000 0.00000 2.06533 R58 2.05609 -0.00001 -0.00006 0.00001 -0.00005 2.05604 R59 2.06922 -0.00000 0.00000 -0.00001 -0.00001 2.06921 R60 2.06521 0.00000 -0.00001 0.00001 0.00000 2.06522 R61 2.90164 -0.00001 0.00002 0.00003 0.00004 2.90168 R62 2.06237 0.00000 0.00001 -0.00001 -0.00000 2.06237 R63 2.06674 0.00001 0.00000 0.00003 0.00003 2.06677 R64 2.87762 0.00002 -0.00010 0.00007 -0.00003 2.87759 R65 2.06513 0.00001 0.00003 0.00001 0.00005 2.06518 R66 2.06869 0.00000 0.00001 0.00001 0.00002 2.06871 R67 2.88759 0.00001 -0.00007 0.00005 -0.00003 2.88757 R68 2.07582 0.00000 0.00001 -0.00002 -0.00001 2.07581 R69 2.06947 0.00000 -0.00002 -0.00001 -0.00003 2.06944 R70 2.06841 0.00000 -0.00002 0.00002 0.00000 2.06841 R71 2.06600 0.00000 0.00002 0.00001 0.00003 2.06603 R72 2.06844 -0.00001 0.00002 -0.00002 -0.00000 2.06844 R73 2.07488 -0.00000 0.00002 -0.00001 0.00001 2.07489 R74 2.06584 0.00000 0.00001 -0.00001 -0.00000 2.06584 R75 2.06988 0.00001 -0.00000 -0.00000 -0.00001 2.06988 R76 2.92358 -0.00001 0.00003 0.00006 0.00009 2.92367 R77 2.07365 0.00000 -0.00001 -0.00001 -0.00002 2.07363 R78 2.91050 -0.00001 -0.00000 -0.00004 -0.00004 2.91046 R79 2.06420 -0.00000 -0.00004 0.00002 -0.00002 2.06418 R80 2.90008 -0.00005 0.00005 -0.00007 -0.00002 2.90007 R81 2.08656 -0.00000 -0.00003 0.00002 -0.00002 2.08654 R82 2.06730 0.00000 0.00002 -0.00002 0.00000 2.06730 R83 2.67508 0.00003 0.00005 -0.00002 0.00003 2.67512 R84 2.63686 -0.00004 -0.00000 -0.00001 -0.00001 2.63685 R85 2.04027 0.00001 -0.00002 0.00002 0.00000 2.04028 R86 2.05542 0.00001 0.00000 0.00000 0.00001 2.05543 A1 1.68313 -0.00000 0.00005 -0.00002 0.00003 1.68316 A2 1.84322 0.00009 -0.00017 0.00012 -0.00005 1.84317 A3 1.80123 -0.00006 -0.00001 0.00013 0.00012 1.80135 A4 1.90972 0.00000 0.00013 -0.00020 -0.00007 1.90965 A5 1.83811 0.00003 -0.00011 -0.00010 -0.00021 1.83790 A6 2.01181 -0.00004 0.00030 0.00005 0.00036 2.01216 A7 2.03897 -0.00001 -0.00018 0.00002 -0.00016 2.03881 A8 1.81718 0.00010 -0.00014 -0.00011 -0.00025 1.81693 A9 1.81139 -0.00017 0.00013 -0.00007 0.00005 1.81144 A10 1.90930 0.00008 0.00003 0.00005 0.00009 1.90939 A11 1.79375 -0.00004 -0.00012 -0.00005 -0.00016 1.79358 A12 2.03043 -0.00001 0.00007 0.00006 0.00012 2.03055 A13 2.07357 0.00002 0.00002 0.00008 0.00010 2.07366 A14 1.76918 0.00001 -0.00014 -0.00002 -0.00016 1.76902 A15 1.76731 0.00000 -0.00013 -0.00001 -0.00014 1.76717 A16 2.04021 -0.00000 0.00025 0.00005 0.00031 2.04051 A17 1.80966 -0.00001 0.00028 0.00004 0.00033 1.80999 A18 2.01904 -0.00000 -0.00015 -0.00006 -0.00021 2.01883 A19 2.01983 0.00000 -0.00011 -0.00000 -0.00011 2.01972 A20 1.96933 -0.00030 -0.00034 0.00014 -0.00021 1.96912 A21 2.22806 0.00005 0.00013 0.00004 0.00017 2.22823 A22 2.08984 0.00031 0.00066 -0.00004 0.00062 2.09046 A23 2.07744 -0.00002 0.00022 0.00001 0.00024 2.07768 A24 1.89270 -0.00000 -0.00016 0.00019 0.00004 1.89273 A25 1.89349 0.00001 0.00004 0.00010 0.00014 1.89363 A26 1.92418 0.00001 -0.00020 -0.00003 -0.00023 1.92394 A27 1.93177 0.00000 -0.00005 0.00001 -0.00004 1.93173 A28 1.93438 0.00002 0.00002 -0.00019 -0.00017 1.93421 A29 1.84482 0.00002 0.00020 -0.00022 -0.00002 1.84481 A30 1.93250 -0.00003 -0.00002 0.00002 -0.00003 1.93247 A31 2.14022 0.00001 -0.00009 0.00002 -0.00008 2.14014 A32 2.07106 -0.00000 0.00005 -0.00000 0.00005 2.07111 A33 2.07040 -0.00001 0.00005 -0.00001 0.00004 2.07044 A34 2.13014 0.00000 -0.00004 0.00003 -0.00001 2.13013 A35 2.07299 0.00000 0.00004 -0.00001 0.00003 2.07302 A36 2.07587 -0.00000 0.00004 -0.00003 0.00001 2.07588 A37 2.05446 -0.00001 0.00003 -0.00005 -0.00000 2.05446 A38 2.13790 0.00001 -0.00015 -0.00005 -0.00018 2.13772 A39 2.09006 -0.00000 0.00001 0.00008 0.00011 2.09018 A40 2.22163 -0.00024 -0.00019 -0.00002 -0.00021 2.22142 A41 2.20407 0.00023 0.00030 0.00005 0.00035 2.20442 A42 1.85253 0.00001 -0.00000 0.00000 -0.00000 1.85252 A43 1.82803 0.00002 0.00001 -0.00000 0.00001 1.82803 A44 2.07517 0.00000 -0.00002 0.00000 -0.00001 2.07516 A45 1.94701 -0.00000 0.00002 -0.00000 0.00002 1.94703 A46 1.82173 -0.00006 -0.00009 -0.00017 -0.00025 1.82148 A47 1.96241 0.00005 -0.00005 -0.00006 -0.00011 1.96230 A48 1.91612 -0.00001 0.00019 -0.00005 0.00014 1.91626 A49 1.92258 0.00001 -0.00010 0.00010 -0.00001 1.92257 A50 1.91938 0.00003 -0.00007 0.00013 0.00006 1.91944 A51 1.91946 -0.00002 0.00011 0.00004 0.00015 1.91962 A52 1.98235 0.00001 -0.00028 0.00009 -0.00019 1.98216 A53 1.91596 0.00004 0.00001 0.00008 0.00009 1.91605 A54 1.83629 -0.00001 0.00017 -0.00011 0.00007 1.83635 A55 1.96623 -0.00003 0.00027 -0.00019 0.00007 1.96630 A56 1.86278 -0.00000 -0.00007 0.00005 -0.00002 1.86276 A57 1.89277 -0.00001 -0.00011 0.00009 -0.00001 1.89276 A58 1.89886 0.00000 -0.00005 0.00002 -0.00003 1.89883 A59 1.91689 0.00000 0.00004 0.00001 0.00005 1.91694 A60 1.91295 0.00000 0.00003 -0.00002 0.00000 1.91296 A61 1.90322 -0.00000 -0.00005 -0.00001 -0.00005 1.90316 A62 1.92473 -0.00001 0.00003 -0.00002 0.00001 1.92474 A63 1.90715 0.00000 0.00000 0.00002 0.00002 1.90717 A64 1.94534 0.00019 -0.00011 0.00014 0.00004 1.94538 A65 1.82831 -0.00009 0.00004 -0.00017 -0.00013 1.82818 A66 1.91083 -0.00005 -0.00014 0.00007 -0.00006 1.91077 A67 1.93812 -0.00008 0.00000 0.00002 0.00002 1.93814 A68 1.94322 -0.00000 0.00007 0.00000 0.00007 1.94329 A69 1.89400 0.00002 0.00013 -0.00008 0.00005 1.89405 A70 1.95784 -0.00001 -0.00001 -0.00002 -0.00003 1.95781 A71 1.88862 0.00000 0.00009 -0.00007 0.00002 1.88864 A72 1.88061 0.00000 -0.00008 0.00008 0.00000 1.88061 A73 1.93023 -0.00000 0.00003 -0.00003 0.00000 1.93023 A74 1.91382 0.00001 -0.00006 0.00005 -0.00002 1.91380 A75 1.89084 -0.00000 0.00004 -0.00002 0.00003 1.89087 A76 1.97110 0.00000 0.00006 -0.00004 0.00002 1.97111 A77 1.89715 -0.00000 0.00001 -0.00005 -0.00004 1.89711 A78 1.88589 0.00000 0.00001 0.00006 0.00007 1.88595 A79 1.90750 -0.00000 -0.00008 -0.00004 -0.00012 1.90738 A80 1.91624 -0.00000 0.00002 0.00001 0.00003 1.91627 A81 1.88390 0.00000 -0.00002 0.00006 0.00004 1.88394 A82 1.88481 -0.00013 -0.00011 -0.00000 -0.00012 1.88469 A83 1.91364 0.00012 -0.00009 0.00018 0.00009 1.91373 A84 1.88999 -0.00003 0.00009 0.00013 0.00022 1.89021 A85 1.95931 0.00005 0.00004 -0.00010 -0.00006 1.95925 A86 1.91248 -0.00001 0.00008 -0.00010 -0.00002 1.91247 A87 1.90239 -0.00001 -0.00001 -0.00010 -0.00011 1.90228 A88 1.93118 0.00000 -0.00024 0.00013 -0.00011 1.93107 A89 1.90734 0.00000 -0.00011 -0.00003 -0.00014 1.90720 A90 1.91625 0.00000 0.00005 -0.00000 0.00005 1.91629 A91 1.87973 -0.00001 0.00003 -0.00004 -0.00002 1.87971 A92 1.95347 0.00000 0.00021 -0.00005 0.00016 1.95362 A93 1.87420 -0.00000 0.00007 -0.00000 0.00006 1.87426 A94 1.94510 -0.00000 -0.00012 0.00001 -0.00011 1.94499 A95 1.92661 -0.00001 0.00003 -0.00002 0.00001 1.92662 A96 1.93858 0.00001 0.00003 0.00001 0.00004 1.93862 A97 1.88762 0.00000 0.00005 0.00005 0.00010 1.88772 A98 1.87994 -0.00000 0.00004 -0.00007 -0.00003 1.87990 A99 1.88382 -0.00000 -0.00002 0.00002 0.00000 1.88383 A100 1.94884 0.00000 0.00007 -0.00002 0.00005 1.94889 A101 1.92949 0.00000 -0.00001 -0.00002 -0.00002 1.92946 A102 1.93558 -0.00001 -0.00002 0.00001 -0.00001 1.93557 A103 1.87705 -0.00000 -0.00003 0.00001 -0.00002 1.87703 A104 1.89045 0.00000 0.00001 -0.00001 0.00000 1.89045 A105 1.87994 0.00001 -0.00003 0.00002 -0.00000 1.87994 A106 1.87964 0.00016 0.00010 0.00010 0.00020 1.87984 A107 1.86182 0.00000 0.00019 0.00002 0.00020 1.86202 A108 1.93101 -0.00004 -0.00003 -0.00006 -0.00009 1.93092 A109 1.97718 -0.00018 -0.00008 -0.00022 -0.00030 1.97688 A110 1.89825 0.00002 -0.00009 0.00011 0.00001 1.89826 A111 1.91566 0.00004 -0.00008 0.00006 -0.00001 1.91565 A112 1.93520 -0.00002 0.00002 0.00010 0.00013 1.93533 A113 1.84339 -0.00000 -0.00011 0.00009 -0.00004 1.84335 A114 1.88413 0.00004 -0.00006 -0.00010 -0.00016 1.88397 A115 1.95870 0.00007 0.00001 0.00013 0.00014 1.95884 A116 1.90578 -0.00004 0.00004 -0.00016 -0.00012 1.90566 A117 1.93479 -0.00005 0.00010 -0.00005 0.00005 1.93484 A118 2.01789 0.00000 -0.00007 -0.00004 -0.00010 2.01779 A119 1.97295 -0.00002 0.00001 -0.00003 -0.00002 1.97293 A120 1.96064 0.00000 -0.00006 0.00002 -0.00005 1.96060 A121 1.75947 0.00001 0.00001 0.00015 0.00016 1.75962 A122 1.87204 -0.00001 0.00010 -0.00002 0.00008 1.87212 A123 1.86436 0.00002 0.00003 -0.00008 -0.00004 1.86432 A124 1.92644 -0.00000 0.00008 0.00002 0.00010 1.92654 A125 1.88678 -0.00003 -0.00007 -0.00002 -0.00010 1.88669 A126 1.91618 0.00000 -0.00003 0.00000 -0.00003 1.91615 A127 1.78694 0.00004 -0.00005 -0.00001 -0.00007 1.78687 A128 1.98785 -0.00001 0.00007 -0.00001 0.00007 1.98792 A129 1.95424 -0.00000 -0.00000 0.00001 0.00001 1.95425 A130 2.12343 -0.00000 -0.00006 0.00001 -0.00005 2.12339 A131 2.12561 0.00003 0.00006 -0.00008 -0.00001 2.12559 A132 2.03414 -0.00003 -0.00001 0.00007 0.00006 2.03420 A133 2.13837 0.00001 -0.00002 0.00003 0.00002 2.13839 A134 2.12836 0.00000 -0.00009 -0.00002 -0.00010 2.12826 A135 2.01642 -0.00001 0.00010 -0.00002 0.00009 2.01650 A136 2.07580 -0.00003 -0.00000 0.00003 0.00003 2.07583 A137 2.14595 0.00003 -0.00005 -0.00003 -0.00008 2.14587 A138 2.06143 -0.00000 0.00005 0.00000 0.00006 2.06149 A139 2.23919 -0.00006 -0.00003 -0.00000 -0.00003 2.23916 A140 1.83986 0.00003 0.00003 -0.00002 0.00001 1.83988 A141 2.20408 0.00003 -0.00000 0.00002 0.00002 2.20410 A142 2.32090 0.00004 0.00006 -0.00000 0.00006 2.32096 A143 1.92861 -0.00002 -0.00002 0.00002 0.00000 1.92861 A144 2.03367 -0.00003 -0.00005 -0.00002 -0.00006 2.03361 A145 1.97561 -0.00005 -0.00002 -0.00000 -0.00002 1.97559 A146 2.11344 0.00003 0.00006 0.00001 0.00007 2.11351 A147 2.19407 0.00002 -0.00004 -0.00000 -0.00004 2.19403 A148 2.24498 -0.00000 -0.00001 -0.00001 -0.00002 2.24496 A149 2.01903 0.00000 -0.00001 0.00000 -0.00001 2.01902 A150 2.01918 0.00000 0.00002 0.00001 0.00003 2.01921 D1 3.04432 0.00001 -0.00024 0.00095 0.00071 3.04503 D2 0.96238 0.00000 -0.00018 0.00094 0.00076 0.96314 D3 -1.13303 0.00000 -0.00022 0.00092 0.00070 -1.13233 D4 -3.08660 0.00010 0.00029 -0.00063 -0.00033 -3.08693 D5 1.27117 0.00005 0.00048 -0.00061 -0.00013 1.27103 D6 -0.91122 0.00010 0.00062 -0.00060 0.00002 -0.91120 D7 -0.44372 0.00010 0.00367 0.00140 0.00506 -0.43865 D8 1.45533 0.00008 0.00355 0.00155 0.00510 1.46043 D9 -2.55388 0.00006 0.00345 0.00153 0.00498 -2.54890 D10 -0.89560 0.00004 -0.00059 0.00068 0.00009 -0.89551 D11 -2.82482 -0.00004 -0.00036 0.00053 0.00018 -2.82464 D12 1.20031 0.00000 -0.00053 0.00053 -0.00000 1.20030 D13 -3.13624 -0.00003 -0.00083 -0.00020 -0.00103 -3.13727 D14 1.27517 0.00003 -0.00070 -0.00009 -0.00079 1.27438 D15 -0.95468 0.00006 -0.00082 -0.00017 -0.00099 -0.95567 D16 2.07604 0.00025 -0.00203 -0.00043 -0.00246 2.07358 D17 -2.32226 0.00009 -0.00198 -0.00056 -0.00254 -2.32479 D18 -0.02594 0.00008 -0.00201 -0.00045 -0.00246 -0.02840 D19 -0.84282 0.00003 0.00057 0.00006 0.00063 -0.84219 D20 -2.73210 -0.00001 0.00072 0.00021 0.00094 -2.73117 D21 1.28085 0.00002 0.00073 0.00012 0.00085 1.28170 D22 -3.13671 0.00001 0.00029 -0.00014 0.00015 -3.13656 D23 -1.27577 0.00000 0.00051 -0.00010 0.00042 -1.27535 D24 0.93513 0.00000 0.00043 -0.00008 0.00035 0.93548 D25 -1.79965 0.00001 -0.00304 -0.00110 -0.00414 -1.80379 D26 2.65599 0.00001 -0.00294 -0.00110 -0.00404 2.65196 D27 0.42552 0.00002 -0.00292 -0.00108 -0.00401 0.42152 D28 2.79715 0.00000 -0.00015 0.00007 -0.00008 2.79707 D29 -1.65708 0.00001 -0.00026 0.00006 -0.00020 -1.65728 D30 0.57290 0.00001 -0.00031 0.00002 -0.00029 0.57261 D31 -2.07739 -0.00010 0.00016 -0.00017 -0.00001 -2.07740 D32 2.10845 -0.00006 0.00019 -0.00016 0.00003 2.10848 D33 0.08032 -0.00001 0.00008 -0.00001 0.00006 0.08038 D34 -2.75887 -0.00006 -0.00286 -0.00118 -0.00404 -2.76291 D35 -0.61904 0.00000 -0.00294 -0.00119 -0.00413 -0.62317 D36 1.45472 0.00004 -0.00295 -0.00113 -0.00408 1.45064 D37 -1.48888 0.00001 0.00117 -0.00056 0.00060 -1.48827 D38 2.85296 -0.00001 0.00123 -0.00055 0.00068 2.85364 D39 0.71654 0.00000 0.00130 -0.00055 0.00074 0.71728 D40 -1.26656 -0.00001 -0.00208 0.00023 -0.00185 -1.26841 D41 0.95223 0.00000 -0.00194 0.00011 -0.00183 0.95040 D42 2.98559 -0.00000 -0.00196 0.00020 -0.00177 2.98382 D43 1.11697 -0.00000 -0.00034 0.00031 -0.00003 1.11695 D44 3.13223 -0.00001 -0.00037 0.00046 0.00009 3.13232 D45 -1.03948 0.00001 -0.00037 0.00035 -0.00002 -1.03950 D46 -2.37406 0.00011 0.00112 0.00080 0.00192 -2.37214 D47 -0.24619 -0.00001 0.00119 0.00060 0.00179 -0.24441 D48 1.83661 0.00002 0.00119 0.00065 0.00184 1.83845 D49 1.95667 0.00010 -0.00132 -0.00012 -0.00144 1.95524 D50 -0.16916 0.00003 -0.00127 -0.00038 -0.00165 -0.17082 D51 -2.23965 0.00007 -0.00130 -0.00032 -0.00161 -2.24127 D52 -1.40056 0.00000 0.00057 0.00079 0.00136 -1.39920 D53 2.76270 0.00000 0.00063 0.00090 0.00153 2.76423 D54 0.72253 0.00000 0.00064 0.00082 0.00146 0.72399 D55 1.80080 0.00001 0.00056 0.00056 0.00111 1.80191 D56 -0.31912 0.00001 0.00062 0.00066 0.00128 -0.31784 D57 -2.35930 0.00001 0.00063 0.00059 0.00121 -2.35809 D58 0.01689 0.00000 -0.00012 0.00000 -0.00012 0.01677 D59 -3.12170 0.00000 0.00007 -0.00040 -0.00033 -3.12203 D60 3.09874 0.00000 -0.00011 0.00024 0.00013 3.09887 D61 -0.03985 -0.00000 0.00009 -0.00016 -0.00007 -0.03993 D62 1.45987 -0.00001 0.00062 -0.00041 0.00021 1.46008 D63 -2.68925 -0.00001 0.00071 -0.00050 0.00020 -2.68904 D64 -0.64826 -0.00001 0.00076 -0.00051 0.00025 -0.64801 D65 -1.58237 0.00000 0.00005 -0.00025 -0.00020 -1.58258 D66 0.55170 -0.00000 0.00014 -0.00035 -0.00021 0.55149 D67 2.59269 -0.00000 0.00019 -0.00036 -0.00017 2.59252 D68 0.04307 0.00001 -0.00070 0.00025 -0.00044 0.04263 D69 -3.08965 0.00002 -0.00059 0.00016 -0.00043 -3.09008 D70 3.08516 0.00000 -0.00013 0.00010 -0.00003 3.08513 D71 -0.04757 0.00001 -0.00002 0.00001 -0.00002 -0.04759 D72 0.03208 0.00002 0.00130 0.00047 0.00177 0.03385 D73 -3.11040 0.00001 0.00124 0.00007 0.00131 -3.10909 D74 3.13148 -0.00001 -0.00003 -0.00012 -0.00014 3.13134 D75 -0.01100 -0.00002 -0.00008 -0.00051 -0.00060 -0.01160 D76 2.88306 -0.00003 -0.00005 -0.00003 -0.00009 2.88297 D77 0.82841 -0.00004 -0.00031 0.00002 -0.00029 0.82812 D78 -1.30675 0.00002 -0.00009 0.00001 -0.00008 -1.30683 D79 -0.38045 -0.00003 0.00119 0.00040 0.00158 -0.37888 D80 -2.43510 -0.00003 0.00093 0.00045 0.00138 -2.43372 D81 1.71292 0.00003 0.00115 0.00044 0.00159 1.71451 D82 -0.09995 0.00002 0.00102 0.00041 0.00143 -0.09852 D83 3.05216 0.00002 0.00107 0.00030 0.00137 3.05353 D84 -3.13931 -0.00001 -0.00004 0.00005 0.00000 -3.13930 D85 0.01281 0.00000 0.00001 -0.00007 -0.00005 0.01275 D86 -3.05747 0.00001 -0.00090 -0.00042 -0.00132 -3.05879 D87 0.09538 0.00001 -0.00098 -0.00048 -0.00146 0.09392 D88 -0.01678 -0.00000 0.00011 -0.00007 0.00005 -0.01673 D89 3.13607 -0.00001 0.00003 -0.00012 -0.00010 3.13597 D90 3.13869 0.00001 0.00038 -0.00006 0.00032 3.13900 D91 -0.00417 -0.00000 0.00019 -0.00021 -0.00002 -0.00419 D92 0.01294 0.00000 -0.00019 0.00017 -0.00002 0.01293 D93 -3.14052 0.00001 -0.00010 0.00023 0.00014 -3.14038 D94 3.13512 -0.00001 -0.00022 -0.00062 -0.00084 3.13428 D95 -0.00563 -0.00000 -0.00016 -0.00024 -0.00041 -0.00603 D96 0.00308 -0.00000 -0.00003 0.00002 -0.00001 0.00307 D97 -3.13792 0.00001 -0.00005 0.00012 0.00007 -3.13785 D98 -3.13496 0.00000 0.00011 -0.00028 -0.00017 -3.13513 D99 -0.00595 -0.00001 0.00004 -0.00014 -0.00010 -0.00604 D100 0.00264 0.00001 0.00010 0.00017 0.00027 0.00290 D101 -3.13955 -0.00000 0.00011 0.00007 0.00018 -3.13937 D102 -0.70860 0.00001 -0.00103 -0.00058 -0.00161 -0.71021 D103 -2.90089 -0.00003 -0.00104 -0.00060 -0.00163 -2.90252 D104 1.30684 -0.00000 -0.00101 -0.00063 -0.00164 1.30519 D105 1.37509 0.00002 -0.00124 -0.00060 -0.00183 1.37326 D106 -0.81720 -0.00003 -0.00124 -0.00061 -0.00185 -0.81905 D107 -2.89266 0.00000 -0.00122 -0.00065 -0.00187 -2.89453 D108 -2.76523 0.00001 -0.00099 -0.00062 -0.00161 -2.76684 D109 1.32567 -0.00003 -0.00100 -0.00064 -0.00163 1.32403 D110 -0.74980 0.00000 -0.00097 -0.00067 -0.00165 -0.75144 D111 -2.91558 0.00008 0.00011 0.00037 0.00049 -2.91510 D112 -0.88421 0.00004 0.00010 0.00027 0.00037 -0.88384 D113 1.22838 0.00001 0.00032 0.00018 0.00049 1.22887 D114 1.25718 0.00004 0.00028 0.00049 0.00077 1.25795 D115 -2.99463 0.00001 0.00027 0.00038 0.00065 -2.99398 D116 -0.88204 -0.00002 0.00049 0.00029 0.00077 -0.88127 D117 -0.86119 0.00004 0.00025 0.00029 0.00054 -0.86064 D118 1.17019 0.00001 0.00024 0.00018 0.00042 1.17061 D119 -3.00041 -0.00003 0.00046 0.00009 0.00055 -2.99986 D120 -0.93951 0.00001 0.00021 0.00045 0.00067 -0.93885 D121 -3.03747 0.00001 0.00021 0.00040 0.00061 -3.03686 D122 1.15680 0.00001 0.00019 0.00038 0.00057 1.15737 D123 1.08437 -0.00002 0.00001 0.00027 0.00028 1.08465 D124 -1.01359 -0.00002 0.00000 0.00022 0.00023 -1.01336 D125 -3.10251 -0.00002 -0.00001 0.00020 0.00019 -3.10232 D126 -3.08050 0.00001 -0.00007 0.00053 0.00045 -3.08004 D127 1.10473 0.00001 -0.00008 0.00048 0.00040 1.10513 D128 -0.98419 0.00001 -0.00009 0.00045 0.00036 -0.98383 D129 0.99993 -0.00003 0.00010 -0.00030 -0.00020 0.99973 D130 3.08895 -0.00003 0.00010 -0.00031 -0.00021 3.08874 D131 -1.11023 -0.00003 0.00005 -0.00029 -0.00024 -1.11046 D132 -0.99498 0.00003 0.00013 -0.00014 -0.00001 -0.99499 D133 1.09404 0.00003 0.00014 -0.00015 -0.00002 1.09402 D134 -3.10514 0.00003 0.00009 -0.00013 -0.00004 -3.10518 D135 -3.11521 0.00001 0.00024 -0.00037 -0.00014 -3.11535 D136 -1.02619 0.00001 0.00024 -0.00039 -0.00015 -1.02634 D137 1.05782 0.00001 0.00019 -0.00036 -0.00017 1.05764 D138 -0.69099 -0.00001 -0.00012 -0.00058 -0.00070 -0.69169 D139 2.44760 -0.00001 -0.00032 -0.00018 -0.00050 2.44710 D140 1.53680 0.00002 -0.00028 -0.00054 -0.00083 1.53598 D141 -1.60779 0.00002 -0.00048 -0.00014 -0.00062 -1.60842 D142 -2.68849 -0.00001 -0.00028 -0.00054 -0.00082 -2.68931 D143 0.45010 -0.00000 -0.00048 -0.00014 -0.00061 0.44948 D144 3.08535 -0.00000 0.00025 -0.00031 -0.00006 3.08530 D145 0.97511 0.00000 0.00013 -0.00019 -0.00006 0.97505 D146 -1.10900 -0.00000 0.00010 -0.00019 -0.00009 -1.10909 D147 -1.10737 0.00000 0.00024 -0.00029 -0.00004 -1.10741 D148 3.06558 0.00000 0.00012 -0.00017 -0.00005 3.06553 D149 0.98146 0.00000 0.00009 -0.00016 -0.00007 0.98139 D150 0.98679 0.00000 0.00023 -0.00028 -0.00005 0.98675 D151 -1.12344 0.00000 0.00011 -0.00016 -0.00005 -1.12350 D152 3.07562 0.00000 0.00008 -0.00016 -0.00008 3.07555 D153 -2.99331 0.00001 -0.00008 -0.00035 -0.00043 -2.99374 D154 -0.92635 0.00000 -0.00026 -0.00035 -0.00060 -0.92695 D155 1.12504 0.00000 -0.00021 -0.00037 -0.00059 1.12446 D156 -0.87925 0.00000 -0.00008 -0.00047 -0.00055 -0.87980 D157 1.18771 -0.00000 -0.00026 -0.00046 -0.00073 1.18699 D158 -3.04408 -0.00000 -0.00022 -0.00049 -0.00071 -3.04479 D159 1.18400 0.00000 -0.00014 -0.00041 -0.00055 1.18344 D160 -3.03222 -0.00000 -0.00032 -0.00040 -0.00073 -3.03295 D161 -0.98083 -0.00000 -0.00028 -0.00043 -0.00071 -0.98154 D162 1.03178 0.00013 0.00132 0.00044 0.00176 1.03354 D163 3.08863 0.00016 0.00119 0.00070 0.00188 3.09051 D164 -1.04205 0.00011 0.00136 0.00060 0.00196 -1.04009 D165 -1.07983 0.00003 0.00148 0.00028 0.00176 -1.07807 D166 0.97701 0.00006 0.00135 0.00054 0.00188 0.97890 D167 3.12952 0.00001 0.00152 0.00044 0.00196 3.13148 D168 3.08697 0.00001 0.00140 0.00054 0.00195 3.08892 D169 -1.13937 0.00004 0.00128 0.00080 0.00207 -1.13730 D170 1.01313 -0.00000 0.00144 0.00070 0.00215 1.01528 D171 0.63219 0.00001 0.00152 0.00042 0.00193 0.63412 D172 -2.51821 0.00000 0.00141 0.00050 0.00192 -2.51629 D173 -1.45150 0.00001 0.00177 0.00041 0.00218 -1.44932 D174 1.68129 0.00000 0.00167 0.00050 0.00216 1.68345 D175 2.77553 0.00001 0.00155 0.00047 0.00202 2.77755 D176 -0.37488 0.00001 0.00145 0.00056 0.00201 -0.37287 D177 2.68643 -0.00003 -0.00062 -0.00049 -0.00112 2.68531 D178 0.55295 -0.00001 -0.00060 -0.00054 -0.00114 0.55180 D179 -1.39450 -0.00003 -0.00068 -0.00051 -0.00119 -1.39569 D180 -1.53176 0.00007 -0.00042 -0.00049 -0.00091 -1.53267 D181 2.61794 0.00008 -0.00040 -0.00054 -0.00094 2.61701 D182 0.67050 0.00006 -0.00047 -0.00051 -0.00098 0.66952 D183 0.59369 -0.00000 -0.00065 -0.00046 -0.00111 0.59258 D184 -1.53979 0.00001 -0.00063 -0.00051 -0.00114 -1.54093 D185 2.79595 -0.00001 -0.00071 -0.00048 -0.00118 2.79476 D186 -1.49357 -0.00001 0.00089 0.00004 0.00093 -1.49264 D187 0.51172 -0.00002 0.00082 0.00002 0.00083 0.51255 D188 2.62494 -0.00001 0.00082 0.00003 0.00084 2.62578 D189 2.67900 -0.00002 0.00094 -0.00021 0.00073 2.67972 D190 -1.59890 -0.00004 0.00086 -0.00024 0.00063 -1.59827 D191 0.51432 -0.00002 0.00086 -0.00023 0.00064 0.51496 D192 0.54286 0.00001 0.00081 -0.00006 0.00075 0.54360 D193 2.54815 -0.00000 0.00073 -0.00008 0.00064 2.54880 D194 -1.62181 0.00002 0.00073 -0.00007 0.00066 -1.62116 D195 -0.75947 0.00002 -0.00002 0.00028 0.00026 -0.75921 D196 -2.79350 0.00002 -0.00006 0.00027 0.00021 -2.79328 D197 1.35348 0.00000 -0.00011 0.00028 0.00017 1.35364 D198 1.40515 0.00001 -0.00009 0.00032 0.00023 1.40538 D199 -0.62888 0.00001 -0.00013 0.00031 0.00018 -0.62870 D200 -2.76509 -0.00000 -0.00018 0.00031 0.00013 -2.76496 D201 -2.92469 0.00001 0.00003 0.00034 0.00037 -2.92432 D202 1.32446 0.00001 -0.00001 0.00033 0.00032 1.32479 D203 -0.81175 -0.00000 -0.00006 0.00033 0.00027 -0.81147 D204 0.00221 0.00000 0.00014 0.00049 0.00063 0.00284 D205 -3.13806 0.00001 0.00033 0.00065 0.00098 -3.13707 D206 -3.14026 -0.00001 0.00008 0.00010 0.00018 -3.14008 D207 0.00265 0.00000 0.00027 0.00026 0.00053 0.00319 D208 -0.00567 0.00000 -0.00013 0.00018 0.00005 -0.00562 D209 3.13489 -0.00001 -0.00028 0.00005 -0.00023 3.13466 D210 -3.13702 0.00001 -0.00007 0.00006 -0.00001 -3.13703 D211 0.00354 0.00000 -0.00023 -0.00006 -0.00028 0.00325 Item Value Threshold Converged? Maximum Force 0.000314 0.002500 YES RMS Force 0.000046 0.001667 YES Maximum Displacement 0.019878 0.010000 NO RMS Displacement 0.004715 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H36N7O16P3S)] Deg. of freedom 246 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -12.151585 -1.773914 -1.906671 2 15 0 0.771822 4.125306 -0.633882 3 15 0 3.332973 3.148365 -0.933262 4 15 0 8.103078 -1.753622 0.222418 5 8 0 1.937790 3.098522 -0.051807 6 8 0 -0.436326 4.003990 0.366062 7 8 0 4.284147 2.101618 -0.211595 8 8 0 6.542818 -2.132998 0.255675 9 8 0 0.283962 3.401686 -1.975685 10 8 0 3.981900 4.544118 -0.536781 11 8 0 8.702252 -2.782743 1.302631 12 8 0 8.549475 -2.382468 -1.192533 13 8 0 -1.392781 0.595866 2.552063 14 8 0 4.543890 -3.590010 -0.851572 15 8 0 4.046506 -0.485793 0.901665 16 8 0 1.342207 5.489500 -0.777506 17 8 0 3.023031 2.881805 -2.365745 18 8 0 8.451341 -0.329005 0.431344 19 8 0 -3.525940 -0.691301 1.282023 20 8 0 -8.855490 -0.453159 1.375259 21 7 0 -4.908490 0.854791 2.185664 22 7 0 -8.282759 -1.213005 -0.690573 23 7 0 -2.266037 -3.022528 0.026730 24 7 0 2.177893 -1.825264 0.554369 25 7 0 0.055127 -1.207859 0.958809 26 7 0 -0.605041 -4.430351 -0.778374 27 7 0 1.751668 -3.954080 -0.591141 28 6 0 -2.158317 2.294429 0.893014 29 6 0 -2.492625 1.346519 2.106347 30 6 0 -10.596213 -0.857470 -1.516896 31 6 0 -0.769780 2.873782 1.231443 32 6 0 -9.567634 -1.846544 -0.954135 33 6 0 -6.121949 0.065385 1.996571 34 6 0 4.767988 0.945988 -0.941354 35 6 0 -6.660799 0.131064 0.560221 36 6 0 -2.105154 1.537430 -0.446638 37 6 0 -3.196924 3.428565 0.815785 38 6 0 3.642296 -1.812521 0.633769 39 6 0 5.168558 -0.116741 0.073012 40 6 0 4.329674 -2.227889 -0.688586 41 6 0 5.632293 -1.421158 -0.601901 42 6 0 -3.681347 0.409054 1.817499 43 6 0 -8.033244 -0.534460 0.468796 44 6 0 -0.962201 -3.287385 -0.148084 45 6 0 1.376022 -2.826627 0.039533 46 6 0 0.065725 -2.421746 0.296874 47 6 0 1.323404 -0.893337 1.100830 48 6 0 0.692170 -4.689027 -0.959403 49 1 0 -12.885426 -0.691481 -2.240445 50 1 0 1.079302 3.187914 -2.522755 51 1 0 3.284952 5.244770 -0.602878 52 1 0 8.888733 -2.322488 2.137893 53 1 0 9.377667 -1.978521 -1.501679 54 1 0 -1.172603 -0.119588 1.908983 55 1 0 3.646156 -3.999506 -0.885066 56 1 0 -4.978805 1.746574 2.654508 57 1 0 -7.585988 -1.204025 -1.421776 58 1 0 -2.931806 -3.708737 -0.296522 59 1 0 -2.594828 -2.183605 0.500953 60 1 0 -2.759697 1.996550 2.951387 61 1 0 -10.797258 -0.087767 -0.768211 62 1 0 -10.210636 -0.385376 -2.425742 63 1 0 -0.751915 3.284121 2.244256 64 1 0 0.005905 2.114963 1.152243 65 1 0 -9.404658 -2.672653 -1.654108 66 1 0 -9.934056 -2.261486 -0.011843 67 1 0 -6.886555 0.428740 2.685346 68 1 0 -5.896242 -0.971727 2.260409 69 1 0 3.993081 0.593121 -1.626417 70 1 0 5.645604 1.248551 -1.521567 71 1 0 -6.779178 1.182500 0.265083 72 1 0 -5.939507 -0.322684 -0.127595 73 1 0 -3.238600 4.004300 1.749790 74 1 0 -1.418630 0.686314 -0.398263 75 1 0 -1.768017 2.202082 -1.246557 76 1 0 -3.092708 1.153464 -0.721209 77 1 0 -2.946243 4.124298 0.010682 78 1 0 -4.196591 3.029760 0.612384 79 1 0 3.957761 -2.483648 1.442579 80 1 0 5.949651 0.283805 0.723102 81 1 0 3.739658 -1.794106 -1.514939 82 1 0 6.088475 -1.273510 -1.585191 83 1 0 1.701992 -0.002387 1.578911 84 1 0 0.919847 -5.619464 -1.474678 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0809531 0.0210112 0.0179090 808 basis functions, 1584 primitive gaussians, 808 cartesian basis functions 200 alpha electrons 200 beta electrons nuclear repulsion energy 7638.1058282309 Hartrees. NAtoms= 84 NActive= 84 NUniq= 84 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) (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) (A) (A) (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) = -3831.30205983 A.U. after 8 cycles Convg = 0.5956D-08 -V/T = 2.0071 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000290155 RMS 0.000039417 Step number 90 out of a maximum of 457 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 2.02D+00 RLast= 1.95D-02 DXMaxT set to 2.50D-01 Eigenvalues --- 0.00033 0.00194 0.00237 0.00260 0.00273 Eigenvalues --- 0.00287 0.00316 0.00411 0.00452 0.00462 Eigenvalues --- 0.00524 0.00666 0.00716 0.00768 0.01018 Eigenvalues --- 0.01170 0.01338 0.01435 0.01647 0.01682 Eigenvalues --- 0.01856 0.01881 0.01998 0.02143 0.02197 Eigenvalues --- 0.02231 0.02303 0.02393 0.02438 0.02536 Eigenvalues --- 0.02600 0.02668 0.02763 0.02801 0.02921 Eigenvalues --- 0.03036 0.03177 0.03243 0.03432 0.03614 Eigenvalues --- 0.03681 0.03941 0.04085 0.04232 0.04339 Eigenvalues --- 0.04495 0.04520 0.04526 0.04605 0.04936 Eigenvalues --- 0.05013 0.05067 0.05176 0.05302 0.05342 Eigenvalues --- 0.05364 0.05407 0.05436 0.05477 0.05484 Eigenvalues --- 0.05514 0.05557 0.05575 0.05616 0.05669 Eigenvalues --- 0.05745 0.05773 0.05790 0.05885 0.06045 Eigenvalues --- 0.06120 0.06506 0.06840 0.07012 0.07541 Eigenvalues --- 0.07647 0.08657 0.09192 0.09260 0.09751 Eigenvalues --- 0.09797 0.09930 0.10400 0.10910 0.11732 Eigenvalues --- 0.12170 0.12313 0.12844 0.12978 0.13000 Eigenvalues --- 0.13266 0.13567 0.13866 0.13929 0.14072 Eigenvalues --- 0.14297 0.14500 0.15187 0.15614 0.15695 Eigenvalues --- 0.15761 0.15863 0.15946 0.15961 0.15986 Eigenvalues --- 0.16006 0.16012 0.16028 0.16031 0.16044 Eigenvalues --- 0.16091 0.16104 0.16127 0.16173 0.16209 Eigenvalues --- 0.16492 0.16559 0.16684 0.17043 0.17421 Eigenvalues --- 0.17475 0.17985 0.18359 0.18657 0.19522 Eigenvalues --- 0.20123 0.20433 0.21041 0.21151 0.21455 Eigenvalues --- 0.21832 0.21918 0.21995 0.22111 0.22332 Eigenvalues --- 0.22476 0.22735 0.22835 0.23354 0.23596 Eigenvalues --- 0.24194 0.24770 0.24891 0.24944 0.25058 Eigenvalues --- 0.25183 0.25295 0.25363 0.25482 0.25771 Eigenvalues --- 0.26018 0.26115 0.26367 0.26517 0.26810 Eigenvalues --- 0.27146 0.27294 0.27690 0.27878 0.28090 Eigenvalues --- 0.28383 0.29606 0.30039 0.30495 0.31689 Eigenvalues --- 0.33876 0.33956 0.34095 0.34157 0.34163 Eigenvalues --- 0.34228 0.34244 0.34286 0.34305 0.34344 Eigenvalues --- 0.34442 0.34453 0.34492 0.34513 0.34559 Eigenvalues --- 0.34587 0.34617 0.34638 0.34677 0.34852 Eigenvalues --- 0.34965 0.35199 0.35912 0.36529 0.37824 Eigenvalues --- 0.38186 0.38856 0.39887 0.40249 0.41701 Eigenvalues --- 0.41980 0.43453 0.44036 0.44316 0.45334 Eigenvalues --- 0.46589 0.47643 0.48078 0.48922 0.50423 Eigenvalues --- 0.50623 0.51161 0.51676 0.51797 0.52595 Eigenvalues --- 0.53328 0.53584 0.54144 0.55347 0.55920 Eigenvalues --- 0.56339 0.59339 0.61090 0.61179 0.62036 Eigenvalues --- 0.64080 0.65387 0.66963 0.69399 0.70581 Eigenvalues --- 0.74662 0.76377 0.76747 0.77627 0.77908 Eigenvalues --- 0.80222 0.85610 0.91391 0.93203 0.93977 Eigenvalues --- 0.94828 0.96726 0.98677 0.99368 1.00477 Eigenvalues --- 1.00900 1.01776 1.03586 1.16055 2.61071 Eigenvalues --- 13.973851000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.370 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.65821 -0.18101 -1.08012 0.55164 0.19870 DIIS coeff's: -0.63591 0.51576 0.58578 -0.72891 -0.37577 DIIS coeff's: 0.59428 0.03316 -0.17766 -0.13399 0.10849 DIIS coeff's: 0.12683 -0.05300 -0.01708 0.01802 -0.00319 DIIS coeff's: -0.02429 0.02226 -0.00221 Cosine: 0.694 > 0.500 Length: 1.017 GDIIS step was calculated using 23 of the last 38 vectors. Iteration 1 RMS(Cart)= 0.00517532 RMS(Int)= 0.00000485 Iteration 2 RMS(Cart)= 0.00002258 RMS(Int)= 0.00000157 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000157 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.49010 -0.00000 -0.00001 -0.00001 -0.00002 3.49008 R2 2.55049 0.00000 0.00003 -0.00002 0.00001 2.55050 R3 3.13522 0.00008 0.00036 0.00003 0.00039 3.13561 R4 2.97248 -0.00002 -0.00007 -0.00004 -0.00011 2.97236 R5 3.02478 0.00002 0.00022 -0.00003 0.00018 3.02497 R6 2.80737 -0.00001 0.00002 0.00001 0.00003 2.80740 R7 3.12004 0.00000 0.00005 0.00005 0.00010 3.12014 R8 3.00057 0.00006 0.00001 0.00000 0.00001 3.00058 R9 3.00367 0.00007 -0.00014 0.00001 -0.00013 3.00354 R10 2.81507 -0.00004 -0.00003 -0.00004 -0.00007 2.81500 R11 3.03502 -0.00003 -0.00013 -0.00003 -0.00015 3.03487 R12 3.03827 -0.00002 0.00007 -0.00003 0.00004 3.03831 R13 3.04522 0.00003 0.00015 0.00001 0.00016 3.04538 R14 2.79939 0.00001 0.00001 0.00001 0.00001 2.79940 R15 2.76278 0.00004 0.00023 0.00001 0.00025 2.76303 R16 2.73986 -0.00004 -0.00034 -0.00005 -0.00040 2.73947 R17 2.71964 0.00004 -0.00007 0.00005 -0.00002 2.71961 R18 1.86839 0.00002 -0.00002 0.00001 -0.00001 1.86838 R19 1.87170 -0.00008 0.00006 -0.00007 -0.00001 1.87170 R20 1.83632 -0.00000 0.00002 -0.00001 0.00000 1.83632 R21 1.83668 -0.00000 0.00002 -0.00001 0.00001 1.83669 R22 2.65357 0.00002 -0.00001 0.00007 0.00005 2.65362 R23 1.86491 0.00002 0.00006 -0.00002 0.00004 1.86494 R24 2.62381 -0.00000 0.00003 -0.00005 -0.00002 2.62379 R25 1.86570 -0.00000 -0.00003 -0.00000 -0.00003 1.86567 R26 2.66938 0.00006 -0.00009 0.00001 -0.00008 2.66930 R27 2.72662 -0.00001 0.00006 -0.00012 -0.00007 2.72656 R28 2.33109 0.00004 0.00007 -0.00000 0.00006 2.33115 R29 2.31780 -0.00002 -0.00000 0.00000 -0.00000 2.31780 R30 2.75887 -0.00000 -0.00001 0.00001 0.00000 2.75887 R31 2.56342 -0.00008 -0.00007 -0.00005 -0.00012 2.56331 R32 1.90856 0.00001 0.00001 0.00000 0.00001 1.90858 R33 2.75261 0.00000 -0.00000 0.00002 0.00001 2.75262 R34 2.58196 0.00001 0.00000 -0.00001 -0.00000 2.58196 R35 1.90874 0.00000 -0.00000 -0.00000 -0.00000 1.90874 R36 2.53583 -0.00008 0.00003 -0.00006 -0.00003 2.53579 R37 1.90724 0.00001 0.00000 0.00001 0.00001 1.90725 R38 1.92417 0.00003 0.00002 0.00000 0.00002 1.92419 R39 2.77149 -0.00004 0.00000 0.00004 0.00005 2.77153 R40 2.61219 -0.00001 -0.00005 0.00002 -0.00003 2.61216 R41 2.60293 0.00001 0.00000 0.00000 0.00001 2.60293 R42 2.61288 0.00004 -0.00002 0.00003 0.00001 2.61288 R43 2.48384 0.00003 0.00004 -0.00001 0.00003 2.48387 R44 2.55721 0.00003 -0.00006 0.00006 0.00000 2.55722 R45 2.52294 -0.00003 0.00006 -0.00005 0.00000 2.52294 R46 2.54237 -0.00001 0.00001 0.00000 0.00002 2.54239 R47 2.53414 0.00000 -0.00005 0.00002 -0.00003 2.53411 R48 2.97743 -0.00000 -0.00012 0.00002 -0.00010 2.97733 R49 2.91424 -0.00004 -0.00009 -0.00004 -0.00013 2.91410 R50 2.90953 0.00001 0.00003 -0.00003 -0.00000 2.90952 R51 2.90977 0.00000 0.00002 -0.00003 -0.00001 2.90976 R52 2.91247 0.00000 -0.00010 0.00002 -0.00008 2.91239 R53 2.07695 0.00000 0.00006 -0.00004 0.00002 2.07697 R54 2.89871 -0.00000 0.00002 -0.00002 -0.00000 2.89871 R55 2.06438 0.00000 0.00000 -0.00001 -0.00000 2.06438 R56 2.06797 -0.00000 -0.00001 0.00001 -0.00000 2.06797 R57 2.06533 0.00000 0.00000 0.00001 0.00002 2.06535 R58 2.05604 -0.00001 -0.00006 0.00001 -0.00005 2.05599 R59 2.06921 -0.00000 -0.00000 -0.00001 -0.00001 2.06920 R60 2.06522 0.00000 0.00000 0.00001 0.00001 2.06523 R61 2.90168 -0.00001 0.00002 -0.00002 0.00000 2.90168 R62 2.06237 0.00000 0.00001 -0.00001 -0.00000 2.06236 R63 2.06677 0.00000 0.00001 0.00002 0.00003 2.06680 R64 2.87759 0.00003 -0.00003 0.00007 0.00004 2.87763 R65 2.06518 0.00000 0.00005 -0.00000 0.00005 2.06522 R66 2.06871 0.00000 0.00001 0.00001 0.00001 2.06872 R67 2.88757 0.00001 -0.00001 0.00003 0.00002 2.88759 R68 2.07581 0.00000 0.00001 -0.00001 -0.00000 2.07581 R69 2.06944 0.00000 -0.00003 0.00001 -0.00002 2.06941 R70 2.06841 -0.00001 -0.00002 0.00000 -0.00002 2.06839 R71 2.06603 0.00001 0.00004 0.00001 0.00005 2.06608 R72 2.06844 -0.00001 -0.00000 -0.00001 -0.00002 2.06842 R73 2.07489 -0.00000 0.00002 -0.00002 -0.00000 2.07489 R74 2.06584 0.00000 0.00001 -0.00000 0.00001 2.06585 R75 2.06988 0.00000 -0.00000 -0.00001 -0.00001 2.06987 R76 2.92367 -0.00000 0.00009 0.00007 0.00016 2.92383 R77 2.07363 -0.00000 -0.00002 -0.00000 -0.00002 2.07361 R78 2.91046 -0.00001 0.00004 -0.00007 -0.00004 2.91042 R79 2.06418 0.00001 -0.00003 0.00003 0.00000 2.06419 R80 2.90007 -0.00004 0.00012 -0.00010 0.00002 2.90009 R81 2.08654 0.00000 -0.00004 0.00005 0.00001 2.08655 R82 2.06730 -0.00000 0.00001 -0.00002 -0.00001 2.06729 R83 2.67512 0.00003 0.00005 -0.00001 0.00004 2.67515 R84 2.63685 -0.00003 -0.00002 -0.00000 -0.00002 2.63683 R85 2.04028 0.00001 -0.00002 0.00003 0.00001 2.04028 R86 2.05543 0.00000 0.00001 -0.00000 0.00001 2.05543 A1 1.68316 -0.00000 0.00002 -0.00003 -0.00001 1.68315 A2 1.84317 0.00013 -0.00016 0.00015 -0.00000 1.84317 A3 1.80135 -0.00004 0.00000 0.00015 0.00015 1.80150 A4 1.90965 -0.00002 0.00003 -0.00014 -0.00011 1.90954 A5 1.83790 0.00000 -0.00019 -0.00014 -0.00033 1.83757 A6 2.01216 -0.00005 0.00037 0.00009 0.00046 2.01263 A7 2.03881 -0.00001 -0.00011 -0.00008 -0.00019 2.03863 A8 1.81693 0.00018 -0.00000 -0.00013 -0.00014 1.81679 A9 1.81144 -0.00014 -0.00015 0.00014 -0.00001 1.81143 A10 1.90939 0.00002 0.00017 -0.00011 0.00006 1.90945 A11 1.79358 -0.00007 -0.00018 -0.00005 -0.00022 1.79336 A12 2.03055 -0.00001 0.00002 0.00002 0.00004 2.03059 A13 2.07366 0.00003 0.00010 0.00012 0.00022 2.07388 A14 1.76902 0.00001 -0.00008 -0.00004 -0.00013 1.76890 A15 1.76717 0.00000 -0.00014 -0.00001 -0.00015 1.76702 A16 2.04051 -0.00001 0.00024 0.00003 0.00027 2.04078 A17 1.80999 -0.00001 0.00025 0.00008 0.00033 1.81032 A18 2.01883 0.00000 -0.00017 -0.00003 -0.00021 2.01862 A19 2.01972 0.00000 -0.00009 -0.00002 -0.00010 2.01962 A20 1.96912 -0.00029 -0.00022 0.00005 -0.00018 1.96894 A21 2.22823 0.00008 -0.00005 0.00003 -0.00002 2.22821 A22 2.09046 0.00021 0.00037 0.00005 0.00042 2.09088 A23 2.07768 -0.00003 0.00008 0.00003 0.00010 2.07778 A24 1.89273 0.00000 -0.00019 0.00024 0.00005 1.89279 A25 1.89363 0.00000 0.00020 -0.00013 0.00007 1.89370 A26 1.92394 0.00001 -0.00018 -0.00002 -0.00019 1.92375 A27 1.93173 0.00000 -0.00005 0.00004 -0.00001 1.93172 A28 1.93421 0.00003 0.00003 0.00003 0.00007 1.93427 A29 1.84481 0.00001 0.00022 -0.00027 -0.00005 1.84475 A30 1.93247 -0.00001 0.00006 0.00003 0.00009 1.93256 A31 2.14014 0.00002 -0.00003 0.00005 0.00002 2.14016 A32 2.07111 -0.00001 0.00002 -0.00004 -0.00002 2.07109 A33 2.07044 -0.00001 0.00003 -0.00003 0.00001 2.07045 A34 2.13013 -0.00000 -0.00001 -0.00000 -0.00001 2.13013 A35 2.07302 0.00000 0.00002 -0.00000 0.00002 2.07304 A36 2.07588 0.00000 -0.00000 -0.00001 -0.00001 2.07587 A37 2.05446 -0.00001 -0.00001 -0.00005 -0.00004 2.05441 A38 2.13772 0.00002 -0.00010 -0.00001 -0.00010 2.13762 A39 2.09018 -0.00001 -0.00000 0.00004 0.00006 2.09023 A40 2.22142 -0.00019 -0.00028 -0.00009 -0.00037 2.22105 A41 2.20442 0.00017 0.00038 0.00009 0.00047 2.20489 A42 1.85252 0.00002 0.00001 0.00001 0.00002 1.85254 A43 1.82803 0.00002 0.00002 -0.00001 0.00001 1.82805 A44 2.07516 0.00000 -0.00001 0.00001 0.00000 2.07517 A45 1.94703 -0.00000 -0.00002 0.00001 -0.00002 1.94701 A46 1.82148 -0.00003 -0.00020 -0.00008 -0.00028 1.82120 A47 1.96230 0.00004 -0.00004 0.00007 0.00004 1.96233 A48 1.91626 -0.00002 0.00018 -0.00008 0.00011 1.91637 A49 1.92257 0.00001 -0.00009 0.00005 -0.00003 1.92254 A50 1.91944 0.00002 0.00003 0.00006 0.00008 1.91953 A51 1.91962 -0.00001 0.00010 -0.00003 0.00007 1.91969 A52 1.98216 0.00001 -0.00023 0.00009 -0.00013 1.98202 A53 1.91605 0.00003 0.00005 0.00010 0.00014 1.91620 A54 1.83635 -0.00000 0.00022 -0.00015 0.00007 1.83642 A55 1.96630 -0.00002 0.00014 -0.00003 0.00011 1.96641 A56 1.86276 -0.00000 -0.00004 -0.00006 -0.00010 1.86266 A57 1.89276 -0.00002 -0.00014 0.00003 -0.00010 1.89265 A58 1.89883 0.00000 -0.00001 0.00000 -0.00001 1.89882 A59 1.91694 -0.00000 0.00004 0.00003 0.00007 1.91701 A60 1.91296 -0.00000 0.00000 -0.00002 -0.00002 1.91294 A61 1.90316 -0.00000 -0.00001 -0.00001 -0.00002 1.90314 A62 1.92474 -0.00001 -0.00004 -0.00001 -0.00005 1.92469 A63 1.90717 0.00000 0.00002 0.00001 0.00003 1.90720 A64 1.94538 0.00010 0.00013 -0.00008 0.00006 1.94544 A65 1.82818 -0.00004 -0.00009 -0.00003 -0.00011 1.82807 A66 1.91077 -0.00003 -0.00017 0.00004 -0.00013 1.91064 A67 1.93814 -0.00006 -0.00004 0.00009 0.00004 1.93818 A68 1.94329 0.00003 0.00010 -0.00001 0.00009 1.94338 A69 1.89405 0.00001 0.00005 -0.00001 0.00004 1.89409 A70 1.95781 -0.00001 -0.00004 -0.00000 -0.00004 1.95777 A71 1.88864 0.00000 0.00006 -0.00002 0.00004 1.88868 A72 1.88061 -0.00000 -0.00004 0.00003 -0.00001 1.88060 A73 1.93023 -0.00000 -0.00001 -0.00001 -0.00002 1.93021 A74 1.91380 0.00001 0.00002 0.00003 0.00005 1.91385 A75 1.89087 -0.00000 0.00002 -0.00003 -0.00001 1.89086 A76 1.97111 0.00000 0.00013 -0.00007 0.00006 1.97117 A77 1.89711 -0.00000 -0.00000 -0.00008 -0.00008 1.89703 A78 1.88595 0.00000 0.00000 0.00010 0.00010 1.88606 A79 1.90738 0.00000 -0.00011 -0.00000 -0.00012 1.90726 A80 1.91627 -0.00000 -0.00004 0.00006 0.00002 1.91629 A81 1.88394 -0.00000 0.00003 -0.00001 0.00002 1.88396 A82 1.88469 -0.00015 -0.00021 -0.00002 -0.00024 1.88445 A83 1.91373 0.00011 -0.00002 0.00017 0.00015 1.91388 A84 1.89021 -0.00001 0.00022 0.00009 0.00031 1.89051 A85 1.95925 0.00008 0.00003 -0.00011 -0.00007 1.95918 A86 1.91247 -0.00003 -0.00001 -0.00006 -0.00007 1.91240 A87 1.90228 -0.00001 -0.00001 -0.00006 -0.00006 1.90222 A88 1.93107 0.00000 -0.00017 0.00010 -0.00007 1.93101 A89 1.90720 0.00001 -0.00005 0.00001 -0.00004 1.90715 A90 1.91629 0.00000 0.00004 0.00001 0.00005 1.91635 A91 1.87971 -0.00001 -0.00001 -0.00010 -0.00011 1.87960 A92 1.95362 0.00000 0.00014 -0.00003 0.00011 1.95374 A93 1.87426 -0.00000 0.00004 0.00001 0.00005 1.87431 A94 1.94499 0.00000 -0.00013 0.00002 -0.00011 1.94487 A95 1.92662 -0.00001 -0.00001 -0.00006 -0.00007 1.92655 A96 1.93862 0.00001 0.00006 0.00002 0.00008 1.93870 A97 1.88772 0.00000 0.00004 0.00006 0.00010 1.88782 A98 1.87990 -0.00000 0.00004 -0.00008 -0.00004 1.87986 A99 1.88383 0.00000 0.00001 0.00004 0.00005 1.88387 A100 1.94889 0.00000 0.00008 -0.00004 0.00005 1.94894 A101 1.92946 -0.00000 -0.00002 -0.00002 -0.00004 1.92942 A102 1.93557 -0.00001 -0.00006 0.00000 -0.00005 1.93552 A103 1.87703 0.00000 -0.00002 0.00001 -0.00002 1.87701 A104 1.89045 0.00000 0.00005 -0.00002 0.00003 1.89048 A105 1.87994 0.00001 -0.00003 0.00007 0.00003 1.87997 A106 1.87984 0.00012 0.00016 -0.00002 0.00014 1.87998 A107 1.86202 -0.00000 0.00020 -0.00002 0.00018 1.86220 A108 1.93092 -0.00003 -0.00011 0.00002 -0.00009 1.93083 A109 1.97688 -0.00012 -0.00021 -0.00015 -0.00036 1.97653 A110 1.89826 -0.00000 -0.00005 0.00008 0.00003 1.89830 A111 1.91565 0.00003 0.00001 0.00009 0.00010 1.91575 A112 1.93533 0.00000 0.00007 0.00015 0.00022 1.93555 A113 1.84335 -0.00001 0.00001 -0.00004 -0.00003 1.84332 A114 1.88397 0.00003 -0.00007 -0.00005 -0.00012 1.88385 A115 1.95884 0.00007 0.00004 0.00007 0.00012 1.95895 A116 1.90566 -0.00005 -0.00006 -0.00010 -0.00016 1.90550 A117 1.93484 -0.00004 0.00001 -0.00004 -0.00003 1.93482 A118 2.01779 0.00000 -0.00014 0.00005 -0.00010 2.01770 A119 1.97293 -0.00001 0.00004 -0.00005 -0.00000 1.97292 A120 1.96060 -0.00000 -0.00004 0.00001 -0.00003 1.96057 A121 1.75962 -0.00001 0.00017 0.00002 0.00019 1.75981 A122 1.87212 -0.00000 0.00001 -0.00001 0.00001 1.87212 A123 1.86432 0.00002 -0.00002 -0.00003 -0.00005 1.86427 A124 1.92654 -0.00002 0.00008 -0.00004 0.00004 1.92658 A125 1.88669 -0.00002 -0.00003 0.00005 0.00002 1.88671 A126 1.91615 0.00001 -0.00003 0.00004 0.00000 1.91615 A127 1.78687 0.00004 0.00001 -0.00005 -0.00005 1.78683 A128 1.98792 -0.00001 0.00004 -0.00002 0.00002 1.98794 A129 1.95425 -0.00000 -0.00006 0.00002 -0.00004 1.95421 A130 2.12339 0.00000 -0.00004 0.00004 -0.00000 2.12338 A131 2.12559 0.00003 0.00007 -0.00008 -0.00001 2.12558 A132 2.03420 -0.00003 -0.00002 0.00004 0.00001 2.03422 A133 2.13839 0.00001 -0.00000 0.00002 0.00001 2.13840 A134 2.12826 0.00001 -0.00004 0.00001 -0.00003 2.12823 A135 2.01650 -0.00001 0.00004 -0.00002 0.00002 2.01652 A136 2.07583 -0.00004 -0.00001 -0.00004 -0.00005 2.07578 A137 2.14587 0.00005 -0.00001 0.00004 0.00003 2.14590 A138 2.06149 -0.00000 0.00002 0.00000 0.00002 2.06151 A139 2.23916 -0.00005 -0.00007 -0.00000 -0.00007 2.23908 A140 1.83988 0.00002 0.00003 -0.00001 0.00001 1.83989 A141 2.20410 0.00003 0.00004 0.00002 0.00006 2.20416 A142 2.32096 0.00004 0.00006 0.00002 0.00007 2.32103 A143 1.92861 -0.00002 -0.00002 0.00001 -0.00001 1.92860 A144 2.03361 -0.00002 -0.00004 -0.00002 -0.00006 2.03355 A145 1.97559 -0.00003 -0.00004 0.00001 -0.00003 1.97556 A146 2.11351 0.00002 0.00005 -0.00000 0.00005 2.11356 A147 2.19403 0.00001 -0.00001 -0.00001 -0.00002 2.19401 A148 2.24496 -0.00000 0.00001 -0.00002 -0.00001 2.24495 A149 2.01902 0.00000 -0.00002 0.00001 -0.00001 2.01900 A150 2.01921 0.00000 0.00002 0.00001 0.00002 2.01923 D1 3.04503 0.00001 0.00097 0.00134 0.00231 3.04734 D2 0.96314 0.00000 0.00097 0.00133 0.00230 0.96543 D3 -1.13233 0.00000 0.00091 0.00132 0.00223 -1.13010 D4 -3.08693 0.00008 0.00022 -0.00027 -0.00005 -3.08698 D5 1.27103 0.00004 0.00048 -0.00023 0.00025 1.27129 D6 -0.91120 0.00008 0.00059 -0.00015 0.00044 -0.91075 D7 -0.43865 0.00004 0.00469 0.00155 0.00624 -0.43241 D8 1.46043 0.00005 0.00456 0.00172 0.00627 1.46670 D9 -2.54890 0.00001 0.00453 0.00156 0.00609 -2.54281 D10 -0.89551 0.00006 -0.00119 0.00053 -0.00066 -0.89617 D11 -2.82464 -0.00007 -0.00096 0.00036 -0.00060 -2.82524 D12 1.20030 0.00001 -0.00122 0.00042 -0.00079 1.19951 D13 -3.13727 -0.00005 -0.00053 -0.00029 -0.00082 -3.13809 D14 1.27438 0.00002 -0.00029 -0.00024 -0.00053 1.27385 D15 -0.95567 0.00006 -0.00041 -0.00041 -0.00082 -0.95649 D16 2.07358 0.00019 -0.00188 -0.00068 -0.00256 2.07102 D17 -2.32479 0.00007 -0.00210 -0.00059 -0.00269 -2.32748 D18 -0.02840 0.00004 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0.72566 D55 1.80191 0.00000 0.00072 0.00071 0.00144 1.80335 D56 -0.31784 0.00000 0.00079 0.00082 0.00161 -0.31624 D57 -2.35809 0.00001 0.00076 0.00082 0.00157 -2.35651 D58 0.01677 0.00000 -0.00012 -0.00004 -0.00016 0.01661 D59 -3.12203 0.00001 -0.00001 0.00018 0.00018 -3.12185 D60 3.09887 -0.00001 0.00036 -0.00043 -0.00007 3.09880 D61 -0.03993 0.00000 0.00047 -0.00020 0.00027 -0.03966 D62 1.46008 -0.00001 0.00008 -0.00055 -0.00047 1.45960 D63 -2.68904 -0.00002 0.00008 -0.00058 -0.00050 -2.68955 D64 -0.64801 -0.00002 0.00011 -0.00060 -0.00050 -0.64850 D65 -1.58258 -0.00000 -0.00013 -0.00034 -0.00047 -1.58305 D66 0.55149 -0.00000 -0.00014 -0.00037 -0.00050 0.55098 D67 2.59252 -0.00000 -0.00010 -0.00039 -0.00050 2.59203 D68 0.04263 0.00002 -0.00021 0.00048 0.00027 0.04290 D69 -3.09008 0.00002 0.00003 0.00018 0.00021 -3.08987 D70 3.08513 0.00000 0.00000 0.00027 0.00027 3.08540 D71 -0.04759 0.00001 0.00024 -0.00003 0.00022 -0.04737 D72 0.03385 -0.00000 0.00132 0.00010 0.00142 0.03526 D73 -3.10909 0.00000 0.00108 0.00007 0.00115 -3.10794 D74 3.13134 -0.00002 -0.00040 -0.00026 -0.00066 3.13068 D75 -0.01160 -0.00002 -0.00064 -0.00029 -0.00093 -0.01253 D76 2.88297 -0.00002 0.00041 0.00037 0.00078 2.88375 D77 0.82812 -0.00003 0.00018 0.00050 0.00068 0.82881 D78 -1.30683 0.00002 0.00034 0.00043 0.00077 -1.30605 D79 -0.37888 -0.00002 0.00183 0.00044 0.00227 -0.37661 D80 -2.43372 -0.00003 0.00160 0.00057 0.00216 -2.43155 D81 1.71451 0.00001 0.00176 0.00049 0.00226 1.71677 D82 -0.09852 0.00000 0.00097 0.00014 0.00111 -0.09741 D83 3.05353 0.00001 0.00121 -0.00004 0.00117 3.05469 D84 -3.13930 -0.00001 -0.00025 0.00008 -0.00016 -3.13946 D85 0.01275 -0.00000 -0.00001 -0.00010 -0.00011 0.01264 D86 -3.05879 0.00002 -0.00102 0.00005 -0.00098 -3.05976 D87 0.09392 0.00001 -0.00112 -0.00011 -0.00123 0.09269 D88 -0.01673 0.00001 0.00013 0.00009 0.00022 -0.01651 D89 3.13597 -0.00000 0.00003 -0.00007 -0.00003 3.13594 D90 3.13900 0.00000 0.00049 -0.00001 0.00048 3.13949 D91 -0.00419 0.00000 0.00018 -0.00003 0.00015 -0.00404 D92 0.01293 -0.00000 -0.00019 -0.00004 -0.00023 0.01270 D93 -3.14038 0.00001 -0.00009 0.00012 0.00004 -3.14034 D94 3.13428 0.00000 -0.00046 -0.00029 -0.00075 3.13353 D95 -0.00603 -0.00000 -0.00024 -0.00026 -0.00049 -0.00653 D96 0.00307 -0.00000 -0.00006 0.00016 0.00010 0.00317 D97 -3.13785 0.00001 0.00010 -0.00006 0.00004 -3.13781 D98 -3.13513 -0.00000 0.00015 -0.00022 -0.00007 -3.13519 D99 -0.00604 -0.00000 -0.00013 0.00000 -0.00013 -0.00617 D100 0.00290 0.00000 0.00024 -0.00002 0.00021 0.00312 D101 -3.13937 -0.00000 0.00008 0.00020 0.00028 -3.13909 D102 -0.71021 -0.00001 -0.00168 -0.00046 -0.00215 -0.71235 D103 -2.90252 -0.00004 -0.00168 -0.00065 -0.00232 -2.90484 D104 1.30519 -0.00001 -0.00156 -0.00063 -0.00220 1.30299 D105 1.37326 0.00000 -0.00193 -0.00041 -0.00234 1.37092 D106 -0.81905 -0.00003 -0.00192 -0.00059 -0.00252 -0.82157 D107 -2.89453 0.00000 -0.00181 -0.00058 -0.00239 -2.89692 D108 -2.76684 0.00000 -0.00169 -0.00045 -0.00214 -2.76899 D109 1.32403 -0.00003 -0.00169 -0.00064 -0.00232 1.32171 D110 -0.75144 0.00000 -0.00157 -0.00062 -0.00220 -0.75364 D111 -2.91510 0.00006 0.00014 0.00007 0.00021 -2.91489 D112 -0.88384 0.00003 0.00009 0.00005 0.00013 -0.88371 D113 1.22887 0.00001 0.00019 0.00008 0.00027 1.22914 D114 1.25795 0.00002 0.00034 0.00001 0.00035 1.25830 D115 -2.99398 -0.00001 0.00029 -0.00002 0.00027 -2.99371 D116 -0.88127 -0.00003 0.00040 0.00001 0.00041 -0.88086 D117 -0.86064 0.00003 0.00025 -0.00003 0.00022 -0.86042 D118 1.17061 -0.00000 0.00020 -0.00005 0.00015 1.17075 D119 -2.99986 -0.00002 0.00031 -0.00002 0.00029 -2.99958 D120 -0.93885 -0.00000 0.00045 0.00044 0.00089 -0.93796 D121 -3.03686 0.00000 0.00050 0.00038 0.00088 -3.03598 D122 1.15737 0.00000 0.00046 0.00036 0.00082 1.15819 D123 1.08465 -0.00001 0.00012 0.00042 0.00054 1.08519 D124 -1.01336 -0.00000 0.00017 0.00036 0.00054 -1.01283 D125 -3.10232 -0.00000 0.00013 0.00034 0.00047 -3.10185 D126 -3.08004 0.00001 0.00017 0.00051 0.00068 -3.07937 D127 1.10513 0.00001 0.00021 0.00045 0.00067 1.10580 D128 -0.98383 0.00001 0.00018 0.00043 0.00060 -0.98322 D129 0.99973 -0.00002 -0.00007 -0.00005 -0.00011 0.99961 D130 3.08874 -0.00002 -0.00005 -0.00008 -0.00013 3.08861 D131 -1.11046 -0.00002 -0.00014 -0.00000 -0.00015 -1.11061 D132 -0.99499 0.00002 0.00006 0.00006 0.00011 -0.99488 D133 1.09402 0.00002 0.00007 0.00003 0.00010 1.09412 D134 -3.10518 0.00002 -0.00002 0.00010 0.00008 -3.10510 D135 -3.11535 0.00001 0.00008 -0.00003 0.00005 -3.11530 D136 -1.02634 0.00001 0.00009 -0.00006 0.00004 -1.02630 D137 1.05764 0.00001 0.00001 0.00001 0.00002 1.05766 D138 -0.69169 0.00000 -0.00013 -0.00004 -0.00017 -0.69186 D139 2.44710 -0.00001 -0.00024 -0.00026 -0.00050 2.44660 D140 1.53598 0.00002 -0.00029 0.00014 -0.00015 1.53582 D141 -1.60842 0.00002 -0.00040 -0.00008 -0.00048 -1.60890 D142 -2.68931 -0.00000 -0.00035 0.00008 -0.00027 -2.68958 D143 0.44948 -0.00001 -0.00046 -0.00015 -0.00061 0.44888 D144 3.08530 0.00000 0.00032 0.00027 0.00059 3.08589 D145 0.97505 0.00000 0.00028 0.00031 0.00059 0.97564 D146 -1.10909 0.00000 0.00026 0.00033 0.00059 -1.10850 D147 -1.10741 0.00000 0.00036 0.00030 0.00066 -1.10675 D148 3.06553 0.00000 0.00032 0.00033 0.00066 3.06619 D149 0.98139 0.00000 0.00030 0.00036 0.00065 0.98204 D150 0.98675 0.00000 0.00035 0.00030 0.00065 0.98739 D151 -1.12350 0.00000 0.00031 0.00033 0.00064 -1.12285 D152 3.07555 0.00000 0.00028 0.00036 0.00064 3.07619 D153 -2.99374 0.00001 0.00017 0.00003 0.00020 -2.99354 D154 -0.92695 0.00000 0.00003 -0.00003 0.00000 -0.92695 D155 1.12446 0.00000 0.00007 -0.00001 0.00007 1.12452 D156 -0.87980 0.00000 0.00017 -0.00012 0.00005 -0.87975 D157 1.18699 -0.00000 0.00003 -0.00018 -0.00015 1.18684 D158 -3.04479 0.00000 0.00007 -0.00016 -0.00009 -3.04488 D159 1.18344 0.00000 0.00011 -0.00010 0.00001 1.18346 D160 -3.03295 -0.00000 -0.00002 -0.00016 -0.00018 -3.03313 D161 -0.98154 0.00000 0.00002 -0.00014 -0.00012 -0.98166 D162 1.03354 0.00011 0.00095 0.00061 0.00157 1.03511 D163 3.09051 0.00014 0.00104 0.00072 0.00175 3.09226 D164 -1.04009 0.00010 0.00104 0.00065 0.00168 -1.03841 D165 -1.07807 0.00002 0.00110 0.00048 0.00159 -1.07649 D166 0.97890 0.00005 0.00118 0.00059 0.00177 0.98066 D167 3.13148 0.00001 0.00118 0.00052 0.00170 3.13318 D168 3.08892 -0.00000 0.00109 0.00067 0.00176 3.09068 D169 -1.13730 0.00003 0.00117 0.00077 0.00194 -1.13536 D170 1.01528 -0.00001 0.00117 0.00070 0.00188 1.01716 D171 0.63412 0.00000 0.00148 -0.00051 0.00097 0.63509 D172 -2.51629 0.00000 0.00124 -0.00022 0.00103 -2.51526 D173 -1.44932 -0.00000 0.00165 -0.00052 0.00113 -1.44819 D174 1.68345 -0.00000 0.00141 -0.00022 0.00119 1.68463 D175 2.77755 0.00001 0.00152 -0.00044 0.00107 2.77862 D176 -0.37287 0.00000 0.00128 -0.00015 0.00113 -0.37174 D177 2.68531 -0.00002 -0.00102 -0.00032 -0.00134 2.68397 D178 0.55180 -0.00001 -0.00111 -0.00030 -0.00142 0.55038 D179 -1.39569 -0.00003 -0.00117 -0.00028 -0.00145 -1.39714 D180 -1.53267 0.00006 -0.00081 -0.00045 -0.00126 -1.53393 D181 2.61701 0.00007 -0.00090 -0.00043 -0.00134 2.61567 D182 0.66952 0.00006 -0.00096 -0.00041 -0.00136 0.66815 D183 0.59258 -0.00000 -0.00101 -0.00039 -0.00139 0.59118 D184 -1.54093 0.00001 -0.00110 -0.00037 -0.00147 -1.54240 D185 2.79476 -0.00001 -0.00116 -0.00034 -0.00150 2.79327 D186 -1.49264 -0.00001 0.00029 0.00046 0.00075 -1.49189 D187 0.51255 -0.00002 0.00029 0.00048 0.00077 0.51332 D188 2.62578 0.00000 0.00024 0.00046 0.00070 2.62649 D189 2.67972 -0.00004 0.00017 0.00026 0.00043 2.68015 D190 -1.59827 -0.00005 0.00018 0.00028 0.00045 -1.59782 D191 0.51496 -0.00003 0.00013 0.00026 0.00038 0.51534 D192 0.54360 0.00001 0.00021 0.00036 0.00057 0.54418 D193 2.54880 -0.00001 0.00021 0.00038 0.00059 2.54939 D194 -1.62116 0.00001 0.00017 0.00036 0.00053 -1.62063 D195 -0.75921 0.00001 0.00061 -0.00021 0.00041 -0.75880 D196 -2.79328 0.00001 0.00053 -0.00016 0.00037 -2.79291 D197 1.35364 0.00000 0.00051 -0.00012 0.00040 1.35404 D198 1.40538 0.00000 0.00057 -0.00016 0.00041 1.40579 D199 -0.62870 0.00001 0.00049 -0.00011 0.00038 -0.62832 D200 -2.76496 -0.00000 0.00047 -0.00007 0.00040 -2.76455 D201 -2.92432 0.00000 0.00065 -0.00017 0.00048 -2.92384 D202 1.32479 0.00001 0.00057 -0.00012 0.00045 1.32523 D203 -0.81147 -0.00001 0.00055 -0.00008 0.00047 -0.81100 D204 0.00284 -0.00001 0.00022 0.00025 0.00047 0.00331 D205 -3.13707 -0.00000 0.00055 0.00027 0.00082 -3.13626 D206 -3.14008 -0.00000 -0.00002 0.00022 0.00020 -3.13988 D207 0.00319 0.00000 0.00031 0.00024 0.00055 0.00374 D208 -0.00562 0.00000 -0.00010 0.00008 -0.00002 -0.00564 D209 3.13466 -0.00000 -0.00036 0.00007 -0.00029 3.13437 D210 -3.13703 0.00000 0.00013 -0.00010 0.00003 -3.13700 D211 0.00325 0.00000 -0.00013 -0.00011 -0.00024 0.00301 Item Value Threshold Converged? Maximum Force 0.000290 0.002500 YES RMS Force 0.000039 0.001667 YES Maximum Displacement 0.023554 0.010000 NO RMS Displacement 0.005176 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H36N7O16P3S)] Deg. of freedom 246 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -12.148000 -1.777133 -1.908494 2 15 0 0.773857 4.130657 -0.632626 3 15 0 3.333282 3.148809 -0.931178 4 15 0 8.101307 -1.754759 0.216730 5 8 0 1.936514 3.098898 -0.052145 6 8 0 -0.436312 4.008548 0.364679 7 8 0 4.281203 2.098146 -0.210910 8 8 0 6.541496 -2.135387 0.252709 9 8 0 0.286190 3.412963 -1.977793 10 8 0 3.984268 4.541936 -0.529156 11 8 0 8.703346 -2.784930 1.294380 12 8 0 8.544969 -2.381108 -1.200283 13 8 0 -1.392222 0.599977 2.551084 14 8 0 4.541046 -3.593961 -0.849341 15 8 0 4.046235 -0.489618 0.904018 16 8 0 1.348034 5.493835 -0.770866 17 8 0 3.025314 2.887079 -2.364937 18 8 0 8.449285 -0.330270 0.427043 19 8 0 -3.525155 -0.688214 1.281246 20 8 0 -8.854721 -0.448812 1.372179 21 7 0 -4.907715 0.858669 2.183443 22 7 0 -8.279882 -1.215299 -0.690617 23 7 0 -2.268071 -3.023263 0.031308 24 7 0 2.176508 -1.828179 0.558530 25 7 0 0.054097 -1.209035 0.962142 26 7 0 -0.607756 -4.433620 -0.770623 27 7 0 1.749182 -3.958300 -0.584032 28 6 0 -2.156821 2.296889 0.890110 29 6 0 -2.491890 1.350200 2.104118 30 6 0 -10.592190 -0.860718 -1.520455 31 6 0 -0.769908 2.878687 1.230678 32 6 0 -9.564819 -1.848857 -0.953860 33 6 0 -6.121182 0.069142 1.994898 34 6 0 4.761775 0.942033 -0.941650 35 6 0 -6.658817 0.131941 0.557964 36 6 0 -2.099649 1.538080 -0.448349 37 6 0 -3.197006 3.429313 0.809188 38 6 0 3.641020 -1.816061 0.636442 39 6 0 5.165678 -0.119996 0.072156 40 6 0 4.326421 -2.231849 -0.686906 41 6 0 5.628788 -1.424373 -0.603210 42 6 0 -3.680607 0.412658 1.815721 43 6 0 -8.031456 -0.533262 0.466933 44 6 0 -0.964349 -3.289430 -0.142231 45 6 0 1.374078 -2.829800 0.045108 46 6 0 0.064014 -2.423842 0.301880 47 6 0 1.322559 -0.894922 1.103572 48 6 0 0.689328 -4.693260 -0.951195 49 1 0 -12.879815 -0.695459 -2.249123 50 1 0 1.081742 3.199637 -2.524720 51 1 0 3.288591 5.244043 -0.593101 52 1 0 8.894130 -2.324840 2.128764 53 1 0 9.372387 -1.976366 -1.510469 54 1 0 -1.172761 -0.117214 1.909666 55 1 0 3.643460 -4.003908 -0.880763 56 1 0 -4.978070 1.750859 2.651521 57 1 0 -7.582143 -1.209057 -1.420922 58 1 0 -2.934116 -3.709995 -0.290281 59 1 0 -2.596402 -2.183621 0.504602 60 1 0 -2.759360 2.001153 2.948336 61 1 0 -10.793093 -0.088494 -0.774335 62 1 0 -10.205549 -0.391844 -2.430514 63 1 0 -0.754679 3.290259 2.243044 64 1 0 0.007136 2.121050 1.153850 65 1 0 -9.401574 -2.676951 -1.651412 66 1 0 -9.932489 -2.261041 -0.010835 67 1 0 -6.886311 0.434255 2.682160 68 1 0 -5.896081 -0.967493 2.261175 69 1 0 3.984182 0.588808 -1.623516 70 1 0 5.637370 1.243569 -1.525451 71 1 0 -6.776711 1.182797 0.260580 72 1 0 -5.937116 -0.323431 -0.128332 73 1 0 -3.241495 4.006320 1.742277 74 1 0 -1.412398 0.687738 -0.396996 75 1 0 -1.761202 2.202022 -1.248342 76 1 0 -3.086101 1.152674 -0.724828 77 1 0 -2.945720 4.124291 0.003617 78 1 0 -4.195613 3.028635 0.604291 79 1 0 3.957056 -2.487361 1.444872 80 1 0 5.948104 0.281543 0.720029 81 1 0 3.734709 -1.798961 -1.512521 82 1 0 6.082815 -1.276855 -1.587512 83 1 0 1.701616 -0.003502 1.580411 84 1 0 0.916523 -5.624652 -1.464964 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0808528 0.0210233 0.0179111 808 basis functions, 1584 primitive gaussians, 808 cartesian basis functions 200 alpha electrons 200 beta electrons nuclear repulsion energy 7637.8584469745 Hartrees. NAtoms= 84 NActive= 84 NUniq= 84 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) (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) (A) (A) (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= 9.98D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -3831.30206148 A.U. after 9 cycles Convg = 0.7216D-08 -V/T = 2.0071 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000247528 RMS 0.000041207 Step number 91 out of a maximum of 457 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.76D+00 RLast= 2.19D-02 DXMaxT set to 2.50D-01 Eigenvalues --- 0.00024 0.00192 0.00234 0.00261 0.00273 Eigenvalues --- 0.00281 0.00301 0.00393 0.00418 0.00474 Eigenvalues --- 0.00526 0.00629 0.00711 0.00803 0.00932 Eigenvalues --- 0.01181 0.01333 0.01441 0.01524 0.01715 Eigenvalues --- 0.01882 0.01912 0.02002 0.02141 0.02198 Eigenvalues --- 0.02231 0.02283 0.02389 0.02449 0.02536 Eigenvalues --- 0.02591 0.02670 0.02780 0.02803 0.02908 Eigenvalues --- 0.03014 0.03196 0.03245 0.03434 0.03618 Eigenvalues --- 0.03677 0.03919 0.04105 0.04217 0.04329 Eigenvalues --- 0.04463 0.04506 0.04525 0.04632 0.04886 Eigenvalues --- 0.05011 0.05065 0.05178 0.05301 0.05353 Eigenvalues --- 0.05368 0.05406 0.05437 0.05478 0.05488 Eigenvalues --- 0.05515 0.05557 0.05571 0.05606 0.05652 Eigenvalues --- 0.05761 0.05775 0.05796 0.05936 0.06082 Eigenvalues --- 0.06146 0.06524 0.06836 0.07043 0.07566 Eigenvalues --- 0.07609 0.08657 0.09181 0.09200 0.09753 Eigenvalues --- 0.09787 0.09924 0.10292 0.10910 0.11723 Eigenvalues --- 0.12200 0.12317 0.12827 0.12976 0.12989 Eigenvalues --- 0.13263 0.13565 0.13863 0.13922 0.14077 Eigenvalues --- 0.14295 0.14508 0.15160 0.15615 0.15741 Eigenvalues --- 0.15806 0.15853 0.15926 0.15962 0.15993 Eigenvalues --- 0.15999 0.16009 0.16028 0.16041 0.16049 Eigenvalues --- 0.16083 0.16102 0.16124 0.16178 0.16208 Eigenvalues --- 0.16499 0.16572 0.16676 0.17031 0.17469 Eigenvalues --- 0.17569 0.18175 0.18366 0.18738 0.19533 Eigenvalues --- 0.20112 0.20460 0.21073 0.21191 0.21454 Eigenvalues --- 0.21837 0.21923 0.21996 0.22113 0.22330 Eigenvalues --- 0.22498 0.22741 0.22906 0.23377 0.23607 Eigenvalues --- 0.24252 0.24751 0.24873 0.24914 0.24989 Eigenvalues --- 0.25174 0.25315 0.25392 0.25588 0.25850 Eigenvalues --- 0.26029 0.26287 0.26366 0.26719 0.26955 Eigenvalues --- 0.27136 0.27567 0.27706 0.27960 0.28100 Eigenvalues --- 0.28389 0.29069 0.30157 0.30555 0.31759 Eigenvalues --- 0.33878 0.33957 0.34080 0.34159 0.34168 Eigenvalues --- 0.34213 0.34245 0.34281 0.34316 0.34344 Eigenvalues --- 0.34442 0.34459 0.34491 0.34510 0.34546 Eigenvalues --- 0.34583 0.34611 0.34641 0.34674 0.34878 Eigenvalues --- 0.34936 0.35229 0.35966 0.36707 0.37291 Eigenvalues --- 0.38255 0.38785 0.39911 0.40284 0.41715 Eigenvalues --- 0.41854 0.43440 0.44073 0.44328 0.45420 Eigenvalues --- 0.46994 0.47723 0.48183 0.48971 0.50035 Eigenvalues --- 0.50623 0.51156 0.51622 0.51712 0.52972 Eigenvalues --- 0.53308 0.53455 0.54238 0.55623 0.56053 Eigenvalues --- 0.56581 0.59496 0.60984 0.61121 0.61985 Eigenvalues --- 0.63835 0.65172 0.66989 0.68935 0.70637 Eigenvalues --- 0.74431 0.76539 0.76823 0.77271 0.79068 Eigenvalues --- 0.79463 0.85964 0.91525 0.93407 0.94142 Eigenvalues --- 0.94538 0.97577 0.98916 0.99537 1.00474 Eigenvalues --- 1.00914 1.01848 1.04551 1.12656 2.63355 Eigenvalues --- 13.136011000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.345 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.36023 0.33297 -1.03593 -0.22158 0.68065 DIIS coeff's: 0.32757 -0.88073 0.24570 0.53871 -0.28793 DIIS coeff's: -0.30697 0.14605 0.14564 -0.08900 -0.07414 DIIS coeff's: 0.08232 0.08063 -0.02560 0.00446 -0.01329 DIIS coeff's: -0.00545 -0.01958 0.02354 -0.00827 Cosine: 0.640 > 0.500 Length: 0.932 GDIIS step was calculated using 24 of the last 39 vectors. Iteration 1 RMS(Cart)= 0.00543801 RMS(Int)= 0.00000531 Iteration 2 RMS(Cart)= 0.00002857 RMS(Int)= 0.00000190 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000190 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.49008 -0.00000 -0.00002 -0.00001 -0.00003 3.49005 R2 2.55050 0.00000 0.00002 -0.00001 0.00001 2.55051 R3 3.13561 -0.00003 0.00021 -0.00003 0.00017 3.13579 R4 2.97236 0.00003 -0.00001 -0.00003 -0.00004 2.97232 R5 3.02497 -0.00004 0.00018 -0.00006 0.00012 3.02509 R6 2.80740 -0.00001 -0.00001 0.00002 0.00001 2.80741 R7 3.12014 0.00005 0.00005 0.00006 0.00012 3.12025 R8 3.00058 0.00007 0.00007 0.00002 0.00009 3.00067 R9 3.00354 0.00010 -0.00005 0.00004 -0.00001 3.00353 R10 2.81500 -0.00004 -0.00006 -0.00004 -0.00011 2.81490 R11 3.03487 0.00000 -0.00008 -0.00003 -0.00011 3.03476 R12 3.03831 -0.00003 0.00007 -0.00005 0.00002 3.03833 R13 3.04538 0.00001 0.00016 -0.00001 0.00015 3.04553 R14 2.79940 0.00000 0.00001 -0.00000 0.00001 2.79941 R15 2.76303 -0.00000 0.00014 0.00001 0.00015 2.76318 R16 2.73947 0.00004 -0.00021 -0.00003 -0.00023 2.73924 R17 2.71961 0.00004 -0.00002 0.00005 0.00003 2.71964 R18 1.86838 -0.00000 -0.00004 -0.00002 -0.00006 1.86833 R19 1.87170 -0.00006 -0.00007 -0.00004 -0.00011 1.87159 R20 1.83632 -0.00001 0.00001 -0.00002 -0.00000 1.83632 R21 1.83669 -0.00001 0.00001 -0.00001 -0.00000 1.83668 R22 2.65362 -0.00000 -0.00007 0.00005 -0.00002 2.65360 R23 1.86494 0.00002 0.00005 -0.00001 0.00003 1.86498 R24 2.62379 0.00001 0.00005 -0.00004 0.00001 2.62380 R25 1.86567 0.00000 -0.00006 0.00002 -0.00003 1.86564 R26 2.66930 0.00008 -0.00015 0.00008 -0.00007 2.66923 R27 2.72656 -0.00000 -0.00006 -0.00009 -0.00015 2.72641 R28 2.33115 0.00000 0.00007 -0.00002 0.00005 2.33120 R29 2.31780 -0.00002 -0.00001 -0.00001 -0.00002 2.31778 R30 2.75887 0.00000 -0.00001 0.00000 -0.00001 2.75887 R31 2.56331 -0.00005 -0.00007 -0.00004 -0.00011 2.56320 R32 1.90858 0.00000 0.00001 0.00000 0.00001 1.90859 R33 2.75262 0.00000 -0.00000 0.00002 0.00001 2.75264 R34 2.58196 0.00001 0.00001 -0.00001 0.00000 2.58196 R35 1.90874 0.00000 0.00000 -0.00001 -0.00000 1.90874 R36 2.53579 -0.00006 -0.00004 -0.00003 -0.00007 2.53572 R37 1.90725 0.00000 0.00002 -0.00000 0.00001 1.90727 R38 1.92419 0.00001 0.00003 -0.00001 0.00002 1.92421 R39 2.77153 -0.00004 -0.00002 0.00007 0.00006 2.77159 R40 2.61216 -0.00001 -0.00005 0.00004 -0.00001 2.61215 R41 2.60293 -0.00001 -0.00003 0.00001 -0.00002 2.60292 R42 2.61288 0.00005 0.00001 0.00003 0.00004 2.61293 R43 2.48387 0.00003 0.00003 -0.00000 0.00003 2.48390 R44 2.55722 0.00003 0.00001 0.00004 0.00005 2.55727 R45 2.52294 -0.00003 0.00002 -0.00005 -0.00003 2.52291 R46 2.54239 -0.00001 -0.00001 0.00001 0.00001 2.54240 R47 2.53411 0.00001 -0.00000 0.00002 0.00002 2.53413 R48 2.97733 -0.00001 -0.00016 0.00004 -0.00012 2.97721 R49 2.91410 -0.00002 -0.00008 -0.00004 -0.00012 2.91398 R50 2.90952 -0.00000 0.00003 -0.00005 -0.00001 2.90951 R51 2.90976 0.00000 0.00005 -0.00005 0.00001 2.90977 R52 2.91239 0.00002 -0.00002 0.00003 0.00001 2.91240 R53 2.07697 0.00000 0.00005 -0.00004 0.00002 2.07698 R54 2.89871 -0.00000 0.00001 -0.00001 -0.00001 2.89870 R55 2.06438 0.00000 0.00000 -0.00000 -0.00000 2.06438 R56 2.06797 0.00000 -0.00001 0.00001 0.00000 2.06797 R57 2.06535 0.00000 0.00001 0.00002 0.00003 2.06537 R58 2.05599 0.00000 -0.00002 -0.00001 -0.00003 2.05597 R59 2.06920 -0.00000 -0.00000 -0.00002 -0.00002 2.06918 R60 2.06523 0.00000 0.00000 0.00002 0.00002 2.06525 R61 2.90168 -0.00001 0.00001 -0.00002 -0.00001 2.90167 R62 2.06236 0.00000 0.00001 -0.00001 0.00000 2.06237 R63 2.06680 -0.00000 0.00002 0.00000 0.00002 2.06682 R64 2.87763 0.00002 0.00002 0.00005 0.00007 2.87770 R65 2.06522 -0.00000 0.00005 -0.00002 0.00003 2.06525 R66 2.06872 -0.00000 -0.00001 0.00001 -0.00000 2.06872 R67 2.88759 0.00001 0.00002 0.00001 0.00003 2.88761 R68 2.07581 0.00000 -0.00000 0.00000 -0.00000 2.07580 R69 2.06941 0.00000 -0.00002 0.00001 -0.00001 2.06940 R70 2.06839 -0.00000 -0.00002 0.00001 -0.00001 2.06839 R71 2.06608 0.00000 0.00003 0.00001 0.00004 2.06612 R72 2.06842 -0.00000 -0.00000 -0.00000 -0.00001 2.06841 R73 2.07489 -0.00000 0.00001 -0.00000 0.00001 2.07490 R74 2.06585 -0.00000 0.00001 -0.00001 -0.00000 2.06585 R75 2.06987 -0.00000 -0.00001 -0.00002 -0.00002 2.06984 R76 2.92383 -0.00002 0.00012 0.00005 0.00018 2.92401 R77 2.07361 -0.00000 -0.00003 -0.00000 -0.00003 2.07358 R78 2.91042 -0.00000 0.00004 -0.00008 -0.00004 2.91038 R79 2.06419 0.00001 -0.00002 0.00003 0.00002 2.06420 R80 2.90009 -0.00006 0.00005 -0.00009 -0.00004 2.90005 R81 2.08655 0.00000 -0.00003 0.00003 0.00001 2.08656 R82 2.06729 -0.00000 0.00000 -0.00002 -0.00002 2.06727 R83 2.67515 0.00002 0.00001 0.00001 0.00002 2.67518 R84 2.63683 -0.00003 -0.00002 -0.00000 -0.00002 2.63681 R85 2.04028 0.00000 -0.00002 0.00003 0.00000 2.04029 R86 2.05543 0.00000 0.00001 -0.00000 0.00001 2.05544 A1 1.68315 -0.00000 -0.00001 -0.00002 -0.00003 1.68312 A2 1.84317 0.00018 -0.00009 0.00017 0.00008 1.84324 A3 1.80150 -0.00004 0.00014 0.00009 0.00022 1.80172 A4 1.90954 -0.00003 -0.00002 -0.00008 -0.00010 1.90944 A5 1.83757 0.00002 -0.00029 -0.00012 -0.00041 1.83716 A6 2.01263 -0.00010 0.00032 0.00008 0.00041 2.01303 A7 2.03863 -0.00000 -0.00008 -0.00011 -0.00019 2.03844 A8 1.81679 0.00019 0.00004 -0.00023 -0.00019 1.81660 A9 1.81143 -0.00014 -0.00016 0.00015 -0.00001 1.81142 A10 1.90945 0.00003 0.00016 -0.00002 0.00014 1.90959 A11 1.79336 -0.00007 -0.00013 -0.00008 -0.00021 1.79315 A12 2.03059 -0.00002 -0.00001 0.00006 0.00005 2.03064 A13 2.07388 0.00002 0.00009 0.00008 0.00017 2.07405 A14 1.76890 0.00001 -0.00014 0.00003 -0.00011 1.76879 A15 1.76702 0.00000 -0.00011 -0.00004 -0.00015 1.76688 A16 2.04078 -0.00001 0.00023 0.00002 0.00025 2.04103 A17 1.81032 -0.00001 0.00032 0.00001 0.00033 1.81065 A18 2.01862 0.00000 -0.00019 -0.00002 -0.00020 2.01842 A19 2.01962 0.00000 -0.00010 -0.00000 -0.00010 2.01951 A20 1.96894 -0.00025 -0.00012 0.00006 -0.00006 1.96888 A21 2.22821 0.00023 0.00004 0.00015 0.00019 2.22840 A22 2.09088 0.00016 0.00006 0.00002 0.00008 2.09096 A23 2.07778 -0.00002 0.00002 0.00003 0.00005 2.07783 A24 1.89279 -0.00000 -0.00014 0.00014 -0.00000 1.89279 A25 1.89370 0.00000 0.00015 -0.00011 0.00004 1.89374 A26 1.92375 0.00001 -0.00018 -0.00002 -0.00020 1.92355 A27 1.93172 0.00000 -0.00000 -0.00000 -0.00000 1.93171 A28 1.93427 0.00001 0.00015 -0.00009 0.00005 1.93433 A29 1.84475 0.00001 0.00010 -0.00015 -0.00005 1.84470 A30 1.93256 -0.00002 0.00015 -0.00002 0.00012 1.93267 A31 2.14016 0.00001 0.00007 -0.00005 0.00002 2.14019 A32 2.07109 -0.00000 -0.00005 0.00003 -0.00002 2.07106 A33 2.07045 -0.00000 0.00001 0.00000 0.00001 2.07046 A34 2.13013 -0.00000 0.00001 -0.00001 0.00000 2.13013 A35 2.07304 -0.00000 -0.00001 -0.00000 -0.00001 2.07303 A36 2.07587 -0.00000 -0.00001 -0.00002 -0.00003 2.07584 A37 2.05441 -0.00001 -0.00002 -0.00002 -0.00002 2.05439 A38 2.13762 0.00001 -0.00006 -0.00000 -0.00005 2.13757 A39 2.09023 -0.00001 -0.00000 0.00002 0.00003 2.09027 A40 2.22105 -0.00017 -0.00034 -0.00003 -0.00036 2.22068 A41 2.20489 0.00015 0.00042 0.00003 0.00046 2.20535 A42 1.85254 0.00002 0.00003 -0.00001 0.00001 1.85256 A43 1.82805 0.00002 -0.00001 0.00003 0.00002 1.82807 A44 2.07517 0.00001 0.00001 0.00000 0.00002 2.07518 A45 1.94701 -0.00000 -0.00008 0.00005 -0.00003 1.94698 A46 1.82120 -0.00001 -0.00018 -0.00002 -0.00020 1.82100 A47 1.96233 0.00002 -0.00008 0.00003 -0.00005 1.96228 A48 1.91637 -0.00002 0.00018 -0.00005 0.00014 1.91650 A49 1.92254 0.00001 -0.00000 -0.00000 -0.00000 1.92254 A50 1.91953 -0.00000 0.00000 0.00002 0.00002 1.91955 A51 1.91969 -0.00000 0.00007 0.00002 0.00008 1.91977 A52 1.98202 0.00001 -0.00012 -0.00002 -0.00014 1.98189 A53 1.91620 0.00002 0.00001 0.00010 0.00011 1.91631 A54 1.83642 0.00000 0.00020 -0.00010 0.00010 1.83652 A55 1.96641 -0.00002 0.00006 -0.00003 0.00003 1.96644 A56 1.86266 0.00000 -0.00003 -0.00000 -0.00003 1.86263 A57 1.89265 -0.00001 -0.00012 0.00004 -0.00008 1.89258 A58 1.89882 0.00000 -0.00000 -0.00000 -0.00001 1.89882 A59 1.91701 -0.00000 0.00005 0.00001 0.00006 1.91707 A60 1.91294 -0.00000 0.00000 -0.00005 -0.00004 1.91290 A61 1.90314 0.00000 -0.00001 0.00002 0.00001 1.90315 A62 1.92469 -0.00000 -0.00006 -0.00000 -0.00006 1.92463 A63 1.90720 0.00000 0.00001 0.00002 0.00004 1.90724 A64 1.94544 0.00005 0.00009 -0.00003 0.00006 1.94549 A65 1.82807 -0.00003 -0.00006 -0.00002 -0.00009 1.82799 A66 1.91064 -0.00000 -0.00015 0.00011 -0.00004 1.91060 A67 1.93818 -0.00006 -0.00008 0.00001 -0.00006 1.93812 A68 1.94338 0.00004 0.00015 -0.00002 0.00012 1.94350 A69 1.89409 0.00000 0.00004 -0.00004 -0.00000 1.89409 A70 1.95777 -0.00000 -0.00005 0.00003 -0.00002 1.95775 A71 1.88868 -0.00000 0.00006 -0.00007 -0.00001 1.88866 A72 1.88060 0.00000 -0.00003 0.00005 0.00002 1.88063 A73 1.93021 0.00000 -0.00002 -0.00002 -0.00004 1.93016 A74 1.91385 0.00000 0.00004 0.00003 0.00007 1.91392 A75 1.89086 -0.00000 -0.00000 -0.00002 -0.00002 1.89084 A76 1.97117 -0.00001 0.00013 -0.00008 0.00005 1.97123 A77 1.89703 -0.00000 -0.00003 -0.00003 -0.00006 1.89697 A78 1.88606 0.00000 0.00001 0.00005 0.00006 1.88612 A79 1.90726 0.00001 -0.00013 0.00007 -0.00006 1.90720 A80 1.91629 0.00000 -0.00003 0.00003 -0.00000 1.91629 A81 1.88396 -0.00000 0.00005 -0.00004 0.00001 1.88397 A82 1.88445 -0.00015 -0.00048 -0.00001 -0.00049 1.88396 A83 1.91388 0.00011 0.00007 0.00003 0.00010 1.91398 A84 1.89051 -0.00002 0.00034 0.00000 0.00034 1.89085 A85 1.95918 0.00008 0.00004 -0.00004 -0.00000 1.95918 A86 1.91240 -0.00001 0.00003 0.00006 0.00009 1.91249 A87 1.90222 -0.00001 0.00001 -0.00004 -0.00003 1.90219 A88 1.93101 0.00001 -0.00009 0.00006 -0.00003 1.93098 A89 1.90715 0.00000 -0.00005 0.00004 -0.00000 1.90715 A90 1.91635 0.00000 0.00004 -0.00001 0.00003 1.91638 A91 1.87960 -0.00000 -0.00004 -0.00006 -0.00010 1.87950 A92 1.95374 -0.00000 0.00009 -0.00003 0.00007 1.95380 A93 1.87431 -0.00000 0.00005 -0.00001 0.00004 1.87435 A94 1.94487 0.00000 -0.00010 0.00001 -0.00009 1.94478 A95 1.92655 -0.00000 -0.00001 -0.00002 -0.00003 1.92652 A96 1.93870 0.00000 0.00003 0.00000 0.00004 1.93873 A97 1.88782 0.00000 0.00006 0.00005 0.00010 1.88793 A98 1.87986 -0.00000 -0.00002 -0.00004 -0.00006 1.87980 A99 1.88387 -0.00000 0.00004 -0.00000 0.00004 1.88391 A100 1.94894 0.00000 0.00009 -0.00004 0.00005 1.94899 A101 1.92942 -0.00000 -0.00003 -0.00004 -0.00007 1.92935 A102 1.93552 -0.00000 -0.00004 0.00002 -0.00002 1.93550 A103 1.87701 0.00000 -0.00003 0.00000 -0.00003 1.87699 A104 1.89048 0.00000 0.00004 -0.00000 0.00004 1.89052 A105 1.87997 0.00000 -0.00003 0.00007 0.00004 1.88001 A106 1.87998 0.00013 0.00019 0.00005 0.00025 1.88022 A107 1.86220 0.00001 0.00017 0.00006 0.00022 1.86242 A108 1.93083 -0.00004 -0.00013 -0.00000 -0.00013 1.93070 A109 1.97653 -0.00014 -0.00027 -0.00020 -0.00047 1.97606 A110 1.89830 0.00001 -0.00005 0.00006 0.00000 1.89830 A111 1.91575 0.00003 0.00009 0.00003 0.00013 1.91588 A112 1.93555 -0.00003 -0.00006 0.00009 0.00004 1.93559 A113 1.84332 -0.00001 0.00001 0.00000 0.00000 1.84332 A114 1.88385 0.00004 -0.00004 -0.00005 -0.00009 1.88376 A115 1.95895 0.00009 0.00025 0.00010 0.00035 1.95931 A116 1.90550 -0.00005 -0.00013 -0.00010 -0.00023 1.90527 A117 1.93482 -0.00005 -0.00004 -0.00004 -0.00008 1.93473 A118 2.01770 0.00000 -0.00015 0.00003 -0.00011 2.01758 A119 1.97292 -0.00001 0.00010 -0.00003 0.00007 1.97300 A120 1.96057 -0.00000 -0.00004 -0.00003 -0.00006 1.96050 A121 1.75981 -0.00000 0.00026 0.00003 0.00028 1.76010 A122 1.87212 -0.00001 -0.00004 -0.00003 -0.00007 1.87206 A123 1.86427 0.00002 -0.00010 0.00002 -0.00009 1.86418 A124 1.92658 -0.00002 0.00000 -0.00010 -0.00009 1.92649 A125 1.88671 -0.00002 0.00000 0.00003 0.00003 1.88675 A126 1.91615 0.00001 -0.00001 0.00001 -0.00001 1.91615 A127 1.78683 0.00005 -0.00001 0.00002 0.00000 1.78683 A128 1.98794 -0.00001 0.00006 -0.00001 0.00006 1.98799 A129 1.95421 -0.00001 -0.00004 0.00004 0.00001 1.95422 A130 2.12338 -0.00001 -0.00004 0.00000 -0.00004 2.12334 A131 2.12558 0.00002 0.00004 -0.00005 -0.00001 2.12557 A132 2.03422 -0.00001 0.00001 0.00004 0.00005 2.03427 A133 2.13840 0.00000 0.00001 0.00001 0.00002 2.13842 A134 2.12823 0.00001 -0.00001 0.00001 0.00000 2.12823 A135 2.01652 -0.00002 -0.00000 -0.00002 -0.00002 2.01650 A136 2.07578 -0.00004 -0.00000 -0.00007 -0.00007 2.07570 A137 2.14590 0.00004 0.00001 0.00006 0.00007 2.14597 A138 2.06151 -0.00000 -0.00001 0.00001 0.00000 2.06151 A139 2.23908 -0.00005 -0.00011 0.00001 -0.00010 2.23898 A140 1.83989 0.00003 0.00001 0.00002 0.00003 1.83992 A141 2.20416 0.00003 0.00010 -0.00003 0.00007 2.20423 A142 2.32103 0.00005 0.00005 0.00003 0.00009 2.32112 A143 1.92860 -0.00003 -0.00001 -0.00003 -0.00004 1.92857 A144 2.03355 -0.00002 -0.00005 -0.00000 -0.00005 2.03349 A145 1.97556 -0.00003 -0.00002 -0.00001 -0.00003 1.97553 A146 2.11356 0.00002 0.00002 0.00002 0.00004 2.11360 A147 2.19401 0.00002 0.00000 -0.00002 -0.00001 2.19399 A148 2.24495 -0.00001 0.00002 -0.00003 -0.00001 2.24494 A149 2.01900 0.00001 -0.00003 0.00003 0.00000 2.01900 A150 2.01923 0.00000 0.00001 -0.00000 0.00001 2.01924 D1 3.04734 0.00001 0.00154 0.00134 0.00287 3.05021 D2 0.96543 0.00000 0.00152 0.00131 0.00283 0.96826 D3 -1.13010 0.00000 0.00147 0.00131 0.00277 -1.12733 D4 -3.08698 0.00012 0.00014 -0.00024 -0.00010 -3.08708 D5 1.27129 0.00005 0.00044 -0.00020 0.00024 1.27152 D6 -0.91075 0.00010 0.00046 -0.00008 0.00038 -0.91037 D7 -0.43241 0.00003 0.00495 0.00162 0.00656 -0.42585 D8 1.46670 0.00006 0.00495 0.00173 0.00668 1.47338 D9 -2.54281 0.00000 0.00484 0.00154 0.00639 -2.53642 D10 -0.89617 0.00009 -0.00140 0.00023 -0.00117 -0.89734 D11 -2.82524 -0.00010 -0.00124 0.00005 -0.00119 -2.82643 D12 1.19951 0.00002 -0.00137 0.00013 -0.00124 1.19827 D13 -3.13809 -0.00004 0.00001 -0.00030 -0.00029 -3.13838 D14 1.27385 0.00002 0.00019 -0.00019 0.00001 1.27386 D15 -0.95649 0.00007 0.00011 -0.00037 -0.00027 -0.95676 D16 2.07102 0.00022 -0.00177 -0.00064 -0.00241 2.06862 D17 -2.32748 0.00011 -0.00198 -0.00058 -0.00255 -2.33003 D18 -0.03096 0.00005 -0.00199 -0.00049 -0.00247 -0.03343 D19 -0.84105 0.00006 0.00012 0.00021 0.00033 -0.84072 D20 -2.72980 -0.00008 0.00018 0.00044 0.00061 -2.72919 D21 1.28304 0.00000 0.00025 0.00036 0.00060 1.28364 D22 -3.13520 0.00001 0.00151 0.00024 0.00175 -3.13344 D23 -1.27371 0.00000 0.00178 0.00025 0.00203 -1.27168 D24 0.93704 0.00001 0.00171 0.00023 0.00194 0.93898 D25 -1.80738 0.00003 -0.00335 -0.00013 -0.00348 -1.81086 D26 2.64848 0.00002 -0.00328 -0.00010 -0.00338 2.64509 D27 0.41804 0.00002 -0.00328 -0.00009 -0.00338 0.41467 D28 2.79751 0.00000 0.00028 0.00025 0.00052 2.79804 D29 -1.65692 0.00001 0.00018 0.00027 0.00045 -1.65647 D30 0.57289 0.00001 0.00013 0.00026 0.00038 0.57328 D31 -2.07767 -0.00012 -0.00020 -0.00020 -0.00040 -2.07807 D32 2.10819 -0.00005 -0.00011 -0.00019 -0.00030 2.10789 D33 0.08017 -0.00004 -0.00005 -0.00018 -0.00023 0.07994 D34 -2.76799 -0.00011 -0.00462 -0.00128 -0.00590 -2.77389 D35 -0.62840 -0.00003 -0.00483 -0.00132 -0.00615 -0.63455 D36 1.44560 0.00000 -0.00457 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0.00130 0.72696 D55 1.80335 0.00000 0.00035 0.00058 0.00094 1.80428 D56 -0.31624 -0.00000 0.00045 0.00056 0.00101 -0.31522 D57 -2.35651 0.00000 0.00040 0.00060 0.00100 -2.35551 D58 0.01661 0.00000 -0.00016 0.00012 -0.00004 0.01658 D59 -3.12185 0.00000 -0.00005 0.00012 0.00008 -3.12178 D60 3.09880 -0.00000 0.00050 -0.00024 0.00026 3.09906 D61 -0.03966 -0.00001 0.00061 -0.00024 0.00037 -0.03929 D62 1.45960 -0.00002 -0.00027 -0.00069 -0.00096 1.45865 D63 -2.68955 -0.00002 -0.00029 -0.00074 -0.00103 -2.69058 D64 -0.64850 -0.00002 -0.00028 -0.00077 -0.00105 -0.64955 D65 -1.58305 -0.00000 -0.00012 -0.00037 -0.00049 -1.58354 D66 0.55098 -0.00000 -0.00014 -0.00042 -0.00056 0.55042 D67 2.59203 -0.00000 -0.00013 -0.00045 -0.00058 2.59145 D68 0.04290 0.00001 0.00012 0.00040 0.00052 0.04342 D69 -3.08987 0.00002 0.00047 0.00006 0.00053 -3.08934 D70 3.08540 -0.00000 -0.00003 0.00008 0.00006 3.08545 D71 -0.04737 0.00000 0.00032 -0.00026 0.00006 -0.04731 D72 0.03526 -0.00001 0.00077 -0.00004 0.00073 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-0.00404 -0.00000 0.00007 -0.00003 0.00004 -0.00400 D92 0.01270 0.00001 -0.00018 0.00018 0.00000 0.01270 D93 -3.14034 0.00000 -0.00016 0.00010 -0.00006 -3.14041 D94 3.13353 0.00000 -0.00055 -0.00003 -0.00058 3.13295 D95 -0.00653 0.00000 -0.00027 -0.00012 -0.00039 -0.00692 D96 0.00317 -0.00001 -0.00002 0.00004 0.00002 0.00318 D97 -3.13781 0.00001 0.00016 0.00001 0.00017 -3.13764 D98 -3.13519 -0.00000 0.00009 -0.00004 0.00005 -3.13514 D99 -0.00617 -0.00001 -0.00020 0.00005 -0.00016 -0.00633 D100 0.00312 0.00001 0.00025 0.00001 0.00026 0.00338 D101 -3.13909 -0.00001 0.00007 0.00004 0.00011 -3.13899 D102 -0.71235 -0.00002 -0.00201 -0.00058 -0.00259 -0.71494 D103 -2.90484 -0.00004 -0.00198 -0.00067 -0.00265 -2.90749 D104 1.30299 -0.00001 -0.00185 -0.00070 -0.00256 1.30044 D105 1.37092 -0.00000 -0.00217 -0.00057 -0.00274 1.36818 D106 -0.82157 -0.00002 -0.00213 -0.00067 -0.00281 -0.82437 D107 -2.89692 0.00000 -0.00201 -0.00070 -0.00271 -2.89963 D108 -2.76899 -0.00000 -0.00200 -0.00057 -0.00257 -2.77156 D109 1.32171 -0.00002 -0.00197 -0.00067 -0.00264 1.31907 D110 -0.75364 0.00000 -0.00184 -0.00070 -0.00254 -0.75618 D111 -2.91489 0.00007 -0.00021 0.00011 -0.00010 -2.91499 D112 -0.88371 0.00002 -0.00028 0.00007 -0.00021 -0.88392 D113 1.22914 0.00001 -0.00019 0.00001 -0.00018 1.22897 D114 1.25830 0.00004 -0.00001 0.00009 0.00008 1.25837 D115 -2.99371 -0.00001 -0.00009 0.00005 -0.00004 -2.99374 D116 -0.88086 -0.00002 0.00001 -0.00001 0.00000 -0.88085 D117 -0.86042 0.00004 -0.00010 0.00006 -0.00004 -0.86046 D118 1.17075 -0.00001 -0.00017 0.00002 -0.00015 1.17060 D119 -2.99958 -0.00002 -0.00007 -0.00004 -0.00011 -2.99969 D120 -0.93796 -0.00001 0.00063 -0.00016 0.00047 -0.93749 D121 -3.03598 -0.00001 0.00063 -0.00021 0.00042 -3.03556 D122 1.15819 -0.00001 0.00056 -0.00020 0.00036 1.15855 D123 1.08519 0.00000 0.00036 -0.00017 0.00019 1.08539 D124 -1.01283 0.00000 0.00036 -0.00022 0.00014 -1.01269 D125 -3.10185 0.00000 0.00029 -0.00021 0.00008 -3.10177 D126 -3.07937 0.00000 0.00040 -0.00013 0.00027 -3.07909 D127 1.10580 0.00000 0.00040 -0.00018 0.00022 1.10602 D128 -0.98322 0.00000 0.00033 -0.00017 0.00016 -0.98306 D129 0.99961 -0.00001 -0.00016 -0.00011 -0.00026 0.99935 D130 3.08861 -0.00001 -0.00016 -0.00016 -0.00032 3.08830 D131 -1.11061 -0.00001 -0.00024 -0.00008 -0.00033 -1.11093 D132 -0.99488 0.00001 -0.00005 -0.00007 -0.00012 -0.99499 D133 1.09412 0.00001 -0.00004 -0.00012 -0.00017 1.09396 D134 -3.10510 0.00001 -0.00013 -0.00005 -0.00018 -3.10528 D135 -3.11530 0.00000 -0.00009 -0.00009 -0.00018 -3.11548 D136 -1.02630 0.00000 -0.00009 -0.00015 -0.00023 -1.02654 D137 1.05766 0.00000 -0.00017 -0.00007 -0.00024 1.05742 D138 -0.69186 0.00000 -0.00006 -0.00011 -0.00017 -0.69204 D139 2.44660 0.00000 -0.00017 -0.00011 -0.00029 2.44631 D140 1.53582 0.00001 -0.00017 -0.00008 -0.00024 1.53558 D141 -1.60890 0.00002 -0.00028 -0.00008 -0.00036 -1.60926 D142 -2.68958 -0.00000 -0.00024 -0.00007 -0.00032 -2.68990 D143 0.44888 -0.00000 -0.00036 -0.00007 -0.00043 0.44845 D144 3.08589 -0.00000 0.00049 -0.00013 0.00036 3.08625 D145 0.97564 -0.00000 0.00047 -0.00005 0.00042 0.97606 D146 -1.10850 0.00000 0.00046 -0.00003 0.00042 -1.10808 D147 -1.10675 0.00000 0.00055 -0.00012 0.00043 -1.10632 D148 3.06619 0.00000 0.00052 -0.00003 0.00049 3.06668 D149 0.98204 0.00000 0.00051 -0.00001 0.00050 0.98254 D150 0.98739 0.00000 0.00053 -0.00008 0.00045 0.98784 D151 -1.12285 0.00000 0.00050 0.00001 0.00051 -1.12234 D152 3.07619 0.00000 0.00049 0.00003 0.00051 3.07670 D153 -2.99354 0.00000 0.00006 -0.00006 -0.00000 -2.99355 D154 -0.92695 0.00000 -0.00008 -0.00007 -0.00015 -0.92710 D155 1.12452 0.00000 -0.00002 -0.00007 -0.00009 1.12443 D156 -0.87975 -0.00000 0.00002 -0.00010 -0.00008 -0.87984 D157 1.18684 -0.00000 -0.00012 -0.00011 -0.00023 1.18661 D158 -3.04488 0.00000 -0.00006 -0.00010 -0.00016 -3.04504 D159 1.18346 0.00000 -0.00002 -0.00009 -0.00011 1.18335 D160 -3.03313 -0.00000 -0.00015 -0.00010 -0.00025 -3.03339 D161 -0.98166 0.00000 -0.00010 -0.00009 -0.00019 -0.98185 D162 1.03511 0.00012 0.00093 0.00044 0.00137 1.03649 D163 3.09226 0.00014 0.00107 0.00057 0.00163 3.09389 D164 -1.03841 0.00011 0.00110 0.00051 0.00160 -1.03681 D165 -1.07649 0.00003 0.00114 0.00043 0.00158 -1.07491 D166 0.98066 0.00005 0.00128 0.00056 0.00184 0.98250 D167 3.13318 0.00002 0.00130 0.00050 0.00181 3.13498 D168 3.09068 -0.00000 0.00108 0.00047 0.00155 3.09223 D169 -1.13536 0.00003 0.00121 0.00060 0.00181 -1.13355 D170 1.01716 -0.00001 0.00124 0.00054 0.00178 1.01894 D171 0.63509 0.00000 0.00129 -0.00036 0.00094 0.63603 D172 -2.51526 -0.00000 0.00095 -0.00002 0.00093 -2.51433 D173 -1.44819 -0.00000 0.00143 -0.00041 0.00102 -1.44717 D174 1.68463 -0.00001 0.00109 -0.00007 0.00102 1.68565 D175 2.77862 0.00000 0.00135 -0.00034 0.00100 2.77962 D176 -0.37174 -0.00000 0.00100 -0.00000 0.00100 -0.37074 D177 2.68397 -0.00002 -0.00114 -0.00046 -0.00161 2.68236 D178 0.55038 -0.00002 -0.00136 -0.00047 -0.00183 0.54855 D179 -1.39714 -0.00003 -0.00134 -0.00049 -0.00183 -1.39897 D180 -1.53393 0.00006 -0.00095 -0.00048 -0.00143 -1.53536 D181 2.61567 0.00007 -0.00116 -0.00049 -0.00165 2.61402 D182 0.66815 0.00006 -0.00114 -0.00051 -0.00165 0.66650 D183 0.59118 -0.00000 -0.00114 -0.00051 -0.00165 0.58953 D184 -1.54240 0.00001 -0.00135 -0.00052 -0.00188 -1.54428 D185 2.79327 -0.00001 -0.00133 -0.00055 -0.00188 2.79139 D186 -1.49189 -0.00001 0.00035 0.00032 0.00067 -1.49122 D187 0.51332 -0.00002 0.00035 0.00032 0.00067 0.51399 D188 2.62649 -0.00000 0.00032 0.00038 0.00071 2.62719 D189 2.68015 -0.00002 0.00027 0.00014 0.00042 2.68057 D190 -1.59782 -0.00003 0.00027 0.00015 0.00042 -1.59740 D191 0.51534 -0.00001 0.00024 0.00021 0.00046 0.51580 D192 0.54418 0.00001 0.00029 0.00024 0.00052 0.54470 D193 2.54939 -0.00000 0.00028 0.00024 0.00052 2.54991 D194 -1.62063 0.00002 0.00026 0.00030 0.00056 -1.62007 D195 -0.75880 0.00000 0.00056 -0.00005 0.00051 -0.75829 D196 -2.79291 0.00002 0.00056 0.00004 0.00060 -2.79231 D197 1.35404 -0.00000 0.00052 0.00001 0.00053 1.35457 D198 1.40579 0.00000 0.00059 0.00000 0.00060 1.40638 D199 -0.62832 0.00002 0.00060 0.00009 0.00069 -0.62763 D200 -2.76455 -0.00000 0.00055 0.00006 0.00061 -2.76394 D201 -2.92384 -0.00000 0.00062 -0.00001 0.00061 -2.92323 D202 1.32523 0.00001 0.00062 0.00008 0.00070 1.32593 D203 -0.81100 -0.00001 0.00058 0.00005 0.00063 -0.81037 D204 0.00331 -0.00000 0.00014 0.00014 0.00028 0.00359 D205 -3.13626 0.00000 0.00059 0.00007 0.00066 -3.13560 D206 -3.13988 -0.00000 -0.00015 0.00023 0.00008 -3.13980 D207 0.00374 0.00000 0.00030 0.00017 0.00046 0.00420 D208 -0.00564 0.00000 0.00006 -0.00012 -0.00006 -0.00570 D209 3.13437 -0.00000 -0.00029 -0.00007 -0.00036 3.13401 D210 -3.13700 0.00001 0.00030 -0.00019 0.00011 -3.13689 D211 0.00301 0.00000 -0.00005 -0.00013 -0.00019 0.00282 Item Value Threshold Converged? Maximum Force 0.000248 0.002500 YES RMS Force 0.000041 0.001667 YES Maximum Displacement 0.024699 0.010000 NO RMS Displacement 0.005439 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H36N7O16P3S)] Deg. of freedom 246 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -12.144501 -1.779888 -1.911571 2 15 0 0.775297 4.135604 -0.631439 3 15 0 3.333340 3.149508 -0.928480 4 15 0 8.100321 -1.755157 0.209620 5 8 0 1.934777 3.099433 -0.052199 6 8 0 -0.437133 4.012594 0.362971 7 8 0 4.277748 2.094711 -0.209536 8 8 0 6.540944 -2.136911 0.249673 9 8 0 0.288226 3.423524 -1.979878 10 8 0 3.986374 4.539932 -0.520480 11 8 0 8.706000 -2.786015 1.284586 12 8 0 8.540085 -2.379540 -1.209564 13 8 0 -1.392262 0.603728 2.550462 14 8 0 4.538944 -3.597967 -0.845970 15 8 0 4.046572 -0.493067 0.906679 16 8 0 1.352823 5.497896 -0.764419 17 8 0 3.027790 2.892939 -2.363631 18 8 0 8.448264 -0.330743 0.420535 19 8 0 -3.524930 -0.685573 1.280893 20 8 0 -8.854481 -0.445259 1.368765 21 7 0 -4.907571 0.862204 2.181295 22 7 0 -8.277251 -1.217692 -0.691148 23 7 0 -2.269422 -3.024338 0.036517 24 7 0 2.175699 -1.830906 0.563225 25 7 0 0.053589 -1.210040 0.965693 26 7 0 -0.609633 -4.437191 -0.761936 27 7 0 1.747491 -3.962657 -0.575836 28 6 0 -2.155873 2.298756 0.887375 29 6 0 -2.491697 1.353504 2.102212 30 6 0 -10.588439 -0.863618 -1.524272 31 6 0 -0.770816 2.883527 1.230108 32 6 0 -9.562228 -1.851135 -0.954508 33 6 0 -6.121034 0.072577 1.993176 34 6 0 4.755091 0.938401 -0.941836 35 6 0 -6.657410 0.132660 0.555661 36 6 0 -2.094298 1.537726 -0.449619 37 6 0 -3.197891 3.429191 0.802240 38 6 0 3.640321 -1.819276 0.639708 39 6 0 5.163028 -0.122868 0.071206 40 6 0 4.323677 -2.235830 -0.684567 41 6 0 5.625558 -1.427239 -0.604526 42 6 0 -3.680438 0.415836 1.814302 43 6 0 -8.030114 -0.532463 0.464794 44 6 0 -0.965797 -3.291665 -0.135680 45 6 0 1.372798 -2.833002 0.051482 46 6 0 0.062919 -2.425971 0.307449 47 6 0 1.322212 -0.896311 1.106670 48 6 0 0.687339 -4.697782 -0.941837 49 1 0 -12.874126 -0.698884 -2.258978 50 1 0 1.084104 3.211230 -2.526677 51 1 0 3.292225 5.243597 -0.583014 52 1 0 8.901678 -2.325820 2.117774 53 1 0 9.366548 -1.974230 -1.521546 54 1 0 -1.173136 -0.114822 1.910422 55 1 0 3.641581 -4.008519 -0.875215 56 1 0 -4.978053 1.754944 2.648315 57 1 0 -7.578552 -1.213694 -1.420547 58 1 0 -2.935678 -3.711466 -0.283805 59 1 0 -2.597459 -2.183795 0.508439 60 1 0 -2.759563 2.005465 2.945538 61 1 0 -10.789434 -0.089503 -0.780138 62 1 0 -10.200670 -0.397193 -2.435109 63 1 0 -0.758714 3.296903 2.241795 64 1 0 0.007794 2.127209 1.156424 65 1 0 -9.398639 -2.680690 -1.650225 66 1 0 -9.931134 -2.261280 -0.011064 67 1 0 -6.886695 0.439279 2.679000 68 1 0 -5.896475 -0.963603 2.261720 69 1 0 3.974553 0.584752 -1.620133 70 1 0 5.628240 1.239323 -1.529600 71 1 0 -6.774977 1.182953 0.256168 72 1 0 -5.935194 -0.324115 -0.129145 73 1 0 -3.245640 4.007603 1.734301 74 1 0 -1.405823 0.688579 -0.395049 75 1 0 -1.755011 2.200864 -1.249953 76 1 0 -3.079434 1.150181 -0.727775 77 1 0 -2.945865 4.123347 -0.003808 78 1 0 -4.195263 3.026393 0.595567 79 1 0 3.956917 -2.490542 1.447926 80 1 0 5.946958 0.279912 0.716501 81 1 0 3.729976 -1.804316 -1.509478 82 1 0 6.077093 -1.279978 -1.590002 83 1 0 1.701667 -0.004251 1.581999 84 1 0 0.914158 -5.630145 -1.454016 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0807588 0.0210332 0.0179119 808 basis functions, 1584 primitive gaussians, 808 cartesian basis functions 200 alpha electrons 200 beta electrons nuclear repulsion energy 7637.5010445186 Hartrees. NAtoms= 84 NActive= 84 NUniq= 84 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) (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) (A) (A) (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= 9.98D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -3831.30206310 A.U. after 9 cycles Convg = 0.7709D-08 -V/T = 2.0071 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000163481 RMS 0.000029800 Step number 92 out of a maximum of 457 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.51D+00 RLast= 2.31D-02 DXMaxT set to 2.50D-01 Eigenvalues --- 0.00017 0.00191 0.00213 0.00250 0.00272 Eigenvalues --- 0.00277 0.00293 0.00372 0.00402 0.00468 Eigenvalues --- 0.00532 0.00640 0.00724 0.00790 0.00901 Eigenvalues --- 0.01181 0.01298 0.01415 0.01460 0.01716 Eigenvalues --- 0.01892 0.01925 0.02011 0.02136 0.02201 Eigenvalues --- 0.02232 0.02259 0.02371 0.02462 0.02533 Eigenvalues --- 0.02563 0.02670 0.02779 0.02812 0.02875 Eigenvalues --- 0.02998 0.03171 0.03202 0.03435 0.03619 Eigenvalues --- 0.03702 0.03873 0.04115 0.04164 0.04330 Eigenvalues --- 0.04445 0.04504 0.04528 0.04625 0.04899 Eigenvalues --- 0.05011 0.05062 0.05184 0.05284 0.05348 Eigenvalues --- 0.05356 0.05411 0.05438 0.05454 0.05482 Eigenvalues --- 0.05515 0.05548 0.05568 0.05591 0.05649 Eigenvalues --- 0.05749 0.05774 0.05825 0.05903 0.06079 Eigenvalues --- 0.06095 0.06530 0.06820 0.07012 0.07479 Eigenvalues --- 0.07625 0.08671 0.09182 0.09211 0.09762 Eigenvalues --- 0.09797 0.09913 0.10513 0.10910 0.11731 Eigenvalues --- 0.12232 0.12313 0.12870 0.12978 0.13030 Eigenvalues --- 0.13269 0.13568 0.13801 0.13948 0.14095 Eigenvalues --- 0.14301 0.14534 0.15111 0.15641 0.15766 Eigenvalues --- 0.15802 0.15847 0.15907 0.15965 0.15991 Eigenvalues --- 0.16000 0.16014 0.16031 0.16043 0.16067 Eigenvalues --- 0.16089 0.16113 0.16120 0.16178 0.16203 Eigenvalues --- 0.16519 0.16621 0.16708 0.17040 0.17512 Eigenvalues --- 0.17538 0.18201 0.18411 0.18757 0.19582 Eigenvalues --- 0.20088 0.20451 0.21083 0.21141 0.21470 Eigenvalues --- 0.21848 0.21934 0.22006 0.22117 0.22323 Eigenvalues --- 0.22512 0.22674 0.22907 0.23275 0.23625 Eigenvalues --- 0.23996 0.24345 0.24822 0.24903 0.24970 Eigenvalues --- 0.25103 0.25274 0.25359 0.25467 0.25856 Eigenvalues --- 0.26014 0.26119 0.26367 0.26601 0.26764 Eigenvalues --- 0.27035 0.27153 0.27737 0.27748 0.27970 Eigenvalues --- 0.28107 0.29273 0.30159 0.30639 0.31799 Eigenvalues --- 0.33878 0.33957 0.34097 0.34160 0.34167 Eigenvalues --- 0.34215 0.34247 0.34286 0.34319 0.34345 Eigenvalues --- 0.34442 0.34464 0.34489 0.34507 0.34544 Eigenvalues --- 0.34585 0.34615 0.34642 0.34675 0.34889 Eigenvalues --- 0.35038 0.35210 0.35968 0.36775 0.37401 Eigenvalues --- 0.38473 0.38804 0.39687 0.40299 0.41743 Eigenvalues --- 0.41883 0.43535 0.44101 0.44366 0.45560 Eigenvalues --- 0.47036 0.47690 0.48338 0.49251 0.50256 Eigenvalues --- 0.50805 0.51453 0.51622 0.51918 0.52793 Eigenvalues --- 0.53469 0.54189 0.54333 0.55730 0.56406 Eigenvalues --- 0.58205 0.60729 0.61098 0.61884 0.62225 Eigenvalues --- 0.64153 0.64978 0.66974 0.69157 0.70665 Eigenvalues --- 0.73315 0.76449 0.76729 0.76871 0.78529 Eigenvalues --- 0.79567 0.86817 0.91450 0.93524 0.93680 Eigenvalues --- 0.94718 0.97852 0.98766 0.99188 1.00317 Eigenvalues --- 1.00822 1.01886 1.05695 1.10800 2.61664 Eigenvalues --- 12.975211000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.493 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 2.30416 -0.91245 -0.52785 -0.12754 0.15174 DIIS coeff's: 0.57411 -0.01420 -1.02693 0.49334 0.62653 DIIS coeff's: -0.39416 -0.29017 0.05677 0.00336 0.01597 DIIS coeff's: 0.08966 0.03777 0.03192 -0.13256 0.02743 DIIS coeff's: 0.01871 -0.00559 Cosine: 0.766 > 0.500 Length: 1.366 GDIIS step was calculated using 22 of the last 40 vectors. Iteration 1 RMS(Cart)= 0.01232123 RMS(Int)= 0.00002576 Iteration 2 RMS(Cart)= 0.00014324 RMS(Int)= 0.00000297 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000297 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.49005 0.00000 -0.00005 0.00001 -0.00004 3.49002 R2 2.55051 0.00000 0.00000 0.00000 0.00001 2.55051 R3 3.13579 -0.00011 0.00013 -0.00014 -0.00000 3.13578 R4 2.97232 0.00004 0.00003 -0.00008 -0.00004 2.97228 R5 3.02509 -0.00006 0.00017 -0.00002 0.00015 3.02524 R6 2.80741 0.00001 0.00003 0.00004 0.00006 2.80747 R7 3.12025 0.00004 0.00019 0.00018 0.00037 3.12062 R8 3.00067 0.00005 0.00013 0.00004 0.00016 3.00083 R9 3.00353 0.00009 -0.00002 -0.00000 -0.00002 3.00351 R10 2.81490 -0.00002 -0.00017 -0.00005 -0.00022 2.81467 R11 3.03476 0.00002 -0.00009 -0.00007 -0.00016 3.03460 R12 3.03833 -0.00003 0.00010 -0.00008 0.00003 3.03836 R13 3.04553 -0.00001 0.00028 -0.00001 0.00027 3.04579 R14 2.79941 -0.00000 0.00002 -0.00001 0.00001 2.79942 R15 2.76318 -0.00004 0.00004 0.00001 0.00006 2.76324 R16 2.73924 0.00007 -0.00020 -0.00004 -0.00024 2.73900 R17 2.71964 0.00003 0.00002 0.00004 0.00006 2.71970 R18 1.86833 -0.00002 -0.00009 -0.00007 -0.00016 1.86817 R19 1.87159 -0.00001 -0.00021 0.00008 -0.00014 1.87145 R20 1.83632 -0.00001 -0.00000 -0.00001 -0.00001 1.83631 R21 1.83668 -0.00000 -0.00000 -0.00001 -0.00001 1.83667 R22 2.65360 0.00000 -0.00005 0.00005 0.00001 2.65361 R23 1.86498 0.00000 0.00010 -0.00004 0.00006 1.86504 R24 2.62380 0.00001 0.00002 -0.00001 0.00001 2.62381 R25 1.86564 0.00001 -0.00007 0.00001 -0.00005 1.86559 R26 2.66923 0.00005 -0.00018 0.00002 -0.00016 2.66907 R27 2.72641 0.00001 -0.00019 -0.00002 -0.00022 2.72619 R28 2.33120 -0.00001 0.00010 -0.00003 0.00007 2.33127 R29 2.31778 -0.00001 -0.00002 0.00000 -0.00002 2.31777 R30 2.75887 0.00001 -0.00004 0.00004 -0.00000 2.75886 R31 2.56320 -0.00001 -0.00018 0.00000 -0.00017 2.56302 R32 1.90859 -0.00000 0.00002 -0.00000 0.00001 1.90860 R33 2.75264 0.00000 0.00001 0.00002 0.00003 2.75267 R34 2.58196 0.00000 -0.00001 0.00001 -0.00000 2.58196 R35 1.90874 0.00000 -0.00001 -0.00000 -0.00001 1.90873 R36 2.53572 -0.00003 -0.00018 0.00003 -0.00015 2.53557 R37 1.90727 -0.00000 0.00003 -0.00002 0.00001 1.90728 R38 1.92421 -0.00000 0.00010 -0.00005 0.00005 1.92426 R39 2.77159 -0.00002 0.00012 0.00008 0.00020 2.77180 R40 2.61215 -0.00001 -0.00003 -0.00001 -0.00004 2.61211 R41 2.60292 -0.00000 -0.00008 0.00002 -0.00006 2.60286 R42 2.61293 0.00004 0.00013 0.00001 0.00014 2.61307 R43 2.48390 0.00002 0.00007 -0.00001 0.00006 2.48396 R44 2.55727 0.00002 0.00012 0.00000 0.00012 2.55739 R45 2.52291 -0.00002 -0.00008 -0.00000 -0.00008 2.52283 R46 2.54240 -0.00001 0.00001 0.00000 0.00001 2.54241 R47 2.53413 0.00000 0.00004 -0.00001 0.00002 2.53415 R48 2.97721 -0.00001 -0.00034 0.00002 -0.00032 2.97688 R49 2.91398 -0.00001 -0.00023 0.00006 -0.00017 2.91381 R50 2.90951 -0.00000 -0.00004 -0.00000 -0.00004 2.90947 R51 2.90977 0.00000 0.00007 -0.00002 0.00005 2.90981 R52 2.91240 0.00001 0.00006 -0.00001 0.00005 2.91245 R53 2.07698 -0.00000 0.00004 -0.00001 0.00003 2.07701 R54 2.89870 -0.00000 0.00000 -0.00002 -0.00002 2.89868 R55 2.06438 -0.00000 0.00001 -0.00001 -0.00000 2.06438 R56 2.06797 -0.00000 0.00000 -0.00000 -0.00000 2.06797 R57 2.06537 0.00000 0.00006 0.00001 0.00007 2.06544 R58 2.05597 0.00001 -0.00001 -0.00001 -0.00003 2.05594 R59 2.06918 -0.00000 -0.00001 -0.00002 -0.00003 2.06915 R60 2.06525 0.00000 0.00002 0.00002 0.00004 2.06529 R61 2.90167 -0.00001 -0.00001 -0.00000 -0.00002 2.90166 R62 2.06237 0.00000 0.00001 -0.00000 0.00000 2.06237 R63 2.06682 -0.00000 0.00002 0.00001 0.00003 2.06685 R64 2.87770 0.00001 0.00001 0.00007 0.00007 2.87777 R65 2.06525 -0.00000 0.00005 -0.00000 0.00005 2.06530 R66 2.06872 -0.00000 -0.00001 -0.00001 -0.00002 2.06870 R67 2.88761 0.00000 0.00004 0.00000 0.00004 2.88766 R68 2.07580 0.00000 0.00001 -0.00001 -0.00000 2.07580 R69 2.06940 0.00000 -0.00002 -0.00001 -0.00003 2.06937 R70 2.06839 -0.00000 -0.00003 0.00001 -0.00001 2.06837 R71 2.06612 0.00000 0.00006 0.00002 0.00008 2.06620 R72 2.06841 -0.00000 0.00000 -0.00003 -0.00002 2.06839 R73 2.07490 0.00000 0.00002 0.00000 0.00002 2.07492 R74 2.06585 -0.00000 0.00001 -0.00001 0.00000 2.06585 R75 2.06984 -0.00000 -0.00005 -0.00001 -0.00006 2.06978 R76 2.92401 -0.00001 0.00033 0.00007 0.00041 2.92442 R77 2.07358 -0.00000 -0.00005 -0.00003 -0.00008 2.07350 R78 2.91038 -0.00000 -0.00012 -0.00002 -0.00014 2.91024 R79 2.06420 0.00001 0.00001 0.00002 0.00002 2.06423 R80 2.90005 -0.00004 -0.00007 -0.00010 -0.00017 2.89988 R81 2.08656 0.00000 0.00002 -0.00000 0.00002 2.08657 R82 2.06727 0.00000 -0.00003 -0.00000 -0.00003 2.06724 R83 2.67518 0.00001 0.00010 -0.00004 0.00006 2.67524 R84 2.63681 -0.00002 -0.00003 0.00001 -0.00002 2.63679 R85 2.04029 0.00000 0.00000 0.00002 0.00002 2.04030 R86 2.05544 -0.00000 0.00002 -0.00001 0.00001 2.05545 A1 1.68312 -0.00000 -0.00005 -0.00000 -0.00005 1.68307 A2 1.84324 0.00013 0.00021 0.00006 0.00028 1.84352 A3 1.80172 -0.00003 0.00048 0.00004 0.00051 1.80223 A4 1.90944 -0.00001 -0.00008 -0.00010 -0.00018 1.90926 A5 1.83716 0.00001 -0.00073 -0.00011 -0.00084 1.83632 A6 2.01303 -0.00007 0.00061 0.00012 0.00073 2.01376 A7 2.03844 -0.00000 -0.00044 -0.00000 -0.00045 2.03799 A8 1.81660 0.00013 -0.00027 -0.00008 -0.00035 1.81625 A9 1.81142 -0.00008 0.00009 -0.00007 0.00003 1.81145 A10 1.90959 0.00000 0.00012 -0.00004 0.00008 1.90966 A11 1.79315 -0.00004 -0.00051 0.00008 -0.00043 1.79272 A12 2.03064 -0.00001 0.00011 0.00007 0.00018 2.03082 A13 2.07405 0.00000 0.00036 0.00002 0.00038 2.07443 A14 1.76879 0.00001 -0.00037 0.00008 -0.00029 1.76850 A15 1.76688 0.00000 -0.00029 -0.00006 -0.00035 1.76653 A16 2.04103 -0.00001 0.00053 0.00007 0.00060 2.04162 A17 1.81065 -0.00001 0.00086 -0.00006 0.00080 1.81145 A18 2.01842 0.00000 -0.00042 -0.00008 -0.00049 2.01793 A19 2.01951 0.00001 -0.00026 0.00003 -0.00022 2.01929 A20 1.96888 -0.00016 -0.00031 0.00024 -0.00008 1.96880 A21 2.22840 0.00016 0.00068 0.00013 0.00081 2.22921 A22 2.09096 0.00011 0.00016 0.00011 0.00026 2.09122 A23 2.07783 -0.00000 0.00002 0.00018 0.00020 2.07803 A24 1.89279 0.00001 -0.00011 0.00021 0.00009 1.89288 A25 1.89374 -0.00000 -0.00002 0.00006 0.00004 1.89379 A26 1.92355 0.00001 -0.00051 0.00002 -0.00050 1.92305 A27 1.93171 0.00000 -0.00003 0.00001 -0.00001 1.93170 A28 1.93433 0.00002 0.00029 0.00004 0.00032 1.93465 A29 1.84470 0.00000 -0.00003 -0.00019 -0.00022 1.84448 A30 1.93267 -0.00002 0.00023 0.00001 0.00019 1.93287 A31 2.14019 -0.00000 0.00008 -0.00008 0.00000 2.14019 A32 2.07106 0.00000 -0.00007 0.00004 -0.00002 2.07104 A33 2.07046 0.00000 0.00002 0.00003 0.00005 2.07051 A34 2.13013 -0.00000 0.00000 -0.00000 0.00000 2.13013 A35 2.07303 -0.00000 0.00000 -0.00002 -0.00002 2.07300 A36 2.07584 0.00000 -0.00004 -0.00000 -0.00005 2.07579 A37 2.05439 -0.00001 -0.00011 0.00001 -0.00011 2.05428 A38 2.13757 0.00001 0.00015 -0.00007 0.00007 2.13764 A39 2.09027 -0.00001 -0.00000 0.00005 0.00005 2.09031 A40 2.22068 -0.00010 -0.00076 -0.00002 -0.00078 2.21990 A41 2.20535 0.00009 0.00093 0.00001 0.00094 2.20629 A42 1.85256 0.00001 0.00005 0.00001 0.00005 1.85261 A43 1.82807 0.00001 0.00004 -0.00003 0.00000 1.82807 A44 2.07518 0.00001 0.00007 0.00001 0.00008 2.07526 A45 1.94698 -0.00000 -0.00009 -0.00000 -0.00009 1.94689 A46 1.82100 0.00001 -0.00035 0.00012 -0.00023 1.82077 A47 1.96228 0.00001 -0.00011 -0.00002 -0.00013 1.96215 A48 1.91650 -0.00001 0.00035 -0.00005 0.00030 1.91680 A49 1.92254 -0.00000 0.00010 -0.00014 -0.00004 1.92250 A50 1.91955 -0.00001 -0.00015 0.00006 -0.00009 1.91947 A51 1.91977 0.00001 0.00012 0.00004 0.00016 1.91993 A52 1.98189 0.00000 -0.00016 -0.00003 -0.00019 1.98170 A53 1.91631 0.00001 0.00018 0.00006 0.00025 1.91656 A54 1.83652 0.00000 0.00011 0.00004 0.00015 1.83668 A55 1.96644 -0.00001 0.00010 -0.00004 0.00006 1.96650 A56 1.86263 0.00000 -0.00005 -0.00005 -0.00010 1.86253 A57 1.89258 -0.00001 -0.00020 0.00002 -0.00018 1.89239 A58 1.89882 -0.00000 0.00001 -0.00003 -0.00002 1.89879 A59 1.91707 0.00000 0.00006 0.00006 0.00012 1.91718 A60 1.91290 -0.00000 -0.00003 -0.00004 -0.00007 1.91282 A61 1.90315 -0.00000 0.00003 -0.00003 0.00001 1.90316 A62 1.92463 0.00000 -0.00009 0.00000 -0.00009 1.92454 A63 1.90724 0.00000 0.00002 0.00004 0.00006 1.90730 A64 1.94549 0.00000 0.00013 -0.00009 0.00003 1.94553 A65 1.82799 -0.00001 -0.00002 -0.00007 -0.00009 1.82789 A66 1.91060 0.00001 -0.00010 0.00004 -0.00006 1.91054 A67 1.93812 -0.00003 -0.00032 0.00019 -0.00014 1.93798 A68 1.94350 0.00003 0.00027 -0.00002 0.00025 1.94375 A69 1.89409 -0.00000 0.00002 -0.00005 -0.00003 1.89406 A70 1.95775 0.00000 -0.00005 0.00002 -0.00002 1.95772 A71 1.88866 -0.00000 0.00003 -0.00004 -0.00001 1.88866 A72 1.88063 -0.00000 -0.00004 0.00007 0.00003 1.88066 A73 1.93016 0.00000 -0.00004 -0.00002 -0.00007 1.93010 A74 1.91392 -0.00000 0.00012 -0.00002 0.00010 1.91402 A75 1.89084 -0.00000 -0.00002 -0.00001 -0.00003 1.89081 A76 1.97123 -0.00001 0.00014 -0.00010 0.00005 1.97127 A77 1.89697 0.00000 -0.00004 -0.00004 -0.00008 1.89689 A78 1.88612 0.00000 -0.00002 0.00012 0.00010 1.88621 A79 1.90720 0.00001 -0.00016 0.00009 -0.00007 1.90713 A80 1.91629 0.00000 0.00002 -0.00002 0.00000 1.91629 A81 1.88397 -0.00000 0.00006 -0.00005 0.00000 1.88397 A82 1.88396 -0.00016 -0.00124 -0.00029 -0.00153 1.88244 A83 1.91398 0.00010 0.00012 0.00015 0.00027 1.91426 A84 1.89085 0.00000 0.00066 0.00010 0.00077 1.89162 A85 1.95918 0.00007 0.00005 -0.00002 0.00003 1.95921 A86 1.91249 0.00001 0.00037 0.00014 0.00051 1.91299 A87 1.90219 -0.00002 0.00005 -0.00008 -0.00003 1.90216 A88 1.93098 0.00000 -0.00006 0.00003 -0.00003 1.93095 A89 1.90715 -0.00000 -0.00004 -0.00000 -0.00005 1.90710 A90 1.91638 0.00000 0.00011 -0.00007 0.00004 1.91642 A91 1.87950 -0.00000 -0.00022 0.00006 -0.00016 1.87934 A92 1.95380 -0.00000 0.00016 -0.00004 0.00012 1.95392 A93 1.87435 -0.00000 0.00004 0.00003 0.00007 1.87442 A94 1.94478 -0.00000 -0.00012 -0.00005 -0.00017 1.94461 A95 1.92652 -0.00000 -0.00003 -0.00003 -0.00007 1.92645 A96 1.93873 0.00001 -0.00001 0.00013 0.00012 1.93885 A97 1.88793 0.00000 0.00021 -0.00000 0.00020 1.88813 A98 1.87980 -0.00000 -0.00012 -0.00005 -0.00016 1.87964 A99 1.88391 -0.00000 0.00008 0.00001 0.00009 1.88400 A100 1.94899 -0.00000 0.00012 -0.00004 0.00008 1.94907 A101 1.92935 -0.00000 -0.00015 -0.00003 -0.00018 1.92917 A102 1.93550 0.00001 -0.00001 0.00007 0.00006 1.93556 A103 1.87699 0.00000 -0.00007 0.00000 -0.00006 1.87692 A104 1.89052 -0.00000 0.00008 -0.00005 0.00003 1.89054 A105 1.88001 0.00000 0.00002 0.00005 0.00007 1.88009 A106 1.88022 0.00009 0.00048 0.00002 0.00050 1.88073 A107 1.86242 0.00001 0.00041 0.00014 0.00054 1.86295 A108 1.93070 -0.00003 -0.00019 -0.00012 -0.00031 1.93039 A109 1.97606 -0.00009 -0.00084 -0.00029 -0.00113 1.97493 A110 1.89830 0.00000 -0.00006 0.00013 0.00007 1.89837 A111 1.91588 0.00002 0.00022 0.00011 0.00033 1.91621 A112 1.93559 -0.00004 -0.00014 -0.00001 -0.00015 1.93544 A113 1.84332 -0.00001 -0.00011 -0.00003 -0.00016 1.84315 A114 1.88376 0.00004 -0.00005 -0.00015 -0.00019 1.88356 A115 1.95931 0.00009 0.00076 0.00032 0.00109 1.96040 A116 1.90527 -0.00003 -0.00041 -0.00008 -0.00049 1.90478 A117 1.93473 -0.00004 -0.00006 -0.00006 -0.00012 1.93461 A118 2.01758 0.00000 -0.00020 -0.00007 -0.00026 2.01732 A119 1.97300 -0.00000 0.00019 0.00004 0.00023 1.97323 A120 1.96050 -0.00000 -0.00014 -0.00008 -0.00023 1.96028 A121 1.76010 -0.00000 0.00045 0.00012 0.00056 1.76065 A122 1.87206 -0.00000 -0.00007 0.00003 -0.00004 1.87202 A123 1.86418 0.00001 -0.00018 -0.00002 -0.00020 1.86399 A124 1.92649 -0.00002 -0.00022 -0.00003 -0.00024 1.92625 A125 1.88675 -0.00001 0.00007 -0.00005 0.00003 1.88677 A126 1.91615 0.00001 0.00004 -0.00003 0.00001 1.91615 A127 1.78683 0.00003 -0.00011 0.00002 -0.00010 1.78672 A128 1.98799 -0.00000 0.00014 0.00003 0.00018 1.98817 A129 1.95422 -0.00001 0.00007 0.00004 0.00012 1.95433 A130 2.12334 -0.00001 -0.00014 0.00002 -0.00011 2.12323 A131 2.12557 0.00000 0.00008 -0.00009 -0.00001 2.12556 A132 2.03427 0.00001 0.00006 0.00007 0.00013 2.03439 A133 2.13842 0.00000 0.00002 0.00000 0.00002 2.13844 A134 2.12823 0.00001 -0.00003 0.00002 -0.00001 2.12822 A135 2.01650 -0.00001 0.00001 -0.00002 -0.00001 2.01649 A136 2.07570 -0.00003 -0.00021 0.00001 -0.00020 2.07551 A137 2.14597 0.00003 0.00024 -0.00003 0.00021 2.14617 A138 2.06151 -0.00000 -0.00003 0.00002 -0.00001 2.06150 A139 2.23898 -0.00004 -0.00026 -0.00000 -0.00026 2.23873 A140 1.83992 0.00001 0.00007 -0.00003 0.00004 1.83996 A141 2.20423 0.00002 0.00018 0.00003 0.00022 2.20445 A142 2.32112 0.00003 0.00023 0.00000 0.00023 2.32135 A143 1.92857 -0.00002 -0.00010 0.00004 -0.00006 1.92851 A144 2.03349 -0.00002 -0.00013 -0.00004 -0.00017 2.03333 A145 1.97553 -0.00002 -0.00005 0.00002 -0.00003 1.97550 A146 2.11360 0.00001 -0.00001 0.00005 0.00004 2.11364 A147 2.19399 0.00001 0.00005 -0.00007 -0.00001 2.19398 A148 2.24494 -0.00000 -0.00001 -0.00003 -0.00003 2.24491 A149 2.01900 0.00001 -0.00000 0.00003 0.00003 2.01903 A150 2.01924 -0.00000 0.00001 -0.00001 0.00000 2.01924 D1 3.05021 0.00000 0.00335 0.00165 0.00500 3.05521 D2 0.96826 0.00000 0.00326 0.00167 0.00494 0.97320 D3 -1.12733 0.00000 0.00322 0.00162 0.00483 -1.12249 D4 -3.08708 0.00008 0.00041 -0.00031 0.00010 -3.08698 D5 1.27152 0.00004 0.00095 -0.00022 0.00073 1.27225 D6 -0.91037 0.00006 0.00124 -0.00019 0.00105 -0.90932 D7 -0.42585 0.00004 0.01212 0.00275 0.01487 -0.41098 D8 1.47338 0.00005 0.01244 0.00277 0.01522 1.48860 D9 -2.53642 0.00000 0.01169 0.00276 0.01445 -2.52197 D10 -0.89734 0.00006 -0.00239 0.00023 -0.00217 -0.89951 D11 -2.82643 -0.00007 -0.00255 0.00018 -0.00237 -2.82880 D12 1.19827 0.00002 -0.00240 0.00013 -0.00227 1.19600 D13 -3.13838 -0.00001 -0.00057 -0.00023 -0.00081 -3.13919 D14 1.27386 0.00002 0.00003 -0.00027 -0.00024 1.27362 D15 -0.95676 0.00006 -0.00054 -0.00022 -0.00076 -0.95753 D16 2.06862 0.00013 -0.00514 -0.00097 -0.00611 2.06251 D17 -2.33003 0.00008 -0.00529 -0.00104 -0.00633 -2.33637 D18 -0.03343 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0.00034 0.03633 D73 -3.10741 -0.00001 -0.00001 0.00001 -0.00001 -3.10742 D74 3.13035 0.00000 0.00066 -0.00004 0.00062 3.13097 D75 -0.01305 0.00000 0.00059 -0.00031 0.00028 -0.01277 D76 2.88461 -0.00001 0.00152 0.00063 0.00215 2.88676 D77 0.82950 -0.00002 0.00120 0.00061 0.00182 0.83132 D78 -1.30521 0.00001 0.00154 0.00057 0.00210 -1.30311 D79 -0.37441 -0.00001 0.00426 0.00067 0.00492 -0.36950 D80 -2.42952 -0.00002 0.00393 0.00065 0.00459 -2.42493 D81 1.71895 0.00001 0.00427 0.00060 0.00487 1.72383 D82 -0.09637 0.00000 0.00196 0.00014 0.00210 -0.09427 D83 3.05591 0.00000 0.00220 0.00002 0.00222 3.05813 D84 -3.13958 -0.00000 -0.00039 0.00011 -0.00028 -3.13986 D85 0.01270 -0.00000 -0.00015 -0.00001 -0.00016 0.01254 D86 -3.06088 0.00001 -0.00204 0.00001 -0.00203 -3.06291 D87 0.09163 0.00001 -0.00194 -0.00011 -0.00205 0.08958 D88 -0.01655 0.00000 0.00016 0.00004 0.00020 -0.01635 D89 3.13596 0.00000 0.00026 -0.00008 0.00018 3.13614 D90 3.13989 -0.00000 0.00077 -0.00005 0.00073 3.14062 D91 -0.00400 -0.00000 -0.00001 0.00005 0.00004 -0.00396 D92 0.01270 0.00000 -0.00010 -0.00005 -0.00015 0.01255 D93 -3.14041 0.00000 -0.00020 0.00007 -0.00013 -3.14053 D94 3.13295 0.00000 -0.00062 -0.00027 -0.00089 3.13206 D95 -0.00692 0.00000 -0.00055 -0.00001 -0.00056 -0.00748 D96 0.00318 -0.00000 -0.00013 0.00017 0.00004 0.00322 D97 -3.13764 0.00001 0.00042 -0.00029 0.00013 -3.13751 D98 -3.13514 -0.00000 -0.00002 0.00005 0.00002 -3.13512 D99 -0.00633 -0.00000 -0.00031 0.00019 -0.00013 -0.00646 D100 0.00338 0.00000 0.00056 -0.00025 0.00031 0.00369 D101 -3.13899 -0.00001 0.00000 0.00021 0.00021 -3.13877 D102 -0.71494 -0.00001 -0.00490 -0.00068 -0.00558 -0.72052 D103 -2.90749 -0.00002 -0.00511 -0.00070 -0.00581 -2.91330 D104 1.30044 -0.00001 -0.00488 -0.00067 -0.00556 1.29488 D105 1.36818 -0.00001 -0.00504 -0.00079 -0.00583 1.36235 D106 -0.82437 -0.00002 -0.00525 -0.00081 -0.00606 -0.83043 D107 -2.89963 -0.00000 -0.00503 -0.00078 -0.00581 -2.90543 D108 -2.77156 -0.00000 -0.00471 -0.00080 -0.00550 -2.77706 D109 1.31907 -0.00001 -0.00491 -0.00082 -0.00573 1.31334 D110 -0.75618 0.00000 -0.00469 -0.00079 -0.00548 -0.76166 D111 -2.91499 0.00003 -0.00055 -0.00020 -0.00075 -2.91573 D112 -0.88392 0.00001 -0.00070 -0.00023 -0.00092 -0.88485 D113 1.22897 0.00000 -0.00071 -0.00017 -0.00088 1.22809 D114 1.25837 0.00002 -0.00028 -0.00017 -0.00044 1.25793 D115 -2.99374 -0.00001 -0.00042 -0.00020 -0.00062 -2.99437 D116 -0.88085 -0.00001 -0.00043 -0.00014 -0.00057 -0.88143 D117 -0.86046 0.00002 -0.00040 -0.00016 -0.00056 -0.86102 D118 1.17060 -0.00001 -0.00055 -0.00019 -0.00074 1.16986 D119 -2.99969 -0.00001 -0.00056 -0.00013 -0.00069 -3.00038 D120 -0.93749 -0.00001 0.00070 0.00041 0.00111 -0.93638 D121 -3.03556 -0.00001 0.00054 0.00048 0.00101 -3.03454 D122 1.15855 -0.00001 0.00047 0.00040 0.00087 1.15941 D123 1.08539 0.00001 0.00027 0.00046 0.00073 1.08611 D124 -1.01269 0.00001 0.00011 0.00052 0.00063 -1.01205 D125 -3.10177 0.00001 0.00004 0.00045 0.00048 -3.10128 D126 -3.07909 0.00000 0.00023 0.00047 0.00070 -3.07839 D127 1.10602 0.00000 0.00007 0.00053 0.00060 1.10662 D128 -0.98306 0.00000 -0.00000 0.00046 0.00046 -0.98260 D129 0.99935 -0.00000 -0.00056 -0.00020 -0.00076 0.99859 D130 3.08830 -0.00000 -0.00066 -0.00024 -0.00091 3.08739 D131 -1.11093 -0.00000 -0.00074 -0.00015 -0.00089 -1.11182 D132 -0.99499 -0.00000 -0.00026 -0.00035 -0.00061 -0.99560 D133 1.09396 -0.00000 -0.00036 -0.00039 -0.00075 1.09320 D134 -3.10528 0.00000 -0.00044 -0.00030 -0.00074 -3.10602 D135 -3.11548 0.00000 -0.00037 -0.00024 -0.00061 -3.11609 D136 -1.02654 0.00000 -0.00047 -0.00028 -0.00076 -1.02729 D137 1.05742 0.00001 -0.00055 -0.00019 -0.00074 1.05668 D138 -0.69204 0.00000 -0.00029 -0.00017 -0.00047 -0.69251 D139 2.44631 0.00000 -0.00062 -0.00011 -0.00072 2.44559 D140 1.53558 0.00001 -0.00027 -0.00020 -0.00048 1.53510 D141 -1.60926 0.00001 -0.00060 -0.00013 -0.00073 -1.60999 D142 -2.68990 -0.00000 -0.00041 -0.00027 -0.00068 -2.69058 D143 0.44845 -0.00000 -0.00073 -0.00020 -0.00093 0.44752 D144 3.08625 0.00000 0.00062 0.00018 0.00081 3.08705 D145 0.97606 -0.00000 0.00064 0.00024 0.00088 0.97694 D146 -1.10808 0.00000 0.00062 0.00027 0.00090 -1.10718 D147 -1.10632 0.00000 0.00072 0.00022 0.00094 -1.10539 D148 3.06668 0.00000 0.00074 0.00027 0.00101 3.06769 D149 0.98254 0.00000 0.00072 0.00031 0.00103 0.98357 D150 0.98784 0.00000 0.00071 0.00025 0.00096 0.98881 D151 -1.12234 0.00000 0.00073 0.00030 0.00104 -1.12131 D152 3.07670 0.00000 0.00072 0.00034 0.00106 3.07776 D153 -2.99355 -0.00000 0.00007 -0.00036 -0.00028 -2.99383 D154 -0.92710 0.00000 -0.00026 -0.00027 -0.00053 -0.92763 D155 1.12443 -0.00000 -0.00017 -0.00027 -0.00044 1.12399 D156 -0.87984 -0.00000 0.00000 -0.00041 -0.00040 -0.88024 D157 1.18661 -0.00000 -0.00033 -0.00032 -0.00065 1.18597 D158 -3.04504 -0.00000 -0.00024 -0.00032 -0.00056 -3.04560 D159 1.18335 -0.00000 -0.00001 -0.00043 -0.00044 1.18291 D160 -3.03339 0.00000 -0.00034 -0.00034 -0.00068 -3.03407 D161 -0.98185 0.00000 -0.00025 -0.00035 -0.00060 -0.98246 D162 1.03649 0.00008 0.00292 0.00096 0.00389 1.04038 D163 3.09389 0.00010 0.00317 0.00112 0.00429 3.09818 D164 -1.03681 0.00008 0.00332 0.00120 0.00453 -1.03228 D165 -1.07491 0.00002 0.00357 0.00098 0.00455 -1.07036 D166 0.98250 0.00004 0.00382 0.00114 0.00495 0.98745 D167 3.13498 0.00002 0.00397 0.00122 0.00519 3.14017 D168 3.09223 -0.00001 0.00321 0.00100 0.00422 3.09644 D169 -1.13355 0.00001 0.00346 0.00116 0.00461 -1.12894 D170 1.01894 -0.00001 0.00361 0.00124 0.00485 1.02379 D171 0.63603 -0.00000 0.00217 -0.00059 0.00158 0.63761 D172 -2.51433 -0.00000 0.00191 -0.00041 0.00150 -2.51283 D173 -1.44717 -0.00000 0.00239 -0.00064 0.00175 -1.44542 D174 1.68565 -0.00001 0.00214 -0.00046 0.00167 1.68732 D175 2.77962 0.00000 0.00238 -0.00069 0.00169 2.78132 D176 -0.37074 -0.00000 0.00213 -0.00051 0.00162 -0.36912 D177 2.68236 -0.00002 -0.00289 -0.00083 -0.00372 2.67864 D178 0.54855 -0.00001 -0.00332 -0.00093 -0.00425 0.54430 D179 -1.39897 -0.00002 -0.00329 -0.00096 -0.00425 -1.40322 D180 -1.53536 0.00004 -0.00252 -0.00088 -0.00340 -1.53876 D181 2.61402 0.00005 -0.00295 -0.00098 -0.00393 2.61008 D182 0.66650 0.00004 -0.00292 -0.00101 -0.00393 0.66257 D183 0.58953 0.00000 -0.00302 -0.00083 -0.00385 0.58568 D184 -1.54428 0.00000 -0.00345 -0.00093 -0.00438 -1.54866 D185 2.79139 -0.00000 -0.00342 -0.00096 -0.00438 2.78701 D186 -1.49122 -0.00001 0.00208 0.00053 0.00261 -1.48861 D187 0.51399 -0.00001 0.00202 0.00048 0.00249 0.51648 D188 2.62719 -0.00000 0.00210 0.00056 0.00266 2.62985 D189 2.68057 -0.00001 0.00190 0.00038 0.00228 2.68285 D190 -1.59740 -0.00001 0.00183 0.00033 0.00216 -1.59524 D191 0.51580 0.00000 0.00191 0.00041 0.00232 0.51812 D192 0.54470 0.00000 0.00193 0.00030 0.00223 0.54693 D193 2.54991 0.00000 0.00186 0.00025 0.00211 2.55202 D194 -1.62007 0.00001 0.00194 0.00033 0.00227 -1.61780 D195 -0.75829 0.00000 0.00035 0.00021 0.00056 -0.75773 D196 -2.79231 0.00001 0.00062 0.00025 0.00086 -2.79144 D197 1.35457 -0.00000 0.00048 0.00017 0.00066 1.35523 D198 1.40638 0.00000 0.00049 0.00023 0.00072 1.40710 D199 -0.62763 0.00001 0.00076 0.00026 0.00103 -0.62660 D200 -2.76394 -0.00000 0.00063 0.00019 0.00082 -2.76312 D201 -2.92323 0.00000 0.00053 0.00030 0.00083 -2.92240 D202 1.32593 0.00001 0.00080 0.00034 0.00114 1.32707 D203 -0.81037 -0.00000 0.00067 0.00027 0.00093 -0.80944 D204 0.00359 -0.00000 -0.00001 0.00033 0.00032 0.00391 D205 -3.13560 -0.00000 0.00080 0.00024 0.00104 -3.13456 D206 -3.13980 -0.00000 -0.00009 0.00006 -0.00002 -3.13982 D207 0.00420 -0.00000 0.00073 -0.00003 0.00069 0.00489 D208 -0.00570 0.00000 0.00010 -0.00002 0.00008 -0.00563 D209 3.13401 0.00000 -0.00053 0.00005 -0.00048 3.13353 D210 -3.13689 0.00000 0.00034 -0.00014 0.00020 -3.13668 D211 0.00282 0.00000 -0.00029 -0.00006 -0.00036 0.00247 Item Value Threshold Converged? Maximum Force 0.000163 0.002500 YES RMS Force 0.000030 0.001667 YES Maximum Displacement 0.054954 0.010000 NO RMS Displacement 0.012331 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H36N7O16P3S)] Deg. of freedom 246 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -12.136414 -1.786327 -1.920383 2 15 0 0.777308 4.146175 -0.628016 3 15 0 3.332098 3.150939 -0.923396 4 15 0 8.098879 -1.754559 0.193005 5 8 0 1.929856 3.100140 -0.052687 6 8 0 -0.439617 4.021159 0.360598 7 8 0 4.269130 2.086885 -0.208260 8 8 0 6.540544 -2.139138 0.242138 9 8 0 0.290848 3.447132 -1.983574 10 8 0 3.989655 4.535238 -0.502100 11 8 0 8.712573 -2.785920 1.262952 12 8 0 8.530292 -2.375608 -1.230359 13 8 0 -1.393061 0.611650 2.550778 14 8 0 4.535424 -3.606760 -0.838883 15 8 0 4.048715 -0.500432 0.911884 16 8 0 1.362157 5.506480 -0.749181 17 8 0 3.031101 2.906242 -2.361457 18 8 0 8.446474 -0.330097 0.404198 19 8 0 -3.524532 -0.680298 1.280852 20 8 0 -8.853920 -0.439736 1.360435 21 7 0 -4.907921 0.869107 2.176989 22 7 0 -8.271296 -1.221927 -0.694275 23 7 0 -2.271167 -3.027823 0.051702 24 7 0 2.175262 -1.836760 0.573630 25 7 0 0.053974 -1.212184 0.974571 26 7 0 -0.612740 -4.445635 -0.740340 27 7 0 1.744807 -3.972408 -0.556888 28 6 0 -2.154263 2.302618 0.882907 29 6 0 -2.491937 1.360314 2.099298 30 6 0 -10.580406 -0.869677 -1.533862 31 6 0 -0.773472 2.894284 1.230571 32 6 0 -9.555940 -1.855731 -0.958480 33 6 0 -6.121161 0.079074 1.989143 34 6 0 4.738461 0.929871 -0.944368 35 6 0 -6.654696 0.134296 0.550385 36 6 0 -2.082635 1.536949 -0.450910 37 6 0 -3.200389 3.428540 0.788417 38 6 0 3.640182 -1.826178 0.646550 39 6 0 5.157465 -0.128624 0.067115 40 6 0 4.318532 -2.244583 -0.679968 41 6 0 5.619081 -1.433206 -0.608669 42 6 0 -3.680501 0.422196 1.811964 43 6 0 -8.027184 -0.531266 0.459071 44 6 0 -0.967805 -3.297181 -0.118701 45 6 0 1.371168 -2.840075 0.066229 46 6 0 0.061793 -2.430824 0.321179 47 6 0 1.323000 -0.899088 1.113609 48 6 0 0.683900 -4.708117 -0.919563 49 1 0 -12.862588 -0.706855 -2.279593 50 1 0 1.087099 3.236907 -2.530476 51 1 0 3.298682 5.242243 -0.560852 52 1 0 8.919579 -2.324560 2.092746 53 1 0 9.354442 -1.968933 -1.546640 54 1 0 -1.173482 -0.109191 1.913424 55 1 0 3.638585 -4.018728 -0.862912 56 1 0 -4.979001 1.762923 2.641872 57 1 0 -7.570656 -1.221343 -1.421813 58 1 0 -2.937884 -3.715694 -0.266081 59 1 0 -2.598666 -2.184842 0.519688 60 1 0 -2.761067 2.014343 2.940639 61 1 0 -10.782059 -0.092481 -0.793127 62 1 0 -10.190662 -0.407213 -2.445875 63 1 0 -0.768599 3.311966 2.240588 64 1 0 0.008683 2.140961 1.164329 65 1 0 -9.391108 -2.687573 -1.651139 66 1 0 -9.927146 -2.262734 -0.014553 67 1 0 -6.888106 0.448402 2.672118 68 1 0 -5.897470 -0.956247 2.261758 69 1 0 3.950331 0.574490 -1.612950 70 1 0 5.604814 1.229522 -1.542725 71 1 0 -6.771975 1.183582 0.247279 72 1 0 -5.931054 -0.324547 -0.131503 73 1 0 -3.255722 4.009744 1.718332 74 1 0 -1.391501 0.690461 -0.389239 75 1 0 -1.741288 2.198451 -1.251781 76 1 0 -3.064754 1.144704 -0.733075 77 1 0 -2.946474 4.121152 -0.018366 78 1 0 -4.194929 3.021113 0.577379 79 1 0 3.958302 -2.497221 1.454296 80 1 0 5.944906 0.278092 0.705651 81 1 0 3.720055 -1.816480 -1.503217 82 1 0 6.065049 -1.287006 -1.596816 83 1 0 1.703546 -0.005422 1.585053 84 1 0 0.909758 -5.642731 -1.428064 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0805483 0.0210536 0.0179137 808 basis functions, 1584 primitive gaussians, 808 cartesian basis functions 200 alpha electrons 200 beta electrons nuclear repulsion energy 7636.6146275330 Hartrees. NAtoms= 84 NActive= 84 NUniq= 84 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) (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) (A) (A) (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= 9.98D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -3831.30206628 A.U. after 10 cycles Convg = 0.3581D-08 -V/T = 2.0071 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000282903 RMS 0.000039777 Step number 93 out of a maximum of 457 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.42D+00 RLast= 5.35D-02 DXMaxT set to 2.50D-01 Eigenvalues --- 0.00014 0.00165 0.00191 0.00244 0.00271 Eigenvalues --- 0.00277 0.00292 0.00344 0.00405 0.00462 Eigenvalues --- 0.00529 0.00639 0.00716 0.00771 0.00859 Eigenvalues --- 0.01183 0.01243 0.01394 0.01449 0.01703 Eigenvalues --- 0.01869 0.01893 0.02008 0.02137 0.02201 Eigenvalues --- 0.02232 0.02253 0.02355 0.02440 0.02532 Eigenvalues --- 0.02550 0.02669 0.02772 0.02823 0.02848 Eigenvalues --- 0.02981 0.03120 0.03206 0.03427 0.03580 Eigenvalues --- 0.03697 0.03817 0.04120 0.04165 0.04356 Eigenvalues --- 0.04463 0.04504 0.04537 0.04628 0.04945 Eigenvalues --- 0.05012 0.05064 0.05180 0.05271 0.05341 Eigenvalues --- 0.05359 0.05413 0.05436 0.05448 0.05482 Eigenvalues --- 0.05515 0.05534 0.05567 0.05591 0.05646 Eigenvalues --- 0.05740 0.05774 0.05817 0.05897 0.06082 Eigenvalues --- 0.06095 0.06518 0.06804 0.06956 0.07479 Eigenvalues --- 0.07655 0.08668 0.09181 0.09224 0.09756 Eigenvalues --- 0.09795 0.09931 0.10508 0.10909 0.11730 Eigenvalues --- 0.12225 0.12313 0.12883 0.12978 0.13069 Eigenvalues --- 0.13269 0.13571 0.13780 0.13978 0.14103 Eigenvalues --- 0.14306 0.14520 0.15146 0.15650 0.15701 Eigenvalues --- 0.15792 0.15850 0.15903 0.15968 0.15988 Eigenvalues --- 0.16009 0.16015 0.16031 0.16042 0.16048 Eigenvalues --- 0.16098 0.16121 0.16126 0.16171 0.16201 Eigenvalues --- 0.16486 0.16620 0.16722 0.17045 0.17484 Eigenvalues --- 0.17520 0.18134 0.18423 0.18753 0.19538 Eigenvalues --- 0.20094 0.20492 0.21076 0.21082 0.21467 Eigenvalues --- 0.21858 0.21932 0.22011 0.22113 0.22328 Eigenvalues --- 0.22405 0.22540 0.22800 0.23068 0.23635 Eigenvalues --- 0.23732 0.24386 0.24823 0.24905 0.25005 Eigenvalues --- 0.25075 0.25253 0.25359 0.25493 0.25827 Eigenvalues --- 0.26025 0.26062 0.26370 0.26561 0.26753 Eigenvalues --- 0.27035 0.27170 0.27740 0.27844 0.27975 Eigenvalues --- 0.28104 0.29319 0.30133 0.30748 0.32252 Eigenvalues --- 0.33878 0.33957 0.34102 0.34158 0.34167 Eigenvalues --- 0.34217 0.34246 0.34287 0.34319 0.34345 Eigenvalues --- 0.34442 0.34461 0.34489 0.34509 0.34545 Eigenvalues --- 0.34583 0.34616 0.34642 0.34675 0.34912 Eigenvalues --- 0.35126 0.35196 0.35956 0.36683 0.37527 Eigenvalues --- 0.38543 0.38906 0.39655 0.40309 0.41778 Eigenvalues --- 0.41919 0.43594 0.44105 0.44367 0.45580 Eigenvalues --- 0.47033 0.47677 0.48376 0.49329 0.50335 Eigenvalues --- 0.50802 0.51353 0.51635 0.52105 0.52713 Eigenvalues --- 0.53447 0.54133 0.54801 0.55722 0.56600 Eigenvalues --- 0.58348 0.60706 0.61114 0.61896 0.63076 Eigenvalues --- 0.64786 0.66066 0.67751 0.70572 0.71891 Eigenvalues --- 0.73132 0.76205 0.76651 0.76898 0.78362 Eigenvalues --- 0.80105 0.86719 0.91171 0.93095 0.93727 Eigenvalues --- 0.94965 0.97760 0.98634 0.99755 1.00317 Eigenvalues --- 1.00788 1.02013 1.04033 1.10197 2.63265 Eigenvalues --- 15.916851000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.429 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 2.31057 -2.00139 -0.24683 0.49848 0.61713 DIIS coeff's: -0.02962 0.12459 -0.27872 -0.70370 0.82073 DIIS coeff's: 0.67743 -0.73834 -0.50845 0.74519 -0.24283 DIIS coeff's: -0.13431 -0.05675 0.13927 0.17057 -0.17577 DIIS coeff's: -0.04627 0.05272 0.00630 Cosine: 0.552 > 0.500 Length: 1.640 GDIIS step was calculated using 23 of the last 41 vectors. Iteration 1 RMS(Cart)= 0.00679774 RMS(Int)= 0.00000733 Iteration 2 RMS(Cart)= 0.00004118 RMS(Int)= 0.00000151 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000151 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.49002 0.00001 -0.00001 0.00001 -0.00000 3.49002 R2 2.55051 -0.00000 -0.00000 -0.00001 -0.00002 2.55050 R3 3.13578 -0.00024 -0.00038 -0.00014 -0.00053 3.13526 R4 2.97228 -0.00000 0.00015 -0.00009 0.00006 2.97234 R5 3.02524 -0.00007 -0.00009 0.00005 -0.00004 3.02520 R6 2.80747 0.00002 0.00002 0.00004 0.00006 2.80753 R7 3.12062 0.00001 0.00013 0.00015 0.00028 3.12090 R8 3.00083 -0.00003 0.00013 -0.00003 0.00010 3.00094 R9 3.00351 0.00005 0.00012 -0.00005 0.00006 3.00357 R10 2.81467 0.00000 -0.00008 -0.00007 -0.00015 2.81453 R11 3.03460 0.00002 0.00005 -0.00006 -0.00001 3.03459 R12 3.03836 -0.00004 0.00000 -0.00006 -0.00005 3.03830 R13 3.04579 -0.00003 0.00002 0.00000 0.00003 3.04582 R14 2.79942 -0.00000 -0.00001 -0.00000 -0.00002 2.79941 R15 2.76324 -0.00007 -0.00016 0.00001 -0.00015 2.76309 R16 2.73900 0.00004 0.00023 -0.00010 0.00013 2.73913 R17 2.71970 0.00000 0.00006 0.00001 0.00008 2.71978 R18 1.86817 -0.00003 -0.00005 -0.00009 -0.00014 1.86803 R19 1.87145 0.00006 -0.00013 0.00010 -0.00003 1.87142 R20 1.83631 -0.00000 -0.00001 -0.00000 -0.00001 1.83629 R21 1.83667 -0.00000 -0.00002 0.00000 -0.00001 1.83666 R22 2.65361 0.00002 -0.00001 0.00000 -0.00001 2.65360 R23 1.86504 -0.00003 0.00004 -0.00004 0.00001 1.86505 R24 2.62381 0.00002 0.00000 0.00001 0.00001 2.62382 R25 1.86559 0.00001 0.00003 -0.00005 -0.00002 1.86557 R26 2.66907 -0.00005 -0.00009 0.00004 -0.00005 2.66902 R27 2.72619 0.00000 -0.00005 0.00000 -0.00005 2.72614 R28 2.33127 -0.00004 0.00003 -0.00002 0.00001 2.33128 R29 2.31777 0.00001 -0.00001 0.00001 -0.00001 2.31776 R30 2.75886 0.00001 -0.00001 0.00004 0.00002 2.75889 R31 2.56302 0.00004 -0.00007 0.00000 -0.00007 2.56296 R32 1.90860 -0.00001 -0.00001 -0.00000 -0.00001 1.90859 R33 2.75267 0.00000 0.00001 0.00002 0.00003 2.75269 R34 2.58196 0.00000 -0.00002 0.00002 -0.00001 2.58195 R35 1.90873 0.00000 -0.00002 0.00001 -0.00001 1.90872 R36 2.53557 0.00004 -0.00009 0.00002 -0.00006 2.53551 R37 1.90728 -0.00001 -0.00001 0.00000 -0.00001 1.90727 R38 1.92426 -0.00004 0.00004 -0.00005 -0.00001 1.92425 R39 2.77180 0.00004 0.00007 0.00006 0.00013 2.77193 R40 2.61211 -0.00002 -0.00001 -0.00001 -0.00002 2.61208 R41 2.60286 0.00003 -0.00003 0.00002 -0.00001 2.60285 R42 2.61307 0.00002 0.00010 0.00000 0.00010 2.61317 R43 2.48396 0.00000 0.00003 -0.00001 0.00003 2.48398 R44 2.55739 -0.00001 0.00006 -0.00000 0.00006 2.55745 R45 2.52283 0.00000 -0.00007 0.00002 -0.00006 2.52278 R46 2.54241 -0.00001 -0.00000 -0.00000 -0.00001 2.54240 R47 2.53415 -0.00000 0.00003 0.00000 0.00003 2.53418 R48 2.97688 -0.00001 -0.00021 0.00003 -0.00018 2.97670 R49 2.91381 0.00000 -0.00004 0.00006 0.00001 2.91382 R50 2.90947 -0.00000 -0.00003 0.00001 -0.00002 2.90945 R51 2.90981 -0.00000 0.00005 -0.00001 0.00003 2.90985 R52 2.91245 0.00001 0.00009 -0.00001 0.00007 2.91253 R53 2.07701 -0.00000 0.00003 -0.00002 0.00001 2.07703 R54 2.89868 -0.00000 0.00001 -0.00002 -0.00001 2.89867 R55 2.06438 -0.00000 0.00000 -0.00001 -0.00001 2.06437 R56 2.06797 -0.00000 -0.00001 0.00001 -0.00000 2.06797 R57 2.06544 0.00000 0.00004 -0.00000 0.00004 2.06548 R58 2.05594 0.00001 0.00000 0.00000 0.00001 2.05595 R59 2.06915 -0.00000 -0.00002 -0.00001 -0.00003 2.06912 R60 2.06529 0.00000 0.00002 0.00001 0.00003 2.06533 R61 2.90166 -0.00001 -0.00008 0.00004 -0.00004 2.90162 R62 2.06237 0.00000 0.00001 -0.00001 0.00000 2.06237 R63 2.06685 -0.00000 -0.00000 0.00002 0.00002 2.06687 R64 2.87777 -0.00002 -0.00014 0.00014 0.00000 2.87778 R65 2.06530 0.00000 0.00000 0.00002 0.00002 2.06531 R66 2.06870 -0.00001 -0.00003 -0.00001 -0.00005 2.06865 R67 2.88766 -0.00001 -0.00001 0.00000 -0.00001 2.88765 R68 2.07580 0.00000 0.00004 -0.00004 0.00001 2.07581 R69 2.06937 0.00000 -0.00000 -0.00000 -0.00001 2.06937 R70 2.06837 0.00000 -0.00001 0.00002 0.00001 2.06838 R71 2.06620 0.00000 0.00001 0.00003 0.00003 2.06624 R72 2.06839 0.00000 0.00003 -0.00003 -0.00000 2.06839 R73 2.07492 0.00000 0.00003 -0.00001 0.00001 2.07493 R74 2.06585 -0.00000 0.00001 -0.00001 -0.00000 2.06585 R75 2.06978 -0.00001 -0.00004 -0.00001 -0.00005 2.06974 R76 2.92442 0.00002 0.00018 0.00004 0.00022 2.92464 R77 2.07350 -0.00001 -0.00002 -0.00004 -0.00006 2.07344 R78 2.91024 -0.00000 -0.00006 -0.00005 -0.00011 2.91014 R79 2.06423 0.00000 -0.00000 0.00002 0.00002 2.06424 R80 2.89988 0.00005 -0.00010 -0.00001 -0.00011 2.89977 R81 2.08657 -0.00000 0.00003 -0.00003 0.00000 2.08658 R82 2.06724 0.00000 -0.00001 -0.00001 -0.00002 2.06722 R83 2.67524 -0.00001 0.00007 -0.00006 0.00002 2.67526 R84 2.63679 0.00003 -0.00000 0.00000 0.00000 2.63680 R85 2.04030 -0.00000 -0.00001 0.00002 0.00002 2.04032 R86 2.05545 -0.00000 0.00000 -0.00000 -0.00000 2.05545 A1 1.68307 0.00000 -0.00003 0.00000 -0.00003 1.68304 A2 1.84352 -0.00015 -0.00010 0.00014 0.00004 1.84356 A3 1.80223 0.00003 0.00030 0.00003 0.00033 1.80256 A4 1.90926 0.00007 0.00008 -0.00002 0.00006 1.90933 A5 1.83632 -0.00005 -0.00026 -0.00014 -0.00039 1.83592 A6 2.01376 0.00009 0.00028 0.00006 0.00034 2.01410 A7 2.03799 -0.00001 -0.00029 -0.00006 -0.00035 2.03764 A8 1.81625 -0.00020 -0.00036 -0.00004 -0.00039 1.81586 A9 1.81145 0.00017 0.00016 -0.00015 0.00001 1.81146 A10 1.90966 -0.00005 0.00007 -0.00010 -0.00002 1.90964 A11 1.79272 0.00007 -0.00015 -0.00005 -0.00019 1.79253 A12 2.03082 0.00002 0.00014 0.00017 0.00030 2.03112 A13 2.07443 -0.00002 0.00008 0.00012 0.00019 2.07463 A14 1.76850 0.00000 0.00000 -0.00004 -0.00004 1.76846 A15 1.76653 0.00001 -0.00004 0.00001 -0.00003 1.76651 A16 2.04162 -0.00001 0.00000 0.00005 0.00006 2.04168 A17 1.81145 -0.00001 0.00011 -0.00002 0.00009 1.81154 A18 2.01793 0.00000 -0.00003 -0.00005 -0.00008 2.01785 A19 2.01929 0.00001 -0.00004 0.00004 0.00000 2.01929 A20 1.96880 0.00028 -0.00003 0.00024 0.00021 1.96901 A21 2.22921 -0.00028 0.00058 0.00005 0.00062 2.22983 A22 2.09122 -0.00005 0.00001 0.00012 0.00013 2.09135 A23 2.07803 0.00002 -0.00011 0.00015 0.00004 2.07807 A24 1.89288 -0.00000 -0.00006 0.00018 0.00012 1.89300 A25 1.89379 -0.00002 0.00006 -0.00010 -0.00004 1.89374 A26 1.92305 0.00001 -0.00006 0.00005 -0.00001 1.92304 A27 1.93170 0.00000 -0.00001 0.00005 0.00004 1.93174 A28 1.93465 -0.00001 0.00018 -0.00013 0.00005 1.93470 A29 1.84448 0.00000 0.00008 -0.00026 -0.00018 1.84430 A30 1.93287 0.00003 -0.00002 0.00008 0.00007 1.93293 A31 2.14019 -0.00002 -0.00004 -0.00003 -0.00007 2.14012 A32 2.07104 0.00001 0.00000 0.00002 0.00002 2.07106 A33 2.07051 0.00001 0.00003 0.00001 0.00003 2.07054 A34 2.13013 -0.00001 -0.00003 -0.00001 -0.00004 2.13009 A35 2.07300 0.00000 -0.00001 -0.00001 -0.00002 2.07298 A36 2.07579 0.00001 -0.00002 0.00000 -0.00001 2.07578 A37 2.05428 0.00000 -0.00006 0.00002 -0.00003 2.05426 A38 2.13764 0.00000 0.00017 -0.00011 0.00007 2.13771 A39 2.09031 -0.00001 -0.00008 0.00010 0.00004 2.09035 A40 2.21990 0.00007 -0.00034 -0.00005 -0.00039 2.21951 A41 2.20629 -0.00006 0.00041 0.00003 0.00044 2.20673 A42 1.85261 -0.00001 0.00001 0.00001 0.00002 1.85263 A43 1.82807 -0.00003 0.00000 -0.00000 -0.00000 1.82807 A44 2.07526 0.00000 0.00006 -0.00002 0.00004 2.07530 A45 1.94689 -0.00000 -0.00002 -0.00004 -0.00006 1.94684 A46 1.82077 0.00001 -0.00008 0.00010 0.00002 1.82080 A47 1.96215 -0.00003 -0.00011 -0.00013 -0.00024 1.96191 A48 1.91680 0.00002 0.00022 0.00002 0.00023 1.91704 A49 1.92250 -0.00001 0.00013 -0.00015 -0.00001 1.92249 A50 1.91947 -0.00001 -0.00027 0.00012 -0.00015 1.91931 A51 1.91993 0.00001 0.00009 0.00005 0.00014 1.92007 A52 1.98170 -0.00003 -0.00011 -0.00002 -0.00013 1.98157 A53 1.91656 -0.00002 0.00005 -0.00001 0.00004 1.91660 A54 1.83668 0.00002 0.00012 -0.00003 0.00009 1.83677 A55 1.96650 0.00003 0.00013 -0.00010 0.00003 1.96653 A56 1.86253 0.00001 -0.00005 0.00008 0.00003 1.86256 A57 1.89239 -0.00000 -0.00014 0.00009 -0.00006 1.89233 A58 1.89879 -0.00001 -0.00002 -0.00001 -0.00003 1.89876 A59 1.91718 0.00000 0.00001 0.00004 0.00005 1.91723 A60 1.91282 -0.00000 -0.00004 -0.00001 -0.00005 1.91277 A61 1.90316 -0.00000 0.00006 -0.00006 0.00000 1.90316 A62 1.92454 0.00001 -0.00006 0.00002 -0.00003 1.92451 A63 1.90730 -0.00000 0.00004 0.00002 0.00006 1.90736 A64 1.94553 -0.00001 -0.00006 -0.00000 -0.00006 1.94546 A65 1.82789 0.00003 0.00005 -0.00005 0.00001 1.82790 A66 1.91054 -0.00002 0.00010 -0.00009 0.00001 1.91055 A67 1.93798 0.00002 -0.00028 0.00021 -0.00007 1.93791 A68 1.94375 -0.00003 0.00015 -0.00006 0.00009 1.94384 A69 1.89406 -0.00000 0.00004 -0.00002 0.00003 1.89409 A70 1.95772 0.00001 0.00004 -0.00000 0.00004 1.95776 A71 1.88866 -0.00000 -0.00005 -0.00001 -0.00006 1.88859 A72 1.88066 -0.00000 0.00002 0.00007 0.00008 1.88074 A73 1.93010 0.00000 -0.00005 0.00001 -0.00004 1.93005 A74 1.91402 -0.00001 0.00006 -0.00003 0.00002 1.91404 A75 1.89081 0.00000 -0.00002 -0.00002 -0.00004 1.89077 A76 1.97127 -0.00001 0.00005 -0.00007 -0.00002 1.97125 A77 1.89689 0.00000 0.00003 -0.00008 -0.00005 1.89684 A78 1.88621 0.00000 -0.00005 0.00012 0.00007 1.88628 A79 1.90713 0.00001 0.00003 0.00001 0.00004 1.90716 A80 1.91629 0.00000 -0.00001 0.00001 0.00000 1.91629 A81 1.88397 -0.00001 -0.00006 0.00002 -0.00004 1.88393 A82 1.88244 -0.00021 -0.00065 -0.00018 -0.00083 1.88161 A83 1.91426 0.00002 -0.00017 0.00015 -0.00002 1.91424 A84 1.89162 0.00011 0.00023 0.00019 0.00041 1.89203 A85 1.95921 0.00002 0.00002 -0.00023 -0.00021 1.95900 A86 1.91299 0.00008 0.00039 0.00016 0.00055 1.91354 A87 1.90216 -0.00002 0.00018 -0.00008 0.00011 1.90227 A88 1.93095 -0.00000 -0.00001 0.00002 0.00000 1.93095 A89 1.90710 -0.00000 0.00002 -0.00000 0.00002 1.90712 A90 1.91642 0.00000 0.00006 -0.00007 -0.00001 1.91640 A91 1.87934 0.00001 -0.00008 0.00004 -0.00004 1.87930 A92 1.95392 -0.00000 0.00006 -0.00003 0.00003 1.95395 A93 1.87442 -0.00000 -0.00005 0.00005 0.00000 1.87442 A94 1.94461 -0.00000 -0.00004 -0.00005 -0.00009 1.94453 A95 1.92645 0.00001 0.00003 0.00001 0.00005 1.92650 A96 1.93885 0.00001 -0.00002 0.00007 0.00005 1.93891 A97 1.88813 -0.00000 0.00008 0.00000 0.00009 1.88822 A98 1.87964 -0.00000 -0.00004 -0.00007 -0.00011 1.87953 A99 1.88400 -0.00000 -0.00002 0.00002 0.00001 1.88401 A100 1.94907 -0.00000 0.00004 -0.00008 -0.00003 1.94904 A101 1.92917 0.00000 -0.00008 -0.00001 -0.00008 1.92909 A102 1.93556 0.00001 0.00004 0.00007 0.00010 1.93566 A103 1.87692 -0.00000 -0.00005 -0.00001 -0.00005 1.87687 A104 1.89054 -0.00000 0.00003 -0.00001 0.00002 1.89056 A105 1.88009 -0.00000 0.00001 0.00004 0.00005 1.88013 A106 1.88073 -0.00005 0.00018 0.00014 0.00032 1.88105 A107 1.86295 -0.00001 0.00020 0.00012 0.00032 1.86328 A108 1.93039 0.00001 -0.00009 -0.00011 -0.00020 1.93019 A109 1.97493 0.00008 -0.00035 -0.00025 -0.00060 1.97433 A110 1.89837 -0.00001 -0.00005 0.00004 0.00000 1.89837 A111 1.91621 -0.00002 0.00011 0.00005 0.00016 1.91636 A112 1.93544 -0.00007 -0.00025 -0.00001 -0.00026 1.93518 A113 1.84315 -0.00000 -0.00005 -0.00006 -0.00010 1.84305 A114 1.88356 -0.00000 0.00013 -0.00019 -0.00006 1.88350 A115 1.96040 0.00007 0.00046 0.00021 0.00067 1.96107 A116 1.90478 -0.00000 -0.00018 0.00000 -0.00018 1.90460 A117 1.93461 -0.00000 -0.00011 0.00002 -0.00009 1.93452 A118 2.01732 -0.00001 -0.00006 -0.00014 -0.00020 2.01711 A119 1.97323 0.00002 0.00012 0.00011 0.00022 1.97345 A120 1.96028 0.00000 -0.00009 -0.00007 -0.00015 1.96012 A121 1.76065 0.00001 0.00012 0.00017 0.00030 1.76096 A122 1.87202 -0.00000 -0.00001 -0.00000 -0.00002 1.87200 A123 1.86399 -0.00002 -0.00007 -0.00004 -0.00011 1.86387 A124 1.92625 -0.00001 -0.00014 -0.00008 -0.00022 1.92602 A125 1.88677 0.00002 0.00005 -0.00002 0.00004 1.88681 A126 1.91615 -0.00000 0.00004 -0.00004 0.00000 1.91616 A127 1.78672 -0.00002 -0.00008 0.00006 -0.00001 1.78671 A128 1.98817 0.00001 0.00007 -0.00000 0.00007 1.98824 A129 1.95433 -0.00000 0.00005 0.00008 0.00012 1.95446 A130 2.12323 0.00000 -0.00013 0.00008 -0.00005 2.12317 A131 2.12556 -0.00003 0.00011 -0.00017 -0.00006 2.12550 A132 2.03439 0.00003 0.00002 0.00009 0.00011 2.03450 A133 2.13844 -0.00000 -0.00004 0.00002 -0.00002 2.13842 A134 2.12822 -0.00000 0.00000 0.00002 0.00002 2.12824 A135 2.01649 0.00000 0.00003 -0.00003 0.00000 2.01649 A136 2.07551 -0.00000 -0.00016 0.00005 -0.00011 2.07540 A137 2.14617 -0.00000 0.00018 -0.00007 0.00011 2.14629 A138 2.06150 0.00001 -0.00003 0.00002 -0.00000 2.06150 A139 2.23873 -0.00000 -0.00013 -0.00002 -0.00015 2.23858 A140 1.83996 0.00000 0.00004 -0.00001 0.00003 1.83999 A141 2.20445 0.00000 0.00008 0.00003 0.00012 2.20456 A142 2.32135 -0.00000 0.00013 0.00000 0.00013 2.32148 A143 1.92851 0.00001 -0.00005 0.00001 -0.00004 1.92846 A144 2.03333 -0.00001 -0.00007 -0.00002 -0.00009 2.03324 A145 1.97550 0.00003 0.00000 -0.00001 -0.00001 1.97550 A146 2.11364 -0.00002 -0.00001 0.00001 0.00001 2.11365 A147 2.19398 -0.00001 -0.00000 -0.00000 -0.00000 2.19398 A148 2.24491 0.00000 -0.00003 0.00002 -0.00001 2.24489 A149 2.01903 0.00000 0.00006 -0.00003 0.00003 2.01906 A150 2.01924 -0.00000 -0.00003 0.00002 -0.00001 2.01923 D1 3.05521 -0.00000 0.00175 0.00098 0.00272 3.05794 D2 0.97320 0.00000 0.00168 0.00103 0.00271 0.97591 D3 -1.12249 0.00000 0.00165 0.00099 0.00263 -1.11986 D4 -3.08698 -0.00015 0.00046 -0.00021 0.00024 -3.08674 D5 1.27225 -0.00005 0.00066 -0.00012 0.00053 1.27279 D6 -0.90932 -0.00009 0.00078 -0.00006 0.00072 -0.90860 D7 -0.41098 0.00006 0.00496 0.00253 0.00748 -0.40349 D8 1.48860 0.00001 0.00515 0.00256 0.00771 1.49631 D9 -2.52197 0.00002 0.00476 0.00241 0.00717 -2.51480 D10 -0.89951 -0.00008 -0.00114 -0.00008 -0.00122 -0.90073 D11 -2.82880 0.00009 -0.00105 -0.00020 -0.00124 -2.83005 D12 1.19600 0.00002 -0.00098 -0.00012 -0.00110 1.19490 D13 -3.13919 0.00008 -0.00058 -0.00019 -0.00077 -3.13995 D14 1.27362 0.00002 -0.00036 -0.00007 -0.00043 1.27319 D15 -0.95753 -0.00004 -0.00059 -0.00006 -0.00066 -0.95818 D16 2.06251 -0.00025 -0.00263 -0.00098 -0.00361 2.05890 D17 -2.33637 -0.00010 -0.00263 -0.00117 -0.00379 -2.34016 D18 -0.03949 -0.00005 -0.00255 -0.00093 -0.00348 -0.04296 D19 -0.83976 -0.00009 0.00016 0.00057 0.00072 -0.83904 D20 -2.72772 0.00005 0.00054 0.00067 0.00121 -2.72652 D21 1.28497 -0.00004 0.00043 0.00040 0.00082 1.28579 D22 -3.12983 -0.00000 0.00073 0.00052 0.00125 -3.12858 D23 -1.26740 -0.00001 0.00084 0.00049 0.00133 -1.26607 D24 0.94308 -0.00000 0.00076 0.00058 0.00135 0.94443 D25 -1.81950 0.00005 -0.00037 0.00027 -0.00010 -1.81960 D26 2.63670 0.00004 -0.00036 0.00028 -0.00008 2.63661 D27 0.40626 0.00004 -0.00038 0.00028 -0.00010 0.40616 D28 2.79892 0.00000 0.00038 0.00046 0.00084 2.79976 D29 -1.65579 -0.00000 0.00040 0.00042 0.00082 -1.65497 D30 0.57380 0.00000 0.00042 0.00036 0.00079 0.57459 D31 -2.07821 0.00006 0.00137 -0.00049 0.00089 -2.07732 D32 2.10795 0.00001 0.00171 -0.00071 0.00100 2.10895 D33 0.08010 0.00000 0.00159 -0.00063 0.00096 0.08106 D34 -2.78812 0.00003 -0.00517 -0.00239 -0.00756 -2.79567 D35 -0.64952 -0.00006 -0.00565 -0.00269 -0.00834 -0.65786 D36 1.42528 -0.00001 -0.00539 -0.00258 -0.00798 1.41730 D37 -1.48818 -0.00000 -0.00039 0.00032 -0.00006 -1.48825 D38 2.85400 0.00001 -0.00026 0.00030 0.00004 2.85405 D39 0.71749 0.00000 -0.00037 0.00024 -0.00014 0.71735 D40 -1.27273 0.00000 -0.00010 -0.00037 -0.00047 -1.27320 D41 0.94639 0.00000 0.00003 -0.00052 -0.00049 0.94590 D42 2.97981 -0.00000 -0.00005 -0.00044 -0.00049 2.97932 D43 1.11629 -0.00001 -0.00003 0.00020 0.00018 1.11647 D44 3.13291 0.00001 0.00018 0.00041 0.00059 3.13350 D45 -1.03936 0.00000 0.00011 0.00038 0.00049 -1.03886 D46 -2.36025 -0.00004 0.00230 0.00153 0.00383 -2.35642 D47 -0.23381 0.00002 0.00209 0.00139 0.00347 -0.23034 D48 1.84998 -0.00000 0.00230 0.00145 0.00375 1.85373 D49 1.94794 0.00002 -0.00157 -0.00087 -0.00244 1.94550 D50 -0.17995 -0.00002 -0.00195 -0.00109 -0.00304 -0.18298 D51 -2.24982 -0.00002 -0.00186 -0.00099 -0.00285 -2.25267 D52 -1.39446 -0.00001 0.00029 0.00033 0.00062 -1.39384 D53 2.76934 -0.00002 0.00019 0.00043 0.00062 2.76996 D54 0.72904 -0.00001 0.00027 0.00039 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-3.07839 -0.00001 -0.00027 0.00049 0.00022 -3.07817 D127 1.10662 -0.00001 -0.00037 0.00051 0.00014 1.10676 D128 -0.98260 -0.00001 -0.00036 0.00042 0.00006 -0.98254 D129 0.99859 0.00001 -0.00049 -0.00001 -0.00049 0.99810 D130 3.08739 0.00001 -0.00057 -0.00007 -0.00064 3.08676 D131 -1.11182 0.00001 -0.00058 0.00001 -0.00056 -1.11239 D132 -0.99560 -0.00001 -0.00036 -0.00021 -0.00057 -0.99617 D133 1.09320 -0.00001 -0.00044 -0.00027 -0.00071 1.09249 D134 -3.10602 -0.00001 -0.00045 -0.00019 -0.00064 -3.10665 D135 -3.11609 -0.00000 -0.00041 -0.00013 -0.00054 -3.11664 D136 -1.02729 -0.00000 -0.00049 -0.00019 -0.00069 -1.02798 D137 1.05668 -0.00000 -0.00050 -0.00011 -0.00061 1.05606 D138 -0.69251 0.00002 0.00031 -0.00009 0.00023 -0.69228 D139 2.44559 0.00002 0.00028 -0.00012 0.00016 2.44575 D140 1.53510 -0.00002 0.00031 -0.00019 0.00012 1.53522 D141 -1.60999 -0.00002 0.00028 -0.00023 0.00005 -1.60994 D142 -2.69058 0.00001 0.00022 -0.00009 0.00013 -2.69045 D143 0.44752 0.00001 0.00019 -0.00013 0.00006 0.44758 D144 3.08705 0.00000 0.00031 0.00023 0.00054 3.08759 D145 0.97694 -0.00000 0.00039 0.00024 0.00063 0.97756 D146 -1.10718 0.00000 0.00040 0.00028 0.00069 -1.10650 D147 -1.10539 -0.00000 0.00035 0.00024 0.00059 -1.10480 D148 3.06769 -0.00000 0.00042 0.00025 0.00067 3.06836 D149 0.98357 0.00000 0.00044 0.00029 0.00073 0.98430 D150 0.98881 0.00000 0.00041 0.00024 0.00064 0.98945 D151 -1.12131 0.00000 0.00048 0.00025 0.00073 -1.12058 D152 3.07776 0.00000 0.00049 0.00029 0.00079 3.07855 D153 -2.99383 -0.00000 0.00021 -0.00045 -0.00024 -2.99407 D154 -0.92763 0.00000 0.00012 -0.00040 -0.00027 -0.92790 D155 1.12399 -0.00000 0.00011 -0.00037 -0.00027 1.12372 D156 -0.88024 -0.00000 0.00031 -0.00060 -0.00029 -0.88053 D157 1.18597 -0.00000 0.00022 -0.00055 -0.00032 1.18564 D158 -3.04560 -0.00000 0.00021 -0.00053 -0.00032 -3.04592 D159 1.18291 -0.00000 0.00025 -0.00057 -0.00032 1.18259 D160 -3.03407 0.00000 0.00016 -0.00051 -0.00035 -3.03442 D161 -0.98246 0.00000 0.00014 -0.00049 -0.00035 -0.98280 D162 1.04038 -0.00010 0.00138 0.00092 0.00230 1.04268 D163 3.09818 -0.00010 0.00144 0.00098 0.00243 3.10061 D164 -1.03228 -0.00006 0.00148 0.00116 0.00264 -1.02964 D165 -1.07036 -0.00000 0.00200 0.00100 0.00300 -1.06736 D166 0.98745 -0.00000 0.00207 0.00106 0.00313 0.99058 D167 3.14017 0.00004 0.00211 0.00124 0.00335 -3.13967 D168 3.09644 -0.00005 0.00149 0.00114 0.00262 3.09907 D169 -1.12894 -0.00005 0.00156 0.00119 0.00275 -1.12618 D170 1.02379 -0.00000 0.00159 0.00138 0.00297 1.02675 D171 0.63761 -0.00001 0.00073 -0.00054 0.00019 0.63780 D172 -2.51283 -0.00001 0.00045 -0.00014 0.00031 -2.51252 D173 -1.44542 -0.00001 0.00076 -0.00057 0.00019 -1.44523 D174 1.68732 -0.00001 0.00048 -0.00017 0.00031 1.68763 D175 2.78132 -0.00001 0.00084 -0.00065 0.00020 2.78151 D176 -0.36912 -0.00001 0.00056 -0.00025 0.00031 -0.36881 D177 2.67864 0.00001 -0.00112 -0.00092 -0.00204 2.67660 D178 0.54430 -0.00001 -0.00132 -0.00109 -0.00241 0.54188 D179 -1.40322 -0.00000 -0.00129 -0.00112 -0.00241 -1.40563 D180 -1.53876 -0.00001 -0.00098 -0.00081 -0.00179 -1.54055 D181 2.61008 -0.00004 -0.00118 -0.00098 -0.00216 2.60793 D182 0.66257 -0.00002 -0.00115 -0.00101 -0.00215 0.66041 D183 0.58568 0.00001 -0.00120 -0.00089 -0.00209 0.58360 D184 -1.54866 -0.00001 -0.00140 -0.00106 -0.00246 -1.55111 D185 2.78701 0.00000 -0.00137 -0.00109 -0.00245 2.78456 D186 -1.48861 -0.00001 0.00106 0.00037 0.00143 -1.48718 D187 0.51648 0.00000 0.00102 0.00035 0.00137 0.51786 D188 2.62985 -0.00001 0.00106 0.00049 0.00155 2.63140 D189 2.68285 0.00003 0.00114 0.00030 0.00144 2.68428 D190 -1.59524 0.00005 0.00110 0.00028 0.00138 -1.59387 D191 0.51812 0.00004 0.00114 0.00042 0.00155 0.51968 D192 0.54693 -0.00001 0.00113 0.00012 0.00125 0.54818 D193 2.55202 -0.00000 0.00109 0.00010 0.00120 2.55322 D194 -1.61780 -0.00001 0.00113 0.00024 0.00137 -1.61643 D195 -0.75773 -0.00001 -0.00005 0.00035 0.00029 -0.75744 D196 -2.79144 0.00000 0.00012 0.00042 0.00054 -2.79090 D197 1.35523 0.00000 0.00007 0.00034 0.00040 1.35563 D198 1.40710 -0.00000 0.00002 0.00034 0.00036 1.40746 D199 -0.62660 0.00001 0.00020 0.00041 0.00060 -0.62600 D200 -2.76312 0.00001 0.00014 0.00033 0.00047 -2.76265 D201 -2.92240 -0.00001 0.00004 0.00039 0.00042 -2.92198 D202 1.32707 0.00000 0.00021 0.00046 0.00067 1.32774 D203 -0.80944 0.00000 0.00015 0.00038 0.00053 -0.80891 D204 0.00391 -0.00000 -0.00035 0.00030 -0.00004 0.00386 D205 -3.13456 -0.00000 -0.00004 0.00021 0.00018 -3.13439 D206 -3.13982 0.00000 -0.00028 0.00030 0.00003 -3.13980 D207 0.00489 -0.00000 0.00003 0.00021 0.00024 0.00514 D208 -0.00563 -0.00000 0.00009 -0.00016 -0.00007 -0.00570 D209 3.13353 0.00000 -0.00015 -0.00009 -0.00024 3.13328 D210 -3.13668 -0.00000 0.00016 -0.00007 0.00009 -3.13660 D211 0.00247 0.00000 -0.00008 -0.00000 -0.00008 0.00239 Item Value Threshold Converged? Maximum Force 0.000283 0.002500 YES RMS Force 0.000040 0.001667 YES Maximum Displacement 0.027624 0.010000 NO RMS Displacement 0.006799 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H36N7O16P3S)] Deg. of freedom 246 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -12.131104 -1.788792 -1.925256 2 15 0 0.778750 4.151897 -0.625351 3 15 0 3.331566 3.151621 -0.921538 4 15 0 8.097165 -1.755174 0.183460 5 8 0 1.927674 3.100573 -0.053226 6 8 0 -0.439834 4.025702 0.361120 7 8 0 4.264667 2.082612 -0.208535 8 8 0 6.539309 -2.140984 0.237739 9 8 0 0.291621 3.460235 -1.984426 10 8 0 3.991756 4.532630 -0.493485 11 8 0 8.715081 -2.785779 1.251660 12 8 0 8.524396 -2.376150 -1.241212 13 8 0 -1.392483 0.614873 2.551357 14 8 0 4.531879 -3.611932 -0.834775 15 8 0 4.049508 -0.504187 0.914181 16 8 0 1.367349 5.511144 -0.740445 17 8 0 3.032339 2.913259 -2.360951 18 8 0 8.444393 -0.330428 0.393281 19 8 0 -3.523046 -0.677952 1.280889 20 8 0 -8.852079 -0.438396 1.354936 21 7 0 -4.907149 0.872200 2.174479 22 7 0 -8.266511 -1.223753 -0.697711 23 7 0 -2.273432 -3.028132 0.061555 24 7 0 2.174136 -1.839172 0.579166 25 7 0 0.053556 -1.212150 0.980031 26 7 0 -0.616310 -4.448737 -0.727984 27 7 0 1.741631 -3.976771 -0.546651 28 6 0 -2.152204 2.304561 0.881799 29 6 0 -2.490988 1.363257 2.098532 30 6 0 -10.575273 -0.871922 -1.538548 31 6 0 -0.773692 2.899870 1.232309 32 6 0 -9.550863 -1.857812 -0.962801 33 6 0 -6.120146 0.081836 1.986346 34 6 0 4.729023 0.924742 -0.946584 35 6 0 -6.651930 0.134924 0.546883 36 6 0 -2.075155 1.536845 -0.450527 37 6 0 -3.200421 3.428159 0.782675 38 6 0 3.639234 -1.829604 0.650039 39 6 0 5.154079 -0.132079 0.064129 40 6 0 4.314641 -2.249598 -0.677613 41 6 0 5.614681 -1.437089 -0.611391 42 6 0 -3.679433 0.425007 1.810925 43 6 0 -8.024131 -0.531116 0.454812 44 6 0 -0.970326 -3.298683 -0.108638 45 6 0 1.369011 -2.842955 0.074368 46 6 0 0.060072 -2.432199 0.329144 47 6 0 1.322913 -0.899726 1.117685 48 6 0 0.680031 -4.712542 -0.907216 49 1 0 -12.856171 -0.709848 -2.288239 50 1 0 1.087597 3.251170 -2.532041 51 1 0 3.302376 5.241363 -0.549802 52 1 0 8.924473 -2.324033 2.080632 53 1 0 9.347582 -1.969453 -1.559942 54 1 0 -1.172690 -0.106716 1.914920 55 1 0 3.635136 -4.024234 -0.856075 56 1 0 -4.978660 1.766297 2.638740 57 1 0 -7.565037 -1.223897 -1.424438 58 1 0 -2.940681 -3.715914 -0.255292 59 1 0 -2.600343 -2.183444 0.526858 60 1 0 -2.760805 2.017921 2.939166 61 1 0 -10.777112 -0.094611 -0.797993 62 1 0 -10.185375 -0.409661 -2.450596 63 1 0 -0.772738 3.319574 2.241522 64 1 0 0.010328 2.148159 1.169848 65 1 0 -9.385377 -2.689385 -1.655605 66 1 0 -9.922540 -2.265253 -0.019226 67 1 0 -6.887888 0.452186 2.667873 68 1 0 -5.896826 -0.953092 2.260790 69 1 0 3.936216 0.568388 -1.609105 70 1 0 5.591277 1.223323 -1.551315 71 1 0 -6.769146 1.183755 0.242170 72 1 0 -5.927317 -0.324654 -0.133474 73 1 0 -3.259888 4.010328 1.711739 74 1 0 -1.382545 0.691823 -0.385333 75 1 0 -1.732808 2.197685 -1.251541 76 1 0 -3.055620 1.142071 -0.734907 77 1 0 -2.945283 4.120383 -0.024055 78 1 0 -4.193434 3.018492 0.568929 79 1 0 3.957991 -2.500443 1.457663 80 1 0 5.943645 0.276684 0.698738 81 1 0 3.713650 -1.823413 -1.500026 82 1 0 6.057632 -1.291836 -1.601021 83 1 0 1.704407 -0.005282 1.586900 84 1 0 0.905004 -5.648321 -1.413962 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0804410 0.0210697 0.0179189 808 basis functions, 1584 primitive gaussians, 808 cartesian basis functions 200 alpha electrons 200 beta electrons nuclear repulsion energy 7636.6821412699 Hartrees. NAtoms= 84 NActive= 84 NUniq= 84 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) (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) (A) (A) (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= 9.98D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -3831.30206869 A.U. after 10 cycles Convg = 0.2966D-08 -V/T = 2.0071 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000780921 RMS 0.000092529 Step number 94 out of a maximum of 457 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 4.92D+00 RLast= 2.82D-02 DXMaxT set to 2.50D-01 Eigenvalues --- 0.00001 0.00193 0.00210 0.00244 0.00271 Eigenvalues --- 0.00281 0.00292 0.00350 0.00402 0.00466 Eigenvalues --- 0.00536 0.00629 0.00719 0.00748 0.00825 Eigenvalues --- 0.01072 0.01194 0.01374 0.01480 0.01677 Eigenvalues --- 0.01808 0.01900 0.01999 0.02140 0.02202 Eigenvalues --- 0.02224 0.02234 0.02347 0.02426 0.02529 Eigenvalues --- 0.02595 0.02673 0.02711 0.02781 0.02820 Eigenvalues --- 0.02960 0.03087 0.03209 0.03412 0.03456 Eigenvalues --- 0.03678 0.03963 0.04076 0.04164 0.04348 Eigenvalues --- 0.04474 0.04512 0.04539 0.04618 0.04937 Eigenvalues --- 0.05015 0.05066 0.05176 0.05281 0.05356 Eigenvalues --- 0.05373 0.05412 0.05427 0.05455 0.05485 Eigenvalues --- 0.05514 0.05531 0.05570 0.05594 0.05650 Eigenvalues --- 0.05747 0.05774 0.05806 0.05909 0.06083 Eigenvalues --- 0.06099 0.06519 0.06770 0.06921 0.07487 Eigenvalues --- 0.07632 0.08670 0.09172 0.09235 0.09758 Eigenvalues --- 0.09794 0.09932 0.10327 0.10910 0.11765 Eigenvalues --- 0.12179 0.12319 0.12879 0.12983 0.13046 Eigenvalues --- 0.13268 0.13562 0.13780 0.13962 0.14078 Eigenvalues --- 0.14296 0.14499 0.15031 0.15531 0.15646 Eigenvalues --- 0.15790 0.15826 0.15906 0.15958 0.15985 Eigenvalues --- 0.16005 0.16015 0.16022 0.16032 0.16041 Eigenvalues --- 0.16093 0.16110 0.16134 0.16194 0.16235 Eigenvalues --- 0.16492 0.16590 0.16722 0.17288 0.17535 Eigenvalues --- 0.17674 0.18137 0.18372 0.18744 0.19660 Eigenvalues --- 0.20223 0.20441 0.21038 0.21104 0.21457 Eigenvalues --- 0.21853 0.21904 0.21991 0.22069 0.22216 Eigenvalues --- 0.22334 0.22685 0.22753 0.23021 0.23671 Eigenvalues --- 0.23845 0.24398 0.24899 0.24918 0.24997 Eigenvalues --- 0.25200 0.25280 0.25368 0.25587 0.25855 Eigenvalues --- 0.25963 0.26045 0.26367 0.26537 0.26725 Eigenvalues --- 0.27091 0.27196 0.27739 0.27858 0.28075 Eigenvalues --- 0.28150 0.29338 0.30214 0.30720 0.32422 Eigenvalues --- 0.33878 0.33955 0.34120 0.34159 0.34169 Eigenvalues --- 0.34218 0.34243 0.34285 0.34311 0.34345 Eigenvalues --- 0.34442 0.34460 0.34491 0.34506 0.34549 Eigenvalues --- 0.34579 0.34618 0.34642 0.34676 0.34908 Eigenvalues --- 0.35159 0.35267 0.35910 0.36566 0.37689 Eigenvalues --- 0.38450 0.38940 0.40139 0.40289 0.41760 Eigenvalues --- 0.42086 0.43843 0.44145 0.44341 0.45439 Eigenvalues --- 0.46746 0.47622 0.48250 0.49348 0.50496 Eigenvalues --- 0.50891 0.51258 0.51685 0.52382 0.52814 Eigenvalues --- 0.53439 0.53806 0.55280 0.55499 0.55914 Eigenvalues --- 0.57598 0.59484 0.61111 0.61431 0.62112 Eigenvalues --- 0.64192 0.65345 0.67354 0.69876 0.70700 Eigenvalues --- 0.75033 0.76405 0.76789 0.77994 0.78455 Eigenvalues --- 0.82249 0.86630 0.91554 0.93366 0.94174 Eigenvalues --- 0.96045 0.96455 0.98384 0.99912 1.00437 Eigenvalues --- 1.01243 1.01721 1.05653 1.12988 2.67723 Eigenvalues --- 23.029341000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.59226 1.65549 -0.09734 -1.61292 -0.76843 DIIS coeff's: 0.76965 1.39039 -0.92910 Cosine: 0.790 > 0.500 Length: 1.075 GDIIS step was calculated using 8 of the last 42 vectors. Iteration 1 RMS(Cart)= 0.01757061 RMS(Int)= 0.00004708 Iteration 2 RMS(Cart)= 0.00029877 RMS(Int)= 0.00000055 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000055 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.49002 0.00001 -0.00006 0.00002 -0.00003 3.48998 R2 2.55050 0.00000 0.00001 -0.00003 -0.00002 2.55048 R3 3.13526 -0.00009 -0.00019 -0.00041 -0.00060 3.13465 R4 2.97234 0.00005 0.00017 -0.00003 0.00014 2.97248 R5 3.02520 -0.00002 -0.00006 0.00005 -0.00001 3.02519 R6 2.80753 0.00002 -0.00002 0.00007 0.00005 2.80758 R7 3.12090 0.00009 0.00016 0.00030 0.00046 3.12136 R8 3.00094 0.00001 0.00022 0.00007 0.00029 3.00122 R9 3.00357 0.00000 0.00022 0.00008 0.00030 3.00387 R10 2.81453 0.00001 -0.00021 -0.00018 -0.00039 2.81413 R11 3.03459 0.00003 0.00007 -0.00012 -0.00006 3.03453 R12 3.03830 -0.00002 0.00002 -0.00010 -0.00008 3.03822 R13 3.04582 -0.00003 0.00010 0.00008 0.00018 3.04600 R14 2.79941 0.00000 -0.00001 -0.00002 -0.00002 2.79938 R15 2.76309 -0.00009 -0.00002 -0.00015 -0.00016 2.76293 R16 2.73913 0.00013 0.00004 -0.00002 0.00002 2.73914 R17 2.71978 -0.00001 0.00021 0.00005 0.00027 2.72004 R18 1.86803 -0.00004 -0.00009 -0.00023 -0.00032 1.86771 R19 1.87142 0.00009 -0.00033 0.00003 -0.00031 1.87111 R20 1.83629 0.00001 -0.00004 0.00000 -0.00004 1.83625 R21 1.83666 0.00001 -0.00003 -0.00001 -0.00004 1.83662 R22 2.65360 -0.00002 -0.00009 0.00000 -0.00008 2.65351 R23 1.86505 -0.00001 0.00001 0.00004 0.00005 1.86510 R24 2.62382 0.00002 -0.00000 0.00004 0.00004 2.62387 R25 1.86557 0.00001 -0.00004 -0.00005 -0.00008 1.86548 R26 2.66902 0.00018 -0.00012 -0.00006 -0.00018 2.66884 R27 2.72614 0.00014 -0.00042 0.00010 -0.00032 2.72582 R28 2.33128 -0.00009 0.00005 0.00002 0.00007 2.33135 R29 2.31776 0.00001 -0.00004 0.00001 -0.00003 2.31773 R30 2.75889 0.00002 0.00001 0.00002 0.00004 2.75893 R31 2.56296 0.00004 -0.00019 -0.00005 -0.00024 2.56272 R32 1.90859 -0.00001 0.00001 -0.00003 -0.00002 1.90857 R33 2.75269 0.00000 0.00003 0.00002 0.00006 2.75275 R34 2.58195 0.00000 -0.00002 0.00001 -0.00001 2.58194 R35 1.90872 0.00001 -0.00002 -0.00000 -0.00002 1.90869 R36 2.53551 -0.00002 -0.00022 0.00001 -0.00021 2.53530 R37 1.90727 -0.00000 0.00001 -0.00001 -0.00000 1.90727 R38 1.92425 -0.00004 0.00005 -0.00004 0.00001 1.92426 R39 2.77193 -0.00002 0.00008 0.00018 0.00026 2.77219 R40 2.61208 -0.00005 0.00002 -0.00005 -0.00003 2.61205 R41 2.60285 -0.00002 -0.00005 -0.00000 -0.00006 2.60279 R42 2.61317 0.00004 0.00015 0.00012 0.00028 2.61344 R43 2.48398 0.00007 0.00002 0.00004 0.00006 2.48404 R44 2.55745 -0.00001 0.00021 0.00001 0.00022 2.55767 R45 2.52278 -0.00003 -0.00015 -0.00002 -0.00017 2.52260 R46 2.54240 0.00001 -0.00002 -0.00001 -0.00004 2.54236 R47 2.53418 -0.00004 0.00012 -0.00003 0.00009 2.53427 R48 2.97670 -0.00001 -0.00015 -0.00033 -0.00047 2.97623 R49 2.91382 0.00000 -0.00013 0.00000 -0.00013 2.91369 R50 2.90945 -0.00000 -0.00005 -0.00000 -0.00006 2.90940 R51 2.90985 -0.00001 0.00003 0.00007 0.00010 2.90994 R52 2.91253 -0.00002 0.00022 0.00001 0.00024 2.91276 R53 2.07703 0.00001 -0.00003 0.00007 0.00003 2.07706 R54 2.89867 0.00000 -0.00003 -0.00001 -0.00004 2.89863 R55 2.06437 -0.00000 -0.00000 -0.00002 -0.00002 2.06435 R56 2.06797 -0.00000 -0.00000 -0.00001 -0.00001 2.06796 R57 2.06548 -0.00000 0.00006 0.00005 0.00010 2.06559 R58 2.05595 0.00001 0.00003 -0.00001 0.00002 2.05597 R59 2.06912 0.00000 -0.00004 -0.00003 -0.00007 2.06905 R60 2.06533 -0.00000 0.00006 0.00004 0.00010 2.06543 R61 2.90162 0.00000 -0.00008 -0.00002 -0.00010 2.90152 R62 2.06237 -0.00000 0.00000 0.00001 0.00001 2.06238 R63 2.06687 -0.00000 0.00001 0.00004 0.00005 2.06692 R64 2.87778 0.00003 0.00019 -0.00010 0.00009 2.87787 R65 2.06531 0.00000 -0.00001 0.00007 0.00006 2.06537 R66 2.06865 -0.00001 -0.00005 -0.00004 -0.00010 2.06856 R67 2.88765 -0.00001 0.00006 -0.00004 0.00001 2.88766 R68 2.07581 -0.00000 0.00000 -0.00000 -0.00000 2.07581 R69 2.06937 0.00000 0.00000 -0.00003 -0.00003 2.06934 R70 2.06838 -0.00000 -0.00000 0.00001 0.00001 2.06839 R71 2.06624 0.00000 0.00006 0.00005 0.00011 2.06635 R72 2.06839 0.00000 0.00000 -0.00002 -0.00001 2.06838 R73 2.07493 0.00001 -0.00001 0.00003 0.00002 2.07495 R74 2.06585 -0.00000 -0.00001 0.00001 0.00000 2.06585 R75 2.06974 -0.00000 -0.00006 -0.00005 -0.00011 2.06963 R76 2.92464 -0.00006 0.00033 0.00026 0.00059 2.92523 R77 2.07344 -0.00000 -0.00005 -0.00008 -0.00013 2.07331 R78 2.91014 -0.00002 -0.00010 -0.00010 -0.00020 2.90993 R79 2.06424 -0.00000 0.00007 -0.00000 0.00006 2.06431 R80 2.89977 -0.00017 -0.00022 -0.00007 -0.00029 2.89948 R81 2.08658 -0.00000 0.00007 -0.00005 0.00002 2.08660 R82 2.06722 0.00000 -0.00005 -0.00000 -0.00005 2.06717 R83 2.67526 0.00006 0.00002 0.00003 0.00004 2.67530 R84 2.63680 -0.00006 -0.00001 0.00003 0.00002 2.63681 R85 2.04032 -0.00001 0.00003 0.00001 0.00004 2.04036 R86 2.05545 -0.00000 -0.00001 0.00000 -0.00000 2.05545 A1 1.68304 0.00000 -0.00009 -0.00000 -0.00010 1.68295 A2 1.84356 0.00038 0.00028 0.00006 0.00034 1.84390 A3 1.80256 -0.00006 0.00045 0.00029 0.00075 1.80331 A4 1.90933 -0.00012 -0.00015 0.00018 0.00002 1.90935 A5 1.83592 0.00010 -0.00074 -0.00058 -0.00131 1.83461 A6 2.01410 -0.00027 0.00025 0.00067 0.00092 2.01502 A7 2.03764 0.00003 -0.00004 -0.00061 -0.00065 2.03699 A8 1.81586 0.00049 -0.00028 -0.00051 -0.00078 1.81507 A9 1.81146 -0.00035 0.00027 -0.00022 0.00005 1.81151 A10 1.90964 0.00009 0.00017 0.00004 0.00022 1.90986 A11 1.79253 -0.00015 -0.00021 -0.00032 -0.00054 1.79199 A12 2.03112 -0.00007 -0.00011 0.00063 0.00052 2.03164 A13 2.07463 0.00001 0.00014 0.00020 0.00033 2.07496 A14 1.76846 0.00001 -0.00004 -0.00006 -0.00010 1.76836 A15 1.76651 -0.00000 -0.00007 -0.00012 -0.00019 1.76632 A16 2.04168 -0.00001 0.00007 0.00024 0.00031 2.04199 A17 1.81154 -0.00002 0.00027 0.00012 0.00039 1.81193 A18 2.01785 0.00000 -0.00014 -0.00017 -0.00031 2.01754 A19 2.01929 0.00001 -0.00006 -0.00001 -0.00007 2.01922 A20 1.96901 -0.00057 0.00054 -0.00024 0.00031 1.96932 A21 2.22983 0.00078 0.00041 0.00073 0.00114 2.23097 A22 2.09135 0.00012 -0.00025 0.00052 0.00027 2.09162 A23 2.07807 0.00004 -0.00020 0.00024 0.00005 2.07812 A24 1.89300 -0.00001 0.00019 0.00009 0.00028 1.89328 A25 1.89374 -0.00001 0.00019 -0.00019 -0.00000 1.89374 A26 1.92304 0.00001 -0.00015 0.00000 -0.00015 1.92289 A27 1.93174 0.00000 0.00008 0.00001 0.00009 1.93183 A28 1.93470 0.00003 0.00046 -0.00002 0.00044 1.93514 A29 1.84430 0.00001 -0.00021 -0.00019 -0.00040 1.84389 A30 1.93293 -0.00010 0.00017 0.00012 0.00029 1.93322 A31 2.14012 -0.00001 0.00009 -0.00021 -0.00012 2.14000 A32 2.07106 0.00000 -0.00010 0.00009 -0.00000 2.07106 A33 2.07054 0.00000 -0.00002 0.00010 0.00007 2.07062 A34 2.13009 -0.00001 -0.00001 -0.00006 -0.00007 2.13002 A35 2.07298 -0.00000 -0.00002 -0.00004 -0.00006 2.07293 A36 2.07578 0.00001 -0.00005 -0.00001 -0.00006 2.07572 A37 2.05426 -0.00000 -0.00007 -0.00006 -0.00013 2.05413 A38 2.13771 -0.00000 0.00013 0.00009 0.00022 2.13794 A39 2.09035 0.00001 -0.00003 0.00003 0.00000 2.09035 A40 2.21951 -0.00032 -0.00050 -0.00041 -0.00091 2.21860 A41 2.20673 0.00030 0.00058 0.00053 0.00111 2.20785 A42 1.85263 0.00002 0.00004 0.00003 0.00007 1.85270 A43 1.82807 0.00003 0.00002 -0.00002 -0.00000 1.82807 A44 2.07530 0.00000 0.00007 0.00005 0.00012 2.07542 A45 1.94684 0.00002 -0.00006 -0.00009 -0.00015 1.94668 A46 1.82080 0.00001 -0.00020 0.00015 -0.00005 1.82074 A47 1.96191 0.00004 0.00005 -0.00040 -0.00034 1.96157 A48 1.91704 -0.00004 0.00004 0.00045 0.00049 1.91752 A49 1.92249 0.00000 0.00004 -0.00020 -0.00017 1.92232 A50 1.91931 -0.00002 0.00005 -0.00031 -0.00026 1.91906 A51 1.92007 0.00001 0.00002 0.00029 0.00031 1.92038 A52 1.98157 -0.00001 0.00004 -0.00033 -0.00030 1.98127 A53 1.91660 0.00002 0.00028 -0.00009 0.00019 1.91679 A54 1.83677 0.00000 -0.00000 0.00032 0.00032 1.83709 A55 1.96653 0.00002 -0.00006 0.00015 0.00009 1.96662 A56 1.86256 -0.00001 -0.00019 0.00011 -0.00007 1.86249 A57 1.89233 -0.00003 -0.00009 -0.00014 -0.00023 1.89211 A58 1.89876 -0.00001 0.00001 -0.00008 -0.00007 1.89870 A59 1.91723 0.00000 0.00007 0.00012 0.00019 1.91742 A60 1.91277 0.00000 -0.00009 -0.00006 -0.00015 1.91262 A61 1.90316 -0.00000 0.00003 -0.00003 -0.00000 1.90316 A62 1.92451 0.00001 -0.00010 -0.00002 -0.00012 1.92439 A63 1.90736 -0.00000 0.00007 0.00008 0.00016 1.90752 A64 1.94546 -0.00014 0.00017 -0.00024 -0.00007 1.94540 A65 1.82790 0.00000 -0.00004 0.00004 0.00000 1.82790 A66 1.91055 0.00010 0.00006 -0.00005 0.00001 1.91056 A67 1.93791 -0.00006 -0.00012 -0.00006 -0.00018 1.93773 A68 1.94384 0.00011 0.00011 0.00014 0.00025 1.94409 A69 1.89409 -0.00001 -0.00020 0.00017 -0.00003 1.89406 A70 1.95776 0.00001 -0.00000 0.00006 0.00005 1.95782 A71 1.88859 -0.00001 -0.00008 -0.00002 -0.00011 1.88849 A72 1.88074 0.00000 0.00010 0.00007 0.00018 1.88092 A73 1.93005 0.00000 -0.00006 -0.00006 -0.00012 1.92993 A74 1.91404 -0.00001 0.00012 -0.00001 0.00010 1.91415 A75 1.89077 0.00000 -0.00007 -0.00003 -0.00011 1.89066 A76 1.97125 -0.00001 0.00001 -0.00006 -0.00005 1.97120 A77 1.89684 0.00000 -0.00010 -0.00005 -0.00015 1.89669 A78 1.88628 0.00000 0.00012 0.00013 0.00025 1.88653 A79 1.90716 0.00001 0.00003 0.00003 0.00006 1.90722 A80 1.91629 0.00001 0.00000 -0.00002 -0.00001 1.91628 A81 1.88393 -0.00000 -0.00006 -0.00003 -0.00009 1.88383 A82 1.88161 0.00012 -0.00107 -0.00176 -0.00284 1.87877 A83 1.91424 0.00012 0.00012 0.00015 0.00027 1.91451 A84 1.89203 -0.00021 0.00045 0.00081 0.00126 1.89329 A85 1.95900 0.00005 0.00001 -0.00024 -0.00023 1.95877 A86 1.91354 -0.00009 0.00040 0.00088 0.00128 1.91482 A87 1.90227 0.00001 0.00010 0.00019 0.00029 1.90256 A88 1.93095 -0.00000 0.00006 -0.00010 -0.00004 1.93091 A89 1.90712 -0.00000 0.00006 -0.00005 0.00001 1.90714 A90 1.91640 0.00000 0.00001 -0.00005 -0.00004 1.91636 A91 1.87930 0.00001 -0.00020 0.00006 -0.00014 1.87916 A92 1.95395 -0.00000 0.00001 0.00011 0.00012 1.95407 A93 1.87442 0.00000 0.00005 0.00004 0.00009 1.87452 A94 1.94453 -0.00000 -0.00005 -0.00017 -0.00022 1.94431 A95 1.92650 0.00000 -0.00011 0.00009 -0.00002 1.92648 A96 1.93891 0.00000 0.00009 0.00010 0.00019 1.93910 A97 1.88822 -0.00000 0.00012 0.00011 0.00023 1.88845 A98 1.87953 0.00000 -0.00016 -0.00011 -0.00027 1.87927 A99 1.88401 -0.00000 0.00010 -0.00002 0.00008 1.88409 A100 1.94904 -0.00000 0.00000 0.00000 0.00000 1.94904 A101 1.92909 0.00000 -0.00011 -0.00011 -0.00022 1.92887 A102 1.93566 0.00001 -0.00002 0.00018 0.00016 1.93582 A103 1.87687 -0.00000 -0.00005 -0.00006 -0.00011 1.87676 A104 1.89056 -0.00000 0.00006 -0.00000 0.00005 1.89061 A105 1.88013 -0.00000 0.00013 -0.00000 0.00012 1.88026 A106 1.88105 0.00026 0.00017 0.00053 0.00070 1.88175 A107 1.86328 0.00004 0.00023 0.00039 0.00062 1.86389 A108 1.93019 -0.00008 -0.00012 -0.00033 -0.00045 1.92974 A109 1.97433 -0.00029 -0.00082 -0.00072 -0.00154 1.97279 A110 1.89837 0.00002 0.00013 -0.00001 0.00011 1.89848 A111 1.91636 0.00005 0.00040 0.00015 0.00056 1.91692 A112 1.93518 0.00005 -0.00020 -0.00076 -0.00096 1.93421 A113 1.84305 -0.00003 0.00005 -0.00014 -0.00009 1.84296 A114 1.88350 0.00006 0.00005 -0.00009 -0.00003 1.88347 A115 1.96107 0.00005 0.00094 0.00109 0.00203 1.96310 A116 1.90460 -0.00006 -0.00054 -0.00011 -0.00064 1.90396 A117 1.93452 -0.00007 -0.00032 -0.00004 -0.00036 1.93416 A118 2.01711 0.00001 -0.00009 -0.00028 -0.00037 2.01674 A119 1.97345 -0.00004 0.00016 0.00038 0.00054 1.97399 A120 1.96012 -0.00000 -0.00008 -0.00028 -0.00036 1.95976 A121 1.76096 0.00000 0.00040 0.00044 0.00084 1.76180 A122 1.87200 0.00000 -0.00024 0.00003 -0.00022 1.87178 A123 1.86387 0.00004 -0.00012 -0.00024 -0.00036 1.86352 A124 1.92602 -0.00004 -0.00032 -0.00016 -0.00048 1.92554 A125 1.88681 -0.00007 0.00014 -0.00001 0.00013 1.88694 A126 1.91616 0.00002 0.00008 -0.00013 -0.00005 1.91611 A127 1.78671 0.00012 0.00002 0.00003 0.00005 1.78676 A128 1.98824 -0.00003 0.00002 0.00016 0.00018 1.98841 A129 1.95446 -0.00001 0.00006 0.00012 0.00019 1.95464 A130 2.12317 -0.00003 -0.00006 -0.00010 -0.00017 2.12301 A131 2.12550 0.00002 0.00004 -0.00014 -0.00010 2.12540 A132 2.03450 0.00001 0.00002 0.00025 0.00027 2.03477 A133 2.13842 -0.00000 -0.00000 -0.00001 -0.00002 2.13841 A134 2.12824 -0.00001 0.00009 -0.00003 0.00006 2.12830 A135 2.01649 0.00001 -0.00009 0.00004 -0.00005 2.01644 A136 2.07540 -0.00006 -0.00024 -0.00010 -0.00034 2.07506 A137 2.14629 0.00004 0.00029 0.00008 0.00038 2.14666 A138 2.06150 0.00002 -0.00005 0.00001 -0.00004 2.06146 A139 2.23858 -0.00008 -0.00017 -0.00020 -0.00037 2.23821 A140 1.83999 0.00006 0.00003 0.00003 0.00006 1.84004 A141 2.20456 0.00003 0.00014 0.00017 0.00031 2.20487 A142 2.32148 0.00010 0.00014 0.00018 0.00032 2.32180 A143 1.92846 -0.00005 -0.00007 -0.00004 -0.00011 1.92836 A144 2.03324 -0.00005 -0.00008 -0.00014 -0.00021 2.03303 A145 1.97550 -0.00006 -0.00002 0.00000 -0.00001 1.97548 A146 2.11365 0.00003 -0.00003 0.00006 0.00003 2.11368 A147 2.19398 0.00003 0.00004 -0.00006 -0.00002 2.19396 A148 2.24489 -0.00002 -0.00004 0.00000 -0.00003 2.24486 A149 2.01906 0.00001 0.00006 0.00001 0.00007 2.01913 A150 2.01923 0.00001 -0.00003 -0.00002 -0.00004 2.01919 D1 3.05794 -0.00001 0.00505 0.00314 0.00819 3.06613 D2 0.97591 -0.00000 0.00496 0.00316 0.00812 0.98403 D3 -1.11986 -0.00000 0.00488 0.00302 0.00791 -1.11195 D4 -3.08674 0.00039 -0.00088 0.00075 -0.00013 -3.08687 D5 1.27279 0.00017 -0.00035 0.00125 0.00090 1.27369 D6 -0.90860 0.00023 -0.00049 0.00170 0.00121 -0.90739 D7 -0.40349 -0.00002 0.00801 0.01155 0.01956 -0.38393 D8 1.49631 0.00010 0.00834 0.01168 0.02001 1.51632 D9 -2.51480 0.00002 0.00785 0.01087 0.01872 -2.49608 D10 -0.90073 0.00022 -0.00131 -0.00245 -0.00376 -0.90449 D11 -2.83005 -0.00022 -0.00153 -0.00243 -0.00395 -2.83400 D12 1.19490 0.00004 -0.00120 -0.00236 -0.00356 1.19134 D13 -3.13995 -0.00013 0.00056 -0.00074 -0.00018 -3.14014 D14 1.27319 -0.00002 0.00079 -0.00014 0.00065 1.27384 D15 -0.95818 0.00014 0.00035 -0.00026 0.00009 -0.95809 D16 2.05890 0.00056 -0.00292 -0.00489 -0.00780 2.05109 D17 -2.34016 0.00029 -0.00278 -0.00540 -0.00818 -2.34834 D18 -0.04296 0.00013 -0.00287 -0.00494 -0.00781 -0.05078 D19 -0.83904 0.00014 0.00043 0.00026 0.00069 -0.83835 D20 -2.72652 -0.00023 0.00071 0.00099 0.00170 -2.72482 D21 1.28579 -0.00001 0.00095 0.00026 0.00122 1.28701 D22 -3.12858 -0.00000 0.00158 0.00237 0.00396 -3.12462 D23 -1.26607 -0.00002 0.00184 0.00245 0.00429 -1.26178 D24 0.94443 -0.00001 0.00175 0.00249 0.00424 0.94867 D25 -1.81960 0.00004 -0.00179 -0.00066 -0.00245 -1.82205 D26 2.63661 0.00004 -0.00177 -0.00055 -0.00232 2.63430 D27 0.40616 0.00004 -0.00181 -0.00051 -0.00233 0.40383 D28 2.79976 -0.00001 0.00131 0.00103 0.00235 2.80210 D29 -1.65497 -0.00000 0.00132 0.00096 0.00228 -1.65269 D30 0.57459 -0.00000 0.00131 0.00083 0.00214 0.57673 D31 -2.07732 -0.00019 -0.00042 0.00067 0.00025 -2.07708 D32 2.10895 -0.00005 -0.00035 0.00085 0.00050 2.10945 D33 0.08106 -0.00008 -0.00012 0.00065 0.00053 0.08159 D34 -2.79567 -0.00021 -0.00895 -0.01102 -0.01997 -2.81564 D35 -0.65786 -0.00000 -0.00953 -0.01233 -0.02186 -0.67972 D36 1.41730 -0.00005 -0.00907 -0.01153 -0.02060 1.39670 D37 -1.48825 0.00005 -0.00100 0.00087 -0.00013 -1.48838 D38 2.85405 -0.00004 -0.00093 0.00092 -0.00001 2.85403 D39 0.71735 0.00000 -0.00115 0.00086 -0.00029 0.71707 D40 -1.27320 -0.00002 0.00101 -0.00222 -0.00121 -1.27441 D41 0.94590 0.00002 0.00119 -0.00235 -0.00117 0.94473 D42 2.97932 -0.00001 0.00122 -0.00238 -0.00117 2.97815 D43 1.11647 0.00001 -0.00015 0.00088 0.00073 1.11720 D44 3.13350 -0.00001 0.00043 0.00154 0.00197 3.13547 D45 -1.03886 0.00001 0.00033 0.00131 0.00163 -1.03723 D46 -2.35642 0.00016 0.00403 0.00452 0.00854 -2.34788 D47 -0.23034 -0.00001 0.00328 0.00417 0.00745 -0.22289 D48 1.85373 0.00003 0.00384 0.00440 0.00824 1.86197 D49 1.94550 0.00012 -0.00151 -0.00272 -0.00423 1.94128 D50 -0.18298 0.00005 -0.00257 -0.00352 -0.00608 -0.18907 D51 -2.25267 0.00012 -0.00225 -0.00335 -0.00560 -2.25827 D52 -1.39384 -0.00001 0.00153 0.00068 0.00221 -1.39163 D53 2.76996 -0.00001 0.00156 0.00072 0.00228 2.77224 D54 0.72970 -0.00001 0.00162 0.00071 0.00234 0.73203 D55 1.80665 -0.00001 0.00206 0.00115 0.00321 1.80985 D56 -0.31274 -0.00001 0.00209 0.00118 0.00327 -0.30947 D57 -2.35300 -0.00001 0.00215 0.00118 0.00333 -2.34967 D58 0.01650 0.00000 0.00026 0.00011 0.00037 0.01687 D59 -3.12153 -0.00000 0.00064 -0.00004 0.00060 -3.12093 D60 3.09922 -0.00000 -0.00028 -0.00035 -0.00063 3.09859 D61 -0.03882 -0.00001 0.00011 -0.00050 -0.00040 -0.03921 D62 1.45465 -0.00001 -0.00276 -0.00272 -0.00547 1.44917 D63 -2.69476 -0.00000 -0.00289 -0.00277 -0.00566 -2.70042 D64 -0.65379 -0.00000 -0.00297 -0.00279 -0.00575 -0.65955 D65 -1.58582 -0.00001 -0.00189 -0.00146 -0.00335 -1.58917 D66 0.54796 -0.00000 -0.00202 -0.00152 -0.00354 0.54442 D67 2.58893 -0.00000 -0.00210 -0.00153 -0.00363 2.58530 D68 0.04478 -0.00001 0.00113 0.00045 0.00158 0.04636 D69 -3.08802 -0.00001 0.00126 0.00027 0.00153 -3.08649 D70 3.08509 -0.00001 0.00026 -0.00081 -0.00055 3.08454 D71 -0.04771 -0.00001 0.00039 -0.00099 -0.00060 -0.04831 D72 0.03546 -0.00001 -0.00077 -0.00010 -0.00087 0.03460 D73 -3.10821 -0.00001 -0.00089 -0.00024 -0.00113 -3.10935 D74 3.13228 0.00002 0.00005 0.00164 0.00169 3.13396 D75 -0.01140 0.00002 -0.00008 0.00150 0.00142 -0.00998 D76 2.88789 -0.00001 0.00180 -0.00030 0.00150 2.88939 D77 0.83220 -0.00006 0.00188 -0.00070 0.00118 0.83338 D78 -1.30202 0.00006 0.00182 -0.00040 0.00142 -1.30060 D79 -0.36738 -0.00001 0.00343 0.00162 0.00506 -0.36232 D80 -2.42307 -0.00007 0.00352 0.00122 0.00474 -2.41833 D81 1.72590 0.00005 0.00346 0.00152 0.00498 1.73088 D82 -0.09351 0.00001 0.00116 0.00156 0.00271 -0.09080 D83 3.05905 0.00001 0.00124 0.00183 0.00308 3.06213 D84 -3.13996 -0.00000 -0.00025 -0.00009 -0.00034 -3.14029 D85 0.01261 -0.00000 -0.00016 0.00019 0.00003 0.01264 D86 -3.06375 0.00003 -0.00130 -0.00151 -0.00281 -3.06656 D87 0.08893 0.00002 -0.00099 -0.00136 -0.00235 0.08658 D88 -0.01639 0.00000 0.00001 0.00005 0.00007 -0.01632 D89 3.13628 -0.00000 0.00033 0.00020 0.00053 3.13682 D90 3.14087 -0.00000 0.00033 0.00068 0.00101 -3.14130 D91 -0.00392 -0.00001 -0.00024 0.00039 0.00015 -0.00377 D92 0.01255 0.00000 0.00014 -0.00027 -0.00014 0.01241 D93 -3.14073 0.00001 -0.00020 -0.00043 -0.00062 -3.14135 D94 3.13195 0.00000 -0.00048 -0.00041 -0.00089 3.13107 D95 -0.00766 0.00000 -0.00036 -0.00027 -0.00063 -0.00829 D96 0.00314 0.00000 0.00020 -0.00046 -0.00026 0.00288 D97 -3.13733 0.00000 0.00003 0.00050 0.00053 -3.13680 D98 -3.13506 -0.00000 0.00006 0.00004 0.00010 -3.13496 D99 -0.00660 -0.00000 -0.00005 -0.00029 -0.00034 -0.00694 D100 0.00392 -0.00000 0.00002 0.00072 0.00074 0.00466 D101 -3.13879 -0.00000 0.00018 -0.00024 -0.00006 -3.13885 D102 -0.72362 -0.00002 -0.00344 -0.00418 -0.00762 -0.73124 D103 -2.91638 -0.00006 -0.00381 -0.00391 -0.00771 -2.92409 D104 1.29184 -0.00003 -0.00354 -0.00390 -0.00744 1.28440 D105 1.35913 0.00001 -0.00350 -0.00454 -0.00804 1.35109 D106 -0.83364 -0.00003 -0.00386 -0.00427 -0.00813 -0.84177 D107 -2.90860 -0.00000 -0.00359 -0.00426 -0.00785 -2.91645 D108 -2.78010 0.00001 -0.00341 -0.00412 -0.00752 -2.78763 D109 1.31032 -0.00003 -0.00377 -0.00384 -0.00762 1.30270 D110 -0.76465 0.00001 -0.00351 -0.00383 -0.00734 -0.77199 D111 -2.91632 0.00014 0.00064 -0.00162 -0.00098 -2.91730 D112 -0.88551 0.00002 0.00063 -0.00175 -0.00113 -0.88663 D113 1.22748 0.00004 0.00036 -0.00148 -0.00112 1.22636 D114 1.25762 0.00009 0.00068 -0.00113 -0.00045 1.25717 D115 -2.99475 -0.00003 0.00066 -0.00127 -0.00060 -2.99535 D116 -0.88176 -0.00001 0.00040 -0.00099 -0.00060 -0.88236 D117 -0.86140 0.00009 0.00060 -0.00116 -0.00056 -0.86196 D118 1.16941 -0.00003 0.00059 -0.00130 -0.00071 1.16870 D119 -3.00079 -0.00001 0.00032 -0.00102 -0.00071 -3.00149 D120 -0.93592 -0.00002 0.00048 0.00109 0.00157 -0.93435 D121 -3.03418 -0.00002 0.00043 0.00100 0.00144 -3.03274 D122 1.15971 -0.00002 0.00032 0.00091 0.00122 1.16093 D123 1.08644 0.00002 0.00028 0.00091 0.00119 1.08763 D124 -1.01181 0.00002 0.00024 0.00082 0.00105 -1.01076 D125 -3.10111 0.00002 0.00012 0.00072 0.00084 -3.10027 D126 -3.07817 0.00000 0.00038 0.00058 0.00096 -3.07721 D127 1.10676 0.00000 0.00033 0.00049 0.00082 1.10758 D128 -0.98254 0.00000 0.00022 0.00039 0.00061 -0.98193 D129 0.99810 -0.00002 -0.00020 -0.00068 -0.00088 0.99722 D130 3.08676 -0.00002 -0.00033 -0.00083 -0.00117 3.08559 D131 -1.11239 -0.00001 -0.00026 -0.00080 -0.00106 -1.11345 D132 -0.99617 0.00001 -0.00001 -0.00094 -0.00094 -0.99711 D133 1.09249 0.00000 -0.00014 -0.00109 -0.00123 1.09126 D134 -3.10665 0.00001 -0.00007 -0.00106 -0.00112 -3.10777 D135 -3.11664 0.00001 -0.00010 -0.00067 -0.00077 -3.11740 D136 -1.02798 0.00001 -0.00023 -0.00083 -0.00105 -1.02903 D137 1.05606 0.00001 -0.00015 -0.00079 -0.00095 1.05512 D138 -0.69228 -0.00001 -0.00031 0.00087 0.00056 -0.69172 D139 2.44575 -0.00001 -0.00069 0.00102 0.00033 2.44607 D140 1.53522 0.00001 -0.00008 0.00047 0.00039 1.53560 D141 -1.60994 0.00001 -0.00047 0.00062 0.00015 -1.60978 D142 -2.69045 -0.00001 -0.00041 0.00061 0.00020 -2.69025 D143 0.44758 -0.00000 -0.00079 0.00076 -0.00003 0.44755 D144 3.08759 0.00000 0.00068 0.00085 0.00153 3.08912 D145 0.97756 -0.00000 0.00083 0.00088 0.00171 0.97928 D146 -1.10650 0.00000 0.00089 0.00097 0.00186 -1.10464 D147 -1.10480 -0.00000 0.00079 0.00093 0.00172 -1.10308 D148 3.06836 -0.00000 0.00094 0.00096 0.00190 3.07026 D149 0.98430 -0.00000 0.00099 0.00105 0.00204 0.98634 D150 0.98945 -0.00000 0.00084 0.00099 0.00183 0.99129 D151 -1.12058 -0.00000 0.00099 0.00103 0.00202 -1.11856 D152 3.07855 0.00000 0.00105 0.00111 0.00216 3.08071 D153 -2.99407 -0.00001 -0.00005 -0.00062 -0.00067 -2.99474 D154 -0.92790 -0.00000 -0.00022 -0.00064 -0.00087 -0.92876 D155 1.12372 -0.00000 -0.00011 -0.00065 -0.00077 1.12295 D156 -0.88053 -0.00000 -0.00015 -0.00071 -0.00086 -0.88139 D157 1.18564 0.00000 -0.00033 -0.00073 -0.00105 1.18459 D158 -3.04592 -0.00000 -0.00022 -0.00074 -0.00096 -3.04688 D159 1.18259 -0.00000 -0.00021 -0.00074 -0.00095 1.18164 D160 -3.03442 0.00000 -0.00038 -0.00076 -0.00114 -3.03557 D161 -0.98280 0.00000 -0.00028 -0.00077 -0.00104 -0.98385 D162 1.04268 0.00031 0.00142 0.00341 0.00484 1.04751 D163 3.10061 0.00033 0.00196 0.00343 0.00540 3.10601 D164 -1.02964 0.00024 0.00182 0.00404 0.00586 -1.02378 D165 -1.06736 0.00005 0.00198 0.00455 0.00653 -1.06082 D166 0.99058 0.00008 0.00252 0.00457 0.00709 0.99767 D167 -3.13967 -0.00002 0.00237 0.00518 0.00756 -3.13211 D168 3.09907 0.00008 0.00157 0.00385 0.00542 3.10449 D169 -1.12618 0.00010 0.00211 0.00387 0.00598 -1.12020 D170 1.02675 0.00000 0.00196 0.00448 0.00645 1.03320 D171 0.63780 -0.00001 0.00016 0.00144 0.00161 0.63941 D172 -2.51252 -0.00001 0.00003 0.00162 0.00165 -2.51087 D173 -1.44523 -0.00000 0.00018 0.00152 0.00170 -1.44353 D174 1.68763 -0.00001 0.00005 0.00170 0.00175 1.68938 D175 2.78151 -0.00001 0.00023 0.00138 0.00161 2.78312 D176 -0.36881 -0.00001 0.00010 0.00156 0.00165 -0.36716 D177 2.67660 -0.00006 -0.00214 -0.00240 -0.00454 2.67205 D178 0.54188 -0.00001 -0.00256 -0.00303 -0.00559 0.53629 D179 -1.40563 -0.00006 -0.00251 -0.00296 -0.00547 -1.41110 D180 -1.54055 0.00012 -0.00225 -0.00191 -0.00416 -1.54471 D181 2.60793 0.00017 -0.00268 -0.00253 -0.00521 2.60272 D182 0.66041 0.00012 -0.00262 -0.00247 -0.00509 0.65532 D183 0.58360 -0.00002 -0.00235 -0.00232 -0.00467 0.57893 D184 -1.55111 0.00003 -0.00278 -0.00294 -0.00572 -1.55683 D185 2.78456 -0.00002 -0.00273 -0.00287 -0.00560 2.77896 D186 -1.48718 0.00000 0.00080 0.00149 0.00230 -1.48488 D187 0.51786 -0.00003 0.00084 0.00143 0.00227 0.52012 D188 2.63140 0.00002 0.00094 0.00168 0.00261 2.63401 D189 2.68428 -0.00007 0.00048 0.00189 0.00237 2.68665 D190 -1.59387 -0.00010 0.00052 0.00182 0.00234 -1.59153 D191 0.51968 -0.00005 0.00061 0.00207 0.00269 0.52236 D192 0.54818 0.00003 0.00073 0.00129 0.00202 0.55020 D193 2.55322 -0.00001 0.00077 0.00122 0.00199 2.55521 D194 -1.61643 0.00004 0.00087 0.00147 0.00234 -1.61409 D195 -0.75744 0.00001 0.00050 0.00059 0.00109 -0.75635 D196 -2.79090 0.00002 0.00080 0.00076 0.00156 -2.78934 D197 1.35563 -0.00001 0.00073 0.00049 0.00123 1.35686 D198 1.40746 -0.00001 0.00074 0.00073 0.00147 1.40893 D199 -0.62600 0.00000 0.00103 0.00090 0.00194 -0.62406 D200 -2.76265 -0.00003 0.00097 0.00063 0.00160 -2.76105 D201 -2.92198 0.00001 0.00059 0.00086 0.00145 -2.92053 D202 1.32774 0.00002 0.00089 0.00104 0.00192 1.32967 D203 -0.80891 -0.00001 0.00082 0.00077 0.00159 -0.80732 D204 0.00386 -0.00001 -0.00015 0.00045 0.00030 0.00416 D205 -3.13439 -0.00001 0.00045 0.00075 0.00120 -3.13319 D206 -3.13980 -0.00001 -0.00027 0.00031 0.00004 -3.13976 D207 0.00514 -0.00001 0.00033 0.00061 0.00094 0.00607 D208 -0.00570 0.00001 0.00025 -0.00037 -0.00011 -0.00581 D209 3.13328 0.00001 -0.00021 -0.00060 -0.00081 3.13247 D210 -3.13660 0.00001 0.00034 -0.00009 0.00025 -3.13635 D211 0.00239 0.00001 -0.00012 -0.00033 -0.00045 0.00193 Item Value Threshold Converged? Maximum Force 0.000781 0.002500 YES RMS Force 0.000093 0.001667 YES Maximum Displacement 0.076946 0.010000 NO RMS Displacement 0.017577 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H36N7O16P3S)] Deg. of freedom 246 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -12.118316 -1.797027 -1.937784 2 15 0 0.782444 4.166360 -0.620066 3 15 0 3.330614 3.153333 -0.914932 4 15 0 8.093842 -1.754800 0.158695 5 8 0 1.922018 3.102265 -0.053806 6 8 0 -0.441852 4.037646 0.359095 7 8 0 4.252745 2.070961 -0.207503 8 8 0 6.537592 -2.144728 0.226952 9 8 0 0.295641 3.492124 -1.987979 10 8 0 3.998017 4.525282 -0.468724 11 8 0 8.723856 -2.783665 1.221424 12 8 0 8.509567 -2.374495 -1.270040 13 8 0 -1.393376 0.625827 2.552604 14 8 0 4.524978 -3.625611 -0.822467 15 8 0 4.051157 -0.513405 0.919721 16 8 0 1.380351 5.522778 -0.719875 17 8 0 3.037226 2.931906 -2.358031 18 8 0 8.439621 -0.329284 0.365569 19 8 0 -3.521956 -0.670254 1.281998 20 8 0 -8.850222 -0.431014 1.340611 21 7 0 -4.907437 0.883140 2.167312 22 7 0 -8.255910 -1.229832 -0.704282 23 7 0 -2.277232 -3.033061 0.085257 24 7 0 2.172299 -1.847018 0.594527 25 7 0 0.052978 -1.215073 0.994254 26 7 0 -0.622170 -4.460136 -0.696217 27 7 0 1.736395 -3.989915 -0.519286 28 6 0 -2.148841 2.310553 0.876849 29 6 0 -2.490730 1.373155 2.095402 30 6 0 -10.562597 -0.879751 -1.551669 31 6 0 -0.776063 2.914917 1.234000 32 6 0 -9.539659 -1.864395 -0.971249 33 6 0 -6.120041 0.092091 1.979376 34 6 0 4.705544 0.912223 -0.951365 35 6 0 -6.646849 0.137531 0.537878 36 6 0 -2.058090 1.536641 -0.450988 37 6 0 -3.202046 3.428339 0.764907 38 6 0 3.637791 -1.838639 0.660031 39 6 0 5.145513 -0.140714 0.057091 40 6 0 4.305938 -2.262980 -0.670273 41 6 0 5.604085 -1.446753 -0.617575 42 6 0 -3.679112 0.434543 1.808048 43 6 0 -8.018515 -0.529460 0.444592 44 6 0 -0.974522 -3.306124 -0.083063 45 6 0 1.365391 -2.852535 0.096117 46 6 0 0.057202 -2.438771 0.349922 47 6 0 1.322916 -0.903513 1.128758 48 6 0 0.673631 -4.726549 -0.874806 49 1 0 -12.838798 -0.720134 -2.315651 50 1 0 1.091691 3.286388 -2.536442 51 1 0 3.313611 5.238975 -0.519990 52 1 0 8.941398 -2.320732 2.047605 53 1 0 9.329863 -1.967211 -1.595330 54 1 0 -1.172838 -0.098486 1.919486 55 1 0 3.628815 -4.039361 -0.836917 56 1 0 -4.979828 1.778507 2.628957 57 1 0 -7.551602 -1.234168 -1.428232 58 1 0 -2.945165 -3.721440 -0.228835 59 1 0 -2.603467 -2.184856 0.544612 60 1 0 -2.762321 2.030493 2.933398 61 1 0 -10.764955 -0.099875 -0.813972 62 1 0 -10.171058 -0.420918 -2.464741 63 1 0 -0.784813 3.340201 2.240896 64 1 0 0.012441 2.167126 1.181514 65 1 0 -9.372406 -2.697280 -1.661987 66 1 0 -9.913772 -2.270133 -0.027842 67 1 0 -6.889896 0.466525 2.656282 68 1 0 -5.898248 -0.941460 2.260277 69 1 0 3.901972 0.553629 -1.599608 70 1 0 5.557809 1.208985 -1.570879 71 1 0 -6.763542 1.184722 0.227382 72 1 0 -5.919682 -0.325239 -0.137547 73 1 0 -3.271620 4.014131 1.691000 74 1 0 -1.362303 0.695043 -0.375998 75 1 0 -1.712498 2.195103 -1.252650 76 1 0 -3.034426 1.135800 -0.741003 77 1 0 -2.943925 4.118480 -0.042660 78 1 0 -4.191259 3.012850 0.545159 79 1 0 3.958983 -2.507864 1.467934 80 1 0 5.940105 0.273193 0.682078 81 1 0 3.698183 -1.842365 -1.490597 82 1 0 6.038819 -1.303948 -1.611168 83 1 0 1.706060 -0.006746 1.592204 84 1 0 0.897161 -5.665180 -1.376896 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0801432 0.0211040 0.0179257 808 basis functions, 1584 primitive gaussians, 808 cartesian basis functions 200 alpha electrons 200 beta electrons nuclear repulsion energy 7635.8430313671 Hartrees. NAtoms= 84 NActive= 84 NUniq= 84 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) (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) (A) (A) (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= 9.98D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -3831.30207400 A.U. after 10 cycles Convg = 0.4199D-08 -V/T = 2.0071 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000718251 RMS 0.000076937 Step number 95 out of a maximum of 457 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.35D+00 RLast= 6.97D-02 DXMaxT set to 2.50D-01 Eigenvalues --- 0.00000 0.00089 0.00209 0.00241 0.00270 Eigenvalues --- 0.00276 0.00293 0.00344 0.00396 0.00470 Eigenvalues --- 0.00578 0.00632 0.00750 0.00763 0.00824 Eigenvalues --- 0.01009 0.01191 0.01397 0.01513 0.01617 Eigenvalues --- 0.01808 0.01894 0.02014 0.02135 0.02203 Eigenvalues --- 0.02219 0.02233 0.02299 0.02415 0.02532 Eigenvalues --- 0.02578 0.02674 0.02700 0.02782 0.02839 Eigenvalues --- 0.02954 0.03030 0.03223 0.03334 0.03424 Eigenvalues --- 0.03675 0.03989 0.04090 0.04160 0.04349 Eigenvalues --- 0.04456 0.04512 0.04527 0.04617 0.04890 Eigenvalues --- 0.05013 0.05067 0.05178 0.05282 0.05344 Eigenvalues --- 0.05357 0.05417 0.05423 0.05455 0.05483 Eigenvalues --- 0.05513 0.05526 0.05569 0.05587 0.05651 Eigenvalues --- 0.05765 0.05774 0.05794 0.05901 0.06087 Eigenvalues --- 0.06094 0.06544 0.06778 0.06930 0.07508 Eigenvalues --- 0.07617 0.08647 0.09165 0.09195 0.09755 Eigenvalues --- 0.09789 0.09936 0.10300 0.10909 0.11738 Eigenvalues --- 0.12130 0.12325 0.12840 0.12983 0.12987 Eigenvalues --- 0.13273 0.13558 0.13700 0.13984 0.14081 Eigenvalues --- 0.14291 0.14461 0.15040 0.15485 0.15703 Eigenvalues --- 0.15794 0.15819 0.15924 0.15953 0.15976 Eigenvalues --- 0.15999 0.16008 0.16017 0.16032 0.16044 Eigenvalues --- 0.16089 0.16096 0.16150 0.16182 0.16204 Eigenvalues --- 0.16497 0.16556 0.16717 0.16905 0.17460 Eigenvalues --- 0.17563 0.18052 0.18375 0.18736 0.19415 Eigenvalues --- 0.20081 0.20357 0.20996 0.21089 0.21447 Eigenvalues --- 0.21883 0.21895 0.21991 0.22083 0.22313 Eigenvalues --- 0.22408 0.22685 0.22879 0.23374 0.23642 Eigenvalues --- 0.23948 0.24572 0.24738 0.24909 0.24959 Eigenvalues --- 0.25160 0.25353 0.25452 0.25484 0.25770 Eigenvalues --- 0.26025 0.26119 0.26377 0.26664 0.26736 Eigenvalues --- 0.27041 0.27191 0.27633 0.27766 0.28013 Eigenvalues --- 0.28186 0.29186 0.30169 0.30775 0.32751 Eigenvalues --- 0.33877 0.33953 0.34153 0.34162 0.34167 Eigenvalues --- 0.34211 0.34245 0.34287 0.34313 0.34347 Eigenvalues --- 0.34442 0.34453 0.34487 0.34497 0.34541 Eigenvalues --- 0.34576 0.34614 0.34641 0.34678 0.34909 Eigenvalues --- 0.35160 0.35381 0.35919 0.36571 0.37397 Eigenvalues --- 0.38527 0.38883 0.40269 0.40424 0.41751 Eigenvalues --- 0.42174 0.43798 0.44163 0.44319 0.45438 Eigenvalues --- 0.46808 0.47629 0.48297 0.49600 0.50400 Eigenvalues --- 0.50706 0.51367 0.51635 0.52360 0.52783 Eigenvalues --- 0.53483 0.53680 0.55086 0.55239 0.55903 Eigenvalues --- 0.57352 0.59278 0.61115 0.61166 0.61907 Eigenvalues --- 0.63960 0.64991 0.67019 0.69507 0.70531 Eigenvalues --- 0.72712 0.76035 0.76607 0.76859 0.78685 Eigenvalues --- 0.79494 0.86695 0.91781 0.92128 0.93862 Eigenvalues --- 0.95027 0.96552 0.98269 0.99491 1.00440 Eigenvalues --- 1.00735 1.01841 1.05580 1.12055 2.72124 Eigenvalues --- 11.643721000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.97288 -0.15202 0.17914 Cosine: 0.993 > 0.500 Length: 0.921 GDIIS step was calculated using 3 of the last 43 vectors. Iteration 1 RMS(Cart)= 0.01001591 RMS(Int)= 0.00002258 Iteration 2 RMS(Cart)= 0.00015412 RMS(Int)= 0.00000050 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000050 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.48998 0.00001 0.00000 0.00002 0.00002 3.49000 R2 2.55048 0.00000 0.00000 -0.00001 -0.00000 2.55048 R3 3.13465 -0.00011 0.00011 -0.00065 -0.00054 3.13411 R4 2.97248 0.00001 -0.00001 0.00012 0.00010 2.97258 R5 3.02519 0.00005 0.00001 -0.00010 -0.00009 3.02510 R6 2.80758 0.00003 -0.00001 0.00014 0.00013 2.80771 R7 3.12136 0.00007 -0.00006 0.00018 0.00011 3.12147 R8 3.00122 -0.00009 -0.00003 0.00002 -0.00000 3.00122 R9 3.00387 -0.00014 -0.00002 -0.00001 -0.00003 3.00384 R10 2.81413 0.00007 0.00004 -0.00021 -0.00018 2.81396 R11 3.03453 0.00003 0.00000 0.00027 0.00027 3.03481 R12 3.03822 0.00002 0.00001 -0.00000 0.00001 3.03822 R13 3.04600 -0.00006 -0.00001 -0.00009 -0.00010 3.04590 R14 2.79938 0.00001 0.00000 -0.00007 -0.00007 2.79932 R15 2.76293 -0.00010 0.00003 -0.00058 -0.00055 2.76238 R16 2.73914 0.00009 -0.00002 0.00027 0.00024 2.73939 R17 2.72004 -0.00007 -0.00002 0.00013 0.00011 2.72015 R18 1.86771 -0.00004 0.00003 -0.00033 -0.00029 1.86742 R19 1.87111 0.00019 0.00001 0.00018 0.00019 1.87130 R20 1.83625 0.00003 0.00000 -0.00000 -0.00000 1.83625 R21 1.83662 0.00003 0.00000 -0.00001 -0.00001 1.83661 R22 2.65351 -0.00001 0.00000 -0.00003 -0.00002 2.65349 R23 1.86510 -0.00002 -0.00000 -0.00013 -0.00013 1.86496 R24 2.62387 0.00001 -0.00000 0.00012 0.00011 2.62398 R25 1.86548 0.00003 0.00001 -0.00004 -0.00003 1.86545 R26 2.66884 0.00011 0.00001 -0.00016 -0.00014 2.66869 R27 2.72582 0.00019 0.00002 0.00018 0.00019 2.72602 R28 2.33135 -0.00012 -0.00000 -0.00010 -0.00010 2.33124 R29 2.31773 0.00004 0.00000 0.00006 0.00006 2.31779 R30 2.75893 0.00003 -0.00001 0.00013 0.00012 2.75905 R31 2.56272 0.00012 0.00002 0.00003 0.00005 2.56276 R32 1.90857 0.00000 0.00000 -0.00002 -0.00002 1.90855 R33 2.75275 0.00001 -0.00001 0.00010 0.00009 2.75284 R34 2.58194 -0.00000 0.00000 -0.00005 -0.00005 2.58189 R35 1.90869 0.00001 0.00000 -0.00001 -0.00001 1.90868 R36 2.53530 0.00004 0.00002 0.00003 0.00005 2.53535 R37 1.90727 0.00000 0.00000 -0.00001 -0.00001 1.90726 R38 1.92426 -0.00006 0.00000 -0.00011 -0.00011 1.92415 R39 2.77219 0.00003 -0.00003 0.00037 0.00034 2.77253 R40 2.61205 -0.00004 0.00001 -0.00015 -0.00014 2.61191 R41 2.60279 -0.00001 0.00000 -0.00005 -0.00004 2.60275 R42 2.61344 -0.00002 -0.00003 0.00023 0.00021 2.61365 R43 2.48404 0.00004 -0.00001 0.00008 0.00007 2.48411 R44 2.55767 -0.00006 -0.00002 0.00005 0.00003 2.55770 R45 2.52260 0.00001 0.00001 -0.00009 -0.00008 2.52253 R46 2.54236 0.00003 0.00000 -0.00002 -0.00001 2.54235 R47 2.53427 -0.00005 -0.00001 0.00002 0.00001 2.53428 R48 2.97623 -0.00001 0.00005 -0.00056 -0.00051 2.97572 R49 2.91369 0.00002 0.00000 -0.00001 -0.00001 2.91369 R50 2.90940 0.00000 0.00000 0.00002 0.00003 2.90942 R51 2.90994 -0.00002 -0.00001 -0.00001 -0.00002 2.90992 R52 2.91276 -0.00006 -0.00002 0.00016 0.00014 2.91290 R53 2.07706 0.00001 -0.00000 -0.00001 -0.00002 2.07704 R54 2.89863 0.00001 0.00000 -0.00002 -0.00002 2.89861 R55 2.06435 -0.00001 0.00000 -0.00004 -0.00004 2.06431 R56 2.06796 -0.00000 0.00000 -0.00001 -0.00000 2.06796 R57 2.06559 -0.00000 -0.00001 0.00010 0.00009 2.06568 R58 2.05597 -0.00000 -0.00000 0.00005 0.00005 2.05602 R59 2.06905 0.00000 0.00001 -0.00006 -0.00005 2.06900 R60 2.06543 -0.00001 -0.00001 0.00006 0.00005 2.06548 R61 2.90152 0.00002 0.00001 0.00017 0.00018 2.90170 R62 2.06238 -0.00001 -0.00000 -0.00002 -0.00002 2.06237 R63 2.06692 -0.00001 -0.00000 0.00000 0.00000 2.06692 R64 2.87787 0.00003 -0.00000 0.00012 0.00011 2.87798 R65 2.06537 0.00001 -0.00000 0.00001 0.00001 2.06538 R66 2.06856 -0.00001 0.00001 -0.00011 -0.00010 2.06846 R67 2.88766 -0.00002 0.00000 -0.00009 -0.00009 2.88757 R68 2.07581 -0.00000 -0.00000 -0.00007 -0.00007 2.07573 R69 2.06934 0.00000 0.00000 -0.00004 -0.00004 2.06930 R70 2.06839 0.00000 -0.00000 0.00002 0.00002 2.06841 R71 2.06635 -0.00000 -0.00001 0.00010 0.00010 2.06645 R72 2.06838 0.00001 0.00000 -0.00001 -0.00001 2.06837 R73 2.07495 0.00001 -0.00000 0.00001 0.00001 2.07496 R74 2.06585 -0.00001 0.00000 -0.00001 -0.00001 2.06584 R75 2.06963 0.00000 0.00001 -0.00009 -0.00008 2.06955 R76 2.92523 -0.00004 -0.00006 0.00037 0.00031 2.92554 R77 2.07331 0.00000 0.00001 -0.00014 -0.00012 2.07319 R78 2.90993 -0.00001 0.00002 -0.00017 -0.00015 2.90979 R79 2.06431 -0.00002 -0.00000 -0.00003 -0.00003 2.06427 R80 2.89948 -0.00014 0.00003 -0.00036 -0.00034 2.89914 R81 2.08660 -0.00000 -0.00000 -0.00001 -0.00002 2.08658 R82 2.06717 0.00001 0.00001 -0.00003 -0.00002 2.06715 R83 2.67530 0.00005 -0.00000 0.00001 0.00001 2.67531 R84 2.63681 -0.00003 -0.00000 0.00007 0.00007 2.63688 R85 2.04036 -0.00001 -0.00000 0.00001 0.00001 2.04036 R86 2.05545 0.00000 0.00000 -0.00001 -0.00001 2.05544 A1 1.68295 0.00001 0.00001 -0.00001 0.00000 1.68295 A2 1.84390 0.00028 -0.00002 0.00072 0.00071 1.84460 A3 1.80331 -0.00000 -0.00008 0.00046 0.00038 1.80369 A4 1.90935 -0.00016 -0.00001 -0.00011 -0.00012 1.90923 A5 1.83461 0.00007 0.00011 -0.00115 -0.00104 1.83357 A6 2.01502 -0.00019 -0.00009 0.00029 0.00021 2.01523 A7 2.03699 0.00005 0.00008 -0.00011 -0.00003 2.03696 A8 1.81507 0.00041 0.00009 0.00022 0.00031 1.81538 A9 1.81151 -0.00029 -0.00000 0.00036 0.00036 1.81187 A10 1.90986 0.00007 -0.00000 -0.00037 -0.00037 1.90949 A11 1.79199 -0.00008 0.00005 -0.00045 -0.00040 1.79158 A12 2.03164 -0.00009 -0.00007 -0.00009 -0.00016 2.03149 A13 2.07496 0.00001 -0.00004 0.00038 0.00034 2.07530 A14 1.76836 0.00002 0.00001 0.00017 0.00018 1.76853 A15 1.76632 -0.00001 0.00001 -0.00004 -0.00003 1.76628 A16 2.04199 -0.00001 -0.00002 -0.00009 -0.00011 2.04188 A17 1.81193 -0.00003 -0.00003 -0.00035 -0.00038 1.81156 A18 2.01754 0.00001 0.00002 0.00004 0.00006 2.01760 A19 2.01922 0.00002 0.00000 0.00024 0.00024 2.01946 A20 1.96932 -0.00050 -0.00005 0.00033 0.00028 1.96960 A21 2.23097 0.00072 -0.00014 0.00147 0.00132 2.23229 A22 2.09162 -0.00002 -0.00003 -0.00016 -0.00019 2.09144 A23 2.07812 0.00009 -0.00001 0.00042 0.00041 2.07854 A24 1.89328 -0.00003 -0.00003 0.00007 0.00004 1.89332 A25 1.89374 -0.00003 0.00001 -0.00002 -0.00001 1.89373 A26 1.92289 0.00000 0.00001 0.00017 0.00018 1.92307 A27 1.93183 -0.00000 -0.00001 0.00015 0.00014 1.93197 A28 1.93514 -0.00001 -0.00002 0.00053 0.00051 1.93565 A29 1.84389 0.00001 0.00004 -0.00038 -0.00033 1.84356 A30 1.93322 -0.00009 -0.00002 -0.00002 -0.00005 1.93317 A31 2.14000 0.00000 0.00002 -0.00016 -0.00014 2.13986 A32 2.07106 0.00000 -0.00000 -0.00000 -0.00001 2.07105 A33 2.07062 -0.00000 -0.00001 0.00003 0.00002 2.07064 A34 2.13002 -0.00001 0.00001 -0.00016 -0.00015 2.12986 A35 2.07293 0.00000 0.00001 -0.00007 -0.00006 2.07286 A36 2.07572 0.00001 0.00000 -0.00005 -0.00005 2.07567 A37 2.05413 0.00001 0.00001 -0.00013 -0.00012 2.05400 A38 2.13794 -0.00004 -0.00002 0.00005 0.00003 2.13797 A39 2.09035 0.00003 -0.00001 -0.00002 -0.00003 2.09033 A40 2.21860 -0.00014 0.00009 -0.00052 -0.00042 2.21817 A41 2.20785 0.00014 -0.00011 0.00064 0.00053 2.20838 A42 1.85270 -0.00001 -0.00001 0.00004 0.00004 1.85273 A43 1.82807 0.00001 0.00000 -0.00012 -0.00012 1.82795 A44 2.07542 -0.00001 -0.00001 0.00010 0.00009 2.07551 A45 1.94668 0.00004 0.00001 -0.00004 -0.00002 1.94666 A46 1.82074 0.00001 -0.00000 0.00020 0.00019 1.82094 A47 1.96157 0.00002 0.00005 -0.00024 -0.00019 1.96138 A48 1.91752 -0.00002 -0.00005 0.00027 0.00022 1.91774 A49 1.92232 0.00001 0.00001 -0.00035 -0.00034 1.92198 A50 1.91906 -0.00003 0.00003 -0.00008 -0.00004 1.91901 A51 1.92038 0.00001 -0.00003 0.00019 0.00016 1.92054 A52 1.98127 -0.00001 0.00003 -0.00013 -0.00010 1.98117 A53 1.91679 0.00000 -0.00001 0.00015 0.00014 1.91693 A54 1.83709 -0.00000 -0.00002 -0.00013 -0.00015 1.83694 A55 1.96662 0.00004 -0.00001 0.00011 0.00010 1.96672 A56 1.86249 -0.00001 -0.00000 0.00001 0.00001 1.86249 A57 1.89211 -0.00003 0.00002 -0.00003 -0.00002 1.89209 A58 1.89870 -0.00001 0.00001 -0.00008 -0.00007 1.89862 A59 1.91742 0.00000 -0.00001 0.00011 0.00010 1.91752 A60 1.91262 0.00000 0.00001 -0.00010 -0.00008 1.91253 A61 1.90316 -0.00000 -0.00000 -0.00012 -0.00012 1.90304 A62 1.92439 0.00001 0.00001 0.00002 0.00002 1.92441 A63 1.90752 -0.00000 -0.00002 0.00017 0.00015 1.90767 A64 1.94540 -0.00021 0.00001 -0.00036 -0.00035 1.94505 A65 1.82790 0.00003 -0.00000 0.00033 0.00033 1.82823 A66 1.91056 0.00012 -0.00000 0.00016 0.00016 1.91072 A67 1.93773 -0.00002 0.00002 0.00010 0.00012 1.93785 A68 1.94409 0.00009 -0.00002 -0.00012 -0.00014 1.94395 A69 1.89406 -0.00001 -0.00000 -0.00008 -0.00008 1.89398 A70 1.95782 0.00001 -0.00001 0.00017 0.00017 1.95798 A71 1.88849 -0.00001 0.00001 -0.00023 -0.00022 1.88827 A72 1.88092 0.00000 -0.00002 0.00020 0.00018 1.88110 A73 1.92993 0.00000 0.00001 0.00001 0.00002 1.92995 A74 1.91415 -0.00002 -0.00001 -0.00009 -0.00010 1.91405 A75 1.89066 0.00001 0.00001 -0.00006 -0.00005 1.89061 A76 1.97120 -0.00001 0.00000 -0.00017 -0.00016 1.97104 A77 1.89669 0.00001 0.00001 -0.00008 -0.00006 1.89663 A78 1.88653 -0.00001 -0.00002 0.00024 0.00022 1.88675 A79 1.90722 -0.00001 -0.00001 -0.00012 -0.00012 1.90710 A80 1.91628 0.00001 -0.00000 0.00002 0.00002 1.91630 A81 1.88383 0.00000 0.00001 0.00012 0.00013 1.88396 A82 1.87877 0.00030 0.00022 -0.00212 -0.00189 1.87688 A83 1.91451 0.00001 -0.00000 0.00026 0.00025 1.91476 A84 1.89329 -0.00023 -0.00011 0.00055 0.00045 1.89374 A85 1.95877 -0.00002 0.00004 -0.00032 -0.00028 1.95850 A86 1.91482 -0.00010 -0.00013 0.00143 0.00130 1.91612 A87 1.90256 0.00002 -0.00003 0.00021 0.00018 1.90275 A88 1.93091 -0.00000 0.00000 -0.00029 -0.00029 1.93062 A89 1.90714 -0.00001 -0.00000 -0.00027 -0.00027 1.90687 A90 1.91636 0.00001 0.00000 -0.00010 -0.00009 1.91626 A91 1.87916 0.00001 0.00001 0.00008 0.00009 1.87925 A92 1.95407 -0.00000 -0.00001 0.00027 0.00026 1.95433 A93 1.87452 0.00000 -0.00000 0.00032 0.00031 1.87483 A94 1.94431 -0.00001 0.00002 -0.00004 -0.00002 1.94429 A95 1.92648 0.00001 -0.00001 -0.00001 -0.00001 1.92647 A96 1.93910 -0.00000 -0.00001 0.00023 0.00022 1.93932 A97 1.88845 -0.00000 -0.00002 -0.00002 -0.00004 1.88841 A98 1.87927 0.00001 0.00003 -0.00021 -0.00018 1.87909 A99 1.88409 -0.00001 -0.00000 0.00003 0.00003 1.88412 A100 1.94904 -0.00000 0.00001 -0.00019 -0.00018 1.94886 A101 1.92887 0.00001 0.00002 -0.00009 -0.00007 1.92880 A102 1.93582 0.00001 -0.00002 0.00018 0.00016 1.93598 A103 1.87676 -0.00000 0.00001 -0.00005 -0.00004 1.87672 A104 1.89061 -0.00000 -0.00000 -0.00001 -0.00001 1.89060 A105 1.88026 -0.00001 -0.00001 0.00016 0.00015 1.88040 A106 1.88175 0.00013 -0.00008 0.00043 0.00036 1.88211 A107 1.86389 0.00005 -0.00007 0.00076 0.00068 1.86457 A108 1.92974 -0.00004 0.00005 -0.00028 -0.00023 1.92950 A109 1.97279 -0.00015 0.00015 -0.00126 -0.00111 1.97168 A110 1.89848 0.00001 -0.00000 0.00008 0.00008 1.89856 A111 1.91692 0.00001 -0.00004 0.00027 0.00023 1.91715 A112 1.93421 0.00011 0.00007 -0.00076 -0.00068 1.93353 A113 1.84296 -0.00004 0.00002 -0.00041 -0.00039 1.84256 A114 1.88347 0.00002 0.00001 -0.00023 -0.00022 1.88325 A115 1.96310 -0.00004 -0.00017 0.00190 0.00173 1.96483 A116 1.90396 -0.00003 0.00005 -0.00046 -0.00041 1.90355 A117 1.93416 -0.00002 0.00003 -0.00012 -0.00010 1.93406 A118 2.01674 0.00001 0.00005 -0.00047 -0.00042 2.01632 A119 1.97399 -0.00006 -0.00005 0.00030 0.00025 1.97424 A120 1.95976 0.00000 0.00004 -0.00029 -0.00026 1.95951 A121 1.76180 0.00001 -0.00008 0.00046 0.00038 1.76218 A122 1.87178 0.00001 0.00001 0.00015 0.00016 1.87194 A123 1.86352 0.00003 0.00003 -0.00006 -0.00003 1.86349 A124 1.92554 -0.00000 0.00005 -0.00035 -0.00030 1.92524 A125 1.88694 -0.00007 -0.00001 -0.00016 -0.00017 1.88677 A126 1.91611 0.00002 0.00000 -0.00003 -0.00003 1.91607 A127 1.78676 0.00008 0.00000 -0.00005 -0.00005 1.78670 A128 1.98841 -0.00003 -0.00002 0.00024 0.00023 1.98864 A129 1.95464 -0.00000 -0.00003 0.00033 0.00030 1.95495 A130 2.12301 -0.00001 0.00001 0.00003 0.00004 2.12305 A131 2.12540 -0.00000 0.00001 -0.00016 -0.00015 2.12525 A132 2.03477 0.00001 -0.00003 0.00013 0.00010 2.03488 A133 2.13841 -0.00001 0.00000 -0.00011 -0.00010 2.13830 A134 2.12830 -0.00003 -0.00000 -0.00007 -0.00008 2.12823 A135 2.01644 0.00004 0.00000 0.00018 0.00018 2.01663 A136 2.07506 -0.00003 0.00003 -0.00037 -0.00034 2.07472 A137 2.14666 -0.00002 -0.00003 0.00027 0.00024 2.14690 A138 2.06146 0.00004 0.00000 0.00010 0.00010 2.06156 A139 2.23821 -0.00002 0.00004 -0.00028 -0.00024 2.23797 A140 1.84004 0.00004 -0.00001 0.00004 0.00004 1.84008 A141 2.20487 -0.00002 -0.00003 0.00024 0.00021 2.20508 A142 2.32180 0.00006 -0.00003 0.00032 0.00029 2.32209 A143 1.92836 -0.00002 0.00001 -0.00004 -0.00003 1.92833 A144 2.03303 -0.00004 0.00002 -0.00028 -0.00026 2.03276 A145 1.97548 -0.00002 0.00000 0.00007 0.00007 1.97556 A146 2.11368 0.00001 -0.00000 -0.00014 -0.00014 2.11354 A147 2.19396 0.00001 0.00000 0.00007 0.00007 2.19403 A148 2.24486 -0.00002 0.00000 -0.00012 -0.00012 2.24474 A149 2.01913 0.00000 -0.00001 0.00007 0.00007 2.01920 A150 2.01919 0.00002 0.00000 0.00005 0.00005 2.01924 D1 3.06613 -0.00001 -0.00071 0.00355 0.00284 3.06896 D2 0.98403 -0.00001 -0.00071 0.00367 0.00297 0.98700 D3 -1.11195 -0.00001 -0.00069 0.00346 0.00277 -1.10918 D4 -3.08687 0.00030 -0.00004 0.00081 0.00077 -3.08610 D5 1.27369 0.00013 -0.00012 0.00164 0.00152 1.27521 D6 -0.90739 0.00016 -0.00016 0.00155 0.00139 -0.90600 D7 -0.38393 -0.00006 -0.00187 0.01685 0.01498 -0.36895 D8 1.51632 0.00007 -0.00192 0.01719 0.01526 1.53158 D9 -2.49608 0.00005 -0.00179 0.01628 0.01449 -2.48159 D10 -0.90449 0.00019 0.00032 -0.00191 -0.00159 -0.90607 D11 -2.83400 -0.00014 0.00033 -0.00247 -0.00214 -2.83613 D12 1.19134 0.00002 0.00029 -0.00178 -0.00148 1.18986 D13 -3.14014 -0.00013 0.00014 -0.00108 -0.00094 -3.14108 D14 1.27384 -0.00008 0.00006 -0.00079 -0.00073 1.27311 D15 -0.95809 0.00005 0.00012 -0.00126 -0.00115 -0.95924 D16 2.05109 0.00039 0.00086 -0.00898 -0.00812 2.04297 D17 -2.34834 0.00019 0.00090 -0.00867 -0.00777 -2.35611 D18 -0.05078 0.00006 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0.00199 -0.01574 -0.01376 1.38295 D37 -1.48838 0.00004 0.00002 0.00090 0.00092 -1.48746 D38 2.85403 -0.00002 -0.00001 0.00122 0.00122 2.85525 D39 0.71707 0.00001 0.00003 0.00094 0.00097 0.71804 D40 -1.27441 -0.00005 0.00012 0.00109 0.00120 -1.27321 D41 0.94473 -0.00001 0.00012 0.00126 0.00138 0.94611 D42 2.97815 -0.00004 0.00012 0.00122 0.00134 2.97950 D43 1.11720 0.00002 -0.00005 0.00038 0.00033 1.11753 D44 3.13547 -0.00001 -0.00016 0.00088 0.00072 3.13619 D45 -1.03723 -0.00001 -0.00013 0.00080 0.00067 -1.03656 D46 -2.34788 0.00008 -0.00092 0.00813 0.00721 -2.34067 D47 -0.22289 -0.00000 -0.00082 0.00730 0.00647 -0.21641 D48 1.86197 0.00001 -0.00090 0.00793 0.00703 1.86900 D49 1.94128 0.00001 0.00055 -0.00510 -0.00455 1.93673 D50 -0.18907 0.00002 0.00071 -0.00671 -0.00600 -0.19507 D51 -2.25827 0.00006 0.00066 -0.00624 -0.00558 -2.26385 D52 -1.39163 -0.00002 -0.00017 0.00164 0.00147 -1.39016 D53 2.77224 -0.00001 -0.00017 0.00195 0.00177 2.77401 D54 0.73203 -0.00001 -0.00018 0.00172 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0.00185 0.03645 D73 -3.10935 -0.00001 0.00017 0.00121 0.00138 -3.10796 D74 3.13396 0.00004 -0.00028 -0.00113 -0.00141 3.13255 D75 -0.00998 0.00005 -0.00028 -0.00159 -0.00188 -0.01186 D76 2.88939 0.00002 -0.00024 0.00336 0.00312 2.89251 D77 0.83338 -0.00004 -0.00019 0.00289 0.00270 0.83609 D78 -1.30060 0.00004 -0.00023 0.00332 0.00309 -1.29751 D79 -0.36232 0.00001 -0.00052 0.00562 0.00510 -0.35722 D80 -2.41833 -0.00004 -0.00046 0.00515 0.00469 -2.41364 D81 1.73088 0.00004 -0.00051 0.00558 0.00508 1.73595 D82 -0.09080 0.00001 -0.00021 0.00193 0.00172 -0.08908 D83 3.06213 -0.00000 -0.00025 0.00155 0.00130 3.06344 D84 -3.14029 0.00000 0.00003 0.00000 0.00003 -3.14026 D85 0.01264 -0.00001 -0.00001 -0.00037 -0.00039 0.01225 D86 -3.06656 0.00001 0.00023 -0.00164 -0.00141 -3.06797 D87 0.08658 0.00001 0.00018 -0.00155 -0.00137 0.08521 D88 -0.01632 0.00000 0.00001 0.00020 0.00020 -0.01612 D89 3.13682 -0.00001 -0.00004 0.00029 0.00025 3.13706 D90 -3.14130 -0.00001 -0.00007 -0.00014 -0.00021 -3.14152 D91 -0.00377 -0.00001 -0.00001 -0.00032 -0.00033 -0.00410 D92 0.01241 0.00000 0.00000 0.00007 0.00008 0.01249 D93 -3.14135 0.00001 0.00005 -0.00002 0.00003 -3.14132 D94 3.13107 0.00000 0.00004 -0.00103 -0.00098 3.13008 D95 -0.00829 -0.00000 0.00005 -0.00059 -0.00054 -0.00883 D96 0.00288 0.00002 0.00002 0.00041 0.00043 0.00330 D97 -3.13680 -0.00002 -0.00005 -0.00012 -0.00017 -3.13697 D98 -3.13496 -0.00000 -0.00001 -0.00058 -0.00060 -3.13556 D99 -0.00694 0.00001 0.00003 -0.00013 -0.00010 -0.00704 D100 0.00466 -0.00002 -0.00006 -0.00003 -0.00010 0.00456 D101 -3.13885 0.00002 0.00001 0.00049 0.00050 -3.13835 D102 -0.73124 -0.00003 0.00076 -0.00579 -0.00503 -0.73627 D103 -2.92409 -0.00005 0.00076 -0.00598 -0.00521 -2.92931 D104 1.28440 -0.00004 0.00075 -0.00601 -0.00526 1.27914 D105 1.35109 0.00000 0.00080 -0.00621 -0.00541 1.34567 D106 -0.84177 -0.00002 0.00079 -0.00640 -0.00560 -0.84737 D107 -2.91645 -0.00001 0.00078 -0.00643 -0.00565 -2.92210 D108 -2.78763 0.00001 0.00075 -0.00593 -0.00518 -2.79281 D109 1.30270 -0.00002 0.00075 -0.00612 -0.00537 1.29733 D110 -0.77199 -0.00000 0.00073 -0.00615 -0.00542 -0.77740 D111 -2.91730 0.00010 0.00013 -0.00221 -0.00208 -2.91937 D112 -0.88663 0.00000 0.00015 -0.00196 -0.00181 -0.88845 D113 1.22636 0.00003 0.00014 -0.00207 -0.00193 1.22443 D114 1.25717 0.00007 0.00007 -0.00186 -0.00179 1.25538 D115 -2.99535 -0.00003 0.00008 -0.00161 -0.00153 -2.99688 D116 -0.88236 0.00000 0.00008 -0.00172 -0.00164 -0.88400 D117 -0.86196 0.00007 0.00008 -0.00182 -0.00174 -0.86370 D118 1.16870 -0.00003 0.00010 -0.00158 -0.00148 1.16722 D119 -3.00149 0.00000 0.00009 -0.00169 -0.00160 -3.00309 D120 -0.93435 -0.00002 -0.00012 0.00121 0.00109 -0.93326 D121 -3.03274 -0.00002 -0.00010 0.00126 0.00116 -3.03158 D122 1.16093 -0.00002 -0.00009 0.00108 0.00099 1.16192 D123 1.08763 0.00002 -0.00009 0.00109 0.00100 1.08863 D124 -1.01076 0.00002 -0.00007 0.00114 0.00107 -1.00969 D125 -3.10027 0.00002 -0.00005 0.00096 0.00090 -3.09937 D126 -3.07721 -0.00000 -0.00007 0.00089 0.00083 -3.07638 D127 1.10758 -0.00000 -0.00005 0.00094 0.00090 1.10848 D128 -0.98193 -0.00000 -0.00003 0.00076 0.00073 -0.98120 D129 0.99722 -0.00001 0.00011 -0.00062 -0.00050 0.99671 D130 3.08559 -0.00001 0.00015 -0.00087 -0.00072 3.08487 D131 -1.11345 -0.00001 0.00013 -0.00061 -0.00048 -1.11392 D132 -0.99711 0.00000 0.00013 -0.00096 -0.00083 -0.99794 D133 1.09126 0.00000 0.00016 -0.00121 -0.00105 1.09021 D134 -3.10777 0.00000 0.00014 -0.00095 -0.00081 -3.10858 D135 -3.11740 0.00000 0.00012 -0.00060 -0.00049 -3.11789 D136 -1.02903 0.00000 0.00015 -0.00085 -0.00070 -1.02973 D137 1.05512 0.00000 0.00014 -0.00060 -0.00046 1.05466 D138 -0.69172 -0.00002 -0.00006 -0.00117 -0.00122 -0.69295 D139 2.44607 -0.00001 -0.00004 -0.00132 -0.00135 2.44472 D140 1.53560 -0.00001 -0.00003 -0.00114 -0.00117 1.53443 D141 -1.60978 0.00001 -0.00001 -0.00129 -0.00130 -1.61108 D142 -2.69025 -0.00001 -0.00003 -0.00108 -0.00111 -2.69136 D143 0.44755 -0.00000 -0.00001 -0.00123 -0.00124 0.44631 D144 3.08912 -0.00000 -0.00014 0.00042 0.00028 3.08940 D145 0.97928 0.00000 -0.00016 0.00059 0.00043 0.97971 D146 -1.10464 0.00000 -0.00017 0.00072 0.00055 -1.10409 D147 -1.10308 -0.00001 -0.00015 0.00044 0.00029 -1.10280 D148 3.07026 -0.00000 -0.00017 0.00061 0.00044 3.07070 D149 0.98634 -0.00000 -0.00019 0.00074 0.00056 0.98689 D150 0.99129 -0.00000 -0.00016 0.00058 0.00042 0.99170 D151 -1.11856 -0.00000 -0.00019 0.00075 0.00057 -1.11799 D152 3.08071 -0.00000 -0.00020 0.00088 0.00068 3.08139 D153 -2.99474 -0.00001 0.00006 -0.00107 -0.00100 -2.99575 D154 -0.92876 -0.00000 0.00007 -0.00130 -0.00123 -0.93000 D155 1.12295 -0.00000 0.00007 -0.00114 -0.00107 1.12189 D156 -0.88139 -0.00000 0.00008 -0.00136 -0.00128 -0.88267 D157 1.18459 0.00000 0.00009 -0.00159 -0.00151 1.18308 D158 -3.04688 0.00000 0.00008 -0.00143 -0.00134 -3.04822 D159 1.18164 -0.00000 0.00008 -0.00127 -0.00119 1.18045 D160 -3.03557 0.00001 0.00009 -0.00151 -0.00141 -3.03698 D161 -0.98385 0.00000 0.00009 -0.00134 -0.00125 -0.98510 D162 1.04751 0.00024 -0.00054 0.00552 0.00498 1.05250 D163 3.10601 0.00024 -0.00058 0.00573 0.00515 3.11116 D164 -1.02378 0.00016 -0.00063 0.00655 0.00592 -1.01785 D165 -1.06082 0.00003 -0.00071 0.00681 0.00610 -1.05472 D166 0.99767 0.00003 -0.00075 0.00702 0.00627 1.00394 D167 -3.13211 -0.00004 -0.00080 0.00784 0.00704 -3.12507 D168 3.10449 0.00008 -0.00062 0.00576 0.00515 3.10963 D169 -1.12020 0.00008 -0.00066 0.00597 0.00531 -1.11489 D170 1.03320 0.00001 -0.00071 0.00679 0.00608 1.03928 D171 0.63941 -0.00002 -0.00008 0.00312 0.00304 0.64246 D172 -2.51087 -0.00001 -0.00010 0.00368 0.00358 -2.50729 D173 -1.44353 -0.00001 -0.00008 0.00356 0.00348 -1.44004 D174 1.68938 -0.00000 -0.00010 0.00412 0.00402 1.69340 D175 2.78312 -0.00002 -0.00008 0.00297 0.00290 2.78602 D176 -0.36716 -0.00001 -0.00010 0.00353 0.00343 -0.36373 D177 2.67205 -0.00006 0.00049 -0.00429 -0.00380 2.66825 D178 0.53629 0.00000 0.00058 -0.00472 -0.00414 0.53215 D179 -1.41110 -0.00003 0.00058 -0.00490 -0.00432 -1.41542 D180 -1.54471 0.00004 0.00043 -0.00399 -0.00356 -1.54827 D181 2.60272 0.00011 0.00053 -0.00443 -0.00390 2.59882 D182 0.65532 0.00007 0.00052 -0.00460 -0.00408 0.65125 D183 0.57893 -0.00004 0.00050 -0.00455 -0.00405 0.57488 D184 -1.55683 0.00003 0.00060 -0.00499 -0.00439 -1.56122 D185 2.77896 -0.00001 0.00059 -0.00516 -0.00457 2.77439 D186 -1.48488 0.00003 -0.00032 0.00379 0.00347 -1.48142 D187 0.52012 -0.00000 -0.00031 0.00343 0.00312 0.52325 D188 2.63401 0.00003 -0.00035 0.00393 0.00358 2.63759 D189 2.68665 -0.00005 -0.00032 0.00389 0.00357 2.69022 D190 -1.59153 -0.00009 -0.00031 0.00354 0.00323 -1.58830 D191 0.52236 -0.00005 -0.00035 0.00403 0.00368 0.52604 D192 0.55020 0.00003 -0.00028 0.00322 0.00294 0.55314 D193 2.55521 -0.00001 -0.00027 0.00286 0.00259 2.55780 D194 -1.61409 0.00003 -0.00031 0.00336 0.00305 -1.61104 D195 -0.75635 0.00001 -0.00008 0.00036 0.00028 -0.75607 D196 -2.78934 -0.00000 -0.00014 0.00085 0.00071 -2.78863 D197 1.35686 -0.00002 -0.00011 0.00042 0.00031 1.35717 D198 1.40893 -0.00001 -0.00010 0.00025 0.00014 1.40907 D199 -0.62406 -0.00002 -0.00016 0.00074 0.00058 -0.62349 D200 -2.76105 -0.00003 -0.00013 0.00031 0.00018 -2.76087 D201 -2.92053 0.00002 -0.00012 0.00058 0.00046 -2.92006 D202 1.32967 0.00001 -0.00017 0.00107 0.00090 1.33056 D203 -0.80732 -0.00001 -0.00014 0.00064 0.00050 -0.80682 D204 0.00416 -0.00001 -0.00000 0.00071 0.00070 0.00487 D205 -3.13319 -0.00001 -0.00006 0.00089 0.00083 -3.13236 D206 -3.13976 -0.00001 -0.00001 0.00025 0.00024 -3.13952 D207 0.00607 -0.00001 -0.00007 0.00043 0.00037 0.00644 D208 -0.00581 0.00001 0.00002 0.00044 0.00046 -0.00535 D209 3.13247 0.00001 0.00007 0.00029 0.00036 3.13283 D210 -3.13635 0.00000 -0.00002 0.00008 0.00005 -3.13629 D211 0.00193 0.00001 0.00003 -0.00007 -0.00004 0.00189 Item Value Threshold Converged? Maximum Force 0.000718 0.002500 YES RMS Force 0.000077 0.001667 YES Maximum Displacement 0.049137 0.010000 NO RMS Displacement 0.010026 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H36N7O16P3S)] Deg. of freedom 246 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -12.114395 -1.805649 -1.940116 2 15 0 0.785418 4.174542 -0.617491 3 15 0 3.331118 3.154354 -0.909653 4 15 0 8.093198 -1.753780 0.147386 5 8 0 1.918395 3.101731 -0.055293 6 8 0 -0.443714 4.043880 0.355420 7 8 0 4.246711 2.063742 -0.206401 8 8 0 6.537867 -2.147011 0.220821 9 8 0 0.299999 3.512801 -1.991927 10 8 0 4.001705 4.520406 -0.450380 11 8 0 8.729103 -2.780922 1.208278 12 8 0 8.505648 -2.373464 -1.282243 13 8 0 -1.396111 0.631823 2.550889 14 8 0 4.523922 -3.633986 -0.816951 15 8 0 4.054294 -0.520523 0.923203 16 8 0 1.389502 5.529131 -0.705229 17 8 0 3.043078 2.944280 -2.355428 18 8 0 8.436451 -0.327448 0.352588 19 8 0 -3.524175 -0.663916 1.278107 20 8 0 -8.852125 -0.423723 1.332081 21 7 0 -4.909490 0.890466 2.161946 22 7 0 -8.252562 -1.232386 -0.707335 23 7 0 -2.277895 -3.035841 0.096956 24 7 0 2.173082 -1.852212 0.600966 25 7 0 0.054569 -1.215776 0.998223 26 7 0 -0.624214 -4.468143 -0.677257 27 7 0 1.734741 -3.999208 -0.503479 28 6 0 -2.148029 2.314580 0.872047 29 6 0 -2.492332 1.379234 2.091147 30 6 0 -10.559850 -0.885912 -1.555074 31 6 0 -0.778797 2.924344 1.233595 32 6 0 -9.535547 -1.868735 -0.973995 33 6 0 -6.122200 0.099387 1.974325 34 6 0 4.690604 0.904029 -0.954350 35 6 0 -6.647143 0.141978 0.531958 36 6 0 -2.048386 1.537384 -0.453248 37 6 0 -3.204230 3.428700 0.752247 38 6 0 3.638853 -1.845199 0.664393 39 6 0 5.141564 -0.146165 0.052202 40 6 0 4.303223 -2.271265 -0.667444 41 6 0 5.599872 -1.452574 -0.621748 42 6 0 -3.681156 0.441146 1.803523 43 6 0 -8.018255 -0.526012 0.438461 44 6 0 -0.975335 -3.310887 -0.069503 45 6 0 1.364909 -2.858770 0.106932 46 6 0 0.057219 -2.442480 0.359385 47 6 0 1.324979 -0.905288 1.131110 48 6 0 0.671214 -4.736535 -0.855284 49 1 0 -12.835240 -0.730553 -2.322375 50 1 0 1.096640 3.309043 -2.539991 51 1 0 3.320197 5.237154 -0.499534 52 1 0 8.943998 -2.318389 2.035375 53 1 0 9.325139 -1.966193 -1.609563 54 1 0 -1.174088 -0.092883 1.918851 55 1 0 3.628239 -4.048856 -0.827571 56 1 0 -4.981583 1.785311 2.624632 57 1 0 -7.547537 -1.238052 -1.430572 58 1 0 -2.946184 -3.725813 -0.212842 59 1 0 -2.603547 -2.185865 0.553308 60 1 0 -2.764471 2.037892 2.927916 61 1 0 -10.763003 -0.105746 -0.817934 62 1 0 -10.169134 -0.427432 -2.468672 63 1 0 -0.793719 3.353824 2.238688 64 1 0 0.011982 2.178453 1.188265 65 1 0 -9.366989 -2.701744 -1.664222 66 1 0 -9.909327 -2.274536 -0.030452 67 1 0 -6.892768 0.475827 2.649291 68 1 0 -5.901341 -0.933666 2.257784 69 1 0 3.879140 0.543841 -1.591793 70 1 0 5.535098 1.199689 -1.584842 71 1 0 -6.764128 1.188604 0.219808 72 1 0 -5.918739 -0.321532 -0.141590 73 1 0 -3.280236 4.016236 1.676735 74 1 0 -1.350878 0.697746 -0.372367 75 1 0 -1.700176 2.194620 -1.254851 76 1 0 -3.022060 1.133134 -0.747442 77 1 0 -2.944064 4.117933 -0.055432 78 1 0 -4.191013 3.009707 0.528473 79 1 0 3.960627 -2.514481 1.471928 80 1 0 5.938855 0.271813 0.670980 81 1 0 3.691706 -1.854015 -1.486678 82 1 0 6.030672 -1.311084 -1.617228 83 1 0 1.709462 -0.006973 1.590438 84 1 0 0.893717 -5.677836 -1.352796 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0799822 0.0211138 0.0179202 808 basis functions, 1584 primitive gaussians, 808 cartesian basis functions 200 alpha electrons 200 beta electrons nuclear repulsion energy 7634.6835678572 Hartrees. NAtoms= 84 NActive= 84 NUniq= 84 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) (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) (A) (A) (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= 9.98D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -3831.30207862 A.U. after 10 cycles Convg = 0.3955D-08 -V/T = 2.0071 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000510036 RMS 0.000073027 Step number 96 out of a maximum of 457 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.17D+00 RLast= 5.56D-02 DXMaxT set to 2.50D-01 Eigenvalues --- 0.00000 0.00051 0.00202 0.00241 0.00270 Eigenvalues --- 0.00277 0.00291 0.00340 0.00362 0.00479 Eigenvalues --- 0.00490 0.00625 0.00737 0.00752 0.00823 Eigenvalues --- 0.01021 0.01168 0.01387 0.01446 0.01687 Eigenvalues --- 0.01785 0.01878 0.01999 0.02115 0.02196 Eigenvalues --- 0.02207 0.02230 0.02271 0.02415 0.02530 Eigenvalues --- 0.02563 0.02655 0.02691 0.02752 0.02836 Eigenvalues --- 0.02909 0.02996 0.03124 0.03273 0.03417 Eigenvalues --- 0.03710 0.03967 0.04112 0.04180 0.04385 Eigenvalues --- 0.04448 0.04508 0.04525 0.04628 0.04831 Eigenvalues --- 0.05012 0.05067 0.05185 0.05281 0.05341 Eigenvalues --- 0.05357 0.05417 0.05429 0.05448 0.05482 Eigenvalues --- 0.05514 0.05558 0.05579 0.05586 0.05649 Eigenvalues --- 0.05752 0.05777 0.05819 0.05979 0.06088 Eigenvalues --- 0.06109 0.06548 0.06793 0.06908 0.07502 Eigenvalues --- 0.07616 0.08662 0.09162 0.09209 0.09764 Eigenvalues --- 0.09794 0.09988 0.10325 0.10908 0.11710 Eigenvalues --- 0.12146 0.12319 0.12901 0.12966 0.13009 Eigenvalues --- 0.13276 0.13555 0.13780 0.14033 0.14084 Eigenvalues --- 0.14285 0.14467 0.15151 0.15624 0.15713 Eigenvalues --- 0.15795 0.15871 0.15930 0.15968 0.15984 Eigenvalues --- 0.15996 0.16013 0.16031 0.16041 0.16061 Eigenvalues --- 0.16086 0.16117 0.16168 0.16194 0.16235 Eigenvalues --- 0.16508 0.16619 0.16708 0.17002 0.17443 Eigenvalues --- 0.17508 0.18236 0.18492 0.18810 0.19547 Eigenvalues --- 0.20102 0.20443 0.21035 0.21069 0.21477 Eigenvalues --- 0.21864 0.21939 0.22002 0.22111 0.22307 Eigenvalues --- 0.22518 0.22662 0.22906 0.23546 0.23658 Eigenvalues --- 0.24043 0.24519 0.24739 0.24905 0.25034 Eigenvalues --- 0.25216 0.25356 0.25452 0.25672 0.25796 Eigenvalues --- 0.26021 0.26367 0.26387 0.26692 0.26995 Eigenvalues --- 0.27153 0.27416 0.27718 0.27917 0.27951 Eigenvalues --- 0.28149 0.29038 0.29971 0.30812 0.33644 Eigenvalues --- 0.33883 0.33952 0.34148 0.34166 0.34199 Eigenvalues --- 0.34235 0.34255 0.34305 0.34326 0.34365 Eigenvalues --- 0.34442 0.34462 0.34486 0.34503 0.34546 Eigenvalues --- 0.34580 0.34614 0.34643 0.34682 0.34924 Eigenvalues --- 0.35130 0.35829 0.36117 0.36616 0.37229 Eigenvalues --- 0.38703 0.39026 0.40257 0.41260 0.41758 Eigenvalues --- 0.41944 0.43944 0.44228 0.44416 0.45176 Eigenvalues --- 0.46894 0.47592 0.48088 0.49477 0.50193 Eigenvalues --- 0.50611 0.51344 0.51543 0.52316 0.52673 Eigenvalues --- 0.53414 0.53672 0.54357 0.55641 0.55922 Eigenvalues --- 0.57757 0.60583 0.61066 0.61476 0.62392 Eigenvalues --- 0.63800 0.65030 0.66907 0.68942 0.70516 Eigenvalues --- 0.72175 0.75526 0.76630 0.76970 0.79067 Eigenvalues --- 0.80445 0.86348 0.91690 0.92044 0.93674 Eigenvalues --- 0.94679 0.97013 0.98238 0.99463 1.00453 Eigenvalues --- 1.01439 1.02140 1.06152 1.12252 2.82668 Eigenvalues --- 15.023781000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.79960 -0.14909 0.17579 0.17370 Cosine: 0.760 > 0.500 Length: 0.714 GDIIS step was calculated using 4 of the last 44 vectors. Iteration 1 RMS(Cart)= 0.00557941 RMS(Int)= 0.00000485 Iteration 2 RMS(Cart)= 0.00002028 RMS(Int)= 0.00000124 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000124 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.49000 0.00001 0.00001 0.00001 0.00002 3.49002 R2 2.55048 0.00000 0.00001 -0.00001 0.00000 2.55048 R3 3.13411 -0.00020 0.00041 -0.00062 -0.00021 3.13391 R4 2.97258 -0.00014 -0.00008 0.00003 -0.00005 2.97253 R5 3.02510 0.00012 0.00003 0.00006 0.00008 3.02518 R6 2.80771 0.00001 -0.00005 0.00008 0.00003 2.80773 R7 3.12147 0.00002 -0.00023 0.00037 0.00014 3.12161 R8 3.00122 -0.00017 -0.00012 0.00002 -0.00010 3.00112 R9 3.00384 -0.00020 -0.00011 0.00007 -0.00004 3.00381 R10 2.81396 0.00010 0.00020 -0.00026 -0.00006 2.81390 R11 3.03481 -0.00005 -0.00003 -0.00011 -0.00014 3.03466 R12 3.03822 0.00002 0.00004 -0.00007 -0.00004 3.03819 R13 3.04590 -0.00004 -0.00005 0.00013 0.00008 3.04598 R14 2.79932 0.00002 0.00002 -0.00001 0.00001 2.79933 R15 2.76238 -0.00003 0.00019 -0.00028 -0.00009 2.76230 R16 2.73939 -0.00009 -0.00008 -0.00004 -0.00012 2.73927 R17 2.72015 -0.00010 -0.00013 0.00007 -0.00006 2.72010 R18 1.86742 0.00001 0.00019 -0.00029 -0.00009 1.86732 R19 1.87130 0.00012 0.00007 0.00001 0.00009 1.87139 R20 1.83625 0.00003 0.00002 -0.00002 -0.00000 1.83625 R21 1.83661 0.00003 0.00002 -0.00002 -0.00000 1.83661 R22 2.65349 0.00006 0.00004 0.00003 0.00006 2.65355 R23 1.86496 -0.00002 0.00001 -0.00002 -0.00001 1.86495 R24 2.62398 0.00003 -0.00004 0.00006 0.00002 2.62400 R25 1.86545 0.00000 0.00004 -0.00008 -0.00004 1.86542 R26 2.66869 -0.00011 0.00010 -0.00014 -0.00004 2.66865 R27 2.72602 0.00009 0.00008 0.00007 0.00015 2.72617 R28 2.33124 -0.00000 -0.00000 -0.00003 -0.00004 2.33120 R29 2.31779 0.00003 -0.00000 0.00001 0.00001 2.31780 R30 2.75905 -0.00000 -0.00004 0.00003 -0.00001 2.75904 R31 2.56276 0.00010 0.00009 -0.00006 0.00002 2.56279 R32 1.90855 0.00001 0.00001 -0.00003 -0.00001 1.90854 R33 2.75284 0.00000 -0.00004 0.00003 -0.00001 2.75283 R34 2.58189 0.00001 0.00001 -0.00002 -0.00000 2.58189 R35 1.90868 0.00002 0.00001 -0.00001 0.00000 1.90869 R36 2.53535 0.00008 0.00008 -0.00008 -0.00000 2.53535 R37 1.90726 0.00000 0.00000 -0.00002 -0.00002 1.90724 R38 1.92415 -0.00003 0.00002 -0.00011 -0.00009 1.92406 R39 2.77253 0.00008 -0.00018 0.00032 0.00014 2.77267 R40 2.61191 -0.00004 0.00004 -0.00011 -0.00007 2.61184 R41 2.60275 0.00006 0.00003 0.00003 0.00006 2.60280 R42 2.61365 -0.00006 -0.00016 0.00018 0.00002 2.61367 R43 2.48411 0.00001 -0.00004 0.00007 0.00004 2.48415 R44 2.55770 -0.00006 -0.00009 0.00004 -0.00005 2.55765 R45 2.52253 0.00007 0.00009 -0.00007 0.00001 2.52254 R46 2.54235 0.00003 0.00002 0.00002 0.00004 2.54239 R47 2.53428 -0.00004 -0.00004 -0.00001 -0.00005 2.53423 R48 2.97572 0.00001 0.00030 -0.00042 -0.00012 2.97560 R49 2.91369 -0.00003 0.00004 -0.00005 -0.00000 2.91369 R50 2.90942 -0.00000 0.00002 -0.00006 -0.00005 2.90938 R51 2.90992 -0.00001 -0.00003 -0.00001 -0.00004 2.90988 R52 2.91290 -0.00007 -0.00012 0.00003 -0.00010 2.91280 R53 2.07704 0.00002 -0.00001 0.00006 0.00005 2.07709 R54 2.89861 0.00001 0.00002 -0.00001 0.00001 2.89863 R55 2.06431 -0.00001 0.00002 -0.00002 -0.00001 2.06430 R56 2.06796 -0.00000 0.00000 -0.00001 -0.00000 2.06795 R57 2.06568 -0.00001 -0.00006 0.00008 0.00002 2.06569 R58 2.05602 -0.00001 -0.00002 0.00001 -0.00001 2.05601 R59 2.06900 0.00001 0.00004 -0.00004 0.00000 2.06900 R60 2.06548 -0.00001 -0.00005 0.00005 -0.00000 2.06548 R61 2.90170 -0.00001 0.00001 -0.00003 -0.00002 2.90167 R62 2.06237 -0.00000 -0.00000 0.00000 -0.00000 2.06237 R63 2.06692 0.00001 -0.00002 0.00001 -0.00001 2.06691 R64 2.87798 -0.00006 -0.00006 -0.00000 -0.00006 2.87792 R65 2.06538 0.00001 -0.00003 0.00007 0.00004 2.06542 R66 2.06846 -0.00000 0.00006 -0.00009 -0.00003 2.06843 R67 2.88757 -0.00001 0.00001 -0.00006 -0.00004 2.88753 R68 2.07573 0.00001 0.00001 -0.00000 0.00001 2.07574 R69 2.06930 -0.00000 0.00002 -0.00001 0.00001 2.06931 R70 2.06841 0.00000 -0.00001 0.00002 0.00001 2.06842 R71 2.06645 -0.00000 -0.00006 0.00009 0.00002 2.06647 R72 2.06837 0.00000 0.00001 -0.00000 0.00000 2.06837 R73 2.07496 0.00001 -0.00001 0.00004 0.00003 2.07499 R74 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06583 R75 2.06955 0.00001 0.00006 -0.00009 -0.00002 2.06953 R76 2.92554 0.00001 -0.00031 0.00044 0.00014 2.92568 R77 2.07319 0.00001 0.00008 -0.00011 -0.00003 2.07316 R78 2.90979 -0.00001 0.00012 -0.00022 -0.00010 2.90968 R79 2.06427 -0.00002 -0.00002 0.00002 -0.00000 2.06427 R80 2.89914 0.00009 0.00019 -0.00029 -0.00010 2.89904 R81 2.08658 -0.00000 -0.00000 -0.00001 -0.00001 2.08657 R82 2.06715 0.00001 0.00003 -0.00002 0.00001 2.06715 R83 2.67531 0.00001 -0.00002 0.00010 0.00008 2.67539 R84 2.63688 0.00003 -0.00002 0.00002 0.00000 2.63689 R85 2.04036 -0.00002 -0.00002 0.00002 0.00001 2.04037 R86 2.05544 0.00001 0.00000 -0.00000 0.00000 2.05544 A1 1.68295 0.00001 0.00004 -0.00001 0.00003 1.68298 A2 1.84460 -0.00048 -0.00027 0.00008 -0.00018 1.84442 A3 1.80369 0.00009 -0.00040 0.00069 0.00030 1.80399 A4 1.90923 0.00012 0.00000 0.00013 0.00013 1.90937 A5 1.83357 0.00001 0.00074 -0.00098 -0.00025 1.83332 A6 2.01523 0.00024 -0.00042 0.00079 0.00037 2.01560 A7 2.03696 -0.00006 0.00029 -0.00066 -0.00037 2.03660 A8 1.81538 -0.00048 0.00028 -0.00098 -0.00070 1.81468 A9 1.81187 0.00016 -0.00009 0.00015 0.00006 1.81193 A10 1.90949 0.00003 0.00000 0.00016 0.00016 1.90965 A11 1.79158 0.00020 0.00030 -0.00038 -0.00008 1.79151 A12 2.03149 0.00005 -0.00020 0.00057 0.00037 2.03185 A13 2.07530 -0.00001 -0.00022 0.00026 0.00005 2.07534 A14 1.76853 0.00003 0.00001 -0.00012 -0.00012 1.76842 A15 1.76628 -0.00002 0.00008 -0.00027 -0.00019 1.76609 A16 2.04188 -0.00001 -0.00010 0.00041 0.00032 2.04219 A17 1.81156 -0.00004 -0.00008 0.00042 0.00034 1.81190 A18 2.01760 0.00001 0.00011 -0.00033 -0.00022 2.01738 A19 2.01946 0.00002 -0.00002 -0.00009 -0.00011 2.01934 A20 1.96960 0.00048 -0.00020 0.00026 0.00006 1.96966 A21 2.23229 -0.00051 -0.00077 0.00125 0.00048 2.23277 A22 2.09144 -0.00021 -0.00008 0.00043 0.00035 2.09178 A23 2.07854 0.00005 -0.00011 0.00035 0.00024 2.07878 A24 1.89332 -0.00002 -0.00013 0.00025 0.00012 1.89344 A25 1.89373 -0.00007 0.00001 -0.00012 -0.00010 1.89363 A26 1.92307 0.00001 0.00002 -0.00023 -0.00021 1.92286 A27 1.93197 0.00000 -0.00007 0.00003 -0.00003 1.93194 A28 1.93565 -0.00006 -0.00027 0.00029 0.00002 1.93568 A29 1.84356 0.00005 0.00024 -0.00034 -0.00010 1.84346 A30 1.93317 0.00002 -0.00010 0.00006 -0.00003 1.93314 A31 2.13986 -0.00000 0.00008 -0.00018 -0.00009 2.13976 A32 2.07105 0.00000 -0.00000 0.00007 0.00007 2.07112 A33 2.07064 -0.00000 -0.00004 0.00009 0.00005 2.07069 A34 2.12986 -0.00001 0.00006 -0.00008 -0.00002 2.12984 A35 2.07286 -0.00000 0.00004 -0.00003 0.00001 2.07287 A36 2.07567 0.00001 0.00003 0.00002 0.00005 2.07572 A37 2.05400 0.00002 0.00007 0.00003 0.00010 2.05411 A38 2.13797 -0.00003 -0.00010 -0.00000 -0.00010 2.13786 A39 2.09033 0.00001 -0.00000 0.00019 0.00018 2.09051 A40 2.21817 0.00006 0.00047 -0.00085 -0.00038 2.21780 A41 2.20838 -0.00002 -0.00057 0.00105 0.00048 2.20886 A42 1.85273 -0.00003 -0.00003 0.00001 -0.00002 1.85271 A43 1.82795 -0.00001 0.00002 -0.00001 0.00001 1.82796 A44 2.07551 -0.00000 -0.00007 0.00006 -0.00000 2.07551 A45 1.94666 -0.00000 0.00007 -0.00005 0.00001 1.94668 A46 1.82094 -0.00004 -0.00002 -0.00015 -0.00017 1.82076 A47 1.96138 -0.00002 0.00020 -0.00041 -0.00021 1.96117 A48 1.91774 0.00006 -0.00025 0.00054 0.00028 1.91802 A49 1.92198 0.00001 0.00013 -0.00010 0.00002 1.92201 A50 1.91901 0.00001 0.00013 -0.00029 -0.00016 1.91885 A51 1.92054 -0.00001 -0.00017 0.00038 0.00021 1.92076 A52 1.98117 -0.00005 0.00015 -0.00049 -0.00034 1.98083 A53 1.91693 -0.00006 -0.00010 0.00017 0.00007 1.91700 A54 1.83694 0.00003 -0.00010 0.00032 0.00022 1.83716 A55 1.96672 0.00009 -0.00006 0.00027 0.00022 1.96694 A56 1.86249 -0.00002 0.00002 -0.00005 -0.00003 1.86246 A57 1.89209 -0.00001 0.00009 -0.00023 -0.00014 1.89195 A58 1.89862 -0.00001 0.00004 -0.00007 -0.00003 1.89859 A59 1.91752 -0.00000 -0.00009 0.00010 0.00000 1.91752 A60 1.91253 0.00001 0.00008 -0.00005 0.00003 1.91256 A61 1.90304 0.00000 0.00002 -0.00006 -0.00004 1.90300 A62 1.92441 -0.00000 0.00004 -0.00001 0.00003 1.92444 A63 1.90767 -0.00000 -0.00010 0.00010 0.00000 1.90768 A64 1.94505 0.00005 0.00010 -0.00013 -0.00002 1.94502 A65 1.82823 0.00002 -0.00007 -0.00003 -0.00010 1.82814 A66 1.91072 -0.00003 -0.00004 0.00017 0.00014 1.91085 A67 1.93785 0.00004 0.00005 -0.00019 -0.00014 1.93771 A68 1.94395 -0.00009 -0.00007 0.00018 0.00011 1.94406 A69 1.89398 0.00002 0.00002 -0.00002 0.00001 1.89398 A70 1.95798 0.00001 -0.00006 0.00006 0.00000 1.95799 A71 1.88827 -0.00001 0.00009 -0.00008 0.00001 1.88828 A72 1.88110 0.00000 -0.00011 0.00013 0.00002 1.88111 A73 1.92995 0.00000 0.00005 -0.00002 0.00003 1.92998 A74 1.91405 -0.00001 -0.00002 -0.00005 -0.00007 1.91398 A75 1.89061 0.00000 0.00005 -0.00005 0.00001 1.89062 A76 1.97104 0.00000 0.00005 -0.00013 -0.00007 1.97096 A77 1.89663 0.00000 0.00008 -0.00005 0.00002 1.89665 A78 1.88675 -0.00001 -0.00014 0.00012 -0.00003 1.88673 A79 1.90710 -0.00000 -0.00000 0.00010 0.00010 1.90720 A80 1.91630 0.00000 0.00000 0.00003 0.00003 1.91633 A81 1.88396 -0.00000 0.00001 -0.00007 -0.00006 1.88391 A82 1.87688 0.00013 0.00151 -0.00213 -0.00061 1.87627 A83 1.91476 -0.00013 -0.00014 0.00017 0.00003 1.91480 A84 1.89374 0.00004 -0.00060 0.00100 0.00039 1.89413 A85 1.95850 -0.00011 0.00017 -0.00032 -0.00014 1.95835 A86 1.91612 0.00006 -0.00080 0.00117 0.00037 1.91649 A87 1.90275 0.00001 -0.00016 0.00013 -0.00002 1.90272 A88 1.93062 0.00002 0.00007 -0.00005 0.00002 1.93064 A89 1.90687 -0.00001 0.00005 -0.00003 0.00002 1.90688 A90 1.91626 0.00000 0.00004 -0.00006 -0.00002 1.91624 A91 1.87925 0.00000 0.00004 0.00002 0.00006 1.87931 A92 1.95433 -0.00001 -0.00010 0.00006 -0.00004 1.95429 A93 1.87483 -0.00000 -0.00010 0.00006 -0.00003 1.87480 A94 1.94429 -0.00001 0.00009 -0.00027 -0.00018 1.94411 A95 1.92647 0.00001 0.00000 0.00008 0.00008 1.92655 A96 1.93932 -0.00002 -0.00012 0.00012 0.00000 1.93932 A97 1.88841 0.00001 -0.00009 0.00023 0.00014 1.88855 A98 1.87909 0.00001 0.00015 -0.00021 -0.00006 1.87903 A99 1.88412 0.00000 -0.00003 0.00005 0.00001 1.88413 A100 1.94886 0.00002 0.00004 0.00001 0.00006 1.94891 A101 1.92880 0.00000 0.00011 -0.00018 -0.00007 1.92873 A102 1.93598 0.00000 -0.00011 0.00020 0.00009 1.93607 A103 1.87672 -0.00001 0.00006 -0.00011 -0.00005 1.87667 A104 1.89060 -0.00001 -0.00002 0.00001 -0.00001 1.89059 A105 1.88040 -0.00000 -0.00008 0.00006 -0.00002 1.88038 A106 1.88211 -0.00008 -0.00037 0.00077 0.00039 1.88250 A107 1.86457 -0.00002 -0.00041 0.00060 0.00020 1.86477 A108 1.92950 0.00003 0.00024 -0.00043 -0.00019 1.92931 A109 1.97168 0.00009 0.00087 -0.00124 -0.00038 1.97130 A110 1.89856 0.00000 -0.00006 0.00001 -0.00005 1.89852 A111 1.91715 -0.00003 -0.00027 0.00030 0.00003 1.91718 A112 1.93353 0.00001 0.00052 -0.00070 -0.00019 1.93334 A113 1.84256 0.00001 0.00013 -0.00021 -0.00007 1.84249 A114 1.88325 -0.00004 0.00007 -0.00019 -0.00012 1.88313 A115 1.96483 -0.00010 -0.00117 0.00164 0.00046 1.96529 A116 1.90355 0.00007 0.00034 -0.00043 -0.00009 1.90346 A117 1.93406 0.00006 0.00016 -0.00018 -0.00002 1.93405 A118 2.01632 -0.00002 0.00025 -0.00031 -0.00006 2.01626 A119 1.97424 -0.00001 -0.00028 0.00033 0.00005 1.97429 A120 1.95951 0.00001 0.00020 -0.00033 -0.00013 1.95938 A121 1.76218 0.00004 -0.00042 0.00064 0.00023 1.76241 A122 1.87194 -0.00000 0.00005 -0.00001 0.00003 1.87198 A123 1.86349 -0.00003 0.00015 -0.00025 -0.00010 1.86339 A124 1.92524 0.00004 0.00027 -0.00031 -0.00004 1.92520 A125 1.88677 0.00002 -0.00002 0.00003 0.00002 1.88679 A126 1.91607 -0.00002 0.00002 -0.00007 -0.00004 1.91603 A127 1.78670 -0.00007 -0.00000 -0.00005 -0.00005 1.78665 A128 1.98864 0.00002 -0.00012 0.00022 0.00010 1.98874 A129 1.95495 0.00001 -0.00015 0.00016 0.00001 1.95496 A130 2.12305 -0.00001 0.00006 -0.00011 -0.00005 2.12300 A131 2.12525 -0.00002 0.00008 -0.00016 -0.00008 2.12517 A132 2.03488 0.00003 -0.00013 0.00026 0.00013 2.03501 A133 2.13830 -0.00000 0.00003 -0.00003 0.00000 2.13831 A134 2.12823 -0.00003 -0.00001 -0.00001 -0.00002 2.12821 A135 2.01663 0.00003 -0.00002 0.00004 0.00002 2.01664 A136 2.07472 0.00006 0.00021 -0.00026 -0.00005 2.07467 A137 2.14690 -0.00007 -0.00020 0.00018 -0.00002 2.14688 A138 2.06156 0.00001 -0.00001 0.00008 0.00008 2.06164 A139 2.23797 0.00000 0.00020 -0.00032 -0.00012 2.23785 A140 1.84008 0.00001 -0.00003 0.00010 0.00007 1.84015 A141 2.20508 -0.00002 -0.00017 0.00022 0.00005 2.20513 A142 2.32209 -0.00003 -0.00019 0.00035 0.00015 2.32224 A143 1.92833 0.00002 0.00005 -0.00009 -0.00004 1.92829 A144 2.03276 0.00001 0.00014 -0.00026 -0.00012 2.03265 A145 1.97556 0.00001 -0.00001 -0.00000 -0.00001 1.97554 A146 2.11354 0.00000 0.00002 0.00002 0.00004 2.11357 A147 2.19403 -0.00002 -0.00001 -0.00002 -0.00003 2.19400 A148 2.24474 0.00001 0.00004 -0.00006 -0.00002 2.24472 A149 2.01920 -0.00001 -0.00004 0.00003 -0.00001 2.01919 A150 2.01924 0.00000 0.00001 0.00003 0.00003 2.01927 D1 3.06896 -0.00001 -0.00390 0.00219 -0.00171 3.06725 D2 0.98700 -0.00001 -0.00390 0.00226 -0.00165 0.98535 D3 -1.10918 -0.00001 -0.00378 0.00210 -0.00167 -1.11085 D4 -3.08610 -0.00018 -0.00015 0.00009 -0.00006 -3.08616 D5 1.27521 -0.00006 -0.00071 0.00088 0.00016 1.27537 D6 -0.90600 -0.00011 -0.00083 0.00118 0.00035 -0.90565 D7 -0.36895 0.00011 -0.01114 0.01702 0.00588 -0.36307 D8 1.53158 0.00004 -0.01139 0.01743 0.00604 1.53762 D9 -2.48159 0.00015 -0.01069 0.01631 0.00561 -2.47597 D10 -0.90607 -0.00021 0.00184 -0.00227 -0.00042 -0.90649 D11 -2.83613 0.00028 0.00202 -0.00227 -0.00024 -2.83638 D12 1.18986 -0.00002 0.00173 -0.00198 -0.00025 1.18961 D13 -3.14108 0.00014 0.00039 -0.00086 -0.00047 -3.14155 D14 1.27311 0.00003 -0.00001 -0.00017 -0.00018 1.27293 D15 -0.95924 -0.00007 0.00031 -0.00068 -0.00037 -0.95961 D16 2.04297 -0.00033 0.00498 -0.00694 -0.00196 2.04101 D17 -2.35611 -0.00023 0.00508 -0.00721 -0.00214 -2.35825 D18 -0.05856 -0.00004 0.00489 -0.00677 -0.00187 -0.06043 D19 -0.83858 -0.00024 -0.00032 -0.00063 -0.00095 -0.83952 D20 -2.72535 0.00016 -0.00070 0.00051 -0.00019 -2.72554 D21 1.28680 -0.00008 -0.00053 -0.00013 -0.00066 1.28614 D22 -3.12341 -0.00001 -0.00184 0.00265 0.00081 -3.12260 D23 -1.26092 -0.00004 -0.00190 0.00299 0.00108 -1.25984 D24 0.94974 -0.00004 -0.00193 0.00292 0.00099 0.95072 D25 -1.81670 0.00002 -0.00020 -0.00413 -0.00433 -1.82103 D26 2.63972 0.00004 -0.00026 -0.00392 -0.00418 2.63554 D27 0.40921 0.00004 -0.00025 -0.00391 -0.00415 0.40505 D28 2.80438 -0.00003 -0.00142 0.00102 -0.00041 2.80397 D29 -1.65034 -0.00002 -0.00141 0.00091 -0.00050 -1.65083 D30 0.57903 -0.00002 -0.00135 0.00075 -0.00059 0.57844 D31 -2.07862 0.00016 0.00007 0.00100 0.00107 -2.07755 D32 2.10775 0.00008 -0.00001 0.00132 0.00131 2.10906 D33 0.07974 0.00006 0.00002 0.00127 0.00129 0.08103 D34 -2.82865 0.00018 0.01090 -0.01745 -0.00655 -2.83520 D35 -0.69411 0.00005 0.01197 -0.01906 -0.00708 -0.70119 D36 1.38295 0.00001 0.01134 -0.01820 -0.00686 1.37609 D37 -1.48746 -0.00003 -0.00013 0.00091 0.00078 -1.48668 D38 2.85525 0.00003 -0.00025 0.00110 0.00085 2.85610 D39 0.71804 0.00001 -0.00007 0.00092 0.00085 0.71889 D40 -1.27321 -0.00007 0.00026 -0.00337 -0.00311 -1.27632 D41 0.94611 -0.00002 0.00022 -0.00325 -0.00303 0.94308 D42 2.97950 -0.00004 0.00022 -0.00326 -0.00304 2.97646 D43 1.11753 -0.00003 -0.00035 0.00067 0.00032 1.11785 D44 3.13619 0.00001 -0.00094 0.00154 0.00061 3.13680 D45 -1.03656 -0.00002 -0.00079 0.00121 0.00043 -1.03614 D46 -2.34067 -0.00002 -0.00510 0.00749 0.00239 -2.33828 D47 -0.21641 0.00004 -0.00451 0.00677 0.00227 -0.21415 D48 1.86900 0.00000 -0.00494 0.00725 0.00231 1.87132 D49 1.93673 -0.00017 0.00281 -0.00444 -0.00163 1.93510 D50 -0.19507 -0.00005 0.00386 -0.00589 -0.00203 -0.19710 D51 -2.26385 -0.00011 0.00357 -0.00549 -0.00192 -2.26577 D52 -1.39016 -0.00001 -0.00117 0.00041 -0.00076 -1.39093 D53 2.77401 -0.00001 -0.00126 0.00040 -0.00086 2.77315 D54 0.73357 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0.00008 -0.00178 -0.00170 0.03475 D73 -3.10796 -0.00002 0.00026 -0.00184 -0.00158 -3.10954 D74 3.13255 0.00009 -0.00053 0.00368 0.00315 3.13570 D75 -0.01186 0.00009 -0.00036 0.00362 0.00327 -0.00859 D76 2.89251 -0.00001 -0.00135 0.00123 -0.00011 2.89240 D77 0.83609 0.00000 -0.00111 0.00072 -0.00039 0.83570 D78 -1.29751 -0.00002 -0.00131 0.00117 -0.00013 -1.29764 D79 -0.35722 0.00000 -0.00316 0.00414 0.00099 -0.35623 D80 -2.41364 0.00002 -0.00292 0.00364 0.00071 -2.41293 D81 1.73595 -0.00000 -0.00312 0.00408 0.00097 1.73692 D82 -0.08908 0.00000 -0.00143 0.00222 0.00079 -0.08829 D83 3.06344 0.00003 -0.00150 0.00248 0.00099 3.06442 D84 -3.14026 -0.00001 0.00013 -0.00029 -0.00016 -3.14042 D85 0.01225 0.00002 0.00006 -0.00002 0.00004 0.01229 D86 -3.06797 -0.00002 0.00141 -0.00225 -0.00084 -3.06881 D87 0.08521 -0.00002 0.00121 -0.00187 -0.00066 0.08455 D88 -0.01612 -0.00001 -0.00006 0.00011 0.00005 -0.01607 D89 3.13706 -0.00000 -0.00026 0.00048 0.00022 3.13729 D90 -3.14152 0.00002 -0.00035 0.00081 0.00046 -3.14106 D91 -0.00410 0.00002 0.00001 0.00013 0.00014 -0.00396 D92 0.01249 -0.00001 0.00003 -0.00015 -0.00012 0.01238 D93 -3.14132 -0.00001 0.00025 -0.00054 -0.00030 3.14156 D94 3.13008 -0.00001 0.00053 -0.00045 0.00007 3.13016 D95 -0.00883 -0.00001 0.00036 -0.00040 -0.00004 -0.00887 D96 0.00330 -0.00000 0.00002 -0.00027 -0.00025 0.00305 D97 -3.13697 0.00000 -0.00018 0.00038 0.00020 -3.13677 D98 -3.13556 0.00002 0.00007 0.00010 0.00017 -3.13539 D99 -0.00704 -0.00001 0.00016 -0.00023 -0.00006 -0.00710 D100 0.00456 0.00001 -0.00028 0.00057 0.00030 0.00486 D101 -3.13835 0.00000 -0.00008 -0.00008 -0.00016 -3.13851 D102 -0.73627 0.00001 0.00421 -0.00659 -0.00238 -0.73865 D103 -2.92931 0.00005 0.00428 -0.00665 -0.00238 -2.93168 D104 1.27914 0.00001 0.00418 -0.00649 -0.00231 1.27683 D105 1.34567 -0.00001 0.00445 -0.00702 -0.00257 1.34310 D106 -0.84737 0.00002 0.00452 -0.00708 -0.00256 -0.84993 D107 -2.92210 -0.00001 0.00443 -0.00693 -0.00250 -2.92460 D108 -2.79281 -0.00000 0.00420 -0.00643 -0.00224 -2.79505 D109 1.29733 0.00003 0.00426 -0.00649 -0.00223 1.29510 D110 -0.77740 -0.00000 0.00417 -0.00633 -0.00216 -0.77957 D111 -2.91937 -0.00010 0.00086 -0.00098 -0.00012 -2.91949 D112 -0.88845 -0.00003 0.00087 -0.00121 -0.00034 -0.88879 D113 1.22443 -0.00003 0.00088 -0.00124 -0.00035 1.22407 D114 1.25538 -0.00006 0.00057 -0.00035 0.00022 1.25560 D115 -2.99688 0.00002 0.00058 -0.00058 -0.00000 -2.99688 D116 -0.88400 0.00001 0.00060 -0.00061 -0.00002 -0.88402 D117 -0.86370 -0.00006 0.00061 -0.00057 0.00004 -0.86366 D118 1.16722 0.00002 0.00062 -0.00080 -0.00018 1.16704 D119 -3.00309 0.00001 0.00064 -0.00083 -0.00019 -3.00328 D120 -0.93326 0.00004 -0.00085 0.00124 0.00039 -0.93287 D121 -3.03158 0.00003 -0.00080 0.00107 0.00027 -3.03131 D122 1.16192 0.00003 -0.00068 0.00088 0.00020 1.16213 D123 1.08863 -0.00002 -0.00067 0.00074 0.00007 1.08869 D124 -1.00969 -0.00003 -0.00062 0.00057 -0.00005 -1.00975 D125 -3.09937 -0.00003 -0.00050 0.00038 -0.00012 -3.09949 D126 -3.07638 -0.00001 -0.00054 0.00056 0.00002 -3.07636 D127 1.10848 -0.00002 -0.00049 0.00039 -0.00010 1.10838 D128 -0.98120 -0.00001 -0.00037 0.00020 -0.00017 -0.98137 D129 0.99671 -0.00001 0.00049 -0.00094 -0.00044 0.99627 D130 3.08487 -0.00001 0.00066 -0.00118 -0.00051 3.08435 D131 -1.11392 -0.00001 0.00056 -0.00109 -0.00053 -1.11445 D132 -0.99794 0.00001 0.00059 -0.00090 -0.00030 -0.99824 D133 1.09021 0.00001 0.00076 -0.00114 -0.00038 1.08984 D134 -3.10858 0.00001 0.00066 -0.00105 -0.00039 -3.10897 D135 -3.11789 -0.00001 0.00046 -0.00083 -0.00037 -3.11826 D136 -1.02973 -0.00000 0.00063 -0.00107 -0.00044 -1.03017 D137 1.05466 -0.00001 0.00053 -0.00098 -0.00045 1.05421 D138 -0.69295 0.00001 0.00001 0.00063 0.00064 -0.69231 D139 2.44472 0.00002 0.00013 0.00065 0.00078 2.44550 D140 1.53443 -0.00003 0.00008 0.00033 0.00041 1.53484 D141 -1.61108 -0.00001 0.00020 0.00035 0.00055 -1.61054 D142 -2.69136 0.00001 0.00013 0.00028 0.00041 -2.69095 D143 0.44631 0.00002 0.00025 0.00030 0.00055 0.44686 D144 3.08940 0.00000 -0.00069 0.00061 -0.00008 3.08932 D145 0.97971 0.00000 -0.00080 0.00068 -0.00012 0.97960 D146 -1.10409 0.00000 -0.00088 0.00078 -0.00010 -1.10419 D147 -1.10280 -0.00000 -0.00076 0.00064 -0.00011 -1.10291 D148 3.07070 -0.00000 -0.00087 0.00072 -0.00015 3.07054 D149 0.98689 -0.00000 -0.00095 0.00082 -0.00014 0.98676 D150 0.99170 -0.00000 -0.00084 0.00072 -0.00012 0.99158 D151 -1.11799 -0.00000 -0.00095 0.00079 -0.00015 -1.11814 D152 3.08139 -0.00000 -0.00103 0.00089 -0.00014 3.08125 D153 -2.99575 -0.00001 0.00048 -0.00070 -0.00022 -2.99597 D154 -0.93000 0.00000 0.00060 -0.00072 -0.00013 -0.93012 D155 1.12189 -0.00000 0.00053 -0.00070 -0.00017 1.12172 D156 -0.88267 -0.00000 0.00061 -0.00078 -0.00017 -0.88285 D157 1.18308 0.00001 0.00073 -0.00081 -0.00008 1.18300 D158 -3.04822 0.00000 0.00066 -0.00078 -0.00012 -3.04834 D159 1.18045 -0.00000 0.00062 -0.00079 -0.00017 1.18029 D160 -3.03698 0.00001 0.00074 -0.00081 -0.00007 -3.03705 D161 -0.98510 0.00000 0.00068 -0.00079 -0.00011 -0.98521 D162 1.05250 -0.00014 -0.00309 0.00467 0.00158 1.05408 D163 3.11116 -0.00019 -0.00334 0.00500 0.00166 3.11282 D164 -1.01785 -0.00014 -0.00369 0.00559 0.00190 -1.01596 D165 -1.05472 -0.00000 -0.00403 0.00606 0.00203 -1.05269 D166 1.00394 -0.00005 -0.00428 0.00639 0.00211 1.00605 D167 -3.12507 0.00000 -0.00463 0.00698 0.00235 -3.12273 D168 3.10963 0.00002 -0.00338 0.00529 0.00190 3.11154 D169 -1.11489 -0.00003 -0.00363 0.00562 0.00198 -1.11290 D170 1.03928 0.00003 -0.00399 0.00620 0.00222 1.04150 D171 0.64246 -0.00002 -0.00121 0.00041 -0.00079 0.64167 D172 -2.50729 -0.00002 -0.00135 0.00052 -0.00083 -2.50812 D173 -1.44004 -0.00002 -0.00133 0.00047 -0.00086 -1.44090 D174 1.69340 -0.00002 -0.00147 0.00057 -0.00090 1.69250 D175 2.78602 -0.00001 -0.00118 0.00034 -0.00083 2.78518 D176 -0.36373 -0.00001 -0.00132 0.00045 -0.00087 -0.36460 D177 2.66825 0.00001 0.00270 -0.00403 -0.00132 2.66693 D178 0.53215 -0.00000 0.00320 -0.00471 -0.00151 0.53064 D179 -1.41542 0.00001 0.00320 -0.00470 -0.00151 -1.41692 D180 -1.54827 -0.00005 0.00248 -0.00341 -0.00093 -1.54920 D181 2.59882 -0.00006 0.00298 -0.00409 -0.00112 2.59770 D182 0.65125 -0.00005 0.00297 -0.00408 -0.00111 0.65013 D183 0.57488 -0.00000 0.00281 -0.00403 -0.00123 0.57365 D184 -1.56122 -0.00002 0.00331 -0.00472 -0.00142 -1.56264 D185 2.77439 -0.00000 0.00330 -0.00471 -0.00141 2.77298 D186 -1.48142 0.00001 -0.00175 0.00274 0.00099 -1.48042 D187 0.52325 0.00002 -0.00166 0.00263 0.00097 0.52422 D188 2.63759 -0.00001 -0.00190 0.00290 0.00100 2.63859 D189 2.69022 0.00006 -0.00179 0.00280 0.00100 2.69123 D190 -1.58830 0.00006 -0.00170 0.00268 0.00098 -1.58732 D191 0.52604 0.00003 -0.00195 0.00296 0.00101 0.52706 D192 0.55314 -0.00000 -0.00151 0.00231 0.00080 0.55394 D193 2.55780 0.00000 -0.00142 0.00220 0.00078 2.55858 D194 -1.61104 -0.00002 -0.00167 0.00248 0.00081 -1.61023 D195 -0.75607 0.00000 -0.00049 0.00063 0.00014 -0.75593 D196 -2.78863 -0.00001 -0.00078 0.00098 0.00020 -2.78843 D197 1.35717 0.00000 -0.00056 0.00067 0.00011 1.35728 D198 1.40907 0.00001 -0.00060 0.00085 0.00024 1.40931 D199 -0.62349 -0.00001 -0.00090 0.00120 0.00030 -0.62319 D200 -2.76087 0.00001 -0.00068 0.00089 0.00021 -2.76066 D201 -2.92006 0.00001 -0.00067 0.00101 0.00034 -2.91972 D202 1.33056 -0.00000 -0.00097 0.00137 0.00040 1.33096 D203 -0.80682 0.00001 -0.00075 0.00105 0.00030 -0.80652 D204 0.00487 0.00001 -0.00024 0.00001 -0.00023 0.00464 D205 -3.13236 0.00001 -0.00062 0.00072 0.00011 -3.13225 D206 -3.13952 0.00001 -0.00007 -0.00005 -0.00011 -3.13963 D207 0.00644 0.00001 -0.00044 0.00067 0.00022 0.00666 D208 -0.00535 -0.00002 -0.00004 -0.00007 -0.00011 -0.00546 D209 3.13283 -0.00002 0.00025 -0.00062 -0.00037 3.13246 D210 -3.13629 0.00000 -0.00011 0.00020 0.00008 -3.13621 D211 0.00189 0.00000 0.00018 -0.00036 -0.00018 0.00171 Item Value Threshold Converged? Maximum Force 0.000510 0.002500 YES RMS Force 0.000073 0.001667 YES Maximum Displacement 0.022730 0.010000 NO RMS Displacement 0.005584 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H36N7O16P3S)] Deg. of freedom 246 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -12.109769 -1.808175 -1.944817 2 15 0 0.786261 4.179591 -0.615582 3 15 0 3.330028 3.154799 -0.908679 4 15 0 8.091316 -1.753011 0.140124 5 8 0 1.916265 3.102513 -0.055883 6 8 0 -0.443976 4.048141 0.355788 7 8 0 4.241885 2.060159 -0.206951 8 8 0 6.536677 -2.148051 0.216765 9 8 0 0.300239 3.523687 -1.992651 10 8 0 4.003126 4.517934 -0.444505 11 8 0 8.730510 -2.779819 1.199333 12 8 0 8.501028 -2.371492 -1.290861 13 8 0 -1.395243 0.636013 2.552148 14 8 0 4.521399 -3.637883 -0.814184 15 8 0 4.054304 -0.523544 0.924805 16 8 0 1.393370 5.533128 -0.698781 17 8 0 3.043284 2.949640 -2.355387 18 8 0 8.433836 -0.326481 0.345228 19 8 0 -3.522213 -0.661859 1.280248 20 8 0 -8.849814 -0.423600 1.328507 21 7 0 -4.908703 0.893644 2.160169 22 7 0 -8.248843 -1.231849 -0.710664 23 7 0 -2.278929 -3.040150 0.105227 24 7 0 2.172168 -1.855415 0.606011 25 7 0 0.053798 -1.219001 1.004242 26 7 0 -0.625413 -4.472703 -0.668703 27 7 0 1.733524 -4.003279 -0.496437 28 6 0 -2.146294 2.316596 0.871192 29 6 0 -2.491472 1.382613 2.091008 30 6 0 -10.556138 -0.887149 -1.559122 31 6 0 -0.779062 2.929488 1.235008 32 6 0 -9.531236 -1.869193 -0.977766 33 6 0 -6.121011 0.102021 1.972278 34 6 0 4.682319 0.900008 -0.956145 35 6 0 -6.644792 0.143341 0.529466 36 6 0 -2.041998 1.537125 -0.452378 37 6 0 -3.204054 3.428725 0.747000 38 6 0 3.638107 -1.848190 0.667168 39 6 0 5.138195 -0.148724 0.049668 40 6 0 4.299963 -2.275156 -0.665717 41 6 0 5.595969 -1.455330 -0.624138 42 6 0 -3.679890 0.443974 1.803782 43 6 0 -8.015461 -0.525408 0.435278 44 6 0 -0.976396 -3.315083 -0.061619 45 6 0 1.363808 -2.862475 0.113408 46 6 0 0.056204 -2.446205 0.366338 47 6 0 1.324263 -0.908155 1.135947 48 6 0 0.669978 -4.741087 -0.847070 49 1 0 -12.832132 -0.733388 -2.325081 50 1 0 1.096656 3.320219 -2.541062 51 1 0 3.323366 5.236451 -0.492976 52 1 0 8.950155 -2.316362 2.024662 53 1 0 9.319108 -1.962894 -1.620050 54 1 0 -1.174404 -0.091034 1.922400 55 1 0 3.625984 -4.053331 -0.822695 56 1 0 -4.981533 1.789324 2.621105 57 1 0 -7.543442 -1.237239 -1.433540 58 1 0 -2.947342 -3.729742 -0.205119 59 1 0 -2.604453 -2.188657 0.558724 60 1 0 -2.764431 2.042216 2.926801 61 1 0 -10.760203 -0.107270 -0.821936 62 1 0 -10.165478 -0.428205 -2.472509 63 1 0 -0.797403 3.360768 2.239284 64 1 0 0.013236 2.185017 1.193081 65 1 0 -9.361808 -2.702065 -1.667948 66 1 0 -9.905045 -2.275283 -0.034360 67 1 0 -6.892194 0.478679 2.646420 68 1 0 -5.899996 -0.930724 2.256721 69 1 0 3.867645 0.538808 -1.588944 70 1 0 5.523465 1.195016 -1.591374 71 1 0 -6.761978 1.189690 0.216444 72 1 0 -5.915604 -0.320314 -0.143143 73 1 0 -3.283527 4.017520 1.670416 74 1 0 -1.343213 0.698885 -0.368005 75 1 0 -1.693030 2.193437 -1.254427 76 1 0 -3.014197 1.130486 -0.748155 77 1 0 -2.942842 4.117224 -0.060965 78 1 0 -4.189546 3.007834 0.521169 79 1 0 3.961165 -2.517099 1.474479 80 1 0 5.936944 0.270985 0.665387 81 1 0 3.686259 -1.859444 -1.484086 82 1 0 6.024168 -1.314529 -1.620841 83 1 0 1.708877 -0.009280 1.594074 84 1 0 0.892360 -5.682621 -1.344194 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0798673 0.0211278 0.0179248 808 basis functions, 1584 primitive gaussians, 808 cartesian basis functions 200 alpha electrons 200 beta electrons nuclear repulsion energy 7634.4173966553 Hartrees. NAtoms= 84 NActive= 84 NUniq= 84 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) (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) (A) (A) (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= 9.98D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -3831.30208175 A.U. after 9 cycles Convg = 0.8228D-08 -V/T = 2.0071 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001007471 RMS 0.000130829 Step number 97 out of a maximum of 457 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.46D+00 RLast= 2.34D-02 DXMaxT set to 2.50D-01 Eigenvalues --- 0.00003 0.00010 0.00198 0.00211 0.00222 Eigenvalues --- 0.00258 0.00276 0.00285 0.00300 0.00385 Eigenvalues --- 0.00457 0.00519 0.00678 0.00721 0.00850 Eigenvalues --- 0.00989 0.01184 0.01309 0.01396 0.01679 Eigenvalues --- 0.01720 0.01883 0.01905 0.02008 0.02138 Eigenvalues --- 0.02199 0.02215 0.02235 0.02419 0.02481 Eigenvalues --- 0.02541 0.02598 0.02684 0.02748 0.02817 Eigenvalues --- 0.02882 0.02992 0.03131 0.03233 0.03413 Eigenvalues --- 0.03665 0.03746 0.04081 0.04161 0.04331 Eigenvalues --- 0.04413 0.04506 0.04521 0.04618 0.04828 Eigenvalues --- 0.05012 0.05061 0.05178 0.05261 0.05312 Eigenvalues --- 0.05358 0.05402 0.05424 0.05445 0.05482 Eigenvalues --- 0.05514 0.05557 0.05569 0.05591 0.05649 Eigenvalues --- 0.05750 0.05775 0.05809 0.05932 0.06066 Eigenvalues --- 0.06121 0.06523 0.06797 0.06902 0.07482 Eigenvalues --- 0.07618 0.08635 0.09113 0.09208 0.09753 Eigenvalues --- 0.09785 0.09987 0.10347 0.10907 0.11706 Eigenvalues --- 0.12161 0.12315 0.12814 0.12950 0.12985 Eigenvalues --- 0.13274 0.13550 0.13766 0.14022 0.14104 Eigenvalues --- 0.14287 0.14468 0.15131 0.15548 0.15645 Eigenvalues --- 0.15764 0.15797 0.15890 0.15939 0.15966 Eigenvalues --- 0.15993 0.16011 0.16021 0.16033 0.16041 Eigenvalues --- 0.16055 0.16095 0.16150 0.16197 0.16232 Eigenvalues --- 0.16445 0.16636 0.16711 0.16888 0.17419 Eigenvalues --- 0.17607 0.18230 0.18495 0.18767 0.19325 Eigenvalues --- 0.20068 0.20322 0.20995 0.21104 0.21468 Eigenvalues --- 0.21881 0.21911 0.22011 0.22101 0.22156 Eigenvalues --- 0.22347 0.22535 0.22786 0.23207 0.23520 Eigenvalues --- 0.23782 0.24052 0.24683 0.24903 0.25033 Eigenvalues --- 0.25192 0.25319 0.25398 0.25556 0.25815 Eigenvalues --- 0.26017 0.26317 0.26386 0.26671 0.26821 Eigenvalues --- 0.27112 0.27156 0.27587 0.27975 0.27989 Eigenvalues --- 0.28250 0.28926 0.29864 0.30830 0.32818 Eigenvalues --- 0.33877 0.33945 0.34116 0.34154 0.34171 Eigenvalues --- 0.34211 0.34246 0.34285 0.34304 0.34346 Eigenvalues --- 0.34439 0.34449 0.34485 0.34495 0.34534 Eigenvalues --- 0.34581 0.34614 0.34642 0.34674 0.34917 Eigenvalues --- 0.35096 0.35220 0.35903 0.36533 0.37212 Eigenvalues --- 0.38691 0.38825 0.39480 0.40251 0.41390 Eigenvalues --- 0.41724 0.43482 0.43991 0.44290 0.45140 Eigenvalues --- 0.46768 0.47610 0.47976 0.49167 0.49823 Eigenvalues --- 0.50420 0.50792 0.51406 0.51782 0.52611 Eigenvalues --- 0.53344 0.53598 0.53955 0.55167 0.55738 Eigenvalues --- 0.56237 0.59311 0.61053 0.61298 0.62150 Eigenvalues --- 0.63792 0.64775 0.66539 0.68992 0.70417 Eigenvalues --- 0.71114 0.75554 0.76642 0.77018 0.78797 Eigenvalues --- 0.80950 0.84988 0.90685 0.91584 0.93662 Eigenvalues --- 0.94769 0.95877 0.98204 0.99034 1.00433 Eigenvalues --- 1.00523 1.01667 1.06632 1.11842 2.87866 Eigenvalues --- 23.375111000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 2.15331 -1.41100 -0.53318 0.79086 Cosine: 0.837 > 0.500 Length: 0.890 GDIIS step was calculated using 4 of the last 45 vectors. Iteration 1 RMS(Cart)= 0.01112876 RMS(Int)= 0.00006190 Iteration 2 RMS(Cart)= 0.00010184 RMS(Int)= 0.00000405 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000405 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.49002 0.00001 0.00004 0.00013 0.00017 3.49020 R2 2.55048 0.00000 0.00002 0.00001 0.00002 2.55051 R3 3.13391 -0.00023 0.00038 -0.00173 -0.00135 3.13256 R4 2.97253 -0.00017 -0.00019 0.00037 0.00018 2.97271 R5 3.02518 0.00012 0.00013 -0.00025 -0.00012 3.02506 R6 2.80773 0.00001 -0.00004 0.00012 0.00008 2.80781 R7 3.12161 -0.00002 -0.00024 0.00005 -0.00019 3.12142 R8 3.00112 -0.00016 -0.00034 -0.00064 -0.00098 3.00014 R9 3.00381 -0.00019 -0.00027 0.00020 -0.00007 3.00374 R10 2.81390 0.00008 0.00029 -0.00026 0.00003 2.81393 R11 3.03466 -0.00003 -0.00019 0.00062 0.00043 3.03509 R12 3.03819 0.00003 0.00002 -0.00017 -0.00015 3.03804 R13 3.04598 -0.00003 -0.00002 -0.00070 -0.00073 3.04525 R14 2.79933 0.00002 0.00005 -0.00012 -0.00007 2.79926 R15 2.76230 -0.00001 0.00017 -0.00133 -0.00116 2.76114 R16 2.73927 -0.00015 -0.00021 0.00034 0.00013 2.73940 R17 2.72010 -0.00009 -0.00030 0.00021 -0.00010 2.72000 R18 1.86732 0.00000 0.00022 -0.00042 -0.00020 1.86713 R19 1.87139 0.00009 0.00030 0.00042 0.00072 1.87211 R20 1.83625 0.00003 0.00003 0.00002 0.00005 1.83630 R21 1.83661 0.00003 0.00003 0.00000 0.00003 1.83664 R22 2.65355 0.00005 0.00015 0.00015 0.00030 2.65385 R23 1.86495 -0.00002 -0.00002 -0.00022 -0.00024 1.86471 R24 2.62400 0.00001 -0.00004 0.00016 0.00012 2.62412 R25 1.86542 0.00002 0.00003 -0.00013 -0.00010 1.86532 R26 2.66865 -0.00026 0.00014 -0.00006 0.00007 2.66873 R27 2.72617 -0.00002 0.00038 0.00104 0.00142 2.72759 R28 2.33120 0.00004 -0.00007 -0.00024 -0.00031 2.33089 R29 2.31780 0.00002 0.00002 0.00015 0.00016 2.31796 R30 2.75904 -0.00000 -0.00007 0.00017 0.00010 2.75914 R31 2.56279 0.00009 0.00021 0.00018 0.00039 2.56318 R32 1.90854 0.00001 0.00000 -0.00010 -0.00009 1.90844 R33 2.75283 0.00001 -0.00008 0.00015 0.00006 2.75290 R34 2.58189 0.00001 0.00002 -0.00014 -0.00012 2.58177 R35 1.90869 0.00001 0.00003 0.00000 0.00003 1.90872 R36 2.53535 0.00011 0.00015 0.00015 0.00030 2.53565 R37 1.90724 0.00001 -0.00002 -0.00007 -0.00009 1.90715 R38 1.92406 -0.00000 -0.00009 -0.00042 -0.00050 1.92356 R39 2.77267 0.00010 -0.00014 0.00044 0.00031 2.77297 R40 2.61184 0.00002 -0.00001 -0.00022 -0.00024 2.61161 R41 2.60280 0.00005 0.00012 0.00021 0.00033 2.60313 R42 2.61367 -0.00009 -0.00025 0.00020 -0.00004 2.61363 R43 2.48415 -0.00007 -0.00002 0.00003 0.00001 2.48415 R44 2.55765 -0.00006 -0.00023 -0.00016 -0.00040 2.55725 R45 2.52254 0.00008 0.00017 -0.00002 0.00015 2.52269 R46 2.54239 0.00003 0.00008 0.00006 0.00014 2.54253 R47 2.53423 -0.00001 -0.00014 -0.00011 -0.00024 2.53399 R48 2.97560 0.00000 0.00037 -0.00065 -0.00028 2.97531 R49 2.91369 -0.00000 0.00010 0.00020 0.00030 2.91399 R50 2.90938 0.00000 -0.00002 -0.00003 -0.00005 2.90933 R51 2.90988 -0.00001 -0.00012 -0.00012 -0.00024 2.90964 R52 2.91280 -0.00006 -0.00033 0.00003 -0.00031 2.91250 R53 2.07709 0.00001 0.00004 0.00015 0.00018 2.07728 R54 2.89863 0.00001 0.00005 0.00002 0.00007 2.89870 R55 2.06430 -0.00000 0.00002 -0.00013 -0.00011 2.06419 R56 2.06795 -0.00000 0.00000 -0.00004 -0.00004 2.06791 R57 2.06569 -0.00000 -0.00009 0.00009 0.00001 2.06570 R58 2.05601 -0.00001 -0.00004 0.00012 0.00008 2.05609 R59 2.06900 0.00001 0.00008 -0.00006 0.00001 2.06901 R60 2.06548 -0.00001 -0.00010 0.00009 -0.00001 2.06547 R61 2.90167 -0.00000 0.00000 0.00004 0.00005 2.90172 R62 2.06237 -0.00000 -0.00001 -0.00001 -0.00002 2.06235 R63 2.06691 0.00000 -0.00005 0.00003 -0.00001 2.06690 R64 2.87792 -0.00006 -0.00017 -0.00015 -0.00032 2.87760 R65 2.06542 0.00000 -0.00000 0.00013 0.00013 2.06555 R66 2.06843 0.00000 0.00007 -0.00032 -0.00025 2.06818 R67 2.88753 0.00000 -0.00004 -0.00030 -0.00034 2.88719 R68 2.07574 0.00001 0.00003 -0.00006 -0.00002 2.07572 R69 2.06931 -0.00000 0.00005 -0.00001 0.00003 2.06934 R70 2.06842 0.00000 0.00001 0.00010 0.00011 2.06853 R71 2.06647 -0.00000 -0.00009 0.00014 0.00005 2.06652 R72 2.06837 0.00001 0.00001 0.00005 0.00007 2.06844 R73 2.07499 0.00000 0.00002 0.00005 0.00006 2.07505 R74 2.06583 -0.00000 -0.00000 -0.00002 -0.00002 2.06582 R75 2.06953 0.00001 0.00008 -0.00011 -0.00003 2.06949 R76 2.92568 0.00007 -0.00039 0.00039 0.00001 2.92569 R77 2.07316 0.00001 0.00010 -0.00011 -0.00001 2.07315 R78 2.90968 0.00002 0.00008 -0.00041 -0.00033 2.90935 R79 2.06427 -0.00002 -0.00004 -0.00010 -0.00015 2.06413 R80 2.89904 0.00022 0.00020 -0.00054 -0.00034 2.89869 R81 2.08657 0.00000 -0.00003 -0.00006 -0.00009 2.08647 R82 2.06715 0.00001 0.00005 0.00004 0.00009 2.06724 R83 2.67539 -0.00004 0.00005 0.00013 0.00018 2.67557 R84 2.63689 0.00009 -0.00003 0.00015 0.00013 2.63701 R85 2.04037 -0.00001 -0.00002 0.00003 0.00000 2.04037 R86 2.05544 0.00001 0.00001 -0.00002 -0.00001 2.05543 A1 1.68298 0.00001 0.00011 0.00010 0.00022 1.68320 A2 1.84442 -0.00066 -0.00066 0.00016 -0.00050 1.84392 A3 1.80399 0.00016 -0.00035 0.00105 0.00070 1.80469 A4 1.90937 0.00016 0.00017 0.00055 0.00072 1.91008 A5 1.83332 -0.00012 0.00102 -0.00160 -0.00058 1.83274 A6 2.01560 0.00043 -0.00036 0.00071 0.00036 2.01596 A7 2.03660 -0.00006 0.00010 -0.00077 -0.00067 2.03592 A8 1.81468 -0.00068 -0.00026 -0.00168 -0.00194 1.81274 A9 1.81193 0.00043 -0.00006 0.00015 0.00009 1.81202 A10 1.90965 -0.00012 0.00011 0.00020 0.00031 1.90996 A11 1.79151 0.00027 0.00044 -0.00062 -0.00018 1.79133 A12 2.03185 0.00006 0.00005 0.00136 0.00141 2.03326 A13 2.07534 -0.00001 -0.00030 0.00021 -0.00008 2.07526 A14 1.76842 0.00001 -0.00010 0.00130 0.00120 1.76962 A15 1.76609 -0.00000 -0.00006 0.00058 0.00051 1.76660 A16 2.04219 -0.00001 0.00015 -0.00147 -0.00132 2.04087 A17 1.81190 -0.00003 0.00018 -0.00285 -0.00267 1.80923 A18 2.01738 0.00002 -0.00003 0.00127 0.00124 2.01862 A19 2.01934 0.00001 -0.00014 0.00097 0.00083 2.02017 A20 1.96966 0.00081 -0.00025 0.00072 0.00047 1.97013 A21 2.23277 -0.00101 -0.00069 0.00187 0.00119 2.23395 A22 2.09178 -0.00039 0.00023 0.00230 0.00254 2.09432 A23 2.07878 0.00005 0.00014 0.00026 0.00040 2.07918 A24 1.89344 -0.00003 -0.00009 0.00057 0.00048 1.89392 A25 1.89363 -0.00006 -0.00011 -0.00042 -0.00054 1.89309 A26 1.92286 0.00001 -0.00017 0.00177 0.00160 1.92446 A27 1.93194 0.00000 -0.00015 0.00041 0.00026 1.93220 A28 1.93568 -0.00011 -0.00046 -0.00002 -0.00047 1.93520 A29 1.84346 0.00004 0.00029 -0.00056 -0.00027 1.84319 A30 1.93314 0.00012 -0.00025 -0.00030 -0.00051 1.93263 A31 2.13976 0.00002 0.00002 -0.00056 -0.00055 2.13922 A32 2.07112 -0.00001 0.00008 0.00013 0.00021 2.07132 A33 2.07069 -0.00001 -0.00000 0.00001 0.00000 2.07069 A34 2.12984 -0.00000 0.00008 -0.00042 -0.00034 2.12950 A35 2.07287 0.00000 0.00007 0.00001 0.00009 2.07296 A36 2.07572 0.00000 0.00012 0.00016 0.00028 2.07600 A37 2.05411 0.00003 0.00025 0.00026 0.00048 2.05458 A38 2.13786 -0.00004 -0.00030 -0.00026 -0.00061 2.13726 A39 2.09051 0.00001 0.00021 0.00040 0.00057 2.09108 A40 2.21780 0.00043 0.00040 -0.00021 0.00019 2.21799 A41 2.20886 -0.00038 -0.00046 0.00060 0.00014 2.20900 A42 1.85271 -0.00005 -0.00009 -0.00010 -0.00019 1.85252 A43 1.82796 -0.00005 0.00004 -0.00011 -0.00006 1.82790 A44 2.07551 -0.00001 -0.00012 -0.00002 -0.00014 2.07537 A45 1.94668 -0.00000 0.00014 0.00010 0.00024 1.94692 A46 1.82076 -0.00001 -0.00020 0.00037 0.00017 1.82093 A47 1.96117 -0.00007 0.00008 -0.00081 -0.00074 1.96043 A48 1.91802 0.00008 -0.00011 0.00080 0.00069 1.91871 A49 1.92201 0.00000 0.00025 -0.00041 -0.00016 1.92185 A50 1.91885 0.00001 0.00003 -0.00067 -0.00064 1.91821 A51 1.92076 -0.00000 -0.00004 0.00067 0.00063 1.92139 A52 1.98083 -0.00003 -0.00013 -0.00079 -0.00092 1.97991 A53 1.91700 -0.00007 -0.00011 -0.00018 -0.00029 1.91671 A54 1.83716 0.00003 0.00004 0.00062 0.00066 1.83782 A55 1.96694 0.00005 0.00015 0.00074 0.00089 1.96783 A56 1.86246 0.00001 0.00002 0.00007 0.00009 1.86256 A57 1.89195 0.00002 0.00003 -0.00046 -0.00043 1.89152 A58 1.89859 -0.00000 0.00004 -0.00016 -0.00012 1.89847 A59 1.91752 -0.00001 -0.00017 -0.00001 -0.00018 1.91735 A60 1.91256 0.00001 0.00018 0.00012 0.00030 1.91286 A61 1.90300 0.00001 -0.00002 -0.00035 -0.00037 1.90263 A62 1.92444 -0.00000 0.00013 0.00010 0.00023 1.92468 A63 1.90768 -0.00000 -0.00016 0.00029 0.00013 1.90781 A64 1.94502 0.00003 0.00012 -0.00048 -0.00036 1.94466 A65 1.82814 0.00007 -0.00020 0.00034 0.00014 1.82828 A66 1.91085 -0.00008 0.00011 0.00065 0.00076 1.91162 A67 1.93771 0.00010 -0.00005 -0.00040 -0.00045 1.93726 A68 1.94406 -0.00013 -0.00004 -0.00023 -0.00026 1.94380 A69 1.89398 0.00002 0.00005 0.00017 0.00022 1.89421 A70 1.95799 0.00001 -0.00008 0.00031 0.00023 1.95821 A71 1.88828 -0.00001 0.00016 -0.00055 -0.00040 1.88788 A72 1.88111 0.00000 -0.00017 0.00067 0.00051 1.88162 A73 1.92998 0.00000 0.00012 0.00017 0.00029 1.93027 A74 1.91398 -0.00001 -0.00013 -0.00048 -0.00061 1.91337 A75 1.89062 0.00000 0.00011 -0.00012 -0.00002 1.89060 A76 1.97096 0.00001 0.00000 -0.00062 -0.00062 1.97034 A77 1.89665 0.00000 0.00016 -0.00005 0.00011 1.89676 A78 1.88673 -0.00001 -0.00029 0.00046 0.00018 1.88690 A79 1.90720 -0.00001 0.00010 0.00010 0.00020 1.90740 A80 1.91633 0.00000 0.00004 0.00011 0.00015 1.91648 A81 1.88391 0.00000 -0.00002 0.00002 -0.00000 1.88391 A82 1.87627 0.00006 0.00203 -0.00404 -0.00202 1.87426 A83 1.91480 -0.00024 -0.00024 0.00027 0.00003 1.91483 A84 1.89413 0.00021 -0.00066 0.00104 0.00038 1.89451 A85 1.95835 -0.00011 0.00009 -0.00117 -0.00109 1.95727 A86 1.91649 0.00009 -0.00093 0.00298 0.00205 1.91854 A87 1.90272 0.00001 -0.00031 0.00096 0.00065 1.90337 A88 1.93064 0.00002 0.00014 -0.00028 -0.00015 1.93049 A89 1.90688 -0.00001 0.00008 -0.00033 -0.00025 1.90663 A90 1.91624 0.00000 0.00003 -0.00017 -0.00014 1.91611 A91 1.87931 -0.00000 0.00016 0.00045 0.00060 1.87991 A92 1.95429 -0.00002 -0.00021 0.00013 -0.00008 1.95420 A93 1.87480 -0.00000 -0.00019 0.00022 0.00003 1.87483 A94 1.94411 -0.00000 -0.00003 -0.00028 -0.00031 1.94381 A95 1.92655 0.00001 0.00011 0.00030 0.00041 1.92696 A96 1.93932 -0.00001 -0.00021 0.00017 -0.00004 1.93928 A97 1.88855 0.00000 -0.00001 0.00016 0.00015 1.88870 A98 1.87903 0.00001 0.00019 -0.00025 -0.00007 1.87896 A99 1.88413 0.00000 -0.00006 -0.00009 -0.00015 1.88398 A100 1.94891 0.00001 0.00011 -0.00026 -0.00015 1.94877 A101 1.92873 0.00000 0.00011 -0.00011 0.00001 1.92874 A102 1.93607 -0.00000 -0.00006 0.00041 0.00036 1.93643 A103 1.87667 -0.00000 0.00004 -0.00012 -0.00007 1.87660 A104 1.89059 -0.00000 -0.00006 -0.00002 -0.00008 1.89051 A105 1.88038 -0.00000 -0.00016 0.00008 -0.00008 1.88030 A106 1.88250 -0.00035 -0.00019 0.00081 0.00061 1.88311 A107 1.86477 -0.00005 -0.00044 0.00053 0.00011 1.86488 A108 1.92931 0.00010 0.00020 -0.00044 -0.00024 1.92907 A109 1.97130 0.00042 0.00106 -0.00105 0.00001 1.97131 A110 1.89852 -0.00004 -0.00016 0.00008 -0.00008 1.89844 A111 1.91718 -0.00009 -0.00047 0.00007 -0.00040 1.91678 A112 1.93334 0.00002 0.00072 -0.00274 -0.00202 1.93133 A113 1.84249 0.00001 0.00009 -0.00018 -0.00008 1.84241 A114 1.88313 -0.00011 -0.00006 0.00016 0.00010 1.88323 A115 1.96529 -0.00014 -0.00152 0.00346 0.00193 1.96722 A116 1.90346 0.00009 0.00051 -0.00054 -0.00003 1.90343 A117 1.93405 0.00013 0.00029 -0.00031 -0.00001 1.93403 A118 2.01626 -0.00001 0.00033 -0.00023 0.00009 2.01635 A119 1.97429 0.00002 -0.00043 0.00047 0.00003 1.97432 A120 1.95938 0.00001 0.00020 -0.00045 -0.00024 1.95914 A121 1.76241 0.00003 -0.00050 0.00057 0.00008 1.76248 A122 1.87198 0.00001 0.00017 0.00009 0.00026 1.87224 A123 1.86339 -0.00006 0.00018 -0.00038 -0.00020 1.86319 A124 1.92520 0.00007 0.00042 0.00012 0.00054 1.92574 A125 1.88679 0.00006 -0.00004 -0.00004 -0.00009 1.88670 A126 1.91603 -0.00003 0.00000 -0.00033 -0.00032 1.91571 A127 1.78665 -0.00014 -0.00008 0.00009 0.00003 1.78668 A128 1.98874 0.00003 -0.00008 0.00018 0.00009 1.98883 A129 1.95496 0.00002 -0.00021 -0.00000 -0.00022 1.95474 A130 2.12300 0.00003 0.00006 -0.00006 0.00001 2.12301 A131 2.12517 -0.00004 0.00003 -0.00042 -0.00039 2.12478 A132 2.03501 0.00001 -0.00009 0.00048 0.00039 2.03540 A133 2.13831 -0.00001 0.00004 -0.00026 -0.00021 2.13810 A134 2.12821 -0.00002 -0.00005 -0.00003 -0.00008 2.12812 A135 2.01664 0.00003 0.00001 0.00029 0.00030 2.01694 A136 2.07467 0.00011 0.00030 -0.00034 -0.00005 2.07462 A137 2.14688 -0.00011 -0.00039 0.00005 -0.00034 2.14654 A138 2.06164 -0.00000 0.00009 0.00030 0.00039 2.06203 A139 2.23785 0.00011 0.00022 -0.00025 -0.00003 2.23781 A140 1.84015 -0.00005 0.00002 0.00016 0.00018 1.84033 A141 2.20513 -0.00006 -0.00024 0.00010 -0.00014 2.20499 A142 2.32224 -0.00012 -0.00015 0.00045 0.00030 2.32254 A143 1.92829 0.00007 0.00005 -0.00007 -0.00003 1.92826 A144 2.03265 0.00005 0.00010 -0.00038 -0.00028 2.03237 A145 1.97554 0.00008 -0.00002 0.00012 0.00010 1.97564 A146 2.11357 -0.00003 0.00006 -0.00010 -0.00004 2.11353 A147 2.19400 -0.00005 -0.00003 -0.00004 -0.00007 2.19393 A148 2.24472 0.00002 0.00003 -0.00010 -0.00007 2.24465 A149 2.01919 -0.00002 -0.00009 0.00002 -0.00007 2.01912 A150 2.01927 -0.00001 0.00006 0.00008 0.00014 2.01941 D1 3.06725 -0.00001 -0.00918 -0.00719 -0.01637 3.05088 D2 0.98535 -0.00001 -0.00909 -0.00666 -0.01575 0.96961 D3 -1.11085 -0.00001 -0.00889 -0.00709 -0.01598 -1.12684 D4 -3.08616 -0.00050 -0.00016 -0.00049 -0.00065 -3.08681 D5 1.27537 -0.00020 -0.00092 0.00080 -0.00011 1.27526 D6 -0.90565 -0.00030 -0.00091 0.00080 -0.00011 -0.90576 D7 -0.36307 0.00009 -0.01255 0.01976 0.00721 -0.35587 D8 1.53762 -0.00004 -0.01280 0.02037 0.00757 1.54519 D9 -2.47597 0.00011 -0.01207 0.01851 0.00644 -2.46953 D10 -0.90649 -0.00031 0.00290 -0.00058 0.00232 -0.90417 D11 -2.83638 0.00040 0.00339 -0.00058 0.00281 -2.83356 D12 1.18961 -0.00004 0.00291 0.00043 0.00334 1.19295 D13 -3.14155 0.00021 -0.00016 -0.00098 -0.00115 3.14049 D14 1.27293 0.00001 -0.00053 0.00020 -0.00033 1.27260 D15 -0.95961 -0.00019 -0.00020 -0.00027 -0.00047 -0.96008 D16 2.04101 -0.00082 0.00601 -0.01022 -0.00421 2.03680 D17 -2.35825 -0.00048 0.00601 -0.01080 -0.00479 -2.36304 D18 -0.06043 -0.00021 0.00603 -0.01004 -0.00401 -0.06444 D19 -0.83952 -0.00027 -0.00158 -0.00409 -0.00567 -0.84519 D20 -2.72554 0.00024 -0.00142 -0.00212 -0.00354 -2.72908 D21 1.28614 -0.00009 -0.00167 -0.00358 -0.00525 1.28090 D22 -3.12260 -0.00001 -0.00251 -0.00593 -0.00844 -3.13104 D23 -1.25984 -0.00004 -0.00236 -0.00843 -0.01079 -1.27063 D24 0.95072 -0.00003 -0.00249 -0.00766 -0.01015 0.94058 D25 -1.82103 0.00004 -0.00444 0.03238 0.02794 -1.79310 D26 2.63554 0.00004 -0.00439 0.03214 0.02775 2.66329 D27 0.40505 0.00004 -0.00434 0.03228 0.02794 0.43300 D28 2.80397 -0.00002 -0.00291 0.00356 0.00065 2.80463 D29 -1.65083 -0.00002 -0.00298 0.00435 0.00137 -1.64947 D30 0.57844 -0.00002 -0.00297 0.00439 0.00142 0.57986 D31 -2.07755 0.00029 0.00144 0.00148 0.00292 -2.07463 D32 2.10906 0.00011 0.00155 0.00201 0.00356 2.11262 D33 0.08103 0.00009 0.00155 0.00133 0.00288 0.08391 D34 -2.83520 0.00022 0.01159 -0.01989 -0.00829 -2.84349 D35 -0.70119 -0.00002 0.01282 -0.02367 -0.01085 -0.71204 D36 1.37609 -0.00003 0.01193 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-0.00214 -0.00529 0.72749 D55 1.81259 -0.00003 -0.00497 0.00592 0.00095 1.81354 D56 -0.30651 -0.00002 -0.00521 0.00623 0.00102 -0.30549 D57 -2.34689 -0.00002 -0.00512 0.00598 0.00086 -2.34602 D58 0.01736 0.00001 -0.00054 0.00318 0.00263 0.02000 D59 -3.12045 -0.00001 -0.00092 0.00202 0.00110 -3.11935 D60 3.09704 0.00002 0.00143 -0.00494 -0.00351 3.09353 D61 -0.04077 0.00001 0.00105 -0.00610 -0.00505 -0.04582 D62 1.44399 0.00002 0.00574 -0.01129 -0.00555 1.43844 D63 -2.70558 0.00002 0.00595 -0.01126 -0.00531 -2.71089 D64 -0.66476 0.00002 0.00607 -0.01133 -0.00527 -0.67003 D65 -1.59186 0.00000 0.00274 -0.00862 -0.00588 -1.59774 D66 0.54175 0.00000 0.00295 -0.00859 -0.00564 0.53611 D67 2.58257 0.00000 0.00307 -0.00867 -0.00560 2.57698 D68 0.04651 -0.00001 -0.00176 -0.00039 -0.00215 0.04436 D69 -3.08684 -0.00001 -0.00154 -0.00071 -0.00225 -3.08909 D70 3.08219 0.00001 0.00124 -0.00307 -0.00183 3.08037 D71 -0.05115 0.00001 0.00146 -0.00339 -0.00193 -0.05308 D72 0.03475 -0.00002 -0.00175 -0.00370 -0.00545 0.02930 D73 -3.10954 -0.00002 -0.00129 -0.00369 -0.00498 -3.11452 D74 3.13570 0.00007 0.00266 0.00763 0.01029 -3.13719 D75 -0.00859 0.00007 0.00313 0.00763 0.01076 0.00217 D76 2.89240 0.00003 -0.00212 -0.00448 -0.00659 2.88580 D77 0.83570 0.00007 -0.00208 -0.00505 -0.00714 0.82856 D78 -1.29764 -0.00007 -0.00208 -0.00449 -0.00657 -1.30422 D79 -0.35623 0.00003 -0.00417 -0.00039 -0.00456 -0.36079 D80 -2.41293 0.00007 -0.00413 -0.00096 -0.00510 -2.41803 D81 1.73692 -0.00007 -0.00413 -0.00040 -0.00454 1.73238 D82 -0.08829 -0.00002 -0.00167 0.00341 0.00174 -0.08654 D83 3.06442 -0.00001 -0.00163 0.00348 0.00186 3.06628 D84 -3.14042 0.00000 0.00007 -0.00004 0.00003 -3.14040 D85 0.01229 0.00001 0.00012 0.00002 0.00014 0.01243 D86 -3.06881 -0.00003 0.00162 -0.00334 -0.00171 -3.07052 D87 0.08455 -0.00003 0.00145 -0.00259 -0.00114 0.08341 D88 -0.01607 -0.00000 -0.00005 0.00004 -0.00000 -0.01607 D89 3.13729 -0.00000 -0.00022 0.00079 0.00056 3.13785 D90 -3.14106 0.00001 -0.00022 0.00076 0.00055 -3.14051 D91 -0.00396 0.00001 0.00012 0.00011 0.00023 -0.00373 D92 0.01238 -0.00001 -0.00005 -0.00009 -0.00014 0.01224 D93 3.14156 -0.00001 0.00014 -0.00088 -0.00073 3.14083 D94 3.13016 0.00000 0.00104 -0.00011 0.00093 3.13109 D95 -0.00887 -0.00000 0.00060 -0.00011 0.00049 -0.00838 D96 0.00305 0.00001 -0.00020 -0.00092 -0.00112 0.00193 D97 -3.13677 -0.00001 -0.00015 0.00080 0.00065 -3.13612 D98 -3.13539 0.00002 0.00027 -0.00023 0.00004 -3.13534 D99 -0.00710 0.00001 0.00022 -0.00031 -0.00009 -0.00719 D100 0.00486 -0.00001 -0.00022 0.00110 0.00088 0.00574 D101 -3.13851 0.00001 -0.00027 -0.00062 -0.00089 -3.13940 D102 -0.73865 0.00000 0.00458 -0.00695 -0.00237 -0.74102 D103 -2.93168 0.00008 0.00470 -0.00667 -0.00196 -2.93365 D104 1.27683 0.00002 0.00457 -0.00657 -0.00200 1.27483 D105 1.34310 -0.00004 0.00479 -0.00764 -0.00285 1.34026 D106 -0.84993 0.00004 0.00492 -0.00736 -0.00244 -0.85237 D107 -2.92460 -0.00002 0.00478 -0.00726 -0.00248 -2.92708 D108 -2.79505 -0.00004 0.00471 -0.00676 -0.00205 -2.79710 D109 1.29510 0.00004 0.00484 -0.00648 -0.00164 1.29346 D110 -0.77957 -0.00002 0.00471 -0.00638 -0.00168 -0.78125 D111 -2.91949 -0.00023 0.00117 -0.00138 -0.00021 -2.91970 D112 -0.88879 -0.00006 0.00097 -0.00151 -0.00054 -0.88933 D113 1.22407 -0.00006 0.00098 -0.00172 -0.00075 1.22332 D114 1.25560 -0.00014 0.00107 -0.00042 0.00065 1.25625 D115 -2.99688 0.00003 0.00087 -0.00055 0.00032 -2.99656 D116 -0.88402 0.00003 0.00088 -0.00077 0.00011 -0.88391 D117 -0.86366 -0.00014 0.00094 -0.00056 0.00038 -0.86328 D118 1.16704 0.00003 0.00074 -0.00069 0.00005 1.16709 D119 -3.00328 0.00003 0.00075 -0.00091 -0.00016 -3.00344 D120 -0.93287 0.00004 -0.00107 0.00205 0.00098 -0.93189 D121 -3.03131 0.00003 -0.00112 0.00184 0.00072 -3.03059 D122 1.16213 0.00004 -0.00099 0.00165 0.00067 1.16279 D123 1.08869 -0.00002 -0.00112 0.00176 0.00064 1.08934 D124 -1.00975 -0.00002 -0.00117 0.00155 0.00038 -1.00937 D125 -3.09949 -0.00002 -0.00104 0.00136 0.00032 -3.09917 D126 -3.07636 -0.00001 -0.00095 0.00110 0.00015 -3.07621 D127 1.10838 -0.00002 -0.00100 0.00089 -0.00011 1.10827 D128 -0.98137 -0.00001 -0.00087 0.00070 -0.00016 -0.98153 D129 0.99627 0.00002 0.00031 -0.00061 -0.00029 0.99598 D130 3.08435 0.00002 0.00052 -0.00099 -0.00048 3.08388 D131 -1.11445 0.00002 0.00035 -0.00069 -0.00034 -1.11479 D132 -0.99824 -0.00001 0.00061 -0.00113 -0.00052 -0.99876 D133 1.08984 -0.00001 0.00081 -0.00152 -0.00071 1.08913 D134 -3.10897 -0.00001 0.00065 -0.00121 -0.00057 -3.10954 D135 -3.11826 -0.00002 0.00031 -0.00062 -0.00032 -3.11857 D136 -1.03017 -0.00002 0.00051 -0.00101 -0.00050 -1.03067 D137 1.05421 -0.00002 0.00034 -0.00071 -0.00036 1.05384 D138 -0.69231 0.00001 0.00061 0.00262 0.00323 -0.68908 D139 2.44550 0.00003 0.00099 0.00378 0.00477 2.45027 D140 1.53484 -0.00005 0.00047 0.00200 0.00247 1.53731 D141 -1.61054 -0.00003 0.00085 0.00316 0.00401 -1.60653 D142 -2.69095 0.00001 0.00060 0.00223 0.00283 -2.68812 D143 0.44686 0.00002 0.00098 0.00339 0.00437 0.45123 D144 3.08932 0.00000 -0.00137 -0.00046 -0.00183 3.08750 D145 0.97960 0.00001 -0.00160 -0.00008 -0.00168 0.97791 D146 -1.10419 0.00000 -0.00172 0.00027 -0.00146 -1.10565 D147 -1.10291 -0.00001 -0.00156 -0.00077 -0.00233 -1.10524 D148 3.07054 -0.00000 -0.00179 -0.00039 -0.00218 3.06836 D149 0.98676 -0.00000 -0.00191 -0.00005 -0.00196 0.98480 D150 0.99158 -0.00001 -0.00169 -0.00057 -0.00226 0.98933 D151 -1.11814 -0.00000 -0.00192 -0.00019 -0.00211 -1.12026 D152 3.08125 -0.00000 -0.00204 0.00016 -0.00189 3.07937 D153 -2.99597 -0.00001 0.00053 -0.00042 0.00011 -2.99586 D154 -0.93012 0.00000 0.00085 -0.00024 0.00061 -0.92952 D155 1.12172 -0.00000 0.00069 -0.00027 0.00042 1.12213 D156 -0.88285 0.00000 0.00081 -0.00082 -0.00001 -0.88286 D157 1.18300 0.00001 0.00113 -0.00065 0.00048 1.18348 D158 -3.04834 0.00000 0.00096 -0.00067 0.00029 -3.04805 D159 1.18029 0.00000 0.00086 -0.00067 0.00019 1.18048 D160 -3.03705 0.00001 0.00119 -0.00050 0.00069 -3.03636 D161 -0.98521 0.00000 0.00102 -0.00052 0.00050 -0.98471 D162 1.05408 -0.00038 -0.00329 0.00699 0.00370 1.05778 D163 3.11282 -0.00044 -0.00368 0.00718 0.00351 3.11633 D164 -1.01596 -0.00031 -0.00397 0.00878 0.00480 -1.01115 D165 -1.05269 -0.00005 -0.00440 0.01005 0.00565 -1.04704 D166 1.00605 -0.00012 -0.00479 0.01024 0.00545 1.01150 D167 -3.12273 0.00001 -0.00508 0.01183 0.00675 -3.11598 D168 3.11154 -0.00005 -0.00342 0.00754 0.00412 3.11566 D169 -1.11290 -0.00011 -0.00381 0.00773 0.00392 -1.10898 D170 1.04150 0.00001 -0.00411 0.00933 0.00522 1.04672 D171 0.64167 -0.00002 -0.00297 0.00040 -0.00256 0.63910 D172 -2.50812 -0.00002 -0.00318 0.00072 -0.00246 -2.51058 D173 -1.44090 -0.00002 -0.00324 0.00070 -0.00254 -1.44344 D174 1.69250 -0.00002 -0.00345 0.00101 -0.00244 1.69006 D175 2.78518 -0.00001 -0.00298 0.00007 -0.00291 2.78228 D176 -0.36460 -0.00001 -0.00320 0.00039 -0.00281 -0.36741 D177 2.66693 0.00005 0.00305 -0.00252 0.00053 2.66746 D178 0.53064 0.00001 0.00375 -0.00337 0.00038 0.53103 D179 -1.41692 0.00006 0.00370 -0.00322 0.00049 -1.41644 D180 -1.54920 -0.00017 0.00314 -0.00178 0.00136 -1.54784 D181 2.59770 -0.00021 0.00384 -0.00263 0.00121 2.59891 D182 0.65013 -0.00016 0.00379 -0.00248 0.00131 0.65145 D183 0.57365 0.00000 0.00332 -0.00235 0.00097 0.57462 D184 -1.56264 -0.00004 0.00402 -0.00319 0.00083 -1.56181 D185 2.77298 0.00001 0.00397 -0.00304 0.00093 2.77391 D186 -1.48042 0.00003 -0.00156 0.00189 0.00033 -1.48010 D187 0.52422 0.00005 -0.00148 0.00194 0.00046 0.52468 D188 2.63859 -0.00000 -0.00183 0.00209 0.00026 2.63885 D189 2.69123 0.00008 -0.00164 0.00337 0.00174 2.69296 D190 -1.58732 0.00010 -0.00155 0.00342 0.00187 -1.58545 D191 0.52706 0.00004 -0.00190 0.00357 0.00167 0.52873 D192 0.55394 -0.00002 -0.00143 0.00183 0.00040 0.55434 D193 2.55858 -0.00001 -0.00134 0.00187 0.00053 2.55911 D194 -1.61023 -0.00006 -0.00170 0.00203 0.00033 -1.60990 D195 -0.75593 -0.00001 -0.00077 0.00062 -0.00015 -0.75608 D196 -2.78843 -0.00004 -0.00119 0.00045 -0.00074 -2.78917 D197 1.35728 0.00000 -0.00093 0.00018 -0.00075 1.35653 D198 1.40931 0.00000 -0.00092 0.00095 0.00003 1.40934 D199 -0.62319 -0.00003 -0.00133 0.00078 -0.00056 -0.62375 D200 -2.76066 0.00002 -0.00107 0.00051 -0.00057 -2.76123 D201 -2.91972 0.00000 -0.00088 0.00115 0.00027 -2.91945 D202 1.33096 -0.00003 -0.00129 0.00098 -0.00031 1.33065 D203 -0.80652 0.00001 -0.00103 0.00071 -0.00032 -0.80684 D204 0.00464 0.00000 -0.00068 0.00006 -0.00062 0.00401 D205 -3.13225 -0.00000 -0.00104 0.00074 -0.00030 -3.13255 D206 -3.13963 0.00001 -0.00022 0.00006 -0.00016 -3.13979 D207 0.00666 0.00000 -0.00058 0.00074 0.00017 0.00683 D208 -0.00546 -0.00002 -0.00015 -0.00008 -0.00024 -0.00570 D209 3.13246 -0.00001 0.00012 -0.00061 -0.00049 3.13197 D210 -3.13621 -0.00001 -0.00011 -0.00001 -0.00013 -3.13634 D211 0.00171 -0.00000 0.00016 -0.00054 -0.00038 0.00133 Item Value Threshold Converged? Maximum Force 0.001007 0.002500 YES RMS Force 0.000131 0.001667 YES Maximum Displacement 0.068155 0.010000 NO RMS Displacement 0.011131 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H36N7O16P3S)] Deg. of freedom 246 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -12.103264 -1.807772 -1.944739 2 15 0 0.792207 4.188814 -0.608970 3 15 0 3.331015 3.155447 -0.912468 4 15 0 8.082636 -1.754642 0.134692 5 8 0 1.918053 3.103756 -0.058500 6 8 0 -0.437255 4.054563 0.363150 7 8 0 4.236824 2.053083 -0.216191 8 8 0 6.528905 -2.154238 0.210864 9 8 0 0.300956 3.545304 -1.989951 10 8 0 4.010518 4.512665 -0.440478 11 8 0 8.724443 -2.770234 1.202977 12 8 0 8.499274 -2.385729 -1.288335 13 8 0 -1.387740 0.637830 2.551644 14 8 0 4.510625 -3.647265 -0.809111 15 8 0 4.048474 -0.526418 0.920188 16 8 0 1.403844 5.540832 -0.684035 17 8 0 3.042293 2.960571 -2.360220 18 8 0 8.417907 -0.324706 0.327407 19 8 0 -3.513168 -0.659756 1.281070 20 8 0 -8.840009 -0.425517 1.321281 21 7 0 -4.902118 0.897159 2.154713 22 7 0 -8.239729 -1.225693 -0.721150 23 7 0 -2.285972 -3.046720 0.116882 24 7 0 2.165577 -1.860913 0.612070 25 7 0 0.047484 -1.226299 1.015874 26 7 0 -0.633253 -4.476586 -0.663464 27 7 0 1.725688 -4.006649 -0.493867 28 6 0 -2.137669 2.320611 0.873494 29 6 0 -2.484176 1.385062 2.091539 30 6 0 -10.552645 -0.882907 -1.555682 31 6 0 -0.772012 2.935351 1.240763 32 6 0 -9.520946 -1.865710 -0.987689 33 6 0 -6.113410 0.104131 1.965798 34 6 0 4.669057 0.890549 -0.966596 35 6 0 -6.636413 0.147006 0.522723 36 6 0 -2.028848 1.541491 -0.449890 37 6 0 -3.195921 3.431886 0.747430 38 6 0 3.631858 -1.852127 0.668556 39 6 0 5.130301 -0.155002 0.039822 40 6 0 4.289894 -2.283926 -0.664668 41 6 0 5.586002 -1.464288 -0.629770 42 6 0 -3.672099 0.446454 1.803038 43 6 0 -8.006142 -0.523036 0.427000 44 6 0 -0.983485 -3.320651 -0.053211 45 6 0 1.356692 -2.867193 0.119085 46 6 0 0.049284 -2.452075 0.375274 47 6 0 1.318065 -0.915116 1.145685 48 6 0 0.662052 -4.744322 -0.844021 49 1 0 -12.839111 -0.730661 -2.291110 50 1 0 1.095269 3.340242 -2.540626 51 1 0 3.334639 5.235361 -0.488835 52 1 0 8.918184 -2.306010 2.034368 53 1 0 9.317299 -1.978017 -1.618809 54 1 0 -1.172743 -0.093484 1.925021 55 1 0 3.614901 -4.061932 -0.817110 56 1 0 -4.975826 1.791820 2.617375 57 1 0 -7.535829 -1.226548 -1.445529 58 1 0 -2.955115 -3.733535 -0.197857 59 1 0 -2.610507 -2.192347 0.565042 60 1 0 -2.757994 2.043511 2.928088 61 1 0 -10.757828 -0.111783 -0.809735 62 1 0 -10.167562 -0.412719 -2.465685 63 1 0 -0.793770 3.366079 2.245212 64 1 0 0.021239 2.191740 1.200518 65 1 0 -9.351142 -2.691983 -1.685675 66 1 0 -9.889268 -2.281327 -0.046283 67 1 0 -6.885237 0.478953 2.640209 68 1 0 -5.891219 -0.928712 2.248937 69 1 0 3.847816 0.528025 -1.590202 70 1 0 5.504539 1.182630 -1.610370 71 1 0 -6.753964 1.193760 0.211243 72 1 0 -5.906381 -0.315195 -0.149997 73 1 0 -3.278222 4.019766 1.671219 74 1 0 -1.329494 0.703878 -0.363311 75 1 0 -1.678380 2.197993 -1.251165 76 1 0 -2.999817 1.133802 -0.748378 77 1 0 -2.933039 4.121382 -0.059128 78 1 0 -4.180591 3.010748 0.518579 79 1 0 3.958013 -2.517916 1.477193 80 1 0 5.930862 0.267273 0.651280 81 1 0 3.674202 -1.871083 -1.482930 82 1 0 6.011493 -1.327751 -1.628275 83 1 0 1.703084 -0.016739 1.604455 84 1 0 0.883920 -5.684309 -1.344280 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0796868 0.0211677 0.0179440 808 basis functions, 1584 primitive gaussians, 808 cartesian basis functions 200 alpha electrons 200 beta electrons nuclear repulsion energy 7635.5031607811 Hartrees. NAtoms= 84 NActive= 84 NUniq= 84 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) (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) (A) (A) (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= 9.98D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -3831.30208113 A.U. after 10 cycles Convg = 0.4393D-08 -V/T = 2.0071 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001964391 RMS 0.000229489 Step number 98 out of a maximum of 457 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-7.41D-02 RLast= 7.62D-02 DXMaxT set to 1.25D-01 Eigenvalues --- 0.00000 0.00013 0.00192 0.00243 0.00252 Eigenvalues --- 0.00269 0.00285 0.00298 0.00358 0.00435 Eigenvalues --- 0.00467 0.00552 0.00674 0.00727 0.00755 Eigenvalues --- 0.01035 0.01103 0.01210 0.01370 0.01548 Eigenvalues --- 0.01776 0.01802 0.01906 0.01998 0.02119 Eigenvalues --- 0.02178 0.02223 0.02250 0.02391 0.02436 Eigenvalues --- 0.02522 0.02619 0.02676 0.02751 0.02847 Eigenvalues --- 0.02876 0.03000 0.03125 0.03232 0.03419 Eigenvalues --- 0.03554 0.03749 0.04075 0.04216 0.04319 Eigenvalues --- 0.04418 0.04508 0.04515 0.04616 0.04814 Eigenvalues --- 0.05006 0.05062 0.05177 0.05256 0.05324 Eigenvalues --- 0.05358 0.05394 0.05440 0.05444 0.05483 Eigenvalues --- 0.05510 0.05565 0.05569 0.05604 0.05642 Eigenvalues --- 0.05745 0.05776 0.05817 0.05933 0.06080 Eigenvalues --- 0.06119 0.06501 0.06772 0.06907 0.07487 Eigenvalues --- 0.07616 0.08622 0.09112 0.09197 0.09743 Eigenvalues --- 0.09793 0.09881 0.10163 0.10906 0.11703 Eigenvalues --- 0.12060 0.12292 0.12752 0.12950 0.12987 Eigenvalues --- 0.13248 0.13518 0.13647 0.13974 0.14091 Eigenvalues --- 0.14273 0.14454 0.14937 0.15214 0.15657 Eigenvalues --- 0.15775 0.15823 0.15903 0.15904 0.15966 Eigenvalues --- 0.15973 0.16011 0.16030 0.16034 0.16041 Eigenvalues --- 0.16046 0.16092 0.16191 0.16211 0.16226 Eigenvalues --- 0.16422 0.16531 0.16736 0.16829 0.17435 Eigenvalues --- 0.17594 0.18253 0.18262 0.18635 0.19476 Eigenvalues --- 0.20183 0.20446 0.20871 0.21128 0.21484 Eigenvalues --- 0.21762 0.21916 0.21984 0.22086 0.22283 Eigenvalues --- 0.22330 0.22547 0.22738 0.23187 0.23483 Eigenvalues --- 0.23946 0.24175 0.24398 0.24859 0.24903 Eigenvalues --- 0.25040 0.25315 0.25420 0.25515 0.25748 Eigenvalues --- 0.25992 0.26023 0.26379 0.26594 0.26734 Eigenvalues --- 0.26984 0.27138 0.27520 0.27843 0.27964 Eigenvalues --- 0.28128 0.29013 0.29650 0.30791 0.31468 Eigenvalues --- 0.33875 0.33946 0.34060 0.34159 0.34166 Eigenvalues --- 0.34212 0.34245 0.34270 0.34303 0.34344 Eigenvalues --- 0.34435 0.34441 0.34478 0.34496 0.34526 Eigenvalues --- 0.34579 0.34613 0.34642 0.34669 0.34817 Eigenvalues --- 0.34927 0.35185 0.35898 0.36507 0.36864 Eigenvalues --- 0.38356 0.38700 0.39374 0.40242 0.41439 Eigenvalues --- 0.41712 0.43248 0.44017 0.44301 0.45267 Eigenvalues --- 0.46753 0.47624 0.48090 0.48931 0.49960 Eigenvalues --- 0.50195 0.50853 0.51130 0.51586 0.52119 Eigenvalues --- 0.53180 0.53506 0.54065 0.55033 0.55866 Eigenvalues --- 0.56279 0.58673 0.60652 0.61117 0.61863 Eigenvalues --- 0.63692 0.64800 0.66599 0.68693 0.70620 Eigenvalues --- 0.71333 0.74819 0.76567 0.76917 0.78436 Eigenvalues --- 0.79224 0.85538 0.90001 0.92453 0.93703 Eigenvalues --- 0.94440 0.95860 0.98333 0.98927 1.00305 Eigenvalues --- 1.00937 1.01577 1.03843 1.17186 2.89416 Eigenvalues --- 13.025181000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.38248 0.61752 Cosine: 0.980 > 0.500 Length: 0.979 GDIIS step was calculated using 2 of the last 46 vectors. Iteration 1 RMS(Cart)= 0.03620260 RMS(Int)= 0.00013648 Iteration 2 RMS(Cart)= 0.00040977 RMS(Int)= 0.00000639 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000639 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.49020 -0.00003 -0.00011 -0.00001 -0.00012 3.49008 R2 2.55051 -0.00000 -0.00002 -0.00011 -0.00013 2.55038 R3 3.13256 0.00025 0.00083 -0.00416 -0.00332 3.12923 R4 2.97271 0.00006 -0.00011 0.00041 0.00030 2.97302 R5 3.02506 0.00025 0.00008 0.00032 0.00039 3.02546 R6 2.80781 -0.00002 -0.00005 0.00042 0.00037 2.80818 R7 3.12142 0.00037 0.00012 0.00366 0.00378 3.12520 R8 3.00014 0.00028 0.00060 0.00044 0.00105 3.00119 R9 3.00374 -0.00014 0.00004 -0.00082 -0.00077 3.00296 R10 2.81393 -0.00002 -0.00002 -0.00045 -0.00047 2.81346 R11 3.03509 -0.00004 -0.00026 -0.00016 -0.00043 3.03466 R12 3.03804 0.00006 0.00009 0.00004 0.00014 3.03818 R13 3.04525 0.00005 0.00045 0.00001 0.00046 3.04571 R14 2.79926 0.00002 0.00004 0.00011 0.00015 2.79941 R15 2.76114 0.00013 0.00072 0.00015 0.00087 2.76200 R16 2.73940 0.00011 -0.00008 0.00050 0.00043 2.73982 R17 2.72000 -0.00005 0.00006 -0.00024 -0.00018 2.71982 R18 1.86713 0.00004 0.00012 0.00012 0.00024 1.86737 R19 1.87211 -0.00023 -0.00044 -0.00012 -0.00056 1.87154 R20 1.83630 0.00002 -0.00003 0.00016 0.00014 1.83643 R21 1.83664 0.00002 -0.00002 0.00014 0.00012 1.83676 R22 2.65385 -0.00019 -0.00019 0.00023 0.00005 2.65390 R23 1.86471 0.00019 0.00015 0.00071 0.00086 1.86557 R24 2.62412 -0.00010 -0.00007 -0.00035 -0.00042 2.62370 R25 1.86532 0.00010 0.00006 0.00023 0.00029 1.86561 R26 2.66873 0.00026 -0.00005 -0.00005 -0.00010 2.66863 R27 2.72759 -0.00004 -0.00088 -0.00035 -0.00123 2.72636 R28 2.33089 0.00012 0.00019 0.00045 0.00064 2.33153 R29 2.31796 -0.00004 -0.00010 -0.00006 -0.00016 2.31780 R30 2.75914 -0.00001 -0.00006 0.00001 -0.00005 2.75909 R31 2.56318 -0.00006 -0.00024 -0.00042 -0.00066 2.56252 R32 1.90844 0.00006 0.00006 0.00019 0.00024 1.90869 R33 2.75290 0.00002 -0.00004 0.00019 0.00015 2.75305 R34 2.58177 0.00002 0.00007 0.00004 0.00011 2.58188 R35 1.90872 -0.00000 -0.00002 0.00003 0.00002 1.90873 R36 2.53565 -0.00014 -0.00018 -0.00075 -0.00093 2.53471 R37 1.90715 0.00003 0.00006 0.00011 0.00017 1.90732 R38 1.92356 0.00018 0.00031 0.00078 0.00109 1.92464 R39 2.77297 -0.00012 -0.00019 0.00039 0.00020 2.77317 R40 2.61161 0.00023 0.00015 0.00032 0.00047 2.61207 R41 2.60313 -0.00022 -0.00020 -0.00012 -0.00033 2.60280 R42 2.61363 -0.00015 0.00003 -0.00014 -0.00012 2.61352 R43 2.48415 -0.00009 -0.00000 -0.00004 -0.00004 2.48412 R44 2.55725 0.00006 0.00024 0.00031 0.00056 2.55781 R45 2.52269 -0.00005 -0.00009 -0.00010 -0.00019 2.52250 R46 2.54253 0.00004 -0.00008 0.00023 0.00014 2.54267 R47 2.53399 0.00002 0.00015 -0.00002 0.00013 2.53412 R48 2.97531 0.00003 0.00018 0.00020 0.00037 2.97569 R49 2.91399 0.00007 -0.00019 -0.00002 -0.00021 2.91378 R50 2.90933 -0.00001 0.00003 -0.00035 -0.00032 2.90901 R51 2.90964 0.00003 0.00015 0.00008 0.00023 2.90987 R52 2.91250 -0.00003 0.00019 -0.00028 -0.00009 2.91241 R53 2.07728 -0.00000 -0.00011 0.00024 0.00013 2.07741 R54 2.89870 0.00000 -0.00004 0.00001 -0.00003 2.89866 R55 2.06419 0.00001 0.00007 -0.00000 0.00006 2.06425 R56 2.06791 0.00001 0.00003 -0.00003 -0.00001 2.06790 R57 2.06570 0.00001 -0.00000 -0.00002 -0.00003 2.06568 R58 2.05609 -0.00004 -0.00005 -0.00006 -0.00011 2.05598 R59 2.06901 0.00001 -0.00001 0.00006 0.00006 2.06907 R60 2.06547 -0.00001 0.00001 -0.00002 -0.00001 2.06546 R61 2.90172 0.00001 -0.00003 -0.00060 -0.00062 2.90110 R62 2.06235 -0.00000 0.00001 -0.00000 0.00001 2.06236 R63 2.06690 -0.00001 0.00001 0.00017 0.00018 2.06708 R64 2.87760 0.00015 0.00020 -0.00048 -0.00028 2.87732 R65 2.06555 -0.00002 -0.00008 0.00003 -0.00006 2.06550 R66 2.06818 0.00005 0.00015 0.00001 0.00016 2.06834 R67 2.88719 0.00009 0.00021 0.00053 0.00074 2.88793 R68 2.07572 0.00001 0.00002 0.00021 0.00023 2.07595 R69 2.06934 0.00000 -0.00002 0.00004 0.00002 2.06936 R70 2.06853 -0.00003 -0.00007 -0.00008 -0.00014 2.06838 R71 2.06652 -0.00002 -0.00003 -0.00013 -0.00016 2.06636 R72 2.06844 0.00001 -0.00004 0.00009 0.00005 2.06849 R73 2.07505 -0.00001 -0.00004 0.00007 0.00003 2.07508 R74 2.06582 -0.00000 0.00001 -0.00003 -0.00001 2.06580 R75 2.06949 0.00002 0.00002 0.00001 0.00003 2.06953 R76 2.92569 -0.00008 -0.00000 0.00062 0.00062 2.92631 R77 2.07315 0.00002 0.00001 0.00001 0.00002 2.07317 R78 2.90935 0.00005 0.00021 -0.00026 -0.00005 2.90930 R79 2.06413 -0.00001 0.00009 -0.00006 0.00003 2.06416 R80 2.89869 -0.00025 0.00021 0.00014 0.00036 2.89905 R81 2.08647 0.00003 0.00006 0.00012 0.00018 2.08665 R82 2.06724 -0.00001 -0.00005 -0.00009 -0.00014 2.06710 R83 2.67557 -0.00001 -0.00011 0.00043 0.00032 2.67589 R84 2.63701 -0.00014 -0.00008 -0.00032 -0.00039 2.63662 R85 2.04037 -0.00000 -0.00000 0.00002 0.00001 2.04038 R86 2.05543 0.00001 0.00001 0.00017 0.00018 2.05560 A1 1.68320 -0.00000 -0.00013 -0.00011 -0.00025 1.68295 A2 1.84392 0.00110 0.00031 -0.00006 0.00025 1.84417 A3 1.80469 -0.00028 -0.00043 0.00324 0.00280 1.80749 A4 1.91008 -0.00040 -0.00044 -0.00148 -0.00192 1.90816 A5 1.83274 0.00020 0.00036 -0.00104 -0.00068 1.83206 A6 2.01596 -0.00052 -0.00022 0.00199 0.00177 2.01772 A7 2.03592 0.00005 0.00042 -0.00229 -0.00187 2.03405 A8 1.81274 0.00162 0.00120 -0.00217 -0.00097 1.81177 A9 1.81202 -0.00096 -0.00006 -0.00236 -0.00242 1.80960 A10 1.90996 0.00000 -0.00019 0.00094 0.00075 1.91071 A11 1.79133 -0.00031 0.00011 0.00069 0.00080 1.79212 A12 2.03326 -0.00035 -0.00087 0.00070 -0.00017 2.03310 A13 2.07526 0.00015 0.00005 0.00138 0.00143 2.07669 A14 1.76962 -0.00002 -0.00074 0.00007 -0.00068 1.76894 A15 1.76660 0.00003 -0.00032 0.00007 -0.00025 1.76635 A16 2.04087 -0.00001 0.00081 -0.00048 0.00034 2.04121 A17 1.80923 -0.00000 0.00165 -0.00007 0.00158 1.81081 A18 2.01862 0.00002 -0.00077 0.00038 -0.00039 2.01823 A19 2.02017 -0.00001 -0.00051 0.00004 -0.00047 2.01970 A20 1.97013 -0.00183 -0.00029 -0.00138 -0.00168 1.96846 A21 2.23395 0.00196 -0.00073 0.00186 0.00113 2.23508 A22 2.09432 -0.00058 -0.00157 0.00275 0.00118 2.09550 A23 2.07918 -0.00002 -0.00025 -0.00104 -0.00129 2.07789 A24 1.89392 -0.00008 -0.00030 0.00043 0.00013 1.89405 A25 1.89309 0.00000 0.00033 -0.00120 -0.00087 1.89222 A26 1.92446 0.00001 -0.00099 0.00018 -0.00081 1.92365 A27 1.93220 -0.00000 -0.00016 0.00006 -0.00010 1.93210 A28 1.93520 0.00000 0.00029 -0.00132 -0.00103 1.93417 A29 1.84319 -0.00005 0.00017 -0.00036 -0.00020 1.84300 A30 1.93263 -0.00008 0.00032 0.00063 0.00092 1.93355 A31 2.13922 0.00009 0.00034 0.00079 0.00112 2.14033 A32 2.07132 -0.00004 -0.00013 -0.00017 -0.00031 2.07102 A33 2.07069 -0.00004 -0.00000 -0.00027 -0.00029 2.07041 A34 2.12950 0.00004 0.00021 0.00022 0.00043 2.12993 A35 2.07296 -0.00001 -0.00005 0.00019 0.00013 2.07309 A36 2.07600 -0.00003 -0.00017 0.00015 -0.00003 2.07597 A37 2.05458 -0.00002 -0.00029 -0.00031 -0.00068 2.05390 A38 2.13726 -0.00002 0.00037 0.00041 0.00071 2.13797 A39 2.09108 0.00004 -0.00035 0.00066 0.00024 2.09132 A40 2.21799 -0.00000 -0.00012 -0.00144 -0.00156 2.21643 A41 2.20900 -0.00002 -0.00009 0.00160 0.00151 2.21051 A42 1.85252 0.00002 0.00012 0.00004 0.00016 1.85268 A43 1.82790 0.00017 0.00004 0.00050 0.00054 1.82843 A44 2.07537 -0.00004 0.00009 0.00003 0.00012 2.07549 A45 1.94692 0.00006 -0.00015 -0.00015 -0.00030 1.94662 A46 1.82093 0.00004 -0.00010 -0.00100 -0.00111 1.81982 A47 1.96043 0.00011 0.00046 -0.00112 -0.00067 1.95976 A48 1.91871 -0.00015 -0.00043 0.00099 0.00057 1.91928 A49 1.92185 -0.00001 0.00010 0.00189 0.00199 1.92383 A50 1.91821 0.00003 0.00039 -0.00082 -0.00042 1.91779 A51 1.92139 -0.00001 -0.00039 0.00002 -0.00037 1.92102 A52 1.97991 0.00019 0.00057 -0.00017 0.00040 1.98031 A53 1.91671 0.00007 0.00018 0.00041 0.00059 1.91730 A54 1.83782 -0.00010 -0.00041 0.00085 0.00044 1.83826 A55 1.96783 -0.00022 -0.00055 -0.00044 -0.00099 1.96684 A56 1.86256 -0.00001 -0.00006 0.00022 0.00016 1.86272 A57 1.89152 0.00006 0.00027 -0.00084 -0.00057 1.89095 A58 1.89847 0.00002 0.00008 0.00004 0.00011 1.89859 A59 1.91735 -0.00002 0.00011 -0.00032 -0.00022 1.91713 A60 1.91286 0.00000 -0.00018 0.00024 0.00006 1.91292 A61 1.90263 0.00002 0.00023 0.00054 0.00076 1.90340 A62 1.92468 -0.00002 -0.00014 -0.00051 -0.00065 1.92402 A63 1.90781 -0.00000 -0.00008 0.00001 -0.00007 1.90774 A64 1.94466 -0.00022 0.00022 0.00177 0.00199 1.94665 A65 1.82828 -0.00006 -0.00009 -0.00128 -0.00136 1.82692 A66 1.91162 0.00016 -0.00047 -0.00042 -0.00089 1.91072 A67 1.93726 -0.00007 0.00028 -0.00237 -0.00209 1.93517 A68 1.94380 0.00020 0.00016 0.00134 0.00150 1.94530 A69 1.89421 -0.00003 -0.00014 0.00078 0.00065 1.89485 A70 1.95821 -0.00001 -0.00014 -0.00012 -0.00026 1.95795 A71 1.88788 -0.00000 0.00024 -0.00048 -0.00023 1.88765 A72 1.88162 0.00000 -0.00031 0.00056 0.00024 1.88186 A73 1.93027 -0.00001 -0.00018 -0.00044 -0.00062 1.92965 A74 1.91337 0.00002 0.00038 0.00052 0.00090 1.91427 A75 1.89060 -0.00000 0.00001 -0.00002 -0.00001 1.89059 A76 1.97034 0.00008 0.00038 0.00080 0.00118 1.97152 A77 1.89676 0.00000 -0.00007 -0.00000 -0.00007 1.89669 A78 1.88690 -0.00005 -0.00011 -0.00035 -0.00046 1.88645 A79 1.90740 -0.00004 -0.00012 -0.00013 -0.00026 1.90714 A80 1.91648 -0.00001 -0.00009 -0.00002 -0.00012 1.91636 A81 1.88391 0.00002 0.00000 -0.00034 -0.00034 1.88357 A82 1.87426 0.00112 0.00124 -0.00215 -0.00091 1.87335 A83 1.91483 -0.00014 -0.00002 0.00018 0.00016 1.91499 A84 1.89451 -0.00059 -0.00023 0.00052 0.00028 1.89480 A85 1.95727 0.00001 0.00067 0.00093 0.00160 1.95886 A86 1.91854 -0.00051 -0.00127 0.00006 -0.00121 1.91734 A87 1.90337 0.00010 -0.00040 0.00043 0.00003 1.90340 A88 1.93049 0.00009 0.00009 0.00144 0.00154 1.93203 A89 1.90663 0.00000 0.00016 0.00055 0.00071 1.90734 A90 1.91611 -0.00001 0.00008 0.00054 0.00062 1.91673 A91 1.87991 -0.00004 -0.00037 -0.00072 -0.00110 1.87882 A92 1.95420 -0.00004 0.00005 -0.00083 -0.00078 1.95342 A93 1.87483 0.00000 -0.00002 -0.00105 -0.00107 1.87376 A94 1.94381 -0.00001 0.00019 -0.00041 -0.00023 1.94358 A95 1.92696 -0.00001 -0.00025 0.00034 0.00009 1.92705 A96 1.93928 -0.00000 0.00003 -0.00070 -0.00067 1.93860 A97 1.88870 0.00001 -0.00009 0.00098 0.00089 1.88959 A98 1.87896 0.00000 0.00004 -0.00013 -0.00009 1.87888 A99 1.88398 0.00001 0.00009 -0.00004 0.00005 1.88403 A100 1.94877 0.00001 0.00009 0.00047 0.00056 1.94933 A101 1.92874 0.00000 -0.00000 -0.00048 -0.00049 1.92825 A102 1.93643 -0.00003 -0.00022 -0.00007 -0.00029 1.93613 A103 1.87660 -0.00000 0.00005 -0.00021 -0.00016 1.87643 A104 1.89051 0.00001 0.00005 0.00022 0.00026 1.89078 A105 1.88030 0.00001 0.00005 0.00007 0.00011 1.88042 A106 1.88311 0.00015 -0.00038 0.00123 0.00086 1.88397 A107 1.86488 0.00006 -0.00007 0.00067 0.00059 1.86548 A108 1.92907 -0.00007 0.00015 -0.00068 -0.00053 1.92854 A109 1.97131 -0.00024 -0.00001 -0.00137 -0.00137 1.96993 A110 1.89844 0.00003 0.00005 0.00015 0.00019 1.89863 A111 1.91678 0.00007 0.00025 0.00000 0.00026 1.91703 A112 1.93133 0.00042 0.00124 0.00076 0.00201 1.93334 A113 1.84241 -0.00009 0.00005 -0.00076 -0.00072 1.84169 A114 1.88323 0.00002 -0.00006 0.00010 0.00004 1.88327 A115 1.96722 -0.00029 -0.00119 0.00104 -0.00015 1.96707 A116 1.90343 -0.00005 0.00002 -0.00115 -0.00114 1.90230 A117 1.93403 0.00001 0.00001 0.00002 0.00003 1.93406 A118 2.01635 0.00006 -0.00006 -0.00009 -0.00014 2.01621 A119 1.97432 -0.00006 -0.00002 0.00032 0.00030 1.97463 A120 1.95914 -0.00000 0.00015 -0.00025 -0.00010 1.95904 A121 1.76248 -0.00008 -0.00005 0.00083 0.00077 1.76325 A122 1.87224 0.00002 -0.00016 -0.00006 -0.00022 1.87202 A123 1.86319 0.00006 0.00012 -0.00072 -0.00059 1.86259 A124 1.92574 0.00000 -0.00033 -0.00053 -0.00086 1.92488 A125 1.88670 -0.00015 0.00005 0.00008 0.00014 1.88684 A126 1.91571 0.00004 0.00020 0.00055 0.00075 1.91646 A127 1.78668 0.00019 -0.00002 -0.00007 -0.00009 1.78659 A128 1.98883 -0.00009 -0.00006 -0.00012 -0.00018 1.98866 A129 1.95474 0.00000 0.00014 0.00004 0.00018 1.95492 A130 2.12301 -0.00001 -0.00000 -0.00080 -0.00081 2.12220 A131 2.12478 0.00009 0.00024 0.00054 0.00079 2.12556 A132 2.03540 -0.00008 -0.00024 0.00026 0.00002 2.03542 A133 2.13810 -0.00000 0.00013 -0.00005 0.00009 2.13818 A134 2.12812 0.00002 0.00005 0.00040 0.00045 2.12857 A135 2.01694 -0.00002 -0.00018 -0.00036 -0.00055 2.01639 A136 2.07462 0.00008 0.00003 0.00061 0.00064 2.07526 A137 2.14654 -0.00004 0.00021 -0.00023 -0.00002 2.14652 A138 2.06203 -0.00004 -0.00024 -0.00038 -0.00062 2.06141 A139 2.23781 0.00016 0.00002 -0.00013 -0.00011 2.23770 A140 1.84033 -0.00004 -0.00011 0.00012 0.00001 1.84033 A141 2.20499 -0.00012 0.00009 -0.00000 0.00008 2.20507 A142 2.32254 -0.00006 -0.00019 0.00002 -0.00016 2.32238 A143 1.92826 -0.00006 0.00002 -0.00029 -0.00027 1.92799 A144 2.03237 0.00012 0.00017 0.00026 0.00043 2.03280 A145 1.97564 -0.00009 -0.00006 -0.00039 -0.00045 1.97520 A146 2.11353 0.00008 0.00002 0.00059 0.00061 2.11415 A147 2.19393 0.00002 0.00004 -0.00020 -0.00016 2.19378 A148 2.24465 -0.00000 0.00005 0.00024 0.00029 2.24493 A149 2.01912 0.00000 0.00004 -0.00012 -0.00008 2.01904 A150 2.01941 -0.00000 -0.00009 -0.00011 -0.00020 2.01921 D1 3.05088 0.00001 0.01011 -0.00738 0.00273 3.05361 D2 0.96961 -0.00002 0.00972 -0.00786 0.00186 0.97147 D3 -1.12684 -0.00000 0.00987 -0.00783 0.00204 -1.12480 D4 -3.08681 0.00079 0.00040 -0.00382 -0.00342 -3.09023 D5 1.27526 0.00029 0.00007 -0.00391 -0.00384 1.27142 D6 -0.90576 0.00061 0.00007 -0.00232 -0.00225 -0.90801 D7 -0.35587 0.00003 -0.00445 0.01689 0.01244 -0.34342 D8 1.54519 0.00022 -0.00467 0.02005 0.01537 1.56056 D9 -2.46953 0.00006 -0.00398 0.01759 0.01361 -2.45592 D10 -0.90417 0.00059 -0.00143 -0.00089 -0.00232 -0.90650 D11 -2.83356 -0.00058 -0.00174 -0.00167 -0.00341 -2.83697 D12 1.19295 -0.00008 -0.00206 -0.00172 -0.00378 1.18917 D13 3.14049 -0.00018 0.00071 -0.00410 -0.00340 3.13709 D14 1.27260 -0.00006 0.00021 -0.00334 -0.00313 1.26947 D15 -0.96008 0.00038 0.00029 -0.00406 -0.00377 -0.96385 D16 2.03680 0.00115 0.00260 -0.01313 -0.01053 2.02627 D17 -2.36304 0.00052 0.00296 -0.01613 -0.01317 -2.37621 D18 -0.06444 0.00018 0.00248 -0.01315 -0.01068 -0.07512 D19 -0.84519 0.00071 0.00350 0.01543 0.01893 -0.82626 D20 -2.72908 -0.00062 0.00219 0.01829 0.02047 -2.70861 D21 1.28090 0.00003 0.00324 0.01564 0.01888 1.29978 D22 -3.13104 0.00000 0.00521 -0.00088 0.00433 -3.12671 D23 -1.27063 0.00000 0.00667 -0.00092 0.00574 -1.26489 D24 0.94058 -0.00000 0.00627 -0.00112 0.00515 0.94573 D25 -1.79310 0.00001 -0.01725 -0.00168 -0.01893 -1.81202 D26 2.66329 -0.00001 -0.01713 -0.00175 -0.01888 2.64440 D27 0.43300 -0.00000 -0.01726 -0.00200 -0.01926 0.41374 D28 2.80463 -0.00002 -0.00040 0.00039 -0.00002 2.80461 D29 -1.64947 -0.00003 -0.00085 0.00046 -0.00039 -1.64985 D30 0.57986 -0.00001 -0.00088 0.00092 0.00004 0.57990 D31 -2.07463 -0.00026 -0.00180 0.01441 0.01261 -2.06202 D32 2.11262 -0.00003 -0.00220 0.01708 0.01488 2.12751 D33 0.08391 -0.00004 -0.00178 0.01704 0.01526 0.09917 D34 -2.84349 -0.00050 0.00512 -0.02343 -0.01831 -2.86181 D35 -0.71204 0.00012 0.00670 -0.02353 -0.01683 -0.72888 D36 1.36628 -0.00019 0.00606 -0.02259 -0.01654 1.34974 D37 -1.48059 0.00003 -0.00376 -0.00797 -0.01173 -1.49232 D38 2.86194 -0.00011 -0.00360 -0.00767 -0.01127 2.85066 D39 0.72525 -0.00005 -0.00393 -0.00811 -0.01204 0.71321 D40 -1.28628 -0.00000 0.00615 -0.00948 -0.00333 -1.28961 D41 0.93336 -0.00009 0.00600 -0.00986 -0.00386 0.92950 D42 2.96646 -0.00003 0.00618 -0.01018 -0.00400 2.96245 D43 1.12148 0.00006 -0.00224 -0.00163 -0.00387 1.11761 D44 3.14062 -0.00005 -0.00236 -0.00037 -0.00273 3.13789 D45 -1.03273 -0.00002 -0.00210 -0.00126 -0.00337 -1.03610 D46 -2.33872 0.00013 0.00027 0.01169 0.01196 -2.32676 D47 -0.21417 -0.00004 0.00002 0.01112 0.01114 -0.20303 D48 1.87074 0.00004 0.00036 0.01115 0.01151 1.88224 D49 1.93601 -0.00010 -0.00056 -0.00879 -0.00936 1.92666 D50 -0.19735 0.00007 0.00015 -0.01001 -0.00986 -0.20721 D51 -2.26600 0.00010 0.00014 -0.00969 -0.00954 -2.27554 D52 -1.39614 0.00002 0.00322 0.00529 0.00850 -1.38763 D53 2.76802 0.00002 0.00317 0.00494 0.00811 2.77612 D54 0.72749 0.00002 0.00327 0.00553 0.00880 0.73629 D55 1.81354 -0.00003 -0.00058 -0.00080 -0.00138 1.81216 D56 -0.30549 -0.00003 -0.00063 -0.00115 -0.00178 -0.30727 D57 -2.34602 -0.00003 -0.00053 -0.00056 -0.00109 -2.34711 D58 0.02000 -0.00001 -0.00163 -0.00095 -0.00258 0.01742 D59 -3.11935 -0.00000 -0.00068 -0.00138 -0.00206 -3.12141 D60 3.09353 0.00004 0.00217 0.00514 0.00731 3.10083 D61 -0.04582 0.00004 0.00312 0.00471 0.00782 -0.03800 D62 1.43844 0.00004 0.00343 -0.00003 0.00340 1.44184 D63 -2.71089 0.00002 0.00328 -0.00099 0.00229 -2.70860 D64 -0.67003 0.00002 0.00325 -0.00097 0.00229 -0.66774 D65 -1.59774 0.00003 0.00363 -0.00622 -0.00259 -1.60033 D66 0.53611 0.00001 0.00348 -0.00718 -0.00370 0.53241 D67 2.57698 0.00000 0.00346 -0.00716 -0.00371 2.57327 D68 0.04436 0.00003 0.00133 0.00033 0.00166 0.04602 D69 -3.08909 0.00003 0.00139 0.00191 0.00329 -3.08579 D70 3.08037 0.00005 0.00113 0.00654 0.00767 3.08804 D71 -0.05308 0.00004 0.00119 0.00812 0.00931 -0.04378 D72 0.02930 -0.00004 0.00336 -0.01469 -0.01132 0.01797 D73 -3.11452 -0.00001 0.00307 -0.01180 -0.00873 -3.12325 D74 -3.13719 -0.00001 -0.00635 0.02078 0.01442 -3.12277 D75 0.00217 0.00001 -0.00664 0.02366 0.01702 0.01919 D76 2.88580 0.00005 0.00407 0.00309 0.00715 2.89296 D77 0.82856 0.00002 0.00441 0.00226 0.00667 0.83523 D78 -1.30422 0.00007 0.00406 0.00307 0.00713 -1.29709 D79 -0.36079 0.00005 0.00281 0.00589 0.00870 -0.35209 D80 -2.41803 0.00002 0.00315 0.00506 0.00822 -2.40981 D81 1.73238 0.00007 0.00280 0.00587 0.00867 1.74105 D82 -0.08654 0.00001 -0.00108 0.00245 0.00138 -0.08517 D83 3.06628 -0.00001 -0.00115 0.00409 0.00295 3.06923 D84 -3.14040 0.00002 -0.00002 0.00001 -0.00000 -3.14040 D85 0.01243 0.00000 -0.00009 0.00165 0.00156 0.01399 D86 -3.07052 -0.00001 0.00106 -0.00337 -0.00232 -3.07283 D87 0.08341 -0.00001 0.00071 -0.00373 -0.00302 0.08039 D88 -0.01607 -0.00001 0.00000 -0.00115 -0.00114 -0.01722 D89 3.13785 -0.00002 -0.00035 -0.00150 -0.00185 3.13600 D90 -3.14051 -0.00003 -0.00034 0.00203 0.00169 -3.13882 D91 -0.00373 -0.00002 -0.00014 0.00099 0.00084 -0.00289 D92 0.01224 0.00002 0.00009 0.00011 0.00019 0.01243 D93 3.14083 0.00002 0.00045 0.00049 0.00094 -3.14141 D94 3.13109 0.00002 -0.00057 0.00240 0.00182 3.13291 D95 -0.00838 -0.00001 -0.00030 -0.00035 -0.00065 -0.00903 D96 0.00193 0.00005 0.00069 0.00032 0.00101 0.00295 D97 -3.13612 -0.00007 -0.00040 -0.00174 -0.00214 -3.13826 D98 -3.13534 0.00001 -0.00003 0.00280 0.00277 -3.13257 D99 -0.00719 0.00003 0.00006 0.00084 0.00089 -0.00630 D100 0.00574 -0.00006 -0.00054 -0.00052 -0.00107 0.00467 D101 -3.13940 0.00006 0.00055 0.00154 0.00209 -3.13730 D102 -0.74102 0.00000 0.00146 -0.00936 -0.00790 -0.74892 D103 -2.93365 -0.00007 0.00121 -0.00943 -0.00821 -2.94186 D104 1.27483 -0.00002 0.00124 -0.00828 -0.00705 1.26778 D105 1.34026 0.00006 0.00176 -0.00830 -0.00654 1.33371 D106 -0.85237 -0.00001 0.00151 -0.00836 -0.00686 -0.85923 D107 -2.92708 0.00004 0.00153 -0.00722 -0.00569 -2.93277 D108 -2.79710 0.00002 0.00127 -0.00834 -0.00707 -2.80417 D109 1.29346 -0.00005 0.00101 -0.00840 -0.00739 1.28607 D110 -0.78125 -0.00000 0.00104 -0.00726 -0.00622 -0.78747 D111 -2.91970 0.00036 0.00013 0.00443 0.00456 -2.91514 D112 -0.88933 0.00010 0.00033 0.00246 0.00280 -0.88653 D113 1.22332 0.00016 0.00046 0.00275 0.00321 1.22653 D114 1.25625 0.00022 -0.00040 0.00537 0.00497 1.26122 D115 -2.99656 -0.00004 -0.00020 0.00340 0.00320 -2.99336 D116 -0.88391 0.00002 -0.00007 0.00369 0.00362 -0.88029 D117 -0.86328 0.00022 -0.00024 0.00465 0.00442 -0.85886 D118 1.16709 -0.00003 -0.00003 0.00268 0.00265 1.16974 D119 -3.00344 0.00002 0.00010 0.00297 0.00306 -3.00038 D120 -0.93189 -0.00007 -0.00061 -0.00115 -0.00175 -0.93364 D121 -3.03059 -0.00007 -0.00044 -0.00234 -0.00279 -3.03337 D122 1.16279 -0.00007 -0.00041 -0.00206 -0.00247 1.16032 D123 1.08934 0.00003 -0.00040 -0.00187 -0.00227 1.08707 D124 -1.00937 0.00003 -0.00023 -0.00307 -0.00330 -1.01267 D125 -3.09917 0.00003 -0.00020 -0.00279 -0.00299 -3.10216 D126 -3.07621 0.00005 -0.00009 -0.00165 -0.00175 -3.07796 D127 1.10827 0.00005 0.00007 -0.00285 -0.00278 1.10549 D128 -0.98153 0.00005 0.00010 -0.00256 -0.00246 -0.98399 D129 0.99598 -0.00002 0.00018 -0.00186 -0.00168 0.99430 D130 3.08388 -0.00002 0.00029 -0.00214 -0.00184 3.08204 D131 -1.11479 -0.00002 0.00021 -0.00241 -0.00220 -1.11699 D132 -0.99876 0.00000 0.00032 -0.00075 -0.00043 -0.99920 D133 1.08913 0.00001 0.00044 -0.00103 -0.00059 1.08854 D134 -3.10954 0.00000 0.00035 -0.00130 -0.00095 -3.11049 D135 -3.11857 0.00000 0.00020 -0.00259 -0.00239 -3.12097 D136 -1.03067 0.00001 0.00031 -0.00286 -0.00255 -1.03323 D137 1.05384 0.00001 0.00022 -0.00314 -0.00291 1.05093 D138 -0.68908 -0.00007 -0.00200 0.00190 -0.00010 -0.68918 D139 2.45027 -0.00007 -0.00294 0.00232 -0.00062 2.44965 D140 1.53731 0.00007 -0.00153 0.00167 0.00014 1.53745 D141 -1.60653 0.00006 -0.00247 0.00209 -0.00038 -1.60691 D142 -2.68812 -0.00003 -0.00175 0.00113 -0.00062 -2.68874 D143 0.45123 -0.00003 -0.00270 0.00156 -0.00114 0.45009 D144 3.08750 -0.00001 0.00113 -0.00182 -0.00069 3.08681 D145 0.97791 0.00001 0.00104 -0.00082 0.00022 0.97813 D146 -1.10565 0.00000 0.00090 -0.00085 0.00005 -1.10560 D147 -1.10524 -0.00001 0.00144 -0.00187 -0.00043 -1.10567 D148 3.06836 0.00000 0.00135 -0.00087 0.00048 3.06884 D149 0.98480 -0.00000 0.00121 -0.00090 0.00031 0.98511 D150 0.98933 -0.00001 0.00139 -0.00183 -0.00043 0.98889 D151 -1.12026 0.00000 0.00130 -0.00083 0.00048 -1.11978 D152 3.07937 -0.00000 0.00117 -0.00086 0.00031 3.07967 D153 -2.99586 -0.00002 -0.00007 0.00272 0.00265 -2.99321 D154 -0.92952 -0.00001 -0.00038 0.00305 0.00267 -0.92684 D155 1.12213 -0.00002 -0.00026 0.00241 0.00216 1.12429 D156 -0.88286 0.00001 0.00001 0.00315 0.00316 -0.87970 D157 1.18348 0.00001 -0.00030 0.00348 0.00318 1.18666 D158 -3.04805 0.00001 -0.00018 0.00284 0.00266 -3.04539 D159 1.18048 0.00000 -0.00012 0.00265 0.00253 1.18301 D160 -3.03636 0.00001 -0.00043 0.00297 0.00255 -3.03381 D161 -0.98471 0.00000 -0.00031 0.00234 0.00203 -0.98268 D162 1.05778 0.00062 -0.00229 0.01169 0.00940 1.06718 D163 3.11633 0.00060 -0.00217 0.01191 0.00974 3.12607 D164 -1.01115 0.00037 -0.00297 0.01182 0.00885 -1.00230 D165 -1.04704 0.00005 -0.00349 0.01232 0.00884 -1.03821 D166 1.01150 0.00003 -0.00337 0.01255 0.00918 1.02068 D167 -3.11598 -0.00019 -0.00417 0.01245 0.00828 -3.10770 D168 3.11566 0.00027 -0.00254 0.01111 0.00857 3.12422 D169 -1.10898 0.00025 -0.00242 0.01133 0.00891 -1.10008 D170 1.04672 0.00003 -0.00322 0.01123 0.00801 1.05473 D171 0.63910 -0.00001 0.00158 -0.00822 -0.00663 0.63247 D172 -2.51058 -0.00000 0.00152 -0.00978 -0.00826 -2.51884 D173 -1.44344 -0.00004 0.00157 -0.00928 -0.00771 -1.45116 D174 1.69006 -0.00003 0.00151 -0.01085 -0.00934 1.68072 D175 2.78228 0.00001 0.00179 -0.00707 -0.00527 2.77700 D176 -0.36741 0.00002 0.00173 -0.00863 -0.00690 -0.37431 D177 2.66746 -0.00009 -0.00033 -0.00664 -0.00696 2.66049 D178 0.53103 0.00001 -0.00024 -0.00756 -0.00780 0.52323 D179 -1.41644 -0.00003 -0.00030 -0.00709 -0.00739 -1.42382 D180 -1.54784 -0.00000 -0.00084 -0.00548 -0.00631 -1.55415 D181 2.59891 0.00010 -0.00075 -0.00640 -0.00714 2.59177 D182 0.65145 0.00006 -0.00081 -0.00592 -0.00674 0.64471 D183 0.57462 -0.00007 -0.00060 -0.00622 -0.00682 0.56780 D184 -1.56181 0.00003 -0.00051 -0.00714 -0.00765 -1.56946 D185 2.77391 -0.00001 -0.00058 -0.00667 -0.00724 2.76667 D186 -1.48010 0.00008 -0.00020 0.00493 0.00472 -1.47537 D187 0.52468 0.00001 -0.00029 0.00477 0.00448 0.52916 D188 2.63885 0.00009 -0.00016 0.00470 0.00454 2.64340 D189 2.69296 -0.00021 -0.00107 0.00389 0.00282 2.69578 D190 -1.58545 -0.00028 -0.00116 0.00373 0.00257 -1.58287 D191 0.52873 -0.00020 -0.00103 0.00367 0.00264 0.53137 D192 0.55434 0.00006 -0.00024 0.00463 0.00438 0.55872 D193 2.55911 -0.00002 -0.00033 0.00447 0.00414 2.56325 D194 -1.60990 0.00007 -0.00020 0.00441 0.00420 -1.60570 D195 -0.75608 0.00001 0.00009 0.00026 0.00035 -0.75573 D196 -2.78917 -0.00002 0.00046 0.00086 0.00131 -2.78785 D197 1.35653 -0.00003 0.00046 0.00103 0.00149 1.35802 D198 1.40934 0.00001 -0.00002 0.00086 0.00084 1.41018 D199 -0.62375 -0.00002 0.00034 0.00145 0.00180 -0.62194 D200 -2.76123 -0.00004 0.00035 0.00162 0.00198 -2.75925 D201 -2.91945 0.00001 -0.00017 0.00088 0.00071 -2.91874 D202 1.33065 -0.00002 0.00019 0.00148 0.00168 1.33232 D203 -0.80684 -0.00003 0.00020 0.00165 0.00185 -0.80499 D204 0.00401 -0.00003 0.00039 -0.00335 -0.00296 0.00105 D205 -3.13255 -0.00004 0.00018 -0.00225 -0.00207 -3.13462 D206 -3.13979 -0.00000 0.00010 -0.00048 -0.00038 -3.14018 D207 0.00683 -0.00001 -0.00010 0.00061 0.00051 0.00734 D208 -0.00570 0.00001 0.00015 -0.00167 -0.00153 -0.00723 D209 3.13197 0.00002 0.00030 -0.00253 -0.00222 3.12975 D210 -3.13634 -0.00001 0.00008 -0.00007 0.00000 -3.13633 D211 0.00133 -0.00000 0.00023 -0.00093 -0.00069 0.00064 Item Value Threshold Converged? Maximum Force 0.001964 0.002500 YES RMS Force 0.000229 0.001667 YES Maximum Displacement 0.177736 0.010000 NO RMS Displacement 0.036355 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H36N7O16P3S)] Deg. of freedom 246 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -12.069883 -1.808530 -2.007628 2 15 0 0.787685 4.206152 -0.590832 3 15 0 3.317271 3.159100 -0.911782 4 15 0 8.081052 -1.750514 0.072597 5 8 0 1.905343 3.109471 -0.052130 6 8 0 -0.442786 4.070394 0.380060 7 8 0 4.219347 2.047916 -0.223459 8 8 0 6.529361 -2.148182 0.186403 9 8 0 0.289668 3.583505 -1.979175 10 8 0 4.001984 4.510574 -0.432282 11 8 0 8.744734 -2.758033 1.135254 12 8 0 8.464900 -2.392205 -1.355177 13 8 0 -1.392151 0.652883 2.574749 14 8 0 4.503343 -3.656620 -0.795875 15 8 0 4.056667 -0.532744 0.929542 16 8 0 1.411108 5.553647 -0.653030 17 8 0 3.023780 2.973115 -2.359489 18 8 0 8.421969 -0.319453 0.246802 19 8 0 -3.507985 -0.657518 1.297701 20 8 0 -8.834614 -0.427142 1.292323 21 7 0 -4.904169 0.902646 2.152452 22 7 0 -8.218486 -1.239653 -0.740531 23 7 0 -2.286128 -3.056153 0.193957 24 7 0 2.169043 -1.866808 0.643407 25 7 0 0.054592 -1.228684 1.057865 26 7 0 -0.639900 -4.493534 -0.587101 27 7 0 1.720556 -4.023671 -0.437652 28 6 0 -2.135020 2.322562 0.879690 29 6 0 -2.487067 1.394604 2.102201 30 6 0 -10.518867 -0.889949 -1.605773 31 6 0 -0.778766 2.951087 1.257851 32 6 0 -9.500188 -1.874407 -1.017551 33 6 0 -6.113952 0.108527 1.958702 34 6 0 4.633182 0.879712 -0.975861 35 6 0 -6.621716 0.134438 0.510143 36 6 0 -2.007299 1.532416 -0.435244 37 6 0 -3.200107 3.424830 0.732392 38 6 0 3.635938 -1.858372 0.684700 39 6 0 5.118336 -0.157709 0.027503 40 6 0 4.278212 -2.293815 -0.655389 41 6 0 5.570640 -1.467384 -0.643571 42 6 0 -3.671402 0.452191 1.811600 43 6 0 -7.992891 -0.532345 0.406431 44 6 0 -0.985667 -3.331681 0.015059 45 6 0 1.356217 -2.878351 0.167270 46 6 0 0.051010 -2.460322 0.428755 47 6 0 1.326041 -0.916110 1.175006 48 6 0 0.653911 -4.763407 -0.774306 49 1 0 -12.793433 -0.729984 -2.374563 50 1 0 1.081610 3.381069 -2.534447 51 1 0 3.323240 5.231346 -0.457652 52 1 0 8.972295 -2.282791 1.951802 53 1 0 9.275609 -1.987554 -1.706943 54 1 0 -1.174155 -0.084301 1.955364 55 1 0 3.609520 -4.075694 -0.786078 56 1 0 -4.982794 1.803138 2.603119 57 1 0 -7.505002 -1.252279 -1.455373 58 1 0 -2.957881 -3.742033 -0.117532 59 1 0 -2.607937 -2.191693 0.625747 60 1 0 -2.768508 2.058102 2.932296 61 1 0 -10.729256 -0.111587 -0.868798 62 1 0 -10.119106 -0.429352 -2.514346 63 1 0 -0.817102 3.386667 2.259694 64 1 0 0.022305 2.215406 1.230375 65 1 0 -9.326710 -2.706459 -1.707772 66 1 0 -9.881979 -2.281445 -0.077769 67 1 0 -6.892889 0.491362 2.620323 68 1 0 -5.895568 -0.921126 2.256416 69 1 0 3.797559 0.513693 -1.577895 70 1 0 5.454095 1.166240 -1.640672 71 1 0 -6.732941 1.177326 0.183320 72 1 0 -5.886389 -0.338024 -0.149576 73 1 0 -3.298362 4.019455 1.650304 74 1 0 -1.301514 0.701930 -0.334339 75 1 0 -1.656253 2.184713 -1.239576 76 1 0 -2.972097 1.113172 -0.737798 77 1 0 -2.932238 4.109936 -0.076252 78 1 0 -4.178535 2.994195 0.494534 79 1 0 3.970458 -2.522725 1.491110 80 1 0 5.927176 0.273431 0.621664 81 1 0 3.649200 -1.888177 -1.467227 82 1 0 5.980231 -1.332624 -1.648860 83 1 0 1.714236 -0.013758 1.623192 84 1 0 0.871940 -5.709100 -1.265621 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0791990 0.0212263 0.0179750 808 basis functions, 1584 primitive gaussians, 808 cartesian basis functions 200 alpha electrons 200 beta electrons nuclear repulsion energy 7635.1945800250 Hartrees. NAtoms= 84 NActive= 84 NUniq= 84 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) (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) (A) (A) (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= 9.98D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -3831.30207718 A.U. after 11 cycles Convg = 0.3872D-08 -V/T = 2.0071 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003351920 RMS 0.000450421 Step number 99 out of a maximum of 457 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-2.24D-01 RLast= 1.01D-01 DXMaxT set to 6.25D-02 Eigenvalues --- 0.00000 0.00002 0.00190 0.00228 0.00253 Eigenvalues --- 0.00270 0.00274 0.00299 0.00384 0.00447 Eigenvalues --- 0.00539 0.00654 0.00689 0.00754 0.00839 Eigenvalues --- 0.01041 0.01160 0.01260 0.01448 0.01559 Eigenvalues --- 0.01805 0.01886 0.01954 0.02057 0.02133 Eigenvalues --- 0.02176 0.02229 0.02272 0.02400 0.02451 Eigenvalues --- 0.02524 0.02624 0.02679 0.02766 0.02870 Eigenvalues --- 0.02923 0.03001 0.03137 0.03243 0.03456 Eigenvalues --- 0.03561 0.03752 0.04100 0.04229 0.04319 Eigenvalues --- 0.04419 0.04500 0.04529 0.04627 0.04902 Eigenvalues --- 0.05006 0.05063 0.05182 0.05264 0.05334 Eigenvalues --- 0.05359 0.05396 0.05442 0.05444 0.05482 Eigenvalues --- 0.05512 0.05567 0.05567 0.05598 0.05649 Eigenvalues --- 0.05737 0.05775 0.05844 0.05936 0.06094 Eigenvalues --- 0.06111 0.06499 0.06794 0.06895 0.07492 Eigenvalues --- 0.07613 0.08613 0.09137 0.09219 0.09733 Eigenvalues --- 0.09791 0.09908 0.10221 0.10909 0.11706 Eigenvalues --- 0.12179 0.12300 0.12822 0.12958 0.13023 Eigenvalues --- 0.13271 0.13548 0.13746 0.13997 0.14105 Eigenvalues --- 0.14283 0.14458 0.15113 0.15423 0.15690 Eigenvalues --- 0.15774 0.15811 0.15904 0.15958 0.15972 Eigenvalues --- 0.16003 0.16016 0.16028 0.16033 0.16042 Eigenvalues --- 0.16066 0.16106 0.16196 0.16208 0.16221 Eigenvalues --- 0.16477 0.16625 0.16754 0.16929 0.17430 Eigenvalues --- 0.17596 0.18265 0.18348 0.18667 0.19505 Eigenvalues --- 0.20254 0.20554 0.20940 0.21096 0.21488 Eigenvalues --- 0.21904 0.21931 0.21999 0.22106 0.22298 Eigenvalues --- 0.22495 0.22606 0.22778 0.23383 0.23602 Eigenvalues --- 0.24063 0.24149 0.24865 0.24901 0.24955 Eigenvalues --- 0.25124 0.25331 0.25461 0.25501 0.25839 Eigenvalues --- 0.26012 0.26126 0.26378 0.26626 0.26773 Eigenvalues --- 0.27113 0.27192 0.27573 0.27908 0.27975 Eigenvalues --- 0.28147 0.28994 0.29997 0.30782 0.31669 Eigenvalues --- 0.33874 0.33948 0.34077 0.34164 0.34167 Eigenvalues --- 0.34217 0.34246 0.34279 0.34303 0.34344 Eigenvalues --- 0.34439 0.34449 0.34486 0.34498 0.34527 Eigenvalues --- 0.34582 0.34618 0.34643 0.34671 0.34867 Eigenvalues --- 0.34980 0.35182 0.35900 0.36519 0.36993 Eigenvalues --- 0.38485 0.38805 0.39448 0.40250 0.41561 Eigenvalues --- 0.41752 0.43400 0.44035 0.44305 0.45296 Eigenvalues --- 0.46852 0.47641 0.48208 0.49637 0.49984 Eigenvalues --- 0.50335 0.50872 0.51433 0.51680 0.52383 Eigenvalues --- 0.53398 0.53539 0.54106 0.54992 0.55944 Eigenvalues --- 0.56512 0.58799 0.60870 0.61120 0.61900 Eigenvalues --- 0.63746 0.64901 0.66686 0.68633 0.70758 Eigenvalues --- 0.71174 0.76577 0.76615 0.77002 0.78754 Eigenvalues --- 0.79405 0.85565 0.90886 0.92616 0.93698 Eigenvalues --- 0.94534 0.95940 0.98339 0.98958 1.00315 Eigenvalues --- 1.00939 1.01757 1.06298 1.20314 2.88470 Eigenvalues --- 13.758131000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.901 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 6 Maximum step size ( 0.063) exceeded in Quadratic search. -- Step size scaled by 0.088 Iteration 1 RMS(Cart)= 0.00845380 RMS(Int)= 0.00003019 Iteration 2 RMS(Cart)= 0.00004126 RMS(Int)= 0.00000076 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000076 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.49008 -0.00000 0.00000 0.00000 0.00000 3.49008 R2 2.55038 0.00003 0.00000 0.00002 0.00002 2.55040 R3 3.12923 0.00114 0.00000 -0.00025 -0.00025 3.12898 R4 2.97302 -0.00015 0.00000 -0.00021 -0.00021 2.97280 R5 3.02546 0.00017 0.00000 0.00027 0.00027 3.02572 R6 2.80818 0.00011 0.00000 0.00005 0.00005 2.80823 R7 3.12520 0.00020 0.00000 0.00015 0.00015 3.12536 R8 3.00119 -0.00003 0.00000 0.00017 0.00017 3.00136 R9 3.00296 -0.00011 0.00000 -0.00010 -0.00010 3.00286 R10 2.81346 0.00003 0.00000 -0.00008 -0.00008 2.81339 R11 3.03466 0.00004 0.00000 -0.00043 -0.00043 3.03423 R12 3.03818 0.00003 0.00000 -0.00001 -0.00001 3.03817 R13 3.04571 -0.00001 0.00000 0.00049 0.00049 3.04621 R14 2.79941 -0.00007 0.00000 0.00005 0.00005 2.79946 R15 2.76200 -0.00024 0.00000 -0.00004 -0.00004 2.76196 R16 2.73982 0.00017 0.00000 0.00001 0.00001 2.73984 R17 2.71982 -0.00002 0.00000 -0.00022 -0.00022 2.71960 R18 1.86737 -0.00013 0.00000 -0.00028 -0.00028 1.86709 R19 1.87154 0.00049 0.00000 0.00015 0.00015 1.87169 R20 1.83643 -0.00006 0.00000 -0.00002 -0.00002 1.83641 R21 1.83676 -0.00005 0.00000 -0.00002 -0.00002 1.83675 R22 2.65390 -0.00011 0.00000 -0.00001 -0.00001 2.65389 R23 1.86557 -0.00020 0.00000 -0.00008 -0.00008 1.86549 R24 2.62370 0.00009 0.00000 0.00008 0.00008 2.62378 R25 1.86561 -0.00006 0.00000 -0.00001 -0.00001 1.86560 R26 2.66863 0.00088 0.00000 -0.00017 -0.00018 2.66846 R27 2.72636 0.00063 0.00000 -0.00007 -0.00007 2.72629 R28 2.33153 -0.00046 0.00000 -0.00011 -0.00011 2.33143 R29 2.31780 0.00001 0.00000 -0.00004 -0.00004 2.31776 R30 2.75909 -0.00001 0.00000 -0.00005 -0.00005 2.75904 R31 2.56252 0.00003 0.00000 0.00010 0.00010 2.56262 R32 1.90869 -0.00004 0.00000 0.00001 0.00001 1.90869 R33 2.75305 -0.00003 0.00000 -0.00007 -0.00007 2.75298 R34 2.58188 -0.00006 0.00000 0.00007 0.00007 2.58195 R35 1.90873 -0.00003 0.00000 0.00002 0.00002 1.90875 R36 2.53471 -0.00010 0.00000 -0.00003 -0.00003 2.53468 R37 1.90732 -0.00002 0.00000 -0.00003 -0.00003 1.90729 R38 1.92464 -0.00032 0.00000 -0.00014 -0.00014 1.92451 R39 2.77317 -0.00020 0.00000 0.00027 0.00027 2.77344 R40 2.61207 -0.00038 0.00000 -0.00017 -0.00017 2.61191 R41 2.60280 0.00002 0.00000 0.00001 0.00001 2.60281 R42 2.61352 0.00031 0.00000 0.00011 0.00011 2.61362 R43 2.48412 0.00047 0.00000 0.00012 0.00012 2.48423 R44 2.55781 -0.00008 0.00000 -0.00001 -0.00001 2.55780 R45 2.52250 -0.00016 0.00000 -0.00000 -0.00000 2.52250 R46 2.54267 0.00002 0.00000 0.00004 0.00004 2.54271 R47 2.53412 -0.00021 0.00000 -0.00004 -0.00004 2.53407 R48 2.97569 -0.00015 0.00000 -0.00021 -0.00021 2.97548 R49 2.91378 -0.00004 0.00000 -0.00002 -0.00002 2.91376 R50 2.90901 0.00008 0.00000 -0.00005 -0.00005 2.90896 R51 2.90987 -0.00000 0.00000 -0.00002 -0.00002 2.90985 R52 2.91241 -0.00013 0.00000 -0.00011 -0.00011 2.91230 R53 2.07741 -0.00006 0.00000 -0.00001 -0.00001 2.07739 R54 2.89866 -0.00001 0.00000 0.00001 0.00001 2.89867 R55 2.06425 -0.00001 0.00000 0.00004 0.00004 2.06429 R56 2.06790 0.00001 0.00000 0.00002 0.00002 2.06792 R57 2.06568 0.00002 0.00000 0.00006 0.00006 2.06574 R58 2.05598 -0.00000 0.00000 -0.00003 -0.00003 2.05595 R59 2.06907 -0.00000 0.00000 0.00003 0.00003 2.06910 R60 2.06546 -0.00001 0.00000 -0.00005 -0.00005 2.06540 R61 2.90110 0.00005 0.00000 0.00006 0.00006 2.90115 R62 2.06236 -0.00000 0.00000 0.00001 0.00001 2.06236 R63 2.06708 -0.00004 0.00000 -0.00011 -0.00011 2.06697 R64 2.87732 0.00033 0.00000 0.00005 0.00005 2.87737 R65 2.06550 0.00000 0.00000 -0.00002 -0.00002 2.06547 R66 2.06834 -0.00002 0.00000 0.00005 0.00005 2.06839 R67 2.88793 -0.00010 0.00000 0.00001 0.00001 2.88794 R68 2.07595 -0.00002 0.00000 0.00001 0.00001 2.07596 R69 2.06936 0.00000 0.00000 0.00006 0.00006 2.06942 R70 2.06838 0.00003 0.00000 -0.00000 -0.00000 2.06838 R71 2.06636 0.00007 0.00000 0.00001 0.00001 2.06637 R72 2.06849 -0.00002 0.00000 -0.00003 -0.00003 2.06845 R73 2.07508 -0.00002 0.00000 0.00006 0.00006 2.07514 R74 2.06580 -0.00001 0.00000 -0.00000 -0.00000 2.06580 R75 2.06953 -0.00002 0.00000 -0.00004 -0.00004 2.06948 R76 2.92631 -0.00022 0.00000 0.00019 0.00019 2.92650 R77 2.07317 -0.00003 0.00000 -0.00008 -0.00008 2.07309 R78 2.90930 -0.00012 0.00000 -0.00004 -0.00004 2.90926 R79 2.06416 0.00000 0.00000 0.00004 0.00004 2.06420 R80 2.89905 -0.00093 0.00000 -0.00016 -0.00016 2.89889 R81 2.08665 0.00000 0.00000 -0.00001 -0.00001 2.08664 R82 2.06710 0.00001 0.00000 -0.00001 -0.00001 2.06709 R83 2.67589 0.00027 0.00000 0.00006 0.00006 2.67595 R84 2.63662 -0.00025 0.00000 -0.00001 -0.00001 2.63660 R85 2.04038 -0.00002 0.00000 -0.00000 -0.00000 2.04038 R86 2.05560 -0.00004 0.00000 -0.00001 -0.00001 2.05559 A1 1.68295 0.00002 0.00000 0.00004 0.00004 1.68299 A2 1.84417 0.00163 0.00000 -0.00013 -0.00013 1.84404 A3 1.80749 -0.00031 0.00000 0.00003 0.00003 1.80752 A4 1.90816 -0.00043 0.00000 0.00024 0.00024 1.90840 A5 1.83206 0.00058 0.00000 -0.00010 -0.00010 1.83196 A6 2.01772 -0.00145 0.00000 0.00023 0.00023 2.01795 A7 2.03405 0.00026 0.00000 -0.00029 -0.00029 2.03376 A8 1.81177 0.00257 0.00000 -0.00019 -0.00019 1.81158 A9 1.80960 -0.00144 0.00000 0.00035 0.00035 1.80995 A10 1.91071 0.00032 0.00000 -0.00018 -0.00018 1.91053 A11 1.79212 -0.00098 0.00000 0.00001 0.00001 1.79213 A12 2.03310 -0.00032 0.00000 -0.00007 -0.00007 2.03303 A13 2.07669 0.00006 0.00000 0.00009 0.00009 2.07679 A14 1.76894 -0.00001 0.00000 -0.00099 -0.00099 1.76795 A15 1.76635 0.00003 0.00000 -0.00076 -0.00076 1.76559 A16 2.04121 -0.00001 0.00000 0.00154 0.00154 2.04275 A17 1.81081 0.00001 0.00000 0.00227 0.00227 1.81308 A18 2.01823 -0.00002 0.00000 -0.00125 -0.00125 2.01698 A19 2.01970 0.00001 0.00000 -0.00068 -0.00068 2.01902 A20 1.96846 -0.00167 0.00000 0.00031 0.00031 1.96876 A21 2.23508 0.00335 0.00000 0.00091 0.00091 2.23600 A22 2.09550 0.00025 0.00000 -0.00152 -0.00152 2.09398 A23 2.07789 0.00009 0.00000 0.00075 0.00075 2.07865 A24 1.89405 -0.00002 0.00000 -0.00021 -0.00021 1.89385 A25 1.89222 0.00026 0.00000 -0.00000 -0.00000 1.89222 A26 1.92365 -0.00002 0.00000 -0.00143 -0.00143 1.92222 A27 1.93210 0.00000 0.00000 -0.00023 -0.00023 1.93188 A28 1.93417 0.00036 0.00000 0.00061 0.00061 1.93478 A29 1.84300 0.00001 0.00000 -0.00006 -0.00006 1.84294 A30 1.93355 -0.00056 0.00000 0.00000 -0.00001 1.93355 A31 2.14033 -0.00001 0.00000 -0.00000 -0.00001 2.14033 A32 2.07102 -0.00000 0.00000 0.00011 0.00010 2.07112 A33 2.07041 0.00002 0.00000 0.00015 0.00015 2.07056 A34 2.12993 -0.00004 0.00000 0.00011 0.00011 2.13004 A35 2.07309 0.00002 0.00000 -0.00008 -0.00008 2.07301 A36 2.07597 0.00003 0.00000 -0.00001 -0.00001 2.07596 A37 2.05390 0.00003 0.00000 0.00002 0.00001 2.05392 A38 2.13797 -0.00003 0.00000 -0.00010 -0.00010 2.13786 A39 2.09132 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A58 1.89859 0.00000 0.00000 0.00001 0.00001 1.89859 A59 1.91713 0.00002 0.00000 -0.00002 -0.00002 1.91712 A60 1.91292 -0.00001 0.00000 -0.00002 -0.00002 1.91289 A61 1.90340 -0.00005 0.00000 0.00004 0.00004 1.90343 A62 1.92402 0.00004 0.00000 0.00012 0.00012 1.92415 A63 1.90774 -0.00000 0.00000 -0.00012 -0.00012 1.90762 A64 1.94665 -0.00072 0.00000 -0.00013 -0.00013 1.94652 A65 1.82692 0.00000 0.00000 -0.00000 -0.00000 1.82692 A66 1.91072 0.00043 0.00000 0.00007 0.00007 1.91079 A67 1.93517 -0.00014 0.00000 0.00016 0.00016 1.93533 A68 1.94530 0.00052 0.00000 0.00015 0.00015 1.94545 A69 1.89485 -0.00012 0.00000 -0.00027 -0.00027 1.89459 A70 1.95795 -0.00003 0.00000 -0.00002 -0.00002 1.95793 A71 1.88765 0.00002 0.00000 0.00021 0.00021 1.88786 A72 1.88186 0.00001 0.00000 -0.00029 -0.00029 1.88158 A73 1.92965 0.00003 0.00000 0.00004 0.00004 1.92969 A74 1.91427 -0.00002 0.00000 -0.00001 -0.00001 1.91426 A75 1.89059 -0.00000 0.00000 0.00006 0.00006 1.89065 A76 1.97152 -0.00008 0.00000 0.00003 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1.10549 0.00006 0.00000 -0.00000 -0.00000 1.10549 D128 -0.98399 0.00004 0.00000 -0.00024 -0.00024 -0.98423 D129 0.99430 -0.00010 0.00000 -0.00112 -0.00112 0.99318 D130 3.08204 -0.00010 0.00000 -0.00121 -0.00121 3.08082 D131 -1.11699 -0.00009 0.00000 -0.00120 -0.00120 -1.11820 D132 -0.99920 0.00004 0.00000 -0.00096 -0.00096 -1.00016 D133 1.08854 0.00004 0.00000 -0.00106 -0.00106 1.08748 D134 -3.11049 0.00005 0.00000 -0.00105 -0.00105 -3.11154 D135 -3.12097 0.00004 0.00000 -0.00106 -0.00106 -3.12203 D136 -1.03323 0.00004 0.00000 -0.00116 -0.00116 -1.03439 D137 1.05093 0.00005 0.00000 -0.00115 -0.00115 1.04978 D138 -0.68918 -0.00000 0.00000 -0.00085 -0.00085 -0.69003 D139 2.44965 -0.00003 0.00000 -0.00138 -0.00138 2.44827 D140 1.53745 0.00002 0.00000 -0.00102 -0.00102 1.53643 D141 -1.60691 -0.00002 0.00000 -0.00155 -0.00155 -1.60846 D142 -2.68874 -0.00005 0.00000 -0.00099 -0.00099 -2.68973 D143 0.45009 -0.00008 0.00000 -0.00152 -0.00152 0.44857 D144 3.08681 0.00002 0.00000 -0.00026 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0.00000 0.00128 0.00128 1.06846 D163 3.12607 0.00170 0.00000 0.00131 0.00131 3.12738 D164 -1.00230 0.00113 0.00000 0.00144 0.00144 -1.00086 D165 -1.03821 0.00022 0.00000 0.00117 0.00117 -1.03704 D166 1.02068 0.00038 0.00000 0.00120 0.00120 1.02188 D167 -3.10770 -0.00019 0.00000 0.00134 0.00134 -3.10636 D168 3.12422 0.00045 0.00000 0.00187 0.00187 3.12609 D169 -1.10008 0.00061 0.00000 0.00190 0.00190 -1.09817 D170 1.05473 0.00004 0.00000 0.00204 0.00204 1.05677 D171 0.63247 -0.00002 0.00000 -0.00157 -0.00157 0.63090 D172 -2.51884 -0.00003 0.00000 -0.00144 -0.00144 -2.52028 D173 -1.45116 0.00003 0.00000 -0.00192 -0.00192 -1.45307 D174 1.68072 0.00003 0.00000 -0.00178 -0.00178 1.67894 D175 2.77700 -0.00005 0.00000 -0.00180 -0.00180 2.77521 D176 -0.37431 -0.00006 0.00000 -0.00166 -0.00166 -0.37597 D177 2.66049 -0.00029 0.00000 -0.00362 -0.00362 2.65688 D178 0.52323 0.00001 0.00000 -0.00368 -0.00369 0.51955 D179 -1.42382 -0.00028 0.00000 -0.00395 -0.00395 -1.42778 D180 -1.55415 0.00062 0.00000 -0.00313 -0.00313 -1.55728 D181 2.59177 0.00092 0.00000 -0.00319 -0.00319 2.58858 D182 0.64471 0.00063 0.00000 -0.00346 -0.00346 0.64125 D183 0.56780 -0.00011 0.00000 -0.00375 -0.00375 0.56405 D184 -1.56946 0.00018 0.00000 -0.00382 -0.00382 -1.57328 D185 2.76667 -0.00010 0.00000 -0.00408 -0.00408 2.76259 D186 -1.47537 0.00004 0.00000 0.00304 0.00304 -1.47233 D187 0.52916 -0.00012 0.00000 0.00275 0.00275 0.53191 D188 2.64340 0.00014 0.00000 0.00310 0.00310 2.64649 D189 2.69578 -0.00043 0.00000 0.00236 0.00236 2.69814 D190 -1.58287 -0.00058 0.00000 0.00207 0.00207 -1.58080 D191 0.53137 -0.00033 0.00000 0.00241 0.00241 0.53378 D192 0.55872 0.00013 0.00000 0.00225 0.00225 0.56096 D193 2.56325 -0.00003 0.00000 0.00196 0.00196 2.56521 D194 -1.60570 0.00023 0.00000 0.00230 0.00230 -1.60340 D195 -0.75573 0.00004 0.00000 0.00011 0.00011 -0.75562 D196 -2.78785 0.00011 0.00000 0.00067 0.00067 -2.78718 D197 1.35802 -0.00005 0.00000 0.00031 0.00031 1.35833 D198 1.41018 -0.00007 0.00000 -0.00002 -0.00002 1.41016 D199 -0.62194 0.00001 0.00000 0.00054 0.00054 -0.62140 D200 -2.75925 -0.00015 0.00000 0.00018 0.00018 -2.75907 D201 -2.91874 0.00004 0.00000 0.00031 0.00031 -2.91843 D202 1.33232 0.00011 0.00000 0.00087 0.00087 1.33319 D203 -0.80499 -0.00004 0.00000 0.00051 0.00051 -0.80448 D204 0.00105 -0.00003 0.00000 -0.00109 -0.00109 -0.00003 D205 -3.13462 -0.00001 0.00000 -0.00089 -0.00089 -3.13550 D206 -3.14018 -0.00004 0.00000 -0.00064 -0.00064 -3.14081 D207 0.00734 -0.00002 0.00000 -0.00044 -0.00044 0.00690 D208 -0.00723 0.00009 0.00000 0.00041 0.00041 -0.00682 D209 3.12975 0.00008 0.00000 0.00025 0.00025 3.13000 D210 -3.13633 0.00004 0.00000 0.00046 0.00046 -3.13588 D211 0.00064 0.00003 0.00000 0.00030 0.00030 0.00094 Item Value Threshold Converged? Maximum Force 0.003352 0.002500 NO RMS Force 0.000450 0.001667 YES Maximum Displacement 0.057403 0.010000 NO RMS Displacement 0.008465 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H36N7O16P3S)] Deg. of freedom 246 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -12.070923 -1.811971 -2.012482 2 15 0 0.784062 4.208860 -0.592070 3 15 0 3.314311 3.160444 -0.905320 4 15 0 8.084487 -1.744346 0.065026 5 8 0 1.898611 3.109996 -0.051783 6 8 0 -0.449398 4.072865 0.374806 7 8 0 4.212016 2.046159 -0.216089 8 8 0 6.533852 -2.144449 0.181427 9 8 0 0.289357 3.589015 -1.983012 10 8 0 3.998871 4.509676 -0.419506 11 8 0 8.751632 -2.759791 1.117922 12 8 0 8.461940 -2.372679 -1.370667 13 8 0 -1.395307 0.657767 2.575798 14 8 0 4.509282 -3.656394 -0.797889 15 8 0 4.062142 -0.537761 0.935791 16 8 0 1.409163 5.555768 -0.650649 17 8 0 3.026564 2.978469 -2.354648 18 8 0 8.426978 -0.315032 0.250350 19 8 0 -3.509665 -0.656817 1.299702 20 8 0 -8.836147 -0.432803 1.293412 21 7 0 -4.907277 0.903347 2.152243 22 7 0 -8.221227 -1.235689 -0.743706 23 7 0 -2.280397 -3.066609 0.201979 24 7 0 2.173602 -1.870566 0.646006 25 7 0 0.058673 -1.233320 1.059620 26 7 0 -0.632760 -4.502936 -0.577617 27 7 0 1.727129 -4.030011 -0.430185 28 6 0 -2.138184 2.322456 0.876379 29 6 0 -2.490601 1.397353 2.100805 30 6 0 -10.522008 -0.890337 -1.609510 31 6 0 -0.785428 2.957017 1.256935 32 6 0 -9.501544 -1.872925 -1.021247 33 6 0 -6.116563 0.108639 1.958016 34 6 0 4.624987 0.879325 -0.971100 35 6 0 -6.625856 0.137194 0.510011 36 6 0 -2.003237 1.528124 -0.435276 37 6 0 -3.206589 3.420494 0.721831 38 6 0 3.640653 -1.862277 0.686809 39 6 0 5.117930 -0.157516 0.029102 40 6 0 4.281283 -2.294237 -0.655308 41 6 0 5.571746 -1.464869 -0.645424 42 6 0 -3.674124 0.453557 1.811692 43 6 0 -7.995623 -0.532403 0.405768 44 6 0 -0.979662 -3.340313 0.022387 45 6 0 1.361582 -2.883850 0.172457 46 6 0 0.056067 -2.466603 0.433609 47 6 0 1.329938 -0.919269 1.175489 48 6 0 0.661265 -4.771686 -0.764946 49 1 0 -12.796917 -0.734681 -2.378312 50 1 0 1.082587 3.388967 -2.537042 51 1 0 3.321843 5.232041 -0.448234 52 1 0 9.002185 -2.284940 1.927925 53 1 0 9.269618 -1.962753 -1.723273 54 1 0 -1.176428 -0.081426 1.959196 55 1 0 3.616527 -4.077649 -0.785082 56 1 0 -4.987064 1.805776 2.598821 57 1 0 -7.508836 -1.243595 -1.459718 58 1 0 -2.951380 -3.753080 -0.109823 59 1 0 -2.603211 -2.200673 0.629873 60 1 0 -2.772939 2.062752 2.929061 61 1 0 -10.734387 -0.112705 -0.872307 62 1 0 -10.122883 -0.428400 -2.517693 63 1 0 -0.829049 3.397570 2.256419 64 1 0 0.018059 2.223765 1.236618 65 1 0 -9.326399 -2.704629 -1.711494 66 1 0 -9.882626 -2.280661 -0.081513 67 1 0 -6.895116 0.488905 2.621572 68 1 0 -5.896465 -0.921345 2.253094 69 1 0 3.787267 0.511676 -1.569190 70 1 0 5.441648 1.167852 -1.640316 71 1 0 -6.739575 1.180617 0.185749 72 1 0 -5.890143 -0.332142 -0.151557 73 1 0 -3.310740 4.017300 1.637712 74 1 0 -1.294817 0.700580 -0.328819 75 1 0 -1.651773 2.178780 -1.240764 76 1 0 -2.965410 1.104162 -0.739546 77 1 0 -2.937778 4.104385 -0.087529 78 1 0 -4.182546 2.985910 0.481120 79 1 0 3.975298 -2.529206 1.490982 80 1 0 5.927766 0.275720 0.620415 81 1 0 3.649550 -1.889305 -1.465375 82 1 0 5.978802 -1.327586 -1.651395 83 1 0 1.717525 -0.015401 1.621133 84 1 0 0.880167 -5.718078 -1.254513 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0791177 0.0212157 0.0179631 808 basis functions, 1584 primitive gaussians, 808 cartesian basis functions 200 alpha electrons 200 beta electrons nuclear repulsion energy 7633.2847236280 Hartrees. NAtoms= 84 NActive= 84 NUniq= 84 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) (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) (A) (A) (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= 9.98D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -3831.30208633 A.U. after 10 cycles Convg = 0.4285D-08 -V/T = 2.0071 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001678893 RMS 0.000144063 Step number 100 out of a maximum of 457 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 5.24D-01 RLast= 6.25D-02 DXMaxT set to 6.25D-02 Eigenvalues --- 0.00000 0.00035 0.00181 0.00225 0.00254 Eigenvalues --- 0.00270 0.00271 0.00299 0.00348 0.00449 Eigenvalues --- 0.00494 0.00662 0.00665 0.00698 0.00789 Eigenvalues --- 0.00991 0.01159 0.01218 0.01469 0.01503 Eigenvalues --- 0.01771 0.01887 0.01971 0.02015 0.02105 Eigenvalues --- 0.02177 0.02221 0.02238 0.02397 0.02416 Eigenvalues --- 0.02539 0.02622 0.02676 0.02749 0.02862 Eigenvalues --- 0.02934 0.02999 0.03140 0.03221 0.03402 Eigenvalues --- 0.03537 0.03749 0.04108 0.04188 0.04319 Eigenvalues --- 0.04408 0.04499 0.04520 0.04612 0.04804 Eigenvalues --- 0.05002 0.05062 0.05185 0.05235 0.05329 Eigenvalues --- 0.05356 0.05400 0.05439 0.05448 0.05482 Eigenvalues --- 0.05512 0.05558 0.05566 0.05597 0.05624 Eigenvalues --- 0.05736 0.05774 0.05839 0.05951 0.06090 Eigenvalues --- 0.06108 0.06493 0.06807 0.06910 0.07485 Eigenvalues --- 0.07609 0.08617 0.09082 0.09167 0.09744 Eigenvalues --- 0.09794 0.09878 0.10190 0.10908 0.11709 Eigenvalues --- 0.11930 0.12292 0.12648 0.12950 0.12987 Eigenvalues --- 0.13241 0.13522 0.13635 0.13991 0.14064 Eigenvalues --- 0.14271 0.14438 0.15073 0.15164 0.15692 Eigenvalues --- 0.15761 0.15781 0.15885 0.15908 0.15966 Eigenvalues --- 0.15978 0.16015 0.16026 0.16030 0.16034 Eigenvalues --- 0.16044 0.16089 0.16165 0.16204 0.16229 Eigenvalues --- 0.16438 0.16602 0.16756 0.16866 0.17422 Eigenvalues --- 0.17607 0.18012 0.18326 0.18636 0.19445 Eigenvalues --- 0.20049 0.20547 0.20899 0.21093 0.21485 Eigenvalues --- 0.21720 0.21932 0.21980 0.22086 0.22222 Eigenvalues --- 0.22346 0.22485 0.22793 0.23264 0.23340 Eigenvalues --- 0.23864 0.24107 0.24624 0.24876 0.24901 Eigenvalues --- 0.25125 0.25316 0.25487 0.25501 0.25728 Eigenvalues --- 0.26015 0.26033 0.26377 0.26607 0.26737 Eigenvalues --- 0.26950 0.27112 0.27497 0.27788 0.27955 Eigenvalues --- 0.28093 0.28909 0.29503 0.30488 0.31783 Eigenvalues --- 0.33873 0.33947 0.34075 0.34164 0.34168 Eigenvalues --- 0.34210 0.34244 0.34282 0.34302 0.34343 Eigenvalues --- 0.34433 0.34440 0.34490 0.34501 0.34532 Eigenvalues --- 0.34577 0.34614 0.34640 0.34671 0.34858 Eigenvalues --- 0.35013 0.35165 0.35893 0.36482 0.36760 Eigenvalues --- 0.38526 0.38842 0.39472 0.40207 0.41367 Eigenvalues --- 0.41778 0.43512 0.44034 0.44302 0.45247 Eigenvalues --- 0.46862 0.47609 0.48205 0.49205 0.49883 Eigenvalues --- 0.50344 0.51106 0.51576 0.51625 0.52249 Eigenvalues --- 0.53288 0.53536 0.54346 0.54849 0.55953 Eigenvalues --- 0.57448 0.58031 0.60541 0.61146 0.61831 Eigenvalues --- 0.63624 0.64916 0.66569 0.68600 0.70225 Eigenvalues --- 0.70815 0.75085 0.76608 0.76986 0.78828 Eigenvalues --- 0.81302 0.85986 0.90210 0.92953 0.93474 Eigenvalues --- 0.94301 0.95918 0.98299 0.98986 1.00320 Eigenvalues --- 1.00779 1.01455 1.02254 1.13490 2.78853 Eigenvalues --- 18.733521000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.454 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.38718 -0.38718 Cosine: 1.000 > 0.500 Length: 0.985 GDIIS step was calculated using 2 of the last 48 vectors. Maximum step size ( 0.063) exceeded in Quadratic search. -- Step size scaled by 0.205 Iteration 1 RMS(Cart)= 0.01695102 RMS(Int)= 0.00003730 Iteration 2 RMS(Cart)= 0.00008541 RMS(Int)= 0.00000747 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000747 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.49008 -0.00000 0.00000 0.00004 0.00004 3.49012 R2 2.55040 0.00002 0.00000 0.00005 0.00006 2.55045 R3 3.12898 0.00075 -0.00002 0.00270 0.00268 3.13166 R4 2.97280 -0.00045 -0.00002 -0.00008 -0.00010 2.97270 R5 3.02572 0.00011 0.00002 -0.00024 -0.00022 3.02550 R6 2.80823 0.00010 0.00000 -0.00017 -0.00017 2.80806 R7 3.12536 -0.00024 0.00001 -0.00241 -0.00240 3.12296 R8 3.00136 -0.00032 0.00001 -0.00092 -0.00090 3.00046 R9 3.00286 -0.00008 -0.00001 0.00018 0.00017 3.00303 R10 2.81339 0.00002 -0.00001 0.00020 0.00019 2.81358 R11 3.03423 0.00005 -0.00003 0.00034 0.00030 3.03453 R12 3.03817 0.00004 -0.00000 0.00006 0.00006 3.03823 R13 3.04621 0.00000 0.00004 -0.00024 -0.00020 3.04601 R14 2.79946 -0.00007 0.00000 -0.00014 -0.00014 2.79933 R15 2.76196 -0.00018 -0.00000 -0.00061 -0.00061 2.76135 R16 2.73984 -0.00035 0.00000 -0.00075 -0.00075 2.73909 R17 2.71960 0.00001 -0.00002 0.00019 0.00017 2.71978 R18 1.86709 -0.00009 -0.00002 -0.00018 -0.00020 1.86688 R19 1.87169 0.00039 0.00001 0.00052 0.00053 1.87222 R20 1.83641 -0.00006 -0.00000 -0.00014 -0.00014 1.83627 R21 1.83675 -0.00005 -0.00000 -0.00013 -0.00013 1.83661 R22 2.65389 0.00005 -0.00000 -0.00003 -0.00003 2.65385 R23 1.86549 -0.00030 -0.00001 -0.00069 -0.00070 1.86479 R24 2.62378 0.00011 0.00001 0.00038 0.00038 2.62417 R25 1.86560 -0.00009 -0.00000 -0.00026 -0.00027 1.86534 R26 2.66846 -0.00005 -0.00001 0.00002 0.00001 2.66846 R27 2.72629 0.00013 -0.00001 0.00101 0.00100 2.72729 R28 2.33143 -0.00022 -0.00001 -0.00044 -0.00045 2.33098 R29 2.31776 0.00002 -0.00000 0.00019 0.00018 2.31794 R30 2.75904 -0.00003 -0.00000 0.00008 0.00007 2.75911 R31 2.56262 0.00004 0.00001 0.00037 0.00038 2.56300 R32 1.90869 -0.00004 0.00000 -0.00024 -0.00024 1.90845 R33 2.75298 -0.00003 -0.00001 -0.00013 -0.00013 2.75285 R34 2.58195 -0.00006 0.00001 -0.00018 -0.00017 2.58177 R35 1.90875 -0.00003 0.00000 -0.00007 -0.00007 1.90868 R36 2.53468 0.00017 -0.00000 0.00079 0.00079 2.53548 R37 1.90729 -0.00002 -0.00000 -0.00014 -0.00014 1.90715 R38 1.92451 -0.00028 -0.00001 -0.00096 -0.00097 1.92354 R39 2.77344 0.00004 0.00002 0.00012 0.00014 2.77358 R40 2.61191 -0.00027 -0.00001 -0.00043 -0.00045 2.61146 R41 2.60281 0.00019 0.00000 0.00026 0.00026 2.60308 R42 2.61362 0.00019 0.00001 0.00008 0.00009 2.61371 R43 2.48423 0.00019 0.00001 0.00006 0.00007 2.48430 R44 2.55780 -0.00010 -0.00000 -0.00044 -0.00044 2.55735 R45 2.52250 0.00001 -0.00000 0.00013 0.00013 2.52263 R46 2.54271 -0.00002 0.00000 -0.00011 -0.00010 2.54260 R47 2.53407 -0.00009 -0.00000 -0.00012 -0.00012 2.53395 R48 2.97548 -0.00017 -0.00002 -0.00051 -0.00053 2.97496 R49 2.91376 -0.00007 -0.00000 0.00007 0.00007 2.91383 R50 2.90896 0.00009 -0.00000 0.00018 0.00018 2.90914 R51 2.90985 -0.00001 -0.00000 -0.00021 -0.00021 2.90964 R52 2.91230 -0.00006 -0.00001 0.00001 -0.00000 2.91230 R53 2.07739 -0.00006 -0.00000 -0.00004 -0.00004 2.07735 R54 2.89867 -0.00001 0.00000 0.00003 0.00003 2.89870 R55 2.06429 -0.00001 0.00000 -0.00007 -0.00007 2.06422 R56 2.06792 0.00001 0.00000 -0.00000 -0.00000 2.06792 R57 2.06574 0.00002 0.00000 0.00002 0.00003 2.06577 R58 2.05595 0.00000 -0.00000 0.00010 0.00010 2.05605 R59 2.06910 -0.00000 0.00000 -0.00009 -0.00009 2.06901 R60 2.06540 -0.00001 -0.00000 0.00008 0.00007 2.06547 R61 2.90115 0.00004 0.00000 0.00049 0.00050 2.90165 R62 2.06236 -0.00000 0.00000 -0.00002 -0.00002 2.06234 R63 2.06697 -0.00003 -0.00001 0.00000 -0.00001 2.06696 R64 2.87737 0.00011 0.00000 0.00005 0.00005 2.87743 R65 2.06547 0.00001 -0.00000 0.00012 0.00012 2.06559 R66 2.06839 -0.00003 0.00000 -0.00017 -0.00017 2.06823 R67 2.88794 -0.00010 0.00000 -0.00071 -0.00071 2.88723 R68 2.07596 -0.00002 0.00000 -0.00022 -0.00022 2.07573 R69 2.06942 0.00000 0.00000 -0.00012 -0.00012 2.06930 R70 2.06838 0.00004 -0.00000 0.00009 0.00009 2.06847 R71 2.06637 0.00008 0.00000 0.00021 0.00021 2.06658 R72 2.06845 -0.00002 -0.00000 -0.00001 -0.00002 2.06844 R73 2.07514 -0.00004 0.00000 -0.00002 -0.00002 2.07513 R74 2.06580 -0.00000 -0.00000 0.00001 0.00001 2.06581 R75 2.06948 -0.00001 -0.00000 -0.00007 -0.00007 2.06941 R76 2.92650 0.00010 0.00002 0.00003 0.00004 2.92654 R77 2.07309 -0.00003 -0.00001 -0.00009 -0.00009 2.07299 R78 2.90926 -0.00004 -0.00000 -0.00016 -0.00016 2.90910 R79 2.06420 0.00000 0.00000 -0.00002 -0.00002 2.06418 R80 2.89889 -0.00005 -0.00001 -0.00051 -0.00053 2.89837 R81 2.08664 -0.00000 -0.00000 -0.00012 -0.00013 2.08652 R82 2.06709 0.00001 -0.00000 0.00009 0.00009 2.06718 R83 2.67595 0.00003 0.00001 -0.00026 -0.00025 2.67570 R84 2.63660 0.00011 -0.00000 0.00030 0.00030 2.63690 R85 2.04038 -0.00002 -0.00000 -0.00000 -0.00000 2.04038 R86 2.05559 -0.00004 -0.00000 -0.00016 -0.00016 2.05544 A1 1.68299 0.00002 0.00000 0.00018 0.00019 1.68317 A2 1.84404 -0.00062 -0.00001 0.00016 0.00015 1.84419 A3 1.80752 0.00020 0.00000 -0.00134 -0.00134 1.80619 A4 1.90840 0.00023 0.00002 0.00110 0.00112 1.90952 A5 1.83196 -0.00005 -0.00001 -0.00068 -0.00069 1.83127 A6 2.01795 0.00008 0.00002 -0.00042 -0.00040 2.01755 A7 2.03376 0.00010 -0.00002 0.00099 0.00097 2.03473 A8 1.81158 -0.00022 -0.00002 -0.00021 -0.00023 1.81135 A9 1.80995 0.00055 0.00003 0.00202 0.00205 1.81200 A10 1.91053 -0.00019 -0.00001 -0.00020 -0.00021 1.91032 A11 1.79213 -0.00016 0.00000 -0.00087 -0.00087 1.79127 A12 2.03303 0.00008 -0.00001 0.00043 0.00042 2.03345 A13 2.07679 -0.00003 0.00001 -0.00092 -0.00092 2.07587 A14 1.76795 -0.00004 -0.00008 0.00024 0.00016 1.76811 A15 1.76559 0.00006 -0.00006 0.00015 0.00009 1.76568 A16 2.04275 -0.00001 0.00012 0.00002 0.00014 2.04289 A17 1.81308 0.00002 0.00018 -0.00090 -0.00072 1.81236 A18 2.01698 -0.00001 -0.00010 0.00014 0.00004 2.01702 A19 2.01902 -0.00001 -0.00005 0.00026 0.00021 2.01922 A20 1.96876 0.00168 0.00002 0.00076 0.00079 1.96955 A21 2.23600 -0.00106 0.00007 -0.00037 -0.00029 2.23570 A22 2.09398 -0.00021 -0.00012 0.00112 0.00099 2.09497 A23 2.07865 0.00009 0.00006 0.00124 0.00130 2.07995 A24 1.89385 -0.00000 -0.00002 0.00052 0.00050 1.89435 A25 1.89222 0.00022 -0.00000 0.00095 0.00095 1.89317 A26 1.92222 -0.00003 -0.00011 0.00032 0.00020 1.92242 A27 1.93188 0.00001 -0.00002 0.00012 0.00010 1.93198 A28 1.93478 0.00011 0.00005 0.00061 0.00065 1.93544 A29 1.84294 0.00003 -0.00000 -0.00007 -0.00008 1.84286 A30 1.93355 -0.00003 -0.00000 -0.00069 -0.00070 1.93285 A31 2.14033 -0.00000 -0.00000 -0.00092 -0.00093 2.13939 A32 2.07112 -0.00001 0.00001 0.00023 0.00022 2.07135 A33 2.07056 0.00001 0.00001 0.00026 0.00026 2.07082 A34 2.13004 -0.00005 0.00001 -0.00040 -0.00039 2.12965 A35 2.07301 0.00002 -0.00001 0.00005 0.00004 2.07305 A36 2.07596 0.00003 -0.00000 0.00004 0.00004 2.07599 A37 2.05392 0.00006 0.00000 0.00071 0.00062 2.05454 A38 2.13786 -0.00003 -0.00001 -0.00068 -0.00078 2.13709 A39 2.09139 -0.00004 0.00001 0.00012 0.00003 2.09142 A40 2.21546 -0.00026 -0.00008 0.00036 0.00028 2.21574 A41 2.21142 0.00028 0.00007 -0.00005 0.00002 2.21144 A42 1.85271 -0.00002 0.00000 -0.00010 -0.00010 1.85261 A43 1.82837 -0.00026 -0.00000 -0.00037 -0.00037 1.82800 A44 2.07556 0.00004 0.00001 -0.00008 -0.00007 2.07549 A45 1.94658 0.00000 -0.00000 0.00023 0.00023 1.94681 A46 1.81959 0.00001 -0.00002 0.00056 0.00055 1.82013 A47 1.95957 -0.00005 -0.00002 0.00019 0.00017 1.95974 A48 1.91954 0.00005 0.00002 -0.00010 -0.00007 1.91946 A49 1.92384 -0.00003 0.00000 -0.00166 -0.00166 1.92218 A50 1.91775 -0.00000 -0.00000 0.00039 0.00039 1.91814 A51 1.92120 0.00003 0.00001 0.00059 0.00061 1.92180 A52 1.97998 -0.00032 -0.00003 -0.00093 -0.00095 1.97903 A53 1.91759 0.00010 0.00002 -0.00032 -0.00029 1.91730 A54 1.83821 0.00008 -0.00000 -0.00002 -0.00003 1.83818 A55 1.96688 0.00016 0.00000 0.00131 0.00131 1.96819 A56 1.86268 0.00006 -0.00000 -0.00025 -0.00026 1.86242 A57 1.89103 -0.00010 0.00001 0.00017 0.00018 1.89121 A58 1.89859 0.00001 0.00000 -0.00020 -0.00020 1.89839 A59 1.91712 0.00002 -0.00000 0.00036 0.00036 1.91748 A60 1.91289 -0.00001 -0.00000 -0.00010 -0.00010 1.91279 A61 1.90343 -0.00005 0.00000 -0.00071 -0.00071 1.90273 A62 1.92415 0.00003 0.00001 0.00048 0.00049 1.92464 A63 1.90762 -0.00000 -0.00001 0.00016 0.00015 1.90777 A64 1.94652 -0.00030 -0.00001 -0.00187 -0.00188 1.94463 A65 1.82692 0.00019 -0.00000 0.00100 0.00100 1.82791 A66 1.91079 0.00000 0.00001 0.00067 0.00068 1.91147 A67 1.93533 0.00018 0.00001 0.00169 0.00171 1.93704 A68 1.94545 -0.00000 0.00001 -0.00116 -0.00115 1.94431 A69 1.89459 -0.00005 -0.00002 -0.00016 -0.00018 1.89441 A70 1.95793 -0.00003 -0.00000 0.00019 0.00019 1.95812 A71 1.88786 0.00002 0.00002 0.00014 0.00016 1.88802 A72 1.88158 0.00001 -0.00002 -0.00005 -0.00007 1.88151 A73 1.92969 0.00003 0.00000 0.00045 0.00045 1.93014 A74 1.91426 -0.00002 -0.00000 -0.00074 -0.00074 1.91352 A75 1.89065 -0.00001 0.00000 -0.00000 0.00000 1.89065 A76 1.97155 -0.00007 0.00000 -0.00090 -0.00090 1.97065 A77 1.89687 -0.00000 0.00001 -0.00031 -0.00029 1.89658 A78 1.88599 0.00005 -0.00004 0.00095 0.00092 1.88691 A79 1.90745 0.00002 0.00002 -0.00012 -0.00009 1.90736 A80 1.91635 0.00002 -0.00000 0.00019 0.00019 1.91654 A81 1.88350 -0.00001 -0.00001 0.00024 0.00023 1.88373 A82 1.87356 0.00006 0.00002 -0.00068 -0.00066 1.87290 A83 1.91490 -0.00005 -0.00001 0.00011 0.00010 1.91499 A84 1.89522 0.00003 0.00003 0.00053 0.00056 1.89578 A85 1.95900 -0.00012 0.00001 -0.00172 -0.00171 1.95729 A86 1.91726 0.00004 -0.00001 0.00167 0.00167 1.91893 A87 1.90282 0.00004 -0.00005 0.00015 0.00011 1.90293 A88 1.93214 -0.00019 0.00001 -0.00155 -0.00155 1.93059 A89 1.90754 0.00001 0.00002 -0.00091 -0.00089 1.90664 A90 1.91660 0.00003 -0.00001 -0.00041 -0.00042 1.91618 A91 1.87890 0.00006 0.00001 0.00064 0.00064 1.87954 A92 1.95322 0.00009 -0.00002 0.00117 0.00115 1.95437 A93 1.87371 -0.00000 -0.00000 0.00113 0.00113 1.87484 A94 1.94336 0.00006 -0.00002 0.00001 -0.00001 1.94335 A95 1.92709 -0.00002 0.00000 -0.00001 -0.00001 1.92708 A96 1.93871 0.00009 0.00001 0.00054 0.00055 1.93926 A97 1.88967 -0.00005 0.00001 -0.00037 -0.00036 1.88931 A98 1.87877 -0.00007 -0.00001 -0.00017 -0.00018 1.87859 A99 1.88414 -0.00002 0.00001 -0.00003 -0.00002 1.88413 A100 1.94943 -0.00006 0.00001 -0.00039 -0.00038 1.94905 A101 1.92816 0.00003 -0.00001 0.00037 0.00036 1.92852 A102 1.93631 0.00003 0.00001 0.00013 0.00014 1.93645 A103 1.87636 0.00001 -0.00001 0.00002 0.00001 1.87637 A104 1.89070 0.00001 -0.00001 -0.00017 -0.00018 1.89052 A105 1.88038 -0.00002 -0.00000 0.00005 0.00004 1.88043 A106 1.88448 0.00006 0.00004 -0.00013 -0.00008 1.88440 A107 1.86603 0.00000 0.00004 0.00004 0.00008 1.86611 A108 1.92830 -0.00001 -0.00002 0.00028 0.00026 1.92856 A109 1.96908 0.00005 -0.00007 0.00023 0.00016 1.96925 A110 1.89850 -0.00009 -0.00001 -0.00023 -0.00024 1.89826 A111 1.91721 -0.00000 0.00001 -0.00017 -0.00016 1.91705 A112 1.93413 0.00011 0.00006 -0.00194 -0.00188 1.93225 A113 1.84135 0.00000 -0.00003 0.00023 0.00020 1.84155 A114 1.88271 -0.00007 -0.00004 -0.00002 -0.00007 1.88264 A115 1.96696 -0.00006 -0.00001 0.00146 0.00145 1.96841 A116 1.90237 -0.00002 0.00001 0.00035 0.00035 1.90273 A117 1.93418 0.00003 0.00001 -0.00016 -0.00015 1.93403 A118 2.01593 -0.00002 -0.00002 -0.00016 -0.00018 2.01574 A119 1.97462 -0.00003 -0.00000 -0.00011 -0.00011 1.97450 A120 1.95885 -0.00002 -0.00001 -0.00016 -0.00018 1.95867 A121 1.76360 -0.00001 0.00003 -0.00024 -0.00021 1.76339 A122 1.87217 0.00004 0.00001 0.00031 0.00032 1.87249 A123 1.86266 0.00005 0.00001 0.00042 0.00043 1.86309 A124 1.92446 -0.00003 -0.00003 0.00054 0.00050 1.92496 A125 1.88681 -0.00001 -0.00000 -0.00026 -0.00026 1.88655 A126 1.91651 0.00001 0.00000 -0.00059 -0.00058 1.91592 A127 1.78643 0.00001 -0.00001 -0.00002 -0.00004 1.78639 A128 1.98893 -0.00000 0.00002 0.00032 0.00034 1.98928 A129 1.95516 0.00002 0.00002 0.00004 0.00006 1.95523 A130 2.12228 0.00019 0.00001 0.00049 0.00050 2.12278 A131 2.12546 -0.00011 -0.00001 -0.00070 -0.00071 2.12475 A132 2.03544 -0.00008 0.00000 0.00021 0.00021 2.03565 A133 2.13827 0.00001 0.00001 -0.00011 -0.00010 2.13817 A134 2.12857 -0.00006 -0.00000 -0.00052 -0.00052 2.12804 A135 2.01630 0.00005 -0.00001 0.00065 0.00064 2.01694 A136 2.07508 -0.00024 -0.00001 -0.00053 -0.00055 2.07453 A137 2.14660 0.00013 0.00001 -0.00000 0.00001 2.14661 A138 2.06151 0.00011 0.00001 0.00053 0.00054 2.06205 A139 2.23741 -0.00017 -0.00002 -0.00003 -0.00006 2.23735 A140 1.84040 0.00005 0.00001 0.00004 0.00004 1.84045 A141 2.20530 0.00012 0.00002 0.00001 0.00003 2.20532 A142 2.32266 0.00011 0.00002 0.00028 0.00030 2.32297 A143 1.92796 0.00011 -0.00000 0.00016 0.00016 1.92812 A144 2.03255 -0.00021 -0.00002 -0.00044 -0.00046 2.03209 A145 1.97518 0.00013 -0.00000 0.00029 0.00029 1.97547 A146 2.11410 -0.00009 -0.00000 -0.00033 -0.00033 2.11377 A147 2.19383 -0.00004 0.00000 0.00003 0.00004 2.19387 A148 2.24483 -0.00006 -0.00001 -0.00027 -0.00028 2.24456 A149 2.01907 0.00003 0.00000 0.00010 0.00010 2.01917 A150 2.01928 0.00003 0.00001 0.00017 0.00017 2.01945 D1 3.05284 -0.00003 -0.00006 0.00233 0.00227 3.05511 D2 0.97066 0.00002 -0.00006 0.00310 0.00304 0.97369 D3 -1.12543 0.00001 -0.00005 0.00274 0.00269 -1.12274 D4 -3.08879 -0.00007 0.00011 0.00068 0.00079 -3.08800 D5 1.27300 0.00014 0.00013 0.00188 0.00201 1.27501 D6 -0.90623 -0.00023 0.00014 0.00091 0.00106 -0.90518 D7 -0.33530 -0.00012 0.00065 0.00604 0.00668 -0.32862 D8 1.56863 -0.00015 0.00064 0.00436 0.00500 1.57363 D9 -2.44815 -0.00000 0.00062 0.00479 0.00540 -2.44275 D10 -0.90931 -0.00034 -0.00022 0.00222 0.00200 -0.90732 D11 -2.83963 0.00028 -0.00021 0.00279 0.00257 -2.83705 D12 1.18651 0.00015 -0.00021 0.00320 0.00298 1.18949 D13 3.13745 -0.00007 0.00003 0.00023 0.00026 3.13771 D14 1.26976 -0.00001 0.00002 0.00057 0.00059 1.27036 D15 -0.96379 -0.00021 0.00000 0.00051 0.00052 -0.96327 D16 2.02471 -0.00052 -0.00012 -0.00099 -0.00111 2.02360 D17 -2.37746 -0.00005 -0.00010 0.00084 0.00074 -2.37672 D18 -0.07628 -0.00017 -0.00009 -0.00083 -0.00093 -0.07721 D19 -0.82905 -0.00024 -0.00022 -0.00838 -0.00860 -0.83765 D20 -2.71131 -0.00012 -0.00021 -0.00850 -0.00872 -2.72003 D21 1.29709 -0.00006 -0.00021 -0.00760 -0.00781 1.28928 D22 -3.11999 -0.00005 0.00053 -0.00451 -0.00397 -3.12396 D23 -1.25623 -0.00002 0.00069 -0.00535 -0.00466 -1.26089 D24 0.95387 0.00001 0.00065 -0.00488 -0.00424 0.94963 D25 -1.83778 0.00012 -0.00205 0.01239 0.01034 -1.82744 D26 2.61914 0.00006 -0.00201 0.01240 0.01039 2.62953 D27 0.38841 0.00006 -0.00201 0.01268 0.01067 0.39907 D28 2.80235 0.00000 -0.00018 0.00183 0.00165 2.80400 D29 -1.65278 -0.00002 -0.00023 0.00189 0.00166 -1.65113 D30 0.57669 -0.00003 -0.00026 0.00153 0.00128 0.57797 D31 -2.06210 0.00006 -0.00001 -0.00845 -0.00846 -2.07056 D32 2.12731 -0.00011 -0.00002 -0.01009 -0.01011 2.11720 D33 0.09925 -0.00015 0.00001 -0.01074 -0.01074 0.08851 D34 -2.87128 -0.00000 -0.00075 0.00028 -0.00047 -2.87176 D35 -0.73811 -0.00014 -0.00073 -0.00218 -0.00291 -0.74102 D36 1.34000 -0.00010 -0.00077 -0.00161 -0.00239 1.33762 D37 -1.49315 0.00009 -0.00007 0.01108 0.01101 -1.48213 D38 2.85025 0.00009 -0.00003 0.01097 0.01094 2.86119 D39 0.71248 0.00007 -0.00006 0.01145 0.01139 0.72387 D40 -1.29066 0.00001 -0.00008 -0.00060 -0.00068 -1.29134 D41 0.92849 0.00007 -0.00008 0.00017 0.00009 0.92858 D42 2.96165 0.00005 -0.00006 0.00020 0.00014 2.96179 D43 1.11579 0.00004 -0.00014 0.00299 0.00285 1.11864 D44 3.13631 -0.00000 -0.00013 0.00249 0.00236 3.13867 D45 -1.03774 0.00003 -0.00013 0.00284 0.00271 -1.03503 D46 -2.32059 -0.00010 0.00049 -0.00273 -0.00224 -2.32283 D47 -0.19728 -0.00001 0.00046 -0.00251 -0.00205 -0.19932 D48 1.88841 -0.00002 0.00049 -0.00254 -0.00204 1.88637 D49 1.92141 -0.00001 -0.00042 0.00273 0.00232 1.92372 D50 -0.21256 -0.00000 -0.00043 0.00193 0.00150 -0.21106 D51 -2.28059 -0.00001 -0.00040 0.00201 0.00161 -2.27898 D52 -1.39005 -0.00004 -0.00019 -0.00099 -0.00118 -1.39124 D53 2.77316 -0.00001 -0.00024 -0.00003 -0.00027 2.77289 D54 0.73355 -0.00003 -0.00022 -0.00067 -0.00089 0.73266 D55 1.80445 -0.00003 -0.00061 0.00861 0.00799 1.81244 D56 -0.31552 -0.00001 -0.00066 0.00956 0.00891 -0.30662 D57 -2.35514 -0.00002 -0.00064 0.00893 0.00829 -2.34685 D58 0.01533 -0.00004 -0.00017 0.00241 0.00224 0.01758 D59 -3.12297 -0.00001 -0.00012 0.00219 0.00207 -3.12091 D60 3.10404 -0.00005 0.00025 -0.00719 -0.00693 3.09710 D61 -0.03427 -0.00001 0.00030 -0.00741 -0.00711 -0.04138 D62 1.44622 -0.00002 0.00035 -0.00479 -0.00445 1.44177 D63 -2.70404 0.00001 0.00036 -0.00401 -0.00365 -2.70769 D64 -0.66316 0.00002 0.00036 -0.00396 -0.00360 -0.66675 D65 -1.59622 -0.00001 0.00033 -0.00108 -0.00075 -1.59697 D66 0.53671 0.00001 0.00034 -0.00029 0.00005 0.53676 D67 2.57760 0.00002 0.00034 -0.00025 0.00010 2.57769 D68 0.04569 -0.00004 -0.00003 -0.00178 -0.00181 0.04387 D69 -3.08627 -0.00003 -0.00004 -0.00309 -0.00313 -3.08939 D70 3.08796 -0.00004 -0.00001 -0.00550 -0.00551 3.08245 D71 -0.04399 -0.00003 -0.00002 -0.00681 -0.00683 -0.05082 D72 0.01489 0.00000 -0.00025 0.01290 0.01265 0.02754 D73 -3.12588 -0.00001 -0.00021 0.01020 0.00999 -3.11589 D74 -3.11977 -0.00002 0.00024 -0.01261 -0.01237 -3.13214 D75 0.02264 -0.00004 0.00027 -0.01531 -0.01503 0.00761 D76 2.89879 0.00004 0.00046 -0.00501 -0.00455 2.89424 D77 0.84055 -0.00003 0.00042 -0.00511 -0.00469 0.83586 D78 -1.29134 0.00000 0.00046 -0.00488 -0.00443 -1.29576 D79 -0.34673 0.00002 0.00043 -0.00204 -0.00162 -0.34835 D80 -2.40496 -0.00005 0.00039 -0.00215 -0.00176 -2.40673 D81 1.74633 -0.00002 0.00042 -0.00192 -0.00150 1.74484 D82 -0.08595 -0.00002 -0.00006 0.00254 0.00248 -0.08346 D83 3.06849 -0.00007 -0.00006 0.00155 0.00149 3.06998 D84 -3.14084 -0.00002 -0.00004 0.00007 0.00004 -3.14081 D85 0.01359 -0.00007 -0.00003 -0.00093 -0.00096 0.01263 D86 -3.07210 0.00010 0.00006 -0.00161 -0.00155 -3.07365 D87 0.08121 0.00004 0.00007 -0.00141 -0.00135 0.07986 D88 -0.01694 0.00006 0.00002 0.00089 0.00091 -0.01603 D89 3.13637 0.00000 0.00003 0.00108 0.00111 3.13748 D90 -3.13887 -0.00002 -0.00000 -0.00011 -0.00012 -3.13899 D91 -0.00313 -0.00003 -0.00002 -0.00018 -0.00020 -0.00333 D92 0.01241 -0.00002 -0.00000 -0.00044 -0.00044 0.01197 D93 -3.14153 0.00004 -0.00001 -0.00065 -0.00065 3.14100 D94 3.13361 0.00001 0.00006 -0.00335 -0.00329 3.13032 D95 -0.00876 0.00002 0.00002 -0.00078 -0.00076 -0.00952 D96 0.00304 -0.00003 0.00001 -0.00091 -0.00090 0.00214 D97 -3.13823 0.00005 0.00000 0.00217 0.00217 -3.13606 D98 -3.13250 -0.00008 0.00001 -0.00230 -0.00229 -3.13479 D99 -0.00628 -0.00001 0.00000 -0.00111 -0.00110 -0.00738 D100 0.00443 0.00002 -0.00002 0.00179 0.00178 0.00620 D101 -3.13749 -0.00006 -0.00001 -0.00128 -0.00129 -3.13878 D102 -0.75273 -0.00004 -0.00030 0.00022 -0.00008 -0.75282 D103 -2.94583 -0.00006 -0.00032 0.00033 0.00001 -2.94582 D104 1.26371 -0.00007 -0.00032 -0.00047 -0.00079 1.26292 D105 1.32967 -0.00010 -0.00032 -0.00133 -0.00165 1.32802 D106 -0.86344 -0.00012 -0.00033 -0.00122 -0.00155 -0.86499 D107 -2.93708 -0.00013 -0.00034 -0.00201 -0.00236 -2.93944 D108 -2.80794 -0.00006 -0.00030 -0.00050 -0.00080 -2.80874 D109 1.28215 -0.00008 -0.00031 -0.00040 -0.00071 1.28144 D110 -0.79150 -0.00010 -0.00032 -0.00119 -0.00151 -0.79301 D111 -2.91721 -0.00027 -0.00016 -0.00291 -0.00307 -2.92029 D112 -0.88859 -0.00011 -0.00016 -0.00177 -0.00194 -0.89053 D113 1.22435 -0.00005 -0.00017 -0.00160 -0.00177 1.22258 D114 1.25951 -0.00020 -0.00014 -0.00261 -0.00274 1.25677 D115 -2.99505 -0.00004 -0.00013 -0.00147 -0.00160 -2.99665 D116 -0.88211 0.00002 -0.00014 -0.00129 -0.00144 -0.88355 D117 -0.86078 -0.00021 -0.00015 -0.00253 -0.00268 -0.86345 D118 1.16785 -0.00005 -0.00015 -0.00139 -0.00154 1.16631 D119 -3.00239 0.00001 -0.00016 -0.00121 -0.00138 -3.00377 D120 -0.93334 0.00003 0.00002 0.00312 0.00315 -0.93019 D121 -3.03305 0.00007 0.00003 0.00359 0.00362 -3.02943 D122 1.16042 0.00005 0.00001 0.00327 0.00328 1.16370 D123 1.08696 -0.00001 -0.00001 0.00289 0.00288 1.08984 D124 -1.01275 0.00002 -0.00001 0.00336 0.00335 -1.00940 D125 -3.10247 0.00001 -0.00003 0.00304 0.00301 -3.09946 D126 -3.07799 -0.00002 -0.00000 0.00269 0.00268 -3.07530 D127 1.10549 0.00001 -0.00000 0.00315 0.00315 1.10864 D128 -0.98423 -0.00000 -0.00002 0.00284 0.00282 -0.98141 D129 0.99318 0.00001 -0.00009 0.00039 0.00030 0.99348 D130 3.08082 0.00001 -0.00010 0.00041 0.00031 3.08113 D131 -1.11820 0.00002 -0.00010 0.00079 0.00069 -1.11751 D132 -1.00016 -0.00003 -0.00008 -0.00045 -0.00053 -1.00069 D133 1.08748 -0.00003 -0.00008 -0.00044 -0.00053 1.08696 D134 -3.11154 -0.00002 -0.00008 -0.00006 -0.00014 -3.11168 D135 -3.12203 0.00000 -0.00008 0.00097 0.00089 -3.12114 D136 -1.03439 -0.00000 -0.00009 0.00098 0.00089 -1.03349 D137 1.04978 0.00001 -0.00009 0.00137 0.00127 1.05106 D138 -0.69003 0.00009 -0.00007 -0.00019 -0.00026 -0.69029 D139 2.44827 0.00006 -0.00011 0.00003 -0.00008 2.44819 D140 1.53643 -0.00012 -0.00008 -0.00067 -0.00075 1.53568 D141 -1.60846 -0.00015 -0.00012 -0.00044 -0.00057 -1.60903 D142 -2.68973 -0.00000 -0.00008 -0.00009 -0.00017 -2.68990 D143 0.44857 -0.00004 -0.00012 0.00013 0.00001 0.44858 D144 3.08654 0.00002 -0.00002 0.00100 0.00098 3.08753 D145 0.97759 0.00000 -0.00004 0.00038 0.00034 0.97792 D146 -1.10624 0.00000 -0.00005 0.00057 0.00052 -1.10572 D147 -1.10593 0.00002 -0.00002 0.00091 0.00089 -1.10505 D148 3.06829 -0.00000 -0.00004 0.00028 0.00024 3.06853 D149 0.98447 -0.00000 -0.00005 0.00047 0.00042 0.98489 D150 0.98858 0.00001 -0.00002 0.00096 0.00093 0.98951 D151 -1.12037 -0.00001 -0.00005 0.00033 0.00028 -1.12009 D152 3.07899 -0.00001 -0.00005 0.00052 0.00047 3.07945 D153 -2.99471 0.00004 -0.00012 -0.00234 -0.00246 -2.99717 D154 -0.92807 0.00001 -0.00010 -0.00306 -0.00315 -0.93123 D155 1.12305 0.00003 -0.00010 -0.00246 -0.00256 1.12049 D156 -0.88073 -0.00000 -0.00008 -0.00341 -0.00349 -0.88422 D157 1.18591 -0.00003 -0.00006 -0.00413 -0.00419 1.18172 D158 -3.04616 -0.00001 -0.00006 -0.00353 -0.00359 -3.04975 D159 1.18207 0.00001 -0.00007 -0.00308 -0.00315 1.17892 D160 -3.03447 -0.00002 -0.00005 -0.00380 -0.00385 -3.03832 D161 -0.98335 0.00000 -0.00005 -0.00320 -0.00325 -0.98661 D162 1.06846 -0.00011 0.00010 -0.00003 0.00007 1.06853 D163 3.12738 -0.00006 0.00010 -0.00010 0.00000 3.12738 D164 -1.00086 -0.00008 0.00011 0.00095 0.00106 -0.99980 D165 -1.03704 -0.00002 0.00009 0.00133 0.00142 -1.03562 D166 1.02188 0.00003 0.00010 0.00126 0.00135 1.02323 D167 -3.10636 0.00001 0.00011 0.00230 0.00241 -3.10395 D168 3.12609 -0.00001 0.00015 0.00112 0.00127 3.12736 D169 -1.09817 0.00003 0.00015 0.00105 0.00120 -1.09698 D170 1.05677 0.00001 0.00016 0.00210 0.00226 1.05903 D171 0.63090 -0.00002 -0.00013 0.01079 0.01067 0.64157 D172 -2.52028 -0.00003 -0.00011 0.01209 0.01198 -2.50830 D173 -1.45307 0.00004 -0.00015 0.01241 0.01225 -1.44082 D174 1.67894 0.00003 -0.00014 0.01371 0.01357 1.69250 D175 2.77521 -0.00005 -0.00014 0.00996 0.00982 2.78503 D176 -0.37597 -0.00006 -0.00013 0.01127 0.01113 -0.36484 D177 2.65688 -0.00002 -0.00029 0.00174 0.00146 2.65833 D178 0.51955 0.00003 -0.00029 0.00213 0.00184 0.52138 D179 -1.42778 -0.00004 -0.00031 0.00166 0.00135 -1.42643 D180 -1.55728 0.00008 -0.00025 0.00175 0.00150 -1.55578 D181 2.58858 0.00013 -0.00025 0.00213 0.00188 2.59046 D182 0.64125 0.00006 -0.00027 0.00166 0.00139 0.64264 D183 0.56405 -0.00001 -0.00030 0.00148 0.00119 0.56524 D184 -1.57328 0.00005 -0.00030 0.00187 0.00157 -1.57171 D185 2.76259 -0.00002 -0.00032 0.00140 0.00108 2.76366 D186 -1.47233 0.00004 0.00024 -0.00037 -0.00013 -1.47246 D187 0.53191 0.00003 0.00022 -0.00046 -0.00024 0.53167 D188 2.64649 0.00006 0.00025 -0.00025 -0.00001 2.64649 D189 2.69814 -0.00006 0.00019 0.00103 0.00121 2.69935 D190 -1.58080 -0.00008 0.00016 0.00094 0.00110 -1.57970 D191 0.53378 -0.00005 0.00019 0.00114 0.00134 0.53511 D192 0.56096 -0.00002 0.00018 -0.00035 -0.00017 0.56079 D193 2.56521 -0.00003 0.00016 -0.00044 -0.00028 2.56493 D194 -1.60340 -0.00000 0.00018 -0.00023 -0.00005 -1.60344 D195 -0.75562 -0.00001 0.00001 -0.00001 0.00000 -0.75562 D196 -2.78718 0.00002 0.00005 -0.00050 -0.00044 -2.78762 D197 1.35833 0.00001 0.00002 -0.00089 -0.00086 1.35747 D198 1.41016 -0.00006 -0.00000 -0.00041 -0.00041 1.40975 D199 -0.62140 -0.00003 0.00004 -0.00090 -0.00086 -0.62226 D200 -2.75907 -0.00004 0.00001 -0.00129 -0.00128 -2.76035 D201 -2.91843 -0.00001 0.00002 -0.00003 -0.00001 -2.91844 D202 1.33319 0.00002 0.00007 -0.00052 -0.00045 1.33274 D203 -0.80448 0.00001 0.00004 -0.00091 -0.00087 -0.80535 D204 -0.00003 -0.00000 -0.00009 0.00390 0.00382 0.00378 D205 -3.13550 0.00000 -0.00007 0.00398 0.00391 -3.13160 D206 -3.14081 -0.00002 -0.00005 0.00123 0.00118 -3.13964 D207 0.00690 -0.00001 -0.00003 0.00130 0.00127 0.00817 D208 -0.00682 0.00006 0.00003 0.00071 0.00074 -0.00608 D209 3.13000 0.00006 0.00002 0.00065 0.00067 3.13067 D210 -3.13588 0.00001 0.00004 -0.00027 -0.00023 -3.13611 D211 0.00094 0.00001 0.00002 -0.00032 -0.00030 0.00064 Item Value Threshold Converged? Maximum Force 0.001679 0.002500 YES RMS Force 0.000144 0.001667 YES Maximum Displacement 0.082353 0.010000 NO RMS Displacement 0.016940 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H36N7O16P3S)] Deg. of freedom 246 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -12.078321 -1.827680 -1.976991 2 15 0 0.794344 4.210015 -0.600479 3 15 0 3.324688 3.157294 -0.905847 4 15 0 8.078415 -1.750744 0.095084 5 8 0 1.906481 3.107197 -0.058935 6 8 0 -0.442356 4.073820 0.362135 7 8 0 4.216866 2.039578 -0.216094 8 8 0 6.527558 -2.156023 0.191053 9 8 0 0.302930 3.591684 -1.993126 10 8 0 4.012643 4.503053 -0.414933 11 8 0 8.736004 -2.767914 1.152365 12 8 0 8.475722 -2.373527 -1.337549 13 8 0 -1.391481 0.658654 2.558890 14 8 0 4.504985 -3.662958 -0.798490 15 8 0 4.055041 -0.542455 0.932118 16 8 0 1.420349 5.556584 -0.654838 17 8 0 3.042201 2.980322 -2.356931 18 8 0 8.414352 -0.321141 0.289370 19 8 0 -3.512829 -0.646496 1.287112 20 8 0 -8.838937 -0.412423 1.301712 21 7 0 -4.904404 0.914347 2.149002 22 7 0 -8.224888 -1.231032 -0.729333 23 7 0 -2.287119 -3.060724 0.162176 24 7 0 2.166529 -1.873767 0.635433 25 7 0 0.050219 -1.233973 1.039926 26 7 0 -0.637221 -4.499329 -0.607730 27 7 0 1.722343 -4.029301 -0.448835 28 6 0 -2.134222 2.330099 0.867570 29 6 0 -2.486396 1.402564 2.089865 30 6 0 -10.530869 -0.898216 -1.586490 31 6 0 -0.778533 2.959773 1.245945 32 6 0 -9.503907 -1.874244 -0.998578 33 6 0 -6.115247 0.120946 1.958889 34 6 0 4.630076 0.873125 -0.970804 35 6 0 -6.630231 0.153414 0.512701 36 6 0 -2.002751 1.539187 -0.446613 37 6 0 -3.200138 3.431148 0.718460 38 6 0 3.633487 -1.866754 0.682075 39 6 0 5.117144 -0.165278 0.030697 40 6 0 4.279313 -2.300079 -0.657136 41 6 0 5.571438 -1.473921 -0.640808 42 6 0 -3.673374 0.462515 1.802716 43 6 0 -7.999124 -0.517943 0.413944 44 6 0 -0.985265 -3.337277 -0.007811 45 6 0 1.355461 -2.884110 0.154714 46 6 0 0.049137 -2.465710 0.410774 47 6 0 1.321456 -0.922287 1.162701 48 6 0 0.657393 -4.769638 -0.789158 49 1 0 -12.809514 -0.755447 -2.347400 50 1 0 1.097206 3.389061 -2.544523 51 1 0 3.340937 5.230401 -0.451452 52 1 0 8.966697 -2.297279 1.970599 53 1 0 9.287196 -1.961154 -1.678189 54 1 0 -1.176480 -0.079367 1.940116 55 1 0 3.611206 -4.081856 -0.792393 56 1 0 -4.980142 1.812855 2.603824 57 1 0 -7.515371 -1.239801 -1.448128 58 1 0 -2.957414 -3.749329 -0.146136 59 1 0 -2.610043 -2.199875 0.598937 60 1 0 -2.763774 2.066565 2.920887 61 1 0 -10.741910 -0.118142 -0.851539 62 1 0 -10.138425 -0.439005 -2.498957 63 1 0 -0.816804 3.399949 2.245831 64 1 0 0.021716 2.222998 1.222666 65 1 0 -9.328670 -2.708682 -1.685418 66 1 0 -9.879695 -2.278692 -0.055254 67 1 0 -6.890500 0.501425 2.626160 68 1 0 -5.895651 -0.909955 2.251113 69 1 0 3.793068 0.506300 -1.570510 70 1 0 5.448363 1.160649 -1.638319 71 1 0 -6.746920 1.197896 0.193342 72 1 0 -5.896173 -0.312815 -0.152787 73 1 0 -3.300365 4.025518 1.636350 74 1 0 -1.298061 0.708086 -0.342659 75 1 0 -1.647785 2.190702 -1.250021 76 1 0 -2.966566 1.120403 -0.752822 77 1 0 -2.931814 4.116740 -0.089629 78 1 0 -4.177853 2.999796 0.479252 79 1 0 3.964070 -2.533724 1.487825 80 1 0 5.924854 0.266049 0.626281 81 1 0 3.652332 -1.894058 -1.470255 82 1 0 5.984423 -1.338379 -1.644647 83 1 0 1.708386 -0.019930 1.611960 84 1 0 0.877382 -5.714557 -1.280892 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0791583 0.0212173 0.0179549 808 basis functions, 1584 primitive gaussians, 808 cartesian basis functions 200 alpha electrons 200 beta electrons nuclear repulsion energy 7633.2726390997 Hartrees. NAtoms= 84 NActive= 84 NUniq= 84 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) (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) (A) (A) (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= 9.98D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -3831.30209657 A.U. after 10 cycles Convg = 0.4360D-08 -V/T = 2.0071 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002233005 RMS 0.000301350 Step number 101 out of a maximum of 457 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 3.83D-01 RLast= 6.25D-02 DXMaxT set to 6.25D-02 Eigenvalues --- 0.00000 0.00071 0.00142 0.00208 0.00254 Eigenvalues --- 0.00264 0.00267 0.00294 0.00300 0.00428 Eigenvalues --- 0.00458 0.00539 0.00674 0.00749 0.00788 Eigenvalues --- 0.01013 0.01163 0.01252 0.01436 0.01505 Eigenvalues --- 0.01782 0.01897 0.01952 0.02052 0.02124 Eigenvalues --- 0.02161 0.02192 0.02231 0.02400 0.02433 Eigenvalues --- 0.02534 0.02627 0.02667 0.02704 0.02844 Eigenvalues --- 0.02953 0.02997 0.03128 0.03234 0.03407 Eigenvalues --- 0.03560 0.03754 0.04110 0.04203 0.04309 Eigenvalues --- 0.04396 0.04505 0.04531 0.04633 0.04863 Eigenvalues --- 0.05005 0.05059 0.05187 0.05222 0.05331 Eigenvalues --- 0.05358 0.05377 0.05405 0.05453 0.05484 Eigenvalues --- 0.05508 0.05521 0.05566 0.05587 0.05645 Eigenvalues --- 0.05721 0.05775 0.05829 0.05916 0.06075 Eigenvalues --- 0.06110 0.06489 0.06797 0.06904 0.07432 Eigenvalues --- 0.07612 0.08601 0.09137 0.09181 0.09747 Eigenvalues --- 0.09795 0.09911 0.10189 0.10908 0.11686 Eigenvalues --- 0.12140 0.12258 0.12731 0.12948 0.12975 Eigenvalues --- 0.13230 0.13546 0.13718 0.13902 0.14009 Eigenvalues --- 0.14282 0.14295 0.14888 0.15349 0.15518 Eigenvalues --- 0.15733 0.15753 0.15870 0.15946 0.15961 Eigenvalues --- 0.15972 0.16005 0.16016 0.16022 0.16031 Eigenvalues --- 0.16043 0.16099 0.16142 0.16179 0.16272 Eigenvalues --- 0.16405 0.16617 0.16701 0.16861 0.17366 Eigenvalues --- 0.17553 0.18185 0.18253 0.18642 0.19407 Eigenvalues --- 0.19848 0.20303 0.20763 0.20959 0.21126 Eigenvalues --- 0.21479 0.21886 0.21906 0.22006 0.22097 Eigenvalues --- 0.22317 0.22501 0.22728 0.22949 0.23575 Eigenvalues --- 0.23634 0.24114 0.24662 0.24855 0.24901 Eigenvalues --- 0.25063 0.25309 0.25485 0.25569 0.25718 Eigenvalues --- 0.26009 0.26069 0.26363 0.26492 0.26584 Eigenvalues --- 0.26951 0.27073 0.27521 0.27794 0.27933 Eigenvalues --- 0.28078 0.28811 0.29414 0.30419 0.31760 Eigenvalues --- 0.33871 0.33948 0.34081 0.34165 0.34168 Eigenvalues --- 0.34210 0.34236 0.34276 0.34296 0.34341 Eigenvalues --- 0.34437 0.34440 0.34489 0.34499 0.34533 Eigenvalues --- 0.34573 0.34616 0.34638 0.34670 0.34859 Eigenvalues --- 0.34972 0.35154 0.35866 0.36354 0.36878 Eigenvalues --- 0.38533 0.38832 0.39481 0.40137 0.41483 Eigenvalues --- 0.41789 0.43503 0.44007 0.44284 0.45104 Eigenvalues --- 0.46646 0.47570 0.48146 0.49037 0.49777 Eigenvalues --- 0.50424 0.51172 0.51499 0.51661 0.52405 Eigenvalues --- 0.52937 0.53410 0.54115 0.55149 0.55916 Eigenvalues --- 0.58120 0.59048 0.60692 0.61182 0.61845 Eigenvalues --- 0.63631 0.64986 0.66480 0.68558 0.70337 Eigenvalues --- 0.70766 0.76079 0.76583 0.76983 0.78850 Eigenvalues --- 0.81806 0.87205 0.90730 0.93290 0.94004 Eigenvalues --- 0.94926 0.95998 0.98331 0.98999 1.00344 Eigenvalues --- 1.00769 1.02206 1.04986 1.15856 2.77135 Eigenvalues --- 13.529731000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.07773 0.53204 -0.19547 0.38937 0.19632 Cosine: 0.712 > 0.500 Length: 0.974 GDIIS step was calculated using 5 of the last 49 vectors. Iteration 1 RMS(Cart)= 0.00825951 RMS(Int)= 0.00001226 Iteration 2 RMS(Cart)= 0.00002411 RMS(Int)= 0.00000367 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000367 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.49012 -0.00001 0.00000 -0.00002 -0.00002 3.49010 R2 2.55045 0.00001 0.00001 0.00003 0.00004 2.55049 R3 3.13166 -0.00004 -0.00016 -0.00092 -0.00108 3.13058 R4 2.97270 -0.00035 -0.00004 -0.00001 -0.00005 2.97265 R5 3.02550 0.00016 -0.00011 0.00025 0.00014 3.02565 R6 2.80806 0.00002 -0.00010 0.00021 0.00011 2.80817 R7 3.12296 -0.00004 -0.00003 0.00068 0.00065 3.12361 R8 3.00046 -0.00010 0.00034 0.00001 0.00036 3.00082 R9 3.00303 -0.00005 0.00035 -0.00010 0.00026 3.00328 R10 2.81358 -0.00002 0.00012 -0.00035 -0.00023 2.81335 R11 3.03453 -0.00003 0.00006 0.00012 0.00017 3.03471 R12 3.03823 0.00002 -0.00010 0.00002 -0.00008 3.03815 R13 3.04601 0.00001 -0.00014 0.00003 -0.00011 3.04590 R14 2.79933 0.00001 0.00003 -0.00003 0.00001 2.79933 R15 2.76135 0.00010 0.00030 -0.00028 0.00002 2.76137 R16 2.73909 -0.00043 0.00041 -0.00019 0.00022 2.73931 R17 2.71978 -0.00002 0.00005 0.00009 0.00014 2.71992 R18 1.86688 -0.00000 0.00020 -0.00026 -0.00007 1.86682 R19 1.87222 -0.00011 -0.00035 0.00003 -0.00032 1.87190 R20 1.83627 0.00002 0.00005 0.00004 0.00008 1.83635 R21 1.83661 0.00002 0.00005 0.00003 0.00008 1.83670 R22 2.65385 0.00003 -0.00005 0.00009 0.00004 2.65389 R23 1.86479 0.00002 0.00022 0.00010 0.00032 1.86511 R24 2.62417 -0.00004 -0.00016 -0.00000 -0.00016 2.62400 R25 1.86534 0.00003 0.00010 -0.00004 0.00006 1.86539 R26 2.66846 -0.00063 0.00010 -0.00026 -0.00016 2.66831 R27 2.72729 -0.00040 -0.00045 -0.00003 -0.00048 2.72681 R28 2.33098 0.00022 0.00014 0.00010 0.00024 2.33122 R29 2.31794 -0.00003 -0.00009 -0.00000 -0.00009 2.31785 R30 2.75911 -0.00002 -0.00004 0.00005 0.00001 2.75912 R31 2.56300 -0.00002 -0.00008 -0.00027 -0.00035 2.56265 R32 1.90845 0.00006 0.00010 0.00005 0.00014 1.90860 R33 2.75285 0.00003 0.00005 0.00014 0.00019 2.75304 R34 2.58177 0.00001 0.00009 -0.00004 0.00005 2.58183 R35 1.90868 0.00001 0.00005 0.00001 0.00005 1.90873 R36 2.53548 0.00011 -0.00023 -0.00021 -0.00044 2.53504 R37 1.90715 0.00002 0.00006 0.00004 0.00010 1.90725 R38 1.92354 0.00013 0.00041 0.00011 0.00052 1.92406 R39 2.77358 0.00011 -0.00041 0.00027 -0.00014 2.77344 R40 2.61146 0.00020 0.00025 -0.00007 0.00017 2.61163 R41 2.60308 0.00000 -0.00012 -0.00002 -0.00014 2.60293 R42 2.61371 -0.00013 -0.00005 0.00022 0.00018 2.61389 R43 2.48430 -0.00025 -0.00009 0.00007 -0.00002 2.48428 R44 2.55735 0.00001 0.00017 0.00015 0.00031 2.55767 R45 2.52263 0.00010 -0.00004 -0.00009 -0.00013 2.52250 R46 2.54260 0.00001 -0.00003 0.00003 0.00000 2.54261 R47 2.53395 0.00010 0.00010 0.00000 0.00011 2.53406 R48 2.97496 -0.00006 0.00040 -0.00055 -0.00014 2.97481 R49 2.91383 0.00005 0.00001 -0.00022 -0.00021 2.91362 R50 2.90914 0.00004 0.00005 0.00003 0.00009 2.90922 R51 2.90964 0.00001 0.00011 0.00007 0.00018 2.90982 R52 2.91230 0.00001 0.00015 0.00008 0.00023 2.91253 R53 2.07735 -0.00002 -0.00007 0.00005 -0.00002 2.07733 R54 2.89870 0.00000 -0.00002 -0.00002 -0.00004 2.89866 R55 2.06422 0.00000 0.00003 -0.00004 -0.00000 2.06422 R56 2.06792 0.00001 0.00001 -0.00001 -0.00000 2.06792 R57 2.06577 0.00002 -0.00004 0.00013 0.00009 2.06586 R58 2.05605 -0.00004 -0.00003 -0.00006 -0.00009 2.05596 R59 2.06901 0.00001 0.00003 -0.00003 -0.00000 2.06901 R60 2.06547 -0.00001 -0.00004 0.00004 0.00000 2.06548 R61 2.90165 0.00002 -0.00012 -0.00006 -0.00018 2.90147 R62 2.06234 0.00000 0.00001 -0.00000 0.00001 2.06236 R63 2.06696 -0.00002 -0.00005 0.00001 -0.00004 2.06692 R64 2.87743 0.00002 0.00016 0.00011 0.00027 2.87770 R65 2.06559 -0.00000 -0.00009 0.00008 -0.00001 2.06558 R66 2.06823 0.00001 0.00009 -0.00011 -0.00002 2.06820 R67 2.88723 0.00007 0.00028 0.00011 0.00039 2.88762 R68 2.07573 0.00001 0.00007 0.00003 0.00010 2.07583 R69 2.06930 0.00000 0.00007 0.00000 0.00007 2.06937 R70 2.06847 0.00001 -0.00002 0.00002 -0.00000 2.06847 R71 2.06658 0.00001 -0.00011 0.00014 0.00003 2.06661 R72 2.06844 -0.00000 -0.00001 -0.00002 -0.00003 2.06840 R73 2.07513 -0.00002 -0.00004 0.00000 -0.00003 2.07509 R74 2.06581 -0.00000 0.00000 0.00000 0.00000 2.06581 R75 2.06941 0.00002 0.00007 -0.00009 -0.00002 2.06939 R76 2.92654 0.00021 -0.00048 0.00056 0.00008 2.92662 R77 2.07299 0.00001 0.00011 -0.00011 -0.00000 2.07299 R78 2.90910 0.00011 0.00026 -0.00023 0.00002 2.90912 R79 2.06418 -0.00002 0.00001 -0.00004 -0.00003 2.06415 R80 2.89837 0.00054 0.00040 -0.00011 0.00030 2.89867 R81 2.08652 0.00001 0.00003 0.00003 0.00006 2.08658 R82 2.06718 -0.00000 -0.00001 -0.00002 -0.00003 2.06714 R83 2.67570 -0.00017 -0.00001 0.00012 0.00011 2.67581 R84 2.63690 0.00024 -0.00006 -0.00001 -0.00008 2.63682 R85 2.04038 -0.00001 -0.00000 0.00005 0.00004 2.04042 R86 2.05544 0.00001 0.00005 0.00004 0.00008 2.05552 A1 1.68317 0.00000 -0.00009 -0.00003 -0.00011 1.68306 A2 1.84419 -0.00121 -0.00014 0.00023 0.00009 1.84429 A3 1.80619 0.00027 -0.00056 0.00080 0.00024 1.80643 A4 1.90952 0.00031 -0.00014 -0.00008 -0.00022 1.90930 A5 1.83127 -0.00033 0.00118 -0.00112 0.00006 1.83134 A6 2.01755 0.00083 -0.00082 0.00109 0.00027 2.01782 A7 2.03473 -0.00005 0.00045 -0.00085 -0.00040 2.03432 A8 1.81135 -0.00109 0.00123 -0.00044 0.00079 1.81214 A9 1.81200 0.00106 -0.00063 -0.00037 -0.00100 1.81100 A10 1.91032 -0.00049 -0.00024 -0.00031 -0.00055 1.90977 A11 1.79127 0.00040 0.00036 -0.00087 -0.00051 1.79076 A12 2.03345 0.00004 -0.00054 0.00066 0.00012 2.03357 A13 2.07587 0.00005 -0.00002 0.00106 0.00104 2.07692 A14 1.76811 -0.00000 0.00040 0.00021 0.00060 1.76872 A15 1.76568 0.00003 0.00026 0.00003 0.00029 1.76598 A16 2.04289 -0.00002 -0.00067 -0.00015 -0.00082 2.04207 A17 1.81236 -0.00002 -0.00063 -0.00044 -0.00106 1.81130 A18 2.01702 0.00002 0.00044 0.00010 0.00054 2.01756 A19 2.01922 0.00000 0.00019 0.00021 0.00040 2.01963 A20 1.96955 0.00219 0.00004 0.00023 0.00027 1.96982 A21 2.23570 -0.00223 -0.00098 0.00108 0.00010 2.23580 A22 2.09497 -0.00116 -0.00151 0.00100 -0.00051 2.09446 A23 2.07995 -0.00001 -0.00082 0.00004 -0.00078 2.07917 A24 1.89435 -0.00009 -0.00055 -0.00004 -0.00060 1.89375 A25 1.89317 0.00003 -0.00026 -0.00011 -0.00038 1.89279 A26 1.92242 0.00001 0.00053 0.00026 0.00079 1.92322 A27 1.93198 0.00000 -0.00000 0.00013 0.00013 1.93211 A28 1.93544 -0.00014 -0.00015 0.00010 -0.00005 1.93539 A29 1.84286 -0.00002 0.00026 -0.00026 -0.00000 1.84286 A30 1.93285 0.00036 0.00021 0.00002 0.00026 1.93311 A31 2.13939 0.00008 0.00032 0.00001 0.00033 2.13972 A32 2.07135 -0.00005 -0.00011 -0.00005 -0.00015 2.07120 A33 2.07082 -0.00003 -0.00014 -0.00002 -0.00014 2.07068 A34 2.12965 0.00001 0.00013 -0.00014 -0.00000 2.12965 A35 2.07305 -0.00000 -0.00010 -0.00001 -0.00011 2.07294 A36 2.07599 -0.00001 -0.00006 -0.00001 -0.00008 2.07592 A37 2.05454 0.00002 -0.00028 -0.00012 -0.00036 2.05418 A38 2.13709 -0.00001 0.00046 0.00014 0.00064 2.13772 A39 2.09142 -0.00001 -0.00031 0.00011 -0.00016 2.09126 A40 2.21574 0.00133 0.00099 -0.00098 0.00001 2.21575 A41 2.21144 -0.00124 -0.00128 0.00115 -0.00013 2.21130 A42 1.85261 -0.00009 0.00003 0.00006 0.00008 1.85269 A43 1.82800 -0.00013 0.00007 -0.00002 0.00005 1.82805 A44 2.07549 -0.00002 -0.00001 0.00010 0.00010 2.07559 A45 1.94681 -0.00003 -0.00007 -0.00014 -0.00020 1.94660 A46 1.82013 0.00005 0.00020 -0.00013 0.00007 1.82020 A47 1.95974 -0.00017 0.00045 -0.00042 0.00004 1.95977 A48 1.91946 0.00012 -0.00050 0.00052 0.00002 1.91949 A49 1.92218 -0.00004 0.00039 0.00001 0.00040 1.92258 A50 1.91814 0.00003 0.00003 -0.00024 -0.00022 1.91793 A51 1.92180 0.00000 -0.00054 0.00024 -0.00029 1.92151 A52 1.97903 0.00005 0.00095 -0.00021 0.00074 1.97977 A53 1.91730 -0.00008 -0.00013 0.00025 0.00012 1.91741 A54 1.83818 0.00000 -0.00034 0.00019 -0.00015 1.83803 A55 1.96819 -0.00014 -0.00082 -0.00002 -0.00084 1.96736 A56 1.86242 0.00006 0.00014 0.00005 0.00019 1.86261 A57 1.89121 0.00013 0.00022 -0.00026 -0.00004 1.89117 A58 1.89839 0.00003 0.00014 0.00003 0.00017 1.89856 A59 1.91748 -0.00002 -0.00016 -0.00002 -0.00018 1.91729 A60 1.91279 0.00000 0.00001 0.00004 0.00006 1.91285 A61 1.90273 0.00001 0.00026 -0.00005 0.00021 1.90294 A62 1.92464 -0.00002 -0.00016 -0.00014 -0.00030 1.92434 A63 1.90777 -0.00000 -0.00008 0.00013 0.00005 1.90782 A64 1.94463 0.00014 0.00069 0.00035 0.00105 1.94568 A65 1.82791 0.00014 -0.00015 -0.00007 -0.00022 1.82769 A66 1.91147 -0.00024 -0.00028 -0.00022 -0.00050 1.91097 A67 1.93704 0.00023 -0.00032 -0.00033 -0.00066 1.93638 A68 1.94431 -0.00026 0.00017 0.00017 0.00033 1.94464 A69 1.89441 0.00002 -0.00015 0.00009 -0.00007 1.89434 A70 1.95812 -0.00002 -0.00006 0.00001 -0.00005 1.95807 A71 1.88802 0.00000 -0.00002 -0.00027 -0.00029 1.88774 A72 1.88151 0.00000 -0.00006 0.00031 0.00024 1.88175 A73 1.93014 0.00000 -0.00013 -0.00001 -0.00013 1.93001 A74 1.91352 0.00002 0.00028 0.00006 0.00034 1.91386 A75 1.89065 -0.00000 -0.00002 -0.00010 -0.00011 1.89054 A76 1.97065 0.00004 0.00025 -0.00002 0.00023 1.97088 A77 1.89658 0.00001 0.00022 -0.00002 0.00019 1.89678 A78 1.88691 -0.00003 -0.00043 0.00005 -0.00038 1.88653 A79 1.90736 -0.00004 0.00008 -0.00012 -0.00004 1.90732 A80 1.91654 -0.00000 -0.00013 0.00001 -0.00012 1.91642 A81 1.88373 0.00002 0.00001 0.00010 0.00011 1.88384 A82 1.87290 -0.00001 0.00145 -0.00210 -0.00065 1.87225 A83 1.91499 -0.00055 -0.00015 0.00012 -0.00003 1.91496 A84 1.89578 0.00056 -0.00092 0.00096 0.00004 1.89582 A85 1.95729 -0.00017 0.00080 -0.00043 0.00037 1.95766 A86 1.91893 0.00017 -0.00121 0.00113 -0.00008 1.91886 A87 1.90293 0.00002 -0.00002 0.00034 0.00033 1.90326 A88 1.93059 0.00004 0.00051 0.00012 0.00064 1.93123 A89 1.90664 -0.00000 0.00038 -0.00000 0.00038 1.90702 A90 1.91618 -0.00000 0.00010 0.00013 0.00022 1.91641 A91 1.87954 -0.00002 -0.00010 -0.00018 -0.00028 1.87926 A92 1.95437 -0.00002 -0.00051 0.00001 -0.00049 1.95388 A93 1.87484 -0.00000 -0.00040 -0.00009 -0.00049 1.87434 A94 1.94335 0.00004 0.00029 -0.00013 0.00016 1.94351 A95 1.92708 -0.00001 -0.00014 -0.00004 -0.00018 1.92690 A96 1.93926 0.00001 -0.00015 0.00021 0.00006 1.93932 A97 1.88931 -0.00002 -0.00024 0.00018 -0.00006 1.88924 A98 1.87859 -0.00002 0.00027 -0.00028 -0.00001 1.87858 A99 1.88413 0.00000 -0.00003 0.00006 0.00003 1.88415 A100 1.94905 -0.00003 0.00001 -0.00011 -0.00010 1.94895 A101 1.92852 0.00000 -0.00001 -0.00025 -0.00026 1.92826 A102 1.93645 -0.00000 -0.00010 0.00021 0.00011 1.93656 A103 1.87637 0.00001 0.00013 -0.00007 0.00006 1.87643 A104 1.89052 0.00001 0.00006 0.00007 0.00012 1.89064 A105 1.88043 0.00001 -0.00008 0.00016 0.00008 1.88050 A106 1.88440 -0.00097 -0.00075 0.00061 -0.00014 1.88426 A107 1.86611 -0.00012 -0.00066 0.00076 0.00011 1.86622 A108 1.92856 0.00025 0.00022 -0.00046 -0.00024 1.92831 A109 1.96925 0.00112 0.00098 -0.00144 -0.00046 1.96879 A110 1.89826 -0.00010 0.00018 0.00011 0.00029 1.89855 A111 1.91705 -0.00019 0.00000 0.00041 0.00041 1.91747 A112 1.93225 0.00006 0.00065 -0.00038 0.00026 1.93251 A113 1.84155 0.00003 0.00038 -0.00030 0.00009 1.84164 A114 1.88264 -0.00027 0.00024 -0.00030 -0.00006 1.88258 A115 1.96841 -0.00030 -0.00158 0.00166 0.00007 1.96848 A116 1.90273 0.00018 0.00032 -0.00068 -0.00036 1.90237 A117 1.93403 0.00029 0.00008 -0.00006 0.00001 1.93405 A118 2.01574 -0.00001 0.00034 -0.00045 -0.00011 2.01563 A119 1.97450 0.00013 -0.00008 0.00046 0.00038 1.97488 A120 1.95867 0.00001 0.00035 -0.00028 0.00006 1.95873 A121 1.76339 -0.00003 -0.00041 0.00065 0.00025 1.76364 A122 1.87249 0.00002 -0.00027 0.00000 -0.00027 1.87222 A123 1.86309 -0.00014 -0.00004 -0.00031 -0.00035 1.86274 A124 1.92496 0.00013 0.00010 -0.00013 -0.00003 1.92493 A125 1.88655 0.00016 0.00019 0.00005 0.00024 1.88679 A126 1.91592 -0.00007 0.00014 0.00002 0.00017 1.91609 A127 1.78639 -0.00034 0.00014 -0.00020 -0.00005 1.78634 A128 1.98928 0.00007 -0.00034 0.00017 -0.00017 1.98911 A129 1.95523 0.00005 -0.00022 0.00006 -0.00016 1.95507 A130 2.12278 0.00016 -0.00002 -0.00002 -0.00004 2.12274 A131 2.12475 -0.00008 0.00031 -0.00007 0.00024 2.12499 A132 2.03565 -0.00008 -0.00029 0.00009 -0.00020 2.03545 A133 2.13817 -0.00000 0.00005 -0.00005 0.00000 2.13817 A134 2.12804 0.00001 0.00024 0.00006 0.00030 2.12834 A135 2.01694 -0.00000 -0.00029 -0.00002 -0.00031 2.01663 A136 2.07453 0.00020 0.00021 -0.00028 -0.00007 2.07446 A137 2.14661 -0.00015 0.00004 0.00029 0.00034 2.14694 A138 2.06205 -0.00005 -0.00025 -0.00001 -0.00027 2.06178 A139 2.23735 0.00035 0.00024 -0.00036 -0.00012 2.23723 A140 1.84045 -0.00021 -0.00011 0.00006 -0.00005 1.84040 A141 2.20532 -0.00014 -0.00013 0.00030 0.00017 2.20549 A142 2.32297 -0.00036 -0.00035 0.00030 -0.00005 2.32291 A143 1.92812 0.00018 0.00003 -0.00007 -0.00004 1.92808 A144 2.03209 0.00018 0.00033 -0.00023 0.00009 2.03218 A145 1.97547 0.00026 -0.00002 -0.00002 -0.00004 1.97543 A146 2.11377 -0.00012 -0.00003 0.00002 -0.00001 2.11376 A147 2.19387 -0.00014 0.00005 -0.00000 0.00005 2.19392 A148 2.24456 0.00007 0.00014 -0.00002 0.00012 2.24468 A149 2.01917 -0.00004 -0.00005 0.00002 -0.00003 2.01914 A150 2.01945 -0.00003 -0.00009 0.00000 -0.00009 2.01936 D1 3.05511 0.00000 -0.00018 -0.00010 -0.00028 3.05483 D2 0.97369 -0.00001 -0.00048 -0.00005 -0.00053 0.97316 D3 -1.12274 0.00000 -0.00029 -0.00022 -0.00051 -1.12325 D4 -3.08800 -0.00111 0.00084 0.00143 0.00227 -3.08573 D5 1.27501 -0.00041 -0.00020 0.00227 0.00207 1.27708 D6 -0.90518 -0.00068 -0.00033 0.00285 0.00252 -0.90266 D7 -0.32862 0.00010 -0.01804 0.02142 0.00338 -0.32524 D8 1.57363 -0.00019 -0.01825 0.02196 0.00371 1.57734 D9 -2.44275 0.00008 -0.01725 0.02068 0.00343 -2.43932 D10 -0.90732 -0.00064 0.00016 -0.00252 -0.00235 -0.90967 D11 -2.83705 0.00071 0.00011 -0.00267 -0.00257 -2.83962 D12 1.18949 -0.00009 -0.00016 -0.00253 -0.00269 1.18681 D13 3.13771 0.00047 0.00183 -0.00283 -0.00100 3.13671 D14 1.27036 0.00004 0.00124 -0.00162 -0.00038 1.26998 D15 -0.96327 -0.00041 0.00180 -0.00248 -0.00068 -0.96395 D16 2.02360 -0.00191 0.00863 -0.01088 -0.00225 2.02135 D17 -2.37672 -0.00099 0.00846 -0.01170 -0.00325 -2.37996 D18 -0.07721 -0.00054 0.00835 -0.01055 -0.00220 -0.07941 D19 -0.83765 -0.00036 -0.00095 0.00122 0.00027 -0.83738 D20 -2.72003 0.00035 -0.00220 0.00210 -0.00010 -2.72012 D21 1.28928 -0.00011 -0.00178 0.00119 -0.00059 1.28869 D22 -3.12396 0.00000 0.00016 0.00152 0.00168 -3.12228 D23 -1.26089 -0.00001 -0.00033 0.00112 0.00080 -1.26009 D24 0.94963 -0.00000 -0.00030 0.00132 0.00103 0.95066 D25 -1.82744 0.00007 0.00611 0.00536 0.01148 -1.81596 D26 2.62953 0.00005 0.00589 0.00538 0.01127 2.64080 D27 0.39907 0.00005 0.00584 0.00539 0.01123 0.41030 D28 2.80400 -0.00002 -0.00076 0.00208 0.00132 2.80533 D29 -1.65113 -0.00002 -0.00043 0.00220 0.00177 -1.64936 D30 0.57797 -0.00001 -0.00023 0.00212 0.00190 0.57986 D31 -2.07056 0.00060 -0.00013 0.00171 0.00158 -2.06897 D32 2.11720 0.00017 -0.00002 0.00196 0.00195 2.11915 D33 0.08851 0.00019 0.00037 0.00200 0.00237 0.09088 D34 -2.87176 0.00043 0.01649 -0.01982 -0.00333 -2.87509 D35 -0.74102 -0.00010 0.01827 -0.02157 -0.00330 -0.74431 D36 1.33762 -0.00007 0.01761 -0.02051 -0.00290 1.33472 D37 -1.48213 -0.00014 -0.00416 0.00065 -0.00350 -1.48564 D38 2.86119 0.00011 -0.00447 0.00091 -0.00356 2.85763 D39 0.72387 -0.00001 -0.00442 0.00079 -0.00362 0.72025 D40 -1.29134 0.00007 0.00494 -0.00262 0.00232 -1.28902 D41 0.92858 -0.00014 0.00448 -0.00261 0.00187 0.93045 D42 2.96179 -0.00003 0.00449 -0.00269 0.00180 2.96359 D43 1.11864 -0.00000 -0.00036 -0.00004 -0.00040 1.11824 D44 3.13867 0.00005 -0.00071 0.00084 0.00013 3.13880 D45 -1.03503 -0.00003 -0.00056 0.00056 0.00000 -1.03503 D46 -2.32283 -0.00065 -0.00726 0.00950 0.00225 -2.32058 D47 -0.19932 0.00007 -0.00688 0.00856 0.00169 -0.19764 D48 1.88637 -0.00009 -0.00715 0.00926 0.00211 1.88848 D49 1.92372 -0.00053 0.00522 -0.00607 -0.00086 1.92287 D50 -0.21106 -0.00022 0.00653 -0.00767 -0.00114 -0.21220 D51 -2.27898 -0.00045 0.00612 -0.00730 -0.00118 -2.28016 D52 -1.39124 -0.00001 -0.00192 0.00057 -0.00135 -1.39259 D53 2.77289 0.00000 -0.00234 0.00075 -0.00159 2.77130 D54 0.73266 -0.00000 -0.00223 0.00061 -0.00161 0.73105 D55 1.81244 -0.00004 -0.00374 0.00167 -0.00207 1.81037 D56 -0.30662 -0.00003 -0.00415 0.00184 -0.00231 -0.30893 D57 -2.34685 -0.00004 -0.00404 0.00171 -0.00234 -2.34918 D58 0.01758 -0.00001 -0.00026 0.00071 0.00044 0.01802 D59 -3.12091 -0.00001 -0.00031 0.00075 0.00044 -3.12046 D60 3.09710 0.00002 0.00155 -0.00039 0.00116 3.09827 D61 -0.04138 0.00002 0.00151 -0.00035 0.00116 -0.04022 D62 1.44177 0.00001 0.00149 -0.00564 -0.00414 1.43763 D63 -2.70769 0.00001 0.00128 -0.00583 -0.00454 -2.71223 D64 -0.66675 0.00001 0.00122 -0.00592 -0.00470 -0.67145 D65 -1.59697 0.00002 0.00176 -0.00378 -0.00202 -1.59899 D66 0.53676 0.00001 0.00155 -0.00398 -0.00242 0.53433 D67 2.57769 0.00001 0.00149 -0.00407 -0.00258 2.57512 D68 0.04387 0.00002 0.00125 0.00135 0.00260 0.04647 D69 -3.08939 0.00003 0.00158 0.00159 0.00318 -3.08622 D70 3.08245 0.00002 0.00098 -0.00051 0.00047 3.08292 D71 -0.05082 0.00003 0.00131 -0.00026 0.00105 -0.04977 D72 0.02754 -0.00005 -0.00276 -0.00365 -0.00641 0.02113 D73 -3.11589 -0.00004 -0.00210 -0.00353 -0.00563 -3.12152 D74 -3.13214 0.00002 -0.00023 0.00507 0.00484 -3.12730 D75 0.00761 0.00003 0.00043 0.00519 0.00562 0.01323 D76 2.89424 0.00012 -0.00097 0.00316 0.00219 2.89643 D77 0.83586 0.00024 -0.00026 0.00267 0.00241 0.83827 D78 -1.29576 -0.00020 -0.00105 0.00303 0.00199 -1.29378 D79 -0.34835 0.00010 -0.00480 0.00640 0.00161 -0.34674 D80 -2.40673 0.00022 -0.00408 0.00591 0.00183 -2.40489 D81 1.74484 -0.00021 -0.00487 0.00627 0.00140 1.74624 D82 -0.08346 -0.00007 -0.00313 0.00227 -0.00086 -0.08433 D83 3.06998 -0.00010 -0.00317 0.00252 -0.00066 3.06932 D84 -3.14081 0.00001 0.00014 -0.00050 -0.00036 -3.14117 D85 0.01263 -0.00002 0.00010 -0.00026 -0.00016 0.01247 D86 -3.07365 -0.00007 0.00283 -0.00244 0.00039 -3.07325 D87 0.07986 -0.00006 0.00291 -0.00250 0.00042 0.08028 D88 -0.01603 0.00001 -0.00028 0.00018 -0.00009 -0.01612 D89 3.13748 0.00001 -0.00019 0.00013 -0.00007 3.13741 D90 -3.13899 -0.00002 -0.00097 0.00064 -0.00033 -3.13932 D91 -0.00333 -0.00001 -0.00026 -0.00014 -0.00040 -0.00374 D92 0.01197 -0.00000 0.00033 -0.00003 0.00030 0.01227 D93 3.14100 -0.00001 0.00024 0.00003 0.00028 3.14127 D94 3.13032 0.00001 0.00151 -0.00025 0.00126 3.13158 D95 -0.00952 0.00000 0.00088 -0.00036 0.00052 -0.00901 D96 0.00214 0.00003 0.00042 0.00006 0.00048 0.00262 D97 -3.13606 -0.00006 -0.00089 0.00001 -0.00088 -3.13693 D98 -3.13479 -0.00000 0.00046 0.00016 0.00061 -3.13418 D99 -0.00738 0.00004 0.00050 -0.00014 0.00036 -0.00702 D100 0.00620 -0.00005 -0.00109 0.00019 -0.00090 0.00530 D101 -3.13878 0.00004 0.00021 0.00024 0.00045 -3.13833 D102 -0.75282 0.00000 0.00666 -0.00841 -0.00176 -0.75457 D103 -2.94582 0.00018 0.00674 -0.00856 -0.00183 -2.94765 D104 1.26292 0.00007 0.00684 -0.00826 -0.00142 1.26149 D105 1.32802 -0.00009 0.00749 -0.00870 -0.00121 1.32680 D106 -0.86499 0.00009 0.00757 -0.00886 -0.00129 -0.86628 D107 -2.93944 -0.00003 0.00768 -0.00856 -0.00088 -2.94032 D108 -2.80874 -0.00012 0.00676 -0.00831 -0.00155 -2.81029 D109 1.28144 0.00006 0.00683 -0.00846 -0.00162 1.27981 D110 -0.79301 -0.00006 0.00694 -0.00816 -0.00122 -0.79423 D111 -2.92029 -0.00053 0.00101 -0.00128 -0.00027 -2.92056 D112 -0.89053 -0.00013 0.00106 -0.00136 -0.00030 -0.89083 D113 1.22258 -0.00013 0.00075 -0.00136 -0.00061 1.22197 D114 1.25677 -0.00034 0.00016 -0.00072 -0.00056 1.25621 D115 -2.99665 0.00005 0.00020 -0.00079 -0.00059 -2.99725 D116 -0.88355 0.00006 -0.00010 -0.00080 -0.00090 -0.88445 D117 -0.86345 -0.00035 0.00055 -0.00086 -0.00031 -0.86376 D118 1.16631 0.00005 0.00060 -0.00094 -0.00034 1.16596 D119 -3.00377 0.00006 0.00029 -0.00094 -0.00065 -3.00442 D120 -0.93019 0.00003 -0.00219 0.00206 -0.00012 -0.93031 D121 -3.02943 0.00004 -0.00197 0.00195 -0.00003 -3.02946 D122 1.16370 0.00004 -0.00175 0.00177 0.00002 1.16372 D123 1.08984 -0.00002 -0.00141 0.00165 0.00024 1.09008 D124 -1.00940 -0.00002 -0.00120 0.00153 0.00034 -1.00906 D125 -3.09946 -0.00002 -0.00097 0.00135 0.00038 -3.09908 D126 -3.07530 -0.00000 -0.00147 0.00151 0.00004 -3.07526 D127 1.10864 0.00000 -0.00126 0.00139 0.00013 1.10878 D128 -0.98141 0.00000 -0.00103 0.00121 0.00018 -0.98123 D129 0.99348 0.00009 0.00120 -0.00095 0.00025 0.99373 D130 3.08113 0.00009 0.00136 -0.00128 0.00009 3.08122 D131 -1.11751 0.00010 0.00119 -0.00111 0.00008 -1.11743 D132 -1.00069 -0.00006 0.00122 -0.00095 0.00027 -1.00042 D133 1.08696 -0.00006 0.00138 -0.00127 0.00011 1.08707 D134 -3.11168 -0.00005 0.00121 -0.00110 0.00011 -3.11157 D135 -3.12114 -0.00004 0.00106 -0.00096 0.00010 -3.12104 D136 -1.03349 -0.00004 0.00122 -0.00128 -0.00006 -1.03355 D137 1.05106 -0.00003 0.00105 -0.00111 -0.00006 1.05099 D138 -0.69029 0.00004 -0.00000 -0.00038 -0.00039 -0.69068 D139 2.44819 0.00003 0.00004 -0.00043 -0.00039 2.44780 D140 1.53568 -0.00007 0.00052 -0.00048 0.00004 1.53572 D141 -1.60903 -0.00007 0.00056 -0.00052 0.00004 -1.60899 D142 -2.68990 0.00001 0.00035 -0.00060 -0.00025 -2.69015 D143 0.44858 0.00000 0.00039 -0.00064 -0.00025 0.44833 D144 3.08753 0.00000 -0.00004 0.00019 0.00015 3.08768 D145 0.97792 0.00001 0.00011 0.00054 0.00064 0.97857 D146 -1.10572 0.00000 0.00003 0.00062 0.00065 -1.10507 D147 -1.10505 -0.00000 -0.00001 0.00016 0.00015 -1.10489 D148 3.06853 0.00000 0.00014 0.00051 0.00065 3.06918 D149 0.98489 -0.00000 0.00006 0.00059 0.00065 0.98555 D150 0.98951 -0.00001 -0.00004 0.00020 0.00016 0.98967 D151 -1.12009 -0.00000 0.00011 0.00055 0.00065 -1.11944 D152 3.07945 -0.00001 0.00003 0.00063 0.00066 3.08011 D153 -2.99717 0.00000 0.00128 0.00127 0.00254 -2.99463 D154 -0.93123 -0.00000 0.00170 0.00112 0.00282 -0.92841 D155 1.12049 -0.00001 0.00150 0.00108 0.00258 1.12306 D156 -0.88422 0.00001 0.00177 0.00114 0.00292 -0.88131 D157 1.18172 0.00001 0.00220 0.00099 0.00319 1.18492 D158 -3.04975 0.00001 0.00200 0.00095 0.00295 -3.04680 D159 1.17892 0.00001 0.00176 0.00120 0.00296 1.18187 D160 -3.03832 0.00001 0.00218 0.00105 0.00323 -3.03509 D161 -0.98661 0.00000 0.00198 0.00101 0.00299 -0.98362 D162 1.06853 -0.00094 -0.00680 0.00644 -0.00036 1.06817 D163 3.12738 -0.00105 -0.00691 0.00688 -0.00002 3.12736 D164 -0.99980 -0.00075 -0.00767 0.00745 -0.00022 -1.00002 D165 -1.03562 -0.00015 -0.00805 0.00793 -0.00012 -1.03574 D166 1.02323 -0.00027 -0.00816 0.00837 0.00022 1.02345 D167 -3.10395 0.00003 -0.00892 0.00894 0.00002 -3.10393 D168 3.12736 -0.00018 -0.00773 0.00699 -0.00074 3.12662 D169 -1.09698 -0.00029 -0.00783 0.00743 -0.00040 -1.09737 D170 1.05903 0.00000 -0.00860 0.00800 -0.00059 1.05843 D171 0.64157 -0.00002 -0.00484 -0.00098 -0.00581 0.63575 D172 -2.50830 -0.00002 -0.00517 -0.00122 -0.00639 -2.51469 D173 -1.44082 -0.00003 -0.00554 -0.00093 -0.00647 -1.44729 D174 1.69250 -0.00003 -0.00587 -0.00118 -0.00705 1.68545 D175 2.78503 -0.00000 -0.00470 -0.00071 -0.00541 2.77962 D176 -0.36484 -0.00001 -0.00503 -0.00096 -0.00599 -0.37082 D177 2.65833 0.00016 0.00405 -0.00502 -0.00098 2.65735 D178 0.52138 0.00003 0.00423 -0.00580 -0.00156 0.51982 D179 -1.42643 0.00019 0.00453 -0.00573 -0.00120 -1.42763 D180 -1.55578 -0.00046 0.00327 -0.00461 -0.00134 -1.55712 D181 2.59046 -0.00059 0.00346 -0.00539 -0.00192 2.58853 D182 0.64264 -0.00044 0.00376 -0.00531 -0.00156 0.64109 D183 0.56524 0.00004 0.00417 -0.00515 -0.00098 0.56426 D184 -1.57171 -0.00009 0.00436 -0.00593 -0.00157 -1.57328 D185 2.76366 0.00006 0.00466 -0.00586 -0.00120 2.76246 D186 -1.47246 0.00007 -0.00390 0.00371 -0.00019 -1.47265 D187 0.53167 0.00013 -0.00357 0.00362 0.00005 0.53172 D188 2.64649 0.00000 -0.00391 0.00365 -0.00026 2.64622 D189 2.69935 0.00015 -0.00403 0.00342 -0.00061 2.69874 D190 -1.57970 0.00021 -0.00370 0.00333 -0.00037 -1.58007 D191 0.53511 0.00009 -0.00405 0.00336 -0.00068 0.53443 D192 0.56079 -0.00008 -0.00336 0.00316 -0.00020 0.56059 D193 2.56493 -0.00002 -0.00303 0.00307 0.00003 2.56496 D194 -1.60344 -0.00015 -0.00338 0.00310 -0.00028 -1.60372 D195 -0.75562 -0.00003 -0.00022 0.00094 0.00072 -0.75489 D196 -2.78762 -0.00008 -0.00048 0.00116 0.00067 -2.78695 D197 1.35747 0.00002 -0.00005 0.00104 0.00099 1.35846 D198 1.40975 0.00001 -0.00011 0.00106 0.00095 1.41070 D199 -0.62226 -0.00005 -0.00037 0.00128 0.00091 -0.62135 D200 -2.76035 0.00006 0.00006 0.00116 0.00122 -2.75913 D201 -2.91844 -0.00003 -0.00059 0.00123 0.00064 -2.91779 D202 1.33274 -0.00008 -0.00084 0.00144 0.00060 1.33334 D203 -0.80535 0.00003 -0.00042 0.00133 0.00091 -0.80444 D204 0.00378 -0.00001 -0.00124 -0.00055 -0.00179 0.00199 D205 -3.13160 -0.00002 -0.00199 0.00027 -0.00171 -3.13331 D206 -3.13964 0.00000 -0.00058 -0.00043 -0.00101 -3.14065 D207 0.00817 -0.00001 -0.00133 0.00039 -0.00093 0.00724 D208 -0.00608 0.00001 0.00010 0.00025 0.00035 -0.00572 D209 3.13067 0.00002 0.00068 -0.00039 0.00029 3.13097 D210 -3.13611 -0.00002 0.00006 0.00050 0.00056 -3.13555 D211 0.00064 -0.00001 0.00064 -0.00014 0.00050 0.00114 Item Value Threshold Converged? Maximum Force 0.002233 0.002500 YES RMS Force 0.000301 0.001667 YES Maximum Displacement 0.042002 0.010000 NO RMS Displacement 0.008256 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H36N7O16P3S)] Deg. of freedom 246 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -12.085821 -1.809702 -1.982332 2 15 0 0.789463 4.210433 -0.596179 3 15 0 3.321060 3.159976 -0.899467 4 15 0 8.083353 -1.743791 0.082177 5 8 0 1.900291 3.106291 -0.056404 6 8 0 -0.448297 4.072423 0.364769 7 8 0 4.213215 2.040959 -0.211361 8 8 0 6.533168 -2.149992 0.186280 9 8 0 0.299193 3.596101 -1.991085 10 8 0 4.005942 4.504659 -0.400930 11 8 0 8.747886 -2.759970 1.135996 12 8 0 8.474365 -2.367630 -1.351662 13 8 0 -1.392933 0.654096 2.561659 14 8 0 4.510320 -3.660633 -0.798519 15 8 0 4.059061 -0.541974 0.934415 16 8 0 1.416398 5.556779 -0.646851 17 8 0 3.041841 2.987560 -2.351607 18 8 0 8.418179 -0.313561 0.273774 19 8 0 -3.510794 -0.654674 1.286280 20 8 0 -8.837958 -0.426508 1.299135 21 7 0 -4.905407 0.904374 2.146310 22 7 0 -8.228074 -1.234143 -0.737536 23 7 0 -2.281914 -3.066211 0.173845 24 7 0 2.171390 -1.874175 0.638299 25 7 0 0.055224 -1.235189 1.044250 26 7 0 -0.631918 -4.503077 -0.598776 27 7 0 1.727559 -4.031222 -0.443131 28 6 0 -2.136774 2.323704 0.868198 29 6 0 -2.488246 1.396163 2.090592 30 6 0 -10.535006 -0.887986 -1.586884 31 6 0 -0.783942 2.958102 1.248455 32 6 0 -9.509332 -1.871807 -1.009867 33 6 0 -6.115143 0.109499 1.955262 34 6 0 4.626860 0.876310 -0.968840 35 6 0 -6.629934 0.142054 0.509109 36 6 0 -2.000995 1.532184 -0.445233 37 6 0 -3.205852 3.421426 0.716234 38 6 0 3.638302 -1.866338 0.683847 39 6 0 5.118018 -0.162163 0.030806 40 6 0 4.282750 -2.298223 -0.656539 41 6 0 5.573386 -1.469403 -0.642728 42 6 0 -3.673480 0.454245 1.801718 43 6 0 -7.999712 -0.527838 0.409466 44 6 0 -0.980272 -3.340840 0.000978 45 6 0 1.360423 -2.885738 0.159712 46 6 0 0.054168 -2.467951 0.416901 47 6 0 1.326392 -0.922593 1.165303 48 6 0 0.662602 -4.772375 -0.781873 49 1 0 -12.814856 -0.732072 -2.341233 50 1 0 1.094182 3.396912 -2.542645 51 1 0 3.333308 5.230961 -0.436583 52 1 0 8.973480 -2.291665 1.957037 53 1 0 9.284592 -1.955858 -1.696101 54 1 0 -1.174695 -0.082856 1.942478 55 1 0 3.617199 -4.080979 -0.790743 56 1 0 -4.982902 1.803322 2.600135 57 1 0 -7.519478 -1.239845 -1.457308 58 1 0 -2.951806 -3.753929 -0.137477 59 1 0 -2.605933 -2.203574 0.606897 60 1 0 -2.767943 2.059874 2.921056 61 1 0 -10.742586 -0.113809 -0.844750 62 1 0 -10.143059 -0.421906 -2.496075 63 1 0 -0.826269 3.399152 2.247847 64 1 0 0.018845 2.224077 1.228025 65 1 0 -9.337342 -2.700181 -1.704820 66 1 0 -9.884123 -2.284327 -0.069644 67 1 0 -6.891181 0.488199 2.622645 68 1 0 -5.893817 -0.921233 2.246689 69 1 0 3.789136 0.508883 -1.567167 70 1 0 5.443354 1.166206 -1.637503 71 1 0 -6.745394 1.186479 0.188938 72 1 0 -5.896433 -0.325130 -0.156384 73 1 0 -3.309285 4.016358 1.633382 74 1 0 -1.294067 0.703179 -0.339762 75 1 0 -1.646615 2.184280 -1.248447 76 1 0 -2.963100 1.110459 -0.752715 77 1 0 -2.937987 4.106947 -0.092071 78 1 0 -4.181868 2.986989 0.475731 79 1 0 3.970177 -2.533400 1.488987 80 1 0 5.926253 0.270414 0.624740 81 1 0 3.653524 -1.893020 -1.468373 82 1 0 5.983376 -1.332155 -1.647543 83 1 0 1.713309 -0.019448 1.613044 84 1 0 0.882706 -5.717847 -1.272590 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0792092 0.0212026 0.0179460 808 basis functions, 1584 primitive gaussians, 808 cartesian basis functions 200 alpha electrons 200 beta electrons nuclear repulsion energy 7632.8422599529 Hartrees. NAtoms= 84 NActive= 84 NUniq= 84 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) (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) (A) (A) (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= 9.98D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -3831.30210213 A.U. after 10 cycles Convg = 0.3815D-08 -V/T = 2.0071 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001465747 RMS 0.000173848 Step number 102 out of a maximum of 457 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.05D-01 RLast= 3.56D-02 DXMaxT set to 8.85D-02 Eigenvalues --- 0.00002 0.00028 0.00122 0.00205 0.00244 Eigenvalues --- 0.00258 0.00268 0.00276 0.00299 0.00392 Eigenvalues --- 0.00447 0.00492 0.00624 0.00680 0.00771 Eigenvalues --- 0.00976 0.01081 0.01240 0.01330 0.01396 Eigenvalues --- 0.01645 0.01787 0.01906 0.02022 0.02118 Eigenvalues --- 0.02187 0.02231 0.02260 0.02393 0.02422 Eigenvalues --- 0.02537 0.02580 0.02665 0.02711 0.02825 Eigenvalues --- 0.02865 0.02987 0.03015 0.03216 0.03407 Eigenvalues --- 0.03510 0.03737 0.04047 0.04203 0.04330 Eigenvalues --- 0.04398 0.04504 0.04531 0.04629 0.04808 Eigenvalues --- 0.05018 0.05059 0.05195 0.05245 0.05319 Eigenvalues --- 0.05361 0.05393 0.05424 0.05442 0.05482 Eigenvalues --- 0.05509 0.05521 0.05565 0.05575 0.05642 Eigenvalues --- 0.05739 0.05773 0.05785 0.05959 0.06063 Eigenvalues --- 0.06091 0.06470 0.06760 0.06895 0.07477 Eigenvalues --- 0.07599 0.08616 0.09049 0.09129 0.09763 Eigenvalues --- 0.09786 0.09906 0.10136 0.10906 0.11617 Eigenvalues --- 0.11897 0.12269 0.12586 0.12938 0.12964 Eigenvalues --- 0.13223 0.13519 0.13691 0.13984 0.14014 Eigenvalues --- 0.14265 0.14362 0.14719 0.15112 0.15675 Eigenvalues --- 0.15713 0.15736 0.15869 0.15905 0.15954 Eigenvalues --- 0.15965 0.16000 0.16017 0.16018 0.16037 Eigenvalues --- 0.16053 0.16080 0.16113 0.16145 0.16238 Eigenvalues --- 0.16422 0.16628 0.16727 0.16882 0.17298 Eigenvalues --- 0.17541 0.17742 0.18298 0.18643 0.19151 Eigenvalues --- 0.20083 0.20165 0.20857 0.20995 0.21373 Eigenvalues --- 0.21620 0.21873 0.21931 0.22058 0.22083 Eigenvalues --- 0.22252 0.22484 0.22767 0.23241 0.23435 Eigenvalues --- 0.24044 0.24136 0.24397 0.24743 0.24881 Eigenvalues --- 0.25065 0.25138 0.25280 0.25463 0.25634 Eigenvalues --- 0.25984 0.26033 0.26286 0.26401 0.26664 Eigenvalues --- 0.26889 0.27039 0.27440 0.27588 0.27779 Eigenvalues --- 0.28047 0.28617 0.29460 0.30268 0.31185 Eigenvalues --- 0.33873 0.33939 0.34049 0.34148 0.34168 Eigenvalues --- 0.34193 0.34230 0.34273 0.34296 0.34338 Eigenvalues --- 0.34415 0.34440 0.34485 0.34494 0.34525 Eigenvalues --- 0.34568 0.34585 0.34627 0.34661 0.34702 Eigenvalues --- 0.34874 0.35166 0.35849 0.36157 0.36822 Eigenvalues --- 0.38398 0.38684 0.39341 0.40134 0.41396 Eigenvalues --- 0.41762 0.43240 0.43933 0.44251 0.44983 Eigenvalues --- 0.46770 0.47509 0.47703 0.48408 0.49597 Eigenvalues --- 0.50396 0.51030 0.51344 0.51642 0.52373 Eigenvalues --- 0.53105 0.53409 0.54222 0.55123 0.55720 Eigenvalues --- 0.57576 0.58411 0.60662 0.61123 0.61840 Eigenvalues --- 0.63577 0.64879 0.66359 0.68722 0.70163 Eigenvalues --- 0.70705 0.75681 0.76602 0.76953 0.78228 Eigenvalues --- 0.79663 0.86953 0.90445 0.91815 0.93462 Eigenvalues --- 0.94262 0.95479 0.98345 0.98940 1.00288 Eigenvalues --- 1.00534 1.01967 1.09953 1.13219 2.56016 Eigenvalues --- 24.025761000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.481 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.32358 -0.69842 0.29732 -0.43225 0.50977 Cosine: 0.837 > 0.500 Length: 0.666 GDIIS step was calculated using 5 of the last 50 vectors. Maximum step size ( 0.088) exceeded in Quadratic search. -- Step size scaled by 0.993 Iteration 1 RMS(Cart)= 0.00956922 RMS(Int)= 0.00006229 Iteration 2 RMS(Cart)= 0.00014804 RMS(Int)= 0.00000178 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000178 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.49010 -0.00001 0.00004 0.00003 0.00007 3.49017 R2 2.55049 0.00000 0.00006 -0.00009 -0.00003 2.55046 R3 3.13058 0.00021 0.00036 -0.00235 -0.00199 3.12859 R4 2.97265 -0.00030 -0.00012 -0.00012 -0.00023 2.97242 R5 3.02565 0.00016 -0.00009 0.00026 0.00017 3.02581 R6 2.80817 0.00001 -0.00009 0.00035 0.00026 2.80843 R7 3.12361 -0.00001 -0.00082 0.00143 0.00060 3.12421 R8 3.00082 -0.00016 -0.00009 0.00059 0.00050 3.00131 R9 3.00328 -0.00018 0.00042 -0.00055 -0.00013 3.00315 R10 2.81335 0.00004 0.00010 -0.00024 -0.00014 2.81320 R11 3.03471 -0.00002 0.00019 0.00005 0.00024 3.03495 R12 3.03815 0.00004 -0.00012 -0.00019 -0.00031 3.03784 R13 3.04590 -0.00001 -0.00023 -0.00017 -0.00040 3.04549 R14 2.79933 -0.00002 -0.00003 -0.00009 -0.00012 2.79921 R15 2.76137 0.00002 -0.00020 -0.00031 -0.00051 2.76086 R16 2.73931 -0.00031 0.00013 0.00055 0.00069 2.74000 R17 2.71992 -0.00006 0.00009 -0.00020 -0.00011 2.71981 R18 1.86682 -0.00004 -0.00005 -0.00066 -0.00071 1.86611 R19 1.87190 0.00009 -0.00003 0.00067 0.00065 1.87255 R20 1.83635 -0.00002 0.00001 0.00000 0.00001 1.83637 R21 1.83670 -0.00002 0.00002 -0.00003 -0.00001 1.83669 R22 2.65389 -0.00002 0.00000 -0.00032 -0.00032 2.65357 R23 1.86511 -0.00010 -0.00007 -0.00028 -0.00035 1.86476 R24 2.62400 0.00002 0.00001 0.00038 0.00039 2.62439 R25 1.86539 -0.00001 -0.00003 0.00021 0.00018 1.86557 R26 2.66831 -0.00029 0.00001 -0.00026 -0.00025 2.66805 R27 2.72681 -0.00013 0.00010 0.00042 0.00052 2.72733 R28 2.33122 -0.00002 -0.00007 -0.00024 -0.00031 2.33091 R29 2.31785 0.00001 -0.00001 0.00012 0.00011 2.31796 R30 2.75912 -0.00002 0.00000 0.00027 0.00028 2.75940 R31 2.56265 0.00009 0.00007 0.00037 0.00044 2.56309 R32 1.90860 -0.00001 0.00001 -0.00008 -0.00007 1.90852 R33 2.75304 -0.00001 0.00004 0.00012 0.00016 2.75320 R34 2.58183 -0.00002 0.00002 0.00003 0.00005 2.58188 R35 1.90873 -0.00001 0.00003 0.00004 0.00007 1.90880 R36 2.53504 0.00016 0.00004 0.00054 0.00058 2.53561 R37 1.90725 -0.00001 -0.00000 -0.00000 -0.00000 1.90724 R38 1.92406 -0.00009 -0.00001 -0.00045 -0.00046 1.92359 R39 2.77344 0.00011 -0.00022 0.00077 0.00055 2.77399 R40 2.61163 0.00002 -0.00000 -0.00025 -0.00025 2.61138 R41 2.60293 0.00006 0.00002 0.00005 0.00007 2.60300 R42 2.61389 -0.00007 0.00008 -0.00009 -0.00001 2.61387 R43 2.48428 -0.00007 -0.00002 0.00007 0.00005 2.48433 R44 2.55767 -0.00005 -0.00001 -0.00023 -0.00025 2.55742 R45 2.52250 0.00007 0.00001 0.00009 0.00010 2.52260 R46 2.54261 0.00001 -0.00003 0.00004 0.00000 2.54261 R47 2.53406 0.00002 0.00002 -0.00014 -0.00012 2.53394 R48 2.97481 -0.00005 -0.00002 -0.00039 -0.00041 2.97440 R49 2.91362 0.00001 0.00001 0.00001 0.00002 2.91364 R50 2.90922 0.00002 0.00013 -0.00015 -0.00002 2.90920 R51 2.90982 -0.00001 0.00002 -0.00020 -0.00018 2.90964 R52 2.91253 -0.00004 0.00013 -0.00036 -0.00023 2.91230 R53 2.07733 -0.00002 -0.00006 0.00009 0.00004 2.07737 R54 2.89866 0.00000 -0.00001 0.00002 0.00001 2.89867 R55 2.06422 -0.00000 -0.00001 -0.00007 -0.00008 2.06414 R56 2.06792 0.00000 0.00000 -0.00001 -0.00001 2.06791 R57 2.06586 0.00000 0.00003 0.00003 0.00006 2.06592 R58 2.05596 -0.00000 -0.00001 0.00008 0.00007 2.05603 R59 2.06901 0.00001 0.00000 -0.00004 -0.00004 2.06897 R60 2.06548 -0.00001 -0.00002 0.00006 0.00004 2.06552 R61 2.90147 0.00002 0.00007 -0.00016 -0.00010 2.90137 R62 2.06236 -0.00000 0.00001 -0.00002 -0.00001 2.06234 R63 2.06692 -0.00001 -0.00009 0.00003 -0.00006 2.06686 R64 2.87770 0.00001 0.00020 -0.00031 -0.00011 2.87759 R65 2.06558 -0.00000 -0.00002 -0.00010 -0.00011 2.06547 R66 2.06820 0.00001 -0.00003 -0.00001 -0.00004 2.06817 R67 2.88762 -0.00001 0.00001 -0.00010 -0.00009 2.88753 R68 2.07583 -0.00000 -0.00000 -0.00006 -0.00006 2.07577 R69 2.06937 -0.00000 0.00005 -0.00003 0.00003 2.06940 R70 2.06847 0.00001 0.00004 -0.00009 -0.00005 2.06842 R71 2.06661 0.00001 0.00001 0.00003 0.00004 2.06665 R72 2.06840 0.00000 -0.00003 0.00004 0.00001 2.06842 R73 2.07509 -0.00001 -0.00002 0.00007 0.00004 2.07513 R74 2.06581 -0.00000 0.00000 -0.00001 -0.00001 2.06581 R75 2.06939 0.00001 0.00001 -0.00004 -0.00004 2.06935 R76 2.92662 0.00013 -0.00032 0.00058 0.00026 2.92688 R77 2.07299 -0.00000 0.00003 -0.00014 -0.00011 2.07288 R78 2.90912 0.00005 0.00009 0.00009 0.00019 2.90931 R79 2.06415 -0.00000 -0.00002 -0.00010 -0.00012 2.06403 R80 2.89867 0.00022 0.00012 -0.00058 -0.00046 2.89820 R81 2.08658 0.00000 -0.00002 0.00001 -0.00001 2.08657 R82 2.06714 0.00000 0.00003 -0.00002 0.00001 2.06715 R83 2.67581 -0.00010 -0.00004 -0.00012 -0.00016 2.67565 R84 2.63682 0.00014 0.00006 0.00006 0.00013 2.63695 R85 2.04042 -0.00003 0.00001 -0.00011 -0.00010 2.04032 R86 2.05552 -0.00001 -0.00000 -0.00005 -0.00005 2.05547 A1 1.68306 0.00001 0.00002 0.00004 0.00006 1.68312 A2 1.84429 -0.00076 -0.00014 0.00038 0.00023 1.84452 A3 1.80643 0.00020 -0.00085 0.00164 0.00080 1.80722 A4 1.90930 0.00022 0.00047 -0.00052 -0.00005 1.90925 A5 1.83134 -0.00020 0.00063 -0.00223 -0.00160 1.82974 A6 2.01782 0.00043 -0.00067 0.00166 0.00098 2.01880 A7 2.03432 0.00001 0.00048 -0.00081 -0.00033 2.03400 A8 1.81214 -0.00064 0.00084 0.00062 0.00146 1.81360 A9 1.81100 0.00075 0.00011 0.00017 0.00028 1.81128 A10 1.90977 -0.00027 -0.00046 -0.00057 -0.00103 1.90874 A11 1.79076 0.00021 -0.00024 0.00070 0.00045 1.79121 A12 2.03357 0.00000 -0.00003 -0.00094 -0.00098 2.03259 A13 2.07692 -0.00003 -0.00006 0.00023 0.00017 2.07708 A14 1.76872 -0.00002 0.00055 0.00052 0.00107 1.76979 A15 1.76598 0.00003 0.00025 0.00042 0.00067 1.76665 A16 2.04207 -0.00001 -0.00060 -0.00076 -0.00137 2.04070 A17 1.81130 -0.00000 -0.00105 -0.00160 -0.00265 1.80865 A18 2.01756 0.00001 0.00045 0.00063 0.00109 2.01864 A19 2.01963 -0.00001 0.00034 0.00066 0.00100 2.02063 A20 1.96982 0.00147 0.00062 -0.00064 -0.00002 1.96980 A21 2.23580 -0.00127 -0.00050 0.00139 0.00089 2.23670 A22 2.09446 -0.00079 -0.00101 -0.00218 -0.00320 2.09126 A23 2.07917 0.00005 -0.00014 0.00138 0.00124 2.08041 A24 1.89375 -0.00003 -0.00043 0.00026 -0.00017 1.89358 A25 1.89279 0.00006 -0.00004 -0.00108 -0.00111 1.89168 A26 1.92322 -0.00001 0.00070 0.00099 0.00169 1.92491 A27 1.93211 -0.00000 0.00007 0.00037 0.00044 1.93255 A28 1.93539 -0.00003 0.00021 -0.00006 0.00015 1.93554 A29 1.84286 -0.00001 0.00013 -0.00038 -0.00025 1.84261 A30 1.93311 0.00017 -0.00012 0.00020 0.00009 1.93320 A31 2.13972 0.00004 -0.00011 0.00031 0.00020 2.13993 A32 2.07120 -0.00003 0.00002 -0.00021 -0.00019 2.07101 A33 2.07068 -0.00001 -0.00001 -0.00017 -0.00018 2.07049 A34 2.12965 0.00000 -0.00008 -0.00024 -0.00033 2.12931 A35 2.07294 0.00000 -0.00011 -0.00015 -0.00027 2.07267 A36 2.07592 -0.00000 -0.00002 -0.00011 -0.00014 2.07578 A37 2.05418 0.00005 -0.00000 0.00026 0.00027 2.05445 A38 2.13772 -0.00005 0.00014 -0.00076 -0.00061 2.13712 A39 2.09126 0.00000 -0.00019 0.00047 0.00030 2.09156 A40 2.21575 0.00058 0.00076 -0.00138 -0.00062 2.21513 A41 2.21130 -0.00051 -0.00088 0.00130 0.00042 2.21172 A42 1.85269 -0.00007 -0.00002 -0.00002 -0.00003 1.85266 A43 1.82805 -0.00012 -0.00011 -0.00008 -0.00019 1.82786 A44 2.07559 -0.00001 -0.00001 0.00004 0.00003 2.07562 A45 1.94660 0.00000 0.00001 0.00009 0.00009 1.94669 A46 1.82020 0.00002 0.00040 0.00033 0.00073 1.82094 A47 1.95977 -0.00009 0.00030 -0.00088 -0.00058 1.95919 A48 1.91949 0.00008 -0.00027 0.00060 0.00032 1.91981 A49 1.92258 -0.00003 -0.00026 -0.00062 -0.00088 1.92170 A50 1.91793 0.00002 0.00000 0.00008 0.00008 1.91801 A51 1.92151 0.00001 -0.00015 0.00049 0.00034 1.92185 A52 1.97977 -0.00011 0.00041 -0.00163 -0.00122 1.97855 A53 1.91741 -0.00001 -0.00018 0.00014 -0.00004 1.91737 A54 1.83803 0.00004 -0.00026 0.00063 0.00037 1.83840 A55 1.96736 0.00003 -0.00026 0.00072 0.00047 1.96782 A56 1.86261 0.00003 0.00008 0.00020 0.00028 1.86289 A57 1.89117 0.00003 0.00020 0.00001 0.00021 1.89138 A58 1.89856 0.00000 0.00007 -0.00039 -0.00032 1.89824 A59 1.91729 -0.00000 -0.00008 0.00007 -0.00001 1.91729 A60 1.91285 0.00000 0.00003 -0.00009 -0.00006 1.91278 A61 1.90294 -0.00000 -0.00006 0.00006 -0.00000 1.90293 A62 1.92434 0.00001 0.00004 0.00009 0.00013 1.92447 A63 1.90782 -0.00000 0.00000 0.00027 0.00027 1.90809 A64 1.94568 -0.00020 0.00004 -0.00277 -0.00273 1.94295 A65 1.82769 0.00016 0.00025 0.00098 0.00123 1.82892 A66 1.91097 -0.00003 0.00003 0.00040 0.00043 1.91140 A67 1.93638 0.00021 0.00020 0.00066 0.00086 1.93724 A68 1.94464 -0.00012 -0.00024 -0.00028 -0.00052 1.94412 A69 1.89434 -0.00001 -0.00026 0.00118 0.00091 1.89526 A70 1.95807 -0.00001 0.00005 0.00058 0.00063 1.95869 A71 1.88774 0.00000 -0.00005 -0.00061 -0.00066 1.88708 A72 1.88175 0.00000 0.00000 0.00039 0.00039 1.88214 A73 1.93001 0.00001 0.00010 -0.00012 -0.00002 1.92999 A74 1.91386 -0.00000 -0.00007 -0.00018 -0.00025 1.91362 A75 1.89054 -0.00000 -0.00004 -0.00008 -0.00012 1.89042 A76 1.97088 0.00000 -0.00019 -0.00021 -0.00040 1.97049 A77 1.89678 -0.00000 0.00019 -0.00026 -0.00007 1.89671 A78 1.88653 0.00000 -0.00020 0.00044 0.00024 1.88677 A79 1.90732 -0.00000 0.00013 0.00028 0.00041 1.90773 A80 1.91642 0.00000 -0.00005 0.00000 -0.00004 1.91638 A81 1.88384 0.00000 0.00012 -0.00026 -0.00013 1.88371 A82 1.87225 0.00023 0.00048 -0.00047 0.00001 1.87227 A83 1.91496 -0.00035 -0.00012 0.00034 0.00022 1.91518 A84 1.89582 0.00022 -0.00037 0.00050 0.00013 1.89594 A85 1.95766 -0.00016 -0.00006 -0.00054 -0.00060 1.95706 A86 1.91886 0.00003 -0.00003 0.00023 0.00020 1.91906 A87 1.90326 0.00003 0.00009 -0.00003 0.00006 1.90332 A88 1.93123 -0.00002 -0.00001 0.00009 0.00009 1.93131 A89 1.90702 -0.00000 0.00008 -0.00008 -0.00000 1.90702 A90 1.91641 0.00000 -0.00008 -0.00021 -0.00029 1.91612 A91 1.87926 0.00001 0.00022 0.00025 0.00047 1.87972 A92 1.95388 0.00001 -0.00017 -0.00021 -0.00039 1.95349 A93 1.87434 0.00000 -0.00003 0.00018 0.00015 1.87449 A94 1.94351 0.00003 0.00019 -0.00002 0.00017 1.94369 A95 1.92690 -0.00000 -0.00010 0.00034 0.00023 1.92713 A96 1.93932 0.00001 0.00015 -0.00005 0.00010 1.93942 A97 1.88924 -0.00002 -0.00034 0.00024 -0.00010 1.88914 A98 1.87858 -0.00002 0.00012 -0.00044 -0.00032 1.87826 A99 1.88415 -0.00000 -0.00002 -0.00009 -0.00011 1.88405 A100 1.94895 -0.00001 -0.00018 -0.00014 -0.00033 1.94862 A101 1.92826 0.00002 0.00003 0.00022 0.00026 1.92851 A102 1.93656 -0.00000 0.00012 0.00006 0.00018 1.93674 A103 1.87643 -0.00000 0.00010 -0.00018 -0.00008 1.87635 A104 1.89064 0.00000 -0.00002 -0.00028 -0.00030 1.89034 A105 1.88050 -0.00000 -0.00005 0.00033 0.00028 1.88078 A106 1.88426 -0.00044 -0.00049 0.00098 0.00048 1.88474 A107 1.86622 -0.00008 -0.00034 0.00097 0.00064 1.86687 A108 1.92831 0.00013 0.00011 -0.00038 -0.00027 1.92804 A109 1.96879 0.00059 0.00055 -0.00077 -0.00022 1.96857 A110 1.89855 -0.00009 0.00010 -0.00059 -0.00049 1.89806 A111 1.91747 -0.00010 0.00005 -0.00018 -0.00013 1.91733 A112 1.93251 0.00013 -0.00029 0.00119 0.00090 1.93341 A113 1.84164 0.00000 0.00035 -0.00150 -0.00115 1.84049 A114 1.88258 -0.00016 0.00003 -0.00048 -0.00046 1.88213 A115 1.96848 -0.00024 -0.00043 0.00076 0.00033 1.96881 A116 1.90237 0.00010 0.00032 -0.00013 0.00019 1.90256 A117 1.93405 0.00018 0.00004 0.00010 0.00013 1.93418 A118 2.01563 -0.00001 0.00013 -0.00049 -0.00037 2.01526 A119 1.97488 0.00003 0.00001 0.00002 0.00003 1.97491 A120 1.95873 0.00000 0.00015 -0.00050 -0.00034 1.95839 A121 1.76364 -0.00000 -0.00026 0.00030 0.00005 1.76369 A122 1.87222 0.00002 -0.00011 0.00060 0.00050 1.87271 A123 1.86274 -0.00005 0.00002 0.00022 0.00024 1.86298 A124 1.92493 0.00006 0.00027 -0.00071 -0.00044 1.92450 A125 1.88679 0.00006 0.00011 -0.00045 -0.00034 1.88645 A126 1.91609 -0.00003 -0.00011 -0.00009 -0.00020 1.91589 A127 1.78634 -0.00015 0.00006 -0.00002 0.00004 1.78639 A128 1.98911 0.00002 -0.00011 0.00062 0.00050 1.98961 A129 1.95507 0.00003 -0.00018 0.00059 0.00041 1.95547 A130 2.12274 0.00011 0.00021 0.00018 0.00038 2.12312 A131 2.12499 -0.00008 -0.00005 -0.00047 -0.00052 2.12447 A132 2.03545 -0.00003 -0.00016 0.00030 0.00014 2.03559 A133 2.13817 -0.00000 -0.00001 -0.00029 -0.00030 2.13788 A134 2.12834 -0.00001 0.00007 0.00022 0.00028 2.12863 A135 2.01663 0.00002 -0.00006 0.00008 0.00002 2.01665 A136 2.07446 0.00007 -0.00013 0.00019 0.00006 2.07452 A137 2.14694 -0.00009 0.00011 -0.00038 -0.00027 2.14668 A138 2.06178 0.00002 0.00002 0.00019 0.00020 2.06199 A139 2.23723 0.00015 0.00006 -0.00008 -0.00002 2.23721 A140 1.84040 -0.00008 -0.00004 0.00004 0.00000 1.84040 A141 2.20549 -0.00007 -0.00002 0.00003 0.00002 2.20551 A142 2.32291 -0.00016 -0.00007 0.00017 0.00010 2.32302 A143 1.92808 0.00012 0.00007 0.00002 0.00009 1.92817 A144 2.03218 0.00004 0.00000 -0.00019 -0.00019 2.03199 A145 1.97543 0.00015 0.00011 0.00002 0.00013 1.97556 A146 2.11376 -0.00007 -0.00019 0.00036 0.00017 2.11394 A147 2.19392 -0.00009 0.00008 -0.00037 -0.00029 2.19362 A148 2.24468 0.00001 0.00000 -0.00016 -0.00016 2.24452 A149 2.01914 -0.00001 -0.00001 0.00008 0.00007 2.01921 A150 2.01936 -0.00000 0.00000 0.00009 0.00009 2.01946 D1 3.05483 -0.00001 -0.00226 -0.00585 -0.00811 3.04672 D2 0.97316 -0.00001 -0.00218 -0.00572 -0.00790 0.96526 D3 -1.12325 0.00000 -0.00215 -0.00604 -0.00819 -1.13144 D4 -3.08573 -0.00060 0.00205 0.00148 0.00353 -3.08220 D5 1.27708 -0.00018 0.00174 0.00316 0.00490 1.28198 D6 -0.90266 -0.00043 0.00142 0.00342 0.00484 -0.89781 D7 -0.32524 0.00004 -0.00833 0.02670 0.01837 -0.30687 D8 1.57734 -0.00011 -0.00907 0.02779 0.01872 1.59605 D9 -2.43932 0.00004 -0.00840 0.02605 0.01765 -2.42166 D10 -0.90967 -0.00042 -0.00011 -0.00375 -0.00385 -0.91353 D11 -2.83962 0.00042 0.00015 -0.00398 -0.00384 -2.84346 D12 1.18681 0.00001 0.00015 -0.00368 -0.00353 1.18328 D13 3.13671 0.00028 0.00127 -0.00116 0.00012 3.13683 D14 1.26998 0.00002 0.00122 -0.00217 -0.00095 1.26903 D15 -0.96395 -0.00026 0.00149 -0.00222 -0.00073 -0.96468 D16 2.02135 -0.00113 0.00514 -0.01405 -0.00891 2.01245 D17 -2.37996 -0.00046 0.00545 -0.01344 -0.00799 -2.38796 D18 -0.07941 -0.00032 0.00513 -0.01323 -0.00810 -0.08751 D19 -0.83738 -0.00026 -0.00608 0.00450 -0.00158 -0.83897 D20 -2.72012 0.00013 -0.00694 0.00355 -0.00340 -2.72352 D21 1.28869 -0.00004 -0.00663 0.00403 -0.00260 1.28609 D22 -3.12228 -0.00003 -0.00069 0.00424 0.00355 -3.11873 D23 -1.26009 -0.00002 -0.00158 0.00281 0.00122 -1.25887 D24 0.95066 -0.00002 -0.00133 0.00350 0.00218 0.95284 D25 -1.81596 0.00005 0.01140 0.02179 0.03319 -1.78277 D26 2.64080 0.00003 0.01126 0.02162 0.03287 2.67368 D27 0.41030 0.00004 0.01134 0.02161 0.03295 0.44325 D28 2.80533 -0.00002 -0.00001 0.00512 0.00512 2.81044 D29 -1.64936 -0.00003 0.00037 0.00537 0.00574 -1.64361 D30 0.57986 -0.00002 0.00036 0.00536 0.00572 0.58558 D31 -2.06897 0.00035 -0.00272 -0.00276 -0.00548 -2.07445 D32 2.11915 0.00010 -0.00313 -0.00267 -0.00580 2.11335 D33 0.09088 0.00004 -0.00297 -0.00473 -0.00771 0.08317 D34 -2.87509 0.00020 0.00911 -0.01817 -0.00906 -2.88415 D35 -0.74431 -0.00005 0.00926 -0.01891 -0.00965 -0.75396 D36 1.33472 -0.00009 0.00908 -0.01845 -0.00937 1.32534 D37 -1.48564 -0.00004 0.00078 -0.00086 -0.00008 -1.48572 D38 2.85763 0.00007 0.00052 -0.00026 0.00026 2.85789 D39 0.72025 0.00001 0.00075 -0.00064 0.00011 0.72035 D40 -1.28902 -0.00001 0.00277 -0.00723 -0.00446 -1.29348 D41 0.93045 -0.00006 0.00260 -0.00742 -0.00482 0.92563 D42 2.96359 -0.00001 0.00261 -0.00701 -0.00439 2.95920 D43 1.11824 0.00000 0.00091 -0.00142 -0.00051 1.11773 D44 3.13880 0.00002 0.00067 -0.00135 -0.00068 3.13812 D45 -1.03503 -0.00002 0.00082 -0.00143 -0.00060 -1.03563 D46 -2.32058 -0.00036 -0.00497 0.01158 0.00661 -2.31397 D47 -0.19764 0.00005 -0.00478 0.01177 0.00699 -0.19065 D48 1.88848 -0.00006 -0.00486 0.01192 0.00706 1.89554 D49 1.92287 -0.00034 0.00400 -0.01085 -0.00684 1.91602 D50 -0.21220 -0.00011 0.00448 -0.01151 -0.00703 -0.21923 D51 -2.28016 -0.00024 0.00424 -0.01061 -0.00637 -2.28652 D52 -1.39259 0.00000 -0.00411 0.00270 -0.00141 -1.39400 D53 2.77130 0.00001 -0.00429 0.00267 -0.00162 2.76968 D54 0.73105 0.00001 -0.00443 0.00288 -0.00156 0.72949 D55 1.81037 -0.00003 -0.00235 0.00412 0.00178 1.81214 D56 -0.30893 -0.00003 -0.00252 0.00409 0.00157 -0.30736 D57 -2.34918 -0.00003 -0.00267 0.00430 0.00163 -2.34755 D58 0.01802 -0.00002 0.00077 -0.00054 0.00023 0.01825 D59 -3.12046 -0.00002 0.00054 -0.00029 0.00024 -3.12022 D60 3.09827 0.00001 -0.00099 -0.00196 -0.00295 3.09531 D61 -0.04022 0.00002 -0.00123 -0.00172 -0.00294 -0.04316 D62 1.43763 0.00002 -0.00173 -0.00746 -0.00919 1.42844 D63 -2.71223 0.00003 -0.00161 -0.00765 -0.00926 -2.72149 D64 -0.67145 0.00003 -0.00168 -0.00785 -0.00953 -0.68098 D65 -1.59899 0.00001 0.00063 -0.00186 -0.00124 -1.60023 D66 0.53433 0.00001 0.00075 -0.00205 -0.00131 0.53303 D67 2.57512 0.00001 0.00068 -0.00226 -0.00158 2.57354 D68 0.04647 -0.00001 0.00069 0.00148 0.00217 0.04864 D69 -3.08622 -0.00001 0.00055 0.00065 0.00120 -3.08502 D70 3.08292 0.00001 -0.00167 -0.00413 -0.00580 3.07712 D71 -0.04977 0.00000 -0.00181 -0.00496 -0.00677 -0.05654 D72 0.02113 -0.00002 -0.00080 0.00373 0.00293 0.02406 D73 -3.12152 -0.00001 -0.00091 0.00409 0.00318 -3.11834 D74 -3.12730 0.00001 -0.00137 -0.00048 -0.00186 -3.12916 D75 0.01323 0.00002 -0.00148 -0.00013 -0.00161 0.01162 D76 2.89643 0.00007 -0.00167 0.00937 0.00770 2.90413 D77 0.83827 0.00011 -0.00127 0.00799 0.00672 0.84499 D78 -1.29378 -0.00009 -0.00176 0.00914 0.00738 -1.28640 D79 -0.34674 0.00005 -0.00369 0.00795 0.00426 -0.34248 D80 -2.40489 0.00009 -0.00329 0.00657 0.00328 -2.40162 D81 1.74624 -0.00010 -0.00379 0.00772 0.00394 1.75018 D82 -0.08433 -0.00004 -0.00184 -0.00024 -0.00208 -0.08640 D83 3.06932 -0.00006 -0.00220 -0.00012 -0.00231 3.06701 D84 -3.14117 0.00000 -0.00009 0.00086 0.00076 -3.14041 D85 0.01247 -0.00001 -0.00046 0.00098 0.00052 0.01300 D86 -3.07325 -0.00001 0.00182 0.00070 0.00252 -3.07073 D87 0.08028 -0.00002 0.00210 0.00011 0.00221 0.08249 D88 -0.01612 0.00002 0.00019 -0.00057 -0.00038 -0.01650 D89 3.13741 0.00000 0.00047 -0.00116 -0.00069 3.13672 D90 -3.13932 -0.00000 -0.00092 0.00066 -0.00026 -3.13958 D91 -0.00374 0.00001 -0.00046 0.00076 0.00030 -0.00344 D92 0.01227 -0.00001 0.00016 -0.00012 0.00005 0.01232 D93 3.14127 0.00000 -0.00014 0.00051 0.00038 -3.14153 D94 3.13158 0.00001 0.00065 -0.00104 -0.00039 3.13120 D95 -0.00901 0.00000 0.00076 -0.00137 -0.00062 -0.00962 D96 0.00262 0.00000 -0.00003 0.00032 0.00029 0.00291 D97 -3.13693 -0.00001 -0.00001 -0.00014 -0.00014 -3.13708 D98 -3.13418 -0.00001 -0.00036 0.00004 -0.00032 -3.13450 D99 -0.00702 0.00001 0.00008 -0.00011 -0.00003 -0.00705 D100 0.00530 -0.00001 -0.00039 0.00044 0.00005 0.00535 D101 -3.13833 -0.00000 -0.00042 0.00090 0.00048 -3.13785 D102 -0.75457 -0.00000 0.00376 -0.00942 -0.00566 -0.76023 D103 -2.94765 0.00008 0.00387 -0.00886 -0.00499 -2.95264 D104 1.26149 0.00001 0.00372 -0.00941 -0.00569 1.25580 D105 1.32680 -0.00007 0.00385 -0.01042 -0.00657 1.32023 D106 -0.86628 0.00001 0.00396 -0.00986 -0.00590 -0.87218 D107 -2.94032 -0.00006 0.00381 -0.01042 -0.00661 -2.94693 D108 -2.81029 -0.00007 0.00367 -0.00998 -0.00631 -2.81660 D109 1.27981 0.00001 0.00378 -0.00942 -0.00563 1.27418 D110 -0.79423 -0.00006 0.00363 -0.00997 -0.00634 -0.80057 D111 -2.92056 -0.00032 -0.00109 -0.00723 -0.00832 -2.92888 D112 -0.89083 -0.00011 -0.00063 -0.00732 -0.00795 -0.89878 D113 1.22197 -0.00006 -0.00099 -0.00556 -0.00655 1.21542 D114 1.25621 -0.00021 -0.00154 -0.00605 -0.00760 1.24861 D115 -2.99725 0.00000 -0.00108 -0.00615 -0.00723 -3.00448 D116 -0.88445 0.00005 -0.00144 -0.00438 -0.00583 -0.89028 D117 -0.86376 -0.00021 -0.00119 -0.00631 -0.00751 -0.87127 D118 1.16596 -0.00000 -0.00073 -0.00641 -0.00714 1.15883 D119 -3.00442 0.00005 -0.00109 -0.00464 -0.00574 -3.01016 D120 -0.93031 0.00003 -0.00035 0.00201 0.00166 -0.92865 D121 -3.02946 0.00003 0.00003 0.00149 0.00152 -3.02793 D122 1.16372 0.00003 0.00003 0.00141 0.00144 1.16516 D123 1.09008 -0.00001 0.00016 0.00149 0.00166 1.09174 D124 -1.00906 -0.00001 0.00054 0.00098 0.00152 -1.00755 D125 -3.09908 -0.00001 0.00054 0.00090 0.00144 -3.09764 D126 -3.07526 -0.00001 -0.00010 0.00151 0.00140 -3.07386 D127 1.10878 -0.00000 0.00028 0.00099 0.00126 1.11004 D128 -0.98123 -0.00000 0.00027 0.00091 0.00118 -0.98005 D129 0.99373 0.00004 0.00090 -0.00242 -0.00151 0.99222 D130 3.08122 0.00004 0.00094 -0.00259 -0.00165 3.07956 D131 -1.11743 0.00005 0.00098 -0.00200 -0.00102 -1.11845 D132 -1.00042 -0.00004 0.00058 -0.00319 -0.00262 -1.00304 D133 1.08707 -0.00004 0.00061 -0.00337 -0.00276 1.08431 D134 -3.11157 -0.00003 0.00065 -0.00278 -0.00213 -3.11370 D135 -3.12104 -0.00002 0.00100 -0.00279 -0.00179 -3.12283 D136 -1.03355 -0.00002 0.00103 -0.00297 -0.00194 -1.03548 D137 1.05099 -0.00001 0.00107 -0.00237 -0.00130 1.04969 D138 -0.69068 0.00005 0.00009 0.00102 0.00111 -0.68957 D139 2.44780 0.00004 0.00032 0.00078 0.00110 2.44890 D140 1.53572 -0.00008 0.00030 -0.00048 -0.00018 1.53553 D141 -1.60899 -0.00009 0.00053 -0.00073 -0.00019 -1.60918 D142 -2.69015 -0.00000 0.00037 0.00020 0.00058 -2.68957 D143 0.44833 -0.00001 0.00061 -0.00004 0.00057 0.44890 D144 3.08768 0.00000 0.00005 -0.00232 -0.00227 3.08540 D145 0.97857 0.00000 0.00001 -0.00186 -0.00185 0.97672 D146 -1.10507 0.00000 0.00004 -0.00158 -0.00154 -1.10661 D147 -1.10489 0.00000 -0.00004 -0.00243 -0.00248 -1.10737 D148 3.06918 -0.00000 -0.00008 -0.00197 -0.00205 3.06713 D149 0.98555 -0.00000 -0.00005 -0.00169 -0.00174 0.98381 D150 0.98967 -0.00000 -0.00005 -0.00202 -0.00207 0.98760 D151 -1.11944 -0.00000 -0.00009 -0.00156 -0.00165 -1.12109 D152 3.08011 -0.00000 -0.00006 -0.00127 -0.00134 3.07878 D153 -2.99463 0.00001 0.00050 -0.00007 0.00044 -2.99419 D154 -0.92841 0.00000 0.00082 0.00024 0.00106 -0.92734 D155 1.12306 0.00000 0.00078 0.00029 0.00107 1.12414 D156 -0.88131 0.00000 0.00072 -0.00034 0.00038 -0.88093 D157 1.18492 -0.00000 0.00103 -0.00003 0.00100 1.18592 D158 -3.04680 0.00000 0.00100 0.00002 0.00101 -3.04579 D159 1.18187 0.00000 0.00092 -0.00049 0.00043 1.18231 D160 -3.03509 -0.00000 0.00123 -0.00018 0.00106 -3.03403 D161 -0.98362 -0.00000 0.00120 -0.00013 0.00106 -0.98256 D162 1.06817 -0.00046 -0.00500 0.01030 0.00530 1.07347 D163 3.12736 -0.00053 -0.00504 0.00970 0.00466 3.13202 D164 -1.00002 -0.00040 -0.00506 0.01026 0.00520 -0.99481 D165 -1.03574 -0.00008 -0.00513 0.01051 0.00538 -1.03036 D166 1.02345 -0.00015 -0.00517 0.00991 0.00474 1.02819 D167 -3.10393 -0.00002 -0.00519 0.01047 0.00528 -3.09864 D168 3.12662 -0.00004 -0.00519 0.01076 0.00557 3.13219 D169 -1.09737 -0.00011 -0.00523 0.01016 0.00493 -1.09244 D170 1.05843 0.00002 -0.00524 0.01072 0.00547 1.06391 D171 0.63575 -0.00001 -0.00236 -0.00084 -0.00320 0.63255 D172 -2.51469 -0.00001 -0.00222 -0.00002 -0.00224 -2.51693 D173 -1.44729 -0.00000 -0.00259 -0.00094 -0.00353 -1.45082 D174 1.68545 -0.00000 -0.00245 -0.00012 -0.00257 1.68288 D175 2.77962 -0.00002 -0.00259 -0.00119 -0.00378 2.77584 D176 -0.37082 -0.00001 -0.00245 -0.00037 -0.00282 -0.37364 D177 2.65735 0.00005 0.00295 -0.00698 -0.00403 2.65333 D178 0.51982 0.00002 0.00304 -0.00694 -0.00390 0.51592 D179 -1.42763 0.00006 0.00316 -0.00751 -0.00435 -1.43197 D180 -1.55712 -0.00021 0.00245 -0.00559 -0.00314 -1.56026 D181 2.58853 -0.00024 0.00254 -0.00556 -0.00301 2.58552 D182 0.64109 -0.00019 0.00266 -0.00612 -0.00346 0.63762 D183 0.56426 0.00000 0.00299 -0.00699 -0.00401 0.56025 D184 -1.57328 -0.00003 0.00308 -0.00696 -0.00388 -1.57716 D185 2.76246 0.00002 0.00320 -0.00752 -0.00433 2.75814 D186 -1.47265 0.00006 -0.00264 0.00751 0.00487 -1.46778 D187 0.53172 0.00008 -0.00237 0.00669 0.00432 0.53604 D188 2.64622 0.00003 -0.00262 0.00773 0.00511 2.65133 D189 2.69874 0.00005 -0.00226 0.00660 0.00434 2.70308 D190 -1.58007 0.00006 -0.00199 0.00578 0.00379 -1.57628 D191 0.53443 0.00002 -0.00224 0.00681 0.00457 0.53900 D192 0.56059 -0.00004 -0.00239 0.00614 0.00375 0.56434 D193 2.56496 -0.00002 -0.00213 0.00533 0.00320 2.56816 D194 -1.60372 -0.00007 -0.00238 0.00636 0.00399 -1.59974 D195 -0.75489 -0.00002 0.00004 -0.00064 -0.00060 -0.75549 D196 -2.78695 -0.00004 -0.00034 0.00035 0.00001 -2.78693 D197 1.35846 0.00000 -0.00014 -0.00069 -0.00083 1.35763 D198 1.41070 -0.00002 0.00004 -0.00103 -0.00100 1.40971 D199 -0.62135 -0.00004 -0.00034 -0.00004 -0.00039 -0.62174 D200 -2.75913 0.00001 -0.00015 -0.00108 -0.00123 -2.76035 D201 -2.91779 -0.00001 -0.00018 -0.00018 -0.00035 -2.91815 D202 1.33334 -0.00003 -0.00056 0.00082 0.00026 1.33360 D203 -0.80444 0.00002 -0.00036 -0.00022 -0.00058 -0.80502 D204 0.00199 -0.00000 -0.00041 0.00137 0.00096 0.00295 D205 -3.13331 -0.00001 -0.00089 0.00126 0.00037 -3.13293 D206 -3.14065 0.00001 -0.00052 0.00172 0.00120 -3.13944 D207 0.00724 -0.00000 -0.00100 0.00161 0.00062 0.00785 D208 -0.00572 0.00000 0.00058 -0.00110 -0.00052 -0.00625 D209 3.13097 0.00001 0.00095 -0.00102 -0.00007 3.13090 D210 -3.13555 -0.00001 0.00023 -0.00098 -0.00076 -3.13631 D211 0.00114 -0.00001 0.00060 -0.00090 -0.00030 0.00084 Item Value Threshold Converged? Maximum Force 0.001466 0.002500 YES RMS Force 0.000174 0.001667 YES Maximum Displacement 0.059853 0.010000 NO RMS Displacement 0.009583 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H36N7O16P3S)] Deg. of freedom 246 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -12.089394 -1.807931 -1.974893 2 15 0 0.789584 4.213654 -0.600767 3 15 0 3.322408 3.163232 -0.887791 4 15 0 8.083416 -1.743002 0.080309 5 8 0 1.893907 3.106293 -0.057479 6 8 0 -0.454758 4.075577 0.351428 7 8 0 4.209290 2.039882 -0.199326 8 8 0 6.533188 -2.150187 0.181851 9 8 0 0.304781 3.604455 -1.999930 10 8 0 4.003678 4.505187 -0.377321 11 8 0 8.749737 -2.765482 1.126628 12 8 0 8.476232 -2.359698 -1.355887 13 8 0 -1.391339 0.659650 2.555761 14 8 0 4.512609 -3.660426 -0.807459 15 8 0 4.062057 -0.550705 0.940715 16 8 0 1.420255 5.558631 -0.644980 17 8 0 3.054515 2.997786 -2.342796 18 8 0 8.415871 -0.313409 0.280122 19 8 0 -3.507056 -0.652669 1.283106 20 8 0 -8.835143 -0.433625 1.298366 21 7 0 -4.904670 0.904879 2.141778 22 7 0 -8.227523 -1.235080 -0.741295 23 7 0 -2.281754 -3.070745 0.177411 24 7 0 2.172093 -1.878725 0.636305 25 7 0 0.056317 -1.239920 1.045377 26 7 0 -0.632409 -4.508304 -0.595892 27 7 0 1.727124 -4.036137 -0.443636 28 6 0 -2.137167 2.326879 0.862769 29 6 0 -2.487994 1.399937 2.085521 30 6 0 -10.540169 -0.885283 -1.575226 31 6 0 -0.788813 2.969362 1.245392 32 6 0 -9.509168 -1.872291 -1.013323 33 6 0 -6.113463 0.108057 1.951756 34 6 0 4.617488 0.875768 -0.961264 35 6 0 -6.629141 0.140278 0.505966 36 6 0 -1.991919 1.532738 -0.448052 37 6 0 -3.211430 3.418465 0.704267 38 6 0 3.639296 -1.872744 0.682122 39 6 0 5.115808 -0.163811 0.033592 40 6 0 4.283229 -2.298627 -0.660592 41 6 0 5.572500 -1.468173 -0.644831 42 6 0 -3.671853 0.456223 1.797534 43 6 0 -7.998234 -0.530999 0.406920 44 6 0 -0.980034 -3.345710 0.003296 45 6 0 1.360656 -2.890376 0.159092 46 6 0 0.054640 -2.472558 0.417801 47 6 0 1.327681 -0.927339 1.164697 48 6 0 0.661928 -4.777651 -0.780585 49 1 0 -12.826858 -0.727948 -2.308549 50 1 0 1.101709 3.407905 -2.548963 51 1 0 3.331259 5.231924 -0.417410 52 1 0 8.948753 -2.310695 1.962023 53 1 0 9.289081 -1.949323 -1.695772 54 1 0 -1.175100 -0.079554 1.938859 55 1 0 3.619921 -4.081911 -0.799828 56 1 0 -4.983105 1.802927 2.597137 57 1 0 -7.522430 -1.233457 -1.464572 58 1 0 -2.952184 -3.759596 -0.130216 59 1 0 -2.604502 -2.208475 0.611563 60 1 0 -2.768144 2.063709 2.915807 61 1 0 -10.747427 -0.120346 -0.823548 62 1 0 -10.153435 -0.407807 -2.480725 63 1 0 -0.837821 3.419667 2.240377 64 1 0 0.016464 2.237801 1.235037 65 1 0 -9.338700 -2.693187 -1.717433 66 1 0 -9.878541 -2.295269 -0.075581 67 1 0 -6.889365 0.485413 2.620047 68 1 0 -5.890477 -0.922420 2.242700 69 1 0 3.775455 0.508523 -1.553512 70 1 0 5.428908 1.166314 -1.635764 71 1 0 -6.745282 1.184599 0.185810 72 1 0 -5.895638 -0.326674 -0.159711 73 1 0 -3.322458 4.013626 1.620404 74 1 0 -1.282038 0.706971 -0.337430 75 1 0 -1.636689 2.184212 -1.251425 76 1 0 -2.950703 1.105953 -0.758937 77 1 0 -2.943471 4.104803 -0.103307 78 1 0 -4.183996 2.978551 0.459869 79 1 0 3.969797 -2.544844 1.483553 80 1 0 5.924750 0.269610 0.625830 81 1 0 3.652782 -1.891856 -1.470684 82 1 0 5.982371 -1.327341 -1.649205 83 1 0 1.714923 -0.024374 1.612392 84 1 0 0.881500 -5.723549 -1.270661 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0791490 0.0212047 0.0179386 808 basis functions, 1584 primitive gaussians, 808 cartesian basis functions 200 alpha electrons 200 beta electrons nuclear repulsion energy 7632.0818525912 Hartrees. NAtoms= 84 NActive= 84 NUniq= 84 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) (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) (A) (A) (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= 9.98D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -3831.30210740 A.U. after 10 cycles Convg = 0.3939D-08 -V/T = 2.0071 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002445019 RMS 0.000258037 Step number 103 out of a maximum of 457 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 3.98D-01 RLast= 8.85D-02 DXMaxT set to 8.85D-02 Eigenvalues --- 0.00001 0.00050 0.00175 0.00213 0.00247 Eigenvalues --- 0.00257 0.00271 0.00298 0.00360 0.00413 Eigenvalues --- 0.00492 0.00501 0.00572 0.00674 0.00730 Eigenvalues --- 0.00975 0.01081 0.01241 0.01348 0.01509 Eigenvalues --- 0.01572 0.01788 0.01905 0.02013 0.02110 Eigenvalues --- 0.02190 0.02228 0.02242 0.02396 0.02417 Eigenvalues --- 0.02530 0.02574 0.02676 0.02723 0.02845 Eigenvalues --- 0.02869 0.03008 0.03096 0.03239 0.03437 Eigenvalues --- 0.03629 0.03733 0.04087 0.04207 0.04330 Eigenvalues --- 0.04393 0.04509 0.04528 0.04630 0.04838 Eigenvalues --- 0.05021 0.05064 0.05195 0.05271 0.05315 Eigenvalues --- 0.05364 0.05386 0.05411 0.05446 0.05481 Eigenvalues --- 0.05506 0.05515 0.05564 0.05575 0.05642 Eigenvalues --- 0.05740 0.05780 0.05845 0.05947 0.06060 Eigenvalues --- 0.06085 0.06478 0.06729 0.06880 0.07457 Eigenvalues --- 0.07605 0.08611 0.09111 0.09127 0.09759 Eigenvalues --- 0.09788 0.09917 0.10176 0.10903 0.11612 Eigenvalues --- 0.12095 0.12242 0.12602 0.12951 0.12966 Eigenvalues --- 0.13251 0.13548 0.13729 0.13978 0.14028 Eigenvalues --- 0.14278 0.14339 0.14947 0.15471 0.15689 Eigenvalues --- 0.15717 0.15750 0.15896 0.15929 0.15961 Eigenvalues --- 0.15994 0.16014 0.16018 0.16026 0.16041 Eigenvalues --- 0.16069 0.16102 0.16136 0.16238 0.16256 Eigenvalues --- 0.16514 0.16589 0.16781 0.17009 0.17296 Eigenvalues --- 0.17527 0.18079 0.18277 0.18619 0.19469 Eigenvalues --- 0.20086 0.20508 0.20798 0.21167 0.21465 Eigenvalues --- 0.21683 0.21823 0.21966 0.22045 0.22152 Eigenvalues --- 0.22238 0.22404 0.22737 0.22987 0.23527 Eigenvalues --- 0.23854 0.24107 0.24320 0.24772 0.24895 Eigenvalues --- 0.24954 0.25238 0.25438 0.25560 0.25700 Eigenvalues --- 0.25972 0.26027 0.26291 0.26380 0.26512 Eigenvalues --- 0.26970 0.27057 0.27428 0.27615 0.27813 Eigenvalues --- 0.28044 0.28497 0.29442 0.30339 0.31747 Eigenvalues --- 0.33863 0.33936 0.33977 0.34137 0.34162 Eigenvalues --- 0.34178 0.34222 0.34260 0.34291 0.34338 Eigenvalues --- 0.34438 0.34447 0.34470 0.34497 0.34507 Eigenvalues --- 0.34537 0.34575 0.34626 0.34649 0.34679 Eigenvalues --- 0.34922 0.35177 0.35728 0.36091 0.37069 Eigenvalues --- 0.38392 0.38718 0.39247 0.40143 0.41622 Eigenvalues --- 0.42235 0.43313 0.43877 0.44227 0.44925 Eigenvalues --- 0.46181 0.47561 0.47700 0.48362 0.49953 Eigenvalues --- 0.50332 0.50996 0.51079 0.51630 0.52166 Eigenvalues --- 0.52870 0.53435 0.54256 0.55306 0.55741 Eigenvalues --- 0.57843 0.58837 0.60878 0.61134 0.61814 Eigenvalues --- 0.63661 0.64728 0.66244 0.68861 0.70294 Eigenvalues --- 0.71934 0.74766 0.76582 0.76942 0.78206 Eigenvalues --- 0.79278 0.87875 0.90477 0.92184 0.93536 Eigenvalues --- 0.94244 0.95675 0.98326 0.98933 1.00289 Eigenvalues --- 1.00498 1.01928 1.12960 1.22197 2.62040 Eigenvalues --- 13.622441000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.70987 0.51066 0.07147 0.18478 -0.10219 DIIS coeff's: 0.11639 -0.49098 Cosine: 0.835 > 0.500 Length: 1.444 GDIIS step was calculated using 7 of the last 51 vectors. Maximum step size ( 0.088) exceeded in Quadratic search. -- Step size scaled by 0.866 Iteration 1 RMS(Cart)= 0.02284061 RMS(Int)= 0.00007862 Iteration 2 RMS(Cart)= 0.00034638 RMS(Int)= 0.00000909 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000909 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.49017 -0.00001 0.00002 -0.00001 0.00001 3.49018 R2 2.55046 0.00001 0.00001 0.00000 0.00001 2.55047 R3 3.12859 0.00048 -0.00078 -0.00064 -0.00142 3.12717 R4 2.97242 -0.00022 0.00011 0.00002 0.00013 2.97255 R5 3.02581 0.00013 0.00012 0.00015 0.00027 3.02608 R6 2.80843 -0.00000 0.00009 0.00015 0.00024 2.80867 R7 3.12421 -0.00002 0.00058 0.00050 0.00107 3.12529 R8 3.00131 -0.00028 -0.00029 -0.00011 -0.00040 3.00091 R9 3.00315 -0.00025 -0.00020 -0.00032 -0.00052 3.00263 R10 2.81320 0.00005 -0.00013 -0.00014 -0.00027 2.81293 R11 3.03495 0.00000 -0.00009 0.00015 0.00007 3.03502 R12 3.03784 0.00014 0.00006 0.00011 0.00016 3.03800 R13 3.04549 -0.00002 0.00007 -0.00002 0.00005 3.04555 R14 2.79921 -0.00003 0.00004 -0.00003 0.00001 2.79922 R15 2.76086 0.00018 -0.00025 -0.00035 -0.00060 2.76027 R16 2.74000 -0.00048 -0.00012 -0.00006 -0.00018 2.73981 R17 2.71981 -0.00002 -0.00009 -0.00005 -0.00014 2.71967 R18 1.86611 0.00011 -0.00001 -0.00015 -0.00016 1.86595 R19 1.87255 -0.00007 0.00009 0.00017 0.00026 1.87281 R20 1.83637 -0.00001 0.00003 0.00001 0.00005 1.83641 R21 1.83669 -0.00001 0.00003 0.00001 0.00004 1.83672 R22 2.65357 0.00020 0.00022 0.00007 0.00029 2.65386 R23 1.86476 -0.00000 0.00011 -0.00004 0.00008 1.86484 R24 2.62439 -0.00001 -0.00008 0.00005 -0.00004 2.62436 R25 1.86557 -0.00015 -0.00005 -0.00003 -0.00008 1.86549 R26 2.66805 -0.00043 -0.00004 -0.00012 -0.00016 2.66789 R27 2.72733 -0.00027 0.00021 0.00009 0.00029 2.72762 R28 2.33091 0.00015 0.00004 -0.00002 0.00002 2.33093 R29 2.31796 -0.00004 0.00000 0.00002 0.00003 2.31798 R30 2.75940 -0.00011 -0.00004 0.00001 -0.00003 2.75937 R31 2.56309 -0.00013 -0.00009 -0.00004 -0.00013 2.56297 R32 1.90852 0.00002 0.00003 0.00002 0.00004 1.90857 R33 2.75320 -0.00003 0.00001 0.00006 0.00007 2.75327 R34 2.58188 -0.00003 -0.00003 -0.00005 -0.00009 2.58179 R35 1.90880 -0.00002 -0.00000 -0.00002 -0.00002 1.90878 R36 2.53561 -0.00005 -0.00022 -0.00004 -0.00025 2.53536 R37 1.90724 -0.00002 -0.00001 -0.00000 -0.00001 1.90723 R38 1.92359 0.00006 0.00005 -0.00004 0.00001 1.92360 R39 2.77399 -0.00003 0.00018 0.00023 0.00041 2.77439 R40 2.61138 -0.00003 -0.00003 -0.00009 -0.00012 2.61126 R41 2.60300 0.00008 0.00006 -0.00001 0.00005 2.60305 R42 2.61387 0.00000 0.00005 0.00009 0.00014 2.61402 R43 2.48433 -0.00005 0.00004 0.00006 0.00010 2.48443 R44 2.55742 0.00001 0.00002 0.00001 0.00003 2.55745 R45 2.52260 0.00010 -0.00001 -0.00002 -0.00003 2.52257 R46 2.54261 -0.00001 0.00009 0.00003 0.00012 2.54274 R47 2.53394 0.00006 -0.00006 -0.00001 -0.00007 2.53386 R48 2.97440 0.00002 -0.00014 -0.00027 -0.00041 2.97399 R49 2.91364 -0.00001 0.00002 -0.00005 -0.00002 2.91362 R50 2.90920 0.00003 -0.00008 0.00002 -0.00006 2.90914 R51 2.90964 0.00002 -0.00001 -0.00000 -0.00001 2.90963 R52 2.91230 0.00001 -0.00010 -0.00001 -0.00011 2.91219 R53 2.07737 -0.00001 0.00009 0.00000 0.00009 2.07746 R54 2.89867 0.00001 0.00002 0.00001 0.00003 2.89870 R55 2.06414 0.00000 -0.00001 -0.00002 -0.00002 2.06411 R56 2.06791 0.00000 -0.00001 0.00000 -0.00001 2.06790 R57 2.06592 0.00002 0.00003 0.00008 0.00011 2.06603 R58 2.05603 -0.00006 -0.00002 -0.00002 -0.00005 2.05599 R59 2.06897 0.00002 0.00002 0.00001 0.00004 2.06901 R60 2.06552 -0.00003 -0.00002 -0.00002 -0.00004 2.06548 R61 2.90137 0.00004 -0.00004 0.00007 0.00003 2.90140 R62 2.06234 -0.00000 -0.00000 -0.00001 -0.00001 2.06233 R63 2.06686 0.00001 0.00001 -0.00000 0.00001 2.06687 R64 2.87759 -0.00007 -0.00011 0.00004 -0.00008 2.87751 R65 2.06547 0.00001 0.00008 0.00003 0.00012 2.06559 R66 2.06817 -0.00001 -0.00007 -0.00005 -0.00012 2.06805 R67 2.88753 0.00001 0.00002 0.00000 0.00002 2.88755 R68 2.07577 0.00002 0.00004 -0.00000 0.00004 2.07581 R69 2.06940 -0.00001 0.00002 -0.00001 0.00001 2.06941 R70 2.06842 0.00004 0.00003 0.00002 0.00005 2.06847 R71 2.06665 -0.00000 0.00002 0.00007 0.00009 2.06674 R72 2.06842 -0.00000 0.00002 0.00001 0.00002 2.06844 R73 2.07513 -0.00000 0.00004 0.00001 0.00005 2.07518 R74 2.06581 0.00000 -0.00001 -0.00001 -0.00001 2.06579 R75 2.06935 -0.00000 -0.00003 -0.00007 -0.00010 2.06925 R76 2.92688 0.00004 0.00024 0.00030 0.00054 2.92742 R77 2.07288 0.00001 -0.00003 -0.00008 -0.00011 2.07278 R78 2.90931 0.00001 -0.00026 -0.00015 -0.00041 2.90890 R79 2.06403 0.00002 -0.00002 -0.00002 -0.00003 2.06400 R80 2.89820 0.00043 -0.00005 -0.00016 -0.00021 2.89799 R81 2.08657 -0.00002 -0.00000 -0.00000 -0.00001 2.08656 R82 2.06715 -0.00001 0.00000 -0.00002 -0.00002 2.06714 R83 2.67565 -0.00005 0.00020 0.00005 0.00026 2.67591 R84 2.63695 0.00012 -0.00005 -0.00001 -0.00006 2.63689 R85 2.04032 0.00001 0.00004 0.00003 0.00007 2.04039 R86 2.05547 0.00000 0.00004 0.00001 0.00004 2.05551 A1 1.68312 0.00001 0.00004 0.00006 0.00010 1.68322 A2 1.84452 -0.00126 -0.00019 0.00024 0.00005 1.84457 A3 1.80722 0.00021 0.00073 0.00051 0.00124 1.80846 A4 1.90925 0.00048 0.00003 -0.00011 -0.00007 1.90917 A5 1.82974 -0.00010 -0.00027 -0.00078 -0.00105 1.82869 A6 2.01880 0.00060 0.00052 0.00048 0.00100 2.01980 A7 2.03400 -0.00010 -0.00076 -0.00029 -0.00105 2.03295 A8 1.81360 -0.00162 -0.00149 -0.00036 -0.00185 1.81175 A9 1.81128 0.00112 -0.00034 0.00007 -0.00028 1.81100 A10 1.90874 -0.00018 0.00040 -0.00021 0.00020 1.90894 A11 1.79121 0.00026 -0.00024 -0.00045 -0.00069 1.79052 A12 2.03259 0.00028 0.00089 0.00026 0.00115 2.03374 A13 2.07708 0.00001 0.00039 0.00056 0.00096 2.07804 A14 1.76979 0.00002 -0.00023 -0.00008 -0.00031 1.76947 A15 1.76665 -0.00001 -0.00027 -0.00001 -0.00027 1.76637 A16 2.04070 -0.00001 0.00040 0.00003 0.00044 2.04114 A17 1.80865 -0.00000 0.00060 0.00004 0.00063 1.80928 A18 2.01864 0.00002 -0.00027 -0.00002 -0.00029 2.01835 A19 2.02063 -0.00002 -0.00020 0.00003 -0.00018 2.02045 A20 1.96980 0.00245 0.00004 0.00029 0.00033 1.97013 A21 2.23670 -0.00194 0.00097 0.00097 0.00194 2.23863 A22 2.09126 -0.00033 0.00179 0.00054 0.00233 2.09359 A23 2.08041 -0.00010 -0.00007 0.00019 0.00012 2.08053 A24 1.89358 -0.00007 0.00022 -0.00010 0.00012 1.89370 A25 1.89168 0.00010 -0.00006 0.00016 0.00010 1.89178 A26 1.92491 0.00001 -0.00039 -0.00013 -0.00052 1.92439 A27 1.93255 -0.00002 -0.00007 -0.00001 -0.00008 1.93247 A28 1.93554 -0.00003 -0.00016 0.00006 -0.00010 1.93544 A29 1.84261 0.00005 -0.00016 -0.00018 -0.00034 1.84227 A30 1.93320 0.00016 -0.00007 -0.00017 -0.00030 1.93290 A31 2.13993 -0.00004 -0.00010 0.00002 -0.00007 2.13986 A32 2.07101 0.00002 0.00011 0.00001 0.00012 2.07113 A33 2.07049 0.00002 0.00005 0.00002 0.00008 2.07057 A34 2.12931 0.00001 0.00002 -0.00007 -0.00005 2.12927 A35 2.07267 -0.00000 0.00010 0.00003 0.00014 2.07281 A36 2.07578 -0.00001 0.00013 0.00002 0.00016 2.07594 A37 2.05445 0.00002 0.00001 0.00001 -0.00008 2.05437 A38 2.13712 0.00000 0.00001 -0.00007 -0.00016 2.13696 A39 2.09156 -0.00002 0.00025 0.00012 0.00027 2.09183 A40 2.21513 0.00042 -0.00059 -0.00063 -0.00123 2.21390 A41 2.21172 -0.00040 0.00080 0.00076 0.00156 2.21328 A42 1.85266 -0.00002 -0.00002 0.00003 0.00001 1.85267 A43 1.82786 -0.00011 0.00008 -0.00003 0.00006 1.82791 A44 2.07562 0.00000 0.00000 0.00005 0.00005 2.07567 A45 1.94669 -0.00010 -0.00001 -0.00005 -0.00007 1.94663 A46 1.82094 -0.00008 -0.00042 -0.00006 -0.00047 1.82046 A47 1.95919 -0.00010 -0.00041 -0.00040 -0.00081 1.95838 A48 1.91981 0.00015 0.00049 0.00035 0.00084 1.92065 A49 1.92170 0.00006 0.00046 0.00007 0.00053 1.92223 A50 1.91801 0.00002 -0.00039 -0.00011 -0.00050 1.91751 A51 1.92185 -0.00004 0.00023 0.00014 0.00037 1.92222 A52 1.97855 0.00003 -0.00019 -0.00021 -0.00040 1.97815 A53 1.91737 -0.00008 0.00015 0.00018 0.00032 1.91770 A54 1.83840 0.00001 0.00028 0.00001 0.00028 1.83869 A55 1.96782 -0.00001 0.00013 0.00000 0.00013 1.96796 A56 1.86289 -0.00000 -0.00002 0.00004 0.00002 1.86291 A57 1.89138 0.00006 -0.00035 -0.00002 -0.00037 1.89101 A58 1.89824 0.00005 0.00005 0.00005 0.00010 1.89834 A59 1.91729 -0.00003 -0.00009 -0.00009 -0.00019 1.91710 A60 1.91278 0.00001 0.00014 0.00011 0.00024 1.91303 A61 1.90293 -0.00000 -0.00003 -0.00008 -0.00011 1.90282 A62 1.92447 -0.00002 -0.00003 0.00003 0.00000 1.92447 A63 1.90809 -0.00001 -0.00004 -0.00001 -0.00005 1.90804 A64 1.94295 0.00050 0.00085 0.00003 0.00088 1.94383 A65 1.82892 -0.00005 -0.00048 0.00002 -0.00046 1.82846 A66 1.91140 -0.00028 0.00003 -0.00001 0.00002 1.91142 A67 1.93724 0.00008 -0.00071 -0.00006 -0.00078 1.93646 A68 1.94412 -0.00028 0.00034 -0.00005 0.00029 1.94442 A69 1.89526 0.00004 -0.00009 0.00008 -0.00001 1.89525 A70 1.95869 -0.00005 -0.00012 0.00000 -0.00012 1.95858 A71 1.88708 0.00002 -0.00001 -0.00012 -0.00012 1.88696 A72 1.88214 0.00001 0.00011 0.00010 0.00021 1.88235 A73 1.92999 0.00001 0.00003 0.00009 0.00012 1.93011 A74 1.91362 0.00002 -0.00003 -0.00007 -0.00010 1.91352 A75 1.89042 -0.00001 0.00002 -0.00002 0.00001 1.89043 A76 1.97049 0.00005 0.00005 0.00002 0.00007 1.97056 A77 1.89671 0.00000 0.00008 0.00002 0.00010 1.89681 A78 1.88677 -0.00003 -0.00016 -0.00007 -0.00023 1.88654 A79 1.90773 -0.00003 -0.00000 -0.00013 -0.00014 1.90759 A80 1.91638 -0.00000 0.00006 0.00007 0.00013 1.91651 A81 1.88371 0.00001 -0.00002 0.00009 0.00006 1.88377 A82 1.87227 -0.00019 -0.00136 -0.00059 -0.00195 1.87032 A83 1.91518 -0.00035 -0.00001 -0.00020 -0.00021 1.91497 A84 1.89594 0.00047 0.00055 0.00041 0.00096 1.89690 A85 1.95706 -0.00019 -0.00010 -0.00034 -0.00044 1.95663 A86 1.91906 0.00031 0.00081 0.00069 0.00150 1.92055 A87 1.90332 -0.00003 0.00012 0.00005 0.00017 1.90348 A88 1.93131 -0.00002 0.00019 0.00003 0.00022 1.93153 A89 1.90702 0.00001 0.00005 -0.00014 -0.00009 1.90693 A90 1.91612 0.00001 0.00010 0.00009 0.00020 1.91632 A91 1.87972 -0.00000 -0.00007 -0.00014 -0.00021 1.87951 A92 1.95349 0.00001 -0.00008 0.00013 0.00005 1.95354 A93 1.87449 -0.00001 -0.00020 0.00001 -0.00019 1.87429 A94 1.94369 0.00001 -0.00031 -0.00002 -0.00033 1.94336 A95 1.92713 -0.00001 0.00012 0.00005 0.00017 1.92730 A96 1.93942 -0.00001 -0.00007 0.00008 0.00001 1.93944 A97 1.88914 0.00000 0.00031 0.00009 0.00039 1.88953 A98 1.87826 -0.00000 -0.00007 -0.00022 -0.00028 1.87798 A99 1.88405 0.00000 0.00003 0.00001 0.00004 1.88409 A100 1.94862 0.00001 0.00013 -0.00011 0.00002 1.94864 A101 1.92851 -0.00001 -0.00022 -0.00010 -0.00032 1.92820 A102 1.93674 -0.00000 0.00014 0.00017 0.00031 1.93705 A103 1.87635 0.00001 -0.00008 -0.00007 -0.00015 1.87620 A104 1.89034 0.00001 0.00007 0.00001 0.00009 1.89043 A105 1.88078 -0.00000 -0.00005 0.00010 0.00004 1.88083 A106 1.88474 -0.00046 0.00058 0.00046 0.00106 1.88580 A107 1.86687 -0.00006 0.00035 0.00058 0.00090 1.86777 A108 1.92804 0.00015 -0.00029 -0.00024 -0.00052 1.92752 A109 1.96857 0.00040 -0.00079 -0.00086 -0.00164 1.96693 A110 1.89806 0.00004 0.00009 -0.00004 0.00004 1.89811 A111 1.91733 -0.00008 0.00006 0.00011 0.00017 1.91750 A112 1.93341 -0.00021 -0.00053 0.00008 -0.00044 1.93297 A113 1.84049 0.00015 -0.00005 -0.00036 -0.00043 1.84006 A114 1.88213 -0.00015 -0.00009 -0.00029 -0.00037 1.88175 A115 1.96881 -0.00014 0.00102 0.00079 0.00182 1.97063 A116 1.90256 0.00019 -0.00038 -0.00032 -0.00070 1.90186 A117 1.93418 0.00015 -0.00002 0.00006 0.00005 1.93423 A118 2.01526 -0.00006 -0.00010 -0.00040 -0.00049 2.01477 A119 1.97491 0.00012 0.00014 0.00022 0.00037 1.97529 A120 1.95839 0.00001 -0.00016 -0.00022 -0.00038 1.95801 A121 1.76369 0.00005 0.00041 0.00028 0.00067 1.76436 A122 1.87271 -0.00003 0.00000 0.00021 0.00022 1.87293 A123 1.86298 -0.00009 -0.00027 -0.00001 -0.00028 1.86270 A124 1.92450 0.00008 0.00001 -0.00019 -0.00018 1.92432 A125 1.88645 0.00019 0.00006 -0.00006 0.00001 1.88646 A126 1.91589 -0.00007 0.00006 0.00011 0.00017 1.91606 A127 1.78639 -0.00034 -0.00011 -0.00025 -0.00038 1.78601 A128 1.98961 0.00010 0.00002 0.00011 0.00014 1.98975 A129 1.95547 0.00003 -0.00005 0.00023 0.00019 1.95566 A130 2.12312 0.00004 -0.00020 0.00006 -0.00014 2.12298 A131 2.12447 -0.00001 0.00004 -0.00007 -0.00003 2.12444 A132 2.03559 -0.00002 0.00016 0.00001 0.00017 2.03576 A133 2.13788 0.00004 0.00003 -0.00000 0.00002 2.13790 A134 2.12863 -0.00005 -0.00004 -0.00014 -0.00018 2.12845 A135 2.01665 0.00001 0.00001 0.00015 0.00016 2.01681 A136 2.07452 0.00007 -0.00006 -0.00015 -0.00021 2.07432 A137 2.14668 -0.00004 0.00002 0.00010 0.00011 2.14679 A138 2.06199 -0.00003 0.00004 0.00005 0.00009 2.06208 A139 2.23721 0.00002 -0.00021 -0.00021 -0.00041 2.23680 A140 1.84040 -0.00007 0.00011 0.00004 0.00015 1.84055 A141 2.20551 0.00005 0.00009 0.00016 0.00026 2.20576 A142 2.32302 -0.00011 0.00023 0.00020 0.00043 2.32345 A143 1.92817 0.00009 -0.00010 -0.00003 -0.00013 1.92804 A144 2.03199 0.00002 -0.00013 -0.00017 -0.00031 2.03168 A145 1.97556 0.00011 -0.00007 -0.00001 -0.00008 1.97548 A146 2.11394 -0.00007 0.00004 -0.00001 0.00003 2.11396 A147 2.19362 -0.00004 0.00003 0.00002 0.00005 2.19368 A148 2.24452 0.00005 0.00001 -0.00004 -0.00003 2.24449 A149 2.01921 -0.00003 -0.00004 0.00002 -0.00002 2.01919 A150 2.01946 -0.00002 0.00003 0.00003 0.00005 2.01951 D1 3.04672 -0.00001 -0.00384 -0.00251 -0.00635 3.04037 D2 0.96526 -0.00002 -0.00377 -0.00239 -0.00616 0.95910 D3 -1.13144 0.00000 -0.00376 -0.00238 -0.00614 -1.13757 D4 -3.08220 -0.00088 -0.00105 0.00024 -0.00081 -3.08301 D5 1.28198 -0.00040 -0.00097 0.00081 -0.00016 1.28182 D6 -0.89781 -0.00067 -0.00051 0.00090 0.00039 -0.89742 D7 -0.30687 0.00018 0.00817 0.01245 0.02062 -0.28625 D8 1.59605 -0.00010 0.00880 0.01280 0.02160 1.61766 D9 -2.42166 0.00013 0.00795 0.01211 0.02006 -2.40160 D10 -0.91353 -0.00069 0.00009 -0.00077 -0.00067 -0.91420 D11 -2.84346 0.00065 0.00012 -0.00094 -0.00082 -2.84428 D12 1.18328 0.00000 0.00022 -0.00070 -0.00048 1.18280 D13 3.13683 0.00034 -0.00159 -0.00188 -0.00348 3.13336 D14 1.26903 0.00023 -0.00072 -0.00130 -0.00202 1.26701 D15 -0.96468 -0.00039 -0.00121 -0.00190 -0.00311 -0.96779 D16 2.01245 -0.00151 -0.00432 -0.00744 -0.01176 2.00069 D17 -2.38796 -0.00074 -0.00525 -0.00763 -0.01288 -2.40083 D18 -0.08751 -0.00028 -0.00427 -0.00707 -0.01134 -0.09884 D19 -0.83897 -0.00071 0.00085 0.00083 0.00168 -0.83729 D20 -2.72352 0.00060 0.00265 0.00134 0.00399 -2.71953 D21 1.28609 -0.00004 0.00135 0.00096 0.00231 1.28841 D22 -3.11873 -0.00005 -0.00098 -0.00062 -0.00160 -3.12033 D23 -1.25887 -0.00005 -0.00049 -0.00060 -0.00109 -1.25996 D24 0.95284 -0.00009 -0.00070 -0.00055 -0.00126 0.95158 D25 -1.78277 -0.00003 -0.00843 -0.00012 -0.00855 -1.79132 D26 2.67368 -0.00003 -0.00824 -0.00010 -0.00834 2.66534 D27 0.44325 -0.00001 -0.00826 -0.00016 -0.00842 0.43483 D28 2.81044 -0.00007 -0.00128 0.00026 -0.00102 2.80943 D29 -1.64361 -0.00004 -0.00144 0.00018 -0.00126 -1.64488 D30 0.58558 -0.00003 -0.00146 0.00020 -0.00126 0.58433 D31 -2.07445 0.00041 0.00484 0.00126 0.00610 -2.06835 D32 2.11335 0.00008 0.00553 0.00131 0.00684 2.12019 D33 0.08317 0.00019 0.00588 0.00121 0.00709 0.09026 D34 -2.88415 0.00061 -0.01186 -0.01154 -0.02340 -2.90755 D35 -0.75396 0.00004 -0.01282 -0.01243 -0.02525 -0.77922 D36 1.32534 0.00009 -0.01236 -0.01225 -0.02460 1.30074 D37 -1.48572 -0.00013 0.00058 0.00010 0.00067 -1.48505 D38 2.85789 0.00013 0.00067 0.00051 0.00120 2.85909 D39 0.72035 0.00001 0.00066 0.00020 0.00085 0.72121 D40 -1.29348 -0.00001 -0.00436 -0.00131 -0.00566 -1.29914 D41 0.92563 -0.00007 -0.00421 -0.00132 -0.00553 0.92010 D42 2.95920 -0.00003 -0.00440 -0.00126 -0.00566 2.95355 D43 1.11773 -0.00010 0.00031 -0.00041 -0.00009 1.11763 D44 3.13812 0.00000 0.00088 -0.00017 0.00071 3.13883 D45 -1.03563 -0.00002 0.00052 -0.00019 0.00033 -1.03530 D46 -2.31397 -0.00014 0.00444 0.00663 0.01107 -2.30290 D47 -0.19065 0.00005 0.00403 0.00620 0.01023 -0.18042 D48 1.89554 0.00001 0.00415 0.00654 0.01068 1.90623 D49 1.91602 -0.00035 -0.00268 -0.00521 -0.00789 1.90814 D50 -0.21923 -0.00015 -0.00358 -0.00599 -0.00958 -0.22881 D51 -2.28652 -0.00034 -0.00350 -0.00573 -0.00923 -2.29575 D52 -1.39400 0.00002 -0.00066 0.00064 -0.00001 -1.39401 D53 2.76968 0.00003 -0.00074 0.00078 0.00004 2.76972 D54 0.72949 0.00003 -0.00067 0.00071 0.00004 0.72953 D55 1.81214 -0.00003 -0.00205 -0.00032 -0.00237 1.80977 D56 -0.30736 -0.00003 -0.00213 -0.00019 -0.00232 -0.30968 D57 -2.34755 -0.00003 -0.00206 -0.00026 -0.00232 -2.34987 D58 0.01825 0.00001 0.00002 -0.00041 -0.00040 0.01786 D59 -3.12022 0.00000 -0.00030 -0.00030 -0.00060 -3.12082 D60 3.09531 0.00006 0.00141 0.00056 0.00197 3.09728 D61 -0.04316 0.00006 0.00109 0.00067 0.00177 -0.04140 D62 1.42844 0.00005 0.00094 -0.00126 -0.00032 1.42812 D63 -2.72149 0.00006 0.00090 -0.00123 -0.00032 -2.72181 D64 -0.68098 0.00006 0.00098 -0.00125 -0.00027 -0.68125 D65 -1.60023 0.00001 -0.00191 -0.00109 -0.00300 -1.60323 D66 0.53303 0.00001 -0.00195 -0.00106 -0.00300 0.53003 D67 2.57354 0.00002 -0.00187 -0.00108 -0.00295 2.57059 D68 0.04864 0.00001 -0.00102 -0.00006 -0.00108 0.04756 D69 -3.08502 0.00001 -0.00057 -0.00015 -0.00072 -3.08573 D70 3.07712 0.00005 0.00183 -0.00023 0.00161 3.07872 D71 -0.05654 0.00005 0.00228 -0.00032 0.00197 -0.05458 D72 0.02406 -0.00002 -0.00603 -0.00215 -0.00818 0.01589 D73 -3.11834 -0.00006 -0.00538 -0.00204 -0.00742 -3.12576 D74 -3.12916 0.00009 0.00855 0.00321 0.01177 -3.11739 D75 0.01162 0.00006 0.00920 0.00333 0.01253 0.02414 D76 2.90413 -0.00006 -0.00074 0.00268 0.00192 2.90605 D77 0.84499 0.00007 -0.00109 0.00217 0.00109 0.84608 D78 -1.28640 -0.00012 -0.00070 0.00263 0.00193 -1.28447 D79 -0.34248 0.00001 0.00192 0.00487 0.00679 -0.33569 D80 -2.40162 0.00014 0.00158 0.00436 0.00595 -2.39566 D81 1.75018 -0.00006 0.00196 0.00483 0.00680 1.75697 D82 -0.08640 0.00001 0.00185 0.00161 0.00346 -0.08294 D83 3.06701 0.00003 0.00227 0.00151 0.00378 3.07078 D84 -3.14041 -0.00003 -0.00043 -0.00027 -0.00069 -3.14110 D85 0.01300 0.00000 -0.00000 -0.00037 -0.00037 0.01262 D86 -3.07073 -0.00009 -0.00212 -0.00154 -0.00367 -3.07440 D87 0.08249 -0.00006 -0.00194 -0.00169 -0.00363 0.07886 D88 -0.01650 0.00000 0.00005 0.00025 0.00030 -0.01620 D89 3.13672 0.00002 0.00023 0.00010 0.00033 3.13705 D90 -3.13958 0.00003 0.00073 0.00007 0.00081 -3.13877 D91 -0.00344 0.00000 0.00007 -0.00024 -0.00017 -0.00361 D92 0.01232 -0.00000 -0.00007 -0.00000 -0.00008 0.01224 D93 -3.14153 -0.00003 -0.00026 0.00015 -0.00012 3.14154 D94 3.13120 -0.00004 0.00078 -0.00014 0.00064 3.13184 D95 -0.00962 -0.00001 0.00017 -0.00025 -0.00008 -0.00970 D96 0.00291 -0.00001 -0.00032 0.00036 0.00005 0.00296 D97 -3.13708 0.00002 0.00002 -0.00034 -0.00033 -3.13740 D98 -3.13450 0.00002 0.00057 -0.00009 0.00048 -3.13402 D99 -0.00705 -0.00002 0.00006 0.00003 0.00009 -0.00695 D100 0.00535 0.00002 0.00019 -0.00024 -0.00005 0.00530 D101 -3.13785 -0.00001 -0.00014 0.00046 0.00032 -3.13752 D102 -0.76023 -0.00002 -0.00408 -0.00544 -0.00952 -0.76975 D103 -2.95264 0.00008 -0.00423 -0.00551 -0.00975 -2.96238 D104 1.25580 0.00001 -0.00386 -0.00552 -0.00938 1.24642 D105 1.32023 -0.00005 -0.00400 -0.00560 -0.00960 1.31063 D106 -0.87218 0.00004 -0.00415 -0.00567 -0.00982 -0.88200 D107 -2.94693 -0.00002 -0.00378 -0.00567 -0.00945 -2.95638 D108 -2.81660 -0.00007 -0.00364 -0.00545 -0.00908 -2.82568 D109 1.27418 0.00002 -0.00379 -0.00552 -0.00931 1.26487 D110 -0.80057 -0.00004 -0.00342 -0.00552 -0.00894 -0.80951 D111 -2.92888 -0.00036 0.00180 -0.00111 0.00068 -2.92819 D112 -0.89878 -0.00006 0.00128 -0.00111 0.00017 -0.89861 D113 1.21542 -0.00015 0.00090 -0.00108 -0.00018 1.21524 D114 1.24861 -0.00021 0.00229 -0.00065 0.00164 1.25026 D115 -3.00448 0.00008 0.00177 -0.00064 0.00113 -3.00335 D116 -0.89028 -0.00000 0.00140 -0.00062 0.00078 -0.88950 D117 -0.87127 -0.00021 0.00195 -0.00080 0.00116 -0.87011 D118 1.15883 0.00008 0.00144 -0.00079 0.00065 1.15947 D119 -3.01016 -0.00000 0.00106 -0.00077 0.00030 -3.00986 D120 -0.92865 0.00007 0.00033 0.00113 0.00146 -0.92719 D121 -3.02793 0.00007 0.00007 0.00100 0.00106 -3.02687 D122 1.16516 0.00007 -0.00001 0.00090 0.00089 1.16605 D123 1.09174 -0.00006 -0.00015 0.00087 0.00072 1.09245 D124 -1.00755 -0.00006 -0.00041 0.00074 0.00032 -1.00723 D125 -3.09764 -0.00006 -0.00049 0.00063 0.00015 -3.09749 D126 -3.07386 -0.00002 -0.00018 0.00086 0.00068 -3.07318 D127 1.11004 -0.00002 -0.00044 0.00073 0.00029 1.11033 D128 -0.98005 -0.00002 -0.00052 0.00063 0.00011 -0.97994 D129 0.99222 0.00002 -0.00063 -0.00093 -0.00156 0.99066 D130 3.07956 0.00002 -0.00079 -0.00115 -0.00195 3.07762 D131 -1.11845 0.00001 -0.00091 -0.00099 -0.00190 -1.12035 D132 -1.00304 0.00002 -0.00018 -0.00099 -0.00117 -1.00421 D133 1.08431 0.00003 -0.00035 -0.00122 -0.00156 1.08275 D134 -3.11370 0.00001 -0.00046 -0.00105 -0.00151 -3.11522 D135 -3.12283 -0.00004 -0.00066 -0.00110 -0.00175 -3.12458 D136 -1.03548 -0.00004 -0.00082 -0.00132 -0.00214 -1.03763 D137 1.04969 -0.00005 -0.00094 -0.00116 -0.00209 1.04760 D138 -0.68957 0.00002 0.00057 -0.00096 -0.00039 -0.68996 D139 2.44890 0.00002 0.00089 -0.00108 -0.00019 2.44871 D140 1.53553 -0.00002 0.00054 -0.00110 -0.00056 1.53497 D141 -1.60918 -0.00001 0.00085 -0.00121 -0.00036 -1.60954 D142 -2.68957 0.00001 0.00036 -0.00106 -0.00070 -2.69027 D143 0.44890 0.00002 0.00067 -0.00117 -0.00050 0.44840 D144 3.08540 0.00002 -0.00026 0.00004 -0.00023 3.08518 D145 0.97672 0.00001 -0.00020 0.00012 -0.00008 0.97664 D146 -1.10661 0.00001 -0.00023 0.00012 -0.00010 -1.10671 D147 -1.10737 0.00001 -0.00036 -0.00010 -0.00046 -1.10783 D148 3.06713 0.00001 -0.00030 -0.00001 -0.00031 3.06682 D149 0.98381 0.00000 -0.00033 -0.00001 -0.00034 0.98347 D150 0.98760 -0.00000 -0.00044 -0.00015 -0.00059 0.98701 D151 -1.12109 -0.00001 -0.00038 -0.00006 -0.00044 -1.12153 D152 3.07878 -0.00002 -0.00041 -0.00006 -0.00047 3.07831 D153 -2.99419 -0.00000 0.00004 -0.00016 -0.00012 -2.99431 D154 -0.92734 -0.00001 0.00009 -0.00039 -0.00030 -0.92764 D155 1.12414 -0.00001 -0.00006 -0.00041 -0.00047 1.12366 D156 -0.88093 0.00001 0.00017 -0.00022 -0.00004 -0.88097 D157 1.18592 -0.00000 0.00022 -0.00045 -0.00022 1.18570 D158 -3.04579 0.00000 0.00007 -0.00047 -0.00040 -3.04619 D159 1.18231 0.00001 0.00017 -0.00015 0.00003 1.18233 D160 -3.03403 -0.00000 0.00023 -0.00038 -0.00015 -3.03418 D161 -0.98256 -0.00000 0.00007 -0.00040 -0.00032 -0.98288 D162 1.07347 -0.00077 0.00377 0.00529 0.00907 1.08254 D163 3.13202 -0.00081 0.00402 0.00540 0.00942 3.14144 D164 -0.99481 -0.00058 0.00443 0.00579 0.01022 -0.98459 D165 -1.03036 -0.00009 0.00474 0.00612 0.01087 -1.01949 D166 1.02819 -0.00014 0.00498 0.00624 0.01121 1.03940 D167 -3.09864 0.00010 0.00540 0.00662 0.01202 -3.08663 D168 3.13219 -0.00015 0.00408 0.00581 0.00990 -3.14109 D169 -1.09244 -0.00019 0.00433 0.00593 0.01025 -1.08219 D170 1.06391 0.00005 0.00474 0.00631 0.01105 1.07496 D171 0.63255 -0.00001 -0.00150 0.00108 -0.00042 0.63214 D172 -2.51693 -0.00000 -0.00195 0.00117 -0.00078 -2.51770 D173 -1.45082 -0.00000 -0.00162 0.00132 -0.00031 -1.45113 D174 1.68288 -0.00000 -0.00207 0.00140 -0.00067 1.68221 D175 2.77584 0.00000 -0.00129 0.00132 0.00003 2.77587 D176 -0.37364 0.00000 -0.00174 0.00141 -0.00033 -0.37397 D177 2.65333 0.00016 -0.00234 -0.00351 -0.00586 2.64747 D178 0.51592 0.00002 -0.00274 -0.00376 -0.00651 0.50941 D179 -1.43197 0.00011 -0.00262 -0.00393 -0.00655 -1.43852 D180 -1.56026 -0.00021 -0.00185 -0.00307 -0.00492 -1.56518 D181 2.58552 -0.00036 -0.00226 -0.00331 -0.00557 2.57995 D182 0.63762 -0.00026 -0.00213 -0.00348 -0.00561 0.63201 D183 0.56025 0.00005 -0.00223 -0.00363 -0.00586 0.55439 D184 -1.57716 -0.00009 -0.00263 -0.00387 -0.00651 -1.58367 D185 2.75814 0.00000 -0.00251 -0.00405 -0.00655 2.75159 D186 -1.46778 -0.00003 0.00163 0.00360 0.00523 -1.46255 D187 0.53604 0.00005 0.00165 0.00333 0.00498 0.54102 D188 2.65133 -0.00008 0.00153 0.00351 0.00503 2.65636 D189 2.70308 0.00021 0.00172 0.00327 0.00500 2.70808 D190 -1.57628 0.00029 0.00174 0.00301 0.00475 -1.57153 D191 0.53900 0.00016 0.00162 0.00319 0.00480 0.54381 D192 0.56434 -0.00005 0.00149 0.00308 0.00457 0.56891 D193 2.56816 0.00003 0.00151 0.00281 0.00432 2.57248 D194 -1.59974 -0.00009 0.00139 0.00299 0.00438 -1.59536 D195 -0.75549 0.00001 0.00038 0.00009 0.00048 -0.75501 D196 -2.78693 0.00000 0.00040 0.00045 0.00085 -2.78608 D197 1.35763 0.00007 0.00047 0.00034 0.00082 1.35845 D198 1.40971 0.00003 0.00060 -0.00010 0.00051 1.41021 D199 -0.62174 0.00002 0.00062 0.00025 0.00088 -0.62085 D200 -2.76035 0.00009 0.00069 0.00015 0.00085 -2.75951 D201 -2.91815 -0.00002 0.00068 0.00024 0.00092 -2.91723 D202 1.33360 -0.00003 0.00070 0.00059 0.00129 1.33489 D203 -0.80502 0.00004 0.00077 0.00049 0.00126 -0.80376 D204 0.00295 0.00002 -0.00129 -0.00037 -0.00166 0.00129 D205 -3.13293 0.00005 -0.00060 -0.00004 -0.00064 -3.13357 D206 -3.13944 -0.00001 -0.00065 -0.00026 -0.00091 -3.14036 D207 0.00785 0.00001 0.00004 0.00007 0.00011 0.00796 D208 -0.00625 -0.00000 -0.00004 0.00039 0.00035 -0.00590 D209 3.13090 -0.00002 -0.00058 0.00013 -0.00045 3.13045 D210 -3.13631 0.00002 0.00037 0.00029 0.00067 -3.13564 D211 0.00084 0.00000 -0.00017 0.00004 -0.00013 0.00071 Item Value Threshold Converged? Maximum Force 0.002445 0.002500 YES RMS Force 0.000258 0.001667 YES Maximum Displacement 0.096023 0.010000 NO RMS Displacement 0.022935 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H36N7O16P3S)] Deg. of freedom 246 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -12.073550 -1.813687 -1.999314 2 15 0 0.791245 4.231500 -0.588705 3 15 0 3.316529 3.165116 -0.884592 4 15 0 8.078710 -1.736232 0.045977 5 8 0 1.885000 3.108619 -0.058341 6 8 0 -0.456954 4.089588 0.357979 7 8 0 4.192046 2.028465 -0.203942 8 8 0 6.531545 -2.150700 0.163999 9 8 0 0.303845 3.646903 -1.997591 10 8 0 4.005528 4.495922 -0.356471 11 8 0 8.759468 -2.750181 1.091435 12 8 0 8.460717 -2.357810 -1.391059 13 8 0 -1.391967 0.670229 2.562690 14 8 0 4.507143 -3.674139 -0.797064 15 8 0 4.066005 -0.561508 0.946648 16 8 0 1.432950 5.571885 -0.613656 17 8 0 3.051719 3.017203 -2.341900 18 8 0 8.406411 -0.304168 0.235734 19 8 0 -3.503226 -0.647037 1.286658 20 8 0 -8.830921 -0.429465 1.280653 21 7 0 -4.904126 0.912943 2.135135 22 7 0 -8.215871 -1.235409 -0.754990 23 7 0 -2.281918 -3.086417 0.217684 24 7 0 2.172948 -1.890044 0.656364 25 7 0 0.058355 -1.249062 1.068170 26 7 0 -0.634368 -4.526841 -0.553381 27 7 0 1.725376 -4.053188 -0.410401 28 6 0 -2.131938 2.330740 0.861117 29 6 0 -2.487352 1.408377 2.085725 30 6 0 -10.526327 -0.889141 -1.596269 31 6 0 -0.792240 2.985355 1.253417 32 6 0 -9.496150 -1.874324 -1.029632 33 6 0 -6.111998 0.115304 1.942826 34 6 0 4.583613 0.860683 -0.968803 35 6 0 -6.622284 0.143177 0.495018 36 6 0 -1.968281 1.529090 -0.442908 37 6 0 -3.211922 3.413999 0.685361 38 6 0 3.640629 -1.883517 0.692697 39 6 0 5.103752 -0.171802 0.022200 40 6 0 4.273817 -2.312580 -0.654437 41 6 0 5.559448 -1.476559 -0.655646 42 6 0 -3.670009 0.463519 1.796865 43 6 0 -7.990774 -0.528821 0.392459 44 6 0 -0.980688 -3.361234 0.040721 45 6 0 1.360154 -2.904370 0.187392 46 6 0 0.054871 -2.485440 0.447838 47 6 0 1.330078 -0.935572 1.181712 48 6 0 0.659495 -4.796760 -0.740417 49 1 0 -12.813529 -0.734156 -2.328854 50 1 0 1.099938 3.452231 -2.548350 51 1 0 3.337783 5.227552 -0.388212 52 1 0 8.970687 -2.287883 1.919709 53 1 0 9.267733 -1.944386 -1.741057 54 1 0 -1.176451 -0.074219 1.951805 55 1 0 3.616122 -4.098723 -0.779009 56 1 0 -4.984677 1.813229 2.585734 57 1 0 -7.507646 -1.236620 -1.475190 58 1 0 -2.952968 -3.774360 -0.090595 59 1 0 -2.604092 -2.217662 0.639164 60 1 0 -2.771079 2.075162 2.912442 61 1 0 -10.736697 -0.123414 -0.846281 62 1 0 -10.137098 -0.412460 -2.501112 63 1 0 -0.855206 3.440440 2.245501 64 1 0 0.018634 2.259972 1.255410 65 1 0 -9.322727 -2.696281 -1.731810 66 1 0 -9.868057 -2.296023 -0.092343 67 1 0 -6.890595 0.494361 2.606998 68 1 0 -5.889671 -0.914206 2.237688 69 1 0 3.728094 0.489251 -1.538811 70 1 0 5.378880 1.147288 -1.663814 71 1 0 -6.737743 1.186582 0.171567 72 1 0 -5.886096 -0.325065 -0.166787 73 1 0 -3.337064 4.013007 1.597193 74 1 0 -1.254357 0.708630 -0.319298 75 1 0 -1.609269 2.177558 -1.247096 76 1 0 -2.921022 1.093766 -0.760496 77 1 0 -2.939440 4.098156 -0.122539 78 1 0 -4.178718 2.966449 0.432319 79 1 0 3.976555 -2.554353 1.492852 80 1 0 5.917994 0.270087 0.600728 81 1 0 3.633896 -1.912545 -1.460440 82 1 0 5.958279 -1.338011 -1.664761 83 1 0 1.718612 -0.029870 1.622794 84 1 0 0.877933 -5.745313 -1.225896 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0787499 0.0212463 0.0179506 808 basis functions, 1584 primitive gaussians, 808 cartesian basis functions 200 alpha electrons 200 beta electrons nuclear repulsion energy 7630.8418239135 Hartrees. NAtoms= 84 NActive= 84 NUniq= 84 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) (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) (A) (A) (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= 9.98D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -3831.30211744 A.U. after 11 cycles Convg = 0.2388D-08 -V/T = 2.0071 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.004039650 RMS 0.000450558 Step number 104 out of a maximum of 457 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.04D+00 RLast= 8.85D-02 DXMaxT set to 1.25D-01 Eigenvalues --- 0.00011 0.00081 0.00093 0.00211 0.00246 Eigenvalues --- 0.00254 0.00269 0.00298 0.00373 0.00399 Eigenvalues --- 0.00438 0.00510 0.00612 0.00666 0.00736 Eigenvalues --- 0.00911 0.01094 0.01159 0.01342 0.01482 Eigenvalues --- 0.01610 0.01764 0.01904 0.02010 0.02110 Eigenvalues --- 0.02161 0.02191 0.02232 0.02374 0.02424 Eigenvalues --- 0.02537 0.02580 0.02673 0.02691 0.02840 Eigenvalues --- 0.02870 0.03009 0.03058 0.03237 0.03419 Eigenvalues --- 0.03613 0.03722 0.04062 0.04207 0.04320 Eigenvalues --- 0.04390 0.04507 0.04530 0.04620 0.04829 Eigenvalues --- 0.05019 0.05063 0.05191 0.05252 0.05306 Eigenvalues --- 0.05359 0.05382 0.05404 0.05446 0.05482 Eigenvalues --- 0.05509 0.05511 0.05564 0.05579 0.05647 Eigenvalues --- 0.05728 0.05780 0.05822 0.05971 0.06060 Eigenvalues --- 0.06081 0.06482 0.06739 0.06870 0.07444 Eigenvalues --- 0.07594 0.08526 0.09103 0.09133 0.09740 Eigenvalues --- 0.09787 0.09934 0.10212 0.10894 0.11619 Eigenvalues --- 0.12060 0.12215 0.12588 0.12948 0.12968 Eigenvalues --- 0.13210 0.13543 0.13716 0.13930 0.14014 Eigenvalues --- 0.14264 0.14303 0.14892 0.15224 0.15471 Eigenvalues --- 0.15694 0.15721 0.15836 0.15931 0.15947 Eigenvalues --- 0.15964 0.16000 0.16016 0.16022 0.16032 Eigenvalues --- 0.16044 0.16105 0.16133 0.16199 0.16260 Eigenvalues --- 0.16475 0.16605 0.16633 0.16788 0.17275 Eigenvalues --- 0.17537 0.17712 0.18303 0.18635 0.18984 Eigenvalues --- 0.20046 0.20232 0.20779 0.20922 0.21259 Eigenvalues --- 0.21639 0.21806 0.21958 0.22027 0.22133 Eigenvalues --- 0.22255 0.22430 0.22722 0.23063 0.23543 Eigenvalues --- 0.23844 0.24136 0.24583 0.24709 0.24870 Eigenvalues --- 0.24939 0.25227 0.25424 0.25566 0.25717 Eigenvalues --- 0.25890 0.26015 0.26131 0.26375 0.26514 Eigenvalues --- 0.26959 0.27043 0.27459 0.27553 0.27769 Eigenvalues --- 0.28043 0.28428 0.29438 0.30385 0.31603 Eigenvalues --- 0.33611 0.33885 0.33957 0.34105 0.34160 Eigenvalues --- 0.34182 0.34218 0.34255 0.34290 0.34337 Eigenvalues --- 0.34418 0.34441 0.34449 0.34494 0.34510 Eigenvalues --- 0.34536 0.34576 0.34625 0.34646 0.34676 Eigenvalues --- 0.34909 0.35178 0.35569 0.36016 0.36942 Eigenvalues --- 0.38365 0.38722 0.39319 0.40068 0.41602 Eigenvalues --- 0.42165 0.43308 0.43928 0.44243 0.45084 Eigenvalues --- 0.46258 0.47563 0.47684 0.48307 0.49943 Eigenvalues --- 0.50311 0.50935 0.51347 0.51647 0.52282 Eigenvalues --- 0.53049 0.53428 0.54226 0.55242 0.55731 Eigenvalues --- 0.57686 0.58689 0.60901 0.61148 0.61859 Eigenvalues --- 0.63581 0.64666 0.66179 0.68869 0.70278 Eigenvalues --- 0.71847 0.75376 0.76589 0.76943 0.78222 Eigenvalues --- 0.79708 0.88689 0.90419 0.92100 0.93595 Eigenvalues --- 0.94337 0.95791 0.98432 0.98922 1.00283 Eigenvalues --- 1.00447 1.01960 1.13036 1.22816 2.61903 Eigenvalues --- 28.050621000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.506 < 0.560 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.26644 -0.12742 -0.42478 0.16378 -0.05389 DIIS coeff's: 0.17588 Cosine: 0.920 > 0.620 Length: 0.837 GDIIS step was calculated using 6 of the last 52 vectors. Iteration 1 RMS(Cart)= 0.00624687 RMS(Int)= 0.00001644 Iteration 2 RMS(Cart)= 0.00005140 RMS(Int)= 0.00000213 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000213 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.49018 -0.00002 0.00001 0.00002 0.00003 3.49022 R2 2.55047 0.00000 -0.00002 0.00001 -0.00001 2.55046 R3 3.12717 0.00048 -0.00063 -0.00059 -0.00121 3.12595 R4 2.97255 -0.00047 0.00007 -0.00004 0.00003 2.97258 R5 3.02608 0.00015 0.00003 0.00017 0.00021 3.02629 R6 2.80867 -0.00001 0.00008 0.00012 0.00020 2.80886 R7 3.12529 -0.00019 0.00045 0.00017 0.00062 3.12591 R8 3.00091 -0.00033 -0.00006 -0.00027 -0.00033 3.00058 R9 3.00263 -0.00017 -0.00023 -0.00029 -0.00052 3.00211 R10 2.81293 0.00002 -0.00004 0.00001 -0.00002 2.81291 R11 3.03502 -0.00006 0.00004 0.00012 0.00016 3.03518 R12 3.03800 0.00009 0.00002 0.00009 0.00011 3.03811 R13 3.04555 0.00000 -0.00007 -0.00006 -0.00013 3.04541 R14 2.79922 -0.00003 -0.00001 -0.00001 -0.00002 2.79920 R15 2.76027 0.00020 -0.00015 -0.00040 -0.00056 2.75971 R16 2.73981 -0.00074 0.00007 0.00003 0.00010 2.73991 R17 2.71967 -0.00001 -0.00008 -0.00016 -0.00024 2.71943 R18 1.86595 0.00006 -0.00005 -0.00010 -0.00015 1.86581 R19 1.87281 -0.00009 0.00016 0.00036 0.00052 1.87332 R20 1.83641 -0.00003 0.00001 0.00002 0.00003 1.83644 R21 1.83672 -0.00003 0.00000 0.00002 0.00002 1.83675 R22 2.65386 0.00018 0.00003 0.00010 0.00013 2.65399 R23 1.86484 -0.00010 -0.00002 -0.00009 -0.00011 1.86472 R24 2.62436 0.00002 0.00003 0.00006 0.00009 2.62444 R25 1.86549 -0.00014 0.00002 -0.00003 -0.00001 1.86548 R26 2.66789 -0.00076 -0.00000 -0.00003 -0.00003 2.66786 R27 2.72762 -0.00049 0.00018 0.00029 0.00047 2.72809 R28 2.33093 0.00021 -0.00003 -0.00009 -0.00012 2.33081 R29 2.31798 -0.00004 0.00003 0.00002 0.00005 2.31803 R30 2.75937 -0.00011 0.00003 -0.00003 -0.00000 2.75936 R31 2.56297 -0.00009 0.00006 0.00010 0.00017 2.56313 R32 1.90857 0.00000 -0.00001 0.00001 0.00000 1.90857 R33 2.75327 -0.00004 0.00001 -0.00001 0.00000 2.75327 R34 2.58179 -0.00003 -0.00002 -0.00002 -0.00004 2.58175 R35 1.90878 -0.00002 -0.00000 0.00001 0.00001 1.90879 R36 2.53536 0.00013 0.00005 0.00006 0.00011 2.53547 R37 1.90723 -0.00002 -0.00001 -0.00002 -0.00003 1.90720 R38 1.92360 0.00002 -0.00007 -0.00010 -0.00017 1.92343 R39 2.77439 0.00011 0.00016 0.00011 0.00027 2.77466 R40 2.61126 0.00002 -0.00003 -0.00012 -0.00015 2.61111 R41 2.60305 0.00015 0.00003 0.00005 0.00008 2.60313 R42 2.61402 -0.00005 -0.00004 0.00001 -0.00004 2.61398 R43 2.48443 -0.00015 0.00001 0.00004 0.00005 2.48448 R44 2.55745 -0.00000 -0.00006 -0.00009 -0.00015 2.55730 R45 2.52257 0.00015 0.00003 0.00006 0.00009 2.52266 R46 2.54274 -0.00003 0.00004 0.00004 0.00008 2.54281 R47 2.53386 0.00011 -0.00004 -0.00006 -0.00010 2.53376 R48 2.97399 -0.00003 -0.00003 -0.00007 -0.00009 2.97389 R49 2.91362 -0.00003 0.00005 -0.00001 0.00004 2.91366 R50 2.90914 0.00004 -0.00006 0.00003 -0.00002 2.90912 R51 2.90963 0.00001 -0.00005 -0.00006 -0.00011 2.90952 R52 2.91219 0.00002 -0.00011 -0.00009 -0.00019 2.91199 R53 2.07746 -0.00002 0.00004 0.00000 0.00005 2.07751 R54 2.89870 0.00000 0.00002 0.00003 0.00004 2.89874 R55 2.06411 0.00000 -0.00002 0.00001 -0.00001 2.06410 R56 2.06790 0.00001 -0.00001 0.00001 0.00000 2.06791 R57 2.06603 0.00001 -0.00000 0.00004 0.00004 2.06607 R58 2.05599 -0.00003 0.00002 -0.00001 0.00001 2.05600 R59 2.06901 0.00001 0.00001 0.00005 0.00006 2.06907 R60 2.06548 -0.00001 -0.00001 -0.00007 -0.00008 2.06540 R61 2.90140 0.00002 -0.00003 0.00011 0.00008 2.90148 R62 2.06233 -0.00000 -0.00001 -0.00001 -0.00001 2.06232 R63 2.06687 -0.00000 0.00003 -0.00009 -0.00006 2.06681 R64 2.87751 -0.00010 -0.00013 0.00002 -0.00011 2.87740 R65 2.06559 0.00002 0.00001 0.00001 0.00002 2.06561 R66 2.06805 -0.00001 -0.00002 -0.00002 -0.00004 2.06801 R67 2.88755 -0.00000 -0.00003 -0.00003 -0.00006 2.88749 R68 2.07581 0.00001 0.00000 0.00001 0.00001 2.07582 R69 2.06941 -0.00001 -0.00001 0.00005 0.00004 2.06945 R70 2.06847 0.00003 -0.00000 0.00002 0.00002 2.06849 R71 2.06674 0.00002 -0.00001 0.00002 0.00002 2.06676 R72 2.06844 -0.00002 0.00002 -0.00002 0.00001 2.06845 R73 2.07518 -0.00001 0.00002 0.00004 0.00006 2.07524 R74 2.06579 0.00001 -0.00001 0.00000 -0.00001 2.06578 R75 2.06925 0.00001 -0.00001 -0.00001 -0.00002 2.06923 R76 2.92742 0.00023 0.00012 0.00002 0.00014 2.92757 R77 2.07278 0.00000 -0.00002 -0.00003 -0.00005 2.07273 R78 2.90890 0.00007 -0.00006 -0.00011 -0.00018 2.90873 R79 2.06400 0.00002 -0.00002 -0.00004 -0.00006 2.06394 R80 2.89799 0.00072 -0.00011 -0.00005 -0.00016 2.89783 R81 2.08656 -0.00001 -0.00000 -0.00004 -0.00004 2.08652 R82 2.06714 -0.00000 -0.00000 0.00002 0.00002 2.06716 R83 2.67591 -0.00017 0.00003 0.00004 0.00007 2.67598 R84 2.63689 0.00030 -0.00001 0.00001 -0.00000 2.63689 R85 2.04039 -0.00001 -0.00001 0.00002 0.00001 2.04039 R86 2.05551 -0.00001 0.00000 0.00000 0.00000 2.05551 A1 1.68322 0.00000 0.00004 0.00009 0.00012 1.68335 A2 1.84457 -0.00219 0.00002 -0.00001 0.00001 1.84459 A3 1.80846 0.00041 0.00053 -0.00001 0.00052 1.80898 A4 1.90917 0.00077 -0.00014 0.00019 0.00005 1.90922 A5 1.82869 -0.00034 -0.00042 -0.00002 -0.00044 1.82825 A6 2.01980 0.00115 0.00033 -0.00009 0.00025 2.02004 A7 2.03295 -0.00012 -0.00028 -0.00005 -0.00033 2.03262 A8 1.81175 -0.00251 -0.00045 -0.00023 -0.00068 1.81107 A9 1.81100 0.00191 -0.00006 -0.00004 -0.00010 1.81090 A10 1.90894 -0.00042 0.00012 -0.00027 -0.00014 1.90879 A11 1.79052 0.00058 0.00013 -0.00019 -0.00007 1.79045 A12 2.03374 0.00035 0.00010 0.00027 0.00037 2.03410 A13 2.07804 -0.00006 0.00007 0.00036 0.00044 2.07848 A14 1.76947 0.00001 0.00005 -0.00010 -0.00005 1.76942 A15 1.76637 0.00001 0.00006 -0.00007 -0.00001 1.76636 A16 2.04114 -0.00001 -0.00013 0.00012 -0.00001 2.04113 A17 1.80928 0.00001 -0.00021 0.00008 -0.00013 1.80916 A18 2.01835 0.00001 0.00013 -0.00005 0.00009 2.01844 A19 2.02045 -0.00002 0.00007 0.00000 0.00008 2.02053 A20 1.97013 0.00404 -0.00014 0.00037 0.00022 1.97036 A21 2.23863 -0.00370 0.00049 0.00027 0.00076 2.23939 A22 2.09359 -0.00092 0.00047 0.00002 0.00049 2.09408 A23 2.08053 -0.00009 0.00014 0.00020 0.00034 2.08087 A24 1.89370 -0.00003 0.00015 -0.00009 0.00007 1.89377 A25 1.89178 0.00012 -0.00014 0.00005 -0.00008 1.89170 A26 1.92439 0.00000 0.00010 -0.00016 -0.00007 1.92432 A27 1.93247 -0.00001 0.00003 -0.00007 -0.00004 1.93243 A28 1.93544 -0.00004 -0.00018 0.00007 -0.00010 1.93533 A29 1.84227 0.00003 -0.00010 0.00002 -0.00008 1.84219 A30 1.93290 0.00039 -0.00005 -0.00030 -0.00036 1.93254 A31 2.13986 0.00000 0.00003 -0.00003 -0.00000 2.13986 A32 2.07113 -0.00001 0.00000 0.00009 0.00009 2.07122 A33 2.07057 0.00000 -0.00002 0.00003 0.00001 2.07058 A34 2.12927 0.00001 -0.00003 0.00000 -0.00002 2.12924 A35 2.07281 0.00000 0.00004 0.00003 0.00007 2.07289 A36 2.07594 -0.00001 0.00004 0.00007 0.00011 2.07605 A37 2.05437 0.00005 0.00004 0.00006 0.00008 2.05445 A38 2.13696 -0.00000 -0.00020 -0.00015 -0.00037 2.13658 A39 2.09183 -0.00004 0.00014 0.00003 0.00015 2.09198 A40 2.21390 0.00111 -0.00028 -0.00025 -0.00053 2.21337 A41 2.21328 -0.00102 0.00035 0.00020 0.00055 2.21382 A42 1.85267 -0.00009 -0.00002 0.00001 -0.00001 1.85266 A43 1.82791 -0.00023 0.00003 -0.00004 -0.00001 1.82790 A44 2.07567 0.00001 -0.00001 0.00001 -0.00001 2.07566 A45 1.94663 -0.00011 0.00003 -0.00001 0.00002 1.94665 A46 1.82046 -0.00006 -0.00007 0.00010 0.00003 1.82049 A47 1.95838 -0.00019 -0.00029 -0.00012 -0.00041 1.95797 A48 1.92065 0.00023 0.00022 0.00013 0.00035 1.92100 A49 1.92223 0.00000 0.00011 0.00000 0.00011 1.92234 A50 1.91751 0.00006 -0.00010 -0.00009 -0.00019 1.91732 A51 1.92222 -0.00004 0.00013 -0.00002 0.00011 1.92233 A52 1.97815 -0.00009 -0.00031 0.00003 -0.00028 1.97787 A53 1.91770 -0.00010 0.00003 0.00009 0.00012 1.91782 A54 1.83869 0.00006 0.00018 -0.00016 0.00002 1.83871 A55 1.96796 0.00003 0.00017 -0.00007 0.00010 1.96805 A56 1.86291 0.00004 0.00003 0.00007 0.00010 1.86300 A57 1.89101 0.00008 -0.00009 0.00005 -0.00005 1.89096 A58 1.89834 0.00004 -0.00004 0.00010 0.00006 1.89840 A59 1.91710 -0.00001 -0.00004 -0.00019 -0.00023 1.91687 A60 1.91303 -0.00000 0.00006 0.00016 0.00021 1.91324 A61 1.90282 -0.00001 -0.00001 -0.00008 -0.00009 1.90273 A62 1.92447 -0.00001 0.00002 0.00013 0.00015 1.92462 A63 1.90804 -0.00000 0.00001 -0.00012 -0.00011 1.90793 A64 1.94383 0.00043 -0.00019 0.00002 -0.00017 1.94365 A65 1.82846 0.00011 -0.00001 0.00019 0.00018 1.82864 A66 1.91142 -0.00039 0.00011 0.00003 0.00014 1.91156 A67 1.93646 0.00028 -0.00014 0.00005 -0.00009 1.93638 A68 1.94442 -0.00045 0.00002 -0.00025 -0.00022 1.94419 A69 1.89525 0.00005 0.00021 -0.00001 0.00020 1.89544 A70 1.95858 -0.00005 0.00005 -0.00004 0.00001 1.95859 A71 1.88696 0.00003 -0.00010 0.00000 -0.00009 1.88686 A72 1.88235 0.00000 0.00010 -0.00003 0.00007 1.88243 A73 1.93011 0.00001 0.00001 0.00017 0.00017 1.93029 A74 1.91352 0.00002 -0.00007 -0.00014 -0.00021 1.91331 A75 1.89043 -0.00001 0.00001 0.00004 0.00004 1.89047 A76 1.97056 0.00002 0.00000 -0.00006 -0.00006 1.97050 A77 1.89681 -0.00001 -0.00004 0.00018 0.00015 1.89695 A78 1.88654 -0.00000 0.00005 -0.00030 -0.00025 1.88629 A79 1.90759 -0.00002 -0.00001 0.00008 0.00007 1.90766 A80 1.91651 -0.00001 0.00004 0.00003 0.00008 1.91658 A81 1.88377 0.00001 -0.00005 0.00007 0.00002 1.88379 A82 1.87032 -0.00038 -0.00029 0.00061 0.00032 1.87064 A83 1.91497 -0.00060 -0.00001 -0.00044 -0.00045 1.91453 A84 1.89690 0.00086 0.00012 -0.00009 0.00003 1.89693 A85 1.95663 -0.00032 -0.00012 -0.00030 -0.00042 1.95621 A86 1.92055 0.00050 0.00026 0.00040 0.00065 1.92121 A87 1.90348 -0.00003 0.00005 -0.00018 -0.00013 1.90335 A88 1.93153 -0.00005 0.00006 0.00007 0.00013 1.93166 A89 1.90693 0.00001 -0.00006 0.00003 -0.00002 1.90691 A90 1.91632 0.00001 0.00002 -0.00003 -0.00001 1.91631 A91 1.87951 0.00000 -0.00000 0.00011 0.00011 1.87962 A92 1.95354 0.00003 -0.00000 -0.00010 -0.00011 1.95344 A93 1.87429 -0.00000 -0.00002 -0.00008 -0.00010 1.87419 A94 1.94336 0.00005 -0.00007 0.00008 0.00001 1.94337 A95 1.92730 -0.00002 0.00012 0.00001 0.00014 1.92743 A96 1.93944 0.00000 -0.00009 -0.00000 -0.00009 1.93935 A97 1.88953 -0.00001 0.00014 -0.00003 0.00011 1.88964 A98 1.87798 -0.00002 -0.00008 -0.00002 -0.00010 1.87788 A99 1.88409 0.00000 -0.00003 -0.00004 -0.00007 1.88402 A100 1.94864 0.00000 0.00002 -0.00006 -0.00004 1.94860 A101 1.92820 -0.00001 -0.00000 -0.00005 -0.00005 1.92814 A102 1.93705 -0.00000 0.00003 0.00021 0.00024 1.93729 A103 1.87620 0.00000 -0.00006 -0.00002 -0.00008 1.87613 A104 1.89043 0.00000 -0.00002 -0.00007 -0.00009 1.89034 A105 1.88083 0.00000 0.00003 -0.00001 0.00002 1.88085 A106 1.88580 -0.00098 0.00031 0.00016 0.00047 1.88627 A107 1.86777 -0.00017 0.00019 0.00035 0.00054 1.86831 A108 1.92752 0.00030 -0.00010 -0.00010 -0.00020 1.92732 A109 1.96693 0.00110 -0.00020 -0.00019 -0.00039 1.96654 A110 1.89811 -0.00006 -0.00009 -0.00010 -0.00018 1.89792 A111 1.91750 -0.00020 -0.00010 -0.00011 -0.00022 1.91728 A112 1.93297 -0.00023 0.00002 0.00022 0.00024 1.93321 A113 1.84006 0.00016 -0.00027 -0.00031 -0.00058 1.83948 A114 1.88175 -0.00029 -0.00004 -0.00034 -0.00038 1.88138 A115 1.97063 -0.00026 0.00035 -0.00006 0.00029 1.97092 A116 1.90186 0.00029 -0.00011 0.00014 0.00003 1.90188 A117 1.93423 0.00031 0.00002 0.00033 0.00035 1.93458 A118 2.01477 -0.00007 -0.00008 -0.00023 -0.00030 2.01447 A119 1.97529 0.00018 0.00001 0.00004 0.00006 1.97534 A120 1.95801 0.00001 -0.00011 -0.00011 -0.00022 1.95779 A121 1.76436 0.00004 0.00008 -0.00006 0.00001 1.76437 A122 1.87293 -0.00001 0.00014 0.00025 0.00039 1.87332 A123 1.86270 -0.00017 -0.00001 0.00014 0.00013 1.86284 A124 1.92432 0.00014 -0.00009 0.00008 -0.00001 1.92431 A125 1.88646 0.00029 -0.00008 -0.00010 -0.00017 1.88629 A126 1.91606 -0.00011 0.00003 0.00007 0.00010 1.91616 A127 1.78601 -0.00051 -0.00005 -0.00027 -0.00032 1.78569 A128 1.98975 0.00014 0.00007 0.00009 0.00016 1.98991 A129 1.95566 0.00005 0.00010 0.00010 0.00020 1.95586 A130 2.12298 0.00014 -0.00005 0.00018 0.00013 2.12311 A131 2.12444 -0.00010 -0.00004 -0.00007 -0.00012 2.12432 A132 2.03576 -0.00004 0.00009 -0.00011 -0.00001 2.03575 A133 2.13790 0.00003 -0.00004 0.00002 -0.00002 2.13787 A134 2.12845 -0.00002 -0.00003 -0.00003 -0.00007 2.12838 A135 2.01681 -0.00001 0.00007 0.00001 0.00009 2.01690 A136 2.07432 0.00016 0.00007 -0.00004 0.00004 2.07435 A137 2.14679 -0.00011 -0.00012 -0.00004 -0.00016 2.14663 A138 2.06208 -0.00004 0.00005 0.00008 0.00013 2.06221 A139 2.23680 0.00018 -0.00002 -0.00009 -0.00011 2.23669 A140 1.84055 -0.00017 0.00004 0.00002 0.00006 1.84061 A141 2.20576 -0.00001 -0.00002 0.00007 0.00005 2.20582 A142 2.32345 -0.00031 0.00006 0.00010 0.00015 2.32360 A143 1.92804 0.00022 -0.00003 0.00002 -0.00001 1.92803 A144 2.03168 0.00009 -0.00003 -0.00011 -0.00015 2.03154 A145 1.97548 0.00028 -0.00003 -0.00001 -0.00003 1.97545 A146 2.11396 -0.00015 0.00008 -0.00009 -0.00001 2.11395 A147 2.19368 -0.00013 -0.00005 0.00010 0.00005 2.19372 A148 2.24449 0.00007 -0.00001 -0.00003 -0.00004 2.24445 A149 2.01919 -0.00004 -0.00001 -0.00002 -0.00003 2.01916 A150 2.01951 -0.00003 0.00002 0.00005 0.00007 2.01958 D1 3.04037 -0.00000 -0.00288 -0.00782 -0.01070 3.02967 D2 0.95910 -0.00001 -0.00282 -0.00767 -0.01049 0.94861 D3 -1.13757 0.00001 -0.00284 -0.00750 -0.01035 -1.14792 D4 -3.08301 -0.00160 -0.00072 0.00085 0.00013 -3.08287 D5 1.28182 -0.00060 -0.00047 0.00089 0.00041 1.28224 D6 -0.89742 -0.00112 -0.00038 0.00085 0.00047 -0.89695 D7 -0.28625 0.00020 0.00484 0.00247 0.00731 -0.27894 D8 1.61766 -0.00031 0.00527 0.00245 0.00772 1.62537 D9 -2.40160 0.00011 0.00479 0.00229 0.00708 -2.39452 D10 -0.91420 -0.00120 0.00021 0.00035 0.00056 -0.91365 D11 -2.84428 0.00116 0.00013 0.00037 0.00051 -2.84377 D12 1.18280 -0.00001 0.00025 0.00055 0.00081 1.18360 D13 3.13336 0.00068 -0.00072 -0.00107 -0.00179 3.13156 D14 1.26701 0.00025 -0.00069 -0.00078 -0.00147 1.26555 D15 -0.96779 -0.00065 -0.00081 -0.00104 -0.00185 -0.96964 D16 2.00069 -0.00273 -0.00332 -0.00196 -0.00528 1.99541 D17 -2.40083 -0.00127 -0.00349 -0.00214 -0.00562 -2.40645 D18 -0.09884 -0.00058 -0.00320 -0.00161 -0.00481 -0.10366 D19 -0.83729 -0.00101 0.00169 -0.00117 0.00052 -0.83677 D20 -2.71953 0.00091 0.00216 -0.00085 0.00131 -2.71822 D21 1.28841 -0.00006 0.00185 -0.00132 0.00053 1.28894 D22 -3.12033 -0.00004 -0.00111 -0.00138 -0.00250 -3.12282 D23 -1.25996 -0.00003 -0.00130 -0.00135 -0.00265 -1.26261 D24 0.95158 -0.00005 -0.00124 -0.00132 -0.00256 0.94902 D25 -1.79132 0.00000 0.00232 -0.00213 0.00019 -1.79113 D26 2.66534 -0.00001 0.00230 -0.00204 0.00026 2.66560 D27 0.43483 0.00000 0.00228 -0.00208 0.00020 0.43503 D28 2.80943 -0.00005 0.00026 -0.00140 -0.00115 2.80828 D29 -1.64488 -0.00004 0.00027 -0.00151 -0.00124 -1.64612 D30 0.58433 -0.00003 0.00033 -0.00150 -0.00118 0.58315 D31 -2.06835 0.00080 0.00146 0.00048 0.00194 -2.06641 D32 2.12019 0.00018 0.00173 0.00030 0.00202 2.12221 D33 0.09026 0.00025 0.00144 0.00020 0.00163 0.09190 D34 -2.90755 0.00097 -0.00482 -0.00284 -0.00766 -2.91521 D35 -0.77922 -0.00000 -0.00515 -0.00308 -0.00823 -0.78745 D36 1.30074 0.00012 -0.00503 -0.00361 -0.00863 1.29211 D37 -1.48505 -0.00018 -0.00003 0.00083 0.00080 -1.48425 D38 2.85909 0.00020 0.00011 0.00116 0.00127 2.86036 D39 0.72121 0.00002 0.00002 0.00105 0.00107 0.72227 D40 -1.29914 0.00003 -0.00252 -0.00078 -0.00330 -1.30245 D41 0.92010 -0.00009 -0.00251 -0.00078 -0.00329 0.91681 D42 2.95355 -0.00001 -0.00251 -0.00077 -0.00328 2.95026 D43 1.11763 -0.00009 -0.00001 -0.00043 -0.00044 1.11719 D44 3.13883 0.00005 0.00004 -0.00064 -0.00060 3.13823 D45 -1.03530 -0.00003 -0.00004 -0.00051 -0.00055 -1.03585 D46 -2.30290 -0.00056 0.00242 0.00299 0.00540 -2.29750 D47 -0.18042 0.00010 0.00245 0.00305 0.00550 -0.17492 D48 1.90623 -0.00006 0.00239 0.00306 0.00545 1.91168 D49 1.90814 -0.00062 -0.00217 -0.00360 -0.00576 1.90237 D50 -0.22881 -0.00028 -0.00244 -0.00345 -0.00589 -0.23470 D51 -2.29575 -0.00057 -0.00232 -0.00351 -0.00582 -2.30157 D52 -1.39401 0.00002 0.00076 -0.00271 -0.00196 -1.39597 D53 2.76972 0.00002 0.00079 -0.00290 -0.00210 2.76762 D54 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-0.00012 -0.00209 -0.00139 -0.00348 -2.82916 D109 1.26487 0.00006 -0.00202 -0.00147 -0.00349 1.26138 D110 -0.80951 -0.00008 -0.00202 -0.00153 -0.00355 -0.81306 D111 -2.92819 -0.00074 -0.00016 -0.00182 -0.00198 -2.93017 D112 -0.89861 -0.00017 -0.00038 -0.00154 -0.00192 -0.90053 D113 1.21524 -0.00023 -0.00018 -0.00170 -0.00188 1.21336 D114 1.25026 -0.00049 0.00018 -0.00174 -0.00156 1.24869 D115 -3.00335 0.00009 -0.00004 -0.00146 -0.00150 -3.00485 D116 -0.88950 0.00003 0.00015 -0.00161 -0.00146 -0.89096 D117 -0.87011 -0.00048 0.00002 -0.00166 -0.00164 -0.87175 D118 1.15947 0.00009 -0.00020 -0.00138 -0.00158 1.15789 D119 -3.00986 0.00003 -0.00001 -0.00153 -0.00154 -3.01141 D120 -0.92719 0.00010 0.00022 -0.00005 0.00017 -0.92702 D121 -3.02687 0.00010 0.00000 -0.00007 -0.00006 -3.02693 D122 1.16605 0.00011 0.00002 -0.00002 -0.00000 1.16604 D123 1.09245 -0.00008 0.00002 0.00000 0.00002 1.09248 D124 -1.00723 -0.00008 -0.00019 -0.00001 -0.00021 -1.00743 D125 -3.09749 -0.00007 -0.00018 0.00003 -0.00015 -3.09764 D126 -3.07318 -0.00003 0.00004 -0.00012 -0.00007 -3.07325 D127 1.11033 -0.00003 -0.00017 -0.00013 -0.00030 1.11003 D128 -0.97994 -0.00002 -0.00016 -0.00009 -0.00025 -0.98018 D129 0.99066 0.00007 -0.00054 -0.00057 -0.00110 0.98956 D130 3.07762 0.00007 -0.00060 -0.00067 -0.00126 3.07635 D131 -1.12035 0.00006 -0.00054 -0.00058 -0.00112 -1.12147 D132 -1.00421 -0.00002 -0.00052 -0.00071 -0.00123 -1.00544 D133 1.08275 -0.00002 -0.00058 -0.00081 -0.00139 1.08136 D134 -3.11522 -0.00003 -0.00053 -0.00072 -0.00125 -3.11646 D135 -3.12458 -0.00004 -0.00067 -0.00064 -0.00131 -3.12589 D136 -1.03763 -0.00004 -0.00073 -0.00074 -0.00147 -1.03910 D137 1.04760 -0.00005 -0.00068 -0.00065 -0.00133 1.04627 D138 -0.68996 0.00008 0.00034 -0.00095 -0.00061 -0.69057 D139 2.44871 0.00007 0.00047 -0.00089 -0.00042 2.44829 D140 1.53497 -0.00010 0.00009 -0.00089 -0.00081 1.53416 D141 -1.60954 -0.00010 0.00021 -0.00084 -0.00063 -1.61017 D142 -2.69027 0.00002 0.00016 -0.00082 -0.00066 -2.69093 D143 0.44840 0.00001 0.00028 -0.00077 -0.00048 0.44792 D144 3.08518 0.00002 -0.00049 -0.00107 -0.00156 3.08362 D145 0.97664 0.00001 -0.00041 -0.00116 -0.00157 0.97507 D146 -1.10671 0.00000 -0.00038 -0.00122 -0.00160 -1.10831 D147 -1.10783 0.00002 -0.00057 -0.00128 -0.00186 -1.10968 D148 3.06682 0.00001 -0.00049 -0.00138 -0.00187 3.06495 D149 0.98347 0.00000 -0.00046 -0.00144 -0.00190 0.98157 D150 0.98701 0.00000 -0.00055 -0.00140 -0.00195 0.98506 D151 -1.12153 -0.00001 -0.00046 -0.00150 -0.00196 -1.12349 D152 3.07831 -0.00002 -0.00043 -0.00156 -0.00199 3.07632 D153 -2.99431 0.00001 -0.00013 -0.00007 -0.00021 -2.99452 D154 -0.92764 -0.00000 -0.00014 0.00013 -0.00001 -0.92765 D155 1.12366 0.00001 -0.00018 0.00003 -0.00015 1.12351 D156 -0.88097 0.00001 -0.00019 0.00017 -0.00001 -0.88099 D157 1.18570 -0.00001 -0.00019 0.00037 0.00018 1.18588 D158 -3.04619 0.00000 -0.00023 0.00027 0.00004 -3.04615 D159 1.18233 0.00001 -0.00023 0.00032 0.00010 1.18243 D160 -3.03418 -0.00001 -0.00023 0.00052 0.00029 -3.03389 D161 -0.98288 -0.00000 -0.00028 0.00043 0.00015 -0.98273 D162 1.08254 -0.00135 0.00302 0.00211 0.00514 1.08768 D163 3.14144 -0.00148 0.00293 0.00183 0.00476 -3.13699 D164 -0.98459 -0.00104 0.00313 0.00231 0.00544 -0.97916 D165 -1.01949 -0.00018 0.00330 0.00243 0.00573 -1.01376 D166 1.03940 -0.00030 0.00321 0.00214 0.00535 1.04475 D167 -3.08663 0.00013 0.00340 0.00263 0.00603 -3.08060 D168 -3.14109 -0.00027 0.00314 0.00258 0.00572 -3.13537 D169 -1.08219 -0.00039 0.00305 0.00229 0.00534 -1.07686 D170 1.07496 0.00004 0.00324 0.00278 0.00602 1.08098 D171 0.63214 -0.00000 0.00008 -0.00175 -0.00167 0.63047 D172 -2.51770 -0.00001 0.00010 -0.00189 -0.00179 -2.51949 D173 -1.45113 0.00000 0.00012 -0.00190 -0.00178 -1.45292 D174 1.68221 0.00000 0.00014 -0.00204 -0.00190 1.68031 D175 2.77587 -0.00001 0.00015 -0.00182 -0.00167 2.77420 D176 -0.37397 -0.00001 0.00017 -0.00195 -0.00179 -0.37576 D177 2.64747 0.00024 -0.00138 -0.00147 -0.00285 2.64462 D178 0.50941 0.00002 -0.00140 -0.00136 -0.00276 0.50665 D179 -1.43852 0.00019 -0.00148 -0.00157 -0.00305 -1.44157 D180 -1.56518 -0.00044 -0.00100 -0.00116 -0.00216 -1.56734 D181 2.57995 -0.00066 -0.00102 -0.00105 -0.00207 2.57788 D182 0.63201 -0.00048 -0.00109 -0.00126 -0.00235 0.62966 D183 0.55439 0.00009 -0.00132 -0.00149 -0.00281 0.55158 D184 -1.58367 -0.00013 -0.00135 -0.00138 -0.00272 -1.58639 D185 2.75159 0.00004 -0.00142 -0.00159 -0.00301 2.74858 D186 -1.46255 -0.00001 0.00161 0.00264 0.00425 -1.45830 D187 0.54102 0.00012 0.00146 0.00243 0.00389 0.54491 D188 2.65636 -0.00008 0.00158 0.00242 0.00401 2.66037 D189 2.70808 0.00032 0.00155 0.00262 0.00416 2.71225 D190 -1.57153 0.00044 0.00140 0.00240 0.00380 -1.56773 D191 0.54381 0.00024 0.00152 0.00240 0.00392 0.54773 D192 0.56891 -0.00011 0.00142 0.00223 0.00365 0.57256 D193 2.57248 0.00002 0.00128 0.00202 0.00329 2.57577 D194 -1.59536 -0.00018 0.00140 0.00201 0.00341 -1.59195 D195 -0.75501 -0.00002 -0.00018 -0.00041 -0.00060 -0.75561 D196 -2.78608 -0.00005 -0.00003 -0.00034 -0.00036 -2.78645 D197 1.35845 0.00007 -0.00013 -0.00033 -0.00046 1.35799 D198 1.41021 0.00002 -0.00022 -0.00071 -0.00093 1.40929 D199 -0.62085 -0.00001 -0.00007 -0.00063 -0.00070 -0.62155 D200 -2.75951 0.00012 -0.00017 -0.00062 -0.00079 -2.76030 D201 -2.91723 -0.00003 -0.00004 -0.00041 -0.00045 -2.91768 D202 1.33489 -0.00006 0.00011 -0.00033 -0.00022 1.33467 D203 -0.80376 0.00006 0.00001 -0.00032 -0.00031 -0.80407 D204 0.00129 0.00002 -0.00007 -0.00141 -0.00149 -0.00020 D205 -3.13357 0.00003 0.00005 -0.00151 -0.00146 -3.13503 D206 -3.14036 0.00001 0.00018 -0.00074 -0.00056 -3.14091 D207 0.00796 0.00002 0.00031 -0.00083 -0.00053 0.00744 D208 -0.00590 -0.00001 -0.00024 0.00051 0.00027 -0.00563 D209 3.13045 -0.00002 -0.00034 0.00059 0.00025 3.13070 D210 -3.13564 -0.00000 -0.00014 0.00038 0.00024 -3.13540 D211 0.00071 -0.00001 -0.00023 0.00046 0.00022 0.00093 Item Value Threshold Converged? Maximum Force 0.004040 0.002500 NO RMS Force 0.000451 0.001667 YES Maximum Displacement 0.029284 0.010000 NO RMS Displacement 0.006240 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H36N7O16P3S)] Deg. of freedom 246 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -12.072155 -1.812243 -2.003806 2 15 0 0.790362 4.236146 -0.584983 3 15 0 3.313770 3.166291 -0.883787 4 15 0 8.077757 -1.732604 0.039471 5 8 0 1.881046 3.109173 -0.058997 6 8 0 -0.458827 4.092591 0.360168 7 8 0 4.186281 2.026521 -0.204906 8 8 0 6.531331 -2.149844 0.158598 9 8 0 0.301952 3.659146 -1.996773 10 8 0 4.003837 4.494264 -0.350782 11 8 0 8.760666 -2.743577 1.086497 12 8 0 8.460601 -2.356039 -1.396460 13 8 0 -1.389453 0.669712 2.562462 14 8 0 4.507488 -3.676104 -0.799179 15 8 0 4.068700 -0.566262 0.949391 16 8 0 1.434899 5.575383 -0.604034 17 8 0 3.050067 3.022786 -2.341724 18 8 0 8.402758 -0.299599 0.226662 19 8 0 -3.499472 -0.648179 1.284767 20 8 0 -8.827432 -0.435027 1.279763 21 7 0 -4.901779 0.909883 2.134728 22 7 0 -8.214591 -1.230503 -0.760645 23 7 0 -2.280916 -3.091915 0.227858 24 7 0 2.174098 -1.893426 0.658889 25 7 0 0.059837 -1.252438 1.072563 26 7 0 -0.633962 -4.531449 -0.546162 27 7 0 1.725802 -4.057176 -0.406114 28 6 0 -2.130102 2.330223 0.861499 29 6 0 -2.485411 1.407189 2.085570 30 6 0 -10.526980 -0.885746 -1.597314 31 6 0 -0.793593 2.989571 1.256815 32 6 0 -9.494060 -1.870908 -1.035595 33 6 0 -6.109130 0.111808 1.940976 34 6 0 4.571836 0.856694 -0.969796 35 6 0 -6.620637 0.143803 0.493638 36 6 0 -1.960525 1.528058 -0.441438 37 6 0 -3.212982 3.409929 0.682222 38 6 0 3.641973 -1.887391 0.693227 39 6 0 5.100469 -0.173219 0.019296 40 6 0 4.272663 -2.314849 -0.655675 41 6 0 5.557067 -1.477105 -0.659405 42 6 0 -3.667243 0.461677 1.796021 43 6 0 -7.988484 -0.529239 0.389840 44 6 0 -0.979833 -3.365827 0.047997 45 6 0 1.360956 -2.908083 0.191473 46 6 0 0.055892 -2.489292 0.453226 47 6 0 1.331657 -0.938665 1.184508 48 6 0 0.659791 -4.801116 -0.734659 49 1 0 -12.819292 -0.732058 -2.314492 50 1 0 1.097655 3.464659 -2.548023 51 1 0 3.336707 5.226912 -0.380477 52 1 0 8.971028 -2.279489 1.914007 53 1 0 9.266178 -1.940956 -1.747840 54 1 0 -1.175169 -0.076027 1.952814 55 1 0 3.617079 -4.101849 -0.778752 56 1 0 -4.983115 1.810182 2.585163 57 1 0 -7.507428 -1.227749 -1.481890 58 1 0 -2.952351 -3.778416 -0.082742 59 1 0 -2.602602 -2.220692 0.644369 60 1 0 -2.769878 2.073407 2.912523 61 1 0 -10.739049 -0.124142 -0.843622 62 1 0 -10.139367 -0.403654 -2.499983 63 1 0 -0.861229 3.446521 2.247754 64 1 0 0.019234 2.266391 1.262879 65 1 0 -9.319986 -2.690215 -1.740753 66 1 0 -9.863922 -2.296371 -0.099248 67 1 0 -6.887527 0.487916 2.607044 68 1 0 -5.885381 -0.918345 2.232382 69 1 0 3.711306 0.483508 -1.531068 70 1 0 5.360552 1.141763 -1.672822 71 1 0 -6.737246 1.188132 0.173591 72 1 0 -5.884503 -0.321603 -0.170260 73 1 0 -3.343202 4.008336 1.593773 74 1 0 -1.244276 0.709994 -0.315337 75 1 0 -1.601766 2.176971 -1.245393 76 1 0 -2.911052 1.089298 -0.760939 77 1 0 -2.939833 4.095196 -0.124507 78 1 0 -4.177521 2.959501 0.425738 79 1 0 3.978602 -2.560001 1.491559 80 1 0 5.915733 0.272016 0.593745 81 1 0 3.630441 -1.915681 -1.460245 82 1 0 5.953970 -1.337999 -1.669216 83 1 0 1.720578 -0.032660 1.624635 84 1 0 0.877863 -5.749848 -1.219956 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0786702 0.0212553 0.0179534 808 basis functions, 1584 primitive gaussians, 808 cartesian basis functions 200 alpha electrons 200 beta electrons nuclear repulsion energy 7630.7620857700 Hartrees. NAtoms= 84 NActive= 84 NUniq= 84 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) (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) (A) (A) (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= 9.98D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -3831.30212166 A.U. after 10 cycles Convg = 0.3791D-08 -V/T = 2.0071 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003482200 RMS 0.000368767 Step number 105 out of a maximum of 457 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.17D+00 RLast= 4.49D-02 DXMaxT set to 1.35D-01 Eigenvalues --- 0.00008 0.00040 0.00167 0.00209 0.00249 Eigenvalues --- 0.00256 0.00272 0.00298 0.00379 0.00404 Eigenvalues --- 0.00462 0.00553 0.00636 0.00670 0.00746 Eigenvalues --- 0.00944 0.01094 0.01174 0.01328 0.01463 Eigenvalues --- 0.01603 0.01779 0.01904 0.01995 0.02114 Eigenvalues --- 0.02161 0.02191 0.02232 0.02370 0.02427 Eigenvalues --- 0.02548 0.02577 0.02682 0.02705 0.02842 Eigenvalues --- 0.02907 0.03015 0.03044 0.03240 0.03439 Eigenvalues --- 0.03587 0.03738 0.04052 0.04201 0.04328 Eigenvalues --- 0.04393 0.04507 0.04531 0.04624 0.04858 Eigenvalues --- 0.05015 0.05066 0.05193 0.05265 0.05295 Eigenvalues --- 0.05360 0.05388 0.05402 0.05448 0.05482 Eigenvalues --- 0.05504 0.05509 0.05563 0.05580 0.05648 Eigenvalues --- 0.05729 0.05779 0.05818 0.05966 0.06066 Eigenvalues --- 0.06071 0.06482 0.06787 0.06878 0.07473 Eigenvalues --- 0.07599 0.08511 0.09095 0.09152 0.09737 Eigenvalues --- 0.09787 0.09928 0.10242 0.10897 0.11714 Eigenvalues --- 0.11995 0.12237 0.12611 0.12963 0.12988 Eigenvalues --- 0.13194 0.13536 0.13684 0.13943 0.14012 Eigenvalues --- 0.14276 0.14351 0.14985 0.15161 0.15528 Eigenvalues --- 0.15713 0.15748 0.15854 0.15924 0.15953 Eigenvalues --- 0.15972 0.16003 0.16017 0.16026 0.16032 Eigenvalues --- 0.16049 0.16105 0.16137 0.16200 0.16241 Eigenvalues --- 0.16526 0.16608 0.16632 0.16811 0.17287 Eigenvalues --- 0.17535 0.17753 0.18302 0.18632 0.19223 Eigenvalues --- 0.20106 0.20238 0.20887 0.20931 0.21275 Eigenvalues --- 0.21671 0.21930 0.21998 0.22086 0.22243 Eigenvalues --- 0.22315 0.22440 0.22791 0.23452 0.23594 Eigenvalues --- 0.23862 0.24181 0.24612 0.24738 0.24864 Eigenvalues --- 0.24954 0.25222 0.25413 0.25444 0.25807 Eigenvalues --- 0.25886 0.26032 0.26168 0.26381 0.26759 Eigenvalues --- 0.26956 0.27041 0.27487 0.27548 0.27911 Eigenvalues --- 0.28046 0.28428 0.29492 0.30345 0.31589 Eigenvalues --- 0.33773 0.33901 0.33961 0.34097 0.34160 Eigenvalues --- 0.34185 0.34217 0.34256 0.34290 0.34337 Eigenvalues --- 0.34429 0.34441 0.34452 0.34494 0.34509 Eigenvalues --- 0.34540 0.34578 0.34627 0.34656 0.34675 Eigenvalues --- 0.34903 0.35178 0.35582 0.36027 0.36914 Eigenvalues --- 0.38268 0.38725 0.39459 0.40092 0.41632 Eigenvalues --- 0.42209 0.43324 0.43998 0.44271 0.45354 Eigenvalues --- 0.46539 0.47573 0.48021 0.48326 0.49975 Eigenvalues --- 0.50283 0.50890 0.51297 0.51648 0.52254 Eigenvalues --- 0.53285 0.53465 0.54221 0.55253 0.55772 Eigenvalues --- 0.57559 0.58755 0.60865 0.61148 0.61836 Eigenvalues --- 0.63561 0.64636 0.66253 0.68942 0.70293 Eigenvalues --- 0.71722 0.75510 0.76580 0.76916 0.78123 Eigenvalues --- 0.80045 0.89438 0.90258 0.91934 0.93738 Eigenvalues --- 0.94530 0.95817 0.98609 0.99040 1.00262 Eigenvalues --- 1.00454 1.02017 1.12662 1.24933 2.65006 Eigenvalues --- 21.746911000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.138 < 0.410 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 0.92038 0.33279 -0.21498 -0.47593 -0.21587 DIIS coeff's: 0.31197 -0.08050 0.42214 Cosine: 0.573 > 0.490 Length: 1.361 GDIIS step was calculated using 8 of the last 53 vectors. Iteration 1 RMS(Cart)= 0.00432343 RMS(Int)= 0.00000542 Iteration 2 RMS(Cart)= 0.00000691 RMS(Int)= 0.00000514 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000514 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.49022 -0.00002 0.00004 -0.00005 -0.00002 3.49020 R2 2.55046 -0.00000 -0.00000 -0.00000 -0.00001 2.55045 R3 3.12595 0.00075 -0.00013 0.00052 0.00040 3.12635 R4 2.97258 -0.00045 0.00005 -0.00025 -0.00019 2.97239 R5 3.02629 0.00013 -0.00012 0.00040 0.00028 3.02658 R6 2.80886 -0.00004 -0.00006 0.00005 -0.00001 2.80886 R7 3.12591 -0.00016 -0.00012 0.00025 0.00013 3.12604 R8 3.00058 -0.00017 -0.00012 0.00014 0.00001 3.00059 R9 3.00211 -0.00005 0.00005 -0.00016 -0.00012 3.00199 R10 2.81291 -0.00004 0.00013 -0.00012 0.00000 2.81291 R11 3.03518 -0.00011 0.00007 -0.00019 -0.00012 3.03506 R12 3.03811 0.00005 -0.00004 0.00007 0.00003 3.03814 R13 3.04541 0.00004 -0.00018 0.00019 0.00002 3.04543 R14 2.79920 -0.00003 0.00000 -0.00000 0.00000 2.79920 R15 2.75971 0.00026 -0.00009 0.00037 0.00028 2.75999 R16 2.73991 -0.00070 0.00018 -0.00059 -0.00041 2.73950 R17 2.71943 0.00002 -0.00004 -0.00003 -0.00008 2.71935 R18 1.86581 0.00008 0.00010 -0.00008 0.00002 1.86582 R19 1.87332 -0.00023 0.00003 -0.00006 -0.00003 1.87329 R20 1.83644 -0.00005 0.00001 -0.00000 0.00001 1.83646 R21 1.83675 -0.00004 0.00001 -0.00000 0.00001 1.83676 R22 2.65399 0.00013 0.00004 0.00003 0.00007 2.65405 R23 1.86472 -0.00005 -0.00000 0.00006 0.00006 1.86478 R24 2.62444 0.00001 -0.00003 0.00001 -0.00002 2.62442 R25 1.86548 -0.00015 0.00002 -0.00011 -0.00009 1.86539 R26 2.66786 -0.00058 0.00012 -0.00008 0.00005 2.66791 R27 2.72809 -0.00047 0.00016 -0.00023 -0.00007 2.72802 R28 2.33081 0.00026 -0.00005 0.00010 0.00006 2.33087 R29 2.31803 -0.00007 0.00001 -0.00004 -0.00003 2.31801 R30 2.75936 -0.00012 -0.00001 -0.00007 -0.00009 2.75928 R31 2.56313 -0.00019 0.00012 -0.00019 -0.00007 2.56306 R32 1.90857 0.00000 -0.00000 0.00002 0.00002 1.90859 R33 2.75327 -0.00004 -0.00002 -0.00001 -0.00002 2.75325 R34 2.58175 -0.00003 0.00000 0.00001 0.00001 2.58176 R35 1.90879 -0.00003 0.00001 -0.00000 0.00001 1.90880 R36 2.53547 0.00006 0.00003 0.00001 0.00004 2.53551 R37 1.90720 -0.00001 -0.00001 0.00002 0.00001 1.90721 R38 1.92343 0.00007 -0.00001 0.00004 0.00003 1.92346 R39 2.77466 0.00004 -0.00010 -0.00001 -0.00011 2.77455 R40 2.61111 0.00002 0.00005 -0.00002 0.00002 2.61113 R41 2.60313 0.00010 0.00004 -0.00001 0.00003 2.60315 R42 2.61398 -0.00002 -0.00008 -0.00004 -0.00013 2.61385 R43 2.48448 -0.00009 -0.00004 0.00003 -0.00001 2.48447 R44 2.55730 0.00005 -0.00007 0.00001 -0.00006 2.55724 R45 2.52266 0.00011 0.00004 0.00005 0.00009 2.52275 R46 2.54281 -0.00004 0.00002 0.00002 0.00004 2.54285 R47 2.53376 0.00011 -0.00002 -0.00000 -0.00002 2.53374 R48 2.97389 -0.00005 0.00021 -0.00003 0.00018 2.97407 R49 2.91366 -0.00005 0.00013 -0.00029 -0.00016 2.91350 R50 2.90912 0.00004 -0.00002 0.00002 0.00000 2.90912 R51 2.90952 0.00003 -0.00003 0.00000 -0.00003 2.90949 R52 2.91199 0.00004 -0.00005 -0.00009 -0.00014 2.91185 R53 2.07751 -0.00002 0.00001 0.00003 0.00003 2.07755 R54 2.89874 -0.00001 0.00002 -0.00001 0.00001 2.89875 R55 2.06410 0.00001 -0.00000 0.00001 0.00001 2.06411 R56 2.06791 0.00001 -0.00000 0.00001 0.00000 2.06791 R57 2.06607 0.00002 -0.00004 0.00004 -0.00000 2.06607 R58 2.05600 -0.00003 0.00002 -0.00009 -0.00007 2.05592 R59 2.06907 0.00001 0.00003 -0.00000 0.00002 2.06909 R60 2.06540 -0.00000 -0.00003 -0.00000 -0.00003 2.06537 R61 2.90148 0.00001 -0.00001 -0.00002 -0.00002 2.90146 R62 2.06232 0.00000 -0.00000 0.00001 0.00000 2.06232 R63 2.06681 0.00000 -0.00001 0.00001 -0.00000 2.06681 R64 2.87740 -0.00006 -0.00007 0.00010 0.00003 2.87743 R65 2.06561 0.00002 -0.00002 0.00007 0.00005 2.06565 R66 2.06801 -0.00001 0.00001 0.00003 0.00003 2.06804 R67 2.88749 0.00001 -0.00002 0.00006 0.00004 2.88753 R68 2.07582 0.00001 0.00001 0.00001 0.00003 2.07585 R69 2.06945 -0.00001 0.00002 -0.00001 0.00001 2.06946 R70 2.06849 0.00002 0.00001 -0.00003 -0.00001 2.06847 R71 2.06676 0.00001 -0.00006 0.00008 0.00001 2.06677 R72 2.06845 -0.00002 0.00002 -0.00004 -0.00002 2.06843 R73 2.07524 -0.00001 0.00000 0.00003 0.00003 2.07527 R74 2.06578 0.00001 -0.00001 0.00001 0.00001 2.06579 R75 2.06923 0.00001 0.00003 -0.00001 0.00002 2.06926 R76 2.92757 0.00020 -0.00025 0.00024 -0.00001 2.92756 R77 2.07273 -0.00000 0.00005 -0.00003 0.00003 2.07276 R78 2.90873 0.00007 0.00005 -0.00003 0.00001 2.90873 R79 2.06394 0.00003 -0.00001 0.00002 0.00001 2.06395 R80 2.89783 0.00060 0.00006 0.00006 0.00011 2.89794 R81 2.08652 -0.00001 -0.00002 -0.00002 -0.00003 2.08648 R82 2.06716 -0.00001 0.00002 -0.00001 0.00000 2.06716 R83 2.67598 -0.00014 0.00001 -0.00001 0.00000 2.67599 R84 2.63689 0.00023 0.00000 -0.00005 -0.00005 2.63684 R85 2.04039 -0.00001 -0.00001 0.00001 0.00000 2.04040 R86 2.05551 -0.00001 0.00000 0.00001 0.00001 2.05553 A1 1.68335 -0.00000 0.00004 -0.00002 0.00001 1.68336 A2 1.84459 -0.00180 -0.00018 -0.00019 -0.00037 1.84422 A3 1.80898 0.00029 -0.00012 0.00009 -0.00003 1.80895 A4 1.90922 0.00069 0.00007 0.00003 0.00010 1.90933 A5 1.82825 -0.00025 0.00045 -0.00049 -0.00004 1.82821 A6 2.02004 0.00092 -0.00041 0.00075 0.00035 2.02039 A7 2.03262 -0.00011 0.00018 -0.00027 -0.00009 2.03253 A8 1.81107 -0.00193 -0.00008 -0.00019 -0.00027 1.81080 A9 1.81090 0.00157 -0.00005 -0.00002 -0.00007 1.81083 A10 1.90879 -0.00037 0.00014 0.00000 0.00015 1.90894 A11 1.79045 0.00042 0.00030 -0.00057 -0.00027 1.79018 A12 2.03410 0.00025 -0.00001 0.00022 0.00021 2.03432 A13 2.07848 -0.00004 -0.00028 0.00044 0.00016 2.07864 A14 1.76942 -0.00000 0.00022 -0.00006 0.00016 1.76958 A15 1.76636 0.00002 0.00014 -0.00007 0.00007 1.76643 A16 2.04113 -0.00001 -0.00034 0.00018 -0.00016 2.04097 A17 1.80916 0.00002 -0.00044 0.00014 -0.00030 1.80885 A18 2.01844 0.00001 0.00029 -0.00010 0.00019 2.01863 A19 2.02053 -0.00003 0.00011 -0.00008 0.00003 2.02055 A20 1.97036 0.00348 0.00004 0.00008 0.00012 1.97047 A21 2.23939 -0.00311 -0.00018 -0.00024 -0.00041 2.23898 A22 2.09408 -0.00093 0.00002 -0.00015 -0.00013 2.09395 A23 2.08087 -0.00014 -0.00017 0.00003 -0.00014 2.08072 A24 1.89377 -0.00002 -0.00003 -0.00004 -0.00007 1.89370 A25 1.89170 0.00013 -0.00010 0.00016 0.00006 1.89176 A26 1.92432 0.00001 0.00029 -0.00008 0.00021 1.92453 A27 1.93243 -0.00001 -0.00001 -0.00004 -0.00005 1.93238 A28 1.93533 0.00003 -0.00019 -0.00004 -0.00023 1.93510 A29 1.84219 0.00002 0.00006 -0.00004 0.00002 1.84221 A30 1.93254 0.00034 -0.00009 -0.00004 -0.00006 1.93248 A31 2.13986 0.00002 -0.00001 0.00006 0.00005 2.13991 A32 2.07122 -0.00001 0.00003 0.00000 0.00004 2.07125 A33 2.07058 -0.00000 -0.00003 0.00001 -0.00001 2.07057 A34 2.12924 0.00002 0.00002 0.00001 0.00003 2.12927 A35 2.07289 0.00000 0.00001 -0.00001 0.00001 2.07289 A36 2.07605 -0.00001 0.00005 -0.00006 -0.00001 2.07604 A37 2.05445 0.00002 0.00002 0.00009 0.00011 2.05456 A38 2.13658 0.00004 -0.00007 -0.00016 -0.00023 2.13635 A39 2.09198 -0.00006 -0.00001 0.00010 0.00010 2.09208 A40 2.21337 0.00076 0.00051 -0.00060 -0.00009 2.21327 A41 2.21382 -0.00070 -0.00053 0.00063 0.00010 2.21392 A42 1.85266 -0.00006 -0.00005 0.00004 -0.00000 1.85266 A43 1.82790 -0.00018 0.00002 0.00005 0.00007 1.82798 A44 2.07566 0.00002 -0.00006 0.00000 -0.00006 2.07561 A45 1.94665 -0.00012 0.00007 -0.00009 -0.00002 1.94663 A46 1.82049 -0.00008 0.00007 -0.00020 -0.00014 1.82035 A47 1.95797 -0.00012 0.00002 0.00008 0.00010 1.95807 A48 1.92100 0.00017 -0.00009 0.00012 0.00003 1.92103 A49 1.92234 -0.00000 0.00016 -0.00012 0.00004 1.92238 A50 1.91732 0.00008 -0.00008 0.00013 0.00005 1.91737 A51 1.92233 -0.00005 -0.00007 -0.00001 -0.00008 1.92225 A52 1.97787 -0.00008 0.00012 -0.00008 0.00004 1.97791 A53 1.91782 -0.00006 -0.00014 0.00020 0.00007 1.91788 A54 1.83871 0.00005 0.00000 0.00008 0.00008 1.83878 A55 1.96805 0.00001 -0.00004 -0.00008 -0.00013 1.96793 A56 1.86300 0.00003 0.00004 -0.00007 -0.00003 1.86297 A57 1.89096 0.00007 0.00003 -0.00004 -0.00001 1.89095 A58 1.89840 0.00004 0.00001 0.00007 0.00008 1.89848 A59 1.91687 -0.00001 -0.00009 0.00001 -0.00007 1.91680 A60 1.91324 -0.00000 0.00007 0.00001 0.00008 1.91332 A61 1.90273 -0.00001 0.00001 -0.00002 -0.00001 1.90272 A62 1.92462 -0.00001 0.00004 -0.00005 -0.00002 1.92461 A63 1.90793 -0.00000 -0.00004 -0.00003 -0.00007 1.90786 A64 1.94365 0.00045 0.00011 -0.00035 -0.00024 1.94342 A65 1.82864 0.00005 -0.00006 0.00009 0.00003 1.82867 A66 1.91156 -0.00035 0.00014 -0.00014 0.00000 1.91156 A67 1.93638 0.00021 -0.00016 0.00021 0.00005 1.93643 A68 1.94419 -0.00039 -0.00001 -0.00005 -0.00006 1.94413 A69 1.89544 0.00004 -0.00002 0.00026 0.00024 1.89568 A70 1.95859 -0.00006 0.00001 -0.00009 -0.00008 1.95851 A71 1.88686 0.00004 -0.00000 0.00005 0.00005 1.88691 A72 1.88243 0.00000 -0.00000 -0.00003 -0.00003 1.88240 A73 1.93029 0.00001 0.00003 0.00001 0.00004 1.93033 A74 1.91331 0.00003 -0.00006 0.00008 0.00002 1.91333 A75 1.89047 -0.00001 0.00003 -0.00002 0.00000 1.89048 A76 1.97050 0.00003 -0.00001 0.00012 0.00010 1.97061 A77 1.89695 -0.00001 0.00008 -0.00005 0.00004 1.89699 A78 1.88629 0.00000 -0.00011 -0.00001 -0.00012 1.88617 A79 1.90766 -0.00001 0.00006 -0.00007 -0.00001 1.90764 A80 1.91658 -0.00002 0.00001 -0.00001 0.00000 1.91659 A81 1.88379 0.00001 -0.00002 0.00001 -0.00001 1.88378 A82 1.87064 -0.00035 0.00051 0.00084 0.00135 1.87199 A83 1.91453 -0.00044 -0.00010 -0.00018 -0.00027 1.91425 A84 1.89693 0.00072 -0.00040 0.00032 -0.00008 1.89685 A85 1.95621 -0.00025 0.00013 -0.00030 -0.00016 1.95605 A86 1.92121 0.00038 -0.00019 -0.00034 -0.00053 1.92068 A87 1.90335 -0.00002 0.00003 -0.00032 -0.00029 1.90306 A88 1.93166 -0.00006 0.00010 -0.00005 0.00005 1.93171 A89 1.90691 0.00002 0.00003 0.00005 0.00008 1.90699 A90 1.91631 0.00001 -0.00000 0.00005 0.00005 1.91636 A91 1.87962 0.00000 0.00010 -0.00015 -0.00005 1.87957 A92 1.95344 0.00003 -0.00013 0.00008 -0.00005 1.95338 A93 1.87419 -0.00000 -0.00009 0.00001 -0.00008 1.87412 A94 1.94337 0.00005 0.00003 0.00002 0.00005 1.94342 A95 1.92743 -0.00003 0.00008 -0.00014 -0.00007 1.92737 A96 1.93935 0.00001 -0.00012 0.00003 -0.00010 1.93925 A97 1.88964 -0.00001 -0.00005 0.00015 0.00010 1.88974 A98 1.87788 -0.00002 0.00012 -0.00004 0.00008 1.87796 A99 1.88402 0.00001 -0.00005 -0.00001 -0.00006 1.88396 A100 1.94860 0.00001 0.00001 0.00009 0.00011 1.94870 A101 1.92814 -0.00001 0.00005 -0.00012 -0.00007 1.92807 A102 1.93729 -0.00001 -0.00001 0.00002 0.00001 1.93730 A103 1.87613 0.00001 0.00002 -0.00002 0.00000 1.87613 A104 1.89034 0.00001 -0.00000 -0.00002 -0.00003 1.89031 A105 1.88085 0.00001 -0.00008 0.00005 -0.00003 1.88081 A106 1.88627 -0.00069 -0.00017 0.00039 0.00020 1.88647 A107 1.86831 -0.00016 -0.00033 0.00033 0.00004 1.86834 A108 1.92732 0.00022 0.00012 -0.00025 -0.00014 1.92718 A109 1.96654 0.00080 0.00057 -0.00043 0.00014 1.96668 A110 1.89792 -0.00006 0.00000 -0.00010 -0.00009 1.89783 A111 1.91728 -0.00012 -0.00019 0.00006 -0.00014 1.91715 A112 1.93321 -0.00015 -0.00010 0.00082 0.00071 1.93392 A113 1.83948 0.00013 0.00014 -0.00017 0.00000 1.83948 A114 1.88138 -0.00023 0.00016 -0.00028 -0.00012 1.88126 A115 1.97092 -0.00024 -0.00042 -0.00050 -0.00093 1.96999 A116 1.90188 0.00023 0.00021 -0.00003 0.00019 1.90207 A117 1.93458 0.00025 0.00003 0.00017 0.00019 1.93477 A118 2.01447 -0.00006 0.00021 -0.00026 -0.00006 2.01440 A119 1.97534 0.00016 -0.00013 0.00014 -0.00000 1.97534 A120 1.95779 0.00000 0.00010 -0.00013 -0.00002 1.95777 A121 1.76437 0.00003 -0.00025 0.00023 0.00001 1.76438 A122 1.87332 -0.00001 -0.00001 0.00006 0.00006 1.87338 A123 1.86284 -0.00013 0.00003 0.00000 0.00002 1.86286 A124 1.92431 0.00009 0.00013 0.00009 0.00022 1.92453 A125 1.88629 0.00023 0.00002 0.00005 0.00006 1.88635 A126 1.91616 -0.00008 0.00000 0.00003 0.00004 1.91620 A127 1.78569 -0.00041 0.00007 -0.00026 -0.00017 1.78552 A128 1.98991 0.00012 -0.00013 0.00005 -0.00008 1.98983 A129 1.95586 0.00005 -0.00008 0.00002 -0.00007 1.95579 A130 2.12311 0.00010 -0.00003 0.00006 0.00003 2.12315 A131 2.12432 -0.00005 0.00004 0.00000 0.00004 2.12436 A132 2.03575 -0.00006 -0.00002 -0.00006 -0.00008 2.03567 A133 2.13787 0.00004 -0.00001 0.00007 0.00006 2.13794 A134 2.12838 -0.00001 -0.00001 -0.00000 -0.00001 2.12837 A135 2.01690 -0.00004 0.00001 -0.00007 -0.00005 2.01685 A136 2.07435 0.00011 0.00013 0.00005 0.00017 2.07453 A137 2.14663 -0.00004 -0.00014 -0.00003 -0.00017 2.14646 A138 2.06221 -0.00006 0.00001 -0.00002 -0.00000 2.06220 A139 2.23669 0.00010 0.00014 -0.00009 0.00005 2.23674 A140 1.84061 -0.00013 0.00000 -0.00000 -0.00000 1.84061 A141 2.20582 0.00003 -0.00014 0.00009 -0.00005 2.20577 A142 2.32360 -0.00023 -0.00010 0.00003 -0.00007 2.32353 A143 1.92803 0.00016 0.00001 -0.00001 0.00000 1.92803 A144 2.03154 0.00007 0.00009 -0.00002 0.00007 2.03161 A145 1.97545 0.00021 0.00001 -0.00008 -0.00007 1.97538 A146 2.11395 -0.00010 -0.00001 0.00012 0.00011 2.11406 A147 2.19372 -0.00010 -0.00000 -0.00004 -0.00004 2.19369 A148 2.24445 0.00006 0.00003 0.00003 0.00006 2.24450 A149 2.01916 -0.00004 -0.00003 -0.00004 -0.00007 2.01909 A150 2.01958 -0.00003 -0.00000 0.00001 0.00001 2.01959 D1 3.02967 0.00001 -0.00332 0.00105 -0.00226 3.02741 D2 0.94861 -0.00000 -0.00329 0.00102 -0.00226 0.94635 D3 -1.14792 0.00001 -0.00322 0.00104 -0.00218 -1.15010 D4 -3.08287 -0.00125 -0.00064 0.00064 0.00000 -3.08287 D5 1.28224 -0.00045 -0.00102 0.00121 0.00019 1.28242 D6 -0.89695 -0.00086 -0.00120 0.00146 0.00025 -0.89670 D7 -0.27894 0.00023 -0.00854 0.00950 0.00096 -0.27798 D8 1.62537 -0.00022 -0.00857 0.00934 0.00077 1.62614 D9 -2.39452 0.00010 -0.00824 0.00913 0.00088 -2.39364 D10 -0.91365 -0.00101 0.00131 -0.00170 -0.00039 -0.91404 D11 -2.84377 0.00094 0.00139 -0.00135 0.00004 -2.84374 D12 1.18360 0.00000 0.00141 -0.00175 -0.00033 1.18327 D13 3.13156 0.00061 0.00084 -0.00110 -0.00026 3.13131 D14 1.26555 0.00027 0.00057 -0.00042 0.00015 1.26570 D15 -0.96964 -0.00046 0.00086 -0.00094 -0.00008 -0.96973 D16 1.99541 -0.00219 0.00379 -0.00344 0.00035 1.99576 D17 -2.40645 -0.00097 0.00381 -0.00370 0.00010 -2.40635 D18 -0.10366 -0.00048 0.00368 -0.00343 0.00024 -0.10342 D19 -0.83677 -0.00078 -0.00121 -0.00000 -0.00121 -0.83798 D20 -2.71822 0.00067 -0.00120 0.00039 -0.00081 -2.71904 D21 1.28894 -0.00003 -0.00125 0.00027 -0.00098 1.28796 D22 -3.12282 -0.00003 -0.00234 0.00146 -0.00087 -3.12370 D23 -1.26261 -0.00001 -0.00270 0.00157 -0.00113 -1.26374 D24 0.94902 -0.00004 -0.00267 0.00153 -0.00114 0.94788 D25 -1.79113 0.00001 0.00409 -0.00135 0.00274 -1.78839 D26 2.66560 -0.00001 0.00400 -0.00130 0.00270 2.66830 D27 0.43503 0.00000 0.00401 -0.00124 0.00277 0.43780 D28 2.80828 -0.00004 -0.00085 0.00032 -0.00053 2.80775 D29 -1.64612 -0.00004 -0.00069 0.00027 -0.00043 -1.64655 D30 0.58315 -0.00003 -0.00059 0.00019 -0.00040 0.58275 D31 -2.06641 0.00065 0.00072 -0.00238 -0.00166 -2.06808 D32 2.12221 0.00013 0.00089 -0.00250 -0.00161 2.12060 D33 0.09190 0.00022 0.00088 -0.00279 -0.00191 0.08999 D34 -2.91521 0.00076 0.00708 -0.00631 0.00077 -2.91444 D35 -0.78745 -0.00002 0.00750 -0.00626 0.00124 -0.78621 D36 1.29211 0.00013 0.00724 -0.00655 0.00069 1.29280 D37 -1.48425 -0.00014 -0.00033 0.00024 -0.00008 -1.48433 D38 2.86036 0.00017 -0.00048 0.00047 -0.00002 2.86033 D39 0.72227 0.00002 -0.00039 0.00039 0.00000 0.72227 D40 -1.30245 0.00004 -0.00015 -0.00260 -0.00274 -1.30519 D41 0.91681 -0.00006 -0.00023 -0.00261 -0.00283 0.91397 D42 2.95026 0.00002 -0.00026 -0.00252 -0.00277 2.94749 D43 1.11719 -0.00008 0.00056 -0.00034 0.00021 1.11740 D44 3.13823 0.00003 0.00029 -0.00013 0.00018 3.13840 D45 -1.03585 -0.00001 0.00031 -0.00012 0.00019 -1.03565 D46 -2.29750 -0.00040 -0.00405 0.00440 0.00035 -2.29715 D47 -0.17492 0.00008 -0.00365 0.00430 0.00064 -0.17427 D48 1.91168 -0.00004 -0.00401 0.00443 0.00042 1.91210 D49 1.90237 -0.00050 0.00281 -0.00432 -0.00152 1.90086 D50 -0.23470 -0.00021 0.00329 -0.00408 -0.00079 -0.23549 D51 -2.30157 -0.00045 0.00310 -0.00405 -0.00095 -2.30252 D52 -1.39597 0.00002 -0.00130 0.00088 -0.00042 -1.39639 D53 2.76762 0.00003 -0.00142 0.00093 -0.00049 2.76713 D54 0.72746 0.00003 -0.00138 0.00094 -0.00043 0.72702 D55 1.80593 -0.00003 -0.00133 -0.00057 -0.00190 1.80403 D56 -0.31367 -0.00003 -0.00145 -0.00052 -0.00197 -0.31564 D57 -2.35383 -0.00003 -0.00140 -0.00051 -0.00191 -2.35574 D58 0.01727 -0.00001 0.00010 -0.00033 -0.00023 0.01704 D59 -3.12158 0.00001 -0.00022 -0.00005 -0.00027 -3.12185 D60 3.09858 0.00005 0.00012 0.00113 0.00125 3.09983 D61 -0.04027 0.00007 -0.00019 0.00140 0.00121 -0.03906 D62 1.42995 0.00004 0.00121 -0.00005 0.00116 1.43111 D63 -2.71981 0.00004 0.00125 -0.00006 0.00119 -2.71862 D64 -0.67921 0.00004 0.00128 -0.00008 0.00120 -0.67801 D65 -1.60311 0.00002 0.00025 0.00064 0.00089 -1.60221 D66 0.53031 0.00001 0.00029 0.00063 0.00092 0.53124 D67 2.57092 0.00002 0.00032 0.00062 0.00094 2.57185 D68 0.04607 0.00003 -0.00061 0.00080 0.00019 0.04626 D69 -3.08711 0.00003 -0.00060 0.00086 0.00026 -3.08685 D70 3.07894 0.00005 0.00035 0.00010 0.00046 3.07939 D71 -0.05424 0.00006 0.00036 0.00016 0.00053 -0.05371 D72 0.01047 -0.00001 -0.00115 0.00096 -0.00020 0.01028 D73 -3.13024 -0.00003 -0.00088 0.00071 -0.00018 -3.13041 D74 -3.11072 0.00002 0.00123 -0.00076 0.00047 -3.11025 D75 0.03176 -0.00000 0.00150 -0.00101 0.00049 0.03225 D76 2.90877 -0.00002 -0.00243 0.00184 -0.00058 2.90818 D77 0.84806 0.00015 -0.00225 0.00142 -0.00084 0.84723 D78 -1.28182 -0.00019 -0.00239 0.00170 -0.00069 -1.28251 D79 -0.33288 0.00001 -0.00349 0.00302 -0.00046 -0.33333 D80 -2.39358 0.00018 -0.00331 0.00261 -0.00071 -2.39429 D81 1.75972 -0.00015 -0.00345 0.00289 -0.00056 1.75916 D82 -0.08300 -0.00004 -0.00076 0.00074 -0.00002 -0.08302 D83 3.07071 -0.00002 -0.00080 0.00094 0.00014 3.07085 D84 -3.14127 -0.00002 0.00016 -0.00029 -0.00013 -3.14141 D85 0.01243 0.00000 0.00011 -0.00008 0.00003 0.01246 D86 -3.07439 -0.00006 0.00073 -0.00084 -0.00010 -3.07449 D87 0.07874 -0.00006 0.00086 -0.00103 -0.00016 0.07857 D88 -0.01614 0.00001 -0.00011 0.00011 -0.00000 -0.01614 D89 3.13699 0.00002 0.00002 -0.00008 -0.00006 3.13693 D90 -3.13897 0.00004 -0.00027 0.00052 0.00025 -3.13872 D91 -0.00384 0.00003 0.00002 0.00003 0.00005 -0.00379 D92 0.01234 -0.00003 0.00006 -0.00008 -0.00003 0.01231 D93 -3.14141 -0.00003 -0.00008 0.00012 0.00004 -3.14137 D94 3.13317 -0.00002 0.00063 -0.00055 0.00008 3.13325 D95 -0.00926 0.00000 0.00037 -0.00031 0.00006 -0.00920 D96 0.00294 -0.00003 -0.00006 -0.00017 -0.00023 0.00271 D97 -3.13761 0.00005 -0.00021 0.00045 0.00023 -3.13738 D98 -3.13388 0.00001 0.00013 -0.00002 0.00012 -3.13376 D99 -0.00679 -0.00002 0.00019 -0.00026 -0.00008 -0.00687 D100 0.00502 0.00004 -0.00022 0.00045 0.00023 0.00525 D101 -3.13762 -0.00004 -0.00007 -0.00017 -0.00023 -3.13785 D102 -0.77326 0.00004 0.00311 -0.00326 -0.00015 -0.77341 D103 -2.96591 0.00018 0.00324 -0.00340 -0.00016 -2.96607 D104 1.24284 0.00007 0.00320 -0.00326 -0.00005 1.24278 D105 1.30705 -0.00008 0.00336 -0.00349 -0.00013 1.30692 D106 -0.88559 0.00006 0.00348 -0.00363 -0.00015 -0.88574 D107 -2.96003 -0.00005 0.00345 -0.00348 -0.00004 -2.96007 D108 -2.82916 -0.00010 0.00321 -0.00336 -0.00015 -2.82930 D109 1.26138 0.00004 0.00334 -0.00350 -0.00016 1.26122 D110 -0.81306 -0.00007 0.00330 -0.00336 -0.00005 -0.81311 D111 -2.93017 -0.00059 0.00092 -0.00214 -0.00122 -2.93139 D112 -0.90053 -0.00012 0.00081 -0.00211 -0.00130 -0.90183 D113 1.21336 -0.00018 0.00067 -0.00168 -0.00101 1.21235 D114 1.24869 -0.00040 0.00077 -0.00205 -0.00128 1.24741 D115 -3.00485 0.00007 0.00066 -0.00203 -0.00136 -3.00621 D116 -0.89096 0.00001 0.00052 -0.00159 -0.00107 -0.89203 D117 -0.87175 -0.00039 0.00081 -0.00205 -0.00124 -0.87299 D118 1.15789 0.00008 0.00070 -0.00202 -0.00132 1.15657 D119 -3.01141 0.00002 0.00056 -0.00158 -0.00102 -3.01243 D120 -0.92702 0.00009 -0.00095 0.00072 -0.00022 -0.92724 D121 -3.02693 0.00009 -0.00096 0.00062 -0.00034 -3.02727 D122 1.16604 0.00010 -0.00086 0.00071 -0.00015 1.16589 D123 1.09248 -0.00009 -0.00075 0.00044 -0.00031 1.09217 D124 -1.00743 -0.00009 -0.00076 0.00034 -0.00042 -1.00786 D125 -3.09764 -0.00008 -0.00066 0.00043 -0.00024 -3.09788 D126 -3.07325 -0.00001 -0.00079 0.00052 -0.00027 -3.07352 D127 1.11003 -0.00001 -0.00080 0.00042 -0.00038 1.10964 D128 -0.98018 -0.00000 -0.00071 0.00051 -0.00020 -0.98038 D129 0.98956 0.00004 0.00042 -0.00067 -0.00025 0.98931 D130 3.07635 0.00004 0.00050 -0.00072 -0.00022 3.07613 D131 -1.12147 0.00004 0.00042 -0.00072 -0.00030 -1.12177 D132 -1.00544 -0.00001 0.00044 -0.00057 -0.00013 -1.00556 D133 1.08136 -0.00000 0.00052 -0.00062 -0.00010 1.08126 D134 -3.11646 -0.00001 0.00044 -0.00062 -0.00018 -3.11664 D135 -3.12589 -0.00003 0.00034 -0.00050 -0.00016 -3.12605 D136 -1.03910 -0.00002 0.00042 -0.00055 -0.00013 -1.03923 D137 1.04627 -0.00003 0.00034 -0.00055 -0.00021 1.04606 D138 -0.69057 0.00008 0.00066 -0.00096 -0.00030 -0.69086 D139 2.44829 0.00006 0.00098 -0.00124 -0.00025 2.44803 D140 1.53416 -0.00007 0.00068 -0.00097 -0.00029 1.53387 D141 -1.61017 -0.00009 0.00099 -0.00124 -0.00025 -1.61042 D142 -2.69093 0.00002 0.00072 -0.00114 -0.00042 -2.69135 D143 0.44792 0.00000 0.00104 -0.00141 -0.00037 0.44754 D144 3.08362 0.00002 -0.00035 0.00020 -0.00015 3.08347 D145 0.97507 0.00000 -0.00037 0.00019 -0.00018 0.97489 D146 -1.10831 -0.00000 -0.00038 0.00016 -0.00022 -1.10853 D147 -1.10968 0.00002 -0.00044 0.00025 -0.00019 -1.10987 D148 3.06495 0.00001 -0.00046 0.00024 -0.00023 3.06473 D149 0.98157 0.00000 -0.00048 0.00021 -0.00027 0.98131 D150 0.98506 0.00000 -0.00046 0.00017 -0.00029 0.98477 D151 -1.12349 -0.00001 -0.00049 0.00016 -0.00033 -1.12382 D152 3.07632 -0.00001 -0.00050 0.00013 -0.00037 3.07595 D153 -2.99452 0.00002 -0.00011 0.00026 0.00014 -2.99437 D154 -0.92765 -0.00000 0.00008 0.00008 0.00016 -0.92749 D155 1.12351 0.00001 -0.00001 0.00015 0.00014 1.12365 D156 -0.88099 0.00001 0.00003 0.00022 0.00025 -0.88073 D157 1.18588 -0.00001 0.00022 0.00005 0.00027 1.18614 D158 -3.04615 0.00001 0.00013 0.00012 0.00025 -3.04590 D159 1.18243 0.00000 0.00004 0.00020 0.00023 1.18266 D160 -3.03389 -0.00002 0.00023 0.00002 0.00025 -3.03364 D161 -0.98273 -0.00000 0.00014 0.00009 0.00023 -0.98250 D162 1.08768 -0.00106 -0.00221 0.00218 -0.00004 1.08764 D163 -3.13699 -0.00116 -0.00237 0.00220 -0.00017 -3.13716 D164 -0.97916 -0.00083 -0.00247 0.00205 -0.00043 -0.97958 D165 -1.01376 -0.00014 -0.00251 0.00203 -0.00049 -1.01425 D166 1.04475 -0.00023 -0.00267 0.00205 -0.00061 1.04414 D167 -3.08060 0.00009 -0.00277 0.00190 -0.00087 -3.08147 D168 -3.13537 -0.00021 -0.00250 0.00287 0.00036 -3.13501 D169 -1.07686 -0.00030 -0.00266 0.00289 0.00023 -1.07662 D170 1.08098 0.00002 -0.00277 0.00274 -0.00003 1.08095 D171 0.63047 0.00000 -0.00119 0.00099 -0.00019 0.63027 D172 -2.51949 -0.00000 -0.00120 0.00093 -0.00026 -2.51975 D173 -1.45292 0.00001 -0.00134 0.00105 -0.00028 -1.45320 D174 1.68031 0.00000 -0.00135 0.00099 -0.00036 1.67996 D175 2.77420 -0.00001 -0.00121 0.00109 -0.00013 2.77407 D176 -0.37576 -0.00001 -0.00122 0.00103 -0.00020 -0.37596 D177 2.64462 0.00019 0.00224 -0.00252 -0.00027 2.64435 D178 0.50665 0.00001 0.00246 -0.00270 -0.00024 0.50641 D179 -1.44157 0.00014 0.00253 -0.00282 -0.00029 -1.44186 D180 -1.56734 -0.00030 0.00215 -0.00207 0.00007 -1.56726 D181 2.57788 -0.00048 0.00236 -0.00226 0.00010 2.57798 D182 0.62966 -0.00035 0.00243 -0.00238 0.00006 0.62972 D183 0.55158 0.00009 0.00240 -0.00245 -0.00005 0.55153 D184 -1.58639 -0.00010 0.00262 -0.00264 -0.00002 -1.58641 D185 2.74858 0.00004 0.00269 -0.00275 -0.00007 2.74851 D186 -1.45830 -0.00002 -0.00169 0.00219 0.00050 -1.45781 D187 0.54491 0.00008 -0.00158 0.00215 0.00057 0.54548 D188 2.66037 -0.00007 -0.00171 0.00204 0.00033 2.66070 D189 2.71225 0.00023 -0.00142 0.00158 0.00016 2.71241 D190 -1.56773 0.00032 -0.00131 0.00154 0.00024 -1.56749 D191 0.54773 0.00017 -0.00143 0.00143 -0.00000 0.54773 D192 0.57256 -0.00009 -0.00141 0.00185 0.00045 0.57301 D193 2.57577 0.00000 -0.00129 0.00181 0.00052 2.57630 D194 -1.59195 -0.00014 -0.00142 0.00170 0.00028 -1.59167 D195 -0.75561 -0.00001 -0.00036 0.00044 0.00008 -0.75553 D196 -2.78645 -0.00002 -0.00055 0.00044 -0.00011 -2.78656 D197 1.35799 0.00007 -0.00039 0.00053 0.00013 1.35812 D198 1.40929 0.00002 -0.00033 0.00035 0.00001 1.40930 D199 -0.62155 0.00001 -0.00052 0.00035 -0.00018 -0.62173 D200 -2.76030 0.00010 -0.00037 0.00043 0.00006 -2.76024 D201 -2.91768 -0.00003 -0.00043 0.00051 0.00009 -2.91759 D202 1.33467 -0.00004 -0.00062 0.00051 -0.00011 1.33457 D203 -0.80407 0.00005 -0.00046 0.00060 0.00013 -0.80394 D204 -0.00020 0.00002 -0.00036 0.00019 -0.00017 -0.00036 D205 -3.13503 0.00003 -0.00066 0.00070 0.00004 -3.13499 D206 -3.14091 0.00000 -0.00009 -0.00006 -0.00015 -3.14106 D207 0.00744 0.00001 -0.00039 0.00045 0.00006 0.00750 D208 -0.00563 -0.00002 -0.00009 0.00004 -0.00005 -0.00568 D209 3.13070 -0.00003 0.00015 -0.00036 -0.00022 3.13049 D210 -3.13540 0.00000 -0.00013 0.00024 0.00011 -3.13528 D211 0.00093 -0.00001 0.00010 -0.00016 -0.00005 0.00088 Item Value Threshold Converged? Maximum Force 0.003482 0.002500 NO RMS Force 0.000369 0.001667 YES Maximum Displacement 0.022453 0.010000 NO RMS Displacement 0.004323 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H36N7O16P3S)] Deg. of freedom 246 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -12.074028 -1.810182 -1.997911 2 15 0 0.790711 4.235845 -0.587674 3 15 0 3.314983 3.166233 -0.883164 4 15 0 8.076853 -1.734984 0.044466 5 8 0 1.881329 3.109368 -0.059831 6 8 0 -0.459028 4.092117 0.356557 7 8 0 4.186819 2.027262 -0.202060 8 8 0 6.530123 -2.151485 0.161328 9 8 0 0.303637 3.657583 -1.999579 10 8 0 4.004197 4.494549 -0.350097 11 8 0 8.758167 -2.747132 1.091421 12 8 0 8.461348 -2.357703 -1.391343 13 8 0 -1.385922 0.668550 2.559309 14 8 0 4.506183 -3.674687 -0.801295 15 8 0 4.067888 -0.567682 0.952312 16 8 0 1.434860 5.575255 -0.607312 17 8 0 3.053089 3.021596 -2.341318 18 8 0 8.402111 -0.302208 0.232976 19 8 0 -3.496868 -0.649447 1.282868 20 8 0 -8.825183 -0.437614 1.284982 21 7 0 -4.898723 0.907397 2.135833 22 7 0 -8.215327 -1.229961 -0.757574 23 7 0 -2.282810 -3.087053 0.218143 24 7 0 2.172468 -1.892931 0.657328 25 7 0 0.058160 -1.251735 1.070191 26 7 0 -0.636040 -4.525967 -0.557749 27 7 0 1.723958 -4.053740 -0.413674 28 6 0 -2.129338 2.329620 0.859895 29 6 0 -2.482790 1.405768 2.084008 30 6 0 -10.528310 -0.884343 -1.592034 31 6 0 -0.792872 2.989450 1.254221 32 6 0 -9.495135 -1.870024 -1.031681 33 6 0 -6.106041 0.109192 1.942751 34 6 0 4.573736 0.857191 -0.965475 35 6 0 -6.619751 0.142851 0.496246 36 6 0 -1.960683 1.528278 -0.443668 37 6 0 -3.213026 3.408762 0.682248 38 6 0 3.640252 -1.887956 0.693138 39 6 0 5.100533 -0.173633 0.023671 40 6 0 4.272187 -2.313514 -0.655775 41 6 0 5.557258 -1.476679 -0.656566 42 6 0 -3.664476 0.459958 1.795224 43 6 0 -7.987620 -0.530370 0.393621 44 6 0 -0.981751 -3.361667 0.039019 45 6 0 1.359216 -2.905934 0.186491 46 6 0 0.054142 -2.486972 0.447784 47 6 0 1.330019 -0.938946 1.184375 48 6 0 0.657806 -4.796088 -0.745296 49 1 0 -12.822018 -0.729417 -2.304481 50 1 0 1.099907 3.463218 -2.550066 51 1 0 3.337353 5.227344 -0.381935 52 1 0 8.965614 -2.284584 1.920536 53 1 0 9.267339 -1.942417 -1.741549 54 1 0 -1.173729 -0.078266 1.950198 55 1 0 3.615479 -4.099793 -0.782813 56 1 0 -4.979927 1.807808 2.586095 57 1 0 -7.509078 -1.226310 -1.479716 58 1 0 -2.954604 -3.771998 -0.095112 59 1 0 -2.603982 -2.216375 0.636224 60 1 0 -2.766704 2.071484 2.911578 61 1 0 -10.739685 -0.123161 -0.837715 62 1 0 -10.141233 -0.401702 -2.494642 63 1 0 -0.860131 3.447007 2.244906 64 1 0 0.020090 2.266479 1.260075 65 1 0 -9.321866 -2.689080 -1.737346 66 1 0 -9.864230 -2.295793 -0.095188 67 1 0 -6.883612 0.484065 2.610484 68 1 0 -5.881390 -0.921240 2.232471 69 1 0 3.714253 0.484350 -1.528627 70 1 0 5.363896 1.141920 -1.667043 71 1 0 -6.737097 1.187533 0.177575 72 1 0 -5.884550 -0.321560 -0.169391 73 1 0 -3.342881 4.006606 1.594241 74 1 0 -1.243646 0.710709 -0.318911 75 1 0 -1.603512 2.177986 -1.247699 76 1 0 -2.911296 1.089037 -0.762215 77 1 0 -2.940966 4.094637 -0.124338 78 1 0 -4.177523 2.957913 0.426297 79 1 0 3.975536 -2.562306 1.490589 80 1 0 5.915331 0.270621 0.599545 81 1 0 3.631208 -1.912544 -1.460417 82 1 0 5.955332 -1.336095 -1.665711 83 1 0 1.718898 -0.034263 1.627254 84 1 0 0.875735 -5.743617 -1.233014 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0787204 0.0212575 0.0179564 808 basis functions, 1584 primitive gaussians, 808 cartesian basis functions 200 alpha electrons 200 beta electrons nuclear repulsion energy 7631.4502860065 Hartrees. NAtoms= 84 NActive= 84 NUniq= 84 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) (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) (A) (A) (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= 9.98D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -3831.30212594 A.U. after 9 cycles Convg = 0.8513D-08 -V/T = 2.0071 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001664671 RMS 0.000160116 Step number 106 out of a maximum of 457 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.67D+00 RLast= 1.18D-02 DXMaxT set to 1.35D-01 Eigenvalues --- 0.00004 0.00054 0.00169 0.00207 0.00249 Eigenvalues --- 0.00260 0.00272 0.00298 0.00395 0.00424 Eigenvalues --- 0.00478 0.00541 0.00643 0.00666 0.00746 Eigenvalues --- 0.00952 0.01052 0.01167 0.01326 0.01381 Eigenvalues --- 0.01625 0.01816 0.01904 0.01959 0.02110 Eigenvalues --- 0.02161 0.02198 0.02232 0.02345 0.02429 Eigenvalues --- 0.02532 0.02555 0.02673 0.02704 0.02846 Eigenvalues --- 0.02912 0.02940 0.03025 0.03240 0.03438 Eigenvalues --- 0.03551 0.03738 0.04039 0.04182 0.04349 Eigenvalues --- 0.04398 0.04506 0.04529 0.04628 0.04872 Eigenvalues --- 0.05009 0.05067 0.05184 0.05258 0.05283 Eigenvalues --- 0.05357 0.05390 0.05417 0.05455 0.05481 Eigenvalues --- 0.05507 0.05508 0.05568 0.05583 0.05645 Eigenvalues --- 0.05739 0.05774 0.05847 0.05988 0.06051 Eigenvalues --- 0.06080 0.06496 0.06798 0.06925 0.07481 Eigenvalues --- 0.07602 0.08499 0.09104 0.09123 0.09719 Eigenvalues --- 0.09784 0.09879 0.10069 0.10897 0.11692 Eigenvalues --- 0.11907 0.12244 0.12634 0.12944 0.12971 Eigenvalues --- 0.13202 0.13533 0.13692 0.13902 0.14023 Eigenvalues --- 0.14270 0.14316 0.14791 0.15172 0.15531 Eigenvalues --- 0.15709 0.15823 0.15857 0.15924 0.15953 Eigenvalues --- 0.15970 0.16004 0.16016 0.16030 0.16037 Eigenvalues --- 0.16049 0.16102 0.16139 0.16220 0.16255 Eigenvalues --- 0.16500 0.16621 0.16698 0.16880 0.17236 Eigenvalues --- 0.17529 0.17677 0.18311 0.18638 0.19132 Eigenvalues --- 0.20085 0.20265 0.20891 0.20911 0.21265 Eigenvalues --- 0.21652 0.21904 0.21980 0.22077 0.22204 Eigenvalues --- 0.22312 0.22557 0.22804 0.23447 0.23742 Eigenvalues --- 0.24025 0.24369 0.24715 0.24844 0.24922 Eigenvalues --- 0.25117 0.25217 0.25403 0.25730 0.25762 Eigenvalues --- 0.25962 0.26035 0.26371 0.26424 0.26909 Eigenvalues --- 0.27008 0.27440 0.27530 0.27704 0.28044 Eigenvalues --- 0.28381 0.29456 0.29504 0.31147 0.33014 Eigenvalues --- 0.33837 0.33947 0.34017 0.34122 0.34163 Eigenvalues --- 0.34210 0.34247 0.34288 0.34306 0.34341 Eigenvalues --- 0.34432 0.34443 0.34450 0.34495 0.34509 Eigenvalues --- 0.34572 0.34619 0.34640 0.34674 0.34771 Eigenvalues --- 0.34895 0.35176 0.35562 0.36006 0.36859 Eigenvalues --- 0.38072 0.38719 0.39705 0.40144 0.41601 Eigenvalues --- 0.42078 0.43363 0.44027 0.44283 0.45517 Eigenvalues --- 0.46812 0.47616 0.48281 0.48573 0.49647 Eigenvalues --- 0.50222 0.50836 0.51368 0.51651 0.52225 Eigenvalues --- 0.53387 0.53793 0.54334 0.55265 0.55936 Eigenvalues --- 0.56612 0.58368 0.60669 0.61112 0.61900 Eigenvalues --- 0.63549 0.64707 0.66431 0.68771 0.70250 Eigenvalues --- 0.71346 0.75450 0.76571 0.76913 0.78123 Eigenvalues --- 0.80336 0.87707 0.89818 0.91540 0.93585 Eigenvalues --- 0.94366 0.95814 0.98612 0.99113 1.00242 Eigenvalues --- 1.00440 1.01910 1.09783 1.17042 2.61062 Eigenvalues --- 15.402491000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 2.45379 -1.93528 1.49951 -0.74539 -0.40593 DIIS coeff's: -0.17241 0.18665 -0.17521 0.29427 Cosine: 0.763 > 0.500 Length: 1.252 GDIIS step was calculated using 9 of the last 54 vectors. Iteration 1 RMS(Cart)= 0.01709288 RMS(Int)= 0.00006810 Iteration 2 RMS(Cart)= 0.00029864 RMS(Int)= 0.00000939 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000939 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.49020 -0.00002 0.00001 -0.00011 -0.00010 3.49010 R2 2.55045 -0.00000 0.00000 -0.00005 -0.00004 2.55041 R3 3.12635 0.00079 -0.00049 0.00019 -0.00031 3.12604 R4 2.97239 -0.00023 -0.00025 0.00002 -0.00023 2.97216 R5 3.02658 0.00004 0.00054 0.00031 0.00084 3.02742 R6 2.80886 -0.00005 0.00013 0.00004 0.00016 2.80902 R7 3.12604 -0.00011 0.00067 0.00032 0.00099 3.12703 R8 3.00059 0.00001 -0.00019 0.00024 0.00004 3.00064 R9 3.00199 0.00002 -0.00033 -0.00021 -0.00054 3.00145 R10 2.81291 -0.00007 -0.00018 -0.00021 -0.00039 2.81253 R11 3.03506 -0.00005 -0.00006 0.00005 -0.00001 3.03504 R12 3.03814 0.00003 0.00003 0.00020 0.00022 3.03837 R13 3.04543 0.00002 -0.00009 0.00017 0.00008 3.04551 R14 2.79920 -0.00004 -0.00002 -0.00003 -0.00005 2.79916 R15 2.75999 0.00015 -0.00014 0.00004 -0.00010 2.75989 R16 2.73950 -0.00039 -0.00058 -0.00030 -0.00088 2.73862 R17 2.71935 0.00004 -0.00016 0.00003 -0.00013 2.71923 R18 1.86582 0.00004 -0.00023 -0.00014 -0.00037 1.86545 R19 1.87329 -0.00024 0.00018 -0.00026 -0.00008 1.87321 R20 1.83646 -0.00005 0.00005 -0.00005 -0.00000 1.83645 R21 1.83676 -0.00005 0.00004 -0.00005 -0.00001 1.83675 R22 2.65405 0.00002 0.00023 -0.00015 0.00008 2.65414 R23 1.86478 -0.00001 0.00005 0.00000 0.00005 1.86483 R24 2.62442 0.00001 0.00002 0.00008 0.00009 2.62452 R25 1.86539 -0.00011 -0.00017 -0.00011 -0.00028 1.86511 R26 2.66791 -0.00018 -0.00008 -0.00009 -0.00018 2.66773 R27 2.72802 -0.00027 0.00025 -0.00048 -0.00024 2.72778 R28 2.33087 0.00015 0.00000 0.00011 0.00011 2.33098 R29 2.31801 -0.00006 0.00000 -0.00004 -0.00004 2.31797 R30 2.75928 -0.00010 -0.00008 -0.00014 -0.00023 2.75905 R31 2.56306 -0.00018 -0.00008 -0.00024 -0.00032 2.56274 R32 1.90859 -0.00001 0.00004 -0.00001 0.00003 1.90862 R33 2.75325 -0.00004 0.00006 -0.00006 -0.00000 2.75325 R34 2.58176 -0.00003 -0.00003 -0.00003 -0.00006 2.58171 R35 1.90880 -0.00003 0.00002 -0.00005 -0.00003 1.90878 R36 2.53551 -0.00005 0.00000 -0.00009 -0.00009 2.53542 R37 1.90721 -0.00001 -0.00001 -0.00000 -0.00001 1.90720 R38 1.92346 0.00006 -0.00007 0.00004 -0.00003 1.92343 R39 2.77455 -0.00003 0.00016 0.00010 0.00026 2.77481 R40 2.61113 -0.00000 -0.00009 -0.00006 -0.00015 2.61099 R41 2.60315 0.00001 0.00010 -0.00010 -0.00000 2.60315 R42 2.61385 0.00005 -0.00006 0.00006 0.00000 2.61386 R43 2.48447 0.00002 0.00006 0.00008 0.00014 2.48461 R44 2.55724 0.00007 -0.00012 0.00015 0.00003 2.55727 R45 2.52275 0.00002 0.00011 -0.00005 0.00006 2.52281 R46 2.54285 -0.00003 0.00013 -0.00004 0.00009 2.54294 R47 2.53374 0.00007 -0.00010 0.00009 -0.00001 2.53373 R48 2.97407 -0.00009 -0.00013 -0.00018 -0.00032 2.97376 R49 2.91350 -0.00004 -0.00019 -0.00030 -0.00049 2.91301 R50 2.90912 0.00004 -0.00002 0.00004 0.00002 2.90913 R51 2.90949 0.00004 -0.00008 0.00006 -0.00002 2.90947 R52 2.91185 0.00004 -0.00028 0.00007 -0.00020 2.91165 R53 2.07755 -0.00003 0.00011 -0.00003 0.00008 2.07762 R54 2.89875 -0.00001 0.00003 -0.00002 0.00001 2.89876 R55 2.06411 0.00001 -0.00003 0.00003 -0.00000 2.06411 R56 2.06791 0.00001 -0.00001 0.00002 0.00002 2.06793 R57 2.06607 0.00002 0.00009 0.00008 0.00017 2.06623 R58 2.05592 -0.00003 -0.00013 -0.00003 -0.00016 2.05576 R59 2.06909 0.00000 0.00004 -0.00000 0.00004 2.06913 R60 2.06537 0.00000 -0.00005 0.00000 -0.00005 2.06532 R61 2.90146 0.00001 -0.00002 0.00006 0.00004 2.90150 R62 2.06232 0.00000 0.00000 0.00001 0.00001 2.06234 R63 2.06681 -0.00000 -0.00001 -0.00001 -0.00002 2.06679 R64 2.87743 0.00003 0.00001 0.00006 0.00007 2.87750 R65 2.06565 0.00001 0.00013 0.00005 0.00018 2.06584 R66 2.06804 -0.00001 -0.00006 -0.00001 -0.00007 2.06797 R67 2.88753 0.00001 0.00002 0.00002 0.00004 2.88757 R68 2.07585 0.00001 0.00005 -0.00001 0.00004 2.07589 R69 2.06946 -0.00001 0.00003 -0.00002 0.00001 2.06947 R70 2.06847 0.00002 0.00003 -0.00001 0.00002 2.06849 R71 2.06677 0.00001 0.00009 0.00007 0.00016 2.06694 R72 2.06843 -0.00001 -0.00001 -0.00005 -0.00006 2.06836 R73 2.07527 -0.00002 0.00008 0.00001 0.00009 2.07536 R74 2.06579 0.00001 -0.00000 0.00003 0.00003 2.06582 R75 2.06926 0.00000 -0.00005 -0.00003 -0.00008 2.06918 R76 2.92756 0.00009 0.00031 0.00048 0.00079 2.92835 R77 2.07276 -0.00001 -0.00004 -0.00008 -0.00012 2.07264 R78 2.90873 0.00005 -0.00020 0.00004 -0.00016 2.90858 R79 2.06395 0.00003 -0.00003 0.00004 0.00001 2.06396 R80 2.89794 0.00025 -0.00007 -0.00002 -0.00008 2.89786 R81 2.08648 -0.00001 -0.00006 -0.00000 -0.00006 2.08642 R82 2.06716 -0.00001 -0.00000 -0.00003 -0.00004 2.06712 R83 2.67599 -0.00005 0.00015 -0.00007 0.00008 2.67607 R84 2.63684 0.00009 -0.00005 -0.00002 -0.00007 2.63677 R85 2.04040 -0.00001 0.00003 0.00000 0.00003 2.04043 R86 2.05553 -0.00001 0.00003 -0.00002 0.00001 2.05554 A1 1.68336 -0.00001 0.00011 -0.00007 0.00004 1.68340 A2 1.84422 -0.00069 -0.00054 0.00011 -0.00042 1.84380 A3 1.80895 0.00009 0.00073 0.00008 0.00081 1.80976 A4 1.90933 0.00032 0.00026 -0.00001 0.00025 1.90958 A5 1.82821 -0.00011 -0.00093 -0.00086 -0.00179 1.82642 A6 2.02039 0.00033 0.00121 0.00067 0.00188 2.02227 A7 2.03253 -0.00003 -0.00078 -0.00004 -0.00083 2.03170 A8 1.81080 -0.00055 -0.00128 0.00011 -0.00117 1.80963 A9 1.81083 0.00072 -0.00009 0.00018 0.00009 1.81092 A10 1.90894 -0.00027 0.00014 -0.00014 -0.00001 1.90893 A11 1.79018 0.00005 -0.00085 -0.00061 -0.00146 1.78872 A12 2.03432 0.00006 0.00095 0.00012 0.00106 2.03538 A13 2.07864 -0.00001 0.00075 0.00034 0.00108 2.07972 A14 1.76958 -0.00001 0.00041 -0.00033 0.00008 1.76966 A15 1.76643 0.00003 0.00011 -0.00004 0.00007 1.76650 A16 2.04097 -0.00001 -0.00037 0.00030 -0.00007 2.04090 A17 1.80885 0.00002 -0.00083 0.00053 -0.00030 1.80855 A18 2.01863 0.00001 0.00042 -0.00022 0.00019 2.01883 A19 2.02055 -0.00003 0.00020 -0.00021 -0.00001 2.02055 A20 1.97047 0.00166 0.00057 0.00043 0.00101 1.97148 A21 2.23898 -0.00134 0.00088 -0.00002 0.00086 2.23984 A22 2.09395 -0.00062 0.00067 -0.00065 0.00002 2.09397 A23 2.08072 -0.00012 0.00009 -0.00020 -0.00011 2.08062 A24 1.89370 -0.00001 -0.00015 0.00015 0.00000 1.89370 A25 1.89176 0.00014 -0.00005 0.00056 0.00051 1.89227 A26 1.92453 0.00000 0.00050 -0.00043 0.00007 1.92460 A27 1.93238 -0.00001 -0.00001 -0.00011 -0.00012 1.93226 A28 1.93510 0.00009 -0.00031 0.00059 0.00028 1.93538 A29 1.84221 0.00000 -0.00026 -0.00007 -0.00033 1.84189 A30 1.93248 0.00018 -0.00028 0.00007 -0.00028 1.93220 A31 2.13991 0.00002 -0.00003 0.00018 0.00015 2.14006 A32 2.07125 -0.00001 0.00011 -0.00002 0.00009 2.07134 A33 2.07057 -0.00001 0.00001 0.00001 0.00002 2.07059 A34 2.12927 0.00002 -0.00011 0.00010 -0.00001 2.12926 A35 2.07289 -0.00000 0.00002 0.00004 0.00005 2.07295 A36 2.07604 -0.00001 0.00007 -0.00010 -0.00003 2.07601 A37 2.05456 -0.00000 0.00018 -0.00005 0.00002 2.05459 A38 2.13635 0.00006 -0.00053 0.00020 -0.00043 2.13593 A39 2.09208 -0.00006 0.00036 -0.00017 0.00010 2.09217 A40 2.21327 0.00017 -0.00081 -0.00100 -0.00182 2.21145 A41 2.21392 -0.00016 0.00104 0.00099 0.00203 2.21595 A42 1.85266 -0.00001 -0.00003 0.00010 0.00007 1.85273 A43 1.82798 -0.00010 0.00007 -0.00001 0.00007 1.82804 A44 2.07561 0.00002 -0.00005 0.00012 0.00006 2.07567 A45 1.94663 -0.00008 -0.00004 -0.00019 -0.00023 1.94640 A46 1.82035 -0.00005 -0.00032 -0.00006 -0.00038 1.81997 A47 1.95807 -0.00004 -0.00048 0.00005 -0.00042 1.95764 A48 1.92103 0.00007 0.00063 0.00004 0.00067 1.92169 A49 1.92238 -0.00001 0.00017 -0.00014 0.00003 1.92241 A50 1.91737 0.00006 -0.00028 0.00024 -0.00005 1.91733 A51 1.92225 -0.00003 0.00025 -0.00011 0.00013 1.92238 A52 1.97791 -0.00007 -0.00043 0.00002 -0.00041 1.97749 A53 1.91788 0.00003 0.00022 0.00036 0.00058 1.91846 A54 1.83878 0.00002 0.00040 -0.00015 0.00025 1.83903 A55 1.96793 -0.00003 0.00003 -0.00017 -0.00015 1.96778 A56 1.86297 0.00003 0.00001 -0.00009 -0.00007 1.86290 A57 1.89095 0.00003 -0.00020 0.00002 -0.00018 1.89077 A58 1.89848 0.00004 0.00011 0.00014 0.00025 1.89874 A59 1.91680 -0.00001 -0.00021 0.00002 -0.00019 1.91661 A60 1.91332 -0.00001 0.00026 -0.00003 0.00023 1.91355 A61 1.90272 -0.00001 -0.00012 -0.00002 -0.00015 1.90257 A62 1.92461 -0.00001 0.00001 -0.00000 0.00001 1.92461 A63 1.90786 -0.00000 -0.00005 -0.00010 -0.00015 1.90771 A64 1.94342 0.00020 -0.00025 -0.00045 -0.00070 1.94272 A65 1.82867 0.00002 -0.00005 0.00032 0.00026 1.82893 A66 1.91156 -0.00016 0.00018 -0.00015 0.00003 1.91160 A67 1.93643 0.00010 -0.00028 0.00037 0.00009 1.93652 A68 1.94413 -0.00016 0.00002 -0.00035 -0.00033 1.94381 A69 1.89568 0.00001 0.00039 0.00031 0.00070 1.89638 A70 1.95851 -0.00005 -0.00004 -0.00016 -0.00020 1.95832 A71 1.88691 0.00004 -0.00016 0.00015 -0.00001 1.88690 A72 1.88240 -0.00000 0.00019 -0.00008 0.00012 1.88251 A73 1.93033 0.00000 0.00015 0.00001 0.00017 1.93049 A74 1.91333 0.00003 -0.00012 0.00010 -0.00002 1.91331 A75 1.89048 -0.00001 -0.00003 -0.00003 -0.00006 1.89042 A76 1.97061 0.00002 0.00004 0.00013 0.00017 1.97077 A77 1.89699 -0.00001 0.00013 -0.00011 0.00002 1.89701 A78 1.88617 0.00001 -0.00027 0.00005 -0.00022 1.88595 A79 1.90764 -0.00001 -0.00000 -0.00010 -0.00010 1.90754 A80 1.91659 -0.00001 0.00008 0.00003 0.00011 1.91670 A81 1.88378 0.00000 0.00002 -0.00000 0.00002 1.88380 A82 1.87199 -0.00021 0.00035 0.00020 0.00055 1.87253 A83 1.91425 -0.00014 -0.00039 -0.00018 -0.00058 1.91368 A84 1.89685 0.00032 0.00057 0.00058 0.00115 1.89800 A85 1.95605 -0.00005 -0.00065 -0.00049 -0.00115 1.95490 A86 1.92068 0.00009 0.00036 0.00011 0.00047 1.92115 A87 1.90306 -0.00000 -0.00019 -0.00018 -0.00036 1.90270 A88 1.93171 -0.00006 0.00018 -0.00017 0.00001 1.93172 A89 1.90699 0.00002 0.00003 -0.00002 0.00001 1.90700 A90 1.91636 0.00001 0.00013 0.00001 0.00014 1.91649 A91 1.87957 0.00000 -0.00006 -0.00027 -0.00033 1.87924 A92 1.95338 0.00003 -0.00011 0.00030 0.00019 1.95357 A93 1.87412 -0.00000 -0.00018 0.00015 -0.00003 1.87409 A94 1.94342 0.00004 -0.00014 0.00025 0.00011 1.94353 A95 1.92737 -0.00003 0.00007 -0.00021 -0.00014 1.92723 A96 1.93925 0.00002 -0.00005 0.00006 0.00002 1.93927 A97 1.88974 -0.00001 0.00031 0.00005 0.00036 1.89011 A98 1.87796 -0.00002 -0.00012 -0.00016 -0.00028 1.87768 A99 1.88396 0.00001 -0.00007 0.00000 -0.00007 1.88389 A100 1.94870 -0.00001 0.00006 0.00002 0.00007 1.94878 A101 1.92807 -0.00001 -0.00025 -0.00011 -0.00035 1.92772 A102 1.93730 -0.00001 0.00028 0.00008 0.00036 1.93766 A103 1.87613 0.00001 -0.00009 -0.00006 -0.00015 1.87598 A104 1.89031 0.00001 -0.00002 -0.00005 -0.00006 1.89025 A105 1.88081 0.00000 0.00001 0.00012 0.00013 1.88094 A106 1.88647 -0.00018 0.00100 0.00052 0.00153 1.88800 A107 1.86834 -0.00009 0.00061 0.00052 0.00111 1.86945 A108 1.92718 0.00007 -0.00057 -0.00030 -0.00087 1.92632 A109 1.96668 0.00026 -0.00082 -0.00070 -0.00152 1.96515 A110 1.89783 -0.00005 -0.00014 -0.00016 -0.00030 1.89753 A111 1.91715 -0.00002 -0.00006 0.00012 0.00007 1.91721 A112 1.93392 0.00002 0.00057 0.00075 0.00132 1.93524 A113 1.83948 0.00003 -0.00029 -0.00042 -0.00073 1.83875 A114 1.88126 -0.00010 -0.00042 -0.00024 -0.00065 1.88060 A115 1.96999 -0.00012 0.00005 -0.00011 -0.00005 1.96995 A116 1.90207 0.00006 -0.00014 -0.00015 -0.00029 1.90178 A117 1.93477 0.00011 0.00021 0.00017 0.00039 1.93516 A118 2.01440 -0.00004 -0.00040 -0.00046 -0.00085 2.01355 A119 1.97534 0.00008 0.00025 0.00025 0.00051 1.97585 A120 1.95777 -0.00001 -0.00030 -0.00027 -0.00057 1.95720 A121 1.76438 -0.00001 0.00046 0.00029 0.00074 1.76511 A122 1.87338 0.00000 0.00024 0.00018 0.00042 1.87379 A123 1.86286 -0.00003 -0.00017 0.00009 -0.00008 1.86278 A124 1.92453 0.00002 0.00018 -0.00012 0.00006 1.92458 A125 1.88635 0.00007 0.00010 -0.00004 0.00006 1.88641 A126 1.91620 -0.00003 0.00006 0.00012 0.00018 1.91638 A127 1.78552 -0.00014 -0.00040 -0.00022 -0.00064 1.78489 A128 1.98983 0.00004 0.00002 0.00004 0.00007 1.98990 A129 1.95579 0.00004 0.00002 0.00020 0.00023 1.95602 A130 2.12315 0.00005 0.00003 0.00010 0.00013 2.12327 A131 2.12436 0.00000 -0.00009 0.00008 -0.00001 2.12435 A132 2.03567 -0.00005 0.00006 -0.00018 -0.00012 2.03556 A133 2.13794 0.00003 0.00004 0.00010 0.00014 2.13808 A134 2.12837 -0.00000 -0.00010 -0.00004 -0.00014 2.12823 A135 2.01685 -0.00003 0.00007 -0.00007 -0.00000 2.01684 A136 2.07453 -0.00001 0.00005 -0.00013 -0.00007 2.07445 A137 2.14646 0.00005 -0.00018 0.00022 0.00004 2.14650 A138 2.06220 -0.00004 0.00012 -0.00010 0.00003 2.06223 A139 2.23674 -0.00002 -0.00020 -0.00025 -0.00045 2.23629 A140 1.84061 -0.00004 0.00011 -0.00003 0.00008 1.84069 A141 2.20577 0.00006 0.00009 0.00027 0.00036 2.20613 A142 2.32353 -0.00006 0.00021 0.00009 0.00031 2.32384 A143 1.92803 0.00006 -0.00006 -0.00001 -0.00007 1.92796 A144 2.03161 0.00001 -0.00016 -0.00009 -0.00024 2.03137 A145 1.97538 0.00009 -0.00009 -0.00006 -0.00014 1.97523 A146 2.11406 -0.00004 0.00016 0.00001 0.00017 2.11423 A147 2.19369 -0.00004 -0.00008 0.00005 -0.00003 2.19366 A148 2.24450 0.00002 0.00003 -0.00002 0.00001 2.24451 A149 2.01909 -0.00001 -0.00010 0.00004 -0.00006 2.01903 A150 2.01959 -0.00001 0.00007 -0.00002 0.00005 2.01965 D1 3.02741 0.00001 -0.00818 0.00240 -0.00578 3.02163 D2 0.94635 0.00000 -0.00798 0.00234 -0.00564 0.94071 D3 -1.15010 0.00002 -0.00795 0.00247 -0.00548 -1.15558 D4 -3.08287 -0.00050 0.00037 0.00037 0.00074 -3.08214 D5 1.28242 -0.00016 0.00130 0.00124 0.00254 1.28496 D6 -0.89670 -0.00035 0.00165 0.00125 0.00290 -0.89380 D7 -0.27798 0.00011 0.01675 0.01122 0.02798 -0.25000 D8 1.62614 -0.00009 0.01700 0.01102 0.02802 1.65417 D9 -2.39364 0.00001 0.01607 0.01074 0.02680 -2.36683 D10 -0.91404 -0.00043 -0.00185 -0.00261 -0.00446 -0.91850 D11 -2.84374 0.00034 -0.00120 -0.00246 -0.00366 -2.84739 D12 1.18327 0.00002 -0.00145 -0.00259 -0.00404 1.17923 D13 3.13131 0.00027 -0.00200 -0.00037 -0.00237 3.12893 D14 1.26570 0.00016 -0.00063 0.00019 -0.00044 1.26525 D15 -0.96973 -0.00013 -0.00157 -0.00024 -0.00181 -0.97154 D16 1.99576 -0.00095 -0.00742 -0.00606 -0.01349 1.98227 D17 -2.40635 -0.00033 -0.00820 -0.00603 -0.01423 -2.42058 D18 -0.10342 -0.00026 -0.00722 -0.00603 -0.01325 -0.11667 D19 -0.83798 -0.00022 -0.00338 0.00151 -0.00187 -0.83985 D20 -2.71904 0.00012 -0.00170 0.00153 -0.00017 -2.71920 D21 1.28796 0.00001 -0.00280 0.00168 -0.00112 1.28684 D22 -3.12370 -0.00004 -0.00181 0.00025 -0.00156 -3.12526 D23 -1.26374 -0.00001 -0.00255 0.00072 -0.00184 -1.26558 D24 0.94788 -0.00003 -0.00244 0.00061 -0.00183 0.94604 D25 -1.78839 0.00002 0.00818 -0.00509 0.00309 -1.78530 D26 2.66830 -0.00002 0.00816 -0.00509 0.00307 2.67137 D27 0.43780 -0.00000 0.00828 -0.00509 0.00318 0.44099 D28 2.80775 -0.00004 -0.00027 -0.00020 -0.00047 2.80727 D29 -1.64655 -0.00004 -0.00003 -0.00042 -0.00044 -1.64699 D30 0.58275 -0.00003 -0.00001 -0.00043 -0.00043 0.58232 D31 -2.06808 0.00026 0.00004 -0.00175 -0.00171 -2.06979 D32 2.12060 0.00003 0.00054 -0.00215 -0.00161 2.11898 D33 0.08999 0.00008 0.00002 -0.00260 -0.00258 0.08741 D34 -2.91444 0.00018 -0.01437 -0.00984 -0.02421 -2.93865 D35 -0.78621 -0.00009 -0.01519 -0.01042 -0.02561 -0.81182 D36 1.29280 0.00001 -0.01531 -0.01040 -0.02571 1.26709 D37 -1.48433 -0.00004 0.00081 0.00023 0.00103 -1.48330 D38 2.86033 0.00008 0.00114 0.00057 0.00172 2.86205 D39 0.72227 0.00000 0.00102 0.00027 0.00129 0.72356 D40 -1.30519 0.00006 -0.00838 0.00148 -0.00690 -1.31209 D41 0.91397 -0.00001 -0.00850 0.00155 -0.00695 0.90703 D42 2.94749 0.00004 -0.00841 0.00167 -0.00675 2.94074 D43 1.11740 -0.00003 0.00082 -0.00151 -0.00068 1.11672 D44 3.13840 -0.00001 0.00133 -0.00126 0.00006 3.13846 D45 -1.03565 0.00001 0.00107 -0.00117 -0.00010 -1.03575 D46 -2.29715 -0.00014 0.00711 0.00721 0.01432 -2.28283 D47 -0.17427 0.00002 0.00704 0.00696 0.01400 -0.16027 D48 1.91210 -0.00002 0.00701 0.00725 0.01426 1.92636 D49 1.90086 -0.00019 -0.00654 -0.00646 -0.01300 1.88786 D50 -0.23549 -0.00007 -0.00674 -0.00649 -0.01323 -0.24872 D51 -2.30252 -0.00016 -0.00664 -0.00635 -0.01299 -2.31551 D52 -1.39639 0.00002 -0.00174 0.00155 -0.00018 -1.39657 D53 2.76713 0.00003 -0.00185 0.00167 -0.00018 2.76695 D54 0.72702 0.00002 -0.00180 0.00171 -0.00009 0.72693 D55 1.80403 -0.00003 -0.00368 -0.00203 -0.00572 1.79832 D56 -0.31564 -0.00003 -0.00379 -0.00192 -0.00571 -0.32135 D57 -2.35574 -0.00003 -0.00374 -0.00188 -0.00563 -2.36137 D58 0.01704 -0.00002 -0.00013 -0.00138 -0.00151 0.01553 D59 -3.12185 0.00000 -0.00047 -0.00074 -0.00121 -3.12306 D60 3.09983 0.00004 0.00182 0.00220 0.00402 3.10385 D61 -0.03906 0.00006 0.00148 0.00284 0.00433 -0.03474 D62 1.43111 0.00004 -0.00164 0.00146 -0.00017 1.43094 D63 -2.71862 0.00003 -0.00158 0.00148 -0.00010 -2.71872 D64 -0.67801 0.00004 -0.00159 0.00148 -0.00011 -0.67812 D65 -1.60221 0.00002 -0.00138 0.00114 -0.00024 -1.60245 D66 0.53124 0.00001 -0.00132 0.00116 -0.00016 0.53107 D67 2.57185 0.00002 -0.00134 0.00116 -0.00018 2.57168 D68 0.04626 0.00002 0.00025 0.00041 0.00066 0.04691 D69 -3.08685 0.00003 0.00026 0.00069 0.00095 -3.08590 D70 3.07939 0.00004 -0.00001 0.00074 0.00073 3.08012 D71 -0.05371 0.00005 -0.00000 0.00102 0.00102 -0.05270 D72 0.01028 -0.00002 -0.00452 -0.00095 -0.00546 0.00481 D73 -3.13041 -0.00003 -0.00421 -0.00092 -0.00513 -3.13554 D74 -3.11025 -0.00002 0.00748 -0.00006 0.00742 -3.10283 D75 0.03225 -0.00003 0.00778 -0.00003 0.00776 0.04000 D76 2.90818 -0.00002 0.00020 0.00484 0.00503 2.91321 D77 0.84723 0.00005 -0.00072 0.00428 0.00357 0.85080 D78 -1.28251 -0.00006 0.00001 0.00470 0.00471 -1.27781 D79 -0.33333 -0.00001 0.00313 0.00617 0.00930 -0.32403 D80 -2.39429 0.00006 0.00222 0.00561 0.00784 -2.38645 D81 1.75916 -0.00006 0.00294 0.00603 0.00897 1.76814 D82 -0.08302 -0.00002 0.00199 0.00069 0.00267 -0.08034 D83 3.07085 -0.00002 0.00231 0.00092 0.00322 3.07407 D84 -3.14141 -0.00002 -0.00052 -0.00048 -0.00100 3.14078 D85 0.01246 -0.00002 -0.00019 -0.00025 -0.00045 0.01201 D86 -3.07449 0.00001 -0.00219 -0.00080 -0.00300 -3.07749 D87 0.07857 -0.00001 -0.00213 -0.00120 -0.00334 0.07524 D88 -0.01614 0.00002 0.00020 0.00024 0.00044 -0.01570 D89 3.13693 0.00001 0.00026 -0.00016 0.00010 3.13703 D90 -3.13872 0.00001 0.00080 0.00033 0.00113 -3.13759 D91 -0.00379 0.00001 -0.00002 -0.00005 -0.00007 -0.00386 D92 0.01231 -0.00002 -0.00011 -0.00012 -0.00023 0.01208 D93 -3.14137 -0.00000 -0.00017 0.00030 0.00013 -3.14124 D94 3.13325 -0.00000 0.00024 -0.00013 0.00011 3.13336 D95 -0.00920 0.00001 -0.00005 -0.00016 -0.00021 -0.00941 D96 0.00271 -0.00002 -0.00030 -0.00009 -0.00039 0.00232 D97 -3.13738 0.00003 0.00015 0.00063 0.00078 -3.13660 D98 -3.13376 -0.00001 0.00031 -0.00005 0.00026 -3.13351 D99 -0.00687 -0.00001 -0.00008 -0.00032 -0.00040 -0.00727 D100 0.00525 0.00002 0.00036 0.00032 0.00067 0.00592 D101 -3.13785 -0.00003 -0.00009 -0.00041 -0.00050 -3.13835 D102 -0.77341 0.00002 -0.00672 -0.00482 -0.01155 -0.78496 D103 -2.96607 0.00006 -0.00669 -0.00518 -0.01187 -2.97794 D104 1.24278 0.00003 -0.00646 -0.00505 -0.01152 1.23127 D105 1.30692 -0.00004 -0.00696 -0.00500 -0.01196 1.29496 D106 -0.88574 0.00001 -0.00693 -0.00536 -0.01229 -0.89803 D107 -2.96007 -0.00003 -0.00670 -0.00523 -0.01193 -2.97200 D108 -2.82930 -0.00006 -0.00652 -0.00508 -0.01161 -2.84091 D109 1.26122 -0.00001 -0.00649 -0.00544 -0.01193 1.24929 D110 -0.81311 -0.00005 -0.00626 -0.00531 -0.01157 -0.82469 D111 -2.93139 -0.00026 -0.00252 -0.00284 -0.00536 -2.93675 D112 -0.90183 -0.00006 -0.00291 -0.00250 -0.00541 -0.90724 D113 1.21235 -0.00008 -0.00259 -0.00208 -0.00467 1.20768 D114 1.24741 -0.00018 -0.00186 -0.00280 -0.00465 1.24276 D115 -3.00621 0.00002 -0.00225 -0.00245 -0.00470 -3.01091 D116 -0.89203 -0.00000 -0.00193 -0.00204 -0.00397 -0.89599 D117 -0.87299 -0.00018 -0.00209 -0.00272 -0.00481 -0.87780 D118 1.15657 0.00002 -0.00248 -0.00237 -0.00486 1.15171 D119 -3.01243 0.00000 -0.00216 -0.00196 -0.00412 -3.01655 D120 -0.92724 0.00004 0.00106 0.00045 0.00151 -0.92573 D121 -3.02727 0.00004 0.00071 0.00036 0.00107 -3.02620 D122 1.16589 0.00004 0.00079 0.00045 0.00124 1.16713 D123 1.09217 -0.00005 0.00049 0.00031 0.00080 1.09297 D124 -1.00786 -0.00004 0.00014 0.00022 0.00037 -1.00749 D125 -3.09788 -0.00004 0.00022 0.00032 0.00053 -3.09735 D126 -3.07352 -0.00000 0.00041 0.00044 0.00085 -3.07266 D127 1.10964 0.00001 0.00006 0.00035 0.00042 1.11006 D128 -0.98038 0.00001 0.00014 0.00045 0.00058 -0.97980 D129 0.98931 0.00001 -0.00132 -0.00106 -0.00238 0.98693 D130 3.07613 0.00002 -0.00156 -0.00120 -0.00276 3.07337 D131 -1.12177 0.00001 -0.00153 -0.00106 -0.00260 -1.12436 D132 -1.00556 -0.00000 -0.00113 -0.00114 -0.00227 -1.00784 D133 1.08126 0.00000 -0.00138 -0.00127 -0.00265 1.07861 D134 -3.11664 -0.00000 -0.00135 -0.00114 -0.00249 -3.11913 D135 -3.12605 -0.00001 -0.00133 -0.00104 -0.00237 -3.12841 D136 -1.03923 -0.00001 -0.00157 -0.00118 -0.00275 -1.04197 D137 1.04606 -0.00002 -0.00154 -0.00105 -0.00258 1.04348 D138 -0.69086 0.00006 0.00003 -0.00270 -0.00267 -0.69354 D139 2.44803 0.00004 0.00036 -0.00334 -0.00298 2.44505 D140 1.53387 -0.00004 -0.00035 -0.00253 -0.00288 1.53100 D141 -1.61042 -0.00006 -0.00002 -0.00316 -0.00318 -1.61360 D142 -2.69135 0.00000 -0.00045 -0.00272 -0.00317 -2.69452 D143 0.44754 -0.00002 -0.00012 -0.00336 -0.00348 0.44407 D144 3.08347 0.00001 -0.00040 0.00012 -0.00028 3.08319 D145 0.97489 0.00000 -0.00028 0.00003 -0.00025 0.97464 D146 -1.10853 -0.00000 -0.00026 -0.00000 -0.00027 -1.10880 D147 -1.10987 0.00002 -0.00066 0.00021 -0.00045 -1.11032 D148 3.06473 0.00001 -0.00054 0.00012 -0.00042 3.06431 D149 0.98131 0.00000 -0.00052 0.00009 -0.00044 0.98087 D150 0.98477 0.00001 -0.00079 0.00007 -0.00072 0.98405 D151 -1.12382 -0.00001 -0.00067 -0.00002 -0.00069 -1.12450 D152 3.07595 -0.00001 -0.00065 -0.00005 -0.00071 3.07524 D153 -2.99437 0.00002 0.00012 0.00034 0.00046 -2.99391 D154 -0.92749 -0.00000 0.00017 -0.00011 0.00006 -0.92743 D155 1.12365 0.00001 0.00005 0.00007 0.00011 1.12377 D156 -0.88073 0.00001 0.00030 0.00022 0.00052 -0.88021 D157 1.18614 -0.00001 0.00036 -0.00023 0.00013 1.18627 D158 -3.04590 0.00000 0.00023 -0.00005 0.00018 -3.04572 D159 1.18266 0.00000 0.00038 0.00018 0.00055 1.18322 D160 -3.03364 -0.00002 0.00043 -0.00027 0.00016 -3.03349 D161 -0.98250 -0.00000 0.00030 -0.00010 0.00021 -0.98229 D162 1.08764 -0.00039 0.00526 0.00456 0.00982 1.09746 D163 -3.13716 -0.00042 0.00530 0.00446 0.00976 -3.12739 D164 -0.97958 -0.00032 0.00551 0.00450 0.01001 -0.96957 D165 -1.01425 -0.00005 0.00591 0.00495 0.01086 -1.00339 D166 1.04414 -0.00008 0.00596 0.00485 0.01080 1.05494 D167 -3.08147 0.00002 0.00617 0.00489 0.01105 -3.07042 D168 -3.13501 -0.00008 0.00634 0.00542 0.01177 -3.12324 D169 -1.07662 -0.00011 0.00638 0.00533 0.01171 -1.06491 D170 1.08095 -0.00001 0.00659 0.00537 0.01196 1.09291 D171 0.63027 0.00000 -0.00112 0.00312 0.00200 0.63228 D172 -2.51975 -0.00000 -0.00113 0.00284 0.00172 -2.51804 D173 -1.45320 0.00001 -0.00122 0.00341 0.00219 -1.45101 D174 1.67996 0.00001 -0.00123 0.00313 0.00190 1.68186 D175 2.77407 -0.00001 -0.00090 0.00322 0.00232 2.77639 D176 -0.37596 -0.00001 -0.00091 0.00294 0.00204 -0.37392 D177 2.64435 0.00006 -0.00391 -0.00422 -0.00814 2.63621 D178 0.50641 -0.00000 -0.00433 -0.00448 -0.00882 0.49759 D179 -1.44186 0.00003 -0.00441 -0.00476 -0.00917 -1.45103 D180 -1.56726 -0.00006 -0.00277 -0.00365 -0.00642 -1.57368 D181 2.57798 -0.00013 -0.00318 -0.00392 -0.00710 2.57088 D182 0.62972 -0.00009 -0.00326 -0.00419 -0.00746 0.62226 D183 0.55153 0.00005 -0.00355 -0.00424 -0.00779 0.54374 D184 -1.58641 -0.00002 -0.00396 -0.00450 -0.00847 -1.59488 D185 2.74851 0.00001 -0.00405 -0.00478 -0.00882 2.73969 D186 -1.45781 0.00000 0.00364 0.00358 0.00723 -1.45058 D187 0.54548 0.00002 0.00363 0.00337 0.00700 0.55248 D188 2.66070 -0.00000 0.00340 0.00349 0.00689 2.66759 D189 2.71241 0.00003 0.00311 0.00300 0.00611 2.71852 D190 -1.56749 0.00005 0.00309 0.00279 0.00588 -1.56161 D191 0.54773 0.00002 0.00287 0.00291 0.00578 0.55351 D192 0.57301 -0.00004 0.00309 0.00314 0.00624 0.57925 D193 2.57630 -0.00002 0.00308 0.00293 0.00601 2.58230 D194 -1.59167 -0.00005 0.00285 0.00306 0.00590 -1.58576 D195 -0.75553 -0.00000 0.00052 0.00064 0.00115 -0.75438 D196 -2.78656 0.00002 0.00046 0.00090 0.00136 -2.78519 D197 1.35812 0.00004 0.00067 0.00088 0.00156 1.35968 D198 1.40930 -0.00001 0.00046 0.00041 0.00087 1.41017 D199 -0.62173 0.00001 0.00041 0.00067 0.00108 -0.62065 D200 -2.76024 0.00003 0.00062 0.00065 0.00128 -2.75896 D201 -2.91759 -0.00002 0.00085 0.00075 0.00160 -2.91599 D202 1.33457 0.00000 0.00080 0.00101 0.00181 1.33638 D203 -0.80394 0.00002 0.00101 0.00100 0.00201 -0.80193 D204 -0.00036 0.00000 -0.00089 -0.00028 -0.00117 -0.00153 D205 -3.13499 0.00001 -0.00003 0.00012 0.00008 -3.13490 D206 -3.14106 -0.00000 -0.00059 -0.00025 -0.00083 3.14129 D207 0.00750 -0.00000 0.00027 0.00015 0.00042 0.00792 D208 -0.00568 0.00000 0.00014 0.00020 0.00033 -0.00535 D209 3.13049 0.00000 -0.00053 -0.00011 -0.00064 3.12984 D210 -3.13528 0.00001 0.00046 0.00042 0.00088 -3.13441 D211 0.00088 0.00000 -0.00021 0.00011 -0.00010 0.00078 Item Value Threshold Converged? Maximum Force 0.001665 0.002500 YES RMS Force 0.000160 0.001667 YES Maximum Displacement 0.073625 0.010000 NO RMS Displacement 0.017120 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H36N7O16P3S)] Deg. of freedom 246 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -12.069315 -1.809111 -2.003043 2 15 0 0.791926 4.250804 -0.585107 3 15 0 3.313353 3.168697 -0.870612 4 15 0 8.073173 -1.729313 0.022696 5 8 0 1.870894 3.111318 -0.061771 6 8 0 -0.466392 4.102945 0.346811 7 8 0 4.170835 2.017629 -0.191570 8 8 0 6.529346 -2.153769 0.148862 9 8 0 0.310538 3.692269 -2.007371 10 8 0 4.005720 4.485833 -0.315208 11 8 0 8.766379 -2.739194 1.064202 12 8 0 8.451947 -2.348814 -1.416071 13 8 0 -1.381621 0.675852 2.554421 14 8 0 4.503591 -3.683694 -0.799457 15 8 0 4.073317 -0.584386 0.967161 16 8 0 1.445080 5.586088 -0.585864 17 8 0 3.065059 3.041207 -2.332531 18 8 0 8.392222 -0.295070 0.210459 19 8 0 -3.490851 -0.646592 1.276546 20 8 0 -8.820753 -0.436625 1.280746 21 7 0 -4.894065 0.908429 2.130551 22 7 0 -8.210818 -1.230210 -0.761356 23 7 0 -2.283481 -3.094714 0.231646 24 7 0 2.172816 -1.904378 0.670778 25 7 0 0.059175 -1.260146 1.082073 26 7 0 -0.637734 -4.536034 -0.541707 27 7 0 1.722697 -4.065863 -0.397496 28 6 0 -2.125595 2.331236 0.850360 29 6 0 -2.479231 1.410277 2.076382 30 6 0 -10.523277 -0.884153 -1.596608 31 6 0 -0.799292 3.006316 1.252103 32 6 0 -9.490749 -1.870044 -1.035415 33 6 0 -6.100650 0.109340 1.937448 34 6 0 4.544257 0.845251 -0.957281 35 6 0 -6.615692 0.144071 0.491419 36 6 0 -1.938074 1.524296 -0.447169 37 6 0 -3.218294 3.398635 0.657700 38 6 0 3.640845 -1.901826 0.702172 39 6 0 5.090387 -0.181887 0.025249 40 6 0 4.266052 -2.323334 -0.651620 41 6 0 5.547828 -1.481587 -0.660693 42 6 0 -3.659689 0.462754 1.788768 43 6 0 -7.983284 -0.529856 0.389374 44 6 0 -0.982626 -3.370647 0.053445 45 6 0 1.358566 -2.917151 0.201407 46 6 0 0.053915 -2.496503 0.461897 47 6 0 1.331398 -0.948377 1.195817 48 6 0 0.655955 -4.807712 -0.728319 49 1 0 -12.818754 -0.727493 -2.302891 50 1 0 1.108996 3.502509 -2.555941 51 1 0 3.344841 5.223990 -0.346221 52 1 0 8.974241 -2.277255 1.893550 53 1 0 9.253379 -1.928743 -1.770980 54 1 0 -1.171589 -0.076047 1.950798 55 1 0 3.614448 -4.111423 -0.775113 56 1 0 -4.976444 1.810432 2.577436 57 1 0 -7.504279 -1.227359 -1.483199 58 1 0 -2.955875 -3.777315 -0.085398 59 1 0 -2.603909 -2.220455 0.642726 60 1 0 -2.764879 2.077910 2.901863 61 1 0 -10.734744 -0.122797 -0.842493 62 1 0 -10.135403 -0.401637 -2.498954 63 1 0 -0.880813 3.472881 2.237599 64 1 0 0.019599 2.290466 1.272677 65 1 0 -9.317523 -2.689633 -1.740501 66 1 0 -9.860345 -2.295122 -0.098836 67 1 0 -6.878098 0.482644 2.606212 68 1 0 -5.874576 -0.921123 2.225905 69 1 0 3.673947 0.469186 -1.501533 70 1 0 5.319886 1.126965 -1.676014 71 1 0 -6.734326 1.189000 0.173965 72 1 0 -5.880753 -0.318943 -0.175489 73 1 0 -3.363340 3.998695 1.565996 74 1 0 -1.214746 0.714005 -0.311634 75 1 0 -1.580129 2.173068 -1.251729 76 1 0 -2.881680 1.074374 -0.771477 77 1 0 -2.944628 4.084177 -0.148646 78 1 0 -4.175663 2.937435 0.393730 79 1 0 3.977160 -2.580813 1.495155 80 1 0 5.908847 0.268426 0.591149 81 1 0 3.618353 -1.924658 -1.451962 82 1 0 5.937795 -1.337494 -1.672484 83 1 0 1.721105 -0.043304 1.637212 84 1 0 0.873054 -5.755743 -1.215442 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0784942 0.0212847 0.0179601 808 basis functions, 1584 primitive gaussians, 808 cartesian basis functions 200 alpha electrons 200 beta electrons nuclear repulsion energy 7630.7554157803 Hartrees. NAtoms= 84 NActive= 84 NUniq= 84 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) (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) (A) (A) (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= 9.98D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -3831.30213631 A.U. after 10 cycles Convg = 0.4806D-08 -V/T = 2.0071 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001017936 RMS 0.000122787 Step number 107 out of a maximum of 457 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 8.90D-01 RLast= 1.03D-01 DXMaxT set to 1.91D-01 Eigenvalues --- 0.00017 0.00045 0.00168 0.00202 0.00249 Eigenvalues --- 0.00259 0.00271 0.00296 0.00392 0.00431 Eigenvalues --- 0.00460 0.00516 0.00640 0.00667 0.00754 Eigenvalues --- 0.00937 0.00974 0.01141 0.01272 0.01369 Eigenvalues --- 0.01602 0.01825 0.01894 0.01914 0.02113 Eigenvalues --- 0.02148 0.02200 0.02233 0.02300 0.02405 Eigenvalues --- 0.02487 0.02554 0.02666 0.02702 0.02839 Eigenvalues --- 0.02898 0.02920 0.03028 0.03240 0.03435 Eigenvalues --- 0.03552 0.03736 0.04009 0.04181 0.04350 Eigenvalues --- 0.04398 0.04504 0.04531 0.04626 0.04846 Eigenvalues --- 0.04998 0.05067 0.05178 0.05240 0.05284 Eigenvalues --- 0.05356 0.05386 0.05412 0.05456 0.05482 Eigenvalues --- 0.05501 0.05506 0.05571 0.05582 0.05645 Eigenvalues --- 0.05749 0.05773 0.05860 0.05968 0.06040 Eigenvalues --- 0.06078 0.06495 0.06789 0.06948 0.07476 Eigenvalues --- 0.07609 0.08485 0.09096 0.09116 0.09649 Eigenvalues --- 0.09782 0.09822 0.10008 0.10898 0.11649 Eigenvalues --- 0.11867 0.12236 0.12634 0.12913 0.12969 Eigenvalues --- 0.13200 0.13524 0.13607 0.13886 0.14017 Eigenvalues --- 0.14248 0.14316 0.14724 0.15159 0.15505 Eigenvalues --- 0.15702 0.15814 0.15850 0.15929 0.15950 Eigenvalues --- 0.15969 0.16003 0.16013 0.16028 0.16036 Eigenvalues --- 0.16046 0.16094 0.16121 0.16200 0.16259 Eigenvalues --- 0.16532 0.16619 0.16713 0.16919 0.17216 Eigenvalues --- 0.17532 0.17691 0.18302 0.18642 0.19069 Eigenvalues --- 0.20052 0.20278 0.20896 0.20912 0.21251 Eigenvalues --- 0.21640 0.21858 0.21965 0.22083 0.22225 Eigenvalues --- 0.22316 0.22564 0.22797 0.23442 0.23612 Eigenvalues --- 0.23963 0.24385 0.24720 0.24825 0.24933 Eigenvalues --- 0.25074 0.25204 0.25405 0.25699 0.25747 Eigenvalues --- 0.25992 0.26067 0.26365 0.26420 0.26927 Eigenvalues --- 0.27005 0.27503 0.27552 0.27704 0.28044 Eigenvalues --- 0.28369 0.29299 0.29621 0.30843 0.32914 Eigenvalues --- 0.33759 0.33911 0.33970 0.34099 0.34162 Eigenvalues --- 0.34194 0.34234 0.34268 0.34296 0.34334 Eigenvalues --- 0.34422 0.34442 0.34450 0.34493 0.34506 Eigenvalues --- 0.34570 0.34615 0.34635 0.34668 0.34701 Eigenvalues --- 0.34894 0.35176 0.35564 0.35981 0.36760 Eigenvalues --- 0.37827 0.38721 0.39804 0.40126 0.41536 Eigenvalues --- 0.41827 0.43343 0.43984 0.44272 0.45416 Eigenvalues --- 0.46589 0.47632 0.47887 0.48437 0.48932 Eigenvalues --- 0.50312 0.50793 0.51275 0.51643 0.52253 Eigenvalues --- 0.53385 0.53456 0.53726 0.54658 0.55653 Eigenvalues --- 0.56039 0.58282 0.60613 0.61100 0.61866 Eigenvalues --- 0.63560 0.64746 0.66611 0.68487 0.70312 Eigenvalues --- 0.70538 0.75602 0.76452 0.76811 0.77753 Eigenvalues --- 0.78881 0.85199 0.90890 0.91526 0.93598 Eigenvalues --- 0.94397 0.96002 0.98537 0.99238 1.00211 Eigenvalues --- 1.00431 1.01329 1.04045 1.14294 2.62564 Eigenvalues --- 12.773701000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.319 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.75705 -1.01704 0.04190 -0.18068 0.39877 Cosine: 0.637 > 0.500 Length: 1.835 GDIIS step was calculated using 5 of the last 55 vectors. Iteration 1 RMS(Cart)= 0.00847644 RMS(Int)= 0.00001519 Iteration 2 RMS(Cart)= 0.00006668 RMS(Int)= 0.00000640 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000640 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.49010 -0.00001 -0.00008 -0.00002 -0.00010 3.49000 R2 2.55041 0.00000 -0.00003 0.00004 0.00001 2.55042 R3 3.12604 0.00059 0.00050 0.00053 0.00103 3.12707 R4 2.97216 -0.00012 -0.00018 0.00010 -0.00008 2.97209 R5 3.02742 -0.00014 0.00041 -0.00011 0.00030 3.02772 R6 2.80902 -0.00008 -0.00001 -0.00006 -0.00007 2.80895 R7 3.12703 -0.00029 0.00015 -0.00040 -0.00025 3.12678 R8 3.00064 0.00011 0.00026 -0.00001 0.00025 3.00089 R9 3.00145 0.00017 -0.00006 0.00008 0.00003 3.00148 R10 2.81253 -0.00010 -0.00018 -0.00004 -0.00022 2.81231 R11 3.03504 -0.00002 -0.00004 0.00018 0.00014 3.03519 R12 3.03837 -0.00005 0.00007 0.00013 0.00021 3.03857 R13 3.04551 -0.00001 0.00006 0.00002 0.00008 3.04559 R14 2.79916 -0.00002 -0.00004 0.00001 -0.00003 2.79913 R15 2.75989 0.00008 0.00021 -0.00021 0.00000 2.75989 R16 2.73862 -0.00020 -0.00050 -0.00002 -0.00052 2.73810 R17 2.71923 0.00005 0.00003 0.00008 0.00011 2.71934 R18 1.86545 -0.00002 -0.00019 0.00002 -0.00017 1.86528 R19 1.87321 -0.00027 -0.00027 -0.00035 -0.00062 1.87260 R20 1.83645 -0.00005 -0.00003 -0.00000 -0.00003 1.83642 R21 1.83675 -0.00004 -0.00003 0.00000 -0.00003 1.83671 R22 2.65414 -0.00004 -0.00010 -0.00007 -0.00016 2.65397 R23 1.86483 -0.00001 0.00002 0.00010 0.00012 1.86495 R24 2.62452 0.00003 0.00007 0.00002 0.00009 2.62460 R25 1.86511 -0.00005 -0.00015 -0.00011 -0.00026 1.86485 R26 2.66773 -0.00015 -0.00008 -0.00002 -0.00010 2.66763 R27 2.72778 -0.00022 -0.00038 -0.00023 -0.00062 2.72717 R28 2.33098 0.00010 0.00009 0.00010 0.00019 2.33117 R29 2.31797 -0.00004 -0.00004 -0.00003 -0.00007 2.31790 R30 2.75905 -0.00005 -0.00014 -0.00012 -0.00025 2.75880 R31 2.56274 -0.00010 -0.00021 -0.00012 -0.00033 2.56241 R32 1.90862 -0.00002 -0.00000 0.00004 0.00004 1.90866 R33 2.75325 -0.00003 -0.00002 -0.00004 -0.00006 2.75319 R34 2.58171 -0.00001 -0.00000 -0.00002 -0.00002 2.58169 R35 1.90878 -0.00002 -0.00002 -0.00001 -0.00003 1.90875 R36 2.53542 -0.00001 -0.00001 -0.00018 -0.00018 2.53523 R37 1.90720 -0.00001 0.00000 0.00003 0.00003 1.90723 R38 1.92343 0.00005 0.00000 0.00022 0.00022 1.92365 R39 2.77481 0.00002 0.00000 -0.00004 -0.00004 2.77477 R40 2.61099 0.00002 -0.00004 0.00003 -0.00001 2.61098 R41 2.60315 -0.00002 -0.00004 -0.00015 -0.00020 2.60296 R42 2.61386 0.00006 -0.00001 0.00016 0.00015 2.61400 R43 2.48461 0.00001 0.00006 0.00008 0.00014 2.48475 R44 2.55727 0.00006 0.00006 0.00015 0.00021 2.55748 R45 2.52281 -0.00001 0.00002 -0.00009 -0.00008 2.52274 R46 2.54294 -0.00004 -0.00001 -0.00005 -0.00006 2.54288 R47 2.53373 0.00007 0.00005 0.00008 0.00013 2.53386 R48 2.97376 -0.00011 -0.00010 -0.00016 -0.00026 2.97349 R49 2.91301 -0.00000 -0.00033 -0.00012 -0.00045 2.91256 R50 2.90913 0.00001 0.00004 0.00003 0.00007 2.90921 R51 2.90947 0.00003 0.00002 0.00010 0.00012 2.90959 R52 2.91165 0.00005 -0.00003 0.00018 0.00015 2.91180 R53 2.07762 -0.00002 0.00000 -0.00004 -0.00003 2.07759 R54 2.89876 -0.00001 -0.00001 -0.00002 -0.00003 2.89873 R55 2.06411 0.00001 0.00001 0.00004 0.00005 2.06416 R56 2.06793 0.00000 0.00002 0.00001 0.00003 2.06796 R57 2.06623 0.00000 0.00007 0.00003 0.00010 2.06634 R58 2.05576 0.00001 -0.00008 0.00000 -0.00008 2.05569 R59 2.06913 -0.00001 -0.00001 0.00002 0.00002 2.06914 R60 2.06532 0.00001 0.00001 -0.00003 -0.00002 2.06530 R61 2.90150 0.00002 0.00001 0.00020 0.00021 2.90171 R62 2.06234 0.00001 0.00002 0.00001 0.00003 2.06237 R63 2.06679 -0.00001 -0.00001 -0.00006 -0.00007 2.06672 R64 2.87750 0.00005 0.00010 0.00024 0.00034 2.87784 R65 2.06584 0.00001 0.00008 0.00004 0.00012 2.06596 R66 2.06797 -0.00001 -0.00000 -0.00002 -0.00003 2.06794 R67 2.88757 0.00001 0.00003 0.00008 0.00011 2.88768 R68 2.07589 -0.00001 0.00001 -0.00001 -0.00001 2.07588 R69 2.06947 -0.00001 -0.00001 -0.00000 -0.00001 2.06946 R70 2.06849 0.00001 -0.00001 0.00000 -0.00000 2.06849 R71 2.06694 0.00000 0.00008 0.00001 0.00009 2.06703 R72 2.06836 -0.00001 -0.00005 -0.00005 -0.00010 2.06826 R73 2.07536 -0.00003 0.00003 -0.00002 0.00001 2.07536 R74 2.06582 0.00001 0.00003 0.00003 0.00005 2.06587 R75 2.06918 0.00000 -0.00002 0.00001 -0.00001 2.06917 R76 2.92835 0.00010 0.00036 0.00012 0.00047 2.92882 R77 2.07264 -0.00002 -0.00004 -0.00006 -0.00011 2.07253 R78 2.90858 0.00007 0.00008 0.00003 0.00011 2.90868 R79 2.06396 0.00001 0.00003 -0.00002 0.00001 2.06397 R80 2.89786 0.00021 0.00003 0.00014 0.00017 2.89803 R81 2.08642 -0.00001 -0.00003 -0.00003 -0.00006 2.08636 R82 2.06712 -0.00001 -0.00003 -0.00000 -0.00003 2.06709 R83 2.67607 -0.00004 -0.00006 0.00008 0.00002 2.67609 R84 2.63677 0.00010 -0.00002 0.00002 -0.00000 2.63677 R85 2.04043 -0.00002 -0.00000 0.00003 0.00003 2.04046 R86 2.05554 -0.00001 -0.00001 0.00002 0.00000 2.05554 A1 1.68340 -0.00001 -0.00004 -0.00002 -0.00006 1.68334 A2 1.84380 -0.00038 -0.00025 0.00024 -0.00001 1.84378 A3 1.80976 0.00005 0.00002 -0.00038 -0.00037 1.80939 A4 1.90958 0.00015 0.00018 -0.00020 -0.00002 1.90956 A5 1.82642 -0.00018 -0.00083 0.00002 -0.00081 1.82562 A6 2.02227 0.00027 0.00088 -0.00017 0.00071 2.02298 A7 2.03170 0.00003 -0.00011 0.00046 0.00035 2.03205 A8 1.80963 -0.00018 0.00008 0.00060 0.00068 1.81031 A9 1.81092 0.00053 0.00022 -0.00006 0.00016 1.81108 A10 1.90893 -0.00028 -0.00009 -0.00008 -0.00017 1.90876 A11 1.78872 0.00008 -0.00074 -0.00043 -0.00117 1.78756 A12 2.03538 -0.00004 0.00021 -0.00003 0.00018 2.03556 A13 2.07972 -0.00005 0.00030 0.00007 0.00037 2.08009 A14 1.76966 -0.00002 0.00016 -0.00033 -0.00017 1.76949 A15 1.76650 0.00004 0.00015 -0.00002 0.00013 1.76663 A16 2.04090 0.00000 -0.00018 0.00030 0.00012 2.04102 A17 1.80855 0.00002 -0.00037 0.00047 0.00010 1.80865 A18 2.01883 -0.00000 0.00019 -0.00020 -0.00001 2.01882 A19 2.02055 -0.00003 0.00004 -0.00019 -0.00015 2.02039 A20 1.97148 0.00100 0.00055 0.00024 0.00080 1.97227 A21 2.23984 -0.00102 -0.00018 0.00016 -0.00002 2.23982 A22 2.09397 -0.00061 -0.00098 -0.00041 -0.00139 2.09258 A23 2.08062 -0.00006 -0.00017 -0.00030 -0.00047 2.08015 A24 1.89370 -0.00001 -0.00004 -0.00042 -0.00046 1.89324 A25 1.89227 0.00007 0.00034 0.00008 0.00043 1.89270 A26 1.92460 -0.00000 0.00022 -0.00039 -0.00017 1.92443 A27 1.93226 -0.00000 -0.00004 -0.00014 -0.00017 1.93209 A28 1.93538 0.00009 0.00033 0.00062 0.00096 1.93633 A29 1.84189 -0.00003 -0.00010 -0.00009 -0.00019 1.84170 A30 1.93220 0.00019 0.00000 -0.00003 -0.00002 1.93218 A31 2.14006 0.00003 0.00013 0.00009 0.00022 2.14028 A32 2.07134 -0.00002 -0.00001 -0.00000 -0.00001 2.07133 A33 2.07059 -0.00001 -0.00001 0.00003 0.00002 2.07061 A34 2.12926 0.00002 0.00001 0.00013 0.00013 2.12939 A35 2.07295 -0.00000 -0.00003 0.00004 0.00001 2.07295 A36 2.07601 -0.00001 -0.00011 0.00001 -0.00010 2.07590 A37 2.05459 -0.00001 0.00000 -0.00029 -0.00021 2.05438 A38 2.13593 0.00007 -0.00012 0.00059 0.00055 2.13647 A39 2.09217 -0.00006 -0.00009 -0.00043 -0.00044 2.09173 A40 2.21145 0.00024 -0.00075 -0.00016 -0.00091 2.21054 A41 2.21595 -0.00023 0.00077 0.00011 0.00088 2.21683 A42 1.85273 -0.00001 0.00005 0.00007 0.00012 1.85286 A43 1.82804 -0.00009 0.00001 -0.00000 0.00001 1.82805 A44 2.07567 0.00002 0.00005 0.00010 0.00015 2.07582 A45 1.94640 -0.00005 -0.00014 -0.00017 -0.00032 1.94609 A46 1.81997 0.00000 -0.00007 0.00008 0.00001 1.81998 A47 1.95764 -0.00005 0.00007 0.00031 0.00038 1.95802 A48 1.92169 0.00005 0.00009 -0.00018 -0.00009 1.92160 A49 1.92241 -0.00003 -0.00022 -0.00002 -0.00024 1.92217 A50 1.91733 0.00003 0.00019 0.00001 0.00020 1.91753 A51 1.92238 -0.00000 -0.00005 -0.00020 -0.00025 1.92213 A52 1.97749 -0.00010 -0.00010 0.00053 0.00043 1.97792 A53 1.91846 0.00002 0.00026 0.00006 0.00033 1.91879 A54 1.83903 0.00004 0.00005 -0.00029 -0.00024 1.83879 A55 1.96778 0.00000 -0.00015 -0.00022 -0.00037 1.96741 A56 1.86290 0.00004 -0.00008 -0.00001 -0.00008 1.86281 A57 1.89077 0.00001 0.00002 -0.00012 -0.00009 1.89068 A58 1.89874 0.00001 0.00012 0.00016 0.00028 1.89901 A59 1.91661 0.00000 -0.00000 -0.00001 -0.00001 1.91660 A60 1.91355 -0.00001 0.00001 0.00001 0.00002 1.91357 A61 1.90257 -0.00000 -0.00004 0.00001 -0.00003 1.90254 A62 1.92461 -0.00000 -0.00003 -0.00004 -0.00007 1.92454 A63 1.90771 -0.00000 -0.00005 -0.00013 -0.00018 1.90753 A64 1.94272 0.00008 -0.00078 0.00065 -0.00012 1.94260 A65 1.82893 0.00005 0.00034 -0.00012 0.00021 1.82915 A66 1.91160 -0.00011 -0.00001 0.00009 0.00007 1.91167 A67 1.93652 0.00008 0.00038 -0.00026 0.00013 1.93664 A68 1.94381 -0.00010 -0.00030 -0.00012 -0.00042 1.94338 A69 1.89638 0.00000 0.00043 -0.00025 0.00018 1.89657 A70 1.95832 -0.00003 -0.00009 -0.00019 -0.00027 1.95804 A71 1.88690 0.00003 0.00005 0.00025 0.00030 1.88720 A72 1.88251 -0.00001 -0.00000 -0.00021 -0.00021 1.88230 A73 1.93049 -0.00001 0.00003 0.00006 0.00009 1.93058 A74 1.91331 0.00002 0.00007 0.00008 0.00014 1.91346 A75 1.89042 -0.00001 -0.00006 0.00002 -0.00004 1.89038 A76 1.97077 0.00002 0.00008 0.00016 0.00024 1.97101 A77 1.89701 -0.00001 -0.00007 0.00016 0.00009 1.89710 A78 1.88595 0.00001 0.00001 -0.00029 -0.00027 1.88567 A79 1.90754 -0.00000 -0.00003 -0.00014 -0.00018 1.90737 A80 1.91670 -0.00002 0.00001 -0.00006 -0.00005 1.91665 A81 1.88380 0.00000 -0.00001 0.00018 0.00017 1.88396 A82 1.87253 -0.00045 0.00077 -0.00064 0.00013 1.87267 A83 1.91368 -0.00001 -0.00019 0.00008 -0.00010 1.91358 A84 1.89800 0.00034 0.00050 0.00002 0.00052 1.89851 A85 1.95490 0.00006 -0.00056 -0.00003 -0.00059 1.95431 A86 1.92115 0.00010 -0.00024 0.00052 0.00028 1.92143 A87 1.90270 -0.00002 -0.00024 0.00004 -0.00020 1.90250 A88 1.93172 -0.00006 -0.00012 -0.00005 -0.00017 1.93155 A89 1.90700 0.00001 0.00003 -0.00007 -0.00005 1.90695 A90 1.91649 0.00000 0.00001 0.00003 0.00005 1.91654 A91 1.87924 0.00001 -0.00018 -0.00010 -0.00028 1.87895 A92 1.95357 0.00003 0.00016 0.00013 0.00029 1.95387 A93 1.87409 0.00000 0.00010 0.00006 0.00016 1.87425 A94 1.94353 0.00003 0.00020 0.00013 0.00033 1.94386 A95 1.92723 -0.00001 -0.00018 -0.00018 -0.00036 1.92687 A96 1.93927 0.00001 0.00005 0.00004 0.00009 1.93936 A97 1.89011 -0.00002 0.00007 -0.00021 -0.00014 1.88996 A98 1.87768 -0.00002 -0.00010 0.00006 -0.00004 1.87765 A99 1.88389 0.00001 -0.00004 0.00014 0.00011 1.88399 A100 1.94878 -0.00002 0.00003 -0.00003 -0.00000 1.94877 A101 1.92772 -0.00000 -0.00011 -0.00012 -0.00023 1.92749 A102 1.93766 0.00001 0.00009 0.00012 0.00021 1.93787 A103 1.87598 0.00001 -0.00004 0.00004 0.00000 1.87598 A104 1.89025 0.00001 -0.00006 0.00001 -0.00005 1.89020 A105 1.88094 -0.00000 0.00009 -0.00002 0.00007 1.88101 A106 1.88800 -0.00017 0.00058 0.00028 0.00086 1.88886 A107 1.86945 -0.00009 0.00035 0.00015 0.00051 1.86996 A108 1.92632 0.00005 -0.00037 -0.00029 -0.00066 1.92566 A109 1.96515 0.00031 -0.00045 -0.00029 -0.00073 1.96442 A110 1.89753 -0.00007 -0.00018 0.00003 -0.00015 1.89738 A111 1.91721 -0.00003 0.00007 0.00011 0.00017 1.91739 A112 1.93524 0.00003 0.00094 0.00003 0.00097 1.93621 A113 1.83875 -0.00002 -0.00025 -0.00010 -0.00035 1.83840 A114 1.88060 -0.00008 -0.00023 -0.00014 -0.00038 1.88023 A115 1.96995 -0.00002 -0.00058 0.00010 -0.00048 1.96946 A116 1.90178 0.00000 0.00001 -0.00006 -0.00005 1.90173 A117 1.93516 0.00008 0.00015 0.00015 0.00030 1.93545 A118 2.01355 -0.00003 -0.00036 -0.00026 -0.00063 2.01293 A119 1.97585 0.00006 0.00023 0.00030 0.00052 1.97637 A120 1.95720 -0.00002 -0.00023 -0.00017 -0.00039 1.95681 A121 1.76511 -0.00002 0.00029 0.00008 0.00037 1.76548 A122 1.87379 0.00002 0.00013 0.00011 0.00024 1.87403 A123 1.86278 -0.00002 0.00001 -0.00002 -0.00001 1.86277 A124 1.92458 0.00000 0.00006 -0.00002 0.00003 1.92462 A125 1.88641 0.00004 0.00007 0.00003 0.00010 1.88651 A126 1.91638 -0.00001 0.00003 0.00011 0.00014 1.91652 A127 1.78489 -0.00008 -0.00022 -0.00025 -0.00046 1.78442 A128 1.98990 0.00002 -0.00002 0.00001 -0.00001 1.98989 A129 1.95602 0.00003 0.00007 0.00011 0.00018 1.95620 A130 2.12327 0.00004 0.00011 -0.00001 0.00010 2.12338 A131 2.12435 -0.00001 0.00002 0.00024 0.00026 2.12461 A132 2.03556 -0.00003 -0.00013 -0.00023 -0.00037 2.03519 A133 2.13808 0.00001 0.00009 0.00008 0.00017 2.13825 A134 2.12823 0.00001 -0.00002 -0.00013 -0.00015 2.12808 A135 2.01684 -0.00002 -0.00007 0.00005 -0.00002 2.01683 A136 2.07445 -0.00002 -0.00003 -0.00026 -0.00028 2.07417 A137 2.14650 0.00006 0.00007 0.00039 0.00046 2.14696 A138 2.06223 -0.00004 -0.00004 -0.00013 -0.00018 2.06206 A139 2.23629 0.00001 -0.00016 -0.00022 -0.00039 2.23590 A140 1.84069 -0.00004 -0.00001 0.00001 -0.00000 1.84069 A141 2.20613 0.00003 0.00017 0.00021 0.00039 2.20652 A142 2.32384 -0.00005 0.00005 0.00012 0.00017 2.32401 A143 1.92796 0.00004 0.00000 -0.00007 -0.00007 1.92789 A144 2.03137 0.00001 -0.00005 -0.00005 -0.00010 2.03126 A145 1.97523 0.00010 -0.00005 -0.00000 -0.00006 1.97518 A146 2.11423 -0.00005 0.00010 -0.00012 -0.00002 2.11421 A147 2.19366 -0.00005 -0.00004 0.00013 0.00008 2.19375 A148 2.24451 0.00002 0.00001 0.00005 0.00006 2.24457 A149 2.01903 -0.00001 -0.00002 -0.00002 -0.00003 2.01899 A150 2.01965 -0.00001 0.00000 -0.00003 -0.00003 2.01962 D1 3.02163 0.00002 0.00108 0.00011 0.00119 3.02282 D2 0.94071 0.00001 0.00106 0.00000 0.00107 0.94177 D3 -1.15558 0.00002 0.00112 0.00016 0.00129 -1.15430 D4 -3.08214 -0.00045 0.00085 0.00107 0.00192 -3.08022 D5 1.28496 -0.00013 0.00185 0.00110 0.00295 1.28791 D6 -0.89380 -0.00027 0.00187 0.00089 0.00276 -0.89104 D7 -0.25000 0.00003 0.01111 0.00112 0.01223 -0.23777 D8 1.65417 -0.00013 0.01072 0.00079 0.01151 1.66567 D9 -2.36683 -0.00004 0.01052 0.00130 0.01182 -2.35502 D10 -0.91850 -0.00025 -0.00313 -0.00019 -0.00332 -0.92181 D11 -2.84739 0.00022 -0.00256 -0.00032 -0.00288 -2.85027 D12 1.17923 -0.00001 -0.00296 -0.00045 -0.00340 1.17583 D13 3.12893 0.00024 0.00005 -0.00012 -0.00008 3.12885 D14 1.26525 0.00004 0.00075 0.00016 0.00091 1.26616 D15 -0.97154 -0.00007 0.00030 0.00016 0.00046 -0.97108 D16 1.98227 -0.00080 -0.00446 -0.00116 -0.00562 1.97665 D17 -2.42058 -0.00026 -0.00444 -0.00118 -0.00562 -2.42620 D18 -0.11667 -0.00029 -0.00452 -0.00148 -0.00600 -0.12267 D19 -0.83985 -0.00003 -0.00189 -0.00141 -0.00329 -0.84315 D20 -2.71920 -0.00002 -0.00179 -0.00190 -0.00369 -2.72289 D21 1.28684 0.00000 -0.00163 -0.00152 -0.00315 1.28369 D22 -3.12526 -0.00004 0.00023 -0.00184 -0.00161 -3.12687 D23 -1.26558 -0.00001 -0.00008 -0.00143 -0.00152 -1.26709 D24 0.94604 -0.00002 -0.00003 -0.00151 -0.00154 0.94450 D25 -1.78530 0.00002 0.00499 -0.00624 -0.00125 -1.78654 D26 2.67137 -0.00002 0.00489 -0.00625 -0.00136 2.67001 D27 0.44099 -0.00000 0.00500 -0.00623 -0.00123 0.43976 D28 2.80727 -0.00002 0.00044 -0.00198 -0.00154 2.80573 D29 -1.64699 -0.00003 0.00055 -0.00221 -0.00166 -1.64865 D30 0.58232 -0.00004 0.00053 -0.00223 -0.00169 0.58063 D31 -2.06979 0.00019 -0.00372 -0.00060 -0.00432 -2.07411 D32 2.11898 0.00001 -0.00397 -0.00057 -0.00454 2.11445 D33 0.08741 0.00003 -0.00464 -0.00025 -0.00489 0.08251 D34 -2.93865 0.00003 -0.00753 -0.00184 -0.00937 -2.94802 D35 -0.81182 -0.00018 -0.00785 -0.00222 -0.01006 -0.82188 D36 1.26709 -0.00002 -0.00794 -0.00212 -0.01006 1.25703 D37 -1.48330 -0.00002 0.00036 0.00068 0.00105 -1.48225 D38 2.86205 0.00005 0.00055 0.00097 0.00153 2.86358 D39 0.72356 0.00000 0.00040 0.00076 0.00116 0.72472 D40 -1.31209 0.00007 -0.00153 0.00426 0.00273 -1.30936 D41 0.90703 0.00001 -0.00160 0.00444 0.00284 0.90986 D42 2.94074 0.00005 -0.00142 0.00417 0.00276 2.94350 D43 1.11672 -0.00000 -0.00044 -0.00034 -0.00078 1.11595 D44 3.13846 0.00000 -0.00015 -0.00020 -0.00035 3.13811 D45 -1.03575 0.00001 -0.00014 -0.00014 -0.00028 -1.03603 D46 -2.28283 -0.00020 0.00516 0.00246 0.00761 -2.27522 D47 -0.16027 0.00002 0.00515 0.00236 0.00751 -0.15276 D48 1.92636 -0.00004 0.00524 0.00242 0.00765 1.93402 D49 1.88786 -0.00008 -0.00504 -0.00231 -0.00735 1.88051 D50 -0.24872 -0.00005 -0.00471 -0.00239 -0.00710 -0.25583 D51 -2.31551 -0.00011 -0.00464 -0.00245 -0.00708 -2.32259 D52 -1.39657 0.00002 0.00040 -0.00152 -0.00111 -1.39768 D53 2.76695 0.00002 0.00044 -0.00155 -0.00111 2.76583 D54 0.72693 0.00002 0.00048 -0.00169 -0.00121 0.72572 D55 1.79832 -0.00003 -0.00205 -0.00425 -0.00630 1.79201 D56 -0.32135 -0.00003 -0.00202 -0.00429 -0.00630 -0.32766 D57 -2.36137 -0.00003 -0.00197 -0.00443 -0.00640 -2.36776 D58 0.01553 -0.00003 -0.00080 -0.00078 -0.00158 0.01395 D59 -3.12306 -0.00000 -0.00044 -0.00022 -0.00066 -3.12372 D60 3.10385 0.00002 0.00165 0.00195 0.00361 3.10746 D61 -0.03474 0.00005 0.00201 0.00251 0.00452 -0.03022 D62 1.43094 0.00004 -0.00071 0.00379 0.00309 1.43402 D63 -2.71872 0.00003 -0.00069 0.00392 0.00322 -2.71550 D64 -0.67812 0.00004 -0.00074 0.00395 0.00322 -0.67490 D65 -1.60245 0.00002 0.00076 0.00193 0.00269 -1.59977 D66 0.53107 0.00001 0.00077 0.00205 0.00282 0.53390 D67 2.57168 0.00001 0.00073 0.00209 0.00282 2.57449 D68 0.04691 0.00001 0.00121 -0.00043 0.00078 0.04769 D69 -3.08590 0.00001 0.00123 -0.00052 0.00071 -3.08519 D70 3.08012 0.00003 -0.00025 0.00144 0.00118 3.08131 D71 -0.05270 0.00003 -0.00022 0.00134 0.00112 -0.05158 D72 0.00481 -0.00001 0.00036 -0.00302 -0.00266 0.00215 D73 -3.13554 -0.00001 0.00010 -0.00274 -0.00264 -3.13818 D74 -3.10283 -0.00005 -0.00065 0.00132 0.00066 -3.10217 D75 0.04000 -0.00004 -0.00091 0.00159 0.00068 0.04069 D76 2.91321 0.00002 0.00260 0.00101 0.00362 2.91683 D77 0.85080 0.00006 0.00206 0.00082 0.00287 0.85367 D78 -1.27781 -0.00005 0.00239 0.00084 0.00324 -1.27457 D79 -0.32403 0.00000 0.00384 0.00131 0.00515 -0.31888 D80 -2.38645 0.00003 0.00329 0.00112 0.00440 -2.38204 D81 1.76814 -0.00008 0.00363 0.00114 0.00477 1.77291 D82 -0.08034 -0.00004 0.00066 -0.00010 0.00057 -0.07978 D83 3.07407 -0.00005 0.00091 -0.00014 0.00078 3.07485 D84 3.14078 -0.00001 -0.00040 -0.00035 -0.00076 3.14002 D85 0.01201 -0.00002 -0.00015 -0.00040 -0.00055 0.01146 D86 -3.07749 0.00003 -0.00078 0.00002 -0.00076 -3.07825 D87 0.07524 0.00001 -0.00101 -0.00009 -0.00110 0.07414 D88 -0.01570 0.00003 0.00020 0.00026 0.00046 -0.01523 D89 3.13703 0.00000 -0.00002 0.00015 0.00013 3.13716 D90 -3.13759 -0.00000 0.00051 -0.00053 -0.00002 -3.13761 D91 -0.00386 0.00001 0.00005 -0.00026 -0.00021 -0.00407 D92 0.01208 -0.00003 -0.00016 -0.00000 -0.00016 0.01192 D93 -3.14124 0.00000 0.00008 0.00011 0.00019 -3.14105 D94 3.13336 0.00001 -0.00049 0.00059 0.00011 3.13347 D95 -0.00941 0.00001 -0.00024 0.00033 0.00009 -0.00932 D96 0.00232 0.00001 -0.00025 0.00062 0.00037 0.00269 D97 -3.13660 -0.00001 0.00071 -0.00085 -0.00014 -3.13674 D98 -3.13351 -0.00001 -0.00006 0.00016 0.00011 -3.13340 D99 -0.00727 0.00001 -0.00036 0.00021 -0.00015 -0.00742 D100 0.00592 -0.00001 0.00053 -0.00087 -0.00034 0.00558 D101 -3.13835 0.00000 -0.00042 0.00060 0.00017 -3.13818 D102 -0.78496 0.00002 -0.00414 -0.00029 -0.00443 -0.78939 D103 -2.97794 0.00007 -0.00429 -0.00063 -0.00492 -2.98286 D104 1.23127 0.00003 -0.00418 -0.00036 -0.00454 1.22672 D105 1.29496 -0.00004 -0.00441 -0.00010 -0.00451 1.29045 D106 -0.89803 0.00001 -0.00456 -0.00044 -0.00500 -0.90303 D107 -2.97200 -0.00003 -0.00445 -0.00017 -0.00463 -2.97663 D108 -2.84091 -0.00005 -0.00437 -0.00026 -0.00463 -2.84554 D109 1.24929 0.00001 -0.00452 -0.00061 -0.00512 1.24417 D110 -0.82469 -0.00003 -0.00441 -0.00033 -0.00474 -0.82943 D111 -2.93675 -0.00023 -0.00358 -0.00107 -0.00465 -2.94140 D112 -0.90724 -0.00007 -0.00340 -0.00098 -0.00439 -0.91162 D113 1.20768 -0.00008 -0.00279 -0.00156 -0.00436 1.20333 D114 1.24276 -0.00016 -0.00350 -0.00148 -0.00498 1.23778 D115 -3.01091 0.00001 -0.00333 -0.00139 -0.00472 -3.01563 D116 -0.89599 -0.00000 -0.00272 -0.00197 -0.00469 -0.90068 D117 -0.87780 -0.00016 -0.00342 -0.00123 -0.00465 -0.88245 D118 1.15171 0.00001 -0.00325 -0.00114 -0.00438 1.14733 D119 -3.01655 -0.00000 -0.00264 -0.00172 -0.00436 -3.02091 D120 -0.92573 0.00001 0.00058 -0.00173 -0.00115 -0.92688 D121 -3.02620 0.00003 0.00049 -0.00144 -0.00095 -3.02714 D122 1.16713 0.00002 0.00062 -0.00153 -0.00091 1.16622 D123 1.09297 -0.00003 0.00040 -0.00146 -0.00106 1.09192 D124 -1.00749 -0.00001 0.00030 -0.00116 -0.00086 -1.00835 D125 -3.09735 -0.00002 0.00044 -0.00126 -0.00082 -3.09817 D126 -3.07266 -0.00001 0.00046 -0.00158 -0.00112 -3.07379 D127 1.11006 0.00001 0.00037 -0.00129 -0.00092 1.10914 D128 -0.97980 -0.00000 0.00050 -0.00138 -0.00088 -0.98068 D129 0.98693 0.00003 -0.00088 -0.00043 -0.00130 0.98563 D130 3.07337 0.00003 -0.00098 -0.00047 -0.00146 3.07192 D131 -1.12436 0.00003 -0.00089 -0.00050 -0.00138 -1.12575 D132 -1.00784 -0.00002 -0.00095 -0.00043 -0.00138 -1.00922 D133 1.07861 -0.00002 -0.00105 -0.00048 -0.00153 1.07707 D134 -3.11913 -0.00002 -0.00096 -0.00050 -0.00146 -3.12059 D135 -3.12841 -0.00001 -0.00077 -0.00029 -0.00105 -3.12947 D136 -1.04197 -0.00001 -0.00087 -0.00034 -0.00121 -1.04318 D137 1.04348 -0.00001 -0.00078 -0.00036 -0.00114 1.04234 D138 -0.69354 0.00006 -0.00166 -0.00211 -0.00377 -0.69731 D139 2.44505 0.00004 -0.00202 -0.00267 -0.00469 2.44037 D140 1.53100 -0.00005 -0.00170 -0.00152 -0.00322 1.52778 D141 -1.61360 -0.00008 -0.00206 -0.00208 -0.00414 -1.61774 D142 -2.69452 0.00001 -0.00187 -0.00173 -0.00361 -2.69813 D143 0.44407 -0.00002 -0.00223 -0.00229 -0.00452 0.43955 D144 3.08319 0.00001 0.00026 0.00031 0.00057 3.08376 D145 0.97464 -0.00001 0.00023 0.00009 0.00032 0.97496 D146 -1.10880 -0.00001 0.00025 -0.00002 0.00023 -1.10858 D147 -1.11032 0.00002 0.00030 0.00040 0.00070 -1.10962 D148 3.06431 0.00000 0.00027 0.00018 0.00045 3.06476 D149 0.98087 0.00000 0.00029 0.00007 0.00036 0.98123 D150 0.98405 0.00001 0.00019 0.00022 0.00042 0.98447 D151 -1.12450 -0.00000 0.00017 -0.00000 0.00016 -1.12434 D152 3.07524 -0.00000 0.00018 -0.00011 0.00007 3.07531 D153 -2.99391 0.00001 0.00040 0.00043 0.00084 -2.99307 D154 -0.92743 0.00000 0.00013 0.00023 0.00036 -0.92707 D155 1.12377 0.00001 0.00027 0.00028 0.00055 1.12432 D156 -0.88021 0.00001 0.00035 0.00064 0.00099 -0.87922 D157 1.18627 -0.00001 0.00008 0.00043 0.00051 1.18678 D158 -3.04572 0.00001 0.00022 0.00048 0.00070 -3.04501 D159 1.18322 0.00000 0.00033 0.00073 0.00106 1.18427 D160 -3.03349 -0.00001 0.00005 0.00053 0.00058 -3.03291 D161 -0.98229 -0.00000 0.00019 0.00058 0.00077 -0.98152 D162 1.09746 -0.00032 0.00271 -0.00001 0.00269 1.10015 D163 -3.12739 -0.00034 0.00264 -0.00005 0.00260 -3.12480 D164 -0.96957 -0.00025 0.00243 0.00018 0.00261 -0.96696 D165 -1.00339 -0.00005 0.00277 0.00032 0.00308 -1.00031 D166 1.05494 -0.00007 0.00270 0.00028 0.00299 1.05793 D167 -3.07042 0.00003 0.00249 0.00051 0.00300 -3.06742 D168 -3.12324 -0.00012 0.00362 -0.00008 0.00354 -3.11970 D169 -1.06491 -0.00014 0.00355 -0.00011 0.00345 -1.06147 D170 1.09291 -0.00005 0.00334 0.00011 0.00346 1.09637 D171 0.63228 -0.00000 0.00210 0.00061 0.00270 0.63498 D172 -2.51804 -0.00000 0.00207 0.00070 0.00277 -2.51527 D173 -1.45101 0.00001 0.00224 0.00079 0.00303 -1.44798 D174 1.68186 0.00001 0.00221 0.00089 0.00310 1.68496 D175 2.77639 -0.00002 0.00214 0.00071 0.00285 2.77924 D176 -0.37392 -0.00002 0.00211 0.00080 0.00291 -0.37101 D177 2.63621 0.00004 -0.00313 -0.00107 -0.00420 2.63201 D178 0.49759 -0.00001 -0.00341 -0.00135 -0.00476 0.49283 D179 -1.45103 0.00001 -0.00359 -0.00139 -0.00498 -1.45601 D180 -1.57368 -0.00005 -0.00245 -0.00080 -0.00325 -1.57693 D181 2.57088 -0.00010 -0.00273 -0.00107 -0.00380 2.56708 D182 0.62226 -0.00007 -0.00291 -0.00112 -0.00403 0.61824 D183 0.54374 0.00005 -0.00294 -0.00087 -0.00381 0.53993 D184 -1.59488 -0.00000 -0.00322 -0.00115 -0.00436 -1.59924 D185 2.73969 0.00002 -0.00340 -0.00119 -0.00459 2.73510 D186 -1.45058 0.00001 0.00233 0.00149 0.00382 -1.44676 D187 0.55248 0.00002 0.00232 0.00139 0.00371 0.55619 D188 2.66759 0.00001 0.00225 0.00136 0.00362 2.67121 D189 2.71852 0.00001 0.00168 0.00146 0.00314 2.72165 D190 -1.56161 0.00001 0.00167 0.00136 0.00302 -1.55859 D191 0.55351 0.00001 0.00160 0.00133 0.00293 0.55644 D192 0.57925 -0.00004 0.00198 0.00134 0.00333 0.58258 D193 2.58230 -0.00004 0.00197 0.00124 0.00322 2.58552 D194 -1.58576 -0.00004 0.00191 0.00122 0.00313 -1.58264 D195 -0.75438 -0.00001 0.00079 -0.00002 0.00077 -0.75361 D196 -2.78519 0.00001 0.00080 0.00011 0.00091 -2.78429 D197 1.35968 0.00002 0.00092 0.00020 0.00111 1.36079 D198 1.41017 -0.00002 0.00066 -0.00013 0.00052 1.41069 D199 -0.62065 -0.00000 0.00067 -0.00000 0.00066 -0.61998 D200 -2.75896 0.00001 0.00079 0.00009 0.00087 -2.75809 D201 -2.91599 -0.00001 0.00092 0.00001 0.00093 -2.91506 D202 1.33638 0.00000 0.00093 0.00014 0.00107 1.33745 D203 -0.80193 0.00001 0.00105 0.00023 0.00128 -0.80065 D204 -0.00153 -0.00000 0.00015 -0.00085 -0.00070 -0.00223 D205 -3.13490 -0.00002 0.00063 -0.00113 -0.00050 -3.13541 D206 3.14129 0.00000 -0.00011 -0.00057 -0.00068 3.14061 D207 0.00792 -0.00001 0.00037 -0.00085 -0.00048 0.00743 D208 -0.00535 0.00001 0.00007 0.00041 0.00048 -0.00486 D209 3.12984 0.00002 -0.00030 0.00064 0.00033 3.13017 D210 -3.13441 -0.00001 0.00032 0.00038 0.00070 -3.13371 D211 0.00078 0.00000 -0.00006 0.00060 0.00054 0.00133 Item Value Threshold Converged? Maximum Force 0.001018 0.002500 YES RMS Force 0.000123 0.001667 YES Maximum Displacement 0.040770 0.010000 NO RMS Displacement 0.008495 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H36N7O16P3S)] Deg. of freedom 246 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -12.080694 -1.802837 -1.993053 2 15 0 0.790882 4.252563 -0.588060 3 15 0 3.314522 3.169347 -0.859827 4 15 0 8.076350 -1.724070 0.021591 5 8 0 1.865934 3.109633 -0.062460 6 8 0 -0.472997 4.102574 0.335892 7 8 0 4.166584 2.014481 -0.180106 8 8 0 6.533730 -2.153305 0.147296 9 8 0 0.316378 3.698483 -2.014555 10 8 0 4.004653 4.482401 -0.292072 11 8 0 8.772600 -2.734343 1.060854 12 8 0 8.456662 -2.339199 -1.418695 13 8 0 -1.380797 0.673313 2.545995 14 8 0 4.508437 -3.684076 -0.802064 15 8 0 4.079448 -0.591930 0.975857 16 8 0 1.445776 5.586935 -0.581141 17 8 0 3.077094 3.049564 -2.324082 18 8 0 8.391457 -0.289374 0.212400 19 8 0 -3.490822 -0.649531 1.265643 20 8 0 -8.822985 -0.438900 1.288219 21 7 0 -4.892852 0.901360 2.129039 22 7 0 -8.219575 -1.228496 -0.757434 23 7 0 -2.280062 -3.094551 0.221858 24 7 0 2.176337 -1.907388 0.670924 25 7 0 0.062484 -1.261126 1.077543 26 7 0 -0.633507 -4.535828 -0.549314 27 7 0 1.727028 -4.067471 -0.399921 28 6 0 -2.127699 2.327854 0.842160 29 6 0 -2.479240 1.406608 2.068391 30 6 0 -10.532405 -0.880287 -1.589972 31 6 0 -0.805476 3.009405 1.245517 32 6 0 -9.500526 -1.867142 -1.029320 33 6 0 -6.099373 0.102204 1.936828 34 6 0 4.538034 0.843392 -0.948225 35 6 0 -6.620532 0.143375 0.493042 36 6 0 -1.933854 1.520917 -0.454488 37 6 0 -3.225248 3.389780 0.646340 38 6 0 3.644307 -1.907062 0.704123 39 6 0 5.090917 -0.183647 0.030907 40 6 0 4.269636 -2.324216 -0.651246 41 6 0 5.550204 -1.480463 -0.659373 42 6 0 -3.659345 0.458315 1.781438 43 6 0 -7.988476 -0.530406 0.393951 44 6 0 -0.979005 -3.370614 0.046079 45 6 0 1.362174 -2.919090 0.199105 46 6 0 0.057353 -2.497411 0.457049 47 6 0 1.334833 -0.950612 1.194137 48 6 0 0.660322 -4.808192 -0.733658 49 1 0 -12.828117 -0.720224 -2.294365 50 1 0 1.117647 3.512319 -2.560091 51 1 0 3.346613 5.222490 -0.326779 52 1 0 8.980278 -2.273212 1.890677 53 1 0 9.255978 -1.914892 -1.773293 54 1 0 -1.168064 -0.077292 1.941603 55 1 0 3.619809 -4.112546 -0.777635 56 1 0 -4.975069 1.803494 2.575730 57 1 0 -7.514820 -1.224943 -1.480994 58 1 0 -2.951884 -3.775850 -0.099230 59 1 0 -2.601712 -2.220355 0.632404 60 1 0 -2.764903 2.074002 2.894036 61 1 0 -10.741371 -0.117678 -0.836387 62 1 0 -10.145088 -0.399306 -2.493391 63 1 0 -0.892183 3.480474 2.228485 64 1 0 0.015516 2.296241 1.272429 65 1 0 -9.329394 -2.687663 -1.733848 66 1 0 -9.869255 -2.290848 -0.091792 67 1 0 -6.874552 0.471430 2.610497 68 1 0 -5.870924 -0.929366 2.219255 69 1 0 3.665347 0.465829 -1.487743 70 1 0 5.309064 1.126437 -1.671348 71 1 0 -6.741117 1.189716 0.181029 72 1 0 -5.888232 -0.316215 -0.179109 73 1 0 -3.375819 3.989199 1.554163 74 1 0 -1.206096 0.714818 -0.317693 75 1 0 -1.578403 2.171370 -1.258862 76 1 0 -2.874392 1.065485 -0.779836 77 1 0 -2.952498 4.076587 -0.159278 78 1 0 -4.179634 2.923972 0.379683 79 1 0 3.978516 -2.589995 1.494527 80 1 0 5.909750 0.268518 0.594801 81 1 0 3.620914 -1.924956 -1.450426 82 1 0 5.938822 -1.332610 -1.671125 83 1 0 1.724558 -0.046109 1.636720 84 1 0 0.877710 -5.756071 -1.220952 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0785789 0.0212648 0.0179437 808 basis functions, 1584 primitive gaussians, 808 cartesian basis functions 200 alpha electrons 200 beta electrons nuclear repulsion energy 7630.0829029451 Hartrees. NAtoms= 84 NActive= 84 NUniq= 84 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) (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) (A) (A) (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= 9.98D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -3831.30214277 A.U. after 10 cycles Convg = 0.3844D-08 -V/T = 2.0071 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000433971 RMS 0.000065922 Step number 108 out of a maximum of 457 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.50D+00 RLast= 5.12D-02 DXMaxT set to 1.91D-01 Eigenvalues --- 0.00007 0.00051 0.00176 0.00205 0.00251 Eigenvalues --- 0.00260 0.00270 0.00297 0.00392 0.00426 Eigenvalues --- 0.00445 0.00512 0.00639 0.00669 0.00754 Eigenvalues --- 0.00922 0.00997 0.01140 0.01281 0.01372 Eigenvalues --- 0.01561 0.01822 0.01888 0.01934 0.02117 Eigenvalues --- 0.02151 0.02206 0.02233 0.02321 0.02441 Eigenvalues --- 0.02478 0.02558 0.02670 0.02734 0.02832 Eigenvalues --- 0.02908 0.02953 0.03065 0.03242 0.03438 Eigenvalues --- 0.03566 0.03738 0.03989 0.04195 0.04339 Eigenvalues --- 0.04402 0.04504 0.04532 0.04630 0.04889 Eigenvalues --- 0.05001 0.05062 0.05181 0.05246 0.05309 Eigenvalues --- 0.05356 0.05384 0.05420 0.05455 0.05481 Eigenvalues --- 0.05502 0.05517 0.05573 0.05582 0.05655 Eigenvalues --- 0.05753 0.05782 0.05858 0.05980 0.06059 Eigenvalues --- 0.06079 0.06492 0.06783 0.06951 0.07473 Eigenvalues --- 0.07608 0.08491 0.09092 0.09148 0.09708 Eigenvalues --- 0.09782 0.09902 0.10126 0.10901 0.11667 Eigenvalues --- 0.12021 0.12240 0.12639 0.12905 0.12971 Eigenvalues --- 0.13198 0.13542 0.13564 0.13984 0.14021 Eigenvalues --- 0.14261 0.14372 0.15041 0.15312 0.15544 Eigenvalues --- 0.15728 0.15783 0.15855 0.15931 0.15952 Eigenvalues --- 0.15969 0.16001 0.16015 0.16031 0.16039 Eigenvalues --- 0.16043 0.16104 0.16128 0.16205 0.16257 Eigenvalues --- 0.16534 0.16607 0.16713 0.16895 0.17290 Eigenvalues --- 0.17582 0.17832 0.18341 0.18645 0.19275 Eigenvalues --- 0.20072 0.20327 0.20895 0.20931 0.21257 Eigenvalues --- 0.21650 0.21872 0.21965 0.22081 0.22239 Eigenvalues --- 0.22373 0.22543 0.22801 0.23462 0.23652 Eigenvalues --- 0.24021 0.24314 0.24735 0.24835 0.24937 Eigenvalues --- 0.25067 0.25220 0.25407 0.25711 0.25775 Eigenvalues --- 0.26013 0.26145 0.26372 0.26483 0.26973 Eigenvalues --- 0.27022 0.27504 0.27553 0.27817 0.28043 Eigenvalues --- 0.28354 0.29362 0.29549 0.29984 0.32608 Eigenvalues --- 0.33702 0.33893 0.33958 0.34089 0.34161 Eigenvalues --- 0.34182 0.34221 0.34257 0.34294 0.34337 Eigenvalues --- 0.34435 0.34441 0.34445 0.34495 0.34505 Eigenvalues --- 0.34550 0.34589 0.34633 0.34649 0.34676 Eigenvalues --- 0.34919 0.35181 0.35677 0.36041 0.37006 Eigenvalues --- 0.37900 0.38724 0.39524 0.40051 0.41480 Eigenvalues --- 0.41782 0.43392 0.43878 0.44251 0.45020 Eigenvalues --- 0.46307 0.47305 0.47693 0.48355 0.49471 Eigenvalues --- 0.50346 0.50996 0.51435 0.51634 0.52241 Eigenvalues --- 0.52541 0.53391 0.54066 0.55215 0.55605 Eigenvalues --- 0.56814 0.58248 0.60827 0.61095 0.61931 Eigenvalues --- 0.63591 0.64994 0.67039 0.69058 0.69908 Eigenvalues --- 0.71448 0.74154 0.76067 0.76624 0.77053 Eigenvalues --- 0.78752 0.84965 0.91320 0.92445 0.93491 Eigenvalues --- 0.94345 0.95863 0.98115 0.98982 1.00317 Eigenvalues --- 1.00332 1.01704 1.08081 1.13907 2.68739 Eigenvalues --- 13.199411000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.17116 0.55675 -1.43131 0.53006 -0.24328 DIIS coeff's: 0.41664 Cosine: 0.620 > 0.500 Length: 1.614 GDIIS step was calculated using 6 of the last 56 vectors. Iteration 1 RMS(Cart)= 0.00949325 RMS(Int)= 0.00002469 Iteration 2 RMS(Cart)= 0.00013185 RMS(Int)= 0.00000676 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000676 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.49000 0.00000 -0.00008 0.00000 -0.00008 3.48991 R2 2.55042 0.00000 -0.00003 -0.00002 -0.00004 2.55037 R3 3.12707 0.00026 0.00048 -0.00003 0.00044 3.12751 R4 2.97209 -0.00003 -0.00010 0.00029 0.00019 2.97228 R5 3.02772 -0.00022 0.00032 -0.00040 -0.00009 3.02763 R6 2.80895 -0.00008 -0.00002 -0.00018 -0.00020 2.80875 R7 3.12678 -0.00032 0.00003 -0.00022 -0.00019 3.12659 R8 3.00089 0.00018 0.00029 0.00038 0.00067 3.00155 R9 3.00148 0.00020 0.00000 0.00022 0.00023 3.00170 R10 2.81231 -0.00004 -0.00021 -0.00006 -0.00026 2.81204 R11 3.03519 -0.00005 0.00005 -0.00009 -0.00004 3.03515 R12 3.03857 -0.00012 0.00009 -0.00008 0.00001 3.03858 R13 3.04559 -0.00003 0.00006 0.00002 0.00008 3.04567 R14 2.79913 -0.00000 -0.00004 0.00001 -0.00004 2.79909 R15 2.75989 0.00005 0.00008 -0.00013 -0.00005 2.75984 R16 2.73810 0.00004 -0.00038 0.00047 0.00010 2.73820 R17 2.71934 0.00003 0.00008 0.00009 0.00017 2.71951 R18 1.86528 -0.00005 -0.00022 -0.00010 -0.00032 1.86497 R19 1.87260 -0.00014 -0.00034 -0.00046 -0.00080 1.87179 R20 1.83642 -0.00003 -0.00004 -0.00007 -0.00011 1.83631 R21 1.83671 -0.00002 -0.00004 -0.00007 -0.00011 1.83660 R22 2.65397 -0.00007 -0.00016 -0.00019 -0.00035 2.65363 R23 1.86495 -0.00002 0.00000 -0.00006 -0.00006 1.86490 R24 2.62460 0.00003 0.00010 0.00012 0.00022 2.62482 R25 1.86485 0.00003 -0.00015 -0.00004 -0.00018 1.86467 R26 2.66763 -0.00006 -0.00011 0.00002 -0.00009 2.66755 R27 2.72717 -0.00008 -0.00044 -0.00022 -0.00065 2.72651 R28 2.33117 -0.00001 0.00008 -0.00004 0.00005 2.33121 R29 2.31790 -0.00001 -0.00004 -0.00001 -0.00005 2.31784 R30 2.75880 -0.00000 -0.00013 -0.00007 -0.00020 2.75860 R31 2.56241 0.00003 -0.00021 0.00010 -0.00011 2.56230 R32 1.90866 -0.00003 -0.00001 -0.00007 -0.00007 1.90859 R33 2.75319 -0.00002 -0.00002 -0.00012 -0.00015 2.75304 R34 2.58169 0.00000 -0.00001 0.00001 -0.00000 2.58169 R35 1.90875 -0.00001 -0.00002 -0.00004 -0.00006 1.90869 R36 2.53523 0.00001 -0.00004 -0.00002 -0.00006 2.53517 R37 1.90723 -0.00001 0.00000 -0.00003 -0.00003 1.90720 R38 1.92365 -0.00003 0.00002 -0.00011 -0.00009 1.92356 R39 2.77477 0.00007 0.00004 0.00016 0.00020 2.77497 R40 2.61098 0.00002 -0.00005 0.00001 -0.00004 2.61094 R41 2.60296 -0.00002 -0.00009 -0.00008 -0.00016 2.60279 R42 2.61400 0.00002 0.00006 0.00004 0.00011 2.61411 R43 2.48475 0.00000 0.00008 0.00006 0.00014 2.48489 R44 2.55748 0.00002 0.00011 0.00004 0.00015 2.55763 R45 2.52274 -0.00002 -0.00003 -0.00008 -0.00011 2.52262 R46 2.54288 -0.00001 -0.00004 -0.00003 -0.00007 2.54281 R47 2.53386 0.00003 0.00008 0.00008 0.00016 2.53403 R48 2.97349 -0.00007 -0.00021 -0.00005 -0.00026 2.97323 R49 2.91256 0.00002 -0.00032 0.00018 -0.00014 2.91242 R50 2.90921 -0.00001 0.00005 -0.00013 -0.00008 2.90913 R51 2.90959 0.00001 0.00005 0.00001 0.00006 2.90965 R52 2.91180 0.00002 0.00005 0.00008 0.00014 2.91194 R53 2.07759 -0.00001 -0.00002 0.00001 -0.00001 2.07758 R54 2.89873 -0.00000 -0.00002 0.00000 -0.00002 2.89872 R55 2.06416 0.00001 0.00001 0.00003 0.00005 2.06421 R56 2.06796 -0.00000 0.00002 0.00000 0.00002 2.06798 R57 2.06634 -0.00000 0.00009 -0.00002 0.00007 2.06640 R58 2.05569 0.00002 -0.00006 0.00009 0.00003 2.05571 R59 2.06914 -0.00001 -0.00001 -0.00001 -0.00002 2.06912 R60 2.06530 0.00001 0.00001 0.00003 0.00004 2.06534 R61 2.90171 -0.00000 0.00006 0.00005 0.00011 2.90182 R62 2.06237 0.00000 0.00002 0.00001 0.00003 2.06239 R63 2.06672 -0.00000 -0.00002 0.00004 0.00002 2.06673 R64 2.87784 0.00002 0.00014 0.00003 0.00017 2.87802 R65 2.06596 -0.00001 0.00007 -0.00003 0.00003 2.06599 R66 2.06794 -0.00001 -0.00002 -0.00003 -0.00006 2.06788 R67 2.88768 -0.00001 0.00003 -0.00009 -0.00006 2.88762 R68 2.07588 -0.00001 -0.00001 -0.00003 -0.00004 2.07584 R69 2.06946 -0.00001 -0.00001 -0.00005 -0.00006 2.06940 R70 2.06849 0.00001 -0.00000 0.00000 -0.00000 2.06848 R71 2.06703 -0.00001 0.00008 -0.00007 0.00001 2.06704 R72 2.06826 -0.00000 -0.00006 0.00002 -0.00004 2.06823 R73 2.07536 -0.00002 0.00001 0.00002 0.00004 2.07540 R74 2.06587 0.00000 0.00003 0.00001 0.00004 2.06591 R75 2.06917 -0.00000 -0.00003 -0.00001 -0.00003 2.06914 R76 2.92882 0.00007 0.00042 0.00019 0.00060 2.92942 R77 2.07253 -0.00001 -0.00007 -0.00006 -0.00013 2.07240 R78 2.90868 0.00006 0.00010 0.00014 0.00024 2.90892 R79 2.06397 -0.00000 0.00003 0.00003 0.00006 2.06403 R80 2.89803 0.00007 0.00001 -0.00027 -0.00027 2.89776 R81 2.08636 -0.00000 -0.00002 -0.00002 -0.00005 2.08631 R82 2.06709 -0.00000 -0.00003 -0.00003 -0.00006 2.06703 R83 2.67609 -0.00003 -0.00006 -0.00003 -0.00009 2.67600 R84 2.63677 0.00005 0.00000 0.00002 0.00002 2.63679 R85 2.04046 -0.00003 -0.00000 -0.00003 -0.00003 2.04043 R86 2.05554 -0.00001 -0.00002 -0.00003 -0.00005 2.05549 A1 1.68334 -0.00001 -0.00006 -0.00004 -0.00010 1.68324 A2 1.84378 -0.00004 -0.00008 -0.00011 -0.00019 1.84359 A3 1.80939 -0.00000 -0.00006 0.00045 0.00039 1.80979 A4 1.90956 0.00004 0.00013 -0.00021 -0.00009 1.90947 A5 1.82562 -0.00015 -0.00090 -0.00054 -0.00144 1.82418 A6 2.02298 0.00013 0.00079 0.00024 0.00103 2.02401 A7 2.03205 0.00001 0.00001 0.00018 0.00019 2.03225 A8 1.81031 0.00009 0.00035 -0.00054 -0.00019 1.81012 A9 1.81108 0.00026 0.00028 0.00044 0.00072 1.81179 A10 1.90876 -0.00020 -0.00019 0.00064 0.00045 1.90921 A11 1.78756 0.00009 -0.00077 0.00049 -0.00028 1.78728 A12 2.03556 -0.00011 0.00011 -0.00018 -0.00006 2.03550 A13 2.08009 -0.00006 0.00026 -0.00079 -0.00053 2.07956 A14 1.76949 -0.00001 0.00006 -0.00036 -0.00030 1.76919 A15 1.76663 0.00002 0.00014 -0.00008 0.00006 1.76669 A16 2.04102 0.00001 -0.00010 0.00037 0.00027 2.04129 A17 1.80865 0.00002 -0.00023 0.00072 0.00049 1.80914 A18 2.01882 -0.00000 0.00011 -0.00027 -0.00016 2.01867 A19 2.02039 -0.00002 0.00001 -0.00032 -0.00031 2.02008 A20 1.97227 0.00008 0.00061 0.00009 0.00070 1.97297 A21 2.23982 -0.00035 -0.00002 0.00073 0.00071 2.24053 A22 2.09258 -0.00039 -0.00118 -0.00092 -0.00210 2.09048 A23 2.08015 0.00002 -0.00017 0.00004 -0.00013 2.08002 A24 1.89324 0.00002 -0.00009 0.00029 0.00021 1.89345 A25 1.89270 -0.00001 0.00037 -0.00005 0.00031 1.89301 A26 1.92443 -0.00000 0.00010 -0.00042 -0.00031 1.92411 A27 1.93209 -0.00000 -0.00004 -0.00009 -0.00013 1.93196 A28 1.93633 0.00002 0.00059 0.00025 0.00084 1.93718 A29 1.84170 -0.00003 -0.00013 -0.00033 -0.00046 1.84124 A30 1.93218 0.00012 0.00002 0.00010 0.00012 1.93230 A31 2.14028 0.00002 0.00014 0.00009 0.00023 2.14051 A32 2.07133 -0.00001 -0.00003 -0.00001 -0.00005 2.07128 A33 2.07061 -0.00001 -0.00001 0.00007 0.00006 2.07066 A34 2.12939 0.00001 0.00002 0.00015 0.00017 2.12956 A35 2.07295 -0.00001 -0.00003 0.00001 -0.00002 2.07293 A36 2.07590 -0.00000 -0.00012 0.00001 -0.00011 2.07580 A37 2.05438 -0.00000 -0.00008 0.00006 0.00007 2.05445 A38 2.13647 0.00002 0.00008 0.00002 0.00018 2.13665 A39 2.09173 -0.00001 -0.00021 -0.00005 -0.00018 2.09155 A40 2.21054 0.00016 -0.00081 -0.00043 -0.00124 2.20931 A41 2.21683 -0.00014 0.00081 0.00044 0.00125 2.21809 A42 1.85286 -0.00002 0.00007 0.00000 0.00008 1.85293 A43 1.82805 -0.00004 -0.00002 -0.00000 -0.00003 1.82802 A44 2.07582 0.00001 0.00009 0.00003 0.00013 2.07595 A45 1.94609 0.00001 -0.00018 -0.00001 -0.00019 1.94589 A46 1.81998 0.00003 0.00001 0.00006 0.00007 1.82006 A47 1.95802 -0.00004 0.00009 -0.00030 -0.00020 1.95782 A48 1.92160 0.00002 0.00004 0.00020 0.00024 1.92185 A49 1.92217 -0.00002 -0.00029 0.00010 -0.00018 1.92199 A50 1.91753 -0.00001 0.00021 -0.00022 -0.00001 1.91752 A51 1.92213 0.00002 -0.00006 0.00014 0.00008 1.92221 A52 1.97792 -0.00008 -0.00004 -0.00027 -0.00030 1.97762 A53 1.91879 -0.00001 0.00027 -0.00008 0.00019 1.91898 A54 1.83879 0.00004 -0.00004 0.00023 0.00019 1.83898 A55 1.96741 0.00004 -0.00015 0.00027 0.00012 1.96753 A56 1.86281 0.00001 -0.00007 -0.00003 -0.00010 1.86271 A57 1.89068 -0.00000 0.00002 -0.00011 -0.00009 1.89058 A58 1.89901 -0.00002 0.00012 -0.00012 -0.00000 1.89901 A59 1.91660 0.00001 0.00003 0.00013 0.00016 1.91675 A60 1.91357 -0.00001 -0.00003 -0.00016 -0.00019 1.91338 A61 1.90254 0.00001 -0.00004 0.00016 0.00012 1.90266 A62 1.92454 0.00001 -0.00003 0.00002 -0.00001 1.92453 A63 1.90753 -0.00000 -0.00005 -0.00002 -0.00007 1.90745 A64 1.94260 -0.00010 -0.00070 -0.00061 -0.00131 1.94129 A65 1.82915 0.00007 0.00037 0.00005 0.00042 1.82957 A66 1.91167 0.00000 0.00000 0.00042 0.00042 1.91209 A67 1.93664 0.00006 0.00039 -0.00005 0.00034 1.93698 A68 1.94338 -0.00001 -0.00035 0.00007 -0.00028 1.94310 A69 1.89657 -0.00001 0.00034 0.00014 0.00049 1.89705 A70 1.95804 0.00000 -0.00009 0.00005 -0.00004 1.95800 A71 1.88720 0.00001 0.00008 0.00019 0.00027 1.88747 A72 1.88230 -0.00001 -0.00003 -0.00022 -0.00025 1.88205 A73 1.93058 -0.00001 0.00003 -0.00014 -0.00011 1.93047 A74 1.91346 0.00001 0.00008 0.00006 0.00014 1.91360 A75 1.89038 0.00000 -0.00006 0.00005 -0.00001 1.89036 A76 1.97101 -0.00000 0.00007 0.00017 0.00024 1.97125 A77 1.89710 -0.00001 -0.00006 -0.00006 -0.00012 1.89698 A78 1.88567 0.00001 0.00002 -0.00002 0.00000 1.88567 A79 1.90737 0.00001 -0.00005 0.00006 0.00001 1.90738 A80 1.91665 -0.00001 0.00000 -0.00001 -0.00001 1.91664 A81 1.88396 -0.00000 0.00002 -0.00015 -0.00013 1.88383 A82 1.87267 -0.00043 0.00023 -0.00052 -0.00029 1.87238 A83 1.91358 0.00008 -0.00008 -0.00002 -0.00011 1.91347 A84 1.89851 0.00023 0.00057 0.00024 0.00081 1.89933 A85 1.95431 0.00011 -0.00057 -0.00021 -0.00078 1.95354 A86 1.92143 0.00003 0.00003 0.00046 0.00048 1.92192 A87 1.90250 -0.00002 -0.00014 0.00006 -0.00009 1.90241 A88 1.93155 -0.00002 -0.00017 -0.00010 -0.00027 1.93128 A89 1.90695 0.00000 -0.00002 -0.00007 -0.00009 1.90687 A90 1.91654 0.00000 -0.00001 -0.00010 -0.00011 1.91643 A91 1.87895 0.00001 -0.00019 -0.00001 -0.00019 1.87876 A92 1.95387 0.00001 0.00022 0.00012 0.00034 1.95421 A93 1.87425 0.00000 0.00016 0.00016 0.00032 1.87457 A94 1.94386 -0.00000 0.00024 -0.00016 0.00007 1.94393 A95 1.92687 0.00000 -0.00021 0.00018 -0.00003 1.92685 A96 1.93936 0.00001 0.00010 -0.00013 -0.00002 1.93934 A97 1.88996 -0.00001 -0.00001 0.00002 0.00000 1.88997 A98 1.87765 -0.00001 -0.00013 -0.00006 -0.00019 1.87745 A99 1.88399 0.00001 0.00001 0.00016 0.00017 1.88416 A100 1.94877 -0.00002 -0.00002 0.00006 0.00004 1.94882 A101 1.92749 0.00001 -0.00011 0.00003 -0.00008 1.92741 A102 1.93787 0.00001 0.00012 0.00008 0.00020 1.93807 A103 1.87598 0.00000 -0.00004 -0.00009 -0.00013 1.87585 A104 1.89020 0.00000 -0.00006 -0.00004 -0.00010 1.89009 A105 1.88101 -0.00001 0.00011 -0.00005 0.00006 1.88107 A106 1.88886 -0.00007 0.00060 0.00056 0.00116 1.89002 A107 1.86996 -0.00006 0.00040 0.00017 0.00056 1.87052 A108 1.92566 0.00002 -0.00039 -0.00023 -0.00062 1.92503 A109 1.96442 0.00021 -0.00058 -0.00033 -0.00091 1.96351 A110 1.89738 -0.00006 -0.00017 -0.00011 -0.00028 1.89710 A111 1.91739 -0.00003 0.00014 -0.00004 0.00010 1.91749 A112 1.93621 0.00000 0.00077 -0.00013 0.00063 1.93684 A113 1.83840 -0.00005 -0.00031 -0.00022 -0.00053 1.83787 A114 1.88023 -0.00001 -0.00023 0.00009 -0.00014 1.88009 A115 1.96946 0.00009 -0.00027 0.00039 0.00012 1.96958 A116 1.90173 -0.00005 -0.00006 0.00003 -0.00003 1.90170 A117 1.93545 0.00002 0.00011 -0.00018 -0.00006 1.93539 A118 2.01293 0.00000 -0.00042 -0.00015 -0.00057 2.01236 A119 1.97637 0.00001 0.00030 0.00009 0.00038 1.97675 A120 1.95681 -0.00001 -0.00027 -0.00024 -0.00052 1.95629 A121 1.76548 -0.00001 0.00031 0.00027 0.00058 1.76606 A122 1.87403 0.00001 0.00015 0.00015 0.00029 1.87433 A123 1.86277 -0.00001 0.00001 -0.00006 -0.00004 1.86273 A124 1.92462 -0.00000 -0.00003 -0.00042 -0.00045 1.92417 A125 1.88651 -0.00001 0.00004 0.00000 0.00004 1.88655 A126 1.91652 -0.00000 0.00003 0.00002 0.00005 1.91657 A127 1.78442 -0.00000 -0.00021 0.00007 -0.00014 1.78428 A128 1.98989 0.00000 0.00002 0.00011 0.00013 1.99002 A129 1.95620 0.00001 0.00013 0.00020 0.00034 1.95654 A130 2.12338 -0.00001 0.00012 -0.00016 -0.00004 2.12334 A131 2.12461 -0.00002 0.00004 0.00002 0.00006 2.12466 A132 2.03519 0.00003 -0.00016 0.00014 -0.00002 2.03517 A133 2.13825 -0.00000 0.00008 0.00001 0.00010 2.13835 A134 2.12808 0.00002 -0.00004 -0.00009 -0.00013 2.12795 A135 2.01683 -0.00002 -0.00005 0.00008 0.00003 2.01686 A136 2.07417 0.00000 -0.00014 -0.00003 -0.00017 2.07400 A137 2.14696 -0.00000 0.00021 0.00000 0.00021 2.14717 A138 2.06206 0.00000 -0.00007 0.00002 -0.00004 2.06201 A139 2.23590 0.00003 -0.00024 -0.00008 -0.00032 2.23558 A140 1.84069 -0.00002 -0.00001 0.00003 0.00001 1.84070 A141 2.20652 -0.00002 0.00025 0.00006 0.00030 2.20682 A142 2.32401 -0.00002 0.00010 0.00010 0.00020 2.32421 A143 1.92789 0.00002 -0.00001 -0.00004 -0.00005 1.92784 A144 2.03126 0.00001 -0.00009 -0.00006 -0.00015 2.03111 A145 1.97518 0.00006 -0.00002 0.00001 -0.00001 1.97517 A146 2.11421 -0.00001 0.00004 0.00011 0.00014 2.11435 A147 2.19375 -0.00005 -0.00001 -0.00012 -0.00013 2.19361 A148 2.24457 -0.00001 -0.00000 -0.00004 -0.00005 2.24453 A149 2.01899 0.00001 0.00001 0.00005 0.00006 2.01906 A150 2.01962 0.00000 -0.00001 -0.00001 -0.00002 2.01960 D1 3.02282 0.00002 0.00209 0.00573 0.00782 3.03064 D2 0.94177 0.00001 0.00205 0.00553 0.00759 0.94936 D3 -1.15430 0.00001 0.00212 0.00558 0.00770 -1.14660 D4 -3.08022 -0.00028 0.00118 -0.00194 -0.00076 -3.08098 D5 1.28791 -0.00010 0.00222 -0.00148 0.00074 1.28866 D6 -0.89104 -0.00013 0.00216 -0.00184 0.00032 -0.89071 D7 -0.23777 0.00003 0.01192 0.00264 0.01456 -0.22321 D8 1.66567 -0.00005 0.01149 0.00288 0.01436 1.68004 D9 -2.35502 -0.00007 0.01133 0.00284 0.01417 -2.34085 D10 -0.92181 -0.00006 -0.00335 -0.00124 -0.00459 -0.92640 D11 -2.85027 0.00004 -0.00293 -0.00109 -0.00401 -2.85429 D12 1.17583 -0.00001 -0.00323 -0.00108 -0.00431 1.17152 D13 3.12885 0.00021 0.00020 0.00221 0.00241 3.13126 D14 1.26616 -0.00001 0.00082 0.00172 0.00254 1.26870 D15 -0.97108 0.00001 0.00044 0.00202 0.00246 -0.96862 D16 1.97665 -0.00043 -0.00521 -0.00053 -0.00575 1.97090 D17 -2.42620 -0.00010 -0.00506 -0.00007 -0.00513 -2.43133 D18 -0.12267 -0.00018 -0.00528 -0.00085 -0.00613 -0.12880 D19 -0.84315 0.00010 -0.00186 -0.00005 -0.00192 -0.84506 D20 -2.72289 -0.00010 -0.00207 0.00023 -0.00184 -2.72473 D21 1.28369 0.00001 -0.00172 0.00064 -0.00109 1.28260 D22 -3.12687 -0.00002 0.00030 -0.00014 0.00016 -3.12671 D23 -1.26709 -0.00001 0.00011 0.00050 0.00061 -1.26648 D24 0.94450 -0.00001 0.00017 0.00025 0.00043 0.94493 D25 -1.78654 0.00001 0.00364 -0.00689 -0.00325 -1.78979 D26 2.67001 -0.00001 0.00353 -0.00689 -0.00336 2.66665 D27 0.43976 0.00001 0.00363 -0.00686 -0.00323 0.43652 D28 2.80573 -0.00002 0.00039 -0.00100 -0.00061 2.80512 D29 -1.64865 -0.00003 0.00044 -0.00121 -0.00077 -1.64942 D30 0.58063 -0.00003 0.00040 -0.00120 -0.00080 0.57983 D31 -2.07411 0.00009 -0.00369 0.00017 -0.00353 -2.07764 D32 2.11445 0.00003 -0.00402 0.00052 -0.00350 2.11095 D33 0.08251 0.00000 -0.00461 0.00013 -0.00449 0.07803 D34 -2.94802 -0.00010 -0.00870 -0.00455 -0.01325 -2.96127 D35 -0.82188 -0.00018 -0.00929 -0.00514 -0.01443 -0.83631 D36 1.25703 -0.00002 -0.00917 -0.00494 -0.01411 1.24292 D37 -1.48225 -0.00000 0.00057 -0.00115 -0.00059 -1.48284 D38 2.86358 0.00001 0.00081 -0.00103 -0.00022 2.86336 D39 0.72472 -0.00000 0.00060 -0.00130 -0.00070 0.72402 D40 -1.30936 0.00002 0.00031 -0.00006 0.00024 -1.30912 D41 0.90986 0.00001 0.00030 0.00002 0.00032 0.91018 D42 2.94350 0.00002 0.00044 -0.00003 0.00041 2.94391 D43 1.11595 0.00001 -0.00066 0.00019 -0.00047 1.11547 D44 3.13811 0.00001 -0.00033 0.00050 0.00017 3.13828 D45 -1.03603 -0.00000 -0.00030 0.00031 0.00001 -1.03601 D46 -2.27522 -0.00015 0.00593 0.00293 0.00886 -2.26636 D47 -0.15276 0.00002 0.00581 0.00294 0.00875 -0.14401 D48 1.93402 -0.00004 0.00600 0.00286 0.00886 1.94287 D49 1.88051 0.00006 -0.00537 -0.00215 -0.00752 1.87299 D50 -0.25583 -0.00002 -0.00528 -0.00241 -0.00769 -0.26351 D51 -2.32259 -0.00001 -0.00514 -0.00213 -0.00728 -2.32986 D52 -1.39768 0.00002 0.00031 0.00209 0.00240 -1.39528 D53 2.76583 0.00002 0.00038 0.00195 0.00232 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0.00215 0.00000 0.00005 0.00078 0.00083 0.00298 D73 -3.13818 0.00002 -0.00019 0.00089 0.00069 -3.13749 D74 -3.10217 -0.00005 -0.00088 -0.00033 -0.00121 -3.10337 D75 0.04069 -0.00003 -0.00112 -0.00022 -0.00134 0.03935 D76 2.91683 0.00004 0.00342 0.00042 0.00384 2.92067 D77 0.85367 0.00003 0.00288 0.00005 0.00294 0.85660 D78 -1.27457 -0.00002 0.00320 0.00040 0.00360 -1.27097 D79 -0.31888 0.00000 0.00465 0.00069 0.00534 -0.31354 D80 -2.38204 0.00000 0.00412 0.00032 0.00444 -2.37760 D81 1.77291 -0.00005 0.00443 0.00067 0.00511 1.77801 D82 -0.07978 -0.00003 0.00063 0.00055 0.00118 -0.07860 D83 3.07485 -0.00004 0.00082 0.00057 0.00139 3.07624 D84 3.14002 0.00000 -0.00044 0.00030 -0.00014 3.13988 D85 0.01146 -0.00001 -0.00025 0.00032 0.00007 0.01153 D86 -3.07825 0.00003 -0.00071 -0.00043 -0.00114 -3.07939 D87 0.07414 0.00002 -0.00097 -0.00025 -0.00122 0.07292 D88 -0.01523 0.00001 0.00027 -0.00023 0.00004 -0.01519 D89 3.13716 -0.00000 0.00001 -0.00005 -0.00004 3.13712 D90 -3.13761 -0.00001 0.00034 0.00007 0.00041 -3.13720 D91 -0.00407 0.00001 -0.00001 0.00018 0.00017 -0.00390 D92 0.01192 -0.00002 -0.00016 0.00003 -0.00013 0.01179 D93 -3.14105 0.00000 0.00011 -0.00015 -0.00005 -3.14110 D94 3.13347 0.00002 -0.00046 -0.00011 -0.00057 3.13290 D95 -0.00932 0.00001 -0.00023 -0.00022 -0.00044 -0.00977 D96 0.00269 -0.00001 -0.00007 -0.00009 -0.00016 0.00253 D97 -3.13674 0.00001 0.00055 0.00015 0.00070 -3.13604 D98 -3.13340 -0.00001 -0.00010 -0.00004 -0.00014 -3.13354 D99 -0.00742 0.00000 -0.00033 -0.00006 -0.00039 -0.00781 D100 0.00558 -0.00000 0.00034 0.00022 0.00056 0.00614 D101 -3.13818 -0.00002 -0.00029 -0.00001 -0.00029 -3.13847 D102 -0.78939 0.00000 -0.00448 -0.00197 -0.00645 -0.79584 D103 -2.98286 0.00004 -0.00470 -0.00186 -0.00656 -2.98942 D104 1.22672 0.00001 -0.00459 -0.00186 -0.00645 1.22028 D105 1.29045 -0.00003 -0.00477 -0.00197 -0.00673 1.28372 D106 -0.90303 0.00001 -0.00498 -0.00186 -0.00684 -0.90987 D107 -2.97663 -0.00002 -0.00488 -0.00185 -0.00673 -2.98336 D108 -2.84554 -0.00002 -0.00475 -0.00185 -0.00660 -2.85214 D109 1.24417 0.00002 -0.00496 -0.00174 -0.00671 1.23746 D110 -0.82943 -0.00000 -0.00486 -0.00174 -0.00659 -0.83602 D111 -2.94140 -0.00010 -0.00378 -0.00136 -0.00514 -2.94654 D112 -0.91162 -0.00005 -0.00351 -0.00170 -0.00521 -0.91683 D113 1.20333 -0.00002 -0.00304 -0.00151 -0.00455 1.19878 D114 1.23778 -0.00006 -0.00375 -0.00110 -0.00485 1.23293 D115 -3.01563 -0.00000 -0.00348 -0.00144 -0.00492 -3.02055 D116 -0.90068 0.00002 -0.00301 -0.00125 -0.00426 -0.90494 D117 -0.88245 -0.00007 -0.00362 -0.00119 -0.00482 -0.88727 D118 1.14733 -0.00001 -0.00335 -0.00154 -0.00489 1.14244 D119 -3.02091 0.00001 -0.00288 -0.00135 -0.00423 -3.02513 D120 -0.92688 0.00000 0.00042 -0.00129 -0.00086 -0.92775 D121 -3.02714 0.00001 0.00042 -0.00133 -0.00090 -3.02804 D122 1.16622 -0.00000 0.00048 -0.00156 -0.00107 1.16514 D123 1.09192 -0.00000 0.00032 -0.00132 -0.00101 1.09091 D124 -1.00835 0.00001 0.00032 -0.00136 -0.00105 -1.00939 D125 -3.09817 -0.00001 0.00038 -0.00160 -0.00122 -3.09939 D126 -3.07379 -0.00001 0.00035 -0.00144 -0.00109 -3.07488 D127 1.10914 0.00000 0.00035 -0.00147 -0.00113 1.10801 D128 -0.98068 -0.00001 0.00041 -0.00171 -0.00130 -0.98199 D129 0.98563 0.00002 -0.00094 -0.00128 -0.00222 0.98341 D130 3.07192 0.00002 -0.00107 -0.00133 -0.00241 3.06951 D131 -1.12575 0.00002 -0.00093 -0.00132 -0.00226 -1.12801 D132 -1.00922 -0.00002 -0.00110 -0.00134 -0.00244 -1.01166 D133 1.07707 -0.00002 -0.00123 -0.00140 -0.00263 1.07444 D134 -3.12059 -0.00002 -0.00109 -0.00139 -0.00248 -3.12307 D135 -3.12947 -0.00000 -0.00084 -0.00142 -0.00226 -3.13173 D136 -1.04318 -0.00000 -0.00097 -0.00148 -0.00244 -1.04562 D137 1.04234 -0.00000 -0.00083 -0.00147 -0.00229 1.04005 D138 -0.69731 0.00004 -0.00212 0.00037 -0.00174 -0.69905 D139 2.44037 0.00003 -0.00264 -0.00012 -0.00276 2.43761 D140 1.52778 -0.00004 -0.00207 0.00016 -0.00191 1.52587 D141 -1.61774 -0.00005 -0.00259 -0.00033 -0.00292 -1.62066 D142 -2.69813 -0.00000 -0.00223 0.00021 -0.00202 -2.70015 D143 0.43955 -0.00001 -0.00275 -0.00029 -0.00304 0.43651 D144 3.08376 -0.00000 0.00036 0.00062 0.00099 3.08475 D145 0.97496 -0.00001 0.00031 0.00044 0.00075 0.97571 D146 -1.10858 -0.00001 0.00032 0.00042 0.00075 -1.10783 D147 -1.10962 0.00000 0.00044 0.00080 0.00125 -1.10837 D148 3.06476 -0.00000 0.00039 0.00062 0.00101 3.06577 D149 0.98123 -0.00000 0.00040 0.00060 0.00101 0.98223 D150 0.98447 0.00001 0.00034 0.00089 0.00123 0.98569 D151 -1.12434 0.00001 0.00028 0.00071 0.00099 -1.12335 D152 3.07531 0.00000 0.00030 0.00069 0.00098 3.07630 D153 -2.99307 0.00000 0.00046 -0.00148 -0.00102 -2.99409 D154 -0.92707 0.00000 0.00012 -0.00159 -0.00147 -0.92854 D155 1.12432 0.00001 0.00030 -0.00149 -0.00119 1.12313 D156 -0.87922 -0.00000 0.00040 -0.00140 -0.00101 -0.88023 D157 1.18678 -0.00000 0.00005 -0.00151 -0.00146 1.18532 D158 -3.04501 0.00000 0.00023 -0.00142 -0.00118 -3.04619 D159 1.18427 -0.00000 0.00039 -0.00156 -0.00117 1.18311 D160 -3.03291 -0.00000 0.00005 -0.00167 -0.00162 -3.03453 D161 -0.98152 0.00000 0.00023 -0.00157 -0.00134 -0.98286 D162 1.10015 -0.00014 0.00297 0.00137 0.00433 1.10449 D163 -3.12480 -0.00015 0.00292 0.00125 0.00417 -3.12063 D164 -0.96696 -0.00009 0.00283 0.00131 0.00414 -0.96282 D165 -1.00031 -0.00003 0.00325 0.00185 0.00511 -0.99520 D166 1.05793 -0.00003 0.00321 0.00174 0.00494 1.06287 D167 -3.06742 0.00002 0.00312 0.00180 0.00492 -3.06250 D168 -3.11970 -0.00010 0.00380 0.00160 0.00540 -3.11430 D169 -1.06147 -0.00010 0.00376 0.00149 0.00524 -1.05623 D170 1.09637 -0.00005 0.00367 0.00155 0.00522 1.10158 D171 0.63498 0.00000 0.00252 0.00254 0.00505 0.64003 D172 -2.51527 -0.00000 0.00254 0.00276 0.00530 -2.50996 D173 -1.44798 0.00000 0.00275 0.00269 0.00543 -1.44255 D174 1.68496 -0.00000 0.00277 0.00291 0.00568 1.69064 D175 2.77924 -0.00001 0.00254 0.00242 0.00497 2.78420 D176 -0.37101 -0.00002 0.00257 0.00265 0.00521 -0.36579 D177 2.63201 -0.00001 -0.00352 -0.00195 -0.00547 2.62654 D178 0.49283 -0.00002 -0.00387 -0.00217 -0.00604 0.48680 D179 -1.45601 -0.00001 -0.00407 -0.00226 -0.00633 -1.46234 D180 -1.57693 -0.00002 -0.00286 -0.00135 -0.00421 -1.58114 D181 2.56708 -0.00003 -0.00321 -0.00157 -0.00478 2.56230 D182 0.61824 -0.00002 -0.00341 -0.00166 -0.00507 0.61316 D183 0.53993 0.00002 -0.00336 -0.00175 -0.00511 0.53483 D184 -1.59924 0.00001 -0.00371 -0.00196 -0.00567 -1.60492 D185 2.73510 0.00002 -0.00391 -0.00206 -0.00597 2.72913 D186 -1.44676 0.00001 0.00265 0.00108 0.00373 -1.44303 D187 0.55619 -0.00000 0.00258 0.00095 0.00352 0.55971 D188 2.67121 0.00001 0.00261 0.00130 0.00391 2.67512 D189 2.72165 -0.00001 0.00206 0.00117 0.00323 2.72488 D190 -1.55859 -0.00002 0.00199 0.00103 0.00303 -1.55556 D191 0.55644 -0.00001 0.00203 0.00139 0.00341 0.55985 D192 0.58258 -0.00003 0.00226 0.00098 0.00323 0.58581 D193 2.58552 -0.00004 0.00218 0.00085 0.00303 2.58855 D194 -1.58264 -0.00002 0.00222 0.00120 0.00342 -1.57922 D195 -0.75361 -0.00001 0.00081 0.00022 0.00103 -0.75258 D196 -2.78429 -0.00000 0.00093 0.00065 0.00158 -2.78270 D197 1.36079 -0.00001 0.00097 0.00037 0.00134 1.36213 D198 1.41069 -0.00001 0.00066 0.00026 0.00092 1.41161 D199 -0.61998 0.00000 0.00078 0.00069 0.00148 -0.61851 D200 -2.75809 -0.00001 0.00082 0.00041 0.00123 -2.75686 D201 -2.91506 -0.00000 0.00096 0.00051 0.00147 -2.91359 D202 1.33745 0.00001 0.00108 0.00094 0.00202 1.33947 D203 -0.80065 -0.00000 0.00112 0.00066 0.00178 -0.79888 D204 -0.00223 -0.00000 0.00010 0.00034 0.00044 -0.00179 D205 -3.13541 -0.00002 0.00046 0.00023 0.00069 -3.13472 D206 3.14061 0.00001 -0.00014 0.00045 0.00031 3.14092 D207 0.00743 -0.00001 0.00022 0.00034 0.00056 0.00800 D208 -0.00486 -0.00000 0.00017 -0.00032 -0.00015 -0.00501 D209 3.13017 0.00001 -0.00011 -0.00023 -0.00034 3.12983 D210 -3.13371 -0.00001 0.00036 -0.00030 0.00006 -3.13365 D211 0.00133 0.00000 0.00008 -0.00021 -0.00013 0.00120 Item Value Threshold Converged? Maximum Force 0.000434 0.002500 YES RMS Force 0.000066 0.001667 YES Maximum Displacement 0.043370 0.010000 NO RMS Displacement 0.009507 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H36N7O16P3S)] Deg. of freedom 246 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -12.075388 -1.811596 -1.995818 2 15 0 0.792296 4.257832 -0.591914 3 15 0 3.315943 3.169540 -0.850621 4 15 0 8.074929 -1.723951 0.011001 5 8 0 1.862365 3.111672 -0.062457 6 8 0 -0.477571 4.107208 0.323858 7 8 0 4.159782 2.008716 -0.169966 8 8 0 6.533555 -2.155797 0.142641 9 8 0 0.323830 3.707572 -2.021828 10 8 0 4.008118 4.477730 -0.273863 11 8 0 8.776623 -2.734098 1.046726 12 8 0 8.450278 -2.336690 -1.431649 13 8 0 -1.380745 0.680193 2.541897 14 8 0 4.506774 -3.689378 -0.798967 15 8 0 4.083864 -0.601259 0.985638 16 8 0 1.449760 5.590774 -0.578758 17 8 0 3.087792 3.056527 -2.316747 18 8 0 8.388898 -0.289043 0.201947 19 8 0 -3.491447 -0.644508 1.262789 20 8 0 -8.824528 -0.430276 1.286823 21 7 0 -4.892445 0.906211 2.128019 22 7 0 -8.217505 -1.230066 -0.753834 23 7 0 -2.281372 -3.092961 0.225772 24 7 0 2.176276 -1.911420 0.678005 25 7 0 0.063066 -1.261582 1.082147 26 7 0 -0.635833 -4.537797 -0.540671 27 7 0 1.725173 -4.072237 -0.390046 28 6 0 -2.127374 2.331011 0.835087 29 6 0 -2.479142 1.412390 2.063045 30 6 0 -10.527427 -0.887067 -1.596232 31 6 0 -0.810143 3.020457 1.241063 32 6 0 -9.497777 -1.870184 -1.025042 33 6 0 -6.099362 0.107731 1.936285 34 6 0 4.524344 0.837166 -0.940774 35 6 0 -6.620933 0.148366 0.492574 36 6 0 -1.924219 1.520261 -0.457702 37 6 0 -3.229273 3.386883 0.630888 38 6 0 3.644374 -1.914111 0.710146 39 6 0 5.086959 -0.188717 0.034161 40 6 0 4.266728 -2.329699 -0.647438 41 6 0 5.545754 -1.483915 -0.659753 42 6 0 -3.659480 0.463666 1.778099 43 6 0 -7.988577 -0.526088 0.394394 44 6 0 -0.980455 -3.371057 0.052416 45 6 0 1.361072 -2.922671 0.207084 46 6 0 0.056625 -2.498768 0.463338 47 6 0 1.335850 -0.952701 1.199161 48 6 0 0.657729 -4.812239 -0.723367 49 1 0 -12.817989 -0.731615 -2.317692 50 1 0 1.127092 3.524661 -2.565225 51 1 0 3.354338 5.220898 -0.311046 52 1 0 8.989388 -2.272397 1.874872 53 1 0 9.247076 -1.910218 -1.789145 54 1 0 -1.167279 -0.071654 1.939357 55 1 0 3.618653 -4.118508 -0.771700 56 1 0 -4.974614 1.809988 2.571299 57 1 0 -7.511215 -1.230401 -1.475859 58 1 0 -2.953650 -3.774135 -0.094585 59 1 0 -2.602581 -2.218210 0.635356 60 1 0 -2.764793 2.081587 2.887228 61 1 0 -10.737583 -0.118036 -0.849498 62 1 0 -10.137512 -0.413848 -2.502641 63 1 0 -0.904215 3.499162 2.219696 64 1 0 0.013139 2.310364 1.277976 65 1 0 -9.325029 -2.696022 -1.722916 66 1 0 -9.869441 -2.286715 -0.085435 67 1 0 -6.874161 0.477739 2.609984 68 1 0 -5.871524 -0.923830 2.219273 69 1 0 3.646338 0.458231 -1.470649 70 1 0 5.287669 1.119327 -1.672322 71 1 0 -6.742457 1.194592 0.180616 72 1 0 -5.888485 -0.310904 -0.179582 73 1 0 -3.388092 3.987393 1.536605 74 1 0 -1.192310 0.718911 -0.315283 75 1 0 -1.569696 2.169707 -1.263307 76 1 0 -2.860880 1.057973 -0.784494 77 1 0 -2.955346 4.073534 -0.174490 78 1 0 -4.179797 2.915825 0.359767 79 1 0 3.977480 -2.600036 1.498327 80 1 0 5.908155 0.265738 0.592814 81 1 0 3.614994 -1.931810 -1.444815 82 1 0 5.930363 -1.334140 -1.672719 83 1 0 1.726432 -0.048090 1.640731 84 1 0 0.874297 -5.760912 -1.209423 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0784830 0.0212758 0.0179444 808 basis functions, 1584 primitive gaussians, 808 cartesian basis functions 200 alpha electrons 200 beta electrons nuclear repulsion energy 7629.6972331853 Hartrees. NAtoms= 84 NActive= 84 NUniq= 84 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) (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) (A) (A) (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= 9.98D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -3831.30214723 A.U. after 10 cycles Convg = 0.3715D-08 -V/T = 2.0071 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000625878 RMS 0.000084026 Step number 109 out of a maximum of 457 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.23D-01 RLast= 6.19D-02 DXMaxT set to 1.91D-01 Eigenvalues --- 0.00013 0.00085 0.00180 0.00204 0.00249 Eigenvalues --- 0.00260 0.00262 0.00294 0.00320 0.00406 Eigenvalues --- 0.00445 0.00523 0.00644 0.00668 0.00758 Eigenvalues --- 0.00834 0.01029 0.01161 0.01261 0.01370 Eigenvalues --- 0.01569 0.01814 0.01876 0.01936 0.02119 Eigenvalues --- 0.02157 0.02198 0.02231 0.02317 0.02451 Eigenvalues --- 0.02488 0.02557 0.02670 0.02735 0.02824 Eigenvalues --- 0.02919 0.02949 0.03044 0.03243 0.03439 Eigenvalues --- 0.03561 0.03735 0.03985 0.04216 0.04329 Eigenvalues --- 0.04402 0.04504 0.04533 0.04633 0.04880 Eigenvalues --- 0.05009 0.05054 0.05192 0.05241 0.05319 Eigenvalues --- 0.05358 0.05385 0.05411 0.05460 0.05480 Eigenvalues --- 0.05500 0.05514 0.05565 0.05580 0.05654 Eigenvalues --- 0.05750 0.05780 0.05863 0.05971 0.06055 Eigenvalues --- 0.06077 0.06493 0.06779 0.06922 0.07471 Eigenvalues --- 0.07614 0.08568 0.09088 0.09151 0.09725 Eigenvalues --- 0.09784 0.09901 0.10180 0.10906 0.11656 Eigenvalues --- 0.12022 0.12243 0.12638 0.12871 0.12973 Eigenvalues --- 0.13224 0.13511 0.13548 0.13986 0.14025 Eigenvalues --- 0.14271 0.14381 0.15042 0.15408 0.15637 Eigenvalues --- 0.15704 0.15765 0.15871 0.15930 0.15959 Eigenvalues --- 0.15978 0.15999 0.16016 0.16033 0.16036 Eigenvalues --- 0.16044 0.16095 0.16110 0.16204 0.16250 Eigenvalues --- 0.16513 0.16636 0.16735 0.16853 0.17301 Eigenvalues --- 0.17579 0.17856 0.18305 0.18650 0.19362 Eigenvalues --- 0.20073 0.20432 0.20873 0.20995 0.21326 Eigenvalues --- 0.21653 0.21866 0.21963 0.22066 0.22244 Eigenvalues --- 0.22361 0.22559 0.22807 0.23462 0.23667 Eigenvalues --- 0.23998 0.24108 0.24758 0.24855 0.24930 Eigenvalues --- 0.25021 0.25210 0.25434 0.25689 0.25788 Eigenvalues --- 0.26014 0.26149 0.26373 0.26493 0.26976 Eigenvalues --- 0.27020 0.27084 0.27503 0.27661 0.27938 Eigenvalues --- 0.28061 0.28381 0.29414 0.30128 0.31671 Eigenvalues --- 0.33818 0.33904 0.33956 0.34108 0.34161 Eigenvalues --- 0.34180 0.34217 0.34258 0.34291 0.34335 Eigenvalues --- 0.34436 0.34442 0.34450 0.34494 0.34504 Eigenvalues --- 0.34541 0.34582 0.34629 0.34650 0.34674 Eigenvalues --- 0.34905 0.35182 0.35744 0.36064 0.36995 Eigenvalues --- 0.37991 0.38730 0.39443 0.40068 0.41489 Eigenvalues --- 0.41757 0.43305 0.43751 0.44217 0.44724 Eigenvalues --- 0.46170 0.47233 0.47719 0.48339 0.49438 Eigenvalues --- 0.50326 0.50948 0.51251 0.51654 0.52069 Eigenvalues --- 0.52332 0.53389 0.54021 0.55079 0.55588 Eigenvalues --- 0.57063 0.58228 0.60836 0.61094 0.61889 Eigenvalues --- 0.63594 0.64795 0.65810 0.68983 0.69821 Eigenvalues --- 0.71409 0.73299 0.76304 0.76608 0.77035 Eigenvalues --- 0.79312 0.84877 0.90664 0.91769 0.93479 Eigenvalues --- 0.94342 0.95684 0.98101 0.98954 1.00272 Eigenvalues --- 1.00356 1.01914 1.09380 1.13843 2.66226 Eigenvalues --- 13.274891000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.067 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 0.83674 0.67544 -0.58433 -0.35387 0.35838 DIIS coeff's: 0.02485 0.03387 0.11961 -0.10618 -0.15500 DIIS coeff's: 0.15050 Cosine: 0.758 > 0.500 Length: 0.944 GDIIS step was calculated using 11 of the last 57 vectors. Iteration 1 RMS(Cart)= 0.00420592 RMS(Int)= 0.00000339 Iteration 2 RMS(Cart)= 0.00001142 RMS(Int)= 0.00000224 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000224 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.48991 0.00002 -0.00003 0.00004 0.00001 3.48992 R2 2.55037 0.00002 0.00002 0.00008 0.00010 2.55047 R3 3.12751 0.00002 0.00040 0.00052 0.00092 3.12843 R4 2.97228 -0.00008 0.00005 -0.00012 -0.00007 2.97220 R5 3.02763 -0.00018 -0.00006 -0.00006 -0.00013 3.02751 R6 2.80875 -0.00001 -0.00003 -0.00006 -0.00010 2.80865 R7 3.12659 -0.00049 -0.00028 -0.00055 -0.00083 3.12576 R8 3.00155 0.00005 0.00005 0.00004 0.00010 3.00165 R9 3.00170 0.00017 0.00017 0.00015 0.00032 3.00202 R10 2.81204 0.00002 -0.00004 0.00003 -0.00002 2.81203 R11 3.03515 -0.00006 0.00020 -0.00018 0.00002 3.03517 R12 3.03858 -0.00012 0.00006 -0.00010 -0.00005 3.03853 R13 3.04567 -0.00004 -0.00006 -0.00001 -0.00007 3.04560 R14 2.79909 0.00003 -0.00001 0.00004 0.00002 2.79911 R15 2.75984 0.00002 -0.00003 0.00009 0.00006 2.75990 R16 2.73820 0.00002 -0.00003 -0.00012 -0.00015 2.73805 R17 2.71951 -0.00001 0.00014 -0.00006 0.00008 2.71959 R18 1.86497 -0.00002 0.00004 -0.00005 -0.00000 1.86496 R19 1.87179 0.00002 -0.00027 -0.00003 -0.00030 1.87149 R20 1.83631 0.00003 0.00000 0.00002 0.00002 1.83633 R21 1.83660 0.00003 0.00001 0.00002 0.00003 1.83663 R22 2.65363 0.00004 -0.00007 0.00005 -0.00002 2.65360 R23 1.86490 -0.00000 0.00009 -0.00000 0.00009 1.86499 R24 2.62482 0.00001 -0.00003 0.00003 0.00000 2.62482 R25 1.86467 0.00007 -0.00004 0.00004 0.00001 1.86467 R26 2.66755 -0.00018 -0.00002 -0.00005 -0.00007 2.66748 R27 2.72651 -0.00000 -0.00025 0.00019 -0.00005 2.72646 R28 2.33121 0.00001 0.00011 -0.00003 0.00008 2.33129 R29 2.31784 0.00001 -0.00002 -0.00000 -0.00003 2.31782 R30 2.75860 0.00003 -0.00004 -0.00003 -0.00006 2.75854 R31 2.56230 0.00005 -0.00016 0.00006 -0.00010 2.56220 R32 1.90859 0.00001 0.00003 0.00000 0.00004 1.90862 R33 2.75304 0.00001 0.00003 -0.00004 -0.00001 2.75303 R34 2.58169 0.00002 -0.00001 0.00003 0.00002 2.58171 R35 1.90869 0.00002 -0.00000 0.00003 0.00002 1.90871 R36 2.53517 0.00003 -0.00014 -0.00001 -0.00014 2.53503 R37 1.90720 0.00000 0.00004 -0.00001 0.00003 1.90723 R38 1.92356 0.00001 0.00021 -0.00003 0.00017 1.92373 R39 2.77497 0.00009 -0.00012 0.00013 0.00001 2.77498 R40 2.61094 0.00003 0.00006 -0.00004 0.00003 2.61097 R41 2.60279 0.00001 -0.00011 0.00003 -0.00008 2.60271 R42 2.61411 -0.00001 0.00011 -0.00000 0.00011 2.61422 R43 2.48489 -0.00005 0.00002 0.00004 0.00005 2.48494 R44 2.55763 -0.00002 0.00015 -0.00006 0.00009 2.55773 R45 2.52262 0.00002 -0.00008 0.00002 -0.00006 2.52256 R46 2.54281 0.00001 -0.00006 0.00005 -0.00001 2.54280 R47 2.53403 -0.00000 0.00008 -0.00007 0.00001 2.53404 R48 2.97323 -0.00004 -0.00011 -0.00012 -0.00023 2.97301 R49 2.91242 0.00002 -0.00012 -0.00004 -0.00016 2.91225 R50 2.90913 0.00001 0.00007 0.00000 0.00008 2.90921 R51 2.90965 -0.00001 0.00010 -0.00006 0.00003 2.90969 R52 2.91194 -0.00001 0.00019 -0.00015 0.00004 2.91198 R53 2.07758 0.00000 -0.00004 0.00003 -0.00002 2.07756 R54 2.89872 -0.00001 -0.00003 0.00000 -0.00003 2.89869 R55 2.06421 -0.00000 0.00001 0.00001 0.00002 2.06423 R56 2.06798 -0.00000 0.00001 -0.00000 0.00000 2.06798 R57 2.06640 -0.00000 0.00002 0.00001 0.00003 2.06644 R58 2.05571 0.00001 -0.00001 -0.00002 -0.00003 2.05569 R59 2.06912 -0.00001 -0.00001 0.00001 -0.00000 2.06912 R60 2.06534 0.00000 0.00001 -0.00001 0.00001 2.06534 R61 2.90182 0.00000 0.00007 0.00003 0.00010 2.90191 R62 2.06239 -0.00000 0.00001 -0.00000 0.00001 2.06240 R63 2.06673 -0.00001 -0.00002 -0.00005 -0.00007 2.06666 R64 2.87802 -0.00002 0.00016 0.00007 0.00023 2.87825 R65 2.06599 -0.00000 0.00002 0.00001 0.00003 2.06603 R66 2.06788 -0.00002 -0.00002 -0.00004 -0.00006 2.06782 R67 2.88762 -0.00000 0.00009 -0.00001 0.00008 2.88770 R68 2.07584 -0.00000 -0.00000 -0.00000 -0.00001 2.07583 R69 2.06940 0.00001 -0.00001 0.00003 0.00003 2.06943 R70 2.06848 0.00001 0.00000 0.00003 0.00003 2.06852 R71 2.06704 -0.00000 0.00002 0.00001 0.00004 2.06708 R72 2.06823 -0.00001 -0.00003 -0.00002 -0.00006 2.06817 R73 2.07540 -0.00001 -0.00004 -0.00000 -0.00005 2.07535 R74 2.06591 -0.00001 0.00002 -0.00000 0.00001 2.06593 R75 2.06914 0.00000 0.00001 0.00003 0.00003 2.06918 R76 2.92942 0.00007 0.00004 0.00003 0.00007 2.92949 R77 2.07240 -0.00001 -0.00002 -0.00000 -0.00002 2.07238 R78 2.90892 0.00003 0.00006 0.00006 0.00012 2.90904 R79 2.06403 -0.00003 -0.00001 -0.00008 -0.00009 2.06394 R80 2.89776 0.00015 0.00016 0.00001 0.00017 2.89793 R81 2.08631 0.00000 0.00001 -0.00001 0.00000 2.08631 R82 2.06703 0.00001 -0.00000 0.00003 0.00003 2.06706 R83 2.67600 -0.00001 0.00001 0.00008 0.00009 2.67609 R84 2.63679 0.00007 0.00002 0.00002 0.00003 2.63682 R85 2.04043 -0.00001 0.00002 -0.00002 -0.00000 2.04043 R86 2.05549 0.00001 0.00001 0.00001 0.00003 2.05552 A1 1.68324 -0.00000 -0.00006 0.00003 -0.00003 1.68321 A2 1.84359 -0.00020 0.00024 -0.00041 -0.00018 1.84342 A3 1.80979 0.00002 -0.00038 0.00008 -0.00029 1.80949 A4 1.90947 0.00001 -0.00011 0.00002 -0.00009 1.90938 A5 1.82418 -0.00011 0.00008 0.00001 0.00009 1.82426 A6 2.02401 0.00025 -0.00016 0.00040 0.00023 2.02424 A7 2.03225 -0.00002 0.00032 -0.00015 0.00016 2.03241 A8 1.81012 -0.00011 0.00081 0.00013 0.00093 1.81105 A9 1.81179 0.00017 -0.00015 -0.00000 -0.00015 1.81164 A10 1.90921 -0.00018 -0.00025 -0.00000 -0.00025 1.90896 A11 1.78728 0.00017 -0.00036 0.00006 -0.00030 1.78697 A12 2.03550 -0.00005 -0.00010 -0.00005 -0.00015 2.03535 A13 2.07956 0.00001 0.00016 -0.00010 0.00006 2.07962 A14 1.76919 0.00001 0.00011 0.00005 0.00016 1.76935 A15 1.76669 -0.00000 0.00017 -0.00008 0.00009 1.76678 A16 2.04129 0.00000 -0.00024 0.00017 -0.00007 2.04122 A17 1.80914 -0.00002 -0.00034 -0.00002 -0.00036 1.80879 A18 2.01867 -0.00001 0.00017 -0.00005 0.00013 2.01879 A19 2.02008 0.00001 0.00010 -0.00008 0.00003 2.02011 A20 1.97297 -0.00004 0.00013 -0.00022 -0.00009 1.97288 A21 2.24053 -0.00063 -0.00028 -0.00015 -0.00043 2.24010 A22 2.09048 -0.00014 -0.00024 -0.00028 -0.00053 2.08995 A23 2.08002 0.00006 -0.00038 0.00030 -0.00009 2.07993 A24 1.89345 -0.00001 -0.00028 0.00003 -0.00025 1.89320 A25 1.89301 -0.00007 0.00008 -0.00033 -0.00025 1.89276 A26 1.92411 0.00001 0.00018 0.00004 0.00023 1.92434 A27 1.93196 -0.00000 0.00001 -0.00005 -0.00003 1.93193 A28 1.93718 -0.00006 0.00035 -0.00011 0.00024 1.93741 A29 1.84124 0.00001 0.00002 0.00000 0.00003 1.84126 A30 1.93230 0.00010 0.00008 0.00006 0.00017 1.93247 A31 2.14051 0.00001 0.00008 0.00001 0.00008 2.14059 A32 2.07128 -0.00000 -0.00006 0.00006 -0.00000 2.07128 A33 2.07066 -0.00001 -0.00004 0.00001 -0.00003 2.07063 A34 2.12956 -0.00001 0.00002 0.00007 0.00009 2.12965 A35 2.07293 0.00000 -0.00001 0.00003 0.00003 2.07296 A36 2.07580 0.00001 -0.00005 0.00008 0.00003 2.07583 A37 2.05445 -0.00001 -0.00021 -0.00005 -0.00025 2.05420 A38 2.13665 0.00000 0.00050 -0.00012 0.00039 2.13704 A39 2.09155 0.00001 -0.00030 0.00007 -0.00022 2.09133 A40 2.20931 0.00036 0.00015 -0.00017 -0.00002 2.20929 A41 2.21809 -0.00034 -0.00020 0.00016 -0.00004 2.21805 A42 1.85293 -0.00003 0.00005 -0.00003 0.00002 1.85295 A43 1.82802 -0.00004 -0.00002 -0.00001 -0.00003 1.82799 A44 2.07595 -0.00000 0.00007 -0.00000 0.00007 2.07602 A45 1.94589 0.00002 -0.00012 0.00008 -0.00004 1.94585 A46 1.82006 0.00002 0.00014 -0.00012 0.00002 1.82008 A47 1.95782 -0.00005 0.00032 0.00000 0.00032 1.95814 A48 1.92185 0.00004 -0.00024 0.00008 -0.00016 1.92169 A49 1.92199 -0.00001 -0.00010 -0.00008 -0.00018 1.92181 A50 1.91752 -0.00001 0.00010 -0.00004 0.00007 1.91759 A51 1.92221 0.00001 -0.00020 0.00014 -0.00006 1.92215 A52 1.97762 -0.00001 0.00046 -0.00015 0.00031 1.97793 A53 1.91898 -0.00005 0.00001 0.00005 0.00006 1.91904 A54 1.83898 0.00001 -0.00023 0.00007 -0.00016 1.83882 A55 1.96753 0.00003 -0.00025 0.00021 -0.00004 1.96749 A56 1.86271 0.00001 0.00001 -0.00004 -0.00003 1.86268 A57 1.89058 0.00001 -0.00001 -0.00016 -0.00018 1.89041 A58 1.89901 -0.00003 0.00010 -0.00011 -0.00001 1.89900 A59 1.91675 0.00002 0.00002 0.00005 0.00007 1.91683 A60 1.91338 0.00000 -0.00003 -0.00002 -0.00005 1.91333 A61 1.90266 0.00000 0.00000 0.00003 0.00003 1.90269 A62 1.92453 0.00001 -0.00009 0.00004 -0.00005 1.92449 A63 1.90745 0.00000 -0.00001 0.00001 0.00000 1.90745 A64 1.94129 0.00015 0.00043 -0.00003 0.00040 1.94169 A65 1.82957 0.00001 -0.00001 0.00009 0.00008 1.82965 A66 1.91209 -0.00011 -0.00011 -0.00012 -0.00023 1.91185 A67 1.93698 0.00000 -0.00008 0.00001 -0.00007 1.93692 A68 1.94310 -0.00006 -0.00010 -0.00001 -0.00012 1.94298 A69 1.89705 0.00001 -0.00013 0.00007 -0.00006 1.89699 A70 1.95800 0.00000 -0.00009 -0.00004 -0.00013 1.95787 A71 1.88747 0.00001 0.00004 0.00010 0.00014 1.88761 A72 1.88205 -0.00001 -0.00001 -0.00009 -0.00011 1.88195 A73 1.93047 -0.00001 -0.00000 -0.00003 -0.00003 1.93044 A74 1.91360 0.00000 0.00010 -0.00001 0.00009 1.91368 A75 1.89036 0.00001 -0.00004 0.00008 0.00004 1.89040 A76 1.97125 -0.00000 0.00005 -0.00005 -0.00001 1.97124 A77 1.89698 -0.00000 0.00003 0.00007 0.00010 1.89708 A78 1.88567 -0.00000 -0.00002 -0.00012 -0.00014 1.88554 A79 1.90738 -0.00000 -0.00013 0.00011 -0.00002 1.90735 A80 1.91664 0.00000 -0.00005 0.00001 -0.00004 1.91660 A81 1.88383 0.00000 0.00013 -0.00002 0.00011 1.88394 A82 1.87238 -0.00056 -0.00054 -0.00037 -0.00091 1.87147 A83 1.91347 0.00005 0.00017 0.00016 0.00033 1.91380 A84 1.89933 0.00031 -0.00002 0.00016 0.00014 1.89946 A85 1.95354 0.00011 0.00004 -0.00010 -0.00005 1.95348 A86 1.92192 0.00014 0.00015 0.00002 0.00018 1.92210 A87 1.90241 -0.00004 0.00018 0.00013 0.00031 1.90272 A88 1.93128 -0.00002 -0.00004 -0.00006 -0.00009 1.93119 A89 1.90687 -0.00000 -0.00003 0.00007 0.00004 1.90690 A90 1.91643 0.00001 0.00005 -0.00003 0.00001 1.91645 A91 1.87876 0.00001 -0.00011 0.00019 0.00008 1.87884 A92 1.95421 0.00000 0.00009 -0.00011 -0.00002 1.95418 A93 1.87457 -0.00000 0.00004 -0.00004 -0.00001 1.87456 A94 1.94393 -0.00000 0.00019 -0.00014 0.00005 1.94398 A95 1.92685 0.00001 -0.00019 0.00000 -0.00018 1.92666 A96 1.93934 0.00001 0.00009 0.00010 0.00019 1.93953 A97 1.88997 -0.00001 -0.00019 -0.00006 -0.00024 1.88973 A98 1.87745 -0.00000 0.00004 -0.00003 0.00000 1.87745 A99 1.88416 0.00000 0.00005 0.00013 0.00018 1.88434 A100 1.94882 -0.00002 -0.00008 -0.00003 -0.00011 1.94871 A101 1.92741 0.00000 -0.00005 0.00001 -0.00004 1.92737 A102 1.93807 0.00002 0.00000 0.00006 0.00006 1.93813 A103 1.87585 0.00001 0.00006 0.00004 0.00010 1.87595 A104 1.89009 0.00000 0.00004 -0.00001 0.00002 1.89012 A105 1.88107 -0.00001 0.00004 -0.00006 -0.00003 1.88104 A106 1.89002 -0.00025 -0.00012 0.00008 -0.00004 1.88998 A107 1.87052 -0.00003 -0.00008 0.00009 0.00002 1.87054 A108 1.92503 0.00005 -0.00007 -0.00016 -0.00023 1.92481 A109 1.96351 0.00032 0.00000 -0.00017 -0.00017 1.96334 A110 1.89710 -0.00004 0.00010 0.00014 0.00024 1.89735 A111 1.91749 -0.00006 0.00015 0.00001 0.00016 1.91765 A112 1.93684 -0.00010 -0.00011 0.00000 -0.00011 1.93673 A113 1.83787 -0.00002 0.00009 -0.00006 0.00004 1.83791 A114 1.88009 -0.00003 0.00005 -0.00014 -0.00009 1.88000 A115 1.96958 0.00014 0.00006 0.00013 0.00019 1.96978 A116 1.90170 -0.00002 -0.00010 -0.00002 -0.00012 1.90158 A117 1.93539 0.00003 0.00001 0.00007 0.00007 1.93546 A118 2.01236 0.00001 -0.00006 0.00010 0.00003 2.01238 A119 1.97675 0.00002 0.00019 -0.00013 0.00006 1.97681 A120 1.95629 0.00001 -0.00000 -0.00000 -0.00000 1.95629 A121 1.76606 0.00000 -0.00002 0.00014 0.00013 1.76620 A122 1.87433 0.00001 -0.00007 0.00004 -0.00004 1.87429 A123 1.86273 -0.00004 -0.00005 -0.00014 -0.00019 1.86254 A124 1.92417 0.00003 0.00007 0.00024 0.00031 1.92448 A125 1.88655 0.00003 0.00005 -0.00006 -0.00001 1.88654 A126 1.91657 -0.00001 0.00003 -0.00014 -0.00011 1.91646 A127 1.78428 -0.00007 -0.00004 0.00012 0.00008 1.78436 A128 1.99002 0.00002 -0.00008 0.00009 0.00001 1.99003 A129 1.95654 0.00000 -0.00003 -0.00023 -0.00027 1.95627 A130 2.12334 0.00002 0.00002 -0.00003 -0.00001 2.12333 A131 2.12466 -0.00002 0.00016 0.00003 0.00019 2.12485 A132 2.03517 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0.00157 -0.00237 -0.00080 1.24212 D37 -1.48284 -0.00002 0.00029 0.00166 0.00196 -1.48088 D38 2.86336 0.00003 0.00028 0.00144 0.00172 2.86507 D39 0.72402 0.00001 0.00027 0.00185 0.00212 0.72614 D40 -1.30912 0.00000 0.00394 -0.00220 0.00174 -1.30738 D41 0.91018 -0.00001 0.00397 -0.00199 0.00198 0.91216 D42 2.94391 -0.00002 0.00384 -0.00212 0.00171 2.94562 D43 1.11547 0.00001 -0.00008 -0.00011 -0.00020 1.11528 D44 3.13828 0.00003 -0.00001 0.00005 0.00004 3.13832 D45 -1.03601 -0.00001 0.00007 -0.00023 -0.00017 -1.03618 D46 -2.26636 -0.00020 -0.00032 0.00073 0.00041 -2.26594 D47 -0.14401 0.00003 -0.00043 0.00062 0.00020 -0.14381 D48 1.94287 -0.00004 -0.00033 0.00060 0.00028 1.94315 D49 1.87299 0.00005 0.00054 -0.00017 0.00037 1.87337 D50 -0.26351 -0.00005 0.00047 -0.00029 0.00017 -0.26334 D51 -2.32986 -0.00006 0.00038 -0.00027 0.00011 -2.32975 D52 -1.39528 -0.00000 -0.00042 -0.00126 -0.00167 -1.39695 D53 2.76816 0.00000 -0.00030 -0.00141 -0.00171 2.76644 D54 0.72827 0.00000 -0.00046 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-0.00159 0.00139 D73 -3.13749 0.00001 -0.00061 -0.00093 -0.00154 -3.13903 D74 -3.10337 -0.00002 -0.00111 0.00214 0.00103 -3.10234 D75 0.03935 -0.00001 -0.00120 0.00227 0.00107 0.04042 D76 2.92067 0.00005 0.00012 0.00064 0.00076 2.92143 D77 0.85660 0.00006 0.00029 0.00058 0.00087 0.85748 D78 -1.27097 -0.00005 0.00003 0.00058 0.00061 -1.27036 D79 -0.31354 0.00003 0.00013 0.00002 0.00016 -0.31338 D80 -2.37760 0.00003 0.00031 -0.00003 0.00027 -2.37733 D81 1.77801 -0.00007 0.00004 -0.00004 0.00000 1.77802 D82 -0.07860 -0.00003 -0.00018 -0.00037 -0.00054 -0.07914 D83 3.07624 -0.00005 -0.00021 -0.00034 -0.00055 3.07568 D84 3.13988 0.00001 -0.00017 0.00013 -0.00004 3.13984 D85 0.01153 -0.00001 -0.00021 0.00016 -0.00005 0.01148 D86 -3.07939 0.00001 0.00012 0.00040 0.00052 -3.07887 D87 0.07292 0.00000 0.00001 0.00032 0.00033 0.07325 D88 -0.01519 0.00001 0.00014 -0.00012 0.00002 -0.01518 D89 3.13712 0.00000 0.00003 -0.00021 -0.00018 3.13694 D90 -3.13720 -0.00001 -0.00031 0.00002 -0.00029 -3.13750 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1.23746 0.00004 0.00049 -0.00041 0.00009 1.23755 D110 -0.83602 0.00001 0.00065 -0.00030 0.00035 -0.83568 D111 -2.94654 -0.00013 -0.00019 -0.00010 -0.00029 -2.94683 D112 -0.91683 -0.00003 0.00001 0.00001 0.00002 -0.91682 D113 1.19878 -0.00005 -0.00028 0.00009 -0.00019 1.19859 D114 1.23293 -0.00008 -0.00059 0.00001 -0.00059 1.23234 D115 -3.02055 0.00002 -0.00039 0.00011 -0.00028 -3.02083 D116 -0.90494 0.00000 -0.00068 0.00020 -0.00049 -0.90542 D117 -0.88727 -0.00009 -0.00035 -0.00008 -0.00044 -0.88770 D118 1.14244 0.00002 -0.00015 0.00002 -0.00013 1.14231 D119 -3.02513 -0.00000 -0.00044 0.00010 -0.00034 -3.02547 D120 -0.92775 0.00001 -0.00060 0.00039 -0.00020 -0.92795 D121 -3.02804 0.00002 -0.00036 0.00055 0.00019 -3.02786 D122 1.16514 0.00001 -0.00036 0.00032 -0.00004 1.16511 D123 1.09091 -0.00001 -0.00030 0.00020 -0.00010 1.09081 D124 -1.00939 0.00001 -0.00006 0.00036 0.00029 -1.00910 D125 -3.09939 -0.00001 -0.00006 0.00013 0.00007 -3.09932 D126 -3.07488 -0.00001 -0.00036 0.00019 -0.00017 -3.07505 D127 1.10801 -0.00000 -0.00013 0.00035 0.00022 1.10823 D128 -0.98199 -0.00002 -0.00013 0.00012 -0.00001 -0.98199 D129 0.98341 0.00002 0.00032 0.00006 0.00038 0.98379 D130 3.06951 0.00002 0.00032 0.00009 0.00041 3.06992 D131 -1.12801 0.00002 0.00033 0.00005 0.00039 -1.12762 D132 -1.01166 -0.00001 0.00024 0.00017 0.00041 -1.01125 D133 1.07444 -0.00001 0.00023 0.00021 0.00044 1.07489 D134 -3.12307 -0.00001 0.00025 0.00017 0.00042 -3.12265 D135 -3.13173 -0.00001 0.00042 0.00021 0.00063 -3.13109 D136 -1.04562 -0.00001 0.00042 0.00025 0.00066 -1.04496 D137 1.04005 -0.00000 0.00043 0.00021 0.00064 1.04069 D138 -0.69905 -0.00000 -0.00120 -0.00051 -0.00171 -0.70076 D139 2.43761 -0.00000 -0.00144 -0.00050 -0.00193 2.43567 D140 1.52587 -0.00003 -0.00077 -0.00050 -0.00128 1.52460 D141 -1.62066 -0.00004 -0.00101 -0.00049 -0.00150 -1.62216 D142 -2.70015 0.00000 -0.00092 -0.00053 -0.00145 -2.70160 D143 0.43651 0.00000 -0.00116 -0.00052 -0.00168 0.43483 D144 3.08475 -0.00000 0.00041 -0.00050 -0.00009 3.08466 D145 0.97571 -0.00001 0.00042 -0.00059 -0.00017 0.97554 D146 -1.10783 -0.00001 0.00041 -0.00066 -0.00025 -1.10808 D147 -1.10837 0.00000 0.00050 -0.00049 0.00001 -1.10836 D148 3.06577 -0.00000 0.00050 -0.00057 -0.00007 3.06570 D149 0.98223 -0.00000 0.00049 -0.00064 -0.00015 0.98208 D150 0.98569 0.00001 0.00043 -0.00044 -0.00000 0.98569 D151 -1.12335 0.00001 0.00044 -0.00052 -0.00008 -1.12343 D152 3.07630 0.00000 0.00043 -0.00059 -0.00016 3.07613 D153 -2.99409 0.00000 0.00101 0.00024 0.00125 -2.99284 D154 -0.92854 0.00000 0.00084 0.00048 0.00132 -0.92723 D155 1.12313 0.00001 0.00089 0.00045 0.00134 1.12446 D156 -0.88023 -0.00000 0.00099 0.00037 0.00136 -0.87887 D157 1.18532 0.00000 0.00081 0.00061 0.00142 1.18675 D158 -3.04619 0.00000 0.00087 0.00058 0.00145 -3.04475 D159 1.18311 0.00000 0.00104 0.00042 0.00146 1.18456 D160 -3.03453 0.00000 0.00086 0.00066 0.00152 -3.03301 D161 -0.98286 0.00000 0.00091 0.00063 0.00154 -0.98132 D162 1.10449 -0.00027 -0.00104 -0.00069 -0.00173 1.10275 D163 -3.12063 -0.00027 -0.00095 -0.00068 -0.00162 -3.12226 D164 -0.96282 -0.00016 -0.00097 -0.00052 -0.00149 -0.96431 D165 -0.99520 -0.00004 -0.00092 -0.00060 -0.00152 -0.99671 D166 1.06287 -0.00004 -0.00083 -0.00058 -0.00141 1.06146 D167 -3.06250 0.00007 -0.00085 -0.00042 -0.00127 -3.06377 D168 -3.11430 -0.00016 -0.00129 -0.00071 -0.00200 -3.11630 D169 -1.05623 -0.00016 -0.00120 -0.00069 -0.00189 -1.05812 D170 1.10158 -0.00005 -0.00122 -0.00053 -0.00176 1.09983 D171 0.64003 -0.00001 0.00030 -0.00234 -0.00204 0.63800 D172 -2.50996 -0.00002 0.00028 -0.00285 -0.00258 -2.51254 D173 -1.44255 -0.00000 0.00042 -0.00250 -0.00208 -1.44462 D174 1.69064 -0.00001 0.00040 -0.00302 -0.00261 1.68803 D175 2.78420 -0.00001 0.00040 -0.00250 -0.00211 2.78210 D176 -0.36579 -0.00002 0.00038 -0.00302 -0.00264 -0.36844 D177 2.62654 0.00002 0.00036 -0.00068 -0.00031 2.62623 D178 0.48680 -0.00000 0.00018 -0.00067 -0.00049 0.48631 D179 -1.46234 0.00004 0.00026 -0.00059 -0.00033 -1.46267 D180 -1.58114 -0.00011 0.00017 -0.00062 -0.00045 -1.58159 D181 2.56230 -0.00014 -0.00002 -0.00061 -0.00063 2.56167 D182 0.61316 -0.00009 0.00006 -0.00053 -0.00046 0.61270 D183 0.53483 0.00002 0.00040 -0.00054 -0.00014 0.53469 D184 -1.60492 -0.00001 0.00022 -0.00054 -0.00032 -1.60523 D185 2.72913 0.00003 0.00030 -0.00045 -0.00015 2.72897 D186 -1.44303 0.00001 -0.00042 -0.00023 -0.00065 -1.44369 D187 0.55971 0.00002 -0.00035 -0.00015 -0.00050 0.55921 D188 2.67512 -0.00001 -0.00045 -0.00031 -0.00076 2.67436 D189 2.72488 0.00006 -0.00038 -0.00028 -0.00066 2.72422 D190 -1.55556 0.00007 -0.00031 -0.00019 -0.00051 -1.55607 D191 0.55985 0.00004 -0.00042 -0.00035 -0.00077 0.55909 D192 0.58581 -0.00003 -0.00030 -0.00040 -0.00070 0.58511 D193 2.58855 -0.00002 -0.00023 -0.00031 -0.00054 2.58801 D194 -1.57922 -0.00005 -0.00033 -0.00047 -0.00080 -1.58002 D195 -0.75258 -0.00001 0.00019 0.00061 0.00080 -0.75178 D196 -2.78270 -0.00003 0.00011 0.00031 0.00042 -2.78228 D197 1.36213 -0.00001 0.00025 0.00025 0.00049 1.36262 D198 1.41161 0.00000 0.00021 0.00075 0.00096 1.41257 D199 -0.61851 -0.00001 0.00013 0.00045 0.00058 -0.61793 D200 -2.75686 0.00001 0.00026 0.00039 0.00064 -2.75621 D201 -2.91359 -0.00000 0.00011 0.00080 0.00091 -2.91268 D202 1.33947 -0.00002 0.00003 0.00050 0.00053 1.34000 D203 -0.79888 0.00000 0.00016 0.00044 0.00060 -0.79828 D204 -0.00179 0.00000 -0.00013 -0.00009 -0.00022 -0.00201 D205 -3.13472 -0.00001 -0.00031 -0.00015 -0.00047 -3.13518 D206 3.14092 0.00001 -0.00022 0.00004 -0.00018 3.14074 D207 0.00800 -0.00001 -0.00040 -0.00002 -0.00042 0.00757 D208 -0.00501 0.00000 0.00022 -0.00015 0.00007 -0.00494 D209 3.12983 0.00002 0.00036 -0.00010 0.00026 3.13009 D210 -3.13365 -0.00001 0.00019 -0.00013 0.00006 -3.13359 D211 0.00120 0.00000 0.00033 -0.00008 0.00025 0.00145 Item Value Threshold Converged? Maximum Force 0.000626 0.002500 YES RMS Force 0.000084 0.001667 YES Maximum Displacement 0.022562 0.010000 NO RMS Displacement 0.004212 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H36N7O16P3S)] Deg. of freedom 246 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -12.083994 -1.804358 -1.991813 2 15 0 0.791327 4.256866 -0.591993 3 15 0 3.316015 3.169864 -0.845380 4 15 0 8.077509 -1.720071 0.010363 5 8 0 1.860874 3.110148 -0.061176 6 8 0 -0.479986 4.105377 0.321561 7 8 0 4.159529 2.008060 -0.165877 8 8 0 6.536781 -2.154658 0.140668 9 8 0 0.325639 3.707001 -2.022891 10 8 0 4.006449 4.477096 -0.263917 11 8 0 8.780480 -2.729699 1.045688 12 8 0 8.455103 -2.331399 -1.432261 13 8 0 -1.381508 0.678084 2.539992 14 8 0 4.510294 -3.688500 -0.800569 15 8 0 4.085891 -0.601551 0.985605 16 8 0 1.448793 5.589731 -0.576984 17 8 0 3.091147 3.060160 -2.312256 18 8 0 8.388762 -0.284694 0.202324 19 8 0 -3.491311 -0.647862 1.258860 20 8 0 -8.825019 -0.436168 1.290480 21 7 0 -4.892861 0.900729 2.126956 22 7 0 -8.223779 -1.227011 -0.755400 23 7 0 -2.278561 -3.095641 0.224545 24 7 0 2.178685 -1.911807 0.676471 25 7 0 0.065250 -1.262608 1.080518 26 7 0 -0.632342 -4.539169 -0.542461 27 7 0 1.728448 -4.072670 -0.391735 28 6 0 -2.129150 2.328157 0.832703 29 6 0 -2.480266 1.409314 2.060528 30 6 0 -10.535058 -0.881303 -1.592581 31 6 0 -0.812480 3.018483 1.238675 32 6 0 -9.504680 -1.866193 -1.025812 33 6 0 -6.099317 0.101617 1.935213 34 6 0 4.526023 0.838947 -0.939321 35 6 0 -6.623520 0.145674 0.492500 36 6 0 -1.925261 1.517989 -0.460383 37 6 0 -3.231928 3.383177 0.628714 38 6 0 3.646772 -1.914310 0.709254 39 6 0 5.088933 -0.187935 0.034581 40 6 0 4.269549 -2.329010 -0.648447 41 6 0 5.548158 -1.482430 -0.660501 42 6 0 -3.659870 0.459694 1.775423 43 6 0 -7.991515 -0.528320 0.395398 44 6 0 -0.977536 -3.372679 0.050900 45 6 0 1.363821 -2.923302 0.205441 46 6 0 0.059207 -2.499844 0.461676 47 6 0 1.337973 -0.953382 1.197595 48 6 0 0.661297 -4.813017 -0.725262 49 1 0 -12.825739 -0.723579 -2.313198 50 1 0 1.130068 3.525119 -2.564901 51 1 0 3.353143 5.220369 -0.303029 52 1 0 8.989631 -2.269086 1.875371 53 1 0 9.250928 -1.902682 -1.789276 54 1 0 -1.165958 -0.072811 1.936928 55 1 0 3.622406 -4.118129 -0.773452 56 1 0 -4.975521 1.804462 2.570278 57 1 0 -7.519092 -1.224998 -1.479004 58 1 0 -2.950228 -3.776824 -0.097120 59 1 0 -2.600808 -2.220872 0.633505 60 1 0 -2.766744 2.078287 2.884594 61 1 0 -10.743607 -0.114088 -0.843514 62 1 0 -10.146621 -0.405919 -2.498493 63 1 0 -0.906954 3.497065 2.217348 64 1 0 0.011177 2.308853 1.275716 65 1 0 -9.333564 -2.690326 -1.726097 66 1 0 -9.874592 -2.284936 -0.086493 67 1 0 -6.873328 0.468940 2.611290 68 1 0 -5.869800 -0.930442 2.214866 69 1 0 3.648951 0.459798 -1.470626 70 1 0 5.289722 1.123644 -1.669447 71 1 0 -6.745341 1.192623 0.183109 72 1 0 -5.892429 -0.312285 -0.182047 73 1 0 -3.390801 3.983636 1.534426 74 1 0 -1.192567 0.717274 -0.318297 75 1 0 -1.571017 2.168123 -1.265582 76 1 0 -2.861401 1.054965 -0.787528 77 1 0 -2.958769 4.069870 -0.176899 78 1 0 -4.182234 2.911406 0.357994 79 1 0 3.979878 -2.600405 1.497272 80 1 0 5.909867 0.266254 0.593744 81 1 0 3.617711 -1.931087 -1.445721 82 1 0 5.932110 -1.331740 -1.673595 83 1 0 1.728279 -0.048756 1.639374 84 1 0 0.878256 -5.761601 -1.211346 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0785520 0.0212588 0.0179332 808 basis functions, 1584 primitive gaussians, 808 cartesian basis functions 200 alpha electrons 200 beta electrons nuclear repulsion energy 7629.2200612571 Hartrees. NAtoms= 84 NActive= 84 NUniq= 84 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) (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) (A) (A) (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= 9.98D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -3831.30214934 A.U. after 10 cycles Convg = 0.2584D-08 -V/T = 2.0071 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000621045 RMS 0.000089596 Step number 110 out of a maximum of 457 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.77D-01 RLast= 1.80D-02 DXMaxT set to 1.91D-01 Eigenvalues --- 0.00010 0.00113 0.00179 0.00203 0.00249 Eigenvalues --- 0.00260 0.00266 0.00295 0.00343 0.00400 Eigenvalues --- 0.00442 0.00532 0.00640 0.00674 0.00763 Eigenvalues --- 0.00796 0.01049 0.01180 0.01272 0.01363 Eigenvalues --- 0.01569 0.01796 0.01868 0.01936 0.02119 Eigenvalues --- 0.02154 0.02179 0.02228 0.02346 0.02394 Eigenvalues --- 0.02489 0.02554 0.02682 0.02737 0.02824 Eigenvalues --- 0.02927 0.02964 0.03017 0.03243 0.03409 Eigenvalues --- 0.03560 0.03717 0.03938 0.04230 0.04335 Eigenvalues --- 0.04406 0.04504 0.04533 0.04636 0.04877 Eigenvalues --- 0.04999 0.05037 0.05185 0.05239 0.05264 Eigenvalues --- 0.05364 0.05376 0.05394 0.05466 0.05469 Eigenvalues --- 0.05486 0.05510 0.05557 0.05578 0.05646 Eigenvalues --- 0.05732 0.05773 0.05880 0.05947 0.06071 Eigenvalues --- 0.06088 0.06491 0.06765 0.06903 0.07469 Eigenvalues --- 0.07619 0.08532 0.09091 0.09135 0.09716 Eigenvalues --- 0.09781 0.09884 0.10094 0.10909 0.11730 Eigenvalues --- 0.12030 0.12247 0.12630 0.12856 0.12965 Eigenvalues --- 0.13228 0.13517 0.13547 0.13933 0.14026 Eigenvalues --- 0.14276 0.14418 0.15090 0.15222 0.15628 Eigenvalues --- 0.15729 0.15785 0.15904 0.15915 0.15963 Eigenvalues --- 0.15977 0.15997 0.16016 0.16030 0.16037 Eigenvalues --- 0.16047 0.16101 0.16164 0.16184 0.16220 Eigenvalues --- 0.16552 0.16640 0.16731 0.16767 0.17334 Eigenvalues --- 0.17573 0.17784 0.18232 0.18650 0.19321 Eigenvalues --- 0.20092 0.20368 0.20825 0.21072 0.21447 Eigenvalues --- 0.21696 0.21862 0.21966 0.22043 0.22200 Eigenvalues --- 0.22327 0.22537 0.22793 0.23510 0.23697 Eigenvalues --- 0.23781 0.24252 0.24777 0.24843 0.24952 Eigenvalues --- 0.25045 0.25270 0.25395 0.25441 0.25859 Eigenvalues --- 0.25888 0.26045 0.26286 0.26389 0.26745 Eigenvalues --- 0.27016 0.27076 0.27506 0.27606 0.28047 Eigenvalues --- 0.28187 0.28447 0.29500 0.30157 0.31380 Eigenvalues --- 0.33872 0.33952 0.34083 0.34137 0.34170 Eigenvalues --- 0.34210 0.34245 0.34275 0.34303 0.34339 Eigenvalues --- 0.34436 0.34443 0.34473 0.34501 0.34506 Eigenvalues --- 0.34559 0.34586 0.34626 0.34666 0.34691 Eigenvalues --- 0.34899 0.35172 0.35918 0.36353 0.36859 Eigenvalues --- 0.37857 0.38751 0.39573 0.40218 0.41562 Eigenvalues --- 0.41761 0.43010 0.43825 0.44152 0.44518 Eigenvalues --- 0.46059 0.47206 0.47723 0.48332 0.49515 Eigenvalues --- 0.50175 0.50385 0.51126 0.51653 0.52167 Eigenvalues --- 0.52334 0.53398 0.53976 0.54498 0.55755 Eigenvalues --- 0.56501 0.58212 0.60792 0.61093 0.61748 Eigenvalues --- 0.63497 0.63782 0.65303 0.68881 0.69789 Eigenvalues --- 0.70849 0.74776 0.76516 0.76740 0.77523 Eigenvalues --- 0.79897 0.84893 0.89470 0.91718 0.93554 Eigenvalues --- 0.94554 0.95628 0.98322 0.99078 1.00262 Eigenvalues --- 1.00375 1.01903 1.06736 1.13531 2.61334 Eigenvalues --- 12.921341000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.436 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.92060 -0.17572 -1.25931 0.16212 0.74555 DIIS coeff's: -0.10026 -0.14920 -0.15879 0.11099 -0.09599 Cosine: 0.572 > 0.500 Length: 1.693 GDIIS step was calculated using 10 of the last 58 vectors. Iteration 1 RMS(Cart)= 0.00463800 RMS(Int)= 0.00001280 Iteration 2 RMS(Cart)= 0.00004289 RMS(Int)= 0.00000494 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000494 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.48992 0.00001 0.00003 0.00003 0.00006 3.48998 R2 2.55047 -0.00000 0.00007 -0.00003 0.00003 2.55051 R3 3.12843 -0.00017 0.00027 0.00031 0.00058 3.12901 R4 2.97220 -0.00004 0.00014 -0.00005 0.00009 2.97229 R5 3.02751 -0.00018 -0.00041 -0.00023 -0.00064 3.02687 R6 2.80865 0.00001 -0.00016 0.00005 -0.00012 2.80854 R7 3.12576 -0.00032 -0.00069 -0.00032 -0.00101 3.12474 R8 3.00165 0.00002 0.00032 0.00007 0.00039 3.00204 R9 3.00202 0.00010 0.00039 0.00006 0.00045 3.00247 R10 2.81203 0.00007 -0.00002 0.00008 0.00006 2.81209 R11 3.03517 -0.00005 -0.00006 -0.00001 -0.00007 3.03510 R12 3.03853 -0.00010 -0.00016 -0.00007 -0.00023 3.03831 R13 3.04560 -0.00002 -0.00010 -0.00004 -0.00014 3.04546 R14 2.79911 0.00002 0.00003 -0.00000 0.00002 2.79914 R15 2.75990 0.00003 -0.00008 -0.00000 -0.00009 2.75981 R16 2.73805 0.00007 0.00037 0.00013 0.00050 2.73855 R17 2.71959 -0.00003 0.00009 -0.00003 0.00005 2.71964 R18 1.86496 -0.00001 -0.00008 0.00003 -0.00005 1.86491 R19 1.87149 0.00011 -0.00040 0.00011 -0.00028 1.87121 R20 1.83633 0.00002 -0.00002 0.00001 -0.00000 1.83633 R21 1.83663 0.00002 -0.00001 0.00001 0.00000 1.83663 R22 2.65360 0.00006 -0.00011 0.00016 0.00005 2.65365 R23 1.86499 -0.00003 -0.00000 -0.00006 -0.00006 1.86493 R24 2.62482 0.00000 0.00008 0.00002 0.00009 2.62492 R25 1.86467 0.00006 0.00006 0.00001 0.00006 1.86473 R26 2.66748 -0.00022 -0.00004 -0.00014 -0.00018 2.66730 R27 2.72646 -0.00002 -0.00003 0.00019 0.00015 2.72661 R28 2.33129 -0.00005 -0.00001 -0.00004 -0.00005 2.33124 R29 2.31782 0.00001 -0.00001 0.00001 -0.00000 2.31781 R30 2.75854 0.00004 -0.00004 0.00006 0.00002 2.75856 R31 2.56220 0.00010 0.00007 0.00003 0.00010 2.56230 R32 1.90862 -0.00001 -0.00002 -0.00000 -0.00002 1.90860 R33 2.75303 0.00000 -0.00007 0.00001 -0.00006 2.75297 R34 2.58171 0.00001 0.00003 -0.00002 0.00001 2.58172 R35 1.90871 0.00001 0.00001 -0.00001 -0.00000 1.90871 R36 2.53503 0.00008 -0.00009 0.00008 -0.00001 2.53502 R37 1.90723 -0.00000 -0.00000 0.00001 0.00000 1.90724 R38 1.92373 -0.00005 0.00001 -0.00008 -0.00007 1.92366 R39 2.77498 0.00008 0.00016 0.00009 0.00025 2.77523 R40 2.61097 0.00000 0.00002 -0.00005 -0.00003 2.61093 R41 2.60271 0.00004 -0.00007 -0.00004 -0.00010 2.60261 R42 2.61422 -0.00002 0.00008 0.00006 0.00013 2.61435 R43 2.48494 -0.00007 0.00005 0.00002 0.00008 2.48501 R44 2.55773 -0.00004 0.00005 -0.00004 0.00001 2.55774 R45 2.52256 0.00004 -0.00008 0.00002 -0.00006 2.52250 R46 2.54280 0.00000 -0.00000 -0.00002 -0.00002 2.54278 R47 2.53404 -0.00001 0.00003 -0.00003 -0.00000 2.53404 R48 2.97301 0.00001 -0.00018 -0.00014 -0.00032 2.97269 R49 2.91225 0.00004 0.00007 -0.00004 0.00004 2.91229 R50 2.90921 -0.00001 -0.00004 0.00002 -0.00002 2.90919 R51 2.90969 -0.00001 -0.00000 0.00001 0.00001 2.90969 R52 2.91198 -0.00001 0.00003 -0.00002 0.00001 2.91198 R53 2.07756 0.00001 0.00001 0.00003 0.00004 2.07760 R54 2.89869 0.00000 -0.00001 -0.00000 -0.00001 2.89868 R55 2.06423 0.00000 0.00003 0.00000 0.00003 2.06426 R56 2.06798 -0.00001 -0.00000 -0.00002 -0.00002 2.06796 R57 2.06644 -0.00001 0.00000 0.00000 0.00001 2.06645 R58 2.05569 0.00001 0.00005 -0.00003 0.00002 2.05570 R59 2.06912 -0.00000 -0.00001 -0.00002 -0.00002 2.06910 R60 2.06534 -0.00000 0.00002 0.00001 0.00003 2.06537 R61 2.90191 -0.00001 0.00005 -0.00004 0.00001 2.90192 R62 2.06240 -0.00000 0.00000 -0.00002 -0.00001 2.06239 R63 2.06666 0.00000 -0.00003 0.00003 0.00000 2.06667 R64 2.87825 -0.00007 0.00014 -0.00010 0.00004 2.87828 R65 2.06603 -0.00001 -0.00003 -0.00001 -0.00003 2.06599 R66 2.06782 -0.00001 -0.00008 -0.00003 -0.00011 2.06772 R67 2.88770 -0.00000 -0.00000 0.00000 -0.00000 2.88770 R68 2.07583 -0.00000 -0.00002 0.00001 -0.00001 2.07582 R69 2.06943 0.00000 0.00001 -0.00002 -0.00002 2.06941 R70 2.06852 0.00000 0.00003 -0.00000 0.00003 2.06854 R71 2.06708 -0.00001 -0.00004 0.00003 -0.00001 2.06707 R72 2.06817 0.00000 -0.00001 -0.00001 -0.00003 2.06814 R73 2.07535 0.00000 -0.00002 0.00001 -0.00000 2.07535 R74 2.06593 -0.00001 0.00000 -0.00001 -0.00001 2.06591 R75 2.06918 -0.00000 0.00002 -0.00002 0.00001 2.06918 R76 2.92949 0.00005 0.00011 -0.00001 0.00010 2.92959 R77 2.07238 -0.00000 -0.00004 -0.00003 -0.00006 2.07232 R78 2.90904 -0.00000 0.00018 -0.00026 -0.00009 2.90895 R79 2.06394 -0.00001 -0.00007 0.00000 -0.00007 2.06388 R80 2.89793 0.00014 -0.00010 -0.00007 -0.00017 2.89777 R81 2.08631 0.00000 -0.00000 0.00001 0.00001 2.08632 R82 2.06706 0.00001 0.00001 0.00001 0.00002 2.06708 R83 2.67609 -0.00004 0.00005 -0.00001 0.00003 2.67612 R84 2.63682 0.00007 0.00004 0.00001 0.00005 2.63687 R85 2.04043 -0.00001 -0.00003 0.00000 -0.00003 2.04040 R86 2.05552 -0.00000 0.00000 -0.00000 -0.00000 2.05552 A1 1.68321 -0.00000 -0.00004 -0.00001 -0.00004 1.68316 A2 1.84342 -0.00025 -0.00028 0.00015 -0.00013 1.84329 A3 1.80949 0.00005 0.00025 -0.00004 0.00021 1.80970 A4 1.90938 0.00004 -0.00020 -0.00026 -0.00046 1.90892 A5 1.82426 -0.00013 -0.00021 -0.00009 -0.00031 1.82395 A6 2.02424 0.00026 0.00032 0.00017 0.00048 2.02473 A7 2.03241 -0.00002 0.00009 0.00007 0.00017 2.03258 A8 1.81105 -0.00039 0.00026 0.00002 0.00027 1.81133 A9 1.81164 0.00033 0.00008 0.00009 0.00017 1.81181 A10 1.90896 -0.00013 0.00020 0.00003 0.00022 1.90918 A11 1.78697 0.00021 0.00035 -0.00018 0.00016 1.78714 A12 2.03535 -0.00002 -0.00027 -0.00015 -0.00042 2.03493 A13 2.07962 -0.00001 -0.00049 0.00020 -0.00028 2.07934 A14 1.76935 -0.00000 0.00003 0.00003 0.00005 1.76940 A15 1.76678 0.00000 0.00004 0.00011 0.00015 1.76693 A16 2.04122 0.00000 0.00004 -0.00010 -0.00006 2.04115 A17 1.80879 -0.00001 -0.00003 -0.00018 -0.00021 1.80858 A18 2.01879 -0.00000 0.00003 0.00007 0.00010 2.01889 A19 2.02011 0.00000 -0.00009 0.00006 -0.00003 2.02008 A20 1.97288 0.00012 -0.00015 -0.00023 -0.00037 1.97250 A21 2.24010 -0.00058 0.00017 0.00010 0.00027 2.24037 A22 2.08995 -0.00006 -0.00092 0.00013 -0.00079 2.08917 A23 2.07993 0.00007 0.00007 0.00017 0.00024 2.08017 A24 1.89320 -0.00002 0.00011 -0.00020 -0.00009 1.89311 A25 1.89276 -0.00005 -0.00040 -0.00005 -0.00046 1.89230 A26 1.92434 0.00000 0.00008 0.00011 0.00019 1.92453 A27 1.93193 -0.00000 -0.00003 0.00001 -0.00003 1.93190 A28 1.93741 -0.00008 0.00011 0.00003 0.00014 1.93755 A29 1.84126 -0.00001 -0.00017 -0.00008 -0.00024 1.84102 A30 1.93247 0.00009 0.00020 -0.00017 0.00003 1.93249 A31 2.14059 0.00000 0.00012 0.00001 0.00013 2.14072 A32 2.07128 -0.00000 -0.00002 -0.00003 -0.00005 2.07123 A33 2.07063 0.00000 -0.00000 0.00004 0.00004 2.07068 A34 2.12965 -0.00001 0.00014 -0.00002 0.00012 2.12977 A35 2.07296 -0.00000 0.00002 0.00001 0.00003 2.07298 A36 2.07583 0.00001 0.00006 0.00008 0.00013 2.07596 A37 2.05420 0.00002 -0.00007 0.00011 -0.00002 2.05418 A38 2.13704 -0.00005 0.00021 -0.00011 0.00004 2.13708 A39 2.09133 0.00003 -0.00004 0.00011 0.00001 2.09134 A40 2.20929 0.00037 -0.00019 -0.00009 -0.00028 2.20901 A41 2.21805 -0.00034 0.00013 0.00015 0.00028 2.21833 A42 1.85295 -0.00003 -0.00001 0.00001 0.00000 1.85296 A43 1.82799 -0.00005 -0.00003 -0.00004 -0.00007 1.82792 A44 2.07602 -0.00001 0.00005 -0.00000 0.00005 2.07606 A45 1.94585 0.00001 0.00003 -0.00003 0.00001 1.94586 A46 1.82008 0.00003 0.00008 -0.00001 0.00008 1.82015 A47 1.95814 -0.00007 -0.00009 -0.00002 -0.00011 1.95803 A48 1.92169 0.00005 0.00007 0.00007 0.00014 1.92183 A49 1.92181 0.00001 -0.00001 -0.00006 -0.00008 1.92173 A50 1.91759 -0.00004 -0.00016 -0.00007 -0.00023 1.91736 A51 1.92215 0.00002 0.00010 0.00008 0.00018 1.92233 A52 1.97793 -0.00001 -0.00006 -0.00003 -0.00009 1.97784 A53 1.91904 -0.00007 -0.00005 -0.00015 -0.00020 1.91884 A54 1.83882 0.00003 0.00009 -0.00001 0.00008 1.83890 A55 1.96749 0.00004 0.00020 0.00014 0.00035 1.96783 A56 1.86268 -0.00000 -0.00000 0.00008 0.00007 1.86276 A57 1.89041 0.00001 -0.00020 -0.00003 -0.00023 1.89018 A58 1.89900 -0.00003 -0.00015 -0.00009 -0.00024 1.89877 A59 1.91683 0.00001 0.00012 0.00013 0.00025 1.91707 A60 1.91333 0.00000 -0.00014 -0.00008 -0.00022 1.91311 A61 1.90269 0.00001 0.00016 0.00000 0.00016 1.90285 A62 1.92449 0.00001 -0.00001 -0.00000 -0.00001 1.92448 A63 1.90745 -0.00000 0.00003 0.00003 0.00006 1.90751 A64 1.94169 0.00000 -0.00017 -0.00008 -0.00026 1.94143 A65 1.82965 0.00004 0.00014 -0.00008 0.00006 1.82971 A66 1.91185 -0.00004 0.00004 0.00013 0.00016 1.91202 A67 1.93692 0.00004 -0.00010 -0.00008 -0.00018 1.93674 A68 1.94298 -0.00004 0.00001 0.00009 0.00010 1.94308 A69 1.89699 -0.00000 0.00010 0.00002 0.00012 1.89711 A70 1.95787 0.00002 -0.00000 -0.00003 -0.00003 1.95784 A71 1.88761 0.00000 0.00014 0.00016 0.00030 1.88791 A72 1.88195 -0.00001 -0.00016 -0.00016 -0.00031 1.88164 A73 1.93044 -0.00001 -0.00014 -0.00005 -0.00018 1.93025 A74 1.91368 -0.00000 0.00008 0.00000 0.00009 1.91377 A75 1.89040 0.00001 0.00007 0.00007 0.00014 1.89054 A76 1.97124 0.00000 0.00005 0.00007 0.00012 1.97136 A77 1.89708 -0.00000 0.00004 -0.00010 -0.00006 1.89702 A78 1.88554 -0.00001 -0.00010 0.00005 -0.00005 1.88548 A79 1.90735 0.00000 0.00009 -0.00010 -0.00001 1.90734 A80 1.91660 0.00000 -0.00003 0.00006 0.00003 1.91663 A81 1.88394 -0.00000 -0.00006 0.00003 -0.00004 1.88391 A82 1.87147 -0.00043 -0.00103 -0.00058 -0.00162 1.86985 A83 1.91380 -0.00003 0.00021 -0.00005 0.00015 1.91396 A84 1.89946 0.00030 0.00018 0.00014 0.00032 1.89978 A85 1.95348 0.00007 -0.00012 0.00014 0.00002 1.95350 A86 1.92210 0.00014 0.00040 0.00029 0.00069 1.92279 A87 1.90272 -0.00004 0.00036 0.00006 0.00042 1.90314 A88 1.93119 0.00003 -0.00006 0.00009 0.00003 1.93122 A89 1.90690 -0.00001 0.00004 -0.00009 -0.00005 1.90685 A90 1.91645 -0.00000 -0.00007 0.00009 0.00003 1.91647 A91 1.87884 -0.00000 0.00014 -0.00011 0.00003 1.87887 A92 1.95418 -0.00002 -0.00007 0.00003 -0.00004 1.95414 A93 1.87456 -0.00000 0.00002 -0.00002 0.00001 1.87457 A94 1.94398 -0.00001 -0.00012 0.00001 -0.00011 1.94388 A95 1.92666 0.00002 0.00006 0.00005 0.00011 1.92678 A96 1.93953 -0.00001 0.00005 -0.00002 0.00003 1.93956 A97 1.88973 -0.00000 -0.00015 0.00007 -0.00008 1.88964 A98 1.87745 0.00000 -0.00006 -0.00006 -0.00011 1.87734 A99 1.88434 -0.00000 0.00022 -0.00006 0.00016 1.88450 A100 1.94871 -0.00001 -0.00006 -0.00004 -0.00010 1.94861 A101 1.92737 0.00001 0.00003 -0.00002 0.00001 1.92738 A102 1.93813 0.00001 0.00009 0.00008 0.00018 1.93831 A103 1.87595 -0.00000 0.00002 0.00000 0.00002 1.87597 A104 1.89012 -0.00000 -0.00002 -0.00005 -0.00006 1.89005 A105 1.88104 -0.00001 -0.00006 0.00001 -0.00005 1.88099 A106 1.88998 -0.00027 0.00019 0.00022 0.00041 1.89039 A107 1.87054 -0.00004 0.00009 0.00006 0.00015 1.87069 A108 1.92481 0.00007 -0.00024 0.00005 -0.00019 1.92462 A109 1.96334 0.00034 -0.00026 -0.00014 -0.00040 1.96293 A110 1.89735 -0.00004 0.00015 -0.00026 -0.00011 1.89724 A111 1.91765 -0.00007 0.00006 0.00008 0.00014 1.91779 A112 1.93673 -0.00014 -0.00029 -0.00032 -0.00061 1.93612 A113 1.83791 0.00001 -0.00013 -0.00011 -0.00024 1.83767 A114 1.88000 -0.00003 0.00003 -0.00002 0.00001 1.88001 A115 1.96978 0.00012 0.00051 0.00059 0.00110 1.97088 A116 1.90158 0.00001 -0.00006 -0.00016 -0.00022 1.90136 A117 1.93546 0.00003 -0.00008 -0.00000 -0.00009 1.93537 A118 2.01238 -0.00001 0.00003 -0.00012 -0.00009 2.01230 A119 1.97681 0.00002 -0.00000 0.00014 0.00014 1.97695 A120 1.95629 0.00001 -0.00010 -0.00002 -0.00012 1.95617 A121 1.76620 0.00002 0.00023 0.00004 0.00028 1.76647 A122 1.87429 -0.00000 0.00005 -0.00006 -0.00001 1.87428 A123 1.86254 -0.00005 -0.00020 0.00003 -0.00017 1.86237 A124 1.92448 0.00003 -0.00003 -0.00018 -0.00021 1.92427 A125 1.88654 0.00006 -0.00005 0.00010 0.00006 1.88660 A126 1.91646 -0.00002 -0.00010 0.00007 -0.00004 1.91643 A127 1.78436 -0.00010 0.00022 -0.00023 -0.00002 1.78435 A128 1.99003 0.00003 0.00010 0.00009 0.00019 1.99022 A129 1.95627 0.00000 -0.00013 0.00014 0.00002 1.95629 A130 2.12333 0.00002 -0.00011 0.00007 -0.00004 2.12329 A131 2.12485 -0.00005 0.00009 -0.00016 -0.00006 2.12478 A132 2.03500 0.00003 0.00002 0.00008 0.00010 2.03510 A133 2.13839 -0.00001 0.00000 -0.00002 -0.00002 2.13838 A134 2.12804 -0.00000 0.00009 -0.00011 -0.00002 2.12802 A135 2.01672 0.00001 -0.00010 0.00014 0.00004 2.01676 A136 2.07382 0.00006 -0.00008 -0.00003 -0.00011 2.07371 A137 2.14741 -0.00007 0.00006 -0.00000 0.00006 2.14747 A138 2.06195 0.00001 0.00002 0.00003 0.00005 2.06200 A139 2.23548 0.00009 -0.00006 -0.00007 -0.00013 2.23535 A140 1.84071 -0.00004 0.00002 0.00002 0.00004 1.84074 A141 2.20692 -0.00005 0.00004 0.00005 0.00009 2.20701 A142 2.32430 -0.00007 0.00011 0.00007 0.00018 2.32447 A143 1.92781 0.00004 -0.00003 -0.00001 -0.00004 1.92777 A144 2.03105 0.00002 -0.00008 -0.00006 -0.00014 2.03092 A145 1.97520 0.00007 0.00005 0.00003 0.00008 1.97527 A146 2.11434 -0.00003 0.00009 -0.00003 0.00006 2.11440 A147 2.19360 -0.00004 -0.00013 -0.00000 -0.00014 2.19346 A148 2.24452 0.00000 -0.00005 -0.00000 -0.00006 2.24446 A149 2.01906 -0.00000 0.00004 0.00001 0.00006 2.01911 A150 2.01960 -0.00000 0.00001 -0.00001 0.00000 2.01961 D1 3.03351 0.00001 0.00504 0.00533 0.01037 3.04388 D2 0.95215 0.00001 0.00487 0.00530 0.01017 0.96232 D3 -1.14383 0.00001 0.00486 0.00523 0.01008 -1.13375 D4 -3.07980 -0.00042 -0.00064 0.00030 -0.00034 -3.08014 D5 1.28992 -0.00021 -0.00040 0.00037 -0.00004 1.28988 D6 -0.88942 -0.00024 -0.00055 0.00044 -0.00011 -0.88952 D7 -0.22166 0.00001 0.00166 0.00441 0.00607 -0.21559 D8 1.68123 -0.00008 0.00175 0.00438 0.00613 1.68737 D9 -2.33919 -0.00003 0.00193 0.00452 0.00645 -2.33274 D10 -0.92712 -0.00013 -0.00106 -0.00028 -0.00134 -0.92846 D11 -2.85473 0.00017 -0.00077 -0.00040 -0.00117 -2.85589 D12 1.17057 -0.00005 -0.00108 -0.00059 -0.00168 1.16890 D13 3.13203 0.00018 0.00215 -0.00050 0.00165 3.13367 D14 1.26953 -0.00003 0.00166 -0.00034 0.00132 1.27086 D15 -0.96761 -0.00015 0.00209 -0.00066 0.00143 -0.96618 D16 1.97082 -0.00062 0.00010 -0.00216 -0.00206 1.96876 D17 -2.43139 -0.00032 0.00038 -0.00212 -0.00174 -2.43313 D18 -0.12916 -0.00016 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0.00002 -0.00295 -0.00278 -0.00573 1.23639 D37 -1.48088 -0.00005 0.00043 0.00009 0.00052 -1.48036 D38 2.86507 0.00003 0.00021 0.00040 0.00062 2.86569 D39 0.72614 -0.00000 0.00046 0.00012 0.00058 0.72672 D40 -1.30738 -0.00002 0.00024 -0.00047 -0.00023 -1.30760 D41 0.91216 -0.00002 0.00042 -0.00042 0.00000 0.91216 D42 2.94562 -0.00003 0.00021 -0.00054 -0.00032 2.94530 D43 1.11528 -0.00000 0.00002 0.00062 0.00063 1.11591 D44 3.13832 0.00004 0.00034 0.00069 0.00104 3.13936 D45 -1.03618 -0.00000 0.00001 0.00081 0.00082 -1.03536 D46 -2.26594 -0.00020 0.00145 0.00146 0.00291 -2.26303 D47 -0.14381 0.00003 0.00130 0.00146 0.00275 -0.14106 D48 1.94315 -0.00003 0.00129 0.00161 0.00290 1.94605 D49 1.87337 0.00001 -0.00030 -0.00125 -0.00155 1.87182 D50 -0.26334 -0.00007 -0.00067 -0.00171 -0.00238 -0.26572 D51 -2.32975 -0.00009 -0.00052 -0.00164 -0.00217 -2.33192 D52 -1.39695 0.00001 0.00004 0.00161 0.00165 -1.39530 D53 2.76644 0.00000 -0.00014 0.00177 0.00163 2.76807 D54 0.72644 0.00001 -0.00003 0.00176 0.00173 0.72817 D55 1.78496 -0.00001 -0.00301 0.00087 -0.00214 1.78282 D56 -0.33483 -0.00002 -0.00319 0.00103 -0.00216 -0.33699 D57 -2.37483 -0.00001 -0.00308 0.00102 -0.00206 -2.37689 D58 0.01095 -0.00001 -0.00125 -0.00042 -0.00167 0.00928 D59 -3.12549 -0.00002 -0.00096 -0.00017 -0.00113 -3.12662 D60 3.11224 0.00001 0.00180 0.00032 0.00212 3.11436 D61 -0.02420 0.00001 0.00209 0.00056 0.00265 -0.02155 D62 1.43913 0.00002 0.00340 0.00097 0.00437 1.44351 D63 -2.71039 0.00002 0.00332 0.00101 0.00433 -2.70606 D64 -0.66973 0.00002 0.00340 0.00109 0.00449 -0.66524 D65 -1.59664 0.00001 0.00096 0.00020 0.00117 -1.59548 D66 0.53702 0.00000 0.00088 0.00024 0.00112 0.53814 D67 2.57768 0.00001 0.00096 0.00032 0.00128 2.57896 D68 0.04729 -0.00002 -0.00137 -0.00026 -0.00162 0.04567 D69 -3.08530 -0.00002 -0.00094 -0.00068 -0.00162 -3.08692 D70 3.08290 -0.00000 0.00107 0.00051 0.00158 3.08448 D71 -0.04969 -0.00001 0.00150 0.00009 0.00159 -0.04811 D72 0.00139 0.00002 -0.00105 0.00181 0.00076 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-0.00396 0.00001 0.00009 0.00013 0.00022 -0.00374 D92 0.01182 -0.00000 0.00013 -0.00031 -0.00018 0.01164 D93 -3.14087 -0.00002 0.00012 -0.00032 -0.00020 -3.14106 D94 3.13321 0.00001 0.00042 -0.00056 -0.00015 3.13307 D95 -0.00949 0.00000 0.00016 -0.00027 -0.00012 -0.00961 D96 0.00263 0.00000 -0.00013 0.00027 0.00014 0.00276 D97 -3.13625 -0.00001 0.00002 -0.00014 -0.00012 -3.13637 D98 -3.13347 -0.00000 0.00003 -0.00031 -0.00028 -3.13375 D99 -0.00774 0.00001 0.00007 -0.00019 -0.00012 -0.00786 D100 0.00587 -0.00001 0.00002 -0.00004 -0.00002 0.00585 D101 -3.13843 0.00001 -0.00014 0.00037 0.00024 -3.13820 D102 -0.79544 -0.00003 -0.00063 -0.00143 -0.00206 -0.79750 D103 -2.98933 0.00004 -0.00068 -0.00132 -0.00200 -2.99133 D104 1.22063 0.00000 -0.00055 -0.00141 -0.00196 1.21867 D105 1.28408 -0.00004 -0.00064 -0.00152 -0.00216 1.28192 D106 -0.90981 0.00003 -0.00070 -0.00141 -0.00210 -0.91191 D107 -2.98304 -0.00001 -0.00057 -0.00150 -0.00207 -2.98511 D108 -2.85174 -0.00003 -0.00052 -0.00138 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-0.00001 -0.00074 0.00056 -0.00018 -3.07523 D127 1.10823 -0.00002 -0.00052 0.00043 -0.00008 1.10814 D128 -0.98199 -0.00002 -0.00086 0.00048 -0.00038 -0.98237 D129 0.98379 0.00003 -0.00039 -0.00005 -0.00044 0.98335 D130 3.06992 0.00003 -0.00040 -0.00007 -0.00047 3.06945 D131 -1.12762 0.00003 -0.00039 -0.00002 -0.00041 -1.12803 D132 -1.01125 -0.00002 -0.00044 -0.00004 -0.00048 -1.01173 D133 1.07489 -0.00002 -0.00045 -0.00007 -0.00051 1.07437 D134 -3.12265 -0.00002 -0.00044 -0.00001 -0.00045 -3.12311 D135 -3.13109 -0.00001 -0.00038 0.00003 -0.00036 -3.13145 D136 -1.04496 -0.00001 -0.00039 -0.00000 -0.00039 -1.04535 D137 1.04069 -0.00001 -0.00038 0.00006 -0.00033 1.04036 D138 -0.70076 0.00001 -0.00039 -0.00038 -0.00077 -0.70153 D139 2.43567 0.00001 -0.00068 -0.00063 -0.00130 2.43437 D140 1.52460 -0.00003 -0.00035 -0.00044 -0.00079 1.52381 D141 -1.62216 -0.00002 -0.00064 -0.00068 -0.00132 -1.62348 D142 -2.70160 0.00000 -0.00036 -0.00028 -0.00064 -2.70224 D143 0.43483 0.00001 -0.00065 -0.00052 -0.00117 0.43367 D144 3.08466 0.00000 -0.00004 0.00164 0.00160 3.08626 D145 0.97554 -0.00000 -0.00013 0.00149 0.00136 0.97690 D146 -1.10808 -0.00001 -0.00018 0.00143 0.00125 -1.10684 D147 -1.10836 0.00000 0.00010 0.00175 0.00185 -1.10651 D148 3.06570 -0.00000 0.00002 0.00160 0.00162 3.06732 D149 0.98208 -0.00000 -0.00004 0.00154 0.00150 0.98358 D150 0.98569 0.00001 0.00022 0.00180 0.00202 0.98771 D151 -1.12343 0.00001 0.00014 0.00164 0.00178 -1.12165 D152 3.07613 0.00000 0.00008 0.00159 0.00167 3.07780 D153 -2.99284 -0.00000 0.00002 0.00017 0.00019 -2.99265 D154 -0.92723 0.00000 0.00018 0.00004 0.00022 -0.92701 D155 1.12446 -0.00000 0.00020 0.00001 0.00021 1.12468 D156 -0.87887 -0.00000 0.00017 0.00002 0.00019 -0.87868 D157 1.18675 0.00000 0.00033 -0.00012 0.00021 1.18696 D158 -3.04475 -0.00000 0.00035 -0.00014 0.00021 -3.04454 D159 1.18456 -0.00000 0.00013 0.00002 0.00016 1.18472 D160 -3.03301 0.00001 0.00030 -0.00011 0.00018 -3.03282 D161 -0.98132 0.00000 0.00031 -0.00013 0.00018 -0.98114 D162 1.10275 -0.00032 -0.00053 0.00097 0.00044 1.10319 D163 -3.12226 -0.00033 -0.00056 0.00099 0.00044 -3.12182 D164 -0.96431 -0.00020 -0.00035 0.00128 0.00093 -0.96338 D165 -0.99671 -0.00005 -0.00005 0.00133 0.00128 -0.99543 D166 1.06146 -0.00006 -0.00007 0.00135 0.00128 1.06275 D167 -3.06377 0.00007 0.00013 0.00164 0.00177 -3.06200 D168 -3.11630 -0.00014 -0.00070 0.00095 0.00025 -3.11604 D169 -1.05812 -0.00015 -0.00072 0.00098 0.00026 -1.05787 D170 1.09983 -0.00002 -0.00052 0.00127 0.00075 1.10057 D171 0.63800 -0.00001 -0.00134 0.00042 -0.00093 0.63707 D172 -2.51254 -0.00001 -0.00177 0.00084 -0.00093 -2.51347 D173 -1.44462 -0.00002 -0.00144 0.00054 -0.00090 -1.44552 D174 1.68803 -0.00001 -0.00187 0.00096 -0.00091 1.68712 D175 2.78210 -0.00000 -0.00152 0.00062 -0.00090 2.78120 D176 -0.36844 0.00000 -0.00195 0.00104 -0.00091 -0.36935 D177 2.62623 0.00004 -0.00115 -0.00045 -0.00160 2.62463 D178 0.48631 0.00000 -0.00132 -0.00059 -0.00191 0.48439 D179 -1.46267 0.00005 -0.00122 -0.00061 -0.00183 -1.46450 D180 -1.58159 -0.00012 -0.00101 -0.00022 -0.00123 -1.58282 D181 2.56167 -0.00016 -0.00118 -0.00036 -0.00154 2.56013 D182 0.61270 -0.00011 -0.00108 -0.00038 -0.00146 0.61124 D183 0.53469 0.00001 -0.00095 -0.00059 -0.00154 0.53315 D184 -1.60523 -0.00003 -0.00112 -0.00073 -0.00185 -1.60709 D185 2.72897 0.00002 -0.00102 -0.00076 -0.00177 2.72720 D186 -1.44369 -0.00001 -0.00024 0.00131 0.00107 -1.44262 D187 0.55921 0.00002 -0.00019 0.00123 0.00104 0.56025 D188 2.67436 -0.00003 -0.00015 0.00130 0.00115 2.67551 D189 2.72422 0.00009 -0.00009 0.00144 0.00135 2.72557 D190 -1.55607 0.00012 -0.00004 0.00136 0.00132 -1.55475 D191 0.55909 0.00007 -0.00000 0.00143 0.00143 0.56051 D192 0.58511 -0.00003 -0.00031 0.00122 0.00091 0.58602 D193 2.58801 0.00000 -0.00027 0.00114 0.00088 2.58889 D194 -1.58002 -0.00005 -0.00023 0.00121 0.00098 -1.57904 D195 -0.75178 -0.00002 0.00071 -0.00063 0.00009 -0.75169 D196 -2.78228 -0.00003 0.00066 -0.00035 0.00031 -2.78197 D197 1.36262 -0.00000 0.00047 -0.00038 0.00009 1.36271 D198 1.41257 0.00000 0.00090 -0.00067 0.00024 1.41281 D199 -0.61793 -0.00001 0.00085 -0.00039 0.00046 -0.61747 D200 -2.75621 0.00002 0.00066 -0.00042 0.00024 -2.75597 D201 -2.91268 -0.00001 0.00099 -0.00071 0.00028 -2.91241 D202 1.34000 -0.00002 0.00093 -0.00043 0.00050 1.34050 D203 -0.79828 0.00001 0.00074 -0.00046 0.00028 -0.79800 D204 -0.00201 0.00001 -0.00003 0.00062 0.00059 -0.00142 D205 -3.13518 -0.00001 -0.00035 0.00038 0.00003 -3.13515 D206 3.14074 0.00001 0.00024 0.00032 0.00056 3.14130 D207 0.00757 -0.00000 -0.00008 0.00008 -0.00000 0.00757 D208 -0.00494 -0.00001 -0.00026 0.00008 -0.00018 -0.00512 D209 3.13009 0.00000 -0.00001 0.00026 0.00026 3.13035 D210 -3.13359 -0.00001 -0.00029 -0.00002 -0.00031 -3.13389 D211 0.00145 -0.00000 -0.00003 0.00016 0.00013 0.00158 Item Value Threshold Converged? Maximum Force 0.000621 0.002500 YES RMS Force 0.000090 0.001667 YES Maximum Displacement 0.031392 0.010000 NO RMS Displacement 0.004633 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H36N7O16P3S)] Deg. of freedom 246 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -12.082354 -1.808286 -1.993481 2 15 0 0.792771 4.259081 -0.592626 3 15 0 3.316288 3.169611 -0.841230 4 15 0 8.076699 -1.720501 0.004498 5 8 0 1.859841 3.110189 -0.060566 6 8 0 -0.481095 4.107463 0.317425 7 8 0 4.156794 2.004364 -0.163411 8 8 0 6.536469 -2.155953 0.137321 9 8 0 0.329856 3.712007 -2.025114 10 8 0 4.007832 4.474412 -0.254996 11 8 0 8.781528 -2.727315 1.041113 12 8 0 8.453528 -2.334694 -1.437026 13 8 0 -1.381862 0.681699 2.539269 14 8 0 4.508651 -3.691671 -0.798388 15 8 0 4.087687 -0.603916 0.986581 16 8 0 1.452298 5.590812 -0.573936 17 8 0 3.094724 3.064188 -2.308953 18 8 0 8.386967 -0.284436 0.192965 19 8 0 -3.491068 -0.645608 1.258673 20 8 0 -8.824555 -0.434742 1.289237 21 7 0 -4.892984 0.902665 2.126749 22 7 0 -8.223234 -1.225436 -0.756669 23 7 0 -2.279361 -3.095361 0.231225 24 7 0 2.178674 -1.912647 0.679274 25 7 0 0.065770 -1.261985 1.083981 26 7 0 -0.634048 -4.540403 -0.534655 27 7 0 1.726931 -4.074495 -0.386073 28 6 0 -2.129012 2.329904 0.830250 29 6 0 -2.480545 1.412382 2.058726 30 6 0 -10.533482 -0.883428 -1.598044 31 6 0 -0.814102 3.023043 1.237204 32 6 0 -9.503503 -1.866016 -1.026588 33 6 0 -6.099412 0.103564 1.934689 34 6 0 4.520353 0.836028 -0.939901 35 6 0 -6.622835 0.146749 0.491662 36 6 0 -1.921630 1.518029 -0.461199 37 6 0 -3.232969 3.383045 0.622927 38 6 0 3.646915 -1.916169 0.710945 39 6 0 5.087628 -0.190151 0.032239 40 6 0 4.267817 -2.332029 -0.647321 41 6 0 5.545985 -1.484995 -0.662663 42 6 0 -3.659919 0.462184 1.774577 43 6 0 -7.990952 -0.526951 0.394256 44 6 0 -0.978499 -3.372974 0.057305 45 6 0 1.363049 -2.924253 0.209852 46 6 0 0.058750 -2.499880 0.466310 47 6 0 1.338774 -0.953283 1.199831 48 6 0 0.659341 -4.814938 -0.717971 49 1 0 -12.819842 -0.730172 -2.333173 50 1 0 1.135328 3.531086 -2.565850 51 1 0 3.355680 5.218511 -0.293832 52 1 0 8.989212 -2.265522 1.870508 53 1 0 9.248161 -1.905463 -1.796074 54 1 0 -1.166092 -0.069907 1.937222 55 1 0 3.620720 -4.121208 -0.770094 56 1 0 -4.976142 1.807445 2.567813 57 1 0 -7.517950 -1.224697 -1.479693 58 1 0 -2.951338 -3.777120 -0.088572 59 1 0 -2.601194 -2.220026 0.639202 60 1 0 -2.767475 2.082116 2.882042 61 1 0 -10.741996 -0.112599 -0.852663 62 1 0 -10.144835 -0.412505 -2.506181 63 1 0 -0.911676 3.504563 2.214136 64 1 0 0.010367 2.314573 1.278424 65 1 0 -9.331480 -2.692487 -1.723867 66 1 0 -9.874272 -2.281500 -0.086144 67 1 0 -6.873759 0.471377 2.610103 68 1 0 -5.870150 -0.928332 2.215161 69 1 0 3.640982 0.456476 -1.467065 70 1 0 5.280591 1.121497 -1.673246 71 1 0 -6.744176 1.193525 0.181519 72 1 0 -5.891535 -0.311876 -0.182190 73 1 0 -3.394367 3.984279 1.527675 74 1 0 -1.187834 0.718771 -0.316507 75 1 0 -1.567014 2.167350 -1.266885 76 1 0 -2.856389 1.052775 -0.789079 77 1 0 -2.959304 4.069213 -0.182954 78 1 0 -4.182156 2.909713 0.350989 79 1 0 3.980018 -2.602261 1.498921 80 1 0 5.909753 0.265235 0.588601 81 1 0 3.614562 -1.935240 -1.444004 82 1 0 5.927973 -1.335175 -1.676640 83 1 0 1.729715 -0.048319 1.640313 84 1 0 0.875702 -5.764318 -1.202766 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0785052 0.0212635 0.0179337 808 basis functions, 1584 primitive gaussians, 808 cartesian basis functions 200 alpha electrons 200 beta electrons nuclear repulsion energy 7629.1852425870 Hartrees. NAtoms= 84 NActive= 84 NUniq= 84 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) (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) (A) (A) (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= 9.98D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -3831.30215238 A.U. after 9 cycles Convg = 0.7887D-08 -V/T = 2.0071 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000451923 RMS 0.000062873 Step number 111 out of a maximum of 457 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.38D+00 RLast= 3.02D-02 DXMaxT set to 1.91D-01 Eigenvalues --- 0.00044 0.00065 0.00179 0.00182 0.00213 Eigenvalues --- 0.00249 0.00264 0.00278 0.00301 0.00397 Eigenvalues --- 0.00445 0.00524 0.00623 0.00677 0.00750 Eigenvalues --- 0.00770 0.01046 0.01182 0.01270 0.01374 Eigenvalues --- 0.01598 0.01817 0.01849 0.01936 0.02126 Eigenvalues --- 0.02149 0.02172 0.02227 0.02333 0.02380 Eigenvalues --- 0.02484 0.02558 0.02682 0.02708 0.02830 Eigenvalues --- 0.02916 0.02962 0.03022 0.03243 0.03394 Eigenvalues --- 0.03548 0.03758 0.03907 0.04237 0.04357 Eigenvalues --- 0.04405 0.04503 0.04534 0.04644 0.04852 Eigenvalues --- 0.04983 0.05032 0.05161 0.05222 0.05258 Eigenvalues --- 0.05358 0.05370 0.05396 0.05458 0.05473 Eigenvalues --- 0.05485 0.05521 0.05562 0.05578 0.05638 Eigenvalues --- 0.05724 0.05771 0.05887 0.05958 0.06067 Eigenvalues --- 0.06081 0.06492 0.06760 0.06909 0.07467 Eigenvalues --- 0.07628 0.08497 0.09087 0.09131 0.09659 Eigenvalues --- 0.09777 0.09830 0.10064 0.10907 0.11789 Eigenvalues --- 0.12047 0.12247 0.12617 0.12873 0.12959 Eigenvalues --- 0.13240 0.13526 0.13602 0.13825 0.14028 Eigenvalues --- 0.14266 0.14420 0.15050 0.15119 0.15630 Eigenvalues --- 0.15725 0.15807 0.15906 0.15939 0.15968 Eigenvalues --- 0.15977 0.16004 0.16013 0.16031 0.16039 Eigenvalues --- 0.16047 0.16100 0.16143 0.16196 0.16240 Eigenvalues --- 0.16605 0.16647 0.16701 0.16946 0.17320 Eigenvalues --- 0.17480 0.17718 0.18282 0.18640 0.19306 Eigenvalues --- 0.20083 0.20397 0.20923 0.21033 0.21492 Eigenvalues --- 0.21705 0.21837 0.21973 0.22093 0.22275 Eigenvalues --- 0.22320 0.22642 0.22766 0.23536 0.23708 Eigenvalues --- 0.23884 0.24621 0.24772 0.24913 0.24981 Eigenvalues --- 0.25176 0.25382 0.25438 0.25712 0.25882 Eigenvalues --- 0.26018 0.26131 0.26364 0.26396 0.26799 Eigenvalues --- 0.27044 0.27311 0.27525 0.27685 0.28053 Eigenvalues --- 0.28381 0.28664 0.29660 0.30090 0.31493 Eigenvalues --- 0.33872 0.33952 0.34078 0.34144 0.34170 Eigenvalues --- 0.34210 0.34245 0.34284 0.34315 0.34338 Eigenvalues --- 0.34435 0.34440 0.34476 0.34505 0.34513 Eigenvalues --- 0.34575 0.34595 0.34633 0.34668 0.34697 Eigenvalues --- 0.34886 0.35167 0.35923 0.36346 0.36645 Eigenvalues --- 0.37716 0.38742 0.39911 0.40214 0.41520 Eigenvalues --- 0.41719 0.42955 0.43929 0.44149 0.44522 Eigenvalues --- 0.45639 0.47250 0.47681 0.48395 0.48542 Eigenvalues --- 0.49827 0.50399 0.51127 0.51649 0.52186 Eigenvalues --- 0.52398 0.53404 0.53532 0.54083 0.55810 Eigenvalues --- 0.56078 0.58200 0.60664 0.61095 0.61587 Eigenvalues --- 0.63349 0.63704 0.65236 0.68605 0.70152 Eigenvalues --- 0.70553 0.74672 0.76413 0.76749 0.77919 Eigenvalues --- 0.79794 0.84781 0.88317 0.91565 0.93556 Eigenvalues --- 0.94582 0.95704 0.98472 0.99380 1.00121 Eigenvalues --- 1.00393 1.01171 1.03925 1.13474 2.61460 Eigenvalues --- 12.417091000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.122 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.29966 0.00990 -0.23885 -0.44110 0.52143 DIIS coeff's: -0.10853 0.14198 -0.35581 0.10058 0.11588 DIIS coeff's: -0.04164 -0.01567 0.01216 Cosine: 0.726 > 0.500 Length: 1.183 GDIIS step was calculated using 13 of the last 59 vectors. Iteration 1 RMS(Cart)= 0.00130889 RMS(Int)= 0.00000226 Iteration 2 RMS(Cart)= 0.00000207 RMS(Int)= 0.00000166 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000166 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.48998 0.00000 0.00004 0.00001 0.00004 3.49002 R2 2.55051 -0.00000 0.00003 -0.00003 0.00000 2.55051 R3 3.12901 -0.00021 0.00020 0.00001 0.00021 3.12922 R4 2.97229 -0.00007 0.00000 -0.00004 -0.00004 2.97225 R5 3.02687 -0.00001 -0.00023 -0.00002 -0.00025 3.02662 R6 2.80854 0.00008 -0.00005 0.00006 0.00001 2.80855 R7 3.12474 -0.00006 -0.00042 -0.00010 -0.00052 3.12422 R8 3.00204 -0.00006 0.00009 0.00004 0.00013 3.00217 R9 3.00247 -0.00004 0.00017 -0.00001 0.00016 3.00263 R10 2.81209 0.00008 0.00006 0.00006 0.00012 2.81220 R11 3.03510 -0.00003 -0.00006 -0.00004 -0.00010 3.03500 R12 3.03831 -0.00002 -0.00011 -0.00001 -0.00012 3.03818 R13 3.04546 0.00001 -0.00009 0.00002 -0.00007 3.04539 R14 2.79914 0.00001 0.00002 0.00000 0.00002 2.79916 R15 2.75981 0.00002 0.00002 0.00002 0.00004 2.75985 R16 2.73855 0.00002 0.00016 0.00008 0.00024 2.73880 R17 2.71964 -0.00004 -0.00001 -0.00007 -0.00009 2.71956 R18 1.86491 0.00004 0.00002 0.00005 0.00007 1.86498 R19 1.87121 0.00020 -0.00003 0.00016 0.00013 1.87134 R20 1.83633 0.00001 0.00001 0.00001 0.00002 1.83635 R21 1.83663 0.00001 0.00001 0.00001 0.00003 1.83666 R22 2.65365 0.00006 0.00006 0.00006 0.00011 2.65377 R23 1.86493 -0.00001 -0.00002 0.00001 -0.00001 1.86491 R24 2.62492 -0.00001 0.00001 -0.00003 -0.00001 2.62490 R25 1.86473 0.00002 0.00006 -0.00000 0.00006 1.86479 R26 2.66730 -0.00014 -0.00003 -0.00005 -0.00008 2.66722 R27 2.72661 0.00001 0.00015 0.00013 0.00028 2.72690 R28 2.33124 -0.00002 -0.00003 -0.00001 -0.00004 2.33121 R29 2.31781 0.00000 0.00000 -0.00001 -0.00001 2.31780 R30 2.75856 0.00002 0.00002 0.00002 0.00003 2.75859 R31 2.56230 0.00003 0.00007 -0.00001 0.00005 2.56236 R32 1.90860 0.00001 -0.00000 0.00002 0.00001 1.90862 R33 2.75297 0.00000 -0.00002 0.00001 -0.00002 2.75295 R34 2.58172 0.00001 0.00001 0.00001 0.00002 2.58174 R35 1.90871 0.00000 0.00001 0.00000 0.00001 1.90872 R36 2.53502 0.00007 0.00001 0.00008 0.00009 2.53511 R37 1.90724 -0.00001 -0.00000 -0.00000 -0.00001 1.90723 R38 1.92366 -0.00003 -0.00004 -0.00001 -0.00005 1.92361 R39 2.77523 0.00005 0.00007 0.00003 0.00010 2.77533 R40 2.61093 0.00000 -0.00000 -0.00001 -0.00001 2.61092 R41 2.60261 0.00006 0.00000 0.00004 0.00004 2.60265 R42 2.61435 -0.00004 -0.00000 -0.00004 -0.00004 2.61431 R43 2.48501 -0.00006 0.00000 -0.00002 -0.00002 2.48500 R44 2.55774 -0.00004 -0.00003 -0.00005 -0.00009 2.55765 R45 2.52250 0.00004 0.00001 0.00005 0.00006 2.52256 R46 2.54278 0.00002 0.00002 0.00002 0.00004 2.54282 R47 2.53404 -0.00001 -0.00003 -0.00003 -0.00006 2.53398 R48 2.97269 0.00004 -0.00005 0.00008 0.00003 2.97272 R49 2.91229 0.00000 0.00004 -0.00008 -0.00004 2.91225 R50 2.90919 -0.00000 0.00000 -0.00002 -0.00002 2.90917 R51 2.90969 -0.00001 -0.00003 -0.00003 -0.00006 2.90964 R52 2.91198 -0.00002 -0.00006 -0.00006 -0.00012 2.91187 R53 2.07760 -0.00000 0.00002 -0.00001 0.00002 2.07762 R54 2.89868 0.00000 0.00000 0.00000 0.00001 2.89868 R55 2.06426 0.00000 0.00001 0.00001 0.00002 2.06428 R56 2.06796 -0.00000 -0.00001 -0.00000 -0.00001 2.06795 R57 2.06645 0.00000 -0.00001 0.00001 0.00000 2.06645 R58 2.05570 -0.00000 0.00000 -0.00002 -0.00002 2.05569 R59 2.06910 -0.00000 -0.00000 -0.00000 -0.00001 2.06909 R60 2.06537 -0.00000 0.00000 -0.00001 -0.00000 2.06537 R61 2.90192 -0.00002 -0.00002 -0.00004 -0.00006 2.90186 R62 2.06239 -0.00000 -0.00001 0.00000 -0.00001 2.06238 R63 2.06667 -0.00000 -0.00001 -0.00001 -0.00002 2.06665 R64 2.87828 -0.00005 -0.00001 -0.00002 -0.00003 2.87825 R65 2.06599 -0.00001 -0.00002 -0.00000 -0.00002 2.06597 R66 2.06772 0.00001 -0.00004 0.00003 -0.00001 2.06771 R67 2.88770 -0.00000 -0.00000 0.00002 0.00002 2.88772 R68 2.07582 0.00001 0.00000 0.00002 0.00002 2.07584 R69 2.06941 0.00001 0.00001 0.00001 0.00002 2.06944 R70 2.06854 -0.00001 0.00002 -0.00004 -0.00002 2.06852 R71 2.06707 0.00000 -0.00001 0.00003 0.00002 2.06709 R72 2.06814 0.00001 -0.00001 0.00001 0.00000 2.06814 R73 2.07535 0.00001 -0.00000 0.00002 0.00002 2.07537 R74 2.06591 -0.00000 -0.00001 0.00000 -0.00000 2.06591 R75 2.06918 -0.00000 0.00002 -0.00000 0.00002 2.06920 R76 2.92959 0.00003 -0.00005 -0.00004 -0.00009 2.92951 R77 2.07232 0.00001 0.00001 0.00001 0.00002 2.07234 R78 2.90895 -0.00001 -0.00001 -0.00004 -0.00005 2.90890 R79 2.06388 0.00000 -0.00005 0.00002 -0.00002 2.06385 R80 2.89777 0.00009 -0.00003 0.00003 -0.00001 2.89776 R81 2.08632 0.00000 0.00001 0.00001 0.00001 2.08633 R82 2.06708 0.00000 0.00002 0.00000 0.00002 2.06710 R83 2.67612 -0.00002 0.00002 -0.00000 0.00002 2.67614 R84 2.63687 0.00003 0.00001 -0.00002 -0.00001 2.63686 R85 2.04040 0.00001 -0.00002 0.00002 -0.00000 2.04040 R86 2.05552 -0.00000 0.00001 0.00000 0.00001 2.05552 A1 1.68316 0.00000 -0.00000 -0.00001 -0.00001 1.68316 A2 1.84329 -0.00021 -0.00020 0.00014 -0.00006 1.84323 A3 1.80970 0.00001 0.00009 -0.00009 -0.00000 1.80969 A4 1.90892 0.00008 -0.00011 -0.00009 -0.00019 1.90872 A5 1.82395 -0.00007 0.00007 -0.00019 -0.00012 1.82384 A6 2.02473 0.00016 0.00014 0.00006 0.00020 2.02493 A7 2.03258 -0.00001 -0.00001 0.00015 0.00014 2.03272 A8 1.81133 -0.00037 0.00004 0.00003 0.00007 1.81140 A9 1.81181 0.00024 -0.00003 -0.00004 -0.00007 1.81174 A10 1.90918 -0.00006 0.00008 0.00013 0.00021 1.90939 A11 1.78714 0.00014 0.00018 -0.00003 0.00016 1.78730 A12 2.03493 0.00002 -0.00013 -0.00013 -0.00026 2.03467 A13 2.07934 0.00001 -0.00012 0.00004 -0.00008 2.07925 A14 1.76940 0.00000 0.00014 -0.00003 0.00011 1.76951 A15 1.76693 0.00000 0.00006 0.00007 0.00014 1.76707 A16 2.04115 -0.00001 -0.00012 -0.00005 -0.00017 2.04098 A17 1.80858 -0.00001 -0.00026 -0.00002 -0.00027 1.80831 A18 2.01889 0.00001 0.00013 0.00003 0.00016 2.01905 A19 2.02008 0.00000 0.00004 -0.00000 0.00003 2.02011 A20 1.97250 0.00022 -0.00023 0.00001 -0.00022 1.97228 A21 2.24037 -0.00045 -0.00014 -0.00014 -0.00028 2.24008 A22 2.08917 0.00006 -0.00012 -0.00004 -0.00016 2.08901 A23 2.08017 0.00003 0.00010 0.00004 0.00014 2.08031 A24 1.89311 -0.00002 0.00006 -0.00016 -0.00010 1.89301 A25 1.89230 -0.00001 -0.00024 -0.00001 -0.00025 1.89205 A26 1.92453 0.00000 0.00020 0.00001 0.00021 1.92474 A27 1.93190 -0.00001 0.00000 -0.00003 -0.00003 1.93186 A28 1.93755 -0.00006 -0.00017 -0.00010 -0.00027 1.93728 A29 1.84102 0.00001 -0.00001 0.00007 0.00006 1.84108 A30 1.93249 0.00003 0.00002 -0.00005 -0.00001 1.93248 A31 2.14072 -0.00001 0.00003 -0.00002 0.00001 2.14073 A32 2.07123 0.00001 0.00000 0.00003 0.00003 2.07126 A33 2.07068 0.00000 -0.00000 0.00002 0.00002 2.07069 A34 2.12977 -0.00000 0.00005 0.00003 0.00008 2.12985 A35 2.07298 -0.00000 0.00003 -0.00000 0.00002 2.07301 A36 2.07596 0.00000 0.00007 0.00001 0.00008 2.07604 A37 2.05418 0.00001 0.00000 0.00003 0.00004 2.05422 A38 2.13708 -0.00004 -0.00010 -0.00012 -0.00021 2.13687 A39 2.09134 0.00003 0.00006 0.00009 0.00016 2.09150 A40 2.20901 0.00025 0.00005 0.00005 0.00011 2.20912 A41 2.21833 -0.00022 -0.00007 -0.00004 -0.00011 2.21821 A42 1.85296 -0.00003 -0.00002 -0.00001 -0.00003 1.85293 A43 1.82792 -0.00002 -0.00002 0.00003 0.00001 1.82793 A44 2.07606 -0.00001 -0.00001 -0.00003 -0.00004 2.07602 A45 1.94586 0.00001 0.00006 -0.00000 0.00006 1.94592 A46 1.82015 0.00000 0.00001 0.00001 0.00002 1.82018 A47 1.95803 -0.00003 -0.00004 0.00004 0.00000 1.95803 A48 1.92183 0.00003 0.00004 -0.00000 0.00004 1.92186 A49 1.92173 0.00001 0.00001 -0.00003 -0.00003 1.92171 A50 1.91736 -0.00001 -0.00009 0.00004 -0.00005 1.91731 A51 1.92233 -0.00000 0.00007 -0.00005 0.00002 1.92234 A52 1.97784 0.00001 -0.00004 -0.00003 -0.00006 1.97777 A53 1.91884 -0.00002 -0.00009 0.00001 -0.00007 1.91876 A54 1.83890 0.00000 0.00004 -0.00001 0.00003 1.83893 A55 1.96783 -0.00001 0.00014 -0.00007 0.00006 1.96790 A56 1.86276 0.00000 0.00003 0.00005 0.00008 1.86283 A57 1.89018 0.00002 -0.00009 0.00006 -0.00003 1.89015 A58 1.89877 -0.00001 -0.00011 0.00001 -0.00010 1.89867 A59 1.91707 0.00000 0.00006 0.00002 0.00009 1.91716 A60 1.91311 -0.00000 -0.00006 -0.00004 -0.00010 1.91301 A61 1.90285 0.00000 0.00006 0.00003 0.00009 1.90295 A62 1.92448 0.00000 0.00001 -0.00001 0.00000 1.92448 A63 1.90751 -0.00000 0.00003 -0.00001 0.00002 1.90753 A64 1.94143 0.00006 -0.00006 0.00001 -0.00005 1.94138 A65 1.82971 0.00001 0.00005 0.00002 0.00007 1.82979 A66 1.91202 -0.00005 -0.00004 0.00001 -0.00003 1.91199 A67 1.93674 0.00002 -0.00005 -0.00002 -0.00007 1.93667 A68 1.94308 -0.00004 0.00003 -0.00004 -0.00001 1.94307 A69 1.89711 0.00001 0.00007 0.00002 0.00009 1.89720 A70 1.95784 0.00001 -0.00001 -0.00002 -0.00003 1.95781 A71 1.88791 -0.00000 0.00008 0.00006 0.00014 1.88805 A72 1.88164 -0.00000 -0.00008 -0.00007 -0.00016 1.88148 A73 1.93025 -0.00000 -0.00007 -0.00003 -0.00010 1.93015 A74 1.91377 -0.00000 0.00002 0.00003 0.00005 1.91382 A75 1.89054 0.00000 0.00007 0.00004 0.00011 1.89065 A76 1.97136 -0.00000 0.00000 0.00006 0.00006 1.97142 A77 1.89702 0.00000 -0.00001 0.00001 0.00001 1.89703 A78 1.88548 -0.00001 -0.00003 -0.00008 -0.00011 1.88537 A79 1.90734 0.00001 0.00004 0.00005 0.00009 1.90743 A80 1.91663 0.00001 0.00002 -0.00002 0.00000 1.91664 A81 1.88391 -0.00000 -0.00003 -0.00002 -0.00006 1.88385 A82 1.86985 -0.00020 -0.00034 0.00003 -0.00030 1.86955 A83 1.91396 -0.00006 0.00002 -0.00012 -0.00010 1.91386 A84 1.89978 0.00016 0.00001 -0.00009 -0.00009 1.89970 A85 1.95350 0.00002 0.00002 0.00019 0.00021 1.95371 A86 1.92279 0.00010 0.00010 0.00009 0.00018 1.92298 A87 1.90314 -0.00003 0.00019 -0.00011 0.00008 1.90322 A88 1.93122 0.00001 0.00003 0.00005 0.00008 1.93129 A89 1.90685 0.00000 0.00003 0.00008 0.00011 1.90696 A90 1.91647 0.00000 0.00001 0.00002 0.00002 1.91650 A91 1.87887 -0.00000 0.00009 -0.00000 0.00008 1.87896 A92 1.95414 -0.00001 -0.00009 -0.00006 -0.00015 1.95399 A93 1.87457 -0.00001 -0.00006 -0.00008 -0.00014 1.87443 A94 1.94388 -0.00000 -0.00006 0.00002 -0.00003 1.94384 A95 1.92678 0.00000 0.00006 -0.00005 0.00001 1.92679 A96 1.93956 -0.00000 0.00001 -0.00001 -0.00000 1.93956 A97 1.88964 0.00001 -0.00003 0.00008 0.00005 1.88969 A98 1.87734 0.00001 -0.00002 0.00007 0.00005 1.87739 A99 1.88450 -0.00001 0.00005 -0.00012 -0.00007 1.88443 A100 1.94861 0.00000 -0.00004 0.00003 -0.00001 1.94860 A101 1.92738 0.00000 0.00003 -0.00002 0.00001 1.92739 A102 1.93831 -0.00000 0.00004 -0.00001 0.00003 1.93834 A103 1.87597 -0.00000 0.00003 -0.00004 -0.00001 1.87596 A104 1.89005 0.00000 -0.00002 -0.00001 -0.00002 1.89003 A105 1.88099 0.00000 -0.00005 0.00004 -0.00000 1.88099 A106 1.89039 -0.00020 -0.00003 -0.00007 -0.00010 1.89029 A107 1.87069 -0.00001 -0.00003 0.00004 0.00002 1.87071 A108 1.92462 0.00005 0.00000 0.00013 0.00013 1.92474 A109 1.96293 0.00021 0.00002 -0.00001 0.00001 1.96294 A110 1.89724 -0.00001 0.00004 -0.00009 -0.00006 1.89719 A111 1.91779 -0.00004 -0.00000 0.00001 0.00001 1.91779 A112 1.93612 -0.00011 -0.00025 -0.00004 -0.00029 1.93582 A113 1.83767 0.00002 -0.00002 0.00001 0.00000 1.83768 A114 1.88001 -0.00002 0.00003 -0.00011 -0.00008 1.87993 A115 1.97088 0.00008 0.00026 0.00016 0.00041 1.97129 A116 1.90136 0.00002 -0.00003 -0.00005 -0.00008 1.90128 A117 1.93537 0.00001 -0.00000 0.00002 0.00002 1.93539 A118 2.01230 0.00000 0.00010 -0.00006 0.00003 2.01233 A119 1.97695 0.00002 -0.00007 0.00002 -0.00005 1.97690 A120 1.95617 0.00001 0.00004 0.00006 0.00010 1.95626 A121 1.76647 0.00001 0.00003 -0.00005 -0.00001 1.76647 A122 1.87428 -0.00001 -0.00003 -0.00002 -0.00006 1.87423 A123 1.86237 -0.00003 -0.00008 0.00004 -0.00004 1.86233 A124 1.92427 0.00003 0.00007 0.00000 0.00007 1.92434 A125 1.88660 0.00003 -0.00001 -0.00004 -0.00004 1.88655 A126 1.91643 -0.00001 -0.00006 0.00002 -0.00004 1.91639 A127 1.78435 -0.00007 0.00008 0.00003 0.00012 1.78446 A128 1.99022 0.00001 0.00004 -0.00005 -0.00002 1.99020 A129 1.95629 0.00000 -0.00012 0.00004 -0.00009 1.95620 A130 2.12329 0.00003 -0.00002 0.00008 0.00007 2.12335 A131 2.12478 -0.00002 -0.00002 -0.00003 -0.00006 2.12473 A132 2.03510 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0.00001 0.00001 0.00002 2.01963 D1 3.04388 0.00000 0.00283 0.00192 0.00475 3.04863 D2 0.96232 0.00000 0.00278 0.00186 0.00465 0.96697 D3 -1.13375 0.00000 0.00274 0.00189 0.00463 -1.12911 D4 -3.08014 -0.00028 -0.00039 -0.00039 -0.00078 -3.08092 D5 1.28988 -0.00013 -0.00043 -0.00020 -0.00063 1.28925 D6 -0.88952 -0.00017 -0.00041 -0.00028 -0.00069 -0.89022 D7 -0.21559 0.00005 -0.00034 0.00134 0.00100 -0.21459 D8 1.68737 -0.00004 -0.00029 0.00122 0.00093 1.68830 D9 -2.33274 0.00000 -0.00014 0.00131 0.00116 -2.33157 D10 -0.92846 -0.00012 0.00002 -0.00043 -0.00041 -0.92887 D11 -2.85589 0.00013 0.00018 -0.00048 -0.00031 -2.85620 D12 1.16890 -0.00002 -0.00006 -0.00051 -0.00058 1.16832 D13 3.13367 0.00012 0.00077 0.00057 0.00134 3.13501 D14 1.27086 0.00002 0.00056 0.00061 0.00117 1.27202 D15 -0.96618 -0.00011 0.00068 0.00051 0.00119 -0.96499 D16 1.96876 -0.00039 0.00060 0.00004 0.00064 1.96939 D17 -2.43313 -0.00021 0.00064 -0.00001 0.00063 -2.43250 D18 -0.13146 -0.00006 0.00054 -0.00007 0.00047 -0.13099 D19 -0.84720 -0.00013 0.00003 -0.00032 -0.00029 -0.84749 D20 -2.72813 0.00015 -0.00007 -0.00033 -0.00040 -2.72853 D21 1.28030 -0.00001 0.00003 -0.00016 -0.00013 1.28016 D22 -3.12985 0.00001 -0.00108 0.00003 -0.00105 -3.13090 D23 -1.27009 -0.00000 -0.00129 0.00002 -0.00127 -1.27136 D24 0.94142 0.00000 -0.00127 0.00005 -0.00123 0.94019 D25 -1.78431 0.00000 0.00251 0.00014 0.00264 -1.78167 D26 2.67197 0.00000 0.00247 0.00007 0.00254 2.67451 D27 0.44214 0.00000 0.00254 0.00007 0.00261 0.44474 D28 2.80311 -0.00002 -0.00048 -0.00037 -0.00086 2.80226 D29 -1.65129 -0.00002 -0.00039 -0.00039 -0.00078 -1.65206 D30 0.57780 -0.00002 -0.00041 -0.00036 -0.00076 0.57704 D31 -2.08080 0.00006 -0.00020 -0.00115 -0.00135 -2.08215 D32 2.10792 -0.00000 -0.00014 -0.00115 -0.00129 2.10663 D33 0.07489 0.00001 -0.00023 -0.00119 -0.00142 0.07347 D34 -2.96794 0.00013 0.00010 -0.00032 -0.00022 -2.96817 D35 -0.84429 0.00001 -0.00007 -0.00014 -0.00021 -0.84449 D36 1.23639 0.00003 0.00018 -0.00040 -0.00023 1.23616 D37 -1.48036 -0.00004 0.00042 -0.00038 0.00004 -1.48032 D38 2.86569 0.00001 0.00029 -0.00040 -0.00011 2.86558 D39 0.72672 -0.00001 0.00047 -0.00043 0.00004 0.72677 D40 -1.30760 -0.00001 -0.00089 -0.00066 -0.00156 -1.30916 D41 0.91216 -0.00003 -0.00081 -0.00077 -0.00158 0.91058 D42 2.94530 -0.00002 -0.00093 -0.00070 -0.00163 2.94367 D43 1.11591 -0.00001 0.00027 -0.00042 -0.00015 1.11577 D44 3.13936 0.00002 0.00033 -0.00050 -0.00017 3.13919 D45 -1.03536 -0.00001 0.00021 -0.00039 -0.00018 -1.03554 D46 -2.26303 -0.00012 -0.00036 -0.00031 -0.00067 -2.26370 D47 -0.14106 0.00001 -0.00037 -0.00034 -0.00071 -0.14177 D48 1.94605 -0.00002 -0.00039 -0.00022 -0.00062 1.94543 D49 1.87182 0.00001 0.00062 0.00048 0.00110 1.87291 D50 -0.26572 -0.00004 0.00046 0.00030 0.00076 -0.26496 D51 -2.33192 -0.00005 0.00046 0.00032 0.00078 -2.33114 D52 -1.39530 0.00000 0.00022 0.00018 0.00040 -1.39490 D53 2.76807 -0.00000 0.00017 0.00008 0.00025 2.76832 D54 0.72817 0.00000 0.00023 0.00014 0.00037 0.72854 D55 1.78282 -0.00001 -0.00092 -0.00066 -0.00159 1.78123 D56 -0.33699 -0.00001 -0.00097 -0.00077 -0.00174 -0.33874 D57 -2.37689 -0.00001 -0.00092 -0.00070 -0.00162 -2.37851 D58 0.00928 -0.00000 -0.00047 -0.00029 -0.00075 0.00853 D59 -3.12662 -0.00001 -0.00047 -0.00018 -0.00065 -3.12727 D60 3.11436 0.00001 0.00068 0.00056 0.00124 3.11560 D61 -0.02155 0.00000 0.00067 0.00067 0.00134 -0.02021 D62 1.44351 0.00001 0.00193 0.00112 0.00305 1.44655 D63 -2.70606 0.00001 0.00189 0.00110 0.00299 -2.70307 D64 -0.66524 0.00001 0.00197 0.00114 0.00311 -0.66214 D65 -1.59548 0.00001 0.00026 0.00065 0.00091 -1.59457 D66 0.53814 0.00001 0.00022 0.00063 0.00086 0.53900 D67 2.57896 0.00001 0.00030 0.00067 0.00097 2.57993 D68 0.04567 -0.00001 -0.00101 -0.00014 -0.00114 0.04452 D69 -3.08692 -0.00000 -0.00073 -0.00015 -0.00089 -3.08781 D70 3.08448 -0.00001 0.00066 0.00033 0.00099 3.08547 D71 -0.04811 -0.00000 0.00093 0.00032 0.00125 -0.04686 D72 0.00215 0.00001 -0.00006 0.00040 0.00034 0.00249 D73 -3.13830 0.00001 0.00002 0.00031 0.00033 -3.13797 D74 -3.10243 0.00001 0.00059 0.00009 0.00067 -3.10175 D75 0.04030 0.00001 0.00067 -0.00000 0.00067 0.04097 D76 2.92223 0.00003 -0.00022 0.00047 0.00025 2.92248 D77 0.85806 0.00004 -0.00017 0.00047 0.00029 0.85835 D78 -1.26961 -0.00003 -0.00021 0.00052 0.00032 -1.26929 D79 -0.31253 0.00003 -0.00078 0.00052 -0.00026 -0.31278 D80 -2.37669 0.00004 -0.00074 0.00052 -0.00022 -2.37692 D81 1.77882 -0.00003 -0.00077 0.00058 -0.00020 1.77863 D82 -0.07888 -0.00000 -0.00029 0.00001 -0.00028 -0.07916 D83 3.07581 -0.00000 -0.00034 0.00014 -0.00020 3.07561 D84 3.14004 0.00001 0.00018 -0.00003 0.00015 3.14019 D85 0.01155 0.00001 0.00013 0.00009 0.00023 0.01177 D86 -3.07883 -0.00003 0.00037 -0.00022 0.00016 -3.07867 D87 0.07331 -0.00001 0.00038 -0.00002 0.00036 0.07367 D88 -0.01511 -0.00001 -0.00009 -0.00017 -0.00026 -0.01537 D89 3.13703 0.00001 -0.00009 0.00003 -0.00006 3.13697 D90 -3.13781 -0.00000 -0.00014 0.00006 -0.00008 -3.13789 D91 -0.00374 -0.00000 0.00008 -0.00010 -0.00003 -0.00376 D92 0.01164 0.00001 0.00001 0.00017 0.00018 0.01182 D93 -3.14106 -0.00001 0.00001 -0.00004 -0.00004 -3.14110 D94 3.13307 -0.00000 0.00019 -0.00030 -0.00010 3.13296 D95 -0.00961 -0.00000 0.00011 -0.00021 -0.00010 -0.00971 D96 0.00276 -0.00000 -0.00016 0.00018 0.00002 0.00279 D97 -3.13637 0.00000 0.00012 -0.00020 -0.00008 -3.13645 D98 -3.13375 0.00000 -0.00008 0.00012 0.00003 -3.13372 D99 -0.00786 0.00000 -0.00002 -0.00003 -0.00005 -0.00791 D100 0.00585 0.00000 0.00011 -0.00006 0.00005 0.00591 D101 -3.13820 -0.00000 -0.00018 0.00033 0.00015 -3.13805 D102 -0.79750 -0.00002 0.00029 -0.00059 -0.00030 -0.79780 D103 -2.99133 0.00001 0.00033 -0.00052 -0.00020 -2.99152 D104 1.21867 -0.00000 0.00034 -0.00058 -0.00025 1.21842 D105 1.28192 -0.00002 0.00028 -0.00060 -0.00031 1.28160 D106 -0.91191 0.00001 0.00032 -0.00053 -0.00021 -0.91213 D107 -2.98511 -0.00000 0.00033 -0.00059 -0.00026 -2.98537 D108 -2.85365 -0.00002 0.00037 -0.00064 -0.00026 -2.85392 D109 1.23571 0.00001 0.00041 -0.00057 -0.00016 1.23554 D110 -0.83749 -0.00001 0.00042 -0.00063 -0.00021 -0.83770 D111 -2.94860 -0.00008 -0.00001 -0.00054 -0.00055 -2.94915 D112 -0.91878 -0.00002 -0.00001 -0.00052 -0.00053 -0.91931 D113 1.19672 -0.00003 0.00007 -0.00053 -0.00047 1.19626 D114 1.23070 -0.00005 0.00003 -0.00058 -0.00055 1.23015 D115 -3.02267 0.00001 0.00002 -0.00056 -0.00053 -3.02320 D116 -0.90716 0.00000 0.00010 -0.00057 -0.00047 -0.90763 D117 -0.88937 -0.00005 -0.00000 -0.00052 -0.00052 -0.88990 D118 1.14044 0.00001 -0.00001 -0.00050 -0.00050 1.13994 D119 -3.02724 0.00000 0.00008 -0.00052 -0.00044 -3.02768 D120 -0.92790 0.00001 0.00020 -0.00019 0.00001 -0.92789 D121 -3.02770 0.00000 0.00025 -0.00028 -0.00003 -3.02774 D122 1.16496 0.00001 0.00014 -0.00009 0.00005 1.16501 D123 1.09084 0.00000 0.00020 -0.00017 0.00002 1.09086 D124 -1.00897 -0.00001 0.00024 -0.00026 -0.00002 -1.00899 D125 -3.09948 0.00000 0.00014 -0.00008 0.00006 -3.09943 D126 -3.07523 -0.00001 0.00013 -0.00018 -0.00005 -3.07528 D127 1.10814 -0.00001 0.00017 -0.00027 -0.00009 1.10805 D128 -0.98237 -0.00000 0.00007 -0.00008 -0.00001 -0.98239 D129 0.98335 0.00001 0.00014 -0.00023 -0.00009 0.98326 D130 3.06945 0.00001 0.00017 -0.00027 -0.00010 3.06935 D131 -1.12803 0.00001 0.00016 -0.00023 -0.00008 -1.12810 D132 -1.01173 -0.00000 0.00015 -0.00026 -0.00011 -1.01184 D133 1.07437 -0.00000 0.00018 -0.00030 -0.00012 1.07425 D134 -3.12311 -0.00000 0.00017 -0.00027 -0.00009 -3.12320 D135 -3.13145 -0.00001 0.00016 -0.00022 -0.00005 -3.13150 D136 -1.04535 -0.00001 0.00019 -0.00025 -0.00006 -1.04541 D137 1.04036 -0.00001 0.00018 -0.00022 -0.00004 1.04032 D138 -0.70153 -0.00000 -0.00003 -0.00014 -0.00017 -0.70171 D139 2.43437 0.00001 -0.00003 -0.00025 -0.00028 2.43409 D140 1.52381 -0.00001 -0.00005 -0.00022 -0.00027 1.52354 D141 -1.62348 -0.00000 -0.00005 -0.00033 -0.00037 -1.62385 D142 -2.70224 -0.00000 0.00001 -0.00017 -0.00016 -2.70239 D143 0.43367 0.00000 0.00001 -0.00027 -0.00026 0.43341 D144 3.08626 -0.00000 0.00019 0.00020 0.00038 3.08664 D145 0.97690 -0.00000 0.00014 0.00016 0.00030 0.97720 D146 -1.10684 -0.00000 0.00009 0.00011 0.00020 -1.10664 D147 -1.10651 -0.00000 0.00023 0.00025 0.00049 -1.10602 D148 3.06732 -0.00000 0.00019 0.00021 0.00040 3.06772 D149 0.98358 -0.00000 0.00013 0.00017 0.00030 0.98388 D150 0.98771 0.00000 0.00032 0.00025 0.00057 0.98828 D151 -1.12165 0.00000 0.00027 0.00021 0.00048 -1.12116 D152 3.07780 -0.00000 0.00022 0.00017 0.00038 3.07819 D153 -2.99265 -0.00001 0.00022 0.00013 0.00035 -2.99230 D154 -0.92701 0.00000 0.00036 0.00021 0.00056 -0.92644 D155 1.12468 -0.00000 0.00031 0.00016 0.00047 1.12515 D156 -0.87868 -0.00000 0.00024 0.00022 0.00046 -0.87822 D157 1.18696 0.00000 0.00038 0.00029 0.00068 1.18764 D158 -3.04454 -0.00000 0.00034 0.00025 0.00059 -3.04396 D159 1.18472 0.00000 0.00023 0.00021 0.00044 1.18517 D160 -3.03282 0.00001 0.00038 0.00028 0.00066 -3.03216 D161 -0.98114 0.00000 0.00033 0.00024 0.00057 -0.98057 D162 1.10319 -0.00021 -0.00063 -0.00013 -0.00076 1.10243 D163 -3.12182 -0.00021 -0.00065 -0.00004 -0.00069 -3.12250 D164 -0.96338 -0.00013 -0.00050 0.00006 -0.00044 -0.96382 D165 -0.99543 -0.00003 -0.00045 -0.00012 -0.00057 -0.99600 D166 1.06275 -0.00003 -0.00047 -0.00003 -0.00050 1.06225 D167 -3.06200 0.00005 -0.00032 0.00007 -0.00025 -3.06225 D168 -3.11604 -0.00008 -0.00077 -0.00017 -0.00094 -3.11698 D169 -1.05787 -0.00008 -0.00079 -0.00007 -0.00087 -1.05873 D170 1.10057 0.00000 -0.00064 0.00002 -0.00062 1.09996 D171 0.63707 -0.00000 -0.00148 -0.00043 -0.00190 0.63517 D172 -2.51347 -0.00001 -0.00175 -0.00041 -0.00216 -2.51563 D173 -1.44552 -0.00001 -0.00159 -0.00055 -0.00214 -1.44766 D174 1.68712 -0.00002 -0.00186 -0.00053 -0.00239 1.68473 D175 2.78120 0.00000 -0.00151 -0.00041 -0.00193 2.77927 D176 -0.36935 -0.00000 -0.00179 -0.00039 -0.00218 -0.37153 D177 2.62463 0.00003 0.00012 0.00018 0.00031 2.62494 D178 0.48439 0.00001 0.00013 0.00022 0.00035 0.48475 D179 -1.46450 0.00004 0.00022 0.00020 0.00042 -1.46408 D180 -1.58282 -0.00009 0.00008 0.00012 0.00020 -1.58262 D181 2.56013 -0.00012 0.00009 0.00015 0.00024 2.56038 D182 0.61124 -0.00009 0.00018 0.00014 0.00031 0.61155 D183 0.53315 0.00000 0.00014 -0.00000 0.00014 0.53328 D184 -1.60709 -0.00003 0.00015 0.00003 0.00018 -1.60691 D185 2.72720 0.00001 0.00023 0.00002 0.00025 2.72745 D186 -1.44262 -0.00000 -0.00042 -0.00012 -0.00055 -1.44316 D187 0.56025 0.00001 -0.00036 -0.00015 -0.00051 0.55974 D188 2.67551 -0.00002 -0.00043 -0.00011 -0.00054 2.67497 D189 2.72557 0.00007 -0.00025 -0.00017 -0.00042 2.72515 D190 -1.55475 0.00009 -0.00019 -0.00020 -0.00038 -1.55513 D191 0.56051 0.00006 -0.00026 -0.00016 -0.00042 0.56009 D192 0.58602 -0.00001 -0.00040 -0.00023 -0.00063 0.58539 D193 2.58889 0.00000 -0.00034 -0.00026 -0.00059 2.58829 D194 -1.57904 -0.00003 -0.00041 -0.00022 -0.00063 -1.57967 D195 -0.75169 -0.00000 0.00012 0.00005 0.00018 -0.75151 D196 -2.78197 -0.00002 0.00001 0.00005 0.00006 -2.78191 D197 1.36271 0.00000 -0.00003 0.00008 0.00005 1.36276 D198 1.41281 0.00001 0.00022 -0.00003 0.00019 1.41300 D199 -0.61747 -0.00000 0.00011 -0.00004 0.00007 -0.61740 D200 -2.75597 0.00002 0.00008 -0.00001 0.00006 -2.75591 D201 -2.91241 -0.00000 0.00018 -0.00007 0.00011 -2.91230 D202 1.34050 -0.00002 0.00006 -0.00007 -0.00001 1.34049 D203 -0.79800 0.00000 0.00003 -0.00005 -0.00002 -0.79802 D204 -0.00142 0.00001 0.00010 0.00005 0.00016 -0.00127 D205 -3.13515 0.00001 -0.00012 0.00022 0.00010 -3.13506 D206 3.14130 0.00000 0.00019 -0.00004 0.00015 3.14145 D207 0.00757 0.00001 -0.00004 0.00013 0.00009 0.00766 D208 -0.00512 -0.00000 -0.00013 0.00000 -0.00013 -0.00525 D209 3.13035 -0.00001 0.00005 -0.00013 -0.00009 3.13027 D210 -3.13389 -0.00000 -0.00019 0.00012 -0.00006 -3.13395 D211 0.00158 -0.00001 -0.00001 -0.00001 -0.00002 0.00156 Item Value Threshold Converged? Maximum Force 0.000452 0.002500 YES RMS Force 0.000063 0.001667 YES Maximum Displacement 0.009551 0.010000 YES RMS Displacement 0.001309 0.006667 YES Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,30) 1.8468 -DE/DX = 0.0 ! ! R2 R(1,49) 1.3497 -DE/DX = 0.0 ! ! R3 R(2,5) 1.6558 -DE/DX = -0.0002 ! ! R4 R(2,6) 1.5729 -DE/DX = -0.0001 ! ! R5 R(2,9) 1.6017 -DE/DX = 0.0 ! ! R6 R(2,16) 1.4862 -DE/DX = 0.0001 ! ! R7 R(3,5) 1.6535 -DE/DX = -0.0001 ! ! R8 R(3,7) 1.5886 -DE/DX = -0.0001 ! ! R9 R(3,10) 1.5888 -DE/DX = 0.0 ! ! R10 R(3,17) 1.4881 -DE/DX = 0.0001 ! ! R11 R(4,8) 1.6061 -DE/DX = 0.0 ! ! R12 R(4,11) 1.6078 -DE/DX = 0.0 ! ! R13 R(4,12) 1.6116 -DE/DX = 0.0 ! ! R14 R(4,18) 1.4812 -DE/DX = 0.0 ! ! R15 R(6,31) 1.4604 -DE/DX = 0.0 ! ! R16 R(7,34) 1.4492 -DE/DX = 0.0 ! ! R17 R(8,41) 1.4392 -DE/DX = 0.0 ! ! R18 R(9,50) 0.9869 -DE/DX = 0.0 ! ! R19 R(10,51) 0.9902 -DE/DX = 0.0002 ! ! R20 R(11,52) 0.9717 -DE/DX = 0.0 ! ! R21 R(12,53) 0.9719 -DE/DX = 0.0 ! ! R22 R(13,29) 1.4043 -DE/DX = 0.0001 ! ! R23 R(13,54) 0.9869 -DE/DX = 0.0 ! ! R24 R(14,40) 1.389 -DE/DX = 0.0 ! ! R25 R(14,55) 0.9868 -DE/DX = 0.0 ! ! R26 R(15,38) 1.4115 -DE/DX = -0.0001 ! ! R27 R(15,39) 1.4429 -DE/DX = 0.0 ! ! R28 R(19,42) 1.2336 -DE/DX = 0.0 ! ! R29 R(20,43) 1.2265 -DE/DX = 0.0 ! ! R30 R(21,33) 1.4598 -DE/DX = 0.0 ! ! R31 R(21,42) 1.3559 -DE/DX = 0.0 ! ! R32 R(21,56) 1.01 -DE/DX = 0.0 ! ! R33 R(22,32) 1.4568 -DE/DX = 0.0 ! ! R34 R(22,43) 1.3662 -DE/DX = 0.0 ! ! R35 R(22,57) 1.01 -DE/DX = 0.0 ! ! R36 R(23,44) 1.3415 -DE/DX = 0.0001 ! ! R37 R(23,58) 1.0093 -DE/DX = 0.0 ! ! R38 R(23,59) 1.018 -DE/DX = 0.0 ! ! R39 R(24,38) 1.4686 -DE/DX = 0.0 ! ! R40 R(24,45) 1.3816 -DE/DX = 0.0 ! ! R41 R(24,47) 1.3772 -DE/DX = 0.0001 ! ! R42 R(25,46) 1.3835 -DE/DX = 0.0 ! ! R43 R(25,47) 1.315 -DE/DX = -0.0001 ! ! R44 R(26,44) 1.3535 -DE/DX = 0.0 ! ! R45 R(26,48) 1.3349 -DE/DX = 0.0 ! ! R46 R(27,45) 1.3456 -DE/DX = 0.0 ! ! R47 R(27,48) 1.341 -DE/DX = 0.0 ! ! R48 R(28,29) 1.5731 -DE/DX = 0.0 ! ! R49 R(28,31) 1.5411 -DE/DX = 0.0 ! ! R50 R(28,36) 1.5395 -DE/DX = 0.0 ! ! R51 R(28,37) 1.5397 -DE/DX = 0.0 ! ! R52 R(29,42) 1.541 -DE/DX = 0.0 ! ! R53 R(29,60) 1.0994 -DE/DX = 0.0 ! ! R54 R(30,32) 1.5339 -DE/DX = 0.0 ! ! R55 R(30,61) 1.0924 -DE/DX = 0.0 ! ! R56 R(30,62) 1.0943 -DE/DX = 0.0 ! ! R57 R(31,63) 1.0935 -DE/DX = 0.0 ! ! R58 R(31,64) 1.0878 -DE/DX = 0.0 ! ! R59 R(32,65) 1.0949 -DE/DX = 0.0 ! ! R60 R(32,66) 1.0929 -DE/DX = 0.0 ! ! R61 R(33,35) 1.5356 -DE/DX = 0.0 ! ! R62 R(33,67) 1.0914 -DE/DX = 0.0 ! ! R63 R(33,68) 1.0936 -DE/DX = 0.0 ! ! R64 R(34,39) 1.5231 -DE/DX = 0.0 ! ! R65 R(34,69) 1.0933 -DE/DX = 0.0 ! ! R66 R(34,70) 1.0942 -DE/DX = 0.0 ! ! R67 R(35,43) 1.5281 -DE/DX = 0.0 ! ! R68 R(35,71) 1.0985 -DE/DX = 0.0 ! ! R69 R(35,72) 1.0951 -DE/DX = 0.0 ! ! R70 R(36,74) 1.0946 -DE/DX = 0.0 ! ! R71 R(36,75) 1.0938 -DE/DX = 0.0 ! ! R72 R(36,76) 1.0944 -DE/DX = 0.0 ! ! R73 R(37,73) 1.0982 -DE/DX = 0.0 ! ! R74 R(37,77) 1.0932 -DE/DX = 0.0 ! ! R75 R(37,78) 1.095 -DE/DX = 0.0 ! ! R76 R(38,40) 1.5503 -DE/DX = 0.0 ! ! R77 R(38,79) 1.0966 -DE/DX = 0.0 ! ! R78 R(39,41) 1.5394 -DE/DX = 0.0 ! ! R79 R(39,80) 1.0922 -DE/DX = 0.0 ! ! R80 R(40,41) 1.5334 -DE/DX = 0.0001 ! ! R81 R(40,81) 1.104 -DE/DX = 0.0 ! ! R82 R(41,82) 1.0939 -DE/DX = 0.0 ! ! R83 R(44,46) 1.4161 -DE/DX = 0.0 ! ! R84 R(45,46) 1.3954 -DE/DX = 0.0 ! ! R85 R(47,83) 1.0797 -DE/DX = 0.0 ! ! R86 R(48,84) 1.0877 -DE/DX = 0.0 ! ! A1 A(30,1,49) 96.4382 -DE/DX = 0.0 ! ! A2 A(5,2,6) 105.6125 -DE/DX = -0.0002 ! ! A3 A(5,2,9) 103.6882 -DE/DX = 0.0 ! ! A4 A(5,2,16) 109.3729 -DE/DX = 0.0001 ! ! A5 A(6,2,9) 104.5049 -DE/DX = -0.0001 ! ! A6 A(6,2,16) 116.0084 -DE/DX = 0.0002 ! ! A7 A(9,2,16) 116.458 -DE/DX = 0.0 ! ! A8 A(5,3,7) 103.7814 -DE/DX = -0.0004 ! ! A9 A(5,3,10) 103.809 -DE/DX = 0.0002 ! ! A10 A(5,3,17) 109.388 -DE/DX = -0.0001 ! ! A11 A(7,3,10) 102.3955 -DE/DX = 0.0001 ! ! A12 A(7,3,17) 116.5927 -DE/DX = 0.0 ! ! A13 A(10,3,17) 119.1373 -DE/DX = 0.0 ! ! A14 A(8,4,11) 101.3792 -DE/DX = 0.0 ! ! A15 A(8,4,12) 101.2377 -DE/DX = 0.0 ! ! A16 A(8,4,18) 116.9496 -DE/DX = 0.0 ! ! A17 A(11,4,12) 103.6238 -DE/DX = 0.0 ! ! A18 A(11,4,18) 115.6738 -DE/DX = 0.0 ! ! A19 A(12,4,18) 115.7419 -DE/DX = 0.0 ! ! A20 A(2,5,3) 113.016 -DE/DX = 0.0002 ! ! A21 A(2,6,31) 128.3635 -DE/DX = -0.0005 ! ! A22 A(3,7,34) 119.7005 -DE/DX = 0.0001 ! ! A23 A(4,8,41) 119.1852 -DE/DX = 0.0 ! ! A24 A(2,9,50) 108.4672 -DE/DX = 0.0 ! ! A25 A(3,10,51) 108.4208 -DE/DX = 0.0 ! ! A26 A(4,11,52) 110.2673 -DE/DX = 0.0 ! ! A27 A(4,12,53) 110.6897 -DE/DX = 0.0 ! ! A28 A(29,13,54) 111.0134 -DE/DX = -0.0001 ! ! A29 A(40,14,55) 105.4827 -DE/DX = 0.0 ! ! A30 A(38,15,39) 110.7236 -DE/DX = 0.0 ! ! A31 A(33,21,42) 122.6543 -DE/DX = 0.0 ! ! A32 A(33,21,56) 118.6725 -DE/DX = 0.0 ! ! A33 A(42,21,56) 118.641 -DE/DX = 0.0 ! ! A34 A(32,22,43) 122.0269 -DE/DX = 0.0 ! ! A35 A(32,22,57) 118.7732 -DE/DX = 0.0 ! ! A36 A(43,22,57) 118.9436 -DE/DX = 0.0 ! ! A37 A(44,23,58) 117.6958 -DE/DX = 0.0 ! ! A38 A(44,23,59) 122.4455 -DE/DX = 0.0 ! ! A39 A(58,23,59) 119.8249 -DE/DX = 0.0 ! ! A40 A(38,24,45) 126.5669 -DE/DX = 0.0003 ! ! A41 A(38,24,47) 127.1007 -DE/DX = -0.0002 ! ! A42 A(45,24,47) 106.1666 -DE/DX = 0.0 ! ! A43 A(46,25,47) 104.732 -DE/DX = 0.0 ! ! A44 A(44,26,48) 118.9496 -DE/DX = 0.0 ! ! A45 A(45,27,48) 111.4896 -DE/DX = 0.0 ! ! A46 A(29,28,31) 104.2871 -DE/DX = 0.0 ! ! A47 A(29,28,36) 112.1867 -DE/DX = 0.0 ! ! A48 A(29,28,37) 110.1126 -DE/DX = 0.0 ! ! A49 A(31,28,36) 110.1072 -DE/DX = 0.0 ! ! A50 A(31,28,37) 109.8565 -DE/DX = 0.0 ! ! A51 A(36,28,37) 110.1412 -DE/DX = 0.0 ! ! A52 A(13,29,28) 113.3217 -DE/DX = 0.0 ! ! A53 A(13,29,42) 109.9413 -DE/DX = 0.0 ! ! A54 A(13,29,60) 105.3611 -DE/DX = 0.0 ! ! A55 A(28,29,42) 112.7485 -DE/DX = 0.0 ! ! A56 A(28,29,60) 106.7281 -DE/DX = 0.0 ! ! A57 A(42,29,60) 108.2991 -DE/DX = 0.0 ! ! A58 A(1,30,32) 108.7913 -DE/DX = 0.0 ! ! A59 A(1,30,61) 109.8402 -DE/DX = 0.0 ! ! A60 A(1,30,62) 109.6133 -DE/DX = 0.0 ! ! A61 A(32,30,61) 109.0254 -DE/DX = 0.0 ! ! A62 A(32,30,62) 110.2645 -DE/DX = 0.0 ! ! A63 A(61,30,62) 109.2925 -DE/DX = 0.0 ! ! A64 A(6,31,28) 111.2359 -DE/DX = 0.0001 ! ! A65 A(6,31,63) 104.8348 -DE/DX = 0.0 ! ! A66 A(6,31,64) 109.5504 -DE/DX = 0.0 ! ! A67 A(28,31,63) 110.9669 -DE/DX = 0.0 ! ! A68 A(28,31,64) 111.3303 -DE/DX = 0.0 ! ! A69 A(63,31,64) 108.6965 -DE/DX = 0.0 ! ! A70 A(22,32,30) 112.1762 -DE/DX = 0.0 ! ! A71 A(22,32,65) 108.1695 -DE/DX = 0.0 ! ! A72 A(22,32,66) 107.8098 -DE/DX = 0.0 ! ! A73 A(30,32,65) 110.5954 -DE/DX = 0.0 ! ! A74 A(30,32,66) 109.6511 -DE/DX = 0.0 ! ! A75 A(65,32,66) 108.32 -DE/DX = 0.0 ! ! A76 A(21,33,35) 112.9507 -DE/DX = 0.0 ! ! A77 A(21,33,67) 108.6913 -DE/DX = 0.0 ! ! A78 A(21,33,68) 108.0303 -DE/DX = 0.0 ! ! A79 A(35,33,67) 109.2827 -DE/DX = 0.0 ! ! A80 A(35,33,68) 109.8149 -DE/DX = 0.0 ! ! A81 A(67,33,68) 107.9399 -DE/DX = 0.0 ! ! A82 A(7,34,39) 107.1346 -DE/DX = -0.0002 ! ! A83 A(7,34,69) 109.6616 -DE/DX = -0.0001 ! ! A84 A(7,34,70) 108.8494 -DE/DX = 0.0002 ! ! A85 A(39,34,69) 111.9273 -DE/DX = 0.0 ! ! A86 A(39,34,70) 110.1679 -DE/DX = 0.0001 ! ! A87 A(69,34,70) 109.0419 -DE/DX = 0.0 ! ! A88 A(33,35,43) 110.6505 -DE/DX = 0.0 ! ! A89 A(33,35,71) 109.2544 -DE/DX = 0.0 ! ! A90 A(33,35,72) 109.8059 -DE/DX = 0.0 ! ! A91 A(43,35,71) 107.6516 -DE/DX = 0.0 ! ! A92 A(43,35,72) 111.9639 -DE/DX = 0.0 ! ! A93 A(71,35,72) 107.405 -DE/DX = 0.0 ! ! A94 A(28,36,74) 111.3759 -DE/DX = 0.0 ! ! A95 A(28,36,75) 110.3963 -DE/DX = 0.0 ! ! A96 A(28,36,76) 111.1287 -DE/DX = 0.0 ! ! A97 A(74,36,75) 108.2685 -DE/DX = 0.0 ! ! A98 A(74,36,76) 107.5636 -DE/DX = 0.0 ! ! A99 A(75,36,76) 107.9738 -DE/DX = 0.0 ! ! A100 A(28,37,73) 111.6471 -DE/DX = 0.0 ! ! A101 A(28,37,77) 110.4306 -DE/DX = 0.0 ! ! A102 A(28,37,78) 111.0568 -DE/DX = 0.0 ! ! A103 A(73,37,77) 107.4854 -DE/DX = 0.0 ! ! A104 A(73,37,78) 108.2919 -DE/DX = 0.0 ! ! A105 A(77,37,78) 107.7729 -DE/DX = 0.0 ! ! A106 A(15,38,24) 108.3116 -DE/DX = -0.0002 ! ! A107 A(15,38,40) 107.1826 -DE/DX = 0.0 ! ! A108 A(15,38,79) 110.2725 -DE/DX = 0.0001 ! ! A109 A(24,38,40) 112.4679 -DE/DX = 0.0002 ! ! A110 A(24,38,79) 108.7039 -DE/DX = 0.0 ! ! A111 A(40,38,79) 109.8811 -DE/DX = 0.0 ! ! A112 A(15,39,34) 110.9313 -DE/DX = -0.0001 ! ! A113 A(15,39,41) 105.291 -DE/DX = 0.0 ! ! A114 A(15,39,80) 107.7166 -DE/DX = 0.0 ! ! A115 A(34,39,41) 112.923 -DE/DX = 0.0001 ! ! A116 A(34,39,80) 108.9398 -DE/DX = 0.0 ! ! A117 A(41,39,80) 110.8888 -DE/DX = 0.0 ! ! A118 A(14,40,38) 115.2962 -DE/DX = 0.0 ! ! A119 A(14,40,41) 113.2709 -DE/DX = 0.0 ! ! A120 A(14,40,81) 112.08 -DE/DX = 0.0 ! ! A121 A(38,40,41) 101.2115 -DE/DX = 0.0 ! ! A122 A(38,40,81) 107.3884 -DE/DX = 0.0 ! ! A123 A(41,40,81) 106.7058 -DE/DX = 0.0 ! ! A124 A(8,41,39) 110.2523 -DE/DX = 0.0 ! ! A125 A(8,41,40) 108.0941 -DE/DX = 0.0 ! ! A126 A(8,41,82) 109.8031 -DE/DX = 0.0 ! ! A127 A(39,41,40) 102.2355 -DE/DX = -0.0001 ! ! A128 A(39,41,82) 114.0312 -DE/DX = 0.0 ! ! A129 A(40,41,82) 112.0869 -DE/DX = 0.0 ! ! A130 A(19,42,21) 121.6554 -DE/DX = 0.0 ! ! A131 A(19,42,29) 121.7412 -DE/DX = 0.0 ! ! A132 A(21,42,29) 116.6026 -DE/DX = 0.0 ! ! A133 A(20,43,22) 122.52 -DE/DX = 0.0 ! ! A134 A(20,43,35) 121.9263 -DE/DX = 0.0 ! ! A135 A(22,43,35) 115.5517 -DE/DX = 0.0 ! ! A136 A(23,44,26) 118.815 -DE/DX = 0.0 ! ! A137 A(23,44,46) 123.0409 -DE/DX = -0.0001 ! ! A138 A(26,44,46) 118.144 -DE/DX = 0.0 ! ! A139 A(24,45,27) 128.0764 -DE/DX = 0.0001 ! ! A140 A(24,45,46) 105.4668 -DE/DX = 0.0 ! ! A141 A(27,45,46) 126.4522 -DE/DX = 0.0 ! ! A142 A(25,46,44) 133.1826 -DE/DX = -0.0001 ! ! A143 A(25,46,45) 110.4533 -DE/DX = 0.0 ! ! A144 A(44,46,45) 116.3629 -DE/DX = 0.0 ! ! A145 A(24,47,25) 113.1748 -DE/DX = 0.0 ! ! A146 A(24,47,83) 121.1461 -DE/DX = 0.0 ! ! A147 A(25,47,83) 125.676 -DE/DX = 0.0 ! ! A148 A(26,48,27) 128.5983 -DE/DX = 0.0 ! ! A149 A(26,48,84) 115.6865 -DE/DX = 0.0 ! ! A150 A(27,48,84) 115.715 -DE/DX = 0.0 ! ! D1 D(49,1,30,32) 174.4013 -DE/DX = 0.0 ! ! D2 D(49,1,30,61) 55.1369 -DE/DX = 0.0 ! ! D3 D(49,1,30,62) -64.9589 -DE/DX = 0.0 ! ! D4 D(6,2,5,3) -176.4789 -DE/DX = -0.0003 ! ! D5 D(9,2,5,3) 73.9048 -DE/DX = -0.0001 ! ! D6 D(16,2,5,3) -50.966 -DE/DX = -0.0002 ! ! D7 D(5,2,6,31) -12.3523 -DE/DX = 0.0 ! ! D8 D(9,2,6,31) 96.6791 -DE/DX = 0.0 ! ! D9 D(16,2,6,31) -133.6561 -DE/DX = 0.0 ! ! D10 D(5,2,9,50) -53.1967 -DE/DX = -0.0001 ! ! D11 D(6,2,9,50) -163.6306 -DE/DX = 0.0001 ! ! D12 D(16,2,9,50) 66.973 -DE/DX = 0.0 ! ! D13 D(7,3,5,2) 179.5461 -DE/DX = 0.0001 ! ! D14 D(10,3,5,2) 72.8146 -DE/DX = 0.0 ! ! D15 D(17,3,5,2) -55.3583 -DE/DX = -0.0001 ! ! D16 D(5,3,7,34) 112.8014 -DE/DX = -0.0004 ! ! D17 D(10,3,7,34) -139.4083 -DE/DX = -0.0002 ! ! D18 D(17,3,7,34) -7.5319 -DE/DX = -0.0001 ! ! D19 D(5,3,10,51) -48.5408 -DE/DX = -0.0001 ! ! D20 D(7,3,10,51) -156.3101 -DE/DX = 0.0002 ! ! D21 D(17,3,10,51) 73.3555 -DE/DX = 0.0 ! ! D22 D(11,4,8,41) -179.327 -DE/DX = 0.0 ! ! D23 D(12,4,8,41) -72.771 -DE/DX = 0.0 ! ! D24 D(18,4,8,41) 53.9393 -DE/DX = 0.0 ! ! D25 D(8,4,11,52) -102.2336 -DE/DX = 0.0 ! ! D26 D(12,4,11,52) 153.0924 -DE/DX = 0.0 ! ! D27 D(18,4,11,52) 25.3327 -DE/DX = 0.0 ! ! D28 D(8,4,12,53) 160.6066 -DE/DX = 0.0 ! ! D29 D(11,4,12,53) -94.6117 -DE/DX = 0.0 ! ! D30 D(18,4,12,53) 33.1057 -DE/DX = 0.0 ! ! D31 D(2,6,31,28) -119.2212 -DE/DX = 0.0001 ! ! D32 D(2,6,31,63) 120.775 -DE/DX = 0.0 ! ! D33 D(2,6,31,64) 4.2908 -DE/DX = 0.0 ! ! D34 D(3,7,34,39) -170.0506 -DE/DX = 0.0001 ! ! D35 D(3,7,34,69) -48.374 -DE/DX = 0.0 ! ! D36 D(3,7,34,70) 70.8398 -DE/DX = 0.0 ! ! D37 D(4,8,41,39) -84.8182 -DE/DX = 0.0 ! ! D38 D(4,8,41,40) 164.192 -DE/DX = 0.0 ! ! D39 D(4,8,41,82) 41.6382 -DE/DX = 0.0 ! ! D40 D(54,13,29,28) -74.9202 -DE/DX = 0.0 ! ! D41 D(54,13,29,42) 52.2629 -DE/DX = 0.0 ! ! D42 D(54,13,29,60) 168.7533 -DE/DX = 0.0 ! ! D43 D(55,14,40,38) 63.937 -DE/DX = 0.0 ! ! D44 D(55,14,40,41) 179.8721 -DE/DX = 0.0 ! ! D45 D(55,14,40,81) -59.3217 -DE/DX = 0.0 ! ! D46 D(39,15,38,24) -129.6621 -DE/DX = -0.0001 ! ! D47 D(39,15,38,40) -8.082 -DE/DX = 0.0 ! ! D48 D(39,15,38,79) 111.5004 -DE/DX = 0.0 ! ! D49 D(38,15,39,34) 107.2472 -DE/DX = 0.0 ! ! D50 D(38,15,39,41) -15.2249 -DE/DX = 0.0 ! ! D51 D(38,15,39,80) -133.6093 -DE/DX = -0.0001 ! ! D52 D(42,21,33,35) -79.9451 -DE/DX = 0.0 ! ! D53 D(42,21,33,67) 158.5988 -DE/DX = 0.0 ! ! D54 D(42,21,33,68) 41.7213 -DE/DX = 0.0 ! ! D55 D(56,21,33,35) 102.1478 -DE/DX = 0.0 ! ! D56 D(56,21,33,67) -19.3083 -DE/DX = 0.0 ! ! D57 D(56,21,33,68) -136.1859 -DE/DX = 0.0 ! ! D58 D(33,21,42,19) 0.5319 -DE/DX = 0.0 ! ! D59 D(33,21,42,29) -179.1423 -DE/DX = 0.0 ! ! D60 D(56,21,42,19) 178.4397 -DE/DX = 0.0 ! ! D61 D(56,21,42,29) -1.2345 -DE/DX = 0.0 ! ! D62 D(43,22,32,30) 82.7068 -DE/DX = 0.0 ! ! D63 D(43,22,32,65) -155.0459 -DE/DX = 0.0 ! ! D64 D(43,22,32,66) -38.1157 -DE/DX = 0.0 ! ! D65 D(57,22,32,30) -91.4141 -DE/DX = 0.0 ! ! D66 D(57,22,32,65) 30.8333 -DE/DX = 0.0 ! ! D67 D(57,22,32,66) 147.7635 -DE/DX = 0.0 ! ! D68 D(32,22,43,20) 2.6164 -DE/DX = 0.0 ! ! D69 D(32,22,43,35) -176.8674 -DE/DX = 0.0 ! ! D70 D(57,22,43,20) 176.7276 -DE/DX = 0.0 ! ! D71 D(57,22,43,35) -2.7563 -DE/DX = 0.0 ! ! D72 D(58,23,44,26) 0.1233 -DE/DX = 0.0 ! ! D73 D(58,23,44,46) -179.8115 -DE/DX = 0.0 ! ! D74 D(59,23,44,26) -177.7561 -DE/DX = 0.0 ! ! D75 D(59,23,44,46) 2.3091 -DE/DX = 0.0 ! ! D76 D(45,24,38,15) 167.4315 -DE/DX = 0.0 ! ! D77 D(45,24,38,40) 49.1633 -DE/DX = 0.0 ! ! D78 D(45,24,38,79) -72.7431 -DE/DX = 0.0 ! ! D79 D(47,24,38,15) -17.9064 -DE/DX = 0.0 ! ! D80 D(47,24,38,40) -136.1746 -DE/DX = 0.0 ! ! D81 D(47,24,38,79) 101.9191 -DE/DX = 0.0 ! ! D82 D(38,24,45,27) -4.5197 -DE/DX = 0.0 ! ! D83 D(38,24,45,46) 176.2309 -DE/DX = 0.0 ! ! D84 D(47,24,45,27) 179.9109 -DE/DX = 0.0 ! ! D85 D(47,24,45,46) 0.6616 -DE/DX = 0.0 ! ! D86 D(38,24,47,25) -176.4037 -DE/DX = 0.0 ! ! D87 D(38,24,47,83) 4.2003 -DE/DX = 0.0 ! ! D88 D(45,24,47,25) -0.8655 -DE/DX = 0.0 ! ! D89 D(45,24,47,83) 179.7386 -DE/DX = 0.0 ! ! D90 D(47,25,46,44) -179.7834 -DE/DX = 0.0 ! ! D91 D(47,25,46,45) -0.2141 -DE/DX = 0.0 ! ! D92 D(46,25,47,24) 0.6668 -DE/DX = 0.0 ! ! D93 D(46,25,47,83) -179.9696 -DE/DX = 0.0 ! ! D94 D(48,26,44,23) 179.5114 -DE/DX = 0.0 ! ! D95 D(48,26,44,46) -0.5505 -DE/DX = 0.0 ! ! D96 D(44,26,48,27) 0.1584 -DE/DX = 0.0 ! ! D97 D(44,26,48,84) -179.7007 -DE/DX = 0.0 ! ! D98 D(48,27,45,24) -179.5506 -DE/DX = 0.0 ! ! D99 D(48,27,45,46) -0.4501 -DE/DX = 0.0 ! ! D100 D(45,27,48,26) 0.3354 -DE/DX = 0.0 ! ! D101 D(45,27,48,84) -179.8055 -DE/DX = 0.0 ! ! D102 D(31,28,29,13) -45.6933 -DE/DX = 0.0 ! ! D103 D(31,28,29,42) -171.3904 -DE/DX = 0.0 ! ! D104 D(31,28,29,60) 69.8244 -DE/DX = 0.0 ! ! D105 D(36,28,29,13) 73.4484 -DE/DX = 0.0 ! ! D106 D(36,28,29,42) -52.2487 -DE/DX = 0.0 ! ! D107 D(36,28,29,60) -171.034 -DE/DX = 0.0 ! ! D108 D(37,28,29,13) -163.5022 -DE/DX = 0.0 ! ! D109 D(37,28,29,42) 70.8007 -DE/DX = 0.0 ! ! D110 D(37,28,29,60) -47.9845 -DE/DX = 0.0 ! ! D111 D(29,28,31,6) -168.9423 -DE/DX = -0.0001 ! ! D112 D(29,28,31,63) -52.6422 -DE/DX = 0.0 ! ! D113 D(29,28,31,64) 68.5672 -DE/DX = 0.0 ! ! D114 D(36,28,31,6) 70.5139 -DE/DX = -0.0001 ! ! D115 D(36,28,31,63) -173.186 -DE/DX = 0.0 ! ! D116 D(36,28,31,64) -51.9766 -DE/DX = 0.0 ! ! D117 D(37,28,31,6) -50.9574 -DE/DX = -0.0001 ! ! D118 D(37,28,31,63) 65.3427 -DE/DX = 0.0 ! ! D119 D(37,28,31,64) -173.4479 -DE/DX = 0.0 ! ! D120 D(29,28,36,74) -53.1646 -DE/DX = 0.0 ! ! D121 D(29,28,36,75) -173.4747 -DE/DX = 0.0 ! ! D122 D(29,28,36,76) 66.7474 -DE/DX = 0.0 ! ! D123 D(31,28,36,74) 62.5006 -DE/DX = 0.0 ! ! D124 D(31,28,36,75) -57.8095 -DE/DX = 0.0 ! ! D125 D(31,28,36,76) -177.5874 -DE/DX = 0.0 ! ! D126 D(37,28,36,74) -176.1979 -DE/DX = 0.0 ! ! D127 D(37,28,36,75) 63.492 -DE/DX = 0.0 ! ! D128 D(37,28,36,76) -56.2859 -DE/DX = 0.0 ! ! D129 D(29,28,37,73) 56.3419 -DE/DX = 0.0 ! ! D130 D(29,28,37,77) 175.8666 -DE/DX = 0.0 ! ! D131 D(29,28,37,78) -64.6312 -DE/DX = 0.0 ! ! D132 D(31,28,37,73) -57.9678 -DE/DX = 0.0 ! ! D133 D(31,28,37,77) 61.5569 -DE/DX = 0.0 ! ! D134 D(31,28,37,78) -178.9408 -DE/DX = 0.0 ! ! D135 D(36,28,37,73) -179.4187 -DE/DX = 0.0 ! ! D136 D(36,28,37,77) -59.894 -DE/DX = 0.0 ! ! D137 D(36,28,37,78) 59.6083 -DE/DX = 0.0 ! ! D138 D(13,29,42,19) -40.1948 -DE/DX = 0.0 ! ! D139 D(13,29,42,21) 139.4791 -DE/DX = 0.0 ! ! D140 D(28,29,42,19) 87.3078 -DE/DX = 0.0 ! ! D141 D(28,29,42,21) -93.0183 -DE/DX = 0.0 ! ! D142 D(60,29,42,19) -154.8267 -DE/DX = 0.0 ! ! D143 D(60,29,42,21) 24.8472 -DE/DX = 0.0 ! ! D144 D(1,30,32,22) 176.8295 -DE/DX = 0.0 ! ! D145 D(1,30,32,65) 55.9722 -DE/DX = 0.0 ! ! D146 D(1,30,32,66) -63.417 -DE/DX = 0.0 ! ! D147 D(61,30,32,22) -63.3984 -DE/DX = 0.0 ! ! D148 D(61,30,32,65) 175.7443 -DE/DX = 0.0 ! ! D149 D(61,30,32,66) 56.3551 -DE/DX = 0.0 ! ! D150 D(62,30,32,22) 56.5917 -DE/DX = 0.0 ! ! D151 D(62,30,32,65) -64.2656 -DE/DX = 0.0 ! ! D152 D(62,30,32,66) 176.3452 -DE/DX = 0.0 ! ! D153 D(21,33,35,43) -171.466 -DE/DX = 0.0 ! ! D154 D(21,33,35,71) -53.1136 -DE/DX = 0.0 ! ! D155 D(21,33,35,72) 64.4392 -DE/DX = 0.0 ! ! D156 D(67,33,35,43) -50.3447 -DE/DX = 0.0 ! ! D157 D(67,33,35,71) 68.0078 -DE/DX = 0.0 ! ! D158 D(67,33,35,72) -174.4395 -DE/DX = 0.0 ! ! D159 D(68,33,35,43) 67.8795 -DE/DX = 0.0 ! ! D160 D(68,33,35,71) -173.7681 -DE/DX = 0.0 ! ! D161 D(68,33,35,72) -56.2154 -DE/DX = 0.0 ! ! D162 D(7,34,39,15) 63.2081 -DE/DX = -0.0002 ! ! D163 D(7,34,39,41) -178.867 -DE/DX = -0.0002 ! ! D164 D(7,34,39,80) -55.1975 -DE/DX = -0.0001 ! ! D165 D(69,34,39,15) -57.034 -DE/DX = 0.0 ! ! D166 D(69,34,39,41) 60.8909 -DE/DX = 0.0 ! ! D167 D(69,34,39,80) -175.4397 -DE/DX = 0.0001 ! ! D168 D(70,34,39,15) -178.5361 -DE/DX = -0.0001 ! ! D169 D(70,34,39,41) -60.6112 -DE/DX = -0.0001 ! ! D170 D(70,34,39,80) 63.0582 -DE/DX = 0.0 ! ! D171 D(33,35,43,20) 36.5014 -DE/DX = 0.0 ! ! D172 D(33,35,43,22) -144.0114 -DE/DX = 0.0 ! ! D173 D(71,35,43,20) -82.8224 -DE/DX = 0.0 ! ! D174 D(71,35,43,22) 96.6648 -DE/DX = 0.0 ! ! D175 D(72,35,43,20) 159.3508 -DE/DX = 0.0 ! ! D176 D(72,35,43,22) -21.162 -DE/DX = 0.0 ! ! D177 D(15,38,40,14) 150.3803 -DE/DX = 0.0 ! ! D178 D(15,38,40,41) 27.7538 -DE/DX = 0.0 ! ! D179 D(15,38,40,81) -83.9098 -DE/DX = 0.0 ! ! D180 D(24,38,40,14) -90.6887 -DE/DX = -0.0001 ! ! D181 D(24,38,40,41) 146.6848 -DE/DX = -0.0001 ! ! D182 D(24,38,40,81) 35.0212 -DE/DX = -0.0001 ! ! D183 D(79,38,40,14) 30.5471 -DE/DX = 0.0 ! ! D184 D(79,38,40,41) -92.0794 -DE/DX = 0.0 ! ! D185 D(79,38,40,81) 156.257 -DE/DX = 0.0 ! ! D186 D(15,39,41,8) -82.6558 -DE/DX = 0.0 ! ! D187 D(15,39,41,40) 32.0999 -DE/DX = 0.0 ! ! D188 D(15,39,41,82) 153.2953 -DE/DX = 0.0 ! ! D189 D(34,39,41,8) 156.1639 -DE/DX = 0.0001 ! ! D190 D(34,39,41,40) -89.0803 -DE/DX = 0.0001 ! ! D191 D(34,39,41,82) 32.1151 -DE/DX = 0.0001 ! ! D192 D(80,39,41,8) 33.5764 -DE/DX = 0.0 ! ! D193 D(80,39,41,40) 148.3322 -DE/DX = 0.0 ! ! D194 D(80,39,41,82) -90.4724 -DE/DX = 0.0 ! ! D195 D(14,40,41,8) -43.0687 -DE/DX = 0.0 ! ! D196 D(14,40,41,39) -159.395 -DE/DX = 0.0 ! ! D197 D(14,40,41,82) 78.0778 -DE/DX = 0.0 ! ! D198 D(38,40,41,8) 80.9478 -DE/DX = 0.0 ! ! D199 D(38,40,41,39) -35.3785 -DE/DX = 0.0 ! ! D200 D(38,40,41,82) -157.9057 -DE/DX = 0.0 ! ! D201 D(81,40,41,8) -166.8686 -DE/DX = 0.0 ! ! D202 D(81,40,41,39) 76.8051 -DE/DX = 0.0 ! ! D203 D(81,40,41,82) -45.7221 -DE/DX = 0.0 ! ! D204 D(23,44,46,25) -0.0815 -DE/DX = 0.0 ! ! D205 D(23,44,46,45) -179.6311 -DE/DX = 0.0 ! ! D206 D(26,44,46,25) 179.9833 -DE/DX = 0.0 ! ! D207 D(26,44,46,45) 0.4337 -DE/DX = 0.0 ! ! D208 D(24,45,46,25) -0.2935 -DE/DX = 0.0 ! ! D209 D(24,45,46,44) 179.356 -DE/DX = 0.0 ! ! D210 D(27,45,46,25) -179.5589 -DE/DX = 0.0 ! ! D211 D(27,45,46,44) 0.0906 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H36N7O16P3S)] Deg. of freedom 246 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -12.082354 -1.808286 -1.993481 2 15 0 0.792771 4.259081 -0.592626 3 15 0 3.316288 3.169611 -0.841230 4 15 0 8.076699 -1.720501 0.004498 5 8 0 1.859841 3.110189 -0.060566 6 8 0 -0.481095 4.107463 0.317425 7 8 0 4.156794 2.004364 -0.163411 8 8 0 6.536469 -2.155953 0.137321 9 8 0 0.329856 3.712007 -2.025114 10 8 0 4.007832 4.474412 -0.254996 11 8 0 8.781528 -2.727315 1.041113 12 8 0 8.453528 -2.334694 -1.437026 13 8 0 -1.381862 0.681699 2.539269 14 8 0 4.508651 -3.691671 -0.798388 15 8 0 4.087687 -0.603916 0.986581 16 8 0 1.452298 5.590812 -0.573936 17 8 0 3.094724 3.064188 -2.308953 18 8 0 8.386967 -0.284436 0.192965 19 8 0 -3.491068 -0.645608 1.258673 20 8 0 -8.824555 -0.434742 1.289237 21 7 0 -4.892984 0.902665 2.126749 22 7 0 -8.223234 -1.225436 -0.756669 23 7 0 -2.279361 -3.095361 0.231225 24 7 0 2.178674 -1.912647 0.679274 25 7 0 0.065770 -1.261985 1.083981 26 7 0 -0.634048 -4.540403 -0.534655 27 7 0 1.726931 -4.074495 -0.386073 28 6 0 -2.129012 2.329904 0.830250 29 6 0 -2.480545 1.412382 2.058726 30 6 0 -10.533482 -0.883428 -1.598044 31 6 0 -0.814102 3.023043 1.237204 32 6 0 -9.503503 -1.866016 -1.026588 33 6 0 -6.099412 0.103564 1.934689 34 6 0 4.520353 0.836028 -0.939901 35 6 0 -6.622835 0.146749 0.491662 36 6 0 -1.921630 1.518029 -0.461199 37 6 0 -3.232969 3.383045 0.622927 38 6 0 3.646915 -1.916169 0.710945 39 6 0 5.087628 -0.190151 0.032239 40 6 0 4.267817 -2.332029 -0.647321 41 6 0 5.545985 -1.484995 -0.662663 42 6 0 -3.659919 0.462184 1.774577 43 6 0 -7.990952 -0.526951 0.394256 44 6 0 -0.978499 -3.372974 0.057305 45 6 0 1.363049 -2.924253 0.209852 46 6 0 0.058750 -2.499880 0.466310 47 6 0 1.338774 -0.953283 1.199831 48 6 0 0.659341 -4.814938 -0.717971 49 1 0 -12.819842 -0.730172 -2.333173 50 1 0 1.135328 3.531086 -2.565850 51 1 0 3.355680 5.218511 -0.293832 52 1 0 8.989212 -2.265522 1.870508 53 1 0 9.248161 -1.905463 -1.796074 54 1 0 -1.166092 -0.069907 1.937222 55 1 0 3.620720 -4.121208 -0.770094 56 1 0 -4.976142 1.807445 2.567813 57 1 0 -7.517950 -1.224697 -1.479693 58 1 0 -2.951338 -3.777120 -0.088572 59 1 0 -2.601194 -2.220026 0.639202 60 1 0 -2.767475 2.082116 2.882042 61 1 0 -10.741996 -0.112599 -0.852663 62 1 0 -10.144835 -0.412505 -2.506181 63 1 0 -0.911676 3.504563 2.214136 64 1 0 0.010367 2.314573 1.278424 65 1 0 -9.331480 -2.692487 -1.723867 66 1 0 -9.874272 -2.281500 -0.086144 67 1 0 -6.873759 0.471377 2.610103 68 1 0 -5.870150 -0.928332 2.215161 69 1 0 3.640982 0.456476 -1.467065 70 1 0 5.280591 1.121497 -1.673246 71 1 0 -6.744176 1.193525 0.181519 72 1 0 -5.891535 -0.311876 -0.182190 73 1 0 -3.394367 3.984279 1.527675 74 1 0 -1.187834 0.718771 -0.316507 75 1 0 -1.567014 2.167350 -1.266885 76 1 0 -2.856389 1.052775 -0.789079 77 1 0 -2.959304 4.069213 -0.182954 78 1 0 -4.182156 2.909713 0.350989 79 1 0 3.980018 -2.602261 1.498921 80 1 0 5.909753 0.265235 0.588601 81 1 0 3.614562 -1.935240 -1.444004 82 1 0 5.927973 -1.335175 -1.676640 83 1 0 1.729715 -0.048319 1.640313 84 1 0 0.875702 -5.764318 -1.202766 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0785052 0.0212635 0.0179337 ********************************************************************** 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) (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) (A) (A) (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 -- -88.88081 -77.27394 -77.27193 -77.26165 -19.21295 Alpha occ. eigenvalues -- -19.21249 -19.20508 -19.20445 -19.20425 -19.20000 Alpha occ. eigenvalues -- -19.19689 -19.19561 -19.18762 -19.14575 -19.14152 Alpha occ. eigenvalues -- -19.14034 -19.13864 -19.13505 -19.12846 -19.12714 Alpha occ. eigenvalues -- -14.41529 -14.38739 -14.37993 -14.35877 -14.35107 Alpha occ. eigenvalues -- -14.34773 -14.33153 -10.30741 -10.30308 -10.30295 Alpha occ. eigenvalues -- -10.28599 -10.28368 -10.27932 -10.27227 -10.27181 Alpha occ. eigenvalues -- -10.27160 -10.26658 -10.26283 -10.26262 -10.25755 Alpha occ. eigenvalues -- -10.24290 -10.24288 -10.22985 -10.22648 -10.22004 Alpha occ. eigenvalues -- -10.21525 -10.19120 -10.17812 -7.94421 -6.71885 Alpha occ. eigenvalues -- -6.71638 -6.70685 -5.90925 -5.90571 -5.89836 Alpha occ. eigenvalues -- -4.88344 -4.88236 -4.88175 -4.88054 -4.87974 Alpha occ. eigenvalues -- -4.87764 -4.87077 -4.87057 -4.86889 -1.13378 Alpha occ. eigenvalues -- -1.11864 -1.10359 -1.09098 -1.06329 -1.06093 Alpha occ. eigenvalues -- -1.05799 -1.05438 -1.05326 -1.04687 -1.04470 Alpha occ. eigenvalues -- -1.04200 -1.02815 -1.01498 -0.99180 -0.98825 Alpha occ. eigenvalues -- -0.98105 -0.97755 -0.94686 -0.94463 -0.93914 Alpha occ. eigenvalues -- -0.90890 -0.86904 -0.83403 -0.82193 -0.81137 Alpha occ. eigenvalues -- -0.79079 -0.78661 -0.77613 -0.73487 -0.73276 Alpha occ. eigenvalues -- -0.72264 -0.70637 -0.69823 -0.67866 -0.67105 Alpha occ. eigenvalues -- -0.66617 -0.66289 -0.65723 -0.64094 -0.62771 Alpha occ. eigenvalues -- -0.62047 -0.61693 -0.60767 -0.59904 -0.59798 Alpha occ. eigenvalues -- -0.58309 -0.58212 -0.57024 -0.56783 -0.56728 Alpha occ. eigenvalues -- -0.55874 -0.55149 -0.54405 -0.53962 -0.53372 Alpha occ. eigenvalues -- -0.53050 -0.52472 -0.51749 -0.51475 -0.51026 Alpha occ. eigenvalues -- -0.50519 -0.49826 -0.49563 -0.49019 -0.48718 Alpha occ. eigenvalues -- -0.48307 -0.48100 -0.47592 -0.47190 -0.47093 Alpha occ. eigenvalues -- -0.46737 -0.46647 -0.46137 -0.45505 -0.45466 Alpha occ. eigenvalues -- -0.45296 -0.45210 -0.44996 -0.44430 -0.44134 Alpha occ. eigenvalues -- -0.43873 -0.43468 -0.43050 -0.42640 -0.41990 Alpha occ. eigenvalues -- -0.41921 -0.41685 -0.40710 -0.40533 -0.40446 Alpha occ. eigenvalues -- -0.40302 -0.39751 -0.39429 -0.39185 -0.38934 Alpha occ. eigenvalues -- -0.38716 -0.38610 -0.38449 -0.38103 -0.37786 Alpha occ. eigenvalues -- -0.37589 -0.37307 -0.37002 -0.36849 -0.36568 Alpha occ. eigenvalues -- -0.36158 -0.36077 -0.35988 -0.35180 -0.34742 Alpha occ. eigenvalues -- -0.34427 -0.34179 -0.33903 -0.33799 -0.33548 Alpha occ. eigenvalues -- -0.32720 -0.32454 -0.32036 -0.31490 -0.31101 Alpha occ. eigenvalues -- -0.30464 -0.30444 -0.30385 -0.30100 -0.29315 Alpha occ. eigenvalues -- -0.28715 -0.28035 -0.27907 -0.27230 -0.27220 Alpha occ. eigenvalues -- -0.26478 -0.26456 -0.25998 -0.24450 -0.22879 Alpha virt. eigenvalues -- -0.03222 -0.00663 -0.00353 0.00506 0.01621 Alpha virt. eigenvalues -- 0.01887 0.02219 0.02412 0.04639 0.04809 Alpha virt. eigenvalues -- 0.05067 0.05351 0.05912 0.06489 0.06635 Alpha virt. eigenvalues -- 0.06798 0.07837 0.08480 0.09197 0.09541 Alpha virt. eigenvalues -- 0.09894 0.09980 0.10729 0.10837 0.11032 Alpha virt. eigenvalues -- 0.11647 0.11669 0.11793 0.12221 0.12447 Alpha virt. eigenvalues -- 0.12569 0.13119 0.13198 0.13342 0.13357 Alpha virt. eigenvalues -- 0.13600 0.14229 0.14452 0.14580 0.14830 Alpha virt. eigenvalues -- 0.15083 0.15166 0.15528 0.15741 0.16252 Alpha virt. eigenvalues -- 0.16678 0.16818 0.17199 0.17615 0.17789 Alpha virt. eigenvalues -- 0.18003 0.18232 0.18642 0.19163 0.19351 Alpha virt. eigenvalues -- 0.19668 0.20057 0.20201 0.20241 0.20724 Alpha virt. eigenvalues -- 0.21020 0.21395 0.21710 0.21899 0.22223 Alpha virt. eigenvalues -- 0.22590 0.22907 0.23230 0.23580 0.23852 Alpha virt. eigenvalues -- 0.24096 0.24884 0.25612 0.25981 0.26397 Alpha virt. eigenvalues -- 0.26792 0.27332 0.27993 0.28153 0.29374 Alpha virt. eigenvalues -- 0.29772 0.30296 0.31181 0.31381 0.32148 Alpha virt. eigenvalues -- 0.32292 0.33062 0.33170 0.34929 0.35206 Alpha virt. eigenvalues -- 0.35702 0.36049 0.36781 0.37083 0.37665 Alpha virt. eigenvalues -- 0.37976 0.38100 0.38223 0.38918 0.39003 Alpha virt. eigenvalues -- 0.39568 0.40404 0.41047 0.41495 0.43958 Alpha virt. eigenvalues -- 0.44163 0.45382 0.47163 0.47898 0.48383 Alpha virt. eigenvalues -- 0.48843 0.49172 0.49867 0.50105 0.50563 Alpha virt. eigenvalues -- 0.50820 0.51283 0.51639 0.52107 0.52303 Alpha virt. eigenvalues -- 0.52828 0.53167 0.53641 0.53749 0.54584 Alpha virt. eigenvalues -- 0.54846 0.55281 0.55445 0.55849 0.56929 Alpha virt. eigenvalues -- 0.57089 0.57751 0.57937 0.58113 0.58399 Alpha virt. eigenvalues -- 0.58491 0.58673 0.58933 0.59448 0.60340 Alpha virt. eigenvalues -- 0.60526 0.61228 0.61388 0.62040 0.62497 Alpha virt. eigenvalues -- 0.62783 0.63242 0.63677 0.64001 0.64470 Alpha virt. eigenvalues -- 0.64936 0.65288 0.65775 0.66383 0.66936 Alpha virt. eigenvalues -- 0.67841 0.67955 0.68657 0.69218 0.70426 Alpha virt. eigenvalues -- 0.70724 0.70901 0.71605 0.72179 0.72650 Alpha virt. eigenvalues -- 0.73131 0.73256 0.73538 0.73799 0.74048 Alpha virt. eigenvalues -- 0.74480 0.74857 0.75473 0.75623 0.76405 Alpha virt. eigenvalues -- 0.76572 0.76920 0.77601 0.78093 0.78199 Alpha virt. eigenvalues -- 0.79075 0.79343 0.80251 0.80300 0.80663 Alpha virt. eigenvalues -- 0.81132 0.81538 0.81966 0.82716 0.82895 Alpha virt. eigenvalues -- 0.82995 0.83328 0.83574 0.83632 0.83958 Alpha virt. eigenvalues -- 0.84583 0.84721 0.84879 0.85421 0.85670 Alpha virt. eigenvalues -- 0.85902 0.86251 0.86375 0.86716 0.87367 Alpha virt. eigenvalues -- 0.88016 0.88220 0.88295 0.88615 0.88841 Alpha virt. eigenvalues -- 0.89232 0.89583 0.89620 0.90121 0.90593 Alpha virt. eigenvalues -- 0.90731 0.90921 0.91282 0.91560 0.91934 Alpha virt. eigenvalues -- 0.92177 0.92369 0.92752 0.92902 0.93321 Alpha virt. eigenvalues -- 0.93412 0.93482 0.94173 0.94634 0.94747 Alpha virt. eigenvalues -- 0.95479 0.95631 0.95941 0.96422 0.96846 Alpha virt. eigenvalues -- 0.97315 0.97571 0.97785 0.98100 0.98664 Alpha virt. eigenvalues -- 0.98756 0.99760 1.00021 1.00351 1.00751 Alpha virt. eigenvalues -- 1.00954 1.01823 1.01936 1.02085 1.02699 Alpha virt. eigenvalues -- 1.03127 1.03570 1.03724 1.04044 1.05105 Alpha virt. eigenvalues -- 1.05831 1.06778 1.07141 1.07580 1.08189 Alpha virt. eigenvalues -- 1.08567 1.09710 1.10469 1.10553 1.10782 Alpha virt. eigenvalues -- 1.11810 1.12056 1.12341 1.12700 1.13112 Alpha virt. eigenvalues -- 1.13541 1.13941 1.14526 1.14822 1.15387 Alpha virt. eigenvalues -- 1.15901 1.16310 1.16511 1.17196 1.18176 Alpha virt. eigenvalues -- 1.18350 1.18953 1.20111 1.20783 1.21300 Alpha virt. eigenvalues -- 1.21790 1.22347 1.23539 1.23725 1.24425 Alpha virt. eigenvalues -- 1.24822 1.25280 1.25908 1.27646 1.27846 Alpha virt. eigenvalues -- 1.28604 1.29334 1.29681 1.30594 1.30905 Alpha virt. eigenvalues -- 1.31204 1.31856 1.32972 1.34185 1.34413 Alpha virt. eigenvalues -- 1.34994 1.35694 1.36266 1.36532 1.36952 Alpha virt. eigenvalues -- 1.37132 1.37963 1.38666 1.39300 1.40243 Alpha virt. eigenvalues -- 1.41016 1.41837 1.41900 1.42301 1.42560 Alpha virt. eigenvalues -- 1.44079 1.44761 1.45687 1.46310 1.46719 Alpha virt. eigenvalues -- 1.47626 1.47957 1.48609 1.48767 1.49278 Alpha virt. eigenvalues -- 1.50109 1.50793 1.51162 1.51690 1.52358 Alpha virt. eigenvalues -- 1.53605 1.55153 1.55853 1.56215 1.56974 Alpha virt. eigenvalues -- 1.58327 1.58646 1.58894 1.59797 1.60341 Alpha virt. eigenvalues -- 1.61064 1.61921 1.62139 1.63023 1.63682 Alpha virt. eigenvalues -- 1.63777 1.64341 1.66151 1.66490 1.66633 Alpha virt. eigenvalues -- 1.68465 1.68564 1.69573 1.69677 1.69868 Alpha virt. eigenvalues -- 1.70113 1.70532 1.71135 1.71596 1.72017 Alpha virt. eigenvalues -- 1.72124 1.72583 1.72770 1.73811 1.74232 Alpha virt. eigenvalues -- 1.74383 1.74918 1.75138 1.75357 1.76185 Alpha virt. eigenvalues -- 1.76966 1.77270 1.77859 1.78642 1.78895 Alpha virt. eigenvalues -- 1.79182 1.79474 1.79570 1.79825 1.80264 Alpha virt. eigenvalues -- 1.80362 1.81209 1.81438 1.81669 1.82030 Alpha virt. eigenvalues -- 1.82953 1.83294 1.83867 1.84893 1.85759 Alpha virt. eigenvalues -- 1.86511 1.87097 1.87700 1.88154 1.88955 Alpha virt. eigenvalues -- 1.89759 1.89878 1.90213 1.90343 1.90887 Alpha virt. eigenvalues -- 1.91176 1.91363 1.92165 1.92683 1.93400 Alpha virt. eigenvalues -- 1.93754 1.94200 1.94654 1.95182 1.95582 Alpha virt. eigenvalues -- 1.96261 1.96979 1.97563 1.98380 1.98938 Alpha virt. eigenvalues -- 1.99334 1.99687 1.99863 2.00096 2.01093 Alpha virt. eigenvalues -- 2.02385 2.02925 2.03202 2.03970 2.04036 Alpha virt. eigenvalues -- 2.05266 2.05516 2.05958 2.07033 2.07478 Alpha virt. eigenvalues -- 2.07808 2.09197 2.09916 2.10686 2.10935 Alpha virt. eigenvalues -- 2.12180 2.12465 2.13335 2.13458 2.14835 Alpha virt. eigenvalues -- 2.15328 2.16223 2.16305 2.17745 2.18290 Alpha virt. eigenvalues -- 2.18514 2.18833 2.19095 2.20074 2.20394 Alpha virt. eigenvalues -- 2.20817 2.21015 2.21843 2.22511 2.22660 Alpha virt. eigenvalues -- 2.23453 2.24456 2.24759 2.25104 2.25697 Alpha virt. eigenvalues -- 2.25956 2.26210 2.27567 2.28125 2.28882 Alpha virt. eigenvalues -- 2.29366 2.29659 2.31695 2.32099 2.32434 Alpha virt. eigenvalues -- 2.33397 2.33515 2.34588 2.34825 2.35425 Alpha virt. eigenvalues -- 2.36528 2.36833 2.37314 2.38066 2.38498 Alpha virt. eigenvalues -- 2.39539 2.40080 2.40615 2.41278 2.42260 Alpha virt. eigenvalues -- 2.44419 2.44742 2.45787 2.46177 2.47001 Alpha virt. eigenvalues -- 2.47238 2.47953 2.48277 2.48645 2.50034 Alpha virt. eigenvalues -- 2.50875 2.51390 2.51917 2.52623 2.53367 Alpha virt. eigenvalues -- 2.54316 2.56088 2.57356 2.58714 2.60020 Alpha virt. eigenvalues -- 2.60365 2.61662 2.62205 2.62717 2.63120 Alpha virt. eigenvalues -- 2.63654 2.64901 2.65155 2.65516 2.65733 Alpha virt. eigenvalues -- 2.67828 2.68316 2.68438 2.69847 2.71421 Alpha virt. eigenvalues -- 2.72397 2.72754 2.72975 2.73820 2.74587 Alpha virt. eigenvalues -- 2.74863 2.75731 2.76115 2.77091 2.78656 Alpha virt. eigenvalues -- 2.80413 2.81538 2.82947 2.83392 2.84890 Alpha virt. eigenvalues -- 2.87059 2.88420 2.89647 2.91096 2.91685 Alpha virt. eigenvalues -- 2.92417 2.93441 2.98247 2.98535 2.99567 Alpha virt. eigenvalues -- 3.00251 3.00834 3.02449 3.06865 3.08389 Alpha virt. eigenvalues -- 3.12432 3.14263 3.20322 3.28186 3.43118 Alpha virt. eigenvalues -- 3.45713 3.48898 3.52759 3.68056 3.73983 Alpha virt. eigenvalues -- 3.75772 3.79859 3.81745 3.87874 3.88780 Alpha virt. eigenvalues -- 3.90088 3.91975 3.94988 3.95587 3.96549 Alpha virt. eigenvalues -- 3.98004 3.98952 4.00918 4.03094 4.04382 Alpha virt. eigenvalues -- 4.05639 4.08954 4.11490 4.12944 4.16749 Alpha virt. eigenvalues -- 4.17310 4.18541 4.18715 4.20973 4.24770 Alpha virt. eigenvalues -- 4.29354 4.30444 4.34478 4.34991 4.35496 Alpha virt. eigenvalues -- 4.39678 4.39736 4.41766 4.42533 4.45857 Alpha virt. eigenvalues -- 4.49435 4.52597 4.55518 4.60855 4.61553 Alpha virt. eigenvalues -- 4.68243 4.74115 4.75317 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 S -0.080803 2 P 1.241096 3 P 1.211785 4 P 1.126045 5 O -0.627234 6 O -0.506202 7 O -0.494127 8 O -0.510375 9 O -0.656749 10 O -0.633800 11 O -0.608924 12 O -0.628908 13 O -0.672262 14 O -0.643049 15 O -0.514036 16 O -0.574847 17 O -0.598632 18 O -0.565369 19 O -0.557111 20 O -0.521749 21 N -0.598409 22 N -0.600204 23 N -0.818776 24 N -0.545579 25 N -0.588980 26 N -0.513537 27 N -0.576917 28 C 0.047709 29 C 0.065470 30 C -0.402949 31 C -0.046541 32 C -0.139341 33 C -0.134644 34 C -0.047579 35 C -0.372028 36 C -0.498168 37 C -0.473835 38 C 0.295853 39 C 0.096208 40 C 0.104171 41 C 0.055835 42 C 0.620061 43 C 0.617856 44 C 0.524315 45 C 0.545705 46 C 0.219573 47 C 0.242720 48 C 0.178535 49 H 0.097993 50 H 0.467606 51 H 0.476119 52 H 0.448707 53 H 0.444406 54 H 0.452113 55 H 0.432190 56 H 0.338332 57 H 0.329155 58 H 0.340952 59 H 0.417527 60 H 0.123558 61 H 0.202701 62 H 0.168890 63 H 0.165515 64 H 0.192913 65 H 0.162349 66 H 0.200553 67 H 0.185214 68 H 0.183910 69 H 0.174391 70 H 0.184420 71 H 0.172623 72 H 0.164847 73 H 0.135697 74 H 0.163624 75 H 0.181970 76 H 0.146317 77 H 0.181479 78 H 0.142421 79 H 0.184507 80 H 0.213228 81 H 0.139185 82 H 0.180149 83 H 0.208350 84 H 0.154812 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 S 0.017190 2 P 1.241096 3 P 1.211785 4 P 1.126045 5 O -0.627234 6 O -0.506202 7 O -0.494127 8 O -0.510375 9 O -0.189144 10 O -0.157681 11 O -0.160217 12 O -0.184502 13 O -0.220148 14 O -0.210859 15 O -0.514036 16 O -0.574847 17 O -0.598632 18 O -0.565369 19 O -0.557111 20 O -0.521749 21 N -0.260078 22 N -0.271049 23 N -0.060297 24 N -0.545579 25 N -0.588980 26 N -0.513537 27 N -0.576917 28 C 0.047709 29 C 0.189028 30 C -0.031358 31 C 0.311888 32 C 0.223561 33 C 0.234480 34 C 0.311233 35 C -0.034558 36 C -0.006257 37 C -0.014238 38 C 0.480360 39 C 0.309436 40 C 0.243357 41 C 0.235984 42 C 0.620061 43 C 0.617856 44 C 0.524315 45 C 0.545705 46 C 0.219573 47 C 0.451070 48 C 0.333348 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 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 55372.7807 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.6380 Y= -0.4542 Z= -1.1335 Tot= 2.0431 1\1\GINC-CHAROLAIS\FOpt\RB3LYP\6-31G(d)\C21H36N7O16P3S1\MILO\21-Oct-20 06\0\\#T B3LYP/6-31G* OPT=(GDIIS,LOOSE)\\CoA_3312\\0,1\S,-1.2695761033 ,7.7760900172,-9.5471331222\P,-1.4688328151,-3.9075655463,-1.301123664 3\P,-1.5553146546,-4.1521587639,1.4465270505\P,0.1461608716,-2.4436779 305,7.8867162986\O,-0.7415086131,-3.5448695451,0.1414882428\O,-0.51433 02067,-3.3346587638,-2.4122566536\O,-0.6761455767,-3.693557954,2.68766 94919\O,0.404788556,-1.3512022841,6.7381608692\O,-2.7472257518,-2.9430 845451,-1.3341273406\O,-1.2655133013,-5.7129878949,1.3814299331\O,1.34 76769859,-2.1230586994,8.9058289264\O,-1.1491219557,-1.8268858044,8.62 09040643\O,2.3818416061,-0.3969812161,-1.7295604378\O,-0.1453671495,1. 1206452153,5.7720719176\O,0.9828624495,-1.6523047231,3.7882859583\O,-1 .7391231649,-5.3676584782,-1.3636149556\O,-2.9644804166,-3.6749568433, 1.4157620056\O,0.0297914402,-3.8560702254,7.4558159197\O,1.4537768358, 2.0020995369,-2.8402033209\O,1.5787222471,4.3994428209,-7.6076564448\N ,2.0239413007,1.1935854034,-4.874235755\N,-0.2778666304,5.1734579232,- 6.5462925725\N,0.9163589883,3.7028562137,-0.5285398879\N,0.9983424488, 0.4483610226,2.7692124556\N,1.3164337639,0.8389858993,0.5788370971\N,0 .4188632975,4.2858532837,1.6610678143\N,0.4081846597,2.7161912053,3.49 12088693\C,0.3926034838,-1.116533683,-3.0413274385\C,1.7910176071,-0.3 971037638,-3.0034721544\C,-1.1112228837,6.1608191686,-8.665906055\C,0. 6155251583,-2.422831778,-2.254604981\C,-0.3782903563,6.3919694605,-7.3 383987705\C,2.0301225463,2.4968387751,-5.5318144339\C,-1.2072689756,-2 .7239981275,3.6246767833\C,0.6226395152,2.9886456728,-5.8996212815\C,- 0.7111195994,-0.2774982512,-2.3721472801\C,0.0035611559,-1.4415304002, -4.4952305588\C,0.992059296,-0.2657986906,4.0524448195\C,-0.0613436577 ,-2.3079270246,4.5377158022\C,-0.2684960687,0.0475576391,4.8987032107\ C,-0.4892816272,-1.2918207814,5.6119587445\C,1.7371813384,1.0396208909 ,-3.5579682091\C,0.7000719932,4.2450890395,-6.7659108142\C,0.769085691 3,3.3430003526,0.7553500399\C,0.7662950804,1.7966687809,2.5764262129\C ,0.9645113898,2.0171400611,1.2129148098\C,1.3339286278,-0.0632556047,1 .5353476234\C,0.2619609951,3.9287807402,2.9376687977\H,-1.8027377227,7 .2775160574,-10.682373401\H,-3.2603768841,-3.0756160665,-0.5016471275\ H,-1.4383504027,-6.0250657772,0.4577252885\H,2.0598431443,-2.776103125 9,8.8027055859\H,-1.6085815313,-2.5097892899,9.1377554499\H,1.94029935 57,0.2550713466,-1.1347526278\H,-0.0071241358,1.9120682456,5.199130076 4\H,2.2732752293,0.3772139834,-5.4140960699\H,-1.0038599162,4.96910079 38,-5.8744576097\H,0.7597750066,4.6714197996,-0.7651517038\H,1.1454923 443,3.0335347877,-1.260483061\H,2.4676393921,-0.9869772473,-3.63825879 72\H,-0.5335143008,5.4615065956,-9.2745618156\H,-2.1060445247,5.743655 1714,-8.4819683059\H,1.4759556603,-2.973004283,-2.6454324695\H,0.77897 11017,-2.2250899649,-1.1974567514\H,-0.8966368241,7.1472929835,-6.7386 915143\H,0.6363828211,6.7469770578,-7.5357299511\H,2.6361682479,2.4290 366051,-6.4369083126\H,2.5090570454,3.2133964796,-4.8586122378\H,-1.62 3039571,-1.8734820213,3.0778573505\H,-2.0028352493,-3.1961191922,4.208 9930431\H,0.1088406021,2.2127698041,-6.4832987057\H,0.0377510681,3.154 5377522,-4.9887979624\H,0.7705935838,-2.0492441368,-4.9936747029\H,-0. 4255535728,0.0219488314,-1.3587423848\H,-1.6411687574,-0.8500396339,-2 .3112628267\H,-0.9129550662,0.6350204914,-2.941633031\H,-0.9320952339, -2.006288421,-4.5227702033\H,-0.1415053124,-0.525793911,-5.0777525838\ H,1.8944752528,0.0084277154,4.6119369977\H,0.3690222265,-3.2010350745, 4.9959162865\H,-1.1121645651,0.1770754089,4.1984631131\H,-1.5220439302 ,-1.4114033479,5.9519742137\H,1.5703861867,-1.10929862,1.4100423731\H, -0.0245250795,4.7270572513,3.6187283093\\Version=IA64L-G03RevC.02\Stat e=1-A\HF=-3831.3021524\RMSD=7.887e-09\RMSF=4.017e-05\Dipole=-0.3833309 ,0.5497385,-0.4438054\PG=C01 [X(C21H36N7O16P3S1)]\\@ EDUCATION IS NOT TRAINING BUT RATHER THE PROCESS THAT EQUIPS YOU TO ENTERTAIN YOURSELF, A FRIEND, OR AN IDEA. -- WALLACE STERLING Job cpu time: 0 days 16 hours 43 minutes 5.9 seconds. File lengths (MBytes): RWF= 415 Int= 0 D2E= 0 Chk= 57 Scr= 1 Normal termination of Gaussian 03 at Sat Oct 21 13:30:33 2006. Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-5577.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 8668. 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 21-Oct-2006 ****************************************** %mem=1gb %nproc=10 Will use up to 10 processors via shared memory. %chk=temp.chk ------------------------------------------------- #t pbe1pbe/3-21g** guess=read geom=checkpoint nmr ------------------------------------------------- -------- CoA_3312 -------- Redundant internal coordinates taken from checkpoint file: temp.chk Charge = 0 Multiplicity = 1 S,0,-1.2695761033,7.7760900172,-9.5471331222 P,0,-1.4688328151,-3.9075655463,-1.3011236643 P,0,-1.5553146546,-4.1521587639,1.4465270505 P,0,0.1461608716,-2.4436779305,7.8867162986 O,0,-0.7415086131,-3.5448695451,0.1414882428 O,0,-0.5143302067,-3.3346587638,-2.4122566536 O,0,-0.6761455767,-3.693557954,2.6876694919 O,0,0.404788556,-1.3512022841,6.7381608692 O,0,-2.7472257518,-2.9430845451,-1.3341273406 O,0,-1.2655133013,-5.7129878949,1.3814299331 O,0,1.3476769859,-2.1230586994,8.9058289264 O,0,-1.1491219557,-1.8268858044,8.6209040643 O,0,2.3818416061,-0.3969812161,-1.7295604378 O,0,-0.1453671495,1.1206452153,5.7720719176 O,0,0.9828624495,-1.6523047231,3.7882859583 O,0,-1.7391231649,-5.3676584782,-1.3636149556 O,0,-2.9644804166,-3.6749568433,1.4157620056 O,0,0.0297914402,-3.8560702254,7.4558159197 O,0,1.4537768358,2.0020995369,-2.8402033209 O,0,1.5787222471,4.3994428209,-7.6076564448 N,0,2.0239413007,1.1935854034,-4.874235755 N,0,-0.2778666304,5.1734579232,-6.5462925725 N,0,0.9163589883,3.7028562137,-0.5285398879 N,0,0.9983424488,0.4483610226,2.7692124556 N,0,1.3164337639,0.8389858993,0.5788370971 N,0,0.4188632975,4.2858532837,1.6610678143 N,0,0.4081846597,2.7161912053,3.4912088693 C,0,0.3926034838,-1.116533683,-3.0413274385 C,0,1.7910176071,-0.3971037638,-3.0034721544 C,0,-1.1112228837,6.1608191686,-8.665906055 C,0,0.6155251583,-2.422831778,-2.254604981 C,0,-0.3782903563,6.3919694605,-7.3383987705 C,0,2.0301225463,2.4968387751,-5.5318144339 C,0,-1.2072689756,-2.7239981275,3.6246767833 C,0,0.6226395152,2.9886456728,-5.8996212815 C,0,-0.7111195994,-0.2774982512,-2.3721472801 C,0,0.0035611559,-1.4415304002,-4.4952305588 C,0,0.992059296,-0.2657986906,4.0524448195 C,0,-0.0613436577,-2.3079270246,4.5377158022 C,0,-0.2684960687,0.0475576391,4.8987032107 C,0,-0.4892816272,-1.2918207814,5.6119587445 C,0,1.7371813384,1.0396208909,-3.5579682091 C,0,0.7000719932,4.2450890395,-6.7659108142 C,0,0.7690856913,3.3430003526,0.7553500399 C,0,0.7662950804,1.7966687809,2.5764262129 C,0,0.9645113898,2.0171400611,1.2129148098 C,0,1.3339286278,-0.0632556047,1.5353476234 C,0,0.2619609951,3.9287807402,2.9376687977 H,0,-1.8027377227,7.2775160574,-10.682373401 H,0,-3.2603768841,-3.0756160665,-0.5016471275 H,0,-1.4383504027,-6.0250657772,0.4577252885 H,0,2.0598431443,-2.7761031259,8.8027055859 H,0,-1.6085815313,-2.5097892899,9.1377554499 H,0,1.9402993557,0.2550713466,-1.1347526278 H,0,-0.0071241358,1.9120682456,5.1991300764 H,0,2.2732752293,0.3772139834,-5.4140960699 H,0,-1.0038599162,4.9691007938,-5.8744576097 H,0,0.7597750066,4.6714197996,-0.7651517038 H,0,1.1454923443,3.0335347877,-1.260483061 H,0,2.4676393921,-0.9869772473,-3.6382587972 H,0,-0.5335143008,5.4615065956,-9.2745618156 H,0,-2.1060445247,5.7436551714,-8.4819683059 H,0,1.4759556603,-2.973004283,-2.6454324695 H,0,0.7789711017,-2.2250899649,-1.1974567514 H,0,-0.8966368241,7.1472929835,-6.7386915143 H,0,0.6363828211,6.7469770578,-7.5357299511 H,0,2.6361682479,2.4290366051,-6.4369083126 H,0,2.5090570454,3.2133964796,-4.8586122378 H,0,-1.623039571,-1.8734820213,3.0778573505 H,0,-2.0028352493,-3.1961191922,4.2089930431 H,0,0.1088406021,2.2127698041,-6.4832987057 H,0,0.0377510681,3.1545377522,-4.9887979624 H,0,0.7705935838,-2.0492441368,-4.9936747029 H,0,-0.4255535728,0.0219488314,-1.3587423848 H,0,-1.6411687574,-0.8500396339,-2.3112628267 H,0,-0.9129550662,0.6350204914,-2.941633031 H,0,-0.9320952339,-2.006288421,-4.5227702033 H,0,-0.1415053124,-0.525793911,-5.0777525838 H,0,1.8944752528,0.0084277154,4.6119369977 H,0,0.3690222265,-3.2010350745,4.9959162865 H,0,-1.1121645651,0.1770754089,4.1984631131 H,0,-1.5220439302,-1.4114033479,5.9519742137 H,0,1.5703861867,-1.10929862,1.4100423731 H,0,-0.0245250795,4.7270572513,3.6187283093 Recover connectivity data from disk. Framework group C1[X(C21H36N7O16P3S)] Deg. of freedom 246 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -12.082354 -1.808286 -1.993481 2 15 0 0.792771 4.259081 -0.592626 3 15 0 3.316288 3.169611 -0.841230 4 15 0 8.076699 -1.720501 0.004498 5 8 0 1.859841 3.110189 -0.060566 6 8 0 -0.481095 4.107463 0.317425 7 8 0 4.156794 2.004364 -0.163411 8 8 0 6.536469 -2.155953 0.137321 9 8 0 0.329856 3.712007 -2.025114 10 8 0 4.007832 4.474412 -0.254996 11 8 0 8.781528 -2.727315 1.041113 12 8 0 8.453528 -2.334694 -1.437026 13 8 0 -1.381862 0.681699 2.539269 14 8 0 4.508651 -3.691671 -0.798388 15 8 0 4.087687 -0.603916 0.986581 16 8 0 1.452298 5.590812 -0.573936 17 8 0 3.094724 3.064188 -2.308953 18 8 0 8.386967 -0.284436 0.192965 19 8 0 -3.491068 -0.645608 1.258673 20 8 0 -8.824555 -0.434742 1.289237 21 7 0 -4.892984 0.902665 2.126749 22 7 0 -8.223234 -1.225436 -0.756669 23 7 0 -2.279361 -3.095361 0.231225 24 7 0 2.178674 -1.912647 0.679274 25 7 0 0.065770 -1.261985 1.083981 26 7 0 -0.634048 -4.540403 -0.534655 27 7 0 1.726931 -4.074495 -0.386073 28 6 0 -2.129012 2.329904 0.830250 29 6 0 -2.480545 1.412382 2.058726 30 6 0 -10.533482 -0.883428 -1.598044 31 6 0 -0.814102 3.023043 1.237204 32 6 0 -9.503503 -1.866016 -1.026588 33 6 0 -6.099412 0.103564 1.934689 34 6 0 4.520353 0.836028 -0.939901 35 6 0 -6.622835 0.146749 0.491662 36 6 0 -1.921630 1.518029 -0.461199 37 6 0 -3.232969 3.383045 0.622927 38 6 0 3.646915 -1.916169 0.710945 39 6 0 5.087628 -0.190151 0.032239 40 6 0 4.267817 -2.332029 -0.647321 41 6 0 5.545985 -1.484995 -0.662663 42 6 0 -3.659919 0.462184 1.774577 43 6 0 -7.990952 -0.526951 0.394256 44 6 0 -0.978499 -3.372974 0.057305 45 6 0 1.363049 -2.924253 0.209852 46 6 0 0.058750 -2.499880 0.466310 47 6 0 1.338774 -0.953283 1.199831 48 6 0 0.659341 -4.814938 -0.717971 49 1 0 -12.819842 -0.730172 -2.333173 50 1 0 1.135328 3.531086 -2.565850 51 1 0 3.355680 5.218511 -0.293832 52 1 0 8.989212 -2.265522 1.870508 53 1 0 9.248161 -1.905463 -1.796074 54 1 0 -1.166092 -0.069907 1.937222 55 1 0 3.620720 -4.121208 -0.770094 56 1 0 -4.976142 1.807445 2.567813 57 1 0 -7.517950 -1.224697 -1.479693 58 1 0 -2.951338 -3.777120 -0.088572 59 1 0 -2.601194 -2.220026 0.639202 60 1 0 -2.767475 2.082116 2.882042 61 1 0 -10.741996 -0.112599 -0.852663 62 1 0 -10.144835 -0.412505 -2.506181 63 1 0 -0.911676 3.504563 2.214136 64 1 0 0.010367 2.314573 1.278424 65 1 0 -9.331480 -2.692487 -1.723867 66 1 0 -9.874272 -2.281500 -0.086144 67 1 0 -6.873759 0.471377 2.610103 68 1 0 -5.870150 -0.928332 2.215161 69 1 0 3.640982 0.456476 -1.467065 70 1 0 5.280591 1.121497 -1.673246 71 1 0 -6.744176 1.193525 0.181519 72 1 0 -5.891535 -0.311876 -0.182190 73 1 0 -3.394367 3.984279 1.527675 74 1 0 -1.187834 0.718771 -0.316507 75 1 0 -1.567014 2.167350 -1.266885 76 1 0 -2.856389 1.052775 -0.789079 77 1 0 -2.959304 4.069213 -0.182954 78 1 0 -4.182156 2.909713 0.350989 79 1 0 3.980018 -2.602261 1.498921 80 1 0 5.909753 0.265235 0.588601 81 1 0 3.614562 -1.935240 -1.444004 82 1 0 5.927973 -1.335175 -1.676640 83 1 0 1.729715 -0.048319 1.640313 84 1 0 0.875702 -5.764318 -1.202766 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0785052 0.0212635 0.0179337 652 basis functions, 1008 primitive gaussians, 652 cartesian basis functions 200 alpha electrons 200 beta electrons nuclear repulsion energy 7629.1852425870 Hartrees. NAtoms= 84 NActive= 84 NUniq= 84 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) (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) SCF Done: E(RPBE+HF-PBE) = -3808.51350666 A.U. after 12 cycles Convg = 0.8883D-08 -V/T = 2.0092 S**2 = 0.0000 NROrb= 652 NOA= 200 NOB= 200 NVA= 452 NVB= 452 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= 2 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= 10 NFxU= 10. PrismC: NFx= 2048 NFxT= 10 NFxU= 10. PrismC: NFx= 2048 NFxT= 10 NFxU= 10. PrismC: NFx= 2048 NFxT= 10 NFxU= 10. PrismC: NFx= 2048 NFxT= 10 NFxU= 10. PrismC: NFx= 2048 NFxT= 10 NFxU= 10. PrismC: NFx= 2048 NFxT= 10 NFxU= 10. PrismC: NFx= 2048 NFxT= 10 NFxU= 10. PrismC: NFx= 2048 NFxT= 10 NFxU= 10. PrismC: NFx= 2048 NFxT= 10 NFxU= 10. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 S Isotropic = 672.2147 Anisotropy = 289.9314 XX= 830.0459 YX= -60.0930 ZX= 79.2498 XY= -40.0769 YY= 559.6185 ZY= -7.7283 XZ= 79.3872 YZ= -7.8721 ZZ= 626.9798 Eigenvalues: 549.9179 601.2240 865.5023 2 P Isotropic = 439.2075 Anisotropy = 202.5531 XX= 411.5988 YX= 80.8124 ZX= -16.9496 XY= 106.2511 YY= 519.7430 ZY= 10.4259 XZ= -13.0740 YZ= 29.9008 ZZ= 386.2807 Eigenvalues: 344.6914 398.6882 574.2429 3 P Isotropic = 431.5739 Anisotropy = 175.8638 XX= 356.6937 YX= 0.6244 ZX= 43.5857 XY= 6.1185 YY= 400.6673 ZY= 12.8027 XZ= 47.3709 YZ= 5.8241 ZZ= 537.3607 Eigenvalues: 345.8682 400.0371 548.8165 4 P Isotropic = 431.5197 Anisotropy = 181.4308 XX= 381.6233 YX= 28.2496 ZX= -10.9145 XY= 29.9766 YY= 546.1708 ZY= 15.1331 XZ= 22.1250 YZ= 14.5126 ZZ= 366.7650 Eigenvalues: 364.7039 377.3816 552.4735 5 O Isotropic = 185.7317 Anisotropy = 49.5975 XX= 206.8159 YX= -16.3538 ZX= -7.2193 XY= -24.1679 YY= 178.9384 ZY= -3.4978 XZ= -14.8060 YZ= -4.8846 ZZ= 171.4407 Eigenvalues: 160.4332 177.9652 218.7966 6 O Isotropic = 283.5089 Anisotropy = 91.0645 XX= 331.9617 YX= 10.1096 ZX= -36.0571 XY= -6.8803 YY= 243.2379 ZY= 25.8115 XZ= -21.4541 YZ= 5.7626 ZZ= 275.3273 Eigenvalues: 234.9152 271.3930 344.2186 7 O Isotropic = 270.8418 Anisotropy = 131.2117 XX= 268.9171 YX= -34.0663 ZX= 29.3715 XY= -23.5970 YY= 277.3950 ZY= -41.3041 XZ= 47.5424 YZ= -81.0210 ZZ= 266.2132 Eigenvalues: 208.4966 245.7125 358.3162 8 O Isotropic = 258.0760 Anisotropy = 76.0007 XX= 287.2384 YX= 18.0859 ZX= -8.7403 XY= 53.7598 YY= 248.5844 ZY= 24.3575 XZ= -13.8529 YZ= 19.6254 ZZ= 238.4053 Eigenvalues: 207.4432 258.0417 308.7432 9 O Isotropic = 245.2352 Anisotropy = 87.0813 XX= 218.1117 YX= 15.1423 ZX= 31.1896 XY= -0.9060 YY= 234.1880 ZY= 27.1385 XZ= 23.8090 YZ= 23.1814 ZZ= 283.4059 Eigenvalues: 207.8683 224.5479 303.2894 10 O Isotropic = 243.8794 Anisotropy = 89.5921 XX= 240.9332 YX= 37.7554 ZX= 14.5577 XY= 37.1362 YY= 264.3336 ZY= 24.3030 XZ= 1.4756 YZ= 37.8968 ZZ= 226.3715 Eigenvalues: 202.8412 225.1897 303.6075 11 O Isotropic = 255.2818 Anisotropy = 103.7059 XX= 241.0130 YX= -15.0289 ZX= 26.0688 XY= -31.2617 YY= 275.3107 ZY= -58.5827 XZ= 20.1247 YZ= -36.7469 ZZ= 249.5218 Eigenvalues: 212.0475 229.3789 324.4191 12 O Isotropic = 265.8721 Anisotropy = 91.8618 XX= 239.3086 YX= -1.2117 ZX= -13.2250 XY= -11.8029 YY= 266.0990 ZY= 51.2771 XZ= -26.1331 YZ= 31.7331 ZZ= 292.2088 Eigenvalues: 229.0012 241.5019 327.1133 13 O Isotropic = 321.1513 Anisotropy = 50.2920 XX= 304.6982 YX= 14.5565 ZX= 13.9283 XY= 1.5790 YY= 333.0645 ZY= 17.4849 XZ= 2.6807 YZ= 27.1963 ZZ= 325.6914 Eigenvalues: 301.8025 306.9722 354.6793 14 O Isotropic = 313.9381 Anisotropy = 52.5806 XX= 346.8650 YX= 24.8349 ZX= -2.9563 XY= -2.9845 YY= 289.0805 ZY= 1.3513 XZ= -6.8864 YZ= 27.2694 ZZ= 305.8689 Eigenvalues: 278.7934 314.0291 348.9918 15 O Isotropic = 286.5054 Anisotropy = 68.9269 XX= 297.5261 YX= 17.8303 ZX= -66.2375 XY= 17.6759 YY= 308.4108 ZY= 39.1799 XZ= -26.8744 YZ= 39.9422 ZZ= 253.5793 Eigenvalues: 206.0251 321.0343 332.4567 16 O Isotropic = 194.9161 Anisotropy = 68.5432 XX= 187.7756 YX= 9.8993 ZX= 1.9555 XY= 10.4282 YY= 238.0472 ZY= 9.1642 XZ= -7.1751 YZ= 5.9366 ZZ= 158.9253 Eigenvalues: 157.7724 186.3643 240.6115 17 O Isotropic = 198.8825 Anisotropy = 60.4794 XX= 187.7489 YX= -1.5353 ZX= -9.1101 XY= -6.5480 YY= 172.7355 ZY= 3.7572 XZ= -13.3550 YZ= 6.9395 ZZ= 236.1631 Eigenvalues: 171.6100 185.8353 239.2021 18 O Isotropic = 198.9920 Anisotropy = 77.3028 XX= 178.3719 YX= 23.3883 ZX= 11.8407 XY= 13.1462 YY= 242.1798 ZY= 11.5066 XZ= -5.5401 YZ= 20.0856 ZZ= 176.4243 Eigenvalues: 172.1903 174.2585 250.5272 19 O Isotropic = 9.4399 Anisotropy = 579.3289 XX= -105.3591 YX= 43.0469 ZX= 68.2905 XY= 34.6352 YY= -150.6121 ZY= -250.3544 XZ= 79.3128 YZ= -228.4042 ZZ= 284.2910 Eigenvalues: -281.4094 -85.9300 395.6592 20 O Isotropic = -41.1369 Anisotropy = 655.4435 XX= -140.8216 YX= -141.3002 ZX= 167.2721 XY= -138.9324 YY= 219.1663 ZY= -241.1612 XZ= 172.6343 YZ= -222.0582 ZZ= -201.7555 Eigenvalues: -363.0793 -156.1569 395.8254 21 N Isotropic = 165.6731 Anisotropy = 99.7317 XX= 227.3593 YX= 0.3912 ZX= -3.7678 XY= -49.5179 YY= 96.9858 ZY= -38.7256 XZ= -18.4681 YZ= -39.1813 ZZ= 172.6743 Eigenvalues: 75.7287 189.1297 232.1609 22 N Isotropic = 167.6144 Anisotropy = 106.0047 XX= 123.4257 YX= -10.4342 ZX= 42.5910 XY= 9.3284 YY= 193.5815 ZY= 19.4551 XZ= 87.3805 YZ= 34.1193 ZZ= 185.8360 Eigenvalues: 80.5609 183.9982 238.2842 23 N Isotropic = 191.0595 Anisotropy = 58.2032 XX= 228.1684 YX= -4.1763 ZX= -2.7638 XY= -17.7300 YY= 150.8336 ZY= -28.3386 XZ= -9.5632 YZ= -30.5865 ZZ= 194.1766 Eigenvalues: 134.2518 209.0651 229.8616 24 N Isotropic = 114.9216 Anisotropy = 94.4545 XX= 68.7780 YX= -25.9127 ZX= -10.6081 XY= -2.7735 YY= 121.8743 ZY= -30.5702 XZ= 2.7338 YZ= -42.0049 ZZ= 154.1124 Eigenvalues: 62.9215 103.9520 177.8912 25 N Isotropic = 55.1961 Anisotropy = 303.1753 XX= -3.6408 YX= -47.8775 ZX= -18.4627 XY= -50.2975 YY= -17.7975 ZY= -136.3030 XZ= -11.5606 YZ= -141.0642 ZZ= 187.0268 Eigenvalues: -111.5452 19.8205 257.3130 26 N Isotropic = 43.4325 Anisotropy = 345.6526 XX= -82.8823 YX= 38.6647 ZX= 30.4962 XY= 41.6739 YY= 7.6121 ZY= -134.8201 XZ= 30.6863 YZ= -134.2880 ZZ= 205.5678 Eigenvalues: -122.6980 -20.8720 273.8676 27 N Isotropic = 72.6450 Anisotropy = 313.4517 XX= -1.7612 YX= -4.2061 ZX= 10.2564 XY= -18.0785 YY= 11.9817 ZY= -136.6301 XZ= 0.2470 YZ= -144.8555 ZZ= 207.7145 Eigenvalues: -62.4927 -1.1851 281.6128 28 C Isotropic = 168.2789 Anisotropy = 22.5623 XX= 171.3855 YX= 8.9628 ZX= -4.2900 XY= 4.9114 YY= 171.1066 ZY= -11.4300 XZ= 1.6336 YZ= -13.1341 ZZ= 162.3445 Eigenvalues: 153.1764 168.3398 183.3204 29 C Isotropic = 132.7892 Anisotropy = 25.3227 XX= 144.2376 YX= -8.0396 ZX= 4.0745 XY= -5.5243 YY= 126.1864 ZY= -11.9913 XZ= 3.1475 YZ= -13.0699 ZZ= 127.9437 Eigenvalues: 114.2798 134.4169 149.6710 30 C Isotropic = 182.1043 Anisotropy = 28.2121 XX= 196.0487 YX= 7.7747 ZX= 12.2401 XY= 3.9032 YY= 185.4364 ZY= -7.5940 XZ= 11.3217 YZ= -4.7042 ZZ= 164.8279 Eigenvalues: 158.6504 186.7502 200.9124 31 C Isotropic = 132.0467 Anisotropy = 61.0578 XX= 124.6843 YX= 22.8793 ZX= -0.2746 XY= 22.5960 YY= 136.1961 ZY= -27.5680 XZ= -6.0662 YZ= -31.4619 ZZ= 135.2596 Eigenvalues: 97.6809 125.7073 172.7519 32 C Isotropic = 169.8921 Anisotropy = 41.2633 XX= 190.3765 YX= 8.6852 ZX= 16.8746 XY= -0.4465 YY= 173.9352 ZY= -5.4548 XZ= 20.7396 YZ= -4.6990 ZZ= 145.3646 Eigenvalues: 137.4916 174.7837 197.4010 33 C Isotropic = 170.4593 Anisotropy = 40.5578 XX= 184.3359 YX= 24.1418 ZX= 7.9024 XY= 20.9950 YY= 154.6503 ZY= -7.1475 XZ= 8.3664 YZ= -2.4914 ZZ= 172.3918 Eigenvalues: 140.4014 173.4787 197.4978 34 C Isotropic = 142.0061 Anisotropy = 48.4755 XX= 124.6309 YX= -22.0682 ZX= -7.5639 XY= -12.4831 YY= 165.0410 ZY= 7.7178 XZ= -3.3984 YZ= 10.6013 ZZ= 136.3463 Eigenvalues: 118.0139 133.6812 174.3231 35 C Isotropic = 171.9995 Anisotropy = 47.3818 XX= 187.4129 YX= 20.3786 ZX= 11.9693 XY= 23.8382 YY= 158.2085 ZY= 0.1530 XZ= 15.0977 YZ= -0.7196 ZZ= 170.3770 Eigenvalues: 144.4213 167.9897 203.5873 36 C Isotropic = 188.7344 Anisotropy = 21.2789 XX= 189.2718 YX= -1.4947 ZX= -2.6303 XY= -3.2313 YY= 188.3981 ZY= 12.3379 XZ= -0.7373 YZ= 15.3715 ZZ= 188.5331 Eigenvalues: 174.5942 188.6885 202.9203 37 C Isotropic = 184.3527 Anisotropy = 31.7093 XX= 188.1117 YX= -17.8892 ZX= -1.0880 XY= -15.7276 YY= 188.6675 ZY= 6.2193 XZ= 1.7067 YZ= 2.5361 ZZ= 176.2788 Eigenvalues: 169.8344 177.7314 205.4922 38 C Isotropic = 119.6798 Anisotropy = 33.1717 XX= 113.8610 YX= 7.0233 ZX= -3.7942 XY= 15.2558 YY= 132.6183 ZY= 14.7070 XZ= -8.0726 YZ= 13.0398 ZZ= 112.5602 Eigenvalues: 98.0890 119.1562 141.7943 39 C Isotropic = 127.6677 Anisotropy = 40.8657 XX= 131.6813 YX= -4.6579 ZX= -23.7436 XY= 3.0897 YY= 127.3143 ZY= 4.9875 XZ= -29.8373 YZ= -5.8790 ZZ= 124.0075 Eigenvalues: 100.7534 127.3383 154.9115 40 C Isotropic = 132.0724 Anisotropy = 31.9613 XX= 126.8208 YX= 10.8645 ZX= -12.5531 XY= -2.9475 YY= 147.5993 ZY= 12.8063 XZ= -15.7431 YZ= 13.7551 ZZ= 121.7971 Eigenvalues: 105.9645 136.8728 153.3799 41 C Isotropic = 133.7922 Anisotropy = 29.2497 XX= 142.6987 YX= -7.4671 ZX= 10.2281 XY= -9.9103 YY= 140.6971 ZY= -1.5771 XZ= 14.8584 YZ= 0.9987 ZZ= 117.9806 Eigenvalues: 112.3704 135.7141 153.2920 42 C Isotropic = 51.9875 Anisotropy = 107.9510 XX= -12.5465 YX= -17.7061 ZX= 11.8523 XY= -7.4148 YY= 61.7818 ZY= -27.6571 XZ= 14.3628 YZ= -32.3609 ZZ= 106.7272 Eigenvalues: -15.2073 47.2150 123.9548 43 C Isotropic = 58.6620 Anisotropy = 98.0404 XX= 40.8171 YX= -46.3809 ZX= -17.6174 XY= -48.1801 YY= 78.2077 ZY= -46.4478 XZ= -29.5857 YZ= -48.0158 ZZ= 56.9613 Eigenvalues: -20.6124 72.5762 124.0223 44 C Isotropic = 70.7750 Anisotropy = 130.6904 XX= 27.3100 YX= -13.5511 ZX= -3.5563 XY= 11.0062 YY= 53.6989 ZY= -53.1046 XZ= 9.1504 YZ= -51.9836 ZZ= 131.3162 Eigenvalues: 27.0848 27.3383 157.9019 45 C Isotropic = 76.0517 Anisotropy = 108.0110 XX= 45.0855 YX= -12.5697 ZX= -4.5832 XY= -30.2988 YY= 57.5010 ZY= -45.6367 XZ= -16.0533 YZ= -44.6199 ZZ= 125.5686 Eigenvalues: 15.7345 64.3616 148.0590 46 C Isotropic = 100.7255 Anisotropy = 89.3498 XX= 73.5402 YX= -0.1331 ZX= 2.1229 XY= -6.6563 YY= 88.5382 ZY= -37.2633 XZ= 0.8505 YZ= -38.6332 ZZ= 140.0980 Eigenvalues: 67.5425 74.3419 160.2920 47 C Isotropic = 83.5931 Anisotropy = 88.9510 XX= 87.3693 YX= 3.9332 ZX= 1.5229 XY= 10.2880 YY= 47.1619 ZY= -48.5142 XZ= 4.5231 YZ= -52.4793 ZZ= 116.2481 Eigenvalues: 19.6483 88.2373 142.8938 48 C Isotropic = 71.1125 Anisotropy = 118.3619 XX= 62.3072 YX= 17.0406 ZX= 11.7363 XY= 6.0183 YY= 32.2980 ZY= -60.2366 XZ= 5.1925 YZ= -61.0011 ZZ= 118.7321 Eigenvalues: -2.0347 65.3517 150.0204 49 H Isotropic = 29.5601 Anisotropy = 16.4202 XX= 35.0953 YX= -6.2388 ZX= 5.0347 XY= -4.6919 YY= 30.3377 ZY= -2.3860 XZ= 4.9671 YZ= -2.8441 ZZ= 23.2474 Eigenvalues: 21.3682 26.8053 40.5069 50 H Isotropic = 26.4056 Anisotropy = 18.1072 XX= 32.6319 YX= -4.0405 ZX= -6.2184 XY= -3.9383 YY= 17.4393 ZY= 2.8179 XZ= -6.3219 YZ= 2.4389 ZZ= 29.1456 Eigenvalues: 16.3471 24.3927 38.4771 51 H Isotropic = 25.4325 Anisotropy = 18.7831 XX= 29.6657 YX= -6.2472 ZX= 1.4879 XY= -6.3395 YY= 33.1341 ZY= 2.1741 XZ= 1.0980 YZ= 1.8157 ZZ= 13.4979 Eigenvalues: 13.0485 25.2945 37.9546 52 H Isotropic = 28.7669 Anisotropy = 17.5690 XX= 25.9738 YX= -0.3474 ZX= 6.8531 XY= -0.4529 YY= 23.3412 ZY= 2.6680 XZ= 6.7948 YZ= 2.1176 ZZ= 36.9856 Eigenvalues: 21.5124 24.3087 40.4796 53 H Isotropic = 29.2582 Anisotropy = 19.3165 XX= 34.9878 YX= 3.0267 ZX= -8.9063 XY= 3.2011 YY= 23.4578 ZY= -2.0430 XZ= -8.8473 YZ= -1.3385 ZZ= 29.3291 Eigenvalues: 22.3547 23.2841 42.1359 54 H Isotropic = 25.8379 Anisotropy = 28.8524 XX= 24.9535 YX= -8.5195 ZX= -3.8966 XY= -9.3017 YY= 33.3412 ZY= 11.2109 XZ= -5.4213 YZ= 12.4385 ZZ= 19.2190 Eigenvalues: 12.4940 19.9470 45.0729 55 H Isotropic = 26.0776 Anisotropy = 28.1956 XX= 40.2114 YX= 9.2494 ZX= -2.3776 XY= 8.9714 YY= 27.0224 ZY= 3.7570 XZ= -2.9045 YZ= 3.9310 ZZ= 10.9990 Eigenvalues: 9.3465 24.0115 44.8746 56 H Isotropic = 27.2076 Anisotropy = 6.3336 XX= 29.8998 YX= 2.3222 ZX= -2.5389 XY= -0.1503 YY= 28.5402 ZY= 4.6692 XZ= -2.7704 YZ= 4.6546 ZZ= 23.1829 Eigenvalues: 19.6927 30.5001 31.4300 57 H Isotropic = 27.5824 Anisotropy = 7.3958 XX= 31.9218 YX= 2.0983 ZX= -2.4054 XY= 2.2012 YY= 21.9367 ZY= 2.5185 XZ= -0.2105 YZ= 4.1579 ZZ= 28.8886 Eigenvalues: 20.0724 30.1617 32.5129 58 H Isotropic = 27.2722 Anisotropy = 14.7542 XX= 33.0290 YX= 6.2187 ZX= 2.5826 XY= 4.4112 YY= 27.8668 ZY= 3.0015 XZ= 1.8944 YZ= 2.9390 ZZ= 20.9208 Eigenvalues: 19.8169 24.8914 37.1083 59 H Isotropic = 23.0554 Anisotropy = 20.9683 XX= 25.4604 YX= -5.8431 ZX= -3.3019 XY= -5.2473 YY= 30.5869 ZY= 8.2517 XZ= -2.6236 YZ= 7.6472 ZZ= 13.1189 Eigenvalues: 10.0009 22.1311 37.0343 60 H Isotropic = 28.5377 Anisotropy = 5.8807 XX= 29.5862 YX= -1.7453 ZX= -2.3750 XY= -1.0089 YY= 26.0592 ZY= 1.4623 XZ= -1.7524 YZ= 1.3677 ZZ= 29.9678 Eigenvalues: 25.4489 27.7061 32.4582 61 H Isotropic = 29.1675 Anisotropy = 8.1651 XX= 30.3658 YX= -0.0807 ZX= 2.8347 XY= -1.4651 YY= 30.2523 ZY= 6.0679 XZ= 2.3135 YZ= 5.0686 ZZ= 26.8843 Eigenvalues: 21.9827 30.9088 34.6109 62 H Isotropic = 29.8522 Anisotropy = 8.8307 XX= 31.4509 YX= 3.2637 ZX= -0.3615 XY= 4.2997 YY= 27.3024 ZY= -5.5666 XZ= 0.5351 YZ= -4.6216 ZZ= 30.8033 Eigenvalues: 22.5217 31.2956 35.7394 63 H Isotropic = 27.6221 Anisotropy = 4.8491 XX= 25.3262 YX= 3.5997 ZX= -0.3816 XY= 3.6271 YY= 26.8333 ZY= 0.1799 XZ= -0.8029 YZ= 1.3438 ZZ= 30.7067 Eigenvalues: 22.2836 29.7278 30.8548 64 H Isotropic = 27.0426 Anisotropy = 8.7324 XX= 31.2650 YX= 1.5648 ZX= -2.3566 XY= 0.8570 YY= 28.1705 ZY= -3.5293 XZ= -0.7163 YZ= -6.2468 ZZ= 21.6925 Eigenvalues: 19.0168 29.2469 32.8642 65 H Isotropic = 29.4602 Anisotropy = 8.4377 XX= 30.7660 YX= -0.6381 ZX= 1.7149 XY= -1.2913 YY= 32.2370 ZY= 6.1877 XZ= 1.8109 YZ= 4.3292 ZZ= 25.3777 Eigenvalues: 22.0651 31.2301 35.0853 66 H Isotropic = 28.1716 Anisotropy = 6.2850 XX= 28.9981 YX= 2.5394 ZX= 0.6566 XY= 3.8818 YY= 26.6298 ZY= -4.3084 XZ= 1.3468 YZ= -3.4252 ZZ= 28.8868 Eigenvalues: 22.2188 29.9343 32.3616 67 H Isotropic = 28.3926 Anisotropy = 11.0431 XX= 33.6732 YX= 0.9801 ZX= -3.1481 XY= 1.9989 YY= 22.2411 ZY= 2.2745 XZ= -4.1967 YZ= 3.7502 ZZ= 29.2635 Eigenvalues: 20.5437 28.8795 35.7547 68 H Isotropic = 28.2437 Anisotropy = 6.3107 XX= 28.9082 YX= 2.3806 ZX= 1.7800 XY= 0.8631 YY= 30.4104 ZY= -3.3197 XZ= 1.1864 YZ= -3.8104 ZZ= 25.4125 Eigenvalues: 22.8476 29.4327 32.4508 69 H Isotropic = 28.2654 Anisotropy = 7.9246 XX= 26.2114 YX= -2.4127 ZX= 1.4347 XY= -0.5035 YY= 33.2583 ZY= 0.7898 XZ= 2.3397 YZ= 0.0794 ZZ= 25.3266 Eigenvalues: 23.6655 27.5823 33.5485 70 H Isotropic = 27.9533 Anisotropy = 6.8431 XX= 27.5074 YX= -2.7572 ZX= -4.3327 XY= -2.9965 YY= 29.5483 ZY= -1.0514 XZ= -5.3502 YZ= -2.1829 ZZ= 26.8042 Eigenvalues: 21.1167 30.2278 32.5154 71 H Isotropic = 29.9058 Anisotropy = 5.0962 XX= 30.5808 YX= 1.8348 ZX= 2.6278 XY= 1.2761 YY= 32.0404 ZY= -1.9430 XZ= 2.5051 YZ= -3.3706 ZZ= 27.0962 Eigenvalues: 24.4841 31.9301 33.3033 72 H Isotropic = 29.5736 Anisotropy = 7.6691 XX= 34.4855 YX= -0.2197 ZX= 0.1007 XY= 0.8103 YY= 24.8221 ZY= 2.4915 XZ= 1.4772 YZ= 4.2426 ZZ= 29.4133 Eigenvalues: 23.0415 30.9930 34.6864 73 H Isotropic = 31.2020 Anisotropy = 11.2002 XX= 30.5196 YX= -3.3783 ZX= -3.6740 XY= -2.6809 YY= 33.4613 ZY= 5.3151 XZ= -2.7031 YZ= 3.5954 ZZ= 29.6252 Eigenvalues: 26.2819 28.6554 38.6688 74 H Isotropic = 30.5449 Anisotropy = 12.8456 XX= 31.6333 YX= -5.2200 ZX= -1.4324 XY= -5.7308 YY= 35.0848 ZY= 0.2951 XZ= -0.8949 YZ= -1.1368 ZZ= 24.9165 Eigenvalues: 24.4617 28.0644 39.1087 75 H Isotropic = 30.3999 Anisotropy = 10.3692 XX= 29.6191 YX= 4.1908 ZX= -3.6080 XY= 3.9475 YY= 28.9010 ZY= -2.3054 XZ= -2.9495 YZ= -3.2274 ZZ= 32.6796 Eigenvalues: 25.1693 28.7176 37.3127 76 H Isotropic = 31.5699 Anisotropy = 9.6253 XX= 34.0064 YX= 4.1345 ZX= 2.0040 XY= 4.0128 YY= 30.3210 ZY= 2.4687 XZ= 2.6845 YZ= 2.0630 ZZ= 30.3824 Eigenvalues: 27.4697 29.2533 37.9868 77 H Isotropic = 30.1062 Anisotropy = 8.9060 XX= 30.5147 YX= -1.4532 ZX= -0.5669 XY= -0.6201 YY= 31.6731 ZY= -5.5311 XZ= -0.5937 YZ= -6.1389 ZZ= 28.1307 Eigenvalues: 23.6329 30.6421 36.0435 78 H Isotropic = 31.2485 Anisotropy = 10.5690 XX= 37.7661 YX= 1.8140 ZX= 1.4910 XY= 1.4336 YY= 29.9401 ZY= -0.6175 XZ= 2.1218 YZ= -1.4417 ZZ= 26.0392 Eigenvalues: 25.4039 30.0470 38.2944 79 H Isotropic = 25.9787 Anisotropy = 5.4844 XX= 27.9903 YX= 0.7465 ZX= 0.6594 XY= -1.2839 YY= 25.7221 ZY= -3.3345 XZ= 2.7625 YZ= -3.6030 ZZ= 24.2237 Eigenvalues: 21.2177 27.0835 29.6350 80 H Isotropic = 26.5851 Anisotropy = 9.7283 XX= 32.8799 YX= 0.5130 ZX= 2.4043 XY= 0.2482 YY= 26.3364 ZY= 1.0978 XZ= 0.3947 YZ= 0.6716 ZZ= 20.5390 Eigenvalues: 20.2666 26.4181 33.0706 81 H Isotropic = 27.8324 Anisotropy = 1.6698 XX= 28.2373 YX= 0.3329 ZX= 1.6509 XY= 0.4470 YY= 28.5731 ZY= -1.1896 XZ= -0.4830 YZ= 1.6062 ZZ= 26.6868 Eigenvalues: 26.4887 28.0629 28.9456 82 H Isotropic = 27.6691 Anisotropy = 4.5064 XX= 29.9250 YX= -2.5960 ZX= 0.3248 XY= -1.7681 YY= 24.0692 ZY= -2.4775 XZ= -1.8004 YZ= -0.8762 ZZ= 29.0129 Eigenvalues: 22.8090 29.5248 30.6733 83 H Isotropic = 23.8041 Anisotropy = 7.7100 XX= 28.1577 YX= -0.1211 ZX= -1.6380 XY= -1.7970 YY= 24.7542 ZY= 2.0336 XZ= -2.2747 YZ= 1.4027 ZZ= 18.5002 Eigenvalues: 17.7876 24.6805 28.9441 84 H Isotropic = 23.3478 Anisotropy = 7.1830 XX= 24.9458 YX= 0.6357 ZX= -0.1833 XY= 0.5612 YY= 26.2679 ZY= 4.0660 XZ= -0.0261 YZ= 4.0576 ZZ= 18.8295 Eigenvalues: 17.0270 24.8799 28.1364 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) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -88.53388 -76.95743 -76.95444 -76.93862 -19.18374 Alpha occ. eigenvalues -- -19.18269 -19.17521 -19.16978 -19.16357 -19.16310 Alpha occ. eigenvalues -- -19.16151 -19.16011 -19.15975 -19.11347 -19.10382 Alpha occ. eigenvalues -- -19.10326 -19.09721 -19.09674 -19.09602 -19.08456 Alpha occ. eigenvalues -- -14.41611 -14.37238 -14.36344 -14.34858 -14.34482 Alpha occ. eigenvalues -- -14.34417 -14.32500 -10.29851 -10.29665 -10.29199 Alpha occ. eigenvalues -- -10.28430 -10.27735 -10.27395 -10.27254 -10.26967 Alpha occ. eigenvalues -- -10.26446 -10.26088 -10.25685 -10.25245 -10.24545 Alpha occ. eigenvalues -- -10.23287 -10.23284 -10.22867 -10.21957 -10.20778 Alpha occ. eigenvalues -- -10.20337 -10.17711 -10.16565 -7.99139 -6.74906 Alpha occ. eigenvalues -- -6.74581 -6.73137 -5.92493 -5.92113 -5.91336 Alpha occ. eigenvalues -- -4.88252 -4.88125 -4.88030 -4.87980 -4.87790 Alpha occ. eigenvalues -- -4.87662 -4.86391 -4.86381 -4.86293 -1.16373 Alpha occ. eigenvalues -- -1.14656 -1.13405 -1.12823 -1.10319 -1.09936 Alpha occ. eigenvalues -- -1.09110 -1.09106 -1.08250 -1.07838 -1.07327 Alpha occ. eigenvalues -- -1.06611 -1.05501 -1.04161 -1.03931 -1.01962 Alpha occ. eigenvalues -- -1.00748 -1.00030 -0.98640 -0.97478 -0.96790 Alpha occ. eigenvalues -- -0.95092 -0.91055 -0.86048 -0.85255 -0.83762 Alpha occ. eigenvalues -- -0.81794 -0.81646 -0.81065 -0.75973 -0.75641 Alpha occ. eigenvalues -- -0.74173 -0.72620 -0.71537 -0.70741 -0.69504 Alpha occ. eigenvalues -- -0.68753 -0.68292 -0.67869 -0.65649 -0.64469 Alpha occ. eigenvalues -- -0.63748 -0.62981 -0.62418 -0.62019 -0.61252 Alpha occ. eigenvalues -- -0.60659 -0.59758 -0.58735 -0.58006 -0.57994 Alpha occ. eigenvalues -- -0.57321 -0.56516 -0.55886 -0.55237 -0.55160 Alpha occ. eigenvalues -- -0.54880 -0.54122 -0.53501 -0.52815 -0.52276 Alpha occ. eigenvalues -- -0.51742 -0.51128 -0.50827 -0.50301 -0.49894 Alpha occ. eigenvalues -- -0.49717 -0.49307 -0.49176 -0.48359 -0.48203 Alpha occ. eigenvalues -- -0.47726 -0.47384 -0.47138 -0.46861 -0.46698 Alpha occ. eigenvalues -- -0.46403 -0.46301 -0.45979 -0.45696 -0.45304 Alpha occ. eigenvalues -- -0.44584 -0.43817 -0.43783 -0.43281 -0.43072 Alpha occ. eigenvalues -- -0.42926 -0.41891 -0.41373 -0.41324 -0.40954 Alpha occ. eigenvalues -- -0.40793 -0.40530 -0.39714 -0.39593 -0.39430 Alpha occ. eigenvalues -- -0.39173 -0.39057 -0.38881 -0.38620 -0.38220 Alpha occ. eigenvalues -- -0.38195 -0.37586 -0.37321 -0.36760 -0.36671 Alpha occ. eigenvalues -- -0.36619 -0.36222 -0.35948 -0.35352 -0.34978 Alpha occ. eigenvalues -- -0.34880 -0.34636 -0.34506 -0.34006 -0.33712 Alpha occ. eigenvalues -- -0.32787 -0.32500 -0.32234 -0.31665 -0.31510 Alpha occ. eigenvalues -- -0.30764 -0.30671 -0.30505 -0.30178 -0.29803 Alpha occ. eigenvalues -- -0.29362 -0.28853 -0.28282 -0.27402 -0.27299 Alpha occ. eigenvalues -- -0.26787 -0.26596 -0.25855 -0.25314 -0.23854 Alpha virt. eigenvalues -- -0.02592 0.00153 0.01064 0.02106 0.03466 Alpha virt. eigenvalues -- 0.03635 0.03822 0.05129 0.06977 0.07418 Alpha virt. eigenvalues -- 0.07603 0.08191 0.08561 0.09159 0.09727 Alpha virt. eigenvalues -- 0.09898 0.10855 0.11122 0.11834 0.12614 Alpha virt. eigenvalues -- 0.13033 0.13114 0.13496 0.13880 0.13996 Alpha virt. eigenvalues -- 0.14588 0.14929 0.15175 0.15276 0.15438 Alpha virt. eigenvalues -- 0.15582 0.16061 0.16111 0.16429 0.16642 Alpha virt. eigenvalues -- 0.16966 0.17084 0.17404 0.17619 0.17735 Alpha virt. eigenvalues -- 0.17968 0.18041 0.18312 0.18564 0.19248 Alpha virt. eigenvalues -- 0.19437 0.19814 0.20386 0.20774 0.20796 Alpha virt. eigenvalues -- 0.21396 0.21530 0.21836 0.22086 0.22329 Alpha virt. eigenvalues -- 0.22583 0.22856 0.23057 0.23517 0.23851 Alpha virt. eigenvalues -- 0.23943 0.24522 0.24673 0.24820 0.25405 Alpha virt. eigenvalues -- 0.25931 0.26131 0.26280 0.26489 0.27048 Alpha virt. eigenvalues -- 0.27428 0.27545 0.28712 0.29364 0.29979 Alpha virt. eigenvalues -- 0.30157 0.31340 0.31855 0.32201 0.33304 Alpha virt. eigenvalues -- 0.34998 0.36089 0.37150 0.39175 0.40215 Alpha virt. eigenvalues -- 0.42099 0.42304 0.43612 0.44376 0.45311 Alpha virt. eigenvalues -- 0.45590 0.45754 0.45961 0.47886 0.47978 Alpha virt. eigenvalues -- 0.48796 0.49589 0.50098 0.52042 0.52179 Alpha virt. eigenvalues -- 0.53500 0.53694 0.54269 0.54449 0.55177 Alpha virt. eigenvalues -- 0.56016 0.56671 0.57267 0.60699 0.63061 Alpha virt. eigenvalues -- 0.63312 0.63647 0.64702 0.64918 0.65541 Alpha virt. eigenvalues -- 0.65909 0.66052 0.66310 0.66498 0.66651 Alpha virt. eigenvalues -- 0.67699 0.68297 0.68995 0.69360 0.69945 Alpha virt. eigenvalues -- 0.69978 0.71283 0.72242 0.72538 0.72610 Alpha virt. eigenvalues -- 0.72980 0.73243 0.73598 0.73868 0.74449 Alpha virt. eigenvalues -- 0.74991 0.75696 0.75738 0.76013 0.76674 Alpha virt. eigenvalues -- 0.76735 0.77811 0.78240 0.78515 0.78794 Alpha virt. eigenvalues -- 0.79073 0.79587 0.80619 0.80759 0.80911 Alpha virt. eigenvalues -- 0.82412 0.82798 0.83284 0.83965 0.84285 Alpha virt. eigenvalues -- 0.84961 0.85379 0.86875 0.87572 0.88006 Alpha virt. eigenvalues -- 0.89093 0.89467 0.90396 0.90801 0.91304 Alpha virt. eigenvalues -- 0.91977 0.92495 0.93088 0.93456 0.93833 Alpha virt. eigenvalues -- 0.93898 0.94037 0.95103 0.95327 0.95789 Alpha virt. eigenvalues -- 0.96289 0.96521 0.96686 0.97196 0.98987 Alpha virt. eigenvalues -- 0.99374 1.00058 1.00172 1.00657 1.02307 Alpha virt. eigenvalues -- 1.02580 1.02956 1.03588 1.03732 1.03927 Alpha virt. eigenvalues -- 1.04321 1.04562 1.05278 1.05548 1.06019 Alpha virt. eigenvalues -- 1.06251 1.06400 1.07210 1.07550 1.07904 Alpha virt. eigenvalues -- 1.08178 1.08487 1.08811 1.09059 1.09212 Alpha virt. eigenvalues -- 1.09795 1.10266 1.10791 1.11307 1.11969 Alpha virt. eigenvalues -- 1.12132 1.12524 1.12766 1.13277 1.13881 Alpha virt. eigenvalues -- 1.14060 1.14570 1.15162 1.16458 1.16742 Alpha virt. eigenvalues -- 1.17377 1.18026 1.18203 1.19403 1.19583 Alpha virt. eigenvalues -- 1.21022 1.23531 1.24466 1.25537 1.26196 Alpha virt. eigenvalues -- 1.28160 1.28985 1.30030 1.32191 1.33250 Alpha virt. eigenvalues -- 1.33998 1.35691 1.37344 1.38066 1.39389 Alpha virt. eigenvalues -- 1.41281 1.42249 1.46204 1.46438 1.47555 Alpha virt. eigenvalues -- 1.47716 1.48322 1.48393 1.50123 1.50165 Alpha virt. eigenvalues -- 1.51116 1.52100 1.52912 1.53117 1.53996 Alpha virt. eigenvalues -- 1.54340 1.55148 1.55369 1.57538 1.58014 Alpha virt. eigenvalues -- 1.58425 1.58846 1.59121 1.60136 1.60533 Alpha virt. eigenvalues -- 1.60756 1.61052 1.61442 1.61911 1.62368 Alpha virt. eigenvalues -- 1.63132 1.63850 1.64413 1.64640 1.65993 Alpha virt. eigenvalues -- 1.66330 1.66989 1.67322 1.67766 1.68292 Alpha virt. eigenvalues -- 1.68981 1.69945 1.71143 1.71283 1.71789 Alpha virt. eigenvalues -- 1.72819 1.73410 1.74288 1.75106 1.76464 Alpha virt. eigenvalues -- 1.77383 1.78289 1.79189 1.80667 1.82204 Alpha virt. eigenvalues -- 1.82546 1.83010 1.85719 1.86730 1.88135 Alpha virt. eigenvalues -- 1.89121 1.91585 1.92331 1.92907 1.94032 Alpha virt. eigenvalues -- 1.95736 1.96089 1.97001 1.97673 1.98072 Alpha virt. eigenvalues -- 1.98414 1.99149 1.99965 2.01222 2.01812 Alpha virt. eigenvalues -- 2.02423 2.02905 2.04546 2.04947 2.05491 Alpha virt. eigenvalues -- 2.05950 2.06497 2.06697 2.06837 2.07642 Alpha virt. eigenvalues -- 2.08733 2.09435 2.09467 2.09603 2.10452 Alpha virt. eigenvalues -- 2.10853 2.12122 2.12531 2.14645 2.14919 Alpha virt. eigenvalues -- 2.15768 2.17165 2.17303 2.17762 2.18457 Alpha virt. eigenvalues -- 2.18639 2.19195 2.19871 2.20459 2.20888 Alpha virt. eigenvalues -- 2.22062 2.23005 2.23262 2.23901 2.24298 Alpha virt. eigenvalues -- 2.24831 2.26387 2.27085 2.27542 2.27911 Alpha virt. eigenvalues -- 2.28760 2.29062 2.31483 2.31554 2.34108 Alpha virt. eigenvalues -- 2.37272 2.37783 2.38347 2.39040 2.39263 Alpha virt. eigenvalues -- 2.39948 2.40528 2.41098 2.41435 2.42268 Alpha virt. eigenvalues -- 2.42613 2.42959 2.43800 2.44359 2.45510 Alpha virt. eigenvalues -- 2.47199 2.48179 2.48906 2.50430 2.50797 Alpha virt. eigenvalues -- 2.52155 2.53344 2.53401 2.54300 2.55026 Alpha virt. eigenvalues -- 2.56151 2.56443 2.56841 2.58261 2.58594 Alpha virt. eigenvalues -- 2.58959 2.60111 2.62318 2.62655 2.63984 Alpha virt. eigenvalues -- 2.64481 2.66756 2.68110 2.68465 2.69124 Alpha virt. eigenvalues -- 2.69771 2.71784 2.72314 2.72413 2.73073 Alpha virt. eigenvalues -- 2.74208 2.74647 2.74950 2.75335 2.75652 Alpha virt. eigenvalues -- 2.75995 2.76335 2.76735 2.77827 2.79498 Alpha virt. eigenvalues -- 2.81713 2.82144 2.83282 2.84112 2.85840 Alpha virt. eigenvalues -- 2.86457 2.86796 2.89160 2.90040 2.90413 Alpha virt. eigenvalues -- 2.91465 2.92565 2.95400 2.96454 2.99141 Alpha virt. eigenvalues -- 3.02370 3.04711 3.06509 3.08305 3.09477 Alpha virt. eigenvalues -- 3.12580 3.17754 3.18908 3.19907 3.21839 Alpha virt. eigenvalues -- 3.28135 3.31224 3.32279 3.35849 3.37920 Alpha virt. eigenvalues -- 3.41572 3.44682 3.46103 3.47288 3.48232 Alpha virt. eigenvalues -- 3.57037 3.62665 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 S -0.040729 2 P 1.255961 3 P 1.236994 4 P 1.176285 5 O -0.634636 6 O -0.561479 7 O -0.548011 8 O -0.541688 9 O -0.503913 10 O -0.496121 11 O -0.486350 12 O -0.495673 13 O -0.508800 14 O -0.490874 15 O -0.523160 16 O -0.524300 17 O -0.540780 18 O -0.520088 19 O -0.560323 20 O -0.524524 21 N -0.655076 22 N -0.651082 23 N -0.642695 24 N -0.849305 25 N -0.679046 26 N -0.644779 27 N -0.696465 28 C -0.379851 29 C 0.115142 30 C -0.474279 31 C 0.062077 32 C -0.121130 33 C -0.093239 34 C -0.012229 35 C -0.393561 36 C -0.364054 37 C -0.340740 38 C 0.344047 39 C 0.020770 40 C 0.083551 41 C 0.009658 42 C 0.709322 43 C 0.673598 44 C 0.649669 45 C 0.693504 46 C 0.198998 47 C 0.427845 48 C 0.314412 49 H 0.107403 50 H 0.305356 51 H 0.311480 52 H 0.301896 53 H 0.298466 54 H 0.283951 55 H 0.279967 56 H 0.257568 57 H 0.248242 58 H 0.251384 59 H 0.274280 60 H 0.157166 61 H 0.211426 62 H 0.182119 63 H 0.180322 64 H 0.189298 65 H 0.179962 66 H 0.213475 67 H 0.198801 68 H 0.200125 69 H 0.179074 70 H 0.191028 71 H 0.199401 72 H 0.171219 73 H 0.130877 74 H 0.152495 75 H 0.169816 76 H 0.142295 77 H 0.179611 78 H 0.135379 79 H 0.225692 80 H 0.245997 81 H 0.163218 82 H 0.194604 83 H 0.227158 84 H 0.186597 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 S 0.066675 2 P 1.255961 3 P 1.236994 4 P 1.176285 5 O -0.634636 6 O -0.561479 7 O -0.548011 8 O -0.541688 9 O -0.198557 10 O -0.184641 11 O -0.184454 12 O -0.197208 13 O -0.224850 14 O -0.210907 15 O -0.523160 16 O -0.524300 17 O -0.540780 18 O -0.520088 19 O -0.560323 20 O -0.524524 21 N -0.397508 22 N -0.402840 23 N -0.117031 24 N -0.849305 25 N -0.679046 26 N -0.644779 27 N -0.696465 28 C -0.379851 29 C 0.272307 30 C -0.080735 31 C 0.431697 32 C 0.272307 33 C 0.305687 34 C 0.357873 35 C -0.022942 36 C 0.100552 37 C 0.105128 38 C 0.569739 39 C 0.266767 40 C 0.246768 41 C 0.204262 42 C 0.709322 43 C 0.673598 44 C 0.649669 45 C 0.693504 46 C 0.198998 47 C 0.655003 48 C 0.501009 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 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 55367.8771 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.1332 Y= -0.1097 Z= -1.6108 Tot= 1.9725 1\1\GINC-CHAROLAIS\SP\RPBE1PBE\3-21G**\C21H36N7O16P3S1\MILO\21-Oct-200 6\0\\#T PBE1PBE/3-21G** GUESS=READ GEOM=CHECKPOINT NMR\\CoA_3312\\0,1\ S,0,-1.2695761033,7.7760900172,-9.5471331222\P,0,-1.4688328151,-3.9075 655463,-1.3011236643\P,0,-1.5553146546,-4.1521587639,1.4465270505\P,0, 0.1461608716,-2.4436779305,7.8867162986\O,0,-0.7415086131,-3.544869545 1,0.1414882428\O,0,-0.5143302067,-3.3346587638,-2.4122566536\O,0,-0.67 61455767,-3.693557954,2.6876694919\O,0,0.404788556,-1.3512022841,6.738 1608692\O,0,-2.7472257518,-2.9430845451,-1.3341273406\O,0,-1.265513301 3,-5.7129878949,1.3814299331\O,0,1.3476769859,-2.1230586994,8.90582892 64\O,0,-1.1491219557,-1.8268858044,8.6209040643\O,0,2.3818416061,-0.39 69812161,-1.7295604378\O,0,-0.1453671495,1.1206452153,5.7720719176\O,0 ,0.9828624495,-1.6523047231,3.7882859583\O,0,-1.7391231649,-5.36765847 82,-1.3636149556\O,0,-2.9644804166,-3.6749568433,1.4157620056\O,0,0.02 97914402,-3.8560702254,7.4558159197\O,0,1.4537768358,2.0020995369,-2.8 402033209\O,0,1.5787222471,4.3994428209,-7.6076564448\N,0,2.0239413007 ,1.1935854034,-4.874235755\N,0,-0.2778666304,5.1734579232,-6.546292572 5\N,0,0.9163589883,3.7028562137,-0.5285398879\N,0,0.9983424488,0.44836 10226,2.7692124556\N,0,1.3164337639,0.8389858993,0.5788370971\N,0,0.41 88632975,4.2858532837,1.6610678143\N,0,0.4081846597,2.7161912053,3.491 2088693\C,0,0.3926034838,-1.116533683,-3.0413274385\C,0,1.7910176071,- 0.3971037638,-3.0034721544\C,0,-1.1112228837,6.1608191686,-8.665906055 \C,0,0.6155251583,-2.422831778,-2.254604981\C,0,-0.3782903563,6.391969 4605,-7.3383987705\C,0,2.0301225463,2.4968387751,-5.5318144339\C,0,-1. 2072689756,-2.7239981275,3.6246767833\C,0,0.6226395152,2.9886456728,-5 .8996212815\C,0,-0.7111195994,-0.2774982512,-2.3721472801\C,0,0.003561 1559,-1.4415304002,-4.4952305588\C,0,0.992059296,-0.2657986906,4.05244 48195\C,0,-0.0613436577,-2.3079270246,4.5377158022\C,0,-0.2684960687,0 .0475576391,4.8987032107\C,0,-0.4892816272,-1.2918207814,5.6119587445\ C,0,1.7371813384,1.0396208909,-3.5579682091\C,0,0.7000719932,4.2450890 395,-6.7659108142\C,0,0.7690856913,3.3430003526,0.7553500399\C,0,0.766 2950804,1.7966687809,2.5764262129\C,0,0.9645113898,2.0171400611,1.2129 148098\C,0,1.3339286278,-0.0632556047,1.5353476234\C,0,0.2619609951,3. 9287807402,2.9376687977\H,0,-1.8027377227,7.2775160574,-10.682373401\H ,0,-3.2603768841,-3.0756160665,-0.5016471275\H,0,-1.4383504027,-6.0250 657772,0.4577252885\H,0,2.0598431443,-2.7761031259,8.8027055859\H,0,-1 .6085815313,-2.5097892899,9.1377554499\H,0,1.9402993557,0.2550713466,- 1.1347526278\H,0,-0.0071241358,1.9120682456,5.1991300764\H,0,2.2732752 293,0.3772139834,-5.4140960699\H,0,-1.0038599162,4.9691007938,-5.87445 76097\H,0,0.7597750066,4.6714197996,-0.7651517038\H,0,1.1454923443,3.0 335347877,-1.260483061\H,0,2.4676393921,-0.9869772473,-3.6382587972\H, 0,-0.5335143008,5.4615065956,-9.2745618156\H,0,-2.1060445247,5.7436551 714,-8.4819683059\H,0,1.4759556603,-2.973004283,-2.6454324695\H,0,0.77 89711017,-2.2250899649,-1.1974567514\H,0,-0.8966368241,7.1472929835,-6 .7386915143\H,0,0.6363828211,6.7469770578,-7.5357299511\H,0,2.63616824 79,2.4290366051,-6.4369083126\H,0,2.5090570454,3.2133964796,-4.8586122 378\H,0,-1.623039571,-1.8734820213,3.0778573505\H,0,-2.0028352493,-3.1 961191922,4.2089930431\H,0,0.1088406021,2.2127698041,-6.4832987057\H,0 ,0.0377510681,3.1545377522,-4.9887979624\H,0,0.7705935838,-2.049244136 8,-4.9936747029\H,0,-0.4255535728,0.0219488314,-1.3587423848\H,0,-1.64 11687574,-0.8500396339,-2.3112628267\H,0,-0.9129550662,0.6350204914,-2 .941633031\H,0,-0.9320952339,-2.006288421,-4.5227702033\H,0,-0.1415053 124,-0.525793911,-5.0777525838\H,0,1.8944752528,0.0084277154,4.6119369 977\H,0,0.3690222265,-3.2010350745,4.9959162865\H,0,-1.1121645651,0.17 70754089,4.1984631131\H,0,-1.5220439302,-1.4114033479,5.9519742137\H,0 ,1.5703861867,-1.10929862,1.4100423731\H,0,-0.0245250795,4.7270572513, 3.6187283093\\Version=IA64L-G03RevC.02\State=1-A\HF=-3808.5135067\RMSD =8.883e-09\Dipole=-0.5998574,0.3736294,-0.3206317\PG=C01 [X(C21H36N7O1 6P3S1)]\\@ BOOKS ARE LIGHTHOUSES ERECTED IN THE GREAT SEA OF TIME. -- E.P.WHIPPLE Job cpu time: 0 days 0 hours 11 minutes 17.2 seconds. File lengths (MBytes): RWF= 248 Int= 0 D2E= 0 Chk= 57 Scr= 1 Normal termination of Gaussian 03 at Sat Oct 21 13:42:08 2006.