Entering Gaussian System, Link 0=g03 Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-24996.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 24997. 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 22-Dec-2006 ****************************************** %mem=1gb %nproc=10 Will use up to 10 processors via shared memory. %chk=temp.chk --------------------------------- #t b3lyp/6-31g* opt=(gdiis,loose) --------------------------------- --------- NADH_3306 --------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -3.4755 -9.3983 -2.9175 C -4.1916 -5.0288 -3.2924 C 4.837 4.6254 5.347 C 4.5424 3.6095 4.3531 C 3.3176 3.5543 3.8085 C 2.5264 5.2898 5.1082 C -0.1315 -2.0806 -2.7753 C 0.6609 3.7947 -0.1482 C -4.8983 -7.0425 -3.1099 C -5.5753 -8.2724 -3.0066 C -3.5033 -7.0524 -3.0898 C -0.2253 -3.6152 -2.8777 C 0.1582 4.0544 1.2896 C 0.0528 -4.1501 -4.3062 C 0.0678 5.5576 1.5915 C -1.0944 -5.1498 -4.5557 C 0.2945 5.6184 3.1086 C -1.7083 -5.3499 -3.1577 C 1.0551 4.3053 3.4817 C 3.7144 5.4995 5.7281 C 3.8947 6.4751 6.6727 N -6.8799 -8.3663 -2.9751 N 5.0302 7.0315 6.901 N -4.8356 -9.4116 -2.9255 N -2.811 -8.2163 -2.9938 N -5.3117 -5.7737 -3.2414 N -3.0751 -5.7821 -3.1789 N 2.328 4.3927 4.1349 O 1.3586 -4.7161 -4.3991 O -1.1642 6.102 1.121 O -0.6815 -6.3798 -5.1446 O -0.946 5.732 3.8075 O -0.7523 -0.1707 0.2742 O 2.2905 1.9889 -2.1076 O 2.979 6.9086 7.3592 O -1.7903 0.2841 -1.7744 O 0.1004 2.4276 -2.752 O -1.5426 -4.0675 -2.5443 O 1.0815 3.5537 2.2514 O -0.4588 -1.6317 -1.5557 O 0.689 2.4931 -0.424 O 0.623 0.4369 -1.5811 P -0.5958 -0.2395 -1.1571 P 0.912 1.8489 -1.7091 H -2.9531 -10.2718 -2.8504 H -4.2033 -4.012 -3.4007 H 5.1887 4.1023 6.2413 H 5.6643 5.2194 4.9509 H 5.2505 2.9618 4.0869 H 3.1927 2.8282 3.1397 H 1.7608 5.8599 5.393 H 0.8995 -1.7996 -3.016 H -0.7927 -1.6496 -3.5355 H 1.6674 4.2111 -0.2626 H -0.0137 4.3213 -0.8313 H 0.4731 -4.0551 -2.1547 H -0.8082 3.5631 1.4519 H 0.0053 -3.3649 -5.0674 H 0.8799 6.1009 1.0963 H -1.8359 -4.6938 -5.2201 H 0.8614 6.5269 3.3257 H -1.111 -6.0737 -2.5869 H 0.4216 3.7214 4.1589 H -7.2885 -9.2011 -3.0841 H -7.4069 -7.6072 -2.8327 H 5.1095 7.6957 7.5546 H 5.7842 6.7868 6.4049 H 1.9686 -3.9687 -4.2195 H -1.1244 7.057 1.3327 H -0.2781 -6.1252 -6.0011 H -0.7047 5.8085 4.7541 H -0.0952 -0.419 0.8034 H 2.6229 2.7884 -2.2687 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,24) 1.3602 estimate D2E/DX2 ! ! R2 R(1,25) 1.3581 estimate D2E/DX2 ! ! R3 R(1,45) 1.02 estimate D2E/DX2 ! ! R4 R(2,26) 1.3461 estimate D2E/DX2 ! ! R5 R(2,27) 1.3516 estimate D2E/DX2 ! ! R6 R(2,46) 1.0226 estimate D2E/DX2 ! ! R7 R(3,4) 1.4514 estimate D2E/DX2 ! ! R8 R(3,20) 1.4729 estimate D2E/DX2 ! ! R9 R(3,47) 1.0941 estimate D2E/DX2 ! ! R10 R(3,48) 1.0928 estimate D2E/DX2 ! ! R11 R(4,5) 1.3416 estimate D2E/DX2 ! ! R12 R(4,49) 0.9959 estimate D2E/DX2 ! ! R13 R(5,28) 1.3374 estimate D2E/DX2 ! ! R14 R(5,50) 0.995 estimate D2E/DX2 ! ! R15 R(6,20) 1.3563 estimate D2E/DX2 ! ! R16 R(6,28) 1.3385 estimate D2E/DX2 ! ! R17 R(6,51) 0.9961 estimate D2E/DX2 ! ! R18 R(7,12) 1.5409 estimate D2E/DX2 ! ! R19 R(7,40) 1.3402 estimate D2E/DX2 ! ! R20 R(7,52) 1.0954 estimate D2E/DX2 ! ! R21 R(7,53) 1.0958 estimate D2E/DX2 ! ! R22 R(8,13) 1.5451 estimate D2E/DX2 ! ! R23 R(8,41) 1.3308 estimate D2E/DX2 ! ! R24 R(8,54) 1.0952 estimate D2E/DX2 ! ! R25 R(8,55) 1.095 estimate D2E/DX2 ! ! R26 R(9,10) 1.4077 estimate D2E/DX2 ! ! R27 R(9,11) 1.3952 estimate D2E/DX2 ! ! R28 R(9,26) 1.3409 estimate D2E/DX2 ! ! R29 R(10,22) 1.3084 estimate D2E/DX2 ! ! R30 R(10,24) 1.3607 estimate D2E/DX2 ! ! R31 R(11,25) 1.3576 estimate D2E/DX2 ! ! R32 R(11,27) 1.3435 estimate D2E/DX2 ! ! R33 R(12,14) 1.5505 estimate D2E/DX2 ! ! R34 R(12,38) 1.4321 estimate D2E/DX2 ! ! R35 R(12,56) 1.0973 estimate D2E/DX2 ! ! R36 R(13,15) 1.5359 estimate D2E/DX2 ! ! R37 R(13,39) 1.4242 estimate D2E/DX2 ! ! R38 R(13,57) 1.0962 estimate D2E/DX2 ! ! R39 R(14,16) 1.542 estimate D2E/DX2 ! ! R40 R(14,29) 1.4262 estimate D2E/DX2 ! ! R41 R(14,58) 1.0946 estimate D2E/DX2 ! ! R42 R(15,17) 1.5351 estimate D2E/DX2 ! ! R43 R(15,30) 1.4267 estimate D2E/DX2 ! ! R44 R(15,59) 1.0954 estimate D2E/DX2 ! ! R45 R(16,18) 1.5399 estimate D2E/DX2 ! ! R46 R(16,31) 1.4248 estimate D2E/DX2 ! ! R47 R(16,60) 1.0951 estimate D2E/DX2 ! ! R48 R(17,19) 1.5627 estimate D2E/DX2 ! ! R49 R(17,32) 1.4284 estimate D2E/DX2 ! ! R50 R(17,61) 1.0926 estimate D2E/DX2 ! ! R51 R(18,27) 1.4337 estimate D2E/DX2 ! ! R52 R(18,38) 1.4312 estimate D2E/DX2 ! ! R53 R(18,62) 1.0984 estimate D2E/DX2 ! ! R54 R(19,28) 1.4334 estimate D2E/DX2 ! ! R55 R(19,39) 1.442 estimate D2E/DX2 ! ! R56 R(19,63) 1.0958 estimate D2E/DX2 ! ! R57 R(20,21) 1.3699 estimate D2E/DX2 ! ! R58 R(21,23) 1.2849 estimate D2E/DX2 ! ! R59 R(21,35) 1.2238 estimate D2E/DX2 ! ! R60 R(22,64) 0.9358 estimate D2E/DX2 ! ! R61 R(22,65) 0.935 estimate D2E/DX2 ! ! R62 R(23,66) 0.9352 estimate D2E/DX2 ! ! R63 R(23,67) 0.9352 estimate D2E/DX2 ! ! R64 R(29,68) 0.9813 estimate D2E/DX2 ! ! R65 R(30,69) 0.979 estimate D2E/DX2 ! ! R66 R(31,70) 0.9804 estimate D2E/DX2 ! ! R67 R(32,71) 0.9799 estimate D2E/DX2 ! ! R68 R(33,43) 1.4415 estimate D2E/DX2 ! ! R69 R(33,72) 0.8795 estimate D2E/DX2 ! ! R70 R(34,44) 1.4418 estimate D2E/DX2 ! ! R71 R(34,73) 0.8807 estimate D2E/DX2 ! ! R72 R(36,43) 1.4429 estimate D2E/DX2 ! ! R73 R(37,44) 1.4426 estimate D2E/DX2 ! ! R74 R(40,43) 1.4546 estimate D2E/DX2 ! ! R75 R(41,44) 1.4547 estimate D2E/DX2 ! ! R76 R(42,43) 1.457 estimate D2E/DX2 ! ! R77 R(42,44) 1.4469 estimate D2E/DX2 ! ! A1 A(24,1,25) 119.8298 estimate D2E/DX2 ! ! A2 A(24,1,45) 120.274 estimate D2E/DX2 ! ! A3 A(25,1,45) 119.8957 estimate D2E/DX2 ! ! A4 A(26,2,27) 112.0705 estimate D2E/DX2 ! ! A5 A(26,2,46) 123.0043 estimate D2E/DX2 ! ! A6 A(27,2,46) 124.9246 estimate D2E/DX2 ! ! A7 A(4,3,20) 115.9665 estimate D2E/DX2 ! ! A8 A(4,3,47) 106.8769 estimate D2E/DX2 ! ! A9 A(4,3,48) 106.6133 estimate D2E/DX2 ! ! A10 A(20,3,47) 108.4957 estimate D2E/DX2 ! ! A11 A(20,3,48) 110.3776 estimate D2E/DX2 ! ! A12 A(47,3,48) 108.2281 estimate D2E/DX2 ! ! A13 A(3,4,5) 119.4777 estimate D2E/DX2 ! ! A14 A(3,4,49) 119.5997 estimate D2E/DX2 ! ! A15 A(5,4,49) 120.9224 estimate D2E/DX2 ! ! A16 A(4,5,28) 123.4123 estimate D2E/DX2 ! ! A17 A(4,5,50) 114.6751 estimate D2E/DX2 ! ! A18 A(28,5,50) 121.9103 estimate D2E/DX2 ! ! A19 A(20,6,28) 124.4592 estimate D2E/DX2 ! ! A20 A(20,6,51) 117.0031 estimate D2E/DX2 ! ! A21 A(28,6,51) 118.5272 estimate D2E/DX2 ! ! A22 A(12,7,40) 112.2844 estimate D2E/DX2 ! ! A23 A(12,7,52) 107.3484 estimate D2E/DX2 ! ! A24 A(12,7,53) 107.9915 estimate D2E/DX2 ! ! A25 A(40,7,52) 110.1154 estimate D2E/DX2 ! ! A26 A(40,7,53) 110.6224 estimate D2E/DX2 ! ! A27 A(52,7,53) 108.3354 estimate D2E/DX2 ! ! A28 A(13,8,41) 111.3527 estimate D2E/DX2 ! ! A29 A(13,8,54) 109.4075 estimate D2E/DX2 ! ! A30 A(13,8,55) 107.4118 estimate D2E/DX2 ! ! A31 A(41,8,54) 109.3175 estimate D2E/DX2 ! ! A32 A(41,8,55) 110.7374 estimate D2E/DX2 ! ! A33 A(54,8,55) 108.5518 estimate D2E/DX2 ! ! A34 A(10,9,11) 118.2685 estimate D2E/DX2 ! ! A35 A(10,9,26) 133.2852 estimate D2E/DX2 ! ! A36 A(11,9,26) 108.4444 estimate D2E/DX2 ! ! A37 A(9,10,22) 122.9572 estimate D2E/DX2 ! ! A38 A(9,10,24) 118.3203 estimate D2E/DX2 ! ! A39 A(22,10,24) 118.7204 estimate D2E/DX2 ! ! A40 A(9,11,25) 121.1292 estimate D2E/DX2 ! ! A41 A(9,11,27) 108.1205 estimate D2E/DX2 ! ! A42 A(25,11,27) 130.7503 estimate D2E/DX2 ! ! A43 A(7,12,14) 113.1967 estimate D2E/DX2 ! ! A44 A(7,12,38) 110.7971 estimate D2E/DX2 ! ! A45 A(7,12,56) 108.4658 estimate D2E/DX2 ! ! A46 A(14,12,38) 105.6944 estimate D2E/DX2 ! ! A47 A(14,12,56) 110.7685 estimate D2E/DX2 ! ! A48 A(38,12,56) 107.7849 estimate D2E/DX2 ! ! A49 A(8,13,15) 111.5037 estimate D2E/DX2 ! ! A50 A(8,13,39) 111.003 estimate D2E/DX2 ! ! A51 A(8,13,57) 110.4424 estimate D2E/DX2 ! ! A52 A(15,13,39) 104.4482 estimate D2E/DX2 ! ! A53 A(15,13,57) 110.9564 estimate D2E/DX2 ! ! A54 A(39,13,57) 108.2996 estimate D2E/DX2 ! ! A55 A(12,14,16) 103.8448 estimate D2E/DX2 ! ! A56 A(12,14,29) 111.17 estimate D2E/DX2 ! ! A57 A(12,14,58) 112.6703 estimate D2E/DX2 ! ! A58 A(16,14,29) 114.4144 estimate D2E/DX2 ! ! A59 A(16,14,58) 108.6781 estimate D2E/DX2 ! ! A60 A(29,14,58) 106.2067 estimate D2E/DX2 ! ! A61 A(13,15,17) 102.9632 estimate D2E/DX2 ! ! A62 A(13,15,30) 111.0668 estimate D2E/DX2 ! ! A63 A(13,15,59) 110.6667 estimate D2E/DX2 ! ! A64 A(17,15,30) 115.9956 estimate D2E/DX2 ! ! A65 A(17,15,59) 108.5198 estimate D2E/DX2 ! ! A66 A(30,15,59) 107.5687 estimate D2E/DX2 ! ! A67 A(14,16,18) 103.5294 estimate D2E/DX2 ! ! A68 A(14,16,31) 114.2642 estimate D2E/DX2 ! ! A69 A(14,16,60) 109.3881 estimate D2E/DX2 ! ! A70 A(18,16,31) 112.2453 estimate D2E/DX2 ! ! A71 A(18,16,60) 109.5709 estimate D2E/DX2 ! ! A72 A(31,16,60) 107.7537 estimate D2E/DX2 ! ! A73 A(15,17,19) 105.935 estimate D2E/DX2 ! ! A74 A(15,17,32) 111.005 estimate D2E/DX2 ! ! A75 A(15,17,61) 107.8125 estimate D2E/DX2 ! ! A76 A(19,17,32) 111.8835 estimate D2E/DX2 ! ! A77 A(19,17,61) 113.4972 estimate D2E/DX2 ! ! A78 A(32,17,61) 106.6931 estimate D2E/DX2 ! ! A79 A(16,18,27) 113.9423 estimate D2E/DX2 ! ! A80 A(16,18,38) 103.0917 estimate D2E/DX2 ! ! A81 A(16,18,62) 109.9145 estimate D2E/DX2 ! ! A82 A(27,18,38) 112.7583 estimate D2E/DX2 ! ! A83 A(27,18,62) 109.1149 estimate D2E/DX2 ! ! A84 A(38,18,62) 107.7445 estimate D2E/DX2 ! ! A85 A(17,19,28) 119.3276 estimate D2E/DX2 ! ! A86 A(17,19,39) 104.0749 estimate D2E/DX2 ! ! A87 A(17,19,63) 108.2947 estimate D2E/DX2 ! ! A88 A(28,19,39) 113.8497 estimate D2E/DX2 ! ! A89 A(28,19,63) 105.3222 estimate D2E/DX2 ! ! A90 A(39,19,63) 105.077 estimate D2E/DX2 ! ! A91 A(3,20,6) 117.2302 estimate D2E/DX2 ! ! A92 A(3,20,21) 120.0487 estimate D2E/DX2 ! ! A93 A(6,20,21) 122.7211 estimate D2E/DX2 ! ! A94 A(20,21,23) 123.1759 estimate D2E/DX2 ! ! A95 A(20,21,35) 122.724 estimate D2E/DX2 ! ! A96 A(23,21,35) 114.0897 estimate D2E/DX2 ! ! A97 A(10,22,64) 119.7751 estimate D2E/DX2 ! ! A98 A(10,22,65) 120.4917 estimate D2E/DX2 ! ! A99 A(64,22,65) 119.7278 estimate D2E/DX2 ! ! A100 A(21,23,66) 120.4398 estimate D2E/DX2 ! ! A101 A(21,23,67) 120.3282 estimate D2E/DX2 ! ! A102 A(66,23,67) 119.2239 estimate D2E/DX2 ! ! A103 A(1,24,10) 122.3945 estimate D2E/DX2 ! ! A104 A(1,25,11) 120.0397 estimate D2E/DX2 ! ! A105 A(2,26,9) 105.7111 estimate D2E/DX2 ! ! A106 A(2,27,11) 105.6201 estimate D2E/DX2 ! ! A107 A(2,27,18) 128.3702 estimate D2E/DX2 ! ! A108 A(11,27,18) 126.0096 estimate D2E/DX2 ! ! A109 A(5,28,6) 119.2056 estimate D2E/DX2 ! ! A110 A(5,28,19) 120.5068 estimate D2E/DX2 ! ! A111 A(6,28,19) 120.2573 estimate D2E/DX2 ! ! A112 A(14,29,68) 104.7709 estimate D2E/DX2 ! ! A113 A(15,30,69) 105.4147 estimate D2E/DX2 ! ! A114 A(16,31,70) 104.8411 estimate D2E/DX2 ! ! A115 A(17,32,71) 105.3688 estimate D2E/DX2 ! ! A116 A(43,33,72) 120.1907 estimate D2E/DX2 ! ! A117 A(44,34,73) 119.9718 estimate D2E/DX2 ! ! A118 A(12,38,18) 106.8405 estimate D2E/DX2 ! ! A119 A(13,39,19) 112.4013 estimate D2E/DX2 ! ! A120 A(7,40,43) 126.3675 estimate D2E/DX2 ! ! A121 A(8,41,44) 128.275 estimate D2E/DX2 ! ! A122 A(43,42,44) 130.2305 estimate D2E/DX2 ! ! A123 A(33,43,36) 108.5175 estimate D2E/DX2 ! ! A124 A(33,43,40) 109.1474 estimate D2E/DX2 ! ! A125 A(33,43,42) 110.9544 estimate D2E/DX2 ! ! A126 A(36,43,40) 107.9413 estimate D2E/DX2 ! ! A127 A(36,43,42) 113.5495 estimate D2E/DX2 ! ! A128 A(40,43,42) 106.6067 estimate D2E/DX2 ! ! A129 A(34,44,37) 107.4054 estimate D2E/DX2 ! ! A130 A(34,44,41) 110.3491 estimate D2E/DX2 ! ! A131 A(34,44,42) 108.0699 estimate D2E/DX2 ! ! A132 A(37,44,41) 112.0082 estimate D2E/DX2 ! ! A133 A(37,44,42) 110.0619 estimate D2E/DX2 ! ! A134 A(41,44,42) 108.8671 estimate D2E/DX2 ! ! D1 D(25,1,24,10) -0.0734 estimate D2E/DX2 ! ! D2 D(45,1,24,10) 179.662 estimate D2E/DX2 ! ! D3 D(24,1,25,11) -0.586 estimate D2E/DX2 ! ! D4 D(45,1,25,11) 179.6775 estimate D2E/DX2 ! ! D5 D(27,2,26,9) -0.8503 estimate D2E/DX2 ! ! D6 D(46,2,26,9) 179.3975 estimate D2E/DX2 ! ! D7 D(26,2,27,11) 1.7019 estimate D2E/DX2 ! ! D8 D(26,2,27,18) -178.4269 estimate D2E/DX2 ! ! D9 D(46,2,27,11) -178.5516 estimate D2E/DX2 ! ! D10 D(46,2,27,18) 1.3196 estimate D2E/DX2 ! ! D11 D(20,3,4,5) 2.647 estimate D2E/DX2 ! ! D12 D(20,3,4,49) -177.1681 estimate D2E/DX2 ! ! D13 D(47,3,4,5) 123.7439 estimate D2E/DX2 ! ! D14 D(47,3,4,49) -56.0712 estimate D2E/DX2 ! ! D15 D(48,3,4,5) -120.6846 estimate D2E/DX2 ! ! D16 D(48,3,4,49) 59.5003 estimate D2E/DX2 ! ! D17 D(4,3,20,6) -0.9128 estimate D2E/DX2 ! ! D18 D(4,3,20,21) 179.1045 estimate D2E/DX2 ! ! D19 D(47,3,20,6) -121.1389 estimate D2E/DX2 ! ! D20 D(47,3,20,21) 58.8784 estimate D2E/DX2 ! ! D21 D(48,3,20,6) 120.4293 estimate D2E/DX2 ! ! D22 D(48,3,20,21) -59.5534 estimate D2E/DX2 ! ! D23 D(3,4,5,28) -0.2404 estimate D2E/DX2 ! ! D24 D(3,4,5,50) -179.6874 estimate D2E/DX2 ! ! D25 D(49,4,5,28) 179.5722 estimate D2E/DX2 ! ! D26 D(49,4,5,50) 0.1252 estimate D2E/DX2 ! ! D27 D(4,5,28,6) -4.047 estimate D2E/DX2 ! ! D28 D(4,5,28,19) 177.9511 estimate D2E/DX2 ! ! D29 D(50,5,28,6) 175.361 estimate D2E/DX2 ! ! D30 D(50,5,28,19) -2.6409 estimate D2E/DX2 ! ! D31 D(28,6,20,3) -3.4429 estimate D2E/DX2 ! ! D32 D(28,6,20,21) 176.5392 estimate D2E/DX2 ! ! D33 D(51,6,20,3) 177.7605 estimate D2E/DX2 ! ! D34 D(51,6,20,21) -2.2573 estimate D2E/DX2 ! ! D35 D(20,6,28,5) 6.0337 estimate D2E/DX2 ! ! D36 D(20,6,28,19) -175.9593 estimate D2E/DX2 ! ! D37 D(51,6,28,5) -175.1867 estimate D2E/DX2 ! ! D38 D(51,6,28,19) 2.8203 estimate D2E/DX2 ! ! D39 D(40,7,12,14) 175.9818 estimate D2E/DX2 ! ! D40 D(40,7,12,38) 57.4551 estimate D2E/DX2 ! ! D41 D(40,7,12,56) -60.6634 estimate D2E/DX2 ! ! D42 D(52,7,12,14) -62.8597 estimate D2E/DX2 ! ! D43 D(52,7,12,38) 178.6136 estimate D2E/DX2 ! ! D44 D(52,7,12,56) 60.4951 estimate D2E/DX2 ! ! D45 D(53,7,12,14) 53.7536 estimate D2E/DX2 ! ! D46 D(53,7,12,38) -64.7731 estimate D2E/DX2 ! ! D47 D(53,7,12,56) 177.1083 estimate D2E/DX2 ! ! D48 D(12,7,40,43) -173.8687 estimate D2E/DX2 ! ! D49 D(52,7,40,43) 66.5751 estimate D2E/DX2 ! ! D50 D(53,7,40,43) -53.1461 estimate D2E/DX2 ! ! D51 D(41,8,13,15) -177.5906 estimate D2E/DX2 ! ! D52 D(41,8,13,39) 66.4002 estimate D2E/DX2 ! ! D53 D(41,8,13,57) -53.7348 estimate D2E/DX2 ! ! D54 D(54,8,13,15) 61.4579 estimate D2E/DX2 ! ! D55 D(54,8,13,39) -54.5512 estimate D2E/DX2 ! ! D56 D(54,8,13,57) -174.6862 estimate D2E/DX2 ! ! D57 D(55,8,13,15) -56.1884 estimate D2E/DX2 ! ! D58 D(55,8,13,39) -172.1976 estimate D2E/DX2 ! ! D59 D(55,8,13,57) 67.6674 estimate D2E/DX2 ! ! D60 D(13,8,41,44) 170.3443 estimate D2E/DX2 ! ! D61 D(54,8,41,44) -68.6516 estimate D2E/DX2 ! ! D62 D(55,8,41,44) 50.9007 estimate D2E/DX2 ! ! D63 D(11,9,10,22) 177.8765 estimate D2E/DX2 ! ! D64 D(11,9,10,24) -1.5904 estimate D2E/DX2 ! ! D65 D(26,9,10,22) -2.6867 estimate D2E/DX2 ! ! D66 D(26,9,10,24) 177.8464 estimate D2E/DX2 ! ! D67 D(10,9,11,25) 0.9866 estimate D2E/DX2 ! ! D68 D(10,9,11,27) -179.0472 estimate D2E/DX2 ! ! D69 D(26,9,11,25) -178.5812 estimate D2E/DX2 ! ! D70 D(26,9,11,27) 1.3849 estimate D2E/DX2 ! ! D71 D(10,9,26,2) -179.8082 estimate D2E/DX2 ! ! D72 D(11,9,26,2) -0.3311 estimate D2E/DX2 ! ! D73 D(9,10,22,64) 167.3671 estimate D2E/DX2 ! ! D74 D(9,10,22,65) -13.4797 estimate D2E/DX2 ! ! D75 D(24,10,22,64) -13.168 estimate D2E/DX2 ! ! D76 D(24,10,22,65) 165.9852 estimate D2E/DX2 ! ! D77 D(9,10,24,1) 1.1713 estimate D2E/DX2 ! ! D78 D(22,10,24,1) -178.3187 estimate D2E/DX2 ! ! D79 D(9,11,25,1) 0.1073 estimate D2E/DX2 ! ! D80 D(27,11,25,1) -179.8502 estimate D2E/DX2 ! ! D81 D(9,11,27,2) -1.828 estimate D2E/DX2 ! ! D82 D(9,11,27,18) 178.2968 estimate D2E/DX2 ! ! D83 D(25,11,27,2) 178.1337 estimate D2E/DX2 ! ! D84 D(25,11,27,18) -1.7415 estimate D2E/DX2 ! ! D85 D(7,12,14,16) -132.8962 estimate D2E/DX2 ! ! D86 D(7,12,14,29) 103.6026 estimate D2E/DX2 ! ! D87 D(7,12,14,58) -15.4838 estimate D2E/DX2 ! ! D88 D(38,12,14,16) -11.4528 estimate D2E/DX2 ! ! D89 D(38,12,14,29) -134.9539 estimate D2E/DX2 ! ! D90 D(38,12,14,58) 105.9597 estimate D2E/DX2 ! ! D91 D(56,12,14,16) 105.0268 estimate D2E/DX2 ! ! D92 D(56,12,14,29) -18.4743 estimate D2E/DX2 ! ! D93 D(56,12,14,58) -137.5607 estimate D2E/DX2 ! ! D94 D(7,12,38,18) 157.2376 estimate D2E/DX2 ! ! D95 D(14,12,38,18) 34.2555 estimate D2E/DX2 ! ! D96 D(56,12,38,18) -84.2304 estimate D2E/DX2 ! ! D97 D(8,13,15,17) -151.3906 estimate D2E/DX2 ! ! D98 D(8,13,15,30) 83.8138 estimate D2E/DX2 ! ! D99 D(8,13,15,59) -35.5935 estimate D2E/DX2 ! ! D100 D(39,13,15,17) -31.4354 estimate D2E/DX2 ! ! D101 D(39,13,15,30) -156.2309 estimate D2E/DX2 ! ! D102 D(39,13,15,59) 84.3617 estimate D2E/DX2 ! ! D103 D(57,13,15,17) 85.0446 estimate D2E/DX2 ! ! D104 D(57,13,15,30) -39.7509 estimate D2E/DX2 ! ! D105 D(57,13,15,59) -159.1583 estimate D2E/DX2 ! ! D106 D(8,13,39,19) 150.4609 estimate D2E/DX2 ! ! D107 D(15,13,39,19) 30.17 estimate D2E/DX2 ! ! D108 D(57,13,39,19) -88.1386 estimate D2E/DX2 ! ! D109 D(12,14,16,18) -13.1988 estimate D2E/DX2 ! ! D110 D(12,14,16,31) -135.5815 estimate D2E/DX2 ! ! D111 D(12,14,16,60) 103.5402 estimate D2E/DX2 ! ! D112 D(29,14,16,18) 108.1561 estimate D2E/DX2 ! ! D113 D(29,14,16,31) -14.2266 estimate D2E/DX2 ! ! D114 D(29,14,16,60) -135.1048 estimate D2E/DX2 ! ! D115 D(58,14,16,18) -133.354 estimate D2E/DX2 ! ! D116 D(58,14,16,31) 104.2633 estimate D2E/DX2 ! ! D117 D(58,14,16,60) -16.6149 estimate D2E/DX2 ! ! D118 D(12,14,29,68) -62.8151 estimate D2E/DX2 ! ! D119 D(16,14,29,68) 179.9525 estimate D2E/DX2 ! ! D120 D(58,14,29,68) 60.0722 estimate D2E/DX2 ! ! D121 D(13,15,17,19) 22.5034 estimate D2E/DX2 ! ! D122 D(13,15,17,32) -99.1538 estimate D2E/DX2 ! ! D123 D(13,15,17,61) 144.3234 estimate D2E/DX2 ! ! D124 D(30,15,17,19) 144.0118 estimate D2E/DX2 ! ! D125 D(30,15,17,32) 22.3547 estimate D2E/DX2 ! ! D126 D(30,15,17,61) -94.1682 estimate D2E/DX2 ! ! D127 D(59,15,17,19) -94.8225 estimate D2E/DX2 ! ! D128 D(59,15,17,32) 143.5204 estimate D2E/DX2 ! ! D129 D(59,15,17,61) 26.9976 estimate D2E/DX2 ! ! D130 D(13,15,30,69) -178.5488 estimate D2E/DX2 ! ! D131 D(17,15,30,69) 64.3677 estimate D2E/DX2 ! ! D132 D(59,15,30,69) -57.3053 estimate D2E/DX2 ! ! D133 D(14,16,18,27) 156.065 estimate D2E/DX2 ! ! D134 D(14,16,18,38) 33.5298 estimate D2E/DX2 ! ! D135 D(14,16,18,62) -81.1191 estimate D2E/DX2 ! ! D136 D(31,16,18,27) -80.2188 estimate D2E/DX2 ! ! D137 D(31,16,18,38) 157.246 estimate D2E/DX2 ! ! D138 D(31,16,18,62) 42.5971 estimate D2E/DX2 ! ! D139 D(60,16,18,27) 39.4547 estimate D2E/DX2 ! ! D140 D(60,16,18,38) -83.0806 estimate D2E/DX2 ! ! D141 D(60,16,18,62) 162.2706 estimate D2E/DX2 ! ! D142 D(14,16,31,70) -60.1674 estimate D2E/DX2 ! ! D143 D(18,16,31,70) -177.659 estimate D2E/DX2 ! ! D144 D(60,16,31,70) 61.613 estimate D2E/DX2 ! ! D145 D(15,17,19,28) 122.4184 estimate D2E/DX2 ! ! D146 D(15,17,19,39) -5.8239 estimate D2E/DX2 ! ! D147 D(15,17,19,63) -117.2521 estimate D2E/DX2 ! ! D148 D(32,17,19,28) -116.4904 estimate D2E/DX2 ! ! D149 D(32,17,19,39) 115.2674 estimate D2E/DX2 ! ! D150 D(32,17,19,63) 3.8391 estimate D2E/DX2 ! ! D151 D(61,17,19,28) 4.3177 estimate D2E/DX2 ! ! D152 D(61,17,19,39) -123.9246 estimate D2E/DX2 ! ! D153 D(61,17,19,63) 124.6472 estimate D2E/DX2 ! ! D154 D(15,17,32,71) -177.2839 estimate D2E/DX2 ! ! D155 D(19,17,32,71) 64.6071 estimate D2E/DX2 ! ! D156 D(61,17,32,71) -60.0748 estimate D2E/DX2 ! ! D157 D(16,18,27,2) -84.2932 estimate D2E/DX2 ! ! D158 D(16,18,27,11) 95.5535 estimate D2E/DX2 ! ! D159 D(38,18,27,2) 32.7736 estimate D2E/DX2 ! ! D160 D(38,18,27,11) -147.3797 estimate D2E/DX2 ! ! D161 D(62,18,27,2) 152.4551 estimate D2E/DX2 ! ! D162 D(62,18,27,11) -27.6983 estimate D2E/DX2 ! ! D163 D(16,18,38,12) -42.7376 estimate D2E/DX2 ! ! D164 D(27,18,38,12) -166.062 estimate D2E/DX2 ! ! D165 D(62,18,38,12) 73.4679 estimate D2E/DX2 ! ! D166 D(17,19,28,5) -140.5453 estimate D2E/DX2 ! ! D167 D(17,19,28,6) 41.4739 estimate D2E/DX2 ! ! D168 D(39,19,28,5) -16.948 estimate D2E/DX2 ! ! D169 D(39,19,28,6) 165.0712 estimate D2E/DX2 ! ! D170 D(63,19,28,5) 97.635 estimate D2E/DX2 ! ! D171 D(63,19,28,6) -80.3459 estimate D2E/DX2 ! ! D172 D(17,19,39,13) -15.3241 estimate D2E/DX2 ! ! D173 D(28,19,39,13) -146.849 estimate D2E/DX2 ! ! D174 D(63,19,39,13) 98.4228 estimate D2E/DX2 ! ! D175 D(3,20,21,23) 27.1654 estimate D2E/DX2 ! ! D176 D(3,20,21,35) -154.074 estimate D2E/DX2 ! ! D177 D(6,20,21,23) -152.8162 estimate D2E/DX2 ! ! D178 D(6,20,21,35) 25.9443 estimate D2E/DX2 ! ! D179 D(20,21,23,66) 179.8758 estimate D2E/DX2 ! ! D180 D(20,21,23,67) 0.9189 estimate D2E/DX2 ! ! D181 D(35,21,23,66) 1.018 estimate D2E/DX2 ! ! D182 D(35,21,23,67) -177.9389 estimate D2E/DX2 ! ! D183 D(72,33,43,36) -177.2578 estimate D2E/DX2 ! ! D184 D(72,33,43,40) 65.3436 estimate D2E/DX2 ! ! D185 D(72,33,43,42) -51.8453 estimate D2E/DX2 ! ! D186 D(73,34,44,37) 58.3704 estimate D2E/DX2 ! ! D187 D(73,34,44,41) -63.9823 estimate D2E/DX2 ! ! D188 D(73,34,44,42) 177.0837 estimate D2E/DX2 ! ! D189 D(7,40,43,33) -171.147 estimate D2E/DX2 ! ! D190 D(7,40,43,36) 71.0911 estimate D2E/DX2 ! ! D191 D(7,40,43,42) -51.2398 estimate D2E/DX2 ! ! D192 D(8,41,44,34) 71.5532 estimate D2E/DX2 ! ! D193 D(8,41,44,37) -48.0524 estimate D2E/DX2 ! ! D194 D(8,41,44,42) -169.9993 estimate D2E/DX2 ! ! D195 D(44,42,43,33) -76.3684 estimate D2E/DX2 ! ! D196 D(44,42,43,36) 46.1716 estimate D2E/DX2 ! ! D197 D(44,42,43,40) 164.8988 estimate D2E/DX2 ! ! D198 D(43,42,44,34) 177.3309 estimate D2E/DX2 ! ! D199 D(43,42,44,37) -65.6603 estimate D2E/DX2 ! ! D200 D(43,42,44,41) 57.4601 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Number of steps in this run= 421 maximum allowed number of steps= 438. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H29N7O14P2)] Deg. of freedom 213 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -9.755264 -1.888502 -1.946854 2 6 0 -6.781657 -1.000444 1.233538 3 6 0 8.430833 -0.367041 -2.954228 4 6 0 7.029205 0.009881 -2.961219 5 6 0 6.262382 -0.279818 -1.899226 6 6 0 7.980771 -1.355705 -0.796147 7 6 0 -2.716178 1.607515 -0.220464 8 6 0 3.494100 1.353317 1.627925 9 6 0 -8.529229 -2.013652 0.521414 10 6 0 -9.691089 -2.767211 0.268660 11 6 0 -8.012877 -1.229319 -0.510444 12 6 0 -4.004770 1.280747 -0.999587 13 6 0 4.231074 -0.004696 1.618566 14 6 0 -5.035569 2.438934 -0.988329 15 6 0 5.526894 0.052292 2.441080 16 6 0 -6.366608 1.744842 -0.635781 17 6 0 6.416393 -0.994205 1.755282 18 6 0 -6.050903 0.248284 -0.814560 19 6 0 5.853938 -1.151807 0.305884 20 6 0 8.892770 -1.110723 -1.769716 21 6 0 10.196048 -1.523965 -1.684447 22 7 0 -10.229696 -3.563941 1.155741 23 7 0 11.164714 -0.921989 -2.276372 24 7 0 -10.270891 -2.667598 -0.958294 25 7 0 -8.622060 -1.174351 -1.722481 26 7 0 -7.752792 -1.856190 1.603263 27 7 0 -6.903938 -0.620716 -0.057884 28 7 0 6.718007 -0.912279 -0.812415 29 8 0 -5.044449 3.132673 -2.234422 30 8 0 5.264432 -0.161714 3.827038 31 8 0 -7.472899 2.161519 -1.431199 32 8 0 6.397639 -2.230200 2.470943 33 8 0 0.076316 -0.703771 0.218281 34 8 0 1.699821 3.413112 0.113472 35 8 0 10.541530 -2.489779 -1.016947 36 8 0 -0.973678 0.411957 1.988510 37 8 0 0.914523 2.760197 2.201834 38 8 0 -4.678077 0.157241 -0.420448 39 8 0 4.659602 -0.343852 0.303430 40 8 0 -1.875334 0.565216 -0.168929 41 8 0 2.346385 1.286406 0.957633 42 8 0 0.132021 1.683493 0.243415 43 15 0 -0.635356 0.493946 0.588202 44 15 0 1.281287 2.275179 0.893602 45 1 0 -10.213881 -1.841735 -2.856739 46 1 0 -6.043117 -0.688139 1.868181 47 1 0 8.597427 -0.987144 -3.840127 48 1 0 9.003299 0.556454 -3.070834 49 1 0 6.649410 0.477061 -3.754492 50 1 0 5.312937 0.006217 -1.982001 51 1 0 8.287850 -1.888420 -0.012447 52 1 0 -2.236307 2.454152 -0.723244 53 1 0 -3.001985 1.923135 0.789263 54 1 0 4.134200 2.117883 1.174902 55 1 0 3.316825 1.622711 2.674357 56 1 0 -3.730825 1.013677 -2.027999 57 1 0 3.570986 -0.801036 1.981570 58 1 0 -4.818097 3.189854 -0.222139 59 1 0 6.004485 1.033166 2.342606 60 1 0 -6.614526 1.944828 0.411944 61 1 0 7.445909 -0.629452 1.785795 62 1 0 -6.112814 -0.022805 -1.877172 63 1 0 5.501310 -2.182162 0.183890 64 1 0 -11.089079 -3.905534 1.012560 65 1 0 -9.757727 -3.804135 1.926320 66 1 0 12.041240 -1.236567 -2.190433 67 1 0 11.002798 -0.155189 -2.786578 68 1 0 -4.144067 3.514574 -2.314577 69 1 0 6.133458 -0.085202 4.271297 70 1 0 -7.552795 3.124479 -1.265460 71 1 0 7.019667 -2.816858 1.992357 72 1 0 0.388353 -0.798371 -0.598524 73 1 0 2.368449 3.914773 0.390808 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1419018 0.0177338 0.0175044 726 basis functions, 1396 primitive gaussians, 726 cartesian basis functions 173 alpha electrons 173 beta electrons nuclear repulsion energy 5819.2997446361 Hartrees. NAtoms= 73 NActive= 73 NUniq= 73 SFac= 1.00D+00 NAtFMM= 60 Big=T Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) = -2936.52476532 A.U. after 15 cycles Convg = 0.6569D-08 -V/T = 2.0056 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -77.23240 -77.22546 -19.24019 -19.21081 -19.20982 Alpha occ. eigenvalues -- -19.20610 -19.20131 -19.18709 -19.17928 -19.17497 Alpha occ. eigenvalues -- -19.17328 -19.17204 -19.15963 -19.07510 -19.05699 Alpha occ. eigenvalues -- -19.05518 -14.40282 -14.39784 -14.33783 -14.33734 Alpha occ. eigenvalues -- -14.31402 -14.30361 -14.30148 -10.30617 -10.29617 Alpha occ. eigenvalues -- -10.27885 -10.27641 -10.27113 -10.27091 -10.27001 Alpha occ. eigenvalues -- -10.26621 -10.26348 -10.25975 -10.25923 -10.25899 Alpha occ. eigenvalues -- -10.24217 -10.24117 -10.23611 -10.23202 -10.21764 Alpha occ. eigenvalues -- -10.19425 -10.19423 -10.18413 -10.17742 -6.69351 Alpha occ. eigenvalues -- -6.68673 -4.85735 -4.85666 -4.85249 -4.85108 Alpha occ. eigenvalues -- -4.84959 -4.84564 -1.23692 -1.18221 -1.14153 Alpha occ. eigenvalues -- -1.12868 -1.12688 -1.08636 -1.08197 -1.05030 Alpha occ. eigenvalues -- -1.04662 -1.03587 -1.03503 -1.03406 -1.02467 Alpha occ. eigenvalues -- -1.01151 -0.97254 -0.94466 -0.94055 -0.92114 Alpha occ. eigenvalues -- -0.91679 -0.89761 -0.84322 -0.83190 -0.82143 Alpha occ. eigenvalues -- -0.81082 -0.80245 -0.78631 -0.78083 -0.76974 Alpha occ. eigenvalues -- -0.75301 -0.74022 -0.72701 -0.69714 -0.68446 Alpha occ. eigenvalues -- -0.67880 -0.66621 -0.66120 -0.65000 -0.64675 Alpha occ. eigenvalues -- -0.63866 -0.62575 -0.61947 -0.60805 -0.60283 Alpha occ. eigenvalues -- -0.59730 -0.59077 -0.58645 -0.57401 -0.56593 Alpha occ. eigenvalues -- -0.56433 -0.55637 -0.54547 -0.54126 -0.53810 Alpha occ. eigenvalues -- -0.53573 -0.52704 -0.52545 -0.52314 -0.51944 Alpha occ. eigenvalues -- -0.51596 -0.51076 -0.50657 -0.50397 -0.49655 Alpha occ. eigenvalues -- -0.48953 -0.48684 -0.48423 -0.47742 -0.47464 Alpha occ. eigenvalues -- -0.46815 -0.46582 -0.46336 -0.45970 -0.45109 Alpha occ. eigenvalues -- -0.44972 -0.44376 -0.43908 -0.43197 -0.43142 Alpha occ. eigenvalues -- -0.42844 -0.42702 -0.41577 -0.41169 -0.40853 Alpha occ. eigenvalues -- -0.40344 -0.39272 -0.39136 -0.38921 -0.38683 Alpha occ. eigenvalues -- -0.38619 -0.38102 -0.37743 -0.37462 -0.36755 Alpha occ. eigenvalues -- -0.36593 -0.36101 -0.35635 -0.33661 -0.33522 Alpha occ. eigenvalues -- -0.33513 -0.33109 -0.32880 -0.29942 -0.29810 Alpha occ. eigenvalues -- -0.29720 -0.29281 -0.29225 -0.28855 -0.28138 Alpha occ. eigenvalues -- -0.28087 -0.27420 -0.26866 -0.26386 -0.26071 Alpha occ. eigenvalues -- -0.26065 -0.25203 -0.24794 -0.24622 -0.22916 Alpha occ. eigenvalues -- -0.21133 -0.20016 -0.19023 Alpha virt. eigenvalues -- -0.03648 -0.01194 0.01710 0.01876 0.02331 Alpha virt. eigenvalues -- 0.03266 0.04430 0.04534 0.04951 0.05699 Alpha virt. eigenvalues -- 0.06136 0.06526 0.08075 0.08491 0.08960 Alpha virt. eigenvalues -- 0.09388 0.09802 0.10582 0.10933 0.11323 Alpha virt. eigenvalues -- 0.11418 0.11601 0.11925 0.12667 0.12769 Alpha virt. eigenvalues -- 0.13511 0.13992 0.14074 0.14546 0.14785 Alpha virt. eigenvalues -- 0.15129 0.15395 0.15586 0.15921 0.16428 Alpha virt. eigenvalues -- 0.16694 0.16900 0.17373 0.17574 0.17985 Alpha virt. eigenvalues -- 0.18205 0.18383 0.19089 0.19286 0.19606 Alpha virt. eigenvalues -- 0.20143 0.20732 0.20844 0.21011 0.21318 Alpha virt. eigenvalues -- 0.21572 0.22726 0.22798 0.23277 0.23302 Alpha virt. eigenvalues -- 0.23834 0.24265 0.24408 0.25128 0.25706 Alpha virt. eigenvalues -- 0.25983 0.26445 0.26817 0.27801 0.28670 Alpha virt. eigenvalues -- 0.29547 0.30228 0.30453 0.31057 0.31802 Alpha virt. eigenvalues -- 0.32202 0.32896 0.33268 0.34611 0.35461 Alpha virt. eigenvalues -- 0.35542 0.36452 0.37165 0.37963 0.39382 Alpha virt. eigenvalues -- 0.39507 0.40783 0.41362 0.41623 0.41710 Alpha virt. eigenvalues -- 0.42828 0.43577 0.44043 0.44896 0.45323 Alpha virt. eigenvalues -- 0.46764 0.47760 0.48850 0.50031 0.50293 Alpha virt. eigenvalues -- 0.50448 0.52564 0.52896 0.53150 0.53456 Alpha virt. eigenvalues -- 0.53556 0.54009 0.54257 0.54668 0.55514 Alpha virt. eigenvalues -- 0.55843 0.56390 0.57125 0.57488 0.57906 Alpha virt. eigenvalues -- 0.58115 0.58358 0.58579 0.59094 0.59543 Alpha virt. eigenvalues -- 0.59809 0.60299 0.60483 0.60831 0.61149 Alpha virt. eigenvalues -- 0.61283 0.61944 0.62454 0.63158 0.63416 Alpha virt. eigenvalues -- 0.63748 0.64173 0.64386 0.64551 0.65592 Alpha virt. eigenvalues -- 0.66394 0.66912 0.67146 0.67585 0.68101 Alpha virt. eigenvalues -- 0.68355 0.68604 0.69593 0.69644 0.70474 Alpha virt. eigenvalues -- 0.70576 0.71235 0.71479 0.71987 0.72138 Alpha virt. eigenvalues -- 0.72734 0.73211 0.73804 0.74362 0.74849 Alpha virt. eigenvalues -- 0.75322 0.75619 0.75924 0.76831 0.77353 Alpha virt. eigenvalues -- 0.78230 0.79015 0.79138 0.79303 0.79643 Alpha virt. eigenvalues -- 0.80276 0.81055 0.81137 0.82077 0.82842 Alpha virt. eigenvalues -- 0.83346 0.83445 0.83744 0.83952 0.84299 Alpha virt. eigenvalues -- 0.84390 0.84750 0.85104 0.85435 0.85609 Alpha virt. eigenvalues -- 0.86546 0.86675 0.87015 0.87278 0.88036 Alpha virt. eigenvalues -- 0.88938 0.88963 0.89096 0.89326 0.89764 Alpha virt. eigenvalues -- 0.90169 0.90457 0.91061 0.91382 0.91510 Alpha virt. eigenvalues -- 0.92058 0.92163 0.92427 0.93456 0.93712 Alpha virt. eigenvalues -- 0.93840 0.94301 0.94912 0.95034 0.95078 Alpha virt. eigenvalues -- 0.95613 0.96292 0.96601 0.97053 0.97278 Alpha virt. eigenvalues -- 0.97830 0.98263 0.98493 0.98895 0.99787 Alpha virt. eigenvalues -- 1.00078 1.00432 1.00806 1.01247 1.01357 Alpha virt. eigenvalues -- 1.01817 1.02730 1.03237 1.03621 1.04465 Alpha virt. eigenvalues -- 1.04676 1.05478 1.06767 1.07250 1.07969 Alpha virt. eigenvalues -- 1.08419 1.09218 1.09458 1.09936 1.10811 Alpha virt. eigenvalues -- 1.11834 1.12215 1.12758 1.13235 1.13377 Alpha virt. eigenvalues -- 1.13553 1.14338 1.15189 1.15845 1.16064 Alpha virt. eigenvalues -- 1.17093 1.17439 1.17866 1.18836 1.19894 Alpha virt. eigenvalues -- 1.20421 1.20773 1.22110 1.22827 1.23855 Alpha virt. eigenvalues -- 1.24690 1.24803 1.25231 1.25546 1.26262 Alpha virt. eigenvalues -- 1.27394 1.28235 1.28520 1.28673 1.29407 Alpha virt. eigenvalues -- 1.29711 1.31086 1.31732 1.32817 1.33137 Alpha virt. eigenvalues -- 1.33545 1.34094 1.34996 1.35578 1.36450 Alpha virt. eigenvalues -- 1.36815 1.37572 1.37684 1.38117 1.38574 Alpha virt. eigenvalues -- 1.39234 1.39706 1.40625 1.40907 1.41603 Alpha virt. eigenvalues -- 1.41838 1.42101 1.42965 1.44817 1.46194 Alpha virt. eigenvalues -- 1.46692 1.47117 1.48221 1.48367 1.48682 Alpha virt. eigenvalues -- 1.49062 1.49674 1.50215 1.52012 1.52602 Alpha virt. eigenvalues -- 1.53373 1.54443 1.54975 1.55339 1.57701 Alpha virt. eigenvalues -- 1.58173 1.58326 1.59074 1.60003 1.60242 Alpha virt. eigenvalues -- 1.60998 1.61588 1.62450 1.62909 1.63743 Alpha virt. eigenvalues -- 1.63993 1.64175 1.64879 1.66114 1.66711 Alpha virt. eigenvalues -- 1.67105 1.67415 1.68889 1.69542 1.70224 Alpha virt. eigenvalues -- 1.70825 1.71251 1.71810 1.72684 1.73347 Alpha virt. eigenvalues -- 1.73727 1.74482 1.75035 1.75970 1.76138 Alpha virt. eigenvalues -- 1.76247 1.77106 1.77237 1.78802 1.79569 Alpha virt. eigenvalues -- 1.79736 1.80064 1.80556 1.80905 1.81122 Alpha virt. eigenvalues -- 1.82143 1.82994 1.83511 1.84613 1.85224 Alpha virt. eigenvalues -- 1.85709 1.86025 1.86847 1.87134 1.87555 Alpha virt. eigenvalues -- 1.87941 1.89213 1.89714 1.90424 1.90890 Alpha virt. eigenvalues -- 1.91072 1.91573 1.92253 1.92860 1.93026 Alpha virt. eigenvalues -- 1.94041 1.94063 1.94829 1.95079 1.95353 Alpha virt. eigenvalues -- 1.96294 1.96735 1.97407 1.98652 1.99150 Alpha virt. eigenvalues -- 2.00139 2.02498 2.02750 2.02944 2.04045 Alpha virt. eigenvalues -- 2.04477 2.05242 2.06432 2.06537 2.06630 Alpha virt. eigenvalues -- 2.07585 2.07829 2.08568 2.09523 2.10208 Alpha virt. eigenvalues -- 2.11180 2.11875 2.12405 2.14196 2.14494 Alpha virt. eigenvalues -- 2.14919 2.16163 2.16661 2.17140 2.17333 Alpha virt. eigenvalues -- 2.18021 2.18756 2.18868 2.19185 2.20282 Alpha virt. eigenvalues -- 2.20777 2.21230 2.21658 2.21898 2.22579 Alpha virt. eigenvalues -- 2.23266 2.24102 2.24302 2.24741 2.25559 Alpha virt. eigenvalues -- 2.26457 2.27024 2.28287 2.28586 2.29090 Alpha virt. eigenvalues -- 2.29215 2.30600 2.31533 2.32218 2.32519 Alpha virt. eigenvalues -- 2.33737 2.34500 2.34854 2.35985 2.37652 Alpha virt. eigenvalues -- 2.38179 2.38853 2.39105 2.39645 2.40994 Alpha virt. eigenvalues -- 2.41917 2.42607 2.44338 2.44555 2.45012 Alpha virt. eigenvalues -- 2.45640 2.46257 2.46368 2.47466 2.47979 Alpha virt. eigenvalues -- 2.48853 2.49550 2.49764 2.51063 2.52187 Alpha virt. eigenvalues -- 2.52627 2.53715 2.53746 2.54961 2.55493 Alpha virt. eigenvalues -- 2.56255 2.56864 2.57790 2.60562 2.60827 Alpha virt. eigenvalues -- 2.61127 2.62578 2.63841 2.64156 2.65360 Alpha virt. eigenvalues -- 2.66188 2.66732 2.67379 2.68661 2.69898 Alpha virt. eigenvalues -- 2.70323 2.71127 2.71346 2.71844 2.73424 Alpha virt. eigenvalues -- 2.74137 2.76064 2.76684 2.77764 2.78324 Alpha virt. eigenvalues -- 2.80107 2.80869 2.81113 2.81669 2.82315 Alpha virt. eigenvalues -- 2.83143 2.83489 2.84998 2.85146 2.86119 Alpha virt. eigenvalues -- 2.87496 2.89468 2.89831 2.91948 2.92246 Alpha virt. eigenvalues -- 2.93887 2.96507 2.97248 2.97896 2.99466 Alpha virt. eigenvalues -- 2.99844 3.01198 3.02172 3.03385 3.05509 Alpha virt. eigenvalues -- 3.07547 3.09728 3.13517 3.20522 3.25391 Alpha virt. eigenvalues -- 3.31686 3.35348 3.41858 3.47021 3.48519 Alpha virt. eigenvalues -- 3.50121 3.67567 3.68569 3.72787 3.79353 Alpha virt. eigenvalues -- 3.90464 3.90622 3.90754 3.91863 3.92863 Alpha virt. eigenvalues -- 3.94059 4.02960 4.05818 4.07114 4.08829 Alpha virt. eigenvalues -- 4.09102 4.09383 4.09993 4.15608 4.15702 Alpha virt. eigenvalues -- 4.18647 4.18877 4.20164 4.23447 4.24859 Alpha virt. eigenvalues -- 4.26409 4.27054 4.29703 4.31400 4.35860 Alpha virt. eigenvalues -- 4.36676 4.38472 4.42523 4.43654 4.47777 Alpha virt. eigenvalues -- 4.48976 4.52279 4.59129 4.59194 4.68739 Alpha virt. eigenvalues -- 4.73097 4.77238 4.77715 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C 0.178568 2 C 0.199336 3 C -0.350561 4 C -0.168248 5 C 0.087661 6 C 0.073294 7 C -0.066559 8 C -0.066650 9 C 0.221595 10 C 0.471292 11 C 0.517538 12 C 0.119746 13 C 0.128210 14 C 0.050342 15 C 0.100613 16 C 0.112155 17 C 0.037124 18 C 0.283020 19 C 0.298837 20 C 0.054917 21 C 0.476189 22 N -0.732524 23 N -0.710692 24 N -0.538570 25 N -0.537935 26 N -0.549414 27 N -0.493205 28 N -0.487769 29 O -0.614785 30 O -0.603840 31 O -0.599851 32 O -0.618523 33 O -0.479760 34 O -0.497198 35 O -0.566134 36 O -0.549216 37 O -0.558120 38 O -0.517509 39 O -0.544135 40 O -0.350058 41 O -0.383905 42 O -0.334613 43 P 0.894072 44 P 0.826997 45 H 0.157852 46 H 0.181927 47 H 0.152752 48 H 0.125625 49 H 0.123096 50 H 0.157278 51 H 0.154362 52 H 0.136126 53 H 0.187865 54 H 0.126581 55 H 0.209258 56 H 0.147918 57 H 0.187078 58 H 0.135787 59 H 0.133222 60 H 0.142752 61 H 0.145518 62 H 0.189530 63 H 0.155452 64 H 0.339090 65 H 0.349125 66 H 0.339428 67 H 0.320052 68 H 0.394665 69 H 0.404634 70 H 0.402764 71 H 0.406753 72 H 0.429139 73 H 0.452640 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.336421 2 C 0.381263 3 C -0.072184 4 C -0.045152 5 C 0.244939 6 C 0.227656 7 C 0.257432 8 C 0.269190 9 C 0.221595 10 C 0.471292 11 C 0.517538 12 C 0.267664 13 C 0.315287 14 C 0.186129 15 C 0.233835 16 C 0.254907 17 C 0.182642 18 C 0.472549 19 C 0.454289 20 C 0.054917 21 C 0.476189 22 N -0.044309 23 N -0.051212 24 N -0.538570 25 N -0.537935 26 N -0.549414 27 N -0.493205 28 N -0.487769 29 O -0.220120 30 O -0.199206 31 O -0.197087 32 O -0.211770 33 O -0.050621 34 O -0.044558 35 O -0.566134 36 O -0.549216 37 O -0.558120 38 O -0.517509 39 O -0.544135 40 O -0.350058 41 O -0.383905 42 O -0.334613 43 P 0.894072 44 P 0.826997 45 H 0.000000 46 H 0.000000 47 H 0.000000 48 H 0.000000 49 H 0.000000 50 H 0.000000 51 H 0.000000 52 H 0.000000 53 H 0.000000 54 H 0.000000 55 H 0.000000 56 H 0.000000 57 H 0.000000 58 H 0.000000 59 H 0.000000 60 H 0.000000 61 H 0.000000 62 H 0.000000 63 H 0.000000 64 H 0.000000 65 H 0.000000 66 H 0.000000 67 H 0.000000 68 H 0.000000 69 H 0.000000 70 H 0.000000 71 H 0.000000 72 H 0.000000 73 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 57877.1185 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 8.0996 Y= 6.4385 Z= -5.3783 Tot= 11.6612 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Internal Forces: Max 0.197526955 RMS 0.029836383 Step number 1 out of a maximum of 421 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 0.00302 0.00355 0.00853 Eigenvalues --- 0.00992 0.01246 0.01250 0.01317 0.01338 Eigenvalues --- 0.01345 0.01363 0.01376 0.01837 0.01895 Eigenvalues --- 0.01981 0.02084 0.02100 0.02167 0.02230 Eigenvalues --- 0.02232 0.02271 0.02313 0.02349 0.02356 Eigenvalues --- 0.02388 0.02399 0.02483 0.02487 0.02563 Eigenvalues --- 0.02597 0.02607 0.02691 0.02822 0.02904 Eigenvalues --- 0.02905 0.03019 0.03022 0.03214 0.03215 Eigenvalues --- 0.03462 0.03630 0.04215 0.04274 0.04529 Eigenvalues --- 0.04724 0.04849 0.04880 0.04996 0.05016 Eigenvalues --- 0.05051 0.05115 0.05215 0.05297 0.05305 Eigenvalues --- 0.05335 0.05336 0.05382 0.05438 0.05506 Eigenvalues --- 0.05510 0.05809 0.05871 0.06013 0.06078 Eigenvalues --- 0.06093 0.06104 0.06302 0.06559 0.07012 Eigenvalues --- 0.07768 0.07775 0.08541 0.08721 0.10564 Eigenvalues --- 0.10673 0.10676 0.11705 0.11713 0.11723 Eigenvalues --- 0.13406 0.13413 0.13437 0.13689 0.13999 Eigenvalues --- 0.14040 0.14710 0.14817 0.15294 0.15550 Eigenvalues --- 0.15681 0.15730 0.15997 0.15999 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 0.16744 0.17241 0.19008 Eigenvalues --- 0.19681 0.19986 0.20233 0.22016 0.22089 Eigenvalues --- 0.22107 0.22281 0.22405 0.22576 0.22623 Eigenvalues --- 0.23225 0.23418 0.23522 0.23654 0.24985 Eigenvalues --- 0.24994 0.24996 0.24997 0.24999 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25475 0.25897 0.27233 0.27747 Eigenvalues --- 0.28069 0.28086 0.28192 0.28442 0.33860 Eigenvalues --- 0.33986 0.34106 0.34147 0.34147 0.34196 Eigenvalues --- 0.34198 0.34216 0.34233 0.34242 0.34283 Eigenvalues --- 0.34341 0.34494 0.34508 0.34510 0.36974 Eigenvalues --- 0.37595 0.38365 0.38426 0.39781 0.39853 Eigenvalues --- 0.40468 0.40507 0.41226 0.41462 0.41537 Eigenvalues --- 0.41739 0.43165 0.43923 0.44338 0.48376 Eigenvalues --- 0.48420 0.48570 0.49431 0.50204 0.50460 Eigenvalues --- 0.51000 0.51066 0.51132 0.51311 0.51412 Eigenvalues --- 0.51581 0.51937 0.52992 0.53276 0.54776 Eigenvalues --- 0.55535 0.55737 0.56582 0.57166 0.57447 Eigenvalues --- 0.59318 0.61021 0.61163 0.61180 0.61216 Eigenvalues --- 0.64925 0.71556 0.76728 0.77136 0.92893 Eigenvalues --- 0.93715 0.93863 0.93913 0.97317 0.99167 Eigenvalues --- 0.99299 0.99716 0.998501000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Quadratic step=1.665D+00 exceeds max=3.000D-01 adjusted using Lamda=-1.296D+00. Angle between NR and scaled steps= 47.18 degrees. Angle between quadratic step and forces= 8.13 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07867504 RMS(Int)= 0.00051942 Iteration 2 RMS(Cart)= 0.00232566 RMS(Int)= 0.00003321 Iteration 3 RMS(Cart)= 0.00000185 RMS(Int)= 0.00003321 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003321 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57038 -0.01077 0.00000 -0.00614 -0.00612 2.56427 R2 2.56649 -0.02793 0.00000 -0.01555 -0.01552 2.55096 R3 1.92753 0.05338 0.00000 0.03069 0.03069 1.95822 R4 2.54384 -0.02627 0.00000 -0.01444 -0.01445 2.52939 R5 2.55422 0.03386 0.00000 0.01826 0.01826 2.57248 R6 1.93247 0.04862 0.00000 0.02802 0.02802 1.96049 R7 2.74282 0.04662 0.00000 0.02761 0.02763 2.77045 R8 2.78343 0.03971 0.00000 0.02375 0.02376 2.80719 R9 2.06759 0.00853 0.00000 0.00521 0.00521 2.07279 R10 2.06504 0.01173 0.00000 0.00715 0.00715 2.07219 R11 2.53517 0.00730 0.00000 0.00403 0.00403 2.53921 R12 1.88195 0.07907 0.00000 0.04442 0.04442 1.92637 R13 2.52741 0.05459 0.00000 0.02941 0.02941 2.55681 R14 1.88036 0.07964 0.00000 0.04471 0.04471 1.92507 R15 2.56307 0.00094 0.00000 0.00043 0.00043 2.56350 R16 2.52931 0.03548 0.00000 0.01914 0.01913 2.54845 R17 1.88241 0.08070 0.00000 0.04535 0.04535 1.92775 R18 2.91182 -0.00923 0.00000 -0.00584 -0.00584 2.90598 R19 2.53256 0.06611 0.00000 0.03540 0.03540 2.56796 R20 2.06997 0.00458 0.00000 0.00279 0.00279 2.07276 R21 2.07082 0.00206 0.00000 0.00126 0.00126 2.07208 R22 2.91987 -0.01359 0.00000 -0.00862 -0.00862 2.91125 R23 2.51484 0.07945 0.00000 0.04206 0.04206 2.55690 R24 2.06968 0.00457 0.00000 0.00279 0.00279 2.07246 R25 2.06924 0.00220 0.00000 0.00134 0.00134 2.07059 R26 2.66019 0.00352 0.00000 0.00232 0.00229 2.66248 R27 2.63651 0.00566 0.00000 0.00370 0.00369 2.64020 R28 2.53396 0.03845 0.00000 0.02055 0.02055 2.55450 R29 2.47243 0.05301 0.00000 0.02726 0.02726 2.49969 R30 2.57135 -0.02229 0.00000 -0.01219 -0.01219 2.55916 R31 2.56555 -0.02903 0.00000 -0.01590 -0.01590 2.54965 R32 2.53882 0.02674 0.00000 0.01458 0.01459 2.55341 R33 2.93003 -0.00072 0.00000 -0.00040 -0.00040 2.92964 R34 2.70634 -0.00115 0.00000 -0.00074 -0.00074 2.70561 R35 2.07354 0.00226 0.00000 0.00138 0.00138 2.07492 R36 2.90239 -0.00285 0.00000 -0.00177 -0.00178 2.90061 R37 2.69128 0.00458 0.00000 0.00255 0.00254 2.69382 R38 2.07151 0.00103 0.00000 0.00063 0.00063 2.07214 R39 2.91393 0.00019 0.00000 0.00025 0.00026 2.91418 R40 2.69516 0.00132 0.00000 0.00077 0.00077 2.69594 R41 2.06856 0.00408 0.00000 0.00249 0.00249 2.07105 R42 2.90101 0.00183 0.00000 0.00128 0.00128 2.90229 R43 2.69613 -0.00865 0.00000 -0.00506 -0.00506 2.69108 R44 2.07001 0.00336 0.00000 0.00205 0.00205 2.07206 R45 2.91000 -0.00204 0.00000 -0.00125 -0.00125 2.90875 R46 2.69257 -0.00684 0.00000 -0.00399 -0.00399 2.68858 R47 2.06939 0.00260 0.00000 0.00159 0.00159 2.07098 R48 2.95302 -0.00665 0.00000 -0.00419 -0.00418 2.94884 R49 2.69921 -0.00337 0.00000 -0.00197 -0.00197 2.69723 R50 2.06481 0.00478 0.00000 0.00291 0.00291 2.06772 R51 2.70923 0.00271 0.00000 0.00160 0.00160 2.71082 R52 2.70453 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-1.40008 -0.00403 0.00000 -0.00293 -0.00293 -1.40301 D137 2.74446 0.00503 0.00000 0.00344 0.00344 2.74790 D138 0.74346 -0.00309 0.00000 -0.00235 -0.00234 0.74111 D139 0.68861 -0.00210 0.00000 -0.00145 -0.00144 0.68717 D140 -1.45003 0.00697 0.00000 0.00492 0.00493 -1.44510 D141 2.83216 -0.00116 0.00000 -0.00086 -0.00086 2.83129 D142 -1.05012 -0.00005 0.00000 -0.00004 -0.00005 -1.05017 D143 -3.10073 0.00033 0.00000 0.00032 0.00032 -3.10042 D144 1.07535 0.00234 0.00000 0.00173 0.00174 1.07708 D145 2.13660 -0.00615 0.00000 -0.00446 -0.00447 2.13213 D146 -0.10165 0.00496 0.00000 0.00353 0.00354 -0.09811 D147 -2.04644 -0.00024 0.00000 -0.00017 -0.00016 -2.04659 D148 -2.03314 -0.01127 0.00000 -0.00826 -0.00827 -2.04141 D149 2.01179 -0.00015 0.00000 -0.00027 -0.00026 2.01153 D150 0.06701 -0.00536 0.00000 -0.00396 -0.00396 0.06304 D151 0.07536 -0.00549 0.00000 -0.00401 -0.00402 0.07133 D152 -2.16289 0.00563 0.00000 0.00398 0.00399 -2.15891 D153 2.17550 0.00042 0.00000 0.00029 0.00029 2.17579 D154 -3.09419 -0.00584 0.00000 -0.00401 -0.00401 -3.09820 D155 1.12761 0.00573 0.00000 0.00397 0.00397 1.13157 D156 -1.04850 0.00155 0.00000 0.00115 0.00114 -1.04736 D157 -1.47119 0.00071 0.00000 0.00062 0.00062 -1.47057 D158 1.66772 0.00155 0.00000 0.00125 0.00126 1.66898 D159 0.57201 0.00125 0.00000 0.00081 0.00080 0.57280 D160 -2.57226 0.00209 0.00000 0.00145 0.00143 -2.57083 D161 2.66084 0.00016 0.00000 0.00020 0.00020 2.66105 D162 -0.48343 0.00100 0.00000 0.00084 0.00084 -0.48258 D163 -0.74591 -0.00081 0.00000 -0.00064 -0.00064 -0.74655 D164 -2.89833 -0.00498 0.00000 -0.00334 -0.00334 -2.90167 D165 1.28226 0.00072 0.00000 0.00058 0.00059 1.28285 D166 -2.45298 -0.00164 0.00000 -0.00084 -0.00087 -2.45385 D167 0.72386 -0.00121 0.00000 -0.00053 -0.00056 0.72330 D168 -0.29580 0.00027 0.00000 -0.00015 -0.00012 -0.29592 D169 2.88104 0.00069 0.00000 0.00017 0.00020 2.88123 D170 1.70405 0.00134 0.00000 0.00099 0.00098 1.70504 D171 -1.40230 0.00177 0.00000 0.00130 0.00130 -1.40100 D172 -0.26746 -0.00356 0.00000 -0.00262 -0.00264 -0.27010 D173 -2.56300 0.00580 0.00000 0.00409 0.00410 -2.55890 D174 1.71780 -0.00293 0.00000 -0.00221 -0.00220 1.71560 D175 0.47413 -0.00403 0.00000 -0.00304 -0.00304 0.47109 D176 -2.68910 -0.00341 0.00000 -0.00260 -0.00260 -2.69169 D177 -2.66715 -0.00438 0.00000 -0.00330 -0.00330 -2.67045 D178 0.45281 -0.00376 0.00000 -0.00286 -0.00286 0.44996 D179 3.13942 0.00010 0.00000 0.00009 0.00009 3.13951 D180 0.01604 -0.00030 0.00000 -0.00021 -0.00021 0.01582 D181 0.01777 0.00002 0.00000 -0.00000 0.00000 0.01777 D182 -3.10562 -0.00038 0.00000 -0.00030 -0.00030 -3.10592 D183 -3.09373 0.00884 0.00000 0.00605 0.00607 -3.08767 D184 1.14046 -0.02459 0.00000 -0.01713 -0.01706 1.12340 D185 -0.90487 0.01468 0.00000 0.01029 0.01020 -0.89467 D186 1.01876 -0.00378 0.00000 -0.00264 -0.00256 1.01619 D187 -1.11670 -0.02630 0.00000 -0.01851 -0.01848 -1.13518 D188 3.09069 0.02260 0.00000 0.01561 0.01550 3.10620 D189 -2.98708 0.01866 0.00000 0.01291 0.01284 -2.97424 D190 1.24077 -0.00738 0.00000 -0.00522 -0.00524 1.23554 D191 -0.89430 -0.01965 0.00000 -0.01390 -0.01381 -0.90811 D192 1.24884 0.03126 0.00000 0.02176 0.02173 1.27057 D193 -0.83867 -0.00233 0.00000 -0.00155 -0.00157 -0.84024 D194 -2.96705 -0.02285 0.00000 -0.01571 -0.01566 -2.98271 D195 -1.33288 -0.01706 0.00000 -0.01199 -0.01189 -1.34477 D196 0.80585 -0.00628 0.00000 -0.00438 -0.00438 0.80146 D197 2.87803 0.01946 0.00000 0.01349 0.01340 2.89143 D198 3.09501 -0.02274 0.00000 -0.01626 -0.01603 3.07898 D199 -1.14599 0.00081 0.00000 0.00031 0.00030 -1.14568 D200 1.00287 0.00927 0.00000 0.00658 0.00635 1.00922 Item Value Threshold Converged? Maximum Force 0.197527 0.002500 NO RMS Force 0.029836 0.001667 NO Maximum Displacement 0.309001 0.010000 NO RMS Displacement 0.079104 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H29N7O14P2)] Deg. of freedom 213 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -9.750220 -2.268500 -1.576829 2 6 0 -6.844962 -0.743061 1.392555 3 6 0 8.375022 -1.016964 -2.917846 4 6 0 6.961006 -0.631488 -2.953857 5 6 0 6.223264 -0.677845 -1.831765 6 6 0 7.988276 -1.520897 -0.566818 7 6 0 -2.779785 1.551335 -0.477320 8 6 0 3.601831 1.693661 1.359469 9 6 0 -8.571655 -1.891916 0.863943 10 6 0 -9.724704 -2.693891 0.752646 11 6 0 -8.054557 -1.327284 -0.304722 12 6 0 -4.048690 1.072901 -1.202403 13 6 0 4.328694 0.361039 1.622397 14 6 0 -5.079235 2.205905 -1.442605 15 6 0 5.653629 0.575266 2.367165 16 6 0 -6.415889 1.586673 -0.986488 17 6 0 6.513048 -0.607632 1.897159 18 6 0 -6.092648 0.087120 -0.859486 19 6 0 5.890390 -1.062740 0.540615 20 6 0 8.865760 -1.498705 -1.601100 21 6 0 10.189980 -1.911424 -1.450353 22 7 0 -10.274954 -3.309369 1.786161 23 7 0 11.154877 -1.444211 -2.208798 24 7 0 -10.284438 -2.845848 -0.471118 25 7 0 -8.633702 -1.512813 -1.509113 26 7 0 -7.807873 -1.513406 1.913080 27 7 0 -6.952278 -0.626187 0.040536 28 7 0 6.717738 -1.074170 -0.636337 29 8 0 -5.072228 2.639247 -2.801808 30 8 0 5.439416 0.670124 3.771820 31 8 0 -7.506398 1.826599 -1.868191 32 8 0 6.512223 -1.656437 2.865267 33 8 0 0.057839 -0.680798 0.454566 34 8 0 1.713418 3.418888 -0.581162 35 8 0 10.536301 -2.721742 -0.582957 36 8 0 -1.012714 0.803081 1.998577 37 8 0 0.990844 3.254712 1.686598 38 8 0 -4.730205 0.081877 -0.425678 39 8 0 4.705057 -0.260239 0.395840 40 8 0 -1.931030 0.526346 -0.202297 41 8 0 2.410302 1.492245 0.750828 42 8 0 0.129081 1.726573 0.001962 43 15 0 -0.672406 0.602447 0.598487 44 15 0 1.319055 2.477706 0.498407 45 1 0 -10.205332 -2.412637 -2.496558 46 1 0 -6.105452 -0.295594 1.966309 47 1 0 8.513830 -1.814379 -3.658115 48 1 0 8.953141 -0.146090 -3.249196 49 1 0 6.545704 -0.332564 -3.835516 50 1 0 5.248736 -0.400331 -1.936820 51 1 0 8.326465 -1.886471 0.323482 52 1 0 -2.289502 2.286085 -1.127600 53 1 0 -3.084323 2.058172 0.446088 54 1 0 4.232514 2.330423 0.727389 55 1 0 3.463934 2.189429 2.326822 56 1 0 -3.755385 0.610013 -2.153883 57 1 0 3.677075 -0.326679 2.174494 58 1 0 -4.876335 3.094585 -0.834175 59 1 0 6.132913 1.504870 2.037910 60 1 0 -6.683126 1.987409 -0.002099 61 1 0 7.546867 -0.260499 1.807908 62 1 0 -6.135918 -0.388251 -1.848490 63 1 0 5.526337 -2.091145 0.660773 64 1 0 -11.149809 -3.692781 1.700668 65 1 0 -9.801131 -3.385574 2.615828 66 1 0 12.055176 -1.745978 -2.079734 67 1 0 10.973779 -0.789392 -2.886052 68 1 0 -4.176285 3.003798 -2.947233 69 1 0 6.319688 0.828400 4.164066 70 1 0 -7.597914 2.799308 -1.903183 71 1 0 7.108524 -2.344073 2.509102 72 1 0 0.383960 -0.943532 -0.354425 73 1 0 2.409968 3.990067 -0.455106 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1370485 0.0175559 0.0173267 726 basis functions, 1396 primitive gaussians, 726 cartesian basis functions 173 alpha electrons 173 beta electrons nuclear repulsion energy 5769.4270335621 Hartrees. NAtoms= 73 NActive= 73 NUniq= 73 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 1.94D+04 ExpMxC= 2.91D+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) = -2936.67283005 A.U. after 15 cycles Convg = 0.4561D-08 -V/T = 2.0064 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.124895760 RMS 0.019543814 Step number 2 out of a maximum of 421 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.99D-01 RLast= 3.00D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00230 0.00230 0.00302 0.00355 0.00852 Eigenvalues --- 0.00992 0.01246 0.01250 0.01317 0.01338 Eigenvalues --- 0.01345 0.01363 0.01379 0.01839 0.01889 Eigenvalues --- 0.01977 0.02081 0.02100 0.02168 0.02230 Eigenvalues --- 0.02232 0.02271 0.02312 0.02344 0.02356 Eigenvalues --- 0.02388 0.02399 0.02483 0.02487 0.02563 Eigenvalues --- 0.02597 0.02607 0.02693 0.02828 0.02904 Eigenvalues --- 0.02905 0.03018 0.03019 0.03214 0.03215 Eigenvalues --- 0.03484 0.03639 0.04215 0.04273 0.04560 Eigenvalues --- 0.04773 0.04841 0.04893 0.05002 0.05031 Eigenvalues --- 0.05054 0.05122 0.05216 0.05303 0.05305 Eigenvalues --- 0.05335 0.05337 0.05394 0.05439 0.05506 Eigenvalues --- 0.05510 0.05825 0.05883 0.06023 0.06067 Eigenvalues --- 0.06089 0.06116 0.06281 0.06517 0.07030 Eigenvalues --- 0.07777 0.07778 0.08559 0.08701 0.10550 Eigenvalues --- 0.10578 0.10652 0.11629 0.11696 0.11712 Eigenvalues --- 0.13441 0.13657 0.13712 0.13740 0.13996 Eigenvalues --- 0.14030 0.14687 0.14694 0.15320 0.15563 Eigenvalues --- 0.15576 0.15589 0.15946 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 --- 0.16000 0.16058 0.16776 0.17268 0.18999 Eigenvalues --- 0.19667 0.19961 0.20215 0.21999 0.22084 Eigenvalues --- 0.22097 0.22181 0.22255 0.22526 0.22544 Eigenvalues --- 0.23253 0.23417 0.23502 0.23642 0.24844 Eigenvalues --- 0.24984 0.24995 0.24997 0.24998 0.24999 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25441 0.25594 0.25888 0.27236 0.27746 Eigenvalues --- 0.28061 0.28086 0.28192 0.28437 0.33861 Eigenvalues --- 0.33986 0.34106 0.34146 0.34148 0.34195 Eigenvalues --- 0.34199 0.34217 0.34233 0.34242 0.34283 Eigenvalues --- 0.34344 0.34496 0.34508 0.34589 0.37016 Eigenvalues --- 0.37591 0.38354 0.38431 0.39762 0.39843 Eigenvalues --- 0.40467 0.40506 0.41223 0.41456 0.41537 Eigenvalues --- 0.41731 0.43175 0.43977 0.44406 0.48396 Eigenvalues --- 0.48502 0.49168 0.49419 0.50222 0.50505 Eigenvalues --- 0.51031 0.51129 0.51214 0.51308 0.51409 Eigenvalues --- 0.51578 0.51919 0.53030 0.53270 0.54828 Eigenvalues --- 0.55501 0.55687 0.56490 0.57048 0.57437 Eigenvalues --- 0.59167 0.61058 0.61167 0.61203 0.62855 Eigenvalues --- 0.64973 0.72187 0.76874 0.79110 0.83104 Eigenvalues --- 0.93273 0.93886 0.94847 0.96341 0.98415 Eigenvalues --- 0.99215 0.99586 0.997991000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 DIIS coeff's: 2.93017 -1.93017 Cosine: 0.998 > 0.970 Length: 1.002 GDIIS step was calculated using 2 of the last 2 vectors. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.277 Iteration 1 RMS(Cart)= 0.09360888 RMS(Int)= 0.00186116 Iteration 2 RMS(Cart)= 0.00512937 RMS(Int)= 0.00022975 Iteration 3 RMS(Cart)= 0.00000897 RMS(Int)= 0.00022973 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00022973 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.56427 -0.00893 -0.00327 -0.00330 -0.00652 2.55774 R2 2.55096 -0.01960 -0.00830 -0.00233 -0.01057 2.54040 R3 1.95822 0.03829 0.01641 0.00595 0.02236 1.98057 R4 2.52939 -0.02130 -0.00772 -0.00643 -0.01415 2.51524 R5 2.57248 0.02396 0.00976 0.00240 0.01215 2.58463 R6 1.96049 0.03455 0.01498 0.00487 0.01985 1.98034 R7 2.77045 0.03448 0.01477 0.00809 0.02288 2.79334 R8 2.80719 0.02874 0.01270 0.00600 0.01873 2.82592 R9 2.07279 0.00597 0.00278 0.00087 0.00365 2.07645 R10 2.07219 0.00854 0.00382 0.00197 0.00579 2.07798 R11 2.53921 0.00312 0.00216 -0.00242 -0.00026 2.53894 R12 1.92637 0.05406 0.02375 0.00365 0.02739 1.95376 R13 2.55681 0.03844 0.01572 0.00377 0.01947 2.57628 R14 1.92507 0.05394 0.02390 0.00279 0.02669 1.95176 R15 2.56350 -0.00116 0.00023 -0.00264 -0.00241 2.56109 R16 2.54845 0.02465 0.01023 0.00205 0.01225 2.56070 R17 1.92775 0.05482 0.02424 0.00312 0.02736 1.95511 R18 2.90598 -0.00853 -0.00312 -0.00702 -0.01014 2.89584 R19 2.56796 0.04771 0.01893 0.00617 0.02509 2.59306 R20 2.07276 0.00298 0.00149 -0.00005 0.00144 2.07420 R21 2.07208 0.00124 0.00067 -0.00026 0.00042 2.07250 R22 2.91125 -0.01224 -0.00461 -0.00957 -0.01417 2.89707 R23 2.55690 0.05622 0.02249 0.00563 0.02812 2.58502 R24 2.07246 0.00283 0.00149 -0.00040 0.00109 2.07355 R25 2.07059 0.00143 0.00072 -0.00004 0.00068 2.07126 R26 2.66248 0.00201 0.00123 -0.00010 0.00106 2.66355 R27 2.64020 0.00362 0.00197 0.00084 0.00277 2.64297 R28 2.55450 0.02759 0.01098 0.00323 0.01422 2.56873 R29 2.49969 0.03528 0.01457 0.00065 0.01522 2.51490 R30 2.55916 -0.01573 -0.00652 -0.00179 -0.00831 2.55085 R31 2.54965 -0.02008 -0.00850 -0.00151 -0.01000 2.53965 R32 2.55341 0.02098 0.00780 0.00535 0.01314 2.56655 R33 2.92964 -0.00045 -0.00021 0.00038 0.00017 2.92980 R34 2.70561 -0.00086 -0.00039 -0.00165 -0.00206 2.70354 R35 2.07492 0.00177 0.00074 0.00070 0.00143 2.07636 R36 2.90061 -0.00262 -0.00095 -0.00284 -0.00402 2.89659 R37 2.69382 0.00395 0.00136 -0.00081 0.00045 2.69428 R38 2.07214 0.00089 0.00034 0.00051 0.00085 2.07299 R39 2.91418 0.00083 0.00014 0.00473 0.00487 2.91906 R40 2.69594 0.00019 0.00041 -0.00132 -0.00090 2.69503 R41 2.07105 0.00331 0.00133 0.00150 0.00283 2.07388 R42 2.90229 0.00210 0.00068 0.00435 0.00501 2.90730 R43 2.69108 -0.00734 -0.00270 -0.00326 -0.00597 2.68511 R44 2.07206 0.00280 0.00110 0.00139 0.00249 2.07455 R45 2.90875 -0.00169 -0.00067 0.00044 -0.00024 2.90852 R46 2.68858 -0.00621 -0.00213 -0.00335 -0.00549 2.68309 R47 2.07098 0.00220 0.00085 0.00116 0.00201 2.07298 R48 2.94884 -0.00552 -0.00223 -0.00032 -0.00234 2.94650 R49 2.69723 -0.00330 -0.00106 -0.00215 -0.00320 2.69403 R50 2.06772 0.00357 0.00156 0.00102 0.00258 2.07030 R51 2.71082 0.00215 0.00085 0.00074 0.00159 2.71242 R52 2.70202 -0.00315 -0.00134 -0.00298 -0.00430 2.69772 R53 2.07524 -0.00038 -0.00022 0.00016 -0.00006 2.07518 R54 2.71874 0.01312 0.00537 0.00382 0.00919 2.72793 R55 2.71883 -0.00858 -0.00325 -0.00443 -0.00754 2.71129 R56 2.07405 0.00411 0.00172 0.00156 0.00327 2.07732 R57 2.63657 0.06015 0.02559 0.00545 0.03105 2.66762 R58 2.48163 0.06458 0.02858 -0.00669 0.02189 2.50352 R59 2.33664 0.02240 0.01282 -0.01097 0.00185 2.33849 R60 1.81225 0.05245 0.02344 -0.00313 0.02031 1.83256 R61 1.81125 0.05297 0.02370 -0.00333 0.02038 1.83162 R62 1.81085 0.05260 0.02327 -0.00246 0.02081 1.83166 R63 1.81281 0.05405 0.02440 -0.00403 0.02036 1.83318 R64 1.84842 -0.00800 -0.00320 -0.00144 -0.00464 1.84378 R65 1.84554 -0.00611 -0.00240 -0.00122 -0.00362 1.84192 R66 1.84746 -0.00703 -0.00278 -0.00136 -0.00414 1.84332 R67 1.84698 -0.00632 -0.00251 -0.00119 -0.00370 1.84328 R68 2.80336 0.11458 0.04243 -0.00378 0.03865 2.84201 R69 1.72147 0.07166 0.03181 -0.00940 0.02241 1.74387 R70 2.80726 0.12049 0.04423 -0.00303 0.04120 2.84846 R71 1.71884 0.06655 0.02916 -0.00761 0.02155 1.74039 R72 2.74909 0.02871 0.01195 -0.00390 0.00805 2.75714 R73 2.75360 0.03564 0.01464 -0.00442 0.01022 2.76382 R74 2.82271 0.10497 0.03951 -0.00277 0.03674 2.85945 R75 2.81922 0.10150 0.03753 -0.00106 0.03647 2.85569 R76 2.84206 0.12490 0.04747 -0.00391 0.04356 2.88563 R77 2.81987 0.11942 0.04573 -0.00640 0.03933 2.85920 A1 2.12108 0.03679 0.01586 0.02267 0.03862 2.15970 A2 2.08419 -0.01897 -0.00801 -0.01350 -0.02155 2.06264 A3 2.07790 -0.01782 -0.00785 -0.00917 -0.01706 2.06084 A4 1.95944 0.00535 0.00184 0.00488 0.00664 1.96608 A5 2.14833 0.00220 0.00080 0.00661 0.00745 2.15578 A6 2.17540 -0.00754 -0.00264 -0.01147 -0.01408 2.16132 A7 2.01049 -0.01774 -0.00722 -0.01626 -0.02336 1.98713 A8 1.87196 0.00843 0.00353 0.01215 0.01567 1.88763 A9 1.86738 0.00849 0.00354 0.01006 0.01361 1.88099 A10 1.89722 0.00473 0.00193 0.00450 0.00654 1.90376 A11 1.92968 0.00428 0.00173 0.00303 0.00480 1.93448 A12 1.88254 -0.00788 -0.00342 -0.01357 -0.01708 1.86546 A13 2.09436 0.01219 0.00485 0.01105 0.01591 2.11027 A14 2.08436 -0.00438 -0.00163 -0.00409 -0.00572 2.07864 A15 2.10446 -0.00781 -0.00323 -0.00696 -0.01019 2.09427 A16 2.14990 -0.00498 -0.00216 -0.00162 -0.00383 2.14607 A17 2.01497 0.01803 0.00723 0.02380 0.03105 2.04603 A18 2.11827 -0.01305 -0.00506 -0.02218 -0.02722 2.09104 A19 2.17086 -0.00160 -0.00073 0.00005 -0.00077 2.17009 A20 2.04522 0.00417 0.00168 0.00525 0.00691 2.05213 A21 2.06694 -0.00254 -0.00094 -0.00502 -0.00598 2.06096 A22 1.95642 -0.00569 -0.00177 -0.00977 -0.01153 1.94489 A23 1.87308 0.00077 -0.00027 0.00647 0.00617 1.87925 A24 1.88779 0.00431 0.00160 0.00794 0.00950 1.89730 A25 1.92417 0.00238 0.00123 -0.00287 -0.00163 1.92255 A26 1.93016 -0.00038 -0.00030 -0.00310 -0.00337 1.92679 A27 1.88997 -0.00121 -0.00045 0.00213 0.00162 1.89159 A28 1.94281 -0.00261 -0.00035 -0.00837 -0.00873 1.93408 A29 1.90634 -0.00272 -0.00170 0.00142 -0.00028 1.90606 A30 1.87559 0.00197 0.00048 0.00519 0.00565 1.88124 A31 1.91091 0.00353 0.00158 0.00225 0.00383 1.91474 A32 1.93228 -0.00053 -0.00024 -0.00437 -0.00461 1.92767 A33 1.89494 0.00033 0.00019 0.00425 0.00443 1.89937 A34 2.05653 -0.01012 -0.00409 -0.00485 -0.00904 2.04749 A35 2.32279 -0.00319 -0.00186 -0.00161 -0.00339 2.31940 A36 1.90383 0.01331 0.00595 0.00651 0.01246 1.91630 A37 2.14547 -0.00135 -0.00029 -0.00350 -0.00375 2.14172 A38 2.06406 -0.00062 -0.00054 0.00313 0.00250 2.06656 A39 2.07362 0.00198 0.00083 0.00041 0.00128 2.07490 A40 2.13205 0.02240 0.00959 0.01332 0.02290 2.15494 A41 1.87328 -0.01687 -0.00737 -0.00622 -0.01364 1.85963 A42 2.27786 -0.00553 -0.00222 -0.00711 -0.00928 2.26858 A43 1.97599 0.00022 0.00018 -0.00205 -0.00189 1.97410 A44 1.93086 -0.00338 -0.00156 -0.00722 -0.00876 1.92210 A45 1.89582 0.00357 0.00146 0.00673 0.00818 1.90401 A46 1.84783 0.00373 0.00166 0.00241 0.00405 1.85188 A47 1.92987 -0.00434 -0.00182 -0.01060 -0.01241 1.91745 A48 1.88122 0.00005 0.00001 0.01112 0.01115 1.89236 A49 1.94910 0.00357 0.00160 0.00231 0.00394 1.95304 A50 1.93341 -0.00480 -0.00212 -0.00319 -0.00525 1.92816 A51 1.92631 -0.00149 -0.00068 -0.00377 -0.00449 1.92183 A52 1.82391 0.00107 0.00051 -0.00050 -0.00014 1.82378 A53 1.93498 -0.00200 -0.00084 -0.00592 -0.00671 1.92827 A54 1.89313 0.00376 0.00157 0.01157 0.01320 1.90632 A55 1.80995 -0.00311 -0.00133 -0.00206 -0.00340 1.80655 A56 1.94587 0.00707 0.00299 0.00695 0.00976 1.95563 A57 1.96441 -0.00263 -0.00110 -0.00794 -0.00908 1.95533 A58 1.99108 -0.00751 -0.00311 -0.02169 -0.02472 1.96636 A59 1.89850 0.00222 0.00091 0.00446 0.00542 1.90392 A60 1.85637 0.00351 0.00145 0.01876 0.02026 1.87663 A61 1.79983 0.00339 0.00149 -0.00072 0.00068 1.80051 A62 1.93698 -0.00205 -0.00080 -0.00997 -0.01069 1.92629 A63 1.92829 -0.00404 -0.00171 -0.00538 -0.00710 1.92119 A64 2.02343 -0.00114 -0.00057 -0.00059 -0.00120 2.02223 A65 1.89282 -0.00160 -0.00065 -0.00247 -0.00311 1.88971 A66 1.88123 0.00492 0.00203 0.01773 0.01974 1.90097 A67 1.80655 -0.00046 -0.00020 0.00039 0.00017 1.80672 A68 1.99693 0.00351 0.00141 0.00156 0.00290 1.99983 A69 1.90731 -0.00248 -0.00100 -0.00243 -0.00348 1.90384 A70 1.95669 -0.00319 -0.00126 -0.01263 -0.01385 1.94284 A71 1.91063 -0.00223 -0.00093 -0.00718 -0.00811 1.90252 A72 1.88398 0.00432 0.00178 0.01881 0.02056 1.90453 A73 1.84147 -0.00945 -0.00398 -0.00846 -0.01224 1.82923 A74 1.93699 -0.00070 -0.00022 -0.01376 -0.01412 1.92287 A75 1.88528 0.00457 0.00192 0.00948 0.01127 1.89655 A76 1.95530 0.00334 0.00137 -0.00011 0.00092 1.95622 A77 1.98081 -0.00013 -0.00005 -0.00979 -0.00984 1.97097 A78 1.86397 0.00237 0.00097 0.02182 0.02292 1.88689 A79 1.99364 0.00650 0.00266 0.00378 0.00646 2.00010 A80 1.80154 0.00273 0.00120 0.00353 0.00471 1.80625 A81 1.91679 -0.00208 -0.00084 0.00041 -0.00051 1.91628 A82 1.95932 -0.01097 -0.00464 -0.01960 -0.02423 1.93509 A83 1.90306 -0.00180 -0.00073 -0.00570 -0.00637 1.89669 A84 1.88514 0.00594 0.00248 0.01928 0.02171 1.90685 A85 2.07604 -0.00868 -0.00354 -0.01855 -0.02248 2.05356 A86 1.82714 0.01372 0.00571 0.00741 0.01272 1.83986 A87 1.88647 -0.00451 -0.00194 0.00077 -0.00122 1.88526 A88 1.97783 -0.01167 -0.00493 -0.02861 -0.03384 1.94399 A89 1.84717 0.01130 0.00478 0.02405 0.02921 1.87638 A90 1.83422 0.00047 0.00015 0.02048 0.02073 1.85495 A91 2.05719 0.01501 0.00595 0.01059 0.01654 2.07373 A92 2.10046 0.00696 0.00279 0.00610 0.00889 2.10935 A93 2.12554 -0.02197 -0.00874 -0.01669 -0.02544 2.10010 A94 2.12907 -0.02525 -0.01110 -0.01355 -0.02464 2.10443 A95 2.13587 -0.00410 -0.00324 0.00670 0.00346 2.13933 A96 2.01806 0.02935 0.01434 0.00682 0.02116 2.03922 A97 2.08961 -0.00117 -0.00046 -0.00178 -0.00224 2.08737 A98 2.10328 0.00030 0.00016 0.00003 0.00020 2.10348 A99 2.09019 0.00087 0.00029 0.00175 0.00204 2.09224 A100 2.09496 -0.00868 -0.00380 -0.00946 -0.01326 2.08170 A101 2.10817 0.00930 0.00430 0.00806 0.01237 2.12054 A102 2.07992 -0.00062 -0.00050 0.00140 0.00090 2.08082 A103 2.12454 -0.01465 -0.00623 -0.01178 -0.01798 2.10656 A104 2.06779 -0.03380 -0.01459 -0.02239 -0.03690 2.03090 A105 1.83983 -0.00583 -0.00277 -0.00468 -0.00753 1.83231 A106 1.84787 0.00412 0.00238 0.00028 0.00256 1.85043 A107 2.23773 -0.00310 -0.00147 -0.00178 -0.00322 2.23452 A108 2.19758 -0.00102 -0.00091 0.00152 0.00063 2.19822 A109 2.07933 -0.00276 -0.00064 -0.00282 -0.00354 2.07579 A110 2.10633 0.00437 0.00165 0.00281 0.00449 2.11082 A111 2.09699 -0.00162 -0.00101 -0.00022 -0.00120 2.09579 A112 1.83315 0.00597 0.00243 0.00817 0.01060 1.84375 A113 1.84562 0.00762 0.00309 0.01055 0.01364 1.85926 A114 1.83560 0.00768 0.00309 0.01091 0.01400 1.84960 A115 1.84362 0.00601 0.00245 0.00820 0.01065 1.85428 A116 2.10815 0.00701 0.00558 -0.01512 -0.00954 2.09861 A117 2.09490 -0.00447 0.00053 -0.02753 -0.02700 2.06790 A118 1.86130 -0.00399 -0.00183 -0.00008 -0.00191 1.85938 A119 1.95415 -0.00962 -0.00408 -0.00776 -0.01159 1.94255 A120 2.20975 -0.00104 0.00226 -0.01729 -0.01504 2.19471 A121 2.24199 -0.00211 0.00170 -0.01731 -0.01561 2.22638 A122 2.30401 0.02781 0.01661 -0.01217 0.00444 2.30845 A123 1.90480 0.01341 0.00578 0.02015 0.02606 1.93085 A124 1.89515 -0.01304 -0.00525 -0.01966 -0.02602 1.86913 A125 1.92383 -0.01487 -0.00678 -0.02001 -0.02778 1.89606 A126 1.90273 0.02444 0.01005 0.03453 0.04471 1.94745 A127 1.98593 0.00478 0.00220 0.00863 0.01115 1.99708 A128 1.84885 -0.01597 -0.00630 -0.02570 -0.03297 1.81589 A129 1.89077 0.02088 0.00866 0.03287 0.04166 1.93243 A130 1.92547 -0.00088 -0.00026 -0.01091 -0.01322 1.91225 A131 1.86381 -0.02918 -0.01196 -0.03871 -0.05182 1.81199 A132 1.95954 0.00690 0.00247 0.02180 0.02427 1.98381 A133 1.93915 0.02233 0.00973 0.02391 0.03426 1.97341 A134 1.88294 -0.02200 -0.00917 -0.03239 -0.04283 1.84011 D1 -0.00092 0.00043 0.00019 0.00313 0.00335 0.00243 D2 3.13594 0.00030 0.00013 0.00297 0.00311 3.13905 D3 -0.01045 -0.00026 -0.00012 -0.00131 -0.00145 -0.01190 D4 3.13585 -0.00013 -0.00006 -0.00114 -0.00119 3.13466 D5 -0.01379 0.00124 0.00056 0.01206 0.01261 -0.00119 D6 3.13168 0.00075 0.00032 0.00735 0.00752 3.13920 D7 0.02815 -0.00192 -0.00083 -0.02175 -0.02271 0.00544 D8 -3.11516 -0.00126 -0.00054 -0.01303 -0.01369 -3.12885 D9 -3.11739 -0.00139 -0.00058 -0.01690 -0.01755 -3.13494 D10 0.02249 -0.00073 -0.00029 -0.00817 -0.00853 0.01396 D11 0.04578 -0.00050 -0.00023 -0.00160 -0.00186 0.04391 D12 -3.09236 -0.00021 -0.00011 0.00055 0.00043 -3.09194 D13 2.16012 0.00029 0.00020 0.00260 0.00270 2.16282 D14 -0.97802 0.00058 0.00033 0.00474 0.00499 -0.97303 D15 -2.10694 -0.00055 -0.00032 -0.00223 -0.00251 -2.10945 D16 1.03810 -0.00026 -0.00020 -0.00008 -0.00022 1.03788 D17 -0.01599 -0.00012 -0.00003 -0.00642 -0.00646 -0.02246 D18 3.12566 -0.00045 -0.00016 -0.01159 -0.01182 3.11384 D19 -2.11656 -0.00267 -0.00122 -0.01460 -0.01582 -2.13237 D20 1.02509 -0.00300 -0.00135 -0.01977 -0.02117 1.00392 D21 2.10332 0.00156 0.00077 -0.00257 -0.00179 2.10153 D22 -1.03822 0.00123 0.00063 -0.00774 -0.00714 -1.04536 D23 -0.00413 0.00012 0.00003 0.00224 0.00226 -0.00188 D24 -3.13588 0.00034 0.00014 0.00245 0.00260 -3.13328 D25 3.13396 -0.00017 -0.00009 0.00008 -0.00004 3.13392 D26 0.00222 0.00006 0.00002 0.00029 0.00030 0.00252 D27 -0.06997 0.00079 0.00036 0.00519 0.00558 -0.06439 D28 3.10683 0.00122 0.00053 0.01243 0.01299 3.11981 D29 3.06121 0.00073 0.00031 0.00523 0.00554 3.06675 D30 -0.04518 0.00116 0.00049 0.01246 0.01296 -0.03222 D31 -0.05896 0.00140 0.00060 0.01504 0.01569 -0.04327 D32 3.08257 0.00173 0.00074 0.02030 0.02102 3.10359 D33 3.10244 -0.00013 -0.00004 -0.00177 -0.00180 3.10063 D34 -0.03921 0.00021 0.00010 0.00348 0.00352 -0.03569 D35 0.10389 -0.00177 -0.00076 -0.01468 -0.01539 0.08850 D36 -3.07272 -0.00207 -0.00088 -0.02181 -0.02262 -3.09534 D37 -3.05774 -0.00016 -0.00008 0.00244 0.00232 -3.05542 D38 0.04884 -0.00046 -0.00020 -0.00469 -0.00491 0.04394 D39 3.07278 0.00185 0.00071 0.06855 0.06926 -3.14114 D40 1.00194 -0.00070 -0.00045 0.07186 0.07140 1.07333 D41 -1.05960 -0.00096 -0.00044 0.05845 0.05800 -1.00160 D42 -1.09530 0.00183 0.00097 0.06333 0.06428 -1.03102 D43 3.11704 -0.00072 -0.00019 0.06664 0.06642 -3.09972 D44 1.05550 -0.00098 -0.00018 0.05323 0.05302 1.10853 D45 0.94027 0.00303 0.00112 0.07328 0.07445 1.01472 D46 -1.13057 0.00048 -0.00003 0.07659 0.07658 -1.05399 D47 3.09108 0.00022 -0.00003 0.06319 0.06319 -3.12892 D48 -3.03570 -0.00115 -0.00060 -0.00164 -0.00224 -3.03794 D49 1.16208 -0.00000 0.00007 -0.00149 -0.00144 1.16064 D50 -0.92752 0.00022 0.00003 -0.00032 -0.00026 -0.92779 D51 -3.09856 0.00126 0.00052 0.03130 0.03176 -3.06680 D52 1.15933 0.00074 0.00023 0.03250 0.03281 1.19214 D53 -0.93769 0.00014 0.00009 0.02256 0.02265 -0.91504 D54 1.07246 0.00033 -0.00010 0.03291 0.03274 1.10520 D55 -0.95283 -0.00019 -0.00039 0.03411 0.03379 -0.91904 D56 -3.04985 -0.00079 -0.00054 0.02417 0.02363 -3.02622 D57 -0.98007 0.00030 0.00032 0.02420 0.02444 -0.95563 D58 -3.00536 -0.00021 0.00003 0.02540 0.02549 -2.97987 D59 1.18080 -0.00082 -0.00012 0.01546 0.01534 1.19614 D60 2.97424 0.00124 0.00063 -0.00018 0.00046 2.97470 D61 -1.19946 -0.00150 -0.00068 -0.00231 -0.00298 -1.20244 D62 0.88916 0.00082 0.00041 0.00166 0.00206 0.89122 D63 3.10525 0.00093 0.00038 0.01093 0.01132 3.11657 D64 -0.02747 0.00038 0.00015 0.00516 0.00531 -0.02217 D65 -0.04563 0.00160 0.00068 0.01951 0.02016 -0.02547 D66 3.10484 0.00105 0.00044 0.01374 0.01415 3.11898 D67 0.01703 -0.00026 -0.00010 -0.00374 -0.00384 0.01319 D68 -3.12571 -0.00092 -0.00040 -0.00902 -0.00940 -3.13510 D69 -3.11739 -0.00073 -0.00030 -0.01034 -0.01067 -3.12806 D70 0.02306 -0.00139 -0.00059 -0.01561 -0.01623 0.00684 D71 -3.13873 -0.00058 -0.00026 -0.00572 -0.00593 3.13852 D72 -0.00583 -0.00003 -0.00003 0.00226 0.00234 -0.00349 D73 2.92363 0.00323 0.00135 0.02829 0.02963 2.95326 D74 -0.23278 0.00319 0.00133 0.02816 0.02948 -0.20331 D75 -0.22689 0.00377 0.00157 0.03411 0.03568 -0.19121 D76 2.89989 0.00373 0.00155 0.03397 0.03552 2.93541 D77 0.02019 -0.00030 -0.00013 -0.00491 -0.00503 0.01517 D78 -3.11290 -0.00081 -0.00035 -0.01042 -0.01078 -3.12368 D79 0.00191 0.00003 0.00002 0.00166 0.00166 0.00357 D80 -3.13826 0.00085 0.00039 0.00828 0.00861 -3.12965 D81 -0.03011 0.00222 0.00096 0.02209 0.02293 -0.00719 D82 3.11314 0.00158 0.00068 0.01363 0.01415 3.12730 D83 3.11021 0.00151 0.00064 0.01624 0.01690 3.12711 D84 -0.02972 0.00088 0.00036 0.00778 0.00813 -0.02159 D85 -2.31879 0.00079 0.00037 0.00183 0.00218 -2.31661 D86 1.81440 0.00793 0.00331 0.02548 0.02882 1.84322 D87 -0.27001 0.00029 0.00012 0.00202 0.00219 -0.26782 D88 -0.20052 -0.00075 -0.00034 -0.00672 -0.00707 -0.20759 D89 -2.35051 0.00639 0.00261 0.01693 0.01957 -2.33094 D90 1.84826 -0.00125 -0.00058 -0.00653 -0.00706 1.84120 D91 1.83248 -0.00079 -0.00031 0.00241 0.00205 1.83453 D92 -0.31751 0.00635 0.00263 0.02606 0.02869 -0.28882 D93 -2.40192 -0.00129 -0.00055 0.00260 0.00206 -2.39986 D94 2.74553 0.00133 0.00065 -0.00379 -0.00312 2.74241 D95 0.59841 0.00068 0.00029 0.00140 0.00173 0.60014 D96 -1.46722 0.00376 0.00154 0.00696 0.00849 -1.45873 D97 -2.64146 0.00101 0.00043 -0.01294 -0.01250 -2.65396 D98 1.46399 0.00138 0.00062 -0.00629 -0.00567 1.45833 D99 -0.62175 -0.00082 -0.00028 -0.01852 -0.01882 -0.64057 D100 -0.55044 -0.00221 -0.00096 -0.01585 -0.01681 -0.56724 D101 -2.72817 -0.00185 -0.00076 -0.00920 -0.00997 -2.73814 D102 1.46928 -0.00404 -0.00166 -0.02143 -0.02312 1.44615 D103 1.48575 0.00183 0.00077 -0.00540 -0.00464 1.48110 D104 -0.69198 0.00220 0.00096 0.00124 0.00219 -0.68979 D105 -2.77773 -0.00000 0.00006 -0.01099 -0.01096 -2.78869 D106 2.62909 0.00380 0.00163 0.01576 0.01744 2.64653 D107 0.52755 0.00142 0.00053 0.01498 0.01557 0.54312 D108 -1.53738 0.00140 0.00050 0.01660 0.01713 -1.52025 D109 -0.23043 -0.00007 -0.00004 0.00954 0.00946 -0.22097 D110 -2.36473 0.00219 0.00086 0.02401 0.02483 -2.33991 D111 1.80402 -0.00396 -0.00166 0.00041 -0.00127 1.80274 D112 1.88955 0.00234 0.00100 0.00456 0.00562 1.89517 D113 -0.24475 0.00460 0.00190 0.01904 0.02099 -0.22377 D114 -2.35919 -0.00155 -0.00062 -0.00456 -0.00512 -2.36430 D115 -2.32465 0.00358 0.00151 0.01770 0.01923 -2.30541 D116 1.82424 0.00584 0.00240 0.03218 0.03460 1.85883 D117 -0.29020 -0.00031 -0.00011 0.00858 0.00850 -0.28170 D118 -1.09893 -0.00331 -0.00139 -0.02123 -0.02275 -1.12168 D119 3.14130 0.00075 0.00029 -0.00893 -0.00868 3.13262 D120 1.04847 0.00005 0.00001 -0.01441 -0.01423 1.03424 D121 0.39088 -0.00238 -0.00101 0.00800 0.00699 0.39786 D122 -1.73067 -0.00016 -0.00006 0.02111 0.02093 -1.70974 D123 2.51471 -0.00535 -0.00225 -0.00319 -0.00549 2.50922 D124 2.51110 -0.00317 -0.00127 -0.00530 -0.00655 2.50455 D125 0.38955 -0.00095 -0.00033 0.00781 0.00740 0.39695 D126 -1.64825 -0.00615 -0.00252 -0.01650 -0.01903 -1.66728 D127 -1.65405 0.00124 0.00049 0.01556 0.01607 -1.63798 D128 2.50759 0.00346 0.00143 0.02867 0.03002 2.53761 D129 0.46979 -0.00174 -0.00075 0.00436 0.00360 0.47338 D130 -3.11562 0.00072 0.00034 -0.02381 -0.02343 -3.13905 D131 1.12229 -0.00140 -0.00061 -0.01506 -0.01563 1.10666 D132 -1.00193 -0.00233 -0.00095 -0.02510 -0.02612 -1.02805 D133 2.71928 -0.00586 -0.00244 -0.02806 -0.03051 2.68877 D134 0.58701 0.00216 0.00096 -0.00844 -0.00746 0.57955 D135 -1.41978 -0.00514 -0.00213 -0.03250 -0.03461 -1.45439 D136 -1.40301 -0.00367 -0.00157 -0.03299 -0.03457 -1.43758 D137 2.74790 0.00434 0.00184 -0.01337 -0.01152 2.73639 D138 0.74111 -0.00295 -0.00125 -0.03743 -0.03867 0.70244 D139 0.68717 -0.00178 -0.00077 -0.02228 -0.02304 0.66413 D140 -1.44510 0.00623 0.00263 -0.00266 0.00001 -1.44509 D141 2.83129 -0.00106 -0.00046 -0.02672 -0.02715 2.80415 D142 -1.05017 -0.00005 -0.00003 0.01208 0.01199 -1.03818 D143 -3.10042 0.00042 0.00017 0.01962 0.01973 -3.08068 D144 1.07708 0.00229 0.00093 0.02385 0.02490 1.10198 D145 2.13213 -0.00558 -0.00239 -0.04605 -0.04846 2.08367 D146 -0.09811 0.00464 0.00189 0.00064 0.00262 -0.09549 D147 -2.04659 -0.00028 -0.00009 -0.02619 -0.02629 -2.07288 D148 -2.04141 -0.01056 -0.00442 -0.06827 -0.07272 -2.11413 D149 2.01153 -0.00034 -0.00014 -0.02158 -0.02163 1.98990 D150 0.06304 -0.00527 -0.00212 -0.04841 -0.05054 0.01250 D151 0.07133 -0.00503 -0.00215 -0.04685 -0.04914 0.02219 D152 -2.15891 0.00519 0.00213 -0.00016 0.00194 -2.15696 D153 2.17579 0.00026 0.00015 -0.02699 -0.02697 2.14883 D154 -3.09820 -0.00510 -0.00214 -0.00296 -0.00495 -3.10315 D155 1.13157 0.00508 0.00212 0.01680 0.01886 1.15044 D156 -1.04736 0.00141 0.00061 0.01385 0.01436 -1.03300 D157 -1.47057 0.00082 0.00033 0.02003 0.02035 -1.45023 D158 1.66898 0.00160 0.00067 0.03038 0.03106 1.70004 D159 0.57280 0.00100 0.00043 0.01320 0.01357 0.58637 D160 -2.57083 0.00178 0.00077 0.02356 0.02428 -2.54655 D161 2.66105 0.00031 0.00011 0.02117 0.02133 2.68238 D162 -0.48258 0.00109 0.00045 0.03152 0.03204 -0.45054 D163 -0.74655 -0.00083 -0.00034 0.00456 0.00419 -0.74236 D164 -2.90167 -0.00442 -0.00179 0.00852 0.00664 -2.89503 D165 1.28285 0.00063 0.00032 0.01487 0.01537 1.29822 D166 -2.45385 -0.00116 -0.00047 0.01821 0.01722 -2.43663 D167 0.72330 -0.00070 -0.00030 0.02557 0.02477 0.74806 D168 -0.29592 -0.00010 -0.00006 -0.01472 -0.01423 -0.31015 D169 2.88123 0.00036 0.00011 -0.00736 -0.00669 2.87455 D170 1.70504 0.00135 0.00053 0.00986 0.01033 1.71537 D171 -1.40100 0.00181 0.00070 0.01722 0.01788 -1.38312 D172 -0.27010 -0.00352 -0.00141 -0.00920 -0.01072 -0.28082 D173 -2.55890 0.00529 0.00219 0.02986 0.03201 -2.52689 D174 1.71560 -0.00271 -0.00118 0.00300 0.00208 1.71768 D175 0.47109 -0.00377 -0.00162 -0.03575 -0.03742 0.43366 D176 -2.69169 -0.00341 -0.00139 -0.03717 -0.03860 -2.73029 D177 -2.67045 -0.00412 -0.00176 -0.04113 -0.04286 -2.71331 D178 0.44996 -0.00376 -0.00153 -0.04255 -0.04403 0.40592 D179 3.13951 0.00007 0.00005 0.00000 0.00004 3.13956 D180 0.01582 -0.00020 -0.00011 -0.00005 -0.00017 0.01565 D181 0.01777 0.00006 0.00000 0.00131 0.00131 0.01908 D182 -3.10592 -0.00020 -0.00016 0.00125 0.00110 -3.10482 D183 -3.08767 0.00781 0.00324 0.00913 0.01244 -3.07523 D184 1.12340 -0.02174 -0.00912 -0.03261 -0.04124 1.08217 D185 -0.89467 0.01302 0.00545 0.02041 0.02530 -0.86937 D186 1.01619 -0.00202 -0.00137 -0.00155 -0.00251 1.01368 D187 -1.13518 -0.02382 -0.00988 -0.04338 -0.05281 -1.18798 D188 3.10620 0.01942 0.00829 0.02293 0.03036 3.13655 D189 -2.97424 0.01615 0.00687 0.02043 0.02675 -2.94748 D190 1.23554 -0.00645 -0.00280 -0.01224 -0.01517 1.22036 D191 -0.90811 -0.01642 -0.00738 -0.02672 -0.03344 -0.94155 D192 1.27057 0.02816 0.01162 0.04918 0.06036 1.33092 D193 -0.84024 -0.00252 -0.00084 0.00013 -0.00089 -0.84113 D194 -2.98271 -0.01983 -0.00837 -0.02160 -0.02935 -3.01206 D195 -1.34477 -0.01499 -0.00636 -0.02552 -0.03126 -1.37603 D196 0.80146 -0.00531 -0.00234 -0.00813 -0.01048 0.79098 D197 2.89143 0.01700 0.00716 0.02238 0.02894 2.92036 D198 3.07898 -0.01914 -0.00857 -0.03261 -0.03974 3.03925 D199 -1.14568 0.00076 0.00016 -0.00311 -0.00297 -1.14865 D200 1.00922 0.00884 0.00339 0.01759 0.01958 1.02879 Item Value Threshold Converged? Maximum Force 0.124896 0.002500 NO RMS Force 0.019544 0.001667 NO Maximum Displacement 0.534464 0.010000 NO RMS Displacement 0.093946 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H29N7O14P2)] Deg. of freedom 213 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -9.665496 -2.516312 -1.326585 2 6 0 -6.905673 -0.471235 1.424209 3 6 0 8.346605 -1.233385 -2.850956 4 6 0 6.924008 -0.833849 -2.890620 5 6 0 6.186577 -0.794754 -1.768215 6 6 0 7.961394 -1.564409 -0.449134 7 6 0 -2.780388 1.461187 -0.564135 8 6 0 3.635728 1.819677 1.192819 9 6 0 -8.608752 -1.696588 1.033213 10 6 0 -9.756895 -2.514071 1.020985 11 6 0 -8.049847 -1.356600 -0.202956 12 6 0 -4.006730 0.892921 -1.286247 13 6 0 4.346139 0.517092 1.578666 14 6 0 -5.004124 1.987616 -1.745097 15 6 0 5.680936 0.781209 2.284397 16 6 0 -6.373986 1.444876 -1.281415 17 6 0 6.512396 -0.466468 1.939591 18 6 0 -6.074455 -0.018714 -0.911178 19 6 0 5.861365 -1.032777 0.640892 20 6 0 8.825985 -1.628910 -1.490804 21 6 0 10.152301 -2.068609 -1.290099 22 7 0 -10.359078 -2.924994 2.134369 23 7 0 11.117138 -1.700562 -2.120003 24 7 0 -10.260666 -2.895837 -0.171729 25 7 0 -8.558600 -1.755396 -1.381206 26 7 0 -7.884362 -1.133831 2.036354 27 7 0 -6.965484 -0.583066 0.062373 28 7 0 6.686101 -1.115648 -0.540976 29 8 0 -4.947928 2.206865 -3.153173 30 8 0 5.469312 1.021982 3.668665 31 8 0 -7.403607 1.530565 -2.255306 32 8 0 6.464773 -1.401511 3.014680 33 8 0 0.087907 -0.644084 0.614537 34 8 0 1.668952 3.300128 -0.933887 35 8 0 10.479326 -2.785652 -0.336027 36 8 0 -1.013293 0.988803 2.049014 37 8 0 1.028036 3.487235 1.416707 38 8 0 -4.738813 0.031284 -0.409659 39 8 0 4.699460 -0.222714 0.412212 40 8 0 -1.921597 0.464545 -0.174166 41 8 0 2.406534 1.560950 0.651172 42 8 0 0.116599 1.720587 -0.070127 43 15 0 -0.679411 0.648169 0.670169 44 15 0 1.314893 2.554466 0.327343 45 1 0 -10.088658 -2.837108 -2.230181 46 1 0 -6.171341 0.076576 1.932992 47 1 0 8.484275 -2.078168 -3.539992 48 1 0 8.941134 -0.397662 -3.247527 49 1 0 6.496150 -0.587352 -3.798968 50 1 0 5.196848 -0.514981 -1.862550 51 1 0 8.302061 -1.877628 0.476199 52 1 0 -2.274547 2.147092 -1.255822 53 1 0 -3.119611 2.035724 0.306283 54 1 0 4.252043 2.365913 0.467701 55 1 0 3.534450 2.427097 2.099539 56 1 0 -3.673276 0.304938 -2.152479 57 1 0 3.692347 -0.096113 2.211039 58 1 0 -4.814187 2.949986 -1.252999 59 1 0 6.174259 1.656588 1.842220 60 1 0 -6.686896 1.984757 -0.379212 61 1 0 7.555731 -0.164135 1.797158 62 1 0 -6.099092 -0.643245 -1.814095 63 1 0 5.493077 -2.045329 0.858832 64 1 0 -11.228523 -3.350975 2.079411 65 1 0 -9.930013 -2.812797 2.996208 66 1 0 12.021491 -2.012172 -1.963371 67 1 0 10.941918 -1.114397 -2.872835 68 1 0 -4.052858 2.552613 -3.330017 69 1 0 6.347444 1.184251 4.059308 70 1 0 -7.489872 2.477678 -2.472143 71 1 0 7.035029 -2.148133 2.752354 72 1 0 0.412144 -0.957805 -0.190474 73 1 0 2.383078 3.881373 -0.914669 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1360945 0.0175933 0.0174268 726 basis functions, 1396 primitive gaussians, 726 cartesian basis functions 173 alpha electrons 173 beta electrons nuclear repulsion energy 5761.0389123278 Hartrees. NAtoms= 73 NActive= 73 NUniq= 73 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 1.94D+04 ExpMxC= 2.91D+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) = -2936.74918732 A.U. after 14 cycles Convg = 0.3791D-08 -V/T = 2.0067 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.097443013 RMS 0.014844413 Step number 3 out of a maximum of 421 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 --- 0.00230 0.00232 0.00301 0.00358 0.00859 Eigenvalues --- 0.00991 0.01243 0.01250 0.01316 0.01336 Eigenvalues --- 0.01344 0.01361 0.01382 0.01841 0.01878 Eigenvalues --- 0.01971 0.02075 0.02098 0.02169 0.02230 Eigenvalues --- 0.02232 0.02270 0.02315 0.02340 0.02356 Eigenvalues --- 0.02388 0.02404 0.02460 0.02483 0.02562 Eigenvalues --- 0.02597 0.02607 0.02699 0.02831 0.02891 Eigenvalues --- 0.02905 0.03034 0.03064 0.03214 0.03215 Eigenvalues --- 0.03565 0.03683 0.04245 0.04302 0.04702 Eigenvalues --- 0.04845 0.04859 0.04942 0.05053 0.05089 Eigenvalues --- 0.05144 0.05180 0.05274 0.05302 0.05322 Eigenvalues --- 0.05335 0.05344 0.05437 0.05441 0.05500 Eigenvalues --- 0.05510 0.05884 0.05955 0.06008 0.06041 Eigenvalues --- 0.06063 0.06170 0.06231 0.06417 0.07056 Eigenvalues --- 0.07757 0.07770 0.08550 0.08640 0.10419 Eigenvalues --- 0.10459 0.10494 0.11503 0.11668 0.11673 Eigenvalues --- 0.13409 0.13522 0.13961 0.13975 0.14209 Eigenvalues --- 0.14356 0.14686 0.14958 0.15214 0.15333 Eigenvalues --- 0.15422 0.15560 0.15836 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 --- 0.16009 0.16157 0.16808 0.17094 0.18961 Eigenvalues --- 0.19628 0.19853 0.20107 0.21885 0.21905 Eigenvalues --- 0.21996 0.22074 0.22093 0.22369 0.22385 Eigenvalues --- 0.23358 0.23418 0.23507 0.23656 0.24584 Eigenvalues --- 0.24977 0.24997 0.24998 0.24999 0.24999 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25029 Eigenvalues --- 0.25372 0.25840 0.25865 0.27251 0.27738 Eigenvalues --- 0.28066 0.28095 0.28177 0.28419 0.33861 Eigenvalues --- 0.33986 0.34106 0.34147 0.34150 0.34193 Eigenvalues --- 0.34200 0.34217 0.34232 0.34242 0.34284 Eigenvalues --- 0.34344 0.34495 0.34509 0.34686 0.37083 Eigenvalues --- 0.37560 0.38347 0.38438 0.39699 0.39840 Eigenvalues --- 0.40431 0.40482 0.41171 0.41392 0.41528 Eigenvalues --- 0.41685 0.43185 0.43994 0.44383 0.48393 Eigenvalues --- 0.48482 0.49075 0.49413 0.50211 0.50504 Eigenvalues --- 0.50601 0.51048 0.51139 0.51309 0.51412 Eigenvalues --- 0.51577 0.51903 0.53143 0.53402 0.54463 Eigenvalues --- 0.55397 0.55700 0.56142 0.56812 0.57433 Eigenvalues --- 0.58804 0.61057 0.61160 0.61203 0.62550 Eigenvalues --- 0.64968 0.71714 0.75267 0.77086 0.80264 Eigenvalues --- 0.93272 0.93887 0.94847 0.96194 0.98472 Eigenvalues --- 0.99217 0.99758 1.002851000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.820 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 3.88663 -2.88663 Cosine: 0.820 > 0.500 Length: 1.218 GDIIS step was calculated using 2 of the last 3 vectors. Maximum step size ( 0.600) exceeded in Quadratic search. -- Step size scaled by 0.433 Iteration 1 RMS(Cart)= 0.20966307 RMS(Int)= 0.00384397 Iteration 2 RMS(Cart)= 0.01425404 RMS(Int)= 0.00048972 Iteration 3 RMS(Cart)= 0.00004418 RMS(Int)= 0.00048943 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00048943 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.55774 -0.00678 -0.00815 -0.00112 -0.00919 2.54855 R2 2.54040 -0.01274 -0.01320 0.00477 -0.00831 2.53209 R3 1.98057 0.02853 0.02794 0.00267 0.03061 2.01119 R4 2.51524 -0.01577 -0.01768 -0.00147 -0.01916 2.49609 R5 2.58463 0.01727 0.01519 -0.00007 0.01512 2.59976 R6 1.98034 0.02532 0.02480 0.00072 0.02552 2.00586 R7 2.79334 0.02456 0.02860 -0.00270 0.02589 2.81923 R8 2.82592 0.02028 0.02341 -0.00359 0.01982 2.84574 R9 2.07645 0.00423 0.00457 -0.00072 0.00385 2.08029 R10 2.07798 0.00613 0.00724 -0.00050 0.00673 2.08472 R11 2.53894 0.00140 -0.00033 -0.00289 -0.00323 2.53571 R12 1.95376 0.04046 0.03424 0.00386 0.03809 1.99186 R13 2.57628 0.02955 0.02433 0.00530 0.02963 2.60591 R14 1.95176 0.03978 0.03336 0.00173 0.03509 1.98685 R15 2.56109 -0.00095 -0.00301 -0.00056 -0.00357 2.55752 R16 2.56070 0.01850 0.01531 0.00218 0.01750 2.57819 R17 1.95511 0.04059 0.03419 0.00231 0.03651 1.99162 R18 2.89584 -0.00696 -0.01267 -0.00486 -0.01753 2.87831 R19 2.59306 0.03834 0.03136 0.01149 0.04285 2.63591 R20 2.07420 0.00204 0.00180 -0.00075 0.00105 2.07525 R21 2.07250 0.00078 0.00052 -0.00069 -0.00017 2.07233 R22 2.89707 -0.00888 -0.01772 -0.00035 -0.01806 2.87901 R23 2.58502 0.04453 0.03514 0.01115 0.04629 2.63131 R24 2.07355 0.00202 0.00136 -0.00039 0.00097 2.07452 R25 2.07126 0.00090 0.00085 -0.00073 0.00012 2.07138 R26 2.66355 0.00154 0.00133 0.00003 0.00124 2.66478 R27 2.64297 0.00156 0.00346 -0.00424 -0.00085 2.64212 R28 2.56873 0.02052 0.01778 0.00163 0.01941 2.58813 R29 2.51490 0.02562 0.01902 0.00026 0.01928 2.53419 R30 2.55085 -0.00962 -0.01039 0.00562 -0.00481 2.54603 R31 2.53965 -0.01239 -0.01249 0.00687 -0.00558 2.53408 R32 2.56655 0.01656 0.01642 0.00453 0.02095 2.58750 R33 2.92980 0.00019 0.00021 0.00218 0.00240 2.93220 R34 2.70354 -0.00068 -0.00258 -0.00058 -0.00316 2.70039 R35 2.07636 0.00120 0.00179 -0.00045 0.00134 2.07770 R36 2.89659 -0.00163 -0.00503 0.00206 -0.00344 2.89314 R37 2.69428 0.00315 0.00057 0.00184 0.00219 2.69646 R38 2.07299 0.00065 0.00106 0.00005 0.00111 2.07410 R39 2.91906 0.00147 0.00609 0.00545 0.01151 2.93056 R40 2.69503 -0.00135 -0.00113 -0.00622 -0.00735 2.68769 R41 2.07388 0.00225 0.00354 -0.00074 0.00280 2.07667 R42 2.90730 0.00220 0.00627 0.00438 0.01065 2.91795 R43 2.68511 -0.00684 -0.00746 -0.00633 -0.01379 2.67132 R44 2.07455 0.00228 0.00311 0.00130 0.00441 2.07896 R45 2.90852 -0.00084 -0.00030 0.00335 0.00301 2.91152 R46 2.68309 -0.00653 -0.00686 -0.00839 -0.01524 2.66785 R47 2.07298 0.00172 0.00251 0.00064 0.00314 2.07613 R48 2.94650 -0.00291 -0.00293 0.00592 0.00344 2.94994 R49 2.69403 -0.00389 -0.00400 -0.00626 -0.01026 2.68377 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-0.02935 -1.03095 D42 -1.03102 0.00110 0.08034 -0.10421 -0.02399 -1.05501 D43 -3.09972 -0.00067 0.08301 -0.10462 -0.02164 -3.12136 D44 1.10853 -0.00077 0.06627 -0.10035 -0.03418 1.07435 D45 1.01472 0.00199 0.09304 -0.10295 -0.00989 1.00483 D46 -1.05399 0.00021 0.09571 -0.10336 -0.00753 -1.06152 D47 -3.12892 0.00012 0.07897 -0.09909 -0.02007 3.13419 D48 -3.03794 -0.00063 -0.00280 -0.00205 -0.00485 -3.04279 D49 1.16064 -0.00025 -0.00180 -0.00945 -0.01131 1.14932 D50 -0.92779 -0.00014 -0.00033 -0.01060 -0.01087 -0.93866 D51 -3.06680 0.00053 0.03969 -0.08425 -0.04473 -3.11154 D52 1.19214 0.00020 0.04100 -0.08522 -0.04396 1.14818 D53 -0.91504 -0.00011 0.02831 -0.08004 -0.05172 -0.96675 D54 1.10520 0.00018 0.04092 -0.07366 -0.03294 1.07226 D55 -0.91904 -0.00016 0.04223 -0.07463 -0.03217 -0.95121 D56 -3.02622 -0.00047 0.02954 -0.06944 -0.03993 -3.06615 D57 -0.95563 0.00013 0.03055 -0.07560 -0.04528 -1.00091 D58 -2.97987 -0.00020 0.03186 -0.07656 -0.04451 -3.02437 D59 1.19614 -0.00052 0.01917 -0.07138 -0.05226 1.14387 D60 2.97470 0.00096 0.00058 0.00098 0.00157 2.97627 D61 -1.20244 -0.00121 -0.00373 -0.00570 -0.00940 -1.21184 D62 0.89122 0.00053 0.00257 -0.00535 -0.00281 0.88840 D63 3.11657 0.00065 0.01415 -0.00187 0.01223 3.12880 D64 -0.02217 0.00034 0.00663 0.00503 0.01165 -0.01052 D65 -0.02547 0.00107 0.02519 -0.00629 0.01892 -0.00655 D66 3.11898 0.00076 0.01768 0.00061 0.01833 3.13732 D67 0.01319 -0.00026 -0.00480 -0.00506 -0.00992 0.00327 D68 -3.13510 -0.00042 -0.01174 0.01781 0.00615 -3.12895 D69 -3.12806 -0.00059 -0.01333 -0.00162 -0.01515 3.13998 D70 0.00684 -0.00075 -0.02028 0.02125 0.00093 0.00776 D71 3.13852 -0.00024 -0.00741 0.01068 0.00320 -3.14146 D72 -0.00349 0.00016 0.00292 0.00651 0.00958 0.00609 D73 2.95326 0.00287 0.03704 0.03095 0.06800 3.02126 D74 -0.20331 0.00275 0.03684 0.02563 0.06249 -0.14082 D75 -0.19121 0.00317 0.04459 0.02402 0.06860 -0.12261 D76 2.93541 0.00305 0.04440 0.01870 0.06308 2.99849 D77 0.01517 -0.00020 -0.00628 0.00121 -0.00515 0.01002 D78 -3.12368 -0.00049 -0.01347 0.00784 -0.00570 -3.12938 D79 0.00357 -0.00000 0.00207 -0.00135 0.00085 0.00442 D80 -3.12965 0.00019 0.01076 -0.02998 -0.01917 3.13437 D81 -0.00719 0.00099 0.02865 -0.03932 -0.01069 -0.01788 D82 3.12730 0.00072 0.01769 -0.01907 -0.00134 3.12596 D83 3.12711 0.00093 0.02112 -0.01442 0.00650 3.13362 D84 -0.02159 0.00066 0.01016 0.00583 0.01585 -0.00573 D85 -2.31661 0.00035 0.00272 -0.02734 -0.02466 -2.34127 D86 1.84322 0.00544 0.03602 -0.03222 0.00385 1.84707 D87 -0.26782 0.00015 0.00274 -0.02335 -0.02054 -0.28836 D88 -0.20759 -0.00033 -0.00883 -0.02097 -0.02984 -0.23743 D89 -2.33094 0.00476 0.02446 -0.02585 -0.00133 -2.33228 D90 1.84120 -0.00053 -0.00882 -0.01698 -0.02572 1.81548 D91 1.83453 -0.00065 0.00256 -0.02598 -0.02352 1.81101 D92 -0.28882 0.00444 0.03586 -0.03086 0.00498 -0.28384 D93 -2.39986 -0.00085 0.00258 -0.02199 -0.01940 -2.41926 D94 2.74241 0.00115 -0.00389 0.01153 0.00768 2.75009 D95 0.60014 0.00038 0.00216 0.00686 0.00907 0.60921 D96 -1.45873 0.00264 0.01061 0.00640 0.01704 -1.44169 D97 -2.65396 0.00077 -0.01562 -0.01929 -0.03492 -2.68889 D98 1.45833 0.00083 -0.00708 -0.02275 -0.02985 1.42847 D99 -0.64057 -0.00059 -0.02352 -0.01966 -0.04325 -0.68382 D100 -0.56724 -0.00150 -0.02100 -0.01596 -0.03702 -0.60426 D101 -2.73814 -0.00145 -0.01246 -0.01942 -0.03195 -2.77008 D102 1.44615 -0.00286 -0.02890 -0.01634 -0.04534 1.40081 D103 1.48110 0.00129 -0.00580 -0.02317 -0.02903 1.45207 D104 -0.68979 0.00135 0.00274 -0.02663 -0.02396 -0.71376 D105 -2.78869 -0.00007 -0.01370 -0.02354 -0.03736 -2.82604 D106 2.64653 0.00338 0.02180 0.02610 0.04796 2.69449 D107 0.54312 0.00119 0.01946 0.01833 0.03783 0.58095 D108 -1.52025 0.00132 0.02141 0.02281 0.04428 -1.47597 D109 -0.22097 -0.00008 0.01183 0.02770 0.03943 -0.18154 D110 -2.33991 0.00179 0.03103 0.03354 0.06451 -2.27540 D111 1.80274 -0.00269 -0.00159 0.03568 0.03400 1.83674 D112 1.89517 0.00181 0.00703 0.03288 0.04000 1.93517 D113 -0.22377 0.00368 0.02623 0.03873 0.06508 -0.15869 D114 -2.36430 -0.00081 -0.00639 0.04086 0.03457 -2.32974 D115 -2.30541 0.00243 0.02404 0.02406 0.04814 -2.25727 D116 1.85883 0.00430 0.04324 0.02990 0.07322 1.93205 D117 -0.28170 -0.00019 0.01062 0.03204 0.04271 -0.23899 D118 -1.12168 -0.00258 -0.02844 -0.01985 -0.04871 -1.17039 D119 3.13262 0.00024 -0.01085 -0.02675 -0.03756 3.09506 D120 1.03424 -0.00005 -0.01778 -0.02338 -0.04079 0.99346 D121 0.39786 -0.00152 0.00873 0.01046 0.01912 0.41699 D122 -1.70974 -0.00008 0.02616 0.00998 0.03581 -1.67392 D123 2.50922 -0.00368 -0.00686 0.01270 0.00567 2.51490 D124 2.50455 -0.00221 -0.00818 0.01039 0.00225 2.50679 D125 0.39695 -0.00077 0.00924 0.00991 0.01894 0.41588 D126 -1.66728 -0.00436 -0.02378 0.01263 -0.01120 -1.67848 D127 -1.63798 0.00096 0.02009 0.00950 0.02964 -1.60833 D128 2.53761 0.00240 0.03752 0.00902 0.04633 2.58394 D129 0.47338 -0.00120 0.00449 0.01174 0.01620 0.48958 D130 -3.13905 0.00019 -0.02929 -0.03002 -0.05929 3.08484 D131 1.10666 -0.00111 -0.01953 -0.02739 -0.04671 1.05994 D132 -1.02805 -0.00195 -0.03264 -0.02914 -0.06201 -1.09006 D133 2.68877 -0.00405 -0.03813 -0.01227 -0.05041 2.63836 D134 0.57955 0.00127 -0.00932 -0.02607 -0.03540 0.54414 D135 -1.45439 -0.00375 -0.04326 -0.02084 -0.06403 -1.51843 D136 -1.43758 -0.00236 -0.04320 -0.01359 -0.05681 -1.49439 D137 2.73639 0.00296 -0.01439 -0.02740 -0.04181 2.69458 D138 0.70244 -0.00206 -0.04833 -0.02216 -0.07043 0.63201 D139 0.66413 -0.00114 -0.02880 -0.01790 -0.04662 0.61751 D140 -1.44509 0.00418 0.00001 -0.03170 -0.03161 -1.47671 D141 2.80415 -0.00084 -0.03393 -0.02646 -0.06024 2.74391 D142 -1.03818 0.00017 0.01498 0.03884 0.05353 -0.98464 D143 -3.08068 0.00068 0.02466 0.04083 0.06545 -3.01523 D144 1.10198 0.00206 0.03112 0.03981 0.07125 1.17324 D145 2.08367 -0.00320 -0.06057 0.02820 -0.03234 2.05133 D146 -0.09549 0.00318 0.00327 -0.00102 0.00245 -0.09304 D147 -2.07288 -0.00007 -0.03285 0.00865 -0.02417 -2.09705 D148 -2.11413 -0.00695 -0.09088 0.02819 -0.06270 -2.17683 D149 1.98990 -0.00057 -0.02704 -0.00102 -0.02791 1.96199 D150 0.01250 -0.00382 -0.06317 0.00864 -0.05453 -0.04203 D151 0.02219 -0.00319 -0.06141 0.02297 -0.03871 -0.01651 D152 -2.15696 0.00320 0.00243 -0.00624 -0.00392 -2.16088 D153 2.14883 -0.00006 -0.03370 0.00343 -0.03054 2.11829 D154 -3.10315 -0.00348 -0.00619 0.01218 0.00628 -3.09687 D155 1.15044 0.00362 0.02358 0.01210 0.03561 1.18605 D156 -1.03300 0.00118 0.01795 0.01477 0.03249 -1.00051 D157 -1.45023 0.00086 0.02543 0.03089 0.05638 -1.39384 D158 1.70004 0.00117 0.03881 0.00619 0.04498 1.74502 D159 0.58637 0.00096 0.01696 0.04197 0.05879 0.64516 D160 -2.54655 0.00127 0.03034 0.01727 0.04739 -2.49916 D161 2.68238 0.00067 0.02666 0.04029 0.06714 2.74952 D162 -0.45054 0.00099 0.04004 0.01559 0.05574 -0.39480 D163 -0.74236 -0.00059 0.00523 0.01001 0.01531 -0.72706 D164 -2.89503 -0.00323 0.00830 0.00291 0.01116 -2.88386 D165 1.29822 0.00043 0.01921 0.00411 0.02387 1.32209 D166 -2.43663 -0.00114 0.02152 -0.00076 0.01969 -2.41694 D167 0.74806 -0.00039 0.03095 0.03316 0.06332 0.81138 D168 -0.31015 0.00027 -0.01779 0.01649 -0.00047 -0.31062 D169 2.87455 0.00102 -0.00836 0.05041 0.04316 2.91770 D170 1.71537 0.00084 0.01291 0.00574 0.01848 1.73385 D171 -1.38312 0.00159 0.02234 0.03966 0.06210 -1.32102 D172 -0.28082 -0.00254 -0.01340 -0.01059 -0.02407 -0.30489 D173 -2.52689 0.00367 0.04000 -0.02807 0.01196 -2.51494 D174 1.71768 -0.00143 0.00260 -0.01025 -0.00711 1.71057 D175 0.43366 -0.00359 -0.04677 -0.05403 -0.10091 0.33276 D176 -2.73029 -0.00313 -0.04824 -0.04377 -0.09214 -2.82243 D177 -2.71331 -0.00378 -0.05357 -0.05306 -0.10649 -2.81980 D178 0.40592 -0.00332 -0.05503 -0.04279 -0.09772 0.30820 D179 3.13956 0.00011 0.00005 0.00411 0.00417 -3.13946 D180 0.01565 -0.00008 -0.00022 0.00451 0.00431 0.01996 D181 0.01908 -0.00005 0.00164 -0.00561 -0.00398 0.01510 D182 -3.10482 -0.00024 0.00137 -0.00521 -0.00385 -3.10867 D183 -3.07523 0.00549 0.01555 -0.00311 0.01256 -3.06266 D184 1.08217 -0.01468 -0.05153 0.00814 -0.04216 1.04001 D185 -0.86937 0.00848 0.03162 -0.00631 0.02395 -0.84542 D186 1.01368 -0.00248 -0.00314 -0.02523 -0.02774 0.98593 D187 -1.18798 -0.01634 -0.06599 -0.00185 -0.06647 -1.25446 D188 3.13655 0.01249 0.03794 -0.02258 0.01336 -3.13328 D189 -2.94748 0.01014 0.03343 -0.02585 0.00620 -2.94128 D190 1.22036 -0.00512 -0.01896 -0.01509 -0.03424 1.18612 D191 -0.94155 -0.01174 -0.04179 -0.01416 -0.05439 -0.99593 D192 1.33092 0.01930 0.07543 -0.00261 0.07158 1.40251 D193 -0.84113 -0.00052 -0.00111 0.02455 0.02319 -0.81794 D194 -3.01206 -0.01334 -0.03668 0.01594 -0.01925 -3.03131 D195 -1.37603 -0.01054 -0.03906 -0.00571 -0.04343 -1.41946 D196 0.79098 -0.00421 -0.01310 -0.00946 -0.02259 0.76839 D197 2.92036 0.01149 0.03616 -0.01150 0.02335 2.94372 D198 3.03925 -0.01262 -0.04966 -0.00014 -0.04672 2.99253 D199 -1.14865 0.00003 -0.00371 -0.00938 -0.01320 -1.16186 D200 1.02879 0.00492 0.02447 -0.00871 0.01278 1.04158 Item Value Threshold Converged? Maximum Force 0.097443 0.002500 NO RMS Force 0.014844 0.001667 NO Maximum Displacement 1.057269 0.010000 NO RMS Displacement 0.217359 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H29N7O14P2)] Deg. of freedom 213 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -9.371976 -2.999579 -0.766379 2 6 0 -6.860430 -0.192581 1.468575 3 6 0 8.090358 -2.019658 -2.597210 4 6 0 6.694130 -1.500062 -2.676281 5 6 0 6.006324 -1.134452 -1.583678 6 6 0 7.772297 -1.753893 -0.153916 7 6 0 -2.799569 1.462986 -0.778572 8 6 0 3.689624 2.184384 0.784871 9 6 0 -8.443933 -1.611351 1.343546 10 6 0 -9.520093 -2.507929 1.506424 11 6 0 -7.908048 -1.503724 0.056662 12 6 0 -3.985764 0.748772 -1.413219 13 6 0 4.385958 0.994320 1.432894 14 6 0 -5.015506 1.720850 -2.047510 15 6 0 5.770275 1.348912 1.982298 16 6 0 -6.379667 1.179164 -1.546929 17 6 0 6.512146 -0.004873 1.947921 18 6 0 -6.019579 -0.178945 -0.914736 19 6 0 5.755180 -0.820878 0.853398 20 6 0 8.570897 -2.142050 -1.175294 21 6 0 9.866658 -2.678921 -0.858960 22 7 0 -10.111695 -2.712378 2.692416 23 7 0 10.800023 -2.716268 -1.823229 24 7 0 -9.966359 -3.184286 0.430034 25 7 0 -8.341735 -2.180273 -1.016844 26 7 0 -7.774734 -0.789976 2.211456 27 7 0 -6.883089 -0.601173 0.155115 28 7 0 6.531474 -1.208799 -0.310768 29 8 0 -4.962048 1.730949 -3.468731 30 8 0 5.636641 1.952022 3.253784 31 8 0 -7.352325 1.000172 -2.554393 32 8 0 6.424985 -0.616038 3.226913 33 8 0 0.113124 -0.368574 0.788109 34 8 0 1.651946 3.114238 -1.647774 35 8 0 10.166118 -3.095847 0.266192 36 8 0 -0.992310 1.553983 1.916163 37 8 0 1.104633 3.955120 0.650095 38 8 0 -4.697582 0.011251 -0.417544 39 8 0 4.643098 -0.015903 0.458524 40 8 0 -1.922393 0.542354 -0.205301 41 8 0 2.423923 1.810891 0.340619 42 8 0 0.113201 1.835325 -0.367989 43 15 0 -0.684116 0.932572 0.628673 44 15 0 1.331947 2.767425 -0.180144 45 1 0 -9.756743 -3.561029 -1.584552 46 1 0 -6.153342 0.508699 1.835893 47 1 0 8.137483 -3.002889 -3.090051 48 1 0 8.747643 -1.356096 -3.184302 49 1 0 6.236287 -1.419951 -3.622310 50 1 0 5.022857 -0.776679 -1.684804 51 1 0 8.126009 -1.893377 0.829029 52 1 0 -2.281201 2.038475 -1.557092 53 1 0 -3.169615 2.160351 -0.017425 54 1 0 4.289676 2.534508 -0.065124 55 1 0 3.615028 2.987373 1.527257 56 1 0 -3.623088 0.052855 -2.183286 57 1 0 3.756492 0.588741 2.235344 58 1 0 -4.872957 2.748729 -1.685864 59 1 0 6.279646 2.035529 1.289908 60 1 0 -6.761220 1.844763 -0.760543 61 1 0 7.565104 0.157127 1.690405 62 1 0 -6.032211 -0.957437 -1.688851 63 1 0 5.349806 -1.730692 1.321338 64 1 0 -10.923111 -3.269119 2.738706 65 1 0 -9.730753 -2.325008 3.513672 66 1 0 11.686327 -3.086473 -1.603607 67 1 0 10.633639 -2.374634 -2.732189 68 1 0 -4.104152 2.118833 -3.714589 69 1 0 6.531335 2.116893 3.596658 70 1 0 -7.462248 1.857242 -3.000763 71 1 0 6.934963 -1.443802 3.183817 72 1 0 0.413971 -0.807009 0.012551 73 1 0 2.385943 3.683703 -1.787188 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1231278 0.0182164 0.0177898 726 basis functions, 1396 primitive gaussians, 726 cartesian basis functions 173 alpha electrons 173 beta electrons nuclear repulsion energy 5752.0895321335 Hartrees. NAtoms= 73 NActive= 73 NUniq= 73 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 1.94D+04 ExpMxC= 2.91D+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) = -2936.82046309 A.U. after 15 cycles Convg = 0.3551D-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 0.060975263 RMS 0.008885764 Step number 4 out of a maximum of 421 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.02D+00 RLast= 6.00D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00230 0.00234 0.00294 0.00363 0.00879 Eigenvalues --- 0.00985 0.01228 0.01249 0.01315 0.01328 Eigenvalues --- 0.01343 0.01357 0.01387 0.01842 0.01862 Eigenvalues --- 0.01965 0.02068 0.02097 0.02170 0.02230 Eigenvalues --- 0.02232 0.02270 0.02316 0.02334 0.02359 Eigenvalues --- 0.02387 0.02395 0.02440 0.02483 0.02562 Eigenvalues --- 0.02599 0.02607 0.02706 0.02835 0.02881 Eigenvalues --- 0.02906 0.03045 0.03076 0.03214 0.03215 Eigenvalues --- 0.03642 0.03709 0.04262 0.04293 0.04823 Eigenvalues --- 0.04883 0.04945 0.04974 0.05100 0.05171 Eigenvalues --- 0.05213 0.05268 0.05275 0.05307 0.05312 Eigenvalues --- 0.05336 0.05360 0.05436 0.05480 0.05500 Eigenvalues --- 0.05510 0.05866 0.05965 0.05971 0.05977 Eigenvalues --- 0.06100 0.06225 0.06250 0.06351 0.07087 Eigenvalues --- 0.07743 0.07823 0.08519 0.08546 0.10208 Eigenvalues --- 0.10269 0.10391 0.11333 0.11609 0.11626 Eigenvalues --- 0.13337 0.13373 0.13898 0.13922 0.13959 Eigenvalues --- 0.14274 0.14771 0.14920 0.15277 0.15406 Eigenvalues --- 0.15527 0.15676 0.15968 0.15994 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16007 0.16495 0.16849 0.16982 0.18960 Eigenvalues --- 0.19558 0.19642 0.20002 0.21494 0.21653 Eigenvalues --- 0.21965 0.22053 0.22083 0.22184 0.22232 Eigenvalues --- 0.23368 0.23443 0.23481 0.23620 0.24418 Eigenvalues --- 0.24911 0.24997 0.24999 0.24999 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25008 0.25048 Eigenvalues --- 0.25315 0.25865 0.25943 0.27261 0.27705 Eigenvalues --- 0.28081 0.28124 0.28154 0.28446 0.33861 Eigenvalues --- 0.33986 0.34106 0.34147 0.34150 0.34193 Eigenvalues --- 0.34200 0.34217 0.34232 0.34242 0.34284 Eigenvalues --- 0.34344 0.34496 0.34510 0.34719 0.37088 Eigenvalues --- 0.37504 0.38368 0.38444 0.39609 0.39828 Eigenvalues --- 0.40463 0.40489 0.41174 0.41393 0.41529 Eigenvalues --- 0.41680 0.43194 0.44005 0.44416 0.48394 Eigenvalues --- 0.48480 0.49059 0.49416 0.50192 0.50429 Eigenvalues --- 0.50553 0.51046 0.51140 0.51316 0.51414 Eigenvalues --- 0.51581 0.51933 0.53139 0.53412 0.54482 Eigenvalues --- 0.55365 0.55657 0.56015 0.56774 0.57427 Eigenvalues --- 0.58708 0.61057 0.61161 0.61203 0.62761 Eigenvalues --- 0.65091 0.71196 0.73677 0.76969 0.80018 Eigenvalues --- 0.93280 0.93887 0.94919 0.96171 0.98457 Eigenvalues --- 0.99217 0.99754 1.004881000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.854 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 2.49817 -1.49817 Cosine: 0.854 > 0.500 Length: 1.170 GDIIS step was calculated using 2 of the last 4 vectors. Maximum step size ( 0.849) exceeded in Quadratic search. -- Step size scaled by 0.530 Iteration 1 RMS(Cart)= 0.21505217 RMS(Int)= 0.00641267 Iteration 2 RMS(Cart)= 0.01542867 RMS(Int)= 0.00034012 Iteration 3 RMS(Cart)= 0.00010154 RMS(Int)= 0.00033751 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00033751 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.54855 -0.00346 -0.00730 0.00109 -0.00614 2.54241 R2 2.53209 -0.00643 -0.00660 0.00246 -0.00405 2.52804 R3 2.01119 0.01617 0.02431 -0.00083 0.02347 2.03466 R4 2.49609 -0.00839 -0.01521 0.00162 -0.01358 2.48250 R5 2.59976 0.00992 0.01201 0.00003 0.01200 2.61176 R6 2.00586 0.01437 0.02027 -0.00077 0.01950 2.02536 R7 2.81923 0.01411 0.02056 -0.00036 0.02013 2.83936 R8 2.84574 0.01101 0.01574 -0.00295 0.01273 2.85847 R9 2.08029 0.00246 0.00305 0.00001 0.00306 2.08335 R10 2.08472 0.00339 0.00535 -0.00063 0.00472 2.08944 R11 2.53571 0.00072 -0.00257 -0.00031 -0.00289 2.53282 R12 1.99186 0.02334 0.03025 0.00002 0.03027 2.02212 R13 2.60591 0.01712 0.02352 0.00050 0.02408 2.63000 R14 1.98685 0.02308 0.02786 0.00030 0.02816 2.01501 R15 2.55752 -0.00019 -0.00283 0.00073 -0.00209 2.55543 R16 2.57819 0.00953 0.01389 -0.00251 0.01145 2.58964 R17 1.99162 0.02359 0.02899 0.00043 0.02942 2.02104 R18 2.87831 -0.00301 -0.01392 0.00446 -0.00946 2.86884 R19 2.63591 0.02326 0.03402 0.00318 0.03720 2.67311 R20 2.07525 0.00077 0.00083 -0.00166 -0.00083 2.07442 R21 2.07233 0.00049 -0.00013 0.00008 -0.00005 2.07228 R22 2.87901 -0.00471 -0.01434 0.00192 -0.01243 2.86658 R23 2.63131 0.02672 0.03675 0.00286 0.03962 2.67092 R24 2.07452 0.00122 0.00077 0.00013 0.00090 2.07542 R25 2.07138 0.00014 0.00009 -0.00152 -0.00143 2.06995 R26 2.66478 0.00093 0.00098 0.00002 0.00091 2.66570 R27 2.64212 0.00100 -0.00067 -0.00010 -0.00081 2.64132 R28 2.58813 0.01170 0.01541 -0.00014 0.01531 2.60344 R29 2.53419 0.01370 0.01531 -0.00207 0.01324 2.54743 R30 2.54603 -0.00506 -0.00382 0.00140 -0.00245 2.54359 R31 2.53408 -0.00658 -0.00443 0.00156 -0.00284 2.53124 R32 2.58750 0.00913 0.01663 -0.00082 0.01579 2.60328 R33 2.93220 0.00030 0.00190 0.00007 0.00192 2.93412 R34 2.70039 -0.00102 -0.00251 -0.00303 -0.00539 2.69500 R35 2.07770 0.00084 0.00107 0.00056 0.00162 2.07932 R36 2.89314 -0.00038 -0.00273 0.00277 -0.00032 2.89282 R37 2.69646 0.00189 0.00174 0.00063 0.00227 2.69874 R38 2.07410 0.00040 0.00088 0.00010 0.00098 2.07508 R39 2.93056 0.00087 0.00914 0.00131 0.01023 2.94079 R40 2.68769 -0.00057 -0.00583 0.00042 -0.00541 2.68228 R41 2.07667 0.00112 0.00222 -0.00070 0.00152 2.07820 R42 2.91795 0.00084 0.00846 -0.00215 0.00628 2.92424 R43 2.67132 -0.00380 -0.01095 0.00023 -0.01072 2.66060 R44 2.07896 0.00120 0.00350 -0.00042 0.00308 2.08204 R45 2.91152 -0.00001 0.00239 0.00368 0.00601 2.91754 R46 2.66785 -0.00374 -0.01210 -0.00022 -0.01233 2.65553 R47 2.07613 0.00099 0.00250 0.00002 0.00252 2.07865 R48 2.94994 -0.00163 0.00273 0.00004 0.00306 2.95300 R49 2.68377 -0.00205 -0.00814 0.00037 -0.00777 2.67600 R50 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0.07250 1.21637 D60 2.97627 0.00047 0.00125 0.00019 0.00146 2.97773 D61 -1.21184 -0.00036 -0.00746 0.00875 0.00133 -1.21051 D62 0.88840 0.00036 -0.00223 0.00601 0.00372 0.89213 D63 3.12880 0.00037 0.00971 0.00079 0.01044 3.13924 D64 -0.01052 0.00016 0.00925 -0.00121 0.00802 -0.00250 D65 -0.00655 0.00055 0.01502 -0.00398 0.01108 0.00453 D66 3.13732 0.00033 0.01456 -0.00599 0.00866 -3.13721 D67 0.00327 -0.00011 -0.00788 0.00251 -0.00542 -0.00215 D68 -3.12895 -0.00055 0.00488 -0.01935 -0.01438 3.13985 D69 3.13998 -0.00027 -0.01203 0.00623 -0.00595 3.13404 D70 0.00776 -0.00070 0.00073 -0.01563 -0.01491 -0.00715 D71 -3.14146 -0.00050 0.00254 -0.01823 -0.01578 3.12594 D72 0.00609 -0.00031 0.00760 -0.02279 -0.01512 -0.00903 D73 3.02126 0.00196 0.05399 0.01417 0.06820 3.08946 D74 -0.14082 0.00182 0.04961 0.01079 0.06043 -0.08038 D75 -0.12261 0.00218 0.05446 0.01619 0.07062 -0.05199 D76 2.99849 0.00204 0.05008 0.01280 0.06286 3.06135 D77 0.01002 -0.00015 -0.00409 0.00036 -0.00386 0.00616 D78 -3.12938 -0.00036 -0.00453 -0.00158 -0.00619 -3.13557 D79 0.00442 -0.00000 0.00068 -0.00264 -0.00174 0.00268 D80 3.13437 0.00054 -0.01522 0.02452 0.00939 -3.13942 D81 -0.01788 0.00144 -0.00849 0.04620 0.03754 0.01966 D82 3.12596 0.00104 -0.00107 0.02762 0.02643 -3.13080 D83 3.13362 0.00090 0.00516 0.02312 0.02806 -3.12151 D84 -0.00573 0.00050 0.01259 0.00454 0.01695 0.01122 D85 -2.34127 0.00044 -0.01958 -0.03386 -0.05351 -2.39479 D86 1.84707 0.00332 0.00305 -0.03712 -0.03401 1.81305 D87 -0.28836 0.00010 -0.01631 -0.03988 -0.05626 -0.34462 D88 -0.23743 -0.00026 -0.02369 -0.03896 -0.06272 -0.30015 D89 -2.33228 0.00261 -0.00106 -0.04222 -0.04322 -2.37550 D90 1.81548 -0.00061 -0.02042 -0.04498 -0.06547 1.75002 D91 1.81101 -0.00036 -0.01868 -0.03716 -0.05599 1.75502 D92 -0.28384 0.00252 0.00396 -0.04042 -0.03649 -0.32033 D93 -2.41926 -0.00070 -0.01541 -0.04318 -0.05873 -2.47800 D94 2.75009 0.00075 0.00610 0.01654 0.02261 2.77270 D95 0.60921 0.00023 0.00720 0.01911 0.02616 0.63537 D96 -1.44169 0.00186 0.01353 0.02327 0.03684 -1.40485 D97 -2.68889 0.00069 -0.02773 -0.00419 -0.03195 -2.72083 D98 1.42847 0.00084 -0.02370 -0.00347 -0.02721 1.40126 D99 -0.68382 -0.00022 -0.03434 -0.00774 -0.04216 -0.72598 D100 -0.60426 -0.00105 -0.02939 -0.00854 -0.03800 -0.64226 D101 -2.77008 -0.00090 -0.02536 -0.00782 -0.03326 -2.80335 D102 1.40081 -0.00196 -0.03600 -0.01209 -0.04821 1.35260 D103 1.45207 0.00065 -0.02305 -0.00967 -0.03277 1.41930 D104 -0.71376 0.00080 -0.01903 -0.00895 -0.02803 -0.74179 D105 -2.82604 -0.00026 -0.02966 -0.01322 -0.04298 -2.86903 D106 2.69449 0.00206 0.03808 -0.00271 0.03542 2.72991 D107 0.58095 0.00067 0.03003 -0.00315 0.02685 0.60780 D108 -1.47597 0.00102 0.03516 0.00166 0.03690 -1.43907 D109 -0.18154 -0.00000 0.03130 0.04267 0.07378 -0.10776 D110 -2.27540 0.00095 0.05122 0.04351 0.09467 -2.18073 D111 1.83674 -0.00146 0.02699 0.04891 0.07568 1.91242 D112 1.93517 0.00127 0.03176 0.04740 0.07908 2.01425 D113 -0.15869 0.00222 0.05167 0.04824 0.09997 -0.05872 D114 -2.32974 -0.00019 0.02745 0.05364 0.08098 -2.24875 D115 -2.25727 0.00161 0.03822 0.04710 0.08538 -2.17190 D116 1.93205 0.00257 0.05814 0.04794 0.10627 2.03833 D117 -0.23899 0.00015 0.03391 0.05334 0.08728 -0.15171 D118 -1.17039 -0.00183 -0.03867 -0.02517 -0.06457 -1.23496 D119 3.09506 -0.00018 -0.02982 -0.02876 -0.05810 3.03695 D120 0.99346 -0.00016 -0.03238 -0.02477 -0.05690 0.93655 D121 0.41699 -0.00092 0.01518 0.01438 0.02935 0.44633 D122 -1.67392 -0.00040 0.02844 0.00904 0.03716 -1.63676 D123 2.51490 -0.00240 0.00451 0.00955 0.01381 2.52871 D124 2.50679 -0.00092 0.00178 0.01813 0.01985 2.52664 D125 0.41588 -0.00040 0.01504 0.01279 0.02766 0.44355 D126 -1.67848 -0.00240 -0.00889 0.01330 0.00431 -1.67417 D127 -1.60833 0.00074 0.02354 0.01649 0.04000 -1.56834 D128 2.58394 0.00126 0.03679 0.01116 0.04781 2.63176 D129 0.48958 -0.00074 0.01286 0.01166 0.02446 0.51404 D130 3.08484 -0.00038 -0.04707 -0.04052 -0.08768 2.99716 D131 1.05994 -0.00101 -0.03709 -0.03901 -0.07585 0.98410 D132 -1.09006 -0.00142 -0.04923 -0.03629 -0.08569 -1.17575 D133 2.63836 -0.00229 -0.04003 -0.02778 -0.06779 2.57057 D134 0.54414 0.00073 -0.02811 -0.03263 -0.06089 0.48326 D135 -1.51843 -0.00214 -0.05084 -0.03134 -0.08205 -1.60048 D136 -1.49439 -0.00159 -0.04511 -0.03279 -0.07791 -1.57230 D137 2.69458 0.00143 -0.03319 -0.03763 -0.07100 2.62358 D138 0.63201 -0.00144 -0.05592 -0.03634 -0.09216 0.53984 D139 0.61751 -0.00064 -0.03701 -0.03083 -0.06769 0.54982 D140 -1.47671 0.00238 -0.02510 -0.03568 -0.06078 -1.53749 D141 2.74391 -0.00049 -0.04783 -0.03439 -0.08195 2.66196 D142 -0.98464 0.00051 0.04250 0.05491 0.09686 -0.88779 D143 -3.01523 0.00117 0.05197 0.05600 0.10834 -2.90689 D144 1.17324 0.00161 0.05657 0.05027 0.10703 1.28027 D145 2.05133 -0.00215 -0.02567 -0.02126 -0.04687 2.00446 D146 -0.09304 0.00186 0.00194 -0.01693 -0.01487 -0.10791 D147 -2.09705 -0.00031 -0.01919 -0.02248 -0.04158 -2.13863 D148 -2.17683 -0.00413 -0.04978 -0.01694 -0.06675 -2.24357 D149 1.96199 -0.00012 -0.02216 -0.01261 -0.03475 1.92724 D150 -0.04203 -0.00228 -0.04330 -0.01817 -0.06145 -0.10348 D151 -0.01651 -0.00200 -0.03073 -0.01711 -0.04804 -0.06456 D152 -2.16088 0.00201 -0.00311 -0.01278 -0.01605 -2.17693 D153 2.11829 -0.00016 -0.02425 -0.01833 -0.04275 2.07554 D154 -3.09687 -0.00190 0.00499 0.00952 0.01461 -3.08226 D155 1.18605 0.00218 0.02827 0.00769 0.03605 1.22209 D156 -1.00051 0.00074 0.02580 0.00881 0.03442 -0.96609 D157 -1.39384 0.00052 0.04477 0.01870 0.06363 -1.33021 D158 1.74502 0.00102 0.03572 0.04130 0.07713 1.82215 D159 0.64516 0.00087 0.04668 0.02769 0.07408 0.71924 D160 -2.49916 0.00136 0.03763 0.05028 0.08758 -2.41158 D161 2.74952 0.00054 0.05331 0.02301 0.07651 2.82603 D162 -0.39480 0.00104 0.04426 0.04560 0.09001 -0.30479 D163 -0.72706 -0.00036 0.01215 0.00841 0.02102 -0.70604 D164 -2.88386 -0.00198 0.00886 0.00369 0.01283 -2.87104 D165 1.32209 0.00031 0.01895 0.00739 0.02693 1.34902 D166 -2.41694 -0.00090 0.01563 0.01414 0.02906 -2.38788 D167 0.81138 -0.00016 0.05027 0.03393 0.08385 0.89523 D168 -0.31062 0.00040 -0.00037 0.01276 0.01270 -0.29792 D169 2.91770 0.00114 0.03427 0.03254 0.06749 2.98519 D170 1.73385 0.00070 0.01467 0.01766 0.03218 1.76603 D171 -1.32102 0.00144 0.04931 0.03745 0.08697 -1.23404 D172 -0.30489 -0.00150 -0.01911 0.01282 -0.00622 -0.31112 D173 -2.51494 0.00259 0.00949 0.01860 0.02824 -2.48669 D174 1.71057 -0.00066 -0.00565 0.01449 0.00925 1.71982 D175 0.33276 -0.00263 -0.08012 -0.03180 -0.11199 0.22076 D176 -2.82243 -0.00261 -0.07315 -0.04159 -0.11483 -2.93726 D177 -2.81980 -0.00265 -0.08455 -0.02793 -0.11239 -2.93219 D178 0.30820 -0.00263 -0.07759 -0.03771 -0.11523 0.19297 D179 -3.13946 -0.00009 0.00331 -0.00740 -0.00408 3.13965 D180 0.01996 -0.00006 0.00342 -0.00158 0.00185 0.02181 D181 0.01510 -0.00001 -0.00316 0.00194 -0.00123 0.01387 D182 -3.10867 0.00002 -0.00306 0.00775 0.00469 -3.10398 D183 -3.06266 0.00342 0.00998 0.00138 0.01143 -3.05123 D184 1.04001 -0.00840 -0.03347 -0.00106 -0.03371 1.00631 D185 -0.84542 0.00450 0.01902 -0.00195 0.01618 -0.82924 D186 0.98593 -0.00205 -0.02203 -0.01981 -0.04158 0.94435 D187 -1.25446 -0.00979 -0.05278 -0.01794 -0.06982 -1.32427 D188 -3.13328 0.00562 0.01061 -0.02467 -0.01523 3.13468 D189 -2.94128 0.00491 0.00493 -0.01464 -0.01067 -2.95195 D190 1.18612 -0.00394 -0.02718 -0.01711 -0.04445 1.14168 D191 -0.99593 -0.00646 -0.04318 -0.00868 -0.05075 -1.04669 D192 1.40251 0.01142 0.05684 0.01711 0.07315 1.47566 D193 -0.81794 0.00026 0.01841 0.01871 0.03705 -0.78089 D194 -3.03131 -0.00610 -0.01528 0.02548 0.01105 -3.02025 D195 -1.41946 -0.00576 -0.03449 -0.00166 -0.03531 -1.45478 D196 0.76839 -0.00241 -0.01794 -0.00194 -0.01991 0.74849 D197 2.94372 0.00588 0.01854 -0.00707 0.01068 2.95439 D198 2.99253 -0.00614 -0.03709 0.00384 -0.03139 2.96114 D199 -1.16186 0.00002 -0.01048 -0.00038 -0.01095 -1.17281 D200 1.04158 0.00150 0.01015 -0.00680 0.00158 1.04315 Item Value Threshold Converged? Maximum Force 0.060975 0.002500 NO RMS Force 0.008886 0.001667 NO Maximum Displacement 1.245291 0.010000 NO RMS Displacement 0.217224 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H29N7O14P2)] Deg. of freedom 213 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 9.352827 -3.075264 0.884846 2 6 0 7.133539 -0.066890 -1.368020 3 6 0 -8.495968 -1.519203 2.688110 4 6 0 -7.106468 -0.957276 2.793472 5 6 0 -6.321297 -0.748139 1.727544 6 6 0 -7.946293 -1.642385 0.258214 7 6 0 2.874538 1.412151 0.562741 8 6 0 -3.682326 2.045179 -0.894428 9 6 0 8.672949 -1.520906 -1.184488 10 6 0 9.738718 -2.436660 -1.308576 11 6 0 8.028125 -1.491629 0.055261 12 6 0 4.038564 0.765104 1.291495 13 6 0 -4.394560 0.815208 -1.424495 14 6 0 4.998487 1.793880 1.947962 15 6 0 -5.731617 1.131694 -2.099403 16 6 0 6.411523 1.232708 1.616035 17 6 0 -6.497249 -0.206590 -1.967598 18 6 0 6.115160 -0.128658 0.950857 19 6 0 -5.840053 -0.870211 -0.714758 20 6 0 -8.822665 -1.888796 1.258165 21 6 0 -10.077305 -2.535702 0.885782 22 7 0 10.443813 -2.569084 -2.449854 23 7 0 -11.058666 -2.560928 1.822754 24 7 0 10.062242 -3.203921 -0.251042 25 7 0 8.328081 -2.247884 1.119352 26 7 0 8.105191 -0.619551 -2.058111 27 7 0 7.044802 -0.535077 -0.070684 28 7 0 -6.729271 -1.035904 0.428440 29 8 0 4.843458 1.900024 3.354871 30 8 0 -5.497558 1.586334 -3.411190 31 8 0 7.239738 1.026841 2.732454 32 8 0 -6.289424 -0.960251 -3.148309 33 8 0 -0.111417 -0.570759 -0.733777 34 8 0 -1.555818 3.105072 1.485008 35 8 0 -10.280233 -3.032698 -0.226455 36 8 0 0.973436 1.261418 -2.102077 37 8 0 -1.114524 3.853479 -0.921222 38 8 0 4.829034 0.026614 0.362173 39 8 0 -4.747788 -0.041155 -0.337587 40 8 0 1.968227 0.416628 0.128595 41 8 0 -2.397538 1.676612 -0.434911 42 8 0 -0.058826 1.760128 0.216609 43 15 0 0.714009 0.754104 -0.752543 44 15 0 -1.293122 2.710296 -0.014777 45 1 0 9.650120 -3.714302 1.698799 46 1 0 6.456831 0.674715 -1.743238 47 1 0 -8.589415 -2.404200 3.338855 48 1 0 -9.219355 -0.785395 3.089075 49 1 0 -6.728552 -0.709994 3.763556 50 1 0 -5.339451 -0.345318 1.830994 51 1 0 -8.208195 -1.960101 -0.728836 52 1 0 2.359242 2.098032 1.247622 53 1 0 3.245202 1.984056 -0.296367 54 1 0 -4.261162 2.476555 -0.066753 55 1 0 -3.597990 2.780688 -1.701739 56 1 0 3.661412 0.091534 2.075579 57 1 0 -3.744779 0.287548 -2.135232 58 1 0 4.878053 2.787323 1.491909 59 1 0 -6.270477 1.889368 -1.508253 60 1 0 6.892256 1.891712 0.878101 61 1 0 -7.566960 -0.022129 -1.811116 62 1 0 6.111679 -0.909916 1.721825 63 1 0 -5.440745 -1.852302 -1.013592 64 1 0 11.217103 -3.197975 -2.474954 65 1 0 10.180499 -2.062407 -3.266675 66 1 0 -11.922550 -2.998219 1.582131 67 1 0 -10.958926 -2.147366 2.724145 68 1 0 3.994664 2.339935 3.524839 69 1 0 -6.350600 1.656975 -3.868712 70 1 0 7.242093 1.843475 3.257617 71 1 0 -6.817069 -1.773116 -3.078627 72 1 0 -0.370316 -0.898085 0.125370 73 1 0 -2.287157 3.707350 1.601713 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1288841 0.0176494 0.0173618 726 basis functions, 1396 primitive gaussians, 726 cartesian basis functions 173 alpha electrons 173 beta electrons nuclear repulsion energy 5719.7162181963 Hartrees. NAtoms= 73 NActive= 73 NUniq= 73 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 1.94D+04 ExpMxC= 2.91D+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) = -2936.85583157 A.U. after 15 cycles Convg = 0.8668D-08 -V/T = 2.0074 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.033914574 RMS 0.004579882 Step number 5 out of a maximum of 421 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.02D+00 RLast= 8.48D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00230 0.00245 0.00280 0.00371 0.00894 Eigenvalues --- 0.00985 0.01180 0.01249 0.01303 0.01319 Eigenvalues --- 0.01342 0.01353 0.01392 0.01845 0.01850 Eigenvalues --- 0.01964 0.02065 0.02096 0.02172 0.02230 Eigenvalues --- 0.02232 0.02268 0.02320 0.02329 0.02355 Eigenvalues --- 0.02377 0.02387 0.02481 0.02494 0.02562 Eigenvalues --- 0.02601 0.02608 0.02712 0.02838 0.02885 Eigenvalues --- 0.02907 0.03052 0.03077 0.03214 0.03215 Eigenvalues --- 0.03715 0.03733 0.04264 0.04267 0.04893 Eigenvalues --- 0.04918 0.05020 0.05031 0.05122 0.05173 Eigenvalues --- 0.05240 0.05282 0.05308 0.05335 0.05339 Eigenvalues --- 0.05356 0.05388 0.05431 0.05470 0.05510 Eigenvalues --- 0.05560 0.05800 0.05878 0.05922 0.05942 Eigenvalues --- 0.06129 0.06168 0.06227 0.06460 0.07111 Eigenvalues --- 0.07757 0.07886 0.08445 0.08499 0.10054 Eigenvalues --- 0.10072 0.10354 0.11209 0.11576 0.11636 Eigenvalues --- 0.13197 0.13336 0.13642 0.13852 0.13896 Eigenvalues --- 0.14170 0.14472 0.14774 0.15351 0.15484 Eigenvalues --- 0.15567 0.15994 0.15997 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16008 0.16012 Eigenvalues --- 0.16139 0.16811 0.16894 0.17094 0.18999 Eigenvalues --- 0.19476 0.19624 0.19892 0.21191 0.21480 Eigenvalues --- 0.21965 0.22049 0.22069 0.22073 0.22157 Eigenvalues --- 0.23351 0.23415 0.23517 0.23611 0.24270 Eigenvalues --- 0.24762 0.24998 0.24998 0.24999 0.25000 Eigenvalues --- 0.25000 0.25000 0.25001 0.25010 0.25062 Eigenvalues --- 0.25248 0.25872 0.26120 0.27275 0.27680 Eigenvalues --- 0.28089 0.28115 0.28161 0.28441 0.33861 Eigenvalues --- 0.33987 0.34107 0.34145 0.34151 0.34193 Eigenvalues --- 0.34201 0.34216 0.34233 0.34242 0.34285 Eigenvalues --- 0.34344 0.34498 0.34510 0.34734 0.37107 Eigenvalues --- 0.37491 0.38356 0.38476 0.39514 0.39815 Eigenvalues --- 0.40460 0.40473 0.41189 0.41395 0.41532 Eigenvalues --- 0.41702 0.43200 0.44013 0.44439 0.48391 Eigenvalues --- 0.48446 0.48989 0.49428 0.49902 0.50385 Eigenvalues --- 0.50549 0.51033 0.51147 0.51326 0.51416 Eigenvalues --- 0.51582 0.51947 0.53121 0.53398 0.54092 Eigenvalues --- 0.55297 0.55596 0.55928 0.56758 0.57425 Eigenvalues --- 0.58549 0.61058 0.61162 0.61203 0.63009 Eigenvalues --- 0.65207 0.69911 0.72858 0.76939 0.80012 Eigenvalues --- 0.93292 0.93887 0.94956 0.96137 0.98451 Eigenvalues --- 0.99219 0.99750 1.006001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.886 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 2.03270 -1.03270 Cosine: 0.886 > 0.500 Length: 1.128 GDIIS step was calculated using 2 of the last 5 vectors. Maximum step size ( 1.000) exceeded in Quadratic search. -- Step size scaled by 0.685 Iteration 1 RMS(Cart)= 0.28262655 RMS(Int)= 0.00797973 Iteration 2 RMS(Cart)= 0.02229972 RMS(Int)= 0.00048473 Iteration 3 RMS(Cart)= 0.00015964 RMS(Int)= 0.00047982 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00047982 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.54241 -0.00132 -0.00434 0.00028 -0.00400 2.53841 R2 2.52804 -0.00262 -0.00286 0.00055 -0.00225 2.52578 R3 2.03466 0.00750 0.01661 0.00164 0.01825 2.05291 R4 2.48250 -0.00294 -0.00961 0.00127 -0.00835 2.47416 R5 2.61176 0.00420 0.00849 0.00007 0.00852 2.62028 R6 2.02536 0.00664 0.01380 0.00130 0.01510 2.04046 R7 2.83936 0.00652 0.01424 0.00142 0.01554 2.85490 R8 2.85847 0.00506 0.00901 0.00055 0.00946 2.86793 R9 2.08335 0.00121 0.00216 0.00045 0.00262 2.08597 R10 2.08944 0.00128 0.00334 -0.00089 0.00245 2.09189 R11 2.53282 0.00052 -0.00204 0.00017 -0.00187 2.53095 R12 2.02212 0.01111 0.02142 0.00284 0.02426 2.04638 R13 2.63000 0.00793 0.01704 0.00186 0.01902 2.64902 R14 2.01501 0.01077 0.01992 0.00205 0.02197 2.03698 R15 2.55543 0.00023 -0.00148 0.00050 -0.00096 2.55447 R16 2.58964 0.00411 0.00810 0.00012 0.00834 2.59798 R17 2.02104 0.01129 0.02082 0.00297 0.02379 2.04482 R18 2.86884 -0.00179 -0.00670 -0.00264 -0.00933 2.85951 R19 2.67311 0.01331 0.02632 0.00900 0.03533 2.70844 R20 2.07442 0.00054 -0.00059 0.00058 -0.00001 2.07441 R21 2.07228 -0.00024 -0.00004 -0.00193 -0.00196 2.07031 R22 2.86658 -0.00200 -0.00879 -0.00024 -0.00903 2.85755 R23 2.67092 0.01486 0.02803 0.00885 0.03688 2.70780 R24 2.07542 0.00017 0.00064 -0.00163 -0.00099 2.07442 R25 2.06995 0.00017 -0.00101 0.00027 -0.00074 2.06922 R26 2.66570 0.00045 0.00065 0.00002 0.00060 2.66630 R27 2.64132 0.00045 -0.00057 -0.00034 -0.00094 2.64038 R28 2.60344 0.00557 0.01083 0.00168 0.01255 2.61599 R29 2.54743 0.00589 0.00937 0.00008 0.00945 2.55687 R30 2.54359 -0.00201 -0.00173 0.00055 -0.00117 2.54241 R31 2.53124 -0.00305 -0.00201 -0.00045 -0.00247 2.52877 R32 2.60328 0.00398 0.01117 0.00055 0.01170 2.61498 R33 2.93412 -0.00003 0.00136 -0.00343 -0.00249 2.93163 R34 2.69500 -0.00011 -0.00381 -0.00081 -0.00417 2.69083 R35 2.07932 0.00023 0.00115 -0.00050 0.00065 2.07998 R36 2.89282 -0.00008 -0.00023 0.00020 -0.00025 2.89256 R37 2.69874 0.00155 0.00161 0.00277 0.00438 2.70311 R38 2.07508 0.00004 0.00069 -0.00050 0.00019 2.07527 R39 2.94079 0.00067 0.00724 0.00260 0.00907 2.94986 R40 2.68228 -0.00003 -0.00383 0.00047 -0.00336 2.67892 R41 2.07820 0.00037 0.00108 -0.00046 0.00062 2.07882 R42 2.92424 0.00038 0.00445 -0.00032 0.00405 2.92829 R43 2.66060 -0.00172 -0.00759 -0.00060 -0.00819 2.65242 R44 2.08204 0.00062 0.00218 0.00048 0.00266 2.08470 R45 2.91754 0.00027 0.00425 0.00440 0.00871 2.92625 R46 2.65553 -0.00105 -0.00872 0.00144 -0.00728 2.64825 R47 2.07865 0.00037 0.00178 -0.00016 0.00162 2.08026 R48 2.95300 -0.00058 0.00217 0.00076 0.00307 2.95607 R49 2.67600 -0.00066 -0.00550 0.00049 -0.00501 2.67099 R50 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1.21637 -0.00030 0.05130 -0.15614 -0.10488 1.11148 D60 2.97773 0.00048 0.00103 0.00231 0.00336 2.98109 D61 -1.21051 -0.00041 0.00094 -0.00667 -0.00569 -1.21621 D62 0.89213 -0.00006 0.00263 -0.00594 -0.00335 0.88878 D63 3.13924 0.00004 0.00739 -0.00695 0.00043 3.13967 D64 -0.00250 0.00001 0.00567 -0.00368 0.00198 -0.00052 D65 0.00453 0.00040 0.00784 0.01000 0.01783 0.02236 D66 -3.13721 0.00038 0.00613 0.01326 0.01939 -3.11782 D67 -0.00215 -0.00007 -0.00384 -0.00009 -0.00395 -0.00610 D68 3.13985 0.00016 -0.01018 0.02458 0.01442 -3.12892 D69 3.13404 -0.00036 -0.00421 -0.01340 -0.01768 3.11636 D70 -0.00715 -0.00014 -0.01055 0.01127 0.00069 -0.00646 D71 3.12594 0.00034 -0.01117 0.03142 0.02022 -3.13702 D72 -0.00903 0.00070 -0.01070 0.04772 0.03708 0.02804 D73 3.08946 0.00106 0.04825 0.01187 0.06012 -3.13360 D74 -0.08038 0.00087 0.04276 0.00508 0.04785 -0.03254 D75 -0.05199 0.00109 0.04997 0.00860 0.05857 0.00658 D76 3.06135 0.00089 0.04448 0.00182 0.04630 3.10765 D77 0.00616 -0.00008 -0.00273 -0.00032 -0.00306 0.00310 D78 -3.13557 -0.00011 -0.00438 0.00283 -0.00156 -3.13713 D79 0.00268 0.00015 -0.00123 0.00736 0.00614 0.00882 D80 -3.13942 -0.00013 0.00665 -0.02311 -0.01645 3.12731 D81 0.01966 -0.00049 0.02656 -0.06306 -0.03645 -0.01679 D82 -3.13080 -0.00024 0.01870 -0.03141 -0.01263 3.13976 D83 -3.12151 -0.00026 0.01985 -0.03754 -0.01775 -3.13926 D84 0.01122 -0.00001 0.01199 -0.00589 0.00607 0.01729 D85 -2.39479 -0.00033 -0.03787 -0.08303 -0.12093 -2.51571 D86 1.81305 0.00084 -0.02407 -0.08768 -0.11157 1.70149 D87 -0.34462 -0.00047 -0.03981 -0.08743 -0.12762 -0.47224 D88 -0.30015 -0.00018 -0.04438 -0.07863 -0.12280 -0.42295 D89 -2.37550 0.00098 -0.03058 -0.08327 -0.11344 -2.48894 D90 1.75002 -0.00033 -0.04632 -0.08303 -0.12949 1.62052 D91 1.75502 -0.00019 -0.03962 -0.07821 -0.11811 1.63691 D92 -0.32033 0.00098 -0.02582 -0.08286 -0.10875 -0.42908 D93 -2.47800 -0.00033 -0.04156 -0.08261 -0.12481 -2.60280 D94 2.77270 0.00069 0.01600 0.04509 0.06072 2.83342 D95 0.63537 0.00029 0.01851 0.04456 0.06205 0.69742 D96 -1.40485 0.00071 0.02607 0.04098 0.06700 -1.33785 D97 -2.72083 -0.00010 -0.02261 -0.01443 -0.03705 -2.75788 D98 1.40126 -0.00005 -0.01925 -0.01557 -0.03485 1.36642 D99 -0.72598 -0.00043 -0.02983 -0.01545 -0.04534 -0.77131 D100 -0.64226 -0.00023 -0.02689 -0.00461 -0.03154 -0.67380 D101 -2.80335 -0.00019 -0.02354 -0.00575 -0.02934 -2.83269 D102 1.35260 -0.00057 -0.03412 -0.00563 -0.03983 1.31277 D103 1.41930 0.00020 -0.02319 -0.01038 -0.03359 1.38571 D104 -0.74179 0.00025 -0.01983 -0.01152 -0.03139 -0.77318 D105 -2.86903 -0.00013 -0.03041 -0.01141 -0.04188 -2.91091 D106 2.72991 0.00090 0.02506 0.00536 0.03045 2.76036 D107 0.60780 0.00020 0.01900 0.00080 0.01980 0.62760 D108 -1.43907 0.00027 0.02611 0.00122 0.02741 -1.41166 D109 -0.10776 0.00002 0.05220 0.08151 0.13336 0.02560 D110 -2.18073 0.00048 0.06699 0.08403 0.15098 -2.02975 D111 1.91242 -0.00038 0.05355 0.09019 0.14318 2.05560 D112 2.01425 0.00061 0.05595 0.08469 0.14038 2.15463 D113 -0.05872 0.00107 0.07074 0.08722 0.15799 0.09928 D114 -2.24875 0.00021 0.05730 0.09338 0.15019 -2.09856 D115 -2.17190 0.00071 0.06041 0.08460 0.14529 -2.02660 D116 2.03833 0.00117 0.07520 0.08713 0.16290 2.20123 D117 -0.15171 0.00031 0.06176 0.09329 0.15510 0.00339 D118 -1.23496 -0.00094 -0.04569 -0.03487 -0.08231 -1.31726 D119 3.03695 -0.00062 -0.04111 -0.03882 -0.07830 2.95866 D120 0.93655 -0.00039 -0.04026 -0.03629 -0.07644 0.86011 D121 0.44633 -0.00034 0.02077 0.00782 0.02839 0.47472 D122 -1.63676 -0.00013 0.02630 0.00857 0.03467 -1.60209 D123 2.52871 -0.00100 0.00977 0.00738 0.01695 2.54566 D124 2.52664 -0.00043 0.01405 0.00700 0.02097 2.54761 D125 0.44355 -0.00022 0.01957 0.00776 0.02725 0.47080 D126 -1.67417 -0.00109 0.00305 0.00656 0.00953 -1.66464 D127 -1.56834 0.00037 0.02830 0.00975 0.03800 -1.53033 D128 2.63176 0.00058 0.03383 0.01050 0.04428 2.67604 D129 0.51404 -0.00029 0.01731 0.00931 0.02656 0.54060 D130 2.99716 -0.00051 -0.06204 -0.04830 -0.11044 2.88672 D131 0.98410 -0.00089 -0.05367 -0.04776 -0.10123 0.88286 D132 -1.17575 -0.00113 -0.06063 -0.04996 -0.11068 -1.28644 D133 2.57057 -0.00071 -0.04797 -0.05170 -0.09961 2.47095 D134 0.48326 0.00020 -0.04308 -0.06016 -0.10345 0.37980 D135 -1.60048 -0.00083 -0.05806 -0.05846 -0.11617 -1.71664 D136 -1.57230 -0.00079 -0.05513 -0.05845 -0.11370 -1.68600 D137 2.62358 0.00012 -0.05024 -0.06691 -0.11754 2.50604 D138 0.53984 -0.00090 -0.06521 -0.06522 -0.13025 0.40959 D139 0.54982 -0.00024 -0.04790 -0.05865 -0.10623 0.44359 D140 -1.53749 0.00066 -0.04301 -0.06711 -0.11007 -1.64756 D141 2.66196 -0.00036 -0.05798 -0.06541 -0.12278 2.53918 D142 -0.88779 0.00094 0.06853 0.08558 0.15268 -0.73510 D143 -2.90689 0.00147 0.07666 0.08606 0.16415 -2.74274 D144 1.28027 0.00138 0.07573 0.08175 0.15750 1.43777 D145 2.00446 -0.00063 -0.03316 -0.00244 -0.03557 1.96889 D146 -0.10791 0.00083 -0.01052 -0.00712 -0.01761 -0.12552 D147 -2.13863 -0.00006 -0.02942 -0.00803 -0.03735 -2.17598 D148 -2.24357 -0.00162 -0.04723 -0.00377 -0.05104 -2.29461 D149 1.92724 -0.00016 -0.02459 -0.00846 -0.03308 1.89416 D150 -0.10348 -0.00105 -0.04348 -0.00936 -0.05282 -0.15630 D151 -0.06456 -0.00081 -0.03399 -0.00583 -0.03995 -0.10451 D152 -2.17693 0.00065 -0.01135 -0.01051 -0.02199 -2.19892 D153 2.07554 -0.00024 -0.03025 -0.01141 -0.04173 2.03380 D154 -3.08226 -0.00068 0.01034 0.00894 0.01927 -3.06300 D155 1.22209 0.00089 0.02551 0.00930 0.03492 1.25701 D156 -0.96609 0.00050 0.02436 0.01236 0.03661 -0.92948 D157 -1.33021 0.00081 0.04502 0.04768 0.09318 -1.23703 D158 1.82215 0.00051 0.05458 0.00922 0.06423 1.88638 D159 0.71924 0.00073 0.05242 0.05522 0.10701 0.82625 D160 -2.41158 0.00043 0.06197 0.01675 0.07806 -2.33352 D161 2.82603 0.00091 0.05414 0.05575 0.11010 2.93613 D162 -0.30479 0.00060 0.06369 0.01728 0.08114 -0.22365 D163 -0.70604 -0.00034 0.01487 0.00952 0.02577 -0.68027 D164 -2.87104 -0.00073 0.00908 0.00715 0.01696 -2.85407 D165 1.34902 -0.00008 0.01905 0.00624 0.02596 1.37498 D166 -2.38788 -0.00035 0.02056 0.01217 0.03235 -2.35553 D167 0.89523 0.00034 0.05933 0.03934 0.09847 0.99370 D168 -0.29792 0.00009 0.00899 0.01254 0.02169 -0.27623 D169 2.98519 0.00079 0.04775 0.03971 0.08781 3.07300 D170 1.76603 0.00046 0.02277 0.01664 0.03936 1.80539 D171 -1.23404 0.00115 0.06154 0.04381 0.10548 -1.12856 D172 -0.31112 -0.00067 -0.00440 0.00384 -0.00049 -0.31161 D173 -2.48669 0.00121 0.01998 0.00354 0.02364 -2.46305 D174 1.71982 -0.00028 0.00654 0.00276 0.00955 1.72937 D175 0.22076 -0.00187 -0.07924 -0.04226 -0.12151 0.09926 D176 -2.93726 -0.00145 -0.08125 -0.02386 -0.10516 -3.04241 D177 -2.93219 -0.00182 -0.07953 -0.03809 -0.11756 -3.04975 D178 0.19297 -0.00141 -0.08153 -0.01968 -0.10121 0.09176 D179 3.13965 0.00005 -0.00288 0.00471 0.00185 3.14150 D180 0.02181 0.00015 0.00131 0.00902 0.01035 0.03216 D181 0.01387 -0.00028 -0.00087 -0.01298 -0.01388 -0.00002 D182 -3.10398 -0.00018 0.00332 -0.00867 -0.00538 -3.10936 D183 -3.05123 0.00171 0.00809 0.00124 0.00940 -3.04183 D184 1.00631 -0.00403 -0.02385 -0.00572 -0.02914 0.97717 D185 -0.82924 0.00192 0.01145 -0.00019 0.01076 -0.81848 D186 0.94435 -0.00220 -0.02942 -0.03097 -0.06025 0.88410 D187 -1.32427 -0.00512 -0.04940 -0.02817 -0.07725 -1.40152 D188 3.13468 0.00130 -0.01077 -0.02867 -0.03989 3.09480 D189 -2.95195 0.00162 -0.00755 -0.02003 -0.02807 -2.98002 D190 1.14168 -0.00274 -0.03145 -0.02551 -0.05715 1.08452 D191 -1.04669 -0.00400 -0.03591 -0.02744 -0.06267 -1.10935 D192 1.47566 0.00571 0.05176 0.02303 0.07449 1.55015 D193 -0.78089 0.00113 0.02622 0.02475 0.05094 -0.72994 D194 -3.02025 -0.00194 0.00782 0.02152 0.02966 -2.99059 D195 -1.45478 -0.00294 -0.02499 -0.01239 -0.03689 -1.49166 D196 0.74849 -0.00166 -0.01409 -0.01286 -0.02697 0.72152 D197 2.95439 0.00236 0.00755 -0.00806 -0.00097 2.95342 D198 2.96114 -0.00278 -0.02221 -0.01194 -0.03325 2.92789 D199 -1.17281 -0.00053 -0.00775 -0.01355 -0.02133 -1.19414 D200 1.04315 -0.00040 0.00112 -0.01499 -0.01474 1.02841 Item Value Threshold Converged? Maximum Force 0.033915 0.002500 NO RMS Force 0.004580 0.001667 NO Maximum Displacement 1.443040 0.010000 NO RMS Displacement 0.288385 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H29N7O14P2)] Deg. of freedom 213 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -8.925803 3.422995 0.768733 2 6 0 -7.178602 0.051810 -1.364535 3 6 0 8.212866 1.935387 2.640112 4 6 0 6.877592 1.236420 2.744254 5 6 0 6.159488 0.847516 1.682717 6 6 0 7.739921 1.793181 0.184031 7 6 0 -2.908205 -1.582210 0.519371 8 6 0 3.714832 -2.245507 -0.768115 9 6 0 -8.492712 1.714761 -1.230478 10 6 0 -9.429869 2.758402 -1.383160 11 6 0 -7.842191 1.656904 0.004723 12 6 0 -4.073567 -0.936563 1.236873 13 6 0 4.428933 -1.060653 -1.378678 14 6 0 -5.101698 -1.958479 1.789433 15 6 0 5.818959 -1.389034 -1.929103 16 6 0 -6.468945 -1.230421 1.596323 17 6 0 6.501452 0.002132 -1.937539 18 6 0 -6.078419 0.107624 0.921791 19 6 0 5.750166 0.758059 -0.792491 20 6 0 8.538375 2.223903 1.186139 21 6 0 9.730167 2.994172 0.770240 22 7 0 -10.131118 2.935450 -2.526672 23 7 0 10.599129 3.335562 1.771278 24 7 0 -9.632266 3.606880 -0.358864 25 7 0 -8.012578 2.485871 1.041288 26 7 0 -8.049049 0.717065 -2.081429 27 7 0 -6.978994 0.580259 -0.098229 28 7 0 6.591156 1.060218 0.366107 29 8 0 -4.933820 -2.272867 3.161522 30 8 0 5.684636 -2.023944 -3.173665 31 8 0 -7.143475 -0.942825 2.790558 32 8 0 6.282672 0.586087 -3.205965 33 8 0 0.121730 0.408230 -0.752957 34 8 0 1.557320 -3.086802 1.750873 35 8 0 9.954965 3.323175 -0.396769 36 8 0 -0.897081 -1.536405 -2.085688 37 8 0 1.201936 -4.097528 -0.617509 38 8 0 -4.806835 -0.123959 0.326074 39 8 0 4.684053 -0.076948 -0.372021 40 8 0 -1.984158 -0.566913 0.107669 41 8 0 2.423162 -1.820168 -0.316565 42 8 0 0.064232 -1.893326 0.322992 43 15 0 -0.700967 -0.946725 -0.756897 44 15 0 1.327430 -2.866716 0.181064 45 1 0 -9.117563 4.143869 1.558496 46 1 0 -6.598788 -0.791330 -1.709241 47 1 0 8.196306 2.871645 3.224599 48 1 0 8.999909 1.318051 3.114312 49 1 0 6.481150 1.032876 3.731204 50 1 0 5.210055 0.345028 1.772158 51 1 0 8.007916 2.057322 -0.830510 52 1 0 -2.398978 -2.281446 1.195220 53 1 0 -3.267702 -2.130445 -0.358385 54 1 0 4.294922 -2.622513 0.084171 55 1 0 3.607462 -3.034757 -1.519475 56 1 0 -3.702594 -0.330739 2.077614 57 1 0 3.814699 -0.639552 -2.185772 58 1 0 -5.085634 -2.879872 1.188671 59 1 0 6.355846 -2.022039 -1.202428 60 1 0 -7.093962 -1.816771 0.905404 61 1 0 7.572802 -0.081023 -1.715789 62 1 0 -6.034490 0.885919 1.694353 63 1 0 5.334976 1.690664 -1.208736 64 1 0 -10.783097 3.699302 -2.588524 65 1 0 -9.976163 2.332102 -3.316294 66 1 0 11.420270 3.860692 1.517227 67 1 0 10.470963 3.066503 2.731587 68 1 0 -4.171289 -2.865418 3.249231 69 1 0 6.543744 -2.022891 -3.622688 70 1 0 -7.067233 -1.714378 3.373924 71 1 0 6.767669 1.425833 -3.242713 72 1 0 0.325814 0.751382 0.128362 73 1 0 2.280925 -3.704382 1.924919 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1154018 0.0184075 0.0177250 726 basis functions, 1396 primitive gaussians, 726 cartesian basis functions 173 alpha electrons 173 beta electrons nuclear repulsion energy 5716.0128596337 Hartrees. NAtoms= 73 NActive= 73 NUniq= 73 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 1.94D+04 ExpMxC= 2.91D+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) = -2936.87097757 A.U. after 16 cycles Convg = 0.3230D-08 -V/T = 2.0077 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.013405761 RMS 0.001457493 Step number 6 out of a maximum of 421 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.01D+00 RLast= 1.00D+00 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00230 0.00243 0.00260 0.00379 0.00909 Eigenvalues --- 0.00998 0.01071 0.01249 0.01285 0.01318 Eigenvalues --- 0.01342 0.01353 0.01398 0.01841 0.01854 Eigenvalues --- 0.01970 0.02079 0.02098 0.02179 0.02230 Eigenvalues --- 0.02235 0.02275 0.02322 0.02326 0.02357 Eigenvalues --- 0.02374 0.02386 0.02484 0.02562 0.02601 Eigenvalues --- 0.02607 0.02710 0.02718 0.02856 0.02899 Eigenvalues --- 0.02910 0.03054 0.03072 0.03214 0.03217 Eigenvalues --- 0.03743 0.03766 0.04243 0.04261 0.04912 Eigenvalues --- 0.04939 0.04993 0.05063 0.05076 0.05147 Eigenvalues --- 0.05303 0.05308 0.05322 0.05340 0.05387 Eigenvalues --- 0.05416 0.05424 0.05432 0.05463 0.05510 Eigenvalues --- 0.05611 0.05723 0.05816 0.05878 0.05925 Eigenvalues --- 0.06102 0.06131 0.06237 0.06585 0.07130 Eigenvalues --- 0.07801 0.07940 0.08354 0.08462 0.09911 Eigenvalues --- 0.09946 0.10290 0.11118 0.11559 0.11629 Eigenvalues --- 0.13076 0.13212 0.13441 0.13823 0.13873 Eigenvalues --- 0.14006 0.14298 0.14638 0.15367 0.15462 Eigenvalues --- 0.15707 0.15969 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16005 0.16030 0.16064 Eigenvalues --- 0.16573 0.16792 0.16942 0.17660 0.19077 Eigenvalues --- 0.19374 0.19692 0.19762 0.20989 0.21334 Eigenvalues --- 0.21945 0.21986 0.22043 0.22069 0.22144 Eigenvalues --- 0.23308 0.23365 0.23593 0.23669 0.24154 Eigenvalues --- 0.24531 0.24987 0.24996 0.24999 0.25000 Eigenvalues --- 0.25000 0.25001 0.25006 0.25014 0.25061 Eigenvalues --- 0.25207 0.25888 0.26292 0.27288 0.27659 Eigenvalues --- 0.28060 0.28116 0.28187 0.28464 0.33861 Eigenvalues --- 0.33986 0.34107 0.34150 0.34151 0.34193 Eigenvalues --- 0.34201 0.34219 0.34234 0.34241 0.34285 Eigenvalues --- 0.34345 0.34497 0.34510 0.34739 0.37134 Eigenvalues --- 0.37464 0.38272 0.38505 0.39506 0.39801 Eigenvalues --- 0.40469 0.40502 0.41232 0.41470 0.41552 Eigenvalues --- 0.41758 0.43204 0.44023 0.44531 0.48396 Eigenvalues --- 0.48486 0.49415 0.49564 0.50028 0.50396 Eigenvalues --- 0.50552 0.51052 0.51143 0.51378 0.51438 Eigenvalues --- 0.51593 0.51977 0.53106 0.53375 0.54581 Eigenvalues --- 0.55281 0.55618 0.55919 0.56759 0.57419 Eigenvalues --- 0.58484 0.61059 0.61164 0.61203 0.63553 Eigenvalues --- 0.65619 0.69745 0.72638 0.76928 0.80196 Eigenvalues --- 0.93337 0.93887 0.95044 0.96164 0.98451 Eigenvalues --- 0.99221 0.99746 1.008631000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.748 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.49132 -0.49132 Cosine: 0.748 > 0.500 Length: 1.337 GDIIS step was calculated using 2 of the last 6 vectors. Maximum step size ( 1.000) exceeded in Quadratic search. -- Step size scaled by 0.695 Iteration 1 RMS(Cart)= 0.24729300 RMS(Int)= 0.00674907 Iteration 2 RMS(Cart)= 0.01663534 RMS(Int)= 0.00063333 Iteration 3 RMS(Cart)= 0.00008671 RMS(Int)= 0.00063162 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00063162 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.53841 0.00001 -0.00136 -0.00009 -0.00138 2.53703 R2 2.52578 -0.00013 -0.00077 0.00053 -0.00019 2.52559 R3 2.05291 0.00118 0.00623 0.00187 0.00810 2.06101 R4 2.47416 0.00024 -0.00285 0.00022 -0.00267 2.47149 R5 2.62028 0.00040 0.00291 0.00040 0.00325 2.62353 R6 2.04046 0.00114 0.00515 0.00167 0.00682 2.04728 R7 2.85490 0.00110 0.00531 0.00148 0.00672 2.86161 R8 2.86793 0.00088 0.00323 0.00074 0.00391 2.87183 R9 2.08597 0.00028 0.00089 0.00041 0.00130 2.08727 R10 2.09189 -0.00013 0.00084 -0.00089 -0.00005 2.09184 R11 2.53095 0.00020 -0.00064 -0.00020 -0.00084 2.53011 R12 2.04638 0.00210 0.00828 0.00314 0.01143 2.05780 R13 2.64902 0.00127 0.00649 0.00237 0.00893 2.65795 R14 2.03698 0.00193 0.00750 0.00253 0.01003 2.04700 R15 2.55447 -0.00015 -0.00033 -0.00066 -0.00098 2.55349 R16 2.59798 0.00050 0.00285 0.00082 0.00373 2.60171 R17 2.04482 0.00224 0.00812 0.00323 0.01135 2.05618 R18 2.85951 -0.00014 -0.00319 -0.00093 -0.00412 2.85540 R19 2.70844 0.00359 0.01206 0.00706 0.01912 2.72756 R20 2.07441 -0.00020 -0.00000 -0.00091 -0.00091 2.07350 R21 2.07031 0.00021 -0.00067 0.00043 -0.00024 2.07007 R22 2.85755 -0.00027 -0.00308 -0.00094 -0.00403 2.85353 R23 2.70780 0.00465 0.01259 0.00855 0.02114 2.72894 R24 2.07442 0.00024 -0.00034 0.00038 0.00004 2.07447 R25 2.06922 -0.00032 -0.00025 -0.00114 -0.00139 2.06783 R26 2.66630 0.00006 0.00020 -0.00009 0.00007 2.66637 R27 2.64038 0.00028 -0.00032 0.00000 -0.00032 2.64006 R28 2.61599 0.00072 0.00429 0.00126 0.00558 2.62158 R29 2.55687 0.00055 0.00323 0.00050 0.00372 2.56060 R30 2.54241 0.00004 -0.00040 0.00078 0.00040 2.54281 R31 2.52877 -0.00042 -0.00084 0.00011 -0.00076 2.52801 R32 2.61498 0.00029 0.00399 0.00089 0.00488 2.61987 R33 2.93163 -0.00069 -0.00085 -0.00575 -0.00703 2.92459 R34 2.69083 -0.00042 -0.00142 -0.00287 -0.00352 2.68731 R35 2.07998 0.00027 0.00022 0.00073 0.00095 2.08093 R36 2.89256 0.00052 -0.00009 0.00212 0.00200 2.89456 R37 2.70311 -0.00011 0.00149 0.00045 0.00200 2.70511 R38 2.07527 0.00001 0.00007 0.00003 0.00010 2.07537 R39 2.94986 -0.00098 0.00310 -0.00269 -0.00075 2.94912 R40 2.67892 0.00088 -0.00115 0.00152 0.00037 2.67929 R41 2.07882 -0.00031 0.00021 -0.00106 -0.00085 2.07797 R42 2.92829 -0.00049 0.00138 -0.00199 -0.00064 2.92765 R43 2.65242 0.00069 -0.00280 0.00121 -0.00158 2.65083 R44 2.08470 -0.00004 0.00091 -0.00006 0.00085 2.08555 R45 2.92625 0.00098 0.00298 0.00735 0.01024 2.93649 R46 2.64825 0.00100 -0.00249 0.00172 -0.00076 2.64749 R47 2.08026 -0.00021 0.00055 -0.00060 -0.00005 2.08021 R48 2.95607 -0.00007 0.00105 -0.00022 0.00081 2.95688 R49 2.67099 0.00061 -0.00171 0.00094 -0.00077 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0.00006 -0.03581 0.11313 0.07731 1.18880 D60 2.98109 -0.00021 0.00115 -0.00226 -0.00110 2.97999 D61 -1.21621 0.00025 -0.00194 0.00502 0.00308 -1.21313 D62 0.88878 0.00019 -0.00114 0.00413 0.00297 0.89174 D63 3.13967 0.00023 0.00015 0.00954 0.00967 -3.13385 D64 -0.00052 0.00009 0.00068 0.00522 0.00589 0.00537 D65 0.02236 -0.00033 0.00609 -0.01678 -0.01066 0.01170 D66 -3.11782 -0.00046 0.00662 -0.02109 -0.01444 -3.13226 D67 -0.00610 0.00004 -0.00135 0.00022 -0.00114 -0.00723 D68 -3.12892 -0.00041 0.00492 -0.01853 -0.01360 3.14066 D69 3.11636 0.00046 -0.00603 0.02093 0.01487 3.13123 D70 -0.00646 0.00001 0.00023 0.00217 0.00241 -0.00405 D71 -3.13702 -0.00079 0.00690 -0.03167 -0.02477 3.12139 D72 0.02804 -0.00132 0.01266 -0.05710 -0.04441 -0.01637 D73 -3.13360 0.00023 0.02053 0.00896 0.02949 -3.10411 D74 -0.03254 -0.00000 0.01634 0.00024 0.01658 -0.01595 D75 0.00658 0.00036 0.02000 0.01328 0.03327 0.03985 D76 3.10765 0.00013 0.01581 0.00455 0.02036 3.12800 D77 0.00310 0.00003 -0.00105 0.00195 0.00089 0.00399 D78 -3.13713 -0.00010 -0.00053 -0.00222 -0.00275 -3.13989 D79 0.00882 -0.00027 0.00210 -0.01191 -0.00977 -0.00095 D80 3.12731 0.00028 -0.00562 0.01117 0.00557 3.13289 D81 -0.01679 0.00124 -0.01244 0.05105 0.03857 0.02178 D82 3.13976 0.00070 -0.00431 0.02384 0.01951 -3.12391 D83 -3.13926 0.00078 -0.00606 0.03195 0.02584 -3.11342 D84 0.01729 0.00024 0.00207 0.00474 0.00678 0.02407 D85 -2.51571 0.00001 -0.04129 -0.08392 -0.12514 -2.64085 D86 1.70149 0.00063 -0.03809 -0.07783 -0.11564 1.58585 D87 -0.47224 -0.00012 -0.04357 -0.08935 -0.13351 -0.60575 D88 -0.42295 -0.00047 -0.04192 -0.09543 -0.13679 -0.55974 D89 -2.48894 0.00015 -0.03873 -0.08934 -0.12729 -2.61623 D90 1.62052 -0.00060 -0.04421 -0.10086 -0.14517 1.47536 D91 1.63691 -0.00033 -0.04032 -0.09289 -0.13350 1.50341 D92 -0.42908 0.00029 -0.03713 -0.08680 -0.12400 -0.55308 D93 -2.60280 -0.00046 -0.04261 -0.09832 -0.14187 -2.74468 D94 2.83342 0.00023 0.02073 0.02919 0.04924 2.88266 D95 0.69742 0.00022 0.02119 0.03739 0.05671 0.75413 D96 -1.33785 0.00053 0.02288 0.03922 0.06182 -1.27602 D97 -2.75788 0.00035 -0.01265 0.00175 -0.01090 -2.76878 D98 1.36642 0.00038 -0.01190 0.00139 -0.01051 1.35591 D99 -0.77131 0.00022 -0.01548 -0.00016 -0.01566 -0.78697 D100 -0.67380 -0.00016 -0.01077 -0.00372 -0.01449 -0.68829 D101 -2.83269 -0.00012 -0.01002 -0.00408 -0.01410 -2.84679 D102 1.31277 -0.00029 -0.01360 -0.00563 -0.01925 1.29352 D103 1.38571 0.00000 -0.01147 -0.00299 -0.01445 1.37126 D104 -0.77318 0.00003 -0.01072 -0.00334 -0.01406 -0.78724 D105 -2.91091 -0.00013 -0.01430 -0.00489 -0.01921 -2.93012 D106 2.76036 -0.00018 0.01040 -0.01439 -0.00399 2.75636 D107 0.62760 -0.00002 0.00676 -0.01173 -0.00498 0.62263 D108 -1.41166 0.00011 0.00936 -0.00993 -0.00055 -1.41222 D109 0.02560 0.00021 0.04553 0.11269 0.15775 0.18335 D110 -2.02975 -0.00045 0.05154 0.11266 0.16414 -1.86561 D111 2.05560 0.00022 0.04888 0.12557 0.17365 2.22925 D112 2.15463 0.00073 0.04793 0.11540 0.16299 2.31762 D113 0.09928 0.00007 0.05394 0.11537 0.16938 0.26865 D114 -2.09856 0.00075 0.05128 0.12828 0.17889 -1.91968 D115 -2.02660 0.00060 0.04960 0.11757 0.16759 -1.85901 D116 2.20123 -0.00006 0.05562 0.11754 0.17397 2.37521 D117 0.00339 0.00062 0.05295 0.13045 0.18349 0.18688 D118 -1.31726 -0.00063 -0.02810 -0.05702 -0.08742 -1.40468 D119 2.95866 -0.00099 -0.02673 -0.05314 -0.07756 2.88109 D120 0.86011 -0.00044 -0.02610 -0.04986 -0.07596 0.78415 D121 0.47472 -0.00008 0.00969 0.01524 0.02484 0.49957 D122 -1.60209 -0.00036 0.01184 0.01272 0.02448 -1.57761 D123 2.54566 -0.00034 0.00579 0.01241 0.01810 2.56375 D124 2.54761 0.00035 0.00716 0.01884 0.02596 2.57358 D125 0.47080 0.00006 0.00930 0.01632 0.02560 0.49640 D126 -1.66464 0.00008 0.00325 0.01601 0.01922 -1.64542 D127 -1.53033 0.00020 0.01297 0.01648 0.02943 -1.50090 D128 2.67604 -0.00008 0.01512 0.01395 0.02907 2.70511 D129 0.54060 -0.00007 0.00907 0.01364 0.02269 0.56329 D130 2.88672 -0.00091 -0.03771 -0.07024 -0.10800 2.77873 D131 0.88286 -0.00092 -0.03456 -0.07026 -0.10476 0.77810 D132 -1.28644 -0.00080 -0.03779 -0.06792 -0.10572 -1.39216 D133 2.47095 -0.00012 -0.03401 -0.09336 -0.12722 2.34373 D134 0.37980 -0.00004 -0.03532 -0.09649 -0.13187 0.24793 D135 -1.71664 0.00017 -0.03966 -0.09399 -0.13310 -1.84974 D136 -1.68600 -0.00118 -0.03882 -0.10838 -0.14746 -1.83346 D137 2.50604 -0.00110 -0.04013 -0.11152 -0.15211 2.35393 D138 0.40959 -0.00090 -0.04447 -0.10902 -0.15334 0.25625 D139 0.44359 -0.00050 -0.03627 -0.10500 -0.14082 0.30277 D140 -1.64756 -0.00042 -0.03758 -0.10814 -0.14547 -1.79302 D141 2.53918 -0.00021 -0.04192 -0.10564 -0.14670 2.39248 D142 -0.73510 0.00110 0.05213 0.09056 0.14047 -0.59464 D143 -2.74274 0.00157 0.05604 0.09363 0.15188 -2.59085 D144 1.43777 0.00074 0.05377 0.08248 0.13626 1.57403 D145 1.96889 -0.00015 -0.01214 -0.02267 -0.03482 1.93407 D146 -0.12552 -0.00003 -0.00601 -0.02283 -0.02887 -0.15439 D147 -2.17598 -0.00015 -0.01275 -0.02498 -0.03771 -2.21369 D148 -2.29461 -0.00023 -0.01742 -0.02294 -0.04038 -2.33499 D149 1.89416 -0.00011 -0.01129 -0.02309 -0.03443 1.85973 D150 -0.15630 -0.00024 -0.01803 -0.02524 -0.04327 -0.19956 D151 -0.10451 -0.00016 -0.01364 -0.02292 -0.03659 -0.14110 D152 -2.19892 -0.00004 -0.00751 -0.02308 -0.03064 -2.22956 D153 2.03380 -0.00016 -0.01425 -0.02523 -0.03947 1.99433 D154 -3.06300 0.00002 0.00658 0.00893 0.01544 -3.04755 D155 1.25701 0.00017 0.01192 0.00992 0.02194 1.27895 D156 -0.92948 0.00017 0.01250 0.01085 0.02332 -0.90616 D157 -1.23703 0.00012 0.03181 0.01382 0.04646 -1.19057 D158 1.88638 0.00078 0.02193 0.04688 0.06962 1.95601 D159 0.82625 0.00020 0.03653 0.02340 0.05893 0.88518 D160 -2.33352 0.00086 0.02665 0.05647 0.08210 -2.25143 D161 2.93613 -0.00008 0.03759 0.01698 0.05477 2.99090 D162 -0.22365 0.00057 0.02770 0.05004 0.07794 -0.14571 D163 -0.68027 -0.00005 0.00880 0.03815 0.04866 -0.63160 D164 -2.85407 -0.00028 0.00579 0.03224 0.03893 -2.81515 D165 1.37498 -0.00016 0.00886 0.03603 0.04539 1.42037 D166 -2.35553 -0.00003 0.01104 0.01726 0.02830 -2.32723 D167 0.99370 0.00033 0.03362 0.04016 0.07376 1.06745 D168 -0.27623 0.00029 0.00740 0.01789 0.02530 -0.25092 D169 3.07300 0.00065 0.02998 0.04078 0.07076 -3.13942 D170 1.80539 0.00018 0.01344 0.01827 0.03172 1.83711 D171 -1.12856 0.00055 0.03601 0.04116 0.07718 -1.05138 D172 -0.31161 -0.00001 -0.00017 0.02169 0.02156 -0.29005 D173 -2.46305 0.00066 0.00807 0.02533 0.03343 -2.42962 D174 1.72937 0.00034 0.00326 0.02524 0.02853 1.75791 D175 0.09926 -0.00063 -0.04148 -0.02914 -0.07062 0.02863 D176 -3.04241 -0.00085 -0.03590 -0.03702 -0.07294 -3.11535 D177 -3.04975 -0.00058 -0.04014 -0.02585 -0.06597 -3.11572 D178 0.09176 -0.00080 -0.03455 -0.03373 -0.06829 0.02347 D179 3.14150 -0.00021 0.00063 -0.00707 -0.00643 3.13507 D180 0.03216 -0.00003 0.00353 -0.00084 0.00271 0.03487 D181 -0.00002 0.00001 -0.00474 0.00057 -0.00418 -0.00419 D182 -3.10936 0.00019 -0.00184 0.00680 0.00496 -3.10440 D183 -3.04183 0.00022 0.00321 -0.00030 0.00293 -3.03890 D184 0.97717 -0.00048 -0.00995 -0.00242 -0.01226 0.96490 D185 -0.81848 0.00005 0.00367 -0.00089 0.00266 -0.81583 D186 0.88410 -0.00207 -0.02057 -0.03736 -0.05791 0.82619 D187 -1.40152 -0.00197 -0.02637 -0.03399 -0.06031 -1.46184 D188 3.09480 -0.00154 -0.01362 -0.03474 -0.04843 3.04637 D189 -2.98002 -0.00084 -0.00958 -0.02367 -0.03337 -3.01338 D190 1.08452 -0.00160 -0.01951 -0.02645 -0.04602 1.03851 D191 -1.10935 -0.00137 -0.02139 -0.02457 -0.04580 -1.15515 D192 1.55015 0.00193 0.02543 0.03235 0.05773 1.60789 D193 -0.72994 0.00183 0.01739 0.03577 0.05316 -0.67678 D194 -2.99059 0.00131 0.01013 0.03201 0.04219 -2.94840 D195 -1.49166 -0.00092 -0.01259 -0.01457 -0.02704 -1.51871 D196 0.72152 -0.00066 -0.00921 -0.01291 -0.02213 0.69939 D197 2.95342 -0.00045 -0.00033 -0.01292 -0.01337 2.94006 D198 2.92789 -0.00076 -0.01135 -0.01318 -0.02436 2.90353 D199 -1.19414 -0.00074 -0.00728 -0.01404 -0.02133 -1.21547 D200 1.02841 -0.00090 -0.00503 -0.01326 -0.01846 1.00995 Item Value Threshold Converged? Maximum Force 0.013406 0.002500 NO RMS Force 0.001457 0.001667 YES Maximum Displacement 1.165196 0.010000 NO RMS Displacement 0.249253 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H29N7O14P2)] Deg. of freedom 213 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 8.948962 3.374169 -1.131108 2 6 0 7.433083 0.073105 1.265928 3 6 0 -8.714255 1.150972 -2.717314 4 6 0 -7.381454 0.435577 -2.787734 5 6 0 -6.544039 0.314052 -1.750164 6 6 0 -7.967600 1.628263 -0.370645 7 6 0 2.993658 -1.544889 -0.232161 8 6 0 -3.671514 -1.976713 1.026935 9 6 0 8.720264 1.731640 0.950568 10 6 0 9.650332 2.792093 0.986337 11 6 0 7.971966 1.620097 -0.223901 12 6 0 4.173069 -1.066752 -1.046733 13 6 0 -4.390141 -0.714320 1.439371 14 6 0 5.172637 -2.190493 -1.411734 15 6 0 -5.706669 -0.958154 2.183355 16 6 0 6.526308 -1.422273 -1.525335 17 6 0 -6.444398 0.387721 1.972324 18 6 0 6.195104 -0.017623 -0.949193 19 6 0 -5.857990 0.878924 0.607342 20 6 0 -8.874967 1.806835 -1.355870 21 6 0 -10.025511 2.686069 -1.010214 22 7 0 10.449498 3.014868 2.057671 23 7 0 -10.966491 2.844146 -1.999629 24 7 0 9.749585 3.607970 -0.079086 25 7 0 8.039718 2.409615 -1.301718 26 7 0 8.378906 0.747518 1.866821 27 7 0 7.148703 0.524196 -0.015887 28 7 0 -6.836552 0.851453 -0.483692 29 8 0 4.917910 -2.843749 -2.644041 30 8 0 -5.431740 -1.315954 3.511560 31 8 0 6.968501 -1.270208 -2.845984 32 8 0 -6.105717 1.236963 3.049683 33 8 0 -0.075885 0.673580 0.523382 34 8 0 -1.511574 -3.183386 -1.399468 35 8 0 -10.150965 3.243574 0.081292 36 8 0 0.870116 -1.034187 2.221957 37 8 0 -1.197488 -3.846211 1.114722 38 8 0 4.944757 -0.152070 -0.278539 39 8 0 -4.788195 0.014396 0.273321 40 8 0 2.054151 -0.459192 -0.084239 41 8 0 -2.390365 -1.609306 0.470989 42 8 0 -0.014304 -1.798124 -0.139853 43 15 0 0.733609 -0.676336 0.804943 44 15 0 -1.295644 -2.742143 0.143047 45 1 0 9.073935 4.061374 -1.968736 46 1 0 6.889020 -0.761730 1.691073 47 1 0 -8.781866 1.903810 -3.522709 48 1 0 -9.540233 0.442872 -2.921530 49 1 0 -7.089123 -0.013814 -3.735567 50 1 0 -5.595354 -0.205728 -1.806813 51 1 0 -8.129421 2.139976 0.575869 52 1 0 2.498042 -2.375752 -0.749836 53 1 0 3.325135 -1.879678 0.756786 54 1 0 -4.261811 -2.509762 0.270306 55 1 0 -3.524160 -2.618126 1.901150 56 1 0 3.821521 -0.600257 -1.980219 57 1 0 -3.732679 -0.105524 2.074380 58 1 0 5.233105 -2.923314 -0.594136 59 1 0 -6.279718 -1.739646 1.655272 60 1 0 7.283991 -1.916414 -0.898038 61 1 0 -7.529921 0.244390 1.897643 62 1 0 6.137628 0.687772 -1.787353 63 1 0 -5.471839 1.902720 0.743397 64 1 0 11.076012 3.807348 2.047262 65 1 0 10.385173 2.423338 2.873621 66 1 0 -11.764648 3.431083 -1.795250 67 1 0 -10.918830 2.381907 -2.895658 68 1 0 4.219649 -3.502581 -2.514453 69 1 0 -6.217049 -1.151803 4.054989 70 1 0 6.698703 -2.062381 -3.338871 71 1 0 -6.627355 2.051341 2.975160 72 1 0 -0.230968 0.841296 -0.423352 73 1 0 -2.214656 -3.852704 -1.474191 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1232340 0.0177450 0.0172177 726 basis functions, 1396 primitive gaussians, 726 cartesian basis functions 173 alpha electrons 173 beta electrons nuclear repulsion energy 5691.1194862979 Hartrees. NAtoms= 73 NActive= 73 NUniq= 73 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 1.94D+04 ExpMxC= 2.91D+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) = -2936.87546126 A.U. after 15 cycles Convg = 0.9940D-08 -V/T = 2.0078 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002775680 RMS 0.000678596 Step number 7 out of a maximum of 421 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.23D-01 RLast= 1.00D+00 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00198 0.00233 0.00263 0.00387 0.00901 Eigenvalues --- 0.01002 0.01020 0.01249 0.01278 0.01317 Eigenvalues --- 0.01343 0.01366 0.01401 0.01838 0.01857 Eigenvalues --- 0.01975 0.02097 0.02112 0.02181 0.02231 Eigenvalues --- 0.02243 0.02281 0.02320 0.02325 0.02360 Eigenvalues --- 0.02386 0.02398 0.02484 0.02563 0.02601 Eigenvalues --- 0.02608 0.02719 0.02837 0.02894 0.02913 Eigenvalues --- 0.03061 0.03068 0.03213 0.03218 0.03484 Eigenvalues --- 0.03749 0.03786 0.04219 0.04231 0.04666 Eigenvalues --- 0.04942 0.05007 0.05088 0.05100 0.05142 Eigenvalues --- 0.05310 0.05337 0.05339 0.05354 0.05420 Eigenvalues --- 0.05428 0.05438 0.05460 0.05496 0.05510 Eigenvalues --- 0.05649 0.05747 0.05786 0.05845 0.05909 Eigenvalues --- 0.06062 0.06141 0.06228 0.06648 0.07139 Eigenvalues --- 0.07885 0.07965 0.08304 0.08467 0.09837 Eigenvalues --- 0.09904 0.10131 0.11084 0.11552 0.11628 Eigenvalues --- 0.13038 0.13073 0.13386 0.13801 0.13850 Eigenvalues --- 0.13897 0.14275 0.14567 0.15341 0.15407 Eigenvalues --- 0.15755 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16004 0.16008 0.16034 0.16073 Eigenvalues --- 0.16722 0.16771 0.16974 0.17815 0.19081 Eigenvalues --- 0.19457 0.19613 0.19699 0.20923 0.21298 Eigenvalues --- 0.21922 0.21991 0.22063 0.22099 0.22141 Eigenvalues --- 0.23227 0.23355 0.23590 0.23776 0.24049 Eigenvalues --- 0.24450 0.24999 0.25000 0.25000 0.25000 Eigenvalues --- 0.25001 0.25006 0.25007 0.25023 0.25062 Eigenvalues --- 0.25172 0.25851 0.26245 0.27282 0.27660 Eigenvalues --- 0.28027 0.28089 0.28149 0.28470 0.33859 Eigenvalues --- 0.33988 0.34107 0.34150 0.34151 0.34196 Eigenvalues --- 0.34202 0.34219 0.34234 0.34244 0.34283 Eigenvalues --- 0.34345 0.34496 0.34510 0.34730 0.37135 Eigenvalues --- 0.37488 0.38200 0.38539 0.39507 0.39802 Eigenvalues --- 0.40469 0.40508 0.41235 0.41471 0.41549 Eigenvalues --- 0.41772 0.43208 0.44026 0.44575 0.48397 Eigenvalues --- 0.48503 0.49423 0.49615 0.50402 0.50534 Eigenvalues --- 0.50820 0.51123 0.51141 0.51403 0.51547 Eigenvalues --- 0.51660 0.51995 0.53126 0.53405 0.55202 Eigenvalues --- 0.55451 0.55842 0.56225 0.56782 0.57422 Eigenvalues --- 0.58601 0.61060 0.61168 0.61203 0.63857 Eigenvalues --- 0.65903 0.72532 0.74756 0.76925 0.80803 Eigenvalues --- 0.93370 0.93887 0.95221 0.96344 0.98467 Eigenvalues --- 0.99222 0.99746 1.014021000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.654 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.27056 -0.27056 Cosine: 0.654 > 0.500 Length: 1.530 GDIIS step was calculated using 2 of the last 7 vectors. Iteration 1 RMS(Cart)= 0.20248443 RMS(Int)= 0.00504227 Iteration 2 RMS(Cart)= 0.01265671 RMS(Int)= 0.00071114 Iteration 3 RMS(Cart)= 0.00004954 RMS(Int)= 0.00071059 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00071059 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.53703 0.00029 -0.00037 -0.00011 -0.00042 2.53661 R2 2.52559 0.00048 -0.00005 0.00001 0.00002 2.52561 R3 2.06101 -0.00158 0.00219 -0.00029 0.00190 2.06291 R4 2.47149 0.00121 -0.00072 0.00101 0.00024 2.47173 R5 2.62353 -0.00137 0.00088 -0.00107 -0.00021 2.62331 R6 2.04728 -0.00128 0.00185 0.00003 0.00187 2.04915 R7 2.86161 -0.00106 0.00182 0.00052 0.00230 2.86392 R8 2.87183 -0.00081 0.00106 0.00017 0.00120 2.87304 R9 2.08727 -0.00014 0.00035 0.00023 0.00058 2.08785 R10 2.09184 -0.00048 -0.00001 -0.00097 -0.00098 2.09086 R11 2.53011 0.00008 -0.00023 0.00013 -0.00010 2.53001 R12 2.05780 -0.00193 0.00309 0.00058 0.00367 2.06148 R13 2.65795 -0.00167 0.00242 0.00025 0.00270 2.66065 R14 2.04700 -0.00198 0.00271 0.00021 0.00292 2.04992 R15 2.55349 -0.00030 -0.00026 -0.00099 -0.00124 2.55225 R16 2.60171 -0.00073 0.00101 0.00045 0.00149 2.60320 R17 2.05618 -0.00185 0.00307 0.00080 0.00387 2.06005 R18 2.85540 0.00039 -0.00111 0.00015 -0.00096 2.85443 R19 2.72756 -0.00051 0.00517 0.00509 0.01027 2.73782 R20 2.07350 -0.00005 -0.00025 -0.00013 -0.00037 2.07313 R21 2.07007 -0.00016 -0.00007 -0.00054 -0.00061 2.06946 R22 2.85353 0.00036 -0.00109 -0.00052 -0.00161 2.85192 R23 2.72894 0.00003 0.00572 0.00696 0.01268 2.74163 R24 2.07447 -0.00029 0.00001 -0.00083 -0.00082 2.07365 R25 2.06783 -0.00006 -0.00038 -0.00038 -0.00075 2.06707 R26 2.66637 -0.00000 0.00002 0.00013 0.00010 2.66646 R27 2.64006 -0.00001 -0.00009 -0.00005 -0.00016 2.63990 R28 2.62158 -0.00123 0.00151 -0.00004 0.00147 2.62304 R29 2.56060 -0.00156 0.00101 -0.00058 0.00042 2.56102 R30 2.54281 0.00034 0.00011 -0.00002 0.00011 2.54292 R31 2.52801 0.00023 -0.00020 -0.00071 -0.00094 2.52708 R32 2.61987 -0.00114 0.00132 -0.00046 0.00089 2.62076 R33 2.92459 -0.00092 -0.00190 -0.00873 -0.01061 2.91398 R34 2.68731 0.00019 -0.00095 -0.00107 -0.00091 2.68640 R35 2.08093 -0.00012 0.00026 -0.00010 0.00016 2.08109 R36 2.89456 0.00032 0.00054 0.00148 0.00204 2.89660 R37 2.70511 0.00021 0.00054 0.00205 0.00263 2.70775 R38 2.07537 -0.00025 0.00003 -0.00082 -0.00080 2.07457 R39 2.94912 -0.00117 -0.00020 -0.00702 -0.00849 2.94063 R40 2.67929 0.00053 0.00010 0.00151 0.00161 2.68090 R41 2.07797 -0.00053 -0.00023 -0.00177 -0.00200 2.07597 R42 2.92765 -0.00082 -0.00017 -0.00439 -0.00457 2.92307 R43 2.65083 0.00083 -0.00043 0.00150 0.00107 2.65190 R44 2.08555 -0.00023 0.00023 -0.00042 -0.00019 2.08536 R45 2.93649 0.00087 0.00277 0.00829 0.01045 2.94694 R46 2.64749 0.00212 -0.00021 0.00553 0.00532 2.65281 R47 2.08021 -0.00047 -0.00001 -0.00149 -0.00150 2.07871 R48 2.95688 0.00000 0.00022 -0.00107 -0.00090 2.95598 R49 2.67022 0.00090 -0.00021 0.00219 0.00198 2.67220 R50 2.07395 -0.00006 0.00014 0.00021 0.00035 2.07430 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-0.00329 -0.00404 3.13926 D79 -0.00095 0.00022 -0.00264 0.01136 0.00871 0.00776 D80 3.13289 0.00019 0.00151 0.01228 0.01378 -3.13652 D81 0.02178 -0.00068 0.01043 -0.02827 -0.01784 0.00393 D82 -3.12391 -0.00036 0.00528 -0.01094 -0.00568 -3.12960 D83 -3.11342 -0.00065 0.00699 -0.02902 -0.02202 -3.13544 D84 0.02407 -0.00033 0.00183 -0.01168 -0.00986 0.01421 D85 -2.64085 -0.00031 -0.03386 -0.08707 -0.12080 -2.76165 D86 1.58585 -0.00025 -0.03129 -0.07948 -0.11045 1.47539 D87 -0.60575 -0.00025 -0.03612 -0.09094 -0.12768 -0.73343 D88 -0.55974 -0.00009 -0.03701 -0.09049 -0.12680 -0.68654 D89 -2.61623 -0.00003 -0.03444 -0.08290 -0.11645 -2.73268 D90 1.47536 -0.00002 -0.03928 -0.09436 -0.13368 1.34168 D91 1.50341 -0.00029 -0.03612 -0.09387 -0.13024 1.37317 D92 -0.55308 -0.00023 -0.03355 -0.08627 -0.11990 -0.67297 D93 -2.74468 -0.00023 -0.03839 -0.09773 -0.13712 -2.88180 D94 2.88266 0.00002 0.01332 0.01334 0.02565 2.90830 D95 0.75413 -0.00027 0.01534 0.01506 0.02795 0.78208 D96 -1.27602 -0.00010 0.01673 0.01896 0.03505 -1.24098 D97 -2.76878 -0.00019 -0.00295 -0.00127 -0.00421 -2.77298 D98 1.35591 -0.00018 -0.00284 -0.00154 -0.00438 1.35152 D99 -0.78697 -0.00009 -0.00424 -0.00152 -0.00577 -0.79274 D100 -0.68829 0.00023 -0.00392 0.00282 -0.00108 -0.68937 D101 -2.84679 0.00024 -0.00381 0.00254 -0.00126 -2.84804 D102 1.29352 0.00033 -0.00521 0.00256 -0.00264 1.29088 D103 1.37126 -0.00006 -0.00391 0.00111 -0.00279 1.36847 D104 -0.78724 -0.00005 -0.00380 0.00084 -0.00297 -0.79021 D105 -2.93012 0.00004 -0.00520 0.00086 -0.00436 -2.93447 D106 2.75636 -0.00040 -0.00108 -0.01744 -0.01853 2.73783 D107 0.62263 -0.00018 -0.00135 -0.01863 -0.02002 0.60261 D108 -1.41222 -0.00028 -0.00015 -0.01865 -0.01881 -1.43102 D109 0.18335 0.00012 0.04268 0.12425 0.16651 0.34986 D110 -1.86561 -0.00044 0.04441 0.12817 0.17248 -1.69313 D111 2.22925 0.00038 0.04698 0.14028 0.18645 2.41569 D112 2.31762 -0.00004 0.04410 0.11936 0.16318 2.48080 D113 0.26865 -0.00060 0.04583 0.12329 0.16915 0.43780 D114 -1.91968 0.00022 0.04840 0.13540 0.18312 -1.73656 D115 -1.85901 0.00030 0.04534 0.13180 0.17766 -1.68135 D116 2.37521 -0.00025 0.04707 0.13573 0.18363 2.55884 D117 0.18688 0.00057 0.04964 0.14784 0.19760 0.38448 D118 -1.40468 0.00005 -0.02365 -0.07076 -0.09684 -1.50152 D119 2.88109 -0.00103 -0.02099 -0.06316 -0.08168 2.79941 D120 0.78415 -0.00069 -0.02055 -0.06820 -0.08879 0.69536 D121 0.49957 0.00006 0.00672 0.01253 0.01920 0.51877 D122 -1.57761 -0.00008 0.00662 0.01172 0.01832 -1.55929 D123 2.56375 0.00021 0.00490 0.01337 0.01821 2.58197 D124 2.57358 0.00024 0.00702 0.01543 0.02244 2.59602 D125 0.49640 0.00010 0.00693 0.01463 0.02156 0.51796 D126 -1.64542 0.00040 0.00520 0.01628 0.02145 -1.62397 D127 -1.50090 -0.00009 0.00796 0.01165 0.01960 -1.48130 D128 2.70511 -0.00023 0.00787 0.01084 0.01872 2.72383 D129 0.56329 0.00007 0.00614 0.01249 0.01862 0.58190 D130 2.77873 -0.00096 -0.02922 -0.10594 -0.13519 2.64354 D131 0.77810 -0.00096 -0.02834 -0.10651 -0.13482 0.64328 D132 -1.39216 -0.00079 -0.02860 -0.10367 -0.13228 -1.52444 D133 2.34373 0.00033 -0.03442 -0.12044 -0.15455 2.18918 D134 0.24793 -0.00008 -0.03568 -0.12059 -0.15589 0.09204 D135 -1.84974 0.00058 -0.03601 -0.11877 -0.15394 -2.00369 D136 -1.83346 -0.00100 -0.03990 -0.14530 -0.18562 -2.01908 D137 2.35393 -0.00141 -0.04115 -0.14545 -0.18697 2.16696 D138 0.25625 -0.00075 -0.04149 -0.14363 -0.18501 0.07124 D139 0.30277 -0.00058 -0.03810 -0.14250 -0.18007 0.12270 D140 -1.79302 -0.00100 -0.03936 -0.14265 -0.18141 -1.97444 D141 2.39248 -0.00033 -0.03969 -0.14083 -0.17946 2.21302 D142 -0.59464 0.00015 0.03800 0.05332 0.08847 -0.50617 D143 -2.59085 0.00082 0.04109 0.06568 0.10945 -2.48140 D144 1.57403 0.00007 0.03687 0.05342 0.09047 1.66451 D145 1.93407 0.00035 -0.00942 -0.02307 -0.03251 1.90156 D146 -0.15439 -0.00015 -0.00781 -0.02379 -0.03163 -0.18603 D147 -2.21369 -0.00005 -0.01020 -0.02819 -0.03838 -2.25207 D148 -2.33499 0.00041 -0.01093 -0.02440 -0.03534 -2.37033 D149 1.85973 -0.00009 -0.00932 -0.02511 -0.03447 1.82526 D150 -0.19956 0.00001 -0.01171 -0.02951 -0.04122 -0.24078 D151 -0.14110 0.00016 -0.00990 -0.02648 -0.03637 -0.17747 D152 -2.22956 -0.00034 -0.00829 -0.02719 -0.03549 -2.26505 D153 1.99433 -0.00024 -0.01068 -0.03159 -0.04225 1.95208 D154 -3.04755 0.00033 0.00418 0.00749 0.01159 -3.03597 D155 1.27895 -0.00026 0.00594 0.00717 0.01319 1.29214 D156 -0.90616 0.00003 0.00631 0.00870 0.01500 -0.89115 D157 -1.19057 0.00064 0.01257 0.04990 0.06371 -1.12686 D158 1.95601 0.00025 0.01884 0.02883 0.04892 2.00493 D159 0.88518 0.00040 0.01594 0.05553 0.06999 0.95517 D160 -2.25143 0.00001 0.02221 0.03446 0.05520 -2.19623 D161 2.99090 0.00035 0.01482 0.05068 0.06572 3.05662 D162 -0.14571 -0.00004 0.02109 0.02961 0.05092 -0.09478 D163 -0.63160 0.00004 0.01317 0.06687 0.08165 -0.54995 D164 -2.81515 0.00057 0.01053 0.06700 0.07841 -2.73674 D165 1.42037 -0.00001 0.01228 0.06733 0.07990 1.50027 D166 -2.32723 0.00023 0.00766 0.01660 0.02435 -2.30288 D167 1.06745 0.00037 0.01996 0.03593 0.05593 1.12339 D168 -0.25092 -0.00006 0.00685 0.01525 0.02206 -0.22887 D169 -3.13942 0.00007 0.01915 0.03458 0.05364 -3.08578 D170 1.83711 0.00013 0.00858 0.01917 0.02777 1.86488 D171 -1.05138 0.00027 0.02088 0.03850 0.05935 -0.99203 D172 -0.29005 0.00012 0.00583 0.02649 0.03234 -0.25771 D173 -2.42962 0.00028 0.00904 0.03157 0.04062 -2.38900 D174 1.75791 0.00033 0.00772 0.03080 0.03849 1.79640 D175 0.02863 -0.00022 -0.01911 -0.02934 -0.04845 -0.01982 D176 -3.11535 -0.00012 -0.01973 -0.02530 -0.04504 3.12279 D177 -3.11572 -0.00015 -0.01785 -0.02395 -0.04179 3.12567 D178 0.02347 -0.00005 -0.01848 -0.01992 -0.03839 -0.01491 D179 3.13507 -0.00006 -0.00174 -0.00334 -0.00508 3.12999 D180 0.03487 0.00007 0.00073 0.00339 0.00412 0.03899 D181 -0.00419 -0.00016 -0.00113 -0.00727 -0.00840 -0.01260 D182 -3.10440 -0.00003 0.00134 -0.00054 0.00080 -3.10359 D183 -3.03890 -0.00032 0.00079 -0.00140 -0.00060 -3.03950 D184 0.96490 0.00038 -0.00332 -0.00429 -0.00760 0.95730 D185 -0.81583 -0.00026 0.00072 -0.00036 0.00034 -0.81548 D186 0.82619 -0.00166 -0.01567 -0.04951 -0.06519 0.76100 D187 -1.46184 -0.00099 -0.01632 -0.04894 -0.06525 -1.52709 D188 3.04637 -0.00251 -0.01310 -0.05109 -0.06419 2.98218 D189 -3.01338 -0.00115 -0.00903 -0.02603 -0.03507 -3.04845 D190 1.03851 -0.00106 -0.01245 -0.03209 -0.04455 0.99395 D191 -1.15515 -0.00034 -0.01239 -0.02680 -0.03917 -1.19432 D192 1.60789 0.00070 0.01562 0.04486 0.06047 1.66836 D193 -0.67678 0.00171 0.01438 0.04646 0.06084 -0.61594 D194 -2.94840 0.00207 0.01141 0.04411 0.05553 -2.89288 D195 -1.51871 -0.00045 -0.00732 -0.02305 -0.03035 -1.54906 D196 0.69939 -0.00028 -0.00599 -0.01871 -0.02470 0.67469 D197 2.94006 -0.00150 -0.00362 -0.02319 -0.02681 2.91325 D198 2.90353 -0.00007 -0.00659 -0.01874 -0.02531 2.87822 D199 -1.21547 -0.00100 -0.00577 -0.02272 -0.02850 -1.24397 D200 1.00995 -0.00099 -0.00499 -0.02091 -0.02591 0.98404 Item Value Threshold Converged? Maximum Force 0.002776 0.002500 NO RMS Force 0.000679 0.001667 YES Maximum Displacement 0.855377 0.010000 NO RMS Displacement 0.204770 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H29N7O14P2)] Deg. of freedom 213 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -9.097844 -3.125947 -1.552223 2 6 0 -7.597322 -0.082230 1.170626 3 6 0 9.000925 -0.365868 -2.658130 4 6 0 7.663832 0.346825 -2.625688 5 6 0 6.760478 0.196603 -1.649047 6 6 0 8.111302 -1.441325 -0.574331 7 6 0 -3.025872 1.431692 0.029865 8 6 0 3.625689 1.642319 1.346819 9 6 0 -8.888572 -1.693949 0.679749 10 6 0 -9.838402 -2.733961 0.594834 11 6 0 -8.103155 -1.494156 -0.458118 12 6 0 -4.222515 1.165896 -0.852751 13 6 0 4.357968 0.332185 1.504671 14 6 0 -5.205673 2.349552 -0.953585 15 6 0 5.623347 0.421980 2.365066 16 6 0 -6.520288 1.642184 -1.392793 17 6 0 6.406170 -0.829339 1.902410 18 6 0 -6.270992 0.158803 -0.981308 19 6 0 5.931867 -0.988366 0.420323 20 6 0 9.080257 -1.361388 -1.511790 21 6 0 10.219916 -2.309326 -1.333307 22 7 0 -10.666857 -3.041143 1.622434 23 7 0 11.198821 -2.242980 -2.298438 24 7 0 -9.924205 -3.445758 -0.543924 25 7 0 -8.155465 -2.179720 -1.605096 26 7 0 -8.545063 -0.814111 1.696894 27 7 0 -7.266053 -0.438383 -0.129569 28 7 0 6.982029 -0.652830 -0.548267 29 8 0 -4.877630 3.329031 -1.926021 30 8 0 5.268511 0.467660 3.722022 31 8 0 -6.709943 1.710350 -2.782057 32 8 0 6.009417 -1.908716 2.725280 33 8 0 0.076647 -0.886106 0.163849 34 8 0 1.515374 3.287875 -0.923538 35 8 0 10.299102 -3.104607 -0.396385 36 8 0 -0.820228 0.430225 2.218831 37 8 0 1.170759 3.470652 1.674859 38 8 0 -5.023089 0.138203 -0.283700 39 8 0 4.841475 -0.107939 0.229661 40 8 0 -2.073806 0.351539 -0.130901 41 8 0 2.382417 1.385044 0.644735 42 8 0 0.002364 1.683868 0.039443 43 15 0 -0.724499 0.375263 0.754710 44 15 0 1.282992 2.563893 0.517101 45 1 0 -9.193670 -3.748674 -2.443692 46 1 0 -7.059302 0.708575 1.681518 47 1 0 9.129977 -0.875292 -3.629988 48 1 0 9.829744 0.365494 -2.609500 49 1 0 7.425298 1.028778 -3.443046 50 1 0 5.807642 0.714679 -1.628273 51 1 0 8.220482 -2.180868 0.219106 52 1 0 -2.544431 2.370441 -0.270952 53 1 0 -3.328576 1.495012 1.080404 54 1 0 4.236678 2.343535 0.764479 55 1 0 3.410144 2.066843 2.331615 56 1 0 -3.891985 0.900618 -1.869194 57 1 0 3.685293 -0.415838 1.944181 58 1 0 -5.344767 2.804284 0.036717 59 1 0 6.204331 1.309732 2.061557 60 1 0 -7.385057 2.055795 -0.853246 61 1 0 7.491328 -0.669305 1.943728 62 1 0 -6.235261 -0.442118 -1.897337 63 1 0 5.598290 -2.028151 0.268738 64 1 0 -11.297384 -3.826358 1.528615 65 1 0 -10.611111 -2.530362 2.493080 66 1 0 11.992177 -2.865196 -2.202750 67 1 0 11.187192 -1.584019 -3.064313 68 1 0 -4.267184 3.976905 -1.546280 69 1 0 5.982789 0.082359 4.251412 70 1 0 -6.275071 2.527894 -3.082614 71 1 0 6.560376 -2.677949 2.512110 72 1 0 0.196884 -0.839870 -0.804267 73 1 0 2.177667 4.000479 -0.843606 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1320450 0.0173326 0.0169136 726 basis functions, 1396 primitive gaussians, 726 cartesian basis functions 173 alpha electrons 173 beta electrons nuclear repulsion energy 5681.7428010457 Hartrees. NAtoms= 73 NActive= 73 NUniq= 73 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 1.94D+04 ExpMxC= 2.91D+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) = -2936.87737034 A.U. after 16 cycles Convg = 0.3722D-08 -V/T = 2.0079 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.006353785 RMS 0.001110931 Step number 8 out of a maximum of 421 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.13D+00 RLast= 9.89D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00147 0.00233 0.00274 0.00394 0.00854 Eigenvalues --- 0.00953 0.01033 0.01250 0.01270 0.01317 Eigenvalues --- 0.01345 0.01403 0.01447 0.01837 0.01858 Eigenvalues --- 0.01978 0.02097 0.02144 0.02183 0.02231 Eigenvalues --- 0.02263 0.02301 0.02324 0.02353 0.02376 Eigenvalues --- 0.02390 0.02430 0.02485 0.02564 0.02601 Eigenvalues --- 0.02609 0.02720 0.02845 0.02898 0.02916 Eigenvalues --- 0.03056 0.03088 0.03213 0.03220 0.03740 Eigenvalues --- 0.03786 0.04149 0.04164 0.04241 0.04375 Eigenvalues --- 0.04953 0.05015 0.05080 0.05106 0.05116 Eigenvalues --- 0.05309 0.05337 0.05347 0.05390 0.05417 Eigenvalues --- 0.05433 0.05463 0.05496 0.05510 0.05524 Eigenvalues --- 0.05654 0.05759 0.05823 0.05841 0.05906 Eigenvalues --- 0.06050 0.06146 0.06315 0.06682 0.07140 Eigenvalues --- 0.07952 0.07996 0.08252 0.08481 0.09803 Eigenvalues --- 0.09865 0.09898 0.11081 0.11557 0.11667 Eigenvalues --- 0.13025 0.13040 0.13359 0.13788 0.13822 Eigenvalues --- 0.13850 0.14346 0.14566 0.15198 0.15440 Eigenvalues --- 0.15864 0.15959 0.15992 0.15997 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16002 0.16007 0.16061 0.16159 Eigenvalues --- 0.16731 0.16804 0.17006 0.17732 0.19068 Eigenvalues --- 0.19311 0.19586 0.19733 0.20898 0.21262 Eigenvalues --- 0.21923 0.21993 0.22072 0.22090 0.22169 Eigenvalues --- 0.23156 0.23357 0.23590 0.23763 0.24056 Eigenvalues --- 0.24506 0.24957 0.24997 0.24999 0.25000 Eigenvalues --- 0.25000 0.25006 0.25011 0.25037 0.25114 Eigenvalues --- 0.25143 0.25782 0.26037 0.27257 0.27666 Eigenvalues --- 0.27960 0.28000 0.28121 0.28469 0.33857 Eigenvalues --- 0.33989 0.34107 0.34150 0.34150 0.34195 Eigenvalues --- 0.34202 0.34218 0.34229 0.34244 0.34289 Eigenvalues --- 0.34345 0.34496 0.34510 0.34717 0.37118 Eigenvalues --- 0.37496 0.38164 0.38596 0.39539 0.39799 Eigenvalues --- 0.40475 0.40509 0.41207 0.41446 0.41540 Eigenvalues --- 0.41674 0.43208 0.44022 0.44533 0.48396 Eigenvalues --- 0.48506 0.49415 0.49556 0.50404 0.50543 Eigenvalues --- 0.50903 0.51125 0.51289 0.51381 0.51476 Eigenvalues --- 0.51601 0.51981 0.53136 0.53413 0.55169 Eigenvalues --- 0.55498 0.55873 0.56581 0.56681 0.57417 Eigenvalues --- 0.58873 0.61059 0.61167 0.61203 0.63640 Eigenvalues --- 0.65596 0.72393 0.76873 0.78979 0.81136 Eigenvalues --- 0.93211 0.93891 0.95237 0.96489 0.98517 Eigenvalues --- 0.99221 0.99746 1.013851000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.894 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.09112 -0.09112 Cosine: 0.894 > 0.500 Length: 1.118 GDIIS step was calculated using 2 of the last 8 vectors. Iteration 1 RMS(Cart)= 0.13424757 RMS(Int)= 0.00358845 Iteration 2 RMS(Cart)= 0.00831217 RMS(Int)= 0.00046636 Iteration 3 RMS(Cart)= 0.00002497 RMS(Int)= 0.00046619 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00046619 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.53661 0.00036 -0.00004 0.00042 0.00042 2.53704 R2 2.52561 0.00070 0.00000 0.00035 0.00039 2.52600 R3 2.06291 -0.00223 0.00017 -0.00284 -0.00266 2.06025 R4 2.47173 0.00091 0.00002 0.00165 0.00167 2.47340 R5 2.62331 -0.00146 -0.00002 -0.00234 -0.00235 2.62096 R6 2.04915 -0.00182 0.00017 -0.00184 -0.00167 2.04749 R7 2.86392 -0.00188 0.00021 -0.00204 -0.00184 2.86208 R8 2.87304 -0.00135 0.00011 -0.00108 -0.00097 2.87206 R9 2.08785 -0.00026 0.00005 0.00001 0.00006 2.08791 R10 2.09086 -0.00042 -0.00009 -0.00119 -0.00128 2.08958 R11 2.53001 -0.00008 -0.00001 0.00026 0.00025 2.53026 R12 2.06148 -0.00321 0.00033 -0.00298 -0.00265 2.05883 R13 2.66065 -0.00270 0.00025 -0.00297 -0.00272 2.65793 R14 2.04992 -0.00305 0.00027 -0.00282 -0.00256 2.04737 R15 2.55225 0.00002 -0.00011 -0.00040 -0.00051 2.55173 R16 2.60320 -0.00067 0.00014 0.00027 0.00042 2.60362 R17 2.06005 -0.00317 0.00035 -0.00263 -0.00228 2.05777 R18 2.85443 -0.00015 -0.00009 -0.00122 -0.00131 2.85313 R19 2.73782 -0.00213 0.00094 0.00190 0.00283 2.74066 R20 2.07313 -0.00018 -0.00003 -0.00035 -0.00038 2.07275 R21 2.06946 -0.00027 -0.00006 -0.00100 -0.00106 2.06840 R22 2.85192 0.00056 -0.00015 0.00069 0.00054 2.85247 R23 2.74163 -0.00256 0.00116 0.00287 0.00402 2.74565 R24 2.07365 -0.00033 -0.00007 -0.00120 -0.00128 2.07237 R25 2.06707 -0.00004 -0.00007 -0.00026 -0.00033 2.06674 R26 2.66646 -0.00002 0.00001 0.00018 0.00015 2.66661 R27 2.63990 -0.00013 -0.00001 0.00007 0.00001 2.63991 R28 2.62304 -0.00168 0.00013 -0.00173 -0.00161 2.62143 R29 2.56102 -0.00192 0.00004 -0.00198 -0.00195 2.55908 R30 2.54292 0.00051 0.00001 0.00013 0.00015 2.54307 R31 2.52708 0.00066 -0.00009 -0.00043 -0.00052 2.52655 R32 2.62076 -0.00137 0.00008 -0.00214 -0.00205 2.61871 R33 2.91398 0.00008 -0.00097 -0.00675 -0.00720 2.90678 R34 2.68640 0.00058 -0.00008 0.00211 0.00290 2.68930 R35 2.08109 -0.00035 0.00001 -0.00096 -0.00095 2.08014 R36 2.89660 0.00020 0.00019 0.00211 0.00233 2.89893 R37 2.70775 0.00008 0.00024 0.00232 0.00256 2.71031 R38 2.07457 -0.00011 -0.00007 -0.00080 -0.00087 2.07370 R39 2.94063 -0.00090 -0.00077 -0.01128 -0.01269 2.92794 R40 2.68090 -0.00020 0.00015 0.00084 0.00099 2.68189 R41 2.07597 -0.00002 -0.00018 -0.00097 -0.00115 2.07482 R42 2.92307 -0.00074 -0.00042 -0.00632 -0.00671 2.91636 R43 2.65190 0.00062 0.00010 0.00241 0.00251 2.65441 R44 2.08536 -0.00019 -0.00002 -0.00068 -0.00070 2.08466 R45 2.94694 0.00021 0.00095 0.00607 0.00617 2.95310 R46 2.65281 0.00260 0.00048 0.01030 0.01078 2.66359 R47 2.07871 -0.00054 -0.00014 -0.00252 -0.00266 2.07605 R48 2.95598 -0.00004 -0.00008 -0.00242 -0.00253 2.95345 R49 2.67220 0.00086 0.00018 0.00375 0.00393 2.67612 R50 2.07430 -0.00025 0.00003 -0.00023 -0.00020 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D78 3.13926 0.00010 -0.00037 0.00228 0.00193 3.14119 D79 0.00776 -0.00040 0.00079 -0.01327 -0.01250 -0.00474 D80 -3.13652 -0.00051 0.00126 -0.01379 -0.01255 3.13411 D81 0.00393 0.00019 -0.00163 -0.00015 -0.00177 0.00217 D82 -3.12960 -0.00011 -0.00052 -0.01020 -0.01069 -3.14029 D83 -3.13544 0.00028 -0.00201 0.00029 -0.00171 -3.13715 D84 0.01421 -0.00002 -0.00090 -0.00976 -0.01064 0.00358 D85 -2.76165 0.00006 -0.01101 -0.06873 -0.07956 -2.84121 D86 1.47539 -0.00073 -0.01006 -0.06665 -0.07654 1.39886 D87 -0.73343 -0.00012 -0.01163 -0.07156 -0.08351 -0.81694 D88 -0.68654 0.00058 -0.01155 -0.06388 -0.07487 -0.76142 D89 -2.73268 -0.00021 -0.01061 -0.06180 -0.07185 -2.80453 D90 1.34168 0.00041 -0.01218 -0.06671 -0.07883 1.26285 D91 1.37317 0.00029 -0.01187 -0.06964 -0.08156 1.29161 D92 -0.67297 -0.00050 -0.01093 -0.06756 -0.07854 -0.75151 D93 -2.88180 0.00012 -0.01249 -0.07247 -0.08551 -2.96731 D94 2.90830 -0.00017 0.00234 -0.01401 -0.01241 2.89589 D95 0.78208 -0.00060 0.00255 -0.02065 -0.01971 0.76237 D96 -1.24098 -0.00066 0.00319 -0.01833 -0.01571 -1.25669 D97 -2.77298 -0.00014 -0.00038 0.00716 0.00679 -2.76619 D98 1.35152 -0.00014 -0.00040 0.00675 0.00635 1.35788 D99 -0.79274 -0.00003 -0.00053 0.00879 0.00825 -0.78449 D100 -0.68937 0.00030 -0.00010 0.01302 0.01297 -0.67640 D101 -2.84804 0.00030 -0.00011 0.01261 0.01252 -2.83552 D102 1.29088 0.00042 -0.00024 0.01466 0.01442 1.30530 D103 1.36847 -0.00004 -0.00025 0.01084 0.01059 1.37906 D104 -0.79021 -0.00004 -0.00027 0.01043 0.01014 -0.78006 D105 -2.93447 0.00007 -0.00040 0.01247 0.01204 -2.92243 D106 2.73783 -0.00054 -0.00169 -0.03134 -0.03304 2.70479 D107 0.60261 -0.00022 -0.00182 -0.03174 -0.03364 0.56897 D108 -1.43102 -0.00033 -0.00171 -0.03318 -0.03490 -1.46592 D109 0.34986 -0.00010 0.01517 0.11590 0.13095 0.48081 D110 -1.69313 0.00024 0.01572 0.12493 0.14064 -1.55249 D111 2.41569 0.00023 0.01699 0.13099 0.14754 2.56323 D112 2.48080 -0.00067 0.01487 0.10702 0.12178 2.60258 D113 0.43780 -0.00033 0.01541 0.11605 0.13147 0.56928 D114 -1.73656 -0.00034 0.01669 0.12211 0.13837 -1.59819 D115 -1.68135 -0.00010 0.01619 0.12465 0.14123 -1.54013 D116 2.55884 0.00024 0.01673 0.13368 0.15091 2.70975 D117 0.38448 0.00023 0.01801 0.13974 0.15781 0.54229 D118 -1.50152 0.00012 -0.00882 -0.07404 -0.08418 -1.58570 D119 2.79941 -0.00034 -0.00744 -0.06330 -0.06937 2.73004 D120 0.69536 -0.00063 -0.00809 -0.07692 -0.08506 0.61030 D121 0.51877 0.00001 0.00175 0.00888 0.01059 0.52936 D122 -1.55929 -0.00012 0.00167 0.00756 0.00921 -1.55008 D123 2.58197 0.00027 0.00166 0.01291 0.01454 2.59650 D124 2.59602 0.00026 0.00204 0.01437 0.01639 2.61241 D125 0.51796 0.00013 0.00196 0.01305 0.01501 0.53297 D126 -1.62397 0.00052 0.00195 0.01840 0.02034 -1.60363 D127 -1.48130 -0.00023 0.00179 0.00441 0.00619 -1.47511 D128 2.72383 -0.00036 0.00171 0.00309 0.00481 2.72864 D129 0.58190 0.00003 0.00170 0.00844 0.01013 0.59204 D130 2.64354 -0.00124 -0.01232 -0.16690 -0.17924 2.46429 D131 0.64328 -0.00123 -0.01229 -0.17005 -0.18228 0.46100 D132 -1.52444 -0.00096 -0.01205 -0.16284 -0.17491 -1.69935 D133 2.18918 0.00013 -0.01408 -0.13595 -0.14988 2.03930 D134 0.09204 -0.00016 -0.01421 -0.13177 -0.14569 -0.05365 D135 -2.00369 0.00027 -0.01403 -0.13209 -0.14555 -2.14924 D136 -2.01908 -0.00016 -0.01691 -0.15869 -0.17592 -2.19500 D137 2.16696 -0.00044 -0.01704 -0.15450 -0.17172 1.99524 D138 0.07124 -0.00001 -0.01686 -0.15482 -0.17159 -0.10035 D139 0.12270 -0.00059 -0.01641 -0.16397 -0.18006 -0.05736 D140 -1.97444 -0.00087 -0.01653 -0.15979 -0.17587 -2.15031 D141 2.21302 -0.00045 -0.01635 -0.16010 -0.17573 2.03729 D142 -0.50617 -0.00077 0.00806 -0.02221 -0.01609 -0.52226 D143 -2.48140 -0.00100 0.00997 -0.00826 0.00352 -2.47789 D144 1.66451 -0.00051 0.00824 -0.01078 -0.00240 1.66210 D145 1.90156 0.00017 -0.00296 -0.02786 -0.03082 1.87074 D146 -0.18603 -0.00015 -0.00288 -0.02761 -0.03052 -0.21654 D147 -2.25207 -0.00001 -0.00350 -0.03085 -0.03433 -2.28641 D148 -2.37033 0.00025 -0.00322 -0.02981 -0.03304 -2.40338 D149 1.82526 -0.00008 -0.00314 -0.02956 -0.03273 1.79253 D150 -0.24078 0.00007 -0.00376 -0.03280 -0.03655 -0.27733 D151 -0.17747 0.00006 -0.00331 -0.03242 -0.03572 -0.21319 D152 -2.26505 -0.00026 -0.00323 -0.03217 -0.03541 -2.30047 D153 1.95208 -0.00012 -0.00385 -0.03541 -0.03923 1.91285 D154 -3.03597 0.00036 0.00106 0.00852 0.00951 -3.02646 D155 1.29214 -0.00023 0.00120 0.00706 0.00833 1.30048 D156 -0.89115 -0.00010 0.00137 0.00688 0.00825 -0.88290 D157 -1.12686 0.00020 0.00581 0.03358 0.04048 -1.08638 D158 2.00493 0.00056 0.00446 0.04579 0.05134 2.05627 D159 0.95517 -0.00027 0.00638 0.03300 0.03814 0.99331 D160 -2.19623 0.00009 0.00503 0.04521 0.04901 -2.14723 D161 3.05662 -0.00025 0.00599 0.02860 0.03473 3.09134 D162 -0.09478 0.00011 0.00464 0.04081 0.04559 -0.04919 D163 -0.54995 0.00042 0.00744 0.09732 0.10540 -0.44456 D164 -2.73674 0.00087 0.00714 0.10132 0.10880 -2.62794 D165 1.50027 0.00057 0.00728 0.10266 0.10980 1.61007 D166 -2.30288 0.00036 0.00222 0.02483 0.02714 -2.27575 D167 1.12339 0.00032 0.00510 0.03903 0.04418 1.16757 D168 -0.22887 0.00016 0.00201 0.02397 0.02592 -0.20295 D169 -3.08578 0.00012 0.00489 0.03816 0.04297 -3.04281 D170 1.86488 -0.00007 0.00253 0.02278 0.02533 1.89021 D171 -0.99203 -0.00011 0.00541 0.03698 0.04238 -0.94965 D172 -0.25771 0.00016 0.00295 0.03682 0.03980 -0.21791 D173 -2.38900 -0.00023 0.00370 0.03913 0.04284 -2.34616 D174 1.79640 0.00034 0.00351 0.04304 0.04653 1.84292 D175 -0.01982 0.00011 -0.00442 -0.02030 -0.02471 -0.04453 D176 3.12279 0.00019 -0.00410 -0.01478 -0.01889 3.10390 D177 3.12567 0.00012 -0.00381 -0.01599 -0.01979 3.10588 D178 -0.01491 0.00020 -0.00350 -0.01047 -0.01397 -0.02888 D179 3.12999 -0.00005 -0.00046 -0.00392 -0.00438 3.12561 D180 0.03899 0.00003 0.00038 0.00327 0.00364 0.04263 D181 -0.01260 -0.00013 -0.00077 -0.00931 -0.01008 -0.02267 D182 -3.10359 -0.00005 0.00007 -0.00213 -0.00205 -3.10565 D183 -3.03950 -0.00044 -0.00005 -0.00287 -0.00293 -3.04242 D184 0.95730 0.00095 -0.00069 -0.00116 -0.00186 0.95545 D185 -0.81548 -0.00065 0.00003 -0.00347 -0.00344 -0.81892 D186 0.76100 -0.00153 -0.00594 -0.06618 -0.07212 0.68888 D187 -1.52709 -0.00073 -0.00595 -0.06362 -0.06957 -1.59666 D188 2.98218 -0.00242 -0.00585 -0.06930 -0.07515 2.90703 D189 -3.04845 -0.00132 -0.00320 -0.03682 -0.04002 -3.08847 D190 0.99395 -0.00043 -0.00406 -0.03837 -0.04243 0.95152 D191 -1.19432 -0.00062 -0.00357 -0.03761 -0.04118 -1.23550 D192 1.66836 0.00014 0.00551 0.05437 0.05987 1.72823 D193 -0.61594 0.00144 0.00554 0.05887 0.06442 -0.55152 D194 -2.89288 0.00214 0.00506 0.05891 0.06398 -2.82890 D195 -1.54906 -0.00025 -0.00277 -0.02980 -0.03257 -1.58162 D196 0.67469 -0.00064 -0.00225 -0.02901 -0.03126 0.64343 D197 2.91325 -0.00129 -0.00244 -0.03180 -0.03424 2.87901 D198 2.87822 -0.00027 -0.00231 -0.02917 -0.03147 2.84676 D199 -1.24397 -0.00102 -0.00260 -0.03403 -0.03663 -1.28060 D200 0.98404 -0.00102 -0.00236 -0.03308 -0.03544 0.94860 Item Value Threshold Converged? Maximum Force 0.006354 0.002500 NO RMS Force 0.001111 0.001667 YES Maximum Displacement 0.575533 0.010000 NO RMS Displacement 0.132622 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H29N7O14P2)] Deg. of freedom 213 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -9.094086 -2.950290 -1.860288 2 6 0 -7.549993 -0.212971 1.148073 3 6 0 9.085204 0.105379 -2.491099 4 6 0 7.748841 0.807657 -2.369464 5 6 0 6.814149 0.480148 -1.468417 6 6 0 8.128562 -1.339656 -0.681087 7 6 0 -3.044754 1.420767 0.176758 8 6 0 3.564633 1.381741 1.533821 9 6 0 -8.832496 -1.781543 0.516007 10 6 0 -9.767729 -2.823737 0.341624 11 6 0 -8.094290 -1.430063 -0.616720 12 6 0 -4.263564 1.323443 -0.708994 13 6 0 4.282654 0.054115 1.515844 14 6 0 -5.293884 2.447639 -0.507278 15 6 0 5.514233 0.000812 2.428902 16 6 0 -6.547757 1.832847 -1.178445 17 6 0 6.314243 -1.163701 1.807946 18 6 0 -6.302677 0.299364 -1.003974 19 6 0 5.913468 -1.078216 0.299727 20 6 0 9.127430 -1.091309 -1.555129 21 6 0 10.263718 -2.058428 -1.525329 22 7 0 -10.556458 -3.263385 1.350825 23 7 0 11.258721 -1.829204 -2.445674 24 7 0 -9.882684 -3.397669 -0.870145 25 7 0 -8.180720 -1.974645 -1.834717 26 7 0 -8.476250 -1.011912 1.613771 27 7 0 -7.262228 -0.405289 -0.194998 28 7 0 7.000368 -0.561216 -0.541505 29 8 0 -4.982842 3.671170 -1.155609 30 8 0 5.113208 -0.164890 3.764857 31 8 0 -6.581791 2.148498 -2.551735 32 8 0 5.873995 -2.357333 2.429950 33 8 0 0.060599 -0.873172 -0.206453 34 8 0 1.577009 3.380749 -0.618897 35 8 0 10.322638 -3.007966 -0.743423 36 8 0 -0.762680 0.101398 2.062625 37 8 0 1.165011 3.222134 1.969995 38 8 0 -5.018123 0.162420 -0.380470 39 8 0 4.809216 -0.200348 0.206260 40 8 0 -2.089769 0.406268 -0.225917 41 8 0 2.375249 1.267260 0.707214 42 8 0 0.010111 1.687586 0.085862 43 15 0 -0.711011 0.280404 0.606355 44 15 0 1.294920 2.471945 0.706614 45 1 0 -9.234951 -3.441940 -2.823123 46 1 0 -7.009991 0.521888 1.733150 47 1 0 9.244932 -0.207921 -3.538514 48 1 0 9.911933 0.807299 -2.275400 49 1 0 7.537815 1.630689 -3.051421 50 1 0 5.861517 0.989359 -1.384790 51 1 0 8.211818 -2.212375 -0.035187 52 1 0 -2.581061 2.407818 0.059282 53 1 0 -3.317544 1.261533 1.224744 54 1 0 4.216542 2.164418 1.127521 55 1 0 3.274973 1.634139 2.557790 56 1 0 -3.957173 1.314427 -1.766216 57 1 0 3.588553 -0.742568 1.812000 58 1 0 -5.477679 2.590117 0.565757 59 1 0 6.107763 0.921074 2.295526 60 1 0 -7.479467 2.144090 -0.686548 61 1 0 7.396713 -1.027496 1.927783 62 1 0 -6.321612 -0.162911 -1.996503 63 1 0 5.619296 -2.081788 -0.047781 64 1 0 -11.175675 -4.044496 1.186454 65 1 0 -10.467346 -2.869077 2.276170 66 1 0 12.051395 -2.457583 -2.443871 67 1 0 11.260849 -1.045757 -3.081969 68 1 0 -4.473136 4.245115 -0.567187 69 1 0 5.730107 -0.768274 4.205969 70 1 0 -6.135372 3.010729 -2.645550 71 1 0 6.437336 -3.087461 2.129149 72 1 0 0.148349 -0.671893 -1.157540 73 1 0 2.197161 4.102674 -0.406075 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1342400 0.0174350 0.0169461 726 basis functions, 1396 primitive gaussians, 726 cartesian basis functions 173 alpha electrons 173 beta electrons nuclear repulsion energy 5689.8304050724 Hartrees. NAtoms= 73 NActive= 73 NUniq= 73 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 1.94D+04 ExpMxC= 2.91D+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) = -2936.87936075 A.U. after 14 cycles Convg = 0.8528D-08 -V/T = 2.0079 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.008530474 RMS 0.001145373 Step number 9 out of a maximum of 421 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.43D+00 RLast= 8.72D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00115 0.00233 0.00272 0.00399 0.00734 Eigenvalues --- 0.00916 0.01013 0.01249 0.01269 0.01315 Eigenvalues --- 0.01344 0.01379 0.01406 0.01840 0.01859 Eigenvalues --- 0.01981 0.02097 0.02162 0.02182 0.02230 Eigenvalues --- 0.02269 0.02316 0.02324 0.02360 0.02385 Eigenvalues --- 0.02410 0.02476 0.02562 0.02596 0.02601 Eigenvalues --- 0.02658 0.02719 0.02863 0.02902 0.02923 Eigenvalues --- 0.03049 0.03097 0.03215 0.03222 0.03730 Eigenvalues --- 0.03780 0.03929 0.04120 0.04264 0.04518 Eigenvalues --- 0.04948 0.05003 0.05042 0.05097 0.05111 Eigenvalues --- 0.05316 0.05340 0.05382 0.05400 0.05434 Eigenvalues --- 0.05461 0.05490 0.05508 0.05513 0.05584 Eigenvalues --- 0.05642 0.05759 0.05807 0.05840 0.05913 Eigenvalues --- 0.06059 0.06078 0.06532 0.06698 0.07136 Eigenvalues --- 0.07923 0.08093 0.08237 0.08478 0.09766 Eigenvalues --- 0.09834 0.09920 0.11099 0.11573 0.11644 Eigenvalues --- 0.12927 0.13122 0.13385 0.13783 0.13830 Eigenvalues --- 0.13864 0.14360 0.14592 0.15116 0.15438 Eigenvalues --- 0.15739 0.15964 0.15996 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16002 0.16005 0.16051 0.16075 0.16205 Eigenvalues --- 0.16765 0.16798 0.16959 0.17549 0.18989 Eigenvalues --- 0.19128 0.19699 0.20180 0.20938 0.21249 Eigenvalues --- 0.21918 0.21972 0.22082 0.22107 0.22179 Eigenvalues --- 0.23123 0.23353 0.23597 0.23655 0.23946 Eigenvalues --- 0.24431 0.24831 0.25000 0.25000 0.25000 Eigenvalues --- 0.25006 0.25010 0.25011 0.25063 0.25102 Eigenvalues --- 0.25149 0.25876 0.26075 0.27348 0.27677 Eigenvalues --- 0.27891 0.27986 0.28147 0.28482 0.33858 Eigenvalues --- 0.33985 0.34107 0.34148 0.34157 0.34192 Eigenvalues --- 0.34202 0.34223 0.34232 0.34247 0.34305 Eigenvalues --- 0.34345 0.34501 0.34512 0.34722 0.37109 Eigenvalues --- 0.37512 0.38189 0.38724 0.39599 0.39799 Eigenvalues --- 0.40480 0.40544 0.41055 0.41390 0.41567 Eigenvalues --- 0.41599 0.43206 0.44020 0.44478 0.48395 Eigenvalues --- 0.48482 0.49282 0.49469 0.50241 0.50447 Eigenvalues --- 0.50556 0.51026 0.51155 0.51411 0.51513 Eigenvalues --- 0.51588 0.51972 0.53136 0.53407 0.54732 Eigenvalues --- 0.55411 0.55646 0.55980 0.56835 0.57405 Eigenvalues --- 0.58719 0.61059 0.61161 0.61203 0.63175 Eigenvalues --- 0.65301 0.71221 0.73783 0.76989 0.80067 Eigenvalues --- 0.92902 0.93889 0.94997 0.96192 0.98469 Eigenvalues --- 0.99220 0.99746 1.007181000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.469 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 7 Iteration 1 RMS(Cart)= 0.15519632 RMS(Int)= 0.00320446 Iteration 2 RMS(Cart)= 0.00980457 RMS(Int)= 0.00008120 Iteration 3 RMS(Cart)= 0.00002612 RMS(Int)= 0.00007999 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007999 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.53704 0.00015 0.00000 0.00109 0.00109 2.53813 R2 2.52600 0.00044 0.00000 0.00061 0.00061 2.52661 R3 2.06025 -0.00137 0.00000 -0.00642 -0.00642 2.05383 R4 2.47340 0.00015 0.00000 0.00262 0.00262 2.47602 R5 2.62096 -0.00069 0.00000 -0.00381 -0.00381 2.61715 R6 2.04749 -0.00118 0.00000 -0.00475 -0.00475 2.04273 R7 2.86208 -0.00107 0.00000 -0.00460 -0.00460 2.85748 R8 2.87206 -0.00095 0.00000 -0.00279 -0.00279 2.86928 R9 2.08791 -0.00021 0.00000 -0.00048 -0.00048 2.08743 R10 2.08958 -0.00002 0.00000 -0.00092 -0.00092 2.08866 R11 2.53026 0.00005 0.00000 0.00098 0.00098 2.53124 R12 2.05883 -0.00233 0.00000 -0.00839 -0.00839 2.05044 R13 2.65793 -0.00172 0.00000 -0.00730 -0.00730 2.65063 R14 2.04737 -0.00216 0.00000 -0.00751 -0.00751 2.03986 R15 2.55173 -0.00004 0.00000 -0.00014 -0.00014 2.55159 R16 2.60362 -0.00055 0.00000 -0.00127 -0.00127 2.60235 R17 2.05777 -0.00225 0.00000 -0.00773 -0.00773 2.05004 R18 2.85313 -0.00037 0.00000 -0.00129 -0.00129 2.85184 R19 2.74066 -0.00282 0.00000 -0.00678 -0.00678 2.73388 R20 2.07275 -0.00024 0.00000 -0.00059 -0.00059 2.07216 R21 2.06840 0.00014 0.00000 -0.00021 -0.00021 2.06819 R22 2.85247 0.00017 0.00000 0.00186 0.00186 2.85432 R23 2.74565 -0.00331 0.00000 -0.00650 -0.00650 2.73915 R24 2.07237 0.00003 0.00000 -0.00071 -0.00071 2.07166 R25 2.06674 -0.00014 0.00000 -0.00030 -0.00030 2.06644 R26 2.66661 -0.00003 0.00000 0.00016 0.00016 2.66677 R27 2.63991 -0.00018 0.00000 0.00014 0.00014 2.64005 R28 2.62143 -0.00097 0.00000 -0.00424 -0.00425 2.61718 R29 2.55908 -0.00100 0.00000 -0.00367 -0.00367 2.55541 R30 2.54307 0.00033 0.00000 0.00016 0.00016 2.54323 R31 2.52655 0.00075 0.00000 0.00034 0.00034 2.52690 R32 2.61871 -0.00051 0.00000 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0.01466 -2.75153 D98 1.35788 0.00025 0.00000 0.01455 0.01455 1.37243 D99 -0.78449 0.00014 0.00000 0.01768 0.01766 -0.76683 D100 -0.67640 0.00011 0.00000 0.01916 0.01919 -0.65722 D101 -2.83552 0.00036 0.00000 0.01908 0.01909 -2.81644 D102 1.30530 0.00025 0.00000 0.02220 0.02219 1.32749 D103 1.37906 -0.00013 0.00000 0.01571 0.01572 1.39477 D104 -0.78006 0.00013 0.00000 0.01563 0.01562 -0.76445 D105 -2.92243 0.00001 0.00000 0.01875 0.01872 -2.90371 D106 2.70479 -0.00029 0.00000 -0.03074 -0.03074 2.67405 D107 0.56897 0.00003 0.00000 -0.02823 -0.02829 0.54068 D108 -1.46592 -0.00001 0.00000 -0.03078 -0.03078 -1.49671 D109 0.48081 -0.00062 0.00000 0.01570 0.01563 0.49644 D110 -1.55249 0.00065 0.00000 0.02726 0.02725 -1.52524 D111 2.56323 -0.00004 0.00000 0.02908 0.02911 2.59234 D112 2.60258 -0.00095 0.00000 0.00750 0.00744 2.61002 D113 0.56928 0.00033 0.00000 0.01906 0.01906 0.58834 D114 -1.59819 -0.00036 0.00000 0.02089 0.02092 -1.57727 D115 -1.54013 -0.00063 0.00000 0.01890 0.01889 -1.52124 D116 2.70975 0.00064 0.00000 0.03046 0.03052 2.74027 D117 0.54229 -0.00005 0.00000 0.03228 0.03237 0.57466 D118 -1.58570 -0.00030 0.00000 -0.04356 -0.04369 -1.62940 D119 2.73004 0.00029 0.00000 -0.04537 -0.04522 2.68482 D120 0.61030 -0.00026 0.00000 -0.05676 -0.05678 0.55352 D121 0.52936 -0.00000 0.00000 -0.00273 -0.00276 0.52660 D122 -1.55008 -0.00031 0.00000 -0.00616 -0.00616 -1.55624 D123 2.59650 0.00009 0.00000 0.00455 0.00454 2.60104 D124 2.61241 0.00057 0.00000 0.00937 0.00934 2.62174 D125 0.53297 0.00026 0.00000 0.00593 0.00593 0.53890 D126 -1.60363 0.00066 0.00000 0.01665 0.01663 -1.58700 D127 -1.47511 -0.00004 0.00000 -0.00854 -0.00856 -1.48367 D128 2.72864 -0.00035 0.00000 -0.01198 -0.01196 2.71668 D129 0.59204 0.00005 0.00000 -0.00126 -0.00126 0.59077 D130 2.46429 -0.00188 0.00000 -0.20152 -0.20154 2.26276 D131 0.46100 -0.00168 0.00000 -0.20812 -0.20805 0.25295 D132 -1.69935 -0.00141 0.00000 -0.19538 -0.19544 -1.89479 D133 2.03930 0.00040 0.00000 -0.05222 -0.05221 1.98709 D134 -0.05365 0.00005 0.00000 -0.04908 -0.04910 -0.10275 D135 -2.14924 0.00007 0.00000 -0.05007 -0.05004 -2.19927 D136 -2.19500 0.00061 0.00000 -0.06467 -0.06471 -2.25970 D137 1.99524 0.00026 0.00000 -0.06153 -0.06160 1.93365 D138 -0.10035 0.00028 0.00000 -0.06252 -0.06253 -0.16288 D139 -0.05736 0.00004 0.00000 -0.07896 -0.07890 -0.13626 D140 -2.15031 -0.00031 0.00000 -0.07582 -0.07579 -2.22610 D141 2.03729 -0.00029 0.00000 -0.07681 -0.07672 1.96057 D142 -0.52226 -0.00095 0.00000 -0.09996 -0.10010 -0.62236 D143 -2.47789 -0.00197 0.00000 -0.10023 -0.10012 -2.57800 D144 1.66210 -0.00091 0.00000 -0.08833 -0.08831 1.57380 D145 1.87074 0.00062 0.00000 -0.00474 -0.00474 1.86600 D146 -0.21654 -0.00012 0.00000 -0.01364 -0.01364 -0.23018 D147 -2.28641 0.00013 0.00000 -0.01176 -0.01175 -2.29816 D148 -2.40338 0.00042 0.00000 -0.00614 -0.00614 -2.40951 D149 1.79253 -0.00033 0.00000 -0.01503 -0.01504 1.77749 D150 -0.27733 -0.00008 0.00000 -0.01316 -0.01315 -0.29049 D151 -0.21319 0.00043 0.00000 -0.00949 -0.00949 -0.22268 D152 -2.30047 -0.00032 0.00000 -0.01839 -0.01840 -2.31886 D153 1.91285 -0.00007 0.00000 -0.01651 -0.01651 1.89634 D154 -3.02646 0.00039 0.00000 0.00965 0.00961 -3.01685 D155 1.30048 -0.00018 0.00000 0.00422 0.00424 1.30472 D156 -0.88290 -0.00005 0.00000 0.00260 0.00262 -0.88029 D157 -1.08638 -0.00002 0.00000 0.00752 0.00771 -1.07867 D158 2.05627 0.00019 0.00000 0.02430 0.02448 2.08075 D159 0.99331 -0.00040 0.00000 0.00230 0.00212 0.99543 D160 -2.14723 -0.00019 0.00000 0.01908 0.01889 -2.12834 D161 3.09134 -0.00028 0.00000 -0.00240 -0.00239 3.08896 D162 -0.04919 -0.00006 0.00000 0.01438 0.01438 -0.03481 D163 -0.44456 0.00029 0.00000 0.06668 0.06670 -0.37785 D164 -2.62794 0.00107 0.00000 0.07715 0.07715 -2.55078 D165 1.61007 0.00093 0.00000 0.07949 0.07941 1.68948 D166 -2.27575 0.00006 0.00000 0.01223 0.01225 -2.26350 D167 1.16757 -0.00009 0.00000 0.00908 0.00910 1.17667 D168 -0.20295 -0.00002 0.00000 0.01528 0.01527 -0.18768 D169 -3.04281 -0.00017 0.00000 0.01213 0.01212 -3.03070 D170 1.89021 0.00005 0.00000 0.01224 0.01223 1.90244 D171 -0.94965 -0.00010 0.00000 0.00909 0.00908 -0.94057 D172 -0.21791 0.00000 0.00000 0.02540 0.02542 -0.19249 D173 -2.34616 -0.00002 0.00000 0.02230 0.02231 -2.32386 D174 1.84292 0.00011 0.00000 0.02836 0.02836 1.87128 D175 -0.04453 0.00040 0.00000 0.00947 0.00947 -0.03507 D176 3.10390 0.00020 0.00000 0.00757 0.00757 3.11146 D177 3.10588 0.00040 0.00000 0.01193 0.01193 3.11781 D178 -0.02888 0.00020 0.00000 0.01003 0.01003 -0.01884 D179 3.12561 -0.00013 0.00000 -0.00650 -0.00650 3.11911 D180 0.04263 -0.00003 0.00000 0.00070 0.00070 0.04334 D181 -0.02267 0.00007 0.00000 -0.00463 -0.00463 -0.02731 D182 -3.10565 0.00017 0.00000 0.00257 0.00257 -3.10308 D183 -3.04242 -0.00040 0.00000 -0.00566 -0.00566 -3.04808 D184 0.95545 0.00062 0.00000 0.00348 0.00349 0.95894 D185 -0.81892 -0.00035 0.00000 -0.00571 -0.00572 -0.82464 D186 0.68888 -0.00144 0.00000 -0.07293 -0.07292 0.61596 D187 -1.59666 -0.00063 0.00000 -0.06539 -0.06539 -1.66205 D188 2.90703 -0.00207 0.00000 -0.07964 -0.07966 2.82738 D189 -3.08847 -0.00116 0.00000 -0.04073 -0.04075 -3.12921 D190 0.95152 -0.00036 0.00000 -0.03628 -0.03629 0.91523 D191 -1.23550 -0.00046 0.00000 -0.03618 -0.03616 -1.27167 D192 1.72823 -0.00017 0.00000 0.04759 0.04758 1.77581 D193 -0.55152 0.00109 0.00000 0.05905 0.05905 -0.49247 D194 -2.82890 0.00149 0.00000 0.06201 0.06202 -2.76688 D195 -1.58162 -0.00046 0.00000 -0.03365 -0.03364 -1.61526 D196 0.64343 -0.00068 0.00000 -0.03476 -0.03476 0.60867 D197 2.87901 -0.00118 0.00000 -0.04147 -0.04148 2.83753 D198 2.84676 -0.00073 0.00000 -0.03616 -0.03612 2.81063 D199 -1.28060 -0.00106 0.00000 -0.04283 -0.04282 -1.32342 D200 0.94860 -0.00067 0.00000 -0.04101 -0.04106 0.90753 Item Value Threshold Converged? Maximum Force 0.008530 0.002500 NO RMS Force 0.001145 0.001667 YES Maximum Displacement 0.743104 0.010000 NO RMS Displacement 0.155506 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H29N7O14P2)] Deg. of freedom 213 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -9.159953 -2.697165 -2.101215 2 6 0 -7.415645 -0.429761 1.178433 3 6 0 9.207037 0.413209 -2.239992 4 6 0 7.870476 1.105096 -2.093765 5 6 0 6.886128 0.656626 -1.303751 6 6 0 8.150136 -1.268372 -0.718154 7 6 0 -3.054737 1.409969 0.280926 8 6 0 3.490337 1.177125 1.591853 9 6 0 -8.726348 -1.910125 0.406682 10 6 0 -9.657225 -2.936864 0.140692 11 6 0 -8.081465 -1.366771 -0.707165 12 6 0 -4.299394 1.452500 -0.571416 13 6 0 4.185867 -0.154105 1.432163 14 6 0 -5.347708 2.487258 -0.127104 15 6 0 5.364589 -0.350706 2.396397 16 6 0 -6.608246 1.971037 -0.849021 17 6 0 6.193642 -1.421445 1.665444 18 6 0 -6.344672 0.436636 -0.957013 19 6 0 5.883460 -1.129748 0.164099 20 6 0 9.198201 -0.906126 -1.488540 21 6 0 10.330995 -1.867538 -1.536641 22 7 0 -10.360307 -3.546876 1.121597 23 7 0 11.381014 -1.511728 -2.341706 24 7 0 -9.858181 -3.315836 -1.134936 25 7 0 -8.259485 -1.715610 -1.985702 26 7 0 -8.303817 -1.305802 1.579009 27 7 0 -7.234901 -0.399968 -0.194335 28 7 0 7.017570 -0.507363 -0.532205 29 8 0 -5.075855 3.814679 -0.548548 30 8 0 4.902081 -0.700653 3.678111 31 8 0 -6.676272 2.515997 -2.154495 32 8 0 5.714862 -2.685632 2.097688 33 8 0 0.040938 -0.751015 -0.583240 34 8 0 1.631196 3.466513 -0.412326 35 8 0 10.344790 -2.925673 -0.905668 36 8 0 -0.685504 -0.110380 1.825481 37 8 0 1.146359 3.033933 2.119434 38 8 0 -5.009604 0.220769 -0.472801 39 8 0 4.775889 -0.251904 0.127946 40 8 0 -2.102741 0.506135 -0.327143 41 8 0 2.359696 1.213104 0.685542 42 8 0 0.013452 1.738195 0.065300 43 15 0 -0.690685 0.272916 0.408817 44 15 0 1.297681 2.420911 0.786806 45 1 0 -9.363880 -3.037521 -3.113040 46 1 0 -6.846530 0.214804 1.833520 47 1 0 9.422605 0.253534 -3.311544 48 1 0 10.020980 1.068240 -1.879366 49 1 0 7.701273 2.016380 -2.657902 50 1 0 5.934983 1.157888 -1.207504 51 1 0 8.194702 -2.221153 -0.201352 52 1 0 -2.614787 2.413255 0.328484 53 1 0 -3.290403 1.057529 1.289911 54 1 0 4.179365 1.993543 1.345834 55 1 0 3.137836 1.288648 2.620969 56 1 0 -4.022492 1.660872 -1.615185 57 1 0 3.464047 -0.966455 1.582109 58 1 0 -5.484947 2.421744 0.960477 59 1 0 5.968655 0.570367 2.434019 60 1 0 -7.537277 2.174378 -0.302101 61 1 0 7.266846 -1.317954 1.868182 62 1 0 -6.443520 0.133961 -2.003774 63 1 0 5.620809 -2.073266 -0.339632 64 1 0 -10.981652 -4.302417 0.881781 65 1 0 -10.187949 -3.319516 2.087064 66 1 0 12.173194 -2.134239 -2.379659 67 1 0 11.421828 -0.642620 -2.847348 68 1 0 -4.588772 4.292510 0.136749 69 1 0 5.385582 -1.487815 3.973079 70 1 0 -6.325165 3.424375 -2.094340 71 1 0 6.296185 -3.374113 1.737975 72 1 0 0.091366 -0.427681 -1.498750 73 1 0 2.201767 4.180699 -0.084769 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1368293 0.0175641 0.0169463 726 basis functions, 1396 primitive gaussians, 726 cartesian basis functions 173 alpha electrons 173 beta electrons nuclear repulsion energy 5701.4216422382 Hartrees. NAtoms= 73 NActive= 73 NUniq= 73 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 1.94D+04 ExpMxC= 2.91D+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) = -2936.88252503 A.U. after 14 cycles Convg = 0.8395D-08 -V/T = 2.0078 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.005345368 RMS 0.000736722 Step number 10 out of a maximum of 421 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.31D+00 RLast= 5.46D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00072 0.00232 0.00282 0.00398 0.00418 Eigenvalues --- 0.00874 0.01007 0.01175 0.01253 0.01317 Eigenvalues --- 0.01331 0.01400 0.01413 0.01843 0.01857 Eigenvalues --- 0.01982 0.02100 0.02147 0.02184 0.02231 Eigenvalues --- 0.02283 0.02325 0.02337 0.02359 0.02389 Eigenvalues --- 0.02401 0.02484 0.02564 0.02600 0.02602 Eigenvalues --- 0.02712 0.02741 0.02890 0.02902 0.02935 Eigenvalues --- 0.03063 0.03088 0.03215 0.03225 0.03705 Eigenvalues --- 0.03738 0.03780 0.04145 0.04287 0.04549 Eigenvalues --- 0.04957 0.05014 0.05079 0.05081 0.05121 Eigenvalues --- 0.05309 0.05346 0.05390 0.05394 0.05460 Eigenvalues --- 0.05473 0.05510 0.05518 0.05556 0.05596 Eigenvalues --- 0.05622 0.05788 0.05807 0.05840 0.05902 Eigenvalues --- 0.06097 0.06347 0.06616 0.06729 0.07131 Eigenvalues --- 0.07892 0.08053 0.08224 0.08459 0.09789 Eigenvalues --- 0.09877 0.09956 0.11121 0.11581 0.11669 Eigenvalues --- 0.12649 0.13139 0.13450 0.13809 0.13862 Eigenvalues --- 0.13888 0.14374 0.14637 0.15241 0.15485 Eigenvalues --- 0.15705 0.15961 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16002 Eigenvalues --- 0.16005 0.16010 0.16054 0.16117 0.16410 Eigenvalues --- 0.16691 0.16795 0.16959 0.17574 0.19004 Eigenvalues --- 0.19357 0.19714 0.19922 0.20920 0.21353 Eigenvalues --- 0.21947 0.21998 0.22102 0.22123 0.22156 Eigenvalues --- 0.23131 0.23356 0.23590 0.23797 0.23960 Eigenvalues --- 0.24469 0.24821 0.24999 0.25000 0.25001 Eigenvalues --- 0.25004 0.25007 0.25027 0.25089 0.25102 Eigenvalues --- 0.25148 0.25752 0.26378 0.27448 0.27735 Eigenvalues --- 0.27886 0.28061 0.28298 0.28524 0.33861 Eigenvalues --- 0.33996 0.34108 0.34151 0.34155 0.34185 Eigenvalues --- 0.34203 0.34224 0.34246 0.34266 0.34285 Eigenvalues --- 0.34345 0.34497 0.34508 0.34744 0.37145 Eigenvalues --- 0.37547 0.38328 0.38809 0.39655 0.39797 Eigenvalues --- 0.40413 0.40534 0.41180 0.41504 0.41562 Eigenvalues --- 0.42359 0.43207 0.44032 0.44681 0.48398 Eigenvalues --- 0.48486 0.49433 0.49626 0.50254 0.50473 Eigenvalues --- 0.50663 0.51068 0.51145 0.51407 0.51568 Eigenvalues --- 0.51840 0.52084 0.53105 0.53386 0.54845 Eigenvalues --- 0.55279 0.55640 0.55954 0.56986 0.57500 Eigenvalues --- 0.58455 0.61061 0.61171 0.61203 0.64113 Eigenvalues --- 0.66686 0.69354 0.73181 0.76944 0.82629 Eigenvalues --- 0.92976 0.93896 0.95147 0.96411 0.98394 Eigenvalues --- 0.99225 0.99746 1.023201000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.888 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 2.94096 -1.94096 Cosine: 0.888 > 0.500 Length: 1.189 GDIIS step was calculated using 2 of the last 10 vectors. Maximum step size ( 1.000) exceeded in Quadratic search. -- Step size scaled by 0.251 Iteration 1 RMS(Cart)= 0.29723574 RMS(Int)= 0.01898063 Iteration 2 RMS(Cart)= 0.03973014 RMS(Int)= 0.00175712 Iteration 3 RMS(Cart)= 0.00176987 RMS(Int)= 0.00030085 Iteration 4 RMS(Cart)= 0.00001012 RMS(Int)= 0.00030079 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00030079 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.53813 -0.00024 0.00053 0.00040 0.00093 2.53906 R2 2.52661 -0.00021 0.00030 0.00023 0.00053 2.52714 R3 2.05383 0.00077 -0.00313 -0.00299 -0.00612 2.04771 R4 2.47602 -0.00076 0.00128 0.00125 0.00252 2.47853 R5 2.61715 0.00076 -0.00186 -0.00206 -0.00391 2.61324 R6 2.04273 0.00054 -0.00232 -0.00206 -0.00438 2.03836 R7 2.85748 0.00041 -0.00225 -0.00219 -0.00444 2.85304 R8 2.86928 0.00034 -0.00136 -0.00090 -0.00226 2.86701 R9 2.08743 0.00006 -0.00023 0.00001 -0.00023 2.08720 R10 2.08866 0.00042 -0.00045 -0.00035 -0.00080 2.08786 R11 2.53124 -0.00020 0.00048 0.00032 0.00079 2.53203 R12 2.05044 0.00058 -0.00410 -0.00408 -0.00817 2.04226 R13 2.65063 0.00046 -0.00356 -0.00414 -0.00771 2.64292 R14 2.03986 0.00082 -0.00366 -0.00334 -0.00700 2.03285 R15 2.55159 0.00033 -0.00007 0.00011 0.00004 2.55163 R16 2.60235 0.00005 -0.00062 -0.00029 -0.00091 2.60145 R17 2.05004 0.00055 -0.00377 -0.00363 -0.00740 2.04264 R18 2.85184 0.00032 -0.00063 -0.00034 -0.00097 2.85087 R19 2.73388 -0.00115 -0.00331 -0.00229 -0.00560 2.72828 R20 2.07216 0.00011 -0.00029 -0.00021 -0.00049 2.07167 R21 2.06819 0.00022 -0.00010 -0.00029 -0.00040 2.06780 R22 2.85432 -0.00051 0.00091 -0.00016 0.00074 2.85507 R23 2.73915 -0.00135 -0.00317 -0.00155 -0.00472 2.73443 R24 2.07166 0.00019 -0.00035 -0.00067 -0.00102 2.07065 R25 2.06644 -0.00004 -0.00014 -0.00042 -0.00057 2.06588 R26 2.66677 0.00001 0.00008 0.00021 0.00029 2.66706 R27 2.64005 -0.00010 0.00007 -0.00000 0.00006 2.64011 R28 2.61718 0.00062 -0.00207 -0.00207 -0.00416 2.61302 R29 2.55541 0.00098 -0.00179 -0.00169 -0.00348 2.55193 R30 2.54323 -0.00010 0.00008 0.00007 0.00014 2.54337 R31 2.52690 0.00021 0.00017 0.00014 0.00030 2.52720 R32 2.61464 0.00104 -0.00199 -0.00159 -0.00357 2.61108 R33 2.90742 0.00060 0.00031 -0.00135 -0.00055 2.90687 R34 2.69330 -0.00094 0.00195 0.00279 0.00491 2.69821 R35 2.07831 0.00013 -0.00089 -0.00100 -0.00189 2.07642 R36 2.90169 0.00038 0.00135 0.00373 0.00504 2.90673 R37 2.71139 -0.00005 0.00053 0.00200 0.00248 2.71387 R38 2.07304 0.00019 -0.00032 -0.00043 -0.00076 2.07228 R39 2.91325 0.00031 -0.00717 -0.01194 -0.01894 2.89431 R40 2.68152 -0.00053 -0.00018 -0.00027 -0.00044 2.68108 R41 2.07523 0.00064 0.00020 0.00066 0.00086 2.07609 R42 2.90803 0.00049 -0.00406 -0.00582 -0.00982 2.89821 R43 2.65852 -0.00085 0.00200 0.00182 0.00382 2.66234 R44 2.08272 -0.00033 -0.00095 -0.00191 -0.00286 2.07986 R45 2.94913 -0.00227 -0.00193 -0.00539 -0.00776 2.94137 R46 2.67640 -0.00206 0.00625 0.00835 0.01460 2.69099 R47 2.07317 0.00061 -0.00141 -0.00154 -0.00294 2.07023 R48 2.94902 -0.00028 -0.00216 -0.00429 -0.00641 2.94262 R49 2.68197 0.00020 0.00285 0.00522 0.00808 2.69005 R50 2.07318 -0.00019 -0.00045 -0.00087 -0.00132 2.07185 R51 2.72153 0.00137 0.00076 0.00274 0.00351 2.72503 R52 2.71455 -0.00117 0.00189 0.00370 0.00519 2.71973 R53 2.06758 0.00014 -0.00088 -0.00170 -0.00258 2.06500 R54 2.77629 0.00012 0.00066 0.00179 0.00245 2.77875 R55 2.67156 -0.00064 -0.00004 -0.00223 -0.00231 2.66926 R56 2.08124 0.00011 -0.00063 -0.00079 -0.00141 2.07982 R57 2.80918 -0.00038 -0.00542 -0.00559 -0.01101 2.79817 R58 2.58918 0.00090 -0.00414 -0.00441 -0.00856 2.58062 R59 2.32825 0.00052 0.00056 0.00085 0.00141 2.32967 R60 1.90330 0.00095 -0.00282 -0.00256 -0.00537 1.89793 R61 1.90246 0.00094 -0.00281 -0.00258 -0.00539 1.89707 R62 1.90526 0.00091 -0.00305 -0.00291 -0.00596 1.89930 R63 1.90168 0.00083 -0.00273 -0.00258 -0.00532 1.89636 R64 1.82748 0.00034 -0.00012 -0.00032 -0.00044 1.82704 R65 1.83255 0.00073 0.00056 0.00172 0.00228 1.83483 R66 1.84386 -0.00188 0.00024 0.00004 0.00029 1.84415 R67 1.83346 -0.00025 0.00020 -0.00004 0.00016 1.83362 R68 3.02821 -0.00380 -0.00542 -0.00548 -0.01090 3.01731 R69 1.83726 -0.00008 -0.00356 -0.00358 -0.00715 1.83011 R70 3.07186 -0.00535 -0.00567 -0.00525 -0.01092 3.06093 R71 1.83499 0.00039 -0.00386 -0.00382 -0.00768 1.82731 R72 2.77338 0.00047 -0.00049 -0.00027 -0.00076 2.77262 R73 2.78669 0.00034 -0.00037 0.00012 -0.00025 2.78644 R74 3.04119 -0.00361 -0.00559 -0.00590 -0.01149 3.02970 R75 3.04529 -0.00435 -0.00612 -0.00701 -0.01313 3.03216 R76 3.13994 -0.00453 -0.00284 0.00095 -0.00189 3.13805 R77 3.06807 -0.00274 -0.00436 -0.00242 -0.00678 3.06129 A1 2.24736 0.00057 -0.00273 -0.00223 -0.00498 2.24238 A2 2.01306 -0.00037 0.00152 0.00111 0.00262 2.01567 A3 2.02273 -0.00019 0.00129 0.00103 0.00230 2.02503 A4 1.98875 -0.00000 -0.00045 -0.00019 -0.00067 1.98807 A5 2.17766 0.00028 -0.00255 -0.00370 -0.00628 2.17138 A6 2.11666 -0.00029 0.00319 0.00387 0.00704 2.12370 A7 1.92259 -0.00034 0.00230 0.00263 0.00494 1.92753 A8 1.90969 0.00033 -0.00141 -0.00177 -0.00319 1.90650 A9 1.92645 0.00006 -0.00077 -0.00015 -0.00092 1.92552 A10 1.93438 -0.00007 -0.00047 -0.00026 -0.00072 1.93366 A11 1.93667 0.00016 -0.00060 -0.00123 -0.00184 1.93484 A12 1.83223 -0.00011 0.00082 0.00062 0.00144 1.83367 A13 2.15724 0.00021 -0.00186 -0.00215 -0.00401 2.15322 A14 2.06218 0.00001 0.00051 0.00070 0.00121 2.06339 A15 2.06376 -0.00022 0.00135 0.00146 0.00281 2.06658 A16 2.13341 0.00001 0.00072 0.00053 0.00124 2.13466 A17 2.14676 0.00036 -0.00358 -0.00295 -0.00653 2.14023 A18 2.00301 -0.00037 0.00287 0.00242 0.00529 2.00830 A19 2.17384 -0.00021 -0.00014 -0.00086 -0.00100 2.17285 A20 2.06638 0.00001 0.00042 0.00125 0.00167 2.06805 A21 2.04295 0.00020 -0.00029 -0.00041 -0.00070 2.04225 A22 1.89963 0.00015 -0.00033 0.00017 -0.00016 1.89947 A23 1.90669 0.00003 -0.00353 -0.00392 -0.00746 1.89923 A24 1.93069 0.00030 0.00054 0.00200 0.00254 1.93323 A25 1.90269 -0.00012 0.00230 0.00224 0.00453 1.90722 A26 1.90499 -0.00012 -0.00009 -0.00203 -0.00212 1.90286 A27 1.91883 -0.00023 0.00116 0.00155 0.00271 1.92154 A28 1.89121 -0.00049 0.00084 -0.00019 0.00065 1.89186 A29 1.92113 0.00023 0.00139 0.00240 0.00379 1.92492 A30 1.91540 -0.00010 -0.00119 -0.00105 -0.00223 1.91316 A31 1.90864 0.00022 -0.00032 0.00029 -0.00004 1.90860 A32 1.91183 0.00023 0.00022 -0.00043 -0.00021 1.91161 A33 1.91543 -0.00008 -0.00091 -0.00101 -0.00192 1.91351 A34 2.02326 -0.00029 0.00073 0.00066 0.00139 2.02465 A35 2.31620 0.00019 0.00034 0.00052 0.00086 2.31706 A36 1.94372 0.00010 -0.00106 -0.00118 -0.00226 1.94146 A37 2.13465 -0.00016 0.00044 0.00052 0.00095 2.13560 A38 2.07376 0.00015 -0.00047 -0.00061 -0.00109 2.07267 A39 2.07474 0.00001 0.00003 0.00009 0.00012 2.07486 A40 2.21355 0.00041 -0.00160 -0.00125 -0.00287 2.21069 A41 1.83246 -0.00025 0.00106 0.00123 0.00229 1.83475 A42 2.23717 -0.00016 0.00054 -0.00000 0.00052 2.23769 A43 2.00183 -0.00118 0.00061 -0.00117 0.00009 2.00192 A44 1.92575 -0.00026 0.00123 -0.00100 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-0.23018 0.00016 -0.00665 -0.02047 -0.02712 -0.25730 D147 -2.29816 0.00006 -0.00573 -0.02354 -0.02922 -2.32738 D148 -2.40951 -0.00046 -0.00299 -0.02683 -0.02983 -2.43934 D149 1.77749 -0.00015 -0.00734 -0.02606 -0.03343 1.74407 D150 -0.29049 -0.00026 -0.00642 -0.02913 -0.03553 -0.32602 D151 -0.22268 -0.00020 -0.00463 -0.02811 -0.03274 -0.25543 D152 -2.31886 0.00011 -0.00897 -0.02735 -0.03634 -2.35520 D153 1.89634 0.00001 -0.00805 -0.03041 -0.03844 1.85790 D154 -3.01685 0.00017 0.00469 0.01938 0.02394 -2.99291 D155 1.30472 0.00030 0.00207 0.01784 0.01999 1.32471 D156 -0.88029 0.00009 0.00128 0.01505 0.01636 -0.86392 D157 -1.07867 -0.00040 0.00376 0.01778 0.02237 -1.05630 D158 2.08075 -0.00039 0.01194 0.02979 0.04256 2.12330 D159 0.99543 -0.00011 0.00103 0.01585 0.01601 1.01144 D160 -2.12834 -0.00010 0.00921 0.02786 0.03620 -2.09214 D161 3.08896 0.00001 -0.00116 0.01396 0.01284 3.10180 D162 -0.03481 0.00002 0.00702 0.02597 0.03303 -0.00178 D163 -0.37785 0.00027 0.03254 0.08820 0.12079 -0.25706 D164 -2.55078 0.00044 0.03764 0.09354 0.13117 -2.41961 D165 1.68948 0.00055 0.03874 0.09568 0.13405 1.82353 D166 -2.26350 0.00014 0.00597 0.02935 0.03542 -2.22808 D167 1.17667 -0.00012 0.00444 0.03098 0.03552 1.21219 D168 -0.18768 0.00028 0.00745 0.02770 0.03506 -0.15263 D169 -3.03070 0.00002 0.00591 0.02934 0.03516 -2.99554 D170 1.90244 0.00011 0.00597 0.02610 0.03206 1.93451 D171 -0.94057 -0.00015 0.00443 0.02774 0.03216 -0.90841 D172 -0.19249 -0.00019 0.01240 0.03381 0.04630 -0.14619 D173 -2.32386 0.00013 0.01088 0.03773 0.04865 -2.27521 D174 1.87128 0.00001 0.01383 0.04121 0.05504 1.92632 D175 -0.03507 0.00029 0.00462 -0.00499 -0.00038 -0.03545 D176 3.11146 0.00018 0.00369 -0.00469 -0.00101 3.11046 D177 3.11781 0.00028 0.00582 -0.00162 0.00421 3.12202 D178 -0.01884 0.00016 0.00489 -0.00131 0.00359 -0.01525 D179 3.11911 -0.00003 -0.00317 -0.00595 -0.00912 3.10999 D180 0.04334 0.00002 0.00034 0.00306 0.00341 0.04674 D181 -0.02731 0.00008 -0.00226 -0.00624 -0.00850 -0.03581 D182 -3.10308 0.00014 0.00125 0.00277 0.00402 -3.09906 D183 -3.04808 0.00001 -0.00276 -0.00455 -0.00731 -3.05540 D184 0.95894 0.00015 0.00170 0.00027 0.00198 0.96092 D185 -0.82464 -0.00036 -0.00279 -0.00656 -0.00936 -0.83400 D186 0.61596 -0.00119 -0.03557 -0.08982 -0.12536 0.49060 D187 -1.66205 -0.00127 -0.03190 -0.08496 -0.11686 -1.77891 D188 2.82738 -0.00125 -0.03886 -0.09428 -0.13316 2.69422 D189 -3.12921 -0.00048 -0.01988 -0.04649 -0.06640 3.08757 D190 0.91523 -0.00031 -0.01770 -0.04551 -0.06323 0.85201 D191 -1.27167 -0.00030 -0.01764 -0.04460 -0.06220 -1.33387 D192 1.77581 0.00079 0.02321 0.06855 0.09175 1.86757 D193 -0.49247 0.00091 0.02880 0.07671 0.10552 -0.38695 D194 -2.76688 0.00121 0.03025 0.07853 0.10878 -2.65809 D195 -1.61526 -0.00090 -0.01641 -0.04546 -0.06186 -1.67712 D196 0.60867 -0.00104 -0.01696 -0.04605 -0.06301 0.54566 D197 2.83753 -0.00083 -0.02023 -0.04981 -0.07005 2.76748 D198 2.81063 -0.00128 -0.01762 -0.04607 -0.06361 2.74703 D199 -1.32342 -0.00078 -0.02089 -0.05011 -0.07099 -1.39441 D200 0.90753 -0.00041 -0.02003 -0.04776 -0.06788 0.83965 Item Value Threshold Converged? Maximum Force 0.005345 0.002500 NO RMS Force 0.000737 0.001667 YES Maximum Displacement 1.760481 0.010000 NO RMS Displacement 0.310857 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H29N7O14P2)] Deg. of freedom 213 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -9.272235 -2.394398 -2.209397 2 6 0 -7.188271 -0.663664 1.197781 3 6 0 9.436530 0.771149 -1.600048 4 6 0 8.099945 1.456681 -1.448473 5 6 0 7.023740 0.863456 -0.914450 6 6 0 8.193086 -1.188620 -0.674668 7 6 0 -3.056789 1.379378 0.336883 8 6 0 3.342440 0.890404 1.526866 9 6 0 -8.543070 -2.049578 0.332271 10 6 0 -9.470681 -3.058581 -0.004405 11 6 0 -8.059103 -1.283022 -0.730755 12 6 0 -4.350496 1.600307 -0.407046 13 6 0 3.999817 -0.422899 1.172302 14 6 0 -5.394929 2.435071 0.353568 15 6 0 5.044909 -0.877003 2.205528 16 6 0 -6.670179 2.081627 -0.417547 17 6 0 5.940391 -1.796709 1.366251 18 6 0 -6.414864 0.612323 -0.863271 19 6 0 5.835149 -1.184206 -0.061519 20 6 0 9.330900 -0.689371 -1.203198 21 6 0 10.456980 -1.639855 -1.348404 22 7 0 -10.027366 -3.867243 0.922851 23 7 0 11.598612 -1.138195 -1.905088 24 7 0 -9.821246 -3.211370 -1.294829 25 7 0 -8.393354 -1.404415 -2.019943 26 7 0 -7.996128 -1.640495 1.534560 27 7 0 -7.185592 -0.380015 -0.155680 28 7 0 7.052414 -0.453281 -0.443930 29 8 0 -5.163371 3.833604 0.295396 30 8 0 4.442307 -1.482829 3.325664 31 8 0 -6.745182 2.886769 -1.589696 32 8 0 5.380922 -3.102188 1.461643 33 8 0 -0.009056 -0.442365 -1.187408 34 8 0 1.720649 3.576448 -0.248464 35 8 0 10.390942 -2.820360 -0.999322 36 8 0 -0.564036 -0.295655 1.338806 37 8 0 1.123395 2.820014 2.167249 38 8 0 -5.019277 0.357110 -0.621281 39 8 0 4.734357 -0.299107 -0.055529 40 8 0 -2.127609 0.701023 -0.535387 41 8 0 2.325118 1.173582 0.537585 42 8 0 0.014955 1.867649 -0.066500 43 15 0 -0.666893 0.356493 0.028532 44 15 0 1.301818 2.387643 0.768884 45 1 0 -9.596882 -2.552942 -3.230992 46 1 0 -6.565452 -0.121116 1.891488 47 1 0 9.779476 0.869576 -2.645333 48 1 0 10.203751 1.288357 -0.996267 49 1 0 8.008346 2.478674 -1.787725 50 1 0 6.075390 1.361778 -0.816856 51 1 0 8.166768 -2.234172 -0.401702 52 1 0 -2.641416 2.353355 0.620898 53 1 0 -3.221629 0.766552 1.228296 54 1 0 4.083002 1.698001 1.527656 55 1 0 2.880441 0.814652 2.514761 56 1 0 -4.138132 2.095001 -1.364920 57 1 0 3.235130 -1.202321 1.070822 58 1 0 -5.463846 2.072028 1.388175 59 1 0 5.654376 -0.018761 2.526968 60 1 0 -7.596079 2.168586 0.161506 61 1 0 6.978247 -1.795965 1.719661 62 1 0 -6.658856 0.501935 -1.922700 63 1 0 5.655783 -1.985287 -0.794599 64 1 0 -10.648919 -4.596894 0.622875 65 1 0 -9.716817 -3.832148 1.876851 66 1 0 12.387607 -1.755037 -1.989618 67 1 0 11.704908 -0.176024 -2.169589 68 1 0 -4.725491 4.135031 1.102958 69 1 0 4.617692 -2.436101 3.268601 70 1 0 -6.483249 3.787267 -1.319813 71 1 0 5.996183 -3.732587 1.054763 72 1 0 -0.024793 0.044894 -2.024209 73 1 0 2.206685 4.262251 0.229524 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1428000 0.0178452 0.0169616 726 basis functions, 1396 primitive gaussians, 726 cartesian basis functions 173 alpha electrons 173 beta electrons nuclear repulsion energy 5723.0473312426 Hartrees. NAtoms= 73 NActive= 73 NUniq= 73 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 1.94D+04 ExpMxC= 2.91D+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) = -2936.88644947 A.U. after 15 cycles Convg = 0.4040D-08 -V/T = 2.0077 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.005045062 RMS 0.001082106 Step number 11 out of a maximum of 421 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.40D-01 RLast= 1.00D+00 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00128 0.00233 0.00285 0.00367 0.00432 Eigenvalues --- 0.00848 0.00955 0.01173 0.01253 0.01319 Eigenvalues --- 0.01336 0.01400 0.01432 0.01846 0.01857 Eigenvalues --- 0.01984 0.02100 0.02146 0.02184 0.02231 Eigenvalues --- 0.02284 0.02326 0.02338 0.02359 0.02389 Eigenvalues --- 0.02403 0.02485 0.02565 0.02601 0.02604 Eigenvalues --- 0.02712 0.02745 0.02891 0.02905 0.02973 Eigenvalues --- 0.03052 0.03101 0.03215 0.03230 0.03687 Eigenvalues --- 0.03713 0.03751 0.04178 0.04314 0.04544 Eigenvalues --- 0.04891 0.04948 0.05059 0.05094 0.05127 Eigenvalues --- 0.05304 0.05346 0.05398 0.05399 0.05460 Eigenvalues --- 0.05471 0.05510 0.05548 0.05601 0.05627 Eigenvalues --- 0.05670 0.05798 0.05816 0.05818 0.05879 Eigenvalues --- 0.06192 0.06419 0.06743 0.06849 0.07124 Eigenvalues --- 0.07875 0.08021 0.08201 0.08414 0.09698 Eigenvalues --- 0.09988 0.09992 0.11151 0.11589 0.11660 Eigenvalues --- 0.12628 0.13209 0.13531 0.13818 0.13870 Eigenvalues --- 0.13940 0.14408 0.14690 0.15355 0.15520 Eigenvalues --- 0.15742 0.15976 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16002 Eigenvalues --- 0.16006 0.16049 0.16100 0.16144 0.16402 Eigenvalues --- 0.16594 0.16763 0.16882 0.17569 0.18908 Eigenvalues --- 0.19340 0.19754 0.19871 0.21000 0.21418 Eigenvalues --- 0.21962 0.22032 0.22101 0.22140 0.22153 Eigenvalues --- 0.23157 0.23358 0.23595 0.23850 0.23980 Eigenvalues --- 0.24474 0.24872 0.24998 0.24999 0.24999 Eigenvalues --- 0.25003 0.25018 0.25027 0.25085 0.25097 Eigenvalues --- 0.25188 0.25665 0.26415 0.27516 0.27763 Eigenvalues --- 0.27841 0.28136 0.28408 0.28629 0.33863 Eigenvalues --- 0.33996 0.34109 0.34151 0.34155 0.34192 Eigenvalues --- 0.34205 0.34224 0.34246 0.34269 0.34291 Eigenvalues --- 0.34345 0.34496 0.34508 0.34738 0.37153 Eigenvalues --- 0.37584 0.38356 0.38948 0.39720 0.39798 Eigenvalues --- 0.40402 0.40543 0.41187 0.41557 0.41630 Eigenvalues --- 0.42425 0.43207 0.44031 0.44701 0.48398 Eigenvalues --- 0.48503 0.49431 0.49603 0.50353 0.50529 Eigenvalues --- 0.50819 0.51108 0.51152 0.51407 0.51586 Eigenvalues --- 0.51925 0.52234 0.53121 0.53403 0.55217 Eigenvalues --- 0.55366 0.55792 0.56120 0.57120 0.57669 Eigenvalues --- 0.58489 0.61061 0.61174 0.61203 0.64215 Eigenvalues --- 0.66717 0.71052 0.74248 0.76957 0.85929 Eigenvalues --- 0.93226 0.93914 0.95238 0.96814 0.98388 Eigenvalues --- 0.99234 0.99747 1.053421000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.539 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 2.28840 -1.28840 Cosine: 0.539 > 0.500 Length: 1.856 GDIIS step was calculated using 2 of the last 11 vectors. Maximum step size ( 1.000) exceeded in Quadratic search. -- Step size scaled by 0.456 Iteration 1 RMS(Cart)= 0.30053481 RMS(Int)= 0.02260918 Iteration 2 RMS(Cart)= 0.04056791 RMS(Int)= 0.00435453 Iteration 3 RMS(Cart)= 0.00445699 RMS(Int)= 0.00033959 Iteration 4 RMS(Cart)= 0.00011760 RMS(Int)= 0.00031832 Iteration 5 RMS(Cart)= 0.00000006 RMS(Int)= 0.00031832 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.53906 -0.00057 0.00054 -0.00011 0.00043 2.53949 R2 2.52714 -0.00075 0.00031 -0.00009 0.00023 2.52737 R3 2.04771 0.00288 -0.00359 0.00042 -0.00317 2.04454 R4 2.47853 -0.00161 0.00148 -0.00027 0.00120 2.47973 R5 2.61324 0.00237 -0.00229 0.00062 -0.00166 2.61158 R6 2.03836 0.00209 -0.00257 0.00006 -0.00251 2.03585 R7 2.85304 0.00184 -0.00261 -0.00007 -0.00268 2.85036 R8 2.86701 0.00145 -0.00133 0.00038 -0.00095 2.86606 R9 2.08720 0.00025 -0.00013 0.00005 -0.00008 2.08712 R10 2.08786 0.00082 -0.00047 0.00057 0.00010 2.08795 R11 2.53203 -0.00017 0.00047 0.00012 0.00059 2.53262 R12 2.04226 0.00350 -0.00480 -0.00009 -0.00489 2.03738 R13 2.64292 0.00300 -0.00452 -0.00040 -0.00492 2.63800 R14 2.03285 0.00355 -0.00411 0.00017 -0.00395 2.02891 R15 2.55163 0.00055 0.00002 0.00050 0.00053 2.55216 R16 2.60145 0.00052 -0.00053 -0.00029 -0.00082 2.60063 R17 2.04264 0.00334 -0.00434 -0.00006 -0.00440 2.03823 R18 2.85087 0.00085 -0.00057 0.00155 0.00098 2.85185 R19 2.72828 0.00071 -0.00329 -0.00128 -0.00456 2.72372 R20 2.07167 0.00041 -0.00029 0.00042 0.00013 2.07180 R21 2.06780 0.00022 -0.00023 -0.00022 -0.00046 2.06734 R22 2.85507 -0.00097 0.00044 -0.00091 -0.00047 2.85460 R23 2.73443 0.00037 -0.00277 -0.00172 -0.00449 2.72994 R24 2.07065 0.00028 -0.00060 -0.00037 -0.00097 2.06968 R25 2.06588 0.00006 -0.00033 -0.00011 -0.00045 2.06543 R26 2.66706 0.00006 0.00017 0.00018 0.00035 2.66741 R27 2.64011 0.00001 0.00004 0.00003 0.00007 2.64018 R28 2.61302 0.00207 -0.00244 -0.00021 -0.00267 2.61035 R29 2.55193 0.00302 -0.00204 0.00072 -0.00132 2.55060 R30 2.54337 -0.00051 0.00008 -0.00014 -0.00006 2.54332 R31 2.52720 -0.00020 0.00018 0.00037 0.00055 2.52775 R32 2.61108 0.00246 -0.00209 0.00076 -0.00132 2.60976 R33 2.90687 0.00043 -0.00032 0.00173 0.00183 2.90869 R34 2.69821 -0.00132 0.00288 0.00066 0.00362 2.70183 R35 2.07642 0.00017 -0.00111 -0.00100 -0.00211 2.07430 R36 2.90673 0.00075 0.00296 0.00233 0.00535 2.91208 R37 2.71387 0.00018 0.00146 0.00207 0.00355 2.71742 R38 2.07228 0.00046 -0.00044 0.00054 0.00010 2.07238 R39 2.89431 0.00252 -0.01112 0.00163 -0.00925 2.88506 R40 2.68108 -0.00010 -0.00026 0.00012 -0.00014 2.68094 R41 2.07609 0.00056 0.00051 0.00055 0.00106 2.07715 R42 2.89821 0.00279 -0.00577 0.00302 -0.00268 2.89553 R43 2.66234 -0.00357 0.00224 -0.00520 -0.00296 2.65939 R44 2.07986 -0.00102 -0.00168 -0.00378 -0.00546 2.07440 R45 2.94137 -0.00277 -0.00456 -0.00778 -0.01268 2.92869 R46 2.69099 -0.00446 0.00857 0.00079 0.00936 2.70035 R47 2.07023 0.00125 -0.00173 0.00062 -0.00111 2.06912 R48 2.94262 -0.00055 -0.00376 -0.00346 -0.00729 2.93532 R49 2.69005 -0.00027 0.00474 0.00285 0.00759 2.69763 R50 2.07185 -0.00019 -0.00078 -0.00105 -0.00183 2.07002 R51 2.72503 0.00217 0.00206 0.00453 0.00658 2.73162 R52 2.71973 -0.00199 0.00304 -0.00227 0.00035 2.72008 R53 2.06500 0.00048 -0.00151 -0.00014 -0.00165 2.06335 R54 2.77875 0.00052 0.00144 0.00186 0.00330 2.78205 R55 2.66926 -0.00042 -0.00135 0.00038 -0.00106 2.66820 R56 2.07982 0.00037 -0.00083 -0.00015 -0.00098 2.07884 R57 2.79817 0.00266 -0.00646 -0.00197 -0.00843 2.78974 R58 2.58062 0.00505 -0.00502 -0.00014 -0.00516 2.57546 R59 2.32967 0.00114 0.00083 0.00061 0.00144 2.33111 R60 1.89793 0.00371 -0.00315 0.00037 -0.00278 1.89515 R61 1.89707 0.00368 -0.00317 0.00030 -0.00286 1.89421 R62 1.89930 0.00374 -0.00350 0.00019 -0.00331 1.89599 R63 1.89636 0.00354 -0.00312 0.00018 -0.00294 1.89342 R64 1.82704 0.00034 -0.00026 0.00026 -0.00000 1.82704 R65 1.83483 0.00215 0.00134 0.00438 0.00572 1.84055 R66 1.84415 -0.00212 0.00017 -0.00114 -0.00097 1.84317 R67 1.83362 -0.00077 0.00009 -0.00085 -0.00075 1.83287 R68 3.01731 0.00010 -0.00640 -0.00436 -0.01076 3.00656 R69 1.83011 0.00357 -0.00420 -0.00090 -0.00510 1.82502 R70 3.06093 -0.00240 -0.00641 -0.00574 -0.01215 3.04879 R71 1.82731 0.00425 -0.00451 -0.00052 -0.00503 1.82227 R72 2.77262 0.00206 -0.00045 0.00066 0.00021 2.77283 R73 2.78644 0.00179 -0.00015 0.00057 0.00043 2.78686 R74 3.02970 -0.00010 -0.00674 -0.00474 -0.01149 3.01821 R75 3.03216 -0.00134 -0.00771 -0.00616 -0.01387 3.01830 R76 3.13805 -0.00312 -0.00111 -0.00299 -0.00410 3.13395 R77 3.06129 0.00136 -0.00398 -0.00202 -0.00600 3.05529 A1 2.24238 0.00189 -0.00292 0.00050 -0.00242 2.23996 A2 2.01567 -0.00104 0.00154 -0.00045 0.00108 2.01676 A3 2.02503 -0.00084 0.00135 -0.00002 0.00132 2.02635 A4 1.98807 0.00027 -0.00040 0.00051 0.00012 1.98819 A5 2.17138 0.00056 -0.00369 -0.00084 -0.00455 2.16683 A6 2.12370 -0.00083 0.00413 0.00035 0.00446 2.12816 A7 1.92753 -0.00122 0.00290 -0.00076 0.00214 1.92967 A8 1.90650 0.00082 -0.00187 0.00164 -0.00024 1.90626 A9 1.92552 0.00039 -0.00054 0.00002 -0.00052 1.92501 A10 1.93366 0.00008 -0.00042 -0.00083 -0.00124 1.93242 A11 1.93484 0.00044 -0.00108 0.00041 -0.00067 1.93417 A12 1.83367 -0.00043 0.00084 -0.00043 0.00041 1.83408 A13 2.15322 0.00085 -0.00236 0.00025 -0.00210 2.15112 A14 2.06339 -0.00019 0.00071 0.00016 0.00086 2.06425 A15 2.06658 -0.00065 0.00165 -0.00041 0.00124 2.06781 A16 2.13466 -0.00019 0.00073 0.00047 0.00120 2.13586 A17 2.14023 0.00101 -0.00384 -0.00064 -0.00448 2.13574 A18 2.00830 -0.00082 0.00311 0.00016 0.00327 2.01157 A19 2.17285 -0.00009 -0.00058 -0.00022 -0.00081 2.17204 A20 2.06805 -0.00008 0.00098 -0.00013 0.00085 2.06889 A21 2.04225 0.00018 -0.00041 0.00036 -0.00006 2.04219 A22 1.89947 0.00002 -0.00010 -0.00051 -0.00061 1.89886 A23 1.89923 0.00052 -0.00438 -0.00011 -0.00448 1.89476 A24 1.93323 0.00051 0.00149 0.00322 0.00471 1.93794 A25 1.90722 -0.00045 0.00266 -0.00123 0.00142 1.90864 A26 1.90286 -0.00006 -0.00125 0.00043 -0.00081 1.90205 A27 1.92154 -0.00056 0.00159 -0.00184 -0.00024 1.92130 A28 1.89186 0.00001 0.00038 0.00227 0.00264 1.89450 A29 1.92492 -0.00002 0.00222 0.00144 0.00366 1.92858 A30 1.91316 -0.00030 -0.00131 -0.00273 -0.00403 1.90913 A31 1.90860 0.00014 -0.00002 -0.00009 -0.00013 1.90847 A32 1.91161 0.00009 -0.00013 -0.00042 -0.00054 1.91107 A33 1.91351 0.00007 -0.00113 -0.00044 -0.00157 1.91194 A34 2.02465 -0.00068 0.00082 -0.00031 0.00051 2.02516 A35 2.31706 0.00004 0.00050 0.00046 0.00096 2.31802 A36 1.94146 0.00065 -0.00133 -0.00014 -0.00148 1.93999 A37 2.13560 -0.00026 0.00056 -0.00015 0.00041 2.13601 A38 2.07267 0.00024 -0.00064 0.00021 -0.00043 2.07224 A39 2.07486 0.00003 0.00007 -0.00007 -0.00000 2.07486 A40 2.21069 0.00116 -0.00168 0.00034 -0.00136 2.20932 A41 1.83475 -0.00078 0.00134 0.00047 0.00183 1.83658 A42 2.23769 -0.00038 0.00031 -0.00080 -0.00051 2.23718 A43 2.00192 -0.00172 0.00005 -0.00581 -0.00508 1.99684 A44 1.92639 -0.00005 0.00037 0.00042 0.00135 1.92774 A45 1.90718 0.00114 -0.00226 -0.00041 -0.00290 1.90427 A46 1.80150 0.00088 0.00418 0.00965 0.01274 1.81424 A47 1.89437 -0.00007 -0.00015 -0.00121 -0.00148 1.89290 A48 1.93021 -0.00023 -0.00197 -0.00232 -0.00421 1.92600 A49 1.97644 -0.00011 -0.00341 -0.00304 -0.00625 1.97020 A50 1.92651 -0.00026 0.00171 0.00283 0.00467 1.93118 A51 1.91361 -0.00010 0.00058 -0.00279 -0.00228 1.91133 A52 1.82578 0.00050 0.00353 -0.00180 0.00141 1.82719 A53 1.90299 0.00008 0.00103 0.00486 0.00588 1.90887 A54 1.91645 -0.00008 -0.00346 0.00014 -0.00325 1.91320 A55 1.76313 -0.00200 -0.00331 0.00396 -0.00051 1.76262 A56 1.98651 0.00108 -0.00579 -0.00352 -0.00883 1.97768 A57 1.90596 0.00119 -0.00131 0.00268 0.00153 1.90749 A58 1.92061 0.00051 0.00743 0.00181 0.00975 1.93037 A59 1.92372 0.00031 0.00252 0.00094 0.00360 1.92732 A60 1.95475 -0.00112 0.00045 -0.00485 -0.00475 1.95000 A61 1.77845 -0.00089 0.00107 -0.00540 -0.00460 1.77385 A62 1.95024 0.00218 0.01184 0.02374 0.03590 1.98614 A63 1.92006 -0.00020 0.00439 0.00006 0.00458 1.92464 A64 2.01193 -0.00082 -0.00640 -0.00599 -0.01250 1.99942 A65 1.87981 0.00104 0.00104 0.01127 0.01216 1.89197 A66 1.91768 -0.00126 -0.01065 -0.02213 -0.03302 1.88466 A67 1.79819 0.00033 0.00114 0.00616 0.00519 1.80338 A68 1.90477 0.00152 -0.00889 -0.00016 -0.00862 1.89615 A69 2.00345 -0.00180 0.01438 -0.00425 0.01062 2.01406 A70 1.88247 -0.00156 -0.00989 -0.00612 -0.01560 1.86687 A71 1.94435 0.00066 0.00326 0.00277 0.00649 1.95083 A72 1.92376 0.00080 -0.00115 0.00152 0.00010 1.92387 A73 1.79920 -0.00029 0.00397 -0.00321 0.00027 1.79947 A74 1.85856 -0.00020 -0.00587 -0.00691 -0.01268 1.84587 A75 1.95618 0.00023 0.00146 0.00565 0.00714 1.96332 A76 1.97753 -0.00037 0.00202 -0.00985 -0.00783 1.96970 A77 1.93828 -0.00005 0.00294 0.00781 0.01089 1.94917 A78 1.92950 0.00061 -0.00420 0.00542 0.00118 1.93068 A79 2.00580 0.00011 -0.00564 -0.00287 -0.00775 1.99805 A80 1.85282 0.00088 -0.00189 0.00303 -0.00100 1.85182 A81 1.91385 -0.00060 0.00835 0.00217 0.01094 1.92479 A82 1.88992 -0.00039 0.00311 0.00651 0.01049 1.90041 A83 1.86176 -0.00024 -0.00198 -0.00518 -0.00754 1.85421 A84 1.94079 0.00025 -0.00206 -0.00372 -0.00519 1.93560 A85 1.95846 -0.00066 -0.00234 -0.00092 -0.00305 1.95541 A86 1.87052 0.00092 -0.00069 -0.00103 -0.00224 1.86829 A87 1.91287 -0.00027 0.00507 0.00070 0.00584 1.91871 A88 1.91215 -0.00060 0.00321 0.00397 0.00738 1.91953 A89 1.90021 0.00074 -0.00420 -0.00103 -0.00531 1.89490 A90 1.90912 -0.00013 -0.00095 -0.00170 -0.00251 1.90661 A91 2.11413 0.00107 -0.00207 0.00062 -0.00144 2.11269 A92 2.14045 0.00084 -0.00152 0.00022 -0.00130 2.13915 A93 2.02849 -0.00191 0.00355 -0.00083 0.00272 2.03121 A94 2.02632 -0.00132 0.00319 -0.00010 0.00309 2.02940 A95 2.14857 0.00044 -0.00087 0.00074 -0.00013 2.14845 A96 2.10828 0.00088 -0.00232 -0.00064 -0.00296 2.10533 A97 2.07724 -0.00022 -0.00091 -0.00171 -0.00315 2.07409 A98 2.09909 -0.00004 -0.00047 -0.00085 -0.00185 2.09725 A99 2.09518 0.00021 -0.00183 -0.00094 -0.00332 2.09186 A100 2.05454 -0.00052 0.00078 -0.00052 0.00022 2.05476 A101 2.15103 0.00066 -0.00167 0.00019 -0.00151 2.14951 A102 2.07502 -0.00014 0.00045 -0.00002 0.00040 2.07542 A103 2.06823 -0.00082 0.00173 -0.00022 0.00151 2.06974 A104 1.94768 -0.00177 0.00267 -0.00051 0.00217 1.94985 A105 1.81389 0.00010 0.00057 0.00006 0.00062 1.81451 A106 1.84634 -0.00022 -0.00026 -0.00098 -0.00128 1.84506 A107 2.24266 0.00030 0.00326 0.00361 0.00676 2.24942 A108 2.19370 -0.00008 -0.00321 -0.00290 -0.00621 2.18750 A109 2.05274 -0.00041 0.00140 -0.00024 0.00116 2.05390 A110 2.13946 0.00027 -0.00098 0.00172 0.00073 2.14019 A111 2.05330 0.00024 -0.00050 0.00050 -0.00002 2.05329 A112 1.92516 -0.00182 -0.00078 -0.00439 -0.00518 1.91998 A113 1.87360 -0.00323 -0.01044 -0.02336 -0.03380 1.83980 A114 1.85454 -0.00069 -0.00254 -0.00091 -0.00346 1.85108 A115 1.89495 0.00146 0.00091 0.00667 0.00758 1.90254 A116 1.98187 0.00019 0.00349 0.00168 0.00517 1.98704 A117 1.91774 -0.00061 -0.00299 -0.00410 -0.00708 1.91066 A118 1.90183 -0.00015 0.00934 0.00665 0.01220 1.91403 A119 1.92646 -0.00036 0.00436 0.00153 0.00497 1.93143 A120 2.06557 0.00011 -0.00058 0.00026 -0.00032 2.06525 A121 2.09196 0.00057 0.00306 0.00158 0.00464 2.09661 A122 2.20034 0.00229 -0.01865 -0.00806 -0.02672 2.17362 A123 2.01398 0.00027 -0.00018 0.00027 0.00008 2.01406 A124 1.78752 -0.00054 0.00297 0.00170 0.00466 1.79218 A125 1.81579 -0.00018 0.00032 -0.00029 0.00000 1.81579 A126 2.06406 0.00104 -0.00593 -0.00122 -0.00715 2.05691 A127 2.01176 -0.00033 -0.00102 -0.00156 -0.00257 2.00918 A128 1.72988 -0.00046 0.00530 0.00157 0.00687 1.73675 A129 1.99514 0.00108 -0.00553 -0.00083 -0.00635 1.98879 A130 1.87536 -0.00145 -0.00040 -0.00333 -0.00383 1.87153 A131 1.68817 0.00026 0.00718 0.00719 0.01437 1.70253 A132 2.02166 0.00102 -0.00015 0.00243 0.00227 2.02393 A133 2.07950 -0.00031 -0.00552 -0.00653 -0.01203 2.06747 A134 1.76135 -0.00104 0.00669 0.00178 0.00846 1.76981 D1 -0.00467 0.00038 0.00018 0.00081 0.00100 -0.00367 D2 -3.13029 -0.00055 0.00351 -0.00148 0.00205 -3.12824 D3 0.01097 -0.00044 0.00177 -0.00079 0.00099 0.01196 D4 3.13652 0.00050 -0.00158 0.00150 -0.00007 3.13645 D5 0.02176 -0.00086 0.00346 0.00342 0.00689 0.02864 D6 -3.11031 -0.00017 -0.00083 0.00106 0.00033 -3.10998 D7 -0.02059 0.00059 -0.00326 -0.00388 -0.00714 -0.02773 D8 -3.13009 0.00054 0.00677 0.00525 0.01215 -3.11794 D9 3.11177 -0.00008 0.00082 -0.00161 -0.00080 3.11097 D10 0.00226 -0.00012 0.01085 0.00753 0.01849 0.02076 D11 0.10216 -0.00003 -0.00028 -0.00058 -0.00087 0.10129 D12 -3.04048 -0.00004 0.00096 -0.00041 0.00055 -3.03994 D13 2.23301 -0.00018 -0.00016 -0.00103 -0.00120 2.23182 D14 -0.90963 -0.00019 0.00108 -0.00085 0.00022 -0.90942 D15 -2.04292 -0.00002 -0.00052 -0.00060 -0.00113 -2.04405 D16 1.09761 -0.00003 0.00072 -0.00043 0.00029 1.09790 D17 -0.10166 0.00006 0.00011 0.00099 0.00110 -0.10057 D18 3.05657 0.00002 0.00290 -0.00009 0.00281 3.05938 D19 -2.21645 -0.00021 0.00080 -0.00001 0.00079 -2.21565 D20 0.94179 -0.00024 0.00360 -0.00109 0.00250 0.94429 D21 2.03799 0.00001 0.00068 0.00077 0.00145 2.03944 D22 -1.08696 -0.00003 0.00347 -0.00030 0.00316 -1.08380 D23 0.00412 -0.00011 0.00040 -0.00026 0.00014 0.00426 D24 -3.13593 -0.00006 0.00260 0.00198 0.00456 -3.13136 D25 -3.13641 -0.00009 -0.00084 -0.00044 -0.00128 -3.13769 D26 0.00673 -0.00005 0.00136 0.00180 0.00314 0.00987 D27 -0.11976 0.00009 -0.00017 0.00070 0.00053 -0.11923 D28 -2.96276 -0.00031 0.00020 -0.00699 -0.00679 -2.96955 D29 3.02040 0.00005 -0.00220 -0.00138 -0.00360 3.01680 D30 0.17740 -0.00035 -0.00184 -0.00907 -0.01092 0.16647 D31 -0.00389 -0.00003 0.00004 -0.00061 -0.00057 -0.00445 D32 3.12208 0.00003 -0.00261 0.00041 -0.00221 3.11987 D33 -3.13536 -0.00014 0.00288 -0.00145 0.00143 -3.13393 D34 -0.00939 -0.00008 0.00023 -0.00043 -0.00021 -0.00960 D35 0.12035 -0.00004 -0.00009 -0.00029 -0.00038 0.11997 D36 2.97833 0.00035 -0.00054 0.00723 0.00669 2.98502 D37 -3.03123 0.00007 -0.00288 0.00054 -0.00235 -3.03358 D38 -0.17324 0.00046 -0.00334 0.00806 0.00472 -0.16852 D39 -3.04449 0.00037 -0.00535 0.00183 -0.00378 -3.04827 D40 1.21306 0.00038 -0.01095 -0.00702 -0.01768 1.19538 D41 -0.91320 -0.00005 -0.00724 -0.00414 -0.01141 -0.92461 D42 -0.96767 0.00015 -0.00474 -0.00001 -0.00501 -0.97268 D43 -2.99331 0.00016 -0.01034 -0.00887 -0.01891 -3.01222 D44 1.16362 -0.00027 -0.00663 -0.00598 -0.01264 1.15097 D45 1.14698 0.00011 -0.00467 -0.00035 -0.00527 1.14171 D46 -0.87866 0.00012 -0.01027 -0.00920 -0.01918 -0.89784 D47 -3.00491 -0.00031 -0.00656 -0.00632 -0.01291 -3.01782 D48 3.13727 -0.00008 -0.01047 -0.01341 -0.02388 3.11339 D49 1.06546 -0.00047 -0.00668 -0.01226 -0.01894 1.04653 D50 -1.03545 0.00052 -0.00947 -0.00953 -0.01900 -1.05445 D51 -3.07863 0.00029 0.00529 -0.01368 -0.00849 -3.08713 D52 1.16431 -0.00010 0.00185 -0.01138 -0.00941 1.15490 D53 -0.94909 0.00024 0.00469 -0.01155 -0.00687 -0.95596 D54 1.11555 0.00012 0.00377 -0.01581 -0.01216 1.10339 D55 -0.92470 -0.00027 0.00033 -0.01352 -0.01307 -0.93777 D56 -3.03810 0.00007 0.00317 -0.01369 -0.01053 -3.04863 D57 -0.99289 0.00023 0.00460 -0.01443 -0.00993 -1.00282 D58 -3.03313 -0.00016 0.00116 -0.01213 -0.01085 -3.04398 D59 1.13665 0.00018 0.00399 -0.01230 -0.00831 1.12834 D60 2.97778 -0.00038 -0.00349 -0.01379 -0.01729 2.96050 D61 -1.20620 -0.00031 -0.00058 -0.01074 -0.01132 -1.21752 D62 0.89107 -0.00008 -0.00206 -0.01160 -0.01366 0.87741 D63 -3.13262 -0.00013 0.00086 0.00225 0.00311 -3.12951 D64 -0.00168 -0.00000 -0.00089 0.00126 0.00036 -0.00132 D65 0.00340 0.00038 -0.00153 0.00291 0.00136 0.00476 D66 3.13434 0.00050 -0.00329 0.00192 -0.00139 3.13295 D67 0.00954 -0.00007 0.00323 -0.00140 0.00185 0.01139 D68 3.14020 -0.00009 -0.00142 -0.00008 -0.00150 3.13870 D69 -3.12765 -0.00047 0.00512 -0.00192 0.00322 -3.12444 D70 0.00300 -0.00049 0.00047 -0.00060 -0.00013 0.00287 D71 3.13212 0.00033 -0.00004 -0.00229 -0.00232 3.12980 D72 -0.01485 0.00081 -0.00235 -0.00165 -0.00400 -0.01885 D73 -3.09198 0.00058 0.00114 0.01029 0.01137 -3.08060 D74 -0.11386 0.00022 -0.02486 -0.01410 -0.03891 -0.15277 D75 0.06028 0.00045 0.00290 0.01128 0.01413 0.07441 D76 3.03840 0.00009 -0.02310 -0.01311 -0.03616 3.00224 D77 -0.00052 -0.00013 -0.00061 -0.00100 -0.00162 -0.00214 D78 3.13080 -0.00001 -0.00230 -0.00196 -0.00427 3.12653 D79 -0.01336 0.00027 -0.00353 0.00111 -0.00244 -0.01580 D80 -3.14151 0.00030 0.00218 -0.00053 0.00165 -3.13986 D81 0.00960 -0.00005 0.00153 0.00250 0.00404 0.01364 D82 3.12027 0.00000 -0.00807 -0.00615 -0.01406 3.10621 D83 3.14003 -0.00005 -0.00321 0.00386 0.00061 3.14064 D84 -0.03249 -0.00000 -0.01282 -0.00479 -0.01749 -0.04997 D85 -2.82929 0.00069 -0.00098 0.02990 0.02911 -2.80019 D86 1.39648 0.00080 -0.00513 0.02698 0.02189 1.41837 D87 -0.80210 0.00053 -0.00026 0.03392 0.03351 -0.76859 D88 -0.73295 0.00029 0.00228 0.03373 0.03653 -0.69642 D89 -2.79037 0.00041 -0.00187 0.03081 0.02932 -2.76105 D90 1.29424 0.00014 0.00300 0.03775 0.04094 1.33518 D91 1.31567 0.00044 0.00204 0.03537 0.03745 1.35312 D92 -0.74175 0.00055 -0.00211 0.03245 0.03023 -0.71151 D93 -2.94032 0.00028 0.00276 0.03938 0.04186 -2.89847 D94 2.77386 -0.00121 -0.04371 -0.03732 -0.08128 2.69258 D95 0.62650 0.00033 -0.04644 -0.03638 -0.08362 0.54289 D96 -1.39673 0.00004 -0.04762 -0.03908 -0.08680 -1.48353 D97 -2.72551 -0.00005 0.01527 -0.01085 0.00451 -2.72101 D98 1.40000 0.00035 0.01618 -0.01265 0.00354 1.40354 D99 -0.73501 0.00062 0.01868 -0.00070 0.01785 -0.71716 D100 -0.62693 -0.00010 0.01778 -0.01024 0.00766 -0.61927 D101 -2.78460 0.00030 0.01869 -0.01204 0.00669 -2.77791 D102 1.36358 0.00056 0.02119 -0.00009 0.02099 1.38457 D103 1.42221 0.00010 0.01610 -0.00873 0.00742 1.42963 D104 -0.73547 0.00050 0.01701 -0.01053 0.00646 -0.72901 D105 -2.87048 0.00076 0.01951 0.00142 0.02076 -2.84971 D106 2.62371 0.00070 -0.02955 -0.01442 -0.04402 2.57969 D107 0.49211 0.00067 -0.02851 -0.01123 -0.03992 0.45218 D108 -1.54777 0.00035 -0.02997 -0.01598 -0.04598 -1.59374 D109 0.56371 -0.00019 0.03949 -0.01694 0.02224 0.58595 D110 -1.43332 0.00080 0.05395 -0.01292 0.04094 -1.39239 D111 2.68072 -0.00014 0.05188 -0.01168 0.03991 2.72063 D112 2.66853 0.00020 0.03435 -0.01807 0.01609 2.68462 D113 0.67150 0.00118 0.04881 -0.01405 0.03479 0.70628 D114 -1.49765 0.00024 0.04674 -0.01281 0.03376 -1.46389 D115 -1.45030 -0.00065 0.04164 -0.02233 0.01935 -1.43095 D116 2.83585 0.00033 0.05611 -0.01831 0.03805 2.87390 D117 0.66670 -0.00061 0.05403 -0.01707 0.03702 0.70373 D118 -1.72828 -0.00124 -0.05805 -0.04461 -0.10314 -1.83142 D119 2.59056 0.00030 -0.05533 -0.04860 -0.10348 2.48708 D120 0.44432 0.00031 -0.06410 -0.04773 -0.11180 0.33251 D121 0.52525 -0.00035 -0.00079 0.02662 0.02571 0.55096 D122 -1.56037 0.00029 -0.00242 0.04227 0.03981 -1.52055 D123 2.61082 -0.00046 0.00574 0.03678 0.04247 2.65329 D124 2.64066 0.00128 0.01110 0.04890 0.05990 2.70056 D125 0.55504 0.00192 0.00947 0.06454 0.07400 0.62904 D126 -1.55695 0.00117 0.01764 0.05906 0.07665 -1.48030 D127 -1.49489 -0.00012 -0.00659 0.02465 0.01796 -1.47693 D128 2.70269 0.00052 -0.00821 0.04029 0.03206 2.73475 D129 0.59069 -0.00024 -0.00005 0.03481 0.03471 0.62540 D130 1.87154 -0.00228 -0.22965 -0.20366 -0.43323 1.43831 D131 -0.14788 -0.00214 -0.23529 -0.20966 -0.44448 -0.59236 D132 -2.27527 -0.00194 -0.22334 -0.20294 -0.42683 -2.70210 D133 1.87159 -0.00025 -0.06780 0.00410 -0.06369 1.80791 D134 -0.21685 -0.00045 -0.06698 -0.00447 -0.07149 -0.28834 D135 -2.31502 -0.00093 -0.06795 -0.00297 -0.07067 -2.38569 D136 -2.39847 0.00098 -0.08146 0.00429 -0.07731 -2.47578 D137 1.79627 0.00078 -0.08064 -0.00428 -0.08512 1.71116 D138 -0.30190 0.00030 -0.08161 -0.00279 -0.08429 -0.38619 D139 -0.28508 0.00135 -0.08736 0.00388 -0.08340 -0.36848 D140 -2.37352 0.00115 -0.08654 -0.00469 -0.09121 -2.46473 D141 1.81149 0.00067 -0.08751 -0.00319 -0.09038 1.72111 D142 -0.74382 0.00008 -0.07130 -0.03656 -0.10859 -0.85241 D143 -2.68555 -0.00027 -0.06313 -0.04059 -0.10296 -2.78851 D144 1.47145 -0.00057 -0.06008 -0.04104 -0.10115 1.37030 D145 1.84248 -0.00019 -0.01381 -0.03075 -0.04453 1.79794 D146 -0.25730 0.00035 -0.01592 -0.03442 -0.05036 -0.30766 D147 -2.32738 0.00013 -0.01715 -0.03219 -0.04926 -2.37664 D148 -2.43934 -0.00076 -0.01751 -0.04524 -0.06278 -2.50212 D149 1.74407 -0.00022 -0.01962 -0.04891 -0.06860 1.67546 D150 -0.32602 -0.00044 -0.02086 -0.04667 -0.06750 -0.39352 D151 -0.25543 -0.00027 -0.01922 -0.03940 -0.05862 -0.31404 D152 -2.35520 0.00027 -0.02133 -0.04307 -0.06444 -2.41965 D153 1.85790 0.00005 -0.02257 -0.04083 -0.06334 1.79456 D154 -2.99291 0.00000 0.01405 0.02103 0.03492 -2.95799 D155 1.32471 0.00065 0.01174 0.03388 0.04576 1.37047 D156 -0.86392 0.00051 0.00960 0.02673 0.03635 -0.82758 D157 -1.05630 -0.00082 0.01313 -0.00798 0.00597 -1.05033 D158 2.12330 -0.00087 0.02498 0.00277 0.02859 2.15189 D159 1.01144 0.00010 0.00940 -0.00133 0.00720 1.01864 D160 -2.09214 0.00004 0.02125 0.00942 0.02982 -2.06232 D161 3.10180 0.00005 0.00754 -0.00511 0.00246 3.10425 D162 -0.00178 -0.00000 0.01939 0.00565 0.02507 0.02329 D163 -0.25706 0.00031 0.07091 0.02570 0.09675 -0.16031 D164 -2.41961 -0.00013 0.07700 0.02363 0.10065 -2.31896 D165 1.82353 0.00026 0.07869 0.02811 0.10647 1.93000 D166 -2.22808 -0.00009 0.02079 0.01292 0.03390 -2.19418 D167 1.21219 -0.00038 0.02085 0.00535 0.02639 1.23858 D168 -0.15263 0.00024 0.02058 0.01368 0.03406 -0.11857 D169 -2.99554 -0.00005 0.02064 0.00611 0.02655 -2.96899 D170 1.93451 0.00017 0.01882 0.01334 0.03217 1.96667 D171 -0.90841 -0.00012 0.01888 0.00577 0.02466 -0.88375 D172 -0.14619 -0.00044 0.02718 0.02874 0.05600 -0.09019 D173 -2.27521 0.00015 0.02856 0.02816 0.05675 -2.21846 D174 1.92632 -0.00031 0.03231 0.02806 0.06032 1.98664 D175 -0.03545 0.00027 -0.00022 0.00456 0.00433 -0.03112 D176 3.11046 0.00020 -0.00059 0.00516 0.00457 3.11502 D177 3.12202 0.00021 0.00247 0.00352 0.00600 3.12802 D178 -0.01525 0.00014 0.00211 0.00412 0.00624 -0.00902 D179 3.10999 0.00006 -0.00535 -0.00168 -0.00703 3.10296 D180 0.04674 0.00008 0.00200 0.00351 0.00551 0.05225 D181 -0.03581 0.00012 -0.00499 -0.00227 -0.00726 -0.04307 D182 -3.09906 0.00014 0.00236 0.00292 0.00528 -3.09377 D183 -3.05540 0.00038 -0.00429 -0.00278 -0.00707 -3.06247 D184 0.96092 -0.00072 0.00116 -0.00273 -0.00156 0.95936 D185 -0.83400 -0.00001 -0.00549 -0.00485 -0.01035 -0.84435 D186 0.49060 -0.00073 -0.07359 -0.05824 -0.13180 0.35880 D187 -1.77891 -0.00173 -0.06860 -0.05804 -0.12666 -1.90557 D188 2.69422 -0.00042 -0.07816 -0.06181 -0.13998 2.55424 D189 3.08757 0.00022 -0.03897 -0.02746 -0.06647 3.02111 D190 0.85201 -0.00040 -0.03711 -0.02842 -0.06554 0.78647 D191 -1.33387 -0.00023 -0.03651 -0.02694 -0.06342 -1.39729 D192 1.86757 0.00132 0.05386 0.04593 0.09979 1.96735 D193 -0.38695 0.00030 0.06194 0.04805 0.11000 -0.27695 D194 -2.65809 0.00086 0.06386 0.05347 0.11732 -2.54077 D195 -1.67712 -0.00129 -0.03631 -0.03577 -0.07207 -1.74920 D196 0.54566 -0.00130 -0.03699 -0.03671 -0.07370 0.47196 D197 2.76748 -0.00053 -0.04112 -0.03798 -0.07910 2.68838 D198 2.74703 -0.00175 -0.03734 -0.03408 -0.07132 2.67571 D199 -1.39441 -0.00037 -0.04167 -0.03306 -0.07472 -1.46913 D200 0.83965 -0.00012 -0.03985 -0.03274 -0.07268 0.76696 Item Value Threshold Converged? Maximum Force 0.005045 0.002500 NO RMS Force 0.001082 0.001667 YES Maximum Displacement 1.750038 0.010000 NO RMS Displacement 0.321320 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H29N7O14P2)] Deg. of freedom 213 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 9.291874 2.293958 -2.094480 2 6 0 6.877432 0.882420 1.241022 3 6 0 -9.541266 -0.772501 -1.029893 4 6 0 -8.217870 -1.490583 -0.939959 5 6 0 -7.068996 -0.877178 -0.623776 6 6 0 -8.141502 1.237141 -0.540938 7 6 0 3.020065 -1.396612 0.310082 8 6 0 -3.185515 -0.839080 1.324781 9 6 0 8.257761 2.235507 0.364293 10 6 0 9.165328 3.255171 0.005082 11 6 0 7.957410 1.303067 -0.631850 12 6 0 4.366912 -1.706912 -0.295892 13 6 0 -3.797272 0.476686 0.904798 14 6 0 5.369244 -2.351935 0.677995 15 6 0 -4.713336 1.083586 1.985167 16 6 0 6.689902 -2.068952 -0.033782 17 6 0 -5.634466 1.974014 1.144664 18 6 0 6.442831 -0.698235 -0.713461 19 6 0 -5.727478 1.210085 -0.204603 20 6 0 -9.349181 0.722014 -0.857361 21 6 0 -10.457098 1.687212 -0.999777 22 7 0 9.555371 4.213912 0.871356 23 7 0 -11.671244 1.166859 -1.335211 24 7 0 9.670761 3.261460 -1.242257 25 7 0 8.451097 1.277329 -1.874775 26 7 0 7.584029 1.948225 1.535465 27 7 0 7.068775 0.421877 -0.047846 28 7 0 -7.003336 0.488943 -0.344254 29 8 0 5.177499 -3.748506 0.837728 30 8 0 -4.017975 1.759244 3.005174 31 8 0 6.859978 -3.028106 -1.079264 32 8 0 -4.960833 3.227099 1.027065 33 8 0 0.075938 0.090656 -1.682015 34 8 0 -1.802566 -3.726526 -0.411376 35 8 0 -10.317765 2.901744 -0.834887 36 8 0 0.410595 0.227029 0.878494 37 8 0 -1.115326 -2.904931 1.947029 38 8 0 5.016686 -0.503300 -0.712168 39 8 0 -4.650995 0.297042 -0.238322 40 8 0 2.142678 -0.918070 -0.728484 41 8 0 -2.292498 -1.284787 0.280366 42 8 0 -0.016402 -2.081884 -0.328086 43 15 0 0.635828 -0.557164 -0.341067 44 15 0 -1.310525 -2.517974 0.537408 45 1 0 9.737636 2.338681 -3.079291 46 1 0 6.201879 0.396650 1.925331 47 1 0 -10.010848 -0.996208 -2.004198 48 1 0 -10.243952 -1.167922 -0.274466 49 1 0 -8.196856 -2.549677 -1.140587 50 1 0 -6.133005 -1.400673 -0.572756 51 1 0 -8.052297 2.305318 -0.420978 52 1 0 2.608653 -2.318799 0.737033 53 1 0 3.105560 -0.629320 1.085175 54 1 0 -3.965316 -1.592045 1.481233 55 1 0 -2.622264 -0.698118 2.250782 56 1 0 4.229470 -2.381791 -1.150604 57 1 0 -3.000589 1.189767 0.660932 58 1 0 5.331463 -1.823266 1.640946 59 1 0 -5.322062 0.298684 2.452485 60 1 0 7.575478 -2.049420 0.609838 61 1 0 -6.620438 2.107583 1.602852 62 1 0 6.834123 -0.705199 -1.732792 63 1 0 -5.630490 1.915988 -1.042732 64 1 0 10.161214 4.943377 0.544880 65 1 0 9.105111 4.300780 1.762685 66 1 0 -12.447119 1.799199 -1.404507 67 1 0 -11.836460 0.184118 -1.439298 68 1 0 4.762182 -3.929826 1.691769 69 1 0 -3.834486 2.647050 2.649134 70 1 0 6.687723 -3.899590 -0.676549 71 1 0 -5.570476 3.879083 0.647618 72 1 0 0.174296 -0.474113 -2.459220 73 1 0 -2.196658 -4.420318 0.130131 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1430663 0.0184447 0.0172363 726 basis functions, 1396 primitive gaussians, 726 cartesian basis functions 173 alpha electrons 173 beta electrons nuclear repulsion energy 5753.0899094562 Hartrees. NAtoms= 73 NActive= 73 NUniq= 73 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 1.94D+04 ExpMxC= 2.91D+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) = -2936.88866889 A.U. after 15 cycles Convg = 0.8409D-08 -V/T = 2.0077 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.007796236 RMS 0.001465677 Step number 12 out of a maximum of 421 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 6.78D-01 RLast= 1.00D+00 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00221 0.00230 0.00282 0.00346 0.00603 Eigenvalues --- 0.00835 0.00944 0.01171 0.01256 0.01319 Eigenvalues --- 0.01369 0.01400 0.01432 0.01847 0.01859 Eigenvalues --- 0.01983 0.02100 0.02136 0.02184 0.02231 Eigenvalues --- 0.02283 0.02327 0.02338 0.02359 0.02389 Eigenvalues --- 0.02403 0.02488 0.02564 0.02601 0.02608 Eigenvalues --- 0.02711 0.02743 0.02890 0.02905 0.03014 Eigenvalues --- 0.03041 0.03098 0.03215 0.03237 0.03652 Eigenvalues --- 0.03668 0.03726 0.04234 0.04342 0.04539 Eigenvalues --- 0.04828 0.04880 0.05050 0.05078 0.05127 Eigenvalues --- 0.05292 0.05344 0.05390 0.05408 0.05452 Eigenvalues --- 0.05460 0.05510 0.05565 0.05612 0.05642 Eigenvalues --- 0.05680 0.05797 0.05815 0.05827 0.05888 Eigenvalues --- 0.06236 0.06464 0.06870 0.06969 0.07122 Eigenvalues --- 0.07829 0.07948 0.08173 0.08366 0.09681 Eigenvalues --- 0.09928 0.10008 0.11164 0.11603 0.11647 Eigenvalues --- 0.12666 0.13248 0.13600 0.13827 0.13876 Eigenvalues --- 0.13971 0.14442 0.14738 0.15549 0.15587 Eigenvalues --- 0.15804 0.15993 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16002 0.16005 Eigenvalues --- 0.16007 0.16049 0.16082 0.16294 0.16474 Eigenvalues --- 0.16616 0.16711 0.16869 0.17485 0.18849 Eigenvalues --- 0.19304 0.19738 0.19818 0.21105 0.21455 Eigenvalues --- 0.21962 0.22028 0.22094 0.22121 0.22147 Eigenvalues --- 0.23172 0.23359 0.23592 0.23844 0.24015 Eigenvalues --- 0.24484 0.24890 0.24997 0.24998 0.24999 Eigenvalues --- 0.25007 0.25019 0.25026 0.25061 0.25101 Eigenvalues --- 0.25222 0.25610 0.26323 0.27565 0.27740 Eigenvalues --- 0.27795 0.28151 0.28342 0.28552 0.33862 Eigenvalues --- 0.33997 0.34108 0.34151 0.34155 0.34189 Eigenvalues --- 0.34205 0.34224 0.34246 0.34258 0.34296 Eigenvalues --- 0.34345 0.34494 0.34508 0.34734 0.37149 Eigenvalues --- 0.37591 0.38383 0.39055 0.39761 0.39808 Eigenvalues --- 0.40399 0.40540 0.41250 0.41562 0.41650 Eigenvalues --- 0.42237 0.43205 0.44030 0.44655 0.48398 Eigenvalues --- 0.48506 0.49430 0.49590 0.50369 0.50533 Eigenvalues --- 0.50887 0.51130 0.51191 0.51407 0.51657 Eigenvalues --- 0.51898 0.52119 0.53124 0.53405 0.55207 Eigenvalues --- 0.55416 0.55832 0.56218 0.57093 0.57612 Eigenvalues --- 0.58518 0.61061 0.61174 0.61203 0.64153 Eigenvalues --- 0.66391 0.71456 0.74581 0.76948 0.85439 Eigenvalues --- 0.93303 0.93921 0.95227 0.96877 0.98369 Eigenvalues --- 0.99238 0.99748 1.049901000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.189 < 0.840 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 0.98890 0.01110 Cosine: 1.000 > 0.970 Length: 1.000 GDIIS step was calculated using 2 of the last 12 vectors. Iteration 1 RMS(Cart)= 0.21304430 RMS(Int)= 0.00468339 Iteration 2 RMS(Cart)= 0.01431914 RMS(Int)= 0.00012932 Iteration 3 RMS(Cart)= 0.00003887 RMS(Int)= 0.00012846 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012846 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.53949 -0.00068 -0.00000 -0.00055 -0.00055 2.53893 R2 2.52737 -0.00105 -0.00000 -0.00041 -0.00041 2.52696 R3 2.04454 0.00399 0.00004 0.00322 0.00325 2.04779 R4 2.47973 -0.00195 -0.00001 -0.00173 -0.00174 2.47799 R5 2.61158 0.00311 0.00002 0.00269 0.00271 2.61429 R6 2.03585 0.00300 0.00003 0.00201 0.00203 2.03788 R7 2.85036 0.00279 0.00003 0.00196 0.00198 2.85234 R8 2.86606 0.00204 0.00001 0.00153 0.00153 2.86759 R9 2.08712 0.00037 0.00000 0.00018 0.00019 2.08730 R10 2.08795 0.00094 -0.00000 0.00152 0.00152 2.08947 R11 2.53262 -0.00014 -0.00001 -0.00033 -0.00034 2.53228 R12 2.03738 0.00530 0.00005 0.00314 0.00319 2.04057 R13 2.63800 0.00432 0.00005 0.00197 0.00203 2.64003 R14 2.02891 0.00519 0.00004 0.00331 0.00335 2.03226 R15 2.55216 0.00065 -0.00001 0.00118 0.00118 2.55334 R16 2.60063 0.00072 0.00001 -0.00050 -0.00048 2.60015 R17 2.03823 0.00498 0.00005 0.00261 0.00266 2.04089 R18 2.85185 0.00094 -0.00001 0.00279 0.00278 2.85463 R19 2.72372 0.00253 0.00005 -0.00094 -0.00089 2.72283 R20 2.07180 0.00049 -0.00000 0.00075 0.00075 2.07254 R21 2.06734 0.00026 0.00001 0.00031 0.00032 2.06766 R22 2.85460 -0.00098 0.00001 -0.00146 -0.00146 2.85314 R23 2.72994 0.00187 0.00005 -0.00281 -0.00276 2.72718 R24 2.06968 0.00035 0.00001 0.00025 0.00026 2.06994 R25 2.06543 0.00009 0.00000 0.00001 0.00002 2.06545 R26 2.66741 0.00003 -0.00000 0.00003 0.00003 2.66744 R27 2.64018 -0.00002 -0.00000 -0.00031 -0.00032 2.63987 R28 2.61035 0.00299 0.00003 0.00168 0.00170 2.61205 R29 2.55060 0.00412 0.00001 0.00287 0.00288 2.55349 R30 2.54332 -0.00073 0.00000 -0.00021 -0.00021 2.54311 R31 2.52775 -0.00056 -0.00001 0.00068 0.00067 2.52843 R32 2.60976 0.00302 0.00001 0.00286 0.00288 2.61264 R33 2.90869 -0.00012 -0.00002 0.00303 0.00291 2.91160 R34 2.70183 -0.00142 -0.00004 -0.00202 -0.00191 2.69991 R35 2.07430 0.00044 0.00002 0.00021 0.00023 2.07453 R36 2.91208 0.00040 -0.00006 0.00015 0.00019 2.91227 R37 2.71742 -0.00068 -0.00004 -0.00016 -0.00001 2.71741 R38 2.07238 0.00068 -0.00000 0.00166 0.00166 2.07404 R39 2.88506 0.00377 0.00010 0.01136 0.01128 2.89634 R40 2.68094 0.00048 0.00000 0.00025 0.00025 2.68119 R41 2.07715 0.00015 -0.00001 0.00068 0.00067 2.07781 R42 2.89553 0.00399 0.00003 0.00835 0.00820 2.90373 R43 2.65939 -0.00281 0.00003 -0.00466 -0.00463 2.65476 R44 2.07440 -0.00084 0.00006 -0.00321 -0.00315 2.07125 R45 2.92869 -0.00206 0.00014 -0.01033 -0.01021 2.91848 R46 2.70035 -0.00584 -0.00010 -0.00785 -0.00795 2.69240 R47 2.06912 0.00140 0.00001 0.00258 0.00259 2.07171 R48 2.93532 -0.00091 0.00008 -0.00417 -0.00425 2.93107 R49 2.69763 -0.00179 -0.00008 -0.00184 -0.00193 2.69571 R50 2.07002 -0.00007 0.00002 -0.00109 -0.00107 2.06895 R51 2.73162 0.00200 -0.00007 0.00575 0.00568 2.73730 R52 2.72008 -0.00256 -0.00000 -0.00816 -0.00798 2.71211 R53 2.06335 0.00067 0.00002 0.00119 0.00121 2.06455 R54 2.78205 0.00050 -0.00004 0.00080 0.00077 2.78281 R55 2.66820 0.00009 0.00001 0.00212 0.00219 2.67039 R56 2.07884 0.00034 0.00001 0.00002 0.00003 2.07887 R57 2.78974 0.00506 0.00009 0.00088 0.00098 2.79072 R58 2.57546 0.00780 0.00006 0.00356 0.00362 2.57908 R59 2.33111 0.00114 -0.00002 0.00031 0.00029 2.33140 R60 1.89515 0.00526 0.00003 0.00286 0.00289 1.89805 R61 1.89421 0.00524 0.00003 0.00278 0.00282 1.89703 R62 1.89599 0.00532 0.00004 0.00277 0.00281 1.89880 R63 1.89342 0.00508 0.00003 0.00248 0.00251 1.89593 R64 1.82704 0.00023 0.00000 0.00097 0.00097 1.82800 R65 1.84055 0.00053 -0.00006 0.00166 0.00159 1.84215 R66 1.84317 -0.00183 0.00001 -0.00343 -0.00342 1.83976 R67 1.83287 -0.00098 0.00001 -0.00132 -0.00132 1.83155 R68 3.00656 0.00400 0.00012 -0.00486 -0.00475 3.00181 R69 1.82502 0.00625 0.00006 0.00115 0.00120 1.82622 R70 3.04879 0.00109 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-0.00005 -0.03103 -0.03104 -2.75205 D98 1.40354 -0.00012 -0.00004 -0.03515 -0.03515 1.36839 D99 -0.71716 0.00071 -0.00020 -0.02043 -0.02067 -0.73783 D100 -0.61927 -0.00014 -0.00008 -0.03647 -0.03644 -0.65571 D101 -2.77791 -0.00027 -0.00007 -0.04060 -0.04055 -2.81845 D102 1.38457 0.00055 -0.00023 -0.02587 -0.02607 1.35851 D103 1.42963 0.00018 -0.00008 -0.03412 -0.03421 1.39542 D104 -0.72901 0.00005 -0.00007 -0.03825 -0.03831 -0.76732 D105 -2.84971 0.00087 -0.00023 -0.02352 -0.02383 -2.87355 D106 2.57969 0.00077 0.00049 -0.00967 -0.00919 2.57050 D107 0.45218 0.00068 0.00044 -0.00576 -0.00542 0.44676 D108 -1.59374 0.00019 0.00051 -0.01108 -0.01056 -1.60431 D109 0.58595 -0.00000 -0.00025 -0.06304 -0.06334 0.52261 D110 -1.39239 0.00032 -0.00045 -0.06482 -0.06536 -1.45775 D111 2.72063 -0.00032 -0.00044 -0.07013 -0.07066 2.64996 D112 2.68462 0.00047 -0.00018 -0.05962 -0.05984 2.62478 D113 0.70628 0.00079 -0.00039 -0.06140 -0.06186 0.64442 D114 -1.46389 0.00015 -0.00037 -0.06671 -0.06716 -1.53105 D115 -1.43095 -0.00040 -0.00021 -0.07679 -0.07691 -1.50786 D116 2.87390 -0.00008 -0.00042 -0.07857 -0.07893 2.79497 D117 0.70373 -0.00072 -0.00041 -0.08388 -0.08423 0.61950 D118 -1.83142 -0.00130 0.00114 -0.02814 -0.02735 -1.85877 D119 2.48708 0.00021 0.00115 -0.03920 -0.03768 2.44940 D120 0.33251 0.00037 0.00124 -0.02779 -0.02657 0.30595 D121 0.55096 -0.00025 -0.00029 0.06202 0.06165 0.61260 D122 -1.52055 0.00121 -0.00044 0.08896 0.08846 -1.43209 D123 2.65329 -0.00041 -0.00047 0.07092 0.07030 2.72359 D124 2.70056 0.00085 -0.00066 0.08032 0.07962 2.78018 D125 0.62904 0.00231 -0.00082 0.10726 0.10644 0.73548 D126 -1.48030 0.00069 -0.00085 0.08922 0.08828 -1.39202 D127 -1.47693 0.00021 -0.00020 0.06891 0.06880 -1.40812 D128 2.73475 0.00167 -0.00036 0.09586 0.09562 2.83037 D129 0.62540 0.00006 -0.00039 0.07781 0.07746 0.70287 D130 1.43831 0.00019 0.00481 -0.07231 -0.06767 1.37064 D131 -0.59236 0.00040 0.00493 -0.07187 -0.06675 -0.65911 D132 -2.70210 -0.00026 0.00474 -0.08060 -0.07588 -2.77797 D133 1.80791 -0.00052 0.00071 0.06228 0.06305 1.87096 D134 -0.28834 -0.00053 0.00079 0.04680 0.04771 -0.24063 D135 -2.38569 -0.00098 0.00078 0.04894 0.04984 -2.33585 D136 -2.47578 0.00087 0.00086 0.07931 0.08011 -2.39568 D137 1.71116 0.00087 0.00094 0.06384 0.06477 1.77592 D138 -0.38619 0.00041 0.00094 0.06597 0.06689 -0.31930 D139 -0.36848 0.00156 0.00093 0.08526 0.08623 -0.28225 D140 -2.46473 0.00156 0.00101 0.06978 0.07089 -2.39383 D141 1.72111 0.00110 0.00100 0.07192 0.07302 1.79413 D142 -0.85241 0.00063 0.00121 -0.01817 -0.01733 -0.86974 D143 -2.78851 0.00070 0.00114 -0.03371 -0.03225 -2.82076 D144 1.37030 -0.00021 0.00112 -0.03334 -0.03216 1.33813 D145 1.79794 -0.00076 0.00049 -0.07245 -0.07196 1.72598 D146 -0.30766 0.00018 0.00056 -0.06813 -0.06752 -0.37518 D147 -2.37664 -0.00001 0.00055 -0.06287 -0.06225 -2.43889 D148 -2.50212 -0.00111 0.00070 -0.09185 -0.09114 -2.59326 D149 1.67546 -0.00017 0.00076 -0.08752 -0.08670 1.58876 D150 -0.39352 -0.00036 0.00075 -0.08227 -0.08143 -0.47495 D151 -0.31404 -0.00058 0.00065 -0.07865 -0.07794 -0.39199 D152 -2.41965 0.00037 0.00072 -0.07433 -0.07351 -2.49315 D153 1.79456 0.00017 0.00070 -0.06907 -0.06823 1.72633 D154 -2.95799 -0.00043 -0.00039 0.00519 0.00445 -2.95354 D155 1.37047 0.00058 -0.00051 0.02988 0.02968 1.40015 D156 -0.82758 0.00053 -0.00040 0.01836 0.01801 -0.80957 D157 -1.05033 -0.00103 -0.00007 -0.03994 -0.03988 -1.09021 D158 2.15189 -0.00121 -0.00032 -0.03621 -0.03639 2.11550 D159 1.01864 0.00017 -0.00008 -0.02285 -0.02307 0.99558 D160 -2.06232 -0.00002 -0.00033 -0.01911 -0.01958 -2.08190 D161 3.10425 0.00006 -0.00003 -0.02727 -0.02729 3.07696 D162 0.02329 -0.00013 -0.00028 -0.02354 -0.02381 -0.00051 D163 -0.16031 0.00037 -0.00107 -0.01152 -0.01256 -0.17286 D164 -2.31896 -0.00081 -0.00112 -0.02230 -0.02343 -2.34240 D165 1.93000 -0.00026 -0.00118 -0.01564 -0.01684 1.91316 D166 -2.19418 0.00005 -0.00038 0.01507 0.01491 -2.17927 D167 1.23858 -0.00034 -0.00029 -0.00767 -0.00777 1.23081 D168 -0.11857 0.00021 -0.00038 0.00971 0.00911 -0.10945 D169 -2.96899 -0.00017 -0.00029 -0.01303 -0.01357 -2.98256 D170 1.96667 0.00007 -0.00036 0.00794 0.00762 1.97429 D171 -0.88375 -0.00031 -0.00027 -0.01480 -0.01506 -0.89881 D172 -0.09019 -0.00019 -0.00062 0.04722 0.04675 -0.04344 D173 -2.21846 0.00026 -0.00063 0.04772 0.04718 -2.17128 D174 1.98664 -0.00022 -0.00067 0.04459 0.04395 2.03059 D175 -0.03112 0.00027 -0.00005 0.01904 0.01899 -0.01213 D176 3.11502 0.00020 -0.00005 0.01659 0.01654 3.13156 D177 3.12802 0.00018 -0.00007 0.01459 0.01453 -3.14064 D178 -0.00902 0.00011 -0.00007 0.01214 0.01207 0.00305 D179 3.10296 0.00010 0.00008 0.00061 0.00069 3.10365 D180 0.05225 0.00013 -0.00006 0.00456 0.00450 0.05675 D181 -0.04307 0.00017 0.00008 0.00301 0.00309 -0.03998 D182 -3.09377 0.00020 -0.00006 0.00696 0.00690 -3.08688 D183 -3.06247 0.00058 0.00008 -0.00172 -0.00165 -3.06412 D184 0.95936 -0.00103 0.00002 -0.00217 -0.00215 0.95721 D185 -0.84435 0.00004 0.00011 -0.00623 -0.00611 -0.85046 D186 0.35880 -0.00023 0.00146 -0.03957 -0.03812 0.32069 D187 -1.90557 -0.00158 0.00141 -0.04103 -0.03963 -1.94521 D188 2.55424 -0.00004 0.00155 -0.04371 -0.04213 2.51211 D189 3.02111 0.00068 0.00074 -0.01488 -0.01414 3.00697 D190 0.78647 -0.00026 0.00073 -0.01406 -0.01333 0.77314 D191 -1.39729 -0.00031 0.00070 -0.01492 -0.01421 -1.41150 D192 1.96735 0.00169 -0.00111 0.03751 0.03641 2.00376 D193 -0.27695 0.00012 -0.00122 0.03718 0.03596 -0.24098 D194 -2.54077 0.00089 -0.00130 0.04538 0.04408 -2.49669 D195 -1.74920 -0.00146 0.00080 -0.03493 -0.03413 -1.78333 D196 0.47196 -0.00161 0.00082 -0.03897 -0.03815 0.43381 D197 2.68838 -0.00039 0.00088 -0.03639 -0.03551 2.65287 D198 2.67571 -0.00193 0.00079 -0.02959 -0.02878 2.64693 D199 -1.46913 -0.00005 0.00083 -0.02412 -0.02331 -1.49244 D200 0.76696 0.00032 0.00081 -0.02334 -0.02254 0.74443 Item Value Threshold Converged? Maximum Force 0.007796 0.002500 NO RMS Force 0.001466 0.001667 YES Maximum Displacement 0.841949 0.010000 NO RMS Displacement 0.218377 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H29N7O14P2)] Deg. of freedom 213 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 9.392845 2.170576 -1.961934 2 6 0 6.693578 1.074562 1.272225 3 6 0 -9.641613 -0.708665 -0.650899 4 6 0 -8.332128 -1.459330 -0.646025 5 6 0 -7.142099 -0.862757 -0.492395 6 6 0 -8.147994 1.286305 -0.448919 7 6 0 2.993859 -1.419428 0.297686 8 6 0 -3.166456 -0.894415 1.109985 9 6 0 8.137178 2.352706 0.383993 10 6 0 9.067086 3.343745 0.002446 11 6 0 7.937541 1.316593 -0.531488 12 6 0 4.373515 -1.749331 -0.221580 13 6 0 -3.745129 0.431946 0.679343 14 6 0 5.312432 -2.334182 0.850941 15 6 0 -4.582039 1.108318 1.782573 16 6 0 6.689780 -2.005908 0.264212 17 6 0 -5.468904 2.040788 0.942886 18 6 0 6.451619 -0.710519 -0.542262 19 6 0 -5.710895 1.203373 -0.340061 20 6 0 -9.394431 0.787739 -0.602155 21 6 0 -10.485352 1.778267 -0.700340 22 7 0 9.368500 4.395680 0.795196 23 7 0 -11.743983 1.273378 -0.853933 24 7 0 9.685435 3.228598 -1.187278 25 7 0 8.541788 1.168880 -1.716086 26 7 0 7.351372 2.184041 1.508557 27 7 0 7.005780 0.484322 0.060611 28 7 0 -7.013989 0.517725 -0.320379 29 8 0 5.164820 -3.735022 1.021017 30 8 0 -3.836241 1.753781 2.782938 31 8 0 7.054374 -3.009239 -0.679359 32 8 0 -4.670488 3.193683 0.681564 33 8 0 0.153971 -0.045687 -1.908696 34 8 0 -1.803118 -3.802740 -0.616529 35 8 0 -10.299421 2.996933 -0.651839 36 8 0 0.334501 0.177771 0.658669 37 8 0 -1.137036 -2.995725 1.752234 38 8 0 5.029779 -0.561524 -0.668471 39 8 0 -4.669081 0.251039 -0.407584 40 8 0 2.167134 -1.000226 -0.805430 41 8 0 -2.289605 -1.373619 0.068727 42 8 0 -0.003382 -2.167446 -0.494372 43 15 0 0.639318 -0.643709 -0.519411 44 15 0 -1.315282 -2.604995 0.340954 45 1 0 9.924965 2.122491 -2.904707 46 1 0 5.959640 0.649920 1.938528 47 1 0 -10.216982 -0.978785 -1.554239 48 1 0 -10.272265 -1.032338 0.197679 49 1 0 -8.356380 -2.531555 -0.771561 50 1 0 -6.215807 -1.409095 -0.498462 51 1 0 -8.021595 2.358441 -0.418317 52 1 0 2.565089 -2.321089 0.751569 53 1 0 3.033471 -0.614920 1.038214 54 1 0 -3.962998 -1.626569 1.281149 55 1 0 -2.596421 -0.752720 2.031723 56 1 0 4.290757 -2.474036 -1.042011 57 1 0 -2.932574 1.100766 0.367866 58 1 0 5.166007 -1.803370 1.802659 59 1 0 -5.209993 0.363010 2.284109 60 1 0 7.475830 -1.876646 1.017401 61 1 0 -6.403321 2.307671 1.447184 62 1 0 6.920479 -0.792992 -1.525601 63 1 0 -5.663582 1.852046 -1.227296 64 1 0 9.986060 5.104536 0.441688 65 1 0 8.832803 4.569287 1.626237 66 1 0 -12.506915 1.926286 -0.889585 67 1 0 -11.946603 0.290771 -0.852812 68 1 0 4.703793 -3.911509 1.852911 69 1 0 -3.555335 2.602631 2.394580 70 1 0 6.915062 -3.863472 -0.233610 71 1 0 -5.229178 3.888855 0.302118 72 1 0 0.303797 -0.632158 -2.662035 73 1 0 -2.176685 -4.511403 -0.077656 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1440993 0.0186165 0.0172456 726 basis functions, 1396 primitive gaussians, 726 cartesian basis functions 173 alpha electrons 173 beta electrons nuclear repulsion energy 5760.1895503128 Hartrees. NAtoms= 73 NActive= 73 NUniq= 73 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 1.94D+04 ExpMxC= 2.91D+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) = -2936.89039375 A.U. after 14 cycles Convg = 0.4191D-08 -V/T = 2.0077 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.007106133 RMS 0.001223638 Step number 13 out of a maximum of 421 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.18D+00 RLast= 5.84D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00211 0.00241 0.00286 0.00425 0.00607 Eigenvalues --- 0.00844 0.00938 0.01176 0.01255 0.01316 Eigenvalues --- 0.01347 0.01400 0.01457 0.01842 0.01860 Eigenvalues --- 0.01977 0.02079 0.02102 0.02184 0.02230 Eigenvalues --- 0.02278 0.02326 0.02342 0.02360 0.02389 Eigenvalues --- 0.02403 0.02487 0.02525 0.02575 0.02601 Eigenvalues --- 0.02666 0.02720 0.02861 0.02898 0.03023 Eigenvalues --- 0.03057 0.03126 0.03212 0.03238 0.03528 Eigenvalues --- 0.03649 0.03728 0.04300 0.04333 0.04575 Eigenvalues --- 0.04803 0.04867 0.05052 0.05057 0.05196 Eigenvalues --- 0.05247 0.05343 0.05373 0.05427 0.05443 Eigenvalues --- 0.05463 0.05509 0.05541 0.05579 0.05611 Eigenvalues --- 0.05779 0.05813 0.05828 0.05849 0.05875 Eigenvalues --- 0.06239 0.06337 0.06851 0.07033 0.07128 Eigenvalues --- 0.07855 0.07864 0.08205 0.08330 0.09836 Eigenvalues --- 0.09951 0.09999 0.11150 0.11599 0.11644 Eigenvalues --- 0.12927 0.13104 0.13626 0.13807 0.13903 Eigenvalues --- 0.13980 0.14445 0.14761 0.15459 0.15617 Eigenvalues --- 0.15753 0.15907 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16002 0.16005 Eigenvalues --- 0.16011 0.16024 0.16086 0.16242 0.16438 Eigenvalues --- 0.16568 0.16759 0.16986 0.17373 0.19079 Eigenvalues --- 0.19231 0.19692 0.20029 0.20985 0.21455 Eigenvalues --- 0.21956 0.21980 0.22056 0.22101 0.22138 Eigenvalues --- 0.23205 0.23358 0.23594 0.23795 0.24133 Eigenvalues --- 0.24470 0.24626 0.24983 0.24995 0.24999 Eigenvalues --- 0.25000 0.25008 0.25015 0.25067 0.25101 Eigenvalues --- 0.25143 0.25857 0.25944 0.27474 0.27711 Eigenvalues --- 0.27813 0.28155 0.28440 0.28657 0.33850 Eigenvalues --- 0.33995 0.34116 0.34151 0.34155 0.34201 Eigenvalues --- 0.34217 0.34224 0.34234 0.34253 0.34293 Eigenvalues --- 0.34345 0.34495 0.34510 0.34740 0.37099 Eigenvalues --- 0.37554 0.38308 0.39070 0.39772 0.39812 Eigenvalues --- 0.40457 0.40513 0.40935 0.41549 0.41599 Eigenvalues --- 0.41687 0.43205 0.44022 0.44499 0.48395 Eigenvalues --- 0.48484 0.49377 0.49523 0.50267 0.50404 Eigenvalues --- 0.50591 0.51063 0.51151 0.51395 0.51438 Eigenvalues --- 0.51754 0.51967 0.53123 0.53400 0.54904 Eigenvalues --- 0.55369 0.55670 0.55884 0.56658 0.57383 Eigenvalues --- 0.58580 0.61058 0.61162 0.61203 0.63340 Eigenvalues --- 0.65269 0.71072 0.71959 0.76860 0.78631 Eigenvalues --- 0.92813 0.93862 0.95147 0.96099 0.98291 Eigenvalues --- 0.99190 0.99746 1.004181000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.963 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.22306 -0.22306 Cosine: 0.963 > 0.500 Length: 1.039 GDIIS step was calculated using 2 of the last 13 vectors. Iteration 1 RMS(Cart)= 0.15553472 RMS(Int)= 0.00236690 Iteration 2 RMS(Cart)= 0.00917151 RMS(Int)= 0.00013337 Iteration 3 RMS(Cart)= 0.00001312 RMS(Int)= 0.00013331 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013331 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.53893 -0.00039 -0.00012 -0.00106 -0.00113 2.53780 R2 2.52696 -0.00076 -0.00009 -0.00049 -0.00053 2.52644 R3 2.04779 0.00286 0.00073 0.00726 0.00799 2.05578 R4 2.47799 -0.00127 -0.00039 -0.00323 -0.00362 2.47436 R5 2.61429 0.00167 0.00061 0.00348 0.00409 2.61838 R6 2.03788 0.00245 0.00045 0.00588 0.00633 2.04421 R7 2.85234 0.00196 0.00044 0.00524 0.00567 2.85801 R8 2.86759 0.00140 0.00034 0.00258 0.00291 2.87051 R9 2.08730 0.00023 0.00004 0.00039 0.00044 2.08774 R10 2.08947 0.00049 0.00034 0.00119 0.00153 2.09100 R11 2.53228 -0.00013 -0.00008 -0.00073 -0.00081 2.53148 R12 2.04057 0.00414 0.00071 0.00947 0.01018 2.05074 R13 2.64003 0.00360 0.00045 0.00804 0.00850 2.64853 R14 2.03226 0.00377 0.00075 0.00800 0.00875 2.04101 R15 2.55334 0.00031 0.00026 0.00025 0.00052 2.55386 R16 2.60015 0.00062 -0.00011 0.00091 0.00081 2.60096 R17 2.04089 0.00393 0.00059 0.00868 0.00928 2.05017 R18 2.85463 0.00040 0.00062 0.00028 0.00090 2.85553 R19 2.72283 0.00276 -0.00020 0.00864 0.00844 2.73127 R20 2.07254 0.00039 0.00017 0.00059 0.00076 2.07330 R21 2.06766 0.00010 0.00007 0.00007 0.00014 2.06780 R22 2.85314 -0.00040 -0.00032 -0.00165 -0.00198 2.85116 R23 2.72718 0.00276 -0.00062 0.00767 0.00705 2.73424 R24 2.06994 0.00008 0.00006 -0.00023 -0.00017 2.06977 R25 2.06545 0.00021 0.00000 0.00009 0.00010 2.06554 R26 2.66744 -0.00006 0.00001 -0.00030 -0.00034 2.66709 R27 2.63987 0.00014 -0.00007 -0.00026 -0.00038 2.63949 R28 2.61205 0.00229 0.00038 0.00500 0.00538 2.61743 R29 2.55349 0.00295 0.00064 0.00514 0.00579 2.55928 R30 2.54311 -0.00056 -0.00005 -0.00017 -0.00022 2.54289 R31 2.52843 -0.00067 0.00015 0.00004 0.00019 2.52861 R32 2.61264 0.00182 0.00064 0.00481 0.00545 2.61808 R33 2.91160 -0.00070 0.00065 -0.00250 -0.00182 2.90978 R34 2.69991 -0.00137 -0.00043 -0.00396 -0.00427 2.69565 R35 2.07453 0.00055 0.00005 0.00139 0.00145 2.07598 R36 2.91227 -0.00001 0.00004 0.00054 0.00076 2.91303 R37 2.71741 0.00051 -0.00000 0.00203 0.00225 2.71966 R38 2.07404 -0.00005 0.00037 0.00026 0.00063 2.07467 R39 2.89634 0.00214 0.00252 0.00879 0.01118 2.90752 R40 2.68119 0.00115 0.00006 0.00264 0.00270 2.68389 R41 2.07781 0.00003 0.00015 -0.00038 -0.00023 2.07759 R42 2.90373 0.00004 0.00183 0.00082 0.00249 2.90622 R43 2.65476 -0.00140 -0.00103 -0.00459 -0.00562 2.64913 R44 2.07125 0.00011 -0.00070 -0.00075 -0.00145 2.06980 R45 2.91848 0.00020 -0.00228 0.00095 -0.00141 2.91707 R46 2.69240 -0.00462 -0.00177 -0.01286 -0.01464 2.67776 R47 2.07171 0.00090 0.00058 0.00283 0.00341 2.07512 R48 2.93107 -0.00064 -0.00095 -0.00475 -0.00592 2.92516 R49 2.69571 -0.00148 -0.00043 -0.00520 -0.00563 2.69008 R50 2.06895 0.00016 -0.00024 -0.00022 -0.00046 2.06849 R51 2.73730 0.00023 0.00127 0.00231 0.00358 2.74088 R52 2.71211 -0.00181 -0.00178 -0.00525 -0.00695 2.70515 R53 2.06455 0.00043 0.00027 0.00149 0.00176 2.06632 R54 2.78281 0.00039 0.00017 0.00314 0.00331 2.78613 R55 2.67039 0.00065 0.00049 0.00281 0.00330 2.67369 R56 2.07887 0.00017 0.00001 -0.00017 -0.00016 2.07871 R57 2.79072 0.00463 0.00022 0.01167 0.01189 2.80260 R58 2.57908 0.00637 0.00081 0.01057 0.01138 2.59047 R59 2.33140 0.00050 0.00006 -0.00158 -0.00152 2.32988 R60 1.89805 0.00388 0.00065 0.00678 0.00743 1.90547 R61 1.89703 0.00386 0.00063 0.00666 0.00729 1.90432 R62 1.89880 0.00395 0.00063 0.00699 0.00762 1.90642 R63 1.89593 0.00378 0.00056 0.00618 0.00674 1.90266 R64 1.82800 -0.00015 0.00022 -0.00030 -0.00008 1.82792 R65 1.84215 -0.00040 0.00036 -0.00110 -0.00074 1.84140 R66 1.83976 -0.00016 -0.00076 -0.00054 -0.00131 1.83845 R67 1.83155 -0.00031 -0.00029 -0.00102 -0.00132 1.83023 R68 3.00181 0.00598 -0.00106 0.00954 0.00848 3.01029 R69 1.82622 0.00557 0.00027 0.00825 0.00852 1.83474 R70 3.04085 0.00356 -0.00177 0.00743 0.00565 3.04650 R71 1.82448 0.00575 0.00049 0.00915 0.00964 1.83413 R72 2.77450 0.00282 0.00037 0.00329 0.00366 2.77816 R73 2.78768 0.00235 0.00018 0.00236 0.00254 2.79023 R74 3.01358 0.00530 -0.00103 0.00899 0.00796 3.02154 R75 3.01155 0.00405 -0.00151 0.00735 0.00584 3.01739 R76 3.12546 0.00043 -0.00189 0.00473 0.00284 3.12830 R77 3.05312 0.00711 -0.00048 0.01291 0.01242 3.06555 A1 2.24273 0.00178 0.00062 0.00548 0.00569 2.24841 A2 2.01488 -0.00089 -0.00042 -0.00272 -0.00374 2.01114 A3 2.02554 -0.00088 -0.00018 -0.00227 -0.00306 2.02249 A4 1.98846 0.00030 0.00006 0.00149 0.00153 1.98999 A5 2.16907 0.00070 0.00050 0.00569 0.00619 2.17526 A6 2.12553 -0.00100 -0.00059 -0.00710 -0.00769 2.11784 A7 1.92731 -0.00104 -0.00053 -0.00580 -0.00633 1.92097 A8 1.91021 0.00055 0.00088 0.00354 0.00441 1.91462 A9 1.92491 0.00037 -0.00002 0.00185 0.00184 1.92675 A10 1.93080 0.00020 -0.00036 0.00024 -0.00011 1.93069 A11 1.93577 0.00036 0.00036 0.00200 0.00236 1.93813 A12 1.83274 -0.00038 -0.00030 -0.00148 -0.00178 1.83096 A13 2.15245 0.00084 0.00030 0.00442 0.00472 2.15718 A14 2.06459 -0.00027 0.00008 -0.00117 -0.00109 2.06350 A15 2.06614 -0.00057 -0.00037 -0.00326 -0.00363 2.06251 A16 2.13586 -0.00038 0.00000 -0.00132 -0.00130 2.13456 A17 2.13898 0.00116 0.00072 0.00828 0.00899 2.14797 A18 2.00833 -0.00078 -0.00072 -0.00696 -0.00769 2.00064 A19 2.17095 0.00012 -0.00024 0.00105 0.00083 2.17178 A20 2.06858 0.00000 -0.00007 -0.00023 -0.00031 2.06827 A21 2.04364 -0.00012 0.00032 -0.00081 -0.00050 2.04313 A22 1.90118 0.00015 0.00052 -0.00058 -0.00006 1.90111 A23 1.89629 0.00056 0.00034 0.00428 0.00462 1.90090 A24 1.93924 -0.00011 0.00029 0.00120 0.00149 1.94072 A25 1.90892 -0.00040 0.00006 -0.00373 -0.00367 1.90524 A26 1.90182 0.00006 -0.00005 0.00118 0.00113 1.90295 A27 1.91617 -0.00026 -0.00114 -0.00244 -0.00358 1.91259 A28 1.89524 -0.00035 0.00017 -0.00353 -0.00337 1.89187 A29 1.93162 0.00001 0.00068 0.00484 0.00552 1.93715 A30 1.90344 0.00000 -0.00127 -0.00219 -0.00346 1.89998 A31 1.90989 0.00014 0.00032 -0.00116 -0.00084 1.90905 A32 1.91201 0.00015 0.00021 0.00069 0.00089 1.91290 A33 1.91148 0.00005 -0.00010 0.00129 0.00119 1.91267 A34 2.02388 -0.00049 -0.00029 -0.00167 -0.00203 2.02186 A35 2.31871 -0.00027 0.00015 -0.00058 -0.00040 2.31830 A36 1.94059 0.00075 0.00013 0.00224 0.00238 1.94297 A37 2.13524 -0.00017 -0.00017 -0.00102 -0.00119 2.13405 A38 2.07327 0.00010 0.00023 0.00130 0.00152 2.07479 A39 2.07462 0.00007 -0.00005 -0.00030 -0.00035 2.07426 A40 2.21124 0.00101 0.00043 0.00335 0.00377 2.21501 A41 1.83603 -0.00100 -0.00012 -0.00239 -0.00252 1.83352 A42 2.23581 -0.00001 -0.00030 -0.00089 -0.00119 2.23462 A43 1.98251 -0.00054 -0.00320 -0.00594 -0.00901 1.97349 A44 1.92354 -0.00027 -0.00094 0.00025 -0.00065 1.92289 A45 1.90945 0.00037 0.00115 0.00450 0.00560 1.91505 A46 1.82699 0.00010 0.00284 -0.00665 -0.00405 1.82293 A47 1.89187 0.00004 -0.00023 0.00156 0.00134 1.89321 A48 1.92804 0.00031 0.00046 0.00618 0.00667 1.93471 A49 1.97090 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-0.01816 -0.07241 -0.09051 -0.56546 D151 -0.39199 -0.00012 -0.01739 -0.05988 -0.07719 -0.46918 D152 -2.49315 0.00011 -0.01640 -0.06031 -0.07661 -2.56976 D153 1.72633 -0.00006 -0.01522 -0.06151 -0.07657 1.64975 D154 -2.95354 0.00018 0.00099 0.01818 0.01881 -2.93473 D155 1.40015 0.00038 0.00662 0.03355 0.04051 1.44066 D156 -0.80957 0.00003 0.00402 0.02199 0.02602 -0.78355 D157 -1.09021 -0.00038 -0.00890 -0.00745 -0.01623 -1.10644 D158 2.11550 -0.00047 -0.00812 -0.00432 -0.01231 2.10318 D159 0.99558 0.00001 -0.00515 -0.00847 -0.01375 0.98183 D160 -2.08190 -0.00008 -0.00437 -0.00533 -0.00983 -2.09174 D161 3.07696 0.00005 -0.00609 -0.00355 -0.00962 3.06734 D162 -0.00051 -0.00003 -0.00531 -0.00042 -0.00571 -0.00622 D163 -0.17286 0.00008 -0.00280 0.03128 0.02863 -0.14423 D164 -2.34240 -0.00071 -0.00523 0.02697 0.02182 -2.32057 D165 1.91316 -0.00063 -0.00376 0.02311 0.01940 1.93256 D166 -2.17927 0.00019 0.00333 0.01719 0.02082 -2.15845 D167 1.23081 -0.00009 -0.00173 0.00350 0.00202 1.23283 D168 -0.10945 -0.00007 0.00203 0.01005 0.01180 -0.09765 D169 -2.98256 -0.00035 -0.00303 -0.00364 -0.00699 -2.98955 D170 1.97429 0.00016 0.00170 0.01575 0.01750 1.99179 D171 -0.89881 -0.00012 -0.00336 0.00206 -0.00130 -0.90011 D172 -0.04344 -0.00023 0.01043 0.04476 0.05523 0.01179 D173 -2.17128 0.00060 0.01052 0.05229 0.06287 -2.10841 D174 2.03059 0.00013 0.00980 0.04796 0.05771 2.08830 D175 -0.01213 0.00008 0.00424 -0.00438 -0.00015 -0.01228 D176 3.13156 0.00013 0.00369 -0.00515 -0.00147 3.13009 D177 -3.14064 0.00004 0.00324 -0.00777 -0.00453 3.13802 D178 0.00305 0.00009 0.00269 -0.00854 -0.00584 -0.00279 D179 3.10365 0.00009 0.00015 0.00005 0.00020 3.10386 D180 0.05675 0.00017 0.00100 0.00895 0.00995 0.06671 D181 -0.03998 0.00005 0.00069 0.00080 0.00148 -0.03850 D182 -3.08688 0.00012 0.00154 0.00969 0.01123 -3.07565 D183 -3.06412 0.00030 -0.00037 -0.00193 -0.00229 -3.06641 D184 0.95721 -0.00093 -0.00048 -0.01010 -0.01058 0.94663 D185 -0.85046 0.00021 -0.00136 -0.00294 -0.00431 -0.85477 D186 0.32069 -0.00001 -0.00850 -0.04660 -0.05511 0.26557 D187 -1.94521 -0.00157 -0.00884 -0.05551 -0.06435 -2.00956 D188 2.51211 -0.00010 -0.00940 -0.05044 -0.05983 2.45227 D189 3.00697 0.00078 -0.00315 -0.01356 -0.01672 2.99025 D190 0.77314 -0.00005 -0.00297 -0.01937 -0.02235 0.75079 D191 -1.41150 -0.00004 -0.00317 -0.01930 -0.02246 -1.43396 D192 2.00376 0.00205 0.00812 0.06043 0.06854 2.07230 D193 -0.24098 0.00031 0.00802 0.05180 0.05981 -0.18117 D194 -2.49669 0.00074 0.00983 0.05671 0.06656 -2.43013 D195 -1.78333 -0.00135 -0.00761 -0.04574 -0.05334 -1.83667 D196 0.43381 -0.00111 -0.00851 -0.04450 -0.05301 0.38080 D197 2.65287 -0.00031 -0.00792 -0.03941 -0.04734 2.60553 D198 2.64693 -0.00110 -0.00642 -0.02848 -0.03489 2.61205 D199 -1.49244 -0.00004 -0.00520 -0.02267 -0.02788 -1.52032 D200 0.74443 0.00034 -0.00503 -0.01882 -0.02385 0.72058 Item Value Threshold Converged? Maximum Force 0.007106 0.002500 NO RMS Force 0.001224 0.001667 YES Maximum Displacement 0.657080 0.010000 NO RMS Displacement 0.159446 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H29N7O14P2)] Deg. of freedom 213 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 9.465573 2.089701 -1.833368 2 6 0 6.553122 1.168760 1.266168 3 6 0 -9.655347 -0.635697 -0.355101 4 6 0 -8.362727 -1.419525 -0.400779 5 6 0 -7.149914 -0.851256 -0.374633 6 6 0 -8.098710 1.326568 -0.394403 7 6 0 2.946475 -1.361765 0.271303 8 6 0 -3.137794 -0.939448 1.001295 9 6 0 8.055203 2.397399 0.406081 10 6 0 9.004459 3.371703 0.029786 11 6 0 7.919671 1.311981 -0.462497 12 6 0 4.344404 -1.735418 -0.164055 13 6 0 -3.688920 0.391268 0.552023 14 6 0 5.225639 -2.231689 0.997018 15 6 0 -4.489448 1.117844 1.650883 16 6 0 6.632222 -1.977729 0.427548 17 6 0 -5.325936 2.076867 0.787332 18 6 0 6.436604 -0.724313 -0.451956 19 6 0 -5.660879 1.191952 -0.437744 20 6 0 -9.364370 0.853623 -0.423216 21 6 0 -10.433439 1.877595 -0.513117 22 7 0 9.252493 4.468853 0.784039 23 7 0 -11.717244 1.398172 -0.546771 24 7 0 9.698759 3.196581 -1.109524 25 7 0 8.595825 1.102029 -1.597929 26 7 0 7.191841 2.290854 1.483908 27 7 0 6.949926 0.508251 0.114591 28 7 0 -6.974908 0.537386 -0.301389 29 8 0 5.054684 -3.611571 1.286543 30 8 0 -3.726790 1.743135 2.647165 31 8 0 6.992483 -3.040035 -0.438266 32 8 0 -4.429447 3.125301 0.435873 33 8 0 0.183321 -0.203413 -2.155869 34 8 0 -1.794796 -3.897002 -0.720816 35 8 0 -10.211626 3.089593 -0.557202 36 8 0 0.230159 0.185266 0.405549 37 8 0 -1.115309 -3.059273 1.644870 38 8 0 5.027502 -0.587108 -0.663645 39 8 0 -4.636772 0.218956 -0.517149 40 8 0 2.158457 -1.050007 -0.899509 41 8 0 -2.310836 -1.472807 -0.059450 42 8 0 -0.006833 -2.234514 -0.615988 43 15 0 0.610369 -0.700979 -0.704097 44 15 0 -1.314931 -2.686847 0.230101 45 1 0 10.031191 2.013597 -2.759515 46 1 0 5.771690 0.773003 1.900930 47 1 0 -10.307275 -0.943441 -1.192258 48 1 0 -10.226955 -0.887549 0.558241 49 1 0 -8.420361 -2.501843 -0.454993 50 1 0 -6.232043 -1.419099 -0.414459 51 1 0 -7.945591 2.399360 -0.446229 52 1 0 2.495800 -2.216031 0.791736 53 1 0 2.958099 -0.492234 0.935478 54 1 0 -3.946274 -1.644802 1.221432 55 1 0 -2.531031 -0.786218 1.897447 56 1 0 4.296691 -2.524600 -0.926779 57 1 0 -2.859797 1.023665 0.208591 58 1 0 5.059470 -1.616072 1.892623 59 1 0 -5.146019 0.401553 2.156358 60 1 0 7.386404 -1.822801 1.210523 61 1 0 -6.217687 2.453844 1.298033 62 1 0 6.963686 -0.861979 -1.400038 63 1 0 -5.657465 1.795982 -1.357065 64 1 0 9.866364 5.178150 0.414181 65 1 0 8.662045 4.679641 1.572988 66 1 0 -12.465702 2.074049 -0.574094 67 1 0 -11.948246 0.422206 -0.458067 68 1 0 4.614544 -3.706480 2.142652 69 1 0 -3.344743 2.543269 2.243017 70 1 0 6.777481 -3.864557 0.031206 71 1 0 -4.931779 3.857898 0.049879 72 1 0 0.388190 -0.838425 -2.861164 73 1 0 -2.108001 -4.630285 -0.167444 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1436408 0.0188805 0.0174158 726 basis functions, 1396 primitive gaussians, 726 cartesian basis functions 173 alpha electrons 173 beta electrons nuclear repulsion energy 5771.2417536229 Hartrees. NAtoms= 73 NActive= 73 NUniq= 73 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 1.94D+04 ExpMxC= 2.91D+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) = -2936.89164126 A.U. after 13 cycles Convg = 0.3540D-08 -V/T = 2.0078 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003274238 RMS 0.000517069 Step number 14 out of a maximum of 421 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.27D-01 RLast= 5.04D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00234 0.00276 0.00287 0.00425 0.00687 Eigenvalues --- 0.00829 0.00933 0.01133 0.01255 0.01275 Eigenvalues --- 0.01321 0.01401 0.01424 0.01834 0.01861 Eigenvalues --- 0.01950 0.01997 0.02100 0.02184 0.02227 Eigenvalues --- 0.02254 0.02324 0.02332 0.02358 0.02374 Eigenvalues --- 0.02402 0.02413 0.02514 0.02568 0.02601 Eigenvalues --- 0.02720 0.02824 0.02874 0.03031 0.03037 Eigenvalues --- 0.03091 0.03196 0.03222 0.03242 0.03456 Eigenvalues --- 0.03651 0.03748 0.04325 0.04327 0.04582 Eigenvalues --- 0.04802 0.04947 0.05050 0.05083 0.05175 Eigenvalues --- 0.05198 0.05332 0.05369 0.05384 0.05450 Eigenvalues --- 0.05463 0.05508 0.05560 0.05620 0.05666 Eigenvalues --- 0.05787 0.05810 0.05828 0.05837 0.05878 Eigenvalues --- 0.06246 0.06342 0.06879 0.07131 0.07314 Eigenvalues --- 0.07827 0.07904 0.08195 0.08344 0.09692 Eigenvalues --- 0.09809 0.09947 0.11110 0.11586 0.11682 Eigenvalues --- 0.12729 0.12968 0.13532 0.13780 0.13896 Eigenvalues --- 0.13960 0.14438 0.14747 0.15445 0.15584 Eigenvalues --- 0.15740 0.15902 0.15992 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16003 0.16007 Eigenvalues --- 0.16011 0.16034 0.16124 0.16277 0.16532 Eigenvalues --- 0.16595 0.16934 0.17041 0.17355 0.19047 Eigenvalues --- 0.19282 0.19625 0.20001 0.20746 0.21441 Eigenvalues --- 0.21935 0.21961 0.22019 0.22084 0.22131 Eigenvalues --- 0.23234 0.23345 0.23593 0.23716 0.23971 Eigenvalues --- 0.24553 0.24609 0.24925 0.24995 0.24997 Eigenvalues --- 0.24999 0.25009 0.25041 0.25072 0.25134 Eigenvalues --- 0.25163 0.25707 0.25951 0.27369 0.27641 Eigenvalues --- 0.27776 0.28156 0.28419 0.28633 0.33847 Eigenvalues --- 0.34004 0.34121 0.34150 0.34156 0.34198 Eigenvalues --- 0.34207 0.34225 0.34232 0.34253 0.34293 Eigenvalues --- 0.34346 0.34498 0.34510 0.34744 0.37092 Eigenvalues --- 0.37540 0.38332 0.39078 0.39756 0.39818 Eigenvalues --- 0.40125 0.40487 0.40567 0.41439 0.41595 Eigenvalues --- 0.41690 0.43203 0.44031 0.44509 0.48303 Eigenvalues --- 0.48420 0.48786 0.49456 0.49689 0.50410 Eigenvalues --- 0.50560 0.51019 0.51142 0.51398 0.51487 Eigenvalues --- 0.51780 0.51987 0.53117 0.53410 0.54282 Eigenvalues --- 0.55286 0.55576 0.55886 0.56712 0.57377 Eigenvalues --- 0.58493 0.61057 0.61160 0.61203 0.63050 Eigenvalues --- 0.65035 0.68901 0.71963 0.76859 0.78098 Eigenvalues --- 0.92367 0.93848 0.95244 0.95747 0.98285 Eigenvalues --- 0.99158 0.99668 1.001721000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.90321 0.10809 -0.17259 0.16130 Cosine: 0.744 > 0.710 Length: 1.307 GDIIS step was calculated using 4 of the last 14 vectors. Iteration 1 RMS(Cart)= 0.06332304 RMS(Int)= 0.00055306 Iteration 2 RMS(Cart)= 0.00159962 RMS(Int)= 0.00007682 Iteration 3 RMS(Cart)= 0.00000051 RMS(Int)= 0.00007682 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.53780 0.00004 0.00003 -0.00046 -0.00035 2.53745 R2 2.52644 -0.00013 0.00001 -0.00037 -0.00029 2.52614 R3 2.05578 0.00012 -0.00023 0.00361 0.00338 2.05916 R4 2.47436 0.00009 0.00014 -0.00157 -0.00143 2.47293 R5 2.61838 0.00003 -0.00010 0.00186 0.00176 2.62015 R6 2.04421 0.00000 -0.00018 0.00259 0.00240 2.04661 R7 2.85801 0.00011 -0.00009 0.00260 0.00250 2.86052 R8 2.87051 0.00025 -0.00011 0.00166 0.00154 2.87205 R9 2.08774 -0.00010 -0.00003 -0.00020 -0.00023 2.08751 R10 2.09100 -0.00010 -0.00015 0.00051 0.00037 2.09136 R11 2.53148 -0.00014 -0.00002 -0.00059 -0.00062 2.53086 R12 2.05074 0.00051 -0.00016 0.00503 0.00487 2.05562 R13 2.64853 0.00016 -0.00001 0.00391 0.00391 2.65244 R14 2.04101 0.00060 -0.00017 0.00453 0.00436 2.04537 R15 2.55386 -0.00000 -0.00012 0.00023 0.00011 2.55396 R16 2.60096 -0.00003 0.00005 -0.00001 0.00004 2.60100 R17 2.05017 0.00044 -0.00016 0.00447 0.00431 2.05449 R18 2.85553 -0.00006 -0.00021 0.00035 0.00013 2.85566 R19 2.73127 0.00075 -0.00009 0.00396 0.00387 2.73514 R20 2.07330 0.00006 -0.00009 0.00045 0.00037 2.07367 R21 2.06780 -0.00004 0.00006 0.00010 0.00016 2.06797 R22 2.85116 0.00008 0.00025 -0.00061 -0.00036 2.85081 R23 2.73424 0.00106 0.00001 0.00358 0.00359 2.73783 R24 2.06977 0.00003 0.00018 0.00004 0.00022 2.06999 R25 2.06554 0.00006 0.00006 0.00017 0.00023 2.06577 R26 2.66709 -0.00007 -0.00002 -0.00030 -0.00039 2.66670 R27 2.63949 0.00019 0.00002 0.00020 0.00016 2.63965 R28 2.61743 0.00014 -0.00007 0.00257 0.00249 2.61992 R29 2.55928 0.00041 -0.00031 0.00317 0.00285 2.56213 R30 2.54289 -0.00024 0.00003 -0.00041 -0.00038 2.54251 R31 2.52861 -0.00046 -0.00010 -0.00040 -0.00051 2.52810 R32 2.61808 -0.00019 -0.00028 0.00220 0.00192 2.62001 R33 2.90978 -0.00030 -0.00009 -0.00074 -0.00079 2.90899 R34 2.69565 0.00010 -0.00019 -0.00298 -0.00310 2.69254 R35 2.07598 -0.00021 0.00020 -0.00002 0.00019 2.07616 R36 2.91303 0.00009 -0.00093 0.00265 0.00155 2.91458 R37 2.71966 0.00067 -0.00079 0.00146 0.00065 2.72031 R38 2.07467 -0.00053 -0.00006 -0.00106 -0.00112 2.07356 R39 2.90752 0.00058 0.00054 0.00855 0.00904 2.91656 R40 2.68389 0.00070 -0.00024 0.00261 0.00238 2.68627 R41 2.07759 -0.00044 -0.00014 -0.00103 -0.00118 2.07641 R42 2.90622 -0.00049 0.00028 0.00181 0.00202 2.90824 R43 2.64913 -0.00064 0.00097 -0.00449 -0.00352 2.64562 R44 2.06980 0.00042 0.00099 0.00001 0.00099 2.07079 R45 2.91707 0.00027 0.00207 -0.00042 0.00158 2.91865 R46 2.67776 -0.00209 -0.00018 -0.01184 -0.01202 2.66574 R47 2.07512 0.00011 -0.00012 0.00206 0.00194 2.07706 R48 2.92516 0.00007 0.00170 -0.00309 -0.00127 2.92388 R49 2.69008 0.00110 -0.00070 -0.00004 -0.00074 2.68934 R50 2.06849 0.00017 0.00033 0.00005 0.00038 2.06887 R51 2.74088 -0.00062 -0.00134 0.00080 -0.00054 2.74033 R52 2.70515 0.00047 0.00053 -0.00379 -0.00324 2.70191 R53 2.06632 0.00002 0.00011 0.00101 0.00112 2.06744 R54 2.78613 -0.00058 -0.00084 0.00039 -0.00045 2.78567 R55 2.67369 -0.00037 -0.00012 -0.00094 -0.00091 2.67279 R56 2.07871 -0.00014 0.00017 -0.00053 -0.00036 2.07836 R57 2.80260 0.00106 0.00022 0.00626 0.00648 2.80908 R58 2.59047 0.00126 -0.00023 0.00639 0.00616 2.59662 R59 2.32988 -0.00030 -0.00008 -0.00113 -0.00121 2.32866 R60 1.90547 0.00035 -0.00024 0.00354 0.00331 1.90878 R61 1.90432 0.00041 -0.00021 0.00354 0.00333 1.90765 R62 1.90642 0.00033 -0.00017 0.00358 0.00341 1.90983 R63 1.90266 0.00037 -0.00015 0.00320 0.00305 1.90572 R64 1.82792 -0.00020 0.00002 -0.00026 -0.00024 1.82768 R65 1.84140 -0.00062 -0.00083 -0.00096 -0.00179 1.83961 R66 1.83845 0.00074 0.00024 0.00017 0.00042 1.83887 R67 1.83023 0.00043 0.00023 0.00012 0.00036 1.83059 R68 3.01029 0.00284 0.00086 0.00486 0.00572 3.01602 R69 1.83474 0.00124 0.00001 0.00459 0.00460 1.83934 R70 3.04650 0.00112 0.00132 0.00150 0.00282 3.04932 R71 1.83413 0.00098 -0.00010 0.00495 0.00485 1.83898 R72 2.77816 0.00088 -0.00037 0.00245 0.00208 2.78024 R73 2.79023 0.00048 -0.00031 0.00145 0.00115 2.79137 R74 3.02154 0.00221 0.00103 0.00411 0.00514 3.02668 R75 3.01739 0.00107 0.00160 0.00191 0.00351 3.02090 R76 3.12830 -0.00171 0.00029 -0.00264 -0.00235 3.12595 R77 3.06555 0.00327 -0.00026 0.00722 0.00696 3.07251 A1 2.24841 0.00024 -0.00013 0.00352 0.00282 2.25123 A2 2.01114 -0.00000 0.00017 -0.00022 -0.00086 2.01028 A3 2.02249 -0.00010 0.00007 -0.00028 -0.00101 2.02147 A4 1.98999 0.00017 -0.00016 0.00131 0.00109 1.99108 A5 2.17526 -0.00003 0.00016 0.00302 0.00316 2.17842 A6 2.11784 -0.00015 -0.00001 -0.00449 -0.00451 2.11332 A7 1.92097 0.00006 0.00024 -0.00263 -0.00239 1.91858 A8 1.91462 -0.00012 -0.00034 0.00127 0.00092 1.91554 A9 1.92675 -0.00005 -0.00010 0.00019 0.00010 1.92685 A10 1.93069 0.00006 0.00019 0.00009 0.00029 1.93097 A11 1.93813 0.00005 -0.00010 0.00183 0.00173 1.93986 A12 1.83096 0.00000 0.00009 -0.00060 -0.00051 1.83045 A13 2.15718 -0.00005 -0.00010 0.00197 0.00186 2.15904 A14 2.06350 0.00002 -0.00003 -0.00036 -0.00039 2.06311 A15 2.06251 0.00003 0.00013 -0.00160 -0.00147 2.06104 A16 2.13456 -0.00005 -0.00007 -0.00082 -0.00088 2.13368 A17 2.14797 0.00011 -0.00011 0.00441 0.00429 2.15226 A18 2.00064 -0.00006 0.00018 -0.00361 -0.00343 1.99721 A19 2.17178 -0.00013 0.00004 -0.00012 -0.00008 2.17170 A20 2.06827 0.00002 -0.00011 -0.00031 -0.00043 2.06784 A21 2.04313 0.00011 0.00007 0.00043 0.00050 2.04363 A22 1.90111 0.00018 0.00013 0.00031 0.00044 1.90155 A23 1.90090 -0.00000 0.00029 0.00219 0.00249 1.90339 A24 1.94072 -0.00032 -0.00089 -0.00083 -0.00172 1.93900 A25 1.90524 0.00000 0.00013 -0.00140 -0.00127 1.90398 A26 1.90295 -0.00003 0.00002 0.00042 0.00044 1.90339 A27 1.91259 0.00017 0.00033 -0.00072 -0.00039 1.91220 A28 1.89187 -0.00030 -0.00009 -0.00314 -0.00323 1.88865 A29 1.93715 0.00027 -0.00109 0.00462 0.00352 1.94067 A30 1.89998 0.00004 0.00092 -0.00151 -0.00059 1.89939 A31 1.90905 -0.00018 0.00012 -0.00328 -0.00315 1.90590 A32 1.91290 0.00023 0.00001 0.00260 0.00261 1.91551 A33 1.91267 -0.00006 0.00013 0.00070 0.00083 1.91350 A34 2.02186 0.00013 0.00010 -0.00036 -0.00034 2.02151 A35 2.31830 -0.00017 -0.00011 -0.00071 -0.00075 2.31756 A36 1.94297 0.00003 0.00001 0.00102 0.00104 1.94402 A37 2.13405 0.00008 0.00004 -0.00040 -0.00035 2.13370 A38 2.07479 -0.00012 -0.00007 0.00052 0.00043 2.07521 A39 2.07426 0.00004 0.00003 -0.00009 -0.00004 2.07422 A40 2.21501 -0.00005 -0.00012 0.00132 0.00117 2.21618 A41 1.83352 0.00003 -0.00006 -0.00087 -0.00095 1.83257 A42 2.23462 0.00002 0.00018 -0.00039 -0.00018 2.23443 A43 1.97349 0.00056 0.00153 -0.00241 -0.00094 1.97255 A44 1.92289 0.00009 -0.00020 0.00066 0.00039 1.92328 A45 1.91505 -0.00027 -0.00002 0.00144 0.00147 1.91652 A46 1.82293 -0.00045 -0.00152 0.00074 -0.00063 1.82230 A47 1.89321 -0.00005 0.00010 -0.00133 -0.00125 1.89196 A48 1.93471 0.00012 0.00006 0.00085 0.00086 1.93556 A49 1.97485 0.00053 0.00063 0.00171 0.00240 1.97725 A50 1.93499 -0.00008 -0.00127 0.00053 -0.00074 1.93425 A51 1.90215 -0.00017 0.00109 -0.00600 -0.00495 1.89721 A52 1.81727 -0.00039 0.00004 0.00757 0.00749 1.82476 A53 1.92163 -0.00010 -0.00149 0.00071 -0.00077 1.92086 A54 1.91130 0.00020 0.00095 -0.00416 -0.00318 1.90811 A55 1.76289 0.00052 0.00107 0.00259 0.00370 1.76659 A56 1.98009 -0.00041 0.00108 -0.00429 -0.00325 1.97684 A57 1.92548 -0.00030 -0.00110 0.00324 0.00218 1.92766 A58 1.92395 -0.00012 -0.00107 -0.00324 -0.00430 1.91965 A59 1.92545 -0.00016 -0.00056 -0.00148 -0.00209 1.92335 A60 1.93883 0.00046 0.00055 0.00298 0.00352 1.94235 A61 1.74783 0.00076 0.00182 0.00925 0.01086 1.75869 A62 2.02008 -0.00076 -0.00675 -0.00176 -0.00844 2.01165 A63 1.90926 -0.00012 0.00003 -0.00267 -0.00264 1.90662 A64 2.00074 0.00008 0.00202 -0.00363 -0.00154 1.99919 A65 1.91867 -0.00087 -0.00268 -0.00557 -0.00815 1.91051 A66 1.86486 0.00080 0.00520 0.00386 0.00898 1.87383 A67 1.80190 -0.00024 0.00047 0.00157 0.00191 1.80381 A68 1.91223 -0.00042 0.00132 -0.00111 0.00023 1.91246 A69 1.96845 0.00048 0.00005 -0.00977 -0.00971 1.95873 A70 1.86797 0.00052 0.00157 0.00643 0.00805 1.87602 A71 1.95921 -0.00017 -0.00192 -0.00085 -0.00284 1.95638 A72 1.94639 -0.00018 -0.00118 0.00422 0.00303 1.94942 A73 1.77787 -0.00041 0.00069 0.00854 0.00938 1.78725 A74 1.82903 0.00067 0.00322 -0.00009 0.00310 1.83213 A75 1.97784 -0.00008 -0.00182 -0.00290 -0.00475 1.97309 A76 1.94112 0.00044 0.00213 0.00280 0.00492 1.94604 A77 1.97127 0.00041 -0.00273 0.00112 -0.00161 1.96966 A78 1.95476 -0.00094 -0.00103 -0.00804 -0.00910 1.94567 A79 2.00713 -0.00011 0.00051 -0.00051 -0.00006 2.00707 A80 1.86170 -0.00026 0.00016 0.00187 0.00205 1.86375 A81 1.90784 0.00020 -0.00083 -0.00155 -0.00233 1.90551 A82 1.90148 0.00015 -0.00107 -0.00299 -0.00407 1.89741 A83 1.84946 -0.00011 0.00090 -0.00095 -0.00005 1.84941 A84 1.93729 0.00016 0.00034 0.00438 0.00471 1.94199 A85 1.95354 0.00025 0.00104 -0.00439 -0.00341 1.95013 A86 1.85557 0.00056 0.00105 0.00368 0.00494 1.86051 A87 1.92500 0.00013 -0.00142 0.00750 0.00601 1.93101 A88 1.92302 -0.00100 -0.00181 -0.00343 -0.00533 1.91769 A89 1.90059 0.00005 0.00087 -0.00180 -0.00089 1.89970 A90 1.90549 0.00000 0.00024 -0.00143 -0.00127 1.90421 A91 2.11947 -0.00002 -0.00017 0.00201 0.00184 2.12131 A92 2.14311 -0.00019 -0.00008 0.00110 0.00101 2.14412 A93 2.02057 0.00021 0.00025 -0.00308 -0.00283 2.01774 A94 2.02096 -0.00045 0.00007 -0.00374 -0.00367 2.01728 A95 2.15460 -0.00009 -0.00025 0.00143 0.00119 2.15579 A96 2.10763 0.00054 0.00018 0.00230 0.00248 2.11011 A97 2.06813 0.00011 0.00081 -0.00218 -0.00122 2.06690 A98 2.09228 -0.00016 0.00063 -0.00375 -0.00298 2.08930 A99 2.09064 -0.00006 0.00061 -0.00174 -0.00098 2.08965 A100 2.05011 -0.00001 0.00024 -0.00152 -0.00128 2.04883 A101 2.15521 -0.00005 -0.00012 0.00133 0.00122 2.15644 A102 2.07325 0.00004 0.00010 -0.00069 -0.00059 2.07267 A103 2.06465 -0.00009 0.00007 -0.00183 -0.00161 2.06304 A104 1.94148 -0.00010 0.00016 -0.00270 -0.00239 1.93909 A105 1.81376 -0.00020 0.00003 -0.00088 -0.00091 1.81285 A106 1.84429 -0.00003 0.00022 -0.00037 -0.00017 1.84412 A107 2.25028 -0.00042 -0.00084 -0.00214 -0.00297 2.24731 A108 2.18709 0.00045 0.00075 0.00277 0.00353 2.19063 A109 2.05174 0.00019 0.00007 -0.00040 -0.00035 2.05139 A110 2.14878 -0.00117 -0.00089 0.00092 -0.00000 2.14878 A111 2.05658 0.00102 0.00017 0.00372 0.00387 2.06044 A112 1.90765 0.00088 0.00096 0.00165 0.00261 1.91026 A113 1.85960 -0.00207 0.00394 -0.00691 -0.00297 1.85662 A114 1.85910 -0.00107 -0.00006 -0.00163 -0.00169 1.85741 A115 1.90589 0.00020 -0.00120 0.00168 0.00049 1.90638 A116 1.98360 0.00016 -0.00031 -0.00152 -0.00183 1.98177 A117 1.90380 0.00066 0.00160 0.00099 0.00258 1.90638 A118 1.92030 0.00048 -0.00203 0.00227 0.00044 1.92074 A119 1.93123 -0.00011 -0.00079 0.00461 0.00409 1.93532 A120 2.06686 0.00039 0.00025 0.00078 0.00103 2.06789 A121 2.09880 0.00172 -0.00060 0.00646 0.00586 2.10466 A122 2.19778 0.00253 0.00275 0.01671 0.01946 2.21724 A123 2.01557 0.00003 -0.00030 0.00093 0.00063 2.01620 A124 1.78888 -0.00008 -0.00038 -0.00192 -0.00230 1.78657 A125 1.81101 -0.00008 0.00033 -0.00093 -0.00060 1.81041 A126 2.06489 -0.00009 0.00047 0.00206 0.00253 2.06742 A127 2.00628 0.00029 0.00048 0.00110 0.00158 2.00786 A128 1.73683 -0.00010 -0.00069 -0.00210 -0.00280 1.73403 A129 1.99993 0.00045 0.00028 0.00562 0.00589 2.00582 A130 1.85264 -0.00046 0.00153 -0.00726 -0.00573 1.84691 A131 1.71296 -0.00025 -0.00237 0.00047 -0.00192 1.71104 A132 2.03740 0.00047 -0.00117 0.00709 0.00592 2.04332 A133 2.04999 -0.00043 0.00262 -0.00730 -0.00467 2.04531 A134 1.76843 0.00005 -0.00110 -0.00050 -0.00163 1.76680 D1 0.02248 -0.00127 -0.00244 -0.03046 -0.03293 -0.01045 D2 3.10997 0.00181 0.00352 0.04053 0.04404 -3.12917 D3 -0.01621 0.00125 0.00218 0.02961 0.03181 0.01560 D4 -3.10340 -0.00184 -0.00382 -0.04177 -0.04558 3.13420 D5 0.01380 -0.00033 -0.00149 -0.01458 -0.01607 -0.00227 D6 -3.11311 -0.00001 -0.00006 -0.00195 -0.00195 -3.11506 D7 -0.02145 0.00032 0.00172 0.01216 0.01389 -0.00755 D8 -3.10540 0.00017 -0.00167 0.00731 0.00565 -3.09975 D9 3.10600 0.00003 0.00033 0.00006 0.00042 3.10642 D10 0.02205 -0.00013 -0.00306 -0.00479 -0.00782 0.01423 D11 0.10236 0.00002 -0.00010 0.00088 0.00078 0.10314 D12 -3.04225 0.00004 -0.00019 0.00193 0.00175 -3.04050 D13 2.23058 0.00006 0.00007 0.00012 0.00018 2.23076 D14 -0.91403 0.00008 -0.00001 0.00116 0.00115 -0.91287 D15 -2.04327 -0.00004 -0.00007 0.00023 0.00016 -2.04311 D16 1.09531 -0.00002 -0.00016 0.00128 0.00113 1.09644 D17 -0.10107 -0.00000 0.00015 -0.00081 -0.00066 -0.10174 D18 3.04972 -0.00006 0.00026 -0.00509 -0.00483 3.04488 D19 -2.21973 0.00007 0.00029 -0.00071 -0.00042 -2.22015 D20 0.93106 0.00001 0.00040 -0.00499 -0.00459 0.92647 D21 2.03786 0.00000 0.00012 -0.00114 -0.00102 2.03684 D22 -1.09454 -0.00005 0.00023 -0.00542 -0.00519 -1.09973 D23 0.00026 -0.00003 0.00008 -0.00115 -0.00107 -0.00080 D24 -3.13410 0.00003 -0.00066 0.00247 0.00182 -3.13227 D25 -3.13832 -0.00005 0.00016 -0.00220 -0.00204 -3.14036 D26 0.01051 0.00001 -0.00058 0.00142 0.00085 0.01136 D27 -0.11379 -0.00001 -0.00007 0.00097 0.00090 -0.11288 D28 -3.00634 -0.00032 0.00269 -0.01942 -0.01671 -3.02305 D29 3.02114 -0.00006 0.00062 -0.00234 -0.00172 3.01942 D30 0.12859 -0.00037 0.00337 -0.02273 -0.01933 0.10925 D31 -0.00174 -0.00002 -0.00018 0.00096 0.00078 -0.00095 D32 3.13127 0.00003 -0.00028 0.00498 0.00469 3.13596 D33 3.14124 -0.00010 -0.00010 -0.00390 -0.00398 3.13726 D34 -0.00893 -0.00005 -0.00020 0.00012 -0.00008 -0.00901 D35 0.11510 0.00002 0.00013 -0.00089 -0.00077 0.11433 D36 3.02107 0.00001 -0.00265 0.01803 0.01540 3.03647 D37 -3.02786 0.00011 0.00004 0.00390 0.00394 -3.02392 D38 -0.12189 0.00009 -0.00273 0.02282 0.02011 -0.10178 D39 -3.03436 -0.00014 -0.00087 0.03026 0.02945 -3.00491 D40 1.21642 0.00002 0.00024 0.03040 0.03057 1.24699 D41 -0.91835 -0.00001 0.00031 0.02795 0.02827 -0.89009 D42 -0.95800 -0.00003 -0.00047 0.03004 0.02963 -0.92838 D43 -2.99041 0.00013 0.00064 0.03017 0.03075 -2.95966 D44 1.15800 0.00010 0.00071 0.02773 0.02844 1.18644 D45 1.15133 -0.00002 -0.00043 0.03006 0.02969 1.18102 D46 -0.88108 0.00014 0.00068 0.03019 0.03081 -0.85027 D47 -3.01585 0.00011 0.00075 0.02775 0.02850 -2.98735 D48 3.08347 0.00001 0.00584 -0.01612 -0.01028 3.07319 D49 1.00984 -0.00010 0.00534 -0.01814 -0.01281 0.99703 D50 -1.07905 -0.00029 0.00485 -0.01669 -0.01185 -1.09089 D51 -3.05322 -0.00027 0.00371 -0.01911 -0.01544 -3.06866 D52 1.19579 -0.00006 0.00410 -0.03011 -0.02596 1.16983 D53 -0.90915 -0.00016 0.00303 -0.02141 -0.01839 -0.92755 D54 1.13306 -0.00002 0.00427 -0.01588 -0.01164 1.12142 D55 -0.90111 0.00019 0.00467 -0.02688 -0.02216 -0.92327 D56 -3.00606 0.00009 0.00359 -0.01818 -0.01459 -3.02065 D57 -0.97353 -0.00014 0.00420 -0.01866 -0.01449 -0.98803 D58 -3.00770 0.00007 0.00460 -0.02966 -0.02501 -3.03272 D59 1.17054 -0.00003 0.00352 -0.02095 -0.01745 1.15309 D60 2.88788 -0.00068 0.00714 -0.04843 -0.04130 2.84658 D61 -1.28096 -0.00064 0.00583 -0.04669 -0.04086 -1.32182 D62 0.81635 -0.00068 0.00607 -0.04626 -0.04019 0.77616 D63 -3.12772 0.00015 -0.00070 0.00566 0.00494 -3.12278 D64 -0.00049 0.00024 -0.00007 0.00851 0.00843 0.00794 D65 0.02596 0.00009 -0.00114 0.01044 0.00929 0.03525 D66 -3.13000 0.00018 -0.00050 0.01329 0.01279 -3.11721 D67 0.00645 -0.00020 -0.00008 -0.00825 -0.00831 -0.00187 D68 3.13935 -0.00006 -0.00004 -0.00088 -0.00090 3.13845 D69 3.13853 -0.00015 0.00027 -0.01202 -0.01176 3.12677 D70 -0.01176 -0.00001 0.00031 -0.00465 -0.00435 -0.01610 D71 3.12910 0.00026 0.00111 0.00701 0.00811 3.13721 D72 -0.00082 0.00020 0.00069 0.01163 0.01233 0.01151 D73 -3.02591 0.00032 -0.00524 0.02763 0.02241 -3.00351 D74 -0.15446 -0.00017 0.00596 -0.00416 0.00178 -0.15268 D75 0.13004 0.00023 -0.00588 0.02477 0.01891 0.14895 D76 3.00150 -0.00026 0.00532 -0.00702 -0.00172 2.99978 D77 -0.01206 0.00039 0.00116 0.00821 0.00933 -0.00273 D78 3.11567 0.00048 0.00177 0.01096 0.01271 3.12837 D79 0.00094 -0.00047 -0.00083 -0.00893 -0.00974 -0.00880 D80 -3.13000 -0.00064 -0.00088 -0.01797 -0.01882 3.13436 D81 0.01881 -0.00017 -0.00113 -0.00396 -0.00508 0.01373 D82 3.10545 -0.00006 0.00207 0.00047 0.00255 3.10800 D83 -3.13161 -0.00003 -0.00109 0.00353 0.00244 -3.12916 D84 -0.04496 0.00008 0.00211 0.00795 0.01007 -0.03489 D85 -2.75591 -0.00007 -0.00219 0.00969 0.00750 -2.74841 D86 1.46896 -0.00005 -0.00206 0.01391 0.01184 1.48080 D87 -0.71916 -0.00011 -0.00273 0.01064 0.00791 -0.71125 D88 -0.66518 0.00006 -0.00263 0.00966 0.00707 -0.65811 D89 -2.72349 0.00007 -0.00250 0.01388 0.01141 -2.71209 D90 1.37157 0.00001 -0.00317 0.01061 0.00747 1.37905 D91 1.39897 -0.00006 -0.00329 0.01040 0.00714 1.40611 D92 -0.65934 -0.00005 -0.00315 0.01461 0.01148 -0.64786 D93 -2.84746 -0.00011 -0.00382 0.01134 0.00754 -2.83991 D94 2.64089 0.00058 0.01396 0.00599 0.01995 2.66083 D95 0.51644 0.00013 0.01316 0.00806 0.02123 0.53767 D96 -1.51917 0.00038 0.01385 0.00881 0.02264 -1.49653 D97 -2.78021 0.00046 0.00165 0.03300 0.03462 -2.74559 D98 1.34219 0.00023 0.00157 0.03195 0.03352 1.37570 D99 -0.76479 -0.00020 -0.00050 0.03017 0.02965 -0.73514 D100 -0.67768 0.00040 0.00048 0.03944 0.03991 -0.63777 D101 -2.83847 0.00017 0.00040 0.03839 0.03880 -2.79966 D102 1.33774 -0.00026 -0.00167 0.03662 0.03494 1.37268 D103 1.36974 0.00038 0.00090 0.03903 0.03990 1.40964 D104 -0.79105 0.00015 0.00082 0.03799 0.03880 -0.75225 D105 -2.89803 -0.00028 -0.00125 0.03621 0.03493 -2.86310 D106 2.55583 -0.00018 0.00842 -0.02184 -0.01344 2.54239 D107 0.42672 -0.00053 0.00832 -0.02876 -0.02050 0.40622 D108 -1.62784 -0.00030 0.00957 -0.03166 -0.02209 -1.64993 D109 0.56389 -0.00007 -0.00830 -0.02093 -0.02916 0.53473 D110 -1.42155 -0.00036 -0.01085 -0.02857 -0.03938 -1.46093 D111 2.68251 -0.00016 -0.01039 -0.02615 -0.03649 2.64602 D112 2.66265 -0.00031 -0.00694 -0.02590 -0.03281 2.62985 D113 0.67722 -0.00061 -0.00948 -0.03354 -0.04303 0.63419 D114 -1.50191 -0.00041 -0.00902 -0.03112 -0.04014 -1.54205 D115 -1.47289 0.00008 -0.00737 -0.02536 -0.03269 -1.50558 D116 2.82486 -0.00022 -0.00992 -0.03300 -0.04291 2.78195 D117 0.64573 -0.00002 -0.00946 -0.03058 -0.04003 0.60571 D118 -1.93331 0.00005 0.02354 -0.04179 -0.01822 -1.95153 D119 2.38745 -0.00028 0.02226 -0.04049 -0.01825 2.36920 D120 0.24765 -0.00031 0.02338 -0.03839 -0.01502 0.23263 D121 0.66602 -0.00036 -0.00862 -0.03389 -0.04257 0.62345 D122 -1.35814 -0.00093 -0.01258 -0.04031 -0.05290 -1.41104 D123 2.78881 -0.00017 -0.01237 -0.02860 -0.04100 2.74781 D124 2.84020 -0.00072 -0.01457 -0.03169 -0.04632 2.79388 D125 0.81605 -0.00129 -0.01853 -0.03810 -0.05666 0.75939 D126 -1.32019 -0.00053 -0.01832 -0.02640 -0.04475 -1.36494 D127 -1.34228 -0.00027 -0.00849 -0.03332 -0.04180 -1.38408 D128 2.91675 -0.00084 -0.01245 -0.03973 -0.05213 2.86462 D129 0.78051 -0.00008 -0.01224 -0.02803 -0.04023 0.74028 D130 1.29404 0.00022 0.07653 -0.04591 0.03049 1.32453 D131 -0.72812 -0.00030 0.07762 -0.05421 0.02343 -0.70469 D132 -2.85837 0.00017 0.07577 -0.04759 0.02828 -2.83008 D133 1.82569 0.00030 0.01537 0.02288 0.03820 1.86389 D134 -0.28447 0.00037 0.01631 0.02565 0.04193 -0.24254 D135 -2.38033 0.00022 0.01627 0.02019 0.03640 -2.34393 D136 -2.44020 -0.00007 0.01768 0.02497 0.04266 -2.39755 D137 1.73283 0.00001 0.01863 0.02774 0.04638 1.77921 D138 -0.36303 -0.00014 0.01858 0.02227 0.04086 -0.32218 D139 -0.29917 -0.00004 0.01606 0.03410 0.05018 -0.24899 D140 -2.40932 0.00003 0.01701 0.03687 0.05390 -2.35542 D141 1.77800 -0.00012 0.01696 0.03141 0.04838 1.82638 D142 -0.82086 0.00017 0.01259 0.03477 0.04734 -0.77352 D143 -2.76320 0.00038 0.01067 0.03025 0.04095 -2.72225 D144 1.37099 0.00036 0.01277 0.02436 0.03712 1.40811 D145 1.65815 -0.00046 0.01294 0.01388 0.02683 1.68498 D146 -0.44244 0.00026 0.01387 0.01824 0.03217 -0.41027 D147 -2.50611 -0.00013 0.01375 0.01384 0.02757 -2.47854 D148 -2.68438 0.00027 0.01792 0.01908 0.03700 -2.64738 D149 1.49822 0.00099 0.01885 0.02344 0.04233 1.54055 D150 -0.56546 0.00059 0.01873 0.01904 0.03774 -0.52772 D151 -0.46918 -0.00031 0.01605 0.01142 0.02746 -0.44172 D152 -2.56976 0.00041 0.01698 0.01578 0.03279 -2.53697 D153 1.64975 0.00002 0.01686 0.01138 0.02820 1.67795 D154 -2.93473 0.00015 -0.00740 0.02623 0.01881 -2.91592 D155 1.44066 0.00010 -0.01097 0.01529 0.00433 1.44499 D156 -0.78355 -0.00006 -0.00818 0.01795 0.00978 -0.77377 D157 -1.10644 -0.00001 0.00016 -0.02443 -0.02426 -1.13070 D158 2.10318 -0.00017 -0.00383 -0.03002 -0.03385 2.06933 D159 0.98183 -0.00031 -0.00009 -0.02455 -0.02464 0.95719 D160 -2.09174 -0.00047 -0.00408 -0.03014 -0.03423 -2.12597 D161 3.06734 -0.00011 0.00023 -0.02148 -0.02125 3.04609 D162 -0.00622 -0.00027 -0.00376 -0.02707 -0.03084 -0.03706 D163 -0.14423 -0.00029 -0.01852 -0.02065 -0.03931 -0.18354 D164 -2.32057 -0.00008 -0.01861 -0.01939 -0.03806 -2.35864 D165 1.93256 -0.00012 -0.01924 -0.01895 -0.03825 1.89431 D166 -2.15845 0.00011 -0.00731 0.00850 0.00110 -2.15735 D167 1.23283 -0.00009 -0.00454 -0.01139 -0.01603 1.21680 D168 -0.09765 0.00032 -0.00653 0.00809 0.00166 -0.09599 D169 -2.98955 0.00011 -0.00376 -0.01180 -0.01547 -3.00503 D170 1.99179 -0.00025 -0.00680 0.00316 -0.00364 1.98816 D171 -0.90011 -0.00045 -0.00402 -0.01673 -0.02077 -0.92088 D172 0.01179 0.00011 -0.01385 0.00642 -0.00741 0.00438 D173 -2.10841 0.00003 -0.01471 0.01142 -0.00326 -2.11167 D174 2.08830 0.00058 -0.01482 0.01660 0.00182 2.09012 D175 -0.01228 0.00008 -0.00047 0.00812 0.00765 -0.00464 D176 3.13009 0.00025 -0.00041 0.01122 0.01081 3.14090 D177 3.13802 0.00003 -0.00037 0.00404 0.00368 -3.14148 D178 -0.00279 0.00020 -0.00030 0.00715 0.00685 0.00406 D179 3.10386 0.00004 0.00112 0.00094 0.00207 3.10592 D180 0.06671 0.00022 -0.00180 0.01097 0.00916 0.07587 D181 -0.03850 -0.00013 0.00106 -0.00207 -0.00101 -0.03951 D182 -3.07565 0.00006 -0.00186 0.00795 0.00609 -3.06956 D183 -3.06641 -0.00029 0.00134 -0.00483 -0.00349 -3.06990 D184 0.94663 -0.00012 0.00125 -0.00661 -0.00536 0.94127 D185 -0.85477 0.00003 0.00202 -0.00352 -0.00151 -0.85627 D186 0.26557 -0.00005 0.02616 -0.03209 -0.00592 0.25965 D187 -2.00956 -0.00064 0.02621 -0.03977 -0.01354 -2.02310 D188 2.45227 -0.00051 0.02789 -0.03778 -0.00991 2.44236 D189 2.99025 0.00044 0.01218 -0.00126 0.01092 3.00117 D190 0.75079 0.00054 0.01258 -0.00231 0.01028 0.76107 D191 -1.43396 0.00031 0.01224 -0.00329 0.00896 -1.42500 D192 2.07230 0.00117 -0.02232 0.04839 0.02606 2.09836 D193 -0.18117 0.00059 -0.02313 0.04158 0.01845 -0.16272 D194 -2.43013 0.00079 -0.02487 0.04679 0.02194 -2.40819 D195 -1.83667 -0.00062 0.01640 -0.03636 -0.01996 -1.85663 D196 0.38080 -0.00046 0.01659 -0.03516 -0.01857 0.36223 D197 2.60553 -0.00048 0.01694 -0.03348 -0.01654 2.58899 D198 2.61205 -0.00010 0.01456 -0.01649 -0.00195 2.61010 D199 -1.52032 0.00006 0.01449 -0.01292 0.00157 -1.51875 D200 0.72058 0.00043 0.01378 -0.00892 0.00487 0.72545 Item Value Threshold Converged? Maximum Force 0.003274 0.002500 NO RMS Force 0.000517 0.001667 YES Maximum Displacement 0.325760 0.010000 NO RMS Displacement 0.062939 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H29N7O14P2)] Deg. of freedom 213 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 9.551106 1.972173 -1.840647 2 6 0 6.576471 1.203537 1.239569 3 6 0 -9.636640 -0.665717 -0.414766 4 6 0 -8.332533 -1.432374 -0.468532 5 6 0 -7.126603 -0.851464 -0.424604 6 6 0 -8.101598 1.316474 -0.408378 7 6 0 2.913140 -1.304827 0.271510 8 6 0 -3.166234 -0.937332 1.040738 9 6 0 8.131982 2.362280 0.378155 10 6 0 9.122461 3.293836 0.000629 11 6 0 7.974525 1.264021 -0.470488 12 6 0 4.309012 -1.692199 -0.158671 13 6 0 -3.699404 0.401297 0.593948 14 6 0 5.172787 -2.217181 1.002343 15 6 0 -4.503502 1.133286 1.687745 16 6 0 6.594361 -1.966729 0.456077 17 6 0 -5.365861 2.075128 0.828843 18 6 0 6.418103 -0.720277 -0.438755 19 6 0 -5.659354 1.210357 -0.420167 20 6 0 -9.361094 0.828422 -0.453382 21 6 0 -10.441780 1.845772 -0.535872 22 7 0 9.399101 4.395652 0.740710 23 7 0 -11.722095 1.348988 -0.581462 24 7 0 9.825086 3.075298 -1.125767 25 7 0 8.657517 1.009469 -1.592303 26 7 0 7.241464 2.312708 1.439586 27 7 0 6.965733 0.507201 0.105534 28 7 0 -6.968522 0.539605 -0.324338 29 8 0 4.987611 -3.603233 1.257810 30 8 0 -3.734524 1.777581 2.664248 31 8 0 6.975224 -3.037790 -0.379205 32 8 0 -4.513520 3.170998 0.515941 33 8 0 0.147964 -0.185814 -2.180838 34 8 0 -1.790807 -3.889186 -0.695576 35 8 0 -10.232539 3.059749 -0.567187 36 8 0 0.185197 0.248476 0.377488 37 8 0 -1.096843 -3.039627 1.669032 38 8 0 5.012308 -0.548133 -0.634730 39 8 0 -4.628588 0.244703 -0.494322 40 8 0 2.125519 -1.003093 -0.904713 41 8 0 -2.351894 -1.479864 -0.027682 42 8 0 -0.033786 -2.190536 -0.604537 43 15 0 0.573371 -0.655865 -0.716144 44 15 0 -1.325921 -2.672326 0.256755 45 1 0 10.157066 1.837736 -2.736248 46 1 0 5.769807 0.844567 1.866759 47 1 0 -10.280706 -0.964830 -1.260929 48 1 0 -10.209926 -0.942696 0.490448 49 1 0 -8.376275 -2.516563 -0.545345 50 1 0 -6.197874 -1.405300 -0.471916 51 1 0 -7.961634 2.394048 -0.443270 52 1 0 2.455136 -2.148294 0.803443 53 1 0 2.931567 -0.426593 0.924122 54 1 0 -3.981625 -1.634577 1.261790 55 1 0 -2.554076 -0.792672 1.934792 56 1 0 4.257634 -2.470628 -0.932270 57 1 0 -2.857375 1.023663 0.265820 58 1 0 5.003408 -1.618492 1.908003 59 1 0 -5.150288 0.414095 2.202765 60 1 0 7.325002 -1.798627 1.259820 61 1 0 -6.275612 2.407800 1.339006 62 1 0 6.934138 -0.884438 -1.389377 63 1 0 -5.641653 1.826405 -1.331085 64 1 0 10.030620 5.085276 0.358782 65 1 0 8.802429 4.639165 1.517715 66 1 0 -12.479611 2.017544 -0.605867 67 1 0 -11.942855 0.368524 -0.498110 68 1 0 4.550366 -3.717504 2.112896 69 1 0 -3.388830 2.588208 2.250680 70 1 0 6.713288 -3.853329 0.082516 71 1 0 -5.044885 3.894730 0.152274 72 1 0 0.362314 -0.833816 -2.874764 73 1 0 -2.075905 -4.637737 -0.142944 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1455851 0.0187657 0.0173548 726 basis functions, 1396 primitive gaussians, 726 cartesian basis functions 173 alpha electrons 173 beta electrons nuclear repulsion energy 5766.4600329089 Hartrees. NAtoms= 73 NActive= 73 NUniq= 73 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 1.94D+04 ExpMxC= 2.91D+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) = -2936.89239219 A.U. after 12 cycles Convg = 0.2477D-08 -V/T = 2.0078 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002417237 RMS 0.000410592 Step number 15 out of a maximum of 421 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.80D-01 RLast= 3.58D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00243 0.00276 0.00287 0.00395 0.00599 Eigenvalues --- 0.00745 0.00895 0.01042 0.01242 0.01260 Eigenvalues --- 0.01319 0.01401 0.01416 0.01827 0.01856 Eigenvalues --- 0.01887 0.01981 0.02100 0.02183 0.02212 Eigenvalues --- 0.02235 0.02301 0.02326 0.02355 0.02370 Eigenvalues --- 0.02400 0.02412 0.02522 0.02567 0.02601 Eigenvalues --- 0.02720 0.02842 0.02891 0.03040 0.03079 Eigenvalues --- 0.03097 0.03214 0.03246 0.03437 0.03638 Eigenvalues --- 0.03671 0.03740 0.04327 0.04333 0.04598 Eigenvalues --- 0.04901 0.04908 0.05075 0.05093 0.05128 Eigenvalues --- 0.05197 0.05329 0.05362 0.05403 0.05461 Eigenvalues --- 0.05472 0.05509 0.05547 0.05647 0.05680 Eigenvalues --- 0.05782 0.05792 0.05817 0.05883 0.05952 Eigenvalues --- 0.06308 0.06501 0.06807 0.07132 0.07232 Eigenvalues --- 0.07833 0.07890 0.08225 0.08361 0.09775 Eigenvalues --- 0.09818 0.09925 0.11095 0.11575 0.11697 Eigenvalues --- 0.12805 0.13092 0.13476 0.13799 0.13890 Eigenvalues --- 0.13946 0.14430 0.14775 0.15583 0.15613 Eigenvalues --- 0.15836 0.15929 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16004 0.16006 Eigenvalues --- 0.16014 0.16046 0.16102 0.16339 0.16577 Eigenvalues --- 0.16639 0.17016 0.17056 0.17608 0.18974 Eigenvalues --- 0.19259 0.19667 0.20085 0.20971 0.21430 Eigenvalues --- 0.21941 0.21977 0.22021 0.22118 0.22156 Eigenvalues --- 0.23305 0.23365 0.23595 0.23854 0.24056 Eigenvalues --- 0.24588 0.24768 0.24948 0.24995 0.24998 Eigenvalues --- 0.25000 0.25011 0.25049 0.25056 0.25158 Eigenvalues --- 0.25276 0.25670 0.26163 0.27378 0.27709 Eigenvalues --- 0.27809 0.28183 0.28429 0.28637 0.33859 Eigenvalues --- 0.34005 0.34131 0.34151 0.34154 0.34191 Eigenvalues --- 0.34206 0.34225 0.34239 0.34252 0.34290 Eigenvalues --- 0.34345 0.34496 0.34509 0.34748 0.37148 Eigenvalues --- 0.37628 0.38472 0.39079 0.39781 0.39835 Eigenvalues --- 0.40395 0.40552 0.41226 0.41579 0.41660 Eigenvalues --- 0.41903 0.43204 0.44036 0.44639 0.48397 Eigenvalues --- 0.48502 0.49415 0.49629 0.50166 0.50502 Eigenvalues --- 0.50588 0.51031 0.51140 0.51418 0.51650 Eigenvalues --- 0.51785 0.52031 0.53123 0.53418 0.55067 Eigenvalues --- 0.55272 0.55648 0.55930 0.56917 0.57420 Eigenvalues --- 0.58453 0.61060 0.61171 0.61203 0.64006 Eigenvalues --- 0.65874 0.70650 0.72250 0.76920 0.79182 Eigenvalues --- 0.91927 0.93846 0.95374 0.95683 0.98311 Eigenvalues --- 0.99186 0.99620 1.011551000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.141 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.07749 0.10487 -0.20654 0.06901 -0.04483 Cosine: 0.932 > 0.500 Length: 0.998 GDIIS step was calculated using 5 of the last 15 vectors. Iteration 1 RMS(Cart)= 0.13347596 RMS(Int)= 0.00144746 Iteration 2 RMS(Cart)= 0.00556043 RMS(Int)= 0.00004217 Iteration 3 RMS(Cart)= 0.00000381 RMS(Int)= 0.00004215 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004215 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.53745 0.00011 -0.00020 -0.00004 -0.00024 2.53721 R2 2.52614 0.00015 -0.00010 -0.00016 -0.00025 2.52589 R3 2.05916 -0.00104 0.00150 -0.00012 0.00138 2.06054 R4 2.47293 0.00063 -0.00068 0.00027 -0.00041 2.47252 R5 2.62015 -0.00079 0.00074 -0.00024 0.00050 2.62065 R6 2.04661 -0.00084 0.00118 -0.00024 0.00094 2.04755 R7 2.86052 -0.00066 0.00106 0.00014 0.00119 2.86170 R8 2.87205 -0.00046 0.00057 0.00021 0.00077 2.87282 R9 2.08751 -0.00013 0.00005 -0.00031 -0.00026 2.08725 R10 2.09136 -0.00023 0.00027 -0.00017 0.00010 2.09146 R11 2.53086 0.00003 -0.00016 -0.00015 -0.00031 2.53055 R12 2.05562 -0.00119 0.00194 0.00052 0.00246 2.05808 R13 2.65244 -0.00114 0.00158 -0.00003 0.00156 2.65400 R14 2.04537 -0.00111 0.00168 0.00058 0.00225 2.04762 R15 2.55396 -0.00004 0.00010 0.00016 0.00026 2.55423 R16 2.60100 -0.00044 0.00013 -0.00061 -0.00047 2.60053 R17 2.05449 -0.00110 0.00176 0.00047 0.00223 2.05672 R18 2.85566 -0.00022 0.00015 -0.00033 -0.00018 2.85548 R19 2.73514 -0.00047 0.00166 0.00107 0.00273 2.73787 R20 2.07367 -0.00013 0.00016 -0.00002 0.00014 2.07381 R21 2.06797 -0.00012 0.00001 -0.00026 -0.00025 2.06771 R22 2.85081 0.00035 -0.00037 0.00058 0.00021 2.85102 R23 2.73783 -0.00007 0.00143 0.00155 0.00298 2.74081 R24 2.06999 -0.00007 -0.00006 -0.00009 -0.00015 2.06983 R25 2.06577 0.00001 0.00001 0.00012 0.00013 2.06590 R26 2.66670 -0.00007 -0.00008 -0.00027 -0.00035 2.66635 R27 2.63965 0.00008 -0.00005 0.00024 0.00019 2.63983 R28 2.61992 -0.00072 0.00101 0.00024 0.00125 2.62117 R29 2.56213 -0.00071 0.00115 0.00077 0.00192 2.56405 R30 2.54251 0.00012 -0.00007 -0.00020 -0.00026 2.54225 R31 2.52810 -0.00003 0.00000 -0.00051 -0.00050 2.52760 R32 2.62001 -0.00100 0.00101 -0.00056 0.00046 2.62047 R33 2.90899 -0.00015 -0.00038 -0.00162 -0.00202 2.90697 R34 2.69254 0.00054 -0.00081 -0.00043 -0.00127 2.69127 R35 2.07616 -0.00009 0.00018 -0.00023 -0.00005 2.07611 R36 2.91458 -0.00024 0.00049 0.00100 0.00153 2.91610 R37 2.72031 -0.00007 0.00062 0.00036 0.00097 2.72128 R38 2.07356 0.00013 -0.00001 0.00009 0.00008 2.07364 R39 2.91656 0.00001 0.00205 0.00414 0.00621 2.92277 R40 2.68627 -0.00006 0.00066 0.00107 0.00173 2.68800 R41 2.07641 -0.00022 -0.00010 -0.00101 -0.00111 2.07530 R42 2.90824 -0.00036 0.00029 0.00032 0.00064 2.90888 R43 2.64562 0.00019 -0.00132 -0.00168 -0.00300 2.64261 R44 2.07079 0.00029 -0.00036 0.00053 0.00018 2.07097 R45 2.91865 0.00073 -0.00046 0.00212 0.00169 2.92035 R46 2.66574 0.00119 -0.00299 -0.00265 -0.00564 2.66009 R47 2.07706 -0.00020 0.00066 0.00051 0.00117 2.07823 R48 2.92388 0.00017 -0.00140 -0.00147 -0.00289 2.92100 R49 2.68934 0.00168 -0.00070 0.00402 0.00332 2.69266 R50 2.06887 0.00003 -0.00011 0.00009 -0.00002 2.06885 R51 2.74033 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-0.00125 -0.00836 -0.00961 3.11876 D79 -0.00880 0.00019 0.00144 0.00449 0.00593 -0.00287 D80 3.13436 0.00014 -0.00023 -0.00039 -0.00062 3.13374 D81 0.01373 0.00001 0.00070 -0.00320 -0.00250 0.01122 D82 3.10800 0.00000 -0.00005 0.00026 0.00022 3.10823 D83 -3.12916 0.00005 0.00209 0.00083 0.00291 -3.12625 D84 -0.03489 0.00004 0.00134 0.00430 0.00564 -0.02925 D85 -2.74841 -0.00009 -0.00301 -0.00408 -0.00708 -2.75549 D86 1.48080 -0.00035 -0.00105 -0.00566 -0.00671 1.47409 D87 -0.71125 0.00009 -0.00313 -0.00155 -0.00469 -0.71594 D88 -0.65811 -0.00021 -0.00412 -0.00457 -0.00867 -0.66679 D89 -2.71209 -0.00047 -0.00216 -0.00615 -0.00831 -2.72040 D90 1.37905 -0.00003 -0.00425 -0.00204 -0.00629 1.37276 D91 1.40611 -0.00004 -0.00314 -0.00472 -0.00786 1.39825 D92 -0.64786 -0.00030 -0.00118 -0.00631 -0.00750 -0.65536 D93 -2.83991 0.00014 -0.00327 -0.00220 -0.00547 -2.84539 D94 2.66083 0.00063 -0.00359 0.01892 0.01533 2.67616 D95 0.53767 0.00007 -0.00141 0.01729 0.01587 0.55355 D96 -1.49653 0.00012 -0.00175 0.01813 0.01640 -1.48013 D97 -2.74559 0.00004 -0.00150 0.01469 0.01320 -2.73239 D98 1.37570 0.00014 -0.00117 0.01704 0.01587 1.39157 D99 -0.73514 0.00006 -0.00132 0.01563 0.01430 -0.72084 D100 -0.63777 -0.00033 0.00031 0.01215 0.01249 -0.62528 D101 -2.79966 -0.00023 0.00064 0.01450 0.01515 -2.78451 D102 1.37268 -0.00031 0.00049 0.01309 0.01359 1.38627 D103 1.40964 -0.00002 -0.00043 0.01691 0.01649 1.42613 D104 -0.75225 0.00008 -0.00010 0.01926 0.01915 -0.73310 D105 -2.86310 -0.00000 -0.00025 0.01785 0.01759 -2.84551 D106 2.54239 -0.00032 -0.00547 -0.01918 -0.02464 2.51775 D107 0.40622 -0.00002 -0.00690 -0.01714 -0.02405 0.38217 D108 -1.64993 -0.00008 -0.00781 -0.01983 -0.02763 -1.67756 D109 0.53473 0.00012 0.00780 -0.00845 -0.00069 0.53404 D110 -1.46093 0.00005 0.00697 -0.01133 -0.00437 -1.46530 D111 2.64602 -0.00008 0.00661 -0.01447 -0.00786 2.63816 D112 2.62985 -0.00014 0.00653 -0.01281 -0.00630 2.62354 D113 0.63419 -0.00022 0.00570 -0.01570 -0.00999 0.62420 D114 -1.54205 -0.00034 0.00534 -0.01883 -0.01348 -1.55553 D115 -1.50558 0.00009 0.00657 -0.01000 -0.00346 -1.50904 D116 2.78195 0.00001 0.00574 -0.01289 -0.00714 2.77480 D117 0.60571 -0.00012 0.00538 -0.01603 -0.01063 0.59507 D118 -1.95153 0.00012 -0.01897 -0.03915 -0.05812 -2.00966 D119 2.36920 -0.00034 -0.01644 -0.03962 -0.05605 2.31315 D120 0.23263 -0.00050 -0.01616 -0.04329 -0.05945 0.17318 D121 0.62345 0.00032 0.00610 -0.00431 0.00176 0.62521 D122 -1.41104 0.00003 0.00903 -0.00995 -0.00093 -1.41197 D123 2.74781 -0.00004 0.00892 -0.01051 -0.00162 2.74619 D124 2.79388 0.00008 0.00812 -0.00599 0.00211 2.79599 D125 0.75939 -0.00021 0.01105 -0.01163 -0.00058 0.75881 D126 -1.36494 -0.00029 0.01093 -0.01219 -0.00127 -1.36621 D127 -1.38408 -0.00010 0.00791 -0.01145 -0.00355 -1.38763 D128 2.86462 -0.00040 0.01084 -0.01708 -0.00624 2.85838 D129 0.74028 -0.00047 0.01072 -0.01765 -0.00693 0.73335 D130 1.32453 -0.00007 -0.02939 -0.02298 -0.05237 1.27216 D131 -0.70469 0.00013 -0.02908 -0.02285 -0.05191 -0.75660 D132 -2.83008 0.00031 -0.02977 -0.01732 -0.04711 -2.87720 D133 1.86389 0.00003 -0.00968 0.01555 0.00589 1.86978 D134 -0.24254 0.00015 -0.00910 0.01915 0.01005 -0.23249 D135 -2.34393 0.00014 -0.00966 0.01512 0.00547 -2.33846 D136 -2.39755 -0.00001 -0.01022 0.01782 0.00759 -2.38995 D137 1.77921 0.00011 -0.00965 0.02142 0.01175 1.79096 D138 -0.32218 0.00011 -0.01021 0.01739 0.00718 -0.31500 D139 -0.24899 -0.00038 -0.00502 0.01611 0.01109 -0.23790 D140 -2.35542 -0.00026 -0.00445 0.01970 0.01525 -2.34017 D141 1.82638 -0.00026 -0.00501 0.01568 0.01067 1.83705 D142 -0.77352 -0.00010 0.00813 0.02119 0.02934 -0.74418 D143 -2.72225 0.00009 0.00984 0.02029 0.03014 -2.69211 D144 1.40811 0.00050 0.00511 0.02559 0.03068 1.43879 D145 1.68498 -0.00043 -0.01055 -0.00940 -0.01994 1.66504 D146 -0.41027 -0.00044 -0.01040 -0.00600 -0.01641 -0.42668 D147 -2.47854 -0.00020 -0.01083 -0.00421 -0.01501 -2.49355 D148 -2.64738 0.00000 -0.01436 -0.00337 -0.01773 -2.66512 D149 1.54055 -0.00001 -0.01421 0.00003 -0.01420 1.52635 D150 -0.52772 0.00023 -0.01464 0.00183 -0.01280 -0.54052 D151 -0.44172 0.00000 -0.01269 -0.00307 -0.01577 -0.45748 D152 -2.53697 -0.00001 -0.01254 0.00032 -0.01223 -2.54920 D153 1.67795 0.00023 -0.01297 0.00212 -0.01083 1.66712 D154 -2.91592 0.00001 0.00635 0.01317 0.01949 -2.89642 D155 1.44499 0.00004 0.00906 0.01020 0.01929 1.46428 D156 -0.77377 0.00003 0.00670 0.01159 0.01829 -0.75548 D157 -1.13070 -0.00009 -0.00361 -0.02589 -0.02949 -1.16019 D158 2.06933 -0.00011 -0.00271 -0.03026 -0.03297 2.03637 D159 0.95719 -0.00026 -0.00354 -0.02802 -0.03156 0.92563 D160 -2.12597 -0.00027 -0.00264 -0.03240 -0.03503 -2.16100 D161 3.04609 -0.00022 -0.00263 -0.02603 -0.02866 3.01743 D162 -0.03706 -0.00024 -0.00173 -0.03041 -0.03214 -0.06920 D163 -0.18354 -0.00014 0.00682 -0.02272 -0.01587 -0.19940 D164 -2.35864 -0.00009 0.00611 -0.02049 -0.01437 -2.37301 D165 1.89431 -0.00012 0.00575 -0.02019 -0.01442 1.87989 D166 -2.15735 -0.00011 0.00504 0.00701 0.01213 -2.14523 D167 1.21680 -0.00022 0.00050 -0.00760 -0.00706 1.20973 D168 -0.09599 0.00027 0.00359 0.00810 0.01164 -0.08435 D169 -3.00503 0.00015 -0.00096 -0.00652 -0.00754 -3.01257 D170 1.98816 -0.00003 0.00417 0.00296 0.00714 1.99530 D171 -0.92088 -0.00014 -0.00038 -0.01165 -0.01204 -0.93292 D172 0.00438 0.00030 0.01088 0.01465 0.02556 0.02994 D173 -2.11167 -0.00024 0.01262 0.01357 0.02620 -2.08547 D174 2.09012 -0.00010 0.01231 0.01530 0.02758 2.11770 D175 -0.00464 0.00009 0.00030 0.00754 0.00784 0.00320 D176 3.14090 0.00009 0.00037 0.00923 0.00960 -3.13268 D177 -3.14148 0.00008 -0.00062 0.00591 0.00529 -3.13619 D178 0.00406 0.00009 -0.00055 0.00759 0.00705 0.01111 D179 3.10592 -0.00011 -0.00013 -0.00292 -0.00306 3.10287 D180 0.07587 0.00015 0.00266 0.00984 0.01250 0.08837 D181 -0.03951 -0.00012 -0.00021 -0.00456 -0.00477 -0.04428 D182 -3.06956 0.00015 0.00259 0.00820 0.01079 -3.05877 D183 -3.06990 -0.00025 -0.00097 -0.00493 -0.00590 -3.07580 D184 0.94127 0.00038 -0.00236 -0.00276 -0.00512 0.93615 D185 -0.85627 -0.00048 -0.00122 -0.00610 -0.00732 -0.86360 D186 0.25965 -0.00034 -0.01550 -0.02586 -0.04135 0.21830 D187 -2.02310 -0.00022 -0.01750 -0.02927 -0.04678 -2.06988 D188 2.44236 -0.00054 -0.01693 -0.02947 -0.04640 2.39596 D189 3.00117 0.00020 -0.00484 0.00356 -0.00128 2.99988 D190 0.76107 0.00065 -0.00589 0.00571 -0.00018 0.76088 D191 -1.42500 0.00041 -0.00590 0.00338 -0.00252 -1.42752 D192 2.09836 0.00074 0.01811 0.04179 0.05990 2.15826 D193 -0.16272 0.00074 0.01640 0.03788 0.05428 -0.10844 D194 -2.40819 0.00106 0.01803 0.04276 0.06079 -2.34740 D195 -1.85663 -0.00047 -0.01368 -0.03083 -0.04451 -1.90114 D196 0.36223 -0.00072 -0.01349 -0.03246 -0.04595 0.31628 D197 2.58899 -0.00076 -0.01260 -0.03096 -0.04356 2.54544 D198 2.61010 0.00004 -0.00901 -0.01263 -0.02163 2.58847 D199 -1.51875 -0.00002 -0.00775 -0.01043 -0.01819 -1.53694 D200 0.72545 -0.00035 -0.00668 -0.01068 -0.01736 0.70809 Item Value Threshold Converged? Maximum Force 0.002417 0.002500 YES RMS Force 0.000411 0.001667 YES Maximum Displacement 0.479735 0.010000 NO RMS Displacement 0.135168 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H29N7O14P2)] Deg. of freedom 213 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 9.582055 1.885661 -1.743641 2 6 0 6.431817 1.325669 1.202897 3 6 0 -9.596186 -0.575269 -0.247362 4 6 0 -8.310346 -1.368001 -0.354324 5 6 0 -7.093085 -0.810625 -0.383037 6 6 0 -8.025498 1.376893 -0.358058 7 6 0 2.841944 -1.305252 0.272138 8 6 0 -3.151646 -1.010171 0.945744 9 6 0 8.036552 2.425459 0.354827 10 6 0 9.044357 3.334154 -0.031764 11 6 0 7.928118 1.269925 -0.422618 12 6 0 4.259902 -1.691142 -0.079665 13 6 0 -3.628652 0.349351 0.498173 14 6 0 5.084436 -2.135988 1.140430 15 6 0 -4.375169 1.126196 1.602933 16 6 0 6.525859 -1.900144 0.631671 17 6 0 -5.224240 2.089988 0.754598 18 6 0 6.365759 -0.710581 -0.341731 19 6 0 -5.584926 1.219963 -0.471055 20 6 0 -9.294521 0.912476 -0.329339 21 6 0 -10.360310 1.950349 -0.380209 22 7 0 9.280504 4.485081 0.646916 23 7 0 -11.650817 1.474282 -0.344084 24 7 0 9.810071 3.040719 -1.098258 25 7 0 8.672684 0.941073 -1.483989 26 7 0 7.088626 2.445272 1.367243 27 7 0 6.884738 0.553394 0.143824 28 7 0 -6.904585 0.579581 -0.317958 29 8 0 4.899061 -3.508560 1.464442 30 8 0 -3.558705 1.755670 2.547762 31 8 0 6.951169 -3.013030 -0.118067 32 8 0 -4.340723 3.151412 0.403735 33 8 0 0.170028 -0.321106 -2.341006 34 8 0 -1.796200 -3.993184 -0.811800 35 8 0 -10.131447 3.158346 -0.455851 36 8 0 0.079782 0.193171 0.203778 37 8 0 -1.098056 -3.147581 1.558132 38 8 0 4.965270 -0.562237 -0.585886 39 8 0 -4.583861 0.227498 -0.572544 40 8 0 2.103262 -1.057812 -0.949417 41 8 0 -2.379320 -1.596163 -0.133007 42 8 0 -0.049545 -2.277128 -0.711327 43 15 0 0.535734 -0.737385 -0.841846 44 15 0 -1.339968 -2.778258 0.148025 45 1 0 10.225501 1.700766 -2.604307 46 1 0 5.587410 1.008658 1.803306 47 1 0 -10.288981 -0.877039 -1.052936 48 1 0 -10.126344 -0.825102 0.691479 49 1 0 -8.378342 -2.453464 -0.411419 50 1 0 -6.176504 -1.381847 -0.470658 51 1 0 -7.867666 2.451740 -0.423921 52 1 0 2.368854 -2.130792 0.818937 53 1 0 2.824613 -0.399950 0.886443 54 1 0 -3.992558 -1.670791 1.182700 55 1 0 -2.519516 -0.887926 1.829271 56 1 0 4.251905 -2.511099 -0.810826 57 1 0 -2.762482 0.926392 0.150480 58 1 0 4.874998 -1.490175 2.003624 59 1 0 -5.035685 0.442732 2.148473 60 1 0 7.222179 -1.668273 1.450714 61 1 0 -6.106692 2.461100 1.285742 62 1 0 6.913112 -0.926029 -1.264331 63 1 0 -5.584560 1.822490 -1.390725 64 1 0 9.915474 5.158615 0.240449 65 1 0 8.632455 4.781136 1.363410 66 1 0 -12.397844 2.156246 -0.342334 67 1 0 -11.882260 0.500701 -0.213133 68 1 0 4.477054 -3.583397 2.331320 69 1 0 -3.163046 2.517823 2.088888 70 1 0 6.656173 -3.800164 0.373377 71 1 0 -4.854420 3.897619 0.060962 72 1 0 0.434133 -0.985301 -3.003838 73 1 0 -2.035013 -4.763657 -0.264915 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1430640 0.0191130 0.0175887 726 basis functions, 1396 primitive gaussians, 726 cartesian basis functions 173 alpha electrons 173 beta electrons nuclear repulsion energy 5780.2595521383 Hartrees. NAtoms= 73 NActive= 73 NUniq= 73 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 1.94D+04 ExpMxC= 2.91D+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 2 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2936.89285250 A.U. after 13 cycles Convg = 0.2626D-08 -V/T = 2.0078 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002900679 RMS 0.000566381 Step number 16 out of a maximum of 421 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.24D+00 RLast= 2.90D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00220 0.00254 0.00288 0.00314 0.00505 Eigenvalues --- 0.00720 0.00867 0.01021 0.01239 0.01259 Eigenvalues --- 0.01318 0.01401 0.01457 0.01784 0.01842 Eigenvalues --- 0.01866 0.01976 0.02100 0.02161 0.02192 Eigenvalues --- 0.02231 0.02290 0.02325 0.02356 0.02374 Eigenvalues --- 0.02405 0.02436 0.02519 0.02566 0.02602 Eigenvalues --- 0.02721 0.02852 0.02911 0.03054 0.03087 Eigenvalues --- 0.03136 0.03215 0.03267 0.03500 0.03647 Eigenvalues --- 0.03720 0.03886 0.04317 0.04350 0.04610 Eigenvalues --- 0.04877 0.04921 0.05068 0.05097 0.05132 Eigenvalues --- 0.05196 0.05335 0.05375 0.05420 0.05461 Eigenvalues --- 0.05506 0.05509 0.05543 0.05665 0.05718 Eigenvalues --- 0.05766 0.05778 0.05820 0.05873 0.05957 Eigenvalues --- 0.06233 0.06477 0.06794 0.07130 0.07191 Eigenvalues --- 0.07834 0.07879 0.08261 0.08360 0.09744 Eigenvalues --- 0.09813 0.09916 0.11090 0.11580 0.11686 Eigenvalues --- 0.12784 0.13093 0.13555 0.13831 0.13895 Eigenvalues --- 0.13978 0.14424 0.14793 0.15524 0.15642 Eigenvalues --- 0.15847 0.15957 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16002 0.16006 Eigenvalues --- 0.16014 0.16042 0.16098 0.16323 0.16589 Eigenvalues --- 0.16676 0.17002 0.17483 0.17717 0.19032 Eigenvalues --- 0.19647 0.19851 0.20082 0.21004 0.21456 Eigenvalues --- 0.21947 0.21991 0.22013 0.22122 0.22293 Eigenvalues --- 0.23329 0.23371 0.23597 0.23825 0.24426 Eigenvalues --- 0.24602 0.24812 0.24937 0.24993 0.24998 Eigenvalues --- 0.24999 0.25004 0.25033 0.25058 0.25178 Eigenvalues --- 0.25303 0.25681 0.26289 0.27621 0.27762 Eigenvalues --- 0.27928 0.28257 0.28428 0.28633 0.33857 Eigenvalues --- 0.34006 0.34135 0.34153 0.34163 0.34190 Eigenvalues --- 0.34215 0.34226 0.34249 0.34253 0.34305 Eigenvalues --- 0.34346 0.34498 0.34509 0.34748 0.37145 Eigenvalues --- 0.37641 0.38385 0.39054 0.39785 0.39841 Eigenvalues --- 0.40417 0.40547 0.41366 0.41582 0.41752 Eigenvalues --- 0.43204 0.43503 0.44031 0.44649 0.48400 Eigenvalues --- 0.48505 0.49434 0.49602 0.50382 0.50542 Eigenvalues --- 0.50945 0.51137 0.51287 0.51437 0.51784 Eigenvalues --- 0.51874 0.52151 0.53127 0.53415 0.55237 Eigenvalues --- 0.55530 0.55854 0.56412 0.57236 0.57539 Eigenvalues --- 0.58527 0.61060 0.61173 0.61203 0.64143 Eigenvalues --- 0.65967 0.71871 0.75095 0.76942 0.84393 Eigenvalues --- 0.90935 0.93851 0.95326 0.95802 0.98321 Eigenvalues --- 0.99205 0.99615 1.030291000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.542 < 0.560 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.55119 -0.32760 -0.25280 0.02114 -0.02384 DIIS coeff's: 0.03191 Cosine: 0.916 > 0.620 Length: 0.990 GDIIS step was calculated using 6 of the last 16 vectors. Iteration 1 RMS(Cart)= 0.17027555 RMS(Int)= 0.00273596 Iteration 2 RMS(Cart)= 0.01085642 RMS(Int)= 0.00009241 Iteration 3 RMS(Cart)= 0.00002270 RMS(Int)= 0.00009220 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009220 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.53721 0.00019 -0.00019 0.00006 -0.00012 2.53710 R2 2.52589 0.00037 -0.00019 -0.00003 -0.00020 2.52569 R3 2.06054 -0.00150 0.00136 -0.00112 0.00024 2.06078 R4 2.47252 0.00086 -0.00046 0.00090 0.00043 2.47295 R5 2.62065 -0.00106 0.00058 -0.00087 -0.00028 2.62037 R6 2.04755 -0.00122 0.00093 -0.00093 0.00001 2.04756 R7 2.86170 -0.00099 0.00112 -0.00043 0.00066 2.86236 R8 2.87282 -0.00071 0.00070 -0.00009 0.00059 2.87341 R9 2.08725 -0.00013 -0.00020 -0.00025 -0.00045 2.08680 R10 2.09146 -0.00022 0.00008 0.00010 0.00018 2.09164 R11 2.53055 0.00019 -0.00030 0.00039 0.00008 2.53064 R12 2.05808 -0.00204 0.00228 -0.00108 0.00120 2.05928 R13 2.65400 -0.00161 0.00163 -0.00091 0.00074 2.65474 R14 2.04762 -0.00205 0.00206 -0.00122 0.00084 2.04846 R15 2.55423 -0.00011 0.00013 0.00017 0.00030 2.55453 R16 2.60053 -0.00059 -0.00025 -0.00108 -0.00130 2.59923 R17 2.05672 -0.00187 0.00204 -0.00082 0.00122 2.05794 R18 2.85548 -0.00028 -0.00015 -0.00063 -0.00078 2.85470 R19 2.73787 -0.00125 0.00228 -0.00068 0.00160 2.73947 R20 2.07381 -0.00031 0.00013 -0.00060 -0.00047 2.07334 R21 2.06771 0.00004 -0.00010 0.00033 0.00024 2.06795 R22 2.85102 0.00052 0.00012 0.00150 0.00162 2.85264 R23 2.74081 -0.00066 0.00240 0.00082 0.00323 2.74403 R24 2.06983 -0.00017 -0.00000 -0.00046 -0.00046 2.06937 R25 2.06590 -0.00008 0.00014 -0.00008 0.00006 2.06596 R26 2.66635 -0.00006 -0.00028 -0.00031 -0.00060 2.66576 R27 2.63983 0.00003 0.00015 0.00032 0.00045 2.64028 R28 2.62117 -0.00112 0.00116 -0.00046 0.00070 2.62187 R29 2.56405 -0.00105 0.00155 0.00074 0.00228 2.56633 R30 2.54225 0.00028 -0.00022 -0.00012 -0.00034 2.54191 R31 2.52760 0.00033 -0.00042 -0.00007 -0.00049 2.52711 R32 2.62047 -0.00128 0.00054 -0.00149 -0.00094 2.61952 R33 2.90697 0.00002 -0.00132 -0.00163 -0.00290 2.90407 R34 2.69127 0.00075 -0.00137 0.00013 -0.00123 2.69004 R35 2.07611 -0.00001 0.00004 0.00033 0.00037 2.07648 R36 2.91610 -0.00037 0.00099 -0.00047 0.00046 2.91657 R37 2.72128 -0.00010 0.00050 0.00083 0.00130 2.72257 R38 2.07364 -0.00010 -0.00024 -0.00040 -0.00064 2.07300 R39 2.92277 -0.00100 0.00532 0.00013 0.00549 2.92825 R40 2.68800 -0.00036 0.00141 0.00046 0.00187 2.68986 R41 2.07530 -0.00005 -0.00091 -0.00029 -0.00120 2.07410 R42 2.90888 -0.00007 0.00075 0.00052 0.00127 2.91015 R43 2.64261 0.00203 -0.00215 0.00342 0.00127 2.64389 R44 2.07097 0.00016 0.00056 0.00015 0.00071 2.07168 R45 2.92035 0.00088 0.00182 0.00338 0.00516 2.92551 R46 2.66009 0.00264 -0.00560 0.00181 -0.00380 2.65630 R47 2.07823 -0.00044 0.00099 -0.00007 0.00092 2.07916 R48 2.92100 0.00029 -0.00144 -0.00150 -0.00288 2.91812 R49 2.69266 0.00002 0.00160 0.00090 0.00250 2.69516 R50 2.06885 -0.00001 0.00015 0.00001 0.00016 2.06901 R51 2.74026 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0.00194 -0.00457 D78 3.11876 0.00010 -0.00200 0.00314 0.00113 3.11990 D79 -0.00287 -0.00015 0.00075 -0.00468 -0.00393 -0.00680 D80 3.13374 -0.00000 -0.00483 0.00055 -0.00427 3.12947 D81 0.01122 0.00011 -0.00279 0.00461 0.00182 0.01305 D82 3.10823 0.00013 0.00111 0.00898 0.01014 3.11836 D83 -3.12625 -0.00001 0.00182 0.00029 0.00211 -3.12415 D84 -0.02925 0.00002 0.00573 0.00465 0.01042 -0.01883 D85 -2.75549 -0.00006 -0.00312 -0.00946 -0.01254 -2.76802 D86 1.47409 -0.00031 -0.00198 -0.01113 -0.01311 1.46098 D87 -0.71594 0.00005 -0.00187 -0.00743 -0.00932 -0.72526 D88 -0.66679 -0.00017 -0.00405 -0.01210 -0.01606 -0.68284 D89 -2.72040 -0.00042 -0.00291 -0.01377 -0.01663 -2.73702 D90 1.37276 -0.00005 -0.00280 -0.01007 -0.01284 1.35992 D91 1.39825 -0.00005 -0.00387 -0.01126 -0.01510 1.38315 D92 -0.65536 -0.00030 -0.00273 -0.01293 -0.01567 -0.67103 D93 -2.84539 0.00006 -0.00262 -0.00923 -0.01188 -2.85727 D94 2.67616 0.00038 0.01620 0.01999 0.03617 2.71233 D95 0.55355 -0.00004 0.01637 0.02004 0.03632 0.58987 D96 -1.48013 0.00000 0.01721 0.02086 0.03807 -1.44206 D97 -2.73239 -0.00006 0.01595 0.00151 0.01746 -2.71493 D98 1.39157 -0.00018 0.01718 0.00262 0.01980 1.41137 D99 -0.72084 -0.00005 0.01490 0.00186 0.01675 -0.70409 D100 -0.62528 -0.00010 0.01650 0.00065 0.01717 -0.60812 D101 -2.78451 -0.00023 0.01773 0.00176 0.01951 -2.76500 D102 1.38627 -0.00009 0.01545 0.00100 0.01646 1.40272 D103 1.42613 -0.00006 0.01880 0.00381 0.02259 1.44871 D104 -0.73310 -0.00018 0.02003 0.00492 0.02493 -0.70817 D105 -2.84551 -0.00005 0.01775 0.00416 0.02188 -2.82363 D106 2.51775 -0.00042 -0.01468 -0.01596 -0.03064 2.48711 D107 0.38217 -0.00004 -0.01594 -0.01194 -0.02791 0.35426 D108 -1.67756 -0.00004 -0.01793 -0.01355 -0.03147 -1.70903 D109 0.53404 -0.00003 -0.00830 -0.00071 -0.00905 0.52500 D110 -1.46530 -0.00012 -0.01305 -0.00258 -0.01565 -1.48095 D111 2.63816 -0.00004 -0.01415 -0.00576 -0.01996 2.61819 D112 2.62354 -0.00021 -0.01195 -0.00537 -0.01734 2.60620 D113 0.62420 -0.00029 -0.01669 -0.00725 -0.02394 0.60026 D114 -1.55553 -0.00021 -0.01779 -0.01043 -0.02825 -1.58379 D115 -1.50904 0.00007 -0.01023 -0.00079 -0.01101 -1.52005 D116 2.77480 -0.00002 -0.01498 -0.00266 -0.01761 2.75719 D117 0.59507 0.00006 -0.01608 -0.00585 -0.02193 0.57315 D118 -2.00966 -0.00002 -0.03042 -0.06995 -0.10042 -2.11007 D119 2.31315 -0.00038 -0.02956 -0.06794 -0.09745 2.21570 D120 0.17318 -0.00060 -0.03064 -0.07393 -0.10457 0.06861 D121 0.62521 0.00030 -0.01143 0.00978 -0.00171 0.62351 D122 -1.41197 0.00038 -0.01649 0.01174 -0.00478 -1.41674 D123 2.74619 0.00021 -0.01388 0.00757 -0.00635 2.73984 D124 2.79599 -0.00013 -0.01350 0.00871 -0.00483 2.79117 D125 0.75881 -0.00005 -0.01856 0.01068 -0.00790 0.75092 D126 -1.36621 -0.00021 -0.01596 0.00650 -0.00947 -1.37568 D127 -1.38763 -0.00003 -0.01435 0.00578 -0.00857 -1.39620 D128 2.85838 0.00005 -0.01941 0.00775 -0.01164 2.84674 D129 0.73335 -0.00011 -0.01681 0.00357 -0.01322 0.72014 D130 1.27216 0.00034 -0.00544 -0.02912 -0.03462 1.23755 D131 -0.75660 0.00055 -0.00663 -0.02720 -0.03380 -0.79039 D132 -2.87720 0.00045 -0.00307 -0.02504 -0.02808 -2.90528 D133 1.86978 0.00015 0.01463 0.00744 0.02205 1.89183 D134 -0.23249 0.00019 0.01809 0.01224 0.03029 -0.20220 D135 -2.33846 0.00035 0.01431 0.01072 0.02504 -2.31341 D136 -2.38995 -0.00005 0.01684 0.00809 0.02492 -2.36504 D137 1.79096 -0.00001 0.02030 0.01290 0.03316 1.82412 D138 -0.31500 0.00016 0.01652 0.01137 0.02791 -0.28709 D139 -0.23790 -0.00043 0.01979 0.00680 0.02658 -0.21132 D140 -2.34017 -0.00039 0.02325 0.01160 0.03482 -2.30535 D141 1.83705 -0.00023 0.01947 0.01008 0.02957 1.86662 D142 -0.74418 -0.00008 0.02893 0.01618 0.04502 -0.69916 D143 -2.69211 -0.00011 0.02763 0.01647 0.04421 -2.64790 D144 1.43879 0.00031 0.02774 0.02105 0.04877 1.48755 D145 1.66504 0.00033 -0.00101 -0.01029 -0.01129 1.65375 D146 -0.42668 -0.00029 0.00226 -0.01709 -0.01482 -0.44150 D147 -2.49355 0.00001 0.00193 -0.01279 -0.01085 -2.50440 D148 -2.66512 0.00045 0.00390 -0.01126 -0.00736 -2.67248 D149 1.52635 -0.00017 0.00717 -0.01806 -0.01089 1.51545 D150 -0.54052 0.00013 0.00684 -0.01376 -0.00692 -0.54744 D151 -0.45748 0.00035 0.00220 -0.00837 -0.00617 -0.46365 D152 -2.54920 -0.00027 0.00548 -0.01518 -0.00970 -2.55890 D153 1.66712 0.00004 0.00514 -0.01087 -0.00573 1.66139 D154 -2.89642 -0.00001 0.01325 0.01395 0.02718 -2.86925 D155 1.46428 -0.00013 0.00872 0.01696 0.02570 1.48998 D156 -0.75548 0.00008 0.01020 0.01603 0.02623 -0.72925 D157 -1.16019 -0.00007 -0.02108 -0.03418 -0.05516 -1.21535 D158 2.03637 -0.00012 -0.02600 -0.03968 -0.06559 1.97078 D159 0.92563 -0.00015 -0.02255 -0.03643 -0.05908 0.86654 D160 -2.16100 -0.00019 -0.02747 -0.04194 -0.06951 -2.23051 D161 3.01743 -0.00022 -0.02013 -0.03556 -0.05569 2.96174 D162 -0.06920 -0.00027 -0.02505 -0.04107 -0.06611 -0.13531 D163 -0.19940 -0.00013 -0.02136 -0.01998 -0.04133 -0.24074 D164 -2.37301 -0.00010 -0.02009 -0.01871 -0.03883 -2.41184 D165 1.87989 -0.00019 -0.02033 -0.01994 -0.04032 1.83957 D166 -2.14523 -0.00009 0.00512 0.00306 0.00821 -2.13702 D167 1.20973 -0.00013 -0.00831 -0.01627 -0.02460 1.18514 D168 -0.08435 -0.00012 0.00528 0.00542 0.01072 -0.07363 D169 -3.01257 -0.00016 -0.00815 -0.01391 -0.02209 -3.03466 D170 1.99530 0.00016 0.00152 0.00678 0.00833 2.00363 D171 -0.93292 0.00011 -0.01191 -0.01255 -0.02448 -0.95740 D172 0.02994 0.00023 0.00865 0.01846 0.02714 0.05708 D173 -2.08547 -0.00002 0.00969 0.01603 0.02573 -2.05974 D174 2.11770 -0.00014 0.01165 0.01376 0.02541 2.14312 D175 0.00320 0.00008 0.00574 0.01157 0.01731 0.02051 D176 -3.13268 0.00001 0.00747 0.00891 0.01637 -3.11631 D177 -3.13619 0.00011 0.00356 0.01138 0.01495 -3.12124 D178 0.01111 0.00004 0.00529 0.00872 0.01401 0.02513 D179 3.10287 -0.00020 -0.00101 -0.00916 -0.01016 3.09271 D180 0.08837 0.00016 0.00844 0.01359 0.02202 0.11039 D181 -0.04428 -0.00013 -0.00269 -0.00657 -0.00925 -0.05353 D182 -3.05877 0.00023 0.00676 0.01618 0.02292 -3.03585 D183 -3.07580 -0.00053 -0.00373 -0.00907 -0.01280 -3.08859 D184 0.93615 0.00052 -0.00365 -0.00285 -0.00650 0.92965 D185 -0.86360 -0.00030 -0.00387 -0.00760 -0.01146 -0.87506 D186 0.21830 -0.00033 -0.01800 -0.03727 -0.05527 0.16303 D187 -2.06988 0.00046 -0.02257 -0.03698 -0.05955 -2.12943 D188 2.39596 -0.00087 -0.02124 -0.04340 -0.06464 2.33132 D189 2.99988 0.00005 0.00446 0.00524 0.00971 3.00959 D190 0.76088 0.00072 0.00505 0.00952 0.01456 0.77545 D191 -1.42752 0.00056 0.00341 0.00702 0.01044 -1.41708 D192 2.15826 0.00026 0.03336 0.05633 0.08970 2.24796 D193 -0.10844 0.00100 0.02849 0.05673 0.08523 -0.02321 D194 -2.34740 0.00089 0.03237 0.05915 0.09151 -2.25589 D195 -1.90114 -0.00024 -0.02486 -0.04169 -0.06655 -1.96769 D196 0.31628 -0.00025 -0.02527 -0.04157 -0.06685 0.24943 D197 2.54544 -0.00079 -0.02351 -0.04300 -0.06650 2.47893 D198 2.58847 0.00041 -0.00883 -0.01197 -0.02080 2.56767 D199 -1.53694 0.00006 -0.00629 -0.01126 -0.01754 -1.55448 D200 0.70809 0.00026 -0.00528 -0.00764 -0.01293 0.69516 Item Value Threshold Converged? Maximum Force 0.002901 0.002500 NO RMS Force 0.000566 0.001667 YES Maximum Displacement 0.652099 0.010000 NO RMS Displacement 0.172540 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H29N7O14P2)] Deg. of freedom 213 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 9.633148 1.748406 -1.598349 2 6 0 6.237465 1.497535 1.107829 3 6 0 -9.527966 -0.426346 -0.078798 4 6 0 -8.279944 -1.268131 -0.246555 5 6 0 -7.046796 -0.757361 -0.355162 6 6 0 -7.896159 1.463737 -0.317910 7 6 0 2.719904 -1.286670 0.257283 8 6 0 -3.135373 -1.118417 0.875787 9 6 0 7.932346 2.493501 0.307758 10 6 0 8.987956 3.349704 -0.069808 11 6 0 7.864975 1.274122 -0.370977 12 6 0 4.162193 -1.658046 0.004467 13 6 0 -3.532429 0.262180 0.412061 14 6 0 4.931750 -2.010088 1.287238 15 6 0 -4.214789 1.096316 1.516881 16 6 0 6.395604 -1.786622 0.830790 17 6 0 -5.036701 2.085535 0.669852 18 6 0 6.262265 -0.672917 -0.236232 19 6 0 -5.465624 1.212710 -0.529631 20 6 0 -9.177601 1.047653 -0.207741 21 6 0 -10.207694 2.124058 -0.221891 22 7 0 9.192421 4.553547 0.524535 23 7 0 -11.509627 1.695862 -0.084112 24 7 0 9.833018 2.951858 -1.037763 25 7 0 8.688563 0.841264 -1.331538 26 7 0 6.899841 2.619961 1.225859 27 7 0 6.762992 0.626551 0.165505 28 7 0 -6.805112 0.626249 -0.327745 29 8 0 4.738679 -3.363665 1.683044 30 8 0 -3.343477 1.704458 2.427055 31 8 0 6.876314 -2.944650 0.195377 32 8 0 -4.115271 3.102312 0.280963 33 8 0 0.161820 -0.531070 -2.543484 34 8 0 -1.796571 -4.157114 -0.872379 35 8 0 -9.941745 3.319313 -0.351375 36 8 0 -0.075392 0.121136 -0.037546 37 8 0 -1.065366 -3.266448 1.476703 38 8 0 4.868722 -0.541420 -0.524996 39 8 0 -4.505580 0.183833 -0.647432 40 8 0 2.044100 -1.120880 -1.014458 41 8 0 -2.434398 -1.779817 -0.210362 42 8 0 -0.084102 -2.396904 -0.817228 43 15 0 0.460931 -0.852831 -1.003884 44 15 0 -1.352718 -2.922987 0.068248 45 1 0 10.348985 1.473496 -2.373740 46 1 0 5.337069 1.247061 1.656069 47 1 0 -10.277803 -0.716060 -0.835937 48 1 0 -10.009534 -0.641061 0.894394 49 1 0 -8.391458 -2.351446 -0.285211 50 1 0 -6.158157 -1.363183 -0.490644 51 1 0 -7.703317 2.530981 -0.416660 52 1 0 2.235134 -2.091284 0.824173 53 1 0 2.652552 -0.348343 0.816322 54 1 0 -4.010343 -1.719426 1.144832 55 1 0 -2.473700 -1.022547 1.740779 56 1 0 4.212019 -2.518852 -0.676669 57 1 0 -2.634727 0.778005 0.049525 58 1 0 4.672397 -1.315326 2.096367 59 1 0 -4.897559 0.462412 2.094662 60 1 0 7.046650 -1.472020 1.660065 61 1 0 -5.889903 2.502537 1.214742 62 1 0 6.835774 -0.958266 -1.123496 63 1 0 -5.468414 1.800824 -1.458251 64 1 0 9.850034 5.189006 0.092278 65 1 0 8.476359 4.927024 1.132921 66 1 0 -12.229987 2.405409 -0.046017 67 1 0 -11.761675 0.738156 0.112189 68 1 0 4.356907 -3.392791 2.570901 69 1 0 -2.902351 2.415632 1.928250 70 1 0 6.533620 -3.696688 0.712287 71 1 0 -4.604110 3.874101 -0.040362 72 1 0 0.489289 -1.218551 -3.153809 73 1 0 -1.952647 -4.946381 -0.321019 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1393177 0.0196180 0.0179495 726 basis functions, 1396 primitive gaussians, 726 cartesian basis functions 173 alpha electrons 173 beta electrons nuclear repulsion energy 5801.2727853286 Hartrees. NAtoms= 73 NActive= 73 NUniq= 73 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 1.94D+04 ExpMxC= 2.91D+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) = -2936.89346088 A.U. after 13 cycles Convg = 0.3534D-08 -V/T = 2.0078 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003828756 RMS 0.000728196 Step number 17 out of a maximum of 421 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.34D+00 RLast= 4.53D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00145 0.00248 0.00293 0.00309 0.00472 Eigenvalues --- 0.00718 0.00854 0.01025 0.01244 0.01262 Eigenvalues --- 0.01318 0.01401 0.01495 0.01762 0.01839 Eigenvalues --- 0.01872 0.01974 0.02098 0.02134 0.02191 Eigenvalues --- 0.02231 0.02286 0.02325 0.02357 0.02375 Eigenvalues --- 0.02404 0.02455 0.02518 0.02564 0.02603 Eigenvalues --- 0.02723 0.02865 0.02897 0.03077 0.03108 Eigenvalues --- 0.03152 0.03216 0.03321 0.03600 0.03658 Eigenvalues --- 0.03742 0.04123 0.04294 0.04403 0.04636 Eigenvalues --- 0.04887 0.04948 0.05086 0.05101 0.05125 Eigenvalues --- 0.05210 0.05329 0.05386 0.05417 0.05456 Eigenvalues --- 0.05508 0.05539 0.05564 0.05700 0.05729 Eigenvalues --- 0.05779 0.05783 0.05850 0.05885 0.06016 Eigenvalues --- 0.06172 0.06432 0.06758 0.07130 0.07209 Eigenvalues --- 0.07811 0.07884 0.08253 0.08384 0.09725 Eigenvalues --- 0.09833 0.09915 0.11087 0.11603 0.11682 Eigenvalues --- 0.12819 0.13089 0.13616 0.13822 0.13910 Eigenvalues --- 0.13986 0.14415 0.14839 0.15438 0.15671 Eigenvalues --- 0.15867 0.15939 0.15996 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16001 0.16001 0.16006 Eigenvalues --- 0.16015 0.16038 0.16108 0.16320 0.16583 Eigenvalues --- 0.16705 0.16994 0.17444 0.17789 0.19080 Eigenvalues --- 0.19626 0.19846 0.20105 0.21195 0.21466 Eigenvalues --- 0.21918 0.21992 0.22008 0.22105 0.22428 Eigenvalues --- 0.23355 0.23403 0.23601 0.23790 0.24434 Eigenvalues --- 0.24649 0.24863 0.24922 0.24978 0.24997 Eigenvalues --- 0.24998 0.25000 0.25061 0.25063 0.25243 Eigenvalues --- 0.25375 0.25804 0.26284 0.27681 0.27777 Eigenvalues --- 0.27953 0.28196 0.28429 0.28614 0.33855 Eigenvalues --- 0.34006 0.34140 0.34153 0.34164 0.34207 Eigenvalues --- 0.34213 0.34226 0.34246 0.34266 0.34310 Eigenvalues --- 0.34347 0.34502 0.34512 0.34748 0.37127 Eigenvalues --- 0.37632 0.38276 0.38999 0.39790 0.39852 Eigenvalues --- 0.40427 0.40605 0.41382 0.41581 0.41716 Eigenvalues --- 0.43204 0.43402 0.44026 0.44552 0.48399 Eigenvalues --- 0.48510 0.49425 0.49586 0.50415 0.50541 Eigenvalues --- 0.50908 0.51132 0.51373 0.51437 0.51648 Eigenvalues --- 0.51924 0.52015 0.53126 0.53415 0.55204 Eigenvalues --- 0.55520 0.55856 0.56430 0.56789 0.57422 Eigenvalues --- 0.58558 0.61060 0.61168 0.61203 0.63793 Eigenvalues --- 0.65578 0.71933 0.74447 0.76887 0.81289 Eigenvalues --- 0.91161 0.93811 0.95054 0.95736 0.98398 Eigenvalues --- 0.99208 0.99718 1.014981000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.798 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.73714 -0.73714 Cosine: 0.798 > 0.500 Length: 1.252 GDIIS step was calculated using 2 of the last 17 vectors. Iteration 1 RMS(Cart)= 0.27432313 RMS(Int)= 0.00739718 Iteration 2 RMS(Cart)= 0.03471602 RMS(Int)= 0.00028970 Iteration 3 RMS(Cart)= 0.00027613 RMS(Int)= 0.00028563 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00028563 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.53710 0.00031 -0.00009 0.00050 0.00041 2.53751 R2 2.52569 0.00057 -0.00015 0.00026 0.00012 2.52581 R3 2.06078 -0.00158 0.00017 -0.00195 -0.00177 2.05900 R4 2.47295 0.00080 0.00032 0.00137 0.00169 2.47464 R5 2.62037 -0.00100 -0.00021 -0.00126 -0.00145 2.61892 R6 2.04756 -0.00138 0.00000 -0.00201 -0.00201 2.04555 R7 2.86236 -0.00110 0.00049 -0.00108 -0.00066 2.86170 R8 2.87341 -0.00086 0.00043 -0.00036 0.00001 2.87342 R9 2.08680 -0.00011 -0.00033 -0.00041 -0.00075 2.08605 R10 2.09164 -0.00015 0.00013 0.00028 0.00041 2.09205 R11 2.53064 0.00016 0.00006 0.00030 0.00036 2.53100 R12 2.05928 -0.00245 0.00089 -0.00237 -0.00148 2.05780 R13 2.65474 -0.00203 0.00055 -0.00241 -0.00180 2.65294 R14 2.04846 -0.00228 0.00062 -0.00182 -0.00120 2.04726 R15 2.55453 -0.00010 0.00022 0.00042 0.00064 2.55517 R16 2.59923 -0.00055 -0.00096 -0.00150 -0.00240 2.59683 R17 2.05794 -0.00230 0.00090 -0.00208 -0.00118 2.05676 R18 2.85470 -0.00023 -0.00058 -0.00089 -0.00147 2.85323 R19 2.73947 -0.00159 0.00118 -0.00146 -0.00029 2.73918 R20 2.07334 -0.00024 -0.00035 -0.00033 -0.00068 2.07266 R21 2.06795 -0.00007 0.00018 -0.00029 -0.00012 2.06783 R22 2.85264 0.00039 0.00119 0.00196 0.00315 2.85579 R23 2.74403 -0.00096 0.00238 0.00152 0.00390 2.74794 R24 2.06937 -0.00013 -0.00034 -0.00038 -0.00071 2.06866 R25 2.06596 -0.00022 0.00004 -0.00039 -0.00035 2.06561 R26 2.66576 -0.00003 -0.00044 -0.00052 -0.00096 2.66479 R27 2.64028 0.00010 0.00033 0.00114 0.00146 2.64175 R28 2.62187 -0.00139 0.00051 -0.00138 -0.00089 2.62097 R29 2.56633 -0.00090 0.00168 0.00187 0.00356 2.56989 R30 2.54191 0.00035 -0.00025 -0.00037 -0.00062 2.54129 R31 2.52711 0.00065 -0.00036 0.00008 -0.00028 2.52683 R32 2.61952 -0.00117 -0.00069 -0.00249 -0.00316 2.61636 R33 2.90407 0.00028 -0.00214 -0.00191 -0.00388 2.90019 R34 2.69004 0.00099 -0.00091 0.00116 0.00026 2.69029 R35 2.07648 0.00008 0.00027 0.00092 0.00118 2.07766 R36 2.91657 -0.00039 0.00034 -0.00172 -0.00142 2.91515 R37 2.72257 -0.00020 0.00096 0.00104 0.00195 2.72452 R38 2.07300 -0.00031 -0.00047 -0.00225 -0.00272 2.07029 R39 2.92825 -0.00141 0.00405 0.00086 0.00503 2.93328 R40 2.68986 -0.00059 0.00138 0.00061 0.00199 2.69185 R41 2.07410 0.00009 -0.00088 -0.00052 -0.00140 2.07270 R42 2.91015 0.00002 0.00093 0.00046 0.00142 2.91157 R43 2.64389 0.00210 0.00094 0.00438 0.00532 2.64920 R44 2.07168 -0.00012 0.00052 0.00062 0.00114 2.07282 R45 2.92551 0.00070 0.00381 0.00692 0.01061 2.93612 R46 2.65630 0.00312 -0.00280 0.00158 -0.00122 2.65508 R47 2.07916 -0.00064 0.00068 -0.00072 -0.00004 2.07912 R48 2.91812 0.00070 -0.00212 0.00219 0.00012 2.91824 R49 2.69516 -0.00128 0.00184 -0.00166 0.00019 2.69535 R50 2.06901 -0.00014 0.00012 -0.00003 0.00009 2.06910 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3.11990 -0.00018 0.00083 -0.01281 -0.01199 3.10791 D79 -0.00680 0.00005 -0.00290 0.00385 0.00093 -0.00587 D80 3.12947 0.00006 -0.00315 -0.00664 -0.00979 3.11969 D81 0.01305 -0.00001 0.00134 -0.00905 -0.00772 0.00533 D82 3.11836 0.00007 0.00747 0.00856 0.01620 3.13456 D83 -3.12415 -0.00001 0.00155 -0.00038 0.00115 -3.12299 D84 -0.01883 0.00007 0.00768 0.01723 0.02506 0.00623 D85 -2.76802 -0.00007 -0.00924 -0.01044 -0.01962 -2.78764 D86 1.46098 -0.00050 -0.00966 -0.01791 -0.02753 1.43345 D87 -0.72526 -0.00005 -0.00687 -0.00832 -0.01527 -0.74053 D88 -0.68284 0.00012 -0.01184 -0.00968 -0.02133 -0.70417 D89 -2.73702 -0.00031 -0.01226 -0.01714 -0.02924 -2.76627 D90 1.35992 0.00014 -0.00947 -0.00755 -0.01699 1.34293 D91 1.38315 0.00006 -0.01113 -0.01092 -0.02206 1.36110 D92 -0.67103 -0.00037 -0.01155 -0.01839 -0.02997 -0.70100 D93 -2.85727 0.00007 -0.00876 -0.00880 -0.01772 -2.87499 D94 2.71233 -0.00001 0.02666 0.04078 0.06733 2.77966 D95 0.58987 -0.00029 0.02678 0.03780 0.06425 0.65412 D96 -1.44206 -0.00030 0.02806 0.03881 0.06684 -1.37522 D97 -2.71493 -0.00004 0.01287 0.01915 0.03203 -2.68290 D98 1.41137 -0.00033 0.01460 0.01607 0.03067 1.44205 D99 -0.70409 0.00014 0.01235 0.01906 0.03142 -0.67267 D100 -0.60812 -0.00002 0.01265 0.01772 0.03041 -0.57771 D101 -2.76500 -0.00031 0.01438 0.01464 0.02906 -2.73594 D102 1.40272 0.00015 0.01213 0.01764 0.02980 1.43252 D103 1.44871 -0.00016 0.01665 0.01944 0.03608 1.48479 D104 -0.70817 -0.00045 0.01838 0.01636 0.03472 -0.67345 D105 -2.82363 0.00001 0.01613 0.01936 0.03546 -2.78817 D106 2.48711 -0.00040 -0.02259 -0.02187 -0.04446 2.44265 D107 0.35426 0.00003 -0.02057 -0.01783 -0.03844 0.31583 D108 -1.70903 0.00001 -0.02320 -0.01957 -0.04275 -1.75177 D109 0.52500 -0.00016 -0.00667 -0.02041 -0.02722 0.49778 D110 -1.48095 -0.00010 -0.01153 -0.02541 -0.03699 -1.51794 D111 2.61819 0.00017 -0.01472 -0.02484 -0.03974 2.57845 D112 2.60620 -0.00033 -0.01278 -0.02629 -0.03916 2.56705 D113 0.60026 -0.00028 -0.01764 -0.03129 -0.04892 0.55134 D114 -1.58379 -0.00001 -0.02083 -0.03073 -0.05168 -1.63546 D115 -1.52005 -0.00004 -0.00812 -0.01847 -0.02656 -1.54661 D116 2.75719 0.00001 -0.01298 -0.02347 -0.03633 2.72086 D117 0.57315 0.00028 -0.01616 -0.02291 -0.03908 0.53406 D118 -2.11007 -0.00011 -0.07402 -0.11096 -0.18522 -2.29530 D119 2.21570 -0.00051 -0.07184 -0.11386 -0.18545 2.03025 D120 0.06861 -0.00074 -0.07708 -0.12281 -0.19991 -0.13129 D121 0.62351 0.00008 -0.00126 -0.01229 -0.01363 0.60987 D122 -1.41674 0.00047 -0.00352 -0.01417 -0.01774 -1.43449 D123 2.73984 0.00022 -0.00468 -0.01385 -0.01859 2.72125 D124 2.79117 -0.00007 -0.00356 -0.01501 -0.01861 2.77256 D125 0.75092 0.00031 -0.00582 -0.01689 -0.02272 0.72819 D126 -1.37568 0.00007 -0.00698 -0.01657 -0.02357 -1.39926 D127 -1.39620 -0.00004 -0.00632 -0.01732 -0.02364 -1.41983 D128 2.84674 0.00035 -0.00858 -0.01920 -0.02775 2.81899 D129 0.72014 0.00010 -0.00974 -0.01888 -0.02860 0.69154 D130 1.23755 0.00078 -0.02552 0.05033 0.02474 1.26229 D131 -0.79039 0.00085 -0.02491 0.04623 0.02137 -0.76902 D132 -2.90528 0.00055 -0.02070 0.04993 0.02924 -2.87604 D133 1.89183 0.00033 0.01626 0.03617 0.05244 1.94428 D134 -0.20220 0.00019 0.02233 0.04359 0.06589 -0.13631 D135 -2.31341 0.00051 0.01846 0.04249 0.06109 -2.25232 D136 -2.36504 0.00004 0.01837 0.03834 0.05665 -2.30839 D137 1.82412 -0.00010 0.02444 0.04576 0.07010 1.89421 D138 -0.28709 0.00022 0.02057 0.04466 0.06530 -0.22179 D139 -0.21132 -0.00036 0.01959 0.03325 0.05286 -0.15847 D140 -2.30535 -0.00050 0.02566 0.04067 0.06630 -2.23905 D141 1.86662 -0.00019 0.02180 0.03957 0.06150 1.92812 D142 -0.69916 -0.00005 0.03319 0.04024 0.07310 -0.62606 D143 -2.64790 -0.00028 0.03259 0.03747 0.07042 -2.57748 D144 1.48755 0.00007 0.03595 0.04424 0.08015 1.56771 D145 1.65375 0.00030 -0.00832 -0.00010 -0.00842 1.64533 D146 -0.44150 -0.00005 -0.01092 0.00265 -0.00828 -0.44978 D147 -2.50440 -0.00001 -0.00800 0.00060 -0.00736 -2.51176 D148 -2.67248 0.00032 -0.00543 0.00554 0.00010 -2.67239 D149 1.51545 -0.00003 -0.00803 0.00829 0.00024 1.51569 D150 -0.54744 0.00002 -0.00510 0.00624 0.00115 -0.54629 D151 -0.46365 0.00017 -0.00455 0.00229 -0.00225 -0.46591 D152 -2.55890 -0.00018 -0.00715 0.00505 -0.00211 -2.56101 D153 1.66139 -0.00013 -0.00422 0.00300 -0.00120 1.66019 D154 -2.86925 -0.00010 0.02003 0.01622 0.03620 -2.83304 D155 1.48998 -0.00018 0.01894 0.01333 0.03233 1.52230 D156 -0.72925 0.00004 0.01934 0.01587 0.03520 -0.69405 D157 -1.21535 0.00002 -0.04066 -0.05596 -0.09632 -1.31167 D158 1.97078 -0.00007 -0.04835 -0.07777 -0.12578 1.84500 D159 0.86654 -0.00011 -0.04355 -0.06073 -0.10463 0.76192 D160 -2.23051 -0.00020 -0.05124 -0.08253 -0.13409 -2.36460 D161 2.96174 -0.00008 -0.04105 -0.05669 -0.09773 2.86401 D162 -0.13531 -0.00017 -0.04873 -0.07849 -0.12719 -0.26250 D163 -0.24074 -0.00003 -0.03047 -0.05119 -0.08139 -0.32213 D164 -2.41184 0.00014 -0.02862 -0.04773 -0.07627 -2.48811 D165 1.83957 -0.00018 -0.02972 -0.05407 -0.08383 1.75575 D166 -2.13702 0.00009 0.00605 0.01146 0.01759 -2.11943 D167 1.18514 0.00016 -0.01813 -0.01531 -0.03342 1.15171 D168 -0.07363 -0.00017 0.00790 0.01160 0.01947 -0.05416 D169 -3.03466 -0.00011 -0.01628 -0.01518 -0.03154 -3.06620 D170 2.00363 0.00013 0.00614 0.01012 0.01629 2.01992 D171 -0.95740 0.00020 -0.01804 -0.01665 -0.03472 -0.99212 D172 0.05708 0.00004 0.02001 0.00990 0.02994 0.08702 D173 -2.05974 -0.00012 0.01897 0.01040 0.02939 -2.03035 D174 2.14312 -0.00007 0.01873 0.01223 0.03096 2.17407 D175 0.02051 -0.00008 0.01276 0.01122 0.02397 0.04448 D176 -3.11631 -0.00006 0.01207 0.01725 0.02931 -3.08700 D177 -3.12124 -0.00002 0.01102 0.01204 0.02307 -3.09817 D178 0.02513 -0.00000 0.01033 0.01808 0.02842 0.05354 D179 3.09271 -0.00023 -0.00749 -0.01305 -0.02047 3.07224 D180 0.11039 0.00023 0.01623 0.02939 0.04555 0.15594 D181 -0.05353 -0.00024 -0.00682 -0.01892 -0.02567 -0.07920 D182 -3.03585 0.00021 0.01690 0.02352 0.04035 -2.99550 D183 -3.08859 -0.00060 -0.00943 -0.01524 -0.02467 -3.11326 D184 0.92965 0.00051 -0.00479 -0.00434 -0.00914 0.92052 D185 -0.87506 -0.00012 -0.00845 -0.00993 -0.01838 -0.89344 D186 0.16303 -0.00019 -0.04074 -0.03481 -0.07553 0.08750 D187 -2.12943 0.00122 -0.04390 -0.03124 -0.07516 -2.20459 D188 2.33132 -0.00132 -0.04765 -0.04902 -0.09666 2.23467 D189 3.00959 0.00012 0.00716 0.03141 0.03859 3.04818 D190 0.77545 0.00076 0.01074 0.03830 0.04899 0.82444 D191 -1.41708 0.00086 0.00769 0.03579 0.04350 -1.37358 D192 2.24796 -0.00019 0.06612 0.07698 0.14320 2.39116 D193 -0.02321 0.00123 0.06283 0.08107 0.14400 0.12079 D194 -2.25589 0.00079 0.06745 0.08060 0.14786 -2.10803 D195 -1.96769 0.00002 -0.04906 -0.05395 -0.10300 -2.07069 D196 0.24943 0.00019 -0.04928 -0.05149 -0.10077 0.14866 D197 2.47893 -0.00076 -0.04902 -0.05667 -0.10569 2.37324 D198 2.56767 0.00103 -0.01533 0.01270 -0.00263 2.56503 D199 -1.55448 0.00039 -0.01293 0.01095 -0.00187 -1.55635 D200 0.69516 0.00118 -0.00953 0.02231 0.01267 0.70783 Item Value Threshold Converged? Maximum Force 0.003829 0.002500 NO RMS Force 0.000728 0.001667 YES Maximum Displacement 1.059523 0.010000 NO RMS Displacement 0.278999 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H29N7O14P2)] Deg. of freedom 213 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -9.719054 1.547408 1.272027 2 6 0 -5.968272 1.729333 -0.923177 3 6 0 9.404790 -0.183074 -0.327123 4 6 0 8.235095 -1.114196 -0.086157 5 6 0 6.999128 -0.693145 0.212097 6 6 0 7.718108 1.572352 0.276850 7 6 0 -2.523895 -1.257227 -0.189903 8 6 0 3.125596 -1.243887 -0.779998 9 6 0 -7.801988 2.571446 -0.264425 10 6 0 -8.934178 3.346617 0.060797 11 6 0 -7.777746 1.276791 0.262406 12 6 0 -3.993758 -1.583856 -0.078077 13 6 0 3.412935 0.125633 -0.209360 14 6 0 -4.674170 -1.827683 -1.431934 15 6 0 3.942708 1.110652 -1.271806 16 6 0 -6.165896 -1.600500 -1.067861 17 6 0 4.758695 2.084319 -0.400019 18 6 0 -6.085255 -0.593374 0.112504 19 6 0 5.331685 1.148913 0.686927 20 6 0 8.997137 1.249186 -0.019673 21 6 0 9.965788 2.380850 -0.022304 22 7 0 -9.110284 4.608537 -0.414540 23 7 0 11.255468 2.051717 -0.377539 24 7 0 -9.887320 2.808281 0.841937 25 7 0 -8.708153 0.705851 1.034620 26 7 0 -6.659564 2.838572 -1.004135 27 7 0 -6.581321 0.735688 -0.176532 28 7 0 6.684259 0.669148 0.338114 29 8 0 -4.458533 -3.157675 -1.894234 30 8 0 2.950031 1.724185 -2.048648 31 8 0 -6.728657 -2.798777 -0.597251 32 8 0 3.811854 3.005363 0.138083 33 8 0 -0.137464 -0.924397 2.838583 34 8 0 1.770139 -4.420564 0.784335 35 8 0 9.663956 3.535868 0.278196 36 8 0 0.281755 0.007467 0.445923 37 8 0 0.976155 -3.326586 -1.462040 38 8 0 -4.702320 -0.470304 0.455494 39 8 0 4.449748 0.053569 0.789882 40 8 0 -1.943599 -1.228566 1.138071 41 8 0 2.530834 -2.070993 0.257639 42 8 0 0.139622 -2.579133 0.916164 43 15 0 -0.349600 -1.051482 1.253943 44 15 0 1.356095 -3.105292 -0.051066 45 1 0 -10.519018 1.161638 1.903231 46 1 0 -4.986988 1.574906 -1.353237 47 1 0 10.259386 -0.487362 0.301885 48 1 0 9.767928 -0.284225 -1.368034 49 1 0 8.410487 -2.187050 -0.149523 50 1 0 6.170306 -1.363897 0.403981 51 1 0 7.483080 2.611256 0.500523 52 1 0 -2.029325 -2.031494 -0.788976 53 1 0 -2.380197 -0.277884 -0.656401 54 1 0 4.042439 -1.737804 -1.117326 55 1 0 2.432168 -1.140872 -1.618660 56 1 0 -4.129095 -2.479797 0.544633 57 1 0 2.492692 0.514492 0.240268 58 1 0 -4.338454 -1.087404 -2.168347 59 1 0 4.623397 0.597568 -1.962145 60 1 0 -6.744050 -1.176594 -1.902444 61 1 0 5.541853 2.598901 -0.966339 62 1 0 -6.684719 -0.976762 0.944384 63 1 0 5.372037 1.659148 1.659536 64 1 0 -9.819214 5.174398 0.032872 65 1 0 -8.311419 5.079612 -0.817837 66 1 0 11.922205 2.808650 -0.448593 67 1 0 11.511085 1.147567 -0.745720 68 1 0 -4.166913 -3.140056 -2.816001 69 1 0 2.514928 2.362213 -1.454104 70 1 0 -6.312467 -3.510095 -1.120541 71 1 0 4.277784 3.791413 0.458683 72 1 0 -0.545877 -1.653400 3.342636 73 1 0 1.784062 -5.194994 0.192629 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1340223 0.0203900 0.0184911 726 basis functions, 1396 primitive gaussians, 726 cartesian basis functions 173 alpha electrons 173 beta electrons nuclear repulsion energy 5834.5856314353 Hartrees. NAtoms= 73 NActive= 73 NUniq= 73 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 1.94D+04 ExpMxC= 2.91D+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) = -2936.89393364 A.U. after 15 cycles Convg = 0.8523D-08 -V/T = 2.0078 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.007158719 RMS 0.000949856 Step number 18 out of a maximum of 421 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 6.52D-01 RLast= 7.93D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00226 0.00247 0.00292 0.00312 0.00458 Eigenvalues --- 0.00714 0.00842 0.01040 0.01239 0.01262 Eigenvalues --- 0.01318 0.01401 0.01470 0.01820 0.01838 Eigenvalues --- 0.01899 0.01984 0.02097 0.02177 0.02204 Eigenvalues --- 0.02231 0.02289 0.02326 0.02360 0.02379 Eigenvalues --- 0.02405 0.02476 0.02514 0.02568 0.02603 Eigenvalues --- 0.02723 0.02866 0.02878 0.03089 0.03122 Eigenvalues --- 0.03188 0.03222 0.03425 0.03662 0.03738 Eigenvalues --- 0.03891 0.04138 0.04254 0.04443 0.04681 Eigenvalues --- 0.04835 0.04964 0.05057 0.05098 0.05140 Eigenvalues --- 0.05199 0.05326 0.05390 0.05411 0.05455 Eigenvalues --- 0.05509 0.05557 0.05648 0.05711 0.05736 Eigenvalues --- 0.05775 0.05794 0.05839 0.05899 0.06014 Eigenvalues --- 0.06246 0.06396 0.06699 0.07122 0.07177 Eigenvalues --- 0.07758 0.07948 0.08256 0.08414 0.09740 Eigenvalues --- 0.09876 0.09919 0.11089 0.11666 0.11688 Eigenvalues --- 0.12818 0.13119 0.13786 0.13843 0.13999 Eigenvalues --- 0.14070 0.14364 0.15033 0.15326 0.15635 Eigenvalues --- 0.15890 0.15926 0.15995 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16001 0.16001 0.16006 Eigenvalues --- 0.16015 0.16037 0.16124 0.16326 0.16559 Eigenvalues --- 0.16755 0.16971 0.17302 0.17718 0.19070 Eigenvalues --- 0.19621 0.19843 0.20120 0.21375 0.21499 Eigenvalues --- 0.21919 0.21970 0.21994 0.22171 0.22858 Eigenvalues --- 0.23353 0.23492 0.23610 0.23763 0.24566 Eigenvalues --- 0.24670 0.24895 0.24968 0.24984 0.24993 Eigenvalues --- 0.24997 0.24999 0.25062 0.25087 0.25302 Eigenvalues --- 0.25731 0.26050 0.27136 0.27751 0.27830 Eigenvalues --- 0.28149 0.28410 0.28568 0.28720 0.33853 Eigenvalues --- 0.34008 0.34139 0.34161 0.34167 0.34210 Eigenvalues --- 0.34218 0.34230 0.34245 0.34259 0.34307 Eigenvalues --- 0.34348 0.34504 0.34513 0.34747 0.37104 Eigenvalues --- 0.37682 0.38160 0.38907 0.39791 0.39873 Eigenvalues --- 0.40468 0.40545 0.41284 0.41590 0.41759 Eigenvalues --- 0.42998 0.43205 0.44021 0.44483 0.48395 Eigenvalues --- 0.48477 0.49345 0.49536 0.50238 0.50429 Eigenvalues --- 0.50613 0.51067 0.51170 0.51389 0.51453 Eigenvalues --- 0.51882 0.51967 0.53125 0.53429 0.54901 Eigenvalues --- 0.55430 0.55655 0.55865 0.56587 0.57386 Eigenvalues --- 0.58561 0.61062 0.61159 0.61201 0.63240 Eigenvalues --- 0.65418 0.70856 0.71968 0.76854 0.78512 Eigenvalues --- 0.91330 0.93790 0.94967 0.95714 0.98429 Eigenvalues --- 0.99247 0.99829 1.003541000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.640 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 0.62864 0.37136 Cosine: 0.640 > 0.500 Length: 1.563 GDIIS step was calculated using 2 of the last 18 vectors. Iteration 1 RMS(Cart)= 0.17863317 RMS(Int)= 0.00124290 Iteration 2 RMS(Cart)= 0.00568050 RMS(Int)= 0.00008649 Iteration 3 RMS(Cart)= 0.00000863 RMS(Int)= 0.00008646 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008646 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.53751 0.00022 -0.00015 0.00065 0.00049 2.53800 R2 2.52581 0.00047 -0.00004 0.00035 0.00030 2.52611 R3 2.05900 -0.00099 0.00066 -0.00372 -0.00306 2.05594 R4 2.47464 0.00040 -0.00063 0.00210 0.00147 2.47612 R5 2.61892 -0.00029 0.00054 -0.00183 -0.00130 2.61762 R6 2.04555 -0.00097 0.00075 -0.00334 -0.00259 2.04296 R7 2.86170 -0.00078 0.00025 -0.00238 -0.00212 2.85958 R8 2.87342 -0.00077 -0.00000 -0.00138 -0.00136 2.87206 R9 2.08605 -0.00002 0.00028 -0.00034 -0.00006 2.08599 R10 2.09205 -0.00002 -0.00015 -0.00008 -0.00024 2.09181 R11 2.53100 0.00026 -0.00014 0.00076 0.00062 2.53162 R12 2.05780 -0.00192 0.00055 -0.00493 -0.00438 2.05342 R13 2.65294 -0.00148 0.00067 -0.00416 -0.00351 2.64943 R14 2.04726 -0.00194 0.00045 -0.00443 -0.00398 2.04328 R15 2.55517 -0.00010 -0.00024 0.00010 -0.00014 2.55503 R16 2.59683 -0.00004 0.00089 -0.00108 -0.00021 2.59662 R17 2.05676 -0.00180 0.00044 -0.00432 -0.00388 2.05287 R18 2.85323 0.00003 0.00055 -0.00092 -0.00037 2.85285 R19 2.73918 -0.00104 0.00011 -0.00313 -0.00302 2.73616 R20 2.07266 -0.00009 0.00025 -0.00052 -0.00027 2.07239 R21 2.06783 0.00002 0.00004 -0.00005 -0.00000 2.06783 R22 2.85579 0.00038 -0.00117 0.00273 0.00156 2.85734 R23 2.74794 0.00053 -0.00145 0.00126 -0.00019 2.74774 R24 2.06866 -0.00025 0.00026 -0.00061 -0.00034 2.06832 R25 2.06561 -0.00010 0.00013 -0.00020 -0.00007 2.06554 R26 2.66479 0.00005 0.00036 -0.00029 0.00007 2.66486 R27 2.64175 0.00006 -0.00054 0.00104 0.00051 2.64225 R28 2.62097 -0.00118 0.00033 -0.00284 -0.00250 2.61847 R29 2.56989 0.00006 -0.00132 0.00059 -0.00073 2.56916 R30 2.54129 0.00027 0.00023 -0.00023 -0.00000 2.54128 R31 2.52683 0.00075 0.00010 0.00021 0.00031 2.52714 R32 2.61636 -0.00047 0.00117 -0.00343 -0.00226 2.61410 R33 2.90019 0.00034 0.00144 -0.00132 0.00007 2.90026 R34 2.69029 0.00082 -0.00010 0.00289 0.00279 2.69308 R35 2.07766 -0.00005 -0.00044 0.00038 -0.00006 2.07760 R36 2.91515 -0.00022 0.00053 -0.00228 -0.00173 2.91342 R37 2.72452 0.00028 -0.00072 0.00129 0.00058 2.72511 R38 2.07029 -0.00093 0.00101 -0.00307 -0.00206 2.06823 R39 2.93328 -0.00143 -0.00187 -0.00416 -0.00606 2.92722 R40 2.69185 -0.00093 -0.00074 -0.00109 -0.00183 2.69002 R41 2.07270 0.00022 0.00052 -0.00010 0.00042 2.07312 R42 2.91157 -0.00024 -0.00053 -0.00177 -0.00230 2.90927 R43 2.64920 0.00057 -0.00197 0.00478 0.00281 2.65201 R44 2.07282 -0.00040 -0.00042 0.00079 0.00037 2.07318 R45 2.93612 0.00016 -0.00394 0.00666 0.00277 2.93888 R46 2.65508 0.00264 0.00045 0.00701 0.00747 2.66254 R47 2.07912 -0.00052 0.00001 -0.00172 -0.00171 2.07741 R48 2.91824 0.00077 -0.00004 0.00370 0.00363 2.92187 R49 2.69535 -0.00165 -0.00007 -0.00065 -0.00072 2.69463 R50 2.06910 -0.00018 -0.00003 0.00014 0.00011 2.06921 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-0.00122 -0.00784 D78 3.10791 0.00005 0.00445 -0.00518 -0.00072 3.10718 D79 -0.00587 -0.00007 -0.00035 -0.00171 -0.00204 -0.00791 D80 3.11969 0.00025 0.00363 0.00281 0.00644 3.12613 D81 0.00533 0.00024 0.00287 0.00158 0.00445 0.00978 D82 3.13456 0.00035 -0.00601 0.01848 0.01242 -3.13621 D83 -3.12299 -0.00002 -0.00043 -0.00214 -0.00256 -3.12555 D84 0.00623 0.00009 -0.00931 0.01476 0.00540 0.01163 D85 -2.78764 -0.00001 0.00728 -0.01512 -0.00785 -2.79549 D86 1.43345 -0.00048 0.01022 -0.02377 -0.01356 1.41989 D87 -0.74053 -0.00010 0.00567 -0.01394 -0.00825 -0.74878 D88 -0.70417 0.00044 0.00792 -0.01230 -0.00444 -0.70861 D89 -2.76627 -0.00003 0.01086 -0.02096 -0.01015 -2.77641 D90 1.34293 0.00035 0.00631 -0.01113 -0.00483 1.33810 D91 1.36110 0.00008 0.00819 -0.01625 -0.00806 1.35304 D92 -0.70100 -0.00039 0.01113 -0.02491 -0.01376 -0.71477 D93 -2.87499 -0.00001 0.00658 -0.01507 -0.00845 -2.88343 D94 2.77966 -0.00062 -0.02501 0.03257 0.00760 2.78726 D95 0.65412 -0.00054 -0.02386 0.02688 0.00312 0.65724 D96 -1.37522 -0.00048 -0.02482 0.02968 0.00487 -1.37035 D97 -2.68290 0.00005 -0.01189 0.01030 -0.00160 -2.68450 D98 1.44205 0.00003 -0.01139 0.01089 -0.00051 1.44153 D99 -0.67267 0.00045 -0.01167 0.01161 -0.00006 -0.67273 D100 -0.57771 -0.00013 -0.01129 0.00249 -0.00881 -0.58652 D101 -2.73594 -0.00016 -0.01079 0.00308 -0.00772 -2.74367 D102 1.43252 0.00027 -0.01107 0.00380 -0.00727 1.42525 D103 1.48479 -0.00049 -0.01340 0.00397 -0.00942 1.47537 D104 -0.67345 -0.00052 -0.01289 0.00456 -0.00833 -0.68178 D105 -2.78817 -0.00009 -0.01317 0.00529 -0.00788 -2.79604 D106 2.44265 -0.00050 0.01651 -0.01082 0.00569 2.44834 D107 0.31583 0.00017 0.01427 -0.00099 0.01329 0.32912 D108 -1.75177 0.00029 0.01587 -0.00026 0.01561 -1.73616 D109 0.49778 -0.00018 0.01011 -0.00712 0.00303 0.50081 D110 -1.51794 0.00018 0.01374 -0.00670 0.00705 -1.51089 D111 2.57845 0.00048 0.01476 -0.00619 0.00864 2.58709 D112 2.56705 -0.00036 0.01454 -0.01097 0.00360 2.57064 D113 0.55134 0.00000 0.01817 -0.01055 0.00761 0.55895 D114 -1.63546 0.00030 0.01919 -0.01003 0.00920 -1.62626 D115 -1.54661 -0.00017 0.00986 -0.00212 0.00774 -1.53887 D116 2.72086 0.00019 0.01349 -0.00170 0.01175 2.73262 D117 0.53406 0.00049 0.01451 -0.00119 0.01334 0.54741 D118 -2.29530 -0.00037 0.06879 -0.08445 -0.01559 -2.31088 D119 2.03025 -0.00046 0.06887 -0.08678 -0.01799 2.01227 D120 -0.13129 -0.00068 0.07424 -0.09749 -0.02325 -0.15454 D121 0.60987 0.00024 0.00506 -0.00398 0.00111 0.61098 D122 -1.43449 0.00062 0.00659 -0.00742 -0.00081 -1.43530 D123 2.72125 0.00034 0.00690 -0.00979 -0.00287 2.71837 D124 2.77256 0.00015 0.00691 -0.01183 -0.00491 2.76764 D125 0.72819 0.00053 0.00844 -0.01527 -0.00683 0.72136 D126 -1.39926 0.00025 0.00875 -0.01765 -0.00889 -1.40815 D127 -1.41983 0.00015 0.00878 -0.01146 -0.00268 -1.42252 D128 2.81899 0.00052 0.01030 -0.01490 -0.00460 2.81439 D129 0.69154 0.00025 0.01062 -0.01727 -0.00666 0.68488 D130 1.26229 0.00039 -0.00919 0.07043 0.06126 1.32354 D131 -0.76902 0.00070 -0.00794 0.07187 0.06392 -0.70510 D132 -2.87604 0.00022 -0.01086 0.07308 0.06221 -2.81383 D133 1.94428 0.00035 -0.01948 0.01900 -0.00048 1.94379 D134 -0.13631 -0.00005 -0.02447 0.02382 -0.00064 -0.13695 D135 -2.25232 0.00051 -0.02269 0.02713 0.00440 -2.24792 D136 -2.30839 -0.00000 -0.02104 0.01761 -0.00341 -2.31180 D137 1.89421 -0.00040 -0.02603 0.02243 -0.00357 1.89065 D138 -0.22179 0.00016 -0.02425 0.02574 0.00147 -0.22033 D139 -0.15847 -0.00014 -0.01963 0.00841 -0.01122 -0.16969 D140 -2.23905 -0.00054 -0.02462 0.01323 -0.01138 -2.25043 D141 1.92812 0.00002 -0.02284 0.01654 -0.00634 1.92178 D142 -0.62606 0.00015 -0.02715 0.02763 0.00059 -0.62547 D143 -2.57748 -0.00017 -0.02615 0.02825 0.00199 -2.57549 D144 1.56771 -0.00015 -0.02977 0.03631 0.00654 1.57425 D145 1.64533 0.00071 0.00313 0.00857 0.01169 1.65702 D146 -0.44978 -0.00011 0.00307 0.00403 0.00711 -0.44267 D147 -2.51176 0.00008 0.00273 0.00532 0.00805 -2.50371 D148 -2.67239 0.00036 -0.00004 0.01465 0.01461 -2.65777 D149 1.51569 -0.00046 -0.00009 0.01011 0.01003 1.52572 D150 -0.54629 -0.00026 -0.00043 0.01140 0.01097 -0.53532 D151 -0.46591 0.00035 0.00084 0.01252 0.01336 -0.45255 D152 -2.56101 -0.00047 0.00078 0.00798 0.00877 -2.55224 D153 1.66019 -0.00027 0.00044 0.00927 0.00971 1.66990 D154 -2.83304 -0.00006 -0.01345 0.00142 -0.01202 -2.84506 D155 1.52230 -0.00037 -0.01200 -0.00114 -0.01315 1.50916 D156 -0.69405 0.00001 -0.01307 0.00303 -0.01004 -0.70409 D157 -1.31167 0.00017 0.03577 -0.03647 -0.00080 -1.31247 D158 1.84500 0.00005 0.04671 -0.05711 -0.01051 1.83449 D159 0.76192 0.00015 0.03886 -0.04112 -0.00215 0.75976 D160 -2.36460 0.00002 0.04980 -0.06176 -0.01186 -2.37646 D161 2.86401 0.00011 0.03629 -0.03979 -0.00349 2.86052 D162 -0.26250 -0.00002 0.04724 -0.06042 -0.01320 -0.27570 D163 -0.32213 0.00031 0.03022 -0.03180 -0.00167 -0.32380 D164 -2.48811 0.00050 0.02833 -0.02913 -0.00083 -2.48894 D165 1.75575 0.00005 0.03113 -0.03564 -0.00449 1.75126 D166 -2.11943 0.00006 -0.00653 0.00158 -0.00496 -2.12440 D167 1.15171 0.00030 0.01241 -0.01054 0.00187 1.15358 D168 -0.05416 -0.00029 -0.00723 0.00534 -0.00188 -0.05604 D169 -3.06620 -0.00005 0.01171 -0.00678 0.00495 -3.06125 D170 2.01992 0.00025 -0.00605 0.00656 0.00051 2.02043 D171 -0.99212 0.00049 0.01289 -0.00556 0.00734 -0.98478 D172 0.08702 -0.00009 -0.01112 -0.00183 -0.01296 0.07407 D173 -2.03035 -0.00012 -0.01091 -0.00615 -0.01706 -2.04741 D174 2.17407 -0.00023 -0.01150 -0.00625 -0.01775 2.15633 D175 0.04448 -0.00019 -0.00890 0.00615 -0.00275 0.04172 D176 -3.08700 -0.00034 -0.01089 0.00603 -0.00486 -3.09186 D177 -3.09817 -0.00014 -0.00857 0.00836 -0.00021 -3.09838 D178 0.05354 -0.00029 -0.01055 0.00824 -0.00231 0.05123 D179 3.07224 -0.00038 0.00760 -0.01665 -0.00907 3.06318 D180 0.15594 0.00021 -0.01692 0.02252 0.00563 0.16157 D181 -0.07920 -0.00022 0.00953 -0.01652 -0.00701 -0.08621 D182 -2.99550 0.00036 -0.01498 0.02264 0.00768 -2.98782 D183 -3.11326 -0.00028 0.00916 -0.01151 -0.00235 -3.11562 D184 0.92052 -0.00000 0.00339 -0.00220 0.00120 0.92171 D185 -0.89344 0.00022 0.00683 -0.00633 0.00049 -0.89295 D186 0.08750 -0.00013 0.02805 -0.01080 0.01725 0.10474 D187 -2.20459 0.00342 0.02791 0.00413 0.03203 -2.17255 D188 2.23467 -0.00313 0.03589 -0.02691 0.00900 2.24367 D189 3.04818 0.00055 -0.01433 0.03942 0.02508 3.07326 D190 0.82444 0.00070 -0.01819 0.04523 0.02705 0.85149 D191 -1.37358 0.00108 -0.01615 0.04392 0.02775 -1.34583 D192 2.39116 -0.00147 -0.05318 0.03258 -0.02058 2.37058 D193 0.12079 0.00160 -0.05348 0.04831 -0.00520 0.11559 D194 -2.10803 -0.00161 -0.05491 0.03210 -0.02279 -2.13083 D195 -2.07069 0.00065 0.03825 -0.02328 0.01497 -2.05573 D196 0.14866 0.00088 0.03742 -0.02090 0.01652 0.16518 D197 2.37324 0.00012 0.03925 -0.02644 0.01280 2.38605 D198 2.56503 0.00270 0.00098 0.04429 0.04523 2.61026 D199 -1.55635 0.00090 0.00070 0.03416 0.03477 -1.52158 D200 0.70783 0.00414 -0.00470 0.05378 0.04918 0.75701 Item Value Threshold Converged? Maximum Force 0.007159 0.002500 NO RMS Force 0.000950 0.001667 YES Maximum Displacement 0.665479 0.010000 NO RMS Displacement 0.179185 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H29N7O14P2)] Deg. of freedom 213 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -9.889893 1.413997 1.266548 2 6 0 -6.153583 1.676126 -0.946915 3 6 0 9.523331 -0.394151 -0.350577 4 6 0 8.308676 -1.265479 -0.115535 5 6 0 7.097709 -0.781859 0.191722 6 6 0 7.936089 1.440032 0.280461 7 6 0 -2.608614 -1.200493 -0.179540 8 6 0 3.161674 -1.092789 -0.761792 9 6 0 -8.016474 2.467020 -0.306097 10 6 0 -9.177882 3.206313 -0.000828 11 6 0 -7.938771 1.191006 0.260269 12 6 0 -4.069409 -1.558143 -0.048195 13 6 0 3.541969 0.248232 -0.175869 14 6 0 -4.758543 -1.851036 -1.387883 15 6 0 4.115076 1.209782 -1.235990 16 6 0 -6.248860 -1.660923 -1.010694 17 6 0 5.002063 2.121371 -0.368591 18 6 0 -6.186237 -0.622412 0.145243 19 6 0 5.534399 1.138762 0.699956 20 6 0 9.195378 1.053574 -0.024361 21 6 0 10.222360 2.128317 -0.020302 22 7 0 -9.404928 4.445146 -0.512779 23 7 0 11.489573 1.737118 -0.382863 24 7 0 -10.107083 2.654312 0.799385 25 7 0 -8.845825 0.607538 1.050968 26 7 0 -6.888851 2.754973 -1.058116 27 7 0 -6.726468 0.682501 -0.170222 28 7 0 6.856343 0.591882 0.333946 29 8 0 -4.501496 -3.180739 -1.826245 30 8 0 3.143656 1.889683 -1.986698 31 8 0 -6.766466 -2.866972 -0.498158 32 8 0 4.125198 3.094952 0.194031 33 8 0 -0.205083 -0.770292 2.820075 34 8 0 1.710959 -4.248277 0.717465 35 8 0 9.983486 3.295751 0.290736 36 8 0 0.147310 0.186591 0.430188 37 8 0 0.960418 -3.083693 -1.502203 38 8 0 -4.802036 -0.449925 0.467623 39 8 0 4.593388 0.093479 0.798871 40 8 0 -2.021156 -1.126789 1.141790 41 8 0 2.527945 -1.913145 0.257837 42 8 0 0.100446 -2.404961 0.885347 43 15 0 -0.433889 -0.897833 1.239769 44 15 0 1.326232 -2.903738 -0.082332 45 1 0 -10.671734 1.016405 1.910207 46 1 0 -5.171132 1.547988 -1.379486 47 1 0 10.363276 -0.751144 0.270352 48 1 0 9.875736 -0.501074 -1.394462 49 1 0 8.427347 -2.342982 -0.190749 50 1 0 6.238406 -1.411301 0.377509 51 1 0 7.756900 2.485229 0.516199 52 1 0 -2.102169 -1.979353 -0.762253 53 1 0 -2.490991 -0.230721 -0.672579 54 1 0 4.050651 -1.630777 -1.105649 55 1 0 2.477012 -0.943182 -1.600595 56 1 0 -4.177547 -2.441080 0.597910 57 1 0 2.661031 0.693093 0.297298 58 1 0 -4.451369 -1.114397 -2.140555 59 1 0 4.751817 0.665977 -1.944808 60 1 0 -6.858043 -1.281025 -1.843204 61 1 0 5.808545 2.590719 -0.941547 62 1 0 -6.759861 -1.005805 0.994868 63 1 0 5.611894 1.636275 1.677063 64 1 0 -10.140331 4.991360 -0.087223 65 1 0 -8.626437 4.939048 -0.925158 66 1 0 12.191560 2.458989 -0.456419 67 1 0 11.693157 0.827071 -0.764829 68 1 0 -4.235948 -3.170399 -2.756330 69 1 0 2.798827 2.582614 -1.394510 70 1 0 -6.333134 -3.578256 -1.007459 71 1 0 4.647719 3.840860 0.523678 72 1 0 -0.580579 -1.513006 3.325505 73 1 0 1.735617 -5.000636 0.101973 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1434928 0.0195008 0.0178951 726 basis functions, 1396 primitive gaussians, 726 cartesian basis functions 173 alpha electrons 173 beta electrons nuclear repulsion energy 5803.5771583009 Hartrees. NAtoms= 73 NActive= 73 NUniq= 73 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 1.94D+04 ExpMxC= 2.91D+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) = -2936.89450516 A.U. after 12 cycles Convg = 0.6914D-08 -V/T = 2.0078 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.006417196 RMS 0.000701570 Step number 19 out of a maximum of 421 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 7.01D-01 RLast= 1.95D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00226 0.00249 0.00299 0.00334 0.00460 Eigenvalues --- 0.00729 0.00835 0.01024 0.01208 0.01262 Eigenvalues --- 0.01311 0.01399 0.01406 0.01816 0.01837 Eigenvalues --- 0.01870 0.01980 0.02098 0.02179 0.02206 Eigenvalues --- 0.02231 0.02289 0.02327 0.02358 0.02376 Eigenvalues --- 0.02409 0.02454 0.02512 0.02569 0.02603 Eigenvalues --- 0.02722 0.02843 0.02867 0.03085 0.03096 Eigenvalues --- 0.03192 0.03223 0.03398 0.03666 0.03761 Eigenvalues --- 0.03899 0.04139 0.04238 0.04291 0.04433 Eigenvalues --- 0.04756 0.04964 0.05050 0.05089 0.05140 Eigenvalues --- 0.05195 0.05334 0.05362 0.05402 0.05414 Eigenvalues --- 0.05508 0.05566 0.05630 0.05692 0.05750 Eigenvalues --- 0.05761 0.05803 0.05817 0.05859 0.06018 Eigenvalues --- 0.06170 0.06379 0.06724 0.07122 0.07175 Eigenvalues --- 0.07746 0.07962 0.08243 0.08414 0.09747 Eigenvalues --- 0.09868 0.09935 0.11103 0.11660 0.11775 Eigenvalues --- 0.12732 0.13112 0.13792 0.13844 0.13960 Eigenvalues --- 0.14358 0.14472 0.15307 0.15472 0.15623 Eigenvalues --- 0.15876 0.15916 0.15996 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16001 0.16005 0.16006 Eigenvalues --- 0.16015 0.16037 0.16093 0.16318 0.16554 Eigenvalues --- 0.16771 0.17020 0.17363 0.17715 0.19009 Eigenvalues --- 0.19589 0.19864 0.20089 0.21491 0.21553 Eigenvalues --- 0.21920 0.21960 0.22016 0.22183 0.22932 Eigenvalues --- 0.23356 0.23498 0.23611 0.23814 0.24592 Eigenvalues --- 0.24861 0.24920 0.24971 0.24990 0.24996 Eigenvalues --- 0.24998 0.25009 0.25044 0.25091 0.25365 Eigenvalues --- 0.25724 0.25860 0.27355 0.27749 0.27829 Eigenvalues --- 0.28165 0.28435 0.28612 0.33839 0.33861 Eigenvalues --- 0.34008 0.34153 0.34163 0.34195 0.34213 Eigenvalues --- 0.34216 0.34226 0.34250 0.34299 0.34346 Eigenvalues --- 0.34498 0.34510 0.34745 0.37087 0.37651 Eigenvalues --- 0.38144 0.38822 0.39429 0.39802 0.40154 Eigenvalues --- 0.40427 0.41160 0.41342 0.41515 0.42073 Eigenvalues --- 0.42772 0.43206 0.44021 0.44476 0.48366 Eigenvalues --- 0.48435 0.48906 0.49521 0.49803 0.50417 Eigenvalues --- 0.50569 0.51024 0.51138 0.51388 0.51442 Eigenvalues --- 0.51875 0.51967 0.53137 0.53423 0.54702 Eigenvalues --- 0.55417 0.55602 0.55920 0.56649 0.57376 Eigenvalues --- 0.59126 0.61060 0.61156 0.61202 0.63039 Eigenvalues --- 0.65408 0.68533 0.72118 0.76872 0.78307 Eigenvalues --- 0.91007 0.93858 0.95092 0.95757 0.98874 Eigenvalues --- 0.99297 0.99575 1.001501000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.638 < 0.840 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 0.84063 0.15937 Cosine: 0.999 > 0.970 Length: 1.001 GDIIS step was calculated using 2 of the last 19 vectors. Iteration 1 RMS(Cart)= 0.11447261 RMS(Int)= 0.00156437 Iteration 2 RMS(Cart)= 0.00399875 RMS(Int)= 0.00006654 Iteration 3 RMS(Cart)= 0.00000482 RMS(Int)= 0.00006653 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006653 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.53800 0.00007 -0.00008 0.00045 0.00037 2.53838 R2 2.52611 0.00018 -0.00005 0.00035 0.00031 2.52642 R3 2.05594 0.00005 0.00049 -0.00157 -0.00108 2.05486 R4 2.47612 -0.00015 -0.00024 0.00051 0.00027 2.47639 R5 2.61762 0.00023 0.00021 -0.00016 0.00004 2.61766 R6 2.04296 -0.00004 0.00041 -0.00142 -0.00101 2.04195 R7 2.85958 -0.00013 0.00034 -0.00147 -0.00114 2.85844 R8 2.87206 -0.00019 0.00022 -0.00104 -0.00083 2.87123 R9 2.08599 0.00001 0.00001 0.00020 0.00021 2.08620 R10 2.09181 0.00008 0.00004 0.00012 0.00016 2.09197 R11 2.53162 -0.00002 -0.00010 0.00049 0.00039 2.53202 R12 2.05342 -0.00042 0.00070 -0.00335 -0.00265 2.05077 R13 2.64943 -0.00026 0.00056 -0.00296 -0.00240 2.64703 R14 2.04328 -0.00038 0.00063 -0.00282 -0.00219 2.04109 R15 2.55503 -0.00001 0.00002 -0.00006 -0.00003 2.55499 R16 2.59662 0.00021 0.00003 0.00075 0.00079 2.59741 R17 2.05287 -0.00040 0.00062 -0.00298 -0.00237 2.05051 R18 2.85285 0.00009 0.00006 0.00037 0.00043 2.85328 R19 2.73616 -0.00035 0.00048 -0.00219 -0.00171 2.73445 R20 2.07239 -0.00001 0.00004 0.00009 0.00013 2.07252 R21 2.06783 0.00005 0.00000 0.00001 0.00001 2.06784 R22 2.85734 -0.00098 -0.00025 -0.00265 -0.00290 2.85444 R23 2.74774 -0.00115 0.00003 -0.00184 -0.00181 2.74593 R24 2.06832 0.00004 0.00005 -0.00020 -0.00015 2.06817 R25 2.06554 -0.00019 0.00001 -0.00058 -0.00056 2.06498 R26 2.66486 0.00002 -0.00001 0.00033 0.00032 2.66518 R27 2.64225 0.00002 -0.00008 0.00027 0.00018 2.64243 R28 2.61847 -0.00029 0.00040 -0.00223 -0.00183 2.61664 R29 2.56916 0.00038 0.00012 -0.00010 0.00001 2.56917 R30 2.54128 0.00006 0.00000 -0.00005 -0.00005 2.54124 R31 2.52714 0.00051 -0.00005 0.00093 0.00088 2.52802 R32 2.61410 0.00027 0.00036 -0.00050 -0.00014 2.61396 R33 2.90026 0.00017 -0.00001 0.00143 0.00149 2.90175 R34 2.69308 0.00012 -0.00044 0.00377 0.00333 2.69641 R35 2.07760 0.00001 0.00001 -0.00077 -0.00076 2.07684 R36 2.91342 0.00038 0.00028 0.00107 0.00134 2.91476 R37 2.72511 -0.00039 -0.00009 0.00063 0.00055 2.72566 R38 2.06823 0.00098 0.00033 0.00100 0.00133 2.06956 R39 2.92722 -0.00077 0.00097 -0.01001 -0.00896 2.91826 R40 2.69002 -0.00027 0.00029 -0.00167 -0.00138 2.68864 R41 2.07312 0.00021 -0.00007 0.00092 0.00085 2.07397 R42 2.90927 -0.00013 0.00037 -0.00355 -0.00320 2.90607 R43 2.65201 -0.00037 -0.00045 -0.00080 -0.00125 2.65076 R44 2.07318 -0.00053 -0.00006 -0.00252 -0.00258 2.07060 R45 2.93888 -0.00043 -0.00044 -0.00473 -0.00522 2.93366 R46 2.66254 0.00077 -0.00119 0.00780 0.00661 2.66915 R47 2.07741 -0.00016 0.00027 -0.00182 -0.00155 2.07586 R48 2.92187 0.00028 -0.00058 0.00126 0.00068 2.92255 R49 2.69463 -0.00161 0.00011 -0.00238 -0.00227 2.69236 R50 2.06921 -0.00015 -0.00002 -0.00069 -0.00071 2.06850 R51 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-0.00745 D78 3.10718 0.00005 0.00012 0.00325 0.00336 3.11055 D79 -0.00791 -0.00002 0.00033 -0.00502 -0.00469 -0.01260 D80 3.12613 0.00005 -0.00103 0.00508 0.00405 3.13017 D81 0.00978 0.00001 -0.00071 0.00409 0.00338 0.01317 D82 -3.13621 0.00015 -0.00198 0.00897 0.00697 -3.12924 D83 -3.12555 -0.00005 0.00041 -0.00426 -0.00385 -3.12941 D84 0.01163 0.00009 -0.00086 0.00061 -0.00026 0.01137 D85 -2.79549 0.00009 0.00125 0.00817 0.00946 -2.78603 D86 1.41989 -0.00017 0.00216 0.00228 0.00445 1.42434 D87 -0.74878 -0.00010 0.00131 0.00642 0.00771 -0.74107 D88 -0.70861 0.00039 0.00071 0.01609 0.01691 -0.69170 D89 -2.77641 0.00014 0.00162 0.01020 0.01190 -2.76452 D90 1.33810 0.00020 0.00077 0.01434 0.01515 1.35325 D91 1.35304 0.00011 0.00128 0.01210 0.01339 1.36643 D92 -0.71477 -0.00014 0.00219 0.00621 0.00838 -0.70639 D93 -2.88343 -0.00007 0.00135 0.01035 0.01163 -2.87180 D94 2.78726 -0.00081 -0.00121 -0.04786 -0.04911 2.73815 D95 0.65724 -0.00039 -0.00050 -0.04993 -0.05061 0.60663 D96 -1.37035 -0.00044 -0.00078 -0.05041 -0.05120 -1.42155 D97 -2.68450 -0.00026 0.00026 -0.01821 -0.01795 -2.70246 D98 1.44153 -0.00024 0.00008 -0.02060 -0.02051 1.42102 D99 -0.67273 0.00002 0.00001 -0.01347 -0.01345 -0.68619 D100 -0.58652 0.00017 0.00140 -0.01861 -0.01718 -0.60370 D101 -2.74367 0.00019 0.00123 -0.02100 -0.01974 -2.76341 D102 1.42525 0.00045 0.00116 -0.01387 -0.01268 1.41257 D103 1.47537 -0.00027 0.00150 -0.02761 -0.02612 1.44926 D104 -0.68178 -0.00025 0.00133 -0.03000 -0.02868 -0.71045 D105 -2.79604 0.00001 0.00126 -0.02287 -0.02161 -2.81766 D106 2.44834 0.00015 -0.00091 0.00448 0.00357 2.45190 D107 0.32912 0.00010 -0.00212 0.00680 0.00467 0.33378 D108 -1.73616 0.00018 -0.00249 0.01016 0.00766 -1.72850 D109 0.50081 -0.00012 -0.00048 0.02117 0.02061 0.52142 D110 -1.51089 0.00012 -0.00112 0.03197 0.03082 -1.48007 D111 2.58709 0.00036 -0.00138 0.03951 0.03805 2.62514 D112 2.57064 -0.00022 -0.00057 0.02147 0.02086 2.59150 D113 0.55895 0.00002 -0.00121 0.03226 0.03106 0.59001 D114 -1.62626 0.00027 -0.00147 0.03981 0.03830 -1.58796 D115 -1.53887 -0.00015 -0.00123 0.02469 0.02346 -1.51542 D116 2.73262 0.00009 -0.00187 0.03549 0.03366 2.76628 D117 0.54741 0.00033 -0.00213 0.04303 0.04090 0.58830 D118 -2.31088 -0.00061 0.00248 -0.05056 -0.04815 -2.35904 D119 2.01227 -0.00048 0.00287 -0.05269 -0.04974 1.96253 D120 -0.15454 -0.00053 0.00371 -0.05604 -0.05234 -0.20688 D121 0.61098 -0.00019 -0.00018 0.02346 0.02329 0.63427 D122 -1.43530 0.00019 0.00013 0.03493 0.03504 -1.40026 D123 2.71837 0.00007 0.00046 0.03294 0.03339 2.75176 D124 2.76764 0.00019 0.00078 0.03254 0.03333 2.80097 D125 0.72136 0.00057 0.00109 0.04401 0.04509 0.76645 D126 -1.40815 0.00045 0.00142 0.04202 0.04343 -1.36471 D127 -1.42252 0.00019 0.00043 0.03017 0.03063 -1.39189 D128 2.81439 0.00056 0.00073 0.04164 0.04238 2.85677 D129 0.68488 0.00045 0.00106 0.03965 0.04073 0.72561 D130 1.32354 0.00011 -0.00976 -0.05044 -0.06022 1.26332 D131 -0.70510 0.00022 -0.01019 -0.05032 -0.06049 -0.76559 D132 -2.81383 -0.00021 -0.00991 -0.05723 -0.06714 -2.88097 D133 1.94379 0.00012 0.00008 -0.04229 -0.04222 1.90157 D134 -0.13695 -0.00015 0.00010 -0.05051 -0.05045 -0.18739 D135 -2.24792 0.00012 -0.00070 -0.04256 -0.04321 -2.29113 D136 -2.31180 -0.00006 0.00054 -0.05274 -0.05222 -2.36402 D137 1.89065 -0.00032 0.00057 -0.06095 -0.06045 1.83020 D138 -0.22033 -0.00006 -0.00023 -0.05301 -0.05321 -0.27353 D139 -0.16969 0.00008 0.00179 -0.05646 -0.05469 -0.22438 D140 -2.25043 -0.00019 0.00181 -0.06468 -0.06291 -2.31335 D141 1.92178 0.00008 0.00101 -0.05673 -0.05567 1.86610 D142 -0.62547 0.00014 -0.00009 -0.03274 -0.03297 -0.65844 D143 -2.57549 -0.00008 -0.00032 -0.02911 -0.02927 -2.60476 D144 1.57425 -0.00034 -0.00104 -0.03456 -0.03561 1.53864 D145 1.65702 0.00049 -0.00186 -0.01726 -0.01912 1.63790 D146 -0.44267 0.00021 -0.00113 -0.02020 -0.02133 -0.46400 D147 -2.50371 0.00018 -0.00128 -0.02184 -0.02313 -2.52684 D148 -2.65777 -0.00011 -0.00233 -0.02971 -0.03204 -2.68981 D149 1.52572 -0.00039 -0.00160 -0.03266 -0.03425 1.49147 D150 -0.53532 -0.00042 -0.00175 -0.03430 -0.03604 -0.57136 D151 -0.45255 0.00004 -0.00213 -0.02787 -0.03000 -0.48254 D152 -2.55224 -0.00024 -0.00140 -0.03082 -0.03221 -2.58445 D153 1.66990 -0.00026 -0.00155 -0.03246 -0.03400 1.63590 D154 -2.84506 0.00001 0.00192 -0.01523 -0.01333 -2.85839 D155 1.50916 -0.00020 0.00210 -0.00606 -0.00395 1.50521 D156 -0.70409 -0.00005 0.00160 -0.00986 -0.00826 -0.71235 D157 -1.31247 0.00011 0.00013 0.02373 0.02402 -1.28845 D158 1.83449 -0.00006 0.00167 0.01781 0.01965 1.85414 D159 0.75976 0.00017 0.00034 0.02798 0.02815 0.78791 D160 -2.37646 0.00000 0.00189 0.02206 0.02377 -2.35268 D161 2.86052 0.00018 0.00056 0.02337 0.02394 2.88446 D162 -0.27570 0.00001 0.00210 0.01745 0.01957 -0.25613 D163 -0.32380 0.00030 0.00027 0.06291 0.06323 -0.26057 D164 -2.48894 0.00045 0.00013 0.06178 0.06190 -2.42704 D165 1.75126 0.00017 0.00072 0.06076 0.06142 1.81268 D166 -2.12440 0.00017 0.00079 0.01000 0.01082 -2.11358 D167 1.15358 0.00039 -0.00030 0.03021 0.02992 1.18350 D168 -0.05604 -0.00029 0.00030 0.00633 0.00662 -0.04942 D169 -3.06125 -0.00007 -0.00079 0.02654 0.02573 -3.03553 D170 2.02043 0.00011 -0.00008 0.01164 0.01156 2.03199 D171 -0.98478 0.00033 -0.00117 0.03184 0.03066 -0.95412 D172 0.07407 -0.00027 0.00207 0.00784 0.00987 0.08394 D173 -2.04741 -0.00008 0.00272 0.00806 0.01077 -2.03663 D174 2.15633 -0.00016 0.00283 0.00769 0.01050 2.16683 D175 0.04172 -0.00023 0.00044 -0.01499 -0.01455 0.02717 D176 -3.09186 -0.00024 0.00077 -0.01666 -0.01589 -3.10774 D177 -3.09838 -0.00020 0.00003 -0.01209 -0.01205 -3.11043 D178 0.05123 -0.00021 0.00037 -0.01376 -0.01339 0.03784 D179 3.06318 -0.00023 0.00144 -0.01070 -0.00925 3.05393 D180 0.16157 0.00026 -0.00090 0.00656 0.00566 0.16723 D181 -0.08621 -0.00022 0.00112 -0.00907 -0.00795 -0.09415 D182 -2.98782 0.00027 -0.00122 0.00819 0.00696 -2.98085 D183 -3.11562 0.00127 0.00037 0.00738 0.00775 -3.10786 D184 0.92171 -0.00053 -0.00019 -0.00308 -0.00327 0.91845 D185 -0.89295 -0.00083 -0.00008 -0.00420 -0.00427 -0.89722 D186 0.10474 -0.00023 -0.00275 -0.01500 -0.01775 0.08699 D187 -2.17255 -0.00162 -0.00511 -0.01031 -0.01540 -2.18796 D188 2.24367 0.00189 -0.00143 -0.01199 -0.01344 2.23022 D189 3.07326 0.00075 -0.00400 0.00505 0.00107 3.07433 D190 0.85149 0.00005 -0.00431 -0.00096 -0.00529 0.84620 D191 -1.34583 0.00096 -0.00442 0.00528 0.00086 -1.34497 D192 2.37058 0.00064 0.00328 0.00679 0.01007 2.38064 D193 0.11559 -0.00084 0.00083 0.00890 0.00975 0.12534 D194 -2.13083 0.00238 0.00363 0.01576 0.01938 -2.11145 D195 -2.05573 -0.00043 -0.00239 -0.00564 -0.00804 -2.06376 D196 0.16518 -0.00167 -0.00263 -0.01272 -0.01534 0.14985 D197 2.38605 -0.00048 -0.00204 -0.00914 -0.01118 2.37487 D198 2.61026 0.00018 -0.00721 0.01727 0.01006 2.62032 D199 -1.52158 0.00186 -0.00554 0.02012 0.01458 -1.50699 D200 0.75701 -0.00149 -0.00784 0.01097 0.00314 0.76015 Item Value Threshold Converged? Maximum Force 0.006417 0.002500 NO RMS Force 0.000702 0.001667 YES Maximum Displacement 0.533234 0.010000 NO RMS Displacement 0.115221 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H29N7O14P2)] Deg. of freedom 213 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -9.828898 1.542793 1.207350 2 6 0 -6.059820 1.651925 -0.964776 3 6 0 9.472770 -0.326545 -0.548837 4 6 0 8.269685 -1.222186 -0.352785 5 6 0 7.065672 -0.771591 0.024852 6 6 0 7.897696 1.439765 0.273492 7 6 0 -2.606776 -1.236545 -0.127551 8 6 0 3.083340 -1.047421 -0.752409 9 6 0 -7.906840 2.509174 -0.364307 10 6 0 -9.053817 3.284226 -0.094438 11 6 0 -7.870524 1.245017 0.232246 12 6 0 -4.067363 -1.596597 0.002143 13 6 0 3.491660 0.252686 -0.100775 14 6 0 -4.754482 -1.869972 -1.343597 15 6 0 4.028845 1.276252 -1.121961 16 6 0 -6.239859 -1.673040 -0.969889 17 6 0 4.928478 2.140593 -0.222801 18 6 0 -6.180094 -0.626272 0.174983 19 6 0 5.517542 1.092603 0.750099 20 6 0 9.149702 1.087224 -0.095587 21 6 0 10.170441 2.162038 -0.033358 22 7 0 -9.241349 4.516486 -0.637335 23 7 0 11.431499 1.808698 -0.445432 24 7 0 -10.007809 2.775848 0.705465 25 7 0 -8.804910 0.703523 1.021766 26 7 0 -6.761029 2.750268 -1.103417 27 7 0 -6.669720 0.691708 -0.174327 28 7 0 6.822760 0.583257 0.284611 29 8 0 -4.499552 -3.194391 -1.796575 30 8 0 3.044281 1.992598 -1.818458 31 8 0 -6.749224 -2.876616 -0.434181 32 8 0 4.044392 3.035123 0.446588 33 8 0 -0.181410 -0.918300 2.864163 34 8 0 1.729761 -4.306686 0.585170 35 8 0 9.932066 3.303788 0.364516 36 8 0 0.165438 0.110699 0.508483 37 8 0 0.929190 -3.030767 -1.552175 38 8 0 -4.803058 -0.501998 0.546737 39 8 0 4.581011 0.039468 0.820229 40 8 0 -2.011383 -1.209593 1.191015 41 8 0 2.502922 -1.934969 0.240985 42 8 0 0.101441 -2.487335 0.876681 43 15 0 -0.425181 -0.990662 1.286323 44 15 0 1.314113 -2.925904 -0.129945 45 1 0 -10.634780 1.176552 1.838881 46 1 0 -5.078954 1.487168 -1.387093 47 1 0 10.331918 -0.727526 0.016693 48 1 0 9.795811 -0.344012 -1.607534 49 1 0 8.389771 -2.287730 -0.519824 50 1 0 6.215701 -1.419969 0.179017 51 1 0 7.720181 2.460207 0.596891 52 1 0 -2.107367 -1.999322 -0.737125 53 1 0 -2.487245 -0.253663 -0.593436 54 1 0 3.953671 -1.556584 -1.177912 55 1 0 2.356142 -0.845429 -1.542639 56 1 0 -4.172618 -2.490556 0.632696 57 1 0 2.636061 0.671775 0.439314 58 1 0 -4.439089 -1.125286 -2.085534 59 1 0 4.644646 0.771045 -1.874388 60 1 0 -6.854341 -1.315962 -1.807505 61 1 0 5.700174 2.678974 -0.782079 62 1 0 -6.791941 -0.980018 1.010248 63 1 0 5.644270 1.523403 1.753330 64 1 0 -9.977272 5.085352 -0.244785 65 1 0 -8.446506 4.984933 -1.046594 66 1 0 12.123826 2.541418 -0.486277 67 1 0 11.632611 0.932870 -0.900121 68 1 0 -4.273871 -3.173218 -2.737319 69 1 0 2.667569 2.615117 -1.170123 70 1 0 -6.337436 -3.593569 -0.951508 71 1 0 4.555947 3.764849 0.825880 72 1 0 -0.556581 -1.672922 3.348166 73 1 0 1.738514 -5.020830 -0.072280 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1405074 0.0197938 0.0180923 726 basis functions, 1396 primitive gaussians, 726 cartesian basis functions 173 alpha electrons 173 beta electrons nuclear repulsion energy 5817.0551023299 Hartrees. NAtoms= 73 NActive= 73 NUniq= 73 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 1.94D+04 ExpMxC= 2.91D+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) = -2936.89514097 A.U. after 12 cycles Convg = 0.6224D-08 -V/T = 2.0078 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002413013 RMS 0.000322778 Step number 20 out of a maximum of 421 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.15D+00 RLast= 3.51D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00235 0.00253 0.00291 0.00332 0.00485 Eigenvalues --- 0.00724 0.00749 0.00953 0.01139 0.01265 Eigenvalues --- 0.01303 0.01382 0.01402 0.01813 0.01837 Eigenvalues --- 0.01864 0.01979 0.02099 0.02181 0.02210 Eigenvalues --- 0.02231 0.02289 0.02327 0.02356 0.02382 Eigenvalues --- 0.02407 0.02510 0.02512 0.02569 0.02605 Eigenvalues --- 0.02720 0.02818 0.02880 0.03066 0.03078 Eigenvalues --- 0.03192 0.03221 0.03335 0.03638 0.03713 Eigenvalues --- 0.03861 0.03962 0.04261 0.04317 0.04431 Eigenvalues --- 0.04759 0.04938 0.05067 0.05083 0.05143 Eigenvalues --- 0.05244 0.05320 0.05353 0.05409 0.05476 Eigenvalues --- 0.05508 0.05579 0.05649 0.05707 0.05763 Eigenvalues --- 0.05807 0.05828 0.05845 0.05880 0.06003 Eigenvalues --- 0.06208 0.06413 0.06794 0.07128 0.07259 Eigenvalues --- 0.07804 0.07955 0.08229 0.08418 0.09735 Eigenvalues --- 0.09817 0.09944 0.11113 0.11651 0.11789 Eigenvalues --- 0.12597 0.13090 0.13818 0.13872 0.14173 Eigenvalues --- 0.14337 0.14491 0.15404 0.15588 0.15618 Eigenvalues --- 0.15851 0.15953 0.15989 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16001 0.16006 0.16007 Eigenvalues --- 0.16013 0.16037 0.16110 0.16315 0.16528 Eigenvalues --- 0.16728 0.17069 0.17445 0.17778 0.18933 Eigenvalues --- 0.19641 0.19816 0.20114 0.21455 0.21632 Eigenvalues --- 0.21947 0.21983 0.22158 0.22179 0.23154 Eigenvalues --- 0.23353 0.23500 0.23609 0.23824 0.24660 Eigenvalues --- 0.24705 0.24894 0.24951 0.24982 0.24997 Eigenvalues --- 0.24998 0.25007 0.25044 0.25086 0.25302 Eigenvalues --- 0.25701 0.25912 0.27501 0.27726 0.27916 Eigenvalues --- 0.28164 0.28433 0.28604 0.33851 0.33894 Eigenvalues --- 0.34009 0.34153 0.34164 0.34205 0.34215 Eigenvalues --- 0.34226 0.34246 0.34270 0.34319 0.34346 Eigenvalues --- 0.34498 0.34519 0.34745 0.37102 0.37611 Eigenvalues --- 0.38184 0.38953 0.39605 0.39796 0.40273 Eigenvalues --- 0.40445 0.40910 0.41408 0.41612 0.42382 Eigenvalues --- 0.43200 0.43431 0.44045 0.44531 0.48393 Eigenvalues --- 0.48437 0.49381 0.49559 0.49599 0.50413 Eigenvalues --- 0.50601 0.51054 0.51134 0.51378 0.51439 Eigenvalues --- 0.51870 0.51982 0.53135 0.53437 0.54752 Eigenvalues --- 0.55413 0.55618 0.55898 0.56645 0.57377 Eigenvalues --- 0.58959 0.61064 0.61161 0.61210 0.63353 Eigenvalues --- 0.65423 0.67988 0.72171 0.76885 0.78831 Eigenvalues --- 0.90576 0.93894 0.95052 0.95660 0.98788 Eigenvalues --- 0.99403 0.99475 1.005701000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.143 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.27751 -0.12979 -0.01064 -0.13708 Cosine: 0.870 > 0.500 Length: 1.218 GDIIS step was calculated using 4 of the last 20 vectors. Iteration 1 RMS(Cart)= 0.08962073 RMS(Int)= 0.00132665 Iteration 2 RMS(Cart)= 0.00279460 RMS(Int)= 0.00006005 Iteration 3 RMS(Cart)= 0.00000585 RMS(Int)= 0.00006001 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006001 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.53838 -0.00006 0.00023 0.00002 0.00026 2.53863 R2 2.52642 -0.00011 0.00015 -0.00010 0.00006 2.52648 R3 2.05486 0.00040 -0.00100 0.00035 -0.00065 2.05422 R4 2.47639 -0.00027 0.00052 -0.00018 0.00035 2.47673 R5 2.61766 0.00016 -0.00038 0.00032 -0.00005 2.61762 R6 2.04195 0.00042 -0.00094 0.00030 -0.00064 2.04131 R7 2.85844 0.00020 -0.00072 0.00008 -0.00065 2.85779 R8 2.87123 0.00018 -0.00043 0.00018 -0.00025 2.87099 R9 2.08620 0.00000 -0.00005 -0.00005 -0.00010 2.08609 R10 2.09197 0.00005 0.00006 0.00026 0.00032 2.09229 R11 2.53202 -0.00010 0.00025 0.00006 0.00031 2.53233 R12 2.05077 0.00049 -0.00159 -0.00001 -0.00159 2.04918 R13 2.64703 0.00026 -0.00143 -0.00049 -0.00191 2.64512 R14 2.04109 0.00057 -0.00136 0.00023 -0.00113 2.03996 R15 2.55499 0.00009 0.00006 0.00022 0.00028 2.55527 R16 2.59741 0.00011 -0.00014 0.00025 0.00012 2.59752 R17 2.05051 0.00042 -0.00139 0.00001 -0.00138 2.04912 R18 2.85328 0.00007 -0.00014 0.00024 0.00010 2.85338 R19 2.73445 0.00047 -0.00096 0.00074 -0.00022 2.73423 R20 2.07252 0.00004 -0.00010 -0.00003 -0.00013 2.07239 R21 2.06784 0.00001 -0.00001 0.00018 0.00017 2.06801 R22 2.85444 -0.00052 -0.00014 -0.00202 -0.00216 2.85228 R23 2.74593 0.00008 0.00000 0.00167 0.00168 2.74761 R24 2.06817 0.00018 -0.00019 0.00034 0.00015 2.06832 R25 2.06498 -0.00019 -0.00021 -0.00081 -0.00103 2.06395 R26 2.66518 0.00002 -0.00003 0.00001 -0.00003 2.66514 R27 2.64243 -0.00013 0.00033 0.00007 0.00038 2.64282 R28 2.61664 0.00028 -0.00100 -0.00033 -0.00135 2.61529 R29 2.56917 0.00003 0.00038 0.00093 0.00132 2.57049 R30 2.54124 -0.00008 -0.00010 -0.00028 -0.00038 2.54086 R31 2.52802 0.00000 0.00025 0.00028 0.00053 2.52856 R32 2.61396 0.00043 -0.00081 0.00031 -0.00048 2.61349 R33 2.90175 -0.00026 -0.00011 -0.00090 -0.00098 2.90077 R34 2.69641 -0.00054 0.00137 0.00021 0.00160 2.69801 R35 2.07684 0.00003 -0.00006 -0.00004 -0.00010 2.07674 R36 2.91476 0.00013 -0.00008 0.00013 0.00005 2.91481 R37 2.72566 0.00022 0.00051 0.00118 0.00169 2.72735 R38 2.06956 0.00016 -0.00031 -0.00045 -0.00076 2.06880 R39 2.91826 0.00061 -0.00269 -0.00004 -0.00273 2.91553 R40 2.68864 0.00001 -0.00038 -0.00056 -0.00094 2.68770 R41 2.07397 0.00025 0.00011 0.00080 0.00091 2.07488 R42 2.90607 0.00016 -0.00103 0.00028 -0.00075 2.90532 R43 2.65076 -0.00018 0.00080 -0.00037 0.00042 2.65118 R44 2.07060 0.00030 -0.00051 0.00069 0.00018 2.07079 R45 2.93366 -0.00072 0.00041 -0.00261 -0.00223 2.93143 R46 2.66915 -0.00033 0.00277 0.00113 0.00390 2.67305 R47 2.07586 0.00021 -0.00069 0.00014 -0.00054 2.07531 R48 2.92255 -0.00025 0.00074 0.00056 0.00130 2.92386 R49 2.69236 -0.00004 -0.00071 -0.00082 -0.00153 2.69084 R50 2.06850 0.00014 -0.00017 0.00044 0.00027 2.06878 R51 2.73771 -0.00004 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D78 3.11055 -0.00020 -0.00082 -0.00430 -0.00511 3.10543 D79 -0.01260 0.00021 -0.00148 0.00427 0.00280 -0.00980 D80 3.13017 -0.00003 0.00073 -0.00078 -0.00004 3.13013 D81 0.01317 -0.00017 0.00054 -0.00355 -0.00301 0.01015 D82 -3.12924 -0.00012 0.00599 0.00695 0.01292 -3.11632 D83 -3.12941 0.00004 -0.00129 0.00063 -0.00066 -3.13006 D84 0.01137 0.00009 0.00416 0.01114 0.01528 0.02665 D85 -2.78603 0.00012 -0.00122 -0.00210 -0.00331 -2.78934 D86 1.42434 -0.00013 -0.00454 -0.00662 -0.01114 1.41320 D87 -0.74107 0.00007 -0.00117 -0.00078 -0.00198 -0.74305 D88 -0.69170 0.00004 0.00111 -0.00322 -0.00207 -0.69377 D89 -2.76452 -0.00020 -0.00221 -0.00774 -0.00990 -2.77442 D90 1.35325 -0.00000 0.00116 -0.00190 -0.00074 1.35252 D91 1.36643 0.00014 -0.00050 -0.00245 -0.00294 1.36348 D92 -0.70639 -0.00010 -0.00382 -0.00697 -0.01078 -0.71716 D93 -2.87180 0.00010 -0.00045 -0.00113 -0.00161 -2.87342 D94 2.73815 -0.00031 -0.00328 -0.01512 -0.01841 2.71974 D95 0.60663 0.00004 -0.00478 -0.01185 -0.01669 0.58994 D96 -1.42155 -0.00021 -0.00433 -0.01421 -0.01854 -1.44009 D97 -2.70246 -0.00019 -0.00083 -0.00448 -0.00531 -2.70776 D98 1.42102 -0.00023 -0.00156 -0.00498 -0.00654 1.41447 D99 -0.68619 -0.00027 0.00056 -0.00506 -0.00450 -0.69068 D100 -0.60370 0.00008 -0.00190 -0.00304 -0.00494 -0.60864 D101 -2.76341 0.00004 -0.00264 -0.00355 -0.00617 -2.76959 D102 1.41257 -0.00000 -0.00051 -0.00362 -0.00413 1.40844 D103 1.44926 0.00009 -0.00369 -0.00397 -0.00767 1.44158 D104 -0.71045 0.00005 -0.00443 -0.00448 -0.00891 -0.71936 D105 -2.81766 0.00001 -0.00230 -0.00456 -0.00686 -2.82452 D106 2.45190 0.00019 -0.00426 0.00694 0.00268 2.45458 D107 0.33378 0.00003 -0.00201 0.00794 0.00592 0.33970 D108 -1.72850 0.00000 -0.00143 0.00923 0.00780 -1.72071 D109 0.52142 0.00012 0.00244 0.01602 0.01843 0.53985 D110 -1.48007 0.00030 0.00452 0.01978 0.02429 -1.45578 D111 2.62514 0.00005 0.00639 0.01695 0.02331 2.64845 D112 2.59150 -0.00014 0.00095 0.01152 0.01244 2.60395 D113 0.59001 0.00005 0.00304 0.01528 0.01831 0.60832 D114 -1.58796 -0.00020 0.00490 0.01245 0.01732 -1.57064 D115 -1.51542 -0.00003 0.00401 0.01588 0.01992 -1.49550 D116 2.76628 0.00015 0.00610 0.01965 0.02578 2.79206 D117 0.58830 -0.00010 0.00796 0.01681 0.02480 0.61310 D118 -2.35904 -0.00054 -0.04106 -0.08961 -0.13075 -2.48979 D119 1.96253 -0.00037 -0.04188 -0.08836 -0.13016 1.83237 D120 -0.20688 -0.00053 -0.04536 -0.09463 -0.13999 -0.34687 D121 0.63427 -0.00006 0.00476 -0.00192 0.00283 0.63710 D122 -1.40026 -0.00001 0.00717 -0.00145 0.00571 -1.39455 D123 2.75176 -0.00000 0.00629 -0.00195 0.00434 2.75610 D124 2.80097 -0.00023 0.00597 -0.00493 0.00104 2.80201 D125 0.76645 -0.00019 0.00839 -0.00446 0.00392 0.77037 D126 -1.36471 -0.00018 0.00751 -0.00496 0.00254 -1.36217 D127 -1.39189 0.00009 0.00486 0.00134 0.00621 -1.38568 D128 2.85677 0.00014 0.00728 0.00181 0.00909 2.86586 D129 0.72561 0.00014 0.00640 0.00131 0.00772 0.73333 D130 1.26332 0.00034 -0.00427 0.03260 0.02832 1.29164 D131 -0.76559 0.00032 -0.00441 0.03394 0.02954 -0.73605 D132 -2.88097 0.00017 -0.00543 0.02935 0.02391 -2.85706 D133 1.90157 -0.00029 -0.00460 -0.02311 -0.02771 1.87386 D134 -0.18739 -0.00019 -0.00506 -0.02315 -0.02821 -0.21560 D135 -2.29113 -0.00042 -0.00297 -0.02473 -0.02767 -2.31880 D136 -2.36402 0.00002 -0.00723 -0.02396 -0.03120 -2.39522 D137 1.83020 0.00012 -0.00769 -0.02399 -0.03170 1.79850 D138 -0.27353 -0.00010 -0.00560 -0.02558 -0.03117 -0.30470 D139 -0.22438 0.00006 -0.00959 -0.02282 -0.03240 -0.25678 D140 -2.31335 0.00016 -0.01005 -0.02286 -0.03290 -2.34625 D141 1.86610 -0.00006 -0.00796 -0.02444 -0.03237 1.83373 D142 -0.65844 0.00005 0.00096 0.01810 0.01898 -0.63946 D143 -2.60476 0.00012 0.00182 0.02170 0.02361 -2.58116 D144 1.53864 0.00006 0.00207 0.02016 0.02223 1.56087 D145 1.63790 -0.00002 -0.00473 0.00833 0.00359 1.64150 D146 -0.46400 0.00013 -0.00600 0.00665 0.00065 -0.46335 D147 -2.52684 0.00001 -0.00624 0.00548 -0.00076 -2.52759 D148 -2.68981 0.00005 -0.00672 0.01037 0.00365 -2.68616 D149 1.49147 0.00020 -0.00799 0.00869 0.00070 1.49218 D150 -0.57136 0.00008 -0.00822 0.00752 -0.00070 -0.57206 D151 -0.48254 -0.00003 -0.00666 0.00726 0.00060 -0.48195 D152 -2.58445 0.00011 -0.00793 0.00558 -0.00235 -2.58679 D153 1.63590 -0.00001 -0.00817 0.00441 -0.00375 1.63215 D154 -2.85839 -0.00011 -0.00051 -0.00980 -0.01032 -2.86871 D155 1.50521 -0.00013 0.00139 -0.01157 -0.01017 1.49504 D156 -0.71235 -0.00009 0.00105 -0.00841 -0.00736 -0.71971 D157 -1.28845 -0.00002 -0.00666 -0.00833 -0.01493 -1.30338 D158 1.85414 -0.00008 -0.01334 -0.02121 -0.03448 1.81966 D159 0.78791 0.00003 -0.00685 -0.00782 -0.01474 0.77317 D160 -2.35268 -0.00003 -0.01354 -0.02069 -0.03430 -2.38698 D161 2.88446 0.00004 -0.00727 -0.00670 -0.01397 2.87049 D162 -0.25613 -0.00002 -0.01396 -0.01958 -0.03352 -0.28966 D163 -0.26057 0.00013 0.00614 0.02204 0.02821 -0.23236 D164 -2.42704 0.00000 0.00660 0.02138 0.02799 -2.39905 D165 1.81268 0.00022 0.00489 0.02195 0.02683 1.83950 D166 -2.11358 -0.00003 0.00468 0.00078 0.00547 -2.10811 D167 1.18350 0.00006 0.00400 0.00641 0.01041 1.19392 D168 -0.04942 -0.00005 0.00423 0.00168 0.00590 -0.04352 D169 -3.03553 0.00004 0.00355 0.00730 0.01084 -3.02468 D170 2.03199 -0.00004 0.00552 0.00294 0.00845 2.04044 D171 -0.95412 0.00004 0.00483 0.00857 0.01340 -0.94072 D172 0.08394 -0.00010 0.00493 -0.00928 -0.00435 0.07959 D173 -2.03663 -0.00001 0.00450 -0.00948 -0.00498 -2.04162 D174 2.16683 0.00000 0.00454 -0.00913 -0.00460 2.16222 D175 0.02717 -0.00017 -0.00116 -0.01006 -0.01122 0.01596 D176 -3.10774 -0.00004 -0.00111 -0.00666 -0.00777 -3.11551 D177 -3.11043 -0.00015 -0.00021 -0.00814 -0.00835 -3.11879 D178 0.03784 -0.00002 -0.00016 -0.00475 -0.00491 0.03293 D179 3.05393 -0.00010 -0.00671 -0.01192 -0.01856 3.03537 D180 0.16723 0.00032 0.00865 0.02174 0.03031 0.19754 D181 -0.09415 -0.00023 -0.00676 -0.01521 -0.02190 -0.11605 D182 -2.98085 0.00019 0.00860 0.01845 0.02697 -2.95388 D183 -3.10786 0.00013 -0.00158 -0.00167 -0.00325 -3.11111 D184 0.91845 -0.00013 -0.00198 -0.00448 -0.00646 0.91198 D185 -0.89722 -0.00012 -0.00363 -0.00486 -0.00849 -0.90571 D186 0.08699 0.00010 -0.01273 -0.00827 -0.02100 0.06599 D187 -2.18796 -0.00087 -0.00985 -0.00844 -0.01830 -2.20625 D188 2.23022 0.00083 -0.01565 -0.01002 -0.02566 2.20456 D189 3.07433 0.00040 0.00929 0.02586 0.03515 3.10949 D190 0.84620 0.00053 0.00924 0.02640 0.03564 0.88183 D191 -1.34497 0.00045 0.01030 0.02641 0.03671 -1.30826 D192 2.38064 0.00057 0.01938 0.02531 0.04473 2.42538 D193 0.12534 -0.00005 0.02168 0.02530 0.04699 0.17233 D194 -2.11145 0.00068 0.02228 0.02568 0.04790 -2.06355 D195 -2.06376 -0.00066 -0.01414 -0.02502 -0.03916 -2.10293 D196 0.14985 -0.00085 -0.01563 -0.02780 -0.04342 0.10643 D197 2.37487 -0.00032 -0.01570 -0.02388 -0.03959 2.33528 D198 2.62032 0.00044 0.00911 0.03287 0.04199 2.66231 D199 -1.50699 0.00087 0.00893 0.03399 0.04294 -1.46406 D200 0.76015 0.00034 0.00987 0.03603 0.04586 0.80601 Item Value Threshold Converged? Maximum Force 0.002413 0.002500 YES RMS Force 0.000323 0.001667 YES Maximum Displacement 0.353810 0.010000 NO RMS Displacement 0.089248 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H29N7O14P2)] Deg. of freedom 213 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -9.825133 1.582665 1.098890 2 6 0 -5.974559 1.655160 -0.928546 3 6 0 9.440836 -0.277622 -0.711688 4 6 0 8.250016 -1.193604 -0.538727 5 6 0 7.054468 -0.776003 -0.100535 6 6 0 7.881949 1.419164 0.270540 7 6 0 -2.593280 -1.260024 -0.084131 8 6 0 3.032818 -1.024697 -0.757059 9 6 0 -7.836944 2.528715 -0.402905 10 6 0 -8.987415 3.313119 -0.178920 11 6 0 -7.831826 1.267583 0.201558 12 6 0 -4.055670 -1.613502 0.043924 13 6 0 3.465682 0.233737 -0.044918 14 6 0 -4.742638 -1.868580 -1.304893 15 6 0 3.969120 1.312504 -1.025719 16 6 0 -6.225724 -1.672529 -0.927607 17 6 0 4.895272 2.128000 -0.108714 18 6 0 -6.161159 -0.620322 0.210398 19 6 0 5.518999 1.029239 0.784390 20 6 0 9.125395 1.100000 -0.154189 21 6 0 10.141520 2.173017 -0.048406 22 7 0 -9.147456 4.543510 -0.736408 23 7 0 11.395103 1.854412 -0.506133 24 7 0 -9.974120 2.815826 0.587219 25 7 0 -8.799094 0.737060 0.958741 26 7 0 -6.664540 2.755831 -1.102336 27 7 0 -6.619604 0.704878 -0.154198 28 7 0 6.811664 0.556901 0.251132 29 8 0 -4.475593 -3.186210 -1.768988 30 8 0 2.960168 2.060447 -1.650900 31 8 0 -6.728650 -2.874064 -0.376025 32 8 0 4.032436 2.976581 0.641618 33 8 0 -0.168542 -0.988047 2.909447 34 8 0 1.686878 -4.339837 0.461899 35 8 0 9.907532 3.286674 0.426018 36 8 0 0.185128 0.095942 0.583816 37 8 0 0.844998 -2.949299 -1.586975 38 8 0 -4.787517 -0.521478 0.600957 39 8 0 4.587592 -0.030089 0.823810 40 8 0 -2.002483 -1.225477 1.236195 41 8 0 2.503195 -1.980787 0.201808 42 8 0 0.102433 -2.505517 0.883078 43 15 0 -0.415627 -1.019327 1.332860 44 15 0 1.277840 -2.920530 -0.174964 45 1 0 -10.652003 1.229627 1.709885 46 1 0 -4.978979 1.482728 -1.310582 47 1 0 10.320053 -0.708895 -0.202176 48 1 0 9.729765 -0.220655 -1.778998 49 1 0 8.371191 -2.244744 -0.775996 50 1 0 6.213475 -1.439134 0.034776 51 1 0 7.707466 2.414252 0.664451 52 1 0 -2.095310 -2.029361 -0.686471 53 1 0 -2.466933 -0.281281 -0.557087 54 1 0 3.885619 -1.499402 -1.252375 55 1 0 2.271562 -0.777824 -1.500319 56 1 0 -4.164696 -2.512690 0.666258 57 1 0 2.632635 0.623547 0.548872 58 1 0 -4.423063 -1.115338 -2.037049 59 1 0 4.560071 0.847074 -1.822562 60 1 0 -6.847372 -1.325758 -1.763887 61 1 0 5.647084 2.702558 -0.659294 62 1 0 -6.791626 -0.957267 1.038400 63 1 0 5.677670 1.404336 1.805200 64 1 0 -9.893519 5.116777 -0.370574 65 1 0 -8.332002 5.009700 -1.105163 66 1 0 12.074706 2.599266 -0.530275 67 1 0 11.583352 1.020950 -1.038762 68 1 0 -4.365301 -3.166910 -2.730715 69 1 0 2.615282 2.666746 -0.970831 70 1 0 -6.302122 -3.593949 -0.876498 71 1 0 4.556475 3.679941 1.052490 72 1 0 -0.551889 -1.748080 3.375949 73 1 0 1.640584 -5.024100 -0.223731 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1398910 0.0199676 0.0182277 726 basis functions, 1396 primitive gaussians, 726 cartesian basis functions 173 alpha electrons 173 beta electrons nuclear repulsion energy 5827.8532914520 Hartrees. NAtoms= 73 NActive= 73 NUniq= 73 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 1.94D+04 ExpMxC= 2.91D+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) = -2936.89559294 A.U. after 12 cycles Convg = 0.5577D-08 -V/T = 2.0078 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002131073 RMS 0.000373241 Step number 21 out of a maximum of 421 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.54D+00 RLast= 3.40D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00138 0.00250 0.00272 0.00334 0.00470 Eigenvalues --- 0.00639 0.00740 0.00933 0.01144 0.01266 Eigenvalues --- 0.01302 0.01385 0.01403 0.01812 0.01841 Eigenvalues --- 0.01866 0.01980 0.02099 0.02181 0.02211 Eigenvalues --- 0.02231 0.02288 0.02330 0.02355 0.02382 Eigenvalues --- 0.02404 0.02506 0.02523 0.02567 0.02606 Eigenvalues --- 0.02722 0.02846 0.02882 0.03052 0.03088 Eigenvalues --- 0.03190 0.03227 0.03325 0.03657 0.03690 Eigenvalues --- 0.03923 0.03951 0.04279 0.04348 0.04433 Eigenvalues --- 0.04788 0.04915 0.05077 0.05082 0.05139 Eigenvalues --- 0.05246 0.05303 0.05399 0.05416 0.05457 Eigenvalues --- 0.05511 0.05594 0.05641 0.05704 0.05763 Eigenvalues --- 0.05817 0.05834 0.05881 0.05924 0.06032 Eigenvalues --- 0.06212 0.06478 0.06848 0.07128 0.07257 Eigenvalues --- 0.07818 0.07946 0.08213 0.08407 0.09736 Eigenvalues --- 0.09847 0.09954 0.11117 0.11641 0.11787 Eigenvalues --- 0.12675 0.13248 0.13826 0.13874 0.14217 Eigenvalues --- 0.14335 0.14534 0.15396 0.15588 0.15691 Eigenvalues --- 0.15853 0.15967 0.15987 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16006 0.16013 Eigenvalues --- 0.16019 0.16079 0.16154 0.16371 0.16566 Eigenvalues --- 0.16718 0.17046 0.17410 0.17819 0.18945 Eigenvalues --- 0.19721 0.19962 0.20233 0.21543 0.21664 Eigenvalues --- 0.21944 0.22008 0.22138 0.22184 0.23196 Eigenvalues --- 0.23349 0.23497 0.23613 0.23826 0.24607 Eigenvalues --- 0.24848 0.24921 0.24980 0.24992 0.24997 Eigenvalues --- 0.25001 0.25040 0.25072 0.25207 0.25448 Eigenvalues --- 0.25773 0.26438 0.27614 0.27752 0.28060 Eigenvalues --- 0.28230 0.28431 0.28606 0.33735 0.33857 Eigenvalues --- 0.34009 0.34154 0.34164 0.34210 0.34218 Eigenvalues --- 0.34227 0.34249 0.34294 0.34309 0.34351 Eigenvalues --- 0.34502 0.34521 0.34742 0.37080 0.37437 Eigenvalues --- 0.37908 0.38256 0.39004 0.39811 0.39998 Eigenvalues --- 0.40448 0.40751 0.41336 0.41633 0.41798 Eigenvalues --- 0.43204 0.43335 0.44025 0.44513 0.48400 Eigenvalues --- 0.48492 0.49436 0.49542 0.50401 0.50518 Eigenvalues --- 0.50887 0.51128 0.51344 0.51429 0.51786 Eigenvalues --- 0.51872 0.52024 0.53135 0.53432 0.55145 Eigenvalues --- 0.55531 0.55840 0.56603 0.56715 0.57428 Eigenvalues --- 0.59024 0.61068 0.61164 0.61214 0.63654 Eigenvalues --- 0.65433 0.71249 0.73605 0.76884 0.80325 Eigenvalues --- 0.90151 0.94527 0.94979 0.95576 0.98896 Eigenvalues --- 0.99334 0.99549 1.012851000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.422 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.79541 -0.61612 -0.29330 0.14905 -0.03505 Cosine: 0.726 > 0.500 Length: 1.277 GDIIS step was calculated using 5 of the last 21 vectors. Iteration 1 RMS(Cart)= 0.18081040 RMS(Int)= 0.00584238 Iteration 2 RMS(Cart)= 0.01067845 RMS(Int)= 0.00018291 Iteration 3 RMS(Cart)= 0.00012325 RMS(Int)= 0.00015230 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00015230 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.53863 -0.00010 0.00023 0.00000 0.00024 2.53887 R2 2.52648 -0.00024 0.00007 -0.00016 -0.00009 2.52639 R3 2.05422 0.00061 -0.00042 0.00057 0.00015 2.05436 R4 2.47673 -0.00031 0.00021 -0.00014 0.00007 2.47681 R5 2.61762 0.00028 0.00007 0.00028 0.00037 2.61799 R6 2.04131 0.00060 -0.00046 0.00048 0.00001 2.04132 R7 2.85779 0.00041 -0.00050 0.00035 -0.00016 2.85764 R8 2.87099 0.00036 -0.00019 0.00028 0.00009 2.87108 R9 2.08609 -0.00003 -0.00007 -0.00034 -0.00041 2.08569 R10 2.09229 0.00004 0.00032 0.00013 0.00045 2.09274 R11 2.53233 -0.00021 0.00026 -0.00024 0.00002 2.53235 R12 2.04918 0.00104 -0.00130 0.00090 -0.00039 2.04879 R13 2.64512 0.00083 -0.00161 0.00056 -0.00105 2.64407 R14 2.03996 0.00114 -0.00088 0.00121 0.00034 2.04029 R15 2.55527 0.00008 0.00025 0.00021 0.00046 2.55573 R16 2.59752 0.00010 0.00017 -0.00011 0.00006 2.59758 R17 2.04912 0.00091 -0.00112 0.00071 -0.00041 2.04871 R18 2.85338 0.00006 0.00015 -0.00003 0.00011 2.85349 R19 2.73423 0.00086 -0.00015 0.00178 0.00163 2.73586 R20 2.07239 -0.00001 -0.00007 -0.00041 -0.00049 2.07190 R21 2.06801 0.00002 0.00013 0.00014 0.00028 2.06829 R22 2.85228 -0.00004 -0.00231 0.00069 -0.00162 2.85066 R23 2.74761 0.00038 0.00117 0.00264 0.00381 2.75142 R24 2.06832 0.00015 0.00011 0.00008 0.00019 2.06851 R25 2.06395 -0.00004 -0.00092 -0.00049 -0.00141 2.06254 R26 2.66514 0.00004 -0.00001 -0.00001 -0.00002 2.66512 R27 2.64282 -0.00014 0.00033 -0.00011 0.00021 2.64303 R28 2.61529 0.00060 -0.00115 0.00025 -0.00092 2.61436 R29 2.57049 -0.00008 0.00126 0.00068 0.00194 2.57243 R30 2.54086 -0.00006 -0.00033 0.00001 -0.00032 2.54054 R31 2.52856 -0.00025 0.00054 0.00001 0.00054 2.52910 R32 2.61349 0.00052 -0.00026 0.00041 0.00017 2.61365 R33 2.90077 -0.00030 -0.00065 -0.00062 -0.00115 2.89963 R34 2.69801 -0.00073 0.00156 -0.00067 0.00095 2.69896 R35 2.07674 -0.00003 -0.00016 -0.00022 -0.00038 2.07636 R36 2.91481 0.00028 0.00043 0.00110 0.00153 2.91634 R37 2.72735 -0.00008 0.00144 0.00021 0.00166 2.72901 R38 2.06880 0.00010 -0.00022 -0.00098 -0.00120 2.06760 R39 2.91553 0.00064 -0.00291 0.00063 -0.00224 2.91328 R40 2.68770 0.00019 -0.00072 -0.00004 -0.00076 2.68693 R41 2.07488 0.00007 0.00078 0.00019 0.00097 2.07585 R42 2.90532 -0.00010 -0.00086 -0.00130 -0.00216 2.90316 R43 2.65118 -0.00077 -0.00002 -0.00170 -0.00172 2.64946 R44 2.07079 0.00026 -0.00032 0.00045 0.00013 2.07092 R45 2.93143 -0.00047 -0.00265 -0.00161 -0.00439 2.92704 R46 2.67305 -0.00115 0.00339 -0.00071 0.00268 2.67573 R47 2.07531 0.00032 -0.00052 0.00050 -0.00002 2.07530 R48 2.92386 -0.00030 0.00075 0.00018 0.00093 2.92478 R49 2.69084 0.00065 -0.00153 0.00089 -0.00064 2.69019 R50 2.06878 0.00014 0.00008 0.00029 0.00038 2.06915 R51 2.73799 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D78 3.10543 0.00001 -0.00380 0.00115 -0.00265 3.10278 D79 -0.00980 0.00003 0.00165 -0.00160 0.00006 -0.00974 D80 3.13013 -0.00010 -0.00039 -0.00254 -0.00293 3.12720 D81 0.01015 -0.00011 -0.00257 -0.00146 -0.00402 0.00613 D82 -3.11632 -0.00011 0.01068 0.00681 0.01741 -3.09891 D83 -3.13006 -0.00000 -0.00088 -0.00068 -0.00154 -3.13160 D84 0.02665 -0.00000 0.01237 0.00759 0.01989 0.04654 D85 -2.78934 0.00015 -0.00073 0.01123 0.01054 -2.77880 D86 1.41320 0.00019 -0.00748 0.01047 0.00301 1.41621 D87 -0.74305 0.00009 0.00021 0.01403 0.01417 -0.72888 D88 -0.69377 0.00000 0.00115 0.01017 0.01141 -0.68236 D89 -2.77442 0.00003 -0.00561 0.00940 0.00387 -2.77054 D90 1.35252 -0.00007 0.00209 0.01296 0.01504 1.36755 D91 1.36348 0.00011 0.00020 0.01231 0.01251 1.37599 D92 -0.71716 0.00014 -0.00655 0.01154 0.00497 -0.71219 D93 -2.87342 0.00004 0.00114 0.01510 0.01614 -2.85728 D94 2.71974 -0.00020 -0.02196 -0.02496 -0.04698 2.67276 D95 0.58994 0.00006 -0.02045 -0.02273 -0.04338 0.54656 D96 -1.44009 -0.00010 -0.02214 -0.02586 -0.04803 -1.48812 D97 -2.70776 -0.00002 -0.00614 -0.00652 -0.01266 -2.72042 D98 1.41447 -0.00005 -0.00775 -0.00783 -0.01558 1.39890 D99 -0.69068 -0.00028 -0.00488 -0.01075 -0.01563 -0.70631 D100 -0.60864 0.00001 -0.00494 -0.00713 -0.01206 -0.62070 D101 -2.76959 -0.00003 -0.00655 -0.00844 -0.01498 -2.78456 D102 1.40844 -0.00026 -0.00368 -0.01136 -0.01503 1.39341 D103 1.44158 0.00020 -0.00845 -0.00632 -0.01477 1.42681 D104 -0.71936 0.00017 -0.01006 -0.00763 -0.01769 -0.73705 D105 -2.82452 -0.00007 -0.00719 -0.01055 -0.01775 -2.84226 D106 2.45458 0.00046 0.00056 0.00542 0.00598 2.46056 D107 0.33970 -0.00005 0.00268 0.00481 0.00748 0.34719 D108 -1.72071 -0.00002 0.00430 0.00464 0.00892 -1.71179 D109 0.53985 0.00011 0.01705 0.00554 0.02247 0.56232 D110 -1.45578 -0.00007 0.02275 0.00265 0.02536 -1.43042 D111 2.64845 -0.00012 0.02298 0.00426 0.02713 2.67557 D112 2.60395 -0.00002 0.01185 -0.00231 0.00945 2.61339 D113 0.60832 -0.00019 0.01755 -0.00520 0.01233 0.62065 D114 -1.57064 -0.00024 0.01778 -0.00359 0.01410 -1.55654 D115 -1.49550 0.00008 0.01823 0.00341 0.02167 -1.47383 D116 2.79206 -0.00010 0.02393 0.00053 0.02455 2.81661 D117 0.61310 -0.00015 0.02417 0.00214 0.02632 0.63942 D118 -2.48979 -0.00047 -0.11735 -0.11564 -0.23321 -2.72300 D119 1.83237 -0.00030 -0.11690 -0.11372 -0.23041 1.60195 D120 -0.34687 -0.00034 -0.12509 -0.11969 -0.24476 -0.59163 D121 0.63710 -0.00008 0.00582 0.00602 0.01184 0.64894 D122 -1.39455 -0.00038 0.01030 0.00330 0.01360 -1.38095 D123 2.75610 -0.00017 0.00911 0.00392 0.01303 2.76913 D124 2.80201 0.00001 0.00671 0.00741 0.01412 2.81613 D125 0.77037 -0.00029 0.01118 0.00470 0.01588 0.78625 D126 -1.36217 -0.00008 0.01000 0.00532 0.01531 -1.34686 D127 -1.38568 0.00002 0.00991 0.00607 0.01600 -1.36968 D128 2.86586 -0.00028 0.01438 0.00336 0.01775 2.88362 D129 0.73333 -0.00007 0.01320 0.00398 0.01718 0.75051 D130 1.29164 0.00006 0.00561 -0.00007 0.00553 1.29718 D131 -0.73605 -0.00021 0.00611 -0.00073 0.00538 -0.73067 D132 -2.85706 0.00010 0.00092 0.00322 0.00414 -2.85292 D133 1.87386 -0.00020 -0.02772 -0.02051 -0.04820 1.82566 D134 -0.21560 -0.00017 -0.02910 -0.01899 -0.04808 -0.26368 D135 -2.31880 -0.00034 -0.02812 -0.02135 -0.04936 -2.36816 D136 -2.39522 -0.00008 -0.03181 -0.02237 -0.05422 -2.44944 D137 1.79850 -0.00005 -0.03319 -0.02086 -0.05410 1.74440 D138 -0.30470 -0.00021 -0.03221 -0.02322 -0.05538 -0.36008 D139 -0.25678 0.00010 -0.03245 -0.02024 -0.05267 -0.30945 D140 -2.34625 0.00014 -0.03383 -0.01873 -0.05254 -2.39879 D141 1.83373 -0.00003 -0.03285 -0.02108 -0.05383 1.77991 D142 -0.63946 0.00005 0.01168 0.02133 0.03275 -0.60671 D143 -2.58116 0.00015 0.01577 0.02152 0.03755 -2.54361 D144 1.56087 -0.00001 0.01336 0.02004 0.03340 1.59427 D145 1.64150 -0.00040 -0.00220 -0.00613 -0.00832 1.63317 D146 -0.46335 0.00007 -0.00441 -0.00342 -0.00782 -0.47117 D147 -2.52759 -0.00002 -0.00592 -0.00313 -0.00905 -2.53664 D148 -2.68616 -0.00035 -0.00451 -0.00731 -0.01182 -2.69798 D149 1.49218 0.00012 -0.00672 -0.00460 -0.01132 1.48086 D150 -0.57206 0.00003 -0.00823 -0.00431 -0.01254 -0.58461 D151 -0.48195 -0.00020 -0.00650 -0.00296 -0.00946 -0.49141 D152 -2.58679 0.00028 -0.00871 -0.00025 -0.00896 -2.59575 D153 1.63215 0.00018 -0.01023 0.00004 -0.01019 1.62196 D154 -2.86871 -0.00011 -0.00796 -0.00689 -0.01486 -2.88357 D155 1.49504 0.00009 -0.00617 -0.00502 -0.01117 1.48387 D156 -0.71971 -0.00023 -0.00496 -0.00892 -0.01388 -0.73360 D157 -1.30338 -0.00006 -0.01085 -0.02141 -0.03204 -1.33542 D158 1.81966 -0.00007 -0.02712 -0.03157 -0.05846 1.76119 D159 0.77317 -0.00006 -0.01010 -0.02213 -0.03248 0.74069 D160 -2.38698 -0.00006 -0.02637 -0.03229 -0.05891 -2.44589 D161 2.87049 -0.00006 -0.00985 -0.02114 -0.03096 2.83953 D162 -0.28966 -0.00006 -0.02611 -0.03130 -0.05739 -0.34705 D163 -0.23236 0.00011 0.03111 0.02633 0.05759 -0.17476 D164 -2.39905 0.00005 0.03078 0.02743 0.05827 -2.34077 D165 1.83950 0.00025 0.02992 0.02793 0.05782 1.89732 D166 -2.10811 -0.00003 0.00747 0.01027 0.01775 -2.09035 D167 1.19392 0.00003 0.01226 0.01319 0.02547 1.21939 D168 -0.04352 0.00018 0.00678 0.01026 0.01703 -0.02650 D169 -3.02468 0.00024 0.01157 0.01318 0.02474 -2.99994 D170 2.04044 -0.00014 0.00931 0.00821 0.01752 2.05796 D171 -0.94072 -0.00008 0.01410 0.01114 0.02523 -0.91549 D172 0.07959 -0.00003 0.00084 -0.00104 -0.00021 0.07938 D173 -2.04162 -0.00019 0.00095 -0.00204 -0.00110 -2.04271 D174 2.16222 -0.00005 0.00133 -0.00110 0.00022 2.16244 D175 0.01596 -0.00007 -0.01038 -0.00556 -0.01594 0.00002 D176 -3.11551 0.00003 -0.00745 -0.00280 -0.01024 -3.12576 D177 -3.11879 -0.00008 -0.00797 -0.00504 -0.01301 -3.13180 D178 0.03293 0.00002 -0.00505 -0.00228 -0.00732 0.02561 D179 3.03537 -0.00005 -0.01610 -0.01373 -0.02960 3.00577 D180 0.19754 0.00031 0.02608 0.02839 0.05423 0.25177 D181 -0.11605 -0.00015 -0.01894 -0.01640 -0.03510 -0.15115 D182 -2.95388 0.00021 0.02324 0.02572 0.04873 -2.90515 D183 -3.11111 -0.00013 -0.00179 -0.00759 -0.00938 -3.12049 D184 0.91198 0.00002 -0.00618 -0.00414 -0.01032 0.90166 D185 -0.90571 -0.00008 -0.00822 -0.00691 -0.01512 -0.92083 D186 0.06599 0.00016 -0.02450 -0.02198 -0.04647 0.01952 D187 -2.20625 -0.00078 -0.02360 -0.02047 -0.04408 -2.25034 D188 2.20456 0.00069 -0.02723 -0.02877 -0.05599 2.14857 D189 3.10949 0.00023 0.02665 0.02105 0.04770 -3.12600 D190 0.88183 0.00045 0.02603 0.02493 0.05097 0.93280 D191 -1.30826 0.00008 0.02772 0.02192 0.04963 -1.25863 D192 2.42538 0.00043 0.04475 0.03696 0.08175 2.50712 D193 0.17233 -0.00008 0.04477 0.04162 0.08642 0.25876 D194 -2.06355 0.00005 0.04936 0.03533 0.08461 -1.97894 D195 -2.10293 -0.00092 -0.03791 -0.04826 -0.08617 -2.18910 D196 0.10643 -0.00096 -0.04270 -0.04930 -0.09199 0.01444 D197 2.33528 -0.00065 -0.03866 -0.04799 -0.08665 2.24863 D198 2.66231 0.00042 0.02996 0.03314 0.06311 2.72542 D199 -1.46406 0.00040 0.03274 0.02808 0.06085 -1.40321 D200 0.80601 0.00030 0.03188 0.03809 0.06993 0.87594 Item Value Threshold Converged? Maximum Force 0.002131 0.002500 YES RMS Force 0.000373 0.001667 YES Maximum Displacement 0.785603 0.010000 NO RMS Displacement 0.182988 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H29N7O14P2)] Deg. of freedom 213 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -9.785969 1.678469 0.875360 2 6 0 -5.785601 1.665029 -0.839976 3 6 0 9.327442 -0.154319 -1.029722 4 6 0 8.146786 -1.092666 -0.918861 5 6 0 6.977198 -0.744654 -0.365044 6 6 0 7.829064 1.381515 0.262190 7 6 0 -2.564269 -1.293480 0.010808 8 6 0 2.922021 -0.963736 -0.782723 9 6 0 -7.664719 2.579557 -0.464830 10 6 0 -8.812383 3.388432 -0.332181 11 6 0 -7.734415 1.320038 0.139257 12 6 0 -4.027580 -1.647207 0.127898 13 6 0 3.400052 0.203715 0.044400 14 6 0 -4.704853 -1.868471 -1.231064 15 6 0 3.846063 1.392405 -0.832949 16 6 0 -6.187725 -1.663692 -0.862528 17 6 0 4.812398 2.106636 0.124256 18 6 0 -6.120058 -0.610957 0.271635 19 6 0 5.496627 0.916415 0.838867 20 6 0 9.048582 1.128490 -0.264912 21 6 0 10.073441 2.176588 -0.059824 22 7 0 -8.903360 4.620878 -0.903023 23 7 0 11.306633 1.922429 -0.606120 24 7 0 -9.866875 2.913860 0.353547 25 7 0 -8.769890 0.811529 0.817761 26 7 0 -6.436390 2.779387 -1.069182 27 7 0 -6.508880 0.731694 -0.115384 28 7 0 6.756190 0.526512 0.176247 29 8 0 -4.427534 -3.180148 -1.704661 30 8 0 2.804179 2.193346 -1.321487 31 8 0 -6.694100 -2.864019 -0.307845 32 8 0 3.981410 2.838534 1.018900 33 8 0 -0.136870 -1.177014 3.008138 34 8 0 1.623766 -4.388452 0.214727 35 8 0 9.867582 3.215489 0.572047 36 8 0 0.228068 0.044557 0.758997 37 8 0 0.670881 -2.816247 -1.645193 38 8 0 -4.759774 -0.568430 0.710962 39 8 0 4.574729 -0.150929 0.805891 40 8 0 -1.976702 -1.287381 1.333954 41 8 0 2.491283 -2.049868 0.086005 42 8 0 0.115501 -2.565450 0.891856 43 15 0 -0.388129 -1.107986 1.435854 44 15 0 1.208423 -2.914230 -0.272435 45 1 0 -10.665197 1.345312 1.421069 46 1 0 -4.765116 1.472456 -1.137305 47 1 0 10.234134 -0.647834 -0.639208 48 1 0 9.553115 0.055863 -2.093348 49 1 0 8.253005 -2.101157 -1.302383 50 1 0 6.143340 -1.424707 -0.276091 51 1 0 7.677825 2.311106 0.799149 52 1 0 -2.065753 -2.048360 -0.608661 53 1 0 -2.434134 -0.304439 -0.439493 54 1 0 3.732870 -1.354643 -1.405526 55 1 0 2.097390 -0.639373 -1.419932 56 1 0 -4.138938 -2.560125 0.729113 57 1 0 2.607500 0.517499 0.730341 58 1 0 -4.367500 -1.106390 -1.946680 59 1 0 4.399896 1.024289 -1.703995 60 1 0 -6.806792 -1.319720 -1.701862 61 1 0 5.525167 2.759086 -0.390701 62 1 0 -6.794761 -0.916334 1.076409 63 1 0 5.717231 1.168406 1.885551 64 1 0 -9.661966 5.208422 -0.588387 65 1 0 -8.048627 5.074623 -1.189578 66 1 0 11.974057 2.678472 -0.578168 67 1 0 11.452393 1.193950 -1.286253 68 1 0 -4.514695 -3.188528 -2.669930 69 1 0 2.489068 2.721613 -0.566762 70 1 0 -6.244212 -3.587153 -0.782667 71 1 0 4.521217 3.487513 1.493856 72 1 0 -0.535826 -1.953718 3.430783 73 1 0 1.466954 -5.017459 -0.506217 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1373798 0.0204194 0.0185924 726 basis functions, 1396 primitive gaussians, 726 cartesian basis functions 173 alpha electrons 173 beta electrons nuclear repulsion energy 5851.1174162977 Hartrees. NAtoms= 73 NActive= 73 NUniq= 73 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 1.94D+04 ExpMxC= 2.91D+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) = -2936.89604961 A.U. after 13 cycles Convg = 0.2854D-08 -V/T = 2.0078 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003076344 RMS 0.000487378 Step number 22 out of a maximum of 421 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.18D+00 RLast= 5.85D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00159 0.00256 0.00271 0.00345 0.00453 Eigenvalues --- 0.00624 0.00744 0.00926 0.01154 0.01272 Eigenvalues --- 0.01302 0.01401 0.01416 0.01823 0.01841 Eigenvalues --- 0.01871 0.01981 0.02100 0.02186 0.02230 Eigenvalues --- 0.02235 0.02288 0.02334 0.02355 0.02383 Eigenvalues --- 0.02406 0.02501 0.02528 0.02567 0.02607 Eigenvalues --- 0.02722 0.02847 0.02880 0.03050 0.03108 Eigenvalues --- 0.03174 0.03236 0.03335 0.03659 0.03714 Eigenvalues --- 0.03986 0.04023 0.04305 0.04346 0.04426 Eigenvalues --- 0.04785 0.04890 0.05068 0.05084 0.05138 Eigenvalues --- 0.05206 0.05296 0.05396 0.05440 0.05446 Eigenvalues --- 0.05512 0.05576 0.05625 0.05728 0.05769 Eigenvalues --- 0.05808 0.05848 0.05892 0.05980 0.06013 Eigenvalues --- 0.06226 0.06451 0.06913 0.07129 0.07294 Eigenvalues --- 0.07820 0.07913 0.08225 0.08381 0.09802 Eigenvalues --- 0.09920 0.09956 0.11117 0.11639 0.11804 Eigenvalues --- 0.12649 0.13220 0.13832 0.13876 0.14223 Eigenvalues --- 0.14306 0.14599 0.15412 0.15609 0.15678 Eigenvalues --- 0.15860 0.15949 0.15986 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16006 0.16016 Eigenvalues --- 0.16033 0.16066 0.16138 0.16352 0.16570 Eigenvalues --- 0.16709 0.17013 0.17380 0.17852 0.18900 Eigenvalues --- 0.19710 0.19950 0.20207 0.21573 0.21750 Eigenvalues --- 0.21950 0.21994 0.22109 0.22176 0.23140 Eigenvalues --- 0.23343 0.23489 0.23613 0.23816 0.24563 Eigenvalues --- 0.24860 0.24912 0.24975 0.24993 0.24996 Eigenvalues --- 0.25000 0.25029 0.25091 0.25220 0.25471 Eigenvalues --- 0.25743 0.26459 0.27668 0.27744 0.27896 Eigenvalues --- 0.28218 0.28426 0.28607 0.33688 0.33856 Eigenvalues --- 0.34012 0.34155 0.34164 0.34211 0.34217 Eigenvalues --- 0.34226 0.34265 0.34285 0.34296 0.34350 Eigenvalues --- 0.34504 0.34517 0.34738 0.36721 0.37192 Eigenvalues --- 0.37774 0.38288 0.39070 0.39813 0.39933 Eigenvalues --- 0.40448 0.40801 0.41324 0.41671 0.41753 Eigenvalues --- 0.43199 0.43212 0.44023 0.44499 0.48400 Eigenvalues --- 0.48507 0.49406 0.49540 0.50407 0.50519 Eigenvalues --- 0.50870 0.51141 0.51335 0.51425 0.51634 Eigenvalues --- 0.51885 0.51978 0.53144 0.53434 0.55117 Eigenvalues --- 0.55529 0.55825 0.56545 0.56678 0.57405 Eigenvalues --- 0.59094 0.61066 0.61163 0.61205 0.63468 Eigenvalues --- 0.65424 0.71606 0.74085 0.76852 0.79409 Eigenvalues --- 0.89888 0.94297 0.95026 0.95556 0.98968 Eigenvalues --- 0.99291 0.99581 1.007941000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.324 < 0.620 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 0.85969 0.37719 -0.30806 -0.04927 0.12046 Cosine: 0.937 > 0.670 Length: 1.000 GDIIS step was calculated using 5 of the last 22 vectors. Iteration 1 RMS(Cart)= 0.06359246 RMS(Int)= 0.00068449 Iteration 2 RMS(Cart)= 0.00185523 RMS(Int)= 0.00002420 Iteration 3 RMS(Cart)= 0.00000180 RMS(Int)= 0.00002420 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002420 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.53887 -0.00014 -0.00006 -0.00012 -0.00018 2.53869 R2 2.52639 -0.00024 -0.00003 -0.00012 -0.00015 2.52624 R3 2.05436 0.00054 0.00027 0.00076 0.00103 2.05539 R4 2.47681 -0.00024 -0.00013 -0.00041 -0.00053 2.47628 R5 2.61799 0.00022 0.00009 0.00037 0.00046 2.61845 R6 2.04132 0.00050 0.00023 0.00072 0.00095 2.04227 R7 2.85764 0.00045 0.00021 0.00047 0.00068 2.85831 R8 2.87108 0.00051 0.00015 0.00054 0.00069 2.87176 R9 2.08569 -0.00007 0.00002 -0.00033 -0.00031 2.08538 R10 2.09274 -0.00003 0.00003 -0.00010 -0.00007 2.09267 R11 2.53235 -0.00022 -0.00003 -0.00037 -0.00040 2.53194 R12 2.04879 0.00117 0.00039 0.00124 0.00164 2.05042 R13 2.64407 0.00114 0.00029 0.00129 0.00158 2.64564 R14 2.04029 0.00101 0.00032 0.00109 0.00141 2.04171 R15 2.55573 0.00003 0.00002 0.00001 0.00003 2.55576 R16 2.59758 0.00006 -0.00001 0.00024 0.00023 2.59782 R17 2.04871 0.00110 0.00037 0.00109 0.00146 2.05017 R18 2.85349 0.00039 0.00002 0.00110 0.00112 2.85462 R19 2.73586 0.00101 0.00020 0.00188 0.00209 2.73794 R20 2.07190 -0.00001 0.00006 -0.00038 -0.00032 2.07158 R21 2.06829 -0.00003 0.00000 0.00005 0.00005 2.06834 R22 2.85066 0.00041 -0.00027 0.00035 0.00008 2.85075 R23 2.75142 0.00032 0.00001 0.00082 0.00083 2.75226 R24 2.06851 -0.00005 0.00006 -0.00008 -0.00002 2.06849 R25 2.06254 0.00031 0.00000 0.00017 0.00017 2.06271 R26 2.66512 0.00003 -0.00004 0.00015 0.00011 2.66524 R27 2.64303 -0.00008 -0.00001 -0.00036 -0.00038 2.64265 R28 2.61436 0.00082 0.00024 0.00076 0.00100 2.61536 R29 2.57243 -0.00023 0.00013 -0.00043 -0.00030 2.57213 R30 2.54054 -0.00006 -0.00004 0.00016 0.00012 2.54066 R31 2.52910 -0.00042 -0.00005 -0.00003 -0.00008 2.52901 R32 2.61365 0.00029 0.00014 0.00069 0.00083 2.61449 R33 2.89963 0.00003 -0.00019 0.00054 0.00039 2.90002 R34 2.69896 -0.00049 -0.00033 -0.00011 -0.00042 2.69854 R35 2.07636 -0.00013 0.00009 -0.00056 -0.00047 2.07589 R36 2.91634 0.00006 -0.00009 0.00061 0.00054 2.91688 R37 2.72901 -0.00024 0.00006 -0.00114 -0.00108 2.72793 R38 2.06760 0.00005 0.00014 0.00048 0.00062 2.06822 R39 2.91328 0.00092 0.00104 0.00060 0.00163 2.91491 R40 2.68693 -0.00003 0.00020 -0.00097 -0.00077 2.68616 R41 2.07585 0.00004 -0.00003 0.00068 0.00065 2.07650 R42 2.90316 0.00015 0.00063 0.00057 0.00120 2.90436 R43 2.64946 -0.00038 0.00009 -0.00112 -0.00103 2.64843 R44 2.07092 0.00024 0.00016 0.00031 0.00048 2.07140 R45 2.92704 -0.00037 0.00013 -0.00368 -0.00359 2.92345 R46 2.67573 -0.00163 -0.00082 -0.00085 -0.00168 2.67405 R47 2.07530 0.00034 0.00019 0.00051 0.00070 2.07600 R48 2.92478 -0.00052 -0.00031 -0.00040 -0.00072 2.92406 R49 2.69019 0.00088 -0.00002 0.00019 0.00017 2.69036 R50 2.06915 0.00010 0.00005 0.00024 0.00029 2.06945 R51 2.74087 0.00070 -0.00041 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3.10287 D79 -0.00974 -0.00003 0.00123 -0.00060 0.00063 -0.00910 D80 3.12720 -0.00005 -0.00066 -0.00011 -0.00077 3.12643 D81 0.00613 -0.00004 -0.00093 -0.00149 -0.00241 0.00372 D82 -3.09891 -0.00011 -0.00137 0.00076 -0.00060 -3.09951 D83 -3.13160 -0.00002 0.00064 -0.00189 -0.00125 -3.13286 D84 0.04654 -0.00009 0.00020 0.00036 0.00056 0.04710 D85 -2.77880 0.00008 -0.00199 0.00921 0.00722 -2.77158 D86 1.41621 0.00026 -0.00174 0.00889 0.00714 1.42335 D87 -0.72888 0.00012 -0.00201 0.01054 0.00852 -0.72037 D88 -0.68236 -0.00005 -0.00276 0.00894 0.00617 -0.67619 D89 -2.77054 0.00013 -0.00251 0.00862 0.00610 -2.76445 D90 1.36755 -0.00001 -0.00278 0.01027 0.00747 1.37502 D91 1.37599 0.00001 -0.00244 0.00988 0.00744 1.38343 D92 -0.71219 0.00019 -0.00219 0.00956 0.00736 -0.70482 D93 -2.85728 0.00005 -0.00246 0.01121 0.00874 -2.84854 D94 2.67276 0.00021 0.00481 -0.03175 -0.02695 2.64581 D95 0.54656 0.00013 0.00536 -0.03073 -0.02538 0.52119 D96 -1.48812 0.00012 0.00540 -0.03331 -0.02791 -1.51603 D97 -2.72042 0.00030 0.00199 -0.00373 -0.00173 -2.72215 D98 1.39890 0.00028 0.00216 -0.00525 -0.00309 1.39581 D99 -0.70631 -0.00005 0.00209 -0.00730 -0.00520 -0.71152 D100 -0.62070 -0.00002 0.00281 -0.00389 -0.00108 -0.62178 D101 -2.78456 -0.00004 0.00297 -0.00541 -0.00244 -2.78700 D102 1.39341 -0.00036 0.00291 -0.00746 -0.00455 1.38886 D103 1.42681 0.00032 0.00325 -0.00259 0.00066 1.42748 D104 -0.73705 0.00030 0.00342 -0.00411 -0.00069 -0.73775 D105 -2.84226 -0.00002 0.00335 -0.00616 -0.00281 -2.84507 D106 2.46056 0.00053 -0.00114 0.01667 0.01552 2.47609 D107 0.34719 -0.00005 -0.00158 0.01361 0.01203 0.35922 D108 -1.71179 0.00005 -0.00183 0.01395 0.01212 -1.69967 D109 0.56232 0.00018 -0.00062 0.01492 0.01428 0.57660 D110 -1.43042 0.00018 -0.00085 0.01597 0.01512 -1.41530 D111 2.67557 -0.00023 -0.00203 0.01272 0.01066 2.68623 D112 2.61339 0.00039 -0.00030 0.01387 0.01355 2.62694 D113 0.62065 0.00040 -0.00052 0.01491 0.01439 0.63504 D114 -1.55654 -0.00001 -0.00171 0.01166 0.00993 -1.54661 D115 -1.47383 0.00010 -0.00092 0.01364 0.01271 -1.46112 D116 2.81661 0.00011 -0.00115 0.01468 0.01355 2.83016 D117 0.63942 -0.00030 -0.00234 0.01143 0.00909 0.64851 D118 -2.72300 0.00003 0.00706 -0.05038 -0.04336 -2.76636 D119 1.60195 0.00024 0.00720 -0.04917 -0.04194 1.56001 D120 -0.59163 0.00037 0.00771 -0.05044 -0.04273 -0.63435 D121 0.64894 -0.00008 -0.00278 -0.00602 -0.00880 0.64013 D122 -1.38095 -0.00046 -0.00295 -0.00875 -0.01170 -1.39265 D123 2.76913 -0.00021 -0.00283 -0.00671 -0.00955 2.75958 D124 2.81613 -0.00013 -0.00352 -0.00526 -0.00878 2.80736 D125 0.78625 -0.00051 -0.00369 -0.00799 -0.01167 0.77458 D126 -1.34686 -0.00026 -0.00357 -0.00595 -0.00952 -1.35638 D127 -1.36968 -0.00000 -0.00263 -0.00273 -0.00536 -1.37504 D128 2.88362 -0.00038 -0.00280 -0.00545 -0.00825 2.87537 D129 0.75051 -0.00014 -0.00268 -0.00342 -0.00610 0.74441 D130 1.29718 -0.00020 0.00284 0.00691 0.00975 1.30693 D131 -0.73067 -0.00045 0.00285 0.00533 0.00818 -0.72248 D132 -2.85292 -0.00013 0.00237 0.00601 0.00838 -2.84454 D133 1.82566 -0.00010 0.00326 -0.02993 -0.02665 1.79901 D134 -0.26368 -0.00024 0.00373 -0.03342 -0.02967 -0.29335 D135 -2.36816 -0.00031 0.00292 -0.03243 -0.02948 -2.39765 D136 -2.44944 0.00032 0.00435 -0.02848 -0.02414 -2.47358 D137 1.74440 0.00019 0.00481 -0.03197 -0.02716 1.71725 D138 -0.36008 0.00012 0.00400 -0.03098 -0.02697 -0.38705 D139 -0.30945 0.00025 0.00496 -0.02744 -0.02247 -0.33192 D140 -2.39879 0.00011 0.00543 -0.03093 -0.02549 -2.42428 D141 1.77991 0.00004 0.00461 -0.02994 -0.02530 1.75460 D142 -0.60671 0.00021 0.00217 0.02019 0.02231 -0.58440 D143 -2.54361 0.00024 0.00217 0.02163 0.02385 -2.51976 D144 1.59427 0.00048 0.00233 0.02185 0.02418 1.61845 D145 1.63317 -0.00025 0.00197 0.01423 0.01620 1.64937 D146 -0.47117 0.00010 0.00191 0.01427 0.01618 -0.45500 D147 -2.53664 -0.00000 0.00177 0.01367 0.01544 -2.52120 D148 -2.69798 -0.00005 0.00304 0.01491 0.01795 -2.68003 D149 1.48086 0.00030 0.00298 0.01495 0.01793 1.49879 D150 -0.58461 0.00020 0.00284 0.01435 0.01719 -0.56742 D151 -0.49141 -0.00009 0.00200 0.01472 0.01672 -0.47469 D152 -2.59575 0.00026 0.00194 0.01476 0.01670 -2.57905 D153 1.62196 0.00016 0.00179 0.01417 0.01597 1.63793 D154 -2.88357 -0.00015 0.00204 -0.01541 -0.01338 -2.89696 D155 1.48387 0.00007 0.00102 -0.01750 -0.01646 1.46740 D156 -0.73360 -0.00014 0.00200 -0.01726 -0.01526 -0.74885 D157 -1.33542 -0.00020 -0.00065 -0.00935 -0.00997 -1.34538 D158 1.76119 -0.00011 -0.00010 -0.01222 -0.01228 1.74891 D159 0.74069 -0.00019 -0.00068 -0.00822 -0.00894 0.73174 D160 -2.44589 -0.00010 -0.00012 -0.01109 -0.01125 -2.45714 D161 2.83953 -0.00014 -0.00025 -0.00868 -0.00892 2.83061 D162 -0.34705 -0.00005 0.00031 -0.01155 -0.01123 -0.35828 D163 -0.17476 0.00012 -0.00570 0.04043 0.03480 -0.13997 D164 -2.34077 0.00040 -0.00585 0.04087 0.03505 -2.30572 D165 1.89732 0.00035 -0.00559 0.04131 0.03574 1.93306 D166 -2.09035 -0.00001 -0.00137 0.00590 0.00454 -2.08581 D167 1.21939 -0.00004 -0.00346 0.01676 0.01332 1.23271 D168 -0.02650 0.00025 -0.00124 0.00760 0.00635 -0.02015 D169 -2.99994 0.00023 -0.00333 0.01847 0.01513 -2.98482 D170 2.05796 -0.00005 -0.00134 0.00635 0.00501 2.06296 D171 -0.91549 -0.00007 -0.00343 0.01722 0.01378 -0.90170 D172 0.07938 0.00001 -0.00014 -0.01757 -0.01772 0.06166 D173 -2.04271 -0.00001 0.00026 -0.01832 -0.01806 -2.06077 D174 2.16244 0.00008 0.00027 -0.01698 -0.01671 2.14572 D175 0.00002 0.00005 0.00095 -0.00814 -0.00719 -0.00718 D176 -3.12576 0.00015 0.00131 -0.00443 -0.00311 -3.12887 D177 -3.13180 -0.00002 0.00073 -0.00929 -0.00856 -3.14036 D178 0.02561 0.00008 0.00110 -0.00558 -0.00448 0.02113 D179 3.00577 0.00005 0.00151 -0.00741 -0.00587 2.99991 D180 0.25177 0.00024 -0.00151 0.02067 0.01912 0.27089 D181 -0.15115 -0.00005 0.00115 -0.01101 -0.00982 -0.16098 D182 -2.90515 0.00014 -0.00187 0.01707 0.01517 -2.88999 D183 -3.12049 -0.00032 0.00028 -0.00248 -0.00220 -3.12270 D184 0.90166 0.00019 0.00001 -0.00215 -0.00215 0.89951 D185 -0.92083 -0.00013 0.00036 -0.00480 -0.00444 -0.92527 D186 0.01952 0.00010 0.00073 -0.00202 -0.00129 0.01823 D187 -2.25034 -0.00015 -0.00091 -0.00251 -0.00342 -2.25376 D188 2.14857 0.00029 0.00165 -0.00055 0.00110 2.14967 D189 -3.12600 0.00006 -0.00146 0.01317 0.01170 -3.11430 D190 0.93280 0.00014 -0.00159 0.01437 0.01278 0.94559 D191 -1.25863 -0.00044 -0.00167 0.01208 0.01040 -1.24823 D192 2.50712 0.00007 0.00089 0.00749 0.00837 2.51550 D193 0.25876 -0.00002 -0.00106 0.00840 0.00734 0.26610 D194 -1.97894 -0.00055 0.00084 0.00684 0.00769 -1.97125 D195 -2.18910 -0.00086 0.00158 -0.03057 -0.02899 -2.21809 D196 0.01444 -0.00073 0.00172 -0.03307 -0.03134 -0.01690 D197 2.24863 -0.00073 0.00204 -0.03032 -0.02828 2.22034 D198 2.72542 0.00065 -0.00507 0.03740 0.03233 2.75775 D199 -1.40321 0.00063 -0.00359 0.03720 0.03361 -1.36960 D200 0.87594 0.00115 -0.00510 0.03875 0.03365 0.90960 Item Value Threshold Converged? Maximum Force 0.003076 0.002500 NO RMS Force 0.000487 0.001667 YES Maximum Displacement 0.262337 0.010000 NO RMS Displacement 0.063618 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H29N7O14P2)] Deg. of freedom 213 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -9.771955 1.736504 0.820919 2 6 0 -5.747299 1.642738 -0.833075 3 6 0 9.323872 -0.131629 -1.126234 4 6 0 8.136360 -1.065479 -1.051678 5 6 0 6.973962 -0.737559 -0.471603 6 6 0 7.847587 1.348631 0.254112 7 6 0 -2.586198 -1.308328 0.027854 8 6 0 2.885229 -0.932152 -0.789437 9 6 0 -7.617865 2.589591 -0.497308 10 6 0 -8.754977 3.417213 -0.391490 11 6 0 -7.715463 1.339321 0.121483 12 6 0 -4.047100 -1.669046 0.160350 13 6 0 3.400094 0.196209 0.069305 14 6 0 -4.736194 -1.889757 -1.192979 15 6 0 3.823940 1.422198 -0.767257 16 6 0 -6.215797 -1.681593 -0.809886 17 6 0 4.826109 2.089366 0.188081 18 6 0 -6.132930 -0.614135 0.306782 19 6 0 5.520080 0.867713 0.836349 20 6 0 9.060838 1.113178 -0.295168 21 6 0 10.096444 2.142006 -0.043910 22 7 0 -8.818826 4.643836 -0.977956 23 7 0 11.327737 1.900658 -0.604598 24 7 0 -9.826775 2.966564 0.283592 25 7 0 -8.768072 0.854231 0.790617 26 7 0 -6.377715 2.763182 -1.086647 27 7 0 -6.494237 0.730093 -0.105671 28 7 0 6.767085 0.507113 0.135052 29 8 0 -4.465053 -3.201815 -1.667875 30 8 0 2.770451 2.246989 -1.184458 31 8 0 -6.717813 -2.871339 -0.231226 32 8 0 4.029823 2.796594 1.132862 33 8 0 -0.142427 -1.173010 3.013050 34 8 0 1.593240 -4.380448 0.155993 35 8 0 9.902728 3.150455 0.638498 36 8 0 0.213632 0.049248 0.763093 37 8 0 0.608641 -2.770594 -1.655755 38 8 0 -4.776227 -0.594518 0.754462 39 8 0 4.597528 -0.198018 0.772582 40 8 0 -1.988272 -1.285578 1.347382 41 8 0 2.466437 -2.041575 0.056130 42 8 0 0.108204 -2.562408 0.897828 43 15 0 -0.399435 -1.104480 1.441774 44 15 0 1.173379 -2.895677 -0.295781 45 1 0 -10.663801 1.423940 1.359376 46 1 0 -4.724501 1.431668 -1.111099 47 1 0 10.229899 -0.650810 -0.769368 48 1 0 9.541921 0.130156 -2.179915 49 1 0 8.231467 -2.055041 -1.486452 50 1 0 6.134119 -1.414406 -0.409456 51 1 0 7.707592 2.251914 0.838484 52 1 0 -2.086115 -2.063033 -0.590264 53 1 0 -2.466095 -0.321575 -0.430256 54 1 0 3.670302 -1.310679 -1.451646 55 1 0 2.045010 -0.572199 -1.386035 56 1 0 -4.147616 -2.583251 0.761065 57 1 0 2.631689 0.482168 0.794297 58 1 0 -4.403355 -1.129908 -1.913595 59 1 0 4.349540 1.089290 -1.669715 60 1 0 -6.842941 -1.346729 -1.647392 61 1 0 5.530338 2.754116 -0.323210 62 1 0 -6.819127 -0.891113 1.112152 63 1 0 5.759815 1.072328 1.889321 64 1 0 -9.574823 5.246711 -0.685623 65 1 0 -7.954652 5.079201 -1.265937 66 1 0 11.999340 2.652335 -0.546650 67 1 0 11.459716 1.212791 -1.329432 68 1 0 -4.599124 -3.218383 -2.628345 69 1 0 2.487281 2.748348 -0.399364 70 1 0 -6.260098 -3.603814 -0.683605 71 1 0 4.593078 3.412588 1.624345 72 1 0 -0.540521 -1.949268 3.439145 73 1 0 1.418558 -4.996526 -0.573244 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1373690 0.0204354 0.0186131 726 basis functions, 1396 primitive gaussians, 726 cartesian basis functions 173 alpha electrons 173 beta electrons nuclear repulsion energy 5852.2178724819 Hartrees. NAtoms= 73 NActive= 73 NUniq= 73 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 1.94D+04 ExpMxC= 2.91D+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) = -2936.89633173 A.U. after 12 cycles Convg = 0.6245D-08 -V/T = 2.0078 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002003214 RMS 0.000353686 Step number 23 out of a maximum of 421 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.34D+00 RLast= 2.00D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00187 0.00253 0.00267 0.00367 0.00427 Eigenvalues --- 0.00602 0.00730 0.00958 0.01134 0.01270 Eigenvalues --- 0.01284 0.01376 0.01404 0.01745 0.01837 Eigenvalues --- 0.01878 0.01980 0.02098 0.02184 0.02202 Eigenvalues --- 0.02231 0.02282 0.02327 0.02348 0.02383 Eigenvalues --- 0.02389 0.02409 0.02511 0.02568 0.02608 Eigenvalues --- 0.02722 0.02727 0.02852 0.02890 0.03088 Eigenvalues --- 0.03175 0.03238 0.03307 0.03660 0.03750 Eigenvalues --- 0.03904 0.04010 0.04314 0.04333 0.04431 Eigenvalues --- 0.04727 0.04795 0.05005 0.05088 0.05106 Eigenvalues --- 0.05154 0.05305 0.05392 0.05430 0.05497 Eigenvalues --- 0.05511 0.05621 0.05662 0.05724 0.05780 Eigenvalues --- 0.05794 0.05851 0.05903 0.05969 0.06009 Eigenvalues --- 0.06207 0.06461 0.06961 0.07130 0.07283 Eigenvalues --- 0.07822 0.07897 0.08243 0.08358 0.09813 Eigenvalues --- 0.09930 0.10022 0.11111 0.11658 0.11770 Eigenvalues --- 0.12752 0.13228 0.13821 0.13889 0.14170 Eigenvalues --- 0.14270 0.14604 0.15444 0.15522 0.15697 Eigenvalues --- 0.15863 0.15930 0.15985 0.15997 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16002 0.16008 Eigenvalues --- 0.16036 0.16051 0.16164 0.16356 0.16573 Eigenvalues --- 0.16738 0.16993 0.17363 0.17915 0.18903 Eigenvalues --- 0.19572 0.19979 0.20127 0.21409 0.21769 Eigenvalues --- 0.21863 0.21954 0.22164 0.22394 0.23250 Eigenvalues --- 0.23343 0.23507 0.23612 0.23777 0.24181 Eigenvalues --- 0.24822 0.24915 0.24947 0.24987 0.24996 Eigenvalues --- 0.25000 0.25027 0.25048 0.25281 0.25353 Eigenvalues --- 0.25709 0.25791 0.27481 0.27742 0.27873 Eigenvalues --- 0.28174 0.28428 0.28622 0.33770 0.33857 Eigenvalues --- 0.34012 0.34148 0.34164 0.34188 0.34215 Eigenvalues --- 0.34223 0.34236 0.34276 0.34313 0.34346 Eigenvalues --- 0.34498 0.34517 0.34739 0.36924 0.37314 Eigenvalues --- 0.37876 0.38339 0.39132 0.39790 0.39817 Eigenvalues --- 0.40450 0.40885 0.41075 0.41528 0.41681 Eigenvalues --- 0.43034 0.43207 0.44031 0.44492 0.48315 Eigenvalues --- 0.48404 0.49045 0.49537 0.49602 0.50421 Eigenvalues --- 0.50569 0.51043 0.51213 0.51422 0.51446 Eigenvalues --- 0.51879 0.51979 0.53132 0.53434 0.54651 Eigenvalues --- 0.55433 0.55609 0.55920 0.56612 0.57365 Eigenvalues --- 0.58974 0.61051 0.61152 0.61193 0.63035 Eigenvalues --- 0.65532 0.67385 0.71752 0.76872 0.78391 Eigenvalues --- 0.89952 0.94073 0.95100 0.95632 0.98829 Eigenvalues --- 0.99265 0.99518 1.001311000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.291 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.71332 -1.12068 0.40736 Cosine: 0.567 > 0.500 Length: 1.614 GDIIS step was calculated using 3 of the last 23 vectors. Iteration 1 RMS(Cart)= 0.06701209 RMS(Int)= 0.00040875 Iteration 2 RMS(Cart)= 0.00149670 RMS(Int)= 0.00006677 Iteration 3 RMS(Cart)= 0.00000062 RMS(Int)= 0.00006677 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.53869 -0.00011 -0.00022 -0.00026 -0.00049 2.53821 R2 2.52624 -0.00009 -0.00007 0.00004 -0.00003 2.52621 R3 2.05539 0.00020 0.00068 0.00068 0.00135 2.05675 R4 2.47628 0.00002 -0.00041 -0.00004 -0.00045 2.47583 R5 2.61845 -0.00000 0.00018 0.00001 0.00018 2.61863 R6 2.04227 0.00016 0.00067 0.00049 0.00116 2.04343 R7 2.85831 0.00018 0.00055 0.00039 0.00094 2.85926 R8 2.87176 0.00023 0.00045 0.00035 0.00081 2.87257 R9 2.08538 -0.00003 -0.00006 -0.00019 -0.00025 2.08513 R10 2.09267 -0.00004 -0.00024 -0.00003 -0.00026 2.09241 R11 2.53194 -0.00014 -0.00030 -0.00047 -0.00076 2.53118 R12 2.05042 0.00059 0.00133 0.00138 0.00271 2.05313 R13 2.64564 0.00075 0.00155 0.00174 0.00329 2.64893 R14 2.04171 0.00041 0.00087 0.00092 0.00179 2.04349 R15 2.55576 -0.00003 -0.00017 -0.00003 -0.00020 2.55556 R16 2.59782 -0.00009 0.00014 -0.00041 -0.00027 2.59754 R17 2.05017 0.00060 0.00121 0.00131 0.00252 2.05269 R18 2.85462 0.00017 0.00076 0.00074 0.00150 2.85611 R19 2.73794 0.00035 0.00083 0.00098 0.00180 2.73975 R20 2.07158 -0.00001 -0.00003 -0.00017 -0.00020 2.07138 R21 2.06834 -0.00003 -0.00007 -0.00002 -0.00009 2.06825 R22 2.85075 0.00034 0.00072 0.00050 0.00122 2.85197 R23 2.75226 -0.00008 -0.00096 -0.00021 -0.00116 2.75109 R24 2.06849 -0.00012 -0.00009 -0.00040 -0.00049 2.06800 R25 2.06271 0.00022 0.00070 0.00023 0.00093 2.06365 R26 2.66524 0.00002 0.00009 0.00001 0.00010 2.66533 R27 2.64265 0.00001 -0.00036 -0.00005 -0.00041 2.64224 R28 2.61536 0.00043 0.00109 0.00097 0.00206 2.61742 R29 2.57213 -0.00050 -0.00101 -0.00086 -0.00187 2.57026 R30 2.54066 0.00000 0.00022 0.00021 0.00043 2.54109 R31 2.52901 -0.00023 -0.00028 0.00006 -0.00022 2.52879 R32 2.61449 -0.00005 0.00053 0.00015 0.00068 2.61517 R33 2.90002 0.00001 0.00074 0.00031 0.00099 2.90101 R34 2.69854 -0.00013 -0.00068 -0.00111 -0.00182 2.69672 R35 2.07589 -0.00004 -0.00018 0.00014 -0.00004 2.07585 R36 2.91688 -0.00012 -0.00024 -0.00071 -0.00091 2.91597 R37 2.72793 -0.00018 -0.00144 -0.00124 -0.00265 2.72527 R38 2.06822 -0.00007 0.00093 0.00009 0.00102 2.06924 R39 2.91491 0.00019 0.00208 0.00120 0.00325 2.91816 R40 2.68616 0.00015 -0.00024 0.00049 0.00025 2.68642 R41 2.07650 -0.00016 0.00007 -0.00037 -0.00030 2.07619 R42 2.90436 0.00001 0.00174 0.00044 0.00219 2.90654 R43 2.64843 -0.00054 -0.00003 -0.00193 -0.00196 2.64647 R44 2.07140 0.00018 0.00029 0.00063 0.00092 2.07232 R45 2.92345 0.00012 -0.00077 -0.00013 -0.00083 2.92262 R46 2.67405 -0.00138 -0.00229 -0.00443 -0.00672 2.66734 R47 2.07600 0.00014 0.00051 0.00058 0.00109 2.07709 R48 2.92406 -0.00029 -0.00089 -0.00024 -0.00118 2.92288 R49 2.69036 0.00089 0.00038 0.00120 0.00158 2.69193 R50 2.06945 0.00002 0.00006 0.00003 0.00009 2.06953 R51 2.74343 0.00054 0.00065 0.00251 0.00316 2.74660 R52 2.70002 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-0.00077 -0.00035 -0.00946 D80 3.12643 -0.00003 0.00064 -0.00018 0.00046 3.12689 D81 0.00372 0.00005 -0.00008 0.00280 0.00271 0.00643 D82 -3.09951 -0.00007 -0.00752 -0.00284 -0.01032 -3.10983 D83 -3.13286 0.00001 -0.00027 0.00231 0.00204 -3.13082 D84 0.04710 -0.00011 -0.00771 -0.00333 -0.01100 0.03611 D85 -2.77158 -0.00002 0.00085 0.01048 0.01132 -2.76026 D86 1.42335 0.00021 0.00387 0.01305 0.01692 1.44027 D87 -0.72037 -0.00003 0.00030 0.01085 0.01117 -0.70920 D88 -0.67619 -0.00005 -0.00024 0.01207 0.01179 -0.66440 D89 -2.76445 0.00018 0.00277 0.01463 0.01739 -2.74705 D90 1.37502 -0.00007 -0.00079 0.01243 0.01164 1.38667 D91 1.38343 -0.00005 0.00021 0.01145 0.01166 1.39509 D92 -0.70482 0.00017 0.00323 0.01402 0.01726 -0.68757 D93 -2.84854 -0.00007 -0.00034 0.01182 0.01151 -2.83703 D94 2.64581 0.00032 -0.00008 -0.00900 -0.00907 2.63674 D95 0.52119 0.00007 -0.00043 -0.01131 -0.01168 0.50951 D96 -1.51603 0.00013 -0.00034 -0.01235 -0.01268 -1.52871 D97 -2.72215 0.00003 0.00392 -0.00811 -0.00419 -2.72634 D98 1.39581 0.00010 0.00414 -0.00762 -0.00348 1.39233 D99 -0.71152 -0.00006 0.00266 -0.00904 -0.00639 -0.71791 D100 -0.62178 -0.00014 0.00414 -0.00544 -0.00129 -0.62306 D101 -2.78700 -0.00006 0.00436 -0.00496 -0.00058 -2.78758 D102 1.38886 -0.00023 0.00288 -0.00637 -0.00349 1.38537 D103 1.42748 0.00013 0.00649 -0.00295 0.00354 1.43101 D104 -0.73775 0.00020 0.00671 -0.00246 0.00424 -0.73350 D105 -2.84507 0.00004 0.00523 -0.00387 0.00134 -2.84374 D106 2.47609 0.00025 0.00864 0.01540 0.02402 2.50011 D107 0.35922 0.00004 0.00553 0.01286 0.01835 0.37757 D108 -1.69967 0.00003 0.00501 0.01279 0.01778 -1.68188 D109 0.57660 0.00001 0.00103 -0.00868 -0.00761 0.56899 D110 -1.41530 -0.00025 0.00046 -0.01527 -0.01480 -1.43011 D111 2.68623 -0.00021 -0.00344 -0.01202 -0.01541 2.67082 D112 2.62694 0.00015 0.00582 -0.01193 -0.00609 2.62085 D113 0.63504 -0.00012 0.00524 -0.01852 -0.01328 0.62176 D114 -1.54661 -0.00007 0.00134 -0.01527 -0.01389 -1.56050 D115 -1.46112 0.00005 0.00024 -0.01247 -0.01223 -1.47335 D116 2.83016 -0.00021 -0.00033 -0.01906 -0.01942 2.81074 D117 0.64851 -0.00017 -0.00423 -0.01580 -0.02003 0.62848 D118 -2.76636 0.00020 0.06407 -0.02684 0.03729 -2.72906 D119 1.56001 0.00020 0.06395 -0.02638 0.03751 1.59753 D120 -0.63435 0.00036 0.06923 -0.02398 0.04524 -0.58912 D121 0.64013 0.00002 -0.01110 -0.00368 -0.01480 0.62534 D122 -1.39265 -0.00030 -0.01388 -0.00801 -0.02190 -1.41455 D123 2.75958 -0.00018 -0.01212 -0.00791 -0.02005 2.73953 D124 2.80736 0.00005 -0.01201 -0.00354 -0.01556 2.79180 D125 0.77458 -0.00027 -0.01479 -0.00787 -0.02267 0.75191 D126 -1.35638 -0.00015 -0.01303 -0.00777 -0.02081 -1.37719 D127 -1.37504 -0.00009 -0.01034 -0.00602 -0.01636 -1.39140 D128 2.87537 -0.00041 -0.01312 -0.01036 -0.02346 2.85190 D129 0.74441 -0.00029 -0.01135 -0.01025 -0.02161 0.72280 D130 1.30693 -0.00034 0.00470 -0.01886 -0.01418 1.29275 D131 -0.72248 -0.00047 0.00364 -0.01879 -0.01512 -0.73760 D132 -2.84454 -0.00019 0.00429 -0.01573 -0.01144 -2.85598 D133 1.79901 0.00011 0.00063 0.00145 0.00208 1.80109 D134 -0.29335 0.00001 -0.00158 0.00185 0.00027 -0.29307 D135 -2.39765 0.00000 -0.00092 -0.00036 -0.00133 -2.39897 D136 -2.47358 0.00004 0.00487 0.00155 0.00645 -2.46713 D137 1.71725 -0.00005 0.00267 0.00195 0.00465 1.72190 D138 -0.38705 -0.00006 0.00332 -0.00026 0.00305 -0.38401 D139 -0.33192 0.00009 0.00543 0.00388 0.00929 -0.32263 D140 -2.42428 -0.00001 0.00322 0.00428 0.00749 -2.41679 D141 1.75460 -0.00001 0.00388 0.00207 0.00589 1.76049 D142 -0.58440 0.00006 0.00257 0.01738 0.02005 -0.56435 D143 -2.51976 0.00013 0.00172 0.01461 0.01623 -2.50353 D144 1.61845 0.00015 0.00364 0.01369 0.01733 1.63578 D145 1.64937 -0.00029 0.01495 0.00785 0.02279 1.67216 D146 -0.45500 0.00001 0.01473 0.01106 0.02579 -0.42920 D147 -2.52120 -0.00009 0.01470 0.00844 0.02316 -2.49804 D148 -2.68003 -0.00008 0.01762 0.01050 0.02811 -2.65192 D149 1.49879 0.00022 0.01740 0.01372 0.03111 1.52990 D150 -0.56742 0.00012 0.01737 0.01110 0.02848 -0.53894 D151 -0.47469 -0.00009 0.01578 0.01111 0.02690 -0.44779 D152 -2.57905 0.00021 0.01556 0.01433 0.02990 -2.54916 D153 1.63793 0.00011 0.01554 0.01170 0.02726 1.66519 D154 -2.89696 -0.00009 -0.00349 -0.00797 -0.01151 -2.90847 D155 1.46740 0.00003 -0.00719 -0.01016 -0.01730 1.45011 D156 -0.74885 -0.00007 -0.00523 -0.00910 -0.01433 -0.76318 D157 -1.34538 -0.00021 0.00594 -0.02655 -0.02070 -1.36609 D158 1.74891 -0.00006 0.01506 -0.01963 -0.00466 1.74425 D159 0.73174 -0.00019 0.00685 -0.02581 -0.01886 0.71288 D160 -2.45714 -0.00004 0.01597 -0.01890 -0.00282 -2.45997 D161 2.83061 -0.00026 0.00625 -0.02703 -0.02080 2.80981 D162 -0.35828 -0.00011 0.01536 -0.02011 -0.00476 -0.36304 D163 -0.13997 -0.00004 0.00136 0.00608 0.00739 -0.13258 D164 -2.30572 0.00017 0.00127 0.00775 0.00899 -2.29673 D165 1.93306 0.00019 0.00194 0.01002 0.01197 1.94503 D166 -2.08581 -0.00010 -0.00399 -0.00190 -0.00584 -2.09166 D167 1.23271 -0.00017 -0.00087 -0.00415 -0.00497 1.22773 D168 -0.02015 0.00012 -0.00241 -0.00131 -0.00378 -0.02393 D169 -2.98482 0.00005 0.00071 -0.00357 -0.00291 -2.98773 D170 2.06296 -0.00004 -0.00357 -0.00103 -0.00460 2.05837 D171 -0.90170 -0.00011 -0.00045 -0.00329 -0.00373 -0.90543 D172 0.06166 0.00001 -0.01255 -0.01489 -0.02745 0.03421 D173 -2.06077 -0.00016 -0.01243 -0.01486 -0.02729 -2.08806 D174 2.14572 -0.00009 -0.01201 -0.01455 -0.02658 2.11914 D175 -0.00718 0.00015 0.00136 0.00439 0.00575 -0.00142 D176 -3.12887 0.00015 0.00195 0.00484 0.00679 -3.12208 D177 -3.14036 0.00009 -0.00081 0.00167 0.00087 -3.13950 D178 0.02113 0.00009 -0.00022 0.00212 0.00190 0.02303 D179 2.99991 -0.00000 0.00787 -0.00587 0.00189 3.00180 D180 0.27089 0.00018 -0.00845 0.01828 0.00994 0.28083 D181 -0.16098 -0.00001 0.00729 -0.00631 0.00087 -0.16010 D182 -2.88999 0.00018 -0.00903 0.01784 0.00892 -2.88107 D183 -3.12270 -0.00026 0.00225 -0.00423 -0.00198 -3.12468 D184 0.89951 0.00013 0.00267 -0.00282 -0.00015 0.89937 D185 -0.92527 -0.00014 0.00300 -0.00598 -0.00299 -0.92826 D186 0.01823 0.00005 0.01801 -0.00555 0.01246 0.03069 D187 -2.25376 0.00014 0.01552 -0.00686 0.00866 -2.24510 D188 2.14967 0.00005 0.02360 -0.00504 0.01856 2.16823 D189 -3.11430 -0.00010 -0.01108 0.00130 -0.00978 -3.12408 D190 0.94559 -0.00012 -0.01164 0.00261 -0.00904 0.93655 D191 -1.24823 -0.00075 -0.01280 -0.00236 -0.01516 -1.26339 D192 2.51550 -0.00017 -0.02733 0.00589 -0.02145 2.49405 D193 0.26610 -0.00019 -0.02997 0.00494 -0.02504 0.24106 D194 -1.97125 -0.00105 -0.02898 0.00143 -0.02754 -1.99878 D195 -2.21809 -0.00088 0.01442 -0.04161 -0.02719 -2.24528 D196 -0.01690 -0.00085 0.01512 -0.04408 -0.02898 -0.04588 D197 2.22034 -0.00076 0.01512 -0.04042 -0.02528 2.19506 D198 2.75775 0.00043 -0.00265 0.02224 0.01960 2.77735 D199 -1.36960 0.00029 -0.00081 0.02238 0.02156 -1.34804 D200 0.90960 0.00088 -0.00448 0.02574 0.02125 0.93085 Item Value Threshold Converged? Maximum Force 0.002003 0.002500 YES RMS Force 0.000354 0.001667 YES Maximum Displacement 0.281443 0.010000 NO RMS Displacement 0.067505 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H29N7O14P2)] Deg. of freedom 213 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -9.808705 1.691036 0.837215 2 6 0 -5.784194 1.631600 -0.816460 3 6 0 9.384242 -0.221899 -1.021097 4 6 0 8.180850 -1.136246 -0.949383 5 6 0 7.005525 -0.773191 -0.419373 6 6 0 7.885289 1.328814 0.255318 7 6 0 -2.607314 -1.290762 -0.001366 8 6 0 2.886166 -0.916007 -0.817439 9 6 0 -7.660686 2.564486 -0.475222 10 6 0 -8.802007 3.385588 -0.363428 11 6 0 -7.751430 1.309576 0.134668 12 6 0 -4.062027 -1.672391 0.148530 13 6 0 3.420628 0.229259 0.007416 14 6 0 -4.765368 -1.906414 -1.195799 15 6 0 3.870061 1.423781 -0.859865 16 6 0 -6.243770 -1.701975 -0.799357 17 6 0 4.878051 2.103863 0.082008 18 6 0 -6.154291 -0.634193 0.315879 19 6 0 5.535419 0.894752 0.787888 20 6 0 9.110680 1.058544 -0.248876 21 6 0 10.152775 2.085924 -0.003352 22 7 0 -8.870841 4.616240 -0.938485 23 7 0 11.398140 1.807028 -0.521079 24 7 0 -9.871522 2.924126 0.308418 25 7 0 -8.800822 0.813599 0.800633 26 7 0 -6.420802 2.749570 -1.064186 27 7 0 -6.526893 0.708319 -0.098011 28 7 0 6.797593 0.496864 0.136175 29 8 0 -4.502201 -3.222679 -1.663890 30 8 0 2.832807 2.252466 -1.305574 31 8 0 -6.741178 -2.891856 -0.225698 32 8 0 4.090977 2.876013 0.983965 33 8 0 -0.174420 -1.045116 2.991944 34 8 0 1.603408 -4.335456 0.239228 35 8 0 9.952666 3.119173 0.637196 36 8 0 0.190874 0.102264 0.701064 37 8 0 0.600037 -2.790504 -1.620908 38 8 0 -4.796093 -0.608249 0.752852 39 8 0 4.605675 -0.165690 0.728170 40 8 0 -2.005625 -1.228635 1.316232 41 8 0 2.453904 -1.988075 0.067556 42 8 0 0.111500 -2.508264 0.934640 43 15 0 -0.418153 -1.032960 1.415404 44 15 0 1.169123 -2.868655 -0.258808 45 1 0 -10.700055 1.368951 1.372317 46 1 0 -4.759527 1.427667 -1.095309 47 1 0 10.270433 -0.737749 -0.613590 48 1 0 9.640110 -0.006132 -2.076554 49 1 0 8.275550 -2.143383 -1.345770 50 1 0 6.152607 -1.435190 -0.358951 51 1 0 7.739621 2.256473 0.801337 52 1 0 -2.094871 -2.047504 -0.606546 53 1 0 -2.507063 -0.310856 -0.478442 54 1 0 3.660007 -1.328109 -1.472360 55 1 0 2.046681 -0.558974 -1.417716 56 1 0 -4.141389 -2.586531 0.752464 57 1 0 2.649390 0.549004 0.715916 58 1 0 -4.446856 -1.152525 -1.928798 59 1 0 4.398519 1.058711 -1.748705 60 1 0 -6.874420 -1.361542 -1.632732 61 1 0 5.606587 2.725657 -0.448994 62 1 0 -6.832743 -0.909217 1.128546 63 1 0 5.745376 1.130522 1.841051 64 1 0 -9.630241 5.216250 -0.647981 65 1 0 -8.011680 5.050739 -1.243775 66 1 0 12.079084 2.552089 -0.469289 67 1 0 11.537834 1.096247 -1.223307 68 1 0 -4.614100 -3.238637 -2.627232 69 1 0 2.548102 2.768114 -0.530179 70 1 0 -6.272917 -3.620549 -0.673641 71 1 0 4.667305 3.488965 1.464105 72 1 0 -0.571474 -1.809826 3.442916 73 1 0 1.443591 -4.976657 -0.473627 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1397108 0.0202391 0.0184652 726 basis functions, 1396 primitive gaussians, 726 cartesian basis functions 173 alpha electrons 173 beta electrons nuclear repulsion energy 5843.5889039717 Hartrees. NAtoms= 73 NActive= 73 NUniq= 73 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 1.94D+04 ExpMxC= 2.91D+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) = -2936.89664086 A.U. after 11 cycles Convg = 0.8852D-08 -V/T = 2.0078 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001387297 RMS 0.000204728 Step number 24 out of a maximum of 421 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.10D+00 RLast= 2.14D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00161 0.00260 0.00295 0.00371 0.00424 Eigenvalues --- 0.00578 0.00736 0.00955 0.00990 0.01243 Eigenvalues --- 0.01285 0.01390 0.01404 0.01649 0.01836 Eigenvalues --- 0.01874 0.01975 0.02037 0.02105 0.02188 Eigenvalues --- 0.02231 0.02264 0.02301 0.02341 0.02363 Eigenvalues --- 0.02384 0.02407 0.02508 0.02569 0.02607 Eigenvalues --- 0.02630 0.02723 0.02860 0.02889 0.03097 Eigenvalues --- 0.03186 0.03250 0.03292 0.03667 0.03784 Eigenvalues --- 0.03831 0.03968 0.04309 0.04319 0.04459 Eigenvalues --- 0.04645 0.04797 0.04993 0.05094 0.05103 Eigenvalues --- 0.05184 0.05318 0.05393 0.05438 0.05507 Eigenvalues --- 0.05530 0.05601 0.05668 0.05720 0.05769 Eigenvalues --- 0.05777 0.05874 0.05936 0.05967 0.06020 Eigenvalues --- 0.06200 0.06505 0.06923 0.07130 0.07215 Eigenvalues --- 0.07826 0.07900 0.08263 0.08364 0.09849 Eigenvalues --- 0.09933 0.10222 0.11103 0.11665 0.11740 Eigenvalues --- 0.12785 0.13236 0.13832 0.13906 0.14210 Eigenvalues --- 0.14452 0.14615 0.15487 0.15495 0.15741 Eigenvalues --- 0.15861 0.15963 0.15989 0.15997 0.16000 Eigenvalues --- 0.16000 0.16001 0.16001 0.16004 0.16013 Eigenvalues --- 0.16044 0.16100 0.16172 0.16371 0.16585 Eigenvalues --- 0.16792 0.17048 0.17560 0.17838 0.18888 Eigenvalues --- 0.19711 0.19902 0.20177 0.21528 0.21806 Eigenvalues --- 0.21939 0.21957 0.22201 0.22393 0.23333 Eigenvalues --- 0.23345 0.23527 0.23611 0.23811 0.24794 Eigenvalues --- 0.24911 0.24932 0.24986 0.24994 0.24999 Eigenvalues --- 0.25004 0.25040 0.25186 0.25310 0.25637 Eigenvalues --- 0.25730 0.26688 0.27559 0.27750 0.27897 Eigenvalues --- 0.28185 0.28472 0.28632 0.33787 0.33862 Eigenvalues --- 0.34017 0.34152 0.34164 0.34213 0.34220 Eigenvalues --- 0.34228 0.34243 0.34276 0.34336 0.34354 Eigenvalues --- 0.34507 0.34519 0.34745 0.37090 0.37657 Eigenvalues --- 0.38139 0.38338 0.39145 0.39759 0.39814 Eigenvalues --- 0.40452 0.40818 0.41280 0.41543 0.41737 Eigenvalues --- 0.43159 0.43208 0.44031 0.44521 0.48401 Eigenvalues --- 0.48461 0.49414 0.49542 0.49964 0.50440 Eigenvalues --- 0.50637 0.51066 0.51318 0.51437 0.51503 Eigenvalues --- 0.51878 0.52006 0.53136 0.53434 0.54981 Eigenvalues --- 0.55536 0.55851 0.56376 0.56616 0.57357 Eigenvalues --- 0.59092 0.61048 0.61164 0.61198 0.63554 Eigenvalues --- 0.65573 0.68065 0.72010 0.76901 0.79269 Eigenvalues --- 0.90086 0.94244 0.95241 0.95870 0.98783 Eigenvalues --- 0.99304 0.99459 1.007041000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.156 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 0.88838 1.07611 -1.06144 0.09695 Cosine: 0.655 > 0.500 Length: 0.932 GDIIS step was calculated using 4 of the last 24 vectors. Iteration 1 RMS(Cart)= 0.12376117 RMS(Int)= 0.00224998 Iteration 2 RMS(Cart)= 0.00572863 RMS(Int)= 0.00005378 Iteration 3 RMS(Cart)= 0.00001556 RMS(Int)= 0.00005367 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005367 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.53821 0.00004 -0.00014 -0.00009 -0.00023 2.53798 R2 2.52621 0.00005 -0.00013 0.00011 -0.00003 2.52618 R3 2.05675 -0.00025 0.00083 -0.00021 0.00062 2.05737 R4 2.47583 0.00026 -0.00047 0.00057 0.00010 2.47593 R5 2.61863 -0.00027 0.00039 -0.00057 -0.00018 2.61845 R6 2.04343 -0.00027 0.00078 -0.00039 0.00039 2.04382 R7 2.85926 -0.00012 0.00056 -0.00008 0.00048 2.85974 R8 2.87257 -0.00015 0.00056 -0.00002 0.00054 2.87311 R9 2.08513 -0.00001 -0.00023 -0.00028 -0.00051 2.08462 R10 2.09241 0.00001 -0.00009 0.00003 -0.00006 2.09235 R11 2.53118 0.00010 -0.00031 -0.00011 -0.00042 2.53076 R12 2.05313 -0.00034 0.00132 0.00020 0.00152 2.05465 R13 2.64893 -0.00013 0.00126 0.00085 0.00210 2.65103 R14 2.04349 -0.00037 0.00113 -0.00025 0.00088 2.04437 R15 2.55556 -0.00005 0.00000 -0.00003 -0.00003 2.55554 R16 2.59754 -0.00010 0.00025 -0.00065 -0.00040 2.59714 R17 2.05269 -0.00030 0.00116 0.00030 0.00146 2.05415 R18 2.85611 -0.00022 0.00091 -0.00001 0.00090 2.85701 R19 2.73975 -0.00048 0.00165 0.00009 0.00174 2.74149 R20 2.07138 0.00005 -0.00024 -0.00007 -0.00031 2.07108 R21 2.06825 0.00002 0.00003 -0.00003 0.00001 2.06826 R22 2.85197 0.00002 0.00010 0.00073 0.00083 2.85280 R23 2.75109 -0.00057 0.00056 -0.00052 0.00005 2.75114 R24 2.06800 0.00006 0.00002 -0.00041 -0.00040 2.06761 R25 2.06365 -0.00004 0.00020 0.00018 0.00038 2.06403 R26 2.66533 -0.00001 0.00010 -0.00009 0.00001 2.66534 R27 2.64224 0.00004 -0.00034 0.00019 -0.00015 2.64209 R28 2.61742 -0.00030 0.00082 0.00018 0.00100 2.61843 R29 2.57026 -0.00041 -0.00027 -0.00078 -0.00105 2.56921 R30 2.54109 0.00009 0.00010 0.00018 0.00028 2.54137 R31 2.52879 0.00005 -0.00011 0.00009 -0.00002 2.52878 R32 2.61517 -0.00028 0.00071 -0.00075 -0.00003 2.61513 R33 2.90101 -0.00032 0.00038 -0.00115 -0.00074 2.90027 R34 2.69672 0.00027 -0.00029 -0.00003 -0.00032 2.69640 R35 2.07585 0.00009 -0.00041 0.00023 -0.00018 2.07567 R36 2.91597 -0.00012 0.00047 -0.00097 -0.00045 2.91552 R37 2.72527 -0.00041 -0.00090 -0.00120 -0.00207 2.72321 R38 2.06924 0.00010 0.00060 -0.00002 0.00059 2.06983 R39 2.91816 0.00017 0.00142 0.00125 0.00271 2.92088 R40 2.68642 0.00029 -0.00070 0.00090 0.00020 2.68662 R41 2.07619 -0.00022 0.00057 -0.00080 -0.00023 2.07596 R42 2.90654 0.00002 0.00112 0.00031 0.00145 2.90799 R43 2.64647 0.00047 -0.00060 -0.00021 -0.00081 2.64566 R44 2.07232 -0.00014 0.00034 0.00018 0.00053 2.07284 R45 2.92262 0.00021 -0.00294 0.00134 -0.00163 2.92099 R46 2.66734 0.00030 -0.00113 -0.00256 -0.00369 2.66365 R47 2.07709 -0.00010 0.00056 0.00012 0.00068 2.07776 R48 2.92288 0.00030 -0.00065 0.00016 -0.00055 2.92233 R49 2.69193 -0.00004 0.00005 0.00102 0.00106 2.69300 R50 2.06953 0.00001 0.00024 -0.00000 0.00023 2.06977 R51 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3.10787 D79 -0.00946 -0.00004 0.00064 -0.00202 -0.00138 -0.01084 D80 3.12689 0.00001 -0.00051 -0.00085 -0.00136 3.12553 D81 0.00643 0.00000 -0.00224 0.00139 -0.00085 0.00558 D82 -3.10983 0.00001 -0.00112 -0.00038 -0.00148 -3.11131 D83 -3.13082 -0.00004 -0.00129 0.00042 -0.00087 -3.13170 D84 0.03611 -0.00004 -0.00016 -0.00136 -0.00150 0.03460 D85 -2.76026 -0.00004 0.00467 0.00185 0.00651 -2.75374 D86 1.44027 -0.00014 0.00471 0.00178 0.00649 1.44676 D87 -0.70920 0.00004 0.00559 0.00352 0.00910 -0.70010 D88 -0.66440 -0.00011 0.00353 0.00479 0.00832 -0.65608 D89 -2.74705 -0.00021 0.00356 0.00472 0.00829 -2.73876 D90 1.38667 -0.00003 0.00445 0.00647 0.01090 1.39757 D91 1.39509 0.00001 0.00466 0.00397 0.00861 1.40370 D92 -0.68757 -0.00009 0.00469 0.00391 0.00859 -0.67898 D93 -2.83703 0.00009 0.00558 0.00565 0.01120 -2.82583 D94 2.63674 0.00009 -0.02042 -0.00171 -0.02216 2.61459 D95 0.50951 0.00003 -0.01897 -0.00534 -0.02436 0.48515 D96 -1.52871 0.00011 -0.02085 -0.00447 -0.02532 -1.55404 D97 -2.72634 0.00018 0.00002 -0.00319 -0.00316 -2.72951 D98 1.39233 0.00023 -0.00108 -0.00177 -0.00285 1.38947 D99 -0.71791 0.00024 -0.00279 -0.00231 -0.00512 -0.72303 D100 -0.62306 -0.00016 0.00027 -0.00466 -0.00436 -0.62743 D101 -2.78758 -0.00012 -0.00083 -0.00324 -0.00405 -2.79163 D102 1.38537 -0.00011 -0.00254 -0.00378 -0.00632 1.37905 D103 1.43101 -0.00002 0.00168 -0.00127 0.00039 1.43141 D104 -0.73350 0.00002 0.00057 0.00014 0.00071 -0.73280 D105 -2.84374 0.00003 -0.00114 -0.00039 -0.00156 -2.84530 D106 2.50011 0.00005 0.01171 0.00621 0.01790 2.51801 D107 0.37757 0.00008 0.00883 0.00676 0.01552 0.39309 D108 -1.68188 0.00010 0.00884 0.00598 0.01478 -1.66710 D109 0.56899 0.00007 0.01244 -0.00311 0.00926 0.57825 D110 -1.43011 -0.00001 0.01378 -0.00866 0.00508 -1.42502 D111 2.67082 0.00001 0.00937 -0.00746 0.00188 2.67270 D112 2.62085 -0.00015 0.01283 -0.00955 0.00324 2.62409 D113 0.62176 -0.00024 0.01417 -0.01511 -0.00094 0.62082 D114 -1.56050 -0.00021 0.00976 -0.01390 -0.00414 -1.56464 D115 -1.47335 0.00005 0.01152 -0.00564 0.00584 -1.46751 D116 2.81074 -0.00004 0.01286 -0.01120 0.00167 2.81241 D117 0.62848 -0.00001 0.00846 -0.00999 -0.00153 0.62695 D118 -2.72906 0.00024 -0.02337 -0.04039 -0.06379 -2.79285 D119 1.59753 0.00010 -0.02230 -0.03892 -0.06118 1.53635 D120 -0.58912 -0.00004 -0.02253 -0.04221 -0.06476 -0.65388 D121 0.62534 0.00005 -0.00799 0.00051 -0.00751 0.61783 D122 -1.41455 0.00005 -0.01015 -0.00188 -0.01205 -1.42660 D123 2.73953 -0.00002 -0.00823 -0.00305 -0.01133 2.72820 D124 2.79180 0.00017 -0.00810 0.00046 -0.00765 2.78414 D125 0.75191 0.00017 -0.01027 -0.00193 -0.01219 0.73972 D126 -1.37719 0.00009 -0.00834 -0.00311 -0.01147 -1.38867 D127 -1.39140 -0.00001 -0.00490 -0.00328 -0.00818 -1.39957 D128 2.85190 -0.00001 -0.00706 -0.00568 -0.01272 2.83918 D129 0.72280 -0.00008 -0.00514 -0.00685 -0.01200 0.71080 D130 1.29275 -0.00012 0.01045 -0.02461 -0.01420 1.27855 D131 -0.73760 -0.00002 0.00906 -0.02345 -0.01436 -0.75196 D132 -2.85598 0.00001 0.00896 -0.02089 -0.01194 -2.86792 D133 1.80109 -0.00005 -0.02126 -0.00315 -0.02438 1.77671 D134 -0.29307 0.00005 -0.02398 -0.00004 -0.02400 -0.31707 D135 -2.39897 0.00006 -0.02350 -0.00235 -0.02579 -2.42477 D136 -2.46713 -0.00014 -0.01874 -0.00334 -0.02209 -2.48922 D137 1.72190 -0.00004 -0.02147 -0.00023 -0.02171 1.70018 D138 -0.38401 -0.00004 -0.02099 -0.00253 -0.02351 -0.40751 D139 -0.32263 -0.00014 -0.01760 -0.00283 -0.02043 -0.34306 D140 -2.41679 -0.00004 -0.02032 0.00028 -0.02005 -2.43684 D141 1.76049 -0.00003 -0.01984 -0.00202 -0.02185 1.73865 D142 -0.56435 -0.00013 0.01611 0.01858 0.03463 -0.52972 D143 -2.50353 0.00003 0.01755 0.01738 0.03500 -2.46853 D144 1.63578 -0.00000 0.01815 0.01888 0.03702 1.67281 D145 1.67216 -0.00013 0.01389 0.00171 0.01559 1.68776 D146 -0.42920 -0.00012 0.01348 0.00310 0.01658 -0.41263 D147 -2.49804 0.00003 0.01319 0.00286 0.01608 -2.48197 D148 -2.65192 -0.00018 0.01532 0.00306 0.01837 -2.63355 D149 1.52990 -0.00016 0.01491 0.00445 0.01935 1.54925 D150 -0.53894 -0.00002 0.01462 0.00422 0.01885 -0.52008 D151 -0.44779 -0.00007 0.01404 0.00407 0.01813 -0.42966 D152 -2.54916 -0.00006 0.01364 0.00546 0.01911 -2.53005 D153 1.66519 0.00009 0.01334 0.00523 0.01861 1.68380 D154 -2.90847 -0.00005 -0.01018 -0.00492 -0.01518 -2.92365 D155 1.45011 0.00005 -0.01287 -0.00536 -0.01814 1.43197 D156 -0.76318 -0.00001 -0.01177 -0.00465 -0.01642 -0.77960 D157 -1.36609 -0.00011 -0.00420 -0.03991 -0.04404 -1.41013 D158 1.74425 -0.00011 -0.00565 -0.03772 -0.04330 1.70096 D159 0.71288 -0.00020 -0.00337 -0.04182 -0.04527 0.66761 D160 -2.45997 -0.00020 -0.00483 -0.03962 -0.04452 -2.50449 D161 2.80981 -0.00012 -0.00328 -0.04154 -0.04482 2.76499 D162 -0.36304 -0.00012 -0.00474 -0.03934 -0.04408 -0.40712 D163 -0.13258 0.00000 0.02715 0.00372 0.03097 -0.10162 D164 -2.29673 0.00020 0.02716 0.00822 0.03542 -2.26131 D165 1.94503 -0.00001 0.02753 0.00749 0.03503 1.98006 D166 -2.09166 0.00006 0.00331 0.00450 0.00789 -2.08376 D167 1.22773 0.00001 0.01093 -0.00434 0.00667 1.23440 D168 -0.02393 0.00010 0.00489 0.00518 0.00998 -0.01394 D169 -2.98773 0.00004 0.01252 -0.00367 0.00876 -2.97897 D170 2.05837 0.00002 0.00364 0.00499 0.00864 2.06700 D171 -0.90543 -0.00004 0.01126 -0.00386 0.00741 -0.89802 D172 0.03421 0.00006 -0.01400 -0.00600 -0.02001 0.01420 D173 -2.08806 -0.00011 -0.01426 -0.00719 -0.02146 -2.10952 D174 2.11914 -0.00012 -0.01317 -0.00728 -0.02049 2.09865 D175 -0.00142 0.00009 -0.00604 0.00823 0.00220 0.00078 D176 -3.12208 0.00008 -0.00277 0.00949 0.00672 -3.11536 D177 -3.13950 0.00009 -0.00709 0.00567 -0.00142 -3.14091 D178 0.02303 0.00009 -0.00382 0.00693 0.00310 0.02613 D179 3.00180 -0.00012 -0.00300 -0.00980 -0.01273 2.98907 D180 0.28083 0.00017 0.01208 0.02481 0.03682 0.31765 D181 -0.16010 -0.00012 -0.00617 -0.01103 -0.01712 -0.17723 D182 -2.88107 0.00018 0.00891 0.02359 0.03242 -2.84865 D183 -3.12468 -0.00009 -0.00099 -0.00717 -0.00816 -3.13284 D184 0.89937 -0.00024 -0.00106 -0.00575 -0.00680 0.89256 D185 -0.92826 0.00010 -0.00248 -0.00813 -0.01061 -0.93887 D186 0.03069 0.00007 0.00187 -0.01583 -0.01396 0.01673 D187 -2.24510 0.00040 0.00001 -0.01444 -0.01442 -2.25952 D188 2.16823 -0.00025 0.00442 -0.01925 -0.01484 2.15339 D189 -3.12408 0.00002 0.00776 0.00524 0.01299 -3.11109 D190 0.93655 -0.00036 0.00840 0.00480 0.01320 0.94975 D191 -1.26339 0.00020 0.00691 0.00316 0.01007 -1.25332 D192 2.49405 -0.00019 0.00254 0.02106 0.02360 2.51765 D193 0.24106 -0.00009 0.00150 0.02193 0.02342 0.26449 D194 -1.99878 -0.00007 0.00229 0.01915 0.02143 -1.97735 D195 -2.24528 -0.00107 -0.01657 -0.06386 -0.08045 -2.32573 D196 -0.04588 -0.00076 -0.01808 -0.06454 -0.08262 -0.12850 D197 2.19506 -0.00139 -0.01606 -0.06467 -0.08071 2.11436 D198 2.77735 0.00051 0.02287 0.02749 0.05037 2.82772 D199 -1.34804 0.00037 0.02411 0.02695 0.05107 -1.29697 D200 0.93085 0.00023 0.02331 0.03110 0.05440 0.98525 Item Value Threshold Converged? Maximum Force 0.001387 0.002500 YES RMS Force 0.000205 0.001667 YES Maximum Displacement 0.517253 0.010000 NO RMS Displacement 0.127007 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H29N7O14P2)] Deg. of freedom 213 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -9.845525 1.662086 0.642156 2 6 0 -5.716741 1.659504 -0.729924 3 6 0 9.337585 -0.161577 -1.266303 4 6 0 8.127104 -1.068937 -1.227171 5 6 0 6.980727 -0.749873 -0.612735 6 6 0 7.914870 1.271869 0.218543 7 6 0 -2.601555 -1.260941 0.046663 8 6 0 2.824403 -0.846760 -0.778165 9 6 0 -7.617064 2.576923 -0.494838 10 6 0 -8.767524 3.391122 -0.441393 11 6 0 -7.743389 1.305887 0.073748 12 6 0 -4.053553 -1.666135 0.161811 13 6 0 3.425909 0.218639 0.106205 14 6 0 -4.734042 -1.865944 -1.199248 15 6 0 3.831274 1.484544 -0.677047 16 6 0 -6.221156 -1.683546 -0.819384 17 6 0 4.904039 2.073538 0.255853 18 6 0 -6.153382 -0.638217 0.317256 19 6 0 5.586518 0.804068 0.816317 20 6 0 9.112932 1.042170 -0.365142 21 6 0 10.178644 2.033318 -0.068733 22 7 0 -8.802018 4.636169 -0.986451 23 7 0 11.397757 1.792598 -0.668505 24 7 0 -9.878819 2.908040 0.141911 25 7 0 -8.833814 0.788373 0.651547 26 7 0 -6.339671 2.782228 -0.990858 27 7 0 -6.502470 0.715300 -0.088783 28 7 0 6.813433 0.463042 0.072012 29 8 0 -4.448996 -3.167800 -1.694363 30 8 0 2.776328 2.354074 -0.978832 31 8 0 -6.717723 -2.888496 -0.282421 32 8 0 4.184412 2.778825 1.263592 33 8 0 -0.218340 -1.151120 3.091681 34 8 0 1.546448 -4.319775 0.124591 35 8 0 10.022067 2.998656 0.679493 36 8 0 0.193412 0.100244 0.861931 37 8 0 0.483855 -2.666599 -1.607782 38 8 0 -4.809667 -0.633555 0.792716 39 8 0 4.650679 -0.247224 0.705838 40 8 0 -2.019324 -1.246081 1.375352 41 8 0 2.420223 -1.979171 0.042660 42 8 0 0.105542 -2.519624 0.978535 43 15 0 -0.432915 -1.064509 1.512367 44 15 0 1.109116 -2.824417 -0.277039 45 1 0 -10.771640 1.321379 1.102070 46 1 0 -4.673836 1.466435 -0.941602 47 1 0 10.234676 -0.719950 -0.949523 48 1 0 9.548807 0.150690 -2.307368 49 1 0 8.192265 -2.034846 -1.722080 50 1 0 6.122272 -1.407250 -0.576976 51 1 0 7.804737 2.144339 0.857493 52 1 0 -2.070031 -1.983557 -0.582982 53 1 0 -2.508097 -0.260121 -0.386347 54 1 0 3.551389 -1.218082 -1.506678 55 1 0 1.959916 -0.427617 -1.297748 56 1 0 -4.127467 -2.600735 0.734119 57 1 0 2.703709 0.477487 0.887950 58 1 0 -4.409711 -1.091545 -1.907718 59 1 0 4.300977 1.200216 -1.626642 60 1 0 -6.842358 -1.325175 -1.652805 61 1 0 5.609560 2.728661 -0.266334 62 1 0 -6.857606 -0.917676 1.106089 63 1 0 5.847307 0.944009 1.875457 64 1 0 -9.581613 5.228118 -0.734992 65 1 0 -7.926284 5.077639 -1.229032 66 1 0 12.083403 2.531273 -0.583511 67 1 0 11.483328 1.173356 -1.461311 68 1 0 -4.600364 -3.175514 -2.652774 69 1 0 2.540173 2.787369 -0.139173 70 1 0 -6.214506 -3.602114 -0.717391 71 1 0 4.800187 3.333075 1.765724 72 1 0 -0.632633 -1.930851 3.501717 73 1 0 1.337877 -4.924605 -0.608416 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1399788 0.0202486 0.0185302 726 basis functions, 1396 primitive gaussians, 726 cartesian basis functions 173 alpha electrons 173 beta electrons nuclear repulsion energy 5846.9563944549 Hartrees. NAtoms= 73 NActive= 73 NUniq= 73 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 1.94D+04 ExpMxC= 2.91D+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) = -2936.89680705 A.U. after 12 cycles Convg = 0.6281D-08 -V/T = 2.0078 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002162696 RMS 0.000331635 Step number 25 out of a maximum of 421 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 6.63D-01 RLast= 2.93D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00174 0.00260 0.00332 0.00362 0.00425 Eigenvalues --- 0.00577 0.00748 0.00863 0.00961 0.01252 Eigenvalues --- 0.01285 0.01394 0.01404 0.01617 0.01836 Eigenvalues --- 0.01874 0.01967 0.02005 0.02104 0.02188 Eigenvalues --- 0.02231 0.02261 0.02299 0.02342 0.02362 Eigenvalues --- 0.02385 0.02408 0.02509 0.02569 0.02610 Eigenvalues --- 0.02635 0.02723 0.02863 0.02890 0.03092 Eigenvalues --- 0.03187 0.03251 0.03296 0.03674 0.03818 Eigenvalues --- 0.03829 0.04032 0.04311 0.04324 0.04458 Eigenvalues --- 0.04635 0.04846 0.04996 0.05097 0.05120 Eigenvalues --- 0.05236 0.05333 0.05398 0.05452 0.05507 Eigenvalues --- 0.05544 0.05597 0.05667 0.05713 0.05764 Eigenvalues --- 0.05768 0.05896 0.05960 0.05981 0.06014 Eigenvalues --- 0.06189 0.06529 0.06942 0.07126 0.07183 Eigenvalues --- 0.07828 0.07895 0.08281 0.08352 0.09870 Eigenvalues --- 0.09928 0.10160 0.11099 0.11658 0.11736 Eigenvalues --- 0.12778 0.13270 0.13830 0.13914 0.14202 Eigenvalues --- 0.14433 0.14679 0.15512 0.15635 0.15750 Eigenvalues --- 0.15918 0.15966 0.15989 0.15999 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16006 0.16012 Eigenvalues --- 0.16046 0.16161 0.16289 0.16372 0.16589 Eigenvalues --- 0.16852 0.17044 0.17574 0.17925 0.18862 Eigenvalues --- 0.19826 0.20030 0.20237 0.21548 0.21800 Eigenvalues --- 0.21913 0.21968 0.22220 0.22476 0.23323 Eigenvalues --- 0.23344 0.23516 0.23611 0.23816 0.24828 Eigenvalues --- 0.24937 0.24964 0.24988 0.24994 0.24998 Eigenvalues --- 0.25007 0.25043 0.25258 0.25324 0.25624 Eigenvalues --- 0.25732 0.26997 0.27711 0.27759 0.28122 Eigenvalues --- 0.28412 0.28597 0.28746 0.33777 0.33862 Eigenvalues --- 0.34016 0.34153 0.34165 0.34214 0.34221 Eigenvalues --- 0.34230 0.34271 0.34281 0.34335 0.34371 Eigenvalues --- 0.34513 0.34534 0.34754 0.37102 0.37603 Eigenvalues --- 0.38037 0.38401 0.39175 0.39806 0.39851 Eigenvalues --- 0.40447 0.40882 0.41377 0.41648 0.41824 Eigenvalues --- 0.43206 0.43662 0.44032 0.44538 0.48401 Eigenvalues --- 0.48509 0.49449 0.49551 0.50380 0.50504 Eigenvalues --- 0.50865 0.51138 0.51410 0.51445 0.51720 Eigenvalues --- 0.51885 0.52078 0.53140 0.53438 0.55076 Eigenvalues --- 0.55545 0.55871 0.56604 0.57293 0.57356 Eigenvalues --- 0.59379 0.61051 0.61172 0.61203 0.63891 Eigenvalues --- 0.65522 0.70264 0.72556 0.76918 0.80956 Eigenvalues --- 0.90137 0.94738 0.95284 0.96288 0.98868 Eigenvalues --- 0.99351 0.99465 1.016331000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.345 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.04928 -0.01729 0.05410 -0.18637 0.10029 Cosine: 0.692 > 0.500 Length: 1.281 GDIIS step was calculated using 5 of the last 25 vectors. Iteration 1 RMS(Cart)= 0.04062765 RMS(Int)= 0.00033105 Iteration 2 RMS(Cart)= 0.00078990 RMS(Int)= 0.00002369 Iteration 3 RMS(Cart)= 0.00000031 RMS(Int)= 0.00002369 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.53798 0.00010 -0.00007 0.00001 -0.00006 2.53792 R2 2.52618 0.00016 -0.00001 0.00002 0.00001 2.52619 R3 2.05737 -0.00044 0.00015 0.00000 0.00015 2.05751 R4 2.47593 0.00039 -0.00006 0.00034 0.00028 2.47621 R5 2.61845 -0.00032 -0.00000 -0.00018 -0.00018 2.61827 R6 2.04382 -0.00050 0.00014 -0.00024 -0.00010 2.04372 R7 2.85974 -0.00035 0.00013 -0.00010 0.00002 2.85976 R8 2.87311 -0.00043 0.00010 -0.00024 -0.00014 2.87297 R9 2.08462 0.00006 -0.00002 -0.00002 -0.00004 2.08458 R10 2.09235 0.00007 -0.00006 0.00022 0.00016 2.09250 R11 2.53076 0.00019 -0.00008 -0.00000 -0.00009 2.53068 R12 2.05465 -0.00086 0.00034 -0.00005 0.00029 2.05494 R13 2.65103 -0.00053 0.00045 0.00044 0.00089 2.65192 R14 2.04437 -0.00080 0.00019 -0.00007 0.00012 2.04449 R15 2.55554 -0.00002 -0.00005 0.00005 -0.00001 2.55553 R16 2.59714 -0.00007 -0.00001 -0.00009 -0.00010 2.59704 R17 2.05415 -0.00077 0.00032 -0.00001 0.00031 2.05446 R18 2.85701 -0.00025 0.00018 0.00012 0.00029 2.85731 R19 2.74149 -0.00081 0.00016 -0.00007 0.00009 2.74158 R20 2.07108 0.00005 -0.00000 0.00007 0.00007 2.07115 R21 2.06826 0.00001 -0.00003 0.00003 0.00000 2.06826 R22 2.85280 -0.00032 0.00025 -0.00066 -0.00041 2.85239 R23 2.75114 -0.00079 -0.00035 -0.00070 -0.00105 2.75009 R24 2.06761 0.00013 -0.00006 0.00031 0.00025 2.06786 R25 2.06403 -0.00020 0.00021 -0.00026 -0.00005 2.06398 R26 2.66534 -0.00002 0.00002 0.00001 0.00002 2.66536 R27 2.64209 0.00005 -0.00007 -0.00002 -0.00010 2.64199 R28 2.61843 -0.00072 0.00029 -0.00028 0.00001 2.61844 R29 2.56921 -0.00023 -0.00033 -0.00043 -0.00076 2.56844 R30 2.54137 0.00013 0.00007 0.00016 0.00023 2.54160 R31 2.52878 0.00032 -0.00007 0.00023 0.00016 2.52894 R32 2.61513 -0.00040 0.00007 -0.00021 -0.00014 2.61499 R33 2.90027 -0.00008 0.00014 -0.00054 -0.00042 2.89985 R34 2.69640 0.00067 -0.00020 0.00058 0.00036 2.69676 R35 2.07567 0.00009 -0.00001 0.00006 0.00004 2.07571 R36 2.91552 -0.00012 -0.00016 -0.00045 -0.00059 2.91493 R37 2.72321 -0.00025 -0.00045 -0.00095 -0.00139 2.72182 R38 2.06983 0.00010 0.00024 0.00026 0.00050 2.07033 R39 2.92088 -0.00044 0.00060 0.00031 0.00091 2.92179 R40 2.68662 0.00012 0.00003 0.00024 0.00027 2.68689 R41 2.07596 -0.00014 -0.00006 -0.00017 -0.00024 2.07572 R42 2.90799 0.00001 0.00046 0.00002 0.00048 2.90847 R43 2.64566 0.00075 -0.00002 0.00044 0.00042 2.64609 R44 2.07284 -0.00031 0.00008 -0.00025 -0.00017 2.07268 R45 2.92099 0.00043 0.00003 -0.00007 -0.00002 2.92097 R46 2.66365 0.00130 -0.00081 0.00001 -0.00080 2.66285 R47 2.07776 -0.00028 0.00013 -0.00005 0.00008 2.07784 R48 2.92233 0.00058 -0.00022 0.00139 0.00115 2.92349 R49 2.69300 -0.00070 0.00018 -0.00054 -0.00035 2.69264 R50 2.06977 -0.00007 0.00000 0.00004 0.00005 2.06981 R51 2.75066 -0.00014 0.00023 0.00144 0.00167 2.75233 R52 2.69354 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-0.01084 0.00002 -0.00003 0.00038 0.00035 -0.01050 D80 3.12553 0.00007 0.00018 0.00083 0.00101 3.12654 D81 0.00558 0.00003 0.00024 0.00035 0.00059 0.00617 D82 -3.11131 0.00001 -0.00220 -0.00118 -0.00337 -3.11467 D83 -3.13170 -0.00002 0.00007 -0.00002 0.00004 -3.13165 D84 0.03460 -0.00004 -0.00237 -0.00155 -0.00392 0.03069 D85 -2.75374 -0.00018 0.00025 -0.00147 -0.00123 -2.75497 D86 1.44676 -0.00014 0.00117 -0.00086 0.00031 1.44707 D87 -0.70010 -0.00008 0.00012 -0.00019 -0.00007 -0.70017 D88 -0.65608 -0.00007 0.00017 -0.00035 -0.00019 -0.65626 D89 -2.73876 -0.00003 0.00110 0.00026 0.00135 -2.73741 D90 1.39757 0.00004 0.00004 0.00092 0.00097 1.39854 D91 1.40370 -0.00012 0.00018 -0.00086 -0.00067 1.40303 D92 -0.67898 -0.00008 0.00111 -0.00025 0.00087 -0.67811 D93 -2.82583 -0.00001 0.00005 0.00042 0.00048 -2.82535 D94 2.61459 0.00008 0.00101 -0.00356 -0.00254 2.61205 D95 0.48515 -0.00003 0.00059 -0.00437 -0.00376 0.48140 D96 -1.55404 0.00008 0.00076 -0.00371 -0.00295 -1.55698 D97 -2.72951 -0.00007 0.00083 -0.00514 -0.00431 -2.73381 D98 1.38947 -0.00010 0.00104 -0.00667 -0.00562 1.38385 D99 -0.72303 0.00012 0.00066 -0.00644 -0.00578 -0.72880 D100 -0.62743 -0.00004 0.00086 -0.00608 -0.00522 -0.63264 D101 -2.79163 -0.00006 0.00107 -0.00761 -0.00653 -2.79817 D102 1.37905 0.00016 0.00069 -0.00738 -0.00669 1.37237 D103 1.43141 -0.00021 0.00167 -0.00662 -0.00495 1.42646 D104 -0.73280 -0.00024 0.00189 -0.00815 -0.00627 -0.73907 D105 -2.84530 -0.00002 0.00150 -0.00792 -0.00642 -2.85172 D106 2.51801 -0.00032 0.00239 0.00826 0.01064 2.52865 D107 0.39309 0.00008 0.00164 0.00868 0.01030 0.40339 D108 -1.66710 0.00003 0.00145 0.00922 0.01066 -1.65644 D109 0.57825 -0.00006 -0.00081 0.00413 0.00333 0.58158 D110 -1.42502 -0.00008 -0.00146 0.00362 0.00216 -1.42286 D111 2.67270 0.00009 -0.00220 0.00306 0.00088 2.67358 D112 2.62409 -0.00013 0.00018 0.00183 0.00202 2.62611 D113 0.62082 -0.00016 -0.00047 0.00132 0.00085 0.62167 D114 -1.56464 0.00002 -0.00121 0.00076 -0.00044 -1.56507 D115 -1.46751 -0.00003 -0.00118 0.00312 0.00194 -1.46557 D116 2.81241 -0.00006 -0.00183 0.00261 0.00077 2.81317 D117 0.62695 0.00012 -0.00257 0.00205 -0.00052 0.62643 D118 -2.79285 0.00045 0.01771 -0.00697 0.01076 -2.78209 D119 1.53635 0.00022 0.01768 -0.00582 0.01184 1.54818 D120 -0.65388 0.00019 0.01912 -0.00748 0.01164 -0.64223 D121 0.61783 -0.00000 -0.00279 0.00135 -0.00145 0.61638 D122 -1.42660 0.00027 -0.00366 0.00176 -0.00191 -1.42851 D123 2.72820 0.00009 -0.00333 0.00174 -0.00160 2.72661 D124 2.78414 0.00019 -0.00305 0.00367 0.00062 2.78476 D125 0.73972 0.00046 -0.00392 0.00408 0.00016 0.73988 D126 -1.38867 0.00028 -0.00359 0.00407 0.00048 -1.38819 D127 -1.39957 -0.00003 -0.00299 0.00234 -0.00066 -1.40023 D128 2.83918 0.00024 -0.00387 0.00275 -0.00112 2.83807 D129 0.71080 0.00006 -0.00353 0.00273 -0.00080 0.71000 D130 1.27855 0.00002 -0.00087 -0.00196 -0.00284 1.27571 D131 -0.75196 0.00017 -0.00103 -0.00292 -0.00394 -0.75590 D132 -2.86792 0.00003 -0.00065 -0.00181 -0.00246 -2.87038 D133 1.77671 0.00004 0.00141 -0.00780 -0.00640 1.77031 D134 -0.31707 0.00018 0.00109 -0.00671 -0.00562 -0.32269 D135 -2.42477 0.00022 0.00110 -0.00733 -0.00624 -2.43101 D136 -2.48922 -0.00021 0.00248 -0.00850 -0.00601 -2.49523 D137 1.70018 -0.00007 0.00217 -0.00741 -0.00524 1.69495 D138 -0.40751 -0.00003 0.00217 -0.00802 -0.00586 -0.41337 D139 -0.34306 -0.00021 0.00264 -0.00762 -0.00499 -0.34805 D140 -2.43684 -0.00007 0.00233 -0.00653 -0.00421 -2.44106 D141 1.73865 -0.00002 0.00233 -0.00714 -0.00483 1.73381 D142 -0.52972 -0.00019 0.00098 0.00760 0.00862 -0.52110 D143 -2.46853 -0.00006 0.00053 0.00904 0.00953 -2.45900 D144 1.67281 -0.00017 0.00111 0.00851 0.00963 1.68243 D145 1.68776 0.00011 0.00373 0.00217 0.00589 1.69365 D146 -0.41263 -0.00005 0.00382 0.00360 0.00742 -0.40521 D147 -2.48197 0.00007 0.00377 0.00373 0.00750 -2.47446 D148 -2.63355 -0.00008 0.00453 0.00094 0.00547 -2.62808 D149 1.54925 -0.00024 0.00463 0.00237 0.00699 1.55625 D150 -0.52008 -0.00011 0.00458 0.00250 0.00708 -0.51301 D151 -0.42966 0.00003 0.00414 0.00232 0.00647 -0.42320 D152 -2.53005 -0.00013 0.00423 0.00376 0.00799 -2.52206 D153 1.68380 -0.00001 0.00418 0.00388 0.00807 1.69187 D154 -2.92365 0.00007 -0.00078 -0.00538 -0.00618 -2.92983 D155 1.43197 -0.00000 -0.00174 -0.00444 -0.00617 1.42580 D156 -0.77960 0.00005 -0.00119 -0.00584 -0.00703 -0.78663 D157 -1.41013 -0.00018 -0.00048 -0.02595 -0.02646 -1.43658 D158 1.70096 -0.00015 0.00252 -0.02407 -0.02158 1.67938 D159 0.66761 -0.00014 -0.00035 -0.02656 -0.02687 0.64075 D160 -2.50449 -0.00011 0.00265 -0.02468 -0.02198 -2.52647 D161 2.76499 -0.00015 -0.00054 -0.02598 -0.02652 2.73846 D162 -0.40712 -0.00013 0.00246 -0.02410 -0.02164 -0.42876 D163 -0.10162 -0.00011 -0.00102 0.00715 0.00611 -0.09551 D164 -2.26131 -0.00011 -0.00079 0.00890 0.00810 -2.25322 D165 1.98006 -0.00024 -0.00061 0.00778 0.00717 1.98723 D166 -2.08376 0.00003 -0.00119 0.00040 -0.00077 -2.08453 D167 1.23440 -0.00003 -0.00124 -0.00188 -0.00310 1.23130 D168 -0.01394 -0.00017 -0.00079 0.00003 -0.00078 -0.01472 D169 -2.97897 -0.00024 -0.00084 -0.00224 -0.00310 -2.98207 D170 2.06700 0.00002 -0.00105 0.00009 -0.00096 2.06605 D171 -0.89802 -0.00004 -0.00110 -0.00218 -0.00328 -0.90130 D172 0.01420 -0.00000 -0.00337 -0.00768 -0.01104 0.00315 D173 -2.10952 -0.00016 -0.00337 -0.00858 -0.01196 -2.12148 D174 2.09865 -0.00022 -0.00332 -0.00889 -0.01222 2.08644 D175 0.00078 0.00011 0.00127 0.00343 0.00470 0.00548 D176 -3.11536 0.00004 0.00131 0.00435 0.00566 -3.10971 D177 -3.14091 0.00014 0.00053 0.00294 0.00346 -3.13745 D178 0.02613 0.00008 0.00056 0.00385 0.00442 0.03054 D179 2.98907 -0.00014 0.00190 -0.00654 -0.00468 2.98439 D180 0.31765 0.00009 -0.00166 0.01581 0.01419 0.33184 D181 -0.17723 -0.00007 0.00186 -0.00742 -0.00561 -0.18283 D182 -2.84865 0.00015 -0.00170 0.01493 0.01327 -2.83538 D183 -3.13284 0.00018 0.00029 -0.00290 -0.00261 -3.13545 D184 0.89256 -0.00019 0.00051 -0.00395 -0.00344 0.88913 D185 -0.93887 -0.00025 0.00052 -0.00592 -0.00541 -0.94428 D186 0.01673 -0.00002 0.00426 -0.00199 0.00227 0.01900 D187 -2.25952 0.00028 0.00369 -0.00188 0.00181 -2.25771 D188 2.15339 -0.00001 0.00557 -0.00193 0.00364 2.15703 D189 -3.11109 -0.00030 -0.00345 0.00085 -0.00259 -3.11368 D190 0.94975 -0.00067 -0.00365 -0.00038 -0.00403 0.94572 D191 -1.25332 -0.00032 -0.00407 -0.00096 -0.00503 -1.25835 D192 2.51765 -0.00055 -0.00700 -0.00032 -0.00732 2.51033 D193 0.26449 -0.00071 -0.00768 -0.00192 -0.00960 0.25488 D194 -1.97735 -0.00010 -0.00765 0.00008 -0.00756 -1.98491 D195 -2.32573 -0.00093 0.00131 -0.04195 -0.04064 -2.36637 D196 -0.12850 -0.00100 0.00153 -0.04352 -0.04199 -0.17049 D197 2.11436 -0.00099 0.00147 -0.04180 -0.04032 2.07403 D198 2.82772 0.00027 -0.00044 0.02410 0.02367 2.85139 D199 -1.29697 0.00047 -0.00000 0.02560 0.02560 -1.27136 D200 0.98525 -0.00041 -0.00076 0.02327 0.02251 1.00775 Item Value Threshold Converged? Maximum Force 0.002163 0.002500 YES RMS Force 0.000332 0.001667 YES Maximum Displacement 0.290985 0.010000 NO RMS Displacement 0.041042 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H29N7O14P2)] Deg. of freedom 213 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -9.881671 1.591110 0.564105 2 6 0 -5.709967 1.678661 -0.667319 3 6 0 9.335519 -0.187592 -1.288213 4 6 0 8.118450 -1.086066 -1.247894 5 6 0 6.976549 -0.761195 -0.628289 6 6 0 7.926926 1.253320 0.203074 7 6 0 -2.590103 -1.233361 0.052922 8 6 0 2.804591 -0.822540 -0.765582 9 6 0 -7.629115 2.565440 -0.470715 10 6 0 -8.791592 3.363358 -0.434128 11 6 0 -7.757238 1.277408 0.057671 12 6 0 -4.038911 -1.656306 0.143929 13 6 0 3.427772 0.234704 0.113182 14 6 0 -4.705311 -1.829369 -1.227476 15 6 0 3.836147 1.498639 -0.671070 16 6 0 -6.198071 -1.673574 -0.856053 17 6 0 4.921803 2.076920 0.254004 18 6 0 -6.149953 -0.652741 0.303602 19 6 0 5.597612 0.800201 0.807727 20 6 0 9.121371 1.016575 -0.385184 21 6 0 10.195099 2.000067 -0.090447 22 7 0 -8.823803 4.622739 -0.944270 23 7 0 11.409543 1.753322 -0.699243 24 7 0 -9.915375 2.849931 0.097304 25 7 0 -8.859291 0.730068 0.583817 26 7 0 -6.338658 2.800895 -0.917053 27 7 0 -6.504023 0.706974 -0.079963 28 7 0 6.819825 0.451762 0.059841 29 8 0 -4.402036 -3.116050 -1.751022 30 8 0 2.786555 2.377824 -0.964473 31 8 0 -6.684820 -2.895873 -0.351394 32 8 0 4.216042 2.787616 1.267470 33 8 0 -0.251334 -1.147406 3.134252 34 8 0 1.534700 -4.298609 0.131274 35 8 0 10.049445 2.962369 0.663482 36 8 0 0.196700 0.116438 0.916841 37 8 0 0.449622 -2.628050 -1.572348 38 8 0 -4.812190 -0.648410 0.794084 39 8 0 4.655056 -0.245186 0.694569 40 8 0 -2.025285 -1.230120 1.389238 41 8 0 2.408056 -1.955770 0.056858 42 8 0 0.108728 -2.503834 1.021463 43 15 0 -0.441064 -1.050753 1.551802 44 15 0 1.093226 -2.799576 -0.251838 45 1 0 -10.818163 1.225816 0.982441 46 1 0 -4.658217 1.504507 -0.849287 47 1 0 10.229392 -0.752610 -0.974210 48 1 0 9.546559 0.124219 -2.329540 49 1 0 8.174855 -2.050676 -1.746731 50 1 0 6.113680 -1.412838 -0.591907 51 1 0 7.825007 2.125814 0.843632 52 1 0 -2.042617 -1.940467 -0.580707 53 1 0 -2.502051 -0.225151 -0.363771 54 1 0 3.516298 -1.193379 -1.509465 55 1 0 1.933583 -0.394399 -1.266546 56 1 0 -4.107780 -2.605984 0.691558 57 1 0 2.718269 0.498853 0.905081 58 1 0 -4.383743 -1.034841 -1.914395 59 1 0 4.296509 1.212278 -1.624520 60 1 0 -6.816644 -1.302176 -1.685772 61 1 0 5.628779 2.726132 -0.273620 62 1 0 -6.860832 -0.953307 1.078552 63 1 0 5.860724 0.935108 1.867086 64 1 0 -9.619998 5.198403 -0.707696 65 1 0 -7.947179 5.079503 -1.152953 66 1 0 12.097903 2.490171 -0.617761 67 1 0 11.480764 1.145655 -1.502700 68 1 0 -4.535179 -3.099924 -2.712020 69 1 0 2.557641 2.810523 -0.122550 70 1 0 -6.164322 -3.593531 -0.792191 71 1 0 4.841028 3.331768 1.769331 72 1 0 -0.675466 -1.928024 3.532866 73 1 0 1.317871 -4.897837 -0.604106 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1412328 0.0202069 0.0185289 726 basis functions, 1396 primitive gaussians, 726 cartesian basis functions 173 alpha electrons 173 beta electrons nuclear repulsion energy 5847.7588206152 Hartrees. NAtoms= 73 NActive= 73 NUniq= 73 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 1.94D+04 ExpMxC= 2.91D+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) = -2936.89697088 A.U. after 11 cycles Convg = 0.6884D-08 -V/T = 2.0078 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002153677 RMS 0.000347838 Step number 26 out of a maximum of 421 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.59D+00 RLast= 1.31D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00138 0.00260 0.00272 0.00357 0.00439 Eigenvalues --- 0.00519 0.00651 0.00746 0.00960 0.01252 Eigenvalues --- 0.01286 0.01403 0.01511 0.01596 0.01836 Eigenvalues --- 0.01874 0.01906 0.01986 0.02103 0.02188 Eigenvalues --- 0.02231 0.02250 0.02294 0.02336 0.02358 Eigenvalues --- 0.02384 0.02418 0.02514 0.02574 0.02603 Eigenvalues --- 0.02631 0.02723 0.02878 0.02884 0.03094 Eigenvalues --- 0.03176 0.03241 0.03279 0.03676 0.03773 Eigenvalues --- 0.03832 0.04000 0.04291 0.04322 0.04401 Eigenvalues --- 0.04559 0.04834 0.05009 0.05094 0.05104 Eigenvalues --- 0.05227 0.05309 0.05403 0.05435 0.05506 Eigenvalues --- 0.05554 0.05628 0.05683 0.05727 0.05762 Eigenvalues --- 0.05821 0.05848 0.05915 0.05966 0.06006 Eigenvalues --- 0.06184 0.06495 0.06941 0.07130 0.07190 Eigenvalues --- 0.07828 0.07910 0.08269 0.08337 0.09904 Eigenvalues --- 0.09947 0.10160 0.11100 0.11657 0.11751 Eigenvalues --- 0.12758 0.13348 0.13800 0.13876 0.14202 Eigenvalues --- 0.14419 0.14696 0.15538 0.15633 0.15782 Eigenvalues --- 0.15931 0.15975 0.15989 0.15999 0.16000 Eigenvalues --- 0.16001 0.16001 0.16004 0.16008 0.16021 Eigenvalues --- 0.16041 0.16062 0.16207 0.16378 0.16590 Eigenvalues --- 0.17015 0.17066 0.17611 0.17894 0.18833 Eigenvalues --- 0.19729 0.20111 0.20155 0.21564 0.21778 Eigenvalues --- 0.21926 0.21976 0.22152 0.22373 0.23262 Eigenvalues --- 0.23347 0.23499 0.23615 0.23870 0.24832 Eigenvalues --- 0.24951 0.24974 0.24984 0.24995 0.25002 Eigenvalues --- 0.25020 0.25073 0.25299 0.25340 0.25449 Eigenvalues --- 0.25726 0.26266 0.27665 0.27753 0.28092 Eigenvalues --- 0.28212 0.28450 0.28747 0.33773 0.33858 Eigenvalues --- 0.34016 0.34154 0.34165 0.34214 0.34224 Eigenvalues --- 0.34237 0.34256 0.34283 0.34309 0.34347 Eigenvalues --- 0.34503 0.34518 0.34740 0.37046 0.37469 Eigenvalues --- 0.37953 0.38340 0.39160 0.39808 0.39967 Eigenvalues --- 0.40439 0.40898 0.41326 0.41679 0.41804 Eigenvalues --- 0.43172 0.43215 0.44025 0.44500 0.48400 Eigenvalues --- 0.48503 0.49411 0.49544 0.50396 0.50535 Eigenvalues --- 0.50779 0.51136 0.51417 0.51428 0.51631 Eigenvalues --- 0.51883 0.51989 0.53142 0.53433 0.55190 Eigenvalues --- 0.55524 0.55836 0.56447 0.56612 0.57483 Eigenvalues --- 0.59076 0.61055 0.61162 0.61198 0.63544 Eigenvalues --- 0.65401 0.71328 0.73110 0.76859 0.79594 Eigenvalues --- 0.89978 0.94272 0.95094 0.95597 0.98901 Eigenvalues --- 0.99308 0.99457 1.005191000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.228 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 4.38178 -2.78634 -0.90003 -0.41861 0.42930 DIIS coeff's: 0.56089 -0.20729 -0.12410 0.03223 0.03217 Cosine: 0.757 > 0.500 Length: 1.455 GDIIS step was calculated using 10 of the last 26 vectors. Iteration 1 RMS(Cart)= 0.19385146 RMS(Int)= 0.00850856 Iteration 2 RMS(Cart)= 0.03947623 RMS(Int)= 0.00024221 Iteration 3 RMS(Cart)= 0.00063146 RMS(Int)= 0.00010485 Iteration 4 RMS(Cart)= 0.00000023 RMS(Int)= 0.00010485 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.53792 0.00012 -0.00008 0.00019 0.00011 2.53803 R2 2.52619 0.00019 0.00018 0.00002 0.00021 2.52640 R3 2.05751 -0.00048 -0.00031 -0.00018 -0.00049 2.05702 R4 2.47621 0.00037 0.00147 0.00060 0.00206 2.47827 R5 2.61827 -0.00030 -0.00110 -0.00009 -0.00118 2.61709 R6 2.04372 -0.00050 -0.00115 -0.00026 -0.00141 2.04231 R7 2.85976 -0.00038 -0.00045 -0.00048 -0.00094 2.85882 R8 2.87297 -0.00043 -0.00096 -0.00036 -0.00132 2.87164 R9 2.08458 0.00003 -0.00002 -0.00024 -0.00026 2.08432 R10 2.09250 0.00006 0.00059 0.00042 0.00101 2.09351 R11 2.53068 0.00020 0.00003 0.00003 0.00006 2.53074 R12 2.05494 -0.00095 -0.00027 -0.00068 -0.00094 2.05399 R13 2.65192 -0.00078 0.00206 -0.00078 0.00129 2.65321 R14 2.04449 -0.00089 -0.00087 -0.00047 -0.00134 2.04316 R15 2.55553 -0.00001 -0.00007 0.00043 0.00036 2.55589 R16 2.59704 -0.00006 -0.00052 0.00001 -0.00050 2.59654 R17 2.05446 -0.00087 -0.00000 -0.00066 -0.00066 2.05380 R18 2.85731 -0.00036 0.00035 -0.00061 -0.00026 2.85705 R19 2.74158 -0.00073 -0.00114 0.00044 -0.00070 2.74088 R20 2.07115 -0.00000 0.00050 -0.00047 0.00003 2.07118 R21 2.06826 0.00003 -0.00004 0.00025 0.00022 2.06847 R22 2.85239 -0.00020 -0.00179 0.00063 -0.00116 2.85123 R23 2.75009 -0.00072 -0.00465 -0.00100 -0.00565 2.74444 R24 2.06786 0.00008 0.00080 0.00021 0.00101 2.06887 R25 2.06398 -0.00017 -0.00023 -0.00008 -0.00032 2.06366 R26 2.66536 0.00001 0.00001 0.00026 0.00027 2.66563 R27 2.64199 0.00003 -0.00005 -0.00030 -0.00035 2.64165 R28 2.61844 -0.00074 -0.00072 -0.00081 -0.00154 2.61689 R29 2.56844 -0.00022 -0.00271 -0.00065 -0.00336 2.56509 R30 2.54160 0.00012 0.00073 0.00013 0.00086 2.54246 R31 2.52894 0.00036 0.00070 0.00058 0.00127 2.53021 R32 2.61499 -0.00042 -0.00124 -0.00051 -0.00174 2.61325 R33 2.89985 -0.00001 -0.00216 0.00103 -0.00115 2.89870 R34 2.69676 0.00065 0.00205 0.00097 0.00305 2.69981 R35 2.07571 0.00006 0.00040 -0.00035 0.00004 2.07576 R36 2.91493 -0.00011 -0.00258 -0.00021 -0.00284 2.91209 R37 2.72182 -0.00008 -0.00445 0.00024 -0.00425 2.71756 R38 2.07033 0.00006 0.00172 -0.00012 0.00160 2.07192 R39 2.92179 -0.00061 0.00214 -0.00123 0.00087 2.92266 R40 2.68689 0.00012 0.00145 0.00007 0.00152 2.68841 R41 2.07572 -0.00013 -0.00129 0.00024 -0.00106 2.07467 R42 2.90847 -0.00003 0.00129 -0.00028 0.00103 2.90950 R43 2.64609 0.00054 0.00248 -0.00096 0.00151 2.64760 R44 2.07268 -0.00025 -0.00107 0.00028 -0.00079 2.07189 R45 2.92097 0.00038 0.00166 -0.00086 0.00080 2.92177 R46 2.66285 0.00135 -0.00143 0.00115 -0.00028 2.66257 R47 2.07784 -0.00034 -0.00030 -0.00063 -0.00092 2.07692 R48 2.92349 0.00045 0.00434 0.00035 0.00474 2.92823 R49 2.69264 -0.00067 -0.00148 -0.00080 -0.00228 2.69037 R50 2.06981 -0.00008 -0.00003 0.00012 0.00009 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-0.00102 0.00048 -0.00655 D78 3.10931 0.00000 0.00498 0.00029 0.00528 3.11459 D79 -0.01050 0.00001 0.00056 0.00060 0.00116 -0.00933 D80 3.12654 0.00005 0.00402 -0.00276 0.00126 3.12780 D81 0.00617 0.00002 0.00296 -0.00305 -0.00009 0.00608 D82 -3.11467 0.00003 -0.01126 -0.00062 -0.01190 -3.12658 D83 -3.13165 -0.00001 0.00009 -0.00027 -0.00017 -3.13182 D84 0.03069 -0.00000 -0.01412 0.00216 -0.01198 0.01871 D85 -2.75497 -0.00009 -0.01122 0.01063 -0.00057 -2.75554 D86 1.44707 -0.00011 -0.00723 0.01209 0.00485 1.45192 D87 -0.70017 -0.00008 -0.00760 0.00950 0.00191 -0.69826 D88 -0.65626 -0.00001 -0.00566 0.01012 0.00450 -0.65176 D89 -2.73741 -0.00002 -0.00167 0.01157 0.00992 -2.72749 D90 1.39854 0.00000 -0.00203 0.00898 0.00697 1.40551 D91 1.40303 -0.00007 -0.00852 0.00849 0.00001 1.40304 D92 -0.67811 -0.00008 -0.00453 0.00994 0.00543 -0.67268 D93 -2.82535 -0.00006 -0.00490 0.00735 0.00248 -2.82287 D94 2.61205 0.00003 0.00377 -0.00939 -0.00559 2.60646 D95 0.48140 -0.00007 -0.00230 -0.01007 -0.01232 0.46908 D96 -1.55698 0.00004 0.00265 -0.01065 -0.00798 -1.56496 D97 -2.73381 -0.00013 -0.01361 -0.00424 -0.01784 -2.75165 D98 1.38385 -0.00007 -0.01677 -0.00219 -0.01897 1.36488 D99 -0.72880 0.00014 -0.01529 -0.00317 -0.01846 -0.74726 D100 -0.63264 -0.00003 -0.01828 -0.00430 -0.02255 -0.65519 D101 -2.79817 0.00003 -0.02143 -0.00226 -0.02368 -2.82185 D102 1.37237 0.00024 -0.01995 -0.00323 -0.02318 1.34919 D103 1.42646 -0.00024 -0.01789 -0.00471 -0.02259 1.40387 D104 -0.73907 -0.00018 -0.02105 -0.00266 -0.02372 -0.76278 D105 -2.85172 0.00003 -0.01957 -0.00364 -0.02321 -2.87493 D106 2.52865 -0.00035 0.02833 0.01060 0.03897 2.56762 D107 0.40339 0.00007 0.02983 0.01208 0.04196 0.44535 D108 -1.65644 0.00003 0.03096 0.01257 0.04360 -1.61284 D109 0.58158 -0.00013 0.00901 -0.00677 0.00230 0.58388 D110 -1.42286 -0.00018 0.00551 -0.00993 -0.00441 -1.42727 D111 2.67358 0.00009 0.00231 -0.00495 -0.00265 2.67093 D112 2.62611 -0.00019 0.00365 -0.00768 -0.00399 2.62212 D113 0.62167 -0.00024 0.00015 -0.01084 -0.01069 0.61098 D114 -1.56507 0.00003 -0.00305 -0.00587 -0.00893 -1.57401 D115 -1.46557 -0.00004 0.00529 -0.00727 -0.00195 -1.46751 D116 2.81317 -0.00009 0.00179 -0.01043 -0.00865 2.80452 D117 0.62643 0.00018 -0.00142 -0.00546 -0.00689 0.61954 D118 -2.78209 0.00037 0.05613 -0.01076 0.04540 -2.73669 D119 1.54818 0.00015 0.05963 -0.01117 0.04842 1.59660 D120 -0.64223 0.00013 0.05729 -0.00931 0.04799 -0.59425 D121 0.61638 0.00007 0.00053 -0.00317 -0.00272 0.61365 D122 -1.42851 0.00037 0.00173 -0.00208 -0.00039 -1.42890 D123 2.72661 0.00016 0.00098 -0.00156 -0.00063 2.72598 D124 2.78476 0.00013 0.00765 -0.00517 0.00244 2.78720 D125 0.73988 0.00043 0.00886 -0.00408 0.00477 0.74465 D126 -1.38819 0.00022 0.00811 -0.00357 0.00454 -1.38365 D127 -1.40023 -0.00000 0.00149 -0.00253 -0.00107 -1.40130 D128 2.83807 0.00030 0.00270 -0.00144 0.00126 2.83933 D129 0.71000 0.00009 0.00194 -0.00092 0.00103 0.71103 D130 1.27571 0.00007 -0.02318 0.01838 -0.00479 1.27092 D131 -0.75590 0.00025 -0.02530 0.01903 -0.00628 -0.76218 D132 -2.87038 0.00005 -0.02179 0.01728 -0.00452 -2.87490 D133 1.77031 0.00003 -0.01492 -0.00431 -0.01927 1.75104 D134 -0.32269 0.00021 -0.01042 0.00082 -0.00966 -0.33235 D135 -2.43101 0.00025 -0.01245 -0.00089 -0.01341 -2.44442 D136 -2.49523 -0.00025 -0.01511 -0.00430 -0.01941 -2.51465 D137 1.69495 -0.00006 -0.01061 0.00082 -0.00980 1.68515 D138 -0.41337 -0.00002 -0.01264 -0.00089 -0.01355 -0.42692 D139 -0.34805 -0.00027 -0.01303 -0.00618 -0.01921 -0.36726 D140 -2.44106 -0.00009 -0.00853 -0.00105 -0.00960 -2.45065 D141 1.73381 -0.00005 -0.01057 -0.00277 -0.01335 1.72046 D142 -0.52110 -0.00025 0.01862 -0.01128 0.00736 -0.51373 D143 -2.45900 -0.00021 0.02200 -0.01352 0.00847 -2.45054 D144 1.68243 -0.00032 0.02283 -0.01392 0.00891 1.69134 D145 1.69365 0.00022 0.01234 0.01449 0.02683 1.72048 D146 -0.40521 -0.00007 0.01641 0.01142 0.02779 -0.37742 D147 -2.47446 0.00006 0.01751 0.01206 0.02956 -2.44490 D148 -2.62808 0.00007 0.00948 0.01480 0.02428 -2.60380 D149 1.55625 -0.00022 0.01355 0.01173 0.02524 1.58149 D150 -0.51301 -0.00009 0.01465 0.01237 0.02701 -0.48600 D151 -0.42320 0.00010 0.01274 0.01348 0.02622 -0.39698 D152 -2.52206 -0.00019 0.01681 0.01041 0.02718 -2.49488 D153 1.69187 -0.00006 0.01791 0.01105 0.02895 1.72082 D154 -2.92983 0.00007 -0.01633 -0.00694 -0.02324 -2.95307 D155 1.42580 -0.00004 -0.01434 -0.00781 -0.02216 1.40364 D156 -0.78663 0.00011 -0.01702 -0.00719 -0.02422 -0.81085 D157 -1.43658 -0.00014 -0.09217 -0.04804 -0.14028 -1.57686 D158 1.67938 -0.00014 -0.07458 -0.05103 -0.12568 1.55370 D159 0.64075 -0.00012 -0.09480 -0.05014 -0.14487 0.49588 D160 -2.52647 -0.00013 -0.07721 -0.05313 -0.13027 -2.65675 D161 2.73846 -0.00014 -0.09343 -0.04910 -0.14253 2.59593 D162 -0.42876 -0.00014 -0.07583 -0.05209 -0.12793 -0.55669 D163 -0.09551 -0.00014 0.00878 0.00566 0.01433 -0.08118 D164 -2.25322 -0.00010 0.01693 0.00992 0.02679 -2.22643 D165 1.98723 -0.00025 0.01243 0.00688 0.01927 2.00649 D166 -2.08453 0.00004 -0.00277 -0.00089 -0.00365 -2.08818 D167 1.23130 -0.00002 -0.01658 -0.00469 -0.02127 1.21003 D168 -0.01472 -0.00019 -0.00367 0.00027 -0.00338 -0.01811 D169 -2.98207 -0.00024 -0.01748 -0.00353 -0.02101 -3.00308 D170 2.06605 0.00007 -0.00307 0.00205 -0.00102 2.06503 D171 -0.90130 0.00002 -0.01688 -0.00175 -0.01864 -0.91994 D172 0.00315 0.00001 -0.02873 -0.01504 -0.04369 -0.04053 D173 -2.12148 -0.00005 -0.03206 -0.01710 -0.04914 -2.17062 D174 2.08644 -0.00015 -0.03385 -0.01761 -0.05144 2.03500 D175 0.00548 0.00006 0.02090 0.00235 0.02325 0.02873 D176 -3.10971 0.00001 0.02267 0.00629 0.02896 -3.08075 D177 -3.13745 0.00010 0.01695 0.00198 0.01893 -3.11852 D178 0.03054 0.00005 0.01872 0.00592 0.02464 0.05518 D179 2.98439 -0.00012 -0.01531 -0.00979 -0.02482 2.95957 D180 0.33184 0.00005 0.04373 0.02547 0.06892 0.40077 D181 -0.18283 -0.00007 -0.01704 -0.01359 -0.03036 -0.21319 D182 -2.83538 0.00010 0.04199 0.02166 0.06338 -2.77200 D183 -3.13545 0.00008 -0.00820 -0.00886 -0.01705 3.13068 D184 0.88913 -0.00012 -0.01275 -0.00514 -0.01790 0.87123 D185 -0.94428 -0.00024 -0.01800 -0.01332 -0.03134 -0.97561 D186 0.01900 -0.00001 0.00482 0.00243 0.00726 0.02626 D187 -2.25771 0.00031 0.00487 0.00246 0.00731 -2.25040 D188 2.15703 -0.00009 0.00836 0.00173 0.01010 2.16714 D189 -3.11368 -0.00035 -0.01394 -0.00209 -0.01604 -3.12972 D190 0.94572 -0.00061 -0.02138 0.00036 -0.02100 0.92472 D191 -1.25835 -0.00027 -0.02184 -0.00448 -0.02634 -1.28469 D192 2.51033 -0.00056 -0.02499 -0.00957 -0.03456 2.47577 D193 0.25488 -0.00055 -0.03278 -0.00922 -0.04197 0.21292 D194 -1.98491 -0.00008 -0.02420 -0.00925 -0.03346 -2.01838 D195 -2.36637 -0.00085 -0.13935 -0.07257 -0.21202 -2.57839 D196 -0.17049 -0.00085 -0.14301 -0.07546 -0.21839 -0.38889 D197 2.07403 -0.00092 -0.13946 -0.07111 -0.21056 1.86347 D198 2.85139 0.00034 0.07112 0.05420 0.12531 2.97670 D199 -1.27136 0.00038 0.07839 0.05317 0.13155 -1.13982 D200 1.00775 -0.00026 0.06600 0.05323 0.11925 1.12700 Item Value Threshold Converged? Maximum Force 0.002154 0.002500 YES RMS Force 0.000348 0.001667 YES Maximum Displacement 1.520691 0.010000 NO RMS Displacement 0.223737 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H29N7O14P2)] Deg. of freedom 213 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -9.986335 1.283373 0.062572 2 6 0 -5.677149 1.769411 -0.290502 3 6 0 9.284118 -0.236244 -1.480900 4 6 0 8.051843 -1.112221 -1.428109 5 6 0 6.942253 -0.793634 -0.749293 6 6 0 7.959803 1.175672 0.111647 7 6 0 -2.517147 -1.090269 0.119210 8 6 0 2.701324 -0.726610 -0.670053 9 6 0 -7.662570 2.521453 -0.340342 10 6 0 -8.870153 3.246898 -0.412742 11 6 0 -7.786460 1.158450 -0.055749 12 6 0 -3.943777 -1.586927 0.057142 13 6 0 3.427952 0.270511 0.198425 14 6 0 -4.522143 -1.604387 -1.363460 15 6 0 3.827850 1.548149 -0.564751 16 6 0 -6.040415 -1.569631 -1.070849 17 6 0 4.982680 2.060537 0.315208 18 6 0 -6.108887 -0.709527 0.212139 19 6 0 5.648142 0.743535 0.788259 20 6 0 9.125115 0.941336 -0.533676 21 6 0 10.226817 1.896312 -0.251610 22 7 0 -8.902359 4.570501 -0.711969 23 7 0 11.403955 1.662524 -0.939253 24 7 0 -10.030484 2.599484 -0.201498 25 7 0 -8.921830 0.479349 0.150383 26 7 0 -6.334598 2.888076 -0.480870 27 7 0 -6.489800 0.678467 -0.030881 28 7 0 6.835516 0.395193 -0.009989 29 8 0 -4.122976 -2.799272 -2.024394 30 8 0 2.793984 2.471022 -0.770582 31 8 0 -6.486973 -2.871564 -0.769590 32 8 0 4.356819 2.753283 1.390042 33 8 0 -0.428019 -1.266141 3.372966 34 8 0 1.439707 -4.222895 0.100769 35 8 0 10.138998 2.819118 0.557845 36 8 0 0.214063 0.137719 1.284819 37 8 0 0.259974 -2.411742 -1.388749 38 8 0 -4.808662 -0.717164 0.789680 39 8 0 4.676099 -0.275009 0.659502 40 8 0 -2.049383 -1.204366 1.487374 41 8 0 2.341520 -1.885224 0.128267 42 8 0 0.120532 -2.480159 1.227851 43 15 0 -0.483147 -1.058372 1.789600 44 15 0 0.998411 -2.695578 -0.137744 45 1 0 -10.952935 0.810168 0.225842 46 1 0 -4.600475 1.675726 -0.288647 47 1 0 10.178132 -0.825910 -1.217105 48 1 0 9.464538 0.104060 -2.519626 49 1 0 8.068989 -2.055382 -1.968072 50 1 0 6.070928 -1.432278 -0.705696 51 1 0 7.899621 2.026976 0.784584 52 1 0 -1.892719 -1.696373 -0.547115 53 1 0 -2.452758 -0.038916 -0.178505 54 1 0 3.337999 -1.073936 -1.490171 55 1 0 1.805230 -0.249900 -1.072943 56 1 0 -3.992752 -2.605088 0.466444 57 1 0 2.792343 0.528952 1.053606 58 1 0 -4.206205 -0.713149 -1.921304 59 1 0 4.223338 1.281904 -1.552064 60 1 0 -6.632441 -1.117367 -1.878865 61 1 0 5.678246 2.707184 -0.230517 62 1 0 -6.853335 -1.132130 0.892728 63 1 0 5.945021 0.830631 1.844200 64 1 0 -9.772000 5.064559 -0.573070 65 1 0 -8.038587 5.093082 -0.698055 66 1 0 12.090531 2.402930 -0.872155 67 1 0 11.393943 1.140120 -1.804205 68 1 0 -4.160108 -2.654522 -2.982666 69 1 0 2.622228 2.879610 0.096497 70 1 0 -5.899344 -3.475381 -1.262369 71 1 0 5.027160 3.244830 1.887912 72 1 0 -0.904686 -2.058105 3.677935 73 1 0 1.165719 -4.766197 -0.657711 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1446760 0.0201421 0.0186545 726 basis functions, 1396 primitive gaussians, 726 cartesian basis functions 173 alpha electrons 173 beta electrons nuclear repulsion energy 5857.3975769798 Hartrees. NAtoms= 73 NActive= 73 NUniq= 73 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 1.94D+04 ExpMxC= 2.91D+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) = -2936.89727962 A.U. after 14 cycles Convg = 0.9659D-08 -V/T = 2.0078 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002530829 RMS 0.000361855 Step number 27 out of a maximum of 421 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 7.67D-01 RLast= 6.21D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00213 0.00254 0.00273 0.00353 0.00447 Eigenvalues --- 0.00483 0.00615 0.00753 0.00970 0.01252 Eigenvalues --- 0.01294 0.01401 0.01504 0.01678 0.01838 Eigenvalues --- 0.01874 0.01904 0.01986 0.02104 0.02187 Eigenvalues --- 0.02232 0.02239 0.02291 0.02333 0.02357 Eigenvalues --- 0.02384 0.02421 0.02514 0.02575 0.02602 Eigenvalues --- 0.02632 0.02723 0.02873 0.02881 0.03097 Eigenvalues --- 0.03168 0.03212 0.03242 0.03659 0.03732 Eigenvalues --- 0.03786 0.04077 0.04314 0.04372 0.04399 Eigenvalues --- 0.04570 0.04824 0.04990 0.05083 0.05093 Eigenvalues --- 0.05228 0.05310 0.05403 0.05500 0.05553 Eigenvalues --- 0.05583 0.05624 0.05721 0.05763 0.05779 Eigenvalues --- 0.05813 0.05828 0.05932 0.05973 0.06065 Eigenvalues --- 0.06185 0.06462 0.06936 0.07124 0.07177 Eigenvalues --- 0.07850 0.07925 0.08287 0.08323 0.09905 Eigenvalues --- 0.09949 0.10118 0.11106 0.11641 0.11737 Eigenvalues --- 0.12792 0.13337 0.13774 0.13865 0.14206 Eigenvalues --- 0.14520 0.14768 0.15539 0.15606 0.15795 Eigenvalues --- 0.15896 0.15955 0.15982 0.15996 0.16000 Eigenvalues --- 0.16000 0.16001 0.16003 0.16005 0.16013 Eigenvalues --- 0.16037 0.16051 0.16193 0.16376 0.16601 Eigenvalues --- 0.17034 0.17083 0.17590 0.17891 0.18830 Eigenvalues --- 0.19675 0.20081 0.20120 0.21609 0.21756 Eigenvalues --- 0.21901 0.21955 0.22130 0.22346 0.23297 Eigenvalues --- 0.23357 0.23535 0.23620 0.23869 0.24852 Eigenvalues --- 0.24891 0.24979 0.24995 0.24997 0.25009 Eigenvalues --- 0.25045 0.25084 0.25142 0.25383 0.25692 Eigenvalues --- 0.25914 0.26604 0.27601 0.27755 0.27959 Eigenvalues --- 0.28214 0.28453 0.28751 0.33816 0.33863 Eigenvalues --- 0.34016 0.34153 0.34164 0.34216 0.34223 Eigenvalues --- 0.34236 0.34249 0.34278 0.34317 0.34347 Eigenvalues --- 0.34501 0.34517 0.34743 0.37017 0.37440 Eigenvalues --- 0.37954 0.38451 0.39163 0.39816 0.39918 Eigenvalues --- 0.40431 0.40947 0.41222 0.41643 0.41694 Eigenvalues --- 0.43007 0.43213 0.44024 0.44490 0.48398 Eigenvalues --- 0.48478 0.49360 0.49543 0.50293 0.50429 Eigenvalues --- 0.50600 0.51105 0.51253 0.51428 0.51477 Eigenvalues --- 0.51883 0.51971 0.53139 0.53432 0.55080 Eigenvalues --- 0.55516 0.55731 0.56085 0.56631 0.57485 Eigenvalues --- 0.58981 0.61054 0.61157 0.61198 0.63315 Eigenvalues --- 0.65404 0.70418 0.71861 0.76833 0.78397 Eigenvalues --- 0.90019 0.93821 0.95224 0.95714 0.98873 Eigenvalues --- 0.99251 0.99429 1.002621000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.660 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 0.67809 0.32191 Cosine: 0.660 > 0.500 Length: 1.518 GDIIS step was calculated using 2 of the last 27 vectors. Iteration 1 RMS(Cart)= 0.06625520 RMS(Int)= 0.00064715 Iteration 2 RMS(Cart)= 0.00175211 RMS(Int)= 0.00002685 Iteration 3 RMS(Cart)= 0.00000106 RMS(Int)= 0.00002685 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002685 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.53803 0.00014 -0.00004 0.00023 0.00020 2.53823 R2 2.52640 0.00012 -0.00007 0.00010 0.00003 2.52643 R3 2.05702 -0.00028 0.00016 -0.00081 -0.00066 2.05637 R4 2.47827 0.00003 -0.00066 0.00062 -0.00004 2.47823 R5 2.61709 -0.00003 0.00038 -0.00046 -0.00008 2.61701 R6 2.04231 -0.00030 0.00045 -0.00099 -0.00053 2.04178 R7 2.85882 -0.00016 0.00030 -0.00061 -0.00030 2.85851 R8 2.87164 -0.00010 0.00043 -0.00063 -0.00020 2.87144 R9 2.08432 -0.00005 0.00008 0.00010 0.00019 2.08451 R10 2.09351 -0.00006 -0.00033 0.00011 -0.00021 2.09330 R11 2.53074 0.00015 -0.00002 0.00039 0.00037 2.53111 R12 2.05399 -0.00060 0.00030 -0.00145 -0.00115 2.05284 R13 2.65321 -0.00117 -0.00042 -0.00149 -0.00191 2.65130 R14 2.04316 -0.00044 0.00043 -0.00114 -0.00071 2.04245 R15 2.55589 -0.00007 -0.00012 -0.00005 -0.00017 2.55572 R16 2.59654 -0.00008 0.00016 -0.00013 0.00002 2.59657 R17 2.05380 -0.00061 0.00021 -0.00136 -0.00115 2.05265 R18 2.85705 -0.00038 0.00008 -0.00134 -0.00126 2.85579 R19 2.74088 0.00053 0.00023 -0.00061 -0.00038 2.74050 R20 2.07118 -0.00040 -0.00001 -0.00041 -0.00042 2.07076 R21 2.06847 0.00012 -0.00007 0.00019 0.00012 2.06859 R22 2.85123 0.00002 0.00037 -0.00041 -0.00003 2.85119 R23 2.74444 0.00016 0.00182 -0.00161 0.00021 2.74465 R24 2.06887 -0.00012 -0.00033 0.00025 -0.00008 2.06879 R25 2.06366 -0.00002 0.00010 -0.00015 -0.00005 2.06361 R26 2.66563 0.00008 -0.00009 0.00015 0.00006 2.66569 R27 2.64165 0.00017 0.00011 0.00024 0.00035 2.64200 R28 2.61689 -0.00046 0.00050 -0.00122 -0.00073 2.61617 R29 2.56509 0.00018 0.00108 -0.00059 0.00049 2.56558 R30 2.54246 -0.00007 -0.00028 0.00002 -0.00025 2.54221 R31 2.53021 0.00025 -0.00041 0.00038 -0.00003 2.53018 R32 2.61325 -0.00026 0.00056 -0.00084 -0.00028 2.61297 R33 2.89870 0.00021 0.00037 -0.00037 0.00001 2.89870 R34 2.69981 0.00050 -0.00098 0.00171 0.00073 2.70054 R35 2.07576 0.00008 -0.00001 0.00032 0.00031 2.07606 R36 2.91209 0.00024 0.00091 0.00007 0.00100 2.91309 R37 2.71756 0.00038 0.00137 0.00027 0.00165 2.71922 R38 2.07192 -0.00004 -0.00051 0.00001 -0.00051 2.07142 R39 2.92266 -0.00036 -0.00028 -0.00096 -0.00124 2.92142 R40 2.68841 -0.00019 -0.00049 0.00039 -0.00010 2.68831 R41 2.07467 -0.00001 0.00034 -0.00051 -0.00017 2.07450 R42 2.90950 -0.00024 -0.00033 -0.00123 -0.00157 2.90793 R43 2.64760 0.00017 -0.00049 0.00130 0.00081 2.64841 R44 2.07189 0.00001 0.00025 -0.00040 -0.00015 2.07174 R45 2.92177 -0.00016 -0.00026 0.00102 0.00076 2.92253 R46 2.66257 0.00102 0.00009 0.00253 0.00262 2.66519 R47 2.07692 -0.00020 0.00030 -0.00070 -0.00040 2.07652 R48 2.92823 0.00013 -0.00153 0.00153 -0.00001 2.92822 R49 2.69037 -0.00013 0.00073 -0.00036 0.00037 2.69074 R50 2.06990 -0.00006 -0.00003 -0.00013 -0.00015 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0.00013 3.11471 D79 -0.00933 0.00002 -0.00037 0.00054 0.00017 -0.00917 D80 3.12780 0.00004 -0.00040 0.00082 0.00042 3.12822 D81 0.00608 -0.00000 0.00003 -0.00116 -0.00113 0.00495 D82 -3.12658 0.00000 0.00383 -0.00600 -0.00217 -3.12875 D83 -3.13182 -0.00002 0.00006 -0.00139 -0.00134 -3.13316 D84 0.01871 -0.00001 0.00386 -0.00623 -0.00238 0.01633 D85 -2.75554 0.00012 0.00018 -0.00500 -0.00482 -2.76035 D86 1.45192 -0.00011 -0.00156 -0.00489 -0.00645 1.44547 D87 -0.69826 0.00003 -0.00061 -0.00519 -0.00580 -0.70406 D88 -0.65176 0.00027 -0.00145 -0.00458 -0.00603 -0.65779 D89 -2.72749 0.00004 -0.00319 -0.00447 -0.00766 -2.73515 D90 1.40551 0.00017 -0.00224 -0.00476 -0.00701 1.39850 D91 1.40304 0.00013 -0.00000 -0.00508 -0.00509 1.39795 D92 -0.67268 -0.00010 -0.00175 -0.00497 -0.00672 -0.67941 D93 -2.82287 0.00003 -0.00080 -0.00527 -0.00607 -2.82894 D94 2.60646 -0.00026 0.00180 0.01100 0.01279 2.61925 D95 0.46908 -0.00015 0.00396 0.01087 0.01482 0.48390 D96 -1.56496 -0.00014 0.00257 0.01221 0.01478 -1.55018 D97 -2.75165 -0.00005 0.00574 -0.00259 0.00315 -2.74850 D98 1.36488 0.00003 0.00611 -0.00117 0.00494 1.36982 D99 -0.74726 0.00014 0.00594 -0.00057 0.00537 -0.74189 D100 -0.65519 -0.00000 0.00726 -0.00414 0.00312 -0.65208 D101 -2.82185 0.00008 0.00762 -0.00271 0.00491 -2.81694 D102 1.34919 0.00018 0.00746 -0.00212 0.00534 1.35453 D103 1.40387 -0.00007 0.00727 -0.00532 0.00195 1.40582 D104 -0.76278 0.00001 0.00763 -0.00390 0.00374 -0.75904 D105 -2.87493 0.00011 0.00747 -0.00330 0.00417 -2.87076 D106 2.56762 -0.00008 -0.01255 -0.00400 -0.01655 2.55107 D107 0.44535 -0.00002 -0.01351 -0.00251 -0.01602 0.42933 D108 -1.61284 -0.00008 -0.01404 -0.00279 -0.01684 -1.62967 D109 0.58388 -0.00016 -0.00074 -0.00278 -0.00353 0.58035 D110 -1.42727 0.00024 0.00142 0.00059 0.00201 -1.42526 D111 2.67093 0.00014 0.00085 0.00056 0.00140 2.67234 D112 2.62212 -0.00007 0.00128 -0.00063 0.00065 2.62277 D113 0.61098 0.00032 0.00344 0.00274 0.00618 0.61716 D114 -1.57401 0.00023 0.00288 0.00270 0.00558 -1.56843 D115 -1.46751 -0.00010 0.00063 -0.00119 -0.00057 -1.46808 D116 2.80452 0.00029 0.00278 0.00218 0.00497 2.80949 D117 0.61954 0.00020 0.00222 0.00215 0.00436 0.62391 D118 -2.73669 0.00017 -0.01461 0.06490 0.05028 -2.68641 D119 1.59660 0.00009 -0.01559 0.06347 0.04789 1.64450 D120 -0.59425 0.00010 -0.01545 0.06405 0.04860 -0.54565 D121 0.61365 0.00007 0.00088 0.00842 0.00931 0.62296 D122 -1.42890 0.00024 0.00013 0.01132 0.01145 -1.41745 D123 2.72598 0.00012 0.00020 0.01036 0.01057 2.73655 D124 2.78720 -0.00008 -0.00079 0.00833 0.00756 2.79476 D125 0.74465 0.00010 -0.00154 0.01124 0.00970 0.75435 D126 -1.38365 -0.00003 -0.00146 0.01028 0.00882 -1.37484 D127 -1.40130 0.00010 0.00034 0.00815 0.00850 -1.39280 D128 2.83933 0.00028 -0.00041 0.01106 0.01065 2.84998 D129 0.71103 0.00015 -0.00033 0.01010 0.00976 0.72079 D130 1.27092 0.00023 0.00154 0.00575 0.00729 1.27822 D131 -0.76218 0.00044 0.00202 0.00791 0.00993 -0.75225 D132 -2.87490 0.00011 0.00145 0.00594 0.00740 -2.86750 D133 1.75104 0.00003 0.00620 0.00720 0.01340 1.76444 D134 -0.33235 0.00013 0.00311 0.00977 0.01288 -0.31947 D135 -2.44442 0.00019 0.00432 0.01072 0.01504 -2.42938 D136 -2.51465 -0.00005 0.00625 0.00474 0.01099 -2.50366 D137 1.68515 0.00005 0.00315 0.00732 0.01047 1.69562 D138 -0.42692 0.00012 0.00436 0.00826 0.01263 -0.41429 D139 -0.36726 -0.00013 0.00619 0.00391 0.01009 -0.35717 D140 -2.45065 -0.00003 0.00309 0.00648 0.00957 -2.44108 D141 1.72046 0.00003 0.00430 0.00743 0.01173 1.73219 D142 -0.51373 -0.00023 -0.00237 -0.02786 -0.03023 -0.54397 D143 -2.45054 -0.00044 -0.00273 -0.02652 -0.02924 -2.47978 D144 1.69134 -0.00029 -0.00287 -0.02674 -0.02961 1.66172 D145 1.72048 0.00011 -0.00864 -0.01068 -0.01932 1.70116 D146 -0.37742 -0.00012 -0.00895 -0.01036 -0.01931 -0.39673 D147 -2.44490 -0.00004 -0.00952 -0.00848 -0.01800 -2.46290 D148 -2.60380 0.00009 -0.00782 -0.01346 -0.02127 -2.62508 D149 1.58149 -0.00014 -0.00813 -0.01314 -0.02127 1.56022 D150 -0.48600 -0.00006 -0.00870 -0.01126 -0.01995 -0.50595 D151 -0.39698 0.00002 -0.00844 -0.01192 -0.02036 -0.41734 D152 -2.49488 -0.00021 -0.00875 -0.01161 -0.02035 -2.51523 D153 1.72082 -0.00013 -0.00932 -0.00972 -0.01904 1.70179 D154 -2.95307 0.00010 0.00748 0.00518 0.01265 -2.94042 D155 1.40364 -0.00001 0.00713 0.00802 0.01515 1.41879 D156 -0.81085 0.00016 0.00780 0.00603 0.01382 -0.79703 D157 -1.57686 -0.00005 0.04516 -0.02202 0.02315 -1.55371 D158 1.55370 -0.00006 0.04046 -0.01604 0.02444 1.57814 D159 0.49588 -0.00014 0.04663 -0.02306 0.02356 0.51944 D160 -2.65675 -0.00015 0.04194 -0.01707 0.02485 -2.63190 D161 2.59593 -0.00016 0.04588 -0.02333 0.02255 2.61848 D162 -0.55669 -0.00017 0.04118 -0.01735 0.02384 -0.53285 D163 -0.08118 -0.00005 -0.00461 -0.01318 -0.01778 -0.09896 D164 -2.22643 -0.00025 -0.00863 -0.01282 -0.02144 -2.24786 D165 2.00649 -0.00019 -0.00620 -0.01450 -0.02070 1.98579 D166 -2.08818 0.00012 0.00117 0.00036 0.00153 -2.08665 D167 1.21003 0.00011 0.00685 -0.00536 0.00148 1.21152 D168 -0.01811 0.00010 0.00109 -0.00091 0.00018 -0.01793 D169 -3.00308 0.00010 0.00676 -0.00663 0.00013 -3.00295 D170 2.06503 0.00008 0.00033 -0.00111 -0.00078 2.06425 D171 -0.91994 0.00007 0.00600 -0.00683 -0.00083 -0.92077 D172 -0.04053 0.00003 0.01406 0.00807 0.02211 -0.01842 D173 -2.17062 0.00029 0.01582 0.00766 0.02347 -2.14715 D174 2.03500 0.00024 0.01656 0.00666 0.02322 2.05822 D175 0.02873 -0.00013 -0.00748 0.00490 -0.00258 0.02615 D176 -3.08075 -0.00019 -0.00932 0.00265 -0.00667 -3.08742 D177 -3.11852 -0.00010 -0.00609 0.00585 -0.00024 -3.11877 D178 0.05518 -0.00017 -0.00793 0.00360 -0.00433 0.05085 D179 2.95957 0.00006 0.00799 0.00065 0.00858 2.96815 D180 0.40077 -0.00031 -0.02219 -0.00548 -0.02760 0.37316 D181 -0.21319 0.00014 0.00977 0.00285 0.01256 -0.20064 D182 -2.77200 -0.00024 -0.02040 -0.00329 -0.02363 -2.79563 D183 3.13068 -0.00005 0.00549 -0.00211 0.00338 3.13406 D184 0.87123 0.00062 0.00576 -0.00029 0.00546 0.87669 D185 -0.97561 -0.00103 0.01009 -0.00642 0.00367 -0.97194 D186 0.02626 -0.00043 -0.00234 0.00824 0.00590 0.03216 D187 -2.25040 -0.00022 -0.00235 0.01035 0.00800 -2.24240 D188 2.16714 0.00063 -0.00325 0.01310 0.00984 2.17698 D189 -3.12972 -0.00078 0.00516 -0.02237 -0.01721 3.13626 D190 0.92472 -0.00016 0.00676 -0.02104 -0.01429 0.91043 D191 -1.28469 -0.00109 0.00848 -0.02513 -0.01664 -1.30133 D192 2.47577 -0.00010 0.01113 -0.02174 -0.01061 2.46516 D193 0.21292 0.00063 0.01351 -0.02060 -0.00710 0.20582 D194 -2.01838 0.00064 0.01077 -0.01905 -0.00827 -2.02665 D195 -2.57839 0.00062 0.06825 -0.00748 0.06079 -2.51759 D196 -0.38889 0.00017 0.07030 -0.00967 0.06062 -0.32827 D197 1.86347 0.00136 0.06778 -0.00475 0.06302 1.92650 D198 2.97670 0.00047 -0.04034 0.00867 -0.03167 2.94503 D199 -1.13982 0.00041 -0.04235 0.00940 -0.03295 -1.17276 D200 1.12700 0.00002 -0.03839 0.00378 -0.03461 1.09239 Item Value Threshold Converged? Maximum Force 0.002531 0.002500 NO RMS Force 0.000362 0.001667 YES Maximum Displacement 0.320747 0.010000 NO RMS Displacement 0.065973 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H29N7O14P2)] Deg. of freedom 213 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -9.987192 1.351123 0.182914 2 6 0 -5.693060 1.779118 -0.373126 3 6 0 9.305804 -0.175814 -1.438588 4 6 0 8.092466 -1.077101 -1.378350 5 6 0 6.975568 -0.773817 -0.704139 6 6 0 7.950195 1.224807 0.136927 7 6 0 -2.536571 -1.118515 0.084733 8 6 0 2.764827 -0.802822 -0.673622 9 6 0 -7.670864 2.551899 -0.356755 10 6 0 -8.873432 3.288184 -0.396418 11 6 0 -7.795310 1.198917 -0.027217 12 6 0 -3.972817 -1.588030 0.061482 13 6 0 3.446008 0.222859 0.198392 14 6 0 -4.573124 -1.641186 -1.349099 15 6 0 3.831886 1.500186 -0.573538 16 6 0 -6.085473 -1.573458 -1.035782 17 6 0 4.955232 2.048604 0.323830 18 6 0 -6.123985 -0.676679 0.223612 19 6 0 5.647068 0.751837 0.814599 20 6 0 9.121237 1.007915 -0.503920 21 6 0 10.200901 1.989153 -0.232433 22 7 0 -8.906425 4.603460 -0.731320 23 7 0 11.383193 1.774182 -0.913665 24 7 0 -10.029519 2.659842 -0.116371 25 7 0 -8.927283 0.538872 0.247866 26 7 0 -6.347065 2.899539 -0.564870 27 7 0 -6.503780 0.705396 -0.044951 28 7 0 6.842863 0.419488 0.021701 29 8 0 -4.203066 -2.860107 -1.982387 30 8 0 2.781104 2.396805 -0.810325 31 8 0 -6.545749 -2.859378 -0.684129 32 8 0 4.289964 2.726090 1.384892 33 8 0 -0.388547 -1.267746 3.299512 34 8 0 1.479869 -4.283947 0.113974 35 8 0 10.089865 2.922457 0.562656 36 8 0 0.229195 0.095154 1.178726 37 8 0 0.356619 -2.499632 -1.443999 38 8 0 -4.810306 -0.675113 0.773813 39 8 0 4.696006 -0.286820 0.696688 40 8 0 -2.037793 -1.230728 1.441840 41 8 0 2.377435 -1.942276 0.139427 42 8 0 0.123624 -2.522234 1.168750 43 15 0 -0.465518 -1.088522 1.714087 44 15 0 1.047245 -2.760553 -0.161507 45 1 0 -10.950236 0.892881 0.399016 46 1 0 -4.618677 1.673192 -0.416488 47 1 0 10.211537 -0.744119 -1.167573 48 1 0 9.480953 0.157830 -2.480252 49 1 0 8.130122 -2.025049 -1.907558 50 1 0 6.117802 -1.429556 -0.655077 51 1 0 7.871297 2.081248 0.800362 52 1 0 -1.941527 -1.744405 -0.589771 53 1 0 -2.460779 -0.071622 -0.225968 54 1 0 3.439014 -1.165597 -1.456155 55 1 0 1.883179 -0.345906 -1.127959 56 1 0 -4.035536 -2.590693 0.506082 57 1 0 2.785587 0.475919 1.035854 58 1 0 -4.251532 -0.771601 -1.936906 59 1 0 4.251671 1.231455 -1.550001 60 1 0 -6.683343 -1.139139 -1.849034 61 1 0 5.642084 2.712928 -0.211436 62 1 0 -6.854905 -1.078771 0.930964 63 1 0 5.939721 0.855713 1.869922 64 1 0 -9.765031 5.108589 -0.567417 65 1 0 -8.038982 5.118634 -0.761908 66 1 0 12.059292 2.523772 -0.851041 67 1 0 11.397702 1.222625 -1.759565 68 1 0 -4.209655 -2.729832 -2.943004 69 1 0 2.587997 2.817026 0.046758 70 1 0 -5.992476 -3.486928 -1.186693 71 1 0 4.934954 3.247683 1.885474 72 1 0 -0.861279 -2.053267 3.624448 73 1 0 1.239316 -4.835622 -0.649031 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1427868 0.0201261 0.0185691 726 basis functions, 1396 primitive gaussians, 726 cartesian basis functions 173 alpha electrons 173 beta electrons nuclear repulsion energy 5851.5327481546 Hartrees. NAtoms= 73 NActive= 73 NUniq= 73 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 1.94D+04 ExpMxC= 2.91D+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) = -2936.89747836 A.U. after 12 cycles Convg = 0.6605D-08 -V/T = 2.0078 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001700281 RMS 0.000223157 Step number 28 out of a maximum of 421 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.78D-01 RLast= 2.41D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00227 0.00245 0.00281 0.00373 0.00403 Eigenvalues --- 0.00467 0.00608 0.00757 0.00969 0.01252 Eigenvalues --- 0.01263 0.01399 0.01422 0.01633 0.01837 Eigenvalues --- 0.01874 0.01908 0.01987 0.02105 0.02182 Eigenvalues --- 0.02211 0.02236 0.02282 0.02331 0.02358 Eigenvalues --- 0.02384 0.02400 0.02512 0.02563 0.02596 Eigenvalues --- 0.02614 0.02721 0.02831 0.02883 0.03047 Eigenvalues --- 0.03165 0.03206 0.03246 0.03664 0.03744 Eigenvalues --- 0.03766 0.03972 0.04315 0.04359 0.04434 Eigenvalues --- 0.04553 0.04807 0.04942 0.05073 0.05087 Eigenvalues --- 0.05185 0.05303 0.05381 0.05406 0.05501 Eigenvalues --- 0.05562 0.05628 0.05691 0.05735 0.05789 Eigenvalues --- 0.05807 0.05847 0.05932 0.05971 0.05996 Eigenvalues --- 0.06195 0.06436 0.06927 0.07127 0.07214 Eigenvalues --- 0.07851 0.07925 0.08300 0.08323 0.09871 Eigenvalues --- 0.09940 0.10138 0.11110 0.11668 0.11732 Eigenvalues --- 0.12769 0.13286 0.13848 0.13875 0.14168 Eigenvalues --- 0.14656 0.15176 0.15532 0.15608 0.15887 Eigenvalues --- 0.15903 0.15947 0.15980 0.15998 0.16000 Eigenvalues --- 0.16000 0.16001 0.16004 0.16005 0.16017 Eigenvalues --- 0.16047 0.16125 0.16200 0.16396 0.16613 Eigenvalues --- 0.16955 0.17163 0.17498 0.17854 0.18790 Eigenvalues --- 0.19715 0.20000 0.20200 0.21632 0.21784 Eigenvalues --- 0.21918 0.22079 0.22150 0.22655 0.23347 Eigenvalues --- 0.23379 0.23611 0.23665 0.23858 0.24839 Eigenvalues --- 0.24899 0.24976 0.24991 0.24998 0.25016 Eigenvalues --- 0.25041 0.25064 0.25281 0.25437 0.25618 Eigenvalues --- 0.25808 0.27420 0.27685 0.27893 0.28191 Eigenvalues --- 0.28448 0.28626 0.31282 0.33763 0.33859 Eigenvalues --- 0.34024 0.34151 0.34164 0.34210 0.34225 Eigenvalues --- 0.34242 0.34276 0.34303 0.34347 0.34384 Eigenvalues --- 0.34502 0.34517 0.34763 0.37051 0.37593 Eigenvalues --- 0.37940 0.38017 0.39163 0.39745 0.39871 Eigenvalues --- 0.40464 0.40659 0.41072 0.41621 0.41700 Eigenvalues --- 0.42977 0.43216 0.44024 0.44486 0.48344 Eigenvalues --- 0.48404 0.49156 0.49550 0.49628 0.50413 Eigenvalues --- 0.50589 0.51044 0.51192 0.51432 0.51460 Eigenvalues --- 0.51882 0.51965 0.53135 0.53439 0.54754 Eigenvalues --- 0.55520 0.55699 0.56055 0.56678 0.57374 Eigenvalues --- 0.59057 0.61054 0.61155 0.61198 0.63143 Eigenvalues --- 0.65451 0.68275 0.71684 0.76853 0.78194 Eigenvalues --- 0.90005 0.94150 0.95096 0.95624 0.98843 Eigenvalues --- 0.99243 0.99425 1.002551000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.15468 -0.00627 -0.14841 Cosine: 0.965 > 0.500 Length: 1.051 GDIIS step was calculated using 3 of the last 28 vectors. Iteration 1 RMS(Cart)= 0.08250754 RMS(Int)= 0.00100124 Iteration 2 RMS(Cart)= 0.00226775 RMS(Int)= 0.00001225 Iteration 3 RMS(Cart)= 0.00000206 RMS(Int)= 0.00001223 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001223 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.53823 0.00005 0.00005 0.00023 0.00027 2.53850 R2 2.52643 0.00002 0.00004 -0.00004 -0.00000 2.52643 R3 2.05637 -0.00007 -0.00017 -0.00052 -0.00070 2.05567 R4 2.47823 -0.00010 0.00030 0.00021 0.00051 2.47874 R5 2.61701 0.00015 -0.00019 0.00015 -0.00004 2.61698 R6 2.04178 -0.00010 -0.00029 -0.00084 -0.00113 2.04064 R7 2.85851 -0.00004 -0.00019 -0.00034 -0.00053 2.85798 R8 2.87144 0.00000 -0.00023 0.00001 -0.00022 2.87122 R9 2.08451 -0.00001 -0.00001 -0.00006 -0.00007 2.08444 R10 2.09330 -0.00001 0.00012 0.00009 0.00021 2.09351 R11 2.53111 0.00005 0.00007 0.00030 0.00036 2.53147 R12 2.05284 -0.00021 -0.00032 -0.00107 -0.00138 2.05146 R13 2.65130 -0.00063 -0.00010 -0.00206 -0.00217 2.64913 R14 2.04245 -0.00015 -0.00031 -0.00067 -0.00098 2.04147 R15 2.55572 0.00003 0.00003 0.00017 0.00020 2.55592 R16 2.59657 0.00005 -0.00007 -0.00010 -0.00017 2.59640 R17 2.05265 -0.00022 -0.00028 -0.00101 -0.00129 2.05136 R18 2.85579 -0.00008 -0.00023 -0.00039 -0.00062 2.85517 R19 2.74050 -0.00011 -0.00016 0.00006 -0.00010 2.74040 R20 2.07076 0.00007 -0.00006 -0.00013 -0.00019 2.07057 R21 2.06859 -0.00003 0.00005 -0.00002 0.00003 2.06863 R22 2.85119 0.00010 -0.00018 0.00020 0.00002 2.85122 R23 2.74465 0.00045 -0.00081 0.00106 0.00025 2.74490 R24 2.06879 -0.00010 0.00014 -0.00041 -0.00027 2.06852 R25 2.06361 0.00000 -0.00005 -0.00007 -0.00013 2.06348 R26 2.66569 0.00006 0.00005 0.00022 0.00027 2.66596 R27 2.64200 0.00005 0.00000 0.00048 0.00048 2.64248 R28 2.61617 -0.00012 -0.00034 -0.00096 -0.00131 2.61486 R29 2.56558 0.00017 -0.00042 0.00054 0.00011 2.56569 R30 2.54221 -0.00006 0.00009 -0.00028 -0.00020 2.54201 R31 2.53018 0.00008 0.00018 0.00031 0.00049 2.53067 R32 2.61297 -0.00009 -0.00030 -0.00075 -0.00105 2.61192 R33 2.89870 0.00018 -0.00017 0.00037 0.00020 2.89890 R34 2.70054 0.00007 0.00056 0.00182 0.00239 2.70292 R35 2.07606 -0.00008 0.00005 -0.00020 -0.00014 2.07592 R36 2.91309 0.00008 -0.00027 0.00084 0.00058 2.91366 R37 2.71922 0.00057 -0.00038 0.00246 0.00209 2.72130 R38 2.07142 -0.00018 0.00016 -0.00118 -0.00102 2.07039 R39 2.92142 -0.00044 -0.00006 -0.00223 -0.00229 2.91913 R40 2.68831 -0.00017 0.00021 -0.00049 -0.00028 2.68802 R41 2.07450 0.00012 -0.00018 0.00020 0.00002 2.07452 R42 2.90793 -0.00004 -0.00009 -0.00123 -0.00132 2.90661 R43 2.64841 -0.00019 0.00035 -0.00008 0.00027 2.64868 R44 2.07174 0.00005 -0.00014 -0.00013 -0.00027 2.07147 R45 2.92253 -0.00024 0.00024 -0.00147 -0.00123 2.92130 R46 2.66519 0.00042 0.00036 0.00243 0.00279 2.66798 R47 2.07652 -0.00010 -0.00020 -0.00052 -0.00072 2.07580 R48 2.92822 -0.00021 0.00070 -0.00057 0.00013 2.92834 R49 2.69074 -0.00011 -0.00028 0.00004 -0.00024 2.69049 R50 2.06975 -0.00001 -0.00001 -0.00011 -0.00012 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-0.00646 D78 3.11471 -0.00006 0.00080 -0.00102 -0.00021 3.11450 D79 -0.00917 0.00001 0.00020 -0.00042 -0.00022 -0.00939 D80 3.12822 0.00003 0.00025 0.00163 0.00189 3.13010 D81 0.00495 0.00007 -0.00019 0.00179 0.00160 0.00654 D82 -3.12875 0.00006 -0.00210 0.00105 -0.00105 -3.12980 D83 -3.13316 0.00005 -0.00023 0.00009 -0.00015 -3.13331 D84 0.01633 0.00004 -0.00215 -0.00065 -0.00280 0.01353 D85 -2.76035 0.00014 -0.00083 0.00235 0.00153 -2.75883 D86 1.44547 0.00003 -0.00028 -0.00050 -0.00078 1.44469 D87 -0.70406 0.00002 -0.00061 0.00199 0.00138 -0.70269 D88 -0.65779 0.00014 -0.00026 0.00196 0.00170 -0.65609 D89 -2.73515 0.00003 0.00029 -0.00089 -0.00060 -2.73575 D90 1.39850 0.00002 -0.00005 0.00160 0.00155 1.40005 D91 1.39795 0.00010 -0.00079 0.00148 0.00069 1.39865 D92 -0.67941 -0.00002 -0.00023 -0.00137 -0.00161 -0.68102 D93 -2.82894 -0.00003 -0.00057 0.00111 0.00054 -2.82840 D94 2.61925 -0.00019 0.00115 -0.00432 -0.00317 2.61608 D95 0.48390 -0.00007 0.00047 -0.00290 -0.00243 0.48147 D96 -1.55018 -0.00013 0.00110 -0.00434 -0.00324 -1.55342 D97 -2.74850 -0.00017 -0.00216 -0.00273 -0.00489 -2.75339 D98 1.36982 -0.00018 -0.00205 -0.00267 -0.00471 1.36511 D99 -0.74189 -0.00007 -0.00191 -0.00090 -0.00281 -0.74470 D100 -0.65208 0.00011 -0.00286 0.00030 -0.00256 -0.65464 D101 -2.81694 0.00011 -0.00276 0.00036 -0.00239 -2.81933 D102 1.35453 0.00021 -0.00261 0.00213 -0.00048 1.35405 D103 1.40582 -0.00004 -0.00305 -0.00188 -0.00493 1.40089 D104 -0.75904 -0.00004 -0.00294 -0.00182 -0.00476 -0.76380 D105 -2.87076 0.00006 -0.00280 -0.00005 -0.00286 -2.87361 D106 2.55107 -0.00004 0.00322 -0.00779 -0.00456 2.54650 D107 0.42933 -0.00008 0.00375 -0.00870 -0.00496 0.42437 D108 -1.62967 -0.00004 0.00387 -0.00802 -0.00416 -1.63383 D109 0.58035 -0.00013 -0.00020 0.00016 -0.00005 0.58030 D110 -1.42526 0.00006 -0.00034 0.00698 0.00664 -1.41863 D111 2.67234 0.00008 -0.00018 0.00656 0.00638 2.67872 D112 2.62277 -0.00007 -0.00049 0.00205 0.00156 2.62433 D113 0.61716 0.00011 -0.00063 0.00888 0.00824 0.62540 D114 -1.56843 0.00013 -0.00046 0.00845 0.00799 -1.56044 D115 -1.46808 -0.00009 -0.00038 0.00173 0.00136 -1.46672 D116 2.80949 0.00010 -0.00052 0.00856 0.00804 2.81753 D117 0.62391 0.00012 -0.00035 0.00813 0.00779 0.63169 D118 -2.68641 -0.00009 0.01451 -0.00452 0.01000 -2.67641 D119 1.64450 -0.00001 0.01459 -0.00627 0.00832 1.65282 D120 -0.54565 -0.00000 0.01464 -0.00693 0.00771 -0.53794 D121 0.62296 0.00010 0.00104 0.00771 0.00874 0.63170 D122 -1.41745 0.00023 0.00171 0.01058 0.01229 -1.40516 D123 2.73655 0.00016 0.00154 0.00969 0.01122 2.74777 D124 2.79476 -0.00014 0.00153 0.00663 0.00816 2.80291 D125 0.75435 -0.00001 0.00221 0.00950 0.01171 0.76606 D126 -1.37484 -0.00008 0.00204 0.00861 0.01064 -1.36420 D127 -1.39280 0.00005 0.00116 0.00835 0.00951 -1.38328 D128 2.84998 0.00018 0.00184 0.01122 0.01306 2.86305 D129 0.72079 0.00011 0.00166 0.01033 0.01200 0.73279 D130 1.27822 0.00011 0.00042 -0.00584 -0.00543 1.27279 D131 -0.75225 0.00015 0.00060 -0.00450 -0.00389 -0.75614 D132 -2.86750 -0.00003 0.00047 -0.00778 -0.00731 -2.87480 D133 1.76444 0.00000 -0.00079 -0.00060 -0.00139 1.76306 D134 -0.31947 0.00004 0.00056 -0.00154 -0.00098 -0.32045 D135 -2.42938 0.00006 0.00034 0.00169 0.00203 -2.42735 D136 -2.50366 -0.00002 -0.00118 -0.00449 -0.00567 -2.50933 D137 1.69562 0.00001 0.00017 -0.00544 -0.00527 1.69035 D138 -0.41429 0.00003 -0.00006 -0.00220 -0.00226 -0.41655 D139 -0.35717 -0.00007 -0.00129 -0.00516 -0.00645 -0.36362 D140 -2.44108 -0.00003 0.00006 -0.00610 -0.00605 -2.44713 D141 1.73219 -0.00001 -0.00017 -0.00286 -0.00304 1.72916 D142 -0.54397 -0.00016 -0.00358 -0.02364 -0.02722 -0.57118 D143 -2.47978 -0.00038 -0.00327 -0.02149 -0.02476 -2.50454 D144 1.66172 -0.00031 -0.00326 -0.02274 -0.02600 1.63572 D145 1.70116 0.00029 0.00099 -0.01076 -0.00977 1.69140 D146 -0.39673 -0.00002 0.00114 -0.01290 -0.01176 -0.40849 D147 -2.46290 -0.00003 0.00160 -0.01338 -0.01177 -2.47467 D148 -2.62508 0.00030 0.00031 -0.01185 -0.01154 -2.63661 D149 1.56022 -0.00000 0.00046 -0.01398 -0.01353 1.54669 D150 -0.50595 -0.00001 0.00092 -0.01447 -0.01354 -0.51949 D151 -0.41734 0.00014 0.00074 -0.01343 -0.01269 -0.43003 D152 -2.51523 -0.00017 0.00089 -0.01557 -0.01468 -2.52991 D153 1.70179 -0.00018 0.00135 -0.01605 -0.01470 1.68709 D154 -2.94042 0.00008 -0.00149 0.00777 0.00626 -2.93416 D155 1.41879 -0.00006 -0.00094 0.00949 0.00856 1.42735 D156 -0.79703 0.00016 -0.00146 0.01025 0.00879 -0.78824 D157 -1.55371 -0.00010 -0.01724 -0.03660 -0.05384 -1.60754 D158 1.57814 -0.00009 -0.01487 -0.03569 -0.05057 1.52757 D159 0.51944 -0.00011 -0.01786 -0.03593 -0.05378 0.46566 D160 -2.63190 -0.00010 -0.01549 -0.03502 -0.05051 -2.68241 D161 2.61848 -0.00011 -0.01767 -0.03678 -0.05444 2.56404 D162 -0.53285 -0.00010 -0.01530 -0.03587 -0.05118 -0.58403 D163 -0.09896 -0.00003 -0.00062 0.00250 0.00188 -0.09708 D164 -2.24786 -0.00014 0.00066 0.00013 0.00079 -2.24707 D165 1.98579 -0.00012 -0.00034 -0.00107 -0.00142 1.98438 D166 -2.08665 0.00005 -0.00030 0.00923 0.00894 -2.07771 D167 1.21152 0.00005 -0.00293 0.00431 0.00139 1.21291 D168 -0.01793 -0.00003 -0.00047 0.00856 0.00808 -0.00985 D169 -3.00295 -0.00003 -0.00310 0.00364 0.00053 -3.00242 D170 2.06425 0.00013 -0.00027 0.00968 0.00941 2.07365 D171 -0.92077 0.00014 -0.00290 0.00476 0.00186 -0.91891 D172 -0.01842 0.00002 -0.00306 0.01337 0.01031 -0.00811 D173 -2.14715 0.00034 -0.00366 0.01471 0.01105 -2.13610 D174 2.05822 0.00022 -0.00404 0.01490 0.01085 2.06907 D175 0.02615 -0.00014 0.00305 -0.00364 -0.00059 0.02556 D176 -3.08742 -0.00011 0.00327 -0.00318 0.00009 -3.08733 D177 -3.11877 -0.00013 0.00277 -0.00289 -0.00012 -3.11888 D178 0.05085 -0.00010 0.00299 -0.00242 0.00056 0.05141 D179 2.96815 0.00004 -0.00236 -0.00316 -0.00548 2.96267 D180 0.37316 -0.00013 0.00596 0.00309 0.00902 0.38218 D181 -0.20064 0.00001 -0.00256 -0.00359 -0.00613 -0.20676 D182 -2.79563 -0.00016 0.00575 0.00265 0.00837 -2.78726 D183 3.13406 -0.00024 -0.00201 -0.00790 -0.00991 3.12415 D184 0.87669 -0.00045 -0.00181 -0.00696 -0.00877 0.86792 D185 -0.97194 0.00030 -0.00408 -0.00885 -0.01294 -0.98488 D186 0.03216 0.00019 0.00199 -0.01002 -0.00803 0.02413 D187 -2.24240 -0.00015 0.00232 -0.00920 -0.00688 -2.24928 D188 2.17698 -0.00010 0.00302 -0.01174 -0.00872 2.16826 D189 3.13626 -0.00024 -0.00504 -0.01252 -0.01756 3.11870 D190 0.91043 -0.00064 -0.00533 -0.01397 -0.01929 0.89113 D191 -1.30133 0.00023 -0.00648 -0.01223 -0.01872 -1.32005 D192 2.46516 0.00014 -0.00677 0.01206 0.00528 2.47044 D193 0.20582 0.00016 -0.00733 0.01507 0.00775 0.21357 D194 -2.02665 0.00019 -0.00625 0.01352 0.00726 -2.01938 D195 -2.51759 -0.00028 -0.02206 -0.03029 -0.05237 -2.56996 D196 -0.32827 0.00022 -0.02304 -0.02896 -0.05199 -0.38026 D197 1.92650 -0.00074 -0.02150 -0.03090 -0.05239 1.87410 D198 2.94503 0.00046 0.01370 0.02569 0.03938 2.98441 D199 -1.17276 0.00012 0.01443 0.02293 0.03736 -1.13540 D200 1.09239 0.00040 0.01234 0.02563 0.03797 1.13036 Item Value Threshold Converged? Maximum Force 0.001700 0.002500 YES RMS Force 0.000223 0.001667 YES Maximum Displacement 0.404004 0.010000 NO RMS Displacement 0.083189 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H29N7O14P2)] Deg. of freedom 213 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -9.970657 1.338214 0.001521 2 6 0 -5.652439 1.819352 -0.238042 3 6 0 9.247795 -0.075322 -1.567579 4 6 0 8.047348 -0.993661 -1.514062 5 6 0 6.949524 -0.737123 -0.790536 6 6 0 7.928799 1.228917 0.117429 7 6 0 -2.511499 -1.104390 0.108919 8 6 0 2.748255 -0.822804 -0.642130 9 6 0 -7.633664 2.579482 -0.317487 10 6 0 -8.838020 3.309600 -0.399414 11 6 0 -7.767708 1.210585 -0.065476 12 6 0 -3.946469 -1.573162 0.046408 13 6 0 3.441414 0.172646 0.255137 14 6 0 -4.523348 -1.576194 -1.375020 15 6 0 3.799669 1.483314 -0.473619 16 6 0 -6.039559 -1.517746 -1.085375 17 6 0 4.933452 2.006464 0.424508 18 6 0 -6.100816 -0.666132 0.203328 19 6 0 5.653178 0.698346 0.839379 20 6 0 9.080806 1.058971 -0.570574 21 6 0 10.156269 2.038924 -0.287040 22 7 0 -8.861258 4.640550 -0.666611 23 7 0 11.318102 1.874363 -1.014230 24 7 0 -10.004305 2.660828 -0.230975 25 7 0 -8.909699 0.530467 0.097883 26 7 0 -6.302699 2.944042 -0.419091 27 7 0 -6.474085 0.725830 -0.021480 28 7 0 6.827922 0.415554 -0.002016 29 8 0 -4.141475 -2.770855 -2.046061 30 8 0 2.735578 2.377249 -0.655655 31 8 0 -6.502219 -2.815797 -0.778321 32 8 0 4.281249 2.619639 1.531625 33 8 0 -0.413708 -1.381921 3.348084 34 8 0 1.442236 -4.316626 0.046957 35 8 0 10.060569 2.931080 0.556506 36 8 0 0.249132 0.035421 1.275499 37 8 0 0.308202 -2.465883 -1.418614 38 8 0 -4.797361 -0.685752 0.777377 39 8 0 4.707571 -0.343710 0.706768 40 8 0 -2.028919 -1.279661 1.465146 41 8 0 2.370866 -1.990182 0.135475 42 8 0 0.133841 -2.577658 1.195992 43 15 0 -0.461050 -1.157223 1.767934 44 15 0 1.024445 -2.779851 -0.161935 45 1 0 -10.941494 0.864120 0.128211 46 1 0 -4.577361 1.720764 -0.213723 47 1 0 10.168270 -0.644149 -1.353452 48 1 0 9.385937 0.310849 -2.596701 49 1 0 8.078198 -1.913596 -2.089615 50 1 0 6.101266 -1.404697 -0.747508 51 1 0 7.861563 2.049959 0.824358 52 1 0 -1.907402 -1.698654 -0.585683 53 1 0 -2.433388 -0.044138 -0.151987 54 1 0 3.412493 -1.158382 -1.444844 55 1 0 1.860892 -0.351843 -1.070071 56 1 0 -4.015906 -2.590337 0.455435 57 1 0 2.798873 0.385810 1.116560 58 1 0 -4.190812 -0.686365 -1.925260 59 1 0 4.201408 1.256307 -1.467942 60 1 0 -6.625731 -1.060769 -1.894200 61 1 0 5.599034 2.707287 -0.090571 62 1 0 -6.843287 -1.095245 0.882416 63 1 0 5.977932 0.760664 1.888426 64 1 0 -9.734883 5.129149 -0.537622 65 1 0 -8.000343 5.163231 -0.606555 66 1 0 11.982535 2.632685 -0.938583 67 1 0 11.308990 1.371385 -1.889688 68 1 0 -4.123772 -2.603401 -3.000521 69 1 0 2.550853 2.758478 0.221337 70 1 0 -5.955065 -3.424475 -1.309557 71 1 0 4.927847 3.131837 2.039678 72 1 0 -0.903970 -2.167777 3.642114 73 1 0 1.170060 -4.836464 -0.726694 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1406938 0.0202665 0.0187078 726 basis functions, 1396 primitive gaussians, 726 cartesian basis functions 173 alpha electrons 173 beta electrons nuclear repulsion energy 5858.8939980761 Hartrees. NAtoms= 73 NActive= 73 NUniq= 73 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 1.94D+04 ExpMxC= 2.91D+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) = -2936.89762045 A.U. after 12 cycles Convg = 0.5131D-08 -V/T = 2.0078 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000728292 RMS 0.000149663 Step number 29 out of a maximum of 421 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.23D+00 RLast= 2.06D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00186 0.00261 0.00287 0.00333 0.00383 Eigenvalues --- 0.00474 0.00600 0.00760 0.00952 0.01081 Eigenvalues --- 0.01252 0.01387 0.01410 0.01601 0.01835 Eigenvalues --- 0.01875 0.01924 0.01987 0.02107 0.02114 Eigenvalues --- 0.02194 0.02237 0.02274 0.02328 0.02357 Eigenvalues --- 0.02359 0.02387 0.02504 0.02527 0.02589 Eigenvalues --- 0.02608 0.02721 0.02864 0.02885 0.03079 Eigenvalues --- 0.03182 0.03227 0.03251 0.03665 0.03744 Eigenvalues --- 0.03755 0.03927 0.04315 0.04388 0.04400 Eigenvalues --- 0.04547 0.04776 0.04897 0.05061 0.05082 Eigenvalues --- 0.05140 0.05290 0.05312 0.05406 0.05502 Eigenvalues --- 0.05584 0.05648 0.05671 0.05749 0.05792 Eigenvalues --- 0.05811 0.05886 0.05937 0.05989 0.05990 Eigenvalues --- 0.06232 0.06509 0.06951 0.07129 0.07241 Eigenvalues --- 0.07852 0.07927 0.08274 0.08330 0.09892 Eigenvalues --- 0.09953 0.10197 0.11117 0.11674 0.11736 Eigenvalues --- 0.12763 0.13260 0.13814 0.13877 0.14300 Eigenvalues --- 0.14669 0.15182 0.15519 0.15632 0.15889 Eigenvalues --- 0.15905 0.15956 0.15974 0.15996 0.16000 Eigenvalues --- 0.16001 0.16001 0.16004 0.16006 0.16025 Eigenvalues --- 0.16044 0.16057 0.16198 0.16399 0.16618 Eigenvalues --- 0.17063 0.17207 0.17597 0.17841 0.18929 Eigenvalues --- 0.19752 0.19982 0.20192 0.21658 0.21798 Eigenvalues --- 0.21945 0.22080 0.22272 0.22727 0.23341 Eigenvalues --- 0.23371 0.23615 0.23629 0.23829 0.24853 Eigenvalues --- 0.24946 0.24977 0.24986 0.25000 0.25011 Eigenvalues --- 0.25039 0.25068 0.25336 0.25504 0.25639 Eigenvalues --- 0.26061 0.27371 0.27688 0.27866 0.28224 Eigenvalues --- 0.28440 0.28574 0.31115 0.33653 0.33857 Eigenvalues --- 0.34031 0.34150 0.34164 0.34217 0.34225 Eigenvalues --- 0.34246 0.34280 0.34300 0.34346 0.34369 Eigenvalues --- 0.34504 0.34519 0.34753 0.37082 0.37434 Eigenvalues --- 0.37872 0.38346 0.39154 0.39804 0.39894 Eigenvalues --- 0.40468 0.40879 0.41080 0.41639 0.41713 Eigenvalues --- 0.43088 0.43217 0.44038 0.44518 0.48400 Eigenvalues --- 0.48470 0.49424 0.49539 0.50274 0.50436 Eigenvalues --- 0.50679 0.51109 0.51289 0.51434 0.51456 Eigenvalues --- 0.51888 0.51977 0.53138 0.53438 0.54961 Eigenvalues --- 0.55530 0.55857 0.56334 0.56678 0.57333 Eigenvalues --- 0.59219 0.61048 0.61160 0.61198 0.63544 Eigenvalues --- 0.65444 0.69298 0.71742 0.76869 0.79059 Eigenvalues --- 0.90099 0.94601 0.95032 0.95572 0.98805 Eigenvalues --- 0.99421 0.99443 1.005881000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.384 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.77728 -0.81691 -0.19067 0.23030 Cosine: 0.861 > 0.500 Length: 1.121 GDIIS step was calculated using 4 of the last 29 vectors. Iteration 1 RMS(Cart)= 0.06896366 RMS(Int)= 0.00053890 Iteration 2 RMS(Cart)= 0.00179031 RMS(Int)= 0.00001843 Iteration 3 RMS(Cart)= 0.00000096 RMS(Int)= 0.00001843 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.53850 -0.00002 0.00018 0.00006 0.00024 2.53874 R2 2.52643 -0.00002 -0.00005 0.00013 0.00008 2.52650 R3 2.05567 0.00017 -0.00040 0.00005 -0.00035 2.05532 R4 2.47874 -0.00018 -0.00008 0.00013 0.00005 2.47879 R5 2.61698 0.00022 0.00025 0.00026 0.00051 2.61748 R6 2.04064 0.00022 -0.00054 0.00002 -0.00051 2.04013 R7 2.85798 0.00016 -0.00018 0.00015 -0.00003 2.85795 R8 2.87122 0.00015 0.00014 0.00011 0.00025 2.87147 R9 2.08444 0.00001 -0.00000 0.00003 0.00002 2.08446 R10 2.09351 -0.00004 -0.00006 -0.00005 -0.00012 2.09339 R11 2.53147 -0.00003 0.00025 0.00009 0.00035 2.53182 R12 2.05146 0.00027 -0.00081 -0.00004 -0.00085 2.05060 R13 2.64913 -0.00007 -0.00191 -0.00068 -0.00259 2.64655 R14 2.04147 0.00030 -0.00042 0.00013 -0.00029 2.04118 R15 2.55592 0.00003 0.00008 0.00008 0.00016 2.55608 R16 2.59640 0.00009 -0.00002 0.00003 0.00001 2.59641 R17 2.05136 0.00022 -0.00080 -0.00011 -0.00091 2.05045 R18 2.85517 0.00003 -0.00037 -0.00031 -0.00068 2.85449 R19 2.74040 0.00031 0.00010 0.00092 0.00102 2.74142 R20 2.07057 0.00000 -0.00014 -0.00038 -0.00051 2.07006 R21 2.06863 -0.00004 -0.00003 -0.00007 -0.00010 2.06853 R22 2.85122 -0.00006 0.00029 -0.00085 -0.00056 2.85065 R23 2.74490 0.00065 0.00149 0.00129 0.00278 2.74768 R24 2.06852 -0.00002 -0.00044 0.00006 -0.00038 2.06813 R25 2.06348 0.00002 -0.00003 -0.00024 -0.00027 2.06321 R26 2.66596 -0.00003 0.00014 -0.00013 0.00001 2.66597 R27 2.64248 -0.00003 0.00044 0.00000 0.00045 2.64293 R28 2.61486 0.00026 -0.00063 -0.00013 -0.00076 2.61410 R29 2.56569 0.00023 0.00084 0.00025 0.00109 2.56678 R30 2.54201 -0.00006 -0.00034 -0.00005 -0.00039 2.54163 R31 2.53067 -0.00004 0.00009 0.00031 0.00040 2.53107 R32 2.61192 0.00013 -0.00041 -0.00022 -0.00063 2.61129 R33 2.89890 0.00009 0.00042 0.00012 0.00054 2.89944 R34 2.70292 -0.00022 0.00112 0.00086 0.00198 2.70490 R35 2.07592 -0.00012 -0.00013 -0.00046 -0.00060 2.07533 R36 2.91366 -0.00005 0.00106 -0.00014 0.00095 2.91462 R37 2.72130 0.00024 0.00254 0.00044 0.00300 2.72431 R38 2.07039 0.00003 -0.00114 0.00017 -0.00098 2.06942 R39 2.91913 -0.00030 -0.00193 -0.00254 -0.00447 2.91465 R40 2.68802 -0.00015 -0.00057 -0.00040 -0.00097 2.68705 R41 2.07452 0.00015 0.00027 0.00024 0.00050 2.07502 R42 2.90661 -0.00004 -0.00120 -0.00029 -0.00149 2.90512 R43 2.64868 -0.00030 -0.00017 -0.00043 -0.00060 2.64808 R44 2.07147 0.00014 -0.00002 0.00015 0.00014 2.07161 R45 2.92130 -0.00032 -0.00117 -0.00147 -0.00264 2.91865 R46 2.66798 -0.00003 0.00213 0.00151 0.00364 2.67162 R47 2.07580 0.00004 -0.00033 -0.00030 -0.00063 2.07517 R48 2.92834 -0.00025 -0.00099 -0.00008 -0.00111 2.92724 R49 2.69049 0.00017 0.00032 0.00029 0.00062 2.69111 R50 2.06962 0.00002 -0.00011 0.00001 -0.00010 2.06952 R51 2.75630 -0.00009 -0.00082 0.00050 -0.00033 2.75597 R52 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-0.00045 -0.00165 -0.00209 -0.01148 D80 3.13010 -0.00000 0.00116 0.00092 0.00208 3.13218 D81 0.00654 -0.00000 0.00131 -0.00079 0.00052 0.00706 D82 -3.12980 0.00004 0.00201 0.00225 0.00426 -3.12554 D83 -3.13331 -0.00001 -0.00002 -0.00291 -0.00293 -3.13624 D84 0.01353 0.00002 0.00068 0.00013 0.00081 0.01434 D85 -2.75883 0.00005 0.00151 -0.00281 -0.00130 -2.76013 D86 1.44469 0.00016 -0.00147 -0.00078 -0.00225 1.44245 D87 -0.70269 -0.00005 0.00086 -0.00500 -0.00414 -0.70683 D88 -0.65609 0.00001 0.00052 -0.00183 -0.00130 -0.65739 D89 -2.73575 0.00013 -0.00245 0.00020 -0.00225 -2.73800 D90 1.40005 -0.00008 -0.00012 -0.00402 -0.00414 1.39591 D91 1.39865 -0.00001 0.00074 -0.00366 -0.00292 1.39573 D92 -0.68102 0.00011 -0.00223 -0.00163 -0.00386 -0.68488 D93 -2.82840 -0.00010 0.00009 -0.00585 -0.00575 -2.83415 D94 2.61608 -0.00007 -0.00168 -0.00704 -0.00873 2.60735 D95 0.48147 -0.00001 0.00036 -0.00784 -0.00749 0.47398 D96 -1.55342 -0.00004 -0.00127 -0.00702 -0.00829 -1.56171 D97 -2.75339 -0.00001 0.00018 -0.00049 -0.00030 -2.75368 D98 1.36511 -0.00005 0.00051 -0.00072 -0.00022 1.36489 D99 -0.74470 -0.00008 0.00186 -0.00013 0.00172 -0.74298 D100 -0.65464 0.00006 0.00308 -0.00008 0.00301 -0.65162 D101 -2.81933 0.00002 0.00340 -0.00032 0.00309 -2.81623 D102 1.35405 -0.00000 0.00475 0.00027 0.00503 1.35908 D103 1.40089 0.00006 0.00129 -0.00073 0.00057 1.40145 D104 -0.76380 0.00001 0.00161 -0.00096 0.00065 -0.76316 D105 -2.87361 -0.00001 0.00296 -0.00037 0.00258 -2.87103 D106 2.54650 0.00007 -0.01187 -0.00215 -0.01402 2.53249 D107 0.42437 -0.00009 -0.01288 -0.00272 -0.01562 0.40876 D108 -1.63383 -0.00005 -0.01261 -0.00243 -0.01504 -1.64887 D109 0.58030 -0.00003 -0.00043 0.00974 0.00931 0.58961 D110 -1.41863 -0.00001 0.00609 0.01061 0.01670 -1.40193 D111 2.67872 -0.00002 0.00551 0.01138 0.01689 2.69561 D112 2.62433 0.00006 0.00211 0.00881 0.01091 2.63524 D113 0.62540 0.00008 0.00863 0.00968 0.01831 0.64371 D114 -1.56044 0.00006 0.00805 0.01045 0.01850 -1.54194 D115 -1.46672 0.00004 0.00152 0.01166 0.01318 -1.45354 D116 2.81753 0.00006 0.00804 0.01253 0.02058 2.83811 D117 0.63169 0.00004 0.00747 0.01330 0.02077 0.65246 D118 -2.67641 -0.00009 -0.00467 -0.00403 -0.00871 -2.68512 D119 1.65282 0.00001 -0.00658 -0.00164 -0.00822 1.64460 D120 -0.53794 0.00009 -0.00699 -0.00213 -0.00912 -0.54705 D121 0.63170 0.00004 0.00705 0.00228 0.00931 0.64101 D122 -1.40516 -0.00002 0.00919 0.00219 0.01137 -1.39379 D123 2.74777 0.00003 0.00845 0.00137 0.00979 2.75756 D124 2.80291 -0.00016 0.00548 0.00082 0.00629 2.80920 D125 0.76606 -0.00022 0.00762 0.00073 0.00835 0.77440 D126 -1.36420 -0.00017 0.00688 -0.00010 0.00677 -1.35743 D127 -1.38328 0.00003 0.00730 0.00215 0.00945 -1.37383 D128 2.86305 -0.00003 0.00944 0.00206 0.01151 2.87455 D129 0.73279 0.00002 0.00870 0.00123 0.00993 0.74272 D130 1.27279 0.00003 -0.00341 -0.00136 -0.00478 1.26801 D131 -0.75614 0.00001 -0.00197 -0.00058 -0.00254 -0.75868 D132 -2.87480 -0.00003 -0.00493 -0.00197 -0.00689 -2.88170 D133 1.76306 -0.00017 0.00283 -0.01952 -0.01669 1.74637 D134 -0.32045 -0.00004 0.00095 -0.01465 -0.01370 -0.33415 D135 -2.42735 -0.00010 0.00407 -0.01524 -0.01117 -2.43852 D136 -2.50933 -0.00005 -0.00037 -0.02076 -0.02113 -2.53046 D137 1.69035 0.00008 -0.00225 -0.01589 -0.01815 1.67220 D138 -0.41655 0.00002 0.00087 -0.01648 -0.01561 -0.43216 D139 -0.36362 -0.00006 -0.00099 -0.02073 -0.02173 -0.38535 D140 -2.44713 0.00007 -0.00287 -0.01586 -0.01874 -2.46587 D141 1.72916 0.00001 0.00025 -0.01645 -0.01621 1.71295 D142 -0.57118 -0.00007 -0.02165 -0.01256 -0.03420 -0.60539 D143 -2.50454 -0.00016 -0.02004 -0.01091 -0.03094 -2.53548 D144 1.63572 -0.00015 -0.02109 -0.01235 -0.03345 1.60227 D145 1.69140 0.00009 -0.01301 -0.00253 -0.01554 1.67585 D146 -0.40849 -0.00002 -0.01478 -0.00407 -0.01886 -0.42735 D147 -2.47467 -0.00001 -0.01525 -0.00311 -0.01835 -2.49302 D148 -2.63661 0.00011 -0.01372 -0.00272 -0.01644 -2.65306 D149 1.54669 0.00000 -0.01549 -0.00426 -0.01976 1.52693 D150 -0.51949 0.00001 -0.01596 -0.00330 -0.01925 -0.53874 D151 -0.43003 0.00006 -0.01510 -0.00249 -0.01758 -0.44762 D152 -2.52991 -0.00005 -0.01687 -0.00403 -0.02090 -2.55081 D153 1.68709 -0.00004 -0.01734 -0.00307 -0.02039 1.66670 D154 -2.93416 0.00003 0.00972 0.00354 0.01322 -2.92094 D155 1.42735 0.00003 0.01115 0.00425 0.01545 1.44280 D156 -0.78824 0.00006 0.01186 0.00455 0.01641 -0.77183 D157 -1.60754 -0.00006 -0.01046 -0.03262 -0.04306 -1.65061 D158 1.52757 -0.00011 -0.01133 -0.03636 -0.04767 1.47990 D159 0.46566 -0.00011 -0.00937 -0.03658 -0.04597 0.41969 D160 -2.68241 -0.00016 -0.01024 -0.04032 -0.05058 -2.73299 D161 2.56404 -0.00003 -0.01039 -0.03426 -0.04466 2.51938 D162 -0.58403 -0.00008 -0.01126 -0.03800 -0.04927 -0.63330 D163 -0.09708 -0.00000 -0.00113 0.01406 0.01292 -0.08416 D164 -2.24707 0.00022 -0.00471 0.01923 0.01452 -2.23256 D165 1.98438 0.00004 -0.00472 0.01427 0.00954 1.99391 D166 -2.07771 0.00008 0.00773 0.01513 0.02290 -2.05480 D167 1.21291 0.00012 0.00592 0.01558 0.02155 1.23446 D168 -0.00985 0.00015 0.00705 0.01633 0.02334 0.01349 D169 -3.00242 0.00019 0.00524 0.01678 0.02198 -2.98043 D170 2.07365 0.00007 0.00758 0.01450 0.02207 2.09572 D171 -0.91891 0.00011 0.00577 0.01494 0.02072 -0.89820 D172 -0.00811 0.00006 0.01720 0.00430 0.02149 0.01338 D173 -2.13610 0.00014 0.01898 0.00296 0.02193 -2.11417 D174 2.06907 0.00020 0.01936 0.00477 0.02411 2.09318 D175 0.02556 -0.00014 -0.00571 -0.00582 -0.01154 0.01402 D176 -3.08733 -0.00011 -0.00634 -0.00537 -0.01170 -3.09903 D177 -3.11888 -0.00015 -0.00444 -0.00581 -0.01025 -3.12913 D178 0.05141 -0.00012 -0.00507 -0.00535 -0.01042 0.04100 D179 2.96267 0.00013 0.00111 -0.00145 -0.00037 2.96230 D180 0.38218 -0.00021 -0.00777 0.00222 -0.00552 0.37666 D181 -0.20676 0.00010 0.00173 -0.00189 -0.00019 -0.20695 D182 -2.78726 -0.00024 -0.00715 0.00178 -0.00534 -2.79259 D183 3.12415 -0.00018 -0.00391 -0.00764 -0.01155 3.11260 D184 0.86792 -0.00027 -0.00291 -0.00726 -0.01018 0.85774 D185 -0.98488 0.00004 -0.00298 -0.01062 -0.01360 -0.99847 D186 0.02413 0.00004 -0.00815 -0.00691 -0.01505 0.00908 D187 -2.24928 -0.00020 -0.00735 -0.00550 -0.01285 -2.26214 D188 2.16826 0.00007 -0.00949 -0.00585 -0.01534 2.15292 D189 3.11870 -0.00028 -0.00927 -0.01294 -0.02222 3.09648 D190 0.89113 -0.00030 -0.00959 -0.01187 -0.02147 0.86966 D191 -1.32005 -0.00017 -0.00782 -0.01479 -0.02260 -1.34265 D192 2.47044 0.00031 0.01249 0.00956 0.02204 2.49249 D193 0.21357 0.00026 0.01597 0.01093 0.02690 0.24047 D194 -2.01938 0.00023 0.01368 0.01027 0.02395 -1.99543 D195 -2.56996 0.00024 0.00571 -0.02544 -0.01970 -2.58966 D196 -0.38026 0.00028 0.00748 -0.02819 -0.02072 -0.40098 D197 1.87410 0.00008 0.00527 -0.02478 -0.01952 1.85459 D198 2.98441 0.00033 0.00301 0.03221 0.03522 3.01963 D199 -1.13540 0.00036 0.00005 0.03310 0.03315 -1.10225 D200 1.13036 0.00057 0.00343 0.03353 0.03696 1.16732 Item Value Threshold Converged? Maximum Force 0.000728 0.002500 YES RMS Force 0.000150 0.001667 YES Maximum Displacement 0.321495 0.010000 NO RMS Displacement 0.068180 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H29N7O14P2)] Deg. of freedom 213 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -9.930185 1.398729 -0.097517 2 6 0 -5.599898 1.835071 -0.147938 3 6 0 9.200340 0.037126 -1.652091 4 6 0 8.006226 -0.890666 -1.629155 5 6 0 6.918927 -0.679028 -0.875497 6 6 0 7.903115 1.239008 0.123247 7 6 0 -2.512308 -1.123786 0.115755 8 6 0 2.752795 -0.859329 -0.656873 9 6 0 -7.567878 2.618282 -0.303139 10 6 0 -8.760329 3.361569 -0.429095 11 6 0 -7.727282 1.248585 -0.069604 12 6 0 -3.951225 -1.580601 0.065253 13 6 0 3.433239 0.115477 0.271742 14 6 0 -4.542402 -1.566138 -1.350527 15 6 0 3.766419 1.456985 -0.412497 16 6 0 -6.052355 -1.500244 -1.042953 17 6 0 4.894387 1.965885 0.499679 18 6 0 -6.094560 -0.649802 0.245612 19 6 0 5.643083 0.656558 0.852667 20 6 0 9.044829 1.113773 -0.591159 21 6 0 10.118598 2.082489 -0.271977 22 7 0 -8.759541 4.695132 -0.687059 23 7 0 11.274336 1.959160 -1.014504 24 7 0 -9.939311 2.724125 -0.316784 25 7 0 -8.882471 0.579064 0.036384 26 7 0 -6.230251 2.968397 -0.345010 27 7 0 -6.442283 0.749006 0.023477 28 7 0 6.805048 0.426203 -0.022927 29 8 0 -4.175939 -2.755081 -2.039001 30 8 0 2.684826 2.336043 -0.557643 31 8 0 -6.513771 -2.797297 -0.721282 32 8 0 4.237392 2.514989 1.637585 33 8 0 -0.388041 -1.437375 3.333899 34 8 0 1.415971 -4.358618 -0.030190 35 8 0 10.027134 2.933940 0.613854 36 8 0 0.261163 -0.011383 1.263758 37 8 0 0.282459 -2.465999 -1.436881 38 8 0 -4.788474 -0.692310 0.812767 39 8 0 4.710295 -0.394201 0.704969 40 8 0 -2.013097 -1.329958 1.462159 41 8 0 2.382328 -2.053121 0.085931 42 8 0 0.154437 -2.623301 1.177535 43 15 0 -0.443771 -1.207134 1.755800 44 15 0 1.017188 -2.812621 -0.199386 45 1 0 -10.910389 0.934571 -0.015700 46 1 0 -4.528263 1.722280 -0.081648 47 1 0 10.127439 -0.536752 -1.485151 48 1 0 9.318961 0.480789 -2.660187 49 1 0 8.032881 -1.778513 -2.252478 50 1 0 6.074804 -1.352624 -0.854545 51 1 0 7.842746 2.018964 0.875150 52 1 0 -1.922353 -1.710110 -0.597082 53 1 0 -2.429448 -0.059463 -0.126196 54 1 0 3.422178 -1.169175 -1.465360 55 1 0 1.863089 -0.384584 -1.075301 56 1 0 -4.025529 -2.599649 0.467865 57 1 0 2.790757 0.287323 1.141743 58 1 0 -4.210204 -0.670980 -1.892801 59 1 0 4.165680 1.271114 -1.416391 60 1 0 -6.648291 -1.047160 -1.846363 61 1 0 5.542279 2.702740 0.013241 62 1 0 -6.839732 -1.070476 0.927182 63 1 0 5.991657 0.684588 1.895145 64 1 0 -9.634610 5.188129 -0.588246 65 1 0 -7.900089 5.210639 -0.571981 66 1 0 11.935547 2.716266 -0.908369 67 1 0 11.264125 1.494935 -1.910804 68 1 0 -4.175472 -2.577832 -2.991769 69 1 0 2.493946 2.679786 0.333392 70 1 0 -5.996490 -3.408048 -1.278785 71 1 0 4.874551 3.028609 2.155856 72 1 0 -0.883187 -2.219049 3.628783 73 1 0 1.108806 -4.857888 -0.803729 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1386681 0.0204368 0.0188316 726 basis functions, 1396 primitive gaussians, 726 cartesian basis functions 173 alpha electrons 173 beta electrons nuclear repulsion energy 5866.4050889590 Hartrees. NAtoms= 73 NActive= 73 NUniq= 73 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 1.94D+04 ExpMxC= 2.91D+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) = -2936.89777062 A.U. after 12 cycles Convg = 0.2965D-08 -V/T = 2.0078 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001135797 RMS 0.000204119 Step number 30 out of a maximum of 421 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.29D+00 RLast= 2.29D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00141 0.00253 0.00282 0.00337 0.00394 Eigenvalues --- 0.00475 0.00594 0.00762 0.00877 0.00996 Eigenvalues --- 0.01253 0.01394 0.01422 0.01628 0.01836 Eigenvalues --- 0.01880 0.01920 0.01989 0.02095 0.02108 Eigenvalues --- 0.02194 0.02236 0.02271 0.02324 0.02352 Eigenvalues --- 0.02360 0.02389 0.02499 0.02523 0.02590 Eigenvalues --- 0.02620 0.02722 0.02879 0.02896 0.03079 Eigenvalues --- 0.03188 0.03236 0.03333 0.03672 0.03759 Eigenvalues --- 0.03769 0.03872 0.04316 0.04360 0.04419 Eigenvalues --- 0.04536 0.04800 0.04899 0.05042 0.05082 Eigenvalues --- 0.05118 0.05264 0.05299 0.05405 0.05504 Eigenvalues --- 0.05594 0.05646 0.05663 0.05754 0.05790 Eigenvalues --- 0.05811 0.05874 0.05926 0.05993 0.06003 Eigenvalues --- 0.06225 0.06538 0.07060 0.07134 0.07271 Eigenvalues --- 0.07853 0.07926 0.08252 0.08387 0.09869 Eigenvalues --- 0.09957 0.10171 0.11120 0.11685 0.11745 Eigenvalues --- 0.12741 0.13284 0.13799 0.13895 0.14325 Eigenvalues --- 0.14710 0.15148 0.15540 0.15759 0.15882 Eigenvalues --- 0.15914 0.15956 0.15991 0.15998 0.16000 Eigenvalues --- 0.16000 0.16001 0.16004 0.16017 0.16023 Eigenvalues --- 0.16031 0.16074 0.16205 0.16396 0.16613 Eigenvalues --- 0.17036 0.17354 0.17811 0.18044 0.19028 Eigenvalues --- 0.19721 0.20025 0.20254 0.21668 0.21800 Eigenvalues --- 0.21979 0.22113 0.22252 0.22681 0.23362 Eigenvalues --- 0.23391 0.23617 0.23628 0.23909 0.24835 Eigenvalues --- 0.24945 0.24980 0.24995 0.25006 0.25025 Eigenvalues --- 0.25052 0.25110 0.25292 0.25450 0.25627 Eigenvalues --- 0.26262 0.27662 0.27743 0.28043 0.28215 Eigenvalues --- 0.28433 0.28658 0.30784 0.33714 0.33860 Eigenvalues --- 0.34029 0.34150 0.34164 0.34222 0.34228 Eigenvalues --- 0.34254 0.34281 0.34304 0.34343 0.34366 Eigenvalues --- 0.34503 0.34521 0.34752 0.37027 0.37338 Eigenvalues --- 0.37903 0.38431 0.39167 0.39826 0.40092 Eigenvalues --- 0.40476 0.41031 0.41496 0.41684 0.41963 Eigenvalues --- 0.43131 0.43217 0.44033 0.44516 0.48400 Eigenvalues --- 0.48519 0.49423 0.49541 0.50400 0.50582 Eigenvalues --- 0.50872 0.51156 0.51423 0.51437 0.51855 Eigenvalues --- 0.51958 0.52209 0.53158 0.53437 0.55302 Eigenvalues --- 0.55527 0.55897 0.56653 0.56793 0.57629 Eigenvalues --- 0.59241 0.61047 0.61163 0.61200 0.63733 Eigenvalues --- 0.65389 0.71536 0.73607 0.76871 0.81529 Eigenvalues --- 0.90070 0.94634 0.95460 0.95956 0.98809 Eigenvalues --- 0.99421 0.99713 1.013831000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.500 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.33079 -0.15116 -0.26972 0.06041 -0.54213 DIIS coeff's: 0.57182 Cosine: 0.632 > 0.500 Length: 1.247 GDIIS step was calculated using 6 of the last 30 vectors. Iteration 1 RMS(Cart)= 0.06543793 RMS(Int)= 0.00042119 Iteration 2 RMS(Cart)= 0.00182543 RMS(Int)= 0.00002486 Iteration 3 RMS(Cart)= 0.00000097 RMS(Int)= 0.00002486 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.53874 -0.00011 0.00014 -0.00005 0.00009 2.53883 R2 2.52650 -0.00008 0.00001 0.00002 0.00003 2.52653 R3 2.05532 0.00028 -0.00025 0.00011 -0.00014 2.05518 R4 2.47879 -0.00013 -0.00011 0.00015 0.00004 2.47883 R5 2.61748 0.00019 0.00031 0.00022 0.00052 2.61801 R6 2.04013 0.00028 -0.00023 -0.00015 -0.00038 2.03975 R7 2.85795 0.00030 -0.00006 0.00044 0.00037 2.85832 R8 2.87147 0.00016 0.00018 0.00002 0.00020 2.87167 R9 2.08446 0.00005 0.00001 0.00007 0.00008 2.08454 R10 2.09339 -0.00004 -0.00010 -0.00008 -0.00018 2.09321 R11 2.53182 -0.00006 0.00019 0.00012 0.00032 2.53213 R12 2.05060 0.00055 -0.00056 0.00021 -0.00036 2.05025 R13 2.64655 0.00063 -0.00162 -0.00001 -0.00163 2.64492 R14 2.04118 0.00049 -0.00024 0.00024 0.00001 2.04119 R15 2.55608 -0.00005 0.00009 -0.00014 -0.00005 2.55603 R16 2.59641 0.00004 0.00004 -0.00019 -0.00014 2.59627 R17 2.05045 0.00053 -0.00059 0.00020 -0.00039 2.05006 R18 2.85449 0.00024 -0.00038 0.00019 -0.00019 2.85431 R19 2.74142 0.00020 0.00032 0.00066 0.00099 2.74241 R20 2.07006 0.00012 -0.00021 -0.00011 -0.00032 2.06974 R21 2.06853 -0.00007 -0.00005 -0.00010 -0.00015 2.06838 R22 2.85065 0.00010 0.00009 0.00024 0.00032 2.85098 R23 2.74768 0.00040 0.00171 0.00082 0.00253 2.75021 R24 2.06813 -0.00000 -0.00034 -0.00013 -0.00047 2.06766 R25 2.06321 0.00009 -0.00007 0.00011 0.00004 2.06326 R26 2.66597 -0.00008 0.00003 -0.00011 -0.00008 2.66589 R27 2.64293 -0.00007 0.00027 0.00013 0.00040 2.64332 R28 2.61410 0.00039 -0.00038 -0.00009 -0.00047 2.61363 R29 2.56678 0.00018 0.00087 0.00029 0.00116 2.56795 R30 2.54163 0.00001 -0.00030 0.00006 -0.00024 2.54139 R31 2.53107 -0.00017 0.00009 0.00014 0.00023 2.53130 R32 2.61129 0.00020 -0.00024 -0.00028 -0.00052 2.61076 R33 2.89944 0.00005 0.00049 0.00010 0.00059 2.90003 R34 2.70490 -0.00027 0.00072 0.00107 0.00178 2.70669 R35 2.07533 -0.00011 -0.00028 -0.00023 -0.00050 2.07482 R36 2.91462 -0.00012 0.00075 -0.00028 0.00049 2.91511 R37 2.72431 -0.00010 0.00214 -0.00004 0.00211 2.72642 R38 2.06942 0.00009 -0.00079 0.00004 -0.00075 2.06866 R39 2.91465 0.00040 -0.00232 0.00064 -0.00167 2.91298 R40 2.68705 -0.00000 -0.00056 -0.00010 -0.00066 2.68639 R41 2.07502 0.00009 0.00035 -0.00000 0.00035 2.07537 R42 2.90512 0.00008 -0.00089 0.00015 -0.00075 2.90437 R43 2.64808 -0.00018 -0.00051 0.00017 -0.00034 2.64774 R44 2.07161 0.00008 0.00013 -0.00003 0.00010 2.07171 R45 2.91865 -0.00027 -0.00117 -0.00134 -0.00251 2.91614 R46 2.67162 -0.00073 0.00194 -0.00008 0.00186 2.67348 R47 2.07517 0.00015 -0.00032 -0.00000 -0.00032 2.07485 R48 2.92724 -0.00027 -0.00114 0.00004 -0.00112 2.92611 R49 2.69111 0.00018 0.00040 0.00003 0.00043 2.69154 R50 2.06952 0.00005 -0.00007 0.00002 -0.00005 2.06948 R51 2.75597 0.00042 -0.00089 0.00146 0.00056 2.75653 R52 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0.00038 -0.00060 -0.01208 D80 3.13218 -0.00006 0.00037 -0.00016 0.00021 3.13239 D81 0.00706 -0.00005 0.00023 -0.00092 -0.00070 0.00637 D82 -3.12554 -0.00004 0.00369 -0.00196 0.00173 -3.12381 D83 -3.13624 0.00001 -0.00089 -0.00047 -0.00137 -3.13760 D84 0.01434 0.00001 0.00257 -0.00151 0.00107 0.01541 D85 -2.76013 0.00007 0.00100 0.00106 0.00205 -2.75808 D86 1.44245 0.00011 -0.00062 0.00044 -0.00018 1.44226 D87 -0.70683 0.00003 -0.00061 0.00076 0.00015 -0.70667 D88 -0.65739 -0.00002 0.00039 0.00127 0.00166 -0.65573 D89 -2.73800 0.00002 -0.00123 0.00065 -0.00057 -2.73857 D90 1.39591 -0.00006 -0.00122 0.00098 -0.00024 1.39568 D91 1.39573 0.00001 0.00000 0.00064 0.00064 1.39637 D92 -0.68488 0.00005 -0.00162 0.00002 -0.00160 -0.68648 D93 -2.83415 -0.00002 -0.00161 0.00035 -0.00126 -2.83541 D94 2.60735 0.00014 -0.00299 -0.00520 -0.00819 2.59917 D95 0.47398 0.00002 -0.00174 -0.00622 -0.00796 0.46602 D96 -1.56171 0.00006 -0.00273 -0.00543 -0.00817 -1.56987 D97 -2.75368 0.00001 0.00173 -0.00267 -0.00093 -2.75462 D98 1.36489 -0.00005 0.00242 -0.00331 -0.00090 1.36399 D99 -0.74298 -0.00016 0.00343 -0.00357 -0.00014 -0.74312 D100 -0.65162 0.00005 0.00391 -0.00087 0.00305 -0.64857 D101 -2.81623 -0.00001 0.00459 -0.00150 0.00309 -2.81314 D102 1.35908 -0.00012 0.00561 -0.00176 0.00385 1.36293 D103 1.40145 0.00009 0.00263 -0.00183 0.00081 1.40226 D104 -0.76316 0.00003 0.00331 -0.00247 0.00084 -0.76231 D105 -2.87103 -0.00008 0.00433 -0.00272 0.00160 -2.86943 D106 2.53249 0.00023 -0.01121 0.00395 -0.00726 2.52523 D107 0.40876 -0.00003 -0.01175 0.00165 -0.01011 0.39865 D108 -1.64887 0.00007 -0.01160 0.00290 -0.00870 -1.65757 D109 0.58961 0.00008 0.00141 0.00383 0.00525 0.59485 D110 -1.40193 -0.00003 0.00543 0.00491 0.01035 -1.39158 D111 2.69561 -0.00010 0.00619 0.00297 0.00915 2.70476 D112 2.63524 0.00013 0.00279 0.00482 0.00762 2.64286 D113 0.64371 0.00002 0.00681 0.00590 0.01272 0.65642 D114 -1.54194 -0.00005 0.00757 0.00396 0.01152 -1.53042 D115 -1.45354 0.00007 0.00360 0.00428 0.00788 -1.44566 D116 2.83811 -0.00004 0.00762 0.00536 0.01298 2.85109 D117 0.65246 -0.00011 0.00838 0.00341 0.01179 0.66425 D118 -2.68512 -0.00000 -0.01312 0.01318 0.00006 -2.68506 D119 1.64460 0.00007 -0.01375 0.01254 -0.00121 1.64339 D120 -0.54705 0.00012 -0.01409 0.01292 -0.00117 -0.54822 D121 0.64101 -0.00003 0.00472 -0.00027 0.00445 0.64546 D122 -1.39379 -0.00021 0.00604 -0.00109 0.00496 -1.38883 D123 2.75756 -0.00007 0.00523 -0.00109 0.00413 2.76169 D124 2.80920 -0.00007 0.00244 -0.00064 0.00179 2.81100 D125 0.77440 -0.00025 0.00376 -0.00146 0.00230 0.77671 D126 -1.35743 -0.00012 0.00295 -0.00146 0.00148 -1.35596 D127 -1.37383 -0.00003 0.00448 -0.00048 0.00400 -1.36984 D128 2.87455 -0.00021 0.00579 -0.00130 0.00451 2.87906 D129 0.74272 -0.00007 0.00499 -0.00130 0.00368 0.74639 D130 1.26801 -0.00010 -0.00145 -0.00396 -0.00542 1.26259 D131 -0.75868 -0.00021 0.00001 -0.00381 -0.00380 -0.76248 D132 -2.88170 -0.00006 -0.00272 -0.00342 -0.00614 -2.88784 D133 1.74637 -0.00001 -0.00275 -0.00763 -0.01038 1.73600 D134 -0.33415 -0.00013 -0.00237 -0.00739 -0.00976 -0.34391 D135 -2.43852 -0.00015 -0.00072 -0.00637 -0.00709 -2.44561 D136 -2.53046 0.00019 -0.00498 -0.00684 -0.01182 -2.54228 D137 1.67220 0.00007 -0.00461 -0.00660 -0.01120 1.66100 D138 -0.43216 0.00005 -0.00296 -0.00558 -0.00853 -0.44069 D139 -0.38535 0.00014 -0.00583 -0.00705 -0.01289 -0.39824 D140 -2.46587 0.00001 -0.00546 -0.00681 -0.01227 -2.47814 D141 1.71295 -0.00001 -0.00380 -0.00579 -0.00960 1.70335 D142 -0.60539 -0.00002 -0.01863 -0.00910 -0.02772 -0.63311 D143 -2.53548 0.00003 -0.01775 -0.00800 -0.02575 -2.56123 D144 1.60227 0.00008 -0.01884 -0.00739 -0.02623 1.57604 D145 1.67585 0.00008 -0.00932 0.00254 -0.00678 1.66907 D146 -0.42735 0.00007 -0.01168 0.00106 -0.01063 -0.43798 D147 -2.49302 0.00001 -0.01173 0.00058 -0.01115 -2.50417 D148 -2.65306 0.00007 -0.00944 0.00253 -0.00691 -2.65997 D149 1.52693 0.00006 -0.01180 0.00105 -0.01076 1.51617 D150 -0.53874 -0.00000 -0.01185 0.00057 -0.01128 -0.55003 D151 -0.44762 0.00008 -0.01074 0.00271 -0.00803 -0.45564 D152 -2.55081 0.00008 -0.01309 0.00122 -0.01187 -2.56269 D153 1.66670 0.00001 -0.01315 0.00075 -0.01239 1.65430 D154 -2.92094 -0.00000 0.00858 0.00456 0.01312 -2.90781 D155 1.44280 0.00003 0.00946 0.00432 0.01381 1.45661 D156 -0.77183 -0.00003 0.01050 0.00463 0.01513 -0.75670 D157 -1.65061 -0.00013 -0.00671 -0.04155 -0.04825 -1.69886 D158 1.47990 -0.00014 -0.01098 -0.04028 -0.05125 1.42865 D159 0.41969 -0.00010 -0.00732 -0.04218 -0.04951 0.37018 D160 -2.73299 -0.00011 -0.01160 -0.04090 -0.05251 -2.78550 D161 2.51938 -0.00008 -0.00718 -0.04214 -0.04933 2.47005 D162 -0.63330 -0.00008 -0.01146 -0.04087 -0.05233 -0.68563 D163 -0.08416 0.00009 0.00230 0.00862 0.01091 -0.07326 D164 -2.23256 0.00048 0.00145 0.01127 0.01271 -2.21984 D165 1.99391 0.00033 0.00009 0.00899 0.00908 2.00299 D166 -2.05480 0.00011 0.00959 0.01809 0.02771 -2.02710 D167 1.23446 0.00010 0.00965 0.01277 0.02244 1.25690 D168 0.01349 0.00016 0.00970 0.01901 0.02868 0.04217 D169 -2.98043 0.00014 0.00975 0.01368 0.02342 -2.95702 D170 2.09572 0.00015 0.00964 0.01880 0.02843 2.12416 D171 -0.89820 0.00014 0.00969 0.01348 0.02316 -0.87504 D172 0.01338 -0.00001 0.01458 -0.00164 0.01293 0.02631 D173 -2.11417 -0.00001 0.01542 -0.00191 0.01351 -2.10067 D174 2.09318 0.00004 0.01634 -0.00077 0.01555 2.10873 D175 0.01402 -0.00006 -0.00707 -0.00221 -0.00928 0.00474 D176 -3.09903 -0.00003 -0.00735 -0.00266 -0.01001 -3.10905 D177 -3.12913 -0.00006 -0.00593 -0.00180 -0.00774 -3.13687 D178 0.04100 -0.00003 -0.00621 -0.00226 -0.00847 0.03253 D179 2.96230 0.00017 0.00153 0.00071 0.00218 2.96448 D180 0.37666 -0.00020 -0.00788 -0.00110 -0.00892 0.36774 D181 -0.20695 0.00015 0.00181 0.00116 0.00291 -0.20405 D182 -2.79259 -0.00023 -0.00760 -0.00066 -0.00820 -2.80079 D183 3.11260 -0.00012 -0.00390 -0.00795 -0.01186 3.10074 D184 0.85774 -0.00031 -0.00294 -0.00757 -0.01051 0.84723 D185 -0.99847 0.00006 -0.00313 -0.01088 -0.01400 -1.01248 D186 0.00908 0.00009 -0.00847 -0.00515 -0.01361 -0.00453 D187 -2.26214 -0.00018 -0.00746 -0.00475 -0.01221 -2.27435 D188 2.15292 0.00002 -0.00991 -0.00423 -0.01414 2.13878 D189 3.09648 -0.00018 -0.00699 -0.01575 -0.02275 3.07373 D190 0.86966 -0.00024 -0.00635 -0.01551 -0.02187 0.84779 D191 -1.34265 -0.00012 -0.00568 -0.01716 -0.02282 -1.36547 D192 2.49249 0.00036 0.01441 0.00750 0.02191 2.51440 D193 0.24047 -0.00005 0.01767 0.00728 0.02494 0.26541 D194 -1.99543 0.00001 0.01529 0.00762 0.02292 -1.97251 D195 -2.58966 0.00027 0.00813 -0.02326 -0.01509 -2.60476 D196 -0.40098 0.00020 0.00884 -0.02532 -0.01649 -0.41747 D197 1.85459 0.00002 0.00777 -0.02331 -0.01556 1.83903 D198 3.01963 0.00009 0.00432 0.02808 0.03241 3.05204 D199 -1.10225 0.00037 0.00210 0.02954 0.03163 -1.07062 D200 1.16732 0.00046 0.00575 0.02907 0.03482 1.20214 Item Value Threshold Converged? Maximum Force 0.001136 0.002500 YES RMS Force 0.000204 0.001667 YES Maximum Displacement 0.301328 0.010000 NO RMS Displacement 0.064702 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H29N7O14P2)] Deg. of freedom 213 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -9.883967 1.466749 -0.170560 2 6 0 -5.549494 1.850957 -0.063988 3 6 0 9.177967 0.136909 -1.684450 4 6 0 7.989275 -0.798261 -1.701719 5 6 0 6.901526 -0.625733 -0.938505 6 6 0 7.876288 1.250401 0.144329 7 6 0 -2.517747 -1.153069 0.120356 8 6 0 2.757919 -0.902294 -0.702403 9 6 0 -7.500999 2.658608 -0.288321 10 6 0 -8.679337 3.415912 -0.456146 11 6 0 -7.685294 1.290516 -0.062575 12 6 0 -3.962260 -1.593759 0.096198 13 6 0 3.419125 0.064047 0.248957 14 6 0 -4.578428 -1.575086 -1.309176 15 6 0 3.734388 1.424998 -0.405309 16 6 0 -6.080650 -1.488679 -0.974459 17 6 0 4.848949 1.931515 0.523851 18 6 0 -6.088980 -0.628765 0.306871 19 6 0 5.619190 0.627734 0.847151 20 6 0 9.018102 1.163569 -0.575546 21 6 0 10.085894 2.123051 -0.214581 22 7 0 -8.654098 4.749740 -0.714745 23 7 0 11.245362 2.034608 -0.954737 24 7 0 -9.869008 2.792607 -0.386994 25 7 0 -8.851530 0.634576 -0.000022 26 7 0 -6.158666 2.991788 -0.283264 27 7 0 -6.411012 0.775120 0.076243 28 7 0 6.783013 0.438359 -0.037049 29 8 0 -4.238697 -2.768077 -2.003606 30 8 0 2.637779 2.287196 -0.536513 31 8 0 -6.550635 -2.777134 -0.627326 32 8 0 4.177773 2.439850 1.672656 33 8 0 -0.346131 -1.472826 3.306157 34 8 0 1.395042 -4.401719 -0.101695 35 8 0 9.986464 2.939890 0.702913 36 8 0 0.271076 -0.050972 1.224087 37 8 0 0.255246 -2.482220 -1.464159 38 8 0 -4.776574 -0.693770 0.856752 39 8 0 4.701916 -0.433583 0.682964 40 8 0 -1.993612 -1.379217 1.454588 41 8 0 2.394695 -2.114803 0.015879 42 8 0 0.180865 -2.662696 1.150138 43 15 0 -0.421544 -1.248796 1.728619 44 15 0 1.012175 -2.849611 -0.246037 45 1 0 -10.871952 1.014452 -0.124884 46 1 0 -4.482717 1.723564 0.040130 47 1 0 10.108641 -0.438578 -1.544925 48 1 0 9.292581 0.626827 -2.671262 49 1 0 8.020596 -1.657834 -2.362974 50 1 0 6.061246 -1.304405 -0.946031 51 1 0 7.811476 1.996000 0.929677 52 1 0 -1.948124 -1.738617 -0.609203 53 1 0 -2.428019 -0.087413 -0.112763 54 1 0 3.436758 -1.193775 -1.509495 55 1 0 1.866261 -0.431457 -1.121148 56 1 0 -4.041715 -2.610392 0.503183 57 1 0 2.769028 0.208005 1.117863 58 1 0 -4.244696 -0.684013 -1.857578 59 1 0 4.141083 1.267084 -1.411063 60 1 0 -6.687174 -1.038285 -1.771197 61 1 0 5.486313 2.691683 0.059954 62 1 0 -6.831665 -1.031294 1.002103 63 1 0 5.974064 0.638175 1.887499 64 1 0 -9.527525 5.250373 -0.642101 65 1 0 -7.796386 5.256428 -0.555770 66 1 0 11.903756 2.788487 -0.814975 67 1 0 11.246742 1.599574 -1.865429 68 1 0 -4.253982 -2.590223 -2.956114 69 1 0 2.433204 2.604720 0.361160 70 1 0 -6.069275 -3.398297 -1.204590 71 1 0 4.801255 2.961590 2.199261 72 1 0 -0.841807 -2.249787 3.611474 73 1 0 1.053670 -4.889338 -0.868091 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1368823 0.0206023 0.0189325 726 basis functions, 1396 primitive gaussians, 726 cartesian basis functions 173 alpha electrons 173 beta electrons nuclear repulsion energy 5872.3428405561 Hartrees. NAtoms= 73 NActive= 73 NUniq= 73 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 1.94D+04 ExpMxC= 2.91D+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) = -2936.89788187 A.U. after 12 cycles Convg = 0.2549D-08 -V/T = 2.0078 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001492360 RMS 0.000264532 Step number 31 out of a maximum of 421 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.27D+00 RLast= 2.16D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00076 0.00265 0.00285 0.00362 0.00399 Eigenvalues --- 0.00475 0.00596 0.00743 0.00805 0.00989 Eigenvalues --- 0.01257 0.01394 0.01420 0.01637 0.01837 Eigenvalues --- 0.01898 0.01923 0.01989 0.02103 0.02134 Eigenvalues --- 0.02193 0.02236 0.02269 0.02326 0.02351 Eigenvalues --- 0.02364 0.02391 0.02492 0.02527 0.02601 Eigenvalues --- 0.02658 0.02723 0.02883 0.02922 0.03100 Eigenvalues --- 0.03189 0.03245 0.03359 0.03680 0.03745 Eigenvalues --- 0.03798 0.03852 0.04311 0.04360 0.04453 Eigenvalues --- 0.04543 0.04810 0.04931 0.05029 0.05083 Eigenvalues --- 0.05210 0.05254 0.05299 0.05403 0.05508 Eigenvalues --- 0.05601 0.05646 0.05680 0.05770 0.05784 Eigenvalues --- 0.05832 0.05868 0.05916 0.05992 0.06003 Eigenvalues --- 0.06229 0.06539 0.07085 0.07135 0.07286 Eigenvalues --- 0.07854 0.07927 0.08251 0.08420 0.09858 Eigenvalues --- 0.09964 0.10181 0.11120 0.11677 0.11764 Eigenvalues --- 0.12782 0.13368 0.13786 0.13934 0.14320 Eigenvalues --- 0.14739 0.15177 0.15553 0.15762 0.15874 Eigenvalues --- 0.15937 0.15958 0.15992 0.15999 0.16000 Eigenvalues --- 0.16000 0.16004 0.16006 0.16015 0.16021 Eigenvalues --- 0.16030 0.16082 0.16205 0.16399 0.16636 Eigenvalues --- 0.17070 0.17412 0.17800 0.18130 0.19228 Eigenvalues --- 0.19709 0.20258 0.20260 0.21684 0.21799 Eigenvalues --- 0.21982 0.22161 0.22211 0.22693 0.23362 Eigenvalues --- 0.23396 0.23621 0.23634 0.23939 0.24873 Eigenvalues --- 0.24943 0.24983 0.24996 0.25005 0.25028 Eigenvalues --- 0.25055 0.25188 0.25415 0.25507 0.25639 Eigenvalues --- 0.26200 0.27667 0.27736 0.28068 0.28235 Eigenvalues --- 0.28457 0.28706 0.31060 0.33799 0.33864 Eigenvalues --- 0.34028 0.34151 0.34164 0.34223 0.34228 Eigenvalues --- 0.34250 0.34281 0.34311 0.34343 0.34391 Eigenvalues --- 0.34501 0.34521 0.34756 0.36969 0.37317 Eigenvalues --- 0.37894 0.38595 0.39240 0.39828 0.40141 Eigenvalues --- 0.40599 0.41032 0.41568 0.41691 0.42320 Eigenvalues --- 0.43213 0.43245 0.44031 0.44513 0.48401 Eigenvalues --- 0.48529 0.49417 0.49540 0.50404 0.50585 Eigenvalues --- 0.50914 0.51171 0.51426 0.51435 0.51871 Eigenvalues --- 0.51964 0.52583 0.53182 0.53438 0.55451 Eigenvalues --- 0.55522 0.55902 0.56599 0.56797 0.58064 Eigenvalues --- 0.59178 0.61047 0.61163 0.61207 0.63692 Eigenvalues --- 0.65382 0.71626 0.75158 0.76862 0.83088 Eigenvalues --- 0.89939 0.94478 0.95476 0.97126 0.98817 Eigenvalues --- 0.99413 0.99934 1.019121000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.320 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.17507 0.25984 -0.42430 -0.14279 0.16093 DIIS coeff's: -0.82373 0.76499 0.08371 -0.05374 Cosine: 0.528 > 0.500 Length: 1.234 GDIIS step was calculated using 9 of the last 31 vectors. Iteration 1 RMS(Cart)= 0.10100598 RMS(Int)= 0.00089500 Iteration 2 RMS(Cart)= 0.00346937 RMS(Int)= 0.00003276 Iteration 3 RMS(Cart)= 0.00000327 RMS(Int)= 0.00003274 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003274 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.53883 -0.00017 0.00013 -0.00009 0.00003 2.53886 R2 2.52653 -0.00008 0.00003 0.00006 0.00009 2.52662 R3 2.05518 0.00032 -0.00018 0.00012 -0.00006 2.05512 R4 2.47883 -0.00009 -0.00015 0.00020 0.00005 2.47888 R5 2.61801 0.00012 0.00045 0.00020 0.00065 2.61865 R6 2.03975 0.00034 -0.00014 -0.00020 -0.00035 2.03941 R7 2.85832 0.00032 0.00008 0.00052 0.00060 2.85892 R8 2.87167 0.00015 0.00027 0.00000 0.00028 2.87195 R9 2.08454 0.00006 0.00003 0.00007 0.00009 2.08463 R10 2.09321 -0.00004 -0.00016 -0.00014 -0.00030 2.09291 R11 2.53213 -0.00014 0.00020 0.00010 0.00030 2.53244 R12 2.05025 0.00066 -0.00045 0.00023 -0.00022 2.05003 R13 2.64492 0.00096 -0.00174 -0.00002 -0.00175 2.64316 R14 2.04119 0.00058 -0.00011 0.00032 0.00021 2.04140 R15 2.55603 -0.00005 0.00009 -0.00016 -0.00008 2.55595 R16 2.59627 0.00002 0.00004 -0.00029 -0.00025 2.59601 R17 2.05006 0.00068 -0.00050 0.00030 -0.00020 2.04986 R18 2.85431 0.00026 -0.00036 0.00008 -0.00027 2.85403 R19 2.74241 0.00002 0.00062 0.00078 0.00140 2.74380 R20 2.06974 0.00019 -0.00028 -0.00014 -0.00042 2.06932 R21 2.06838 -0.00009 -0.00009 -0.00013 -0.00022 2.06816 R22 2.85098 0.00003 0.00015 0.00015 0.00029 2.85127 R23 2.75021 0.00008 0.00223 0.00087 0.00311 2.75332 R24 2.06766 0.00006 -0.00043 -0.00013 -0.00056 2.06710 R25 2.06326 0.00008 -0.00003 0.00010 0.00007 2.06333 R26 2.66589 -0.00010 -0.00002 -0.00015 -0.00016 2.66573 R27 2.64332 -0.00011 0.00027 0.00016 0.00044 2.64376 R28 2.61363 0.00047 -0.00030 -0.00011 -0.00042 2.61321 R29 2.56795 0.00011 0.00106 0.00043 0.00149 2.56944 R30 2.54139 0.00008 -0.00032 0.00011 -0.00021 2.54118 R31 2.53130 -0.00017 0.00012 0.00025 0.00037 2.53167 R32 2.61076 0.00027 -0.00024 -0.00035 -0.00059 2.61017 R33 2.90003 -0.00011 0.00072 -0.00007 0.00065 2.90068 R34 2.70669 -0.00034 0.00081 0.00136 0.00217 2.70885 R35 2.07482 -0.00008 -0.00042 -0.00022 -0.00064 2.07418 R36 2.91511 -0.00020 0.00073 -0.00040 0.00035 2.91546 R37 2.72642 -0.00037 0.00238 -0.00016 0.00224 2.72866 R38 2.06866 0.00015 -0.00081 0.00001 -0.00080 2.06786 R39 2.91298 0.00042 -0.00270 0.00047 -0.00222 2.91076 R40 2.68639 0.00006 -0.00069 -0.00014 -0.00083 2.68556 R41 2.07537 0.00004 0.00045 -0.00004 0.00041 2.07579 R42 2.90437 0.00017 -0.00086 0.00018 -0.00068 2.90369 R43 2.64774 -0.00017 -0.00080 0.00023 -0.00057 2.64717 R44 2.07171 0.00005 0.00024 -0.00007 0.00017 2.07188 R45 2.91614 -0.00012 -0.00166 -0.00158 -0.00324 2.91290 R46 2.67348 -0.00101 0.00197 -0.00017 0.00180 2.67528 R47 2.07485 0.00016 -0.00033 -0.00008 -0.00042 2.07443 R48 2.92611 -0.00014 -0.00150 0.00042 -0.00112 2.92500 R49 2.69154 0.00025 0.00056 0.00016 0.00072 2.69226 R50 2.06948 0.00006 -0.00007 0.00002 -0.00005 2.06943 R51 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3.10428 D79 -0.01208 -0.00000 -0.00126 0.00018 -0.00108 -0.01315 D80 3.13239 -0.00004 0.00020 0.00085 0.00105 3.13344 D81 0.00637 -0.00004 -0.00003 -0.00022 -0.00025 0.00612 D82 -3.12381 -0.00007 0.00426 -0.00306 0.00120 -3.12261 D83 -3.13760 -0.00001 -0.00124 -0.00077 -0.00201 -3.13961 D84 0.01541 -0.00004 0.00304 -0.00361 -0.00056 0.01484 D85 -2.75808 0.00002 0.00182 0.00253 0.00435 -2.75373 D86 1.44226 0.00017 0.00044 0.00245 0.00289 1.44515 D87 -0.70667 0.00002 -0.00055 0.00258 0.00203 -0.70465 D88 -0.65573 -0.00011 0.00120 0.00288 0.00409 -0.65164 D89 -2.73857 0.00003 -0.00018 0.00280 0.00263 -2.73595 D90 1.39568 -0.00011 -0.00117 0.00293 0.00177 1.39744 D91 1.39637 -0.00004 0.00043 0.00205 0.00247 1.39884 D92 -0.68648 0.00011 -0.00095 0.00196 0.00101 -0.68547 D93 -2.83541 -0.00004 -0.00194 0.00210 0.00015 -2.83526 D94 2.59917 0.00018 -0.00492 -0.00981 -0.01473 2.58444 D95 0.46602 0.00005 -0.00390 -0.01113 -0.01504 0.45098 D96 -1.56987 0.00007 -0.00483 -0.01060 -0.01543 -1.58530 D97 -2.75462 0.00006 0.00202 -0.00487 -0.00284 -2.75746 D98 1.36399 -0.00000 0.00287 -0.00581 -0.00294 1.36105 D99 -0.74312 -0.00014 0.00385 -0.00603 -0.00218 -0.74530 D100 -0.64857 -0.00003 0.00497 -0.00336 0.00163 -0.64694 D101 -2.81314 -0.00010 0.00582 -0.00430 0.00152 -2.81162 D102 1.36293 -0.00023 0.00680 -0.00452 0.00228 1.36521 D103 1.40226 0.00010 0.00354 -0.00404 -0.00049 1.40177 D104 -0.76231 0.00003 0.00439 -0.00498 -0.00059 -0.76290 D105 -2.86943 -0.00010 0.00538 -0.00521 0.00017 -2.86926 D106 2.52523 0.00025 -0.01181 0.00651 -0.00530 2.51993 D107 0.39865 0.00005 -0.01296 0.00437 -0.00860 0.39006 D108 -1.65757 0.00016 -0.01259 0.00607 -0.00652 -1.66409 D109 0.59485 0.00011 0.00216 0.00562 0.00777 0.60262 D110 -1.39158 -0.00016 0.00609 0.00677 0.01286 -1.37872 D111 2.70476 -0.00016 0.00717 0.00460 0.01177 2.71653 D112 2.64286 0.00014 0.00386 0.00586 0.00971 2.65257 D113 0.65642 -0.00013 0.00779 0.00701 0.01480 0.67123 D114 -1.53042 -0.00013 0.00888 0.00484 0.01371 -1.51671 D115 -1.44566 0.00009 0.00477 0.00540 0.01017 -1.43549 D116 2.85109 -0.00018 0.00870 0.00656 0.01526 2.86635 D117 0.66425 -0.00018 0.00979 0.00439 0.01417 0.67842 D118 -2.68506 0.00001 -0.01365 0.01377 0.00012 -2.68494 D119 1.64339 0.00008 -0.01420 0.01358 -0.00062 1.64277 D120 -0.54822 0.00015 -0.01401 0.01391 -0.00011 -0.54833 D121 0.64546 -0.00008 0.00420 0.00095 0.00514 0.65060 D122 -1.38883 -0.00030 0.00512 0.00005 0.00517 -1.38367 D123 2.76169 -0.00016 0.00422 -0.00015 0.00405 2.76573 D124 2.81100 0.00003 0.00111 0.00109 0.00219 2.81319 D125 0.77671 -0.00019 0.00203 0.00018 0.00222 0.77892 D126 -1.35596 -0.00006 0.00113 -0.00002 0.00110 -1.35486 D127 -1.36984 -0.00005 0.00364 0.00103 0.00467 -1.36516 D128 2.87906 -0.00027 0.00457 0.00012 0.00470 2.88376 D129 0.74639 -0.00014 0.00366 -0.00008 0.00358 0.74997 D130 1.26259 -0.00017 -0.00227 -0.00743 -0.00970 1.25289 D131 -0.76248 -0.00032 -0.00055 -0.00714 -0.00768 -0.77016 D132 -2.88784 -0.00008 -0.00356 -0.00674 -0.01030 -2.89814 D133 1.73600 -0.00006 -0.00549 -0.01365 -0.01913 1.71686 D134 -0.34391 -0.00015 -0.00446 -0.01213 -0.01659 -0.36050 D135 -2.44561 -0.00018 -0.00279 -0.01104 -0.01382 -2.45943 D136 -2.54228 0.00005 -0.00754 -0.01389 -0.02143 -2.56370 D137 1.66100 -0.00004 -0.00651 -0.01237 -0.01888 1.64212 D138 -0.44069 -0.00007 -0.00484 -0.01128 -0.01612 -0.45681 D139 -0.39824 0.00012 -0.00858 -0.01290 -0.02149 -0.41973 D140 -2.47814 0.00003 -0.00755 -0.01138 -0.01895 -2.49709 D141 1.70335 0.00000 -0.00588 -0.01029 -0.01618 1.68717 D142 -0.63311 0.00005 -0.02263 -0.00950 -0.03213 -0.66524 D143 -2.56123 0.00025 -0.02187 -0.00750 -0.02936 -2.59059 D144 1.57604 0.00014 -0.02308 -0.00782 -0.03091 1.54513 D145 1.66907 -0.00011 -0.00865 0.00183 -0.00683 1.66224 D146 -0.43798 0.00011 -0.01184 0.00123 -0.01063 -0.44861 D147 -2.50417 -0.00004 -0.01203 -0.00015 -0.01218 -2.51636 D148 -2.65997 -0.00008 -0.00836 0.00188 -0.00648 -2.66645 D149 1.51617 0.00015 -0.01155 0.00128 -0.01029 1.50588 D150 -0.55003 0.00000 -0.01174 -0.00009 -0.01184 -0.56186 D151 -0.45564 -0.00002 -0.00998 0.00222 -0.00775 -0.46339 D152 -2.56269 0.00021 -0.01317 0.00162 -0.01156 -2.57424 D153 1.65430 0.00006 -0.01336 0.00025 -0.01310 1.64120 D154 -2.90781 -0.00006 0.01052 0.00513 0.01562 -2.89220 D155 1.45661 0.00004 0.01110 0.00514 0.01628 1.47288 D156 -0.75670 -0.00010 0.01266 0.00535 0.01801 -0.73869 D157 -1.69886 -0.00018 -0.01360 -0.05652 -0.07010 -1.76896 D158 1.42865 -0.00014 -0.01889 -0.05303 -0.07189 1.35676 D159 0.37018 -0.00009 -0.01481 -0.05783 -0.07266 0.29751 D160 -2.78550 -0.00005 -0.02010 -0.05433 -0.07445 -2.85995 D161 2.47005 -0.00015 -0.01441 -0.05835 -0.07276 2.39729 D162 -0.68563 -0.00011 -0.01969 -0.05485 -0.07455 -0.76018 D163 -0.07326 0.00012 0.00493 0.01475 0.01967 -0.05359 D164 -2.21984 0.00053 0.00514 0.01838 0.02351 -2.19633 D165 2.00299 0.00042 0.00291 0.01583 0.01872 2.02171 D166 -2.02710 0.00012 0.01466 0.02560 0.04030 -1.98680 D167 1.25690 0.00003 0.01450 0.01536 0.02990 1.28679 D168 0.04217 0.00020 0.01525 0.02629 0.04151 0.08369 D169 -2.95702 0.00011 0.01509 0.01604 0.03111 -2.92591 D170 2.12416 0.00016 0.01500 0.02620 0.04119 2.16535 D171 -0.87504 0.00007 0.01484 0.01596 0.03079 -0.84424 D172 0.02631 -0.00005 0.01545 -0.00342 0.01202 0.03833 D173 -2.10067 -0.00025 0.01619 -0.00370 0.01248 -2.08819 D174 2.10873 -0.00012 0.01767 -0.00213 0.01552 2.12425 D175 0.00474 0.00002 -0.00914 -0.00195 -0.01109 -0.00634 D176 -3.10905 0.00004 -0.00946 -0.00259 -0.01205 -3.12110 D177 -3.13687 0.00002 -0.00790 -0.00106 -0.00896 3.13736 D178 0.03253 0.00004 -0.00823 -0.00170 -0.00993 0.02260 D179 2.96448 0.00017 0.00252 0.00092 0.00337 2.96785 D180 0.36774 -0.00016 -0.01009 -0.00149 -0.01150 0.35624 D181 -0.20405 0.00014 0.00285 0.00155 0.00432 -0.19973 D182 -2.80079 -0.00019 -0.00976 -0.00087 -0.01056 -2.81134 D183 3.10074 -0.00011 -0.00593 -0.01098 -0.01692 3.08383 D184 0.84723 -0.00037 -0.00467 -0.01020 -0.01487 0.83236 D185 -1.01248 0.00016 -0.00543 -0.01437 -0.01980 -1.03227 D186 -0.00453 0.00013 -0.01030 -0.00858 -0.01888 -0.02341 D187 -2.27435 -0.00009 -0.00919 -0.00784 -0.01705 -2.29139 D188 2.13878 -0.00011 -0.01170 -0.00800 -0.01970 2.11908 D189 3.07373 -0.00006 -0.01087 -0.02044 -0.03131 3.04242 D190 0.84779 -0.00020 -0.00976 -0.02025 -0.03002 0.81777 D191 -1.36547 -0.00001 -0.00970 -0.02198 -0.03166 -1.39714 D192 2.51440 0.00034 0.01785 0.01248 0.03033 2.54472 D193 0.26541 -0.00021 0.02146 0.01248 0.03395 0.29935 D194 -1.97251 -0.00010 0.01853 0.01302 0.03154 -1.94097 D195 -2.60476 0.00013 0.00736 -0.03218 -0.02479 -2.62955 D196 -0.41747 0.00009 0.00756 -0.03440 -0.02686 -0.44433 D197 1.83903 -0.00022 0.00696 -0.03251 -0.02556 1.81346 D198 3.05204 -0.00008 0.00993 0.03554 0.04548 3.09752 D199 -1.07062 0.00028 0.00776 0.03721 0.04498 -1.02565 D200 1.20214 0.00033 0.01220 0.03685 0.04904 1.25118 Item Value Threshold Converged? Maximum Force 0.001492 0.002500 YES RMS Force 0.000265 0.001667 YES Maximum Displacement 0.489749 0.010000 NO RMS Displacement 0.099607 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H29N7O14P2)] Deg. of freedom 213 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -9.789937 1.587887 -0.279485 2 6 0 -5.459319 1.868879 0.063513 3 6 0 9.136234 0.288048 -1.724368 4 6 0 7.958585 -0.658844 -1.797366 5 6 0 6.871282 -0.546671 -1.022076 6 6 0 7.828091 1.267840 0.174853 7 6 0 -2.527601 -1.204212 0.120104 8 6 0 2.759764 -0.972569 -0.764522 9 6 0 -7.376516 2.724368 -0.259455 10 6 0 -8.526246 3.509636 -0.486141 11 6 0 -7.604846 1.359680 -0.052723 12 6 0 -3.979762 -1.619078 0.129503 13 6 0 3.393978 -0.017618 0.216500 14 6 0 -4.630282 -1.582884 -1.260339 15 6 0 3.677573 1.369671 -0.396049 16 6 0 -6.120112 -1.465059 -0.887412 17 6 0 4.772996 1.875872 0.555188 18 6 0 -6.077232 -0.600267 0.387865 19 6 0 5.577421 0.584035 0.837801 20 6 0 8.968659 1.240000 -0.551592 21 6 0 10.025410 2.187784 -0.134170 22 7 0 -8.456678 4.844115 -0.737289 23 7 0 11.187873 2.153535 -0.872623 24 7 0 -9.732020 2.914306 -0.485091 25 7 0 -8.787765 0.730822 -0.058713 26 7 0 -6.029037 3.024976 -0.180615 27 7 0 -6.352732 0.813200 0.150751 28 7 0 6.744310 0.455467 -0.054625 29 8 0 -4.333605 -2.778922 -1.968224 30 8 0 2.557863 2.203972 -0.507853 31 8 0 -6.604455 -2.742142 -0.515033 32 8 0 4.083334 2.326475 1.717532 33 8 0 -0.302987 -1.530469 3.268196 34 8 0 1.361149 -4.469956 -0.191858 35 8 0 9.914543 2.951877 0.826877 36 8 0 0.275956 -0.113605 1.172424 37 8 0 0.213282 -2.517212 -1.497511 38 8 0 -4.758930 -0.707544 0.914881 39 8 0 4.687063 -0.494806 0.646844 40 8 0 -1.974405 -1.457173 1.438498 41 8 0 2.404438 -2.208196 -0.079101 42 8 0 0.211770 -2.725326 1.114789 43 15 0 -0.400058 -1.315026 1.691308 44 15 0 0.999815 -2.910621 -0.306361 45 1 0 -10.789214 1.158902 -0.290743 46 1 0 -4.403306 1.713527 0.222858 47 1 0 10.074109 -0.284155 -1.624897 48 1 0 9.241261 0.841670 -2.677823 49 1 0 7.998235 -1.475380 -2.510495 50 1 0 6.038949 -1.233686 -1.068928 51 1 0 7.755640 1.962621 1.004727 52 1 0 -1.985488 -1.790173 -0.629478 53 1 0 -2.425080 -0.137516 -0.102189 54 1 0 3.451935 -1.240466 -1.568054 55 1 0 1.866629 -0.506560 -1.185610 56 1 0 -4.068360 -2.634966 0.535542 57 1 0 2.736079 0.085761 1.084775 58 1 0 -4.291947 -0.695788 -1.812789 59 1 0 4.093360 1.252338 -1.403733 60 1 0 -6.739464 -1.010078 -1.671268 61 1 0 5.392184 2.668224 0.121582 62 1 0 -6.818980 -0.975416 1.099379 63 1 0 5.939357 0.571620 1.875260 64 1 0 -9.322736 5.361683 -0.701745 65 1 0 -7.601743 5.331087 -0.514063 66 1 0 11.839890 2.902802 -0.686775 67 1 0 11.203248 1.762443 -1.802716 68 1 0 -4.369625 -2.594977 -2.918979 69 1 0 2.334153 2.482038 0.398266 70 1 0 -6.172926 -3.374819 -1.118005 71 1 0 4.686636 2.859123 2.256453 72 1 0 -0.799911 -2.301228 3.586310 73 1 0 0.974126 -4.943644 -0.945107 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1336385 0.0209157 0.0191303 726 basis functions, 1396 primitive gaussians, 726 cartesian basis functions 173 alpha electrons 173 beta electrons nuclear repulsion energy 5882.7565053180 Hartrees. NAtoms= 73 NActive= 73 NUniq= 73 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 1.94D+04 ExpMxC= 2.91D+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) = -2936.89796581 A.U. after 12 cycles Convg = 0.3409D-08 -V/T = 2.0078 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001814711 RMS 0.000363869 Step number 32 out of a maximum of 421 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 8.16D-01 RLast= 3.01D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00076 0.00269 0.00286 0.00366 0.00402 Eigenvalues --- 0.00481 0.00597 0.00724 0.00903 0.00987 Eigenvalues --- 0.01264 0.01392 0.01417 0.01634 0.01837 Eigenvalues --- 0.01895 0.01938 0.01988 0.02103 0.02149 Eigenvalues --- 0.02193 0.02237 0.02268 0.02325 0.02349 Eigenvalues --- 0.02365 0.02392 0.02489 0.02528 0.02603 Eigenvalues --- 0.02671 0.02726 0.02882 0.02938 0.03097 Eigenvalues --- 0.03189 0.03255 0.03356 0.03689 0.03712 Eigenvalues --- 0.03771 0.03926 0.04309 0.04369 0.04449 Eigenvalues --- 0.04526 0.04814 0.04931 0.05038 0.05083 Eigenvalues --- 0.05218 0.05290 0.05331 0.05410 0.05511 Eigenvalues --- 0.05607 0.05644 0.05707 0.05767 0.05777 Eigenvalues --- 0.05869 0.05876 0.05907 0.05990 0.06005 Eigenvalues --- 0.06231 0.06529 0.07113 0.07142 0.07302 Eigenvalues --- 0.07860 0.07932 0.08263 0.08450 0.09863 Eigenvalues --- 0.09971 0.10153 0.11120 0.11670 0.11788 Eigenvalues --- 0.12758 0.13347 0.13807 0.13950 0.14331 Eigenvalues --- 0.14771 0.15148 0.15566 0.15764 0.15869 Eigenvalues --- 0.15946 0.15978 0.15994 0.15999 0.16000 Eigenvalues --- 0.16001 0.16004 0.16008 0.16020 0.16027 Eigenvalues --- 0.16068 0.16083 0.16221 0.16425 0.16632 Eigenvalues --- 0.17149 0.17453 0.17792 0.18186 0.19234 Eigenvalues --- 0.19702 0.20263 0.20305 0.21705 0.21819 Eigenvalues --- 0.21989 0.22170 0.22282 0.22719 0.23361 Eigenvalues --- 0.23406 0.23624 0.23635 0.23943 0.24912 Eigenvalues --- 0.24951 0.24991 0.24994 0.25007 0.25027 Eigenvalues --- 0.25064 0.25199 0.25425 0.25617 0.26086 Eigenvalues --- 0.26249 0.27659 0.27726 0.28111 0.28270 Eigenvalues --- 0.28493 0.28814 0.31354 0.33855 0.34013 Eigenvalues --- 0.34039 0.34153 0.34164 0.34224 0.34228 Eigenvalues --- 0.34245 0.34281 0.34316 0.34344 0.34423 Eigenvalues --- 0.34500 0.34522 0.34756 0.37123 0.37459 Eigenvalues --- 0.38061 0.38884 0.39281 0.39833 0.40142 Eigenvalues --- 0.40663 0.41037 0.41646 0.41693 0.42681 Eigenvalues --- 0.43216 0.43708 0.44033 0.44517 0.48401 Eigenvalues --- 0.48544 0.49418 0.49538 0.50403 0.50600 Eigenvalues --- 0.50932 0.51177 0.51424 0.51433 0.51871 Eigenvalues --- 0.51964 0.52800 0.53225 0.53438 0.55511 Eigenvalues --- 0.55569 0.55907 0.56532 0.56834 0.58447 Eigenvalues --- 0.59144 0.61046 0.61162 0.61217 0.63667 Eigenvalues --- 0.65374 0.71679 0.76000 0.76857 0.84120 Eigenvalues --- 0.89864 0.94397 0.95475 0.97939 0.98848 Eigenvalues --- 0.99408 1.00118 1.028191000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.156 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.40457 -1.30504 1.02833 0.09207 -0.38876 DIIS coeff's: 0.18172 -0.39087 0.25892 0.21582 -0.01610 DIIS coeff's: -0.08066 Cosine: 0.618 > 0.500 Length: 1.561 GDIIS step was calculated using 11 of the last 32 vectors. Iteration 1 RMS(Cart)= 0.05617062 RMS(Int)= 0.00058935 Iteration 2 RMS(Cart)= 0.00129471 RMS(Int)= 0.00002947 Iteration 3 RMS(Cart)= 0.00000080 RMS(Int)= 0.00002947 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.53886 -0.00023 -0.00002 -0.00014 -0.00016 2.53871 R2 2.52662 -0.00009 0.00000 0.00005 0.00005 2.52667 R3 2.05512 0.00033 0.00010 0.00010 0.00019 2.05532 R4 2.47888 -0.00004 -0.00007 0.00016 0.00009 2.47897 R5 2.61865 0.00004 -0.00001 0.00018 0.00017 2.61883 R6 2.03941 0.00036 0.00014 -0.00010 0.00004 2.03945 R7 2.85892 0.00017 -0.00010 0.00001 -0.00009 2.85883 R8 2.87195 0.00015 0.00005 0.00022 0.00027 2.87222 R9 2.08463 0.00006 -0.00005 0.00000 -0.00005 2.08458 R10 2.09291 -0.00002 0.00004 -0.00011 -0.00007 2.09284 R11 2.53244 -0.00032 -0.00013 -0.00021 -0.00034 2.53210 R12 2.05003 0.00071 0.00010 0.00023 0.00034 2.05037 R13 2.64316 0.00130 0.00015 -0.00002 0.00013 2.64330 R14 2.04140 0.00056 0.00007 0.00015 0.00021 2.04161 R15 2.55595 0.00008 0.00010 0.00018 0.00028 2.55623 R16 2.59601 0.00008 0.00006 -0.00009 -0.00004 2.59598 R17 2.04986 0.00079 0.00012 0.00027 0.00039 2.05025 R18 2.85403 0.00030 0.00006 -0.00005 0.00001 2.85404 R19 2.74380 -0.00020 -0.00006 0.00078 0.00072 2.74452 R20 2.06932 0.00023 0.00005 -0.00035 -0.00030 2.06902 R21 2.06816 -0.00008 0.00001 -0.00003 -0.00001 2.06815 R22 2.85127 0.00006 -0.00007 0.00053 0.00046 2.85173 R23 2.75332 -0.00030 -0.00037 0.00083 0.00045 2.75377 R24 2.06710 0.00009 0.00002 -0.00027 -0.00025 2.06685 R25 2.06333 0.00010 0.00001 0.00023 0.00024 2.06357 R26 2.66573 -0.00010 0.00007 -0.00016 -0.00008 2.66564 R27 2.64376 -0.00015 -0.00010 0.00015 0.00006 2.64381 R28 2.61321 0.00050 0.00013 -0.00005 0.00008 2.61329 R29 2.56944 0.00003 -0.00020 0.00053 0.00033 2.56977 R30 2.54118 0.00013 0.00002 0.00007 0.00010 2.54128 R31 2.53167 -0.00022 0.00004 0.00011 0.00015 2.53181 R32 2.61017 0.00039 0.00013 -0.00011 0.00003 2.61020 R33 2.90068 -0.00025 0.00020 -0.00021 -0.00001 2.90067 R34 2.70885 -0.00041 -0.00034 0.00101 0.00065 2.70951 R35 2.07418 -0.00003 -0.00000 -0.00018 -0.00018 2.07400 R36 2.91546 -0.00024 -0.00003 0.00011 0.00010 2.91556 R37 2.72866 -0.00060 -0.00006 0.00012 0.00006 2.72872 R38 2.06786 0.00018 -0.00000 0.00012 0.00012 2.06798 R39 2.91076 0.00075 -0.00047 0.00138 0.00093 2.91169 R40 2.68556 0.00022 -0.00005 0.00031 0.00025 2.68581 R41 2.07579 -0.00001 0.00008 -0.00007 0.00001 2.07579 R42 2.90369 0.00025 0.00015 0.00001 0.00016 2.90386 R43 2.64717 -0.00013 -0.00039 0.00024 -0.00015 2.64702 R44 2.07188 0.00001 0.00008 -0.00007 0.00000 2.07188 R45 2.91290 -0.00000 0.00006 -0.00167 -0.00161 2.91129 R46 2.67528 -0.00135 -0.00036 -0.00043 -0.00078 2.67449 R47 2.07443 0.00014 -0.00001 -0.00018 -0.00019 2.07424 R48 2.92500 0.00006 -0.00003 -0.00014 -0.00018 2.92482 R49 2.69226 0.00019 0.00001 0.00003 0.00004 2.69230 R50 2.06943 0.00006 -0.00001 -0.00001 -0.00001 2.06941 R51 2.75797 0.00103 0.00010 0.00206 0.00215 2.76013 R52 2.69057 -0.00066 -0.00052 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-0.00215 -0.00153 3.13191 D81 0.00612 -0.00004 0.00108 -0.00173 -0.00065 0.00547 D82 -3.12261 -0.00016 -0.00015 -0.00625 -0.00640 -3.12901 D83 -3.13961 0.00002 0.00042 0.00057 0.00099 -3.13862 D84 0.01484 -0.00010 -0.00081 -0.00395 -0.00476 0.01008 D85 -2.75373 -0.00004 0.00225 0.00245 0.00470 -2.74903 D86 1.44515 0.00013 0.00335 0.00138 0.00473 1.44988 D87 -0.70465 0.00003 0.00217 0.00214 0.00431 -0.70034 D88 -0.65164 -0.00016 0.00216 0.00301 0.00517 -0.64647 D89 -2.73595 0.00001 0.00326 0.00194 0.00520 -2.73075 D90 1.39744 -0.00009 0.00208 0.00269 0.00477 1.40221 D91 1.39884 -0.00009 0.00202 0.00193 0.00394 1.40279 D92 -0.68547 0.00008 0.00312 0.00086 0.00397 -0.68149 D93 -2.83526 -0.00002 0.00194 0.00162 0.00355 -2.83171 D94 2.58444 0.00013 -0.00208 -0.00976 -0.01185 2.57259 D95 0.45098 0.00007 -0.00192 -0.01003 -0.01196 0.43902 D96 -1.58530 0.00006 -0.00261 -0.00908 -0.01169 -1.59699 D97 -2.75746 0.00016 -0.00072 0.00266 0.00193 -2.75553 D98 1.36105 0.00003 -0.00064 0.00133 0.00069 1.36174 D99 -0.74530 -0.00009 -0.00055 0.00199 0.00144 -0.74386 D100 -0.64694 -0.00005 -0.00081 0.00280 0.00199 -0.64496 D101 -2.81162 -0.00018 -0.00073 0.00147 0.00074 -2.81088 D102 1.36521 -0.00030 -0.00063 0.00213 0.00150 1.36671 D103 1.40177 0.00011 -0.00034 0.00273 0.00239 1.40416 D104 -0.76290 -0.00002 -0.00026 0.00141 0.00115 -0.76176 D105 -2.86926 -0.00014 -0.00016 0.00207 0.00190 -2.86736 D106 2.51993 0.00004 0.00232 -0.00590 -0.00358 2.51634 D107 0.39006 0.00006 0.00279 -0.00560 -0.00281 0.38724 D108 -1.66409 0.00020 0.00267 -0.00466 -0.00201 -1.66610 D109 0.60262 0.00014 -0.00172 0.00462 0.00288 0.60550 D110 -1.37872 -0.00019 -0.00255 0.00592 0.00336 -1.37536 D111 2.71653 -0.00018 -0.00137 0.00351 0.00213 2.71866 D112 2.65257 0.00012 -0.00200 0.00525 0.00324 2.65581 D113 0.67123 -0.00021 -0.00282 0.00655 0.00373 0.67496 D114 -1.51671 -0.00020 -0.00165 0.00414 0.00249 -1.51421 D115 -1.43549 0.00007 -0.00251 0.00505 0.00253 -1.43296 D116 2.86635 -0.00026 -0.00334 0.00635 0.00301 2.86937 D117 0.67842 -0.00025 -0.00216 0.00394 0.00178 0.68020 D118 -2.68494 0.00004 -0.00319 0.00888 0.00569 -2.67925 D119 1.64277 0.00009 -0.00279 0.00802 0.00523 1.64801 D120 -0.54833 0.00014 -0.00181 0.00812 0.00632 -0.54201 D121 0.65060 -0.00016 -0.00112 0.00054 -0.00056 0.65003 D122 -1.38367 -0.00036 -0.00106 0.00083 -0.00022 -1.38389 D123 2.76573 -0.00025 -0.00091 0.00036 -0.00054 2.76519 D124 2.81319 0.00011 -0.00091 0.00113 0.00023 2.81342 D125 0.77892 -0.00010 -0.00085 0.00143 0.00057 0.77949 D126 -1.35486 0.00002 -0.00071 0.00095 0.00025 -1.35461 D127 -1.36516 -0.00011 -0.00065 -0.00018 -0.00082 -1.36599 D128 2.88376 -0.00032 -0.00059 0.00011 -0.00048 2.88328 D129 0.74997 -0.00021 -0.00044 -0.00036 -0.00080 0.74917 D130 1.25289 -0.00025 0.00003 -0.01729 -0.01726 1.23563 D131 -0.77016 -0.00048 -0.00023 -0.01813 -0.01837 -0.78852 D132 -2.89814 -0.00013 -0.00051 -0.01688 -0.01739 -2.91553 D133 1.71686 0.00000 0.00002 -0.01111 -0.01108 1.70578 D134 -0.36050 -0.00016 0.00042 -0.01037 -0.00994 -0.37044 D135 -2.45943 -0.00017 0.00002 -0.00914 -0.00911 -2.46854 D136 -2.56370 0.00008 -0.00050 -0.01018 -0.01068 -2.57439 D137 1.64212 -0.00008 -0.00010 -0.00943 -0.00954 1.63258 D138 -0.45681 -0.00009 -0.00050 -0.00820 -0.00871 -0.46552 D139 -0.41973 0.00016 0.00017 -0.01072 -0.01055 -0.43028 D140 -2.49709 0.00000 0.00057 -0.00997 -0.00941 -2.50650 D141 1.68717 -0.00001 0.00016 -0.00874 -0.00858 1.67859 D142 -0.66524 0.00012 0.00316 -0.00948 -0.00631 -0.67155 D143 -2.59059 0.00044 0.00268 -0.00788 -0.00521 -2.59579 D144 1.54513 0.00029 0.00182 -0.00696 -0.00515 1.53999 D145 1.66224 -0.00037 0.00225 -0.00413 -0.00188 1.66036 D146 -0.44861 0.00016 0.00291 -0.00398 -0.00105 -0.44966 D147 -2.51636 -0.00008 0.00234 -0.00498 -0.00264 -2.51900 D148 -2.66645 -0.00029 0.00278 -0.00520 -0.00242 -2.66887 D149 1.50588 0.00024 0.00345 -0.00504 -0.00158 1.50430 D150 -0.56186 -0.00001 0.00287 -0.00605 -0.00317 -0.56504 D151 -0.46339 -0.00019 0.00218 -0.00467 -0.00249 -0.46588 D152 -2.57424 0.00034 0.00284 -0.00451 -0.00166 -2.57590 D153 1.64120 0.00010 0.00227 -0.00552 -0.00325 1.63795 D154 -2.89220 -0.00010 -0.00292 0.00677 0.00385 -2.88834 D155 1.47288 0.00004 -0.00335 0.00742 0.00406 1.47695 D156 -0.73869 -0.00017 -0.00295 0.00736 0.00441 -0.73428 D157 -1.76896 -0.00024 0.00446 -0.05123 -0.04676 -1.81572 D158 1.35676 -0.00009 0.00597 -0.04564 -0.03965 1.31710 D159 0.29751 -0.00011 0.00463 -0.05253 -0.04790 0.24961 D160 -2.85995 0.00003 0.00615 -0.04694 -0.04080 -2.90075 D161 2.39729 -0.00024 0.00429 -0.05277 -0.04849 2.34880 D162 -0.76018 -0.00009 0.00580 -0.04718 -0.04138 -0.80156 D163 -0.05359 0.00016 0.00091 0.01302 0.01394 -0.03964 D164 -2.19633 0.00059 0.00048 0.01685 0.01734 -2.17899 D165 2.02171 0.00054 0.00121 0.01417 0.01538 2.03709 D166 -1.98680 0.00007 -0.00490 0.02011 0.01520 -1.97160 D167 1.28679 -0.00010 -0.00460 0.00938 0.00478 1.29157 D168 0.08369 0.00014 -0.00510 0.02033 0.01524 0.09892 D169 -2.92591 -0.00003 -0.00480 0.00961 0.00481 -2.92109 D170 2.16535 0.00010 -0.00463 0.02022 0.01559 2.18094 D171 -0.84424 -0.00007 -0.00433 0.00950 0.00517 -0.83908 D172 0.03833 -0.00006 -0.00359 0.00605 0.00245 0.04078 D173 -2.08819 -0.00059 -0.00350 0.00495 0.00146 -2.08673 D174 2.12425 -0.00035 -0.00371 0.00644 0.00274 2.12699 D175 -0.00634 0.00012 0.00094 -0.00116 -0.00022 -0.00657 D176 -3.12110 0.00013 0.00163 -0.00194 -0.00031 -3.12141 D177 3.13736 0.00011 0.00054 -0.00089 -0.00035 3.13701 D178 0.02260 0.00013 0.00124 -0.00167 -0.00044 0.02216 D179 2.96785 0.00014 -0.00063 0.00174 0.00103 2.96888 D180 0.35624 -0.00012 0.00296 -0.00467 -0.00164 0.35460 D181 -0.19973 0.00012 -0.00130 0.00250 0.00112 -0.19861 D182 -2.81134 -0.00014 0.00229 -0.00391 -0.00155 -2.81290 D183 3.08383 -0.00012 0.00098 -0.01074 -0.00976 3.07407 D184 0.83236 -0.00050 0.00099 -0.00973 -0.00874 0.82362 D185 -1.03227 0.00037 0.00165 -0.01282 -0.01117 -1.04344 D186 -0.02341 0.00018 0.00193 -0.01273 -0.01080 -0.03421 D187 -2.29139 0.00018 0.00128 -0.01083 -0.00954 -2.30094 D188 2.11908 -0.00040 0.00163 -0.01321 -0.01158 2.10750 D189 3.04242 -0.00001 0.00324 -0.02452 -0.02127 3.02115 D190 0.81777 -0.00030 0.00281 -0.02390 -0.02109 0.79668 D191 -1.39714 -0.00009 0.00328 -0.02668 -0.02339 -1.42053 D192 2.54472 0.00021 -0.00357 0.01582 0.01225 2.55697 D193 0.29935 -0.00038 -0.00391 0.01731 0.01339 0.31275 D194 -1.94097 -0.00039 -0.00399 0.01664 0.01266 -1.92831 D195 -2.62955 -0.00016 -0.00350 -0.02908 -0.03258 -2.66213 D196 -0.44433 -0.00016 -0.00277 -0.03133 -0.03411 -0.47844 D197 1.81346 -0.00065 -0.00358 -0.02940 -0.03299 1.78048 D198 3.09752 -0.00026 -0.00109 0.02620 0.02511 3.12263 D199 -1.02565 0.00007 -0.00153 0.02708 0.02555 -1.00010 D200 1.25118 0.00021 -0.00127 0.02826 0.02699 1.27818 Item Value Threshold Converged? Maximum Force 0.001815 0.002500 YES RMS Force 0.000364 0.001667 YES Maximum Displacement 0.336271 0.010000 NO RMS Displacement 0.055975 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H29N7O14P2)] Deg. of freedom 213 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -9.726201 1.636339 -0.397301 2 6 0 -5.417068 1.865951 0.176565 3 6 0 9.092680 0.336707 -1.758154 4 6 0 7.921042 -0.617601 -1.830372 5 6 0 6.842421 -0.524158 -1.040908 6 6 0 7.800105 1.280771 0.170071 7 6 0 -2.522178 -1.219843 0.114884 8 6 0 2.752296 -1.005443 -0.755810 9 6 0 -7.309398 2.749949 -0.210757 10 6 0 -8.440651 3.553415 -0.464708 11 6 0 -7.557137 1.380257 -0.069689 12 6 0 -3.974757 -1.633203 0.103050 13 6 0 3.378224 -0.049286 0.229723 14 6 0 -4.617906 -1.548600 -1.288112 15 6 0 3.641579 1.345250 -0.375491 16 6 0 -6.109616 -1.434755 -0.919466 17 6 0 4.736349 1.859032 0.572568 18 6 0 -6.067695 -0.608544 0.380161 19 6 0 5.557700 0.575421 0.843216 20 6 0 8.931839 1.271839 -0.570804 21 6 0 9.986854 2.222582 -0.154515 22 7 0 -8.349111 4.895949 -0.660783 23 7 0 11.139965 2.205979 -0.908617 24 7 0 -9.649002 2.969083 -0.547720 25 7 0 -8.742527 0.762421 -0.159862 26 7 0 -5.965617 3.035416 -0.052145 27 7 0 -6.320965 0.815485 0.176850 28 7 0 6.720138 0.462760 -0.057239 29 8 0 -4.324048 -2.722743 -2.033123 30 8 0 2.511153 2.166165 -0.477086 31 8 0 -6.602647 -2.718971 -0.586707 32 8 0 4.047475 2.294107 1.741305 33 8 0 -0.333935 -1.571547 3.285502 34 8 0 1.350630 -4.503376 -0.181887 35 8 0 9.882694 2.973668 0.817351 36 8 0 0.264695 -0.143891 1.202022 37 8 0 0.193555 -2.545014 -1.472010 38 8 0 -4.756986 -0.748792 0.916526 39 8 0 4.678766 -0.512980 0.652380 40 8 0 -1.981012 -1.500077 1.433177 41 8 0 2.403456 -2.248312 -0.079708 42 8 0 0.219552 -2.756708 1.139435 43 15 0 -0.411117 -1.351213 1.708032 44 15 0 0.992429 -2.942956 -0.290422 45 1 0 -10.726642 1.216919 -0.475641 46 1 0 -4.371827 1.694685 0.383627 47 1 0 10.035512 -0.230164 -1.677003 48 1 0 9.182740 0.903660 -2.705240 49 1 0 7.958179 -1.424227 -2.555090 50 1 0 6.014928 -1.217221 -1.087020 51 1 0 7.731766 1.964017 1.010080 52 1 0 -1.973408 -1.790464 -0.641426 53 1 0 -2.416004 -0.148972 -0.084401 54 1 0 3.448116 -1.265879 -1.558465 55 1 0 1.856964 -0.544213 -1.177824 56 1 0 -4.067212 -2.662064 0.473767 57 1 0 2.722068 0.041605 1.100789 58 1 0 -4.272605 -0.645846 -1.810052 59 1 0 4.053443 1.239714 -1.386090 60 1 0 -6.722715 -0.953333 -1.692222 61 1 0 5.343924 2.661228 0.140654 62 1 0 -6.820347 -0.993213 1.074997 63 1 0 5.927637 0.563152 1.877749 64 1 0 -9.212361 5.419435 -0.645950 65 1 0 -7.503355 5.365917 -0.374392 66 1 0 11.789742 2.957006 -0.721519 67 1 0 11.146351 1.825332 -1.843204 68 1 0 -4.349198 -2.506609 -2.977394 69 1 0 2.278000 2.423334 0.432856 70 1 0 -6.175382 -3.335045 -1.209442 71 1 0 4.646122 2.833743 2.278411 72 1 0 -0.837575 -2.341464 3.595633 73 1 0 0.945627 -4.976867 -0.926020 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1315397 0.0211180 0.0192808 726 basis functions, 1396 primitive gaussians, 726 cartesian basis functions 173 alpha electrons 173 beta electrons nuclear repulsion energy 5888.8169393243 Hartrees. NAtoms= 73 NActive= 73 NUniq= 73 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 1.94D+04 ExpMxC= 2.91D+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) = -2936.89810987 A.U. after 12 cycles Convg = 0.3388D-08 -V/T = 2.0078 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001605225 RMS 0.000309507 Step number 33 out of a maximum of 421 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.78D+00 RLast= 1.71D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00017 0.00264 0.00290 0.00368 0.00402 Eigenvalues --- 0.00472 0.00605 0.00650 0.00898 0.00988 Eigenvalues --- 0.01243 0.01388 0.01406 0.01463 0.01818 Eigenvalues --- 0.01838 0.01918 0.01988 0.02101 0.02134 Eigenvalues --- 0.02191 0.02236 0.02264 0.02325 0.02345 Eigenvalues --- 0.02373 0.02392 0.02446 0.02556 0.02613 Eigenvalues --- 0.02647 0.02720 0.02833 0.02889 0.03095 Eigenvalues --- 0.03191 0.03210 0.03330 0.03585 0.03696 Eigenvalues --- 0.03762 0.03933 0.04308 0.04372 0.04461 Eigenvalues --- 0.04530 0.04801 0.04918 0.05035 0.05083 Eigenvalues --- 0.05168 0.05299 0.05346 0.05394 0.05510 Eigenvalues --- 0.05601 0.05648 0.05659 0.05759 0.05779 Eigenvalues --- 0.05794 0.05876 0.05923 0.06000 0.06007 Eigenvalues --- 0.06301 0.06525 0.07096 0.07131 0.07405 Eigenvalues --- 0.07912 0.07922 0.08216 0.08327 0.09799 Eigenvalues --- 0.09951 0.10236 0.11118 0.11738 0.11840 Eigenvalues --- 0.12876 0.13428 0.13802 0.13959 0.14338 Eigenvalues --- 0.14783 0.15191 0.15566 0.15779 0.15878 Eigenvalues --- 0.15916 0.15952 0.15995 0.15998 0.16000 Eigenvalues --- 0.16000 0.16001 0.16015 0.16019 0.16026 Eigenvalues --- 0.16075 0.16084 0.16217 0.16545 0.16618 Eigenvalues --- 0.16794 0.17406 0.17549 0.17860 0.18957 Eigenvalues --- 0.19757 0.20100 0.20351 0.21711 0.21741 Eigenvalues --- 0.22031 0.22036 0.22262 0.22734 0.23356 Eigenvalues --- 0.23375 0.23621 0.23668 0.23840 0.24841 Eigenvalues --- 0.24918 0.24977 0.24997 0.25006 0.25024 Eigenvalues --- 0.25064 0.25146 0.25416 0.25608 0.25896 Eigenvalues --- 0.26726 0.27656 0.27702 0.28175 0.28403 Eigenvalues --- 0.28560 0.28991 0.31437 0.33852 0.33869 Eigenvalues --- 0.34041 0.34154 0.34180 0.34224 0.34240 Eigenvalues --- 0.34261 0.34293 0.34323 0.34356 0.34367 Eigenvalues --- 0.34514 0.34524 0.34779 0.37132 0.37582 Eigenvalues --- 0.38110 0.38582 0.39230 0.39820 0.40246 Eigenvalues --- 0.40365 0.41069 0.41597 0.41690 0.42411 Eigenvalues --- 0.43086 0.43216 0.44032 0.44509 0.48401 Eigenvalues --- 0.48441 0.49461 0.49531 0.50294 0.50416 Eigenvalues --- 0.50942 0.51083 0.51237 0.51433 0.51529 Eigenvalues --- 0.51952 0.52015 0.53135 0.53439 0.54897 Eigenvalues --- 0.55584 0.55791 0.56201 0.56686 0.57459 Eigenvalues --- 0.59812 0.61048 0.61161 0.61204 0.63562 Eigenvalues --- 0.65460 0.69931 0.71997 0.76862 0.78963 Eigenvalues --- 0.89832 0.93926 0.95216 0.95756 0.98947 Eigenvalues --- 0.99294 0.99475 1.007531000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 3.76599 -1.07586 -5.74478 3.74768 0.93950 DIIS coeff's: -0.86798 -0.08596 0.64093 -0.31952 Cosine: 0.658 > 0.500 Length: 1.759 GDIIS step was calculated using 9 of the last 33 vectors. Iteration 1 RMS(Cart)= 0.25871804 RMS(Int)= 0.01006534 Iteration 2 RMS(Cart)= 0.03191096 RMS(Int)= 0.00019033 Iteration 3 RMS(Cart)= 0.00063609 RMS(Int)= 0.00011809 Iteration 4 RMS(Cart)= 0.00000020 RMS(Int)= 0.00011809 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.53871 -0.00022 -0.00074 -0.00056 -0.00131 2.53740 R2 2.52667 -0.00008 0.00009 0.00003 0.00012 2.52679 R3 2.05532 0.00028 0.00104 0.00062 0.00166 2.05698 R4 2.47897 -0.00003 -0.00008 0.00006 -0.00005 2.47893 R5 2.61883 0.00007 -0.00039 0.00136 0.00103 2.61986 R6 2.03945 0.00030 0.00106 0.00028 0.00134 2.04079 R7 2.85883 0.00017 -0.00068 -0.00022 -0.00095 2.85788 R8 2.87222 0.00009 0.00061 0.00076 0.00133 2.87355 R9 2.08458 0.00007 -0.00032 0.00022 -0.00010 2.08448 R10 2.09284 -0.00000 -0.00003 -0.00010 -0.00013 2.09271 R11 2.53210 -0.00016 -0.00172 -0.00025 -0.00197 2.53012 R12 2.05037 0.00060 0.00205 0.00093 0.00298 2.05335 R13 2.64330 0.00125 0.00377 0.00050 0.00431 2.64761 R14 2.04161 0.00043 0.00103 0.00032 0.00135 2.04296 R15 2.55623 -0.00008 0.00086 0.00005 0.00092 2.55715 R16 2.59598 0.00004 0.00007 0.00029 0.00040 2.59638 R17 2.05025 0.00067 0.00236 0.00088 0.00325 2.05350 R18 2.85404 0.00019 0.00063 -0.00093 -0.00030 2.85374 R19 2.74452 -0.00015 0.00033 0.00299 0.00332 2.74784 R20 2.06902 0.00027 -0.00010 -0.00034 -0.00044 2.06858 R21 2.06815 -0.00006 0.00015 0.00008 0.00023 2.06838 R22 2.85173 -0.00008 0.00089 0.00003 0.00092 2.85265 R23 2.75377 -0.00046 -0.00302 0.00184 -0.00118 2.75259 R24 2.06685 0.00012 0.00001 -0.00051 -0.00050 2.06635 R25 2.06357 0.00007 0.00071 0.00061 0.00132 2.06489 R26 2.66564 -0.00009 -0.00010 -0.00023 -0.00033 2.66531 R27 2.64381 -0.00013 -0.00055 0.00016 -0.00040 2.64341 R28 2.61329 0.00040 0.00151 -0.00010 0.00133 2.61462 R29 2.56977 -0.00002 -0.00084 0.00119 0.00035 2.57011 R30 2.54128 0.00013 0.00073 0.00017 0.00090 2.54218 R31 2.53181 -0.00017 -0.00006 0.00025 0.00020 2.53201 R32 2.61020 0.00034 0.00130 0.00056 0.00193 2.61212 R33 2.90067 -0.00027 -0.00112 0.00066 -0.00042 2.90025 R34 2.70951 -0.00037 -0.00190 0.00219 0.00023 2.70974 R35 2.07400 -0.00001 0.00047 -0.00079 -0.00032 2.07368 R36 2.91556 -0.00024 -0.00058 -0.00036 -0.00095 2.91461 R37 2.72872 -0.00067 -0.00368 0.00008 -0.00361 2.72510 R38 2.06798 0.00016 0.00144 0.00008 0.00152 2.06950 R39 2.91169 0.00039 0.00582 0.00023 0.00614 2.91782 R40 2.68581 0.00012 0.00172 0.00011 0.00184 2.68764 R41 2.07579 -0.00006 -0.00055 -0.00018 -0.00073 2.07506 R42 2.90386 0.00024 0.00214 0.00004 0.00218 2.90603 R43 2.64702 -0.00019 -0.00018 -0.00187 -0.00205 2.64497 R44 2.07188 0.00002 -0.00008 0.00049 0.00041 2.07229 R45 2.91129 0.00011 -0.00014 -0.00584 -0.00598 2.90531 R46 2.67449 -0.00105 -0.00680 -0.00021 -0.00701 2.66748 R47 2.07424 0.00010 0.00021 -0.00089 -0.00067 2.07356 R48 2.92482 0.00008 0.00145 -0.00033 0.00114 2.92596 R49 2.69230 0.00018 -0.00021 0.00017 -0.00004 2.69226 R50 2.06941 0.00006 0.00004 0.00017 0.00021 2.06962 R51 2.76013 0.00106 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3.10173 D79 -0.01270 0.00000 0.00204 0.00146 0.00352 -0.00919 D80 3.13191 0.00001 -0.00293 0.00028 -0.00265 3.12926 D81 0.00547 0.00002 0.00196 0.00338 0.00533 0.01080 D82 -3.12901 -0.00012 -0.02142 -0.01984 -0.04139 3.11278 D83 -3.13862 0.00002 0.00607 0.00435 0.01043 -3.12819 D84 0.01008 -0.00013 -0.01731 -0.01888 -0.03629 -0.02621 D85 -2.74903 -0.00004 0.01432 0.01695 0.03127 -2.71776 D86 1.44988 0.00019 0.01896 0.01939 0.03837 1.48825 D87 -0.70034 0.00003 0.01759 0.01511 0.03266 -0.66768 D88 -0.64647 -0.00018 0.01585 0.01633 0.03219 -0.61428 D89 -2.73075 0.00006 0.02049 0.01877 0.03929 -2.69146 D90 1.40221 -0.00010 0.01912 0.01449 0.03358 1.43579 D91 1.40279 -0.00010 0.01481 0.01424 0.02900 1.43178 D92 -0.68149 0.00014 0.01945 0.01668 0.03609 -0.64540 D93 -2.83171 -0.00002 0.01808 0.01240 0.03039 -2.80133 D94 2.57259 0.00005 -0.02582 -0.04582 -0.07164 2.50095 D95 0.43902 0.00003 -0.02618 -0.04247 -0.06872 0.37030 D96 -1.59699 0.00003 -0.02666 -0.04062 -0.06724 -1.66424 D97 -2.75553 0.00004 0.00494 -0.00106 0.00387 -2.75166 D98 1.36174 -0.00005 0.00079 -0.00468 -0.00386 1.35788 D99 -0.74386 -0.00012 0.00138 -0.00141 -0.00001 -0.74387 D100 -0.64496 -0.00012 -0.00185 0.00362 0.00173 -0.64323 D101 -2.81088 -0.00020 -0.00600 0.00000 -0.00600 -2.81688 D102 1.36671 -0.00027 -0.00541 0.00327 -0.00215 1.36456 D103 1.40416 0.00004 0.00443 0.00145 0.00584 1.41000 D104 -0.76176 -0.00004 0.00028 -0.00216 -0.00189 -0.76365 D105 -2.86736 -0.00011 0.00087 0.00110 0.00197 -2.86539 D106 2.51634 0.00007 0.00676 -0.01120 -0.00446 2.51188 D107 0.38724 0.00010 0.01391 -0.01011 0.00381 0.39105 D108 -1.66610 0.00017 0.01404 -0.00723 0.00679 -1.65931 D109 0.60550 0.00015 -0.00192 0.01347 0.01132 0.61682 D110 -1.37536 -0.00020 -0.01020 0.01727 0.00698 -1.36838 D111 2.71866 -0.00015 -0.01168 0.01317 0.00137 2.72003 D112 2.65581 0.00010 -0.00608 0.01510 0.00888 2.66469 D113 0.67496 -0.00024 -0.01437 0.01891 0.00453 0.67949 D114 -1.51421 -0.00019 -0.01585 0.01481 -0.00108 -1.51529 D115 -1.43296 0.00007 -0.00958 0.01316 0.00351 -1.42946 D116 2.86937 -0.00028 -0.01787 0.01697 -0.00084 2.86853 D117 0.68020 -0.00022 -0.01935 0.01287 -0.00645 0.67375 D118 -2.67925 0.00001 0.00168 0.03082 0.03241 -2.64684 D119 1.64801 0.00006 0.00306 0.02983 0.03300 1.68100 D120 -0.54201 0.00013 0.00657 0.03422 0.04077 -0.50124 D121 0.65003 -0.00008 -0.01001 0.00310 -0.00688 0.64315 D122 -1.38389 -0.00023 -0.01088 0.00460 -0.00626 -1.39015 D123 2.76519 -0.00017 -0.01011 0.00111 -0.00896 2.75623 D124 2.81342 0.00008 -0.00207 0.00056 -0.00149 2.81192 D125 0.77949 -0.00006 -0.00294 0.00206 -0.00087 0.77862 D126 -1.35461 -0.00000 -0.00217 -0.00143 -0.00357 -1.35818 D127 -1.36599 -0.00010 -0.00933 0.00012 -0.00921 -1.37520 D128 2.88328 -0.00025 -0.01020 0.00161 -0.00860 2.87468 D129 0.74917 -0.00019 -0.00943 -0.00187 -0.01129 0.73788 D130 1.23563 -0.00023 -0.04523 -0.03890 -0.08411 1.15152 D131 -0.78852 -0.00033 -0.05165 -0.03878 -0.09045 -0.87897 D132 -2.91553 -0.00009 -0.04419 -0.03891 -0.08309 -2.99862 D133 1.70578 0.00000 -0.01568 -0.03802 -0.05361 1.65217 D134 -0.37044 -0.00017 -0.01410 -0.03814 -0.05217 -0.42261 D135 -2.46854 -0.00013 -0.01632 -0.03237 -0.04856 -2.51710 D136 -2.57439 -0.00002 -0.01322 -0.03721 -0.05045 -2.62484 D137 1.63258 -0.00020 -0.01164 -0.03732 -0.04901 1.58357 D138 -0.46552 -0.00015 -0.01386 -0.03156 -0.04541 -0.51093 D139 -0.43028 0.00015 -0.00847 -0.03690 -0.04536 -0.47564 D140 -2.50650 -0.00003 -0.00689 -0.03702 -0.04392 -2.55042 D141 1.67859 0.00002 -0.00911 -0.03125 -0.04032 1.63827 D142 -0.67155 0.00017 0.04142 -0.02264 0.01866 -0.65289 D143 -2.59579 0.00048 0.04143 -0.01815 0.02340 -2.57240 D144 1.53999 0.00027 0.04090 -0.01898 0.02191 1.56190 D145 1.66036 -0.00025 0.00715 -0.00220 0.00499 1.66534 D146 -0.44966 0.00008 0.01855 -0.00949 0.00909 -0.44057 D147 -2.51900 -0.00005 0.01265 -0.00628 0.00639 -2.51261 D148 -2.66887 -0.00013 0.00710 -0.00042 0.00670 -2.66217 D149 1.50430 0.00020 0.01850 -0.00771 0.01080 1.51510 D150 -0.56504 0.00008 0.01259 -0.00450 0.00810 -0.55693 D151 -0.46588 -0.00007 0.00835 -0.00150 0.00686 -0.45903 D152 -2.57590 0.00026 0.01974 -0.00880 0.01096 -2.56494 D153 1.63795 0.00014 0.01384 -0.00558 0.00826 1.64621 D154 -2.88834 -0.00012 -0.01373 0.00924 -0.00447 -2.89281 D155 1.47695 -0.00001 -0.01499 0.00942 -0.00561 1.47134 D156 -0.73428 -0.00016 -0.01589 0.01201 -0.00386 -0.73814 D157 -1.81572 -0.00025 -0.04183 -0.13763 -0.17929 -1.99501 D158 1.31710 -0.00007 -0.01299 -0.10898 -0.12179 1.19531 D159 0.24961 -0.00012 -0.04203 -0.14065 -0.18287 0.06674 D160 -2.90075 0.00005 -0.01319 -0.11200 -0.12537 -3.02612 D161 2.34880 -0.00029 -0.04576 -0.14254 -0.18829 2.16051 D162 -0.80156 -0.00011 -0.01692 -0.11388 -0.13079 -0.93235 D163 -0.03964 0.00017 0.02634 0.05089 0.07748 0.03783 D164 -2.17899 0.00053 0.03120 0.06064 0.09197 -2.08702 D165 2.03709 0.00050 0.03451 0.05330 0.08785 2.12494 D166 -1.97160 0.00004 -0.00299 0.03769 0.03469 -1.93691 D167 1.29157 -0.00014 -0.02747 0.01014 -0.01740 1.27417 D168 0.09892 0.00011 -0.00526 0.04226 0.03702 0.13595 D169 -2.92109 -0.00007 -0.02974 0.01471 -0.01507 -2.93616 D170 2.18094 0.00012 -0.00315 0.04096 0.03789 2.21882 D171 -0.83908 -0.00007 -0.02762 0.01341 -0.01420 -0.85328 D172 0.04078 -0.00003 -0.02012 0.01246 -0.00766 0.03312 D173 -2.08673 -0.00046 -0.02294 0.00558 -0.01735 -2.10408 D174 2.12699 -0.00034 -0.02263 0.00849 -0.01408 2.11291 D175 -0.00657 0.00013 0.01607 -0.00577 0.01028 0.00371 D176 -3.12141 0.00013 0.01708 -0.00688 0.01018 -3.11123 D177 3.13701 0.00013 0.01342 -0.00606 0.00738 -3.13880 D178 0.02216 0.00013 0.01443 -0.00717 0.00728 0.02944 D179 2.96888 0.00012 0.00082 0.00722 0.00798 2.97686 D180 0.35460 -0.00011 0.00847 -0.02028 -0.01176 0.34284 D181 -0.19861 0.00011 -0.00020 0.00829 0.00804 -0.19057 D182 -2.81290 -0.00012 0.00746 -0.01921 -0.01170 -2.82460 D183 3.07407 -0.00005 -0.00636 -0.02889 -0.03526 3.03881 D184 0.82362 -0.00040 -0.00574 -0.02743 -0.03319 0.79044 D185 -1.04344 0.00021 -0.00410 -0.03504 -0.03911 -1.08255 D186 -0.03421 0.00012 -0.01006 -0.02772 -0.03781 -0.07203 D187 -2.30094 0.00003 -0.00976 -0.02432 -0.03405 -2.33499 D188 2.10750 -0.00020 -0.01321 -0.02640 -0.03960 2.06790 D189 3.02115 -0.00007 -0.01543 -0.08025 -0.09570 2.92545 D190 0.79668 -0.00033 -0.01718 -0.08004 -0.09724 0.69945 D191 -1.42053 -0.00005 -0.01980 -0.08559 -0.10535 -1.52588 D192 2.55697 0.00026 0.00417 0.03308 0.03726 2.59423 D193 0.31275 -0.00047 0.00203 0.03300 0.03500 0.34775 D194 -1.92831 -0.00010 0.00294 0.03663 0.03959 -1.88873 D195 -2.66213 -0.00009 -0.05705 -0.07114 -0.12815 -2.79028 D196 -0.47844 -0.00013 -0.05690 -0.07705 -0.13399 -0.61244 D197 1.78048 -0.00056 -0.05855 -0.07321 -0.13176 1.64872 D198 3.12263 -0.00037 0.00374 0.06831 0.07207 -3.08849 D199 -1.00010 0.00017 0.00554 0.07456 0.08009 -0.92001 D200 1.27818 -0.00011 0.00607 0.07171 0.07777 1.35595 Item Value Threshold Converged? Maximum Force 0.001605 0.002500 YES RMS Force 0.000310 0.001667 YES Maximum Displacement 1.562909 0.010000 NO RMS Displacement 0.277644 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H29N7O14P2)] Deg. of freedom 213 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -9.329706 1.987897 -0.820566 2 6 0 -5.228628 1.761845 0.618695 3 6 0 8.902060 0.489777 -1.820614 4 6 0 7.779217 -0.522914 -1.849127 5 6 0 6.727457 -0.485202 -1.021487 6 6 0 7.630426 1.374410 0.151738 7 6 0 -2.500544 -1.312297 0.060197 8 6 0 2.695540 -1.168256 -0.687111 9 6 0 -6.957753 2.849981 0.036367 10 6 0 -7.974810 3.775614 -0.276835 11 6 0 -7.287926 1.501670 -0.136188 12 6 0 -3.950099 -1.711126 -0.082057 13 6 0 3.278829 -0.176193 0.289800 14 6 0 -4.528069 -1.383161 -1.465474 15 6 0 3.454964 1.223949 -0.332617 16 6 0 -6.035247 -1.278047 -1.146971 17 6 0 4.535288 1.808935 0.592335 18 6 0 -6.020896 -0.657417 0.259546 19 6 0 5.426699 0.574052 0.871330 20 6 0 8.731833 1.423861 -0.632846 21 6 0 9.751725 2.435846 -0.263098 22 7 0 -7.782842 5.119670 -0.196939 23 7 0 10.868034 2.477214 -1.074132 24 7 0 -9.165627 3.315166 -0.700714 25 7 0 -8.456403 1.007563 -0.567237 26 7 0 -5.665173 2.993945 0.508440 27 7 0 -6.154503 0.803509 0.236119 28 7 0 6.589840 0.496038 -0.030939 29 8 0 -4.240482 -2.437846 -2.375255 30 8 0 2.279756 1.977481 -0.433211 31 8 0 -6.580196 -2.575534 -1.037016 32 8 0 3.842935 2.226368 1.765419 33 8 0 -0.536370 -1.787453 3.356572 34 8 0 1.343871 -4.681310 -0.061874 35 8 0 9.650726 3.181827 0.711525 36 8 0 0.175487 -0.301731 1.346687 37 8 0 0.142692 -2.741549 -1.355051 38 8 0 -4.767126 -0.979885 0.842017 39 8 0 4.606309 -0.564225 0.698173 40 8 0 -2.039804 -1.719701 1.377821 41 8 0 2.384555 -2.424846 -0.019301 42 8 0 0.218209 -2.920018 1.255116 43 15 0 -0.501557 -1.537879 1.780018 44 15 0 0.968671 -3.125087 -0.186886 45 1 0 -10.311408 1.671103 -1.168056 46 1 0 -4.257560 1.473103 0.992754 47 1 0 9.873967 -0.029148 -1.767163 48 1 0 8.931681 1.053694 -2.773234 49 1 0 7.832697 -1.330313 -2.574326 50 1 0 5.939562 -1.225342 -1.034463 51 1 0 7.553403 2.059602 0.991633 52 1 0 -1.905207 -1.809216 -0.712392 53 1 0 -2.379403 -0.227953 -0.026645 54 1 0 3.408138 -1.405981 -1.481692 55 1 0 1.787415 -0.744307 -1.122488 56 1 0 -4.060888 -2.787720 0.099154 57 1 0 2.626673 -0.107532 1.166895 58 1 0 -4.138220 -0.422374 -1.826967 59 1 0 3.859744 1.134585 -1.347860 60 1 0 -6.596185 -0.659566 -1.858910 61 1 0 5.095232 2.633031 0.137597 62 1 0 -6.839070 -1.070915 0.856777 63 1 0 5.800937 0.602494 1.904013 64 1 0 -8.605461 5.704943 -0.239211 65 1 0 -6.982904 5.458855 0.318262 66 1 0 11.491300 3.258096 -0.917473 67 1 0 10.852551 2.084362 -2.004092 68 1 0 -4.187029 -2.072148 -3.271039 69 1 0 1.995350 2.166675 0.478457 70 1 0 -6.129172 -3.108748 -1.717037 71 1 0 4.421377 2.801294 2.287925 72 1 0 -1.065958 -2.560514 3.617601 73 1 0 0.901789 -5.179280 -0.770275 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1204860 0.0222898 0.0201099 726 basis functions, 1396 primitive gaussians, 726 cartesian basis functions 173 alpha electrons 173 beta electrons nuclear repulsion energy 5917.5580497754 Hartrees. NAtoms= 73 NActive= 73 NUniq= 73 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 1.94D+04 ExpMxC= 2.91D+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) = -2936.89860970 A.U. after 14 cycles Convg = 0.9677D-08 -V/T = 2.0078 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002529081 RMS 0.000362627 Step number 34 out of a maximum of 421 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.06D+00 RLast= 6.83D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00021 0.00271 0.00294 0.00357 0.00403 Eigenvalues --- 0.00472 0.00584 0.00632 0.00904 0.00988 Eigenvalues --- 0.01169 0.01318 0.01398 0.01448 0.01758 Eigenvalues --- 0.01838 0.01911 0.01988 0.02094 0.02108 Eigenvalues --- 0.02191 0.02233 0.02262 0.02325 0.02340 Eigenvalues --- 0.02370 0.02392 0.02439 0.02555 0.02611 Eigenvalues --- 0.02627 0.02721 0.02822 0.02889 0.03095 Eigenvalues --- 0.03192 0.03210 0.03331 0.03562 0.03688 Eigenvalues --- 0.03786 0.03894 0.04311 0.04366 0.04457 Eigenvalues --- 0.04531 0.04823 0.04972 0.05012 0.05087 Eigenvalues --- 0.05201 0.05304 0.05355 0.05398 0.05515 Eigenvalues --- 0.05603 0.05667 0.05700 0.05750 0.05773 Eigenvalues --- 0.05820 0.05882 0.05912 0.05981 0.06012 Eigenvalues --- 0.06272 0.06521 0.07132 0.07145 0.07372 Eigenvalues --- 0.07876 0.07891 0.08196 0.08294 0.09826 Eigenvalues --- 0.09945 0.10232 0.11112 0.11774 0.11915 Eigenvalues --- 0.12835 0.13448 0.13825 0.13945 0.14377 Eigenvalues --- 0.14800 0.15070 0.15594 0.15809 0.15826 Eigenvalues --- 0.15926 0.15946 0.15991 0.15999 0.16000 Eigenvalues --- 0.16000 0.16002 0.16010 0.16019 0.16031 Eigenvalues --- 0.16078 0.16087 0.16220 0.16509 0.16635 Eigenvalues --- 0.16696 0.17383 0.17536 0.17900 0.18858 Eigenvalues --- 0.19750 0.20094 0.20320 0.21744 0.21781 Eigenvalues --- 0.22011 0.22043 0.22327 0.22836 0.23309 Eigenvalues --- 0.23366 0.23595 0.23637 0.23838 0.24718 Eigenvalues --- 0.24920 0.24977 0.24998 0.25011 0.25025 Eigenvalues --- 0.25064 0.25214 0.25564 0.25639 0.26079 Eigenvalues --- 0.26759 0.27651 0.27718 0.28162 0.28524 Eigenvalues --- 0.28556 0.29014 0.31916 0.33851 0.33971 Eigenvalues --- 0.34044 0.34160 0.34180 0.34223 0.34242 Eigenvalues --- 0.34267 0.34302 0.34320 0.34355 0.34406 Eigenvalues --- 0.34515 0.34535 0.34799 0.37168 0.37621 Eigenvalues --- 0.38193 0.38710 0.39278 0.39819 0.40169 Eigenvalues --- 0.40376 0.41075 0.41625 0.41703 0.42598 Eigenvalues --- 0.43214 0.43990 0.44039 0.44549 0.48401 Eigenvalues --- 0.48461 0.49454 0.49540 0.50323 0.50415 Eigenvalues --- 0.51045 0.51220 0.51291 0.51435 0.51653 Eigenvalues --- 0.51970 0.52073 0.53149 0.53442 0.54924 Eigenvalues --- 0.55615 0.55842 0.56338 0.56679 0.57431 Eigenvalues --- 0.60028 0.61048 0.61166 0.61199 0.63702 Eigenvalues --- 0.65494 0.70600 0.72427 0.76873 0.79524 Eigenvalues --- 0.89870 0.93883 0.95180 0.95912 0.98961 Eigenvalues --- 0.99302 0.99488 1.010821000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.736 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 0.70446 0.29554 Cosine: 0.736 > 0.500 Length: 1.182 GDIIS step was calculated using 2 of the last 34 vectors. Iteration 1 RMS(Cart)= 0.12708029 RMS(Int)= 0.00137020 Iteration 2 RMS(Cart)= 0.00581692 RMS(Int)= 0.00002683 Iteration 3 RMS(Cart)= 0.00000940 RMS(Int)= 0.00002663 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002663 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.53740 0.00018 0.00039 -0.00029 0.00010 2.53749 R2 2.52679 0.00017 -0.00003 0.00030 0.00027 2.52706 R3 2.05698 -0.00024 -0.00049 0.00036 -0.00013 2.05685 R4 2.47893 0.00006 0.00001 0.00009 0.00011 2.47904 R5 2.61986 -0.00046 -0.00030 0.00034 0.00002 2.61988 R6 2.04079 -0.00022 -0.00040 -0.00003 -0.00043 2.04036 R7 2.85788 0.00035 0.00028 0.00071 0.00101 2.85889 R8 2.87355 -0.00034 -0.00039 0.00026 -0.00013 2.87343 R9 2.08448 0.00009 0.00003 0.00017 0.00020 2.08468 R10 2.09271 0.00002 0.00004 -0.00034 -0.00030 2.09241 R11 2.53012 0.00085 0.00058 0.00017 0.00076 2.53088 R12 2.05335 -0.00040 -0.00088 0.00066 -0.00023 2.05312 R13 2.64761 0.00000 -0.00127 0.00018 -0.00110 2.64651 R14 2.04296 -0.00033 -0.00040 0.00057 0.00017 2.04313 R15 2.55715 -0.00078 -0.00027 -0.00032 -0.00059 2.55656 R16 2.59638 -0.00035 -0.00012 -0.00039 -0.00051 2.59587 R17 2.05350 -0.00041 -0.00096 0.00082 -0.00014 2.05336 R18 2.85374 0.00024 0.00009 0.00075 0.00084 2.85458 R19 2.74784 -0.00025 -0.00098 0.00211 0.00113 2.74897 R20 2.06858 0.00010 0.00013 -0.00043 -0.00029 2.06829 R21 2.06838 -0.00010 -0.00007 -0.00044 -0.00050 2.06788 R22 2.85265 -0.00050 -0.00027 0.00010 -0.00017 2.85248 R23 2.75259 -0.00071 0.00035 0.00198 0.00233 2.75492 R24 2.06635 0.00019 0.00015 -0.00043 -0.00028 2.06607 R25 2.06489 -0.00022 -0.00039 0.00034 -0.00005 2.06484 R26 2.66531 -0.00006 0.00010 -0.00043 -0.00033 2.66498 R27 2.64341 -0.00003 0.00012 0.00023 0.00035 2.64376 R28 2.61462 -0.00022 -0.00039 0.00003 -0.00035 2.61428 R29 2.57011 -0.00049 -0.00010 0.00118 0.00108 2.57119 R30 2.54218 -0.00001 -0.00027 0.00012 -0.00014 2.54203 R31 2.53201 0.00044 -0.00006 0.00088 0.00082 2.53283 R32 2.61212 -0.00011 -0.00057 0.00012 -0.00046 2.61166 R33 2.90025 0.00008 0.00012 0.00080 0.00090 2.90115 R34 2.70974 0.00065 -0.00007 0.00282 0.00275 2.71249 R35 2.07368 -0.00011 0.00009 -0.00100 -0.00091 2.07277 R36 2.91461 -0.00009 0.00028 -0.00099 -0.00071 2.91390 R37 2.72510 -0.00061 0.00107 -0.00046 0.00061 2.72572 R38 2.06950 -0.00006 -0.00045 -0.00032 -0.00077 2.06873 R39 2.91782 -0.00075 -0.00181 0.00065 -0.00118 2.91664 R40 2.68764 -0.00015 -0.00054 -0.00010 -0.00064 2.68700 R41 2.07506 -0.00008 0.00021 0.00016 0.00038 2.07544 R42 2.90603 -0.00026 -0.00064 -0.00016 -0.00081 2.90523 R43 2.64497 0.00060 0.00061 -0.00032 0.00029 2.64526 R44 2.07229 -0.00005 -0.00012 0.00035 0.00024 2.07252 R45 2.90531 0.00030 0.00177 -0.00456 -0.00278 2.90254 R46 2.66748 0.00071 0.00207 -0.00087 0.00120 2.66868 R47 2.07356 -0.00011 0.00020 -0.00079 -0.00059 2.07297 R48 2.92596 0.00011 -0.00034 0.00082 0.00048 2.92644 R49 2.69226 -0.00054 0.00001 -0.00013 -0.00011 2.69215 R50 2.06962 0.00004 -0.00006 0.00016 0.00010 2.06972 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-0.00030 3.10144 D79 -0.00919 -0.00003 -0.00104 0.00041 -0.00064 -0.00982 D80 3.12926 0.00012 0.00078 -0.00008 0.00070 3.12996 D81 0.01080 0.00006 -0.00158 0.00135 -0.00022 0.01058 D82 3.11278 -0.00011 0.01223 -0.02061 -0.00835 3.10443 D83 -3.12819 -0.00007 -0.00308 0.00175 -0.00133 -3.12952 D84 -0.02621 -0.00024 0.01072 -0.02020 -0.00946 -0.03567 D85 -2.71776 -0.00020 -0.00924 0.01644 0.00719 -2.71056 D86 1.48825 -0.00017 -0.01134 0.01721 0.00586 1.49411 D87 -0.66768 -0.00016 -0.00965 0.01615 0.00650 -0.66118 D88 -0.61428 0.00008 -0.00951 0.02196 0.01244 -0.60184 D89 -2.69146 0.00011 -0.01161 0.02273 0.01111 -2.68035 D90 1.43579 0.00012 -0.00992 0.02166 0.01175 1.44754 D91 1.43178 0.00002 -0.00857 0.01678 0.00822 1.44001 D92 -0.64540 0.00005 -0.01067 0.01756 0.00690 -0.63850 D93 -2.80133 0.00006 -0.00898 0.01649 0.00753 -2.79380 D94 2.50095 0.00014 0.02117 -0.03852 -0.01735 2.48360 D95 0.37030 -0.00019 0.02031 -0.04290 -0.02258 0.34772 D96 -1.66424 -0.00013 0.01987 -0.04146 -0.02159 -1.68583 D97 -2.75166 -0.00039 -0.00114 -0.01058 -0.01173 -2.76338 D98 1.35788 -0.00017 0.00114 -0.01258 -0.01144 1.34644 D99 -0.74387 -0.00022 0.00000 -0.01300 -0.01301 -0.75687 D100 -0.64323 -0.00029 -0.00051 -0.00627 -0.00678 -0.65000 D101 -2.81688 -0.00008 0.00177 -0.00826 -0.00649 -2.82337 D102 1.36456 -0.00013 0.00063 -0.00869 -0.00806 1.35650 D103 1.41000 -0.00020 -0.00173 -0.00763 -0.00935 1.40066 D104 -0.76365 0.00002 0.00056 -0.00962 -0.00906 -0.77271 D105 -2.86539 -0.00003 -0.00058 -0.01005 -0.01063 -2.87602 D106 2.51188 0.00069 0.00132 0.00961 0.01093 2.52281 D107 0.39105 0.00021 -0.00113 0.00718 0.00605 0.39711 D108 -1.65931 0.00014 -0.00201 0.01144 0.00943 -1.64988 D109 0.61682 -0.00007 -0.00335 0.00427 0.00097 0.61779 D110 -1.36838 -0.00027 -0.00206 0.00506 0.00301 -1.36537 D111 2.72003 0.00002 -0.00040 0.00337 0.00299 2.72302 D112 2.66469 -0.00016 -0.00262 0.00403 0.00144 2.66613 D113 0.67949 -0.00036 -0.00134 0.00482 0.00349 0.68297 D114 -1.51529 -0.00007 0.00032 0.00313 0.00346 -1.51183 D115 -1.42946 -0.00013 -0.00104 0.00096 -0.00006 -1.42952 D116 2.86853 -0.00033 0.00025 0.00175 0.00198 2.87051 D117 0.67375 -0.00005 0.00191 0.00006 0.00196 0.67571 D118 -2.64684 -0.00008 -0.00958 0.00865 -0.00091 -2.64775 D119 1.68100 -0.00017 -0.00975 0.00758 -0.00220 1.67880 D120 -0.50124 -0.00014 -0.01205 0.01161 -0.00044 -0.50167 D121 0.64315 0.00018 0.00203 0.00243 0.00446 0.64761 D122 -1.39015 0.00019 0.00185 0.00119 0.00304 -1.38711 D123 2.75623 0.00017 0.00265 -0.00060 0.00205 2.75827 D124 2.81192 -0.00006 0.00044 -0.00006 0.00038 2.81230 D125 0.77862 -0.00006 0.00026 -0.00130 -0.00104 0.77758 D126 -1.35818 -0.00008 0.00106 -0.00309 -0.00204 -1.36023 D127 -1.37520 0.00013 0.00272 0.00176 0.00448 -1.37072 D128 2.87468 0.00014 0.00254 0.00052 0.00306 2.87774 D129 0.73788 0.00012 0.00334 -0.00127 0.00206 0.73994 D130 1.15152 0.00006 0.02486 -0.03198 -0.00713 1.14439 D131 -0.87897 0.00037 0.02673 -0.03051 -0.00378 -0.88275 D132 -2.99862 0.00010 0.02456 -0.03074 -0.00618 -3.00480 D133 1.65217 -0.00014 0.01584 -0.03533 -0.01952 1.63265 D134 -0.42261 -0.00001 0.01542 -0.02995 -0.01456 -0.43716 D135 -2.51710 0.00006 0.01435 -0.02676 -0.01245 -2.52955 D136 -2.62484 -0.00036 0.01491 -0.03565 -0.02074 -2.64558 D137 1.58357 -0.00023 0.01449 -0.03027 -0.01578 1.56779 D138 -0.51093 -0.00016 0.01342 -0.02708 -0.01367 -0.52460 D139 -0.47564 -0.00024 0.01341 -0.03480 -0.02140 -0.49704 D140 -2.55042 -0.00011 0.01298 -0.02941 -0.01643 -2.56685 D141 1.63827 -0.00004 0.01191 -0.02623 -0.01433 1.62394 D142 -0.65289 0.00015 -0.00552 -0.01617 -0.02164 -0.67453 D143 -2.57240 0.00009 -0.00692 -0.01317 -0.02013 -2.59252 D144 1.56190 -0.00007 -0.00647 -0.01416 -0.02063 1.54126 D145 1.66534 0.00049 -0.00147 0.00426 0.00278 1.66812 D146 -0.44057 -0.00014 -0.00269 0.00114 -0.00155 -0.44212 D147 -2.51261 0.00025 -0.00189 -0.00012 -0.00201 -2.51462 D148 -2.66217 0.00042 -0.00198 0.00577 0.00379 -2.65838 D149 1.51510 -0.00021 -0.00319 0.00265 -0.00054 1.51456 D150 -0.55693 0.00017 -0.00239 0.00139 -0.00100 -0.55793 D151 -0.45903 0.00043 -0.00203 0.00547 0.00344 -0.45559 D152 -2.56494 -0.00020 -0.00324 0.00234 -0.00089 -2.56584 D153 1.64621 0.00019 -0.00244 0.00109 -0.00135 1.64485 D154 -2.89281 -0.00018 0.00132 0.00658 0.00791 -2.88490 D155 1.47134 -0.00009 0.00166 0.00641 0.00807 1.47941 D156 -0.73814 -0.00010 0.00114 0.00823 0.00937 -0.72877 D157 -1.99501 -0.00020 0.05299 -0.14598 -0.09304 -2.08805 D158 1.19531 -0.00002 0.03599 -0.11911 -0.08317 1.11215 D159 0.06674 -0.00007 0.05405 -0.15010 -0.09598 -0.02925 D160 -3.02612 0.00011 0.03705 -0.12322 -0.08611 -3.11223 D161 2.16051 -0.00043 0.05565 -0.15455 -0.09891 2.06160 D162 -0.93235 -0.00026 0.03865 -0.12767 -0.08903 -1.02139 D163 0.03783 0.00004 -0.02290 0.04632 0.02336 0.06120 D164 -2.08702 -0.00014 -0.02718 0.05615 0.02894 -2.05809 D165 2.12494 0.00013 -0.02596 0.05194 0.02596 2.15089 D166 -1.93691 0.00019 -0.01025 0.05971 0.04944 -1.88747 D167 1.27417 0.00004 0.00514 0.02372 0.02886 1.30304 D168 0.13595 0.00014 -0.01094 0.06245 0.05151 0.18746 D169 -2.93616 -0.00001 0.00445 0.02647 0.03093 -2.90523 D170 2.21882 0.00028 -0.01120 0.06198 0.05077 2.26960 D171 -0.85328 0.00013 0.00420 0.02599 0.03020 -0.82308 D172 0.03312 -0.00005 0.00226 -0.00505 -0.00278 0.03033 D173 -2.10408 0.00049 0.00513 -0.00789 -0.00276 -2.10684 D174 2.11291 0.00003 0.00416 -0.00451 -0.00035 2.11256 D175 0.00371 0.00008 -0.00304 -0.00363 -0.00666 -0.00295 D176 -3.11123 -0.00000 -0.00301 -0.00599 -0.00899 -3.12022 D177 -3.13880 0.00011 -0.00218 -0.00252 -0.00471 3.13968 D178 0.02944 0.00002 -0.00215 -0.00488 -0.00704 0.02241 D179 2.97686 -0.00007 -0.00236 0.00496 0.00261 2.97947 D180 0.34284 -0.00004 0.00347 -0.01542 -0.01195 0.33089 D181 -0.19057 0.00001 -0.00238 0.00725 0.00487 -0.18570 D182 -2.82460 0.00005 0.00346 -0.01314 -0.00968 -2.83428 D183 3.03881 0.00010 0.01042 -0.03084 -0.02041 3.01839 D184 0.79044 0.00001 0.00981 -0.02888 -0.01907 0.77137 D185 -1.08255 -0.00027 0.01156 -0.03491 -0.02336 -1.10591 D186 -0.07203 -0.00014 0.01118 -0.02995 -0.01877 -0.09080 D187 -2.33499 -0.00067 0.01006 -0.02783 -0.01777 -2.35276 D188 2.06790 0.00069 0.01170 -0.03072 -0.01901 2.04888 D189 2.92545 -0.00037 0.02828 -0.06666 -0.03837 2.88707 D190 0.69945 -0.00029 0.02874 -0.06653 -0.03779 0.66166 D191 -1.52588 0.00020 0.03114 -0.06954 -0.03841 -1.56429 D192 2.59423 0.00051 -0.01101 0.04535 0.03434 2.62857 D193 0.34775 -0.00014 -0.01035 0.04584 0.03550 0.38325 D194 -1.88873 0.00094 -0.01170 0.04662 0.03492 -1.85381 D195 -2.79028 0.00038 0.03787 -0.07254 -0.03466 -2.82494 D196 -0.61244 0.00042 0.03960 -0.07614 -0.03653 -0.64897 D197 1.64872 0.00045 0.03894 -0.07485 -0.03591 1.61280 D198 -3.08849 -0.00023 -0.02130 0.07719 0.05589 -3.03260 D199 -0.92001 0.00059 -0.02367 0.08164 0.05797 -0.86204 D200 1.35595 -0.00047 -0.02299 0.08344 0.06046 1.41641 Item Value Threshold Converged? Maximum Force 0.002529 0.002500 NO RMS Force 0.000363 0.001667 YES Maximum Displacement 0.625811 0.010000 NO RMS Displacement 0.125159 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H29N7O14P2)] Deg. of freedom 213 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -9.152782 2.147650 -0.925763 2 6 0 -5.151375 1.775048 0.747583 3 6 0 8.870401 0.643081 -1.827241 4 6 0 7.759450 -0.377969 -1.936736 5 6 0 6.702617 -0.412506 -1.114789 6 6 0 7.576993 1.367623 0.195077 7 6 0 -2.528757 -1.355646 0.061594 8 6 0 2.686936 -1.249105 -0.791320 9 6 0 -6.799955 2.924165 0.058839 10 6 0 -7.759245 3.885600 -0.320905 11 6 0 -7.173771 1.587993 -0.120488 12 6 0 -3.990200 -1.728239 -0.023324 13 6 0 3.249995 -0.270695 0.210765 14 6 0 -4.614133 -1.409407 -1.389327 15 6 0 3.401521 1.148646 -0.372480 16 6 0 -6.104238 -1.260638 -1.015700 17 6 0 4.456285 1.730653 0.582650 18 6 0 -6.019576 -0.615744 0.375739 19 6 0 5.373780 0.508600 0.833591 20 6 0 8.682475 1.485999 -0.575740 21 6 0 9.686635 2.480876 -0.126394 22 7 0 -7.518340 5.222397 -0.242054 23 7 0 10.810830 2.591466 -0.918574 24 7 0 -8.941842 3.468501 -0.807750 25 7 0 -8.335124 1.136392 -0.614214 26 7 0 -5.531488 3.022173 0.602181 27 7 0 -6.092117 0.850049 0.321632 28 7 0 6.549437 0.491214 -0.055949 29 8 0 -4.386885 -2.485656 -2.290351 30 8 0 2.208273 1.874430 -0.466669 31 8 0 -6.675251 -2.542543 -0.857624 32 8 0 3.741406 2.096965 1.759220 33 8 0 -0.487051 -1.817170 3.309437 34 8 0 1.283409 -4.745740 -0.152107 35 8 0 9.565415 3.158484 0.894982 36 8 0 0.171937 -0.344142 1.272614 37 8 0 0.074853 -2.775601 -1.393524 38 8 0 -4.761706 -0.974600 0.923851 39 8 0 4.582903 -0.642611 0.617601 40 8 0 -2.025027 -1.786257 1.356572 41 8 0 2.377649 -2.520739 -0.148988 42 8 0 0.249116 -2.960904 1.209964 43 15 0 -0.482506 -1.583924 1.730397 44 15 0 0.937839 -3.181798 -0.260206 45 1 0 -10.124805 1.866394 -1.326711 46 1 0 -4.215344 1.449897 1.176415 47 1 0 9.847981 0.132341 -1.805851 48 1 0 8.898775 1.275631 -2.735585 49 1 0 7.827216 -1.130295 -2.717646 50 1 0 5.923790 -1.159090 -1.185415 51 1 0 7.485430 1.990947 1.080383 52 1 0 -1.970983 -1.858032 -0.734900 53 1 0 -2.391410 -0.273144 -0.020618 54 1 0 3.410101 -1.470905 -1.580737 55 1 0 1.781074 -0.824738 -1.230921 56 1 0 -4.112653 -2.799566 0.177617 57 1 0 2.593165 -0.235952 1.085860 58 1 0 -4.216413 -0.464686 -1.783702 59 1 0 3.822072 1.096455 -1.384031 60 1 0 -6.678383 -0.643275 -1.717529 61 1 0 5.003043 2.580289 0.159871 62 1 0 -6.829996 -0.985656 1.010889 63 1 0 5.738557 0.512406 1.869812 64 1 0 -8.316237 5.836250 -0.330753 65 1 0 -6.742923 5.533430 0.325884 66 1 0 11.424506 3.364831 -0.700237 67 1 0 10.817248 2.255867 -1.870547 68 1 0 -4.360816 -2.135704 -3.193612 69 1 0 1.904562 2.026733 0.445612 70 1 0 -6.278899 -3.095206 -1.555629 71 1 0 4.298787 2.674963 2.300830 72 1 0 -1.017002 -2.582910 3.590123 73 1 0 0.789397 -5.234048 -0.832259 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1177898 0.0227142 0.0203554 726 basis functions, 1396 primitive gaussians, 726 cartesian basis functions 173 alpha electrons 173 beta electrons nuclear repulsion energy 5930.0767194925 Hartrees. NAtoms= 73 NActive= 73 NUniq= 73 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 1.94D+04 ExpMxC= 2.91D+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) = -2936.89893306 A.U. after 12 cycles Convg = 0.6743D-08 -V/T = 2.0078 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001793751 RMS 0.000264821 Step number 35 out of a maximum of 421 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.12D+00 RLast= 3.57D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00024 0.00274 0.00295 0.00360 0.00399 Eigenvalues --- 0.00436 0.00513 0.00624 0.00760 0.00992 Eigenvalues --- 0.01166 0.01270 0.01400 0.01494 0.01744 Eigenvalues --- 0.01837 0.01912 0.01991 0.02088 0.02108 Eigenvalues --- 0.02189 0.02232 0.02261 0.02318 0.02349 Eigenvalues --- 0.02359 0.02393 0.02440 0.02542 0.02598 Eigenvalues --- 0.02626 0.02721 0.02822 0.02886 0.03103 Eigenvalues --- 0.03193 0.03212 0.03338 0.03534 0.03704 Eigenvalues --- 0.03774 0.03961 0.04303 0.04357 0.04387 Eigenvalues --- 0.04503 0.04782 0.04913 0.05015 0.05088 Eigenvalues --- 0.05173 0.05260 0.05313 0.05362 0.05506 Eigenvalues --- 0.05601 0.05661 0.05696 0.05720 0.05759 Eigenvalues --- 0.05785 0.05870 0.05914 0.05982 0.06076 Eigenvalues --- 0.06276 0.06505 0.07132 0.07153 0.07381 Eigenvalues --- 0.07875 0.07914 0.08238 0.08267 0.09781 Eigenvalues --- 0.09946 0.10146 0.11112 0.11753 0.11890 Eigenvalues --- 0.12794 0.13403 0.13822 0.13985 0.14371 Eigenvalues --- 0.14814 0.15056 0.15540 0.15808 0.15872 Eigenvalues --- 0.15927 0.15947 0.15987 0.15995 0.15999 Eigenvalues --- 0.16000 0.16002 0.16008 0.16018 0.16042 Eigenvalues --- 0.16074 0.16083 0.16202 0.16456 0.16640 Eigenvalues --- 0.16965 0.17484 0.17572 0.17911 0.18841 Eigenvalues --- 0.19761 0.20013 0.20311 0.21461 0.21769 Eigenvalues --- 0.21859 0.22104 0.22162 0.22525 0.23365 Eigenvalues --- 0.23428 0.23594 0.23641 0.23901 0.24459 Eigenvalues --- 0.24908 0.24978 0.24999 0.25011 0.25035 Eigenvalues --- 0.25054 0.25133 0.25501 0.25578 0.26493 Eigenvalues --- 0.27633 0.27697 0.27901 0.28156 0.28525 Eigenvalues --- 0.28818 0.30274 0.31650 0.33851 0.33907 Eigenvalues --- 0.34051 0.34142 0.34193 0.34221 0.34241 Eigenvalues --- 0.34254 0.34316 0.34330 0.34352 0.34406 Eigenvalues --- 0.34512 0.34524 0.34791 0.37193 0.37621 Eigenvalues --- 0.38160 0.38759 0.39454 0.39840 0.39993 Eigenvalues --- 0.40734 0.41116 0.41536 0.41822 0.42074 Eigenvalues --- 0.42904 0.43216 0.44042 0.44505 0.48403 Eigenvalues --- 0.48443 0.49469 0.49674 0.50332 0.50507 Eigenvalues --- 0.50995 0.51122 0.51238 0.51435 0.51475 Eigenvalues --- 0.51926 0.52155 0.53130 0.53439 0.54896 Eigenvalues --- 0.55521 0.55823 0.56245 0.56683 0.57454 Eigenvalues --- 0.59439 0.61048 0.61160 0.61192 0.63534 Eigenvalues --- 0.65340 0.70046 0.72000 0.76851 0.79075 Eigenvalues --- 0.89792 0.93866 0.95186 0.95863 0.98917 Eigenvalues --- 0.99302 0.99406 1.006261000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.22222 -0.47559 0.25337 Cosine: 0.707 > 0.500 Length: 1.139 GDIIS step was calculated using 3 of the last 35 vectors. Iteration 1 RMS(Cart)= 0.18412752 RMS(Int)= 0.00242036 Iteration 2 RMS(Cart)= 0.00957665 RMS(Int)= 0.00003220 Iteration 3 RMS(Cart)= 0.00002073 RMS(Int)= 0.00003145 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003145 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.53749 -0.00005 0.00035 -0.00066 -0.00031 2.53718 R2 2.52706 0.00006 0.00003 0.00034 0.00037 2.52743 R3 2.05685 -0.00021 -0.00045 0.00029 -0.00016 2.05669 R4 2.47904 -0.00005 0.00004 -0.00054 -0.00050 2.47853 R5 2.61988 -0.00032 -0.00026 -0.00040 -0.00065 2.61923 R6 2.04036 -0.00004 -0.00044 0.00064 0.00021 2.04056 R7 2.85889 -0.00005 0.00046 0.00047 0.00094 2.85983 R8 2.87343 -0.00019 -0.00037 0.00012 -0.00024 2.87318 R9 2.08468 0.00007 0.00007 0.00039 0.00046 2.08514 R10 2.09241 0.00009 -0.00003 -0.00012 -0.00016 2.09225 R11 2.53088 0.00031 0.00067 0.00021 0.00088 2.53176 R12 2.05312 -0.00031 -0.00081 0.00083 0.00002 2.05315 R13 2.64651 -0.00011 -0.00134 0.00100 -0.00034 2.64617 R14 2.04313 -0.00023 -0.00031 0.00070 0.00040 2.04353 R15 2.55656 -0.00031 -0.00036 -0.00057 -0.00094 2.55562 R16 2.59587 -0.00006 -0.00022 -0.00011 -0.00033 2.59554 R17 2.05336 -0.00038 -0.00085 0.00082 -0.00003 2.05333 R18 2.85458 -0.00013 0.00026 0.00103 0.00129 2.85588 R19 2.74897 -0.00013 -0.00059 0.00185 0.00126 2.75023 R20 2.06829 0.00000 0.00005 -0.00038 -0.00034 2.06795 R21 2.06788 -0.00005 -0.00017 -0.00076 -0.00093 2.06695 R22 2.85248 -0.00021 -0.00027 0.00005 -0.00023 2.85225 R23 2.75492 -0.00107 0.00082 0.00015 0.00096 2.75589 R24 2.06607 0.00013 0.00006 -0.00012 -0.00005 2.06602 R25 2.06484 -0.00009 -0.00034 0.00031 -0.00003 2.06481 R26 2.66498 0.00005 0.00001 -0.00037 -0.00036 2.66463 R27 2.64376 0.00004 0.00018 0.00019 0.00036 2.64412 R28 2.61428 -0.00030 -0.00041 0.00014 -0.00029 2.61398 R29 2.57119 -0.00054 0.00015 0.00024 0.00039 2.57159 R30 2.54203 -0.00008 -0.00026 -0.00011 -0.00037 2.54166 R31 2.53283 0.00041 0.00013 0.00147 0.00161 2.53444 R32 2.61166 0.00060 -0.00059 0.00238 0.00180 2.61346 R33 2.90115 -0.00022 0.00030 0.00034 0.00061 2.90176 R34 2.71249 0.00019 0.00055 0.00201 0.00255 2.71503 R35 2.07277 0.00012 -0.00012 -0.00075 -0.00087 2.07190 R36 2.91390 -0.00009 0.00008 -0.00228 -0.00219 2.91170 R37 2.72572 -0.00062 0.00105 -0.00314 -0.00209 2.72362 R38 2.06873 0.00000 -0.00056 -0.00011 -0.00067 2.06807 R39 2.91664 -0.00045 -0.00182 0.00151 -0.00031 2.91633 R40 2.68700 0.00013 -0.00061 0.00072 0.00012 2.68712 R41 2.07544 -0.00015 0.00027 -0.00002 0.00025 2.07569 R42 2.90523 0.00014 -0.00073 0.00095 0.00023 2.90546 R43 2.64526 0.00032 0.00058 0.00041 0.00100 2.64626 R44 2.07252 -0.00013 -0.00005 0.00006 0.00001 2.07254 R45 2.90254 0.00042 0.00090 -0.00343 -0.00250 2.90003 R46 2.66868 0.00061 0.00204 -0.00100 0.00104 2.66972 R47 2.07297 -0.00033 0.00004 -0.00173 -0.00169 2.07128 R48 2.92644 0.00035 -0.00018 0.00312 0.00293 2.92938 R49 2.69215 -0.00051 -0.00002 -0.00145 -0.00146 2.69069 R50 2.06972 0.00002 -0.00003 0.00028 0.00025 2.06997 R51 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0.00254 0.00290 3.10434 D79 -0.00982 0.00004 -0.00103 0.00390 0.00290 -0.00693 D80 3.12996 0.00013 0.00083 0.00135 0.00217 3.13213 D81 0.01058 0.00012 -0.00140 0.00576 0.00436 0.01494 D82 3.10443 -0.00022 0.00863 -0.03761 -0.02921 3.07522 D83 -3.12952 0.00005 -0.00294 0.00787 0.00497 -3.12455 D84 -0.03567 -0.00029 0.00709 -0.03550 -0.02860 -0.06427 D85 -2.71056 -0.00011 -0.00632 0.02217 0.01584 -2.69472 D86 1.49411 -0.00000 -0.00842 0.02469 0.01627 1.51038 D87 -0.66118 0.00001 -0.00683 0.02533 0.01850 -0.64268 D88 -0.60184 -0.00002 -0.00539 0.03177 0.02640 -0.57544 D89 -2.68035 0.00009 -0.00749 0.03430 0.02683 -2.65352 D90 1.44754 0.00010 -0.00590 0.03493 0.02906 1.47660 D91 1.44001 0.00001 -0.00552 0.02681 0.02130 1.46130 D92 -0.63850 0.00011 -0.00761 0.02934 0.02172 -0.61678 D93 -2.79380 0.00012 -0.00603 0.02997 0.02396 -2.76984 D94 2.48360 -0.00009 0.01430 -0.04776 -0.03346 2.45014 D95 0.34772 -0.00018 0.01240 -0.05489 -0.04251 0.30521 D96 -1.68583 -0.00013 0.01224 -0.05295 -0.04071 -1.72654 D97 -2.76338 -0.00016 -0.00359 -0.02002 -0.02361 -2.78699 D98 1.34644 -0.00014 -0.00156 -0.02370 -0.02527 1.32117 D99 -0.75687 -0.00004 -0.00289 -0.02407 -0.02697 -0.78384 D100 -0.65000 -0.00017 -0.00195 -0.01446 -0.01640 -0.66641 D101 -2.82337 -0.00015 0.00008 -0.01814 -0.01807 -2.84144 D102 1.35650 -0.00005 -0.00125 -0.01851 -0.01976 1.33674 D103 1.40066 -0.00010 -0.00356 -0.01658 -0.02013 1.38053 D104 -0.77271 -0.00008 -0.00153 -0.02026 -0.02179 -0.79450 D105 -2.87602 0.00002 -0.00286 -0.02062 -0.02349 -2.89951 D106 2.52281 0.00051 0.00356 0.03140 0.03495 2.55776 D107 0.39711 0.00011 0.00038 0.02600 0.02636 0.42346 D108 -1.64988 0.00020 0.00037 0.03258 0.03295 -1.61693 D109 0.61779 0.00010 -0.00265 -0.00054 -0.00317 0.61462 D110 -1.36537 0.00004 -0.00110 -0.00146 -0.00255 -1.36792 D111 2.72302 0.00016 0.00032 -0.00169 -0.00136 2.72165 D112 2.66613 -0.00012 -0.00193 -0.00452 -0.00643 2.65970 D113 0.68297 -0.00017 -0.00037 -0.00544 -0.00581 0.67716 D114 -1.51183 -0.00005 0.00104 -0.00567 -0.00462 -1.51646 D115 -1.42952 -0.00008 -0.00090 -0.00872 -0.00960 -1.43912 D116 2.87051 -0.00013 0.00065 -0.00964 -0.00899 2.86152 D117 0.67571 -0.00001 0.00207 -0.00987 -0.00780 0.66790 D118 -2.64775 -0.00008 -0.00841 -0.01231 -0.02072 -2.66847 D119 1.67880 -0.00013 -0.00885 -0.01259 -0.02144 1.65736 D120 -0.50167 -0.00011 -0.01043 -0.00864 -0.01906 -0.52074 D121 0.64761 0.00002 0.00274 -0.00225 0.00046 0.64807 D122 -1.38711 0.00014 0.00226 -0.00358 -0.00132 -1.38843 D123 2.75827 0.00005 0.00273 -0.00512 -0.00241 2.75587 D124 2.81230 -0.00003 0.00046 -0.00336 -0.00292 2.80938 D125 0.77758 0.00009 -0.00001 -0.00468 -0.00470 0.77288 D126 -1.36023 0.00000 0.00045 -0.00623 -0.00578 -1.36601 D127 -1.37072 -0.00001 0.00333 -0.00178 0.00154 -1.36918 D128 2.87774 0.00011 0.00286 -0.00311 -0.00024 2.87750 D129 0.73994 0.00002 0.00332 -0.00465 -0.00133 0.73861 D130 1.14439 -0.00005 0.01973 -0.04895 -0.02924 1.11515 D131 -0.88275 0.00003 0.02208 -0.04866 -0.02655 -0.90930 D132 -3.00480 -0.00010 0.01968 -0.04804 -0.02838 -3.03318 D133 1.63265 0.00004 0.00925 -0.03409 -0.02487 1.60778 D134 -0.43716 -0.00009 0.00998 -0.03222 -0.02226 -0.45943 D135 -2.52955 0.00015 0.00954 -0.02593 -0.01641 -2.54596 D136 -2.64558 -0.00020 0.00818 -0.03497 -0.02680 -2.67238 D137 1.56779 -0.00034 0.00891 -0.03310 -0.02419 1.54360 D138 -0.52460 -0.00010 0.00847 -0.02681 -0.01834 -0.54293 D139 -0.49704 -0.00008 0.00674 -0.03504 -0.02831 -0.52535 D140 -2.56685 -0.00021 0.00748 -0.03317 -0.02570 -2.59255 D141 1.62394 0.00003 0.00703 -0.02688 -0.01985 1.60410 D142 -0.67453 0.00024 -0.00954 0.01280 0.00329 -0.67124 D143 -2.59252 0.00028 -0.01040 0.01517 0.00474 -2.58778 D144 1.54126 0.00016 -0.01014 0.01496 0.00483 1.54609 D145 1.66812 -0.00004 -0.00064 0.01701 0.01637 1.68450 D146 -0.44212 -0.00002 -0.00265 0.01694 0.01431 -0.42781 D147 -2.51462 0.00008 -0.00206 0.01571 0.01366 -2.50095 D148 -2.65838 0.00006 -0.00085 0.01949 0.01863 -2.63975 D149 1.51456 0.00007 -0.00286 0.01943 0.01657 1.53113 D150 -0.55793 0.00017 -0.00228 0.01819 0.01592 -0.54202 D151 -0.45559 0.00002 -0.00097 0.01906 0.01809 -0.43750 D152 -2.56584 0.00004 -0.00297 0.01900 0.01602 -2.54981 D153 1.64485 0.00014 -0.00239 0.01776 0.01538 1.66023 D154 -2.88490 -0.00022 0.00289 -0.01063 -0.00776 -2.89266 D155 1.47941 -0.00010 0.00321 -0.01173 -0.00849 1.47091 D156 -0.72877 -0.00013 0.00306 -0.00996 -0.00690 -0.73568 D157 -2.08805 -0.00007 0.02475 -0.12138 -0.09665 -2.18470 D158 1.11215 0.00028 0.01238 -0.06869 -0.05634 1.05581 D159 -0.02925 -0.00002 0.02501 -0.12287 -0.09783 -0.12707 D160 -3.11223 0.00033 0.01263 -0.07017 -0.05752 3.11344 D161 2.06160 -0.00044 0.02573 -0.13530 -0.10958 1.95202 D162 -1.02139 -0.00009 0.01335 -0.08261 -0.06927 -1.09066 D163 0.06120 0.00014 -0.01444 0.05554 0.04105 0.10225 D164 -2.05809 -0.00034 -0.01687 0.06014 0.04325 -2.01484 D165 2.15089 0.00014 -0.01649 0.06429 0.04776 2.19866 D166 -1.88747 0.00021 0.00220 0.06499 0.06720 -1.82027 D167 1.30304 0.00007 0.01082 0.02397 0.03483 1.33787 D168 0.18746 0.00017 0.00207 0.06778 0.06981 0.25727 D169 -2.90523 0.00003 0.01069 0.02677 0.03745 -2.86778 D170 2.26960 0.00014 0.00168 0.06598 0.06766 2.33725 D171 -0.82308 0.00001 0.01031 0.02497 0.03529 -0.78779 D172 0.03033 -0.00001 0.00132 -0.02654 -0.02518 0.00515 D173 -2.10684 -0.00020 0.00378 -0.03134 -0.02755 -2.13439 D174 2.11256 -0.00017 0.00349 -0.02722 -0.02373 2.08883 D175 -0.00295 0.00010 -0.00408 0.00080 -0.00328 -0.00622 D176 -3.12022 0.00009 -0.00458 -0.00145 -0.00602 -3.12625 D177 3.13968 0.00009 -0.00292 0.00070 -0.00222 3.13746 D178 0.02241 0.00008 -0.00341 -0.00156 -0.00497 0.01744 D179 2.97947 -0.00005 -0.00144 0.00696 0.00553 2.98501 D180 0.33089 0.00002 0.00032 -0.02122 -0.02092 0.30997 D181 -0.18570 -0.00004 -0.00095 0.00913 0.00820 -0.17750 D182 -2.83428 0.00003 0.00081 -0.01905 -0.01826 -2.85254 D183 3.01839 0.00000 0.00440 -0.02816 -0.02376 2.99463 D184 0.77137 -0.00015 0.00417 -0.02827 -0.02409 0.74728 D185 -1.10591 0.00003 0.00472 -0.02725 -0.02254 -1.12845 D186 -0.09080 -0.00011 0.00541 -0.03131 -0.02590 -0.11670 D187 -2.35276 -0.00035 0.00468 -0.03044 -0.02577 -2.37852 D188 2.04888 0.00036 0.00581 -0.03206 -0.02625 2.02263 D189 2.88707 -0.00033 0.01572 -0.06931 -0.05358 2.83349 D190 0.66166 -0.00025 0.01624 -0.06948 -0.05324 0.60841 D191 -1.56429 -0.00014 0.01816 -0.07131 -0.05316 -1.61745 D192 2.62857 0.00034 -0.00181 0.05284 0.05102 2.67959 D193 0.38325 0.00001 -0.00098 0.05126 0.05028 0.43353 D194 -1.85381 0.00087 -0.00227 0.05439 0.05212 -1.80169 D195 -2.82494 0.00015 0.02477 -0.04971 -0.02494 -2.84988 D196 -0.64897 0.00008 0.02583 -0.05194 -0.02610 -0.67508 D197 1.61280 0.00012 0.02540 -0.05290 -0.02751 1.58529 D198 -3.03260 -0.00019 -0.00584 0.05547 0.04963 -2.98297 D199 -0.86204 0.00036 -0.00741 0.06221 0.05479 -0.80725 D200 1.41641 -0.00041 -0.00627 0.06296 0.05669 1.47310 Item Value Threshold Converged? Maximum Force 0.001794 0.002500 YES RMS Force 0.000265 0.001667 YES Maximum Displacement 0.865397 0.010000 NO RMS Displacement 0.182299 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H29N7O14P2)] Deg. of freedom 213 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -8.916126 2.396046 -0.981598 2 6 0 -4.999704 1.799316 0.826671 3 6 0 8.830346 0.843268 -1.792907 4 6 0 7.743705 -0.186892 -2.012538 5 6 0 6.674274 -0.315606 -1.215868 6 6 0 7.484151 1.365981 0.256418 7 6 0 -2.571867 -1.426075 0.053075 8 6 0 2.666108 -1.384754 -0.931904 9 6 0 -6.546981 3.035266 0.060575 10 6 0 -7.427117 4.049341 -0.369867 11 6 0 -7.001582 1.722141 -0.103229 12 6 0 -4.046713 -1.755827 0.057499 13 6 0 3.203240 -0.408642 0.086343 14 6 0 -4.734455 -1.472891 -1.285952 15 6 0 3.309418 1.027710 -0.461114 16 6 0 -6.193856 -1.239678 -0.841659 17 6 0 4.324236 1.623910 0.528129 18 6 0 -6.004228 -0.539756 0.510837 19 6 0 5.282914 0.429064 0.765346 20 6 0 8.600672 1.571899 -0.478361 21 6 0 9.573006 2.546118 0.075605 22 7 0 -7.099953 5.368807 -0.308099 23 7 0 10.710600 2.746156 -0.677275 24 7 0 -8.620174 3.702047 -0.884651 25 7 0 -8.177435 1.340290 -0.623123 26 7 0 -5.293255 3.064550 0.644292 27 7 0 -5.982101 0.926242 0.386511 28 7 0 6.484345 0.488390 -0.085234 29 8 0 -4.602640 -2.601861 -2.140366 30 8 0 2.087854 1.705031 -0.560978 31 8 0 -6.808766 -2.487319 -0.594358 32 8 0 3.577169 1.935953 1.699397 33 8 0 -0.420503 -1.808104 3.234994 34 8 0 1.215105 -4.851618 -0.204229 35 8 0 9.413223 3.134854 1.145599 36 8 0 0.156797 -0.390656 1.136410 37 8 0 -0.001534 -2.879461 -1.441211 38 8 0 -4.749280 -0.954600 1.021159 39 8 0 4.546192 -0.744906 0.487206 40 8 0 -2.010912 -1.866025 1.321872 41 8 0 2.360695 -2.663109 -0.299985 42 8 0 0.274928 -3.007790 1.153363 43 15 0 -0.463788 -1.626464 1.649795 44 15 0 0.898355 -3.283437 -0.336597 45 1 0 -9.892111 2.170458 -1.407127 46 1 0 -4.098502 1.422606 1.287034 47 1 0 9.817827 0.350936 -1.795483 48 1 0 8.862971 1.552107 -2.642798 49 1 0 7.842905 -0.867904 -2.853261 50 1 0 5.914342 -1.070582 -1.363907 51 1 0 7.361734 1.911891 1.187892 52 1 0 -2.072650 -1.957541 -0.762917 53 1 0 -2.406070 -0.349675 -0.048074 54 1 0 3.401681 -1.596996 -1.712395 55 1 0 1.762248 -0.966699 -1.381518 56 1 0 -4.184537 -2.815044 0.304817 57 1 0 2.546183 -0.411017 0.961513 58 1 0 -4.321864 -0.568235 -1.752710 59 1 0 3.752298 1.016727 -1.464396 60 1 0 -6.780799 -0.630170 -1.538347 61 1 0 4.848023 2.502282 0.135737 62 1 0 -6.798664 -0.824418 1.206865 63 1 0 5.618351 0.410414 1.811316 64 1 0 -7.854192 6.031017 -0.427076 65 1 0 -6.326872 5.637675 0.284292 66 1 0 11.306215 3.506845 -0.380147 67 1 0 10.755426 2.477339 -1.648788 68 1 0 -4.631992 -2.299744 -3.060762 69 1 0 1.746513 1.800122 0.345671 70 1 0 -6.472603 -3.088228 -1.283995 71 1 0 4.107898 2.514408 2.266727 72 1 0 -0.945909 -2.560368 3.557748 73 1 0 0.666189 -5.347789 -0.834811 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1136899 0.0234119 0.0207300 726 basis functions, 1396 primitive gaussians, 726 cartesian basis functions 173 alpha electrons 173 beta electrons nuclear repulsion energy 5947.9617154971 Hartrees. NAtoms= 73 NActive= 73 NUniq= 73 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 1.94D+04 ExpMxC= 2.91D+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) = -2936.89940670 A.U. after 12 cycles Convg = 0.6591D-08 -V/T = 2.0078 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001096142 RMS 0.000257105 Step number 36 out of a maximum of 421 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.24D+00 RLast= 4.33D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00007 0.00262 0.00298 0.00315 0.00380 Eigenvalues --- 0.00409 0.00528 0.00677 0.00795 0.01044 Eigenvalues --- 0.01204 0.01251 0.01399 0.01512 0.01753 Eigenvalues --- 0.01841 0.01932 0.01991 0.02090 0.02113 Eigenvalues --- 0.02188 0.02231 0.02261 0.02324 0.02344 Eigenvalues --- 0.02359 0.02394 0.02476 0.02551 0.02592 Eigenvalues --- 0.02628 0.02722 0.02823 0.02887 0.03093 Eigenvalues --- 0.03186 0.03230 0.03445 0.03505 0.03711 Eigenvalues --- 0.03791 0.03965 0.04296 0.04350 0.04449 Eigenvalues --- 0.04506 0.04854 0.04946 0.05046 0.05085 Eigenvalues --- 0.05176 0.05252 0.05341 0.05443 0.05503 Eigenvalues --- 0.05613 0.05677 0.05697 0.05744 0.05750 Eigenvalues --- 0.05857 0.05898 0.05972 0.06048 0.06209 Eigenvalues --- 0.06309 0.06528 0.07129 0.07315 0.07408 Eigenvalues --- 0.07895 0.07912 0.08248 0.08555 0.09755 Eigenvalues --- 0.09949 0.10198 0.11119 0.11739 0.11881 Eigenvalues --- 0.12972 0.13406 0.13864 0.13981 0.14409 Eigenvalues --- 0.14804 0.15068 0.15528 0.15823 0.15887 Eigenvalues --- 0.15940 0.15963 0.15994 0.15995 0.15999 Eigenvalues --- 0.16001 0.16003 0.16011 0.16023 0.16046 Eigenvalues --- 0.16100 0.16145 0.16208 0.16500 0.16654 Eigenvalues --- 0.16922 0.17508 0.17791 0.18198 0.18841 Eigenvalues --- 0.19799 0.20126 0.20367 0.21740 0.21846 Eigenvalues --- 0.22084 0.22154 0.22485 0.22614 0.23380 Eigenvalues --- 0.23427 0.23618 0.23700 0.23892 0.24396 Eigenvalues --- 0.24938 0.24982 0.25000 0.25008 0.25039 Eigenvalues --- 0.25128 0.25329 0.25549 0.25971 0.26685 Eigenvalues --- 0.27632 0.27711 0.27871 0.28160 0.28543 Eigenvalues --- 0.28966 0.30141 0.32155 0.33851 0.34003 Eigenvalues --- 0.34115 0.34181 0.34194 0.34220 0.34241 Eigenvalues --- 0.34286 0.34321 0.34347 0.34391 0.34488 Eigenvalues --- 0.34521 0.34528 0.34837 0.37189 0.37617 Eigenvalues --- 0.38173 0.38979 0.39781 0.39842 0.40401 Eigenvalues --- 0.40886 0.41115 0.41643 0.41915 0.42535 Eigenvalues --- 0.43176 0.44039 0.44502 0.45183 0.48404 Eigenvalues --- 0.48453 0.49468 0.49671 0.50401 0.50612 Eigenvalues --- 0.51061 0.51233 0.51435 0.51447 0.51755 Eigenvalues --- 0.52145 0.52165 0.53133 0.53668 0.54914 Eigenvalues --- 0.55701 0.55875 0.56317 0.56672 0.57515 Eigenvalues --- 0.59355 0.61064 0.61159 0.61211 0.63514 Eigenvalues --- 0.65285 0.69971 0.71946 0.76843 0.78943 Eigenvalues --- 0.89888 0.93892 0.95184 0.95991 0.99018 Eigenvalues --- 0.99364 0.99519 1.004841000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.120 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.09056 0.51098 -0.60153 Cosine: 0.878 > 0.500 Length: 1.193 GDIIS step was calculated using 3 of the last 36 vectors. Maximum step size ( 1.000) exceeded in Quadratic search. -- Step size scaled by 0.960 Iteration 1 RMS(Cart)= 0.37480754 RMS(Int)= 0.01115003 Iteration 2 RMS(Cart)= 0.04473754 RMS(Int)= 0.00034561 Iteration 3 RMS(Cart)= 0.00047538 RMS(Int)= 0.00029321 Iteration 4 RMS(Cart)= 0.00000020 RMS(Int)= 0.00029321 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.53718 -0.00003 0.00003 -0.00055 -0.00054 2.53664 R2 2.52743 -0.00029 0.00019 -0.00004 0.00015 2.52757 R3 2.05669 -0.00018 -0.00009 -0.00037 -0.00046 2.05622 R4 2.47853 0.00004 0.00002 -0.00063 -0.00064 2.47789 R5 2.61923 0.00028 -0.00004 -0.00064 -0.00052 2.61871 R6 2.04056 -0.00014 -0.00023 0.00025 0.00002 2.04058 R7 2.85983 -0.00014 0.00066 0.00125 0.00182 2.86165 R8 2.87318 -0.00005 -0.00010 -0.00034 -0.00055 2.87263 R9 2.08514 0.00003 0.00016 0.00073 0.00088 2.08603 R10 2.09225 0.00010 -0.00019 0.00009 -0.00010 2.09215 R11 2.53176 -0.00006 0.00052 0.00121 0.00173 2.53350 R12 2.05315 -0.00033 -0.00013 -0.00017 -0.00029 2.05285 R13 2.64617 -0.00050 -0.00067 -0.00048 -0.00103 2.64513 R14 2.04353 -0.00024 0.00013 0.00034 0.00048 2.04400 R15 2.55562 0.00011 -0.00042 -0.00127 -0.00170 2.55392 R16 2.59554 -0.00006 -0.00033 -0.00059 -0.00081 2.59473 R17 2.05333 -0.00040 -0.00008 -0.00036 -0.00045 2.05288 R18 2.85588 -0.00047 0.00060 0.00106 0.00165 2.85753 R19 2.75023 -0.00006 0.00076 0.00249 0.00325 2.75348 R20 2.06795 -0.00001 -0.00020 -0.00085 -0.00105 2.06690 R21 2.06695 0.00006 -0.00037 -0.00126 -0.00163 2.06532 R22 2.85225 0.00005 -0.00012 -0.00046 -0.00058 2.85168 R23 2.75589 -0.00088 0.00143 -0.00054 0.00090 2.75678 R24 2.06602 -0.00004 -0.00017 -0.00018 -0.00035 2.06567 R25 2.06481 0.00004 -0.00003 0.00001 -0.00002 2.06479 R26 2.66463 0.00011 -0.00022 -0.00026 -0.00048 2.66415 R27 2.64412 0.00003 0.00023 0.00031 0.00047 2.64459 R28 2.61398 -0.00026 -0.00022 -0.00072 -0.00114 2.61284 R29 2.57159 -0.00044 0.00066 -0.00080 -0.00014 2.57145 R30 2.54166 -0.00005 -0.00011 -0.00055 -0.00068 2.54098 R31 2.53444 -0.00022 0.00062 0.00208 0.00271 2.53715 R32 2.61346 0.00036 -0.00011 0.00356 0.00360 2.61706 R33 2.90176 -0.00038 0.00057 0.00012 0.00079 2.90255 R34 2.71503 -0.00042 0.00181 0.00345 0.00515 2.72018 R35 2.07190 0.00038 -0.00060 -0.00074 -0.00134 2.07057 R36 2.91170 0.00000 -0.00060 -0.00414 -0.00473 2.90698 R37 2.72362 -0.00037 0.00017 -0.00530 -0.00517 2.71845 R38 2.06807 0.00000 -0.00050 -0.00074 -0.00124 2.06682 R39 2.91633 0.00008 -0.00071 -0.00012 -0.00060 2.91572 R40 2.68712 0.00029 -0.00036 0.00112 0.00076 2.68787 R41 2.07569 -0.00027 0.00024 -0.00030 -0.00006 2.07563 R42 2.90546 0.00045 -0.00045 0.00136 0.00100 2.90646 R43 2.64626 -0.00035 0.00026 0.00041 0.00067 2.64693 R44 2.07254 -0.00010 0.00014 -0.00025 -0.00011 2.07243 R45 2.90003 0.00016 -0.00182 -0.00546 -0.00733 2.89271 R46 2.66972 0.00055 0.00078 0.00228 0.00307 2.67279 R47 2.07128 0.00001 -0.00049 -0.00254 -0.00303 2.06825 R48 2.92938 0.00055 0.00053 0.00697 0.00752 2.93689 R49 2.69069 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1.26183 0.00015 0.01096 0.07076 0.08171 1.34354 D60 2.11406 0.00037 -0.05165 -0.11343 -0.16508 1.94897 D61 -2.05446 0.00027 -0.05084 -0.10908 -0.15991 -2.21437 D62 0.01593 0.00017 -0.05174 -0.10819 -0.15993 -0.14399 D63 -3.10662 0.00007 -0.00016 0.00025 0.00010 -3.10653 D64 0.01071 -0.00002 0.00077 0.00326 0.00408 0.01479 D65 0.05069 0.00010 -0.00088 0.00190 0.00118 0.05187 D66 -3.11516 0.00001 0.00005 0.00491 0.00516 -3.11000 D67 0.00013 -0.00000 -0.00030 -0.00613 -0.00660 -0.00647 D68 -3.13940 -0.00010 -0.00088 -0.00658 -0.00742 3.13636 D69 3.12934 -0.00003 0.00026 -0.00749 -0.00752 3.12182 D70 -0.01019 -0.00012 -0.00032 -0.00795 -0.00834 -0.01853 D71 3.12714 0.00003 0.00095 0.00134 0.00226 3.12940 D72 0.00073 0.00006 0.00026 0.00292 0.00328 0.00401 D73 -2.89660 -0.00025 0.00522 0.00594 0.01115 -2.88545 D74 -0.29430 0.00025 -0.00829 0.00527 -0.00295 -0.29725 D75 0.26919 -0.00015 0.00428 0.00294 0.00716 0.27635 D76 2.87150 0.00034 -0.00923 0.00227 -0.00694 2.86455 D77 -0.01385 0.00003 -0.00082 0.00032 -0.00044 -0.01428 D78 3.10434 -0.00006 0.00008 0.00320 0.00339 3.10773 D79 -0.00693 0.00001 -0.00011 0.00455 0.00462 -0.00231 D80 3.13213 0.00013 0.00060 0.00509 0.00561 3.13774 D81 0.01494 0.00013 0.00025 0.00939 0.00963 0.02457 D82 3.07522 -0.00013 -0.00736 -0.05687 -0.06550 3.00972 D83 -3.12455 0.00004 -0.00034 0.00895 0.00881 -3.11574 D84 -0.06427 -0.00022 -0.00795 -0.05731 -0.06632 -0.13059 D85 -2.69472 0.00012 0.00553 0.03004 0.03569 -2.65904 D86 1.51038 0.00008 0.00480 0.03041 0.03521 1.54559 D87 -0.64268 0.00027 0.00536 0.03585 0.04109 -0.60159 D88 -0.57544 -0.00022 0.00948 0.04441 0.05421 -0.52123 D89 -2.65352 -0.00026 0.00875 0.04477 0.05373 -2.59979 D90 1.47660 -0.00007 0.00931 0.05021 0.05961 1.53622 D91 1.46130 0.00003 0.00660 0.03822 0.04485 1.50616 D92 -0.61678 -0.00001 0.00587 0.03859 0.04437 -0.57241 D93 -2.76984 0.00018 0.00643 0.04402 0.05026 -2.71958 D94 2.45014 -0.00036 -0.01293 -0.07439 -0.08718 2.36297 D95 0.30521 -0.00002 -0.01674 -0.08495 -0.10180 0.20341 D96 -1.72654 -0.00008 -0.01601 -0.08309 -0.09886 -1.82540 D97 -2.78699 0.00004 -0.00883 -0.05066 -0.05949 -2.84648 D98 1.32117 -0.00012 -0.00881 -0.05695 -0.06577 1.25540 D99 -0.78384 0.00019 -0.00986 -0.05578 -0.06571 -0.84955 D100 -0.66641 -0.00017 -0.00534 -0.03919 -0.04452 -0.71093 D101 -2.84144 -0.00033 -0.00532 -0.04549 -0.05080 -2.89224 D102 1.33674 -0.00002 -0.00637 -0.04432 -0.05074 1.28600 D103 1.38053 -0.00003 -0.00715 -0.04446 -0.05163 1.32889 D104 -0.79450 -0.00019 -0.00713 -0.05075 -0.05792 -0.85242 D105 -2.89951 0.00012 -0.00818 -0.04959 -0.05786 -2.95737 D106 2.55776 0.00043 0.00935 0.07783 0.08710 2.64487 D107 0.42346 0.00007 0.00579 0.06268 0.06830 0.49177 D108 -1.61693 0.00029 0.00831 0.07509 0.08341 -1.53351 D109 0.61462 0.00033 0.00028 0.00684 0.00661 0.62124 D110 -1.36792 0.00042 0.00152 0.00874 0.01002 -1.35790 D111 2.72165 0.00023 0.00161 0.00771 0.00892 2.73058 D112 2.65970 0.00003 0.00027 -0.00232 -0.00229 2.65741 D113 0.67716 0.00012 0.00151 -0.00041 0.00111 0.67827 D114 -1.51646 -0.00007 0.00160 -0.00144 0.00002 -1.51644 D115 -1.43912 0.00015 -0.00087 -0.00342 -0.00442 -1.44354 D116 2.86152 0.00024 0.00036 -0.00152 -0.00101 2.86051 D117 0.66790 0.00005 0.00045 -0.00255 -0.00211 0.66580 D118 -2.66847 -0.00003 -0.00232 -0.05994 -0.06254 -2.73101 D119 1.65736 0.00000 -0.00314 -0.05895 -0.06181 1.59555 D120 -0.52074 -0.00015 -0.00191 -0.05976 -0.06167 -0.58241 D121 0.64807 0.00007 0.00262 0.00196 0.00436 0.65243 D122 -1.38843 0.00020 0.00164 0.00082 0.00239 -1.38604 D123 2.75587 0.00002 0.00097 -0.00204 -0.00118 2.75468 D124 2.80938 0.00012 -0.00004 0.00117 0.00098 2.81036 D125 0.77288 0.00025 -0.00101 0.00003 -0.00100 0.77188 D126 -1.36601 0.00008 -0.00168 -0.00283 -0.00457 -1.37058 D127 -1.36918 -0.00003 0.00272 0.00527 0.00790 -1.36129 D128 2.87750 0.00011 0.00175 0.00413 0.00592 2.88342 D129 0.73861 -0.00007 0.00108 0.00127 0.00235 0.74096 D130 1.11515 -0.00027 -0.00666 -0.08917 -0.09595 1.01919 D131 -0.90930 -0.00031 -0.00449 -0.08705 -0.09138 -1.00068 D132 -3.03318 -0.00039 -0.00604 -0.08999 -0.09608 -3.12926 D133 1.60778 0.00017 -0.01344 -0.05689 -0.07035 1.53743 D134 -0.45943 -0.00023 -0.01034 -0.05754 -0.06801 -0.52743 D135 -2.54596 -0.00002 -0.00862 -0.04710 -0.05553 -2.60149 D136 -2.67238 0.00012 -0.01431 -0.06143 -0.07585 -2.74823 D137 1.54360 -0.00028 -0.01122 -0.06207 -0.07350 1.47010 D138 -0.54293 -0.00007 -0.00949 -0.05164 -0.06103 -0.60396 D139 -0.52535 0.00025 -0.01482 -0.06158 -0.07640 -0.60175 D140 -2.59255 -0.00016 -0.01173 -0.06223 -0.07405 -2.66661 D141 1.60410 0.00005 -0.01000 -0.05179 -0.06158 1.54251 D142 -0.67124 0.00022 -0.01221 0.02533 0.01267 -0.65857 D143 -2.58778 0.00033 -0.01121 0.03164 0.02091 -2.56687 D144 1.54609 0.00032 -0.01150 0.03058 0.01904 1.56513 D145 1.68450 -0.00020 0.00303 0.03755 0.04067 1.72516 D146 -0.42781 -0.00007 0.00035 0.03368 0.03410 -0.39371 D147 -2.50095 -0.00007 0.00003 0.03355 0.03373 -2.46723 D148 -2.63975 0.00004 0.00381 0.04153 0.04531 -2.59444 D149 1.53113 0.00017 0.00113 0.03766 0.03875 1.56987 D150 -0.54202 0.00017 0.00081 0.03752 0.03837 -0.50364 D151 -0.43750 -0.00008 0.00356 0.03989 0.04346 -0.39404 D152 -2.54981 0.00004 0.00088 0.03603 0.03689 -2.51292 D153 1.66023 0.00004 0.00056 0.03589 0.03652 1.69675 D154 -2.89266 -0.00020 0.00389 -0.03327 -0.02952 -2.92219 D155 1.47091 -0.00017 0.00392 -0.03399 -0.02992 1.44099 D156 -0.73568 -0.00007 0.00481 -0.03082 -0.02601 -0.76169 D157 -2.18470 -0.00013 -0.06215 -0.15696 -0.21854 -2.40325 D158 1.05581 0.00013 -0.05294 -0.07790 -0.13040 0.92541 D159 -0.12707 -0.00026 -0.06395 -0.15997 -0.22440 -0.35147 D160 3.11344 0.00000 -0.05474 -0.08091 -0.13625 2.97719 D161 1.95202 0.00004 -0.06666 -0.17520 -0.24177 1.71025 D162 -1.09066 0.00030 -0.05745 -0.09614 -0.15362 -1.24428 D163 0.10225 0.00021 0.01707 0.09052 0.10771 0.20996 D164 -2.01484 0.00019 0.02048 0.09538 0.11590 -1.89894 D165 2.19866 -0.00004 0.01915 0.10025 0.11920 2.31786 D166 -1.82027 0.00030 0.03440 0.11615 0.15067 -1.66960 D167 1.33787 0.00010 0.01970 0.05795 0.07783 1.41570 D168 0.25727 0.00032 0.03583 0.12177 0.15739 0.41466 D169 -2.86778 0.00013 0.02113 0.06357 0.08455 -2.78323 D170 2.33725 0.00030 0.03521 0.11867 0.15388 2.49114 D171 -0.78779 0.00011 0.02051 0.06047 0.08105 -0.70675 D172 0.00515 0.00007 -0.00380 -0.05973 -0.06328 -0.05813 D173 -2.13439 -0.00061 -0.00399 -0.06861 -0.07247 -2.20686 D174 2.08883 -0.00032 -0.00227 -0.06170 -0.06390 2.02494 D175 -0.00622 0.00013 -0.00413 0.00212 -0.00199 -0.00821 D176 -3.12625 0.00016 -0.00572 -0.00027 -0.00597 -3.13222 D177 3.13746 0.00012 -0.00291 0.00216 -0.00077 3.13669 D178 0.01744 0.00016 -0.00450 -0.00024 -0.00475 0.01268 D179 2.98501 -0.00003 0.00199 0.00342 0.00546 2.99046 D180 0.30997 0.00014 -0.00872 -0.01600 -0.02477 0.28520 D181 -0.17750 -0.00006 0.00353 0.00574 0.00932 -0.16819 D182 -2.85254 0.00011 -0.00718 -0.01368 -0.02091 -2.87345 D183 2.99463 -0.00011 -0.01386 -0.03977 -0.05363 2.94100 D184 0.74728 0.00000 -0.01311 -0.03888 -0.05200 0.69528 D185 -1.12845 0.00009 -0.01545 -0.03902 -0.05446 -1.18291 D186 -0.11670 0.00002 -0.01310 -0.05132 -0.06445 -0.18115 D187 -2.37852 0.00027 -0.01251 -0.04982 -0.06234 -2.44087 D188 2.02263 -0.00036 -0.01327 -0.05283 -0.06604 1.95659 D189 2.83349 -0.00011 -0.02683 -0.09050 -0.11733 2.71616 D190 0.60841 -0.00001 -0.02646 -0.08821 -0.11467 0.49374 D191 -1.61745 -0.00003 -0.02681 -0.09249 -0.11929 -1.73674 D192 2.67959 0.00019 0.02427 0.09144 0.11574 2.79533 D193 0.43353 0.00044 0.02488 0.09146 0.11635 0.54988 D194 -1.80169 0.00073 0.02470 0.09526 0.11994 -1.68175 D195 -2.84988 -0.00032 -0.02219 -0.07916 -0.10135 -2.95124 D196 -0.67508 -0.00044 -0.02337 -0.08398 -0.10736 -0.78243 D197 1.58529 -0.00070 -0.02314 -0.08335 -0.10648 1.47881 D198 -2.98297 0.00018 0.03660 0.09103 0.12765 -2.85532 D199 -0.80725 0.00003 0.03825 0.09901 0.13725 -0.67000 D200 1.47310 -0.00007 0.03985 0.10165 0.14149 1.61459 Item Value Threshold Converged? Maximum Force 0.001096 0.002500 YES RMS Force 0.000257 0.001667 YES Maximum Displacement 1.769102 0.010000 NO RMS Displacement 0.366028 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H29N7O14P2)] Deg. of freedom 213 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -8.331857 2.830558 -1.169061 2 6 0 -4.703634 1.856431 1.037458 3 6 0 8.669125 1.291991 -1.741114 4 6 0 7.626840 0.292373 -2.196721 5 6 0 6.566314 -0.060191 -1.456197 6 6 0 7.298427 1.291766 0.356881 7 6 0 -2.663135 -1.505930 0.029176 8 6 0 2.590495 -1.644352 -1.202423 9 6 0 -6.013061 3.225883 0.083647 10 6 0 -6.717663 4.318014 -0.462554 11 6 0 -6.600968 1.967370 -0.086634 12 6 0 -4.145330 -1.760011 0.187647 13 6 0 3.119324 -0.702793 -0.148377 14 6 0 -4.951982 -1.481617 -1.089459 15 6 0 3.115736 0.773047 -0.582277 16 6 0 -6.333604 -1.110314 -0.511616 17 6 0 4.078248 1.357324 0.465449 18 6 0 -5.940067 -0.362731 0.764887 19 6 0 5.125185 0.217664 0.608416 20 6 0 8.405080 1.702222 -0.301396 21 6 0 9.328582 2.572681 0.468247 22 7 0 -6.239881 5.590777 -0.403873 23 7 0 10.458771 2.985042 -0.202279 24 7 0 -7.889755 4.095047 -1.082649 25 7 0 -7.762899 1.711076 -0.708575 26 7 0 -4.828648 3.138344 0.791633 27 7 0 -5.728329 1.079813 0.520540 28 7 0 6.345851 0.457877 -0.174680 29 8 0 -4.992067 -2.661425 -1.882908 30 8 0 1.842845 1.353756 -0.649137 31 8 0 -7.005039 -2.293623 -0.125062 32 8 0 3.310092 1.515123 1.651956 33 8 0 -0.354974 -1.808242 3.091259 34 8 0 1.029864 -5.032026 -0.301273 35 8 0 9.133342 2.905780 1.637763 36 8 0 0.101663 -0.461637 0.921374 37 8 0 -0.198561 -3.041992 -1.509011 38 8 0 -4.717275 -0.918756 1.206082 39 8 0 4.493640 -0.974092 0.178818 40 8 0 -2.005128 -1.998243 1.232395 41 8 0 2.277450 -2.939450 -0.608368 42 8 0 0.312081 -3.072986 1.044894 43 15 0 -0.459011 -1.696723 1.502581 44 15 0 0.779724 -3.456749 -0.478023 45 1 0 -9.282011 2.702725 -1.683689 46 1 0 -3.895645 1.395551 1.585884 47 1 0 9.676298 0.851530 -1.841833 48 1 0 8.675423 2.171912 -2.412989 49 1 0 7.756435 -0.179134 -3.166764 50 1 0 5.841045 -0.797091 -1.773856 51 1 0 7.148125 1.619403 1.381672 52 1 0 -2.274508 -2.061365 -0.829174 53 1 0 -2.449650 -0.439803 -0.081595 54 1 0 3.328425 -1.838938 -1.985030 55 1 0 1.689658 -1.210902 -1.643412 56 1 0 -4.300564 -2.805651 0.475901 57 1 0 2.500554 -0.802342 0.747964 58 1 0 -4.528004 -0.639535 -1.652989 59 1 0 3.568211 0.875546 -1.575992 60 1 0 -6.951269 -0.495102 -1.173331 61 1 0 4.539746 2.300630 0.152878 62 1 0 -6.687117 -0.486999 1.553669 63 1 0 5.430956 0.111203 1.658299 64 1 0 -6.895635 6.332309 -0.607849 65 1 0 -5.503510 5.787201 0.259605 66 1 0 11.020509 3.683035 0.264421 67 1 0 10.534973 2.922802 -1.205847 68 1 0 -5.153929 -2.407552 -2.804426 69 1 0 1.445377 1.273143 0.235598 70 1 0 -6.779279 -2.958135 -0.801288 71 1 0 3.809752 2.059550 2.278241 72 1 0 -0.880074 -2.534404 3.469318 73 1 0 0.363447 -5.527146 -0.806730 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1067350 0.0250089 0.0217082 726 basis functions, 1396 primitive gaussians, 726 cartesian basis functions 173 alpha electrons 173 beta electrons nuclear repulsion energy 5994.2959374256 Hartrees. NAtoms= 73 NActive= 73 NUniq= 73 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 1.94D+04 ExpMxC= 2.91D+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) = -2936.90014951 A.U. after 14 cycles Convg = 0.2309D-08 -V/T = 2.0078 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.004851730 RMS 0.000706508 Step number 37 out of a maximum of 421 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 7.46D-01 RLast= 1.00D+00 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00037 0.00140 0.00297 0.00346 0.00384 Eigenvalues --- 0.00415 0.00558 0.00686 0.00788 0.01019 Eigenvalues --- 0.01190 0.01242 0.01397 0.01478 0.01767 Eigenvalues --- 0.01846 0.01938 0.01990 0.02093 0.02126 Eigenvalues --- 0.02188 0.02232 0.02261 0.02324 0.02338 Eigenvalues --- 0.02363 0.02394 0.02473 0.02554 0.02588 Eigenvalues --- 0.02627 0.02723 0.02823 0.02888 0.03067 Eigenvalues --- 0.03196 0.03274 0.03418 0.03484 0.03775 Eigenvalues --- 0.03815 0.03962 0.04337 0.04382 0.04441 Eigenvalues --- 0.04507 0.04851 0.04984 0.05035 0.05080 Eigenvalues --- 0.05154 0.05310 0.05371 0.05483 0.05570 Eigenvalues --- 0.05609 0.05650 0.05690 0.05741 0.05760 Eigenvalues --- 0.05859 0.05917 0.06014 0.06058 0.06279 Eigenvalues --- 0.06345 0.06485 0.07126 0.07348 0.07370 Eigenvalues --- 0.07891 0.07977 0.08280 0.08588 0.09708 Eigenvalues --- 0.09954 0.10208 0.11122 0.11739 0.11878 Eigenvalues --- 0.12943 0.13367 0.13833 0.13973 0.14393 Eigenvalues --- 0.14819 0.15013 0.15545 0.15814 0.15889 Eigenvalues --- 0.15958 0.15972 0.15992 0.15998 0.15999 Eigenvalues --- 0.16001 0.16004 0.16016 0.16027 0.16045 Eigenvalues --- 0.16107 0.16177 0.16257 0.16496 0.16650 Eigenvalues --- 0.16838 0.17649 0.17865 0.18179 0.18709 Eigenvalues --- 0.19845 0.20173 0.20465 0.21718 0.21850 Eigenvalues --- 0.22068 0.22336 0.22437 0.22829 0.23393 Eigenvalues --- 0.23424 0.23607 0.23665 0.23865 0.24114 Eigenvalues --- 0.24926 0.24969 0.25001 0.25013 0.25037 Eigenvalues --- 0.25157 0.25326 0.25556 0.25953 0.26767 Eigenvalues --- 0.27659 0.27714 0.27897 0.28155 0.28524 Eigenvalues --- 0.28929 0.30669 0.32215 0.33858 0.34051 Eigenvalues --- 0.34116 0.34191 0.34210 0.34225 0.34244 Eigenvalues --- 0.34300 0.34326 0.34342 0.34442 0.34484 Eigenvalues --- 0.34520 0.34555 0.34834 0.37249 0.37666 Eigenvalues --- 0.38175 0.39128 0.39642 0.39859 0.40453 Eigenvalues --- 0.40680 0.41128 0.41627 0.41850 0.42637 Eigenvalues --- 0.43204 0.44053 0.44503 0.47272 0.48405 Eigenvalues --- 0.48437 0.49456 0.49650 0.50414 0.50480 Eigenvalues --- 0.51080 0.51234 0.51431 0.51437 0.51847 Eigenvalues --- 0.52136 0.53095 0.53214 0.53822 0.54977 Eigenvalues --- 0.55752 0.55982 0.56611 0.56961 0.57599 Eigenvalues --- 0.60331 0.61087 0.61159 0.61340 0.63757 Eigenvalues --- 0.65276 0.70423 0.72005 0.76838 0.78808 Eigenvalues --- 0.89909 0.93926 0.95181 0.96304 0.99093 Eigenvalues --- 0.99323 0.99902 1.003391000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.796 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 0.81412 0.18588 Cosine: 0.796 > 0.500 Length: 1.216 GDIIS step was calculated using 2 of the last 37 vectors. Iteration 1 RMS(Cart)= 0.16706959 RMS(Int)= 0.00308905 Iteration 2 RMS(Cart)= 0.00979639 RMS(Int)= 0.00013240 Iteration 3 RMS(Cart)= 0.00002670 RMS(Int)= 0.00013221 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013221 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.53664 -0.00025 0.00010 -0.00037 -0.00028 2.53636 R2 2.52757 -0.00061 -0.00003 -0.00083 -0.00085 2.52672 R3 2.05622 -0.00003 0.00009 -0.00085 -0.00077 2.05546 R4 2.47789 -0.00034 0.00012 -0.00122 -0.00110 2.47679 R5 2.61871 0.00118 0.00010 0.00017 0.00032 2.61904 R6 2.04058 0.00010 -0.00000 0.00023 0.00023 2.04081 R7 2.86165 -0.00069 -0.00034 0.00058 0.00023 2.86188 R8 2.87263 -0.00005 0.00010 -0.00163 -0.00154 2.87109 R9 2.08603 -0.00016 -0.00016 0.00047 0.00031 2.08634 R10 2.09215 0.00004 0.00002 0.00033 0.00035 2.09250 R11 2.53350 -0.00121 -0.00032 0.00101 0.00069 2.53418 R12 2.05285 -0.00022 0.00005 -0.00127 -0.00122 2.05163 R13 2.64513 -0.00039 0.00019 0.00009 0.00030 2.64543 R14 2.04400 0.00002 -0.00009 -0.00033 -0.00042 2.04359 R15 2.55392 0.00126 0.00032 -0.00090 -0.00058 2.55334 R16 2.59473 0.00068 0.00015 0.00014 0.00031 2.59504 R17 2.05288 -0.00029 0.00008 -0.00162 -0.00154 2.05135 R18 2.85753 -0.00044 -0.00031 0.00164 0.00134 2.85887 R19 2.75348 -0.00020 -0.00060 0.00067 0.00007 2.75355 R20 2.06690 -0.00006 0.00019 -0.00050 -0.00031 2.06659 R21 2.06532 0.00027 0.00030 -0.00068 -0.00038 2.06494 R22 2.85168 0.00071 0.00011 -0.00122 -0.00111 2.85057 R23 2.75678 -0.00001 -0.00017 -0.00418 -0.00434 2.75244 R24 2.06567 -0.00033 0.00006 0.00023 0.00029 2.06596 R25 2.06479 0.00038 0.00000 -0.00004 -0.00003 2.06475 R26 2.66415 0.00029 0.00009 0.00031 0.00040 2.66454 R27 2.64459 0.00019 -0.00009 -0.00011 -0.00023 2.64437 R28 2.61284 -0.00009 0.00021 -0.00130 -0.00116 2.61168 R29 2.57145 -0.00032 0.00003 -0.00328 -0.00325 2.56820 R30 2.54098 -0.00003 0.00013 -0.00052 -0.00040 2.54059 R31 2.53715 -0.00083 -0.00050 0.00118 0.00068 2.53783 R32 2.61706 0.00104 -0.00067 0.00524 0.00463 2.62169 R33 2.90255 -0.00005 -0.00015 0.00048 0.00035 2.90290 R34 2.72018 -0.00120 -0.00096 0.00133 0.00034 2.72052 R35 2.07057 0.00060 0.00025 0.00031 0.00056 2.07113 R36 2.90698 0.00120 0.00088 -0.00195 -0.00111 2.90586 R37 2.71845 -0.00026 0.00096 -0.00906 -0.00819 2.71027 R38 2.06682 0.00045 0.00023 0.00102 0.00125 2.06807 R39 2.91572 0.00043 0.00011 0.00000 0.00015 2.91588 R40 2.68787 0.00051 -0.00014 0.00197 0.00183 2.68970 R41 2.07563 -0.00034 0.00001 -0.00118 -0.00117 2.07446 R42 2.90646 0.00112 -0.00019 0.00281 0.00276 2.90922 R43 2.64693 -0.00171 -0.00012 -0.00128 -0.00140 2.64552 R44 2.07243 0.00012 0.00002 -0.00007 -0.00005 2.07238 R45 2.89271 0.00072 0.00136 -0.00284 -0.00147 2.89124 R46 2.67279 0.00066 -0.00057 0.00449 0.00392 2.67671 R47 2.06825 0.00036 0.00056 -0.00124 -0.00067 2.06757 R48 2.93689 0.00064 -0.00140 0.01035 0.00901 2.94590 R49 2.68764 -0.00003 0.00057 -0.00432 -0.00376 2.68388 R50 2.07053 -0.00005 -0.00010 0.00060 0.00050 2.07103 R51 2.79365 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-0.00063 0.00094 0.00036 3.10809 D79 -0.00231 0.00004 -0.00086 0.00412 0.00335 0.00104 D80 3.13774 0.00002 -0.00104 0.00775 0.00668 -3.13876 D81 0.02457 0.00010 -0.00179 0.01166 0.00986 0.03443 D82 3.00972 -0.00020 0.01218 -0.06246 -0.05088 2.95885 D83 -3.11574 0.00012 -0.00164 0.00864 0.00707 -3.10867 D84 -0.13059 -0.00018 0.01233 -0.06548 -0.05366 -0.18425 D85 -2.65904 0.00060 -0.00663 0.03732 0.03071 -2.62833 D86 1.54559 0.00058 -0.00654 0.03590 0.02936 1.57495 D87 -0.60159 0.00065 -0.00764 0.04519 0.03753 -0.56406 D88 -0.52123 -0.00018 -0.01008 0.04651 0.03649 -0.48473 D89 -2.59979 -0.00019 -0.00999 0.04509 0.03515 -2.56464 D90 1.53622 -0.00013 -0.01108 0.05438 0.04332 1.57953 D91 1.50616 0.00005 -0.00834 0.04474 0.03640 1.54256 D92 -0.57241 0.00004 -0.00825 0.04332 0.03506 -0.53735 D93 -2.71958 0.00010 -0.00934 0.05261 0.04323 -2.67636 D94 2.36297 -0.00056 0.01620 -0.07789 -0.06167 2.30129 D95 0.20341 -0.00012 0.01892 -0.08417 -0.06527 0.13814 D96 -1.82540 -0.00007 0.01838 -0.08458 -0.06617 -1.89157 D97 -2.84648 0.00068 0.01106 -0.06344 -0.05235 -2.89883 D98 1.25540 -0.00025 0.01222 -0.08040 -0.06816 1.18724 D99 -0.84955 0.00038 0.01221 -0.07474 -0.06255 -0.91210 D100 -0.71093 0.00016 0.00828 -0.06038 -0.05202 -0.76295 D101 -2.89224 -0.00078 0.00944 -0.07734 -0.06782 -2.96006 D102 1.28600 -0.00015 0.00943 -0.07167 -0.06221 1.22378 D103 1.32889 0.00023 0.00960 -0.06643 -0.05690 1.27200 D104 -0.85242 -0.00071 0.01077 -0.08339 -0.07270 -0.92512 D105 -2.95737 -0.00008 0.01075 -0.07772 -0.06709 -3.02446 D106 2.64487 -0.00043 -0.01619 0.10455 0.08831 2.73317 D107 0.49177 -0.00006 -0.01270 0.09270 0.07980 0.57157 D108 -1.53351 -0.00023 -0.01550 0.09965 0.08415 -1.44936 D109 0.62124 0.00032 -0.00123 0.00259 0.00131 0.62255 D110 -1.35790 0.00079 -0.00186 0.00514 0.00326 -1.35463 D111 2.73058 0.00019 -0.00166 0.00166 -0.00004 2.73054 D112 2.65741 0.00027 0.00043 -0.00636 -0.00597 2.65144 D113 0.67827 0.00073 -0.00021 -0.00381 -0.00401 0.67426 D114 -1.51644 0.00013 -0.00000 -0.00729 -0.00732 -1.52376 D115 -1.44354 0.00029 0.00082 -0.00662 -0.00580 -1.44934 D116 2.86051 0.00076 0.00019 -0.00407 -0.00385 2.85666 D117 0.66580 0.00016 0.00039 -0.00755 -0.00715 0.65865 D118 -2.73101 0.00010 0.01162 -0.08006 -0.06852 -2.79953 D119 1.59555 0.00003 0.01149 -0.08017 -0.06861 1.52694 D120 -0.58241 0.00001 0.01146 -0.08387 -0.07239 -0.65480 D121 0.65243 -0.00030 -0.00081 0.00662 0.00552 0.65795 D122 -1.38604 -0.00018 -0.00044 0.00672 0.00614 -1.37990 D123 2.75468 -0.00050 0.00022 0.00081 0.00086 2.75554 D124 2.81036 0.00061 -0.00018 0.01891 0.01856 2.82892 D125 0.77188 0.00073 0.00019 0.01901 0.01918 0.79107 D126 -1.37058 0.00041 0.00085 0.01310 0.01390 -1.35668 D127 -1.36129 -0.00000 -0.00147 0.01961 0.01803 -1.34325 D128 2.88342 0.00011 -0.00110 0.01971 0.01866 2.90208 D129 0.74096 -0.00020 -0.00044 0.01380 0.01337 0.75433 D130 1.01919 -0.00068 0.01784 -0.11742 -0.09963 0.91956 D131 -1.00068 -0.00134 0.01699 -0.12275 -0.10570 -1.10637 D132 -3.12926 -0.00101 0.01786 -0.12390 -0.10606 3.04787 D133 1.53743 0.00017 0.01308 -0.04517 -0.03209 1.50534 D134 -0.52743 -0.00018 0.01264 -0.05261 -0.03994 -0.56737 D135 -2.60149 -0.00014 0.01032 -0.04334 -0.03296 -2.63445 D136 -2.74823 0.00049 0.01410 -0.04688 -0.03281 -2.78104 D137 1.47010 0.00014 0.01366 -0.05432 -0.04066 1.42944 D138 -0.60396 0.00018 0.01134 -0.04505 -0.03368 -0.63764 D139 -0.60175 0.00057 0.01420 -0.04506 -0.03086 -0.63261 D140 -2.66661 0.00022 0.01377 -0.05250 -0.03872 -2.70532 D141 1.54251 0.00026 0.01145 -0.04323 -0.03174 1.51078 D142 -0.65857 0.00028 -0.00236 0.06493 0.06249 -0.59607 D143 -2.56687 0.00042 -0.00389 0.07109 0.06729 -2.49958 D144 1.56513 0.00049 -0.00354 0.06905 0.06551 1.63064 D145 1.72516 -0.00111 -0.00756 0.04600 0.03847 1.76364 D146 -0.39371 0.00010 -0.00634 0.04631 0.03993 -0.35378 D147 -2.46723 -0.00045 -0.00627 0.04972 0.04355 -2.42368 D148 -2.59444 -0.00046 -0.00842 0.05320 0.04475 -2.54969 D149 1.56987 0.00075 -0.00720 0.05351 0.04621 1.61608 D150 -0.50364 0.00021 -0.00713 0.05692 0.04983 -0.45382 D151 -0.39404 -0.00076 -0.00808 0.05082 0.04275 -0.35130 D152 -2.51292 0.00044 -0.00686 0.05113 0.04420 -2.46872 D153 1.69675 -0.00010 -0.00679 0.05454 0.04783 1.74457 D154 -2.92219 -0.00008 0.00549 -0.06919 -0.06386 -2.98604 D155 1.44099 -0.00034 0.00556 -0.06894 -0.06321 1.37778 D156 -0.76169 0.00002 0.00484 -0.06478 -0.05995 -0.82164 D157 -2.40325 0.00026 0.04062 -0.07020 -0.02947 -2.43272 D158 0.92541 0.00040 0.02424 0.01487 0.03914 0.96455 D159 -0.35147 -0.00003 0.04171 -0.07074 -0.02908 -0.38055 D160 2.97719 0.00011 0.02533 0.01433 0.03953 3.01672 D161 1.71025 0.00057 0.04494 -0.08251 -0.03752 1.67274 D162 -1.24428 0.00071 0.02856 0.00256 0.03110 -1.21318 D163 0.20996 0.00027 -0.02002 0.08685 0.06683 0.27679 D164 -1.89894 -0.00040 -0.02154 0.08331 0.06178 -1.83717 D165 2.31786 -0.00036 -0.02216 0.09256 0.07041 2.38827 D166 -1.66960 0.00045 -0.02801 0.11369 0.08586 -1.58374 D167 1.41570 0.00018 -0.01447 0.05538 0.04111 1.45681 D168 0.41466 0.00047 -0.02926 0.11682 0.08735 0.50201 D169 -2.78323 0.00020 -0.01572 0.05851 0.04260 -2.74063 D170 2.49114 0.00027 -0.02860 0.11334 0.08474 2.57588 D171 -0.70675 -0.00000 -0.01507 0.05503 0.03999 -0.66676 D172 -0.05813 -0.00001 0.01176 -0.08637 -0.07438 -0.13251 D173 -2.20686 -0.00153 0.01347 -0.09789 -0.08432 -2.29118 D174 2.02494 -0.00061 0.01188 -0.09364 -0.08175 1.94319 D175 -0.00821 0.00004 0.00037 0.01185 0.01222 0.00401 D176 -3.13222 0.00018 0.00111 0.01164 0.01275 -3.11947 D177 3.13669 0.00004 0.00014 0.01097 0.01112 -3.13538 D178 0.01268 0.00018 0.00088 0.01076 0.01165 0.02433 D179 2.99046 0.00002 -0.00101 -0.00210 -0.00312 2.98734 D180 0.28520 0.00021 0.00460 -0.00001 0.00460 0.28980 D181 -0.16819 -0.00010 -0.00173 -0.00190 -0.00363 -0.17182 D182 -2.87345 0.00008 0.00389 0.00020 0.00409 -2.86936 D183 2.94100 -0.00017 0.00997 -0.02371 -0.01374 2.92726 D184 0.69528 0.00003 0.00967 -0.02373 -0.01406 0.68122 D185 -1.18291 0.00026 0.01012 -0.02309 -0.01297 -1.19588 D186 -0.18115 -0.00000 0.01198 -0.03853 -0.02655 -0.20770 D187 -2.44087 0.00111 0.01159 -0.03698 -0.02539 -2.46625 D188 1.95659 -0.00110 0.01228 -0.03709 -0.02481 1.93178 D189 2.71616 -0.00002 0.02181 -0.06420 -0.04239 2.67377 D190 0.49374 0.00037 0.02132 -0.05938 -0.03807 0.45567 D191 -1.73674 -0.00038 0.02217 -0.06409 -0.04192 -1.77866 D192 2.79533 -0.00124 -0.02151 0.05845 0.03693 2.83227 D193 0.54988 0.00005 -0.02163 0.05887 0.03725 0.58712 D194 -1.68175 -0.00196 -0.02229 0.06126 0.03898 -1.64278 D195 -2.95124 -0.00079 0.01884 -0.06178 -0.04294 -2.99418 D196 -0.78243 -0.00145 0.01996 -0.06926 -0.04931 -0.83174 D197 1.47881 -0.00147 0.01979 -0.06704 -0.04725 1.43157 D198 -2.85532 0.00070 -0.02373 0.05969 0.03596 -2.81936 D199 -0.67000 -0.00063 -0.02551 0.06641 0.04090 -0.62910 D200 1.61459 0.00102 -0.02630 0.06759 0.04129 1.65588 Item Value Threshold Converged? Maximum Force 0.004852 0.002500 NO RMS Force 0.000707 0.001667 YES Maximum Displacement 0.760417 0.010000 NO RMS Displacement 0.168919 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H29N7O14P2)] Deg. of freedom 213 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -8.203197 2.985157 -1.119728 2 6 0 -4.561390 1.846811 0.984352 3 6 0 8.705126 1.371722 -1.616199 4 6 0 7.655424 0.453846 -2.207098 5 6 0 6.562598 0.053180 -1.541088 6 6 0 7.257924 1.200357 0.421656 7 6 0 -2.730583 -1.539755 0.045206 8 6 0 2.497267 -1.649003 -1.364405 9 6 0 -5.821631 3.263311 0.037870 10 6 0 -6.475560 4.384249 -0.513509 11 6 0 -6.488585 2.038444 -0.076244 12 6 0 -4.203595 -1.780630 0.292042 13 6 0 3.061775 -0.708063 -0.329320 14 6 0 -5.074521 -1.555597 -0.953189 15 6 0 3.071209 0.769792 -0.754090 16 6 0 -6.412290 -1.108346 -0.327699 17 6 0 4.007702 1.335179 0.329123 18 6 0 -5.923638 -0.296300 0.873400 19 6 0 5.048829 0.184529 0.478237 20 6 0 8.395707 1.646780 -0.154378 21 6 0 9.304526 2.415643 0.731457 22 7 0 -5.914839 5.622193 -0.506423 23 7 0 10.461238 2.878694 0.146187 24 7 0 -7.680864 4.221082 -1.086296 25 7 0 -7.687913 1.844817 -0.648669 26 7 0 -4.619511 3.126213 0.705819 27 7 0 -5.642269 1.114483 0.519371 28 7 0 6.311269 0.439510 -0.219231 29 8 0 -5.182754 -2.785456 -1.661426 30 8 0 1.806536 1.357943 -0.874690 31 8 0 -7.093316 -2.245252 0.172286 32 8 0 3.218558 1.478584 1.501214 33 8 0 -0.323404 -1.767657 3.031224 34 8 0 1.009257 -5.030890 -0.334766 35 8 0 9.075308 2.625646 1.922994 36 8 0 0.034391 -0.431178 0.844043 37 8 0 -0.295828 -3.087118 -1.539925 38 8 0 -4.721013 -0.900528 1.307054 39 8 0 4.438459 -0.987182 -0.039845 40 8 0 -2.010587 -2.035965 1.210781 41 8 0 2.220259 -2.945139 -0.760441 42 8 0 0.332953 -3.035181 0.984364 43 15 0 -0.471391 -1.679726 1.444766 44 15 0 0.732589 -3.464997 -0.545111 45 1 0 -9.179445 2.903527 -1.592348 46 1 0 -3.756052 1.355717 1.510230 47 1 0 9.704312 0.914663 -1.724062 48 1 0 8.760335 2.312356 -2.197819 49 1 0 7.806817 0.083708 -3.216441 50 1 0 5.829644 -0.623410 -1.958786 51 1 0 7.077165 1.432032 1.466653 52 1 0 -2.397114 -2.105712 -0.829115 53 1 0 -2.514227 -0.476442 -0.083597 54 1 0 3.203921 -1.835246 -2.177527 55 1 0 1.577163 -1.217388 -1.765576 56 1 0 -4.341744 -2.813919 0.630320 57 1 0 2.466158 -0.804115 0.583738 58 1 0 -4.660744 -0.767842 -1.596069 59 1 0 3.560894 0.871854 -1.730022 60 1 0 -7.048917 -0.516616 -0.992265 61 1 0 4.482356 2.280056 0.041033 62 1 0 -6.635615 -0.314590 1.702422 63 1 0 5.290431 0.032517 1.539565 64 1 0 -6.517860 6.403465 -0.720567 65 1 0 -5.126795 5.784951 0.103682 66 1 0 11.013571 3.515901 0.701658 67 1 0 10.568437 2.925745 -0.855058 68 1 0 -5.450619 -2.591860 -2.573333 69 1 0 1.324308 1.200804 -0.043766 70 1 0 -6.875831 -2.973796 -0.438154 71 1 0 3.731225 1.962209 2.166066 72 1 0 -0.823879 -2.499074 3.430080 73 1 0 0.315232 -5.550440 -0.772388 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1064418 0.0253688 0.0219589 726 basis functions, 1396 primitive gaussians, 726 cartesian basis functions 173 alpha electrons 173 beta electrons nuclear repulsion energy 6003.0831951721 Hartrees. NAtoms= 73 NActive= 73 NUniq= 73 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 1.94D+04 ExpMxC= 2.91D+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) = -2936.90032863 A.U. after 13 cycles Convg = 0.3593D-08 -V/T = 2.0078 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.005616550 RMS 0.000821683 Step number 38 out of a maximum of 421 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 2.98D-01 RLast= 5.72D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00036 0.00213 0.00297 0.00365 0.00386 Eigenvalues --- 0.00476 0.00589 0.00707 0.00882 0.00970 Eigenvalues --- 0.01189 0.01299 0.01395 0.01453 0.01781 Eigenvalues --- 0.01850 0.01931 0.01991 0.02094 0.02141 Eigenvalues --- 0.02188 0.02232 0.02261 0.02331 0.02350 Eigenvalues --- 0.02362 0.02395 0.02446 0.02553 0.02588 Eigenvalues --- 0.02627 0.02722 0.02822 0.02886 0.03060 Eigenvalues --- 0.03188 0.03199 0.03413 0.03475 0.03766 Eigenvalues --- 0.03798 0.03872 0.04347 0.04381 0.04400 Eigenvalues --- 0.04500 0.04861 0.04984 0.05009 0.05073 Eigenvalues --- 0.05168 0.05303 0.05391 0.05431 0.05553 Eigenvalues --- 0.05594 0.05632 0.05704 0.05718 0.05764 Eigenvalues --- 0.05874 0.05897 0.05968 0.06059 0.06079 Eigenvalues --- 0.06418 0.06479 0.07123 0.07342 0.07393 Eigenvalues --- 0.07851 0.08220 0.08342 0.08701 0.09731 Eigenvalues --- 0.09961 0.10218 0.11122 0.11732 0.11861 Eigenvalues --- 0.12915 0.13335 0.13826 0.13993 0.14411 Eigenvalues --- 0.14806 0.14994 0.15524 0.15803 0.15886 Eigenvalues --- 0.15939 0.15975 0.15996 0.15997 0.16000 Eigenvalues --- 0.16001 0.16006 0.16009 0.16023 0.16051 Eigenvalues --- 0.16101 0.16173 0.16307 0.16480 0.16583 Eigenvalues --- 0.16725 0.17474 0.17657 0.18264 0.18661 Eigenvalues --- 0.19876 0.20196 0.20458 0.21676 0.21838 Eigenvalues --- 0.22030 0.22232 0.22418 0.22642 0.23371 Eigenvalues --- 0.23411 0.23568 0.23709 0.23877 0.24422 Eigenvalues --- 0.24873 0.24975 0.24999 0.25013 0.25060 Eigenvalues --- 0.25144 0.25314 0.25514 0.26274 0.27023 Eigenvalues --- 0.27613 0.27676 0.28091 0.28472 0.28625 Eigenvalues --- 0.28862 0.29900 0.33236 0.33883 0.34051 Eigenvalues --- 0.34111 0.34158 0.34211 0.34221 0.34246 Eigenvalues --- 0.34289 0.34319 0.34326 0.34353 0.34503 Eigenvalues --- 0.34520 0.34684 0.35088 0.37192 0.37976 Eigenvalues --- 0.38153 0.39371 0.39474 0.39998 0.40276 Eigenvalues --- 0.40533 0.41430 0.41622 0.42048 0.42992 Eigenvalues --- 0.43341 0.44071 0.44488 0.46332 0.48397 Eigenvalues --- 0.48425 0.49463 0.49704 0.50352 0.50764 Eigenvalues --- 0.51016 0.51215 0.51244 0.51438 0.51513 Eigenvalues --- 0.52026 0.52770 0.53134 0.53595 0.54951 Eigenvalues --- 0.55605 0.55897 0.56585 0.56767 0.57558 Eigenvalues --- 0.60315 0.61051 0.61160 0.61201 0.63566 Eigenvalues --- 0.65268 0.70482 0.71965 0.76840 0.78843 Eigenvalues --- 0.89707 0.93985 0.95195 0.95885 0.99066 Eigenvalues --- 0.99291 0.99744 1.004381000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.700 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 7 Iteration 1 RMS(Cart)= 0.15373504 RMS(Int)= 0.00245520 Iteration 2 RMS(Cart)= 0.00722189 RMS(Int)= 0.00003401 Iteration 3 RMS(Cart)= 0.00002038 RMS(Int)= 0.00003357 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003357 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.53636 0.00018 0.00000 -0.00019 -0.00020 2.53617 R2 2.52672 -0.00053 0.00000 -0.00039 -0.00039 2.52633 R3 2.05546 0.00025 0.00000 0.00015 0.00015 2.05561 R4 2.47679 0.00029 0.00000 0.00025 0.00025 2.47704 R5 2.61904 0.00202 0.00000 0.00269 0.00269 2.62172 R6 2.04081 -0.00008 0.00000 -0.00011 -0.00011 2.04069 R7 2.86188 -0.00079 0.00000 -0.00234 -0.00236 2.85952 R8 2.87109 0.00020 0.00000 -0.00027 -0.00029 2.87080 R9 2.08634 -0.00022 0.00000 -0.00060 -0.00060 2.08574 R10 2.09250 -0.00005 0.00000 -0.00013 -0.00013 2.09237 R11 2.53418 -0.00173 0.00000 -0.00216 -0.00216 2.53203 R12 2.05163 0.00021 0.00000 0.00008 0.00008 2.05172 R13 2.64543 -0.00005 0.00000 0.00074 0.00076 2.64620 R14 2.04359 0.00026 0.00000 -0.00008 -0.00008 2.04351 R15 2.55334 0.00157 0.00000 0.00217 0.00217 2.55551 R16 2.59504 0.00090 0.00000 0.00136 0.00138 2.59643 R17 2.05135 0.00021 0.00000 0.00020 0.00020 2.05154 R18 2.85887 -0.00007 0.00000 -0.00015 -0.00015 2.85872 R19 2.75355 -0.00029 0.00000 0.00037 0.00037 2.75392 R20 2.06659 0.00002 0.00000 -0.00020 -0.00020 2.06640 R21 2.06494 0.00020 0.00000 0.00066 0.00066 2.06560 R22 2.85057 0.00093 0.00000 0.00288 0.00288 2.85345 R23 2.75244 -0.00052 0.00000 0.00013 0.00013 2.75257 R24 2.06596 -0.00042 0.00000 -0.00120 -0.00120 2.06476 R25 2.06475 0.00047 0.00000 0.00135 0.00135 2.06610 R26 2.66454 0.00024 0.00000 0.00031 0.00031 2.66486 R27 2.64437 -0.00021 0.00000 -0.00001 -0.00001 2.64436 R28 2.61168 0.00068 0.00000 0.00028 0.00028 2.61196 R29 2.56820 -0.00002 0.00000 0.00048 0.00048 2.56867 R30 2.54059 0.00031 0.00000 0.00049 0.00049 2.54107 R31 2.53783 -0.00158 0.00000 -0.00122 -0.00122 2.53661 R32 2.62169 -0.00139 0.00000 -0.00075 -0.00074 2.62095 R33 2.90290 0.00046 0.00000 0.00124 0.00124 2.90413 R34 2.72052 -0.00051 0.00000 0.00057 0.00058 2.72110 R35 2.07113 0.00027 0.00000 0.00028 0.00028 2.07141 R36 2.90586 -0.00057 0.00000 0.00237 0.00234 2.90821 R37 2.71027 0.00105 0.00000 0.00122 0.00121 2.71148 R38 2.06807 0.00062 0.00000 0.00127 0.00127 2.06934 R39 2.91588 0.00008 0.00000 -0.00135 -0.00135 2.91452 R40 2.68970 0.00014 0.00000 0.00053 0.00053 2.69023 R41 2.07446 0.00002 0.00000 -0.00054 -0.00054 2.07391 R42 2.90922 0.00030 0.00000 0.00095 0.00095 2.91016 R43 2.64552 -0.00094 0.00000 -0.00173 -0.00173 2.64379 R44 2.07238 0.00016 0.00000 0.00065 0.00065 2.07303 R45 2.89124 0.00024 0.00000 0.00254 0.00253 2.89378 R46 2.67671 -0.00113 0.00000 -0.00072 -0.00072 2.67599 R47 2.06757 0.00109 0.00000 0.00121 0.00121 2.06878 R48 2.94590 0.00095 0.00000 0.00006 0.00008 2.94598 R49 2.68388 0.00013 0.00000 -0.00030 -0.00030 2.68358 R50 2.07103 0.00005 0.00000 -0.00003 -0.00003 2.07100 R51 2.79961 -0.00171 0.00000 0.00013 0.00013 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-0.76295 0.00071 0.00000 0.02926 0.02928 -0.73367 D101 -2.96006 0.00053 0.00000 0.02204 0.02206 -2.93800 D102 1.22378 0.00023 0.00000 0.02662 0.02661 1.25039 D103 1.27200 0.00069 0.00000 0.03326 0.03325 1.30525 D104 -0.92512 0.00050 0.00000 0.02604 0.02603 -0.89909 D105 -3.02446 0.00021 0.00000 0.03062 0.03058 -2.99388 D106 2.73317 -0.00117 0.00000 -0.03987 -0.03990 2.69327 D107 0.57157 -0.00093 0.00000 -0.03066 -0.03071 0.54086 D108 -1.44936 -0.00003 0.00000 -0.03393 -0.03394 -1.48330 D109 0.62255 -0.00003 0.00000 -0.00808 -0.00808 0.61446 D110 -1.35463 0.00002 0.00000 -0.00787 -0.00787 -1.36250 D111 2.73054 -0.00021 0.00000 -0.00867 -0.00867 2.72186 D112 2.65144 0.00039 0.00000 -0.00289 -0.00289 2.64854 D113 0.67426 0.00044 0.00000 -0.00267 -0.00268 0.67158 D114 -1.52376 0.00020 0.00000 -0.00348 -0.00349 -1.52724 D115 -1.44934 0.00033 0.00000 -0.00393 -0.00393 -1.45327 D116 2.85666 0.00038 0.00000 -0.00371 -0.00371 2.85296 D117 0.65865 0.00014 0.00000 -0.00452 -0.00452 0.65413 D118 -2.79953 0.00020 0.00000 0.01795 0.01794 -2.78159 D119 1.52694 0.00014 0.00000 0.01404 0.01404 1.54098 D120 -0.65480 0.00016 0.00000 0.01859 0.01860 -0.63620 D121 0.65795 -0.00054 0.00000 -0.01678 -0.01683 0.64112 D122 -1.37990 -0.00042 0.00000 -0.01578 -0.01581 -1.39571 D123 2.75554 -0.00039 0.00000 -0.01636 -0.01640 2.73914 D124 2.82892 -0.00045 0.00000 -0.01057 -0.01059 2.81832 D125 0.79107 -0.00033 0.00000 -0.00957 -0.00957 0.78149 D126 -1.35668 -0.00030 0.00000 -0.01016 -0.01016 -1.36684 D127 -1.34325 -0.00019 0.00000 -0.01547 -0.01547 -1.35873 D128 2.90208 -0.00008 0.00000 -0.01447 -0.01445 2.88763 D129 0.75433 -0.00005 0.00000 -0.01506 -0.01504 0.73929 D130 0.91956 0.00005 0.00000 -0.03922 -0.03928 0.88028 D131 -1.10637 -0.00056 0.00000 -0.05038 -0.05033 -1.15670 D132 3.04787 -0.00020 0.00000 -0.04414 -0.04414 3.00373 D133 1.50534 0.00031 0.00000 0.00454 0.00454 1.50988 D134 -0.56737 0.00022 0.00000 0.00587 0.00588 -0.56150 D135 -2.63445 -0.00018 0.00000 0.00679 0.00680 -2.62765 D136 -2.78104 0.00055 0.00000 0.00641 0.00641 -2.77462 D137 1.42944 0.00047 0.00000 0.00775 0.00774 1.43718 D138 -0.63764 0.00006 0.00000 0.00866 0.00867 -0.62898 D139 -0.63261 0.00054 0.00000 0.00873 0.00873 -0.62388 D140 -2.70532 0.00046 0.00000 0.01007 0.01007 -2.69526 D141 1.51078 0.00005 0.00000 0.01098 0.01099 1.52177 D142 -0.59607 0.00006 0.00000 0.00594 0.00593 -0.59014 D143 -2.49958 0.00006 0.00000 0.00456 0.00457 -2.49501 D144 1.63064 0.00016 0.00000 0.00303 0.00303 1.63367 D145 1.76364 -0.00067 0.00000 -0.00215 -0.00212 1.76151 D146 -0.35378 0.00030 0.00000 -0.00017 -0.00015 -0.35393 D147 -2.42368 -0.00025 0.00000 -0.00259 -0.00257 -2.42624 D148 -2.54969 -0.00051 0.00000 0.00078 0.00078 -2.54890 D149 1.61608 0.00045 0.00000 0.00277 0.00276 1.61884 D150 -0.45382 -0.00010 0.00000 0.00034 0.00034 -0.45348 D151 -0.35130 -0.00065 0.00000 -0.00344 -0.00343 -0.35472 D152 -2.46872 0.00032 0.00000 -0.00146 -0.00145 -2.47017 D153 1.74457 -0.00023 0.00000 -0.00388 -0.00387 1.74070 D154 -2.98604 0.00004 0.00000 0.00795 0.00791 -2.97814 D155 1.37778 -0.00007 0.00000 0.00321 0.00325 1.38103 D156 -0.82164 -0.00003 0.00000 0.00833 0.00834 -0.81330 D157 -2.43272 -0.00041 0.00000 -0.08089 -0.08089 -2.51361 D158 0.96455 -0.00079 0.00000 -0.07401 -0.07402 0.89053 D159 -0.38055 -0.00076 0.00000 -0.08195 -0.08195 -0.46250 D160 3.01672 -0.00114 0.00000 -0.07507 -0.07508 2.94164 D161 1.67274 0.00089 0.00000 -0.07704 -0.07703 1.59571 D162 -1.21318 0.00051 0.00000 -0.07017 -0.07016 -1.28334 D163 0.27679 -0.00041 0.00000 -0.00074 -0.00074 0.27606 D164 -1.83717 0.00092 0.00000 0.00315 0.00315 -1.83401 D165 2.38827 -0.00089 0.00000 -0.00527 -0.00527 2.38300 D166 -1.58374 0.00041 0.00000 0.03695 0.03699 -1.54675 D167 1.45681 0.00019 0.00000 0.00371 0.00375 1.46056 D168 0.50201 0.00060 0.00000 0.03983 0.03978 0.54178 D169 -2.74063 0.00038 0.00000 0.00658 0.00654 -2.73409 D170 2.57588 0.00045 0.00000 0.03983 0.03983 2.61571 D171 -0.66676 0.00023 0.00000 0.00658 0.00659 -0.66017 D172 -0.13251 0.00054 0.00000 0.01906 0.01909 -0.11342 D173 -2.29118 -0.00139 0.00000 0.01029 0.01031 -2.28087 D174 1.94319 -0.00028 0.00000 0.01464 0.01466 1.95784 D175 0.00401 -0.00004 0.00000 0.00462 0.00460 0.00861 D176 -3.11947 0.00005 0.00000 0.00449 0.00448 -3.11498 D177 -3.13538 -0.00004 0.00000 0.00355 0.00356 -3.13181 D178 0.02433 0.00005 0.00000 0.00343 0.00344 0.02777 D179 2.98734 0.00005 0.00000 0.00249 0.00249 2.98983 D180 0.28980 0.00016 0.00000 -0.00403 -0.00403 0.28578 D181 -0.17182 -0.00004 0.00000 0.00261 0.00261 -0.16921 D182 -2.86936 0.00007 0.00000 -0.00390 -0.00390 -2.87326 D183 2.92726 0.00015 0.00000 -0.01595 -0.01595 2.91131 D184 0.68122 -0.00010 0.00000 -0.01352 -0.01353 0.66769 D185 -1.19588 0.00014 0.00000 -0.01880 -0.01880 -1.21467 D186 -0.20770 0.00031 0.00000 -0.02417 -0.02417 -0.23187 D187 -2.46625 -0.00038 0.00000 -0.02270 -0.02270 -2.48895 D188 1.93178 0.00009 0.00000 -0.02569 -0.02569 1.90610 D189 2.67377 0.00035 0.00000 -0.04060 -0.04061 2.63316 D190 0.45567 -0.00045 0.00000 -0.04111 -0.04111 0.41457 D191 -1.77866 0.00056 0.00000 -0.04209 -0.04208 -1.82074 D192 2.83227 0.00107 0.00000 0.02944 0.02944 2.86171 D193 0.58712 0.00066 0.00000 0.02917 0.02917 0.61630 D194 -1.64278 0.00320 0.00000 0.03552 0.03552 -1.60726 D195 -2.99418 -0.00082 0.00000 -0.06002 -0.06003 -3.05421 D196 -0.83174 -0.00043 0.00000 -0.06212 -0.06212 -0.89386 D197 1.43157 -0.00155 0.00000 -0.06339 -0.06338 1.36818 D198 -2.81936 0.00033 0.00000 0.02898 0.02899 -2.79037 D199 -0.62910 0.00032 0.00000 0.03166 0.03165 -0.59745 D200 1.65588 -0.00150 0.00000 0.02767 0.02767 1.68355 Item Value Threshold Converged? Maximum Force 0.005617 0.002500 NO RMS Force 0.000822 0.001667 YES Maximum Displacement 0.809697 0.010000 NO RMS Displacement 0.155640 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H29N7O14P2)] Deg. of freedom 213 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.905034 3.124997 -1.261514 2 6 0 -4.518331 1.828704 1.153481 3 6 0 8.555635 1.386637 -1.681738 4 6 0 7.511755 0.427782 -2.211516 5 6 0 6.449694 0.023975 -1.501393 6 6 0 7.174790 1.244473 0.405492 7 6 0 -2.717740 -1.561490 -0.019847 8 6 0 2.508382 -1.774947 -1.273483 9 6 0 -5.655600 3.310040 0.149774 10 6 0 -6.234010 4.466336 -0.413285 11 6 0 -6.323074 2.103945 -0.090960 12 6 0 -4.201955 -1.782970 0.171265 13 6 0 3.014938 -0.794547 -0.242826 14 6 0 -5.029774 -1.454381 -1.081135 15 6 0 2.968536 0.672660 -0.704929 16 6 0 -6.369499 -0.995801 -0.469966 17 6 0 3.901065 1.306012 0.344276 18 6 0 -5.892462 -0.281388 0.797706 19 6 0 4.976416 0.193326 0.533661 20 6 0 8.281488 1.703632 -0.221530 21 6 0 9.198002 2.529340 0.603027 22 7 0 -5.659297 5.692211 -0.292504 23 7 0 10.316933 3.004000 -0.043928 24 7 0 -7.375511 4.349384 -1.114325 25 7 0 -7.456141 1.955280 -0.795143 26 7 0 -4.532054 3.120614 0.932215 27 7 0 -5.554455 1.138182 0.541612 28 7 0 6.229295 0.439356 -0.182401 29 8 0 -5.166915 -2.633625 -1.866783 30 8 0 1.683739 1.212434 -0.828360 31 8 0 -7.110442 -2.132873 -0.065828 32 8 0 3.122394 1.477041 1.519469 33 8 0 -0.446904 -1.822601 3.062286 34 8 0 1.001250 -5.133415 -0.194892 35 8 0 9.007483 2.774932 1.794630 36 8 0 0.015486 -0.489627 0.890921 37 8 0 -0.280230 -3.216454 -1.468073 38 8 0 -4.724171 -0.952901 1.225640 39 8 0 4.396621 -1.018804 0.072543 40 8 0 -2.041296 -2.094796 1.155639 41 8 0 2.226782 -3.069243 -0.667534 42 8 0 0.317321 -3.089997 1.058625 43 15 0 -0.516240 -1.738174 1.469338 44 15 0 0.735167 -3.573311 -0.452087 45 1 0 -8.828268 3.082536 -1.835191 46 1 0 -3.780253 1.301310 1.739360 47 1 0 9.561530 0.948717 -1.802600 48 1 0 8.571384 2.307996 -2.295591 49 1 0 7.641644 0.029626 -3.213209 50 1 0 5.723320 -0.682705 -1.878697 51 1 0 7.019227 1.502690 1.448429 52 1 0 -2.361637 -2.106981 -0.898113 53 1 0 -2.481069 -0.498450 -0.113272 54 1 0 3.254457 -1.966564 -2.048392 55 1 0 1.600124 -1.372122 -1.729747 56 1 0 -4.378219 -2.830572 0.441425 57 1 0 2.408349 -0.892927 0.663543 58 1 0 -4.569694 -0.643775 -1.660512 59 1 0 3.442626 0.763422 -1.690022 60 1 0 -6.957517 -0.337405 -1.117450 61 1 0 4.347674 2.250167 0.012364 62 1 0 -6.633230 -0.333459 1.599990 63 1 0 5.228164 0.101557 1.598948 64 1 0 -6.228019 6.493080 -0.527469 65 1 0 -4.936802 5.812313 0.402876 66 1 0 10.872724 3.674914 0.466778 67 1 0 10.385241 3.014715 -1.049832 68 1 0 -5.386654 -2.373260 -2.774940 69 1 0 1.198766 1.029512 -0.003156 70 1 0 -6.897430 -2.832095 -0.711109 71 1 0 3.628404 2.006672 2.153694 72 1 0 -0.976404 -2.546353 3.437088 73 1 0 0.297993 -5.662060 -0.606271 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1028355 0.0261902 0.0224289 726 basis functions, 1396 primitive gaussians, 726 cartesian basis functions 173 alpha electrons 173 beta electrons nuclear repulsion energy 6021.8754179543 Hartrees. NAtoms= 73 NActive= 73 NUniq= 73 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 1.94D+04 ExpMxC= 2.91D+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) = -2936.90128758 A.U. after 13 cycles Convg = 0.2741D-08 -V/T = 2.0078 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002137734 RMS 0.000423706 Step number 39 out of a maximum of 421 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.12D+00 RLast= 3.60D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00044 0.00223 0.00293 0.00351 0.00388 Eigenvalues --- 0.00498 0.00582 0.00739 0.00871 0.00956 Eigenvalues --- 0.01121 0.01195 0.01373 0.01437 0.01786 Eigenvalues --- 0.01851 0.01927 0.01992 0.02094 0.02141 Eigenvalues --- 0.02187 0.02229 0.02252 0.02323 0.02341 Eigenvalues --- 0.02376 0.02390 0.02410 0.02535 0.02593 Eigenvalues --- 0.02627 0.02722 0.02825 0.02883 0.03053 Eigenvalues --- 0.03141 0.03198 0.03384 0.03468 0.03759 Eigenvalues --- 0.03794 0.03864 0.04283 0.04386 0.04406 Eigenvalues --- 0.04493 0.04854 0.04986 0.05000 0.05073 Eigenvalues --- 0.05164 0.05220 0.05337 0.05452 0.05552 Eigenvalues --- 0.05586 0.05664 0.05673 0.05739 0.05751 Eigenvalues --- 0.05819 0.05930 0.05988 0.06063 0.06165 Eigenvalues --- 0.06372 0.06472 0.07126 0.07303 0.07375 Eigenvalues --- 0.07853 0.08080 0.08365 0.08432 0.09824 Eigenvalues --- 0.09961 0.10145 0.11115 0.11749 0.11945 Eigenvalues --- 0.12933 0.13363 0.13828 0.13882 0.14274 Eigenvalues --- 0.14819 0.15036 0.15495 0.15832 0.15892 Eigenvalues --- 0.15923 0.15971 0.15991 0.15996 0.15998 Eigenvalues --- 0.16000 0.16004 0.16007 0.16025 0.16042 Eigenvalues --- 0.16102 0.16161 0.16304 0.16451 0.16650 Eigenvalues --- 0.16995 0.17213 0.17634 0.18202 0.18663 Eigenvalues --- 0.19879 0.20259 0.20389 0.21591 0.21851 Eigenvalues --- 0.22012 0.22248 0.22393 0.22715 0.23374 Eigenvalues --- 0.23419 0.23585 0.23624 0.23878 0.24445 Eigenvalues --- 0.24777 0.24933 0.24998 0.25020 0.25065 Eigenvalues --- 0.25110 0.25201 0.25483 0.26315 0.26409 Eigenvalues --- 0.27578 0.27718 0.28027 0.28214 0.28646 Eigenvalues --- 0.28747 0.30394 0.32164 0.33858 0.34033 Eigenvalues --- 0.34119 0.34148 0.34214 0.34225 0.34246 Eigenvalues --- 0.34292 0.34315 0.34345 0.34354 0.34502 Eigenvalues --- 0.34525 0.34530 0.34808 0.37154 0.37624 Eigenvalues --- 0.38131 0.39165 0.39517 0.39907 0.40250 Eigenvalues --- 0.40548 0.41184 0.41632 0.41875 0.42745 Eigenvalues --- 0.43218 0.44054 0.44491 0.47579 0.48394 Eigenvalues --- 0.48444 0.49460 0.49769 0.50233 0.50888 Eigenvalues --- 0.51022 0.51159 0.51244 0.51434 0.51498 Eigenvalues --- 0.51946 0.53005 0.53214 0.53639 0.54958 Eigenvalues --- 0.55520 0.55846 0.56617 0.56725 0.57516 Eigenvalues --- 0.60875 0.61062 0.61166 0.61277 0.63682 Eigenvalues --- 0.65268 0.70532 0.71926 0.76838 0.78817 Eigenvalues --- 0.89202 0.94091 0.95223 0.95858 0.99093 Eigenvalues --- 0.99290 0.99914 1.004261000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.156 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.10949 -0.43341 0.32393 Cosine: 0.771 > 0.500 Length: 1.038 GDIIS step was calculated using 3 of the last 39 vectors. Iteration 1 RMS(Cart)= 0.15724806 RMS(Int)= 0.00218565 Iteration 2 RMS(Cart)= 0.00686785 RMS(Int)= 0.00006057 Iteration 3 RMS(Cart)= 0.00000989 RMS(Int)= 0.00006052 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006052 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.53617 -0.00016 0.00007 -0.00035 -0.00028 2.53588 R2 2.52633 -0.00004 0.00023 -0.00060 -0.00037 2.52596 R3 2.05561 0.00023 0.00027 -0.00032 -0.00006 2.05555 R4 2.47704 -0.00027 0.00039 -0.00074 -0.00035 2.47669 R5 2.62172 0.00092 0.00019 0.00259 0.00275 2.62447 R6 2.04069 0.00017 -0.00009 0.00027 0.00018 2.04087 R7 2.85952 -0.00032 -0.00033 -0.00245 -0.00277 2.85675 R8 2.87080 0.00045 0.00047 -0.00063 -0.00014 2.87066 R9 2.08574 -0.00005 -0.00017 -0.00044 -0.00060 2.08513 R10 2.09237 0.00002 -0.00013 0.00050 0.00037 2.09274 R11 2.53203 -0.00059 -0.00046 -0.00127 -0.00173 2.53030 R12 2.05172 0.00024 0.00040 -0.00099 -0.00059 2.05112 R13 2.64620 0.00018 -0.00001 0.00168 0.00165 2.64784 R14 2.04351 0.00014 0.00013 -0.00083 -0.00071 2.04280 R15 2.55551 0.00020 0.00042 0.00056 0.00098 2.55649 R16 2.59643 0.00025 0.00005 0.00158 0.00161 2.59804 R17 2.05154 0.00019 0.00052 -0.00118 -0.00066 2.05088 R18 2.85872 -0.00044 -0.00045 -0.00106 -0.00151 2.85721 R19 2.75392 -0.00061 0.00002 -0.00241 -0.00239 2.75153 R20 2.06640 0.00004 0.00008 0.00003 0.00011 2.06651 R21 2.06560 0.00004 0.00019 0.00071 0.00091 2.06650 R22 2.85345 0.00050 0.00067 0.00107 0.00175 2.85519 R23 2.75257 0.00019 0.00142 -0.00480 -0.00338 2.74919 R24 2.06476 -0.00006 -0.00023 0.00009 -0.00014 2.06462 R25 2.06610 0.00013 0.00016 0.00033 0.00048 2.06658 R26 2.66486 0.00022 -0.00009 0.00132 0.00123 2.66608 R27 2.64436 0.00004 0.00007 -0.00017 -0.00009 2.64427 R28 2.61196 0.00018 0.00041 -0.00060 -0.00016 2.61180 R29 2.56867 -0.00032 0.00111 -0.00405 -0.00295 2.56573 R30 2.54107 0.00004 0.00018 0.00022 0.00041 2.54148 R31 2.53661 -0.00034 -0.00035 -0.00064 -0.00099 2.53562 R32 2.62095 0.00028 -0.00158 0.00210 0.00049 2.62144 R33 2.90413 0.00006 0.00002 0.00126 0.00130 2.90543 R34 2.72110 -0.00092 -0.00005 -0.00178 -0.00178 2.71931 R35 2.07141 0.00015 -0.00015 0.00108 0.00093 2.07233 R36 2.90821 -0.00024 0.00062 0.00147 0.00206 2.91027 R37 2.71148 0.00046 0.00278 -0.00368 -0.00086 2.71062 R38 2.06934 -0.00001 -0.00027 0.00231 0.00205 2.07139 R39 2.91452 0.00087 -0.00020 -0.00309 -0.00332 2.91120 R40 2.69023 0.00000 -0.00053 0.00056 0.00002 2.69026 R41 2.07391 0.00016 0.00032 -0.00047 -0.00015 2.07376 R42 2.91016 -0.00013 -0.00079 0.00076 -0.00010 2.91007 R43 2.64379 -0.00128 0.00026 -0.00453 -0.00427 2.63952 R44 2.07303 0.00028 0.00009 0.00133 0.00141 2.07444 R45 2.89378 -0.00014 0.00075 0.00420 0.00492 2.89870 R46 2.67599 -0.00071 -0.00135 0.00220 0.00085 2.67684 R47 2.06878 0.00014 0.00035 0.00066 0.00101 2.06979 R48 2.94598 0.00041 -0.00291 0.00531 0.00239 2.94838 R49 2.68358 0.00015 0.00118 -0.00220 -0.00101 2.68257 R50 2.07100 0.00017 -0.00016 0.00085 0.00068 2.07168 R51 2.79974 -0.00123 -0.00192 -0.00255 -0.00447 2.79527 R52 2.67178 0.00069 -0.00013 0.00280 0.00269 2.67447 R53 2.06587 0.00012 0.00039 -0.00031 0.00007 2.06594 R54 2.76636 -0.00065 0.00312 -0.00871 -0.00559 2.76077 R55 2.68451 0.00084 -0.00189 0.00638 0.00455 2.68906 R56 2.07581 -0.00007 -0.00034 0.00032 -0.00002 2.07578 R57 2.80399 -0.00026 0.00022 -0.00276 -0.00254 2.80145 R58 2.60197 0.00060 0.00052 0.00120 0.00172 2.60368 R59 2.32715 0.00039 0.00012 0.00043 0.00055 2.32770 R60 1.90857 0.00012 0.00051 -0.00149 -0.00098 1.90759 R61 1.90851 0.00003 0.00042 -0.00153 -0.00111 1.90739 R62 1.90839 0.00044 0.00029 0.00035 0.00065 1.90903 R63 1.90537 0.00039 0.00024 0.00089 0.00112 1.90649 R64 1.83296 0.00004 -0.00030 0.00054 0.00024 1.83320 R65 1.84151 0.00061 0.00007 0.00241 0.00248 1.84399 R66 1.84253 -0.00030 -0.00028 0.00042 0.00014 1.84267 R67 1.83098 0.00006 -0.00014 0.00051 0.00038 1.83136 R68 3.01731 0.00038 0.00032 0.00030 0.00061 3.01792 R69 1.83670 0.00011 0.00047 -0.00149 -0.00102 1.83568 R70 3.02998 -0.00033 0.00035 -0.00222 -0.00187 3.02811 R71 1.83534 0.00026 0.00053 -0.00142 -0.00089 1.83445 R72 2.78770 -0.00018 0.00047 -0.00142 -0.00096 2.78674 R73 2.79693 0.00022 0.00043 -0.00020 0.00023 2.79715 R74 3.01847 -0.00022 0.00073 -0.00147 -0.00074 3.01773 R75 3.00307 -0.00033 -0.00067 -0.00211 -0.00278 3.00029 R76 3.09992 -0.00172 0.00003 -0.00298 -0.00295 3.09697 R77 3.09963 0.00127 0.00070 0.00047 0.00117 3.10081 A1 2.24912 0.00015 -0.00004 0.00065 0.00061 2.24973 A2 2.01343 -0.00014 -0.00029 -0.00071 -0.00100 2.01243 A3 2.02062 -0.00001 0.00033 0.00006 0.00040 2.02102 A4 1.99138 0.00000 -0.00107 0.00027 -0.00085 1.99052 A5 2.18962 -0.00007 0.00129 -0.00444 -0.00312 2.18650 A6 2.10208 0.00007 -0.00017 0.00421 0.00406 2.10614 A7 1.92224 0.00011 -0.00012 0.00123 0.00113 1.92337 A8 1.91660 0.00002 -0.00031 0.00256 0.00225 1.91885 A9 1.92091 -0.00011 0.00035 -0.00305 -0.00271 1.91820 A10 1.93105 -0.00007 -0.00033 -0.00105 -0.00138 1.92966 A11 1.94102 0.00003 -0.00016 0.00046 0.00030 1.94132 A12 1.83018 0.00001 0.00059 -0.00022 0.00037 1.83055 A13 2.15583 -0.00012 -0.00009 -0.00032 -0.00043 2.15540 A14 2.06333 0.00008 0.00014 0.00031 0.00046 2.06378 A15 2.06380 0.00004 -0.00004 0.00007 0.00003 2.06383 A16 2.13479 0.00038 0.00029 0.00162 0.00186 2.13665 A17 2.14654 -0.00018 -0.00041 -0.00310 -0.00349 2.14306 A18 2.00069 -0.00020 0.00003 0.00158 0.00163 2.00233 A19 2.16969 -0.00030 -0.00036 -0.00077 -0.00118 2.16851 A20 2.07366 0.00037 0.00062 0.00140 0.00205 2.07571 A21 2.03960 -0.00007 -0.00024 -0.00063 -0.00084 2.03876 A22 1.87542 0.00077 0.00141 0.00198 0.00338 1.87880 A23 1.92617 0.00001 0.00043 0.00055 0.00097 1.92714 A24 1.94509 -0.00018 -0.00049 -0.00192 -0.00241 1.94268 A25 1.89034 -0.00020 0.00133 0.00217 0.00349 1.89383 A26 1.90111 -0.00022 -0.00135 -0.00023 -0.00158 1.89953 A27 1.92409 -0.00016 -0.00123 -0.00231 -0.00354 1.92055 A28 1.93675 0.00113 0.00290 0.00221 0.00510 1.94185 A29 1.94860 -0.00122 -0.00074 -0.00913 -0.00985 1.93875 A30 1.90108 0.00097 0.00132 0.00468 0.00600 1.90708 A31 1.84545 -0.00002 -0.00143 0.00379 0.00237 1.84782 A32 1.91813 -0.00097 -0.00176 -0.00130 -0.00311 1.91501 A33 1.91334 0.00006 -0.00041 -0.00037 -0.00077 1.91258 A34 2.02906 -0.00018 -0.00129 0.00087 -0.00043 2.02863 A35 2.30745 0.00021 0.00197 -0.00171 0.00026 2.30771 A36 1.94658 -0.00003 -0.00069 0.00087 0.00020 1.94677 A37 2.13009 0.00010 0.00060 -0.00077 -0.00017 2.12992 A38 2.07720 -0.00002 -0.00012 -0.00026 -0.00038 2.07683 A39 2.07565 -0.00009 -0.00047 0.00105 0.00058 2.07623 A40 2.19981 0.00020 0.00224 -0.00152 0.00073 2.20054 A41 1.83109 0.00019 0.00038 -0.00017 0.00016 1.83125 A42 2.25227 -0.00039 -0.00262 0.00166 -0.00093 2.25133 A43 1.97604 -0.00023 -0.00000 -0.00384 -0.00393 1.97210 A44 1.94328 -0.00023 -0.00121 -0.00451 -0.00581 1.93747 A45 1.90586 0.00025 0.00188 0.00213 0.00406 1.90992 A46 1.85263 0.00002 -0.00153 0.00064 -0.00078 1.85185 A47 1.89503 0.00004 0.00036 0.00384 0.00419 1.89921 A48 1.88825 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1.64503 D150 -0.45348 -0.00003 -0.01610 0.04503 0.02890 -0.42457 D151 -0.35472 -0.00008 -0.01422 0.03960 0.02540 -0.32932 D152 -2.47017 0.00006 -0.01448 0.03744 0.02299 -2.44718 D153 1.74070 -0.00006 -0.01592 0.04162 0.02570 1.76640 D154 -2.97814 -0.00003 0.02155 -0.05283 -0.03132 -3.00945 D155 1.38103 -0.00013 0.02083 -0.05824 -0.03737 1.34366 D156 -0.81330 -0.00002 0.02033 -0.05286 -0.03252 -0.84583 D157 -2.51361 0.00030 0.00069 0.03325 0.03388 -2.47973 D158 0.89053 -0.00000 -0.02078 0.04151 0.02071 0.91124 D159 -0.46250 0.00012 0.00045 0.03688 0.03736 -0.42514 D160 2.94164 -0.00019 -0.02103 0.04514 0.02419 2.96582 D161 1.59571 0.00060 0.00372 0.03742 0.04111 1.63682 D162 -1.28334 0.00030 -0.01775 0.04568 0.02794 -1.25540 D163 0.27606 0.00005 -0.02173 0.00720 -0.01454 0.26152 D164 -1.83401 -0.00037 -0.01967 -0.00422 -0.02389 -1.85790 D165 2.38300 -0.00052 -0.02338 -0.00053 -0.02393 2.35907 D166 -1.54675 0.00046 -0.02376 0.05716 0.03340 -1.51335 D167 1.46056 0.00026 -0.01291 0.02899 0.01607 1.47663 D168 0.54178 0.00058 -0.02394 0.06267 0.03875 0.58053 D169 -2.73409 0.00038 -0.01308 0.03450 0.02141 -2.71268 D170 2.61571 0.00054 -0.02309 0.06268 0.03960 2.65531 D171 -0.66017 0.00034 -0.01223 0.03452 0.02227 -0.63790 D172 -0.11342 0.00019 0.02618 -0.03862 -0.01245 -0.12587 D173 -2.28087 -0.00070 0.02844 -0.05548 -0.02703 -2.30790 D174 1.95784 -0.00021 0.02809 -0.05325 -0.02516 1.93268 D175 0.00861 -0.00003 -0.00345 0.01189 0.00843 0.01705 D176 -3.11498 0.00002 -0.00364 0.01361 0.00997 -3.10502 D177 -3.13181 -0.00004 -0.00321 0.00895 0.00574 -3.12608 D178 0.02777 0.00001 -0.00340 0.01067 0.00727 0.03505 D179 2.98983 -0.00001 0.00128 -0.01393 -0.01258 2.97725 D180 0.28578 0.00017 -0.00193 0.03291 0.03091 0.31669 D181 -0.16921 -0.00005 0.00146 -0.01559 -0.01407 -0.18328 D182 -2.87326 0.00012 -0.00175 0.03124 0.02942 -2.84384 D183 2.91131 -0.00025 0.00271 0.00175 0.00446 2.91578 D184 0.66769 -0.00039 0.00307 -0.00014 0.00293 0.67062 D185 -1.21467 0.00086 0.00214 0.00150 0.00364 -1.21104 D186 -0.23187 0.00035 0.00595 -0.00167 0.00429 -0.22759 D187 -2.48895 0.00055 0.00574 -0.00407 0.00168 -2.48728 D188 1.90610 -0.00089 0.00522 0.00099 0.00620 1.91230 D189 2.63316 0.00018 0.00928 0.00539 0.01467 2.64784 D190 0.41457 0.00002 0.00783 0.00640 0.01423 0.42880 D191 -1.82074 0.00065 0.00897 0.00724 0.01621 -1.80453 D192 2.86171 0.00052 -0.00874 0.01338 0.00464 2.86635 D193 0.61630 0.00116 -0.00887 0.01085 0.00199 0.61828 D194 -1.60726 0.00070 -0.00874 0.01863 0.00988 -1.59738 D195 -3.05421 -0.00037 0.00734 -0.05016 -0.04282 -3.09703 D196 -0.89386 0.00015 0.00917 -0.05288 -0.04371 -0.93757 D197 1.36818 -0.00092 0.00836 -0.05292 -0.04456 1.32362 D198 -2.79037 0.00154 -0.00847 0.04316 0.03467 -2.75570 D199 -0.59745 0.00074 -0.00978 0.04593 0.03614 -0.56131 D200 1.68355 0.00180 -0.01035 0.03928 0.02895 1.71250 Item Value Threshold Converged? Maximum Force 0.002138 0.002500 YES RMS Force 0.000424 0.001667 YES Maximum Displacement 0.636994 0.010000 NO RMS Displacement 0.157873 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H29N7O14P2)] Deg. of freedom 213 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.939885 3.160285 -1.260205 2 6 0 -4.609049 1.737001 1.161765 3 6 0 8.533486 1.362568 -1.842869 4 6 0 7.424719 0.454644 -2.324150 5 6 0 6.405294 0.059473 -1.551191 6 6 0 7.301694 1.196741 0.335044 7 6 0 -2.722691 -1.563882 -0.087821 8 6 0 2.497856 -1.720403 -1.105460 9 6 0 -5.735029 3.271646 0.226748 10 6 0 -6.308405 4.457880 -0.277765 11 6 0 -6.384016 2.078796 -0.110796 12 6 0 -4.210184 -1.814339 0.015532 13 6 0 3.061056 -0.769916 -0.074825 14 6 0 -4.973979 -1.431084 -1.262593 15 6 0 2.978018 0.708800 -0.497023 16 6 0 -6.346382 -1.006915 -0.705943 17 6 0 4.003249 1.325518 0.472504 18 6 0 -5.948388 -0.356469 0.625014 19 6 0 5.080892 0.201927 0.574949 20 6 0 8.371534 1.647459 -0.359552 21 6 0 9.367680 2.428217 0.412331 22 7 0 -5.751159 5.676596 -0.059541 23 7 0 10.443262 2.898362 -0.309090 24 7 0 -7.427854 4.376957 -1.018724 25 7 0 -7.492558 1.966477 -0.858407 26 7 0 -4.631649 3.040395 1.026306 27 7 0 -5.624178 1.079377 0.479240 28 7 0 6.294085 0.433343 -0.205401 29 8 0 -5.061933 -2.572063 -2.109428 30 8 0 1.692758 1.255674 -0.493356 31 8 0 -7.103795 -2.165940 -0.406750 32 8 0 3.329696 1.502484 1.709495 33 8 0 -0.619254 -1.786095 3.121375 34 8 0 0.959810 -5.085638 -0.092710 35 8 0 9.278295 2.641098 1.622267 36 8 0 -0.054721 -0.442750 0.982000 37 8 0 -0.278164 -3.152997 -1.381901 38 8 0 -4.791920 -1.035808 1.076753 39 8 0 4.461573 -1.000360 0.132402 40 8 0 -2.103912 -2.072391 1.128155 41 8 0 2.207585 -3.020656 -0.521035 42 8 0 0.265623 -3.037805 1.157349 43 15 0 -0.603470 -1.698415 1.526847 44 15 0 0.711692 -3.522854 -0.345391 45 1 0 -8.844312 3.148037 -1.864410 46 1 0 -3.882500 1.182183 1.736802 47 1 0 9.514043 0.898059 -2.043471 48 1 0 8.536514 2.299551 -2.433173 49 1 0 7.466796 0.089291 -3.345354 50 1 0 5.631692 -0.610284 -1.899805 51 1 0 7.228075 1.426418 1.393183 52 1 0 -2.303561 -2.102727 -0.942121 53 1 0 -2.504670 -0.495830 -0.174867 54 1 0 3.219445 -1.906299 -1.904474 55 1 0 1.584186 -1.293746 -1.528672 56 1 0 -4.387529 -2.875299 0.228864 57 1 0 2.517637 -0.896173 0.868712 58 1 0 -4.486240 -0.591515 -1.773957 59 1 0 3.363493 0.814894 -1.519373 60 1 0 -6.897819 -0.317868 -1.354622 61 1 0 4.432497 2.264919 0.104922 62 1 0 -6.734945 -0.469250 1.375880 63 1 0 5.389630 0.099031 1.624093 64 1 0 -6.307851 6.490003 -0.277389 65 1 0 -5.034990 5.759283 0.646894 66 1 0 11.044020 3.550742 0.174675 67 1 0 10.415790 2.959350 -1.315743 68 1 0 -5.253697 -2.269959 -3.011110 69 1 0 1.277872 1.049244 0.365385 70 1 0 -6.829369 -2.837522 -1.058276 71 1 0 3.907405 1.998544 2.308961 72 1 0 -1.157570 -2.519127 3.462689 73 1 0 0.265017 -5.607180 -0.525848 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1041180 0.0256944 0.0221787 726 basis functions, 1396 primitive gaussians, 726 cartesian basis functions 173 alpha electrons 173 beta electrons nuclear repulsion energy 6011.4698146493 Hartrees. NAtoms= 73 NActive= 73 NUniq= 73 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 1.94D+04 ExpMxC= 2.91D+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) = -2936.90129748 A.U. after 13 cycles Convg = 0.2357D-08 -V/T = 2.0078 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.007862165 RMS 0.000775390 Step number 40 out of a maximum of 421 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.49D-02 RLast= 3.35D-01 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00038 0.00231 0.00302 0.00382 0.00397 Eigenvalues --- 0.00472 0.00582 0.00656 0.00919 0.01014 Eigenvalues --- 0.01087 0.01195 0.01367 0.01433 0.01790 Eigenvalues --- 0.01848 0.01920 0.01993 0.02094 0.02148 Eigenvalues --- 0.02187 0.02232 0.02253 0.02316 0.02341 Eigenvalues --- 0.02376 0.02388 0.02412 0.02531 0.02597 Eigenvalues --- 0.02628 0.02721 0.02827 0.02881 0.03070 Eigenvalues --- 0.03141 0.03200 0.03444 0.03520 0.03683 Eigenvalues --- 0.03798 0.03857 0.04327 0.04407 0.04496 Eigenvalues --- 0.04535 0.04845 0.04988 0.05054 0.05070 Eigenvalues --- 0.05178 0.05202 0.05340 0.05477 0.05567 Eigenvalues --- 0.05624 0.05682 0.05688 0.05741 0.05806 Eigenvalues --- 0.05866 0.05969 0.06062 0.06091 0.06342 Eigenvalues --- 0.06438 0.06942 0.07124 0.07239 0.07327 Eigenvalues --- 0.07845 0.08337 0.08398 0.08634 0.09903 Eigenvalues --- 0.09970 0.10160 0.11123 0.11732 0.11959 Eigenvalues --- 0.12980 0.13462 0.13859 0.14109 0.14482 Eigenvalues --- 0.14789 0.15263 0.15450 0.15836 0.15909 Eigenvalues --- 0.15932 0.15981 0.15991 0.15999 0.16000 Eigenvalues --- 0.16004 0.16006 0.16012 0.16026 0.16078 Eigenvalues --- 0.16104 0.16214 0.16293 0.16502 0.16824 Eigenvalues --- 0.17057 0.17136 0.17736 0.18508 0.18755 Eigenvalues --- 0.19887 0.20246 0.20489 0.21526 0.21803 Eigenvalues --- 0.21962 0.22147 0.22401 0.22642 0.23388 Eigenvalues --- 0.23423 0.23620 0.23857 0.24212 0.24447 Eigenvalues --- 0.24898 0.24971 0.24999 0.25052 0.25061 Eigenvalues --- 0.25164 0.25416 0.25615 0.26037 0.27281 Eigenvalues --- 0.27627 0.27901 0.28075 0.28447 0.28683 Eigenvalues --- 0.29159 0.30135 0.33367 0.33853 0.34028 Eigenvalues --- 0.34142 0.34170 0.34217 0.34226 0.34257 Eigenvalues --- 0.34300 0.34320 0.34346 0.34360 0.34506 Eigenvalues --- 0.34525 0.34742 0.34848 0.37178 0.37718 Eigenvalues --- 0.38132 0.39293 0.39581 0.39895 0.40335 Eigenvalues --- 0.40614 0.41142 0.41657 0.41859 0.42748 Eigenvalues --- 0.43210 0.44059 0.44492 0.48185 0.48399 Eigenvalues --- 0.48713 0.49458 0.49819 0.50377 0.50895 Eigenvalues --- 0.51072 0.51173 0.51282 0.51434 0.51519 Eigenvalues --- 0.52269 0.53080 0.53312 0.53828 0.54974 Eigenvalues --- 0.55490 0.55825 0.56666 0.56841 0.57520 Eigenvalues --- 0.61036 0.61145 0.61173 0.62611 0.64503 Eigenvalues --- 0.65273 0.71632 0.72202 0.76839 0.78874 Eigenvalues --- 0.89069 0.94019 0.95225 0.95942 0.99171 Eigenvalues --- 0.99294 1.00229 1.005301000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.955 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 6 Iteration 1 RMS(Cart)= 0.09702124 RMS(Int)= 0.00190954 Iteration 2 RMS(Cart)= 0.00611588 RMS(Int)= 0.00002065 Iteration 3 RMS(Cart)= 0.00001693 RMS(Int)= 0.00002031 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002031 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.53588 0.00012 0.00000 -0.00018 -0.00018 2.53570 R2 2.52596 0.00006 0.00000 0.00034 0.00034 2.52631 R3 2.05555 0.00028 0.00000 0.00054 0.00054 2.05609 R4 2.47669 0.00004 0.00000 0.00022 0.00022 2.47691 R5 2.62447 -0.00010 0.00000 0.00204 0.00204 2.62651 R6 2.04087 -0.00004 0.00000 -0.00026 -0.00026 2.04061 R7 2.85675 0.00034 0.00000 -0.00141 -0.00143 2.85532 R8 2.87066 0.00056 0.00000 0.00138 0.00136 2.87202 R9 2.08513 0.00002 0.00000 -0.00031 -0.00031 2.08482 R10 2.09274 -0.00004 0.00000 -0.00011 -0.00011 2.09263 R11 2.53030 0.00022 0.00000 -0.00111 -0.00110 2.52919 R12 2.05112 0.00046 0.00000 0.00050 0.00050 2.05163 R13 2.64784 0.00012 0.00000 -0.00014 -0.00012 2.64772 R14 2.04280 0.00021 0.00000 0.00009 0.00009 2.04289 R15 2.55649 -0.00051 0.00000 0.00040 0.00040 2.55689 R16 2.59804 -0.00033 0.00000 0.00055 0.00057 2.59861 R17 2.05088 0.00043 0.00000 0.00053 0.00053 2.05141 R18 2.85721 0.00014 0.00000 -0.00157 -0.00157 2.85563 R19 2.75153 -0.00027 0.00000 0.00072 0.00072 2.75224 R20 2.06651 -0.00037 0.00000 -0.00109 -0.00109 2.06542 R21 2.06650 -0.00002 0.00000 0.00029 0.00029 2.06679 R22 2.85519 -0.00001 0.00000 0.00157 0.00157 2.85676 R23 2.74919 0.00238 0.00000 0.00261 0.00261 2.75180 R24 2.06462 0.00001 0.00000 -0.00058 -0.00058 2.06404 R25 2.06658 -0.00011 0.00000 0.00053 0.00053 2.06712 R26 2.66608 -0.00014 0.00000 0.00021 0.00021 2.66629 R27 2.64427 -0.00020 0.00000 0.00006 0.00006 2.64433 R28 2.61180 0.00018 0.00000 -0.00012 -0.00012 2.61168 R29 2.56573 0.00001 0.00000 0.00050 0.00050 2.56623 R30 2.54148 0.00013 0.00000 0.00040 0.00040 2.54188 R31 2.53562 0.00002 0.00000 0.00011 0.00011 2.53573 R32 2.62144 -0.00057 0.00000 -0.00112 -0.00112 2.62032 R33 2.90543 -0.00016 0.00000 0.00015 0.00016 2.90559 R34 2.71931 -0.00034 0.00000 0.00130 0.00130 2.72062 R35 2.07233 -0.00013 0.00000 -0.00039 -0.00039 2.07194 R36 2.91027 0.00141 0.00000 0.00213 0.00214 2.91241 R37 2.71062 0.00006 0.00000 0.00228 0.00229 2.71290 R38 2.07139 0.00022 0.00000 0.00075 0.00075 2.07214 R39 2.91120 0.00155 0.00000 0.00113 0.00113 2.91233 R40 2.69026 0.00012 0.00000 -0.00013 -0.00013 2.69012 R41 2.07376 0.00029 0.00000 0.00054 0.00054 2.07430 R42 2.91007 0.00008 0.00000 -0.00124 -0.00124 2.90883 R43 2.63952 -0.00061 0.00000 -0.00256 -0.00256 2.63696 R44 2.07444 0.00004 0.00000 0.00075 0.00075 2.07519 R45 2.89870 -0.00134 0.00000 -0.00349 -0.00350 2.89520 R46 2.67684 -0.00117 0.00000 -0.00175 -0.00175 2.67508 R47 2.06979 -0.00002 0.00000 -0.00052 -0.00052 2.06927 R48 2.94838 -0.00038 0.00000 0.00007 0.00006 2.94844 R49 2.68257 0.00052 0.00000 0.00073 0.00073 2.68330 R50 2.07168 0.00009 0.00000 0.00038 0.00038 2.07207 R51 2.79527 -0.00111 0.00000 -0.00027 -0.00027 2.79500 R52 2.67447 -0.00013 0.00000 -0.00094 -0.00095 2.67352 R53 2.06594 0.00021 0.00000 0.00095 0.00095 2.06689 R54 2.76077 -0.00019 0.00000 -0.00175 -0.00175 2.75902 R55 2.68906 -0.00067 0.00000 0.00129 0.00128 2.69034 R56 2.07578 0.00013 0.00000 -0.00070 -0.00070 2.07508 R57 2.80145 0.00046 0.00000 -0.00048 -0.00048 2.80096 R58 2.60368 0.00073 0.00000 0.00048 0.00048 2.60416 R59 2.32770 -0.00021 0.00000 0.00029 0.00029 2.32799 R60 1.90759 0.00025 0.00000 0.00043 0.00043 1.90802 R61 1.90739 0.00019 0.00000 0.00024 0.00024 1.90763 R62 1.90903 0.00039 0.00000 0.00048 0.00048 1.90952 R63 1.90649 0.00014 0.00000 0.00029 0.00029 1.90678 R64 1.83320 0.00006 0.00000 -0.00029 -0.00029 1.83291 R65 1.84399 -0.00154 0.00000 -0.00044 -0.00044 1.84355 R66 1.84267 -0.00022 0.00000 -0.00089 -0.00089 1.84178 R67 1.83136 -0.00002 0.00000 0.00004 0.00004 1.83140 R68 3.01792 0.00045 0.00000 0.00097 0.00097 3.01889 R69 1.83568 0.00074 0.00000 0.00024 0.00024 1.83592 R70 3.02811 -0.00015 0.00000 -0.00120 -0.00120 3.02691 R71 1.83445 0.00071 0.00000 0.00047 0.00047 1.83492 R72 2.78674 -0.00029 0.00000 0.00042 0.00042 2.78716 R73 2.79715 -0.00004 0.00000 0.00068 0.00068 2.79784 R74 3.01773 -0.00012 0.00000 -0.00031 -0.00031 3.01743 R75 3.00029 0.00043 0.00000 -0.00234 -0.00234 2.99795 R76 3.09697 0.00020 0.00000 -0.00156 -0.00156 3.09541 R77 3.10081 0.00229 0.00000 0.00334 0.00334 3.10415 A1 2.24973 -0.00000 0.00000 0.00010 0.00010 2.24983 A2 2.01243 0.00002 0.00000 -0.00052 -0.00052 2.01191 A3 2.02102 -0.00002 0.00000 0.00042 0.00042 2.02144 A4 1.99052 -0.00004 0.00000 -0.00109 -0.00109 1.98943 A5 2.18650 0.00043 0.00000 0.00234 0.00234 2.18884 A6 2.10614 -0.00039 0.00000 -0.00126 -0.00126 2.10488 A7 1.92337 -0.00014 0.00000 0.00046 0.00043 1.92380 A8 1.91885 0.00003 0.00000 0.00001 0.00002 1.91888 A9 1.91820 0.00010 0.00000 -0.00017 -0.00016 1.91804 A10 1.92966 0.00005 0.00000 -0.00087 -0.00086 1.92881 A11 1.94132 0.00004 0.00000 0.00011 0.00012 1.94144 A12 1.83055 -0.00007 0.00000 0.00043 0.00043 1.83098 A13 2.15540 -0.00015 0.00000 -0.00108 -0.00108 2.15432 A14 2.06378 0.00008 0.00000 0.00080 0.00080 2.06458 A15 2.06383 0.00008 0.00000 0.00025 0.00025 2.06408 A16 2.13665 0.00001 0.00000 0.00247 0.00250 2.13916 A17 2.14306 0.00030 0.00000 -0.00150 -0.00154 2.14152 A18 2.00233 -0.00031 0.00000 -0.00133 -0.00136 2.00097 A19 2.16851 0.00017 0.00000 -0.00070 -0.00066 2.16785 A20 2.07571 0.00006 0.00000 0.00223 0.00221 2.07792 A21 2.03876 -0.00023 0.00000 -0.00154 -0.00156 2.03720 A22 1.87880 0.00027 0.00000 0.00329 0.00329 1.88208 A23 1.92714 0.00002 0.00000 0.00166 0.00166 1.92880 A24 1.94268 -0.00006 0.00000 -0.00153 -0.00153 1.94115 A25 1.89383 -0.00026 0.00000 -0.00269 -0.00270 1.89113 A26 1.89953 0.00007 0.00000 0.00096 0.00096 1.90049 A27 1.92055 -0.00003 0.00000 -0.00163 -0.00163 1.91892 A28 1.94185 0.00159 0.00000 0.01038 0.01036 1.95222 A29 1.93875 0.00056 0.00000 -0.00216 -0.00214 1.93662 A30 1.90708 -0.00135 0.00000 0.00267 0.00265 1.90972 A31 1.84782 -0.00177 0.00000 -0.00844 -0.00843 1.83939 A32 1.91501 0.00079 0.00000 -0.00068 -0.00072 1.91429 A33 1.91258 0.00020 0.00000 -0.00219 -0.00220 1.91038 A34 2.02863 -0.00024 0.00000 -0.00143 -0.00143 2.02720 A35 2.30771 0.00041 0.00000 0.00227 0.00227 2.30998 A36 1.94677 -0.00017 0.00000 -0.00080 -0.00080 1.94597 A37 2.12992 0.00011 0.00000 0.00052 0.00052 2.13044 A38 2.07683 0.00004 0.00000 0.00020 0.00020 2.07703 A39 2.07623 -0.00015 0.00000 -0.00076 -0.00076 2.07547 A40 2.20054 0.00052 0.00000 0.00204 0.00204 2.20258 A41 1.83125 0.00024 0.00000 0.00113 0.00112 1.83237 A42 2.25133 -0.00076 0.00000 -0.00316 -0.00316 2.24817 A43 1.97210 -0.00043 0.00000 -0.00521 -0.00522 1.96688 A44 1.93747 0.00023 0.00000 -0.00115 -0.00118 1.93629 A45 1.90992 0.00015 0.00000 0.00659 0.00659 1.91651 A46 1.85185 -0.00009 0.00000 -0.00325 -0.00326 1.84860 A47 1.89921 0.00003 0.00000 0.00172 0.00173 1.90094 A48 1.89082 0.00012 0.00000 0.00127 0.00127 1.89208 A49 1.97897 -0.00081 0.00000 -0.00859 -0.00859 1.97038 A50 1.94060 0.00113 0.00000 0.00007 0.00005 1.94066 A51 1.90701 -0.00076 0.00000 0.00536 0.00537 1.91238 A52 1.81987 -0.00049 0.00000 0.00047 0.00045 1.82032 A53 1.89636 0.00130 0.00000 0.00319 0.00320 1.89956 A54 1.91898 -0.00033 0.00000 -0.00063 -0.00063 1.91834 A55 1.78321 -0.00038 0.00000 -0.00005 -0.00006 1.78315 A56 1.90224 0.00001 0.00000 0.00484 0.00484 1.90708 A57 1.93616 0.00028 0.00000 -0.00237 -0.00237 1.93379 A58 1.96121 0.00044 0.00000 -0.00017 -0.00017 1.96104 A59 1.93229 0.00015 0.00000 -0.00153 -0.00153 1.93076 A60 1.94275 -0.00047 0.00000 -0.00061 -0.00061 1.94215 A61 1.74775 -0.00060 0.00000 0.00007 0.00005 1.74781 A62 2.00957 0.00089 0.00000 0.00231 0.00231 2.01188 A63 1.90623 0.00021 0.00000 -0.00117 -0.00116 1.90507 A64 2.04222 0.00017 0.00000 0.00201 0.00201 2.04423 A65 1.89005 0.00035 0.00000 -0.00084 -0.00084 1.88921 A66 1.86264 -0.00094 0.00000 -0.00250 -0.00250 1.86015 A67 1.77127 -0.00006 0.00000 -0.00155 -0.00156 1.76971 A68 1.90432 0.00060 0.00000 0.00330 0.00328 1.90760 A69 1.99076 0.00009 0.00000 0.00074 0.00074 1.99151 A70 1.87803 -0.00043 0.00000 -0.00631 -0.00630 1.87173 A71 1.95816 -0.00012 0.00000 0.00204 0.00204 1.96019 A72 1.95049 -0.00009 0.00000 0.00117 0.00117 1.95166 A73 1.78521 0.00036 0.00000 -0.00012 -0.00013 1.78508 A74 1.85735 -0.00054 0.00000 0.00011 0.00011 1.85746 A75 1.97441 0.00006 0.00000 0.00140 0.00140 1.97582 A76 1.93937 0.00041 0.00000 -0.00203 -0.00203 1.93734 A77 1.94837 -0.00042 0.00000 -0.00061 -0.00061 1.94776 A78 1.95103 0.00015 0.00000 0.00113 0.00113 1.95215 A79 1.96381 -0.00082 0.00000 -0.00507 -0.00506 1.95875 A80 1.86025 0.00016 0.00000 -0.00184 -0.00186 1.85839 A81 1.94499 -0.00021 0.00000 -0.00370 -0.00369 1.94130 A82 1.89473 0.00031 0.00000 0.00019 0.00017 1.89490 A83 1.90236 0.00051 0.00000 0.01086 0.01086 1.91321 A84 1.89564 0.00009 0.00000 -0.00063 -0.00064 1.89500 A85 2.00913 -0.00052 0.00000 0.00764 0.00764 2.01677 A86 1.86234 -0.00006 0.00000 -0.00064 -0.00067 1.86166 A87 1.90107 0.00055 0.00000 -0.00197 -0.00196 1.89911 A88 1.90619 0.00052 0.00000 -0.00037 -0.00037 1.90581 A89 1.86670 -0.00025 0.00000 -0.00575 -0.00575 1.86094 A90 1.91794 -0.00025 0.00000 0.00107 0.00107 1.91902 A91 2.12137 0.00005 0.00000 0.00056 0.00055 2.12192 A92 2.13596 0.00038 0.00000 -0.00295 -0.00295 2.13301 A93 2.02586 -0.00044 0.00000 0.00239 0.00239 2.02825 A94 2.01711 0.00023 0.00000 -0.00092 -0.00092 2.01618 A95 2.15761 -0.00016 0.00000 0.00047 0.00047 2.15808 A96 2.10830 -0.00007 0.00000 0.00043 0.00043 2.10873 A97 2.05134 -0.00004 0.00000 -0.00123 -0.00123 2.05011 A98 2.06830 0.00004 0.00000 -0.00011 -0.00011 2.06820 A99 2.06727 0.00010 0.00000 0.00023 0.00023 2.06750 A100 2.01956 -0.00004 0.00000 0.00026 0.00026 2.01982 A101 2.11978 0.00004 0.00000 0.00024 0.00024 2.12002 A102 2.04314 -0.00001 0.00000 0.00090 0.00090 2.04404 A103 2.06156 0.00003 0.00000 0.00038 0.00038 2.06194 A104 1.94895 -0.00035 0.00000 -0.00130 -0.00130 1.94765 A105 1.81312 -0.00007 0.00000 0.00103 0.00103 1.81414 A106 1.84237 0.00004 0.00000 -0.00019 -0.00019 1.84219 A107 2.17902 0.00151 0.00000 0.00407 0.00407 2.18310 A108 2.24107 -0.00151 0.00000 -0.00332 -0.00332 2.23775 A109 2.05732 0.00006 0.00000 -0.00082 -0.00093 2.05638 A110 2.13729 0.00068 0.00000 -0.00751 -0.00768 2.12960 A111 2.07899 -0.00076 0.00000 0.00392 0.00369 2.08268 A112 1.89180 0.00010 0.00000 0.00016 0.00016 1.89196 A113 1.88674 0.00190 0.00000 0.00437 0.00437 1.89111 A114 1.84619 -0.00081 0.00000 -0.00416 -0.00416 1.84203 A115 1.89651 0.00042 0.00000 0.00065 0.00065 1.89716 A116 1.97983 0.00028 0.00000 -0.00043 -0.00043 1.97940 A117 1.92068 -0.00026 0.00000 -0.00128 -0.00128 1.91940 A118 1.93333 0.00026 0.00000 0.00161 0.00160 1.93493 A119 1.91148 0.00032 0.00000 0.00132 0.00129 1.91278 A120 2.12470 -0.00071 0.00000 0.00348 0.00348 2.12818 A121 2.11196 0.00444 0.00000 0.00102 0.00102 2.11298 A122 2.20463 0.00786 0.00000 0.00397 0.00397 2.20859 A123 2.00349 -0.00032 0.00000 0.00020 0.00019 2.00368 A124 1.79993 -0.00084 0.00000 -0.00121 -0.00119 1.79873 A125 1.75736 -0.00103 0.00000 -0.00650 -0.00649 1.75086 A126 2.04519 0.00039 0.00000 -0.00153 -0.00154 2.04365 A127 1.99903 0.00004 0.00000 -0.00126 -0.00128 1.99775 A128 1.82408 0.00163 0.00000 0.01030 0.01029 1.83437 A129 2.04616 -0.00046 0.00000 -0.00197 -0.00197 2.04419 A130 1.75183 -0.00075 0.00000 -0.00429 -0.00430 1.74753 A131 1.75786 -0.00310 0.00000 0.00052 0.00052 1.75838 A132 2.06413 0.00000 0.00000 0.00105 0.00104 2.06518 A133 1.96670 0.00226 0.00000 0.00178 0.00177 1.96848 A134 1.83791 0.00150 0.00000 0.00276 0.00276 1.84066 D1 0.00355 -0.00002 0.00000 0.00228 0.00228 0.00583 D2 -3.14060 0.00003 0.00000 0.00225 0.00225 -3.13835 D3 0.00767 -0.00000 0.00000 -0.00109 -0.00109 0.00659 D4 -3.13136 -0.00006 0.00000 -0.00105 -0.00105 -3.13241 D5 0.01717 0.00016 0.00000 0.00302 0.00302 0.02019 D6 -3.13084 0.00012 0.00000 0.00174 0.00173 -3.12910 D7 -0.03431 -0.00002 0.00000 -0.00019 -0.00019 -0.03450 D8 -2.97377 0.00000 0.00000 -0.00237 -0.00238 -2.97615 D9 3.11338 0.00002 0.00000 0.00101 0.00101 3.11439 D10 0.17392 0.00004 0.00000 -0.00117 -0.00118 0.17274 D11 0.08095 -0.00006 0.00000 -0.00580 -0.00581 0.07514 D12 -3.04072 -0.00005 0.00000 -0.00378 -0.00377 -3.04449 D13 2.21224 -0.00007 0.00000 -0.00657 -0.00659 2.20565 D14 -0.90943 -0.00006 0.00000 -0.00455 -0.00455 -0.91397 D15 -2.06454 -0.00008 0.00000 -0.00614 -0.00614 -2.07068 D16 1.09698 -0.00006 0.00000 -0.00411 -0.00410 1.09288 D17 -0.07903 0.00004 0.00000 0.00827 0.00826 -0.07076 D18 3.06095 0.00001 0.00000 0.00678 0.00679 3.06774 D19 -2.20392 0.00006 0.00000 0.00852 0.00851 -2.19540 D20 0.93606 0.00003 0.00000 0.00703 0.00704 0.94310 D21 2.05286 0.00009 0.00000 0.00845 0.00844 2.06130 D22 -1.09035 0.00006 0.00000 0.00696 0.00697 -1.08338 D23 -0.02650 -0.00003 0.00000 -0.00371 -0.00369 -0.03019 D24 -3.11378 0.00006 0.00000 0.00492 0.00496 -3.10882 D25 3.09516 -0.00005 0.00000 -0.00572 -0.00573 3.08944 D26 0.00788 0.00004 0.00000 0.00291 0.00293 0.01081 D27 -0.03902 0.00012 0.00000 0.01121 0.01121 -0.02780 D28 2.95275 -0.00014 0.00000 -0.02267 -0.02257 2.93018 D29 3.05232 0.00005 0.00000 0.00321 0.00318 3.05550 D30 -0.23911 -0.00021 0.00000 -0.03068 -0.03059 -0.26970 D31 0.02430 0.00005 0.00000 -0.00157 -0.00155 0.02276 D32 -3.11577 0.00008 0.00000 -0.00016 -0.00015 -3.11592 D33 -3.13998 0.00001 0.00000 -0.00226 -0.00222 3.14098 D34 0.00313 0.00004 0.00000 -0.00086 -0.00083 0.00230 D35 0.03990 -0.00012 0.00000 -0.00862 -0.00862 0.03127 D36 -2.95702 0.00000 0.00000 0.02510 0.02521 -2.93181 D37 -3.07945 -0.00009 0.00000 -0.00798 -0.00800 -3.08745 D38 0.20682 0.00004 0.00000 0.02574 0.02583 0.23266 D39 -3.05572 0.00019 0.00000 -0.00908 -0.00908 -3.06480 D40 1.14947 0.00043 0.00000 -0.00061 -0.00062 1.14886 D41 -0.93664 0.00004 0.00000 -0.00569 -0.00570 -0.94233 D42 -0.99125 0.00004 0.00000 -0.00945 -0.00944 -1.00069 D43 -3.06924 0.00028 0.00000 -0.00098 -0.00098 -3.07022 D44 1.12784 -0.00011 0.00000 -0.00606 -0.00606 1.12178 D45 1.14719 -0.00003 0.00000 -0.01141 -0.01141 1.13578 D46 -0.93081 0.00022 0.00000 -0.00294 -0.00295 -0.93375 D47 -3.01692 -0.00017 0.00000 -0.00802 -0.00803 -3.02494 D48 -2.89858 0.00008 0.00000 0.03241 0.03240 -2.86617 D49 1.29881 0.00006 0.00000 0.03007 0.03007 1.32887 D50 -0.79096 0.00021 0.00000 0.03305 0.03305 -0.75791 D51 -2.82779 -0.00191 0.00000 -0.02846 -0.02847 -2.85626 D52 1.41146 -0.00153 0.00000 -0.02346 -0.02347 1.38799 D53 -0.70982 -0.00133 0.00000 -0.02630 -0.02632 -0.73614 D54 1.40151 -0.00108 0.00000 -0.02317 -0.02317 1.37834 D55 -0.64242 -0.00070 0.00000 -0.01817 -0.01817 -0.66059 D56 -2.76370 -0.00050 0.00000 -0.02101 -0.02102 -2.78472 D57 -0.71062 -0.00080 0.00000 -0.02082 -0.02081 -0.73143 D58 -2.75455 -0.00041 0.00000 -0.01582 -0.01581 -2.77036 D59 1.40735 -0.00022 0.00000 -0.01866 -0.01866 1.38870 D60 1.93957 -0.00210 0.00000 -0.08022 -0.08021 1.85937 D61 -2.23542 -0.00163 0.00000 -0.08224 -0.08227 -2.31768 D62 -0.17295 -0.00198 0.00000 -0.08989 -0.08989 -0.26284 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0.00000 0.00628 0.00627 -0.84027 D100 -0.71551 -0.00035 0.00000 0.00319 0.00319 -0.71232 D101 -2.92178 -0.00063 0.00000 -0.00067 -0.00066 -2.92244 D102 1.26680 -0.00017 0.00000 0.00187 0.00188 1.26868 D103 1.33040 -0.00039 0.00000 0.00417 0.00417 1.33457 D104 -0.87587 -0.00067 0.00000 0.00031 0.00031 -0.87556 D105 -2.97048 -0.00021 0.00000 0.00285 0.00285 -2.96762 D106 2.67564 0.00007 0.00000 -0.02108 -0.02108 2.65456 D107 0.53694 0.00073 0.00000 -0.01106 -0.01106 0.52589 D108 -1.49327 -0.00037 0.00000 -0.01471 -0.01471 -1.50798 D109 0.60762 0.00015 0.00000 0.00656 0.00657 0.61419 D110 -1.37142 0.00044 0.00000 0.01314 0.01314 -1.35828 D111 2.71696 0.00001 0.00000 0.00839 0.00840 2.72536 D112 2.64376 0.00014 0.00000 0.01213 0.01213 2.65589 D113 0.66472 0.00043 0.00000 0.01870 0.01870 0.68342 D114 -1.53008 0.00000 0.00000 0.01396 0.01395 -1.51613 D115 -1.45507 -0.00003 0.00000 0.01002 0.01002 -1.44505 D116 2.84906 0.00026 0.00000 0.01660 0.01660 2.86567 D117 0.65427 -0.00017 0.00000 0.01185 0.01185 0.66612 D118 -2.80138 0.00005 0.00000 0.03062 0.03061 -2.77077 D119 1.51827 0.00027 0.00000 0.02792 0.02792 1.54619 D120 -0.66034 0.00010 0.00000 0.03054 0.03054 -0.62979 D121 0.61759 0.00026 0.00000 0.00520 0.00520 0.62279 D122 -1.41838 -0.00014 0.00000 0.00747 0.00747 -1.41090 D123 2.71576 0.00001 0.00000 0.00510 0.00509 2.72085 D124 2.80168 0.00102 0.00000 0.00933 0.00933 2.81100 D125 0.76571 0.00062 0.00000 0.01160 0.01160 0.77731 D126 -1.38333 0.00077 0.00000 0.00922 0.00922 -1.37411 D127 -1.37711 0.00018 0.00000 0.00675 0.00675 -1.37035 D128 2.87012 -0.00022 0.00000 0.00903 0.00903 2.87914 D129 0.72107 -0.00007 0.00000 0.00665 0.00665 0.72772 D130 0.87211 -0.00077 0.00000 -0.03748 -0.03748 0.83463 D131 -1.17385 -0.00080 0.00000 -0.04104 -0.04104 -1.21489 D132 2.99054 -0.00063 0.00000 -0.03932 -0.03932 2.95122 D133 1.52675 -0.00001 0.00000 -0.01245 -0.01245 1.51430 D134 -0.54811 -0.00001 0.00000 -0.00863 -0.00862 -0.55674 D135 -2.61356 -0.00010 0.00000 -0.00472 -0.00472 -2.61827 D136 -2.75775 0.00048 0.00000 -0.01179 -0.01179 -2.76954 D137 1.45057 0.00047 0.00000 -0.00797 -0.00797 1.44260 D138 -0.61487 0.00038 0.00000 -0.00407 -0.00406 -0.61893 D139 -0.60531 -0.00002 0.00000 -0.01339 -0.01339 -0.61870 D140 -2.68018 -0.00003 0.00000 -0.00957 -0.00956 -2.68974 D141 1.53757 -0.00012 0.00000 -0.00566 -0.00566 1.53191 D142 -0.55917 -0.00025 0.00000 -0.02210 -0.02212 -0.58128 D143 -2.46736 -0.00025 0.00000 -0.01880 -0.01879 -2.48615 D144 1.65871 0.00026 0.00000 -0.01777 -0.01777 1.64094 D145 1.78689 0.00026 0.00000 -0.00764 -0.00764 1.77925 D146 -0.33097 -0.00004 0.00000 -0.01156 -0.01156 -0.34253 D147 -2.40057 0.00000 0.00000 -0.01143 -0.01143 -2.41200 D148 -2.52029 -0.00000 0.00000 -0.00840 -0.00840 -2.52869 D149 1.64503 -0.00030 0.00000 -0.01232 -0.01232 1.63271 D150 -0.42457 -0.00026 0.00000 -0.01219 -0.01218 -0.43676 D151 -0.32932 0.00019 0.00000 -0.00892 -0.00892 -0.33824 D152 -2.44718 -0.00011 0.00000 -0.01285 -0.01285 -2.46003 D153 1.76640 -0.00007 0.00000 -0.01271 -0.01271 1.75369 D154 -3.00945 0.00022 0.00000 0.00880 0.00879 -3.00066 D155 1.34366 -0.00011 0.00000 0.00981 0.00982 1.35348 D156 -0.84583 0.00001 0.00000 0.01132 0.01132 -0.83451 D157 -2.47973 0.00004 0.00000 -0.09662 -0.09662 -2.57635 D158 0.91124 -0.00023 0.00000 -0.09999 -0.09999 0.81125 D159 -0.42514 -0.00005 0.00000 -0.10180 -0.10181 -0.52695 D160 2.96582 -0.00033 0.00000 -0.10517 -0.10518 2.86064 D161 1.63682 0.00051 0.00000 -0.09631 -0.09629 1.54052 D162 -1.25540 0.00024 0.00000 -0.09968 -0.09966 -1.35506 D163 0.26152 0.00001 0.00000 0.00864 0.00865 0.27017 D164 -1.85790 0.00073 0.00000 0.01563 0.01564 -1.84227 D165 2.35907 -0.00010 0.00000 0.00289 0.00290 2.36197 D166 -1.51335 0.00067 0.00000 0.07364 0.07362 -1.43972 D167 1.47663 0.00048 0.00000 0.03894 0.03895 1.51558 D168 0.58053 0.00064 0.00000 0.07767 0.07764 0.65818 D169 -2.71268 0.00045 0.00000 0.04297 0.04297 -2.66970 D170 2.65531 0.00048 0.00000 0.07548 0.07548 2.73079 D171 -0.63790 0.00029 0.00000 0.04079 0.04081 -0.59709 D172 -0.12587 -0.00063 0.00000 0.01380 0.01380 -0.11207 D173 -2.30790 -0.00028 0.00000 0.00510 0.00511 -2.30279 D174 1.93268 -0.00014 0.00000 0.01166 0.01166 1.94434 D175 0.01705 -0.00008 0.00000 -0.00402 -0.00403 0.01302 D176 -3.10502 0.00000 0.00000 -0.00241 -0.00242 -3.10744 D177 -3.12608 -0.00012 0.00000 -0.00544 -0.00543 -3.13151 D178 0.03505 -0.00003 0.00000 -0.00383 -0.00382 0.03122 D179 2.97725 0.00006 0.00000 0.00194 0.00194 2.97919 D180 0.31669 0.00010 0.00000 -0.00142 -0.00142 0.31526 D181 -0.18328 -0.00003 0.00000 0.00039 0.00039 -0.18289 D182 -2.84384 0.00001 0.00000 -0.00298 -0.00298 -2.84682 D183 2.91578 0.00021 0.00000 -0.02113 -0.02114 2.89464 D184 0.67062 0.00058 0.00000 -0.01836 -0.01836 0.65226 D185 -1.21104 -0.00061 0.00000 -0.02699 -0.02699 -1.23802 D186 -0.22759 -0.00038 0.00000 -0.02412 -0.02412 -0.25170 D187 -2.48728 0.00053 0.00000 -0.02069 -0.02069 -2.50797 D188 1.91230 -0.00006 0.00000 -0.02261 -0.02261 1.88969 D189 2.64784 -0.00039 0.00000 -0.05416 -0.05416 2.59368 D190 0.42880 0.00046 0.00000 -0.05239 -0.05239 0.37641 D191 -1.80453 -0.00127 0.00000 -0.05837 -0.05838 -1.86290 D192 2.86635 -0.00215 0.00000 0.01893 0.01893 2.88528 D193 0.61828 -0.00092 0.00000 0.02441 0.02441 0.64270 D194 -1.59738 -0.00531 0.00000 0.01878 0.01878 -1.57860 D195 -3.09703 -0.00069 0.00000 -0.08099 -0.08101 3.10515 D196 -0.93757 -0.00176 0.00000 -0.08580 -0.08580 -1.02337 D197 1.32362 0.00009 0.00000 -0.08040 -0.08039 1.24324 D198 -2.75570 -0.00024 0.00000 0.06653 0.06653 -2.68917 D199 -0.56131 -0.00160 0.00000 0.06543 0.06543 -0.49588 D200 1.71250 0.00118 0.00000 0.07022 0.07022 1.78272 Item Value Threshold Converged? Maximum Force 0.007862 0.002500 NO RMS Force 0.000775 0.001667 YES Maximum Displacement 0.500583 0.010000 NO RMS Displacement 0.099652 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H29N7O14P2)] Deg. of freedom 213 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.787462 3.109602 -1.398122 2 6 0 -4.679974 1.724291 1.324450 3 6 0 8.566436 1.293989 -1.774175 4 6 0 7.453375 0.400267 -2.269537 5 6 0 6.406143 0.040996 -1.517527 6 6 0 7.269769 1.197968 0.371427 7 6 0 -2.725088 -1.539657 -0.097344 8 6 0 2.527789 -1.767007 -1.141921 9 6 0 -5.730924 3.247857 0.287511 10 6 0 -6.268795 4.426771 -0.270711 11 6 0 -6.333640 2.048110 -0.106737 12 6 0 -4.207747 -1.813159 0.004877 13 6 0 3.027991 -0.756108 -0.135332 14 6 0 -4.977762 -1.387805 -1.256188 15 6 0 2.970766 0.691716 -0.660462 16 6 0 -6.351504 -0.992706 -0.680135 17 6 0 3.941767 1.374155 0.319762 18 6 0 -5.950726 -0.381553 0.666385 19 6 0 5.014410 0.264850 0.550520 20 6 0 8.365692 1.616677 -0.302650 21 6 0 9.353636 2.400344 0.476303 22 7 0 -5.746994 5.652485 -0.007113 23 7 0 10.458021 2.830084 -0.227058 24 7 0 -7.314388 4.332150 -1.111597 25 7 0 -7.366388 1.921048 -0.953999 26 7 0 -4.701278 3.027140 1.182584 27 7 0 -5.623711 1.056430 0.553009 28 7 0 6.266153 0.437306 -0.180940 29 8 0 -5.062715 -2.492721 -2.149744 30 8 0 1.690360 1.235580 -0.769843 31 8 0 -7.097360 -2.163765 -0.404047 32 8 0 3.204175 1.623712 1.507161 33 8 0 -0.655292 -1.739575 3.120100 34 8 0 0.970372 -5.075487 0.014563 35 8 0 9.234779 2.647454 1.677319 36 8 0 -0.083432 -0.391369 0.984792 37 8 0 -0.271942 -3.188478 -1.333000 38 8 0 -4.793422 -1.074508 1.093033 39 8 0 4.414967 -0.968569 0.168190 40 8 0 -2.089272 -2.074731 1.098736 41 8 0 2.229518 -3.049418 -0.519875 42 8 0 0.315430 -2.971436 1.193257 43 15 0 -0.607600 -1.659612 1.525290 44 15 0 0.731742 -3.522563 -0.297123 45 1 0 -8.631027 3.087128 -2.084938 46 1 0 -4.004917 1.175492 1.964124 47 1 0 9.541784 0.803405 -1.932812 48 1 0 8.608957 2.216695 -2.384980 49 1 0 7.516182 0.013232 -3.281934 50 1 0 5.631285 -0.623021 -1.874387 51 1 0 7.168319 1.451318 1.422122 52 1 0 -2.301355 -2.046171 -0.968257 53 1 0 -2.523637 -0.466237 -0.155390 54 1 0 3.290784 -1.980080 -1.893877 55 1 0 1.630916 -1.378236 -1.632870 56 1 0 -4.377111 -2.881985 0.181158 57 1 0 2.430378 -0.824057 0.781517 58 1 0 -4.496343 -0.524958 -1.734328 59 1 0 3.413656 0.728509 -1.664657 60 1 0 -6.913116 -0.290250 -1.304790 61 1 0 4.389127 2.290648 -0.082979 62 1 0 -6.736305 -0.521655 1.414401 63 1 0 5.274601 0.240289 1.617053 64 1 0 -6.290805 6.458441 -0.279426 65 1 0 -5.101647 5.745667 0.763525 66 1 0 11.058620 3.483619 0.255879 67 1 0 10.460596 2.861915 -1.235579 68 1 0 -5.231900 -2.152493 -3.042154 69 1 0 1.209600 1.058842 0.060433 70 1 0 -6.834784 -2.807652 -1.086955 71 1 0 3.744884 2.166704 2.100469 72 1 0 -1.195036 -2.475252 3.453742 73 1 0 0.252031 -5.604834 -0.368333 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1048392 0.0258357 0.0223429 726 basis functions, 1396 primitive gaussians, 726 cartesian basis functions 173 alpha electrons 173 beta electrons nuclear repulsion energy 6018.2534211707 Hartrees. NAtoms= 73 NActive= 73 NUniq= 73 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 1.94D+04 ExpMxC= 2.91D+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) = -2936.90163707 A.U. after 13 cycles Convg = 0.2317D-08 -V/T = 2.0078 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.006420245 RMS 0.000729893 Step number 41 out of a maximum of 421 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 4.62D-01 RLast= 4.23D-01 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00050 0.00263 0.00301 0.00347 0.00401 Eigenvalues --- 0.00509 0.00557 0.00665 0.00889 0.01024 Eigenvalues --- 0.01092 0.01197 0.01358 0.01430 0.01753 Eigenvalues --- 0.01826 0.01910 0.01992 0.02094 0.02151 Eigenvalues --- 0.02186 0.02236 0.02255 0.02320 0.02341 Eigenvalues --- 0.02375 0.02392 0.02419 0.02535 0.02592 Eigenvalues --- 0.02628 0.02723 0.02827 0.02880 0.03106 Eigenvalues --- 0.03151 0.03210 0.03486 0.03524 0.03683 Eigenvalues --- 0.03794 0.03859 0.04391 0.04456 0.04501 Eigenvalues --- 0.04535 0.04831 0.04966 0.05058 0.05069 Eigenvalues --- 0.05194 0.05308 0.05333 0.05470 0.05561 Eigenvalues --- 0.05606 0.05683 0.05728 0.05795 0.05840 Eigenvalues --- 0.05877 0.05965 0.06071 0.06283 0.06331 Eigenvalues --- 0.06439 0.06934 0.07125 0.07239 0.07321 Eigenvalues --- 0.07838 0.08408 0.08425 0.08658 0.09910 Eigenvalues --- 0.09973 0.10184 0.11126 0.11751 0.12025 Eigenvalues --- 0.12935 0.13447 0.13870 0.14126 0.14593 Eigenvalues --- 0.14832 0.15227 0.15517 0.15810 0.15919 Eigenvalues --- 0.15939 0.15964 0.15992 0.15998 0.16000 Eigenvalues --- 0.16004 0.16010 0.16013 0.16023 0.16084 Eigenvalues --- 0.16098 0.16191 0.16270 0.16517 0.16747 Eigenvalues --- 0.16988 0.17147 0.17731 0.18504 0.18729 Eigenvalues --- 0.19888 0.20343 0.20504 0.21516 0.21886 Eigenvalues --- 0.21992 0.22139 0.22421 0.23052 0.23371 Eigenvalues --- 0.23388 0.23624 0.23863 0.24293 0.24813 Eigenvalues --- 0.24911 0.24974 0.25000 0.25038 0.25087 Eigenvalues --- 0.25292 0.25520 0.25900 0.27238 0.27439 Eigenvalues --- 0.27827 0.27997 0.28367 0.28649 0.28770 Eigenvalues --- 0.29524 0.32253 0.33246 0.33863 0.34047 Eigenvalues --- 0.34150 0.34191 0.34219 0.34240 0.34261 Eigenvalues --- 0.34311 0.34338 0.34346 0.34502 0.34524 Eigenvalues --- 0.34676 0.34797 0.34987 0.37202 0.37676 Eigenvalues --- 0.38127 0.39211 0.39589 0.40175 0.40365 Eigenvalues --- 0.40751 0.41211 0.41668 0.41829 0.42725 Eigenvalues --- 0.43287 0.44091 0.44516 0.48397 0.48414 Eigenvalues --- 0.49446 0.49806 0.50246 0.50547 0.50930 Eigenvalues --- 0.51097 0.51245 0.51397 0.51436 0.52011 Eigenvalues --- 0.52996 0.53114 0.53490 0.53944 0.54977 Eigenvalues --- 0.55573 0.55998 0.56674 0.57376 0.57933 Eigenvalues --- 0.61036 0.61158 0.61173 0.63203 0.65206 Eigenvalues --- 0.67202 0.71836 0.75051 0.76835 0.78761 Eigenvalues --- 0.88867 0.94068 0.95256 0.95742 0.99144 Eigenvalues --- 0.99314 1.00344 1.016271000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.50580 0.34912 0.43723 -0.29215 Cosine: 0.915 > 0.710 Length: 0.915 GDIIS step was calculated using 4 of the last 41 vectors. Iteration 1 RMS(Cart)= 0.10731486 RMS(Int)= 0.00134780 Iteration 2 RMS(Cart)= 0.00310009 RMS(Int)= 0.00003562 Iteration 3 RMS(Cart)= 0.00000374 RMS(Int)= 0.00003560 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003560 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.53570 -0.00048 0.00008 -0.00043 -0.00036 2.53534 R2 2.52631 0.00012 -0.00023 -0.00016 -0.00039 2.52592 R3 2.05609 0.00009 -0.00021 0.00032 0.00011 2.05620 R4 2.47691 -0.00089 0.00002 -0.00119 -0.00117 2.47573 R5 2.62651 -0.00108 -0.00062 0.00239 0.00177 2.62828 R6 2.04061 0.00032 0.00007 0.00018 0.00025 2.04086 R7 2.85532 0.00064 0.00042 -0.00087 -0.00048 2.85484 R8 2.87202 0.00031 -0.00074 0.00147 0.00071 2.87273 R9 2.08482 0.00013 0.00006 -0.00004 0.00002 2.08485 R10 2.09263 -0.00008 -0.00004 0.00003 -0.00001 2.09263 R11 2.52919 0.00067 0.00017 -0.00046 -0.00029 2.52890 R12 2.05163 0.00030 -0.00014 0.00007 -0.00007 2.05156 R13 2.64772 0.00044 0.00004 0.00035 0.00042 2.64815 R14 2.04289 0.00034 0.00003 0.00006 0.00009 2.04298 R15 2.55689 -0.00088 0.00029 -0.00080 -0.00051 2.55639 R16 2.59861 -0.00016 -0.00011 0.00090 0.00082 2.59943 R17 2.05141 0.00020 -0.00011 -0.00022 -0.00033 2.05108 R18 2.85563 0.00039 0.00095 -0.00149 -0.00054 2.85510 R19 2.75224 -0.00085 0.00010 -0.00183 -0.00173 2.75051 R20 2.06542 0.00008 0.00046 -0.00075 -0.00029 2.06513 R21 2.06679 -0.00020 -0.00008 0.00001 -0.00007 2.06672 R22 2.85676 -0.00045 -0.00019 0.00153 0.00134 2.85810 R23 2.75180 -0.00073 -0.00076 0.00092 0.00016 2.75195 R24 2.06404 0.00015 -0.00004 -0.00026 -0.00030 2.06374 R25 2.06712 -0.00012 0.00006 0.00017 0.00023 2.06735 R26 2.66629 -0.00012 -0.00019 0.00072 0.00053 2.66682 R27 2.64433 0.00027 -0.00002 0.00006 0.00005 2.64438 R28 2.61168 -0.00030 0.00016 -0.00033 -0.00017 2.61152 R29 2.56623 -0.00034 0.00032 -0.00180 -0.00148 2.56475 R30 2.54188 -0.00021 -0.00011 0.00004 -0.00007 2.54181 R31 2.53573 0.00080 -0.00027 -0.00008 -0.00035 2.53538 R32 2.62032 0.00210 0.00026 0.00161 0.00187 2.62219 R33 2.90559 -0.00013 0.00009 -0.00001 0.00007 2.90567 R34 2.72062 -0.00076 -0.00022 -0.00144 -0.00166 2.71896 R35 2.07194 -0.00015 0.00014 0.00003 0.00017 2.07211 R36 2.91241 -0.00094 -0.00067 0.00091 0.00023 2.91263 R37 2.71290 -0.00055 -0.00065 -0.00026 -0.00092 2.71199 R38 2.07214 -0.00023 -0.00029 0.00066 0.00036 2.07250 R39 2.91233 0.00075 -0.00047 0.00058 0.00010 2.91243 R40 2.69012 0.00000 0.00022 0.00002 0.00024 2.69036 R41 2.07430 0.00013 -0.00040 0.00064 0.00023 2.07454 R42 2.90883 -0.00027 0.00090 -0.00104 -0.00013 2.90870 R43 2.63696 0.00131 0.00138 -0.00394 -0.00256 2.63439 R44 2.07519 -0.00020 -0.00038 0.00093 0.00055 2.07573 R45 2.89520 0.00028 0.00176 -0.00085 0.00091 2.89611 R46 2.67508 0.00066 0.00053 0.00063 0.00116 2.67625 R47 2.06927 -0.00067 0.00047 -0.00059 -0.00013 2.06914 R48 2.94844 -0.00028 -0.00035 0.00345 0.00311 2.95155 R49 2.68330 -0.00008 -0.00030 -0.00033 -0.00063 2.68267 R50 2.07207 0.00003 -0.00030 0.00092 0.00062 2.07269 R51 2.79500 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-0.00726 0.00020 -0.00015 -0.00105 -0.00120 -0.00846 D80 -3.13554 -0.00015 0.00132 -0.00217 -0.00085 -3.13639 D81 0.03221 -0.00007 0.00261 -0.00504 -0.00243 0.02979 D82 2.96544 -0.00043 -0.00243 0.00150 -0.00091 2.96453 D83 -3.12050 0.00021 0.00137 -0.00411 -0.00273 -3.12323 D84 -0.18727 -0.00015 -0.00367 0.00243 -0.00122 -0.18849 D85 -2.59864 -0.00015 -0.00009 -0.00021 -0.00030 -2.59893 D86 1.60440 -0.00028 0.00164 -0.00650 -0.00486 1.59954 D87 -0.54156 -0.00006 0.00060 -0.00066 -0.00006 -0.54162 D88 -0.47852 0.00003 0.00282 -0.00729 -0.00447 -0.48300 D89 -2.55867 -0.00011 0.00455 -0.01358 -0.00904 -2.56771 D90 1.57855 0.00012 0.00351 -0.00774 -0.00423 1.57432 D91 1.55328 0.00004 0.00162 -0.00287 -0.00124 1.55204 D92 -0.52687 -0.00009 0.00335 -0.00916 -0.00581 -0.53268 D93 -2.67283 0.00014 0.00231 -0.00332 -0.00100 -2.67383 D94 2.27688 0.00014 0.00376 -0.00564 -0.00187 2.27500 D95 0.13719 -0.00029 -0.00046 0.00444 0.00398 0.14117 D96 -1.90060 -0.00003 0.00043 0.00111 0.00154 -1.89905 D97 -2.82127 -0.00071 0.00175 -0.00838 -0.00662 -2.82789 D98 1.25179 -0.00046 0.00182 -0.01295 -0.01112 1.24067 D99 -0.84027 -0.00045 0.00187 -0.01059 -0.00872 -0.84900 D100 -0.71232 -0.00015 0.00434 -0.01306 -0.00870 -0.72102 D101 -2.92244 0.00010 0.00442 -0.01762 -0.01320 -2.93564 D102 1.26868 0.00012 0.00447 -0.01526 -0.01080 1.25787 D103 1.33457 -0.00004 0.00401 -0.01153 -0.00753 1.32704 D104 -0.87556 0.00021 0.00408 -0.01609 -0.01203 -0.88758 D105 -2.96762 0.00022 0.00413 -0.01373 -0.00963 -2.97725 D106 2.65456 0.00073 0.00132 0.01359 0.01489 2.66945 D107 0.52589 0.00014 -0.00294 0.02067 0.01770 0.54358 D108 -1.50798 0.00038 -0.00120 0.01865 0.01745 -1.49054 D109 0.61419 0.00024 -0.00461 0.00848 0.00386 0.61805 D110 -1.35828 0.00020 -0.00750 0.01394 0.00644 -1.35184 D111 2.72536 0.00020 -0.00597 0.01090 0.00493 2.73028 D112 2.65589 -0.00003 -0.00614 0.01133 0.00518 2.66107 D113 0.68342 -0.00006 -0.00903 0.01680 0.00776 0.69118 D114 -1.51613 -0.00006 -0.00750 0.01375 0.00625 -1.50988 D115 -1.44505 -0.00012 -0.00584 0.01192 0.00608 -1.43897 D116 2.86567 -0.00016 -0.00872 0.01738 0.00866 2.87432 D117 0.66612 -0.00015 -0.00720 0.01434 0.00714 0.67326 D118 -2.77077 -0.00007 -0.00702 -0.01722 -0.02425 -2.79501 D119 1.54619 -0.00004 -0.00640 -0.01982 -0.02622 1.51997 D120 -0.62979 -0.00001 -0.00616 -0.02291 -0.02905 -0.65884 D121 0.62279 0.00011 -0.00407 0.00120 -0.00291 0.61987 D122 -1.41090 0.00021 -0.00502 0.00360 -0.00144 -1.41235 D123 2.72085 0.00040 -0.00392 0.00116 -0.00279 2.71806 D124 2.81100 -0.00059 -0.00529 0.00742 0.00211 2.81311 D125 0.77731 -0.00048 -0.00624 0.00982 0.00358 0.78089 D126 -1.37411 -0.00030 -0.00513 0.00737 0.00223 -1.37188 D127 -1.37035 -0.00018 -0.00519 0.00664 0.00144 -1.36891 D128 2.87914 -0.00008 -0.00614 0.00904 0.00291 2.88205 D129 0.72772 0.00011 -0.00504 0.00659 0.00156 0.72928 D130 0.83463 -0.00008 0.00823 -0.06674 -0.05854 0.77609 D131 -1.21489 0.00028 0.00807 -0.07030 -0.06219 -1.27708 D132 2.95122 -0.00009 0.00845 -0.07048 -0.06203 2.88919 D133 1.51430 -0.00026 0.00503 0.00107 0.00610 1.52041 D134 -0.55674 -0.00025 0.00404 -0.00453 -0.00049 -0.55723 D135 -2.61827 -0.00002 0.00227 0.00216 0.00443 -2.61385 D136 -2.76954 -0.00014 0.00525 0.00219 0.00744 -2.76210 D137 1.44260 -0.00013 0.00426 -0.00341 0.00085 1.44345 D138 -0.61893 0.00010 0.00249 0.00328 0.00577 -0.61317 D139 -0.61870 -0.00011 0.00647 -0.00034 0.00614 -0.61257 D140 -2.68974 -0.00010 0.00548 -0.00594 -0.00046 -2.69020 D141 1.53191 0.00013 0.00371 0.00075 0.00446 1.53637 D142 -0.58128 -0.00019 0.00817 0.00560 0.01377 -0.56751 D143 -2.48615 -0.00008 0.00661 0.00757 0.01418 -2.47197 D144 1.64094 -0.00021 0.00603 0.00884 0.01487 1.65581 D145 1.77925 0.00046 -0.00053 0.02061 0.02011 1.79937 D146 -0.34253 0.00004 0.00234 0.01103 0.01338 -0.32915 D147 -2.41200 0.00029 0.00117 0.01483 0.01603 -2.39598 D148 -2.52869 0.00007 0.00023 0.02099 0.02123 -2.50746 D149 1.63271 -0.00035 0.00310 0.01141 0.01449 1.64720 D150 -0.43676 -0.00010 0.00193 0.01522 0.01714 -0.41962 D151 -0.33824 0.00020 -0.00028 0.01974 0.01948 -0.31876 D152 -2.46003 -0.00022 0.00259 0.01016 0.01275 -2.44727 D153 1.75369 0.00003 0.00142 0.01396 0.01540 1.76909 D154 -3.00066 -0.00007 0.00251 -0.02545 -0.02298 -3.02364 D155 1.35348 0.00013 0.00152 -0.02554 -0.02399 1.32950 D156 -0.83451 -0.00013 0.00156 -0.02329 -0.02173 -0.85624 D157 -2.57635 0.00092 0.01920 0.01763 0.03682 -2.53953 D158 0.81125 0.00078 0.02479 0.00936 0.03413 0.84538 D159 -0.52695 0.00123 0.02095 0.01921 0.04017 -0.48678 D160 2.86064 0.00109 0.02654 0.01093 0.03749 2.89813 D161 1.54052 0.00006 0.01912 0.02107 0.04018 1.58071 D162 -1.35506 -0.00009 0.02470 0.01279 0.03750 -1.31757 D163 0.27017 0.00047 -0.00238 0.00021 -0.00218 0.26799 D164 -1.84227 -0.00168 -0.00334 -0.00816 -0.01150 -1.85376 D165 2.36197 0.00024 0.00050 -0.01065 -0.01015 2.35181 D166 -1.43972 0.00053 -0.03043 0.12421 0.09379 -1.34594 D167 1.51558 0.00044 -0.02049 0.08017 0.05972 1.57530 D168 0.65818 0.00038 -0.03237 0.13204 0.09962 0.75780 D169 -2.66970 0.00029 -0.02243 0.08801 0.06556 -2.60415 D170 2.73079 0.00046 -0.03141 0.12915 0.09774 2.82853 D171 -0.59709 0.00037 -0.02147 0.08512 0.06367 -0.53342 D172 -0.11207 -0.00003 0.00056 -0.02007 -0.01947 -0.13154 D173 -2.30279 0.00040 0.00441 -0.03593 -0.03149 -2.33428 D174 1.94434 0.00013 0.00217 -0.02794 -0.02576 1.91858 D175 0.01302 -0.00002 0.00211 0.00012 0.00222 0.01524 D176 -3.10744 -0.00002 0.00106 0.00159 0.00264 -3.10480 D177 -3.13151 -0.00005 0.00289 -0.00232 0.00059 -3.13092 D178 0.03122 -0.00005 0.00184 -0.00085 0.00101 0.03223 D179 2.97919 0.00001 0.00159 -0.00125 0.00033 2.97952 D180 0.31526 0.00008 -0.00496 0.00698 0.00203 0.31730 D181 -0.18289 0.00000 0.00261 -0.00267 -0.00007 -0.18296 D182 -2.84682 0.00007 -0.00394 0.00556 0.00163 -2.84519 D183 2.89464 0.00039 0.00514 -0.00773 -0.00258 2.89206 D184 0.65226 -0.00037 0.00470 -0.00807 -0.00337 0.64889 D185 -1.23802 0.00016 0.00732 -0.00706 0.00025 -1.23777 D186 -0.25170 -0.00003 0.00424 -0.02183 -0.01760 -0.26930 D187 -2.50797 -0.00161 0.00335 -0.02223 -0.01888 -2.52685 D188 1.88969 0.00180 0.00277 -0.02066 -0.01789 1.87180 D189 2.59368 -0.00016 0.01277 -0.02969 -0.01692 2.57676 D190 0.37641 -0.00025 0.01182 -0.02716 -0.01535 0.36106 D191 -1.86290 0.00070 0.01420 -0.02717 -0.01297 -1.87587 D192 2.88528 0.00111 -0.00143 0.03256 0.03113 2.91641 D193 0.64270 -0.00021 -0.00383 0.03682 0.03299 0.67568 D194 -1.57860 0.00265 -0.00034 0.03357 0.03323 -1.54537 D195 3.10515 0.00033 0.02871 -0.03782 -0.00912 3.09603 D196 -1.02337 0.00032 0.03060 -0.04017 -0.00957 -1.03294 D197 1.24324 0.00023 0.02767 -0.03992 -0.01224 1.23099 D198 -2.68917 -0.00089 -0.02944 0.03671 0.00728 -2.68189 D199 -0.49588 0.00036 -0.02833 0.03454 0.00620 -0.48968 D200 1.78272 -0.00224 -0.03082 0.03907 0.00824 1.79097 Item Value Threshold Converged? Maximum Force 0.006420 0.002500 NO RMS Force 0.000730 0.001667 YES Maximum Displacement 0.598157 0.010000 NO RMS Displacement 0.108354 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H29N7O14P2)] Deg. of freedom 213 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.735070 3.222056 -1.304122 2 6 0 -4.541898 1.744917 1.267289 3 6 0 8.474507 1.478070 -1.762345 4 6 0 7.355454 0.630992 -2.321307 5 6 0 6.322212 0.199326 -1.588539 6 6 0 7.208659 1.185560 0.384328 7 6 0 -2.717031 -1.585264 -0.108589 8 6 0 2.510455 -1.855188 -1.184831 9 6 0 -5.597607 3.297654 0.280766 10 6 0 -6.125076 4.492466 -0.253789 11 6 0 -6.253867 2.116223 -0.082151 12 6 0 -4.203687 -1.818773 0.025578 13 6 0 2.997089 -0.838971 -0.175883 14 6 0 -4.981182 -1.396420 -1.231949 15 6 0 2.880575 0.611315 -0.684504 16 6 0 -6.335200 -0.954272 -0.643378 17 6 0 3.840097 1.317075 0.290383 18 6 0 -5.897515 -0.323887 0.683185 19 6 0 4.954278 0.242541 0.498927 20 6 0 8.291237 1.670947 -0.265628 21 6 0 9.283526 2.391845 0.565556 22 7 0 -5.553681 5.700839 -0.018520 23 7 0 10.374699 2.892451 -0.110642 24 7 0 -7.211500 4.429693 -1.044324 25 7 0 -7.328718 2.021537 -0.879521 26 7 0 -4.531660 3.047103 1.123844 27 7 0 -5.542773 1.103355 0.545451 28 7 0 6.203088 0.465621 -0.217900 29 8 0 -5.103129 -2.513928 -2.105538 30 8 0 1.582577 1.111280 -0.777473 31 8 0 -7.106634 -2.098550 -0.325310 32 8 0 3.111453 1.529636 1.490041 33 8 0 -0.617619 -1.744703 3.087632 34 8 0 0.957675 -5.145856 0.024144 35 8 0 9.179625 2.530643 1.785425 36 8 0 -0.066216 -0.432506 0.927651 37 8 0 -0.291071 -3.282687 -1.346036 38 8 0 -4.750057 -1.039864 1.104911 39 8 0 4.396607 -1.005840 0.094446 40 8 0 -2.068555 -2.116969 1.081062 41 8 0 2.222394 -3.141865 -0.566602 42 8 0 0.330388 -3.009512 1.166655 43 15 0 -0.584965 -1.692886 1.490779 44 15 0 0.724575 -3.598728 -0.316680 45 1 0 -8.608653 3.224477 -1.952810 46 1 0 -3.850170 1.177823 1.872486 47 1 0 9.448089 1.004463 -1.974485 48 1 0 8.510013 2.450346 -2.291198 49 1 0 7.401875 0.340963 -3.366456 50 1 0 5.543628 -0.432094 -1.993375 51 1 0 7.118990 1.345982 1.454038 52 1 0 -2.322406 -2.116868 -0.978031 53 1 0 -2.491070 -0.518367 -0.190855 54 1 0 3.278120 -2.059095 -1.934338 55 1 0 1.610369 -1.477317 -1.678671 56 1 0 -4.398478 -2.878953 0.226615 57 1 0 2.421383 -0.936342 0.752489 58 1 0 -4.482440 -0.555768 -1.731667 59 1 0 3.310779 0.671223 -1.693408 60 1 0 -6.889263 -0.252584 -1.275474 61 1 0 4.251503 2.252159 -0.108831 62 1 0 -6.675795 -0.434491 1.443804 63 1 0 5.212571 0.210144 1.565640 64 1 0 -6.077095 6.524271 -0.277501 65 1 0 -4.862502 5.776198 0.712985 66 1 0 10.976399 3.506098 0.421011 67 1 0 10.363282 3.015211 -1.112186 68 1 0 -5.298717 -2.185101 -2.997011 69 1 0 1.094608 0.865014 0.030930 70 1 0 -6.861774 -2.768990 -0.988916 71 1 0 3.650169 2.067703 2.089800 72 1 0 -1.155773 -2.473649 3.437633 73 1 0 0.222800 -5.675944 -0.324464 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1027195 0.0263785 0.0226206 726 basis functions, 1396 primitive gaussians, 726 cartesian basis functions 173 alpha electrons 173 beta electrons nuclear repulsion energy 6032.6674661074 Hartrees. NAtoms= 73 NActive= 73 NUniq= 73 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 1.94D+04 ExpMxC= 2.91D+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) = -2936.90198741 A.U. after 12 cycles Convg = 0.6125D-08 -V/T = 2.0078 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.008396375 RMS 0.000667393 Step number 42 out of a maximum of 421 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 7.16D-01 RLast= 3.17D-01 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00079 0.00193 0.00311 0.00374 0.00378 Eigenvalues --- 0.00496 0.00582 0.00699 0.00925 0.01006 Eigenvalues --- 0.01043 0.01201 0.01358 0.01436 0.01749 Eigenvalues --- 0.01828 0.01921 0.01991 0.02096 0.02152 Eigenvalues --- 0.02186 0.02235 0.02254 0.02320 0.02341 Eigenvalues --- 0.02368 0.02389 0.02413 0.02536 0.02603 Eigenvalues --- 0.02642 0.02725 0.02830 0.02885 0.03120 Eigenvalues --- 0.03202 0.03223 0.03372 0.03527 0.03657 Eigenvalues --- 0.03809 0.03848 0.04377 0.04463 0.04503 Eigenvalues --- 0.04532 0.04883 0.04988 0.05064 0.05068 Eigenvalues --- 0.05183 0.05273 0.05329 0.05463 0.05519 Eigenvalues --- 0.05613 0.05677 0.05709 0.05759 0.05806 Eigenvalues --- 0.05883 0.05964 0.06058 0.06307 0.06383 Eigenvalues --- 0.06585 0.07003 0.07124 0.07258 0.07441 Eigenvalues --- 0.07832 0.08379 0.08443 0.08636 0.09976 Eigenvalues --- 0.10003 0.10235 0.11130 0.11802 0.12049 Eigenvalues --- 0.13051 0.13517 0.13881 0.14144 0.14496 Eigenvalues --- 0.14833 0.15185 0.15497 0.15798 0.15898 Eigenvalues --- 0.15952 0.15958 0.15991 0.15998 0.15999 Eigenvalues --- 0.16001 0.16006 0.16014 0.16022 0.16079 Eigenvalues --- 0.16130 0.16161 0.16239 0.16523 0.16815 Eigenvalues --- 0.17012 0.17426 0.17684 0.18371 0.18758 Eigenvalues --- 0.19880 0.20320 0.20572 0.21512 0.21899 Eigenvalues --- 0.22043 0.22233 0.22433 0.23000 0.23330 Eigenvalues --- 0.23386 0.23606 0.23863 0.24328 0.24698 Eigenvalues --- 0.24852 0.24951 0.24999 0.25022 0.25062 Eigenvalues --- 0.25358 0.25462 0.25577 0.26183 0.27482 Eigenvalues --- 0.27768 0.28110 0.28203 0.28697 0.28809 Eigenvalues --- 0.30563 0.31714 0.33562 0.33886 0.34043 Eigenvalues --- 0.34149 0.34191 0.34220 0.34239 0.34295 Eigenvalues --- 0.34315 0.34345 0.34382 0.34498 0.34522 Eigenvalues --- 0.34706 0.34781 0.35020 0.37183 0.37672 Eigenvalues --- 0.38145 0.39108 0.39651 0.40051 0.40380 Eigenvalues --- 0.40763 0.41185 0.41686 0.41830 0.43069 Eigenvalues --- 0.43308 0.44093 0.44508 0.48390 0.48404 Eigenvalues --- 0.49448 0.49836 0.50134 0.50580 0.50865 Eigenvalues --- 0.51103 0.51232 0.51435 0.51476 0.52082 Eigenvalues --- 0.52849 0.53112 0.53466 0.54484 0.55342 Eigenvalues --- 0.55572 0.55964 0.56703 0.57392 0.57769 Eigenvalues --- 0.61039 0.61153 0.61178 0.63270 0.65254 Eigenvalues --- 0.68442 0.71811 0.76827 0.78662 0.85558 Eigenvalues --- 0.89000 0.94948 0.95481 0.96339 0.99108 Eigenvalues --- 0.99328 1.00346 1.073821000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.183 < 0.560 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 0.94262 0.30744 -0.26606 -0.43052 0.44241 DIIS coeff's: 0.00411 Cosine: 0.716 > 0.620 Length: 1.402 GDIIS step was calculated using 6 of the last 42 vectors. Iteration 1 RMS(Cart)= 0.14899530 RMS(Int)= 0.00232028 Iteration 2 RMS(Cart)= 0.00670981 RMS(Int)= 0.00008169 Iteration 3 RMS(Cart)= 0.00001776 RMS(Int)= 0.00008154 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008154 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.53534 0.00002 0.00007 0.00008 0.00014 2.53548 R2 2.52592 0.00015 0.00029 -0.00057 -0.00028 2.52564 R3 2.05620 0.00007 0.00006 0.00007 0.00013 2.05633 R4 2.47573 -0.00018 0.00002 -0.00058 -0.00057 2.47516 R5 2.62828 -0.00134 -0.00084 0.00064 -0.00015 2.62813 R6 2.04086 0.00009 -0.00003 -0.00040 -0.00043 2.04043 R7 2.85484 0.00064 0.00077 -0.00040 0.00041 2.85525 R8 2.87273 0.00014 0.00044 0.00137 0.00185 2.87458 R9 2.08485 0.00017 0.00020 -0.00005 0.00015 2.08500 R10 2.09263 -0.00012 0.00002 -0.00029 -0.00026 2.09236 R11 2.52890 0.00060 0.00073 -0.00067 0.00005 2.52895 R12 2.05156 0.00032 0.00011 0.00002 0.00013 2.05169 R13 2.64815 0.00064 -0.00042 0.00045 -0.00001 2.64814 R14 2.04298 0.00055 0.00007 0.00040 0.00047 2.04345 R15 2.55639 -0.00072 -0.00085 -0.00029 -0.00115 2.55524 R16 2.59943 0.00004 -0.00055 0.00133 0.00074 2.60017 R17 2.05108 0.00023 0.00008 -0.00033 -0.00025 2.05083 R18 2.85510 0.00060 -0.00028 0.00000 -0.00028 2.85482 R19 2.75051 -0.00008 0.00015 -0.00276 -0.00261 2.74790 R20 2.06513 0.00023 -0.00017 0.00010 -0.00007 2.06507 R21 2.06672 -0.00019 -0.00023 0.00021 -0.00002 2.06670 R22 2.85810 0.00008 -0.00099 0.00216 0.00117 2.85927 R23 2.75195 0.00215 0.00066 0.00167 0.00233 2.75428 R24 2.06374 0.00014 0.00041 -0.00038 0.00003 2.06377 R25 2.06735 -0.00014 -0.00049 0.00036 -0.00013 2.06722 R26 2.66682 -0.00033 -0.00014 0.00014 -0.00000 2.66682 R27 2.64438 -0.00015 0.00002 -0.00030 -0.00030 2.64408 R28 2.61152 0.00006 -0.00014 0.00027 0.00008 2.61160 R29 2.56475 -0.00012 0.00006 -0.00152 -0.00146 2.56329 R30 2.54181 0.00008 -0.00012 0.00049 0.00036 2.54217 R31 2.53538 0.00052 0.00061 -0.00111 -0.00050 2.53489 R32 2.62219 0.00009 -0.00008 -0.00083 -0.00087 2.62132 R33 2.90567 -0.00005 -0.00054 -0.00075 -0.00133 2.90434 R34 2.71896 -0.00027 0.00019 -0.00359 -0.00346 2.71550 R35 2.07211 -0.00020 -0.00025 0.00060 0.00035 2.07246 R36 2.91263 0.00102 -0.00055 0.00191 0.00139 2.91402 R37 2.71199 -0.00080 0.00013 -0.00049 -0.00035 2.71163 R38 2.07250 -0.00060 -0.00044 0.00005 -0.00039 2.07211 R39 2.91243 0.00006 0.00093 -0.00028 0.00071 2.91314 R40 2.69036 -0.00030 -0.00029 -0.00079 -0.00108 2.68927 R41 2.07454 0.00012 0.00037 0.00037 0.00074 2.07528 R42 2.90870 0.00009 -0.00074 0.00115 0.00044 2.90913 R43 2.63439 0.00094 0.00035 -0.00005 0.00030 2.63470 R44 2.07573 -0.00006 -0.00016 0.00044 0.00028 2.07601 R45 2.89611 -0.00013 -0.00213 0.00421 0.00212 2.89823 R46 2.67625 0.00014 -0.00021 0.00061 0.00040 2.67665 R47 2.06914 -0.00014 -0.00068 0.00098 0.00030 2.06944 R48 2.95155 -0.00059 -0.00028 0.00224 0.00193 2.95348 R49 2.68267 -0.00016 0.00038 -0.00022 0.00016 2.68283 R50 2.07269 -0.00007 0.00006 0.00030 0.00036 2.07305 R51 2.79132 -0.00043 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-0.00846 0.00014 0.00157 -0.00001 0.00159 -0.00688 D80 -3.13639 0.00002 -0.00171 0.00467 0.00297 -3.13342 D81 0.02979 0.00002 -0.00191 -0.00061 -0.00252 0.02727 D82 2.96453 0.00015 0.00155 0.03381 0.03524 2.99977 D83 -3.12323 0.00011 0.00083 -0.00450 -0.00365 -3.12689 D84 -0.18849 0.00024 0.00429 0.02992 0.03410 -0.15439 D85 -2.59893 -0.00035 -0.00520 -0.02764 -0.03283 -2.63176 D86 1.59954 -0.00012 -0.00644 -0.02802 -0.03446 1.56508 D87 -0.54162 -0.00030 -0.00455 -0.02833 -0.03293 -0.57454 D88 -0.48300 -0.00016 -0.00359 -0.03309 -0.03662 -0.51962 D89 -2.56771 0.00007 -0.00483 -0.03347 -0.03824 -2.60596 D90 1.57432 -0.00011 -0.00294 -0.03378 -0.03671 1.53760 D91 1.55204 -0.00010 -0.00336 -0.02832 -0.03171 1.52033 D92 -0.53268 0.00013 -0.00461 -0.02870 -0.03333 -0.56601 D93 -2.67383 -0.00005 -0.00272 -0.02901 -0.03180 -2.70563 D94 2.27500 0.00071 0.00161 0.04707 0.04866 2.32367 D95 0.14117 0.00015 0.00100 0.05360 0.05455 0.19571 D96 -1.89905 0.00025 0.00163 0.05280 0.05446 -1.84459 D97 -2.82789 -0.00003 -0.01403 0.01826 0.00420 -2.82369 D98 1.24067 0.00017 -0.01142 0.01754 0.00610 1.24678 D99 -0.84900 -0.00012 -0.01298 0.01889 0.00590 -0.84310 D100 -0.72102 -0.00009 -0.01185 0.01093 -0.00091 -0.72193 D101 -2.93564 0.00011 -0.00924 0.01021 0.00099 -2.93465 D102 1.25787 -0.00018 -0.01080 0.01156 0.00079 1.25867 D103 1.32704 -0.00023 -0.01354 0.01422 0.00067 1.32771 D104 -0.88758 -0.00003 -0.01093 0.01350 0.00258 -0.88501 D105 -2.97725 -0.00032 -0.01249 0.01485 0.00238 -2.97488 D106 2.66945 0.00058 0.01161 0.00272 0.01436 2.68381 D107 0.54358 0.00048 0.00967 0.00960 0.01928 0.56286 D108 -1.49054 0.00006 0.01029 0.00638 0.01669 -1.47385 D109 0.61805 -0.00002 0.00513 0.00280 0.00781 0.62586 D110 -1.35184 -0.00042 0.00656 -0.00012 0.00639 -1.34545 D111 2.73028 -0.00012 0.00577 -0.00054 0.00514 2.73543 D112 2.66107 -0.00011 0.00413 0.00395 0.00801 2.66908 D113 0.69118 -0.00052 0.00555 0.00103 0.00659 0.69777 D114 -1.50988 -0.00022 0.00476 0.00060 0.00534 -1.50454 D115 -1.43897 -0.00012 0.00396 0.00509 0.00902 -1.42995 D116 2.87432 -0.00053 0.00539 0.00218 0.00760 2.88193 D117 0.67326 -0.00023 0.00460 0.00175 0.00635 0.67962 D118 -2.79501 -0.00009 0.00164 0.00582 0.00738 -2.78764 D119 1.51997 0.00004 0.00286 0.00690 0.00986 1.52983 D120 -0.65884 0.00009 0.00168 0.00530 0.00696 -0.65188 D121 0.61987 -0.00019 0.00934 -0.02418 -0.01485 0.60502 D122 -1.41235 -0.00040 0.00935 -0.02313 -0.01378 -1.42613 D123 2.71806 -0.00016 0.00913 -0.01876 -0.00964 2.70843 D124 2.81311 0.00047 0.00713 -0.01923 -0.01211 2.80100 D125 0.78089 0.00027 0.00714 -0.01819 -0.01104 0.76985 D126 -1.37188 0.00051 0.00692 -0.01381 -0.00690 -1.37878 D127 -1.36891 0.00015 0.00874 -0.02071 -0.01199 -1.38090 D128 2.88205 -0.00006 0.00875 -0.01966 -0.01092 2.87113 D129 0.72928 0.00018 0.00853 -0.01529 -0.00678 0.72250 D130 0.77609 0.00042 0.01206 0.03156 0.04365 0.81974 D131 -1.27708 0.00027 0.01649 0.02538 0.04183 -1.23525 D132 2.88919 0.00055 0.01408 0.02703 0.04112 2.93030 D133 1.52041 -0.00009 -0.00563 0.03592 0.03031 1.55071 D134 -0.55723 -0.00001 -0.00480 0.02907 0.02427 -0.53295 D135 -2.61385 -0.00004 -0.00456 0.02764 0.02313 -2.59072 D136 -2.76210 -0.00028 -0.00637 0.03948 0.03310 -2.72901 D137 1.44345 -0.00019 -0.00555 0.03264 0.02706 1.47051 D138 -0.61317 -0.00023 -0.00530 0.03120 0.02592 -0.58725 D139 -0.61257 -0.00014 -0.00777 0.03907 0.03130 -0.58126 D140 -2.69020 -0.00005 -0.00694 0.03222 0.02527 -2.66493 D141 1.53637 -0.00009 -0.00670 0.03078 0.02412 1.56049 D142 -0.56751 -0.00031 -0.00972 -0.00471 -0.01451 -0.58203 D143 -2.47197 -0.00016 -0.00827 -0.00844 -0.01662 -2.48859 D144 1.65581 -0.00040 -0.00732 -0.00601 -0.01334 1.64247 D145 1.79937 0.00017 -0.00268 0.03207 0.02934 1.82871 D146 -0.32915 0.00036 -0.00413 0.03115 0.02700 -0.30215 D147 -2.39598 0.00022 -0.00322 0.03131 0.02809 -2.36788 D148 -2.50746 -0.00002 -0.00431 0.03165 0.02732 -2.48014 D149 1.64720 0.00017 -0.00575 0.03073 0.02498 1.67218 D150 -0.41962 0.00003 -0.00485 0.03089 0.02607 -0.39355 D151 -0.31876 0.00003 -0.00240 0.02735 0.02491 -0.29385 D152 -2.44727 0.00022 -0.00385 0.02643 0.02257 -2.42471 D153 1.76909 0.00008 -0.00294 0.02659 0.02366 1.79274 D154 -3.02364 0.00002 0.00075 -0.01098 -0.01022 -3.03386 D155 1.32950 0.00010 0.00324 -0.01573 -0.01249 1.31701 D156 -0.85624 -0.00003 0.00112 -0.01347 -0.01235 -0.86859 D157 -2.53953 0.00039 0.00942 0.08417 0.09371 -2.44582 D158 0.84538 0.00018 0.00559 0.04455 0.05020 0.89558 D159 -0.48678 0.00070 0.00835 0.09201 0.10030 -0.38648 D160 2.89813 0.00049 0.00452 0.05238 0.05679 2.95492 D161 1.58071 0.00005 0.00751 0.09801 0.10555 1.68626 D162 -1.31757 -0.00016 0.00368 0.05839 0.06204 -1.25552 D163 0.26799 -0.00005 0.00257 -0.05244 -0.04983 0.21816 D164 -1.85376 -0.00031 0.00329 -0.06100 -0.05770 -1.91146 D165 2.35181 0.00033 0.00375 -0.06242 -0.05868 2.29313 D166 -1.34594 0.00042 -0.00437 0.08329 0.07893 -1.26701 D167 1.57530 0.00049 0.00422 0.06624 0.07043 1.64573 D168 0.75780 0.00017 -0.00504 0.08595 0.08094 0.83874 D169 -2.60415 0.00025 0.00355 0.06890 0.07245 -2.53170 D170 2.82853 0.00018 -0.00550 0.08480 0.07931 2.90784 D171 -0.53342 0.00025 0.00309 0.06775 0.07081 -0.46261 D172 -0.13154 -0.00070 -0.00345 -0.02590 -0.02935 -0.16089 D173 -2.33428 0.00024 -0.00074 -0.03381 -0.03456 -2.36885 D174 1.91858 -0.00006 -0.00141 -0.02968 -0.03111 1.88747 D175 0.01524 -0.00002 -0.00338 0.00248 -0.00087 0.01437 D176 -3.10480 -0.00005 -0.00297 0.00374 0.00079 -3.10401 D177 -3.13092 -0.00005 -0.00312 -0.00103 -0.00418 -3.13510 D178 0.03223 -0.00008 -0.00271 0.00022 -0.00252 0.02971 D179 2.97952 -0.00002 -0.00043 -0.00322 -0.00363 2.97589 D180 0.31730 0.00004 0.00081 0.01456 0.01535 0.33265 D181 -0.18296 0.00000 -0.00082 -0.00443 -0.00524 -0.18820 D182 -2.84519 0.00007 0.00042 0.01335 0.01375 -2.83144 D183 2.89206 -0.00031 0.00197 0.01095 0.01293 2.90498 D184 0.64889 0.00016 0.00165 0.01105 0.01271 0.66159 D185 -1.23777 0.00035 0.00163 0.01068 0.01231 -1.22547 D186 -0.26930 0.00022 0.00581 0.01403 0.01984 -0.24946 D187 -2.52685 0.00097 0.00612 0.01117 0.01729 -2.50956 D188 1.87180 -0.00096 0.00685 0.01585 0.02269 1.89450 D189 2.57676 -0.00023 0.00550 0.01804 0.02355 2.60031 D190 0.36106 0.00055 0.00606 0.02072 0.02678 0.38785 D191 -1.87587 -0.00014 0.00485 0.02240 0.02724 -1.84863 D192 2.91641 -0.00100 -0.01043 -0.00959 -0.02001 2.89640 D193 0.67568 -0.00030 -0.00900 -0.00991 -0.01890 0.65678 D194 -1.54537 -0.00309 -0.01339 -0.00811 -0.02150 -1.56687 D195 3.09603 0.00040 0.00793 0.00606 0.01400 3.11003 D196 -1.03294 0.00012 0.00773 0.00443 0.01217 -1.02078 D197 1.23099 0.00029 0.00981 0.00409 0.01389 1.24489 D198 -2.68189 0.00130 0.00257 -0.00002 0.00255 -2.67934 D199 -0.48968 0.00055 0.00113 -0.00221 -0.00107 -0.49076 D200 1.79097 0.00323 0.00410 -0.00456 -0.00047 1.79050 Item Value Threshold Converged? Maximum Force 0.008396 0.002500 NO RMS Force 0.000667 0.001667 YES Maximum Displacement 0.829450 0.010000 NO RMS Displacement 0.151984 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H29N7O14P2)] Deg. of freedom 213 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -8.061561 3.027085 -1.164316 2 6 0 -4.586111 1.783817 1.151061 3 6 0 8.593961 1.510370 -1.680858 4 6 0 7.447041 0.756771 -2.312977 5 6 0 6.375394 0.339901 -1.628329 6 6 0 7.254911 1.177608 0.415156 7 6 0 -2.674167 -1.602162 -0.032834 8 6 0 2.520297 -1.763381 -1.274453 9 6 0 -5.794035 3.253325 0.212627 10 6 0 -6.419988 4.403214 -0.314139 11 6 0 -6.431044 2.033866 -0.042047 12 6 0 -4.157555 -1.834538 0.133878 13 6 0 3.002603 -0.734349 -0.275541 14 6 0 -4.949122 -1.483999 -1.136019 15 6 0 2.905081 0.707851 -0.812582 16 6 0 -6.313575 -1.062551 -0.555432 17 6 0 3.861767 1.425257 0.156942 18 6 0 -5.889367 -0.360012 0.740197 19 6 0 4.956460 0.340959 0.418959 20 6 0 8.376844 1.640579 -0.180912 21 6 0 9.377084 2.267954 0.713444 22 7 0 -5.884861 5.642017 -0.176603 23 7 0 10.514050 2.744354 0.097139 24 7 0 -7.569296 4.264290 -0.999350 25 7 0 -7.568958 1.862544 -0.731369 26 7 0 -4.643489 3.078026 0.957902 27 7 0 -5.623700 1.076099 0.553801 28 7 0 6.233652 0.537121 -0.248202 29 8 0 -5.036832 -2.635069 -1.968225 30 8 0 1.614446 1.222742 -0.926624 31 8 0 -7.046432 -2.215857 -0.182537 32 8 0 3.115122 1.682968 1.336616 33 8 0 -0.474990 -1.748127 3.098181 34 8 0 1.033844 -5.088416 -0.069378 35 8 0 9.241792 2.350926 1.935269 36 8 0 -0.020347 -0.406118 0.936941 37 8 0 -0.260906 -3.220609 -1.382155 38 8 0 -4.694702 -0.995424 1.169382 39 8 0 4.398427 -0.906639 0.009109 40 8 0 -1.994607 -2.120317 1.143687 41 8 0 2.265713 -3.055583 -0.650177 42 8 0 0.416687 -2.977962 1.124251 43 15 0 -0.502141 -1.680032 1.501346 44 15 0 0.779998 -3.537882 -0.379213 45 1 0 -8.991106 2.968246 -1.726973 46 1 0 -3.816948 1.267278 1.705525 47 1 0 9.545958 0.993218 -1.889659 48 1 0 8.699999 2.503209 -2.159386 49 1 0 7.504297 0.524348 -3.371968 50 1 0 5.576586 -0.228844 -2.084121 51 1 0 7.142069 1.289900 1.488669 52 1 0 -2.300216 -2.140841 -0.907000 53 1 0 -2.453728 -0.535630 -0.132761 54 1 0 3.282606 -1.953966 -2.032902 55 1 0 1.606279 -1.405062 -1.756997 56 1 0 -4.345939 -2.883469 0.392739 57 1 0 2.417488 -0.811855 0.648564 58 1 0 -4.477092 -0.647538 -1.668504 59 1 0 3.344790 0.740016 -1.818812 60 1 0 -6.894422 -0.405818 -1.211606 61 1 0 4.292917 2.343809 -0.259954 62 1 0 -6.654909 -0.490091 1.511124 63 1 0 5.174160 0.319244 1.495053 64 1 0 -6.456105 6.432771 -0.435421 65 1 0 -5.126037 5.778473 0.474061 66 1 0 11.124637 3.301867 0.678608 67 1 0 10.535526 2.928239 -0.894928 68 1 0 -5.237221 -2.345350 -2.872030 69 1 0 1.127730 1.033664 -0.102287 70 1 0 -6.795397 -2.902782 -0.826899 71 1 0 3.654029 2.221288 1.936027 72 1 0 -0.981215 -2.494611 3.458598 73 1 0 0.304425 -5.619701 -0.427646 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1052844 0.0257090 0.0222181 726 basis functions, 1396 primitive gaussians, 726 cartesian basis functions 173 alpha electrons 173 beta electrons nuclear repulsion energy 6014.1875940599 Hartrees. NAtoms= 73 NActive= 73 NUniq= 73 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 1.94D+04 ExpMxC= 2.91D+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) = -2936.90223130 A.U. after 12 cycles Convg = 0.7660D-08 -V/T = 2.0078 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003350475 RMS 0.000533898 Step number 43 out of a maximum of 421 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 5.79D-01 RLast= 4.19D-01 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00089 0.00232 0.00304 0.00375 0.00412 Eigenvalues --- 0.00478 0.00581 0.00710 0.00820 0.01000 Eigenvalues --- 0.01025 0.01201 0.01358 0.01429 0.01743 Eigenvalues --- 0.01822 0.01919 0.01987 0.02094 0.02132 Eigenvalues --- 0.02185 0.02235 0.02252 0.02306 0.02327 Eigenvalues --- 0.02352 0.02390 0.02410 0.02533 0.02594 Eigenvalues --- 0.02628 0.02722 0.02817 0.02880 0.03072 Eigenvalues --- 0.03154 0.03224 0.03310 0.03542 0.03597 Eigenvalues --- 0.03784 0.03854 0.04367 0.04492 0.04500 Eigenvalues --- 0.04562 0.04814 0.04965 0.05057 0.05090 Eigenvalues --- 0.05200 0.05265 0.05329 0.05462 0.05507 Eigenvalues --- 0.05617 0.05666 0.05703 0.05757 0.05801 Eigenvalues --- 0.05879 0.05969 0.06053 0.06287 0.06401 Eigenvalues --- 0.06800 0.07099 0.07125 0.07185 0.07375 Eigenvalues --- 0.07811 0.08334 0.08481 0.08660 0.09983 Eigenvalues --- 0.10044 0.10153 0.11131 0.11789 0.12039 Eigenvalues --- 0.12933 0.13533 0.13901 0.14152 0.14456 Eigenvalues --- 0.14843 0.15181 0.15504 0.15819 0.15882 Eigenvalues --- 0.15943 0.15948 0.15985 0.15991 0.15998 Eigenvalues --- 0.16001 0.16004 0.16014 0.16026 0.16080 Eigenvalues --- 0.16087 0.16146 0.16302 0.16546 0.16751 Eigenvalues --- 0.16993 0.17234 0.17702 0.18641 0.18724 Eigenvalues --- 0.19879 0.20263 0.20634 0.21598 0.21894 Eigenvalues --- 0.22009 0.22223 0.22474 0.22933 0.23313 Eigenvalues --- 0.23387 0.23614 0.23876 0.24415 0.24822 Eigenvalues --- 0.24930 0.24944 0.24998 0.25024 0.25085 Eigenvalues --- 0.25386 0.25540 0.26112 0.26337 0.27466 Eigenvalues --- 0.27956 0.28120 0.28366 0.28689 0.28771 Eigenvalues --- 0.30347 0.32431 0.33523 0.33877 0.34034 Eigenvalues --- 0.34147 0.34190 0.34223 0.34238 0.34291 Eigenvalues --- 0.34318 0.34344 0.34460 0.34508 0.34536 Eigenvalues --- 0.34704 0.34867 0.34916 0.37135 0.37670 Eigenvalues --- 0.38221 0.39261 0.39514 0.40103 0.40369 Eigenvalues --- 0.40773 0.41256 0.41683 0.41877 0.42725 Eigenvalues --- 0.43239 0.44097 0.44508 0.48379 0.48401 Eigenvalues --- 0.49415 0.49628 0.50012 0.50598 0.50985 Eigenvalues --- 0.51105 0.51226 0.51434 0.51449 0.52059 Eigenvalues --- 0.52929 0.53117 0.53468 0.54831 0.55195 Eigenvalues --- 0.55670 0.55934 0.56842 0.57400 0.57767 Eigenvalues --- 0.61038 0.61155 0.61174 0.63282 0.65240 Eigenvalues --- 0.69060 0.71755 0.76823 0.78502 0.87392 Eigenvalues --- 0.89038 0.94623 0.95152 0.96420 0.99083 Eigenvalues --- 0.99271 1.00361 1.122311000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.962 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 0.74670 0.25330 Cosine: 0.962 > 0.500 Length: 1.040 GDIIS step was calculated using 2 of the last 43 vectors. Iteration 1 RMS(Cart)= 0.17121412 RMS(Int)= 0.00325154 Iteration 2 RMS(Cart)= 0.01262688 RMS(Int)= 0.00005986 Iteration 3 RMS(Cart)= 0.00004011 RMS(Int)= 0.00005890 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005890 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.53548 0.00026 -0.00004 0.00028 0.00024 2.53573 R2 2.52564 0.00033 0.00007 0.00055 0.00062 2.52626 R3 2.05633 0.00003 -0.00003 -0.00041 -0.00045 2.05588 R4 2.47516 0.00050 0.00014 0.00035 0.00049 2.47565 R5 2.62813 -0.00129 0.00004 -0.00424 -0.00418 2.62395 R6 2.04043 0.00010 0.00011 -0.00023 -0.00012 2.04031 R7 2.85525 0.00044 -0.00010 0.00254 0.00243 2.85768 R8 2.87458 -0.00043 -0.00047 -0.00118 -0.00165 2.87293 R9 2.08500 0.00013 -0.00004 0.00090 0.00086 2.08586 R10 2.09236 -0.00009 0.00007 -0.00065 -0.00058 2.09178 R11 2.52895 0.00035 -0.00001 0.00178 0.00177 2.53072 R12 2.05169 0.00025 -0.00003 0.00007 0.00004 2.05173 R13 2.64814 0.00094 0.00000 0.00058 0.00058 2.64872 R14 2.04345 0.00063 -0.00012 0.00144 0.00133 2.04478 R15 2.55524 -0.00013 0.00029 -0.00158 -0.00129 2.55395 R16 2.60017 0.00013 -0.00019 -0.00003 -0.00021 2.59996 R17 2.05083 0.00021 0.00006 -0.00015 -0.00009 2.05074 R18 2.85482 0.00053 0.00007 0.00328 0.00335 2.85817 R19 2.74790 0.00078 0.00066 0.00227 0.00293 2.75083 R20 2.06507 0.00028 0.00002 0.00038 0.00040 2.06546 R21 2.06670 -0.00017 0.00001 -0.00117 -0.00116 2.06553 R22 2.85927 -0.00105 -0.00030 -0.00355 -0.00385 2.85542 R23 2.75428 -0.00036 -0.00059 0.00194 0.00135 2.75564 R24 2.06377 0.00020 -0.00001 0.00041 0.00041 2.06418 R25 2.06722 -0.00018 0.00003 -0.00065 -0.00062 2.06660 R26 2.66682 -0.00030 0.00000 -0.00127 -0.00127 2.66555 R27 2.64408 -0.00024 0.00008 -0.00033 -0.00027 2.64381 R28 2.61160 0.00016 -0.00002 -0.00040 -0.00044 2.61116 R29 2.56329 -0.00001 0.00037 -0.00060 -0.00023 2.56305 R30 2.54217 0.00010 -0.00009 0.00011 0.00002 2.54219 R31 2.53489 0.00048 0.00013 0.00239 0.00252 2.53740 R32 2.62132 -0.00073 0.00022 0.00017 0.00041 2.62172 R33 2.90434 -0.00016 0.00034 -0.00018 0.00014 2.90448 R34 2.71550 0.00037 0.00088 0.00080 0.00166 2.71715 R35 2.07246 -0.00018 -0.00009 -0.00082 -0.00091 2.07155 R36 2.91402 -0.00133 -0.00035 -0.00346 -0.00376 2.91026 R37 2.71163 -0.00076 0.00009 -0.00669 -0.00662 2.70501 R38 2.07211 -0.00063 0.00010 -0.00225 -0.00215 2.06995 R39 2.91314 -0.00061 -0.00018 -0.00061 -0.00076 2.91238 R40 2.68927 -0.00016 0.00027 -0.00082 -0.00055 2.68873 R41 2.07528 -0.00008 -0.00019 -0.00008 -0.00026 2.07501 R42 2.90913 -0.00022 -0.00011 0.00267 0.00262 2.91175 R43 2.63470 0.00150 -0.00008 0.00524 0.00516 2.63986 R44 2.07601 -0.00041 -0.00007 -0.00116 -0.00123 2.07479 R45 2.89823 -0.00012 -0.00054 -0.00278 -0.00331 2.89492 R46 2.67665 -0.00050 -0.00010 0.00206 0.00196 2.67861 R47 2.06944 0.00006 -0.00008 -0.00138 -0.00146 2.06798 R48 2.95348 -0.00061 -0.00049 0.00319 0.00269 2.95617 R49 2.68283 0.00003 -0.00004 -0.00157 -0.00161 2.68122 R50 2.07305 -0.00015 -0.00009 -0.00039 -0.00048 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3.11137 D79 -0.00688 0.00004 -0.00040 0.00975 0.00935 0.00247 D80 -3.13342 -0.00012 -0.00075 0.00344 0.00267 -3.13075 D81 0.02727 -0.00006 0.00064 0.00622 0.00687 0.03413 D82 2.99977 0.00014 -0.00893 -0.01692 -0.02594 2.97383 D83 -3.12689 0.00008 0.00093 0.01147 0.01243 -3.11446 D84 -0.15439 0.00027 -0.00864 -0.01168 -0.02037 -0.17476 D85 -2.63176 -0.00021 0.00832 0.00269 0.01102 -2.62074 D86 1.56508 0.00008 0.00873 0.00997 0.01866 1.58374 D87 -0.57454 -0.00038 0.00834 0.00517 0.01349 -0.56105 D88 -0.51962 0.00001 0.00928 0.02067 0.03005 -0.48957 D89 -2.60596 0.00031 0.00969 0.02794 0.03769 -2.56826 D90 1.53760 -0.00016 0.00930 0.02315 0.03252 1.57012 D91 1.52033 -0.00007 0.00803 0.01188 0.01994 1.54027 D92 -0.56601 0.00022 0.00844 0.01916 0.02758 -0.53842 D93 -2.70563 -0.00024 0.00806 0.01436 0.02241 -2.68322 D94 2.32367 0.00098 -0.01233 -0.01238 -0.02465 2.29902 D95 0.19571 0.00019 -0.01382 -0.03172 -0.04553 0.15018 D96 -1.84459 0.00031 -0.01380 -0.02470 -0.03844 -1.88303 D97 -2.82369 -0.00022 -0.00106 -0.04031 -0.04135 -2.86504 D98 1.24678 0.00001 -0.00155 -0.03859 -0.04015 1.20663 D99 -0.84310 -0.00009 -0.00149 -0.04057 -0.04210 -0.88520 D100 -0.72193 -0.00011 0.00023 -0.02814 -0.02787 -0.74980 D101 -2.93465 0.00012 -0.00025 -0.02642 -0.02666 -2.96131 D102 1.25867 0.00002 -0.00020 -0.02841 -0.02862 1.23005 D103 1.32771 0.00010 -0.00017 -0.03443 -0.03459 1.29312 D104 -0.88501 0.00033 -0.00065 -0.03271 -0.03339 -0.91840 D105 -2.97488 0.00022 -0.00060 -0.03470 -0.03535 -3.01022 D106 2.68381 0.00079 -0.00364 0.07621 0.07252 2.75633 D107 0.56286 0.00002 -0.00488 0.05932 0.05434 0.61720 D108 -1.47385 0.00056 -0.00423 0.07085 0.06662 -1.40723 D109 0.62586 -0.00034 -0.00198 -0.00536 -0.00737 0.61849 D110 -1.34545 -0.00079 -0.00162 -0.01088 -0.01253 -1.35798 D111 2.73543 -0.00028 -0.00130 -0.00582 -0.00717 2.72825 D112 2.66908 -0.00027 -0.00203 -0.01549 -0.01752 2.65156 D113 0.69777 -0.00072 -0.00167 -0.02101 -0.02268 0.67509 D114 -1.50454 -0.00021 -0.00135 -0.01595 -0.01732 -1.52186 D115 -1.42995 -0.00011 -0.00229 -0.01580 -0.01808 -1.44802 D116 2.88193 -0.00055 -0.00193 -0.02132 -0.02324 2.85869 D117 0.67962 -0.00005 -0.00161 -0.01627 -0.01788 0.66174 D118 -2.78764 -0.00002 -0.00187 -0.00892 -0.01078 -2.79842 D119 1.52983 -0.00004 -0.00250 -0.00204 -0.00455 1.52528 D120 -0.65188 0.00008 -0.00176 0.00030 -0.00146 -0.65334 D121 0.60502 -0.00004 0.00376 -0.01124 -0.00758 0.59745 D122 -1.42613 0.00008 0.00349 -0.01356 -0.01011 -1.43624 D123 2.70843 0.00031 0.00244 -0.01015 -0.00777 2.70066 D124 2.80100 -0.00101 0.00307 -0.02010 -0.01710 2.78390 D125 0.76985 -0.00089 0.00280 -0.02243 -0.01964 0.75022 D126 -1.37878 -0.00065 0.00175 -0.01901 -0.01730 -1.39607 D127 -1.38090 -0.00044 0.00304 -0.01302 -0.01002 -1.39092 D128 2.87113 -0.00032 0.00277 -0.01534 -0.01255 2.85859 D129 0.72250 -0.00009 0.00172 -0.01193 -0.01021 0.71229 D130 0.81974 0.00013 -0.01106 0.02319 0.01207 0.83181 D131 -1.23525 0.00048 -0.01060 0.03159 0.02107 -1.21417 D132 2.93030 0.00018 -0.01041 0.02567 0.01524 2.94554 D133 1.55071 -0.00023 -0.00768 -0.02607 -0.03379 1.51692 D134 -0.53295 0.00030 -0.00615 -0.01607 -0.02228 -0.55523 D135 -2.59072 0.00006 -0.00586 -0.01846 -0.02438 -2.61510 D136 -2.72901 -0.00070 -0.00838 -0.03143 -0.03982 -2.76883 D137 1.47051 -0.00017 -0.00685 -0.02143 -0.02831 1.44220 D138 -0.58725 -0.00042 -0.00656 -0.02382 -0.03041 -0.61766 D139 -0.58126 -0.00048 -0.00793 -0.03089 -0.03882 -0.62008 D140 -2.66493 0.00005 -0.00640 -0.02089 -0.02730 -2.69223 D141 1.56049 -0.00020 -0.00611 -0.02328 -0.02940 1.53109 D142 -0.58203 -0.00024 0.00368 -0.02633 -0.02271 -0.60474 D143 -2.48859 -0.00010 0.00421 -0.02524 -0.02098 -2.50957 D144 1.64247 -0.00045 0.00338 -0.02635 -0.02297 1.61950 D145 1.82871 0.00006 -0.00743 0.03648 0.02909 1.85780 D146 -0.30215 0.00014 -0.00684 0.04470 0.03787 -0.26427 D147 -2.36788 0.00024 -0.00712 0.04079 0.03375 -2.33414 D148 -2.48014 -0.00020 -0.00692 0.03642 0.02949 -2.45066 D149 1.67218 -0.00011 -0.00633 0.04464 0.03827 1.71046 D150 -0.39355 -0.00002 -0.00660 0.04072 0.03415 -0.35941 D151 -0.29385 -0.00005 -0.00631 0.03544 0.02914 -0.26471 D152 -2.42471 0.00004 -0.00572 0.04365 0.03793 -2.38678 D153 1.79274 0.00014 -0.00599 0.03974 0.03380 1.82654 D154 -3.03386 -0.00005 0.00259 -0.00955 -0.00706 -3.04093 D155 1.31701 0.00033 0.00316 -0.01083 -0.00756 1.30945 D156 -0.86859 -0.00015 0.00313 -0.01131 -0.00819 -0.87678 D157 -2.44582 0.00030 -0.02374 -0.05381 -0.07751 -2.52333 D158 0.89558 0.00022 -0.01272 -0.02727 -0.03997 0.85561 D159 -0.38648 0.00034 -0.02541 -0.05833 -0.08374 -0.47022 D160 2.95492 0.00026 -0.01438 -0.03178 -0.04620 2.90872 D161 1.68626 -0.00019 -0.02674 -0.07140 -0.09813 1.58813 D162 -1.25552 -0.00027 -0.01572 -0.04485 -0.06059 -1.31611 D163 0.21816 -0.00035 0.01262 0.03033 0.04291 0.26107 D164 -1.91146 0.00034 0.01461 0.04074 0.05534 -1.85612 D165 2.29313 0.00050 0.01486 0.04917 0.06391 2.35704 D166 -1.26701 0.00008 -0.01999 0.07403 0.05413 -1.21288 D167 1.64573 0.00023 -0.01784 0.06400 0.04625 1.69199 D168 0.83874 -0.00011 -0.02050 0.06698 0.04636 0.88511 D169 -2.53170 0.00004 -0.01835 0.05695 0.03849 -2.49321 D170 2.90784 0.00011 -0.02009 0.06938 0.04930 2.95714 D171 -0.46261 0.00026 -0.01794 0.05935 0.04143 -0.42118 D172 -0.16089 0.00003 0.00743 -0.06426 -0.05668 -0.21757 D173 -2.36885 0.00064 0.00875 -0.05474 -0.04591 -2.41476 D174 1.88747 0.00004 0.00788 -0.05849 -0.05059 1.83688 D175 0.01437 -0.00003 0.00022 -0.00770 -0.00748 0.00689 D176 -3.10401 -0.00007 -0.00020 -0.00986 -0.01006 -3.11407 D177 -3.13510 -0.00003 0.00106 -0.00692 -0.00586 -3.14096 D178 0.02971 -0.00006 0.00064 -0.00908 -0.00844 0.02127 D179 2.97589 -0.00002 0.00092 0.00006 0.00098 2.97687 D180 0.33265 -0.00004 -0.00389 -0.00817 -0.01207 0.32058 D181 -0.18820 0.00001 0.00133 0.00215 0.00348 -0.18472 D182 -2.83144 -0.00001 -0.00348 -0.00608 -0.00957 -2.84101 D183 2.90498 -0.00018 -0.00327 -0.01771 -0.02099 2.88399 D184 0.66159 0.00034 -0.00322 -0.01484 -0.01806 0.64353 D185 -1.22547 0.00006 -0.00312 -0.01888 -0.02200 -1.24746 D186 -0.24946 0.00032 -0.00502 0.00145 -0.00359 -0.25305 D187 -2.50956 -0.00021 -0.00438 0.00107 -0.00331 -2.51286 D188 1.89450 0.00016 -0.00575 0.00311 -0.00263 1.89186 D189 2.60031 0.00005 -0.00596 -0.04038 -0.04634 2.55397 D190 0.38785 -0.00010 -0.00678 -0.03695 -0.04374 0.34411 D191 -1.84863 -0.00049 -0.00690 -0.04393 -0.05082 -1.89945 D192 2.89640 0.00160 0.00507 0.02278 0.02785 2.92425 D193 0.65678 0.00058 0.00479 0.01930 0.02409 0.68087 D194 -1.56687 0.00293 0.00545 0.02280 0.02825 -1.53862 D195 3.11003 0.00038 -0.00355 -0.02858 -0.03213 3.07791 D196 -1.02078 0.00078 -0.00308 -0.03320 -0.03629 -1.05707 D197 1.24489 0.00064 -0.00352 -0.02902 -0.03252 1.21236 D198 -2.67934 -0.00001 -0.00065 0.07531 0.07467 -2.60467 D199 -0.49076 0.00118 0.00027 0.08190 0.08217 -0.40859 D200 1.79050 -0.00023 0.00012 0.08015 0.08027 1.87077 Item Value Threshold Converged? Maximum Force 0.003350 0.002500 NO RMS Force 0.000534 0.001667 YES Maximum Displacement 0.877635 0.010000 NO RMS Displacement 0.176732 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H29N7O14P2)] Deg. of freedom 213 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -8.016737 2.997929 -1.166094 2 6 0 -4.518820 1.831983 1.157677 3 6 0 8.682456 1.585370 -1.515163 4 6 0 7.560212 0.902526 -2.264227 5 6 0 6.455379 0.434065 -1.669801 6 6 0 7.241018 1.090077 0.476374 7 6 0 -2.750241 -1.599545 -0.036947 8 6 0 2.529152 -1.796645 -1.459847 9 6 0 -5.713151 3.259804 0.143516 10 6 0 -6.324924 4.386584 -0.444487 11 6 0 -6.380295 2.040418 -0.015664 12 6 0 -4.216045 -1.818013 0.265173 13 6 0 3.024272 -0.768179 -0.469742 14 6 0 -5.122968 -1.539424 -0.944044 15 6 0 2.934903 0.678694 -0.989646 16 6 0 -6.424588 -1.069694 -0.265566 17 6 0 3.860533 1.380924 0.022405 18 6 0 -5.875439 -0.302827 0.941560 19 6 0 4.943248 0.288375 0.307393 20 6 0 8.394338 1.587645 -0.022429 21 6 0 9.352747 2.122549 0.974466 22 7 0 -5.762959 5.619899 -0.392504 23 7 0 10.527425 2.629926 0.463219 24 7 0 -7.492670 4.231106 -1.094060 25 7 0 -7.541498 1.853924 -0.663561 26 7 0 -4.553521 3.111839 0.880154 27 7 0 -5.577262 1.108044 0.625096 28 7 0 6.249577 0.516431 -0.285797 29 8 0 -5.295534 -2.746115 -1.677879 30 8 0 1.639455 1.181921 -1.131262 31 8 0 -7.124467 -2.198939 0.228560 32 8 0 3.073646 1.628312 1.176839 33 8 0 -0.405381 -1.605135 2.977611 34 8 0 0.985366 -5.043405 -0.109573 35 8 0 9.150524 2.108092 2.189005 36 8 0 -0.083568 -0.322738 0.758472 37 8 0 -0.311963 -3.185253 -1.445078 38 8 0 -4.668468 -0.943650 1.313138 39 8 0 4.416138 -0.942691 -0.184708 40 8 0 -1.984690 -2.095309 1.097580 41 8 0 2.245258 -3.070221 -0.808836 42 8 0 0.459459 -2.872584 1.021706 43 15 0 -0.496144 -1.593954 1.382181 44 15 0 0.754798 -3.498947 -0.468884 45 1 0 -8.964548 2.924547 -1.695107 46 1 0 -3.748254 1.333235 1.726178 47 1 0 9.638672 1.075882 -1.725934 48 1 0 8.819857 2.614789 -1.898177 49 1 0 7.666692 0.764466 -3.335863 50 1 0 5.676030 -0.086652 -2.210448 51 1 0 7.077784 1.115893 1.548923 52 1 0 -2.451230 -2.168629 -0.920903 53 1 0 -2.531781 -0.538082 -0.179400 54 1 0 3.291252 -2.016083 -2.210982 55 1 0 1.624630 -1.423899 -1.948576 56 1 0 -4.371992 -2.853745 0.588648 57 1 0 2.439433 -0.843495 0.453367 58 1 0 -4.707514 -0.744969 -1.578040 59 1 0 3.403650 0.731453 -1.981081 60 1 0 -7.062693 -0.443575 -0.896719 61 1 0 4.308437 2.303155 -0.367141 62 1 0 -6.563312 -0.346543 1.790710 63 1 0 5.102156 0.223679 1.392154 64 1 0 -6.322998 6.406706 -0.685248 65 1 0 -4.985908 5.778156 0.231248 66 1 0 11.112352 3.126056 1.120873 67 1 0 10.611536 2.886567 -0.508594 68 1 0 -5.588234 -2.520446 -2.574632 69 1 0 1.138977 0.984850 -0.317617 70 1 0 -6.956473 -2.917039 -0.409424 71 1 0 3.596835 2.151599 1.802693 72 1 0 -0.884264 -2.345311 3.386196 73 1 0 0.230937 -5.571216 -0.418457 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1072514 0.0256770 0.0222676 726 basis functions, 1396 primitive gaussians, 726 cartesian basis functions 173 alpha electrons 173 beta electrons nuclear repulsion energy 6019.1828187381 Hartrees. NAtoms= 73 NActive= 73 NUniq= 73 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 1.94D+04 ExpMxC= 2.91D+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) = -2936.90221082 A.U. after 13 cycles Convg = 0.3505D-08 -V/T = 2.0078 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.007177608 RMS 0.000683629 Step number 44 out of a maximum of 421 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-4.95D-02 RLast= 4.35D-01 DXMaxT set to 2.50D-01 Eigenvalues --- 0.00144 0.00180 0.00316 0.00376 0.00412 Eigenvalues --- 0.00460 0.00571 0.00712 0.00837 0.01000 Eigenvalues --- 0.01077 0.01234 0.01361 0.01431 0.01758 Eigenvalues --- 0.01817 0.01919 0.01985 0.02094 0.02123 Eigenvalues --- 0.02186 0.02234 0.02253 0.02288 0.02334 Eigenvalues --- 0.02350 0.02391 0.02415 0.02547 0.02603 Eigenvalues --- 0.02633 0.02717 0.02801 0.02890 0.03054 Eigenvalues --- 0.03180 0.03229 0.03364 0.03544 0.03634 Eigenvalues --- 0.03789 0.03918 0.04378 0.04487 0.04506 Eigenvalues --- 0.04543 0.04891 0.04978 0.05059 0.05068 Eigenvalues --- 0.05168 0.05299 0.05358 0.05459 0.05540 Eigenvalues --- 0.05651 0.05673 0.05725 0.05779 0.05809 Eigenvalues --- 0.05853 0.05965 0.06075 0.06339 0.06413 Eigenvalues --- 0.06802 0.07098 0.07129 0.07186 0.07384 Eigenvalues --- 0.07822 0.08390 0.08473 0.08693 0.09972 Eigenvalues --- 0.10000 0.10267 0.11129 0.11778 0.11973 Eigenvalues --- 0.13012 0.13505 0.13874 0.14148 0.14544 Eigenvalues --- 0.14856 0.15334 0.15524 0.15824 0.15879 Eigenvalues --- 0.15942 0.15970 0.15985 0.15991 0.15997 Eigenvalues --- 0.16001 0.16004 0.16016 0.16037 0.16081 Eigenvalues --- 0.16108 0.16171 0.16359 0.16522 0.16875 Eigenvalues --- 0.17043 0.17126 0.17716 0.18617 0.18690 Eigenvalues --- 0.19910 0.20400 0.20592 0.21657 0.21973 Eigenvalues --- 0.22024 0.22275 0.22750 0.23211 0.23334 Eigenvalues --- 0.23424 0.23605 0.23889 0.24519 0.24741 Eigenvalues --- 0.24931 0.24961 0.25002 0.25023 0.25080 Eigenvalues --- 0.25401 0.25533 0.26163 0.26744 0.27523 Eigenvalues --- 0.28006 0.28224 0.28482 0.28665 0.28927 Eigenvalues --- 0.30652 0.32393 0.33843 0.33907 0.34049 Eigenvalues --- 0.34157 0.34197 0.34220 0.34237 0.34290 Eigenvalues --- 0.34337 0.34364 0.34479 0.34518 0.34534 Eigenvalues --- 0.34683 0.34895 0.35059 0.37143 0.37791 Eigenvalues --- 0.38169 0.39240 0.39418 0.40147 0.40457 Eigenvalues --- 0.40917 0.41265 0.41652 0.41859 0.42966 Eigenvalues --- 0.43269 0.44097 0.44510 0.48379 0.48400 Eigenvalues --- 0.49292 0.49508 0.50009 0.50602 0.51043 Eigenvalues --- 0.51125 0.51224 0.51439 0.51499 0.52178 Eigenvalues --- 0.52920 0.53122 0.53467 0.54831 0.55310 Eigenvalues --- 0.55664 0.55931 0.56842 0.57398 0.57776 Eigenvalues --- 0.61040 0.61155 0.61177 0.63311 0.65255 Eigenvalues --- 0.69003 0.71717 0.76819 0.78388 0.88962 Eigenvalues --- 0.89904 0.94699 0.95138 0.96544 0.99131 Eigenvalues --- 0.99248 1.00343 1.221881000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.848 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 6 Maximum step size ( 0.250) exceeded in Quadratic search. -- Step size scaled by 0.762 Iteration 1 RMS(Cart)= 0.07222374 RMS(Int)= 0.00051163 Iteration 2 RMS(Cart)= 0.00236683 RMS(Int)= 0.00002279 Iteration 3 RMS(Cart)= 0.00000164 RMS(Int)= 0.00002278 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002278 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.53573 -0.00012 0.00000 0.00019 0.00019 2.53592 R2 2.52626 -0.00002 0.00000 0.00010 0.00010 2.52636 R3 2.05588 0.00015 0.00000 0.00031 0.00031 2.05620 R4 2.47565 0.00017 0.00000 0.00033 0.00033 2.47598 R5 2.62395 0.00052 0.00000 0.00020 0.00021 2.62416 R6 2.04031 0.00028 0.00000 0.00019 0.00019 2.04050 R7 2.85768 -0.00029 0.00000 -0.00040 -0.00040 2.85728 R8 2.87293 -0.00022 0.00000 0.00023 0.00022 2.87315 R9 2.08586 -0.00009 0.00000 -0.00017 -0.00017 2.08569 R10 2.09178 -0.00005 0.00000 -0.00005 -0.00005 2.09173 R11 2.53072 -0.00079 0.00000 -0.00063 -0.00063 2.53009 R12 2.05173 0.00024 0.00000 0.00041 0.00041 2.05213 R13 2.64872 0.00059 0.00000 0.00098 0.00098 2.64971 R14 2.04478 0.00031 0.00000 0.00026 0.00026 2.04504 R15 2.55395 0.00061 0.00000 0.00023 0.00023 2.55417 R16 2.59996 0.00074 0.00000 0.00064 0.00064 2.60060 R17 2.05074 0.00017 0.00000 0.00032 0.00032 2.05106 R18 2.85817 -0.00018 0.00000 -0.00074 -0.00074 2.85742 R19 2.75083 0.00011 0.00000 -0.00087 -0.00087 2.74997 R20 2.06546 0.00001 0.00000 0.00012 0.00012 2.06559 R21 2.06553 0.00001 0.00000 0.00032 0.00032 2.06585 R22 2.85542 0.00051 0.00000 0.00056 0.00056 2.85599 R23 2.75564 -0.00134 0.00000 0.00008 0.00008 2.75571 R24 2.06418 -0.00012 0.00000 0.00007 0.00007 2.06424 R25 2.06660 0.00009 0.00000 -0.00010 -0.00010 2.06650 R26 2.66555 0.00022 0.00000 0.00021 0.00021 2.66576 R27 2.64381 0.00003 0.00000 -0.00035 -0.00036 2.64345 R28 2.61116 0.00033 0.00000 0.00065 0.00063 2.61179 R29 2.56305 -0.00009 0.00000 -0.00044 -0.00044 2.56261 R30 2.54219 -0.00011 0.00000 0.00023 0.00022 2.54242 R31 2.53740 -0.00050 0.00000 -0.00080 -0.00080 2.53661 R32 2.62172 0.00017 0.00000 -0.00116 -0.00115 2.62058 R33 2.90448 0.00001 0.00000 -0.00074 -0.00075 2.90374 R34 2.71715 -0.00005 0.00000 -0.00144 -0.00146 2.71569 R35 2.07155 0.00015 0.00000 0.00038 0.00038 2.07193 R36 2.91026 -0.00063 0.00000 0.00105 0.00105 2.91130 R37 2.70501 0.00016 0.00000 0.00086 0.00086 2.70587 R38 2.06995 0.00084 0.00000 0.00072 0.00072 2.07067 R39 2.91238 0.00111 0.00000 0.00120 0.00122 2.91360 R40 2.68873 0.00050 0.00000 0.00008 0.00008 2.68881 R41 2.07501 -0.00007 0.00000 0.00009 0.00009 2.07510 R42 2.91175 -0.00004 0.00000 -0.00041 -0.00041 2.91134 R43 2.63986 -0.00015 0.00000 -0.00065 -0.00065 2.63921 R44 2.07479 -0.00022 0.00000 -0.00017 -0.00017 2.07462 R45 2.89492 -0.00019 0.00000 0.00101 0.00103 2.89595 R46 2.67861 -0.00135 0.00000 -0.00228 -0.00228 2.67633 R47 2.06798 0.00036 0.00000 0.00094 0.00094 2.06892 R48 2.95617 0.00032 0.00000 -0.00145 -0.00145 2.95472 R49 2.68122 0.00078 0.00000 0.00142 0.00142 2.68264 R50 2.07257 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0.00100 0.00000 0.01894 0.01894 1.22557 D99 -0.88520 0.00068 0.00000 0.01912 0.01912 -0.86607 D100 -0.74980 0.00019 0.00000 0.01098 0.01098 -0.73882 D101 -2.96131 0.00058 0.00000 0.01410 0.01410 -2.94721 D102 1.23005 0.00025 0.00000 0.01428 0.01428 1.24433 D103 1.29312 0.00026 0.00000 0.01406 0.01406 1.30718 D104 -0.91840 0.00065 0.00000 0.01718 0.01718 -0.90122 D105 -3.01022 0.00033 0.00000 0.01736 0.01736 -2.99286 D106 2.75633 -0.00048 0.00000 -0.01783 -0.01784 2.73849 D107 0.61720 -0.00053 0.00000 -0.01183 -0.01183 0.60536 D108 -1.40723 0.00006 0.00000 -0.01574 -0.01574 -1.42298 D109 0.61849 0.00018 0.00000 0.00433 0.00429 0.62278 D110 -1.35798 0.00053 0.00000 0.00440 0.00438 -1.35361 D111 2.72825 0.00006 0.00000 0.00331 0.00328 2.73153 D112 2.65156 0.00034 0.00000 0.00763 0.00761 2.65918 D113 0.67509 0.00069 0.00000 0.00770 0.00770 0.68279 D114 -1.52186 0.00022 0.00000 0.00661 0.00660 -1.51526 D115 -1.44802 0.00021 0.00000 0.00839 0.00838 -1.43964 D116 2.85869 0.00056 0.00000 0.00846 0.00847 2.86715 D117 0.66174 0.00009 0.00000 0.00736 0.00737 0.66911 D118 -2.79842 0.00022 0.00000 0.01704 0.01702 -2.78140 D119 1.52528 0.00018 0.00000 0.01686 0.01688 1.54216 D120 -0.65334 0.00010 0.00000 0.01559 0.01559 -0.63775 D121 0.59745 -0.00021 0.00000 -0.00550 -0.00550 0.59194 D122 -1.43624 -0.00026 0.00000 -0.00582 -0.00582 -1.44206 D123 2.70066 -0.00017 0.00000 -0.00413 -0.00414 2.69652 D124 2.78390 -0.00024 0.00000 -0.00447 -0.00448 2.77942 D125 0.75022 -0.00029 0.00000 -0.00479 -0.00479 0.74542 D126 -1.39607 -0.00021 0.00000 -0.00311 -0.00311 -1.39918 D127 -1.39092 -0.00018 0.00000 -0.00770 -0.00770 -1.39862 D128 2.85859 -0.00022 0.00000 -0.00802 -0.00802 2.85056 D129 0.71229 -0.00014 0.00000 -0.00634 -0.00634 0.70596 D130 0.83181 0.00050 0.00000 0.02493 0.02493 0.85674 D131 -1.21417 0.00038 0.00000 0.02376 0.02377 -1.19040 D132 2.94554 0.00052 0.00000 0.02546 0.02545 2.97100 D133 1.51692 0.00008 0.00000 0.01514 0.01514 1.53206 D134 -0.55523 0.00002 0.00000 0.01479 0.01478 -0.54045 D135 -2.61510 -0.00017 0.00000 0.01050 0.01051 -2.60459 D136 -2.76883 0.00042 0.00000 0.01704 0.01703 -2.75180 D137 1.44220 0.00036 0.00000 0.01669 0.01667 1.45888 D138 -0.61766 0.00017 0.00000 0.01239 0.01240 -0.60526 D139 -0.62008 0.00034 0.00000 0.01624 0.01624 -0.60384 D140 -2.69223 0.00028 0.00000 0.01589 0.01588 -2.67635 D141 1.53109 0.00009 0.00000 0.01159 0.01161 1.54270 D142 -0.60474 0.00015 0.00000 -0.00262 -0.00265 -0.60739 D143 -2.50957 0.00005 0.00000 -0.00431 -0.00428 -2.51385 D144 1.61950 0.00031 0.00000 -0.00254 -0.00255 1.61696 D145 1.85780 -0.00014 0.00000 0.00015 0.00015 1.85795 D146 -0.26427 0.00004 0.00000 -0.00078 -0.00078 -0.26505 D147 -2.33414 0.00002 0.00000 0.00044 0.00044 -2.33370 D148 -2.45066 -0.00014 0.00000 -0.00089 -0.00090 -2.45155 D149 1.71046 0.00004 0.00000 -0.00182 -0.00183 1.70863 D150 -0.35941 0.00002 0.00000 -0.00061 -0.00061 -0.36001 D151 -0.26471 -0.00007 0.00000 -0.00013 -0.00013 -0.26484 D152 -2.38678 0.00011 0.00000 -0.00106 -0.00106 -2.38784 D153 1.82654 0.00009 0.00000 0.00015 0.00016 1.82670 D154 -3.04093 0.00004 0.00000 0.00451 0.00451 -3.03642 D155 1.30945 0.00014 0.00000 0.00327 0.00327 1.31272 D156 -0.87678 -0.00003 0.00000 0.00224 0.00224 -0.87454 D157 -2.52333 0.00043 0.00000 0.07208 0.07212 -2.45121 D158 0.85561 0.00019 0.00000 0.04499 0.04501 0.90062 D159 -0.47022 0.00006 0.00000 0.07255 0.07252 -0.39770 D160 2.90872 -0.00017 0.00000 0.04546 0.04542 2.95414 D161 1.58813 0.00062 0.00000 0.07901 0.07902 1.66715 D162 -1.31611 0.00039 0.00000 0.05192 0.05192 -1.26420 D163 0.26107 0.00003 0.00000 -0.02919 -0.02918 0.23189 D164 -1.85612 0.00025 0.00000 -0.02956 -0.02956 -1.88568 D165 2.35704 -0.00001 0.00000 -0.03190 -0.03192 2.32512 D166 -1.21288 -0.00035 0.00000 -0.01768 -0.01769 -1.23057 D167 1.69199 -0.00012 0.00000 -0.00332 -0.00331 1.68868 D168 0.88511 -0.00019 0.00000 -0.01685 -0.01686 0.86824 D169 -2.49321 0.00004 0.00000 -0.00248 -0.00248 -2.49570 D170 2.95714 -0.00013 0.00000 -0.01623 -0.01623 2.94091 D171 -0.42118 0.00010 0.00000 -0.00186 -0.00185 -0.42303 D172 -0.21757 0.00042 0.00000 0.00753 0.00754 -0.21003 D173 -2.41476 -0.00009 0.00000 0.00707 0.00707 -2.40769 D174 1.83688 -0.00007 0.00000 0.00530 0.00530 1.84219 D175 0.00689 -0.00008 0.00000 -0.00029 -0.00029 0.00660 D176 -3.11407 0.00002 0.00000 0.00123 0.00123 -3.11284 D177 -3.14096 -0.00006 0.00000 -0.00127 -0.00127 3.14096 D178 0.02127 0.00004 0.00000 0.00025 0.00025 0.02152 D179 2.97687 0.00007 0.00000 -0.00080 -0.00080 2.97607 D180 0.32058 0.00004 0.00000 0.00634 0.00634 0.32692 D181 -0.18472 -0.00003 0.00000 -0.00228 -0.00228 -0.18700 D182 -2.84101 -0.00006 0.00000 0.00486 0.00486 -2.83615 D183 2.88399 0.00041 0.00000 0.01452 0.01452 2.89850 D184 0.64353 -0.00079 0.00000 0.01299 0.01299 0.65652 D185 -1.24746 0.00067 0.00000 0.01625 0.01626 -1.23121 D186 -0.25305 0.00033 0.00000 0.01581 0.01580 -0.23725 D187 -2.51286 -0.00100 0.00000 0.01429 0.01429 -2.49857 D188 1.89186 0.00098 0.00000 0.01590 0.01590 1.90776 D189 2.55397 0.00038 0.00000 0.02564 0.02564 2.57960 D190 0.34411 -0.00098 0.00000 0.02343 0.02343 0.36754 D191 -1.89945 0.00130 0.00000 0.02704 0.02704 -1.87242 D192 2.92425 0.00134 0.00000 -0.02242 -0.02241 2.90184 D193 0.68087 0.00019 0.00000 -0.02285 -0.02285 0.65802 D194 -1.53862 0.00355 0.00000 -0.02317 -0.02317 -1.56180 D195 3.07791 -0.00046 0.00000 0.02386 0.02385 3.10176 D196 -1.05707 0.00046 0.00000 0.02707 0.02707 -1.03000 D197 1.21236 -0.00126 0.00000 0.02427 0.02427 1.23664 D198 -2.60467 -0.00103 0.00000 -0.03442 -0.03442 -2.63909 D199 -0.40859 -0.00021 0.00000 -0.03707 -0.03707 -0.44566 D200 1.87077 -0.00276 0.00000 -0.03803 -0.03803 1.83274 Item Value Threshold Converged? Maximum Force 0.007178 0.002500 NO RMS Force 0.000684 0.001667 YES Maximum Displacement 0.359386 0.010000 NO RMS Displacement 0.072398 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H29N7O14P2)] Deg. of freedom 213 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -8.129291 2.976948 -1.086638 2 6 0 -4.538618 1.814645 1.092029 3 6 0 8.676373 1.563121 -1.575587 4 6 0 7.537869 0.868376 -2.287836 5 6 0 6.440292 0.423190 -1.663579 6 6 0 7.265153 1.129904 0.452336 7 6 0 -2.711338 -1.607659 -0.037480 8 6 0 2.533445 -1.774568 -1.386672 9 6 0 -5.785239 3.247017 0.147917 10 6 0 -6.431981 4.375935 -0.397266 11 6 0 -6.442125 2.022456 -0.012515 12 6 0 -4.186386 -1.824672 0.214581 13 6 0 3.029698 -0.743272 -0.399626 14 6 0 -5.051932 -1.529234 -1.020189 15 6 0 2.929657 0.700941 -0.926574 16 6 0 -6.380582 -1.085027 -0.376332 17 6 0 3.874461 1.412941 0.060290 18 6 0 -5.881093 -0.333072 0.862030 19 6 0 4.961063 0.323968 0.339904 20 6 0 8.412431 1.607772 -0.078934 21 6 0 9.390962 2.164280 0.886330 22 7 0 -5.885619 5.615816 -0.341409 23 7 0 10.559752 2.649676 0.339810 24 7 0 -7.619096 4.215748 -1.009776 25 7 0 -7.621306 1.829996 -0.624317 26 7 0 -4.598405 3.099129 0.840560 27 7 0 -5.608911 1.089143 0.585610 28 7 0 6.257072 0.544056 -0.278702 29 8 0 -5.187732 -2.719149 -1.788418 30 8 0 1.632741 1.206104 -1.042070 31 8 0 -7.084561 -2.227784 0.075646 32 8 0 3.106418 1.674573 1.225149 33 8 0 -0.420457 -1.644887 3.025064 34 8 0 1.016149 -5.055575 -0.090511 35 8 0 9.210478 2.183740 2.104182 36 8 0 -0.053417 -0.350659 0.817969 37 8 0 -0.277736 -3.192879 -1.420140 38 8 0 -4.668423 -0.954593 1.251795 39 8 0 4.424941 -0.913446 -0.126445 40 8 0 -1.982260 -2.100896 1.121326 41 8 0 2.265389 -3.051843 -0.736103 42 8 0 0.448612 -2.909895 1.065966 43 15 0 -0.490893 -1.620025 1.428398 44 15 0 0.775837 -3.507799 -0.429989 45 1 0 -9.091657 2.900049 -1.588519 46 1 0 -3.744651 1.315966 1.627637 47 1 0 9.625617 1.041369 -1.787387 48 1 0 8.814206 2.580707 -1.988794 49 1 0 7.625431 0.702209 -3.357412 50 1 0 5.649535 -0.107302 -2.177788 51 1 0 7.120128 1.183735 1.526631 52 1 0 -2.384370 -2.176754 -0.911554 53 1 0 -2.487612 -0.546486 -0.175143 54 1 0 3.291111 -1.985091 -2.144863 55 1 0 1.621388 -1.408727 -1.866412 56 1 0 -4.357350 -2.863126 0.522017 57 1 0 2.451984 -0.818899 0.528382 58 1 0 -4.620174 -0.716914 -1.619804 59 1 0 3.375216 0.747347 -1.928860 60 1 0 -7.003741 -0.453643 -1.017946 61 1 0 4.315263 2.330334 -0.348280 62 1 0 -6.595025 -0.411287 1.687056 63 1 0 5.137067 0.273954 1.422661 64 1 0 -6.463685 6.399980 -0.604834 65 1 0 -5.086738 5.773718 0.254204 66 1 0 11.158381 3.161038 0.973415 67 1 0 10.625201 2.883016 -0.639555 68 1 0 -5.435581 -2.474018 -2.693460 69 1 0 1.159742 1.034235 -0.206495 70 1 0 -6.889313 -2.930964 -0.570849 71 1 0 3.638113 2.207596 1.835431 72 1 0 -0.904077 -2.389027 3.421191 73 1 0 0.278978 -5.587023 -0.433654 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1071526 0.0255130 0.0221204 726 basis functions, 1396 primitive gaussians, 726 cartesian basis functions 173 alpha electrons 173 beta electrons nuclear repulsion energy 6012.8933120630 Hartrees. NAtoms= 73 NActive= 73 NUniq= 73 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 1.94D+04 ExpMxC= 2.91D+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) = -2936.90257848 A.U. after 12 cycles Convg = 0.5274D-08 -V/T = 2.0078 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.004177783 RMS 0.000376377 Step number 45 out of a maximum of 421 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.04D+00 RLast= 2.50D-01 DXMaxT set to 3.54D-01 Eigenvalues --- 0.00157 0.00212 0.00312 0.00372 0.00411 Eigenvalues --- 0.00470 0.00571 0.00718 0.00860 0.00998 Eigenvalues --- 0.01080 0.01224 0.01360 0.01430 0.01751 Eigenvalues --- 0.01817 0.01915 0.01983 0.02093 0.02110 Eigenvalues --- 0.02185 0.02234 0.02252 0.02291 0.02334 Eigenvalues --- 0.02346 0.02388 0.02411 0.02554 0.02602 Eigenvalues --- 0.02633 0.02721 0.02795 0.02889 0.03073 Eigenvalues --- 0.03183 0.03238 0.03351 0.03549 0.03624 Eigenvalues --- 0.03785 0.03887 0.04375 0.04497 0.04522 Eigenvalues --- 0.04559 0.04878 0.04981 0.05059 0.05068 Eigenvalues --- 0.05180 0.05301 0.05327 0.05459 0.05540 Eigenvalues --- 0.05644 0.05678 0.05722 0.05776 0.05814 Eigenvalues --- 0.05858 0.05966 0.06067 0.06355 0.06402 Eigenvalues --- 0.06911 0.07097 0.07122 0.07224 0.07378 Eigenvalues --- 0.07833 0.08377 0.08478 0.08782 0.09978 Eigenvalues --- 0.10080 0.10219 0.11131 0.11783 0.11986 Eigenvalues --- 0.13009 0.13539 0.13889 0.14137 0.14638 Eigenvalues --- 0.14837 0.15249 0.15516 0.15824 0.15888 Eigenvalues --- 0.15937 0.15957 0.15989 0.15992 0.15998 Eigenvalues --- 0.16001 0.16004 0.16017 0.16018 0.16081 Eigenvalues --- 0.16105 0.16158 0.16303 0.16532 0.16848 Eigenvalues --- 0.17055 0.17233 0.17764 0.18621 0.18720 Eigenvalues --- 0.19917 0.20380 0.20580 0.21629 0.21987 Eigenvalues --- 0.22059 0.22250 0.22695 0.23182 0.23339 Eigenvalues --- 0.23410 0.23617 0.23864 0.24476 0.24714 Eigenvalues --- 0.24915 0.24960 0.25001 0.25030 0.25084 Eigenvalues --- 0.25408 0.25547 0.26115 0.26376 0.27491 Eigenvalues --- 0.28011 0.28173 0.28228 0.28671 0.28822 Eigenvalues --- 0.30569 0.31989 0.33857 0.33987 0.34039 Eigenvalues --- 0.34152 0.34183 0.34219 0.34237 0.34291 Eigenvalues --- 0.34320 0.34349 0.34474 0.34514 0.34549 Eigenvalues --- 0.34694 0.34728 0.35418 0.37149 0.37603 Eigenvalues --- 0.38142 0.39369 0.39477 0.40144 0.40586 Eigenvalues --- 0.40770 0.41261 0.41592 0.41774 0.42856 Eigenvalues --- 0.43255 0.44102 0.44510 0.48380 0.48400 Eigenvalues --- 0.49269 0.49491 0.50012 0.50602 0.50951 Eigenvalues --- 0.51108 0.51224 0.51437 0.51470 0.52090 Eigenvalues --- 0.52969 0.53118 0.53469 0.54650 0.55280 Eigenvalues --- 0.55677 0.55938 0.56823 0.57411 0.57881 Eigenvalues --- 0.61039 0.61155 0.61176 0.63281 0.65251 Eigenvalues --- 0.68810 0.71687 0.76824 0.78410 0.88572 Eigenvalues --- 0.88968 0.94739 0.95182 0.96559 0.99124 Eigenvalues --- 0.99232 1.00311 1.146681000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.937 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.58259 -0.58259 Cosine: 0.937 > 0.500 Length: 1.067 GDIIS step was calculated using 2 of the last 45 vectors. Iteration 1 RMS(Cart)= 0.06458528 RMS(Int)= 0.00101154 Iteration 2 RMS(Cart)= 0.00219676 RMS(Int)= 0.00004862 Iteration 3 RMS(Cart)= 0.00000257 RMS(Int)= 0.00004861 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004861 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.53592 -0.00003 0.00011 0.00006 0.00017 2.53609 R2 2.52636 -0.00002 0.00006 0.00005 0.00011 2.52647 R3 2.05620 0.00004 0.00018 0.00003 0.00022 2.05642 R4 2.47598 0.00029 0.00019 0.00049 0.00068 2.47666 R5 2.62416 0.00016 0.00012 0.00014 0.00029 2.62445 R6 2.04050 0.00007 0.00011 -0.00014 -0.00002 2.04048 R7 2.85728 -0.00016 -0.00023 -0.00061 -0.00085 2.85643 R8 2.87315 -0.00025 0.00013 -0.00027 -0.00015 2.87300 R9 2.08569 -0.00004 -0.00010 -0.00001 -0.00011 2.08558 R10 2.09173 -0.00001 -0.00003 -0.00020 -0.00023 2.09150 R11 2.53009 -0.00041 -0.00037 -0.00066 -0.00103 2.52906 R12 2.05213 0.00010 0.00024 0.00008 0.00032 2.05245 R13 2.64971 0.00027 0.00057 0.00109 0.00166 2.65137 R14 2.04504 0.00014 0.00015 0.00042 0.00057 2.04561 R15 2.55417 0.00044 0.00013 0.00015 0.00028 2.55445 R16 2.60060 0.00012 0.00037 0.00067 0.00105 2.60164 R17 2.05106 0.00008 0.00019 -0.00010 0.00008 2.05115 R18 2.85742 -0.00015 -0.00043 -0.00087 -0.00130 2.85612 R19 2.74997 0.00042 -0.00050 0.00024 -0.00027 2.74970 R20 2.06559 -0.00003 0.00007 -0.00025 -0.00018 2.06540 R21 2.06585 -0.00002 0.00019 -0.00002 0.00017 2.06602 R22 2.85599 0.00005 0.00033 0.00052 0.00085 2.85684 R23 2.75571 -0.00082 0.00004 0.00116 0.00121 2.75692 R24 2.06424 -0.00008 0.00004 -0.00031 -0.00027 2.06397 R25 2.06650 0.00004 -0.00006 0.00003 -0.00003 2.06647 R26 2.66576 0.00015 0.00012 0.00038 0.00050 2.66626 R27 2.64345 0.00006 -0.00021 -0.00009 -0.00031 2.64314 R28 2.61179 0.00010 0.00037 0.00004 0.00037 2.61216 R29 2.56261 0.00002 -0.00026 -0.00084 -0.00110 2.56151 R30 2.54242 -0.00009 0.00013 0.00010 0.00022 2.54264 R31 2.53661 -0.00028 -0.00046 -0.00036 -0.00082 2.53579 R32 2.62058 -0.00007 -0.00067 -0.00071 -0.00136 2.61922 R33 2.90374 -0.00005 -0.00044 -0.00072 -0.00118 2.90256 R34 2.71569 0.00017 -0.00085 -0.00050 -0.00140 2.71430 R35 2.07193 0.00012 0.00022 0.00048 0.00070 2.07263 R36 2.91130 -0.00056 0.00061 0.00072 0.00134 2.91264 R37 2.70587 0.00017 0.00050 -0.00113 -0.00060 2.70526 R38 2.07067 0.00045 0.00042 0.00075 0.00117 2.07184 R39 2.91360 0.00049 0.00071 0.00063 0.00137 2.91497 R40 2.68881 0.00021 0.00005 -0.00031 -0.00027 2.68854 R41 2.07510 -0.00011 0.00005 -0.00016 -0.00011 2.07500 R42 2.91134 0.00003 -0.00024 0.00068 0.00043 2.91177 R43 2.63921 0.00003 -0.00038 -0.00069 -0.00107 2.63815 R44 2.07462 -0.00016 -0.00010 -0.00010 -0.00020 2.07442 R45 2.89595 -0.00008 0.00060 0.00046 0.00109 2.89704 R46 2.67633 -0.00066 -0.00133 -0.00073 -0.00206 2.67427 R47 2.06892 0.00020 0.00055 0.00044 0.00099 2.06991 R48 2.95472 0.00019 -0.00085 0.00216 0.00129 2.95601 R49 2.68264 0.00044 0.00082 0.00060 0.00143 2.68407 R50 2.07255 -0.00003 -0.00001 0.00009 0.00007 2.07262 R51 2.78578 0.00091 -0.00240 -0.00091 -0.00331 2.78247 R52 2.67833 -0.00007 0.00127 0.00134 0.00261 2.68094 R53 2.06706 -0.00004 0.00017 0.00005 0.00022 2.06728 R54 2.74547 -0.00021 0.00014 -0.00489 -0.00475 2.74072 R55 2.69649 0.00066 0.00022 0.00309 0.00331 2.69980 R56 2.07512 -0.00021 -0.00015 -0.00059 -0.00074 2.07438 R57 2.80225 0.00027 0.00018 0.00015 0.00033 2.80258 R58 2.60506 0.00044 0.00067 0.00069 0.00136 2.60642 R59 2.32683 0.00007 -0.00004 -0.00015 -0.00019 2.32664 R60 1.90709 0.00007 0.00003 -0.00023 -0.00020 1.90689 R61 1.90656 0.00010 -0.00001 -0.00026 -0.00027 1.90630 R62 1.90975 0.00013 0.00028 0.00017 0.00045 1.91019 R63 1.90655 0.00023 0.00029 0.00021 0.00050 1.90705 R64 1.83276 0.00006 -0.00008 0.00005 -0.00004 1.83273 R65 1.84329 0.00037 0.00007 0.00059 0.00065 1.84394 R66 1.84240 -0.00023 -0.00021 -0.00016 -0.00037 1.84203 R67 1.83143 0.00004 0.00000 0.00011 0.00011 1.83154 R68 3.02056 0.00003 0.00040 0.00038 0.00078 3.02134 R69 1.83659 0.00018 0.00024 0.00007 0.00031 1.83690 R70 3.02864 0.00006 0.00034 -0.00010 0.00024 3.02888 R71 1.83567 0.00014 0.00025 0.00008 0.00033 1.83600 R72 2.78714 0.00079 0.00003 0.00011 0.00014 2.78728 R73 2.79628 0.00035 0.00009 -0.00003 0.00006 2.79634 R74 3.01748 0.00046 0.00055 0.00061 0.00115 3.01863 R75 3.00007 -0.00065 -0.00016 -0.00033 -0.00049 2.99957 R76 3.09234 0.00001 -0.00007 -0.00210 -0.00218 3.09016 R77 3.10654 -0.00069 0.00035 0.00144 0.00179 3.10833 A1 2.24940 0.00024 0.00021 0.00064 0.00084 2.25024 A2 2.01298 -0.00016 -0.00028 -0.00058 -0.00087 2.01212 A3 2.02077 -0.00007 0.00011 -0.00004 0.00005 2.02083 A4 1.98999 -0.00007 -0.00056 -0.00049 -0.00102 1.98897 A5 2.19138 -0.00018 -0.00016 -0.00067 -0.00087 2.19051 A6 2.10173 0.00025 0.00080 0.00120 0.00196 2.10370 A7 1.92461 0.00001 0.00005 0.00020 0.00024 1.92485 A8 1.91771 -0.00001 0.00007 -0.00010 -0.00003 1.91767 A9 1.91806 -0.00008 -0.00020 -0.00084 -0.00104 1.91702 A10 1.93060 -0.00001 -0.00017 0.00009 -0.00007 1.93053 A11 1.94130 0.00006 0.00013 0.00047 0.00060 1.94191 A12 1.82953 0.00003 0.00012 0.00017 0.00029 1.82982 A13 2.15367 0.00010 0.00006 -0.00023 -0.00018 2.15349 A14 2.06412 -0.00006 0.00000 -0.00005 -0.00004 2.06408 A15 2.06514 -0.00005 -0.00005 0.00028 0.00022 2.06536 A16 2.14001 0.00009 0.00008 0.00082 0.00090 2.14091 A17 2.14179 -0.00014 -0.00021 -0.00131 -0.00152 2.14027 A18 1.99992 0.00005 0.00012 0.00042 0.00053 2.00045 A19 2.16941 -0.00023 -0.00035 -0.00057 -0.00092 2.16849 A20 2.07708 0.00016 0.00037 0.00117 0.00154 2.07862 A21 2.03647 0.00007 -0.00001 -0.00057 -0.00058 2.03589 A22 1.88320 -0.00000 0.00156 -0.00008 0.00148 1.88468 A23 1.92878 0.00016 -0.00068 0.00173 0.00105 1.92983 A24 1.93901 0.00020 -0.00004 -0.00020 -0.00024 1.93877 A25 1.88645 0.00001 0.00081 -0.00057 0.00023 1.88668 A26 1.90367 -0.00013 -0.00027 0.00076 0.00049 1.90415 A27 1.92141 -0.00023 -0.00129 -0.00162 -0.00290 1.91851 A28 1.94624 -0.00065 0.00060 0.00379 0.00439 1.95063 A29 1.93593 0.00049 -0.00102 -0.00102 -0.00204 1.93389 A30 1.90932 -0.00003 0.00014 0.00059 0.00073 1.91005 A31 1.84247 0.00051 0.00059 -0.00239 -0.00180 1.84067 A32 1.91286 -0.00023 -0.00046 -0.00138 -0.00184 1.91102 A33 1.91609 -0.00008 0.00015 0.00029 0.00045 1.91654 A34 2.02745 0.00001 -0.00068 -0.00036 -0.00103 2.02642 A35 2.30907 0.00006 0.00098 0.00079 0.00177 2.31084 A36 1.94663 -0.00008 -0.00029 -0.00043 -0.00074 1.94590 A37 2.13066 0.00001 0.00025 0.00014 0.00039 2.13105 A38 2.07739 -0.00011 -0.00016 -0.00032 -0.00049 2.07690 A39 2.07501 0.00010 -0.00009 0.00019 0.00009 2.07510 A40 2.20224 0.00011 0.00142 0.00113 0.00253 2.20476 A41 1.83128 0.00016 0.00022 0.00046 0.00072 1.83200 A42 2.24966 -0.00027 -0.00163 -0.00159 -0.00325 2.24641 A43 1.96920 0.00039 -0.00037 0.00150 0.00119 1.97039 A44 1.93974 -0.00026 -0.00129 -0.00326 -0.00445 1.93529 A45 1.91217 -0.00008 0.00093 0.00125 0.00213 1.91431 A46 1.84900 -0.00018 -0.00175 -0.00261 -0.00458 1.84442 A47 1.89610 -0.00005 0.00008 0.00046 0.00057 1.89667 A48 1.89522 0.00017 0.00248 0.00271 0.00522 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-0.26484 -0.00003 -0.00008 0.02472 0.02466 -0.24018 D152 -2.38784 0.00002 -0.00062 0.02220 0.02159 -2.36625 D153 1.82670 0.00001 0.00009 0.02272 0.02282 1.84952 D154 -3.03642 0.00003 0.00262 -0.00540 -0.00282 -3.03924 D155 1.31272 0.00010 0.00191 -0.00843 -0.00648 1.30624 D156 -0.87454 0.00000 0.00130 -0.00618 -0.00488 -0.87942 D157 -2.45121 0.00023 0.04201 0.04410 0.08619 -2.36502 D158 0.90062 0.00014 0.02622 0.02752 0.05379 0.95441 D159 -0.39770 0.00007 0.04225 0.04443 0.08663 -0.31107 D160 2.95414 -0.00001 0.02646 0.02785 0.05424 3.00837 D161 1.66715 0.00036 0.04604 0.04752 0.09358 1.76073 D162 -1.26420 0.00027 0.03025 0.03095 0.06118 -1.20301 D163 0.23189 -0.00000 -0.01700 -0.01694 -0.03392 0.19796 D164 -1.88568 0.00025 -0.01722 -0.01709 -0.03431 -1.91999 D165 2.32512 0.00002 -0.01859 -0.01928 -0.03791 2.28721 D166 -1.23057 -0.00017 -0.01030 0.06012 0.04984 -1.18072 D167 1.68868 -0.00002 -0.00193 0.04997 0.04806 1.73674 D168 0.86824 -0.00006 -0.00982 0.06341 0.05356 0.92181 D169 -2.49570 0.00009 -0.00145 0.05326 0.05178 -2.44391 D170 2.94091 -0.00006 -0.00945 0.06290 0.05344 2.99436 D171 -0.42303 0.00008 -0.00108 0.05274 0.05166 -0.37137 D172 -0.21003 0.00025 0.00439 -0.02230 -0.01790 -0.22792 D173 -2.40769 -0.00013 0.00412 -0.02919 -0.02506 -2.43275 D174 1.84219 -0.00001 0.00309 -0.02617 -0.02309 1.81910 D175 0.00660 -0.00004 -0.00017 -0.00167 -0.00184 0.00476 D176 -3.11284 0.00001 0.00072 -0.00116 -0.00044 -3.11328 D177 3.14096 -0.00002 -0.00074 -0.00295 -0.00369 3.13727 D178 0.02152 0.00002 0.00015 -0.00244 -0.00229 0.01923 D179 2.97607 0.00003 -0.00047 -0.00209 -0.00255 2.97352 D180 0.32692 0.00001 0.00369 0.00514 0.00883 0.33575 D181 -0.18700 -0.00001 -0.00133 -0.00258 -0.00390 -0.19090 D182 -2.83615 -0.00004 0.00283 0.00465 0.00747 -2.82868 D183 2.89850 0.00022 0.00846 0.00107 0.00953 2.90804 D184 0.65652 -0.00018 0.00757 0.00200 0.00957 0.66609 D185 -1.23121 0.00023 0.00947 0.00230 0.01178 -1.21943 D186 -0.23725 0.00020 0.00921 -0.00083 0.00837 -0.22887 D187 -2.49857 -0.00050 0.00832 -0.00119 0.00714 -2.49144 D188 1.90776 0.00056 0.00926 -0.00226 0.00700 1.91477 D189 2.57960 0.00017 0.01494 -0.00764 0.00729 2.58690 D190 0.36754 -0.00045 0.01365 -0.00674 0.00691 0.37445 D191 -1.87242 0.00030 0.01575 -0.00726 0.00849 -1.86393 D192 2.90184 0.00085 -0.01306 0.01365 0.00059 2.90243 D193 0.65802 0.00012 -0.01331 0.01452 0.00121 0.65923 D194 -1.56180 0.00199 -0.01350 0.01372 0.00022 -1.56158 D195 3.10176 -0.00035 0.01390 -0.01898 -0.00509 3.09667 D196 -1.03000 -0.00004 0.01577 -0.01988 -0.00411 -1.03411 D197 1.23664 -0.00068 0.01414 -0.02114 -0.00700 1.22964 D198 -2.63909 -0.00081 -0.02005 0.01413 -0.00593 -2.64502 D199 -0.44566 -0.00022 -0.02160 0.01344 -0.00816 -0.45382 D200 1.83274 -0.00164 -0.02215 0.01581 -0.00635 1.82639 Item Value Threshold Converged? Maximum Force 0.004178 0.002500 NO RMS Force 0.000376 0.001667 YES Maximum Displacement 0.454873 0.010000 NO RMS Displacement 0.065060 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H29N7O14P2)] Deg. of freedom 213 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -8.237644 2.957746 -0.919855 2 6 0 -4.487790 1.814315 0.980962 3 6 0 8.669203 1.606284 -1.560203 4 6 0 7.525650 0.935626 -2.286362 5 6 0 6.420891 0.495114 -1.672714 6 6 0 7.241937 1.168390 0.456390 7 6 0 -2.668260 -1.649592 -0.059257 8 6 0 2.553298 -1.814538 -1.367068 9 6 0 -5.808841 3.242271 0.134311 10 6 0 -6.501061 4.367383 -0.361332 11 6 0 -6.470410 2.014877 0.024064 12 6 0 -4.148165 -1.839658 0.181723 13 6 0 3.022199 -0.748685 -0.402935 14 6 0 -5.000022 -1.531132 -1.058577 15 6 0 2.888786 0.677353 -0.972348 16 6 0 -6.333022 -1.090226 -0.419727 17 6 0 3.826954 1.441944 -0.018701 18 6 0 -5.841453 -0.341192 0.824279 19 6 0 4.928278 0.381012 0.310532 20 6 0 8.395703 1.641807 -0.065100 21 6 0 9.374516 2.182750 0.908954 22 7 0 -5.959764 5.610022 -0.347000 23 7 0 10.551443 2.659065 0.370139 24 7 0 -7.729757 4.199435 -0.883336 25 7 0 -7.690109 1.813390 -0.497839 26 7 0 -4.572466 3.098954 0.735627 27 7 0 -5.592345 1.085621 0.559386 28 7 0 6.231828 0.599786 -0.286412 29 8 0 -5.130807 -2.710797 -1.843051 30 8 0 1.582275 1.154885 -1.090417 31 8 0 -7.038350 -2.233734 0.024780 32 8 0 3.055037 1.747248 1.133826 33 8 0 -0.415124 -1.630658 3.035452 34 8 0 1.066499 -5.083785 -0.008858 35 8 0 9.188435 2.196068 2.125945 36 8 0 -0.033041 -0.364951 0.814417 37 8 0 -0.238338 -3.263270 -1.383342 38 8 0 -4.618442 -0.950045 1.206670 39 8 0 4.420633 -0.880820 -0.126711 40 8 0 -1.957050 -2.119747 1.119890 41 8 0 2.300888 -3.082378 -0.690858 42 8 0 0.473832 -2.919510 1.099975 43 15 0 -0.470780 -1.628099 1.437599 44 15 0 0.814348 -3.545649 -0.382440 45 1 0 -9.232532 2.875045 -1.352932 46 1 0 -3.654917 1.320721 1.459086 47 1 0 9.611795 1.071992 -1.770137 48 1 0 8.824728 2.624923 -1.964102 49 1 0 7.615471 0.783696 -3.358036 50 1 0 5.627713 -0.021059 -2.198280 51 1 0 7.090775 1.212685 1.530320 52 1 0 -2.338819 -2.245176 -0.914428 53 1 0 -2.428925 -0.595753 -0.224881 54 1 0 3.322852 -2.029790 -2.111629 55 1 0 1.639614 -1.478317 -1.865001 56 1 0 -4.342032 -2.873466 0.492537 57 1 0 2.443564 -0.812189 0.526137 58 1 0 -4.558282 -0.712947 -1.642642 59 1 0 3.321595 0.700925 -1.980882 60 1 0 -6.952711 -0.456274 -1.063058 61 1 0 4.256753 2.345363 -0.468190 62 1 0 -6.557568 -0.436939 1.645712 63 1 0 5.083318 0.369633 1.397185 64 1 0 -6.555860 6.391108 -0.576837 65 1 0 -5.113511 5.772815 0.177374 66 1 0 11.150162 3.162661 1.010222 67 1 0 10.620268 2.903624 -0.606526 68 1 0 -5.366680 -2.453382 -2.747863 69 1 0 1.125385 1.010329 -0.240427 70 1 0 -6.841101 -2.932082 -0.626033 71 1 0 3.581477 2.310117 1.721540 72 1 0 -0.892220 -2.376356 3.436928 73 1 0 0.338296 -5.628730 -0.350478 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1066744 0.0255626 0.0221075 726 basis functions, 1396 primitive gaussians, 726 cartesian basis functions 173 alpha electrons 173 beta electrons nuclear repulsion energy 6013.4911632184 Hartrees. NAtoms= 73 NActive= 73 NUniq= 73 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 1.94D+04 ExpMxC= 2.91D+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) = -2936.90275605 A.U. after 11 cycles Convg = 0.9660D-08 -V/T = 2.0078 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000977625 RMS 0.000170114 Step number 46 out of a maximum of 421 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.09D+00 RLast= 3.00D-01 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00159 0.00182 0.00323 0.00374 0.00418 Eigenvalues --- 0.00469 0.00579 0.00718 0.00864 0.00943 Eigenvalues --- 0.01065 0.01242 0.01360 0.01431 0.01750 Eigenvalues --- 0.01805 0.01889 0.01946 0.02014 0.02096 Eigenvalues --- 0.02185 0.02234 0.02248 0.02294 0.02334 Eigenvalues --- 0.02344 0.02385 0.02411 0.02558 0.02600 Eigenvalues --- 0.02636 0.02728 0.02777 0.02887 0.03092 Eigenvalues --- 0.03180 0.03225 0.03328 0.03563 0.03600 Eigenvalues --- 0.03768 0.03861 0.04363 0.04505 0.04528 Eigenvalues --- 0.04569 0.04872 0.05014 0.05058 0.05090 Eigenvalues --- 0.05190 0.05294 0.05338 0.05448 0.05524 Eigenvalues --- 0.05645 0.05679 0.05713 0.05767 0.05845 Eigenvalues --- 0.05863 0.05971 0.06051 0.06321 0.06384 Eigenvalues --- 0.06727 0.07090 0.07115 0.07194 0.07483 Eigenvalues --- 0.07861 0.08346 0.08495 0.08869 0.09980 Eigenvalues --- 0.10115 0.10178 0.11136 0.11797 0.12039 Eigenvalues --- 0.12941 0.13610 0.13894 0.14132 0.14583 Eigenvalues --- 0.14843 0.15256 0.15533 0.15807 0.15864 Eigenvalues --- 0.15919 0.15974 0.15991 0.15996 0.15998 Eigenvalues --- 0.16000 0.16006 0.16018 0.16033 0.16078 Eigenvalues --- 0.16108 0.16145 0.16230 0.16570 0.16921 Eigenvalues --- 0.17055 0.17311 0.17829 0.18707 0.18744 Eigenvalues --- 0.19891 0.20409 0.20566 0.21678 0.21947 Eigenvalues --- 0.22072 0.22293 0.22808 0.23165 0.23344 Eigenvalues --- 0.23417 0.23626 0.23843 0.24417 0.24632 Eigenvalues --- 0.24885 0.24964 0.25001 0.25032 0.25096 Eigenvalues --- 0.25427 0.25541 0.25751 0.26351 0.27478 Eigenvalues --- 0.27867 0.28149 0.28306 0.28680 0.28906 Eigenvalues --- 0.30496 0.31481 0.33852 0.33940 0.34043 Eigenvalues --- 0.34160 0.34188 0.34220 0.34242 0.34291 Eigenvalues --- 0.34318 0.34349 0.34477 0.34504 0.34534 Eigenvalues --- 0.34583 0.34723 0.35362 0.37140 0.37509 Eigenvalues --- 0.38111 0.39267 0.39510 0.40009 0.40561 Eigenvalues --- 0.40851 0.41256 0.41657 0.41791 0.42961 Eigenvalues --- 0.43253 0.44097 0.44508 0.48380 0.48401 Eigenvalues --- 0.49277 0.49476 0.50027 0.50602 0.50891 Eigenvalues --- 0.51108 0.51223 0.51438 0.51481 0.52074 Eigenvalues --- 0.52917 0.53132 0.53501 0.54708 0.55243 Eigenvalues --- 0.55611 0.55934 0.56797 0.57398 0.57975 Eigenvalues --- 0.61039 0.61154 0.61178 0.63306 0.65245 Eigenvalues --- 0.68851 0.71672 0.76825 0.78428 0.87710 Eigenvalues --- 0.89558 0.94829 0.95204 0.96255 0.99124 Eigenvalues --- 0.99202 1.00233 1.129401000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.066 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.06643 0.36546 -0.26126 -0.32829 0.09218 DIIS coeff's: 0.02661 0.01980 0.08597 -0.01997 -0.04691 Cosine: 0.727 > 0.500 Length: 1.126 GDIIS step was calculated using 10 of the last 46 vectors. Iteration 1 RMS(Cart)= 0.02832037 RMS(Int)= 0.00013174 Iteration 2 RMS(Cart)= 0.00034443 RMS(Int)= 0.00002000 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00002000 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.53609 0.00009 0.00012 0.00009 0.00021 2.53630 R2 2.52647 -0.00002 0.00016 0.00001 0.00017 2.52664 R3 2.05642 -0.00001 0.00000 0.00004 0.00004 2.05646 R4 2.47666 0.00021 0.00040 0.00031 0.00072 2.47738 R5 2.62445 -0.00026 -0.00063 -0.00054 -0.00118 2.62327 R6 2.04048 -0.00001 0.00012 -0.00005 0.00007 2.04055 R7 2.85643 0.00001 0.00011 0.00006 0.00016 2.85658 R8 2.87300 -0.00021 -0.00068 -0.00017 -0.00086 2.87214 R9 2.08558 -0.00001 0.00004 -0.00002 0.00002 2.08560 R10 2.09150 0.00001 -0.00009 0.00001 -0.00008 2.09142 R11 2.52906 -0.00004 -0.00006 -0.00005 -0.00012 2.52895 R12 2.05245 0.00001 0.00013 0.00011 0.00024 2.05269 R13 2.65137 0.00006 0.00065 0.00023 0.00090 2.65227 R14 2.04561 0.00004 0.00028 0.00004 0.00032 2.04593 R15 2.55445 0.00018 0.00019 0.00002 0.00021 2.55467 R16 2.60164 -0.00026 0.00019 -0.00061 -0.00039 2.60125 R17 2.05115 0.00003 0.00012 0.00010 0.00022 2.05137 R18 2.85612 0.00003 0.00038 -0.00030 0.00008 2.85620 R19 2.74970 0.00043 0.00068 0.00049 0.00117 2.75087 R20 2.06540 -0.00004 0.00015 -0.00026 -0.00011 2.06529 R21 2.06602 -0.00001 -0.00004 -0.00006 -0.00011 2.06592 R22 2.85684 -0.00007 -0.00058 0.00029 -0.00029 2.85655 R23 2.75692 -0.00032 -0.00027 0.00011 -0.00015 2.75677 R24 2.06397 -0.00002 0.00006 -0.00011 -0.00005 2.06392 R25 2.06647 0.00005 -0.00009 0.00011 0.00002 2.06649 R26 2.66626 -0.00001 -0.00012 0.00013 0.00001 2.66627 R27 2.64314 -0.00005 -0.00019 -0.00008 -0.00027 2.64287 R28 2.61216 0.00003 0.00019 0.00005 0.00025 2.61241 R29 2.56151 0.00022 -0.00006 0.00004 -0.00002 2.56149 R30 2.54264 0.00002 0.00005 0.00005 0.00011 2.54275 R31 2.53579 -0.00001 0.00010 -0.00005 0.00005 2.53584 R32 2.61922 -0.00033 -0.00030 -0.00060 -0.00091 2.61831 R33 2.90256 -0.00006 -0.00010 -0.00025 -0.00034 2.90222 R34 2.71430 0.00049 0.00025 0.00068 0.00094 2.71524 R35 2.07263 -0.00003 0.00003 -0.00003 -0.00000 2.07263 R36 2.91264 -0.00033 -0.00035 -0.00030 -0.00065 2.91199 R37 2.70526 -0.00001 -0.00106 0.00007 -0.00098 2.70428 R38 2.07184 -0.00007 0.00013 0.00007 0.00021 2.07204 R39 2.91497 -0.00025 0.00031 0.00014 0.00044 2.91541 R40 2.68854 0.00006 0.00020 -0.00006 0.00014 2.68868 R41 2.07500 -0.00005 -0.00025 0.00001 -0.00025 2.07475 R42 2.91177 0.00024 0.00048 0.00084 0.00133 2.91310 R43 2.63815 0.00026 0.00065 0.00031 0.00096 2.63910 R44 2.07442 -0.00003 -0.00039 -0.00001 -0.00040 2.07402 R45 2.89704 0.00013 -0.00030 0.00048 0.00018 2.89722 R46 2.67427 -0.00009 -0.00074 -0.00035 -0.00109 2.67318 R47 2.06991 0.00006 0.00023 0.00008 0.00031 2.07022 R48 2.95601 -0.00019 -0.00021 -0.00033 -0.00055 2.95546 R49 2.68407 -0.00013 0.00024 -0.00001 0.00023 2.68430 R50 2.07262 -0.00003 -0.00019 -0.00001 -0.00020 2.07242 R51 2.78247 0.00071 0.00135 0.00099 0.00234 2.78481 R52 2.68094 -0.00062 -0.00110 -0.00082 -0.00192 2.67902 R53 2.06728 -0.00007 -0.00020 -0.00016 -0.00036 2.06692 R54 2.74072 0.00006 0.00011 -0.00061 -0.00049 2.74023 R55 2.69980 0.00004 0.00015 0.00051 0.00064 2.70044 R56 2.07438 0.00005 -0.00015 0.00018 0.00003 2.07441 R57 2.80258 0.00022 0.00088 0.00035 0.00122 2.80380 R58 2.60642 0.00016 0.00034 0.00058 0.00092 2.60734 R59 2.32664 -0.00007 -0.00033 -0.00012 -0.00044 2.32620 R60 1.90689 0.00003 0.00001 0.00000 0.00002 1.90691 R61 1.90630 0.00008 0.00010 0.00004 0.00014 1.90644 R62 1.91019 0.00000 -0.00006 0.00016 0.00011 1.91030 R63 1.90705 0.00003 -0.00000 0.00014 0.00014 1.90719 R64 1.83273 0.00001 -0.00004 -0.00000 -0.00004 1.83268 R65 1.84394 -0.00008 0.00005 -0.00013 -0.00008 1.84386 R66 1.84203 0.00010 -0.00001 0.00015 0.00014 1.84217 R67 1.83154 -0.00000 -0.00004 0.00003 -0.00001 1.83153 R68 3.02134 -0.00049 0.00004 -0.00043 -0.00039 3.02095 R69 1.83690 0.00007 0.00031 0.00011 0.00041 1.83731 R70 3.02888 -0.00002 0.00052 -0.00017 0.00036 3.02923 R71 1.83600 0.00001 0.00023 0.00007 0.00030 1.83630 R72 2.78728 0.00042 0.00033 0.00019 0.00052 2.78780 R73 2.79634 0.00024 0.00007 0.00027 0.00034 2.79668 R74 3.01863 0.00020 0.00031 0.00018 0.00049 3.01912 R75 2.99957 0.00026 0.00083 0.00006 0.00090 3.00047 R76 3.09016 0.00069 0.00109 0.00031 0.00140 3.09157 R77 3.10833 -0.00077 -0.00045 -0.00024 -0.00069 3.10764 A1 2.25024 -0.00002 0.00004 0.00004 0.00008 2.25032 A2 2.01212 0.00000 0.00002 -0.00017 -0.00015 2.01196 A3 2.02083 0.00002 -0.00005 0.00013 0.00008 2.02090 A4 1.98897 -0.00013 -0.00019 -0.00029 -0.00050 1.98848 A5 2.19051 -0.00005 -0.00016 -0.00052 -0.00069 2.18981 A6 2.10370 0.00018 0.00038 0.00083 0.00120 2.10490 A7 1.92485 -0.00000 -0.00018 0.00016 -0.00005 1.92480 A8 1.91767 -0.00001 -0.00036 -0.00002 -0.00037 1.91731 A9 1.91702 -0.00002 0.00004 -0.00043 -0.00038 1.91664 A10 1.93053 0.00001 0.00043 -0.00007 0.00036 1.93089 A11 1.94191 -0.00000 -0.00016 0.00018 0.00002 1.94193 A12 1.82982 0.00002 0.00025 0.00018 0.00042 1.83024 A13 2.15349 -0.00001 0.00059 -0.00033 0.00027 2.15376 A14 2.06408 -0.00000 -0.00041 0.00013 -0.00028 2.06380 A15 2.06536 0.00001 -0.00019 0.00021 0.00001 2.06538 A16 2.14091 -0.00002 -0.00066 -0.00004 -0.00065 2.14026 A17 2.14027 0.00001 -0.00015 0.00040 0.00023 2.14050 A18 2.00045 0.00001 0.00086 -0.00028 0.00056 2.00101 A19 2.16849 -0.00002 -0.00010 -0.00037 -0.00043 2.16805 A20 2.07862 -0.00000 -0.00028 0.00041 0.00011 2.07873 A21 2.03589 0.00003 0.00039 -0.00003 0.00034 2.03622 A22 1.88468 0.00001 -0.00174 0.00069 -0.00105 1.88363 A23 1.92983 0.00004 0.00060 0.00012 0.00071 1.93054 A24 1.93877 0.00017 0.00093 0.00120 0.00213 1.94090 A25 1.88668 0.00000 0.00036 -0.00057 -0.00021 1.88647 A26 1.90415 -0.00013 -0.00067 -0.00025 -0.00092 1.90323 A27 1.91851 -0.00009 0.00046 -0.00121 -0.00075 1.91776 A28 1.95063 -0.00026 -0.00106 0.00056 -0.00050 1.95013 A29 1.93389 -0.00000 0.00015 -0.00002 0.00014 1.93403 A30 1.91005 0.00014 -0.00073 0.00010 -0.00064 1.90940 A31 1.84067 0.00026 0.00067 0.00008 0.00076 1.84143 A32 1.91102 -0.00011 0.00040 -0.00066 -0.00028 1.91074 A33 1.91654 -0.00002 0.00066 -0.00008 0.00058 1.91712 A34 2.02642 -0.00006 0.00009 -0.00039 -0.00030 2.02612 A35 2.31084 0.00010 -0.00012 0.00073 0.00061 2.31145 A36 1.94590 -0.00004 0.00002 -0.00033 -0.00031 1.94559 A37 2.13105 -0.00005 -0.00012 -0.00004 -0.00017 2.13089 A38 2.07690 -0.00004 -0.00011 -0.00011 -0.00023 2.07667 A39 2.07510 0.00009 0.00026 0.00014 0.00040 2.07550 A40 2.20476 0.00017 0.00018 0.00077 0.00096 2.20572 A41 1.83200 0.00000 -0.00013 0.00020 0.00006 1.83207 A42 2.24641 -0.00018 -0.00004 -0.00097 -0.00101 2.24540 A43 1.97039 0.00016 0.00231 0.00093 0.00322 1.97360 A44 1.93529 -0.00002 -0.00013 -0.00074 -0.00089 1.93440 A45 1.91431 -0.00006 -0.00117 0.00005 -0.00111 1.91320 A46 1.84442 -0.00010 0.00074 -0.00097 -0.00019 1.84423 A47 1.89667 0.00001 -0.00084 -0.00005 -0.00088 1.89579 A48 1.90044 0.00001 -0.00095 0.00077 -0.00020 1.90024 A49 1.97127 0.00031 0.00094 0.00044 0.00139 1.97266 A50 1.94010 -0.00016 0.00004 0.00061 0.00067 1.94077 A51 1.91336 -0.00006 -0.00059 -0.00090 -0.00149 1.91187 A52 1.81444 -0.00002 0.00046 -0.00044 -0.00003 1.81441 A53 1.89755 -0.00026 -0.00105 -0.00061 -0.00167 1.89588 A54 1.92485 0.00019 0.00024 0.00096 0.00120 1.92605 A55 1.77445 0.00008 -0.00014 0.00007 -0.00003 1.77442 A56 1.90676 0.00011 0.00002 0.00059 0.00058 1.90734 A57 1.93487 -0.00011 0.00045 -0.00017 0.00028 1.93515 A58 1.96701 -0.00020 -0.00096 -0.00114 -0.00211 1.96490 A59 1.93367 -0.00002 -0.00027 0.00009 -0.00020 1.93347 A60 1.94070 0.00013 0.00083 0.00052 0.00137 1.94207 A61 1.74950 0.00014 0.00014 0.00020 0.00029 1.74979 A62 2.01388 -0.00041 -0.00084 -0.00086 -0.00169 2.01220 A63 1.90197 0.00008 0.00140 0.00024 0.00164 1.90361 A64 2.04028 0.00023 -0.00012 0.00073 0.00061 2.04089 A65 1.89431 -0.00013 0.00024 -0.00015 0.00010 1.89441 A66 1.85870 0.00009 -0.00057 -0.00013 -0.00070 1.85800 A67 1.77076 -0.00007 -0.00003 0.00055 0.00053 1.77129 A68 1.90692 -0.00004 -0.00091 0.00024 -0.00068 1.90624 A69 1.99444 0.00000 0.00028 -0.00096 -0.00068 1.99375 A70 1.87521 0.00015 0.00113 0.00150 0.00263 1.87784 A71 1.95543 0.00003 -0.00038 -0.00056 -0.00096 1.95447 A72 1.95000 -0.00007 -0.00004 -0.00051 -0.00054 1.94945 A73 1.79506 -0.00017 0.00029 -0.00005 0.00020 1.79526 A74 1.85248 0.00014 -0.00008 0.00050 0.00042 1.85290 A75 1.97543 -0.00002 -0.00069 -0.00040 -0.00107 1.97436 A76 1.93653 -0.00001 0.00075 0.00072 0.00147 1.93800 A77 1.94875 0.00011 -0.00021 -0.00045 -0.00064 1.94811 A78 1.94815 -0.00007 -0.00002 -0.00023 -0.00026 1.94790 A79 1.96245 -0.00023 -0.00273 -0.00017 -0.00292 1.95954 A80 1.86028 0.00023 0.00026 0.00153 0.00180 1.86207 A81 1.93547 0.00008 0.00341 -0.00084 0.00255 1.93803 A82 1.89496 -0.00009 -0.00107 -0.00010 -0.00119 1.89377 A83 1.90779 0.00002 -0.00011 -0.00205 -0.00215 1.90564 A84 1.90114 0.00000 0.00027 0.00183 0.00207 1.90321 A85 2.03071 -0.00019 -0.00156 -0.00140 -0.00293 2.02778 A86 1.85922 0.00010 0.00033 -0.00002 0.00025 1.85947 A87 1.89107 -0.00007 -0.00024 0.00069 0.00046 1.89153 A88 1.90353 -0.00008 -0.00102 -0.00013 -0.00113 1.90240 A89 1.85674 0.00026 0.00216 0.00132 0.00348 1.86022 A90 1.92196 -0.00003 0.00038 -0.00047 -0.00009 1.92188 A91 2.12322 0.00002 0.00023 0.00020 0.00043 2.12365 A92 2.13611 -0.00012 -0.00047 -0.00009 -0.00056 2.13555 A93 2.02382 0.00009 0.00024 -0.00011 0.00013 2.02395 A94 2.01813 -0.00008 -0.00072 0.00005 -0.00068 2.01745 A95 2.15723 0.00004 0.00026 -0.00001 0.00026 2.15749 A96 2.10758 0.00004 0.00046 -0.00006 0.00040 2.10798 A97 2.06156 0.00006 0.00058 0.00038 0.00099 2.06255 A98 2.08110 -0.00008 -0.00048 -0.00030 -0.00074 2.08036 A99 2.08179 -0.00004 -0.00016 0.00008 -0.00004 2.08175 A100 2.01539 0.00002 0.00012 -0.00026 -0.00012 2.01528 A101 2.11760 -0.00001 0.00030 -0.00051 -0.00019 2.11741 A102 2.03947 0.00001 0.00052 -0.00046 0.00008 2.03955 A103 2.06194 0.00006 0.00004 0.00023 0.00027 2.06221 A104 1.94604 -0.00010 -0.00025 -0.00052 -0.00077 1.94527 A105 1.81403 -0.00004 -0.00013 0.00014 0.00001 1.81405 A106 1.84348 0.00020 0.00044 0.00032 0.00079 1.84426 A107 2.19986 0.00077 0.00148 0.00515 0.00669 2.20655 A108 2.22936 -0.00098 -0.00250 -0.00464 -0.00709 2.22227 A109 2.05448 0.00002 0.00011 0.00038 0.00040 2.05488 A110 2.11360 -0.00004 -0.00016 0.00023 -0.00010 2.11350 A111 2.09402 0.00006 0.00149 0.00132 0.00261 2.09664 A112 1.89305 0.00004 0.00015 0.00025 0.00041 1.89346 A113 1.89005 -0.00024 -0.00170 0.00021 -0.00148 1.88857 A114 1.84246 0.00032 0.00018 0.00149 0.00167 1.84413 A115 1.89830 -0.00006 -0.00025 0.00014 -0.00011 1.89819 A116 1.97895 0.00013 0.00063 0.00041 0.00105 1.98000 A117 1.91600 0.00013 0.00035 0.00023 0.00059 1.91659 A118 1.93448 -0.00010 -0.00039 0.00002 -0.00028 1.93421 A119 1.90142 -0.00001 -0.00060 -0.00017 -0.00086 1.90056 A120 2.11356 0.00028 0.00023 0.00084 0.00107 2.11463 A121 2.10102 -0.00035 -0.00033 0.00236 0.00203 2.10305 A122 2.22218 -0.00076 -0.00053 -0.00018 -0.00072 2.22146 A123 1.99686 0.00018 0.00082 -0.00007 0.00075 1.99761 A124 1.80356 0.00001 0.00060 -0.00037 0.00024 1.80380 A125 1.75684 -0.00029 -0.00080 -0.00099 -0.00179 1.75504 A126 2.04394 -0.00025 -0.00078 -0.00058 -0.00137 2.04257 A127 2.00166 0.00012 0.00070 0.00081 0.00150 2.00316 A128 1.82693 0.00022 -0.00061 0.00112 0.00051 1.82744 A129 2.04058 0.00022 0.00121 -0.00007 0.00114 2.04173 A130 1.74979 -0.00002 -0.00003 -0.00061 -0.00064 1.74915 A131 1.75973 0.00024 0.00016 -0.00093 -0.00077 1.75896 A132 2.07044 -0.00022 -0.00049 -0.00046 -0.00095 2.06948 A133 1.97108 -0.00040 -0.00097 -0.00003 -0.00101 1.97008 A134 1.83163 0.00028 0.00025 0.00218 0.00243 1.83406 D1 0.00258 0.00002 -0.00102 0.00008 -0.00095 0.00163 D2 -3.13952 -0.00005 0.00062 -0.00150 -0.00088 -3.14040 D3 0.00413 -0.00000 0.00084 -0.00007 0.00077 0.00491 D4 -3.13695 0.00007 -0.00081 0.00152 0.00071 -3.13624 D5 0.01524 0.00004 -0.00083 0.00074 -0.00009 0.01514 D6 -3.13194 0.00015 0.00147 0.00401 0.00546 -3.12648 D7 -0.02636 -0.00001 0.00066 0.00081 0.00148 -0.02488 D8 -3.02216 0.00013 0.00397 -0.00438 -0.00045 -3.02261 D9 3.12050 -0.00011 -0.00151 -0.00227 -0.00377 3.11673 D10 0.12470 0.00003 0.00180 -0.00747 -0.00570 0.11901 D11 0.04199 0.00001 0.00008 -0.00032 -0.00024 0.04175 D12 -3.07483 0.00000 0.00029 -0.00077 -0.00049 -3.07531 D13 2.17456 0.00002 0.00026 -0.00031 -0.00006 2.17450 D14 -0.94226 0.00001 0.00046 -0.00077 -0.00031 -0.94256 D15 -2.10444 0.00003 0.00038 -0.00035 0.00003 -2.10442 D16 1.06193 0.00002 0.00058 -0.00081 -0.00022 1.06170 D17 -0.04309 -0.00001 -0.00046 0.00038 -0.00009 -0.04318 D18 3.08891 0.00000 -0.00010 0.00002 -0.00008 3.08883 D19 -2.16806 -0.00001 -0.00017 0.00034 0.00016 -2.16790 D20 0.96394 0.00001 0.00019 -0.00001 0.00018 0.96411 D21 2.08873 -0.00004 -0.00065 0.00006 -0.00060 2.08814 D22 -1.06245 -0.00003 -0.00029 -0.00029 -0.00058 -1.06303 D23 -0.01658 0.00001 0.00137 0.00070 0.00208 -0.01450 D24 -3.09514 -0.00005 0.00029 -0.00102 -0.00071 -3.09585 D25 3.10022 0.00002 0.00117 0.00115 0.00232 3.10254 D26 0.02166 -0.00004 0.00009 -0.00056 -0.00047 0.02119 D27 -0.01278 -0.00004 -0.00240 -0.00109 -0.00349 -0.01627 D28 2.90959 0.00017 0.00328 0.00899 0.01231 2.92190 D29 3.07042 0.00002 -0.00142 0.00052 -0.00091 3.06951 D30 -0.29039 0.00023 0.00425 0.01061 0.01489 -0.27550 D31 0.01981 -0.00001 -0.00059 -0.00088 -0.00147 0.01835 D32 -3.11277 -0.00002 -0.00093 -0.00055 -0.00148 -3.11425 D33 3.13967 0.00000 -0.00028 -0.00032 -0.00059 3.13909 D34 0.00709 -0.00001 -0.00062 0.00001 -0.00060 0.00649 D35 0.01092 0.00004 0.00201 0.00120 0.00321 0.01412 D36 -2.91402 -0.00015 -0.00350 -0.00863 -0.01208 -2.92610 D37 -3.10943 0.00002 0.00171 0.00065 0.00235 -3.10708 D38 0.24882 -0.00017 -0.00380 -0.00918 -0.01294 0.23588 D39 -3.02477 -0.00008 -0.00962 0.00548 -0.00412 -3.02889 D40 1.19255 -0.00004 -0.01198 0.00660 -0.00539 1.18716 D41 -0.90697 0.00000 -0.00995 0.00609 -0.00386 -0.91083 D42 -0.96391 -0.00005 -0.00989 0.00527 -0.00460 -0.96851 D43 -3.02977 -0.00001 -0.01224 0.00639 -0.00587 -3.03564 D44 1.15389 0.00003 -0.01021 0.00587 -0.00434 1.14955 D45 1.17110 -0.00002 -0.00825 0.00464 -0.00359 1.16751 D46 -0.89476 0.00001 -0.01061 0.00576 -0.00486 -0.89962 D47 -2.99428 0.00006 -0.00858 0.00525 -0.00333 -2.99762 D48 -2.76902 0.00014 0.00364 0.00467 0.00831 -2.76071 D49 1.42584 0.00008 0.00371 0.00446 0.00817 1.43401 D50 -0.65996 0.00027 0.00333 0.00639 0.00972 -0.65025 D51 -2.83657 0.00037 0.00794 0.00391 0.01184 -2.82473 D52 1.41491 0.00031 0.00675 0.00378 0.01053 1.42543 D53 -0.71772 0.00021 0.00681 0.00278 0.00958 -0.70814 D54 1.39922 0.00021 0.00765 0.00346 0.01111 1.41033 D55 -0.63250 0.00014 0.00646 0.00333 0.00980 -0.62269 D56 -2.76512 0.00005 0.00652 0.00233 0.00886 -2.75626 D57 -0.71669 0.00015 0.00720 0.00351 0.01072 -0.70598 D58 -2.74841 0.00008 0.00602 0.00338 0.00941 -2.73900 D59 1.40215 -0.00001 0.00608 0.00238 0.00847 1.41062 D60 1.80358 0.00018 0.00596 0.00269 0.00865 1.81223 D61 -2.37686 0.00020 0.00599 0.00303 0.00902 -2.36784 D62 -0.31574 0.00026 0.00733 0.00265 0.00998 -0.30576 D63 -3.11163 0.00001 -0.00030 -0.00008 -0.00039 -3.11202 D64 0.01226 -0.00000 0.00085 -0.00086 -0.00001 0.01225 D65 0.03931 -0.00002 0.00085 -0.00131 -0.00045 0.03886 D66 -3.11998 -0.00004 0.00201 -0.00209 -0.00008 -3.12006 D67 -0.00559 0.00002 -0.00108 0.00094 -0.00014 -0.00573 D68 3.13165 0.00004 0.00062 0.00159 0.00221 3.13386 D69 3.12858 0.00004 -0.00199 0.00192 -0.00008 3.12850 D70 -0.01736 0.00006 -0.00030 0.00257 0.00227 -0.01509 D71 3.13441 -0.00003 -0.00043 -0.00088 -0.00131 3.13310 D72 0.00184 -0.00006 0.00068 -0.00206 -0.00137 0.00047 D73 -2.97374 0.00011 0.00252 -0.00019 0.00234 -2.97140 D74 -0.19592 -0.00007 0.00264 0.00031 0.00295 -0.19296 D75 0.18553 0.00013 0.00137 0.00059 0.00197 0.18750 D76 2.96336 -0.00005 0.00150 0.00109 0.00258 2.96594 D77 -0.01103 -0.00001 0.00006 0.00042 0.00048 -0.01055 D78 3.11344 -0.00003 0.00117 -0.00034 0.00084 3.11427 D79 -0.00228 -0.00001 0.00028 -0.00048 -0.00020 -0.00248 D80 -3.13848 -0.00004 -0.00182 -0.00128 -0.00311 -3.14159 D81 0.02481 -0.00003 -0.00018 -0.00196 -0.00215 0.02266 D82 3.01732 0.00002 -0.00309 0.00446 0.00135 3.01867 D83 -3.12128 -0.00001 0.00157 -0.00129 0.00028 -3.12100 D84 -0.12877 0.00004 -0.00133 0.00513 0.00378 -0.12499 D85 -2.65522 -0.00001 0.00113 -0.00423 -0.00309 -2.65832 D86 1.54562 0.00013 0.00230 -0.00321 -0.00091 1.54471 D87 -0.59902 -0.00004 0.00094 -0.00416 -0.00322 -0.60223 D88 -0.53706 -0.00001 0.00280 -0.00524 -0.00244 -0.53949 D89 -2.61940 0.00013 0.00396 -0.00422 -0.00026 -2.61965 D90 1.51915 -0.00004 0.00260 -0.00517 -0.00256 1.51659 D91 1.50020 -0.00005 0.00167 -0.00487 -0.00319 1.49701 D92 -0.58214 0.00009 0.00284 -0.00386 -0.00101 -0.58315 D93 -2.72678 -0.00008 0.00148 -0.00481 -0.00331 -2.73009 D94 2.36093 0.00018 -0.00067 0.01101 0.01035 2.37127 D95 0.22020 0.00005 -0.00386 0.01091 0.00707 0.22727 D96 -1.81450 0.00009 -0.00281 0.01110 0.00829 -1.80621 D97 -2.83558 0.00006 -0.00055 -0.00120 -0.00175 -2.83733 D98 1.24003 -0.00009 0.00001 -0.00176 -0.00175 1.23829 D99 -0.84920 0.00000 0.00025 -0.00119 -0.00094 -0.85014 D100 -0.73059 0.00002 0.00029 -0.00050 -0.00020 -0.73079 D101 -2.93816 -0.00013 0.00086 -0.00106 -0.00020 -2.93836 D102 1.25579 -0.00003 0.00110 -0.00049 0.00061 1.25640 D103 1.31985 0.00011 0.00031 0.00009 0.00040 1.32025 D104 -0.88773 -0.00004 0.00088 -0.00046 0.00041 -0.88732 D105 -2.97696 0.00005 0.00112 0.00010 0.00122 -2.97575 D106 2.73716 0.00020 0.00397 0.00245 0.00641 2.74358 D107 0.61133 -0.00008 0.00255 0.00187 0.00440 0.61573 D108 -1.42008 0.00014 0.00343 0.00238 0.00580 -1.41428 D109 0.63078 -0.00009 -0.00096 -0.00172 -0.00265 0.62812 D110 -1.34583 -0.00021 -0.00187 -0.00374 -0.00560 -1.35144 D111 2.73835 -0.00009 -0.00130 -0.00252 -0.00381 2.73453 D112 2.66980 0.00000 -0.00145 -0.00149 -0.00293 2.66687 D113 0.69319 -0.00012 -0.00236 -0.00351 -0.00588 0.68731 D114 -1.50582 -0.00000 -0.00179 -0.00230 -0.00409 -1.50990 D115 -1.42629 0.00001 -0.00129 -0.00160 -0.00288 -1.42917 D116 2.88029 -0.00012 -0.00220 -0.00362 -0.00583 2.87446 D117 0.68128 0.00000 -0.00163 -0.00241 -0.00404 0.67724 D118 -2.77863 0.00004 0.00329 0.00435 0.00765 -2.77098 D119 1.54580 -0.00002 0.00399 0.00453 0.00850 1.55430 D120 -0.63747 0.00006 0.00443 0.00489 0.00932 -0.62816 D121 0.57385 0.00002 -0.00296 -0.00077 -0.00375 0.57011 D122 -1.46133 0.00005 -0.00388 -0.00175 -0.00564 -1.46697 D123 2.67918 0.00004 -0.00337 -0.00156 -0.00495 2.67424 D124 2.76358 -0.00026 -0.00402 -0.00128 -0.00531 2.75827 D125 0.72839 -0.00023 -0.00494 -0.00226 -0.00720 0.72119 D126 -1.41428 -0.00024 -0.00443 -0.00207 -0.00650 -1.42078 D127 -1.41837 -0.00008 -0.00465 -0.00108 -0.00573 -1.42410 D128 2.82963 -0.00006 -0.00557 -0.00206 -0.00763 2.82200 D129 0.68696 -0.00007 -0.00506 -0.00186 -0.00693 0.68003 D130 0.87032 -0.00002 0.00499 -0.00563 -0.00064 0.86968 D131 -1.18003 -0.00005 0.00563 -0.00578 -0.00015 -1.18017 D132 2.98316 -0.00011 0.00583 -0.00596 -0.00013 2.98304 D133 1.54921 -0.00001 -0.00431 0.00891 0.00460 1.55381 D134 -0.52519 0.00008 -0.00160 0.00816 0.00656 -0.51862 D135 -2.59205 -0.00009 -0.00390 0.00551 0.00159 -2.59047 D136 -2.73367 -0.00003 -0.00491 0.00996 0.00505 -2.72862 D137 1.47512 0.00006 -0.00221 0.00921 0.00701 1.48213 D138 -0.59174 -0.00011 -0.00451 0.00656 0.00204 -0.58971 D139 -0.58555 0.00001 -0.00443 0.00999 0.00557 -0.57999 D140 -2.65995 0.00010 -0.00172 0.00924 0.00753 -2.65242 D141 1.55637 -0.00007 -0.00402 0.00659 0.00255 1.55892 D142 -0.61141 -0.00001 -0.00030 -0.00437 -0.00466 -0.61607 D143 -2.51884 0.00001 -0.00040 -0.00582 -0.00623 -2.52507 D144 1.61289 -0.00009 -0.00067 -0.00582 -0.00648 1.60641 D145 1.88336 -0.00016 0.00225 0.00092 0.00318 1.88654 D146 -0.24271 -0.00001 0.00435 0.00202 0.00637 -0.23634 D147 -2.31012 -0.00000 0.00386 0.00223 0.00610 -2.30402 D148 -2.42551 -0.00009 0.00261 0.00176 0.00437 -2.42114 D149 1.73161 0.00006 0.00471 0.00286 0.00756 1.73917 D150 -0.33580 0.00007 0.00422 0.00307 0.00729 -0.32851 D151 -0.24018 -0.00010 0.00299 0.00166 0.00466 -0.23552 D152 -2.36625 0.00005 0.00509 0.00276 0.00785 -2.35840 D153 1.84952 0.00007 0.00460 0.00297 0.00758 1.85711 D154 -3.03924 -0.00000 0.00146 0.00442 0.00586 -3.03338 D155 1.30624 0.00012 0.00082 0.00389 0.00473 1.31097 D156 -0.87942 0.00004 0.00054 0.00412 0.00465 -0.87477 D157 -2.36502 0.00001 0.00278 0.02694 0.02970 -2.33533 D158 0.95441 0.00004 0.00642 0.01992 0.02633 0.98075 D159 -0.31107 0.00010 0.00074 0.02867 0.02942 -0.28164 D160 3.00837 0.00012 0.00439 0.02165 0.02606 3.03443 D161 1.76073 0.00006 0.00038 0.02964 0.03000 1.79073 D162 -1.20301 0.00008 0.00402 0.02261 0.02663 -1.17638 D163 0.19796 -0.00012 0.00349 -0.01207 -0.00860 0.18937 D164 -1.91999 0.00008 0.00720 -0.01270 -0.00550 -1.92548 D165 2.28721 0.00010 0.00781 -0.01122 -0.00341 2.28380 D166 -1.18072 -0.00017 -0.01067 0.00160 -0.00906 -1.18978 D167 1.73674 0.00004 -0.00500 0.01179 0.00683 1.74357 D168 0.92181 -0.00023 -0.01210 0.00050 -0.01164 0.91017 D169 -2.44391 -0.00002 -0.00642 0.01069 0.00425 -2.43966 D170 2.99436 -0.00015 -0.01100 0.00061 -0.01040 2.98396 D171 -0.37137 0.00006 -0.00533 0.01080 0.00549 -0.36587 D172 -0.22792 0.00010 -0.00421 -0.00239 -0.00658 -0.23451 D173 -2.43275 0.00032 -0.00188 -0.00057 -0.00244 -2.43519 D174 1.81910 0.00006 -0.00411 -0.00183 -0.00594 1.81316 D175 0.00476 -0.00001 -0.00065 -0.00055 -0.00121 0.00355 D176 -3.11328 0.00001 -0.00071 0.00068 -0.00003 -3.11331 D177 3.13727 -0.00000 -0.00031 -0.00089 -0.00119 3.13607 D178 0.01923 0.00002 -0.00037 0.00035 -0.00001 0.01922 D179 2.97352 0.00003 0.00039 0.00000 0.00039 2.97391 D180 0.33575 -0.00003 -0.00188 0.00272 0.00084 0.33659 D181 -0.19090 0.00001 0.00044 -0.00119 -0.00076 -0.19166 D182 -2.82868 -0.00005 -0.00183 0.00152 -0.00030 -2.82898 D183 2.90804 0.00001 0.00048 0.00392 0.00440 2.91243 D184 0.66609 0.00020 0.00048 0.00500 0.00548 0.67157 D185 -1.21943 0.00005 0.00121 0.00421 0.00542 -1.21401 D186 -0.22887 0.00009 0.00279 0.00181 0.00459 -0.22428 D187 -2.49144 0.00025 0.00265 0.00294 0.00560 -2.48584 D188 1.91477 -0.00011 0.00236 0.00105 0.00341 1.91818 D189 2.58690 0.00002 -0.00184 0.00048 -0.00135 2.58555 D190 0.37445 -0.00005 -0.00287 0.00127 -0.00160 0.37285 D191 -1.86393 -0.00022 -0.00270 -0.00035 -0.00305 -1.86698 D192 2.90243 0.00046 -0.00090 0.00095 0.00005 2.90248 D193 0.65923 0.00032 -0.00215 0.00185 -0.00029 0.65893 D194 -1.56158 0.00078 -0.00067 0.00031 -0.00036 -1.56194 D195 3.09667 -0.00029 0.00081 -0.00782 -0.00701 3.08966 D196 -1.03411 -0.00021 0.00163 -0.00814 -0.00651 -1.04062 D197 1.22964 -0.00027 0.00060 -0.00741 -0.00681 1.22283 D198 -2.64502 -0.00018 -0.00302 -0.00436 -0.00739 -2.65240 D199 -0.45382 0.00003 -0.00197 -0.00508 -0.00704 -0.46086 D200 1.82639 -0.00032 -0.00311 -0.00398 -0.00709 1.81930 Item Value Threshold Converged? Maximum Force 0.000978 0.002500 YES RMS Force 0.000170 0.001667 YES Maximum Displacement 0.149599 0.010000 NO RMS Displacement 0.028359 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H29N7O14P2)] Deg. of freedom 213 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -8.270304 2.961877 -0.860678 2 6 0 -4.469966 1.813711 0.933288 3 6 0 8.659942 1.621148 -1.577783 4 6 0 7.512720 0.948232 -2.296195 5 6 0 6.411129 0.509179 -1.675974 6 6 0 7.242929 1.189364 0.447329 7 6 0 -2.656707 -1.658497 -0.078590 8 6 0 2.560258 -1.825854 -1.343933 9 6 0 -5.815111 3.245475 0.131146 10 6 0 -6.523007 4.372391 -0.337544 11 6 0 -6.476428 2.017431 0.028688 12 6 0 -4.139674 -1.839961 0.150158 13 6 0 3.030982 -0.756122 -0.385237 14 6 0 -4.983765 -1.523656 -1.093266 15 6 0 2.880111 0.669182 -0.951192 16 6 0 -6.319170 -1.081685 -0.459638 17 6 0 3.821157 1.441148 -0.005216 18 6 0 -5.833149 -0.342687 0.792638 19 6 0 4.931635 0.388002 0.316799 20 6 0 8.393996 1.661088 -0.081893 21 6 0 9.378622 2.205289 0.885450 22 7 0 -5.984721 5.616366 -0.327362 23 7 0 10.553321 2.678366 0.337745 24 7 0 -7.764557 4.204680 -0.828431 25 7 0 -7.708867 1.815672 -0.462331 26 7 0 -4.563006 3.100184 0.698804 27 7 0 -5.584000 1.086925 0.536118 28 7 0 6.228560 0.620187 -0.288814 29 8 0 -5.116478 -2.699876 -1.882707 30 8 0 1.567269 1.133910 -1.055295 31 8 0 -7.032453 -2.225661 -0.031156 32 8 0 3.055885 1.745399 1.152163 33 8 0 -0.442154 -1.646696 3.044911 34 8 0 1.088327 -5.096992 0.027279 35 8 0 9.199548 2.222656 2.103203 36 8 0 -0.032385 -0.376322 0.830700 37 8 0 -0.224087 -3.292051 -1.362802 38 8 0 -4.611115 -0.950762 1.175629 39 8 0 4.432589 -0.876788 -0.122898 40 8 0 -1.959129 -2.131813 1.108175 41 8 0 2.311062 -3.090994 -0.661675 42 8 0 0.472764 -2.932800 1.121585 43 15 0 -0.476918 -1.640954 1.446681 44 15 0 0.826134 -3.562684 -0.355820 45 1 0 -9.276332 2.880012 -1.267438 46 1 0 -3.625637 1.319620 1.390428 47 1 0 9.601330 1.086112 -1.791251 48 1 0 8.812866 2.638584 -1.985575 49 1 0 7.597231 0.793625 -3.368047 50 1 0 5.614950 -0.008101 -2.196232 51 1 0 7.097664 1.236488 1.522070 52 1 0 -2.322652 -2.257013 -0.929839 53 1 0 -2.407750 -0.606770 -0.243084 54 1 0 3.327457 -2.042828 -2.090381 55 1 0 1.644252 -1.492126 -1.839298 56 1 0 -4.341243 -2.873598 0.456599 57 1 0 2.460883 -0.824166 0.548907 58 1 0 -4.536883 -0.704230 -1.671403 59 1 0 3.301812 0.699313 -1.964018 60 1 0 -6.931425 -0.440029 -1.102731 61 1 0 4.242044 2.345801 -0.460355 62 1 0 -6.552527 -0.441043 1.610652 63 1 0 5.090958 0.374133 1.402820 64 1 0 -6.588263 6.398393 -0.533364 65 1 0 -5.124160 5.776099 0.174321 66 1 0 11.156244 3.183832 0.972474 67 1 0 10.616441 2.919347 -0.640271 68 1 0 -5.339829 -2.438102 -2.789419 69 1 0 1.121575 0.982448 -0.200624 70 1 0 -6.838181 -2.918518 -0.688807 71 1 0 3.581763 2.316649 1.732235 72 1 0 -0.920319 -2.395633 3.439553 73 1 0 0.368033 -5.650388 -0.317955 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1063017 0.0255542 0.0220724 726 basis functions, 1396 primitive gaussians, 726 cartesian basis functions 173 alpha electrons 173 beta electrons nuclear repulsion energy 6012.0025259589 Hartrees. NAtoms= 73 NActive= 73 NUniq= 73 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 1.94D+04 ExpMxC= 2.91D+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) = -2936.90282918 A.U. after 11 cycles Convg = 0.3455D-08 -V/T = 2.0078 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000915458 RMS 0.000110399 Step number 47 out of a maximum of 421 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.08D+00 RLast= 1.02D-01 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00140 0.00198 0.00317 0.00365 0.00425 Eigenvalues --- 0.00476 0.00580 0.00718 0.00849 0.00918 Eigenvalues --- 0.01094 0.01241 0.01360 0.01431 0.01569 Eigenvalues --- 0.01756 0.01822 0.01916 0.01993 0.02097 Eigenvalues --- 0.02185 0.02234 0.02251 0.02300 0.02334 Eigenvalues --- 0.02342 0.02382 0.02409 0.02563 0.02602 Eigenvalues --- 0.02632 0.02724 0.02803 0.02893 0.03139 Eigenvalues --- 0.03159 0.03196 0.03335 0.03566 0.03604 Eigenvalues --- 0.03795 0.03929 0.04349 0.04508 0.04529 Eigenvalues --- 0.04555 0.04867 0.05021 0.05059 0.05084 Eigenvalues --- 0.05189 0.05255 0.05333 0.05437 0.05570 Eigenvalues --- 0.05640 0.05683 0.05718 0.05770 0.05851 Eigenvalues --- 0.05883 0.05961 0.06063 0.06331 0.06411 Eigenvalues --- 0.06703 0.07092 0.07121 0.07184 0.07523 Eigenvalues --- 0.07875 0.08374 0.08498 0.09061 0.09981 Eigenvalues --- 0.10096 0.10193 0.11137 0.11795 0.12031 Eigenvalues --- 0.13108 0.13597 0.13897 0.14177 0.14554 Eigenvalues --- 0.14850 0.15246 0.15532 0.15783 0.15905 Eigenvalues --- 0.15919 0.15973 0.15991 0.15996 0.15998 Eigenvalues --- 0.16001 0.16005 0.16022 0.16034 0.16077 Eigenvalues --- 0.16116 0.16163 0.16243 0.16638 0.16943 Eigenvalues --- 0.17077 0.17423 0.17864 0.18729 0.19019 Eigenvalues --- 0.19887 0.20376 0.20671 0.21685 0.21931 Eigenvalues --- 0.22062 0.22337 0.22817 0.23229 0.23362 Eigenvalues --- 0.23439 0.23628 0.23877 0.24631 0.24785 Eigenvalues --- 0.24957 0.24991 0.25003 0.25069 0.25142 Eigenvalues --- 0.25437 0.25570 0.26290 0.26888 0.27490 Eigenvalues --- 0.27968 0.28182 0.28365 0.28759 0.28975 Eigenvalues --- 0.30732 0.31364 0.33853 0.33986 0.34043 Eigenvalues --- 0.34164 0.34194 0.34224 0.34246 0.34291 Eigenvalues --- 0.34331 0.34353 0.34478 0.34517 0.34553 Eigenvalues --- 0.34606 0.34808 0.35617 0.37125 0.37726 Eigenvalues --- 0.38064 0.39001 0.39485 0.39997 0.40528 Eigenvalues --- 0.40863 0.41246 0.41697 0.41837 0.42963 Eigenvalues --- 0.43249 0.44095 0.44507 0.48392 0.48403 Eigenvalues --- 0.49422 0.49669 0.50108 0.50560 0.50968 Eigenvalues --- 0.51130 0.51229 0.51438 0.51482 0.52089 Eigenvalues --- 0.52844 0.53141 0.53543 0.55194 0.55307 Eigenvalues --- 0.55626 0.55935 0.56795 0.57360 0.57907 Eigenvalues --- 0.61043 0.61153 0.61180 0.63345 0.65230 Eigenvalues --- 0.69482 0.71710 0.76824 0.78484 0.88176 Eigenvalues --- 0.90540 0.94757 0.95212 0.96411 0.99125 Eigenvalues --- 0.99207 1.00255 1.218061000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.083 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.40715 -0.18644 -0.57453 0.23268 0.10097 DIIS coeff's: -0.05863 0.05741 0.01612 -0.03965 0.03854 DIIS coeff's: 0.00639 Cosine: 0.541 > 0.500 Length: 1.982 GDIIS step was calculated using 11 of the last 47 vectors. Iteration 1 RMS(Cart)= 0.02112512 RMS(Int)= 0.00009810 Iteration 2 RMS(Cart)= 0.00024703 RMS(Int)= 0.00001958 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00001958 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.53630 0.00007 0.00007 0.00021 0.00028 2.53658 R2 2.52664 -0.00006 0.00003 -0.00007 -0.00003 2.52661 R3 2.05646 -0.00003 -0.00002 -0.00001 -0.00003 2.05643 R4 2.47738 0.00006 0.00036 0.00006 0.00043 2.47781 R5 2.62327 -0.00008 -0.00030 -0.00040 -0.00071 2.62257 R6 2.04055 -0.00004 -0.00003 0.00003 0.00000 2.04055 R7 2.85658 0.00001 -0.00010 0.00029 0.00020 2.85679 R8 2.87214 0.00000 -0.00036 0.00015 -0.00021 2.87193 R9 2.08560 -0.00001 -0.00003 0.00001 -0.00002 2.08558 R10 2.09142 0.00004 0.00002 0.00007 0.00008 2.09151 R11 2.52895 0.00003 -0.00012 0.00008 -0.00004 2.52891 R12 2.05269 -0.00008 0.00002 -0.00007 -0.00006 2.05263 R13 2.65227 -0.00029 0.00024 -0.00041 -0.00018 2.65208 R14 2.04593 -0.00015 -0.00001 -0.00009 -0.00009 2.04584 R15 2.55467 0.00006 0.00018 -0.00001 0.00017 2.55484 R16 2.60125 -0.00029 -0.00029 -0.00030 -0.00060 2.60065 R17 2.05137 -0.00005 0.00003 -0.00006 -0.00004 2.05133 R18 2.85620 -0.00015 -0.00031 -0.00039 -0.00070 2.85551 R19 2.75087 0.00005 0.00054 -0.00012 0.00042 2.75129 R20 2.06529 -0.00003 -0.00012 0.00001 -0.00010 2.06518 R21 2.06592 0.00002 -0.00001 0.00004 0.00003 2.06595 R22 2.85655 0.00009 0.00004 0.00025 0.00029 2.85685 R23 2.75677 -0.00008 -0.00006 -0.00022 -0.00028 2.75649 R24 2.06392 -0.00001 -0.00007 0.00003 -0.00003 2.06389 R25 2.06649 0.00005 0.00002 0.00012 0.00014 2.06663 R26 2.66627 -0.00001 0.00013 -0.00015 -0.00002 2.66626 R27 2.64287 -0.00000 -0.00001 -0.00014 -0.00016 2.64271 R28 2.61241 -0.00005 0.00002 0.00001 0.00004 2.61245 R29 2.56149 0.00025 0.00008 0.00033 0.00041 2.56190 R30 2.54275 -0.00003 -0.00002 -0.00001 -0.00003 2.54272 R31 2.53584 -0.00007 -0.00009 -0.00009 -0.00018 2.53565 R32 2.61831 -0.00019 -0.00042 -0.00045 -0.00088 2.61744 R33 2.90222 -0.00007 -0.00020 -0.00031 -0.00051 2.90171 R34 2.71524 0.00026 0.00054 0.00053 0.00108 2.71632 R35 2.07263 -0.00000 0.00010 -0.00015 -0.00005 2.07258 R36 2.91199 0.00011 -0.00008 -0.00004 -0.00015 2.91185 R37 2.70428 0.00008 -0.00000 -0.00016 -0.00018 2.70410 R38 2.07204 0.00004 0.00024 -0.00004 0.00020 2.07224 R39 2.91541 -0.00001 0.00017 -0.00020 -0.00004 2.91537 R40 2.68868 0.00006 0.00001 0.00022 0.00023 2.68891 R41 2.07475 0.00001 -0.00014 0.00011 -0.00003 2.07472 R42 2.91310 0.00012 0.00043 0.00025 0.00068 2.91378 R43 2.63910 -0.00011 0.00012 0.00005 0.00017 2.63928 R44 2.07402 0.00010 -0.00010 0.00019 0.00009 2.07411 R45 2.89722 0.00004 0.00018 0.00007 0.00025 2.89747 R46 2.67318 -0.00004 -0.00039 -0.00034 -0.00073 2.67245 R47 2.07022 0.00001 0.00015 0.00003 0.00018 2.07040 R48 2.95546 0.00011 -0.00011 0.00042 0.00033 2.95578 R49 2.68430 -0.00025 0.00018 -0.00060 -0.00042 2.68388 R50 2.07242 0.00001 -0.00007 0.00004 -0.00003 2.07239 R51 2.78481 0.00017 0.00121 -0.00038 0.00083 2.78564 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D79 -0.00248 -0.00001 -0.00069 -0.00008 -0.00077 -0.00325 D80 -3.14159 0.00005 -0.00046 0.00070 0.00024 -3.14135 D81 0.02266 0.00006 -0.00033 0.00166 0.00133 0.02400 D82 3.01867 0.00005 0.00249 0.00134 0.00386 3.02253 D83 -3.12100 0.00001 -0.00052 0.00101 0.00049 -3.12050 D84 -0.12499 -0.00001 0.00230 0.00069 0.00302 -0.12197 D85 -2.65832 0.00002 -0.00167 -0.00207 -0.00374 -2.66206 D86 1.54471 -0.00000 -0.00118 -0.00268 -0.00385 1.54086 D87 -0.60223 0.00003 -0.00164 -0.00267 -0.00432 -0.60655 D88 -0.53949 0.00000 -0.00276 -0.00204 -0.00480 -0.54429 D89 -2.61965 -0.00002 -0.00227 -0.00264 -0.00491 -2.62457 D90 1.51659 0.00000 -0.00273 -0.00264 -0.00538 1.51121 D91 1.49701 -0.00001 -0.00254 -0.00222 -0.00477 1.49224 D92 -0.58315 -0.00003 -0.00205 -0.00283 -0.00488 -0.58803 D93 -2.73009 -0.00001 -0.00252 -0.00283 -0.00534 -2.73543 D94 2.37127 -0.00007 0.00542 0.00351 0.00892 2.38019 D95 0.22727 0.00003 0.00504 0.00422 0.00926 0.23653 D96 -1.80621 -0.00000 0.00505 0.00412 0.00916 -1.79705 D97 -2.83733 0.00002 0.00053 -0.00019 0.00033 -2.83699 D98 1.23829 -0.00012 0.00030 -0.00126 -0.00096 1.23733 D99 -0.85014 -0.00005 0.00085 -0.00139 -0.00053 -0.85067 D100 -0.73079 0.00001 0.00078 -0.00046 0.00031 -0.73048 D101 -2.93836 -0.00013 0.00055 -0.00152 -0.00098 -2.93934 D102 1.25640 -0.00007 0.00110 -0.00166 -0.00056 1.25584 D103 1.32025 0.00001 0.00140 -0.00115 0.00025 1.32050 D104 -0.88732 -0.00013 0.00117 -0.00222 -0.00104 -0.88836 D105 -2.97575 -0.00007 0.00172 -0.00235 -0.00062 -2.97636 D106 2.74358 0.00005 0.00015 0.00189 0.00205 2.74562 D107 0.61573 -0.00001 0.00006 0.00101 0.00109 0.61682 D108 -1.41428 -0.00003 0.00014 0.00169 0.00184 -1.41244 D109 0.62812 -0.00000 -0.00015 -0.00052 -0.00066 0.62746 D110 -1.35144 0.00007 -0.00113 0.00046 -0.00066 -1.35210 D111 2.73453 0.00002 -0.00059 0.00011 -0.00048 2.73406 D112 2.66687 0.00000 -0.00006 0.00011 0.00006 2.66693 D113 0.68731 0.00007 -0.00103 0.00109 0.00006 0.68737 D114 -1.50990 0.00002 -0.00050 0.00073 0.00024 -1.50966 D115 -1.42917 -0.00001 0.00035 -0.00013 0.00022 -1.42895 D116 2.87446 0.00006 -0.00063 0.00086 0.00022 2.87468 D117 0.67724 0.00001 -0.00010 0.00050 0.00041 0.67765 D118 -2.77098 0.00002 -0.00014 0.00696 0.00682 -2.76416 D119 1.55430 0.00005 0.00004 0.00678 0.00682 1.56112 D120 -0.62816 0.00003 -0.00023 0.00707 0.00683 -0.62132 D121 0.57011 0.00003 -0.00139 -0.00031 -0.00167 0.56844 D122 -1.46697 0.00003 -0.00224 -0.00028 -0.00251 -1.46948 D123 2.67424 -0.00003 -0.00228 -0.00078 -0.00303 2.67121 D124 2.75827 0.00007 -0.00168 0.00014 -0.00152 2.75676 D125 0.72119 0.00007 -0.00253 0.00017 -0.00236 0.71883 D126 -1.42078 0.00000 -0.00256 -0.00033 -0.00288 -1.42366 D127 -1.42410 0.00006 -0.00209 0.00051 -0.00158 -1.42568 D128 2.82200 0.00005 -0.00295 0.00054 -0.00242 2.81958 D129 0.68003 -0.00001 -0.00298 0.00004 -0.00294 0.67709 D130 0.86968 -0.00005 -0.00057 -0.00067 -0.00122 0.86845 D131 -1.18017 -0.00011 -0.00077 -0.00134 -0.00213 -1.18231 D132 2.98304 -0.00009 -0.00059 -0.00098 -0.00157 2.98147 D133 1.55381 0.00003 0.00348 0.00224 0.00573 1.55953 D134 -0.51862 0.00001 0.00316 0.00294 0.00612 -0.51251 D135 -2.59047 -0.00007 0.00176 0.00032 0.00209 -2.58838 D136 -2.72862 0.00008 0.00369 0.00235 0.00604 -2.72257 D137 1.48213 0.00006 0.00337 0.00306 0.00643 1.48857 D138 -0.58971 -0.00001 0.00197 0.00044 0.00241 -0.58730 D139 -0.57999 0.00006 0.00414 0.00182 0.00595 -0.57403 D140 -2.65242 0.00004 0.00382 0.00252 0.00634 -2.64607 D141 1.55892 -0.00004 0.00242 -0.00010 0.00232 1.56124 D142 -0.61607 0.00006 -0.00025 -0.00138 -0.00161 -0.61769 D143 -2.52507 0.00002 -0.00074 -0.00157 -0.00232 -2.52739 D144 1.60641 0.00006 -0.00106 -0.00111 -0.00217 1.60424 D145 1.88654 -0.00001 0.00102 0.00113 0.00214 1.88868 D146 -0.23634 -0.00005 0.00149 0.00087 0.00237 -0.23397 D147 -2.30402 -0.00005 0.00156 0.00098 0.00252 -2.30150 D148 -2.42114 0.00007 0.00176 0.00165 0.00341 -2.41773 D149 1.73917 0.00003 0.00222 0.00139 0.00363 1.74280 D150 -0.32851 0.00003 0.00229 0.00150 0.00379 -0.32473 D151 -0.23552 0.00002 0.00176 0.00151 0.00326 -0.23226 D152 -2.35840 -0.00001 0.00222 0.00126 0.00348 -2.35491 D153 1.85711 -0.00002 0.00229 0.00136 0.00364 1.86074 D154 -3.03338 0.00003 0.00307 0.00335 0.00647 -3.02691 D155 1.31097 0.00001 0.00264 0.00333 0.00592 1.31690 D156 -0.87477 0.00008 0.00292 0.00367 0.00659 -0.86817 D157 -2.33533 -0.00003 0.01591 0.00809 0.02398 -2.31134 D158 0.98075 0.00002 0.01291 0.00865 0.02156 1.00231 D159 -0.28164 -0.00000 0.01624 0.00802 0.02427 -0.25737 D160 3.03443 0.00005 0.01325 0.00858 0.02185 3.05628 D161 1.79073 0.00009 0.01704 0.00963 0.02666 1.81740 D162 -1.17638 0.00015 0.01405 0.01019 0.02424 -1.15214 D163 0.18937 -0.00003 -0.00519 -0.00459 -0.00978 0.17959 D164 -1.92548 -0.00005 -0.00473 -0.00423 -0.00896 -1.93444 D165 2.28380 -0.00007 -0.00437 -0.00375 -0.00811 2.27569 D166 -1.18978 -0.00012 -0.00593 0.00003 -0.00594 -1.19572 D167 1.74357 0.00003 0.00148 0.00812 0.00956 1.75313 D168 0.91017 -0.00007 -0.00626 0.00035 -0.00587 0.90430 D169 -2.43966 0.00007 0.00115 0.00844 0.00963 -2.43003 D170 2.98396 -0.00012 -0.00612 0.00006 -0.00606 2.97789 D171 -0.36587 0.00002 0.00129 0.00816 0.00944 -0.35644 D172 -0.23451 0.00003 -0.00092 -0.00114 -0.00209 -0.23660 D173 -2.43519 -0.00006 -0.00018 -0.00173 -0.00193 -2.43712 D174 1.81316 0.00004 -0.00086 -0.00127 -0.00213 1.81103 D175 0.00355 0.00002 -0.00029 -0.00010 -0.00039 0.00316 D176 -3.11331 -0.00001 0.00017 -0.00125 -0.00108 -3.11439 D177 3.13607 0.00003 -0.00025 0.00032 0.00007 3.13614 D178 0.01922 0.00000 0.00021 -0.00083 -0.00063 0.01859 D179 2.97391 0.00000 -0.00026 0.00013 -0.00014 2.97377 D180 0.33659 -0.00004 0.00106 -0.00199 -0.00093 0.33567 D181 -0.19166 0.00003 -0.00070 0.00124 0.00054 -0.19112 D182 -2.82898 -0.00001 0.00062 -0.00087 -0.00025 -2.82923 D183 2.91243 0.00009 0.00248 0.00210 0.00458 2.91701 D184 0.67157 0.00015 0.00302 0.00201 0.00503 0.67660 D185 -1.21401 0.00000 0.00294 0.00170 0.00464 -1.20937 D186 -0.22428 0.00000 0.00130 0.00173 0.00302 -0.22125 D187 -2.48584 0.00024 0.00195 0.00218 0.00414 -2.48170 D188 1.91818 -0.00004 0.00034 0.00251 0.00285 1.92103 D189 2.58555 -0.00010 0.00164 -0.00319 -0.00156 2.58399 D190 0.37285 -0.00002 0.00169 -0.00336 -0.00167 0.37118 D191 -1.86698 -0.00007 0.00102 -0.00223 -0.00121 -1.86819 D192 2.90248 -0.00006 0.00067 0.00228 0.00295 2.90543 D193 0.65893 0.00002 0.00101 0.00174 0.00276 0.66169 D194 -1.56194 -0.00036 0.00019 0.00240 0.00260 -1.55934 D195 3.08966 -0.00018 -0.00316 -0.00290 -0.00606 3.08360 D196 -1.04062 -0.00031 -0.00306 -0.00299 -0.00605 -1.04667 D197 1.22283 -0.00029 -0.00318 -0.00388 -0.00706 1.21577 D198 -2.65240 -0.00000 -0.00494 0.00118 -0.00376 -2.65617 D199 -0.46086 -0.00004 -0.00525 0.00203 -0.00322 -0.46408 D200 1.81930 0.00015 -0.00436 0.00062 -0.00374 1.81557 Item Value Threshold Converged? Maximum Force 0.000915 0.002500 YES RMS Force 0.000110 0.001667 YES Maximum Displacement 0.120607 0.010000 NO RMS Displacement 0.021179 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H29N7O14P2)] Deg. of freedom 213 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -8.287206 2.967507 -0.808533 2 6 0 -4.447756 1.812830 0.894751 3 6 0 8.656328 1.621665 -1.581522 4 6 0 7.507970 0.948600 -2.298206 5 6 0 6.402993 0.518639 -1.677681 6 6 0 7.233363 1.208057 0.443188 7 6 0 -2.648647 -1.678453 -0.092734 8 6 0 2.561785 -1.832633 -1.331018 9 6 0 -5.809334 3.248351 0.126964 10 6 0 -6.527752 4.376623 -0.322014 11 6 0 -6.473761 2.021147 0.036391 12 6 0 -4.133569 -1.846759 0.130903 13 6 0 3.027823 -0.754782 -0.378903 14 6 0 -4.971042 -1.523530 -1.114882 15 6 0 2.866943 0.667045 -0.950609 16 6 0 -6.306072 -1.075266 -0.484943 17 6 0 3.805867 1.449454 -0.010538 18 6 0 -5.821190 -0.341985 0.771289 19 6 0 4.922426 0.403674 0.315275 20 6 0 8.387728 1.671373 -0.086513 21 6 0 9.372866 2.217019 0.879573 22 7 0 -5.989057 5.620697 -0.320922 23 7 0 10.550792 2.681500 0.331323 24 7 0 -7.780423 4.210226 -0.784214 25 7 0 -7.716955 1.820044 -0.426727 26 7 0 -4.544983 3.100273 0.666094 27 7 0 -5.570766 1.088757 0.519838 28 7 0 6.217632 0.640752 -0.291924 29 8 0 -5.107922 -2.697040 -1.907854 30 8 0 1.550600 1.122097 -1.054480 31 8 0 -7.027546 -2.215667 -0.061948 32 8 0 3.042031 1.757872 1.146412 33 8 0 -0.460240 -1.652463 3.049342 34 8 0 1.112525 -5.105811 0.060946 35 8 0 9.191195 2.243240 2.096786 36 8 0 -0.037533 -0.385757 0.835813 37 8 0 -0.212086 -3.321796 -1.345811 38 8 0 -4.600384 -0.951377 1.153905 39 8 0 4.430627 -0.865912 -0.119265 40 8 0 -1.959022 -2.147933 1.100458 41 8 0 2.319489 -3.095537 -0.642483 42 8 0 0.475988 -2.939783 1.137173 43 15 0 -0.481861 -1.650807 1.451290 44 15 0 0.838042 -3.576869 -0.334554 45 1 0 -9.302522 2.887193 -1.191805 46 1 0 -3.594750 1.317908 1.334555 47 1 0 9.596162 1.081991 -1.790056 48 1 0 8.813634 2.636145 -1.995093 49 1 0 7.594100 0.786835 -3.368841 50 1 0 5.605112 0.002536 -2.196399 51 1 0 7.086126 1.262084 1.517317 52 1 0 -2.315283 -2.286136 -0.937665 53 1 0 -2.390075 -0.630169 -0.264337 54 1 0 3.329705 -2.050249 -2.076512 55 1 0 1.643976 -1.506558 -1.828302 56 1 0 -4.345521 -2.878118 0.437917 57 1 0 2.460054 -0.821441 0.556881 58 1 0 -4.517258 -0.705186 -1.689135 59 1 0 3.286639 0.695585 -1.964368 60 1 0 -6.911929 -0.428537 -1.129175 61 1 0 4.221977 2.352849 -0.472481 62 1 0 -6.543813 -0.440397 1.586395 63 1 0 5.081959 0.394862 1.401259 64 1 0 -6.597848 6.403415 -0.508102 65 1 0 -5.117934 5.778683 0.162873 66 1 0 11.154805 3.188230 0.963991 67 1 0 10.617150 2.915503 -0.648174 68 1 0 -5.320347 -2.431724 -2.816128 69 1 0 1.106109 0.970486 -0.199201 70 1 0 -6.836270 -2.907605 -0.721385 71 1 0 3.564799 2.339854 1.718557 72 1 0 -0.934904 -2.404396 3.442402 73 1 0 0.399418 -5.668741 -0.283688 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1059776 0.0255933 0.0220783 726 basis functions, 1396 primitive gaussians, 726 cartesian basis functions 173 alpha electrons 173 beta electrons nuclear repulsion energy 6012.0650305185 Hartrees. NAtoms= 73 NActive= 73 NUniq= 73 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 1.94D+04 ExpMxC= 2.91D+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) = -2936.90286483 A.U. after 11 cycles Convg = 0.2921D-08 -V/T = 2.0078 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000861968 RMS 0.000100508 Step number 48 out of a maximum of 421 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.81D+00 RLast= 8.69D-02 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00126 0.00209 0.00323 0.00360 0.00432 Eigenvalues --- 0.00487 0.00585 0.00649 0.00744 0.00882 Eigenvalues --- 0.01093 0.01124 0.01245 0.01360 0.01445 Eigenvalues --- 0.01760 0.01814 0.01908 0.01988 0.02099 Eigenvalues --- 0.02187 0.02235 0.02262 0.02303 0.02333 Eigenvalues --- 0.02340 0.02381 0.02409 0.02543 0.02612 Eigenvalues --- 0.02638 0.02714 0.02818 0.02914 0.03104 Eigenvalues --- 0.03133 0.03193 0.03320 0.03566 0.03629 Eigenvalues --- 0.03797 0.03950 0.04331 0.04501 0.04525 Eigenvalues --- 0.04582 0.04857 0.05003 0.05050 0.05061 Eigenvalues --- 0.05153 0.05228 0.05342 0.05434 0.05590 Eigenvalues --- 0.05644 0.05675 0.05718 0.05771 0.05851 Eigenvalues --- 0.05889 0.05965 0.06085 0.06325 0.06432 Eigenvalues --- 0.06786 0.07084 0.07118 0.07210 0.07502 Eigenvalues --- 0.07880 0.08414 0.08503 0.09004 0.09980 Eigenvalues --- 0.10144 0.10293 0.11135 0.11817 0.12044 Eigenvalues --- 0.13061 0.13605 0.13906 0.14194 0.14629 Eigenvalues --- 0.14845 0.15358 0.15573 0.15775 0.15888 Eigenvalues --- 0.15946 0.15971 0.15989 0.15996 0.15998 Eigenvalues --- 0.16001 0.16005 0.16021 0.16032 0.16080 Eigenvalues --- 0.16110 0.16162 0.16316 0.16525 0.16946 Eigenvalues --- 0.17087 0.17384 0.17932 0.18714 0.18961 Eigenvalues --- 0.19896 0.20400 0.20722 0.21661 0.21949 Eigenvalues --- 0.22057 0.22231 0.22834 0.23222 0.23379 Eigenvalues --- 0.23448 0.23631 0.23900 0.24668 0.24821 Eigenvalues --- 0.24984 0.25000 0.25022 0.25075 0.25172 Eigenvalues --- 0.25445 0.25580 0.26310 0.26969 0.27502 Eigenvalues --- 0.28127 0.28346 0.28420 0.28708 0.28969 Eigenvalues --- 0.30699 0.32140 0.33854 0.34024 0.34044 Eigenvalues --- 0.34165 0.34192 0.34224 0.34235 0.34291 Eigenvalues --- 0.34335 0.34358 0.34475 0.34519 0.34556 Eigenvalues --- 0.34633 0.34894 0.35722 0.37167 0.37857 Eigenvalues --- 0.38150 0.39305 0.39546 0.40169 0.40549 Eigenvalues --- 0.40904 0.41209 0.41698 0.42303 0.43066 Eigenvalues --- 0.43267 0.44103 0.44511 0.48392 0.48400 Eigenvalues --- 0.49414 0.49871 0.49944 0.50488 0.51005 Eigenvalues --- 0.51152 0.51242 0.51439 0.51507 0.52129 Eigenvalues --- 0.52796 0.53117 0.53495 0.54898 0.55403 Eigenvalues --- 0.55806 0.55938 0.56914 0.57443 0.57702 Eigenvalues --- 0.61048 0.61153 0.61178 0.63300 0.65157 Eigenvalues --- 0.69197 0.71738 0.76824 0.78429 0.88161 Eigenvalues --- 0.89669 0.94806 0.95199 0.96674 0.99126 Eigenvalues --- 0.99230 1.00336 1.207811000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.288 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.90204 -0.67492 -0.14460 -0.47300 0.28839 DIIS coeff's: 0.15398 -0.04836 0.01609 0.00690 -0.07837 DIIS coeff's: 0.02014 0.03171 Cosine: 0.747 > 0.500 Length: 1.313 GDIIS step was calculated using 12 of the last 48 vectors. Iteration 1 RMS(Cart)= 0.02728518 RMS(Int)= 0.00017677 Iteration 2 RMS(Cart)= 0.00041704 RMS(Int)= 0.00001121 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00001121 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.53658 0.00001 0.00023 0.00007 0.00030 2.53688 R2 2.52661 -0.00001 -0.00006 0.00008 0.00002 2.52663 R3 2.05643 -0.00002 -0.00004 -0.00001 -0.00005 2.05638 R4 2.47781 0.00002 0.00041 0.00015 0.00056 2.47837 R5 2.62257 0.00001 -0.00058 -0.00020 -0.00078 2.62179 R6 2.04055 -0.00003 -0.00007 0.00006 -0.00001 2.04054 R7 2.85679 -0.00002 0.00009 0.00008 0.00017 2.85696 R8 2.87193 0.00007 -0.00013 0.00012 -0.00001 2.87192 R9 2.08558 -0.00001 -0.00003 0.00001 -0.00002 2.08556 R10 2.09151 0.00003 0.00011 0.00001 0.00012 2.09162 R11 2.52891 0.00006 -0.00005 0.00004 -0.00001 2.52890 R12 2.05263 -0.00006 -0.00010 -0.00004 -0.00014 2.05250 R13 2.65208 -0.00029 -0.00027 -0.00036 -0.00064 2.65144 R14 2.04584 -0.00013 -0.00018 0.00001 -0.00017 2.04567 R15 2.55484 0.00000 0.00015 0.00010 0.00024 2.55508 R16 2.60065 -0.00014 -0.00076 0.00010 -0.00067 2.59998 R17 2.05133 -0.00005 -0.00007 -0.00006 -0.00013 2.05120 R18 2.85551 -0.00007 -0.00089 0.00004 -0.00085 2.85466 R19 2.75129 -0.00010 0.00045 -0.00019 0.00026 2.75155 R20 2.06518 -0.00003 -0.00023 -0.00001 -0.00023 2.06495 R21 2.06595 0.00001 0.00002 -0.00001 0.00001 2.06597 R22 2.85685 -0.00003 0.00047 -0.00033 0.00014 2.85698 R23 2.75649 -0.00008 -0.00014 -0.00054 -0.00068 2.75580 R24 2.06389 0.00000 -0.00009 0.00005 -0.00005 2.06384 R25 2.06663 0.00001 0.00018 0.00002 0.00020 2.06683 R26 2.66626 0.00000 0.00009 -0.00009 -0.00001 2.66625 R27 2.64271 0.00003 -0.00007 -0.00001 -0.00007 2.64264 R28 2.61245 -0.00004 -0.00006 0.00007 0.00001 2.61246 R29 2.56190 0.00018 0.00040 0.00033 0.00072 2.56262 R30 2.54272 -0.00004 -0.00005 -0.00008 -0.00012 2.54259 R31 2.53565 -0.00004 -0.00018 -0.00007 -0.00025 2.53541 R32 2.61744 -0.00005 -0.00086 -0.00022 -0.00108 2.61636 R33 2.90171 -0.00000 -0.00046 0.00003 -0.00042 2.90129 R34 2.71632 -0.00005 0.00122 -0.00029 0.00094 2.71725 R35 2.07258 0.00002 -0.00004 -0.00002 -0.00005 2.07252 R36 2.91185 0.00015 -0.00011 -0.00006 -0.00018 2.91167 R37 2.70410 0.00008 0.00011 -0.00017 -0.00007 2.70404 R38 2.07224 0.00004 0.00021 0.00012 0.00032 2.07257 R39 2.91537 -0.00002 -0.00018 -0.00014 -0.00032 2.91505 R40 2.68891 -0.00004 0.00010 -0.00004 0.00006 2.68896 R41 2.07472 0.00001 0.00001 0.00002 0.00003 2.07475 R42 2.91378 -0.00000 0.00070 -0.00012 0.00058 2.91436 R43 2.63928 -0.00029 -0.00001 -0.00051 -0.00051 2.63876 R44 2.07411 0.00009 0.00021 0.00010 0.00031 2.07442 R45 2.89747 0.00007 0.00038 0.00027 0.00065 2.89812 R46 2.67245 0.00016 -0.00046 0.00016 -0.00029 2.67216 R47 2.07040 0.00000 0.00009 0.00016 0.00025 2.07065 R48 2.95578 0.00011 0.00045 0.00031 0.00077 2.95656 R49 2.68388 -0.00017 -0.00047 -0.00034 -0.00081 2.68307 R50 2.07239 0.00001 0.00002 -0.00001 0.00001 2.07240 R51 2.78564 -0.00010 0.00104 -0.00050 0.00053 2.78618 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-0.00095 -0.00015 -0.00110 -0.00435 D80 -3.14135 0.00001 0.00085 -0.00277 -0.00193 3.13991 D81 0.02400 0.00000 0.00125 -0.00228 -0.00104 0.02296 D82 3.02253 -0.00001 0.00516 -0.00230 0.00288 3.02541 D83 -3.12050 -0.00001 -0.00025 -0.00010 -0.00035 -3.12085 D84 -0.12197 -0.00002 0.00367 -0.00012 0.00357 -0.11840 D85 -2.66206 0.00001 -0.00380 -0.00146 -0.00526 -2.66731 D86 1.54086 0.00002 -0.00391 -0.00109 -0.00499 1.53586 D87 -0.60655 0.00004 -0.00422 -0.00144 -0.00566 -0.61221 D88 -0.54429 -0.00005 -0.00565 -0.00203 -0.00768 -0.55198 D89 -2.62457 -0.00004 -0.00575 -0.00166 -0.00741 -2.63198 D90 1.51121 -0.00002 -0.00607 -0.00202 -0.00809 1.50313 D91 1.49224 -0.00003 -0.00533 -0.00205 -0.00739 1.48486 D92 -0.58803 -0.00002 -0.00544 -0.00168 -0.00712 -0.59515 D93 -2.73543 0.00000 -0.00575 -0.00204 -0.00779 -2.74322 D94 2.38019 -0.00009 0.00978 0.00184 0.01162 2.39181 D95 0.23653 0.00001 0.01080 0.00233 0.01312 0.24965 D96 -1.79705 -0.00001 0.01038 0.00247 0.01285 -1.78420 D97 -2.83699 -0.00004 0.00013 0.00057 0.00070 -2.83630 D98 1.23733 -0.00009 -0.00148 0.00074 -0.00074 1.23659 D99 -0.85067 -0.00006 -0.00095 0.00040 -0.00055 -0.85122 D100 -0.73048 -0.00002 0.00007 -0.00042 -0.00036 -0.73084 D101 -2.93934 -0.00007 -0.00154 -0.00026 -0.00180 -2.94114 D102 1.25584 -0.00004 -0.00100 -0.00060 -0.00160 1.25424 D103 1.32050 -0.00004 0.00024 -0.00047 -0.00023 1.32028 D104 -0.88836 -0.00008 -0.00136 -0.00031 -0.00166 -0.89003 D105 -2.97636 -0.00005 -0.00083 -0.00065 -0.00147 -2.97783 D106 2.74562 -0.00002 0.00194 0.00053 0.00248 2.74810 D107 0.61682 0.00005 0.00135 0.00085 0.00223 0.61905 D108 -1.41244 -0.00007 0.00203 0.00061 0.00264 -1.40980 D109 0.62746 0.00005 -0.00072 0.00090 0.00018 0.62764 D110 -1.35210 0.00003 -0.00098 0.00062 -0.00036 -1.35246 D111 2.73406 0.00002 -0.00051 0.00005 -0.00046 2.73359 D112 2.66693 0.00002 -0.00004 0.00082 0.00079 2.66771 D113 0.68737 0.00001 -0.00030 0.00054 0.00025 0.68762 D114 -1.50966 -0.00001 0.00017 -0.00003 0.00014 -1.50952 D115 -1.42895 0.00002 0.00025 0.00070 0.00094 -1.42800 D116 2.87468 -0.00000 -0.00001 0.00041 0.00041 2.87509 D117 0.67765 -0.00002 0.00046 -0.00015 0.00030 0.67795 D118 -2.76416 -0.00000 0.00419 0.00476 0.00895 -2.75521 D119 1.56112 0.00002 0.00407 0.00519 0.00926 1.57038 D120 -0.62132 0.00001 0.00391 0.00530 0.00921 -0.61212 D121 0.56844 0.00005 -0.00153 -0.00006 -0.00158 0.56686 D122 -1.46948 0.00005 -0.00238 0.00027 -0.00210 -1.47158 D123 2.67121 -0.00001 -0.00308 -0.00016 -0.00323 2.66798 D124 2.75676 0.00013 -0.00131 0.00034 -0.00095 2.75580 D125 0.71883 0.00014 -0.00216 0.00068 -0.00148 0.71736 D126 -1.42366 0.00008 -0.00286 0.00025 -0.00261 -1.42627 D127 -1.42568 0.00007 -0.00107 0.00019 -0.00087 -1.42655 D128 2.81958 0.00007 -0.00192 0.00053 -0.00139 2.81819 D129 0.67709 0.00001 -0.00262 0.00009 -0.00252 0.67457 D130 0.86845 -0.00008 -0.00479 0.00055 -0.00423 0.86422 D131 -1.18231 -0.00008 -0.00588 0.00057 -0.00533 -1.18763 D132 2.98147 -0.00006 -0.00549 0.00076 -0.00472 2.97674 D133 1.55953 0.00002 0.00774 0.00032 0.00806 1.56760 D134 -0.51251 -0.00005 0.00717 0.00034 0.00752 -0.50499 D135 -2.58838 -0.00000 0.00385 0.00003 0.00390 -2.58448 D136 -2.72257 0.00004 0.00818 0.00059 0.00877 -2.71381 D137 1.48857 -0.00003 0.00761 0.00062 0.00823 1.49679 D138 -0.58730 0.00002 0.00429 0.00031 0.00460 -0.58270 D139 -0.57403 0.00004 0.00817 0.00058 0.00875 -0.56528 D140 -2.64607 -0.00003 0.00760 0.00061 0.00821 -2.63786 D141 1.56124 0.00002 0.00428 0.00030 0.00459 1.56583 D142 -0.61769 0.00002 -0.00210 -0.00034 -0.00245 -0.62013 D143 -2.52739 0.00003 -0.00292 -0.00027 -0.00318 -2.53058 D144 1.60424 0.00004 -0.00299 0.00022 -0.00276 1.60147 D145 1.88868 0.00004 0.00273 0.00096 0.00368 1.89236 D146 -0.23397 -0.00004 0.00244 0.00050 0.00294 -0.23103 D147 -2.30150 -0.00004 0.00271 0.00049 0.00319 -2.29831 D148 -2.41773 0.00008 0.00418 0.00120 0.00539 -2.41235 D149 1.74280 -0.00001 0.00389 0.00075 0.00464 1.74744 D150 -0.32473 -0.00000 0.00416 0.00073 0.00489 -0.31984 D151 -0.23226 0.00005 0.00379 0.00131 0.00510 -0.22717 D152 -2.35491 -0.00003 0.00350 0.00085 0.00435 -2.35056 D153 1.86074 -0.00003 0.00377 0.00084 0.00460 1.86535 D154 -3.02691 0.00004 0.00624 0.00336 0.00963 -3.01729 D155 1.31690 -0.00002 0.00568 0.00324 0.00889 1.32579 D156 -0.86817 0.00007 0.00667 0.00333 0.01001 -0.85817 D157 -2.31134 -0.00003 0.02437 0.00280 0.02718 -2.28416 D158 1.00231 -0.00002 0.02028 0.00287 0.02317 1.02547 D159 -0.25737 0.00001 0.02547 0.00285 0.02831 -0.22907 D160 3.05628 0.00003 0.02138 0.00293 0.02429 3.08057 D161 1.81740 0.00007 0.02775 0.00379 0.03154 1.84894 D162 -1.15214 0.00009 0.02367 0.00386 0.02753 -1.12461 D163 0.17959 0.00002 -0.01145 -0.00169 -0.01313 0.16646 D164 -1.93444 -0.00006 -0.01175 -0.00146 -0.01321 -1.94765 D165 2.27569 -0.00012 -0.01090 -0.00230 -0.01319 2.26250 D166 -1.19572 -0.00006 0.00020 -0.00132 -0.00114 -1.19686 D167 1.75313 0.00003 0.01427 0.00579 0.02004 1.77317 D168 0.90430 -0.00004 0.00061 -0.00116 -0.00053 0.90377 D169 -2.43003 0.00004 0.01468 0.00595 0.02065 -2.40937 D170 2.97789 -0.00005 0.00012 -0.00036 -0.00024 2.97766 D171 -0.35644 0.00004 0.01420 0.00675 0.02095 -0.33549 D172 -0.23660 -0.00002 -0.00230 -0.00083 -0.00315 -0.23975 D173 -2.43712 -0.00008 -0.00282 -0.00137 -0.00420 -2.44132 D174 1.81103 -0.00001 -0.00239 -0.00183 -0.00422 1.80682 D175 0.00316 0.00001 -0.00042 -0.00049 -0.00091 0.00225 D176 -3.11439 0.00002 -0.00084 0.00076 -0.00008 -3.11447 D177 3.13614 0.00001 -0.00013 -0.00005 -0.00018 3.13596 D178 0.01859 0.00002 -0.00055 0.00120 0.00064 0.01924 D179 2.97377 0.00002 -0.00054 0.00146 0.00091 2.97468 D180 0.33567 -0.00002 0.00050 -0.00118 -0.00068 0.33498 D181 -0.19112 0.00001 -0.00013 0.00024 0.00012 -0.19101 D182 -2.82923 -0.00003 0.00092 -0.00239 -0.00148 -2.83071 D183 2.91701 0.00010 0.00402 0.00170 0.00572 2.92273 D184 0.67660 0.00011 0.00485 0.00110 0.00595 0.68255 D185 -1.20937 0.00001 0.00388 0.00121 0.00509 -1.20428 D186 -0.22125 0.00000 0.00136 0.00147 0.00283 -0.21842 D187 -2.48170 0.00018 0.00280 0.00170 0.00451 -2.47720 D188 1.92103 0.00002 0.00094 0.00232 0.00326 1.92429 D189 2.58399 -0.00007 -0.00245 -0.00416 -0.00661 2.57738 D190 0.37118 0.00003 -0.00196 -0.00458 -0.00654 0.36464 D191 -1.86819 -0.00008 -0.00229 -0.00394 -0.00623 -1.87442 D192 2.90543 -0.00015 0.00550 0.00415 0.00965 2.91507 D193 0.66169 0.00002 0.00596 0.00408 0.01004 0.67173 D194 -1.55934 -0.00048 0.00500 0.00455 0.00955 -1.54979 D195 3.08360 -0.00013 -0.01107 -0.00628 -0.01734 3.06626 D196 -1.04667 -0.00031 -0.01160 -0.00677 -0.01836 -1.06504 D197 1.21577 -0.00019 -0.01194 -0.00718 -0.01912 1.19665 D198 -2.65617 0.00009 -0.00000 0.00406 0.00405 -2.65211 D199 -0.46408 -0.00003 0.00018 0.00475 0.00493 -0.45914 D200 1.81557 0.00029 0.00056 0.00399 0.00454 1.82011 Item Value Threshold Converged? Maximum Force 0.000862 0.002500 YES RMS Force 0.000101 0.001667 YES Maximum Displacement 0.163304 0.010000 NO RMS Displacement 0.027374 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H29N7O14P2)] Deg. of freedom 213 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -8.298556 2.977030 -0.738990 2 6 0 -4.410106 1.814913 0.842645 3 6 0 8.648791 1.632997 -1.577134 4 6 0 7.497756 0.969584 -2.298694 5 6 0 6.386702 0.548950 -1.682656 6 6 0 7.215716 1.227222 0.442049 7 6 0 -2.640860 -1.711911 -0.110693 8 6 0 2.560122 -1.835616 -1.328777 9 6 0 -5.791742 3.254609 0.118518 10 6 0 -6.522956 4.384052 -0.306190 11 6 0 -6.460812 2.028695 0.047340 12 6 0 -4.127247 -1.858272 0.115599 13 6 0 3.017769 -0.750194 -0.381090 14 6 0 -4.961816 -1.529269 -1.130349 15 6 0 2.843303 0.668493 -0.956346 16 6 0 -6.291745 -1.067055 -0.500120 17 6 0 3.777608 1.462144 -0.020606 18 6 0 -5.799148 -0.335908 0.754776 19 6 0 4.903123 0.426181 0.307709 20 6 0 8.376010 1.681484 -0.082847 21 6 0 9.362416 2.216654 0.887542 22 7 0 -5.982796 5.627804 -0.322372 23 7 0 10.546273 2.671639 0.344273 24 7 0 -7.789716 4.219274 -0.728671 25 7 0 -7.717735 1.828410 -0.377080 26 7 0 -4.511478 3.102979 0.617637 27 7 0 -5.545940 1.094486 0.502476 28 7 0 6.196999 0.672651 -0.297971 29 8 0 -5.111368 -2.702293 -1.921802 30 8 0 1.522919 1.110859 -1.060066 31 8 0 -7.024469 -2.199235 -0.074901 32 8 0 3.014791 1.770659 1.136468 33 8 0 -0.480044 -1.670057 3.049201 34 8 0 1.148575 -5.113885 0.090933 35 8 0 9.177105 2.241621 2.104309 36 8 0 -0.051821 -0.396965 0.841562 37 8 0 -0.199210 -3.359185 -1.331524 38 8 0 -4.579205 -0.948252 1.133035 39 8 0 4.422113 -0.848506 -0.124834 40 8 0 -1.954765 -2.180858 1.084911 41 8 0 2.330499 -3.098776 -0.637138 42 8 0 0.488968 -2.945282 1.145989 43 15 0 -0.487350 -1.667780 1.451653 44 15 0 0.855365 -3.592635 -0.319564 45 1 0 -9.325590 2.898644 -1.089999 46 1 0 -3.545619 1.319034 1.258272 47 1 0 9.585440 1.087224 -1.784054 48 1 0 8.814369 2.647248 -1.988199 49 1 0 7.586205 0.808418 -3.369158 50 1 0 5.585682 0.041740 -2.205107 51 1 0 7.065386 1.280392 1.515721 52 1 0 -2.316201 -2.331159 -0.950441 53 1 0 -2.367802 -0.668909 -0.291824 54 1 0 3.329451 -2.048515 -2.074143 55 1 0 1.638988 -1.520041 -1.826926 56 1 0 -4.354348 -2.884264 0.429582 57 1 0 2.452657 -0.818619 0.556374 58 1 0 -4.500135 -0.716130 -1.705732 59 1 0 3.261780 0.697745 -1.970763 60 1 0 -6.891257 -0.415129 -1.145274 61 1 0 4.186818 2.365911 -0.487968 62 1 0 -6.521830 -0.430618 1.570288 63 1 0 5.061269 0.421264 1.393806 64 1 0 -6.598093 6.410994 -0.484940 65 1 0 -5.098878 5.784586 0.138199 66 1 0 11.153079 3.171216 0.979902 67 1 0 10.618438 2.906232 -0.634658 68 1 0 -5.313523 -2.435902 -2.832056 69 1 0 1.078694 0.954198 -0.205538 70 1 0 -6.843050 -2.893921 -0.734227 71 1 0 3.531525 2.365923 1.700346 72 1 0 -0.945026 -2.429856 3.438452 73 1 0 0.443419 -5.689659 -0.248558 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1055517 0.0256775 0.0221115 726 basis functions, 1396 primitive gaussians, 726 cartesian basis functions 173 alpha electrons 173 beta electrons nuclear repulsion energy 6013.2530155192 Hartrees. NAtoms= 73 NActive= 73 NUniq= 73 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 1.94D+04 ExpMxC= 2.91D+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) = -2936.90290623 A.U. after 11 cycles Convg = 0.4471D-08 -V/T = 2.0078 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000479882 RMS 0.000080308 Step number 49 out of a maximum of 421 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.52D+00 RLast= 1.23D-01 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00115 0.00209 0.00295 0.00343 0.00413 Eigenvalues --- 0.00467 0.00524 0.00582 0.00734 0.00897 Eigenvalues --- 0.01017 0.01129 0.01240 0.01361 0.01444 Eigenvalues --- 0.01761 0.01814 0.01904 0.01986 0.02103 Eigenvalues --- 0.02188 0.02236 0.02265 0.02310 0.02334 Eigenvalues --- 0.02338 0.02385 0.02408 0.02536 0.02616 Eigenvalues --- 0.02672 0.02716 0.02815 0.02944 0.03093 Eigenvalues --- 0.03139 0.03206 0.03334 0.03569 0.03659 Eigenvalues --- 0.03797 0.03926 0.04328 0.04493 0.04523 Eigenvalues --- 0.04606 0.04873 0.05001 0.05050 0.05061 Eigenvalues --- 0.05145 0.05260 0.05341 0.05435 0.05596 Eigenvalues --- 0.05638 0.05673 0.05718 0.05766 0.05856 Eigenvalues --- 0.05896 0.05987 0.06080 0.06329 0.06422 Eigenvalues --- 0.06783 0.07073 0.07118 0.07244 0.07499 Eigenvalues --- 0.07893 0.08402 0.08509 0.08991 0.09979 Eigenvalues --- 0.10147 0.10294 0.11135 0.11842 0.12082 Eigenvalues --- 0.13061 0.13624 0.13935 0.14175 0.14637 Eigenvalues --- 0.14849 0.15331 0.15582 0.15822 0.15869 Eigenvalues --- 0.15930 0.15985 0.15989 0.15998 0.16001 Eigenvalues --- 0.16004 0.16005 0.16015 0.16028 0.16072 Eigenvalues --- 0.16123 0.16167 0.16342 0.16626 0.17054 Eigenvalues --- 0.17105 0.17417 0.17988 0.18722 0.19080 Eigenvalues --- 0.19890 0.20464 0.20766 0.21691 0.21969 Eigenvalues --- 0.22052 0.22169 0.22867 0.23207 0.23395 Eigenvalues --- 0.23459 0.23633 0.23895 0.24682 0.24833 Eigenvalues --- 0.24985 0.25001 0.25036 0.25075 0.25169 Eigenvalues --- 0.25443 0.25589 0.26341 0.26669 0.27493 Eigenvalues --- 0.28113 0.28316 0.28393 0.28704 0.28938 Eigenvalues --- 0.30519 0.33066 0.33854 0.34000 0.34045 Eigenvalues --- 0.34167 0.34186 0.34222 0.34236 0.34292 Eigenvalues --- 0.34321 0.34350 0.34477 0.34516 0.34552 Eigenvalues --- 0.34717 0.35019 0.35570 0.37216 0.37653 Eigenvalues --- 0.38190 0.39455 0.39849 0.40443 0.40779 Eigenvalues --- 0.41177 0.41654 0.41826 0.42117 0.43227 Eigenvalues --- 0.43599 0.44155 0.44519 0.48384 0.48402 Eigenvalues --- 0.49403 0.49591 0.50046 0.50714 0.51050 Eigenvalues --- 0.51118 0.51245 0.51445 0.51491 0.52109 Eigenvalues --- 0.52991 0.53119 0.53445 0.54455 0.55332 Eigenvalues --- 0.55753 0.55953 0.56907 0.57556 0.58204 Eigenvalues --- 0.61051 0.61154 0.61174 0.63254 0.65119 Eigenvalues --- 0.68796 0.71726 0.76824 0.78415 0.88157 Eigenvalues --- 0.89001 0.95063 0.95203 0.96639 0.99122 Eigenvalues --- 0.99290 1.00498 1.140391000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.145 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.54168 -0.17488 -0.49256 0.16116 -0.28281 DIIS coeff's: 0.19303 0.04750 -0.01363 0.00201 0.03844 DIIS coeff's: -0.05402 0.00867 0.02540 Cosine: 0.613 > 0.500 Length: 1.377 GDIIS step was calculated using 13 of the last 49 vectors. Iteration 1 RMS(Cart)= 0.02905992 RMS(Int)= 0.00012961 Iteration 2 RMS(Cart)= 0.00031090 RMS(Int)= 0.00001509 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00001509 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.53688 -0.00004 0.00020 -0.00001 0.00019 2.53707 R2 2.52663 0.00002 -0.00005 0.00008 0.00003 2.52666 R3 2.05638 -0.00001 -0.00009 0.00005 -0.00004 2.05633 R4 2.47837 -0.00008 0.00032 -0.00001 0.00031 2.47868 R5 2.62179 0.00015 -0.00047 0.00006 -0.00042 2.62137 R6 2.04054 -0.00000 -0.00005 0.00010 0.00004 2.04058 R7 2.85696 -0.00005 0.00014 -0.00004 0.00010 2.85705 R8 2.87192 0.00009 0.00005 0.00011 0.00016 2.87208 R9 2.08556 -0.00000 -0.00003 -0.00002 -0.00005 2.08551 R10 2.09162 0.00000 0.00015 -0.00005 0.00010 2.09172 R11 2.52890 0.00007 0.00007 -0.00000 0.00006 2.52896 R12 2.05250 -0.00002 -0.00021 0.00009 -0.00012 2.05238 R13 2.65144 -0.00013 -0.00075 -0.00006 -0.00080 2.65064 R14 2.04567 -0.00006 -0.00029 0.00014 -0.00015 2.04551 R15 2.55508 -0.00007 0.00016 0.00001 0.00017 2.55526 R16 2.59998 0.00005 -0.00070 0.00018 -0.00051 2.59947 R17 2.05120 -0.00003 -0.00017 0.00006 -0.00011 2.05109 R18 2.85466 0.00002 -0.00079 0.00025 -0.00054 2.85412 R19 2.75155 -0.00024 0.00017 -0.00009 0.00008 2.75163 R20 2.06495 0.00001 -0.00017 -0.00005 -0.00021 2.06474 R21 2.06597 -0.00003 0.00002 -0.00014 -0.00011 2.06585 R22 2.85698 -0.00004 0.00022 -0.00005 0.00016 2.85715 R23 2.75580 -0.00010 -0.00053 -0.00024 -0.00078 2.75503 R24 2.06384 0.00002 -0.00003 0.00001 -0.00003 2.06381 R25 2.06683 -0.00002 0.00017 -0.00000 0.00017 2.06700 R26 2.66625 -0.00001 0.00001 -0.00011 -0.00010 2.66615 R27 2.64264 0.00005 0.00003 -0.00000 0.00004 2.64267 R28 2.61246 -0.00001 -0.00011 0.00011 0.00001 2.61248 R29 2.56262 0.00011 0.00067 0.00041 0.00108 2.56370 R30 2.54259 -0.00001 -0.00015 0.00000 -0.00014 2.54245 R31 2.53541 0.00001 -0.00016 -0.00002 -0.00018 2.53523 R32 2.61636 0.00013 -0.00067 -0.00002 -0.00070 2.61566 R33 2.90129 0.00004 -0.00026 0.00008 -0.00017 2.90112 R34 2.71725 -0.00029 0.00097 -0.00048 0.00050 2.71775 R35 2.07252 0.00002 -0.00007 -0.00002 -0.00009 2.07243 R36 2.91167 0.00014 -0.00014 0.00014 -0.00001 2.91166 R37 2.70404 0.00003 0.00028 -0.00006 0.00022 2.70425 R38 2.07257 -0.00000 0.00015 -0.00001 0.00014 2.07271 R39 2.91505 0.00005 -0.00051 0.00029 -0.00022 2.91483 R40 2.68896 -0.00005 0.00004 0.00002 0.00006 2.68902 R41 2.07475 -0.00001 0.00005 -0.00003 0.00002 2.07477 R42 2.91436 -0.00010 0.00029 -0.00014 0.00014 2.91450 R43 2.63876 -0.00016 -0.00039 -0.00011 -0.00049 2.63827 R44 2.07442 0.00002 0.00033 -0.00003 0.00030 2.07472 R45 2.89812 0.00007 0.00047 0.00022 0.00068 2.89880 R46 2.67216 0.00008 0.00005 -0.00032 -0.00027 2.67189 R47 2.07065 -0.00003 0.00005 0.00007 0.00012 2.07077 R48 2.95656 0.00005 0.00060 -0.00015 0.00047 2.95703 R49 2.68307 -0.00003 -0.00075 -0.00001 -0.00076 2.68231 R50 2.07240 0.00001 0.00003 -0.00002 0.00002 2.07241 R51 2.78618 -0.00043 0.00068 -0.00077 -0.00009 2.78609 R52 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-0.00435 0.00001 -0.00089 -0.00002 -0.00093 -0.00528 D80 3.13991 0.00005 0.00025 -0.00004 0.00021 3.14011 D81 0.02296 0.00004 0.00084 0.00016 0.00100 0.02396 D82 3.02541 -0.00000 0.00188 0.00063 0.00258 3.02799 D83 -3.12085 0.00000 -0.00012 0.00018 0.00006 -3.12079 D84 -0.11840 -0.00003 0.00093 0.00065 0.00164 -0.11676 D85 -2.66731 -0.00000 -0.00224 -0.00114 -0.00338 -2.67070 D86 1.53586 -0.00003 -0.00239 -0.00142 -0.00381 1.53205 D87 -0.61221 0.00001 -0.00247 -0.00151 -0.00398 -0.61619 D88 -0.55198 -0.00004 -0.00396 -0.00108 -0.00504 -0.55702 D89 -2.63198 -0.00006 -0.00410 -0.00136 -0.00547 -2.63746 D90 1.50313 -0.00002 -0.00418 -0.00145 -0.00564 1.49749 D91 1.48486 0.00000 -0.00384 -0.00101 -0.00486 1.48000 D92 -0.59515 -0.00002 -0.00399 -0.00130 -0.00529 -0.60044 D93 -2.74322 0.00002 -0.00407 -0.00139 -0.00546 -2.74868 D94 2.39181 -0.00007 0.00591 0.00132 0.00723 2.39904 D95 0.24965 -0.00002 0.00729 0.00114 0.00844 0.25809 D96 -1.78420 -0.00003 0.00674 0.00150 0.00822 -1.77598 D97 -2.83630 -0.00008 0.00030 0.00052 0.00081 -2.83548 D98 1.23659 -0.00002 -0.00101 0.00075 -0.00025 1.23633 D99 -0.85122 -0.00004 -0.00109 0.00070 -0.00038 -0.85160 D100 -0.73084 -0.00002 -0.00015 -0.00004 -0.00020 -0.73104 D101 -2.94114 0.00004 -0.00146 0.00019 -0.00127 -2.94241 D102 1.25424 0.00002 -0.00154 0.00014 -0.00140 1.25284 D103 1.32028 -0.00006 -0.00034 -0.00013 -0.00047 1.31981 D104 -0.89003 -0.00001 -0.00165 0.00010 -0.00154 -0.89156 D105 -2.97783 -0.00002 -0.00173 0.00005 -0.00167 -2.97950 D106 2.74810 -0.00008 0.00046 -0.00147 -0.00100 2.74710 D107 0.61905 0.00006 -0.00011 -0.00086 -0.00096 0.61809 D108 -1.40980 -0.00007 0.00037 -0.00127 -0.00089 -1.41069 D109 0.62764 0.00004 -0.00034 0.00059 0.00026 0.62790 D110 -1.35246 -0.00000 -0.00027 0.00018 -0.00009 -1.35255 D111 2.73359 0.00002 -0.00022 0.00022 0.00001 2.73360 D112 2.66771 0.00000 0.00003 0.00074 0.00077 2.66848 D113 0.68762 -0.00004 0.00010 0.00032 0.00042 0.68803 D114 -1.50952 -0.00002 0.00015 0.00036 0.00051 -1.50900 D115 -1.42800 0.00002 0.00021 0.00097 0.00118 -1.42682 D116 2.87509 -0.00002 0.00028 0.00055 0.00083 2.87591 D117 0.67795 0.00000 0.00033 0.00059 0.00092 0.67887 D118 -2.75521 -0.00002 0.00347 0.00020 0.00368 -2.75153 D119 1.57038 -0.00002 0.00341 0.00023 0.00364 1.57401 D120 -0.61212 -0.00004 0.00326 0.00014 0.00340 -0.60872 D121 0.56686 0.00002 0.00017 0.00105 0.00124 0.56810 D122 -1.47158 0.00003 -0.00013 0.00141 0.00130 -1.47029 D123 2.66798 0.00002 -0.00131 0.00166 0.00037 2.66835 D124 2.75580 0.00012 0.00050 0.00155 0.00206 2.75786 D125 0.71736 0.00013 0.00020 0.00191 0.00211 0.71947 D126 -1.42627 0.00012 -0.00098 0.00216 0.00119 -1.42507 D127 -1.42655 0.00005 0.00105 0.00127 0.00233 -1.42422 D128 2.81819 0.00006 0.00076 0.00164 0.00239 2.82058 D129 0.67457 0.00005 -0.00042 0.00189 0.00147 0.67603 D130 0.86422 -0.00004 -0.00370 0.00057 -0.00312 0.86110 D131 -1.18763 0.00000 -0.00451 0.00055 -0.00397 -1.19160 D132 2.97674 -0.00000 -0.00416 0.00057 -0.00359 2.97315 D133 1.56760 -0.00000 0.00548 -0.00060 0.00489 1.57249 D134 -0.50499 -0.00004 0.00467 0.00004 0.00472 -0.50027 D135 -2.58448 0.00006 0.00257 -0.00020 0.00238 -2.58210 D136 -2.71381 -0.00004 0.00571 -0.00053 0.00519 -2.70862 D137 1.49679 -0.00007 0.00490 0.00011 0.00501 1.50181 D138 -0.58270 0.00003 0.00280 -0.00013 0.00268 -0.58002 D139 -0.56528 -0.00003 0.00573 -0.00088 0.00484 -0.56043 D140 -2.63786 -0.00006 0.00492 -0.00025 0.00467 -2.63319 D141 1.56583 0.00004 0.00282 -0.00049 0.00233 1.56816 D142 -0.62013 0.00000 -0.00053 -0.00058 -0.00111 -0.62124 D143 -2.53058 0.00003 -0.00091 -0.00056 -0.00147 -2.53205 D144 1.60147 0.00002 -0.00090 -0.00014 -0.00104 1.60043 D145 1.89236 0.00006 0.00079 -0.00236 -0.00157 1.89079 D146 -0.23103 -0.00001 -0.00021 -0.00158 -0.00178 -0.23281 D147 -2.29831 0.00000 -0.00004 -0.00165 -0.00170 -2.30001 D148 -2.41235 0.00002 0.00210 -0.00283 -0.00073 -2.41308 D149 1.74744 -0.00005 0.00109 -0.00205 -0.00094 1.74651 D150 -0.31984 -0.00004 0.00127 -0.00212 -0.00086 -0.32069 D151 -0.22717 0.00003 0.00182 -0.00251 -0.00069 -0.22786 D152 -2.35056 -0.00004 0.00082 -0.00172 -0.00090 -2.35146 D153 1.86535 -0.00002 0.00099 -0.00180 -0.00082 1.86453 D154 -3.01729 0.00004 0.00712 0.00393 0.01108 -3.00621 D155 1.32579 -0.00001 0.00691 0.00415 0.01103 1.33682 D156 -0.85817 0.00002 0.00788 0.00356 0.01145 -0.84672 D157 -2.28416 0.00001 0.01378 0.00308 0.01685 -2.26731 D158 1.02547 0.00002 0.01283 0.00255 0.01538 1.04085 D159 -0.22907 -0.00000 0.01486 0.00255 0.01741 -0.21166 D160 3.08057 0.00001 0.01391 0.00202 0.01594 3.09651 D161 1.84894 -0.00000 0.01682 0.00294 0.01976 1.86870 D162 -1.12461 0.00001 0.01588 0.00242 0.01829 -1.10632 D163 0.16646 0.00005 -0.00767 -0.00070 -0.00837 0.15809 D164 -1.94765 -0.00008 -0.00847 -0.00005 -0.00852 -1.95617 D165 2.26250 -0.00010 -0.00814 -0.00061 -0.00874 2.25376 D166 -1.19686 -0.00001 -0.00506 -0.00084 -0.00593 -1.20280 D167 1.77317 0.00003 0.01023 0.00700 0.01721 1.79039 D168 0.90377 -0.00003 -0.00426 -0.00180 -0.00604 0.89773 D169 -2.40937 0.00001 0.01103 0.00604 0.01710 -2.39227 D170 2.97766 -0.00001 -0.00448 -0.00090 -0.00539 2.97227 D171 -0.33549 0.00002 0.01081 0.00694 0.01775 -0.31774 D172 -0.23975 -0.00005 0.00027 0.00147 0.00172 -0.23803 D173 -2.44132 -0.00001 -0.00078 0.00267 0.00189 -2.43944 D174 1.80682 -0.00002 -0.00010 0.00125 0.00116 1.80798 D175 0.00225 0.00003 -0.00033 -0.00000 -0.00033 0.00192 D176 -3.11447 -0.00000 -0.00050 -0.00063 -0.00113 -3.11561 D177 3.13596 0.00003 0.00041 0.00030 0.00071 3.13667 D178 0.01924 -0.00000 0.00023 -0.00033 -0.00009 0.01914 D179 2.97468 -0.00000 0.00018 0.00044 0.00062 2.97530 D180 0.33498 -0.00002 -0.00090 -0.00149 -0.00239 0.33259 D181 -0.19101 0.00002 0.00035 0.00105 0.00140 -0.18961 D182 -2.83071 0.00000 -0.00073 -0.00088 -0.00161 -2.83232 D183 2.92273 0.00011 0.00345 0.00185 0.00529 2.92802 D184 0.68255 0.00003 0.00368 0.00132 0.00501 0.68756 D185 -1.20428 0.00008 0.00282 0.00157 0.00439 -1.19989 D186 -0.21842 0.00004 0.00090 0.00085 0.00176 -0.21667 D187 -2.47720 0.00001 0.00226 0.00087 0.00313 -2.47407 D188 1.92429 0.00016 0.00110 0.00147 0.00256 1.92685 D189 2.57738 -0.00003 -0.00361 -0.00341 -0.00702 2.57036 D190 0.36464 0.00003 -0.00338 -0.00367 -0.00705 0.35759 D191 -1.87442 0.00002 -0.00308 -0.00339 -0.00647 -1.88089 D192 2.91507 -0.00009 0.00765 0.00619 0.01384 2.92892 D193 0.67173 0.00002 0.00797 0.00649 0.01446 0.68619 D194 -1.54979 -0.00022 0.00749 0.00678 0.01427 -1.53552 D195 3.06626 -0.00007 -0.01120 -0.00853 -0.01973 3.04653 D196 -1.06504 -0.00018 -0.01202 -0.00899 -0.02101 -1.08605 D197 1.19665 -0.00012 -0.01246 -0.00914 -0.02161 1.17504 D198 -2.65211 0.00016 0.00339 0.00503 0.00842 -2.64369 D199 -0.45914 0.00005 0.00407 0.00524 0.00931 -0.44984 D200 1.82011 0.00022 0.00392 0.00495 0.00887 1.82898 Item Value Threshold Converged? Maximum Force 0.000480 0.002500 YES RMS Force 0.000080 0.001667 YES Maximum Displacement 0.141724 0.010000 NO RMS Displacement 0.029133 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H29N7O14P2)] Deg. of freedom 213 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -8.274649 3.009631 -0.686563 2 6 0 -4.361307 1.812664 0.804620 3 6 0 8.630149 1.639009 -1.575812 4 6 0 7.474714 0.984927 -2.298965 5 6 0 6.359547 0.573268 -1.684223 6 6 0 7.193847 1.238555 0.442161 7 6 0 -2.642683 -1.751141 -0.130017 8 6 0 2.548892 -1.831272 -1.330155 9 6 0 -5.745335 3.265494 0.111066 10 6 0 -6.476376 4.400982 -0.297332 11 6 0 -6.427625 2.045976 0.057228 12 6 0 -4.129937 -1.871576 0.103826 13 6 0 2.999572 -0.745226 -0.379709 14 6 0 -4.964620 -1.533778 -1.139580 15 6 0 2.815458 0.674038 -0.950498 16 6 0 -6.285136 -1.051570 -0.504837 17 6 0 3.745853 1.470844 -0.013420 18 6 0 -5.777113 -0.324097 0.746480 19 6 0 4.879260 0.441217 0.308807 20 6 0 8.358478 1.683761 -0.081122 21 6 0 9.349594 2.206187 0.891026 22 7 0 -5.925290 5.640246 -0.329365 23 7 0 10.537309 2.652741 0.349621 24 7 0 -7.754327 4.247258 -0.688904 25 7 0 -7.695708 1.856096 -0.337434 26 7 0 -4.455486 3.101648 0.580796 27 7 0 -5.511520 1.103458 0.491129 28 7 0 6.169568 0.698084 -0.300107 29 8 0 -5.133616 -2.705965 -1.928413 30 8 0 1.492494 1.108130 -1.052760 31 8 0 -7.031988 -2.172181 -0.074069 32 8 0 2.984284 1.770122 1.146403 33 8 0 -0.505502 -1.697949 3.044372 34 8 0 1.176336 -5.120833 0.102978 35 8 0 9.164395 2.228770 2.107964 36 8 0 -0.078263 -0.410359 0.846328 37 8 0 -0.195204 -3.390857 -1.327314 38 8 0 -4.561256 -0.947590 1.118004 39 8 0 4.404984 -0.835337 -0.125665 40 8 0 -1.957061 -2.221825 1.065227 41 8 0 2.333390 -3.099452 -0.644047 42 8 0 0.496643 -2.952025 1.144601 43 15 0 -0.500897 -1.689874 1.447424 44 15 0 0.864812 -3.606033 -0.316957 45 1 0 -9.310555 2.940603 -1.012505 46 1 0 -3.492026 1.309460 1.201062 47 1 0 9.563456 1.088552 -1.785278 48 1 0 8.801353 2.653812 -1.983334 49 1 0 7.562438 0.824450 -3.369529 50 1 0 5.554254 0.074669 -2.208224 51 1 0 7.044162 1.289271 1.515984 52 1 0 -2.330978 -2.382010 -0.965867 53 1 0 -2.353750 -0.714242 -0.320939 54 1 0 3.318329 -2.033716 -2.078296 55 1 0 1.623749 -1.522491 -1.825318 56 1 0 -4.373532 -2.891657 0.424463 57 1 0 2.436383 -0.819986 0.558517 58 1 0 -4.493653 -0.728097 -1.717941 59 1 0 3.233926 0.708546 -1.964925 60 1 0 -6.878274 -0.392658 -1.148895 61 1 0 4.148245 2.378683 -0.478829 62 1 0 -6.497707 -0.409854 1.564893 63 1 0 5.040328 0.434827 1.394400 64 1 0 -6.540353 6.427958 -0.470263 65 1 0 -5.033253 5.789984 0.117979 66 1 0 11.149106 3.143897 0.986957 67 1 0 10.612504 2.888762 -0.628698 68 1 0 -5.332309 -2.438566 -2.839102 69 1 0 1.047517 0.943796 -0.200064 70 1 0 -6.864050 -2.870477 -0.733144 71 1 0 3.494221 2.374844 1.706318 72 1 0 -0.958534 -2.467547 3.428203 73 1 0 0.477895 -5.707458 -0.231564 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1050512 0.0258359 0.0221970 726 basis functions, 1396 primitive gaussians, 726 cartesian basis functions 173 alpha electrons 173 beta electrons nuclear repulsion energy 6016.9403515763 Hartrees. NAtoms= 73 NActive= 73 NUniq= 73 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 1.94D+04 ExpMxC= 2.91D+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) = -2936.90294171 A.U. after 11 cycles Convg = 0.4028D-08 -V/T = 2.0078 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000611510 RMS 0.000101535 Step number 50 out of a maximum of 421 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.50D+00 RLast= 1.16D-01 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00072 0.00219 0.00233 0.00335 0.00391 Eigenvalues --- 0.00452 0.00507 0.00583 0.00729 0.00916 Eigenvalues --- 0.00981 0.01135 0.01254 0.01361 0.01444 Eigenvalues --- 0.01761 0.01819 0.01903 0.01985 0.02110 Eigenvalues --- 0.02190 0.02235 0.02267 0.02329 0.02335 Eigenvalues --- 0.02351 0.02388 0.02406 0.02577 0.02615 Eigenvalues --- 0.02674 0.02719 0.02818 0.02974 0.03087 Eigenvalues --- 0.03142 0.03202 0.03296 0.03565 0.03684 Eigenvalues --- 0.03800 0.03896 0.04326 0.04475 0.04519 Eigenvalues --- 0.04576 0.04889 0.05005 0.05047 0.05062 Eigenvalues --- 0.05146 0.05311 0.05344 0.05439 0.05612 Eigenvalues --- 0.05626 0.05672 0.05717 0.05762 0.05859 Eigenvalues --- 0.05895 0.06032 0.06062 0.06322 0.06427 Eigenvalues --- 0.06713 0.07081 0.07119 0.07224 0.07529 Eigenvalues --- 0.07902 0.08346 0.08526 0.09027 0.09978 Eigenvalues --- 0.10132 0.10238 0.11135 0.11851 0.12090 Eigenvalues --- 0.13078 0.13624 0.13934 0.14162 0.14598 Eigenvalues --- 0.14856 0.15328 0.15571 0.15840 0.15867 Eigenvalues --- 0.15926 0.15982 0.15991 0.15999 0.16002 Eigenvalues --- 0.16004 0.16005 0.16024 0.16041 0.16072 Eigenvalues --- 0.16145 0.16184 0.16318 0.16755 0.16997 Eigenvalues --- 0.17107 0.17458 0.18003 0.18740 0.19335 Eigenvalues --- 0.19885 0.20507 0.20764 0.21803 0.21949 Eigenvalues --- 0.22052 0.22177 0.22860 0.23199 0.23404 Eigenvalues --- 0.23475 0.23642 0.23891 0.24688 0.24838 Eigenvalues --- 0.24966 0.24994 0.25008 0.25085 0.25149 Eigenvalues --- 0.25454 0.25590 0.26332 0.26420 0.27500 Eigenvalues --- 0.28017 0.28195 0.28342 0.28719 0.28944 Eigenvalues --- 0.30567 0.33107 0.33857 0.34001 0.34048 Eigenvalues --- 0.34170 0.34189 0.34224 0.34248 0.34293 Eigenvalues --- 0.34324 0.34351 0.34482 0.34516 0.34547 Eigenvalues --- 0.34741 0.35012 0.35591 0.37228 0.37570 Eigenvalues --- 0.38170 0.39455 0.39924 0.40374 0.40713 Eigenvalues --- 0.41013 0.41676 0.41901 0.42301 0.43235 Eigenvalues --- 0.43782 0.44155 0.44521 0.48379 0.48403 Eigenvalues --- 0.49253 0.49483 0.50080 0.50898 0.51053 Eigenvalues --- 0.51215 0.51228 0.51445 0.51499 0.52103 Eigenvalues --- 0.53012 0.53261 0.53573 0.54674 0.55336 Eigenvalues --- 0.55680 0.56013 0.56864 0.57473 0.58933 Eigenvalues --- 0.61034 0.61156 0.61169 0.63320 0.65105 Eigenvalues --- 0.69575 0.71687 0.76823 0.78426 0.88106 Eigenvalues --- 0.91146 0.95193 0.95462 0.96436 0.99123 Eigenvalues --- 0.99366 1.00433 1.197921000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.180 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 2.31891 -0.86243 -0.99861 0.38170 0.37963 DIIS coeff's: -0.34807 0.15664 -0.05255 0.00251 -0.00432 DIIS coeff's: 0.04664 -0.02839 0.01664 -0.00831 Cosine: 0.818 > 0.500 Length: 1.395 GDIIS step was calculated using 14 of the last 50 vectors. Iteration 1 RMS(Cart)= 0.07393635 RMS(Int)= 0.00068257 Iteration 2 RMS(Cart)= 0.00160708 RMS(Int)= 0.00003257 Iteration 3 RMS(Cart)= 0.00000096 RMS(Int)= 0.00003257 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.53707 -0.00008 0.00022 -0.00003 0.00019 2.53726 R2 2.52666 0.00003 0.00007 -0.00001 0.00006 2.52672 R3 2.05633 0.00000 -0.00010 0.00008 -0.00002 2.05631 R4 2.47868 -0.00014 0.00045 -0.00020 0.00025 2.47893 R5 2.62137 0.00027 -0.00047 0.00044 -0.00004 2.62133 R6 2.04058 0.00001 0.00003 0.00012 0.00015 2.04073 R7 2.85705 -0.00006 0.00001 -0.00007 -0.00009 2.85697 R8 2.87208 0.00008 0.00024 0.00007 0.00028 2.87236 R9 2.08551 0.00000 -0.00004 -0.00004 -0.00009 2.08542 R10 2.09172 -0.00000 0.00011 -0.00002 0.00009 2.09181 R11 2.52896 0.00005 0.00005 -0.00006 -0.00001 2.52895 R12 2.05238 0.00001 -0.00024 0.00016 -0.00009 2.05230 R13 2.65064 0.00006 -0.00112 0.00026 -0.00083 2.64980 R14 2.04551 -0.00002 -0.00018 0.00007 -0.00012 2.04540 R15 2.55526 -0.00011 0.00023 -0.00008 0.00015 2.55541 R16 2.59947 0.00018 -0.00048 0.00014 -0.00032 2.59915 R17 2.05109 -0.00001 -0.00027 0.00012 -0.00015 2.05094 R18 2.85412 0.00005 -0.00079 0.00007 -0.00073 2.85339 R19 2.75163 -0.00031 -0.00002 -0.00020 -0.00022 2.75141 R20 2.06474 0.00001 -0.00032 -0.00017 -0.00049 2.06425 R21 2.06585 -0.00002 -0.00017 -0.00005 -0.00022 2.06563 R22 2.85715 -0.00010 0.00007 0.00017 0.00024 2.85739 R23 2.75503 -0.00009 -0.00110 -0.00009 -0.00119 2.75384 R24 2.06381 0.00003 -0.00006 0.00004 -0.00002 2.06379 R25 2.06700 -0.00004 0.00021 0.00009 0.00030 2.06730 R26 2.66615 -0.00003 -0.00007 -0.00022 -0.00029 2.66586 R27 2.64267 0.00005 0.00012 -0.00010 0.00002 2.64270 R28 2.61248 0.00000 -0.00007 0.00015 0.00009 2.61256 R29 2.56370 0.00002 0.00131 0.00048 0.00178 2.56548 R30 2.54245 0.00000 -0.00024 0.00010 -0.00015 2.54230 R31 2.53523 0.00001 -0.00025 -0.00013 -0.00038 2.53484 R32 2.61566 0.00026 -0.00087 0.00007 -0.00080 2.61485 R33 2.90112 0.00005 -0.00020 -0.00003 -0.00023 2.90090 R34 2.71775 -0.00047 0.00033 -0.00059 -0.00026 2.71749 R35 2.07243 0.00005 -0.00002 0.00004 0.00002 2.07245 R36 2.91166 0.00007 0.00005 0.00017 0.00024 2.91189 R37 2.70425 -0.00003 -0.00005 -0.00012 -0.00016 2.70409 R38 2.07271 -0.00001 0.00032 -0.00003 0.00029 2.07301 R39 2.91483 0.00005 -0.00047 0.00026 -0.00021 2.91462 R40 2.68902 -0.00009 -0.00009 -0.00003 -0.00012 2.68890 R41 2.07477 -0.00001 0.00001 0.00005 0.00006 2.07483 R42 2.91450 -0.00014 0.00013 0.00002 0.00015 2.91465 R43 2.63827 -0.00005 -0.00111 0.00029 -0.00081 2.63745 R44 2.07472 -0.00005 0.00048 -0.00011 0.00036 2.07508 R45 2.89880 0.00005 0.00114 0.00011 0.00124 2.90005 R46 2.67189 0.00013 0.00004 -0.00041 -0.00038 2.67151 R47 2.07077 -0.00003 0.00020 0.00005 0.00025 2.07102 R48 2.95703 0.00001 0.00144 -0.00039 0.00103 2.95806 R49 2.68231 0.00017 -0.00116 0.00040 -0.00076 2.68155 R50 2.07241 -0.00002 0.00007 -0.00008 -0.00001 2.07241 R51 2.78609 -0.00053 -0.00041 -0.00079 -0.00120 2.78488 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-0.00039 -0.00315 3.10713 D79 -0.00528 0.00002 -0.00127 0.00045 -0.00082 -0.00610 D80 3.14011 -0.00000 -0.00002 -0.00163 -0.00165 3.13846 D81 0.02396 -0.00001 0.00082 -0.00166 -0.00084 0.02312 D82 3.02799 -0.00005 0.00373 -0.00097 0.00279 3.03078 D83 -3.12079 0.00000 -0.00022 0.00008 -0.00015 -3.12094 D84 -0.11676 -0.00003 0.00269 0.00077 0.00348 -0.11328 D85 -2.67070 0.00001 -0.00523 0.00030 -0.00494 -2.67563 D86 1.53205 -0.00000 -0.00580 0.00016 -0.00564 1.52641 D87 -0.61619 0.00002 -0.00583 -0.00025 -0.00608 -0.62227 D88 -0.55702 -0.00005 -0.00832 -0.00007 -0.00840 -0.56542 D89 -2.63746 -0.00006 -0.00889 -0.00021 -0.00910 -2.64656 D90 1.49749 -0.00004 -0.00892 -0.00062 -0.00954 1.48795 D91 1.48000 0.00001 -0.00781 0.00041 -0.00740 1.47260 D92 -0.60044 0.00001 -0.00838 0.00028 -0.00811 -0.60855 D93 -2.74868 0.00003 -0.00841 -0.00013 -0.00855 -2.75723 D94 2.39904 -0.00003 0.01045 0.00007 0.01051 2.40955 D95 0.25809 -0.00003 0.01244 0.00019 0.01263 0.27072 D96 -1.77598 -0.00004 0.01197 0.00006 0.01203 -1.76395 D97 -2.83548 -0.00013 0.00109 0.00029 0.00138 -2.83410 D98 1.23633 -0.00001 -0.00042 0.00043 0.00001 1.23634 D99 -0.85160 -0.00004 -0.00051 0.00053 0.00002 -0.85158 D100 -0.73104 -0.00002 -0.00113 0.00033 -0.00079 -0.73183 D101 -2.94241 0.00009 -0.00264 0.00047 -0.00216 -2.94457 D102 1.25284 0.00007 -0.00273 0.00058 -0.00215 1.25069 D103 1.31981 -0.00006 -0.00112 0.00037 -0.00075 1.31906 D104 -0.89156 0.00005 -0.00263 0.00051 -0.00212 -0.89369 D105 -2.97950 0.00003 -0.00273 0.00062 -0.00211 -2.98161 D106 2.74710 -0.00011 0.00227 -0.00258 -0.00031 2.74679 D107 0.61809 0.00007 0.00306 -0.00207 0.00097 0.61906 D108 -1.41069 -0.00007 0.00298 -0.00212 0.00087 -1.40983 D109 0.62790 0.00005 0.00169 -0.00015 0.00155 0.62946 D110 -1.35255 -0.00000 0.00103 -0.00040 0.00064 -1.35191 D111 2.73360 0.00002 0.00105 -0.00049 0.00057 2.73417 D112 2.66848 0.00001 0.00191 0.00044 0.00235 2.67084 D113 0.68803 -0.00005 0.00125 0.00019 0.00144 0.68948 D114 -1.50900 -0.00002 0.00128 0.00009 0.00137 -1.50763 D115 -1.42682 0.00002 0.00299 0.00012 0.00311 -1.42372 D116 2.87591 -0.00003 0.00233 -0.00013 0.00219 2.87811 D117 0.67887 -0.00000 0.00235 -0.00023 0.00212 0.68099 D118 -2.75153 -0.00004 0.00055 0.00208 0.00264 -2.74889 D119 1.57401 -0.00004 0.00092 0.00191 0.00282 1.57683 D120 -0.60872 -0.00005 -0.00008 0.00247 0.00239 -0.60633 D121 0.56810 0.00001 -0.00104 0.00151 0.00046 0.56856 D122 -1.47029 0.00003 -0.00084 0.00191 0.00107 -1.46922 D123 2.66835 0.00005 -0.00219 0.00241 0.00021 2.66856 D124 2.75786 0.00008 0.00049 0.00164 0.00213 2.75999 D125 0.71947 0.00010 0.00070 0.00204 0.00274 0.72222 D126 -1.42507 0.00012 -0.00066 0.00255 0.00188 -1.42319 D127 -1.42422 0.00001 0.00084 0.00145 0.00229 -1.42193 D128 2.82058 0.00003 0.00104 0.00185 0.00290 2.82348 D129 0.67603 0.00005 -0.00031 0.00236 0.00204 0.67808 D130 0.86110 -0.00003 -0.00463 0.00251 -0.00213 0.85897 D131 -1.19160 0.00006 -0.00605 0.00262 -0.00342 -1.19502 D132 2.97315 0.00003 -0.00559 0.00254 -0.00305 2.97010 D133 1.57249 -0.00002 0.00664 -0.00067 0.00597 1.57846 D134 -0.50027 -0.00005 0.00563 0.00019 0.00582 -0.49445 D135 -2.58210 0.00010 0.00365 -0.00011 0.00354 -2.57857 D136 -2.70862 -0.00007 0.00677 -0.00021 0.00657 -2.70205 D137 1.50181 -0.00010 0.00577 0.00065 0.00642 1.50823 D138 -0.58002 0.00005 0.00379 0.00035 0.00414 -0.57589 D139 -0.56043 -0.00004 0.00659 -0.00027 0.00632 -0.55411 D140 -2.63319 -0.00007 0.00559 0.00059 0.00618 -2.62702 D141 1.56816 0.00008 0.00360 0.00029 0.00389 1.57205 D142 -0.62124 -0.00001 -0.00039 -0.00083 -0.00122 -0.62246 D143 -2.53205 0.00004 -0.00059 -0.00099 -0.00160 -2.53365 D144 1.60043 0.00000 -0.00012 -0.00087 -0.00099 1.59944 D145 1.89079 0.00011 0.00416 -0.00249 0.00167 1.89246 D146 -0.23281 -0.00001 0.00287 -0.00278 0.00009 -0.23272 D147 -2.30001 0.00004 0.00306 -0.00212 0.00094 -2.29907 D148 -2.41308 0.00001 0.00560 -0.00353 0.00207 -2.41101 D149 1.74651 -0.00011 0.00431 -0.00381 0.00049 1.74699 D150 -0.32069 -0.00006 0.00450 -0.00316 0.00134 -0.31935 D151 -0.22786 0.00004 0.00521 -0.00322 0.00199 -0.22587 D152 -2.35146 -0.00007 0.00392 -0.00351 0.00041 -2.35105 D153 1.86453 -0.00003 0.00411 -0.00285 0.00126 1.86579 D154 -3.00621 0.00003 0.01248 0.00396 0.01641 -2.98980 D155 1.33682 -0.00002 0.01187 0.00448 0.01637 1.35319 D156 -0.84672 -0.00001 0.01303 0.00377 0.01680 -0.82992 D157 -2.26731 0.00006 0.02485 0.00407 0.02891 -2.23841 D158 1.04085 0.00005 0.02184 0.00327 0.02510 1.06595 D159 -0.21166 0.00003 0.02584 0.00347 0.02932 -0.18234 D160 3.09651 0.00001 0.02283 0.00267 0.02551 3.12202 D161 1.86870 -0.00003 0.02901 0.00321 0.03222 1.90092 D162 -1.10632 -0.00005 0.02600 0.00241 0.02841 -1.07791 D163 0.15809 0.00007 -0.01152 -0.00019 -0.01170 0.14638 D164 -1.95617 -0.00006 -0.01242 0.00069 -0.01172 -1.96789 D165 2.25376 -0.00006 -0.01327 0.00070 -0.01257 2.24119 D166 -1.20280 0.00003 0.00611 -0.00187 0.00424 -1.19855 D167 1.79039 0.00001 0.03434 0.00721 0.04158 1.83196 D168 0.89773 0.00002 0.00692 -0.00196 0.00493 0.90267 D169 -2.39227 0.00000 0.03515 0.00712 0.04227 -2.35000 D170 2.97227 0.00002 0.00793 -0.00217 0.00574 2.97801 D171 -0.31774 0.00000 0.03616 0.00691 0.04308 -0.27466 D172 -0.23803 -0.00005 -0.00368 0.00299 -0.00068 -0.23871 D173 -2.43944 -0.00004 -0.00558 0.00321 -0.00237 -2.44180 D174 1.80798 -0.00002 -0.00571 0.00283 -0.00288 1.80510 D175 0.00192 0.00001 -0.00071 -0.00063 -0.00133 0.00058 D176 -3.11561 0.00002 -0.00122 0.00018 -0.00104 -3.11664 D177 3.13667 0.00000 0.00061 -0.00059 0.00002 3.13669 D178 0.01914 0.00002 0.00010 0.00022 0.00032 0.01946 D179 2.97530 0.00001 0.00055 0.00165 0.00220 2.97750 D180 0.33259 0.00000 -0.00201 -0.00159 -0.00360 0.32899 D181 -0.18961 0.00000 0.00105 0.00086 0.00192 -0.18770 D182 -2.83232 -0.00001 -0.00151 -0.00237 -0.00389 -2.83621 D183 2.92802 0.00010 0.00645 0.00231 0.00875 2.93678 D184 0.68756 -0.00001 0.00594 0.00199 0.00794 0.69549 D185 -1.19989 0.00012 0.00513 0.00247 0.00760 -1.19229 D186 -0.21667 0.00008 0.00154 0.00295 0.00449 -0.21218 D187 -2.47407 -0.00014 0.00322 0.00255 0.00577 -2.46830 D188 1.92685 0.00030 0.00275 0.00414 0.00689 1.93374 D189 2.57036 0.00001 -0.01270 -0.00437 -0.01707 2.55329 D190 0.35759 0.00003 -0.01246 -0.00459 -0.01705 0.34054 D191 -1.88089 0.00005 -0.01177 -0.00433 -0.01611 -1.89700 D192 2.92892 -0.00004 0.02430 0.00565 0.02995 2.95887 D193 0.68619 -0.00001 0.02527 0.00567 0.03094 0.71713 D194 -1.53552 -0.00002 0.02517 0.00614 0.03131 -1.50421 D195 3.04653 -0.00003 -0.03332 -0.01048 -0.04380 3.00273 D196 -1.08605 -0.00008 -0.03574 -0.01061 -0.04636 -1.13240 D197 1.17504 -0.00003 -0.03657 -0.01098 -0.04756 1.12748 D198 -2.64369 0.00017 0.02015 0.00769 0.02784 -2.61586 D199 -0.44984 0.00010 0.02162 0.00789 0.02952 -0.42031 D200 1.82898 0.00012 0.02133 0.00715 0.02848 1.85746 Item Value Threshold Converged? Maximum Force 0.000612 0.002500 YES RMS Force 0.000102 0.001667 YES Maximum Displacement 0.365913 0.010000 NO RMS Displacement 0.074594 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H29N7O14P2)] Deg. of freedom 213 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -8.184759 3.105176 -0.577338 2 6 0 -4.237303 1.804738 0.725035 3 6 0 8.583271 1.664582 -1.554968 4 6 0 7.421181 1.038501 -2.292014 5 6 0 6.297297 0.635606 -1.687439 6 6 0 7.136206 1.248663 0.452286 7 6 0 -2.658094 -1.838386 -0.169084 8 6 0 2.520001 -1.832246 -1.349268 9 6 0 -5.611551 3.293795 0.089813 10 6 0 -6.330135 4.446974 -0.289561 11 6 0 -6.330685 2.094454 0.079632 12 6 0 -4.143671 -1.898800 0.094284 13 6 0 2.953239 -0.744607 -0.392352 14 6 0 -4.988647 -1.544927 -1.137496 15 6 0 2.748690 0.674759 -0.956227 16 6 0 -6.279603 -1.011676 -0.483339 17 6 0 3.667484 1.480231 -0.014987 18 6 0 -5.722878 -0.287876 0.750065 19 6 0 4.816370 0.465384 0.301926 20 6 0 8.309824 1.683291 -0.059899 21 6 0 9.307600 2.168708 0.924026 22 7 0 -5.746099 5.670381 -0.361914 23 7 0 10.504149 2.604590 0.394101 24 7 0 -7.630150 4.327372 -0.614471 25 7 0 -7.621602 1.937661 -0.249382 26 7 0 -4.305044 3.094533 0.495602 27 7 0 -5.422400 1.128456 0.475295 28 7 0 6.103391 0.743984 -0.302930 29 8 0 -5.211656 -2.717509 -1.912074 30 8 0 1.420386 1.090734 -1.058685 31 8 0 -7.055803 -2.101335 -0.026490 32 8 0 2.902921 1.761837 1.146797 33 8 0 -0.552792 -1.754642 3.022271 34 8 0 1.216330 -5.138039 0.113264 35 8 0 9.120250 2.170439 2.140969 36 8 0 -0.144672 -0.438220 0.840291 37 8 0 -0.196311 -3.454887 -1.332369 38 8 0 -4.517683 -0.942557 1.101089 39 8 0 4.359913 -0.815610 -0.139718 40 8 0 -1.964468 -2.311562 1.020400 41 8 0 2.331909 -3.110329 -0.674911 42 8 0 0.509455 -2.962656 1.125642 43 15 0 -0.532559 -1.735793 1.426227 44 15 0 0.874862 -3.635811 -0.327179 45 1 0 -9.237441 3.064164 -0.849838 46 1 0 -3.363435 1.279516 1.080977 47 1 0 9.510201 1.107225 -1.774046 48 1 0 8.767054 2.685132 -1.942286 49 1 0 7.509918 0.893608 -3.364669 50 1 0 5.486142 0.159215 -2.222807 51 1 0 6.985123 1.280784 1.526549 52 1 0 -2.383414 -2.496011 -0.996921 53 1 0 -2.335582 -0.816860 -0.386581 54 1 0 3.291159 -2.012957 -2.101179 55 1 0 1.587879 -1.537603 -1.840288 56 1 0 -4.421024 -2.903644 0.435025 57 1 0 2.391720 -0.832080 0.545959 58 1 0 -4.500851 -0.760791 -1.731373 59 1 0 3.168440 0.719240 -1.969945 60 1 0 -6.862414 -0.339353 -1.123179 61 1 0 4.056517 2.396116 -0.475958 62 1 0 -6.429834 -0.344694 1.582890 63 1 0 4.975645 0.456218 1.387600 64 1 0 -6.349906 6.472986 -0.463647 65 1 0 -4.835052 5.798303 0.053235 66 1 0 11.124385 3.070474 1.042073 67 1 0 10.587556 2.855724 -0.579716 68 1 0 -5.415249 -2.451880 -2.822167 69 1 0 0.974205 0.914754 -0.208860 70 1 0 -6.925440 -2.811458 -0.681458 71 1 0 3.397604 2.382564 1.702718 72 1 0 -0.977695 -2.544010 3.397826 73 1 0 0.528273 -5.742810 -0.210146 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1038813 0.0262845 0.0224516 726 basis functions, 1396 primitive gaussians, 726 cartesian basis functions 173 alpha electrons 173 beta electrons nuclear repulsion energy 6028.3835293755 Hartrees. NAtoms= 73 NActive= 73 NUniq= 73 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 1.94D+04 ExpMxC= 2.91D+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) = -2936.90301487 A.U. after 12 cycles Convg = 0.4515D-08 -V/T = 2.0078 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001135439 RMS 0.000150479 Step number 51 out of a maximum of 421 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.83D+00 RLast= 2.38D-01 DXMaxT set to 7.07D-01 Eigenvalues --- 0.00010 0.00191 0.00218 0.00347 0.00390 Eigenvalues --- 0.00451 0.00516 0.00586 0.00730 0.00942 Eigenvalues --- 0.01025 0.01156 0.01315 0.01375 0.01509 Eigenvalues --- 0.01761 0.01824 0.01899 0.01985 0.02118 Eigenvalues --- 0.02192 0.02234 0.02275 0.02330 0.02334 Eigenvalues --- 0.02384 0.02395 0.02430 0.02608 0.02623 Eigenvalues --- 0.02704 0.02747 0.02880 0.02986 0.03093 Eigenvalues --- 0.03149 0.03251 0.03327 0.03634 0.03706 Eigenvalues --- 0.03872 0.03954 0.04339 0.04455 0.04523 Eigenvalues --- 0.04558 0.04913 0.05022 0.05051 0.05065 Eigenvalues --- 0.05165 0.05333 0.05371 0.05443 0.05605 Eigenvalues --- 0.05640 0.05674 0.05716 0.05812 0.05876 Eigenvalues --- 0.05905 0.06043 0.06147 0.06343 0.06403 Eigenvalues --- 0.06701 0.07099 0.07120 0.07194 0.07711 Eigenvalues --- 0.07914 0.08354 0.08564 0.09137 0.09975 Eigenvalues --- 0.10134 0.10222 0.11135 0.11944 0.12079 Eigenvalues --- 0.13097 0.13617 0.13993 0.14186 0.14620 Eigenvalues --- 0.14846 0.15323 0.15568 0.15825 0.15894 Eigenvalues --- 0.15927 0.15979 0.15996 0.15999 0.16001 Eigenvalues --- 0.16005 0.16006 0.16023 0.16053 0.16088 Eigenvalues --- 0.16146 0.16232 0.16505 0.16777 0.16976 Eigenvalues --- 0.17108 0.17727 0.17998 0.18780 0.19474 Eigenvalues --- 0.19865 0.20495 0.20687 0.21779 0.21945 Eigenvalues --- 0.22082 0.22370 0.22840 0.23212 0.23404 Eigenvalues --- 0.23518 0.23654 0.23862 0.24685 0.24849 Eigenvalues --- 0.24965 0.24995 0.25005 0.25103 0.25164 Eigenvalues --- 0.25493 0.25654 0.26194 0.26496 0.27504 Eigenvalues --- 0.27853 0.28169 0.28381 0.28737 0.28995 Eigenvalues --- 0.30616 0.32697 0.33879 0.34003 0.34045 Eigenvalues --- 0.34170 0.34189 0.34225 0.34249 0.34293 Eigenvalues --- 0.34330 0.34352 0.34487 0.34515 0.34565 Eigenvalues --- 0.34711 0.35034 0.35594 0.37181 0.37636 Eigenvalues --- 0.38136 0.39437 0.39988 0.40037 0.40568 Eigenvalues --- 0.40861 0.41678 0.41870 0.42129 0.43249 Eigenvalues --- 0.43323 0.44115 0.44512 0.48398 0.48407 Eigenvalues --- 0.49298 0.49586 0.50146 0.50908 0.51054 Eigenvalues --- 0.51215 0.51436 0.51457 0.51483 0.52088 Eigenvalues --- 0.52942 0.53211 0.53621 0.55251 0.55604 Eigenvalues --- 0.55733 0.56324 0.56835 0.57421 0.59929 Eigenvalues --- 0.61027 0.61154 0.61170 0.63419 0.65116 Eigenvalues --- 0.71344 0.71656 0.76825 0.78423 0.88162 Eigenvalues --- 0.93940 0.95184 0.95834 0.96508 0.99138 Eigenvalues --- 0.99461 1.00315 1.468761000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.220 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.66435 -0.66435 Cosine: 0.881 > 0.500 Length: 1.532 GDIIS step was calculated using 2 of the last 51 vectors. Iteration 1 RMS(Cart)= 0.16855353 RMS(Int)= 0.00292447 Iteration 2 RMS(Cart)= 0.00861161 RMS(Int)= 0.00011278 Iteration 3 RMS(Cart)= 0.00002319 RMS(Int)= 0.00011259 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011259 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.53726 -0.00010 0.00013 0.00016 0.00029 2.53755 R2 2.52672 0.00007 0.00004 0.00010 0.00013 2.52686 R3 2.05631 0.00001 -0.00001 -0.00006 -0.00007 2.05624 R4 2.47893 -0.00015 0.00017 0.00020 0.00036 2.47929 R5 2.62133 0.00043 -0.00002 0.00050 0.00048 2.62181 R6 2.04073 0.00008 0.00010 0.00032 0.00042 2.04115 R7 2.85697 -0.00004 -0.00006 -0.00012 -0.00028 2.85669 R8 2.87236 0.00004 0.00019 0.00035 0.00043 2.87279 R9 2.08542 0.00001 -0.00006 -0.00010 -0.00016 2.08526 R10 2.09181 -0.00001 0.00006 0.00011 0.00017 2.09198 R11 2.52895 0.00002 -0.00001 0.00001 0.00000 2.52895 R12 2.05230 0.00003 -0.00006 -0.00015 -0.00021 2.05209 R13 2.64980 0.00029 -0.00055 -0.00112 -0.00157 2.64823 R14 2.04540 0.00004 -0.00008 -0.00019 -0.00026 2.04513 R15 2.55541 -0.00015 0.00010 0.00016 0.00026 2.55567 R16 2.59915 0.00030 -0.00021 -0.00030 -0.00040 2.59875 R17 2.05094 0.00000 -0.00010 -0.00021 -0.00031 2.05063 R18 2.85339 0.00009 -0.00048 -0.00059 -0.00107 2.85232 R19 2.75141 -0.00030 -0.00015 -0.00040 -0.00055 2.75086 R20 2.06425 0.00004 -0.00033 -0.00058 -0.00090 2.06334 R21 2.06563 -0.00002 -0.00015 -0.00033 -0.00047 2.06516 R22 2.85739 -0.00014 0.00016 0.00016 0.00032 2.85771 R23 2.75384 0.00000 -0.00079 -0.00143 -0.00223 2.75161 R24 2.06379 0.00004 -0.00001 -0.00001 -0.00002 2.06377 R25 2.06730 -0.00004 0.00020 0.00037 0.00057 2.06787 R26 2.66586 -0.00002 -0.00019 -0.00043 -0.00062 2.66524 R27 2.64270 0.00003 0.00002 0.00006 0.00007 2.64277 R28 2.61256 0.00000 0.00006 0.00007 0.00013 2.61269 R29 2.56548 -0.00005 0.00118 0.00251 0.00370 2.56918 R30 2.54230 0.00002 -0.00010 -0.00023 -0.00033 2.54198 R31 2.53484 0.00002 -0.00026 -0.00050 -0.00075 2.53409 R32 2.61485 0.00031 -0.00053 -0.00064 -0.00117 2.61369 R33 2.90090 0.00006 -0.00015 0.00012 -0.00003 2.90087 R34 2.71749 -0.00061 -0.00017 -0.00072 -0.00090 2.71659 R35 2.07245 0.00006 0.00002 0.00004 0.00005 2.07251 R36 2.91189 -0.00003 0.00016 0.00032 0.00048 2.91237 R37 2.70409 -0.00012 -0.00011 -0.00005 -0.00016 2.70393 R38 2.07301 -0.00004 0.00020 0.00030 0.00050 2.07351 R39 2.91462 -0.00002 -0.00014 -0.00023 -0.00036 2.91426 R40 2.68890 -0.00008 -0.00008 -0.00013 -0.00021 2.68869 R41 2.07483 -0.00002 0.00004 0.00010 0.00014 2.07497 R42 2.91465 -0.00015 0.00010 -0.00010 0.00000 2.91465 R43 2.63745 0.00011 -0.00054 -0.00101 -0.00155 2.63590 R44 2.07508 -0.00013 0.00024 0.00040 0.00065 2.07573 R45 2.90005 0.00011 0.00083 0.00112 0.00194 2.90199 R46 2.67151 0.00020 -0.00025 -0.00012 -0.00036 2.67115 R47 2.07102 -0.00003 0.00017 0.00031 0.00047 2.07150 R48 2.95806 -0.00015 0.00069 0.00081 0.00149 2.95955 R49 2.68155 0.00038 -0.00050 -0.00070 -0.00120 2.68035 R50 2.07241 -0.00004 -0.00001 -0.00007 -0.00007 2.07234 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-0.00169 -0.01473 D78 3.10713 0.00004 -0.00209 -0.00409 -0.00617 3.10096 D79 -0.00610 0.00002 -0.00055 -0.00083 -0.00138 -0.00748 D80 3.13846 0.00002 -0.00110 -0.00043 -0.00152 3.13694 D81 0.02312 0.00000 -0.00056 0.00042 -0.00014 0.02299 D82 3.03078 -0.00001 0.00185 0.00162 0.00345 3.03423 D83 -3.12094 0.00000 -0.00010 0.00008 -0.00001 -3.12095 D84 -0.11328 -0.00001 0.00231 0.00128 0.00358 -0.10971 D85 -2.67563 0.00012 -0.00328 0.00249 -0.00078 -2.67641 D86 1.52641 0.00009 -0.00375 0.00124 -0.00251 1.52390 D87 -0.62227 0.00008 -0.00404 0.00135 -0.00269 -0.62496 D88 -0.56542 -0.00002 -0.00558 -0.00290 -0.00847 -0.57389 D89 -2.64656 -0.00004 -0.00605 -0.00415 -0.01019 -2.65675 D90 1.48795 -0.00006 -0.00634 -0.00405 -0.01038 1.47756 D91 1.47260 0.00006 -0.00492 -0.00123 -0.00614 1.46645 D92 -0.60855 0.00003 -0.00539 -0.00248 -0.00787 -0.61642 D93 -2.75723 0.00002 -0.00568 -0.00237 -0.00805 -2.76528 D94 2.40955 -0.00002 0.00698 0.00048 0.00747 2.41702 D95 0.27072 -0.00009 0.00839 0.00345 0.01183 0.28255 D96 -1.76395 -0.00009 0.00799 0.00169 0.00969 -1.75426 D97 -2.83410 -0.00017 0.00092 0.00039 0.00131 -2.83279 D98 1.23634 0.00001 0.00001 -0.00098 -0.00097 1.23537 D99 -0.85158 -0.00002 0.00001 -0.00114 -0.00113 -0.85271 D100 -0.73183 -0.00002 -0.00052 -0.00107 -0.00159 -0.73342 D101 -2.94457 0.00016 -0.00144 -0.00244 -0.00387 -2.94844 D102 1.25069 0.00013 -0.00143 -0.00260 -0.00403 1.24666 D103 1.31906 -0.00006 -0.00050 -0.00147 -0.00196 1.31710 D104 -0.89369 0.00012 -0.00141 -0.00283 -0.00425 -0.89793 D105 -2.98161 0.00009 -0.00140 -0.00300 -0.00440 -2.98601 D106 2.74679 -0.00012 -0.00020 -0.00181 -0.00201 2.74478 D107 0.61906 0.00005 0.00065 -0.00096 -0.00031 0.61875 D108 -1.40983 -0.00006 0.00058 -0.00095 -0.00037 -1.41019 D109 0.62946 0.00003 0.00103 0.00121 0.00223 0.63169 D110 -1.35191 -0.00002 0.00042 0.00042 0.00084 -1.35106 D111 2.73417 0.00001 0.00038 0.00006 0.00043 2.73460 D112 2.67084 -0.00001 0.00156 0.00211 0.00367 2.67451 D113 0.68948 -0.00005 0.00096 0.00132 0.00228 0.69175 D114 -1.50763 -0.00002 0.00091 0.00096 0.00186 -1.50577 D115 -1.42372 0.00002 0.00206 0.00248 0.00454 -1.41918 D116 2.87811 -0.00003 0.00146 0.00169 0.00315 2.88126 D117 0.68099 0.00000 0.00141 0.00133 0.00274 0.68373 D118 -2.74889 -0.00006 0.00175 -0.00226 -0.00050 -2.74940 D119 1.57683 -0.00008 0.00187 -0.00284 -0.00096 1.57587 D120 -0.60633 -0.00006 0.00159 -0.00286 -0.00127 -0.60760 D121 0.56856 -0.00001 0.00031 0.00268 0.00299 0.57155 D122 -1.46922 0.00004 0.00071 0.00369 0.00440 -1.46482 D123 2.66856 0.00009 0.00014 0.00286 0.00300 2.67156 D124 2.75999 -0.00001 0.00142 0.00441 0.00583 2.76582 D125 0.72222 0.00003 0.00182 0.00542 0.00724 0.72946 D126 -1.42319 0.00009 0.00125 0.00459 0.00584 -1.41735 D127 -1.42193 -0.00005 0.00152 0.00482 0.00635 -1.41558 D128 2.82348 -0.00001 0.00193 0.00583 0.00776 2.83124 D129 0.67808 0.00005 0.00136 0.00500 0.00636 0.68443 D130 0.85897 0.00003 -0.00141 0.00084 -0.00057 0.85840 D131 -1.19502 0.00015 -0.00227 -0.00024 -0.00252 -1.19754 D132 2.97010 0.00009 -0.00202 -0.00006 -0.00209 2.96802 D133 1.57846 -0.00006 0.00396 0.00127 0.00524 1.58369 D134 -0.49445 -0.00006 0.00387 0.00083 0.00469 -0.48976 D135 -2.57857 0.00011 0.00235 -0.00031 0.00204 -2.57652 D136 -2.70205 -0.00012 0.00436 0.00199 0.00635 -2.69570 D137 1.50823 -0.00012 0.00427 0.00154 0.00580 1.51403 D138 -0.57589 0.00005 0.00275 0.00040 0.00315 -0.57273 D139 -0.55411 -0.00006 0.00420 0.00196 0.00616 -0.54795 D140 -2.62702 -0.00006 0.00410 0.00151 0.00561 -2.62140 D141 1.57205 0.00011 0.00258 0.00038 0.00296 1.57502 D142 -0.62246 -0.00002 -0.00081 0.00079 -0.00003 -0.62248 D143 -2.53365 0.00004 -0.00106 0.00076 -0.00029 -2.53394 D144 1.59944 -0.00003 -0.00066 0.00115 0.00049 1.59994 D145 1.89246 0.00012 0.00111 -0.00173 -0.00062 1.89184 D146 -0.23272 0.00002 0.00006 -0.00334 -0.00328 -0.23600 D147 -2.29907 0.00008 0.00063 -0.00279 -0.00217 -2.30124 D148 -2.41101 -0.00001 0.00137 -0.00174 -0.00036 -2.41137 D149 1.74699 -0.00011 0.00032 -0.00335 -0.00302 1.74397 D150 -0.31935 -0.00006 0.00089 -0.00280 -0.00191 -0.32126 D151 -0.22587 0.00002 0.00132 -0.00190 -0.00058 -0.22644 D152 -2.35105 -0.00008 0.00027 -0.00351 -0.00324 -2.35429 D153 1.86579 -0.00003 0.00084 -0.00297 -0.00213 1.86366 D154 -2.98980 0.00000 0.01090 0.01866 0.02956 -2.96024 D155 1.35319 -0.00003 0.01088 0.01905 0.02993 1.38312 D156 -0.82992 -0.00005 0.01116 0.01934 0.03050 -0.79943 D157 -2.23841 0.00015 0.01920 0.02509 0.04430 -2.19411 D158 1.06595 0.00011 0.01667 0.02413 0.04081 1.10676 D159 -0.18234 0.00008 0.01948 0.02516 0.04463 -0.13771 D160 3.12202 0.00004 0.01695 0.02420 0.04114 -3.12003 D161 1.90092 -0.00006 0.02140 0.02751 0.04891 1.94983 D162 -1.07791 -0.00010 0.01887 0.02655 0.04543 -1.03248 D163 0.14638 0.00011 -0.00778 -0.00271 -0.01048 0.13590 D164 -1.96789 -0.00006 -0.00779 -0.00295 -0.01073 -1.97862 D165 2.24119 0.00004 -0.00835 -0.00394 -0.01230 2.22889 D166 -1.19855 0.00008 0.00282 -0.00186 0.00091 -1.19765 D167 1.83196 0.00000 0.02762 0.04306 0.07073 1.90269 D168 0.90267 0.00004 0.00328 -0.00142 0.00181 0.90447 D169 -2.35000 -0.00003 0.02808 0.04350 0.07163 -2.27837 D170 2.97801 0.00004 0.00382 -0.00045 0.00331 2.98133 D171 -0.27466 -0.00003 0.02862 0.04447 0.07314 -0.20152 D172 -0.23871 -0.00005 -0.00045 0.00264 0.00219 -0.23652 D173 -2.44180 0.00006 -0.00157 0.00152 -0.00005 -2.44186 D174 1.80510 0.00002 -0.00191 0.00105 -0.00087 1.80423 D175 0.00058 0.00002 -0.00089 -0.00143 -0.00232 -0.00173 D176 -3.11664 0.00002 -0.00069 -0.00213 -0.00282 -3.11946 D177 3.13669 0.00001 0.00001 0.00058 0.00059 3.13728 D178 0.01946 0.00001 0.00021 -0.00012 0.00009 0.01955 D179 2.97750 -0.00001 0.00146 0.00330 0.00477 2.98227 D180 0.32899 0.00002 -0.00239 -0.00755 -0.00995 0.31904 D181 -0.18770 -0.00000 0.00127 0.00398 0.00526 -0.18243 D182 -2.83621 0.00002 -0.00258 -0.00687 -0.00946 -2.84566 D183 2.93678 0.00011 0.00582 0.01058 0.01639 2.95317 D184 0.69549 -0.00001 0.00527 0.00895 0.01423 0.70972 D185 -1.19229 0.00012 0.00505 0.00896 0.01400 -1.17829 D186 -0.21218 0.00014 0.00298 0.00687 0.00985 -0.20233 D187 -2.46830 -0.00026 0.00383 0.00795 0.01178 -2.45652 D188 1.93374 0.00045 0.00458 0.01014 0.01471 1.94845 D189 2.55329 0.00010 -0.01134 -0.01968 -0.03101 2.52228 D190 0.34054 0.00008 -0.01133 -0.01978 -0.03111 0.30943 D191 -1.89700 0.00018 -0.01070 -0.01802 -0.02872 -1.92572 D192 2.95887 0.00004 0.01990 0.03735 0.05725 3.01612 D193 0.71713 -0.00004 0.02056 0.03855 0.05911 0.77623 D194 -1.50421 0.00032 0.02080 0.03916 0.05996 -1.44425 D195 3.00273 0.00008 -0.02910 -0.04868 -0.07778 2.92496 D196 -1.13240 0.00012 -0.03080 -0.05199 -0.08279 -1.21520 D197 1.12748 0.00015 -0.03159 -0.05353 -0.08512 1.04237 D198 -2.61586 0.00017 0.01849 0.03630 0.05479 -2.56107 D199 -0.42031 0.00018 0.01961 0.03837 0.05798 -0.36233 D200 1.85746 -0.00005 0.01892 0.03716 0.05609 1.91355 Item Value Threshold Converged? Maximum Force 0.001135 0.002500 YES RMS Force 0.000150 0.001667 YES Maximum Displacement 0.875086 0.010000 NO RMS Displacement 0.173643 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H29N7O14P2)] Deg. of freedom 213 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.901397 3.355893 -0.379698 2 6 0 -3.956454 1.773530 0.570873 3 6 0 8.468738 1.694515 -1.504346 4 6 0 7.296695 1.119183 -2.266273 5 6 0 6.157607 0.731560 -1.680457 6 6 0 7.001971 1.246297 0.481617 7 6 0 -2.720073 -2.010513 -0.240272 8 6 0 2.439413 -1.835031 -1.398566 9 6 0 -5.267982 3.356521 0.034815 10 6 0 -5.931599 4.555425 -0.298992 11 6 0 -6.073839 2.216698 0.119578 12 6 0 -4.190420 -1.943314 0.094105 13 6 0 2.840897 -0.753647 -0.420675 14 6 0 -5.063380 -1.551822 -1.106365 15 6 0 2.604998 0.669868 -0.962089 16 6 0 -6.273736 -0.900667 -0.406875 17 6 0 3.500390 1.480595 -0.002978 18 6 0 -5.599242 -0.192521 0.777126 19 6 0 4.674312 0.488844 0.298842 20 6 0 8.191182 1.662289 -0.010032 21 6 0 9.199173 2.078057 0.994197 22 7 0 -5.266641 5.730314 -0.459747 23 7 0 10.410579 2.495738 0.485452 24 7 0 -7.262220 4.531209 -0.494714 25 7 0 -7.398097 2.153416 -0.081841 26 7 0 -3.947683 3.061203 0.319627 27 7 0 -5.208837 1.189044 0.449229 28 7 0 5.955421 0.808814 -0.295887 29 8 0 -5.415355 -2.719532 -1.839105 30 8 0 1.269092 1.056982 -1.067584 31 8 0 -7.110867 -1.911880 0.117213 32 8 0 2.727521 1.719784 1.162037 33 8 0 -0.652870 -1.883521 2.967859 34 8 0 1.257816 -5.173324 0.095322 35 8 0 9.006899 2.039938 2.210039 36 8 0 -0.299620 -0.505662 0.819690 37 8 0 -0.225898 -3.569014 -1.367347 38 8 0 -4.430329 -0.928924 1.084069 39 8 0 4.248079 -0.795419 -0.164854 40 8 0 -2.000951 -2.490015 0.931044 41 8 0 2.299440 -3.134236 -0.756170 42 8 0 0.503637 -2.991533 1.065215 43 15 0 -0.616270 -1.836317 1.373996 44 15 0 0.863758 -3.693249 -0.373819 45 1 0 -8.975643 3.392448 -0.548968 46 1 0 -3.092926 1.188190 0.850830 47 1 0 9.385008 1.127541 -1.742343 48 1 0 8.673531 2.725252 -1.852424 49 1 0 7.388403 1.003164 -3.342074 50 1 0 5.337475 0.295953 -2.236217 51 1 0 6.847589 1.242545 1.555717 52 1 0 -2.532464 -2.718954 -1.049656 53 1 0 -2.334270 -1.026281 -0.517271 54 1 0 3.212675 -1.971282 -2.157634 55 1 0 1.496096 -1.561119 -1.880802 56 1 0 -4.532747 -2.910964 0.480457 57 1 0 2.279147 -0.869783 0.514693 58 1 0 -4.543694 -0.822680 -1.741927 59 1 0 3.031136 0.739339 -1.972101 60 1 0 -6.832364 -0.198805 -1.036917 61 1 0 3.867316 2.414473 -0.445518 62 1 0 -6.267061 -0.174847 1.643497 63 1 0 4.830357 0.466670 1.384509 64 1 0 -5.822977 6.572651 -0.491826 65 1 0 -4.323271 5.796803 -0.105769 66 1 0 11.045248 2.913103 1.151990 67 1 0 10.510229 2.773392 -0.479403 68 1 0 -5.641501 -2.458759 -2.745251 69 1 0 0.817969 0.857232 -0.225496 70 1 0 -7.070791 -2.646469 -0.522395 71 1 0 3.192025 2.362648 1.718555 72 1 0 -1.020294 -2.708081 3.327620 73 1 0 0.589559 -5.807770 -0.212005 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1014174 0.0274513 0.0231305 726 basis functions, 1396 primitive gaussians, 726 cartesian basis functions 173 alpha electrons 173 beta electrons nuclear repulsion energy 6059.5104231108 Hartrees. NAtoms= 73 NActive= 73 NUniq= 73 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 1.94D+04 ExpMxC= 2.91D+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) = -2936.90324993 A.U. after 13 cycles Convg = 0.2747D-08 -V/T = 2.0078 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002892406 RMS 0.000355136 Step number 52 out of a maximum of 421 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.72D+00 RLast= 4.46D-01 DXMaxT set to 1.00D+00 Eigenvalues --- -0.00375 0.00101 0.00209 0.00313 0.00351 Eigenvalues --- 0.00400 0.00489 0.00587 0.00722 0.00789 Eigenvalues --- 0.00932 0.01024 0.01289 0.01354 0.01426 Eigenvalues --- 0.01756 0.01813 0.01858 0.01970 0.02111 Eigenvalues --- 0.02187 0.02211 0.02233 0.02277 0.02318 Eigenvalues --- 0.02337 0.02381 0.02397 0.02609 0.02613 Eigenvalues --- 0.02686 0.02747 0.02793 0.02976 0.03083 Eigenvalues --- 0.03151 0.03165 0.03257 0.03434 0.03678 Eigenvalues --- 0.03788 0.03895 0.04246 0.04424 0.04506 Eigenvalues --- 0.04540 0.04870 0.04977 0.05038 0.05069 Eigenvalues --- 0.05142 0.05324 0.05361 0.05432 0.05503 Eigenvalues --- 0.05585 0.05673 0.05706 0.05741 0.05863 Eigenvalues --- 0.05897 0.05986 0.06065 0.06309 0.06371 Eigenvalues --- 0.06671 0.07088 0.07121 0.07178 0.07584 Eigenvalues --- 0.07912 0.08333 0.08535 0.09123 0.09969 Eigenvalues --- 0.10094 0.10206 0.11129 0.11918 0.12074 Eigenvalues --- 0.12947 0.13598 0.13849 0.14141 0.14609 Eigenvalues --- 0.14824 0.15313 0.15538 0.15733 0.15850 Eigenvalues --- 0.15913 0.15973 0.15994 0.15999 0.16000 Eigenvalues --- 0.16004 0.16006 0.16014 0.16048 0.16080 Eigenvalues --- 0.16141 0.16203 0.16290 0.16688 0.16914 Eigenvalues --- 0.17088 0.17478 0.17971 0.18742 0.19282 Eigenvalues --- 0.19824 0.20375 0.20620 0.21648 0.21818 Eigenvalues --- 0.21957 0.22190 0.22771 0.23206 0.23398 Eigenvalues --- 0.23544 0.23638 0.23826 0.24624 0.24822 Eigenvalues --- 0.24920 0.24994 0.25003 0.25108 0.25161 Eigenvalues --- 0.25455 0.25606 0.25950 0.26501 0.27495 Eigenvalues --- 0.27662 0.28141 0.28377 0.28682 0.28980 Eigenvalues --- 0.30507 0.31867 0.33824 0.33916 0.34043 Eigenvalues --- 0.34169 0.34189 0.34225 0.34246 0.34293 Eigenvalues --- 0.34328 0.34351 0.34479 0.34511 0.34549 Eigenvalues --- 0.34615 0.34873 0.35377 0.37123 0.37583 Eigenvalues --- 0.38101 0.39221 0.39604 0.40033 0.40538 Eigenvalues --- 0.40824 0.41630 0.41704 0.41977 0.43106 Eigenvalues --- 0.43248 0.44098 0.44508 0.48387 0.48404 Eigenvalues --- 0.49216 0.49529 0.50101 0.50856 0.51002 Eigenvalues --- 0.51199 0.51312 0.51438 0.51477 0.52077 Eigenvalues --- 0.52893 0.53180 0.53583 0.55199 0.55539 Eigenvalues --- 0.55601 0.56138 0.56773 0.57386 0.58904 Eigenvalues --- 0.61026 0.61154 0.61170 0.63363 0.65105 Eigenvalues --- 0.70419 0.71639 0.76824 0.78423 0.88158 Eigenvalues --- 0.92752 0.94992 0.95234 0.96274 0.99099 Eigenvalues --- 0.99292 1.00170 1.293321000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvalue 1 out of range, new value = 0.003747 Eigenvector: 1 R1 -0.00016 R2 -0.00139 R3 -0.00092 R4 0.00066 R5 -0.00038 R6 0.00200 R7 0.00002 R8 0.00055 R9 -0.00001 R10 0.00024 R11 0.00014 R12 -0.00143 R13 -0.00460 R14 -0.00167 R15 0.00024 R16 -0.00051 R17 -0.00134 R18 0.00487 R19 -0.00230 R20 -0.00020 R21 -0.00258 R22 0.00414 R23 -0.00425 R24 -0.00076 R25 0.00143 R26 -0.00082 R27 0.00102 R28 0.00037 R29 0.01025 R30 -0.00195 R31 -0.00025 R32 -0.00113 R33 0.00534 R34 0.00082 R35 0.00050 R36 -0.00041 R37 0.00076 R38 -0.00085 R39 0.00970 R40 0.00361 R41 0.00072 R42 0.00031 R43 -0.00340 R44 0.00227 R45 -0.00429 R46 -0.00357 R47 0.00037 R48 0.00488 R49 -0.00516 R50 0.00039 R51 -0.00009 R52 -0.00870 R53 0.00057 R54 0.00282 R55 0.00200 R56 -0.00053 R57 -0.00235 R58 -0.00756 R59 0.00174 R60 0.00213 R61 0.00217 R62 -0.00210 R63 -0.00255 R64 0.00058 R65 -0.00011 R66 -0.00152 R67 -0.00036 R68 -0.00965 R69 -0.00183 R70 -0.00204 R71 -0.00157 R72 0.00252 R73 -0.00194 R74 -0.00839 R75 0.00178 R76 -0.00226 R77 -0.01151 A1 -0.00063 A2 0.00060 A3 0.00002 A4 -0.00381 A5 -0.00061 A6 0.00438 A7 0.00007 A8 -0.00149 A9 0.00059 A10 0.00179 A11 -0.00162 A12 0.00067 A13 -0.00119 A14 0.00104 A15 0.00026 A16 0.00083 A17 -0.00260 A18 0.00226 A19 0.00149 A20 -0.00254 A21 0.00114 A22 0.00122 A23 0.02766 A24 -0.01999 A25 -0.00329 A26 -0.00075 A27 -0.00462 A28 0.01032 A29 -0.00235 A30 0.00340 A31 -0.00674 A32 -0.00177 A33 -0.00349 A34 -0.00170 A35 0.00334 A36 -0.00163 A37 -0.00116 A38 0.00109 A39 -0.00025 A40 0.00062 A41 -0.00071 A42 0.00010 A43 0.00337 A44 -0.03712 A45 0.02146 A46 0.01029 A47 0.00840 A48 -0.00723 A49 0.01429 A50 0.00309 A51 -0.00245 A52 -0.00410 A53 -0.00673 A54 -0.00454 A55 0.00592 A56 -0.00203 A57 0.00044 A58 0.00097 A59 0.00152 A60 -0.00580 A61 -0.00386 A62 -0.00092 A63 -0.00167 A64 0.00549 A65 -0.00441 A66 0.00429 A67 0.01044 A68 -0.00543 A69 -0.00074 A70 -0.00177 A71 -0.00167 A72 -0.00019 A73 -0.00227 A74 0.00416 A75 0.00030 A76 -0.00062 A77 -0.00399 A78 0.00238 A79 0.00331 A80 -0.00008 A81 -0.01076 A82 0.00560 A83 -0.00673 A84 0.00943 A85 0.00228 A86 -0.00072 A87 -0.00669 A88 0.01080 A89 -0.00469 A90 -0.00125 A91 -0.00280 A92 0.00372 A93 -0.00090 A94 0.00252 A95 -0.00075 A96 -0.00179 A97 -0.01672 A98 -0.01611 A99 -0.01944 A100 0.01262 A101 0.01221 A102 0.01211 A103 0.00054 A104 0.00006 A105 0.00284 A106 0.00314 A107 -0.00283 A108 -0.00474 A109 -0.00090 A110 0.00762 A111 -0.00389 A112 -0.00257 A113 0.01551 A114 -0.01286 A115 0.00021 A116 0.00776 A117 0.00617 A118 0.00944 A119 -0.00709 A120 -0.00489 A121 0.00720 A122 0.01544 A123 -0.00891 A124 0.00782 A125 0.01128 A126 0.00895 A127 -0.01023 A128 -0.00732 A129 0.00477 A130 -0.00192 A131 0.00634 A132 0.00092 A133 -0.00034 A134 -0.01026 D1 -0.00535 D2 -0.00821 D3 0.00580 D4 0.00867 D5 0.01304 D6 0.03194 D7 -0.00973 D8 0.02566 D9 -0.02778 D10 0.00761 D11 0.02421 D12 0.01455 D13 0.02551 D14 0.01585 D15 0.02581 D16 0.01615 D17 -0.01916 D18 -0.00710 D19 -0.01852 D20 -0.00646 D21 -0.01947 D22 -0.00741 D23 -0.00622 D24 -0.01998 D25 0.00344 D26 -0.01031 D27 -0.01912 D28 0.06135 D29 -0.00645 D30 0.07402 D31 -0.00391 D32 -0.01524 D33 0.00863 D34 -0.00271 D35 0.02430 D36 -0.05589 D37 0.01205 D38 -0.06814 D39 -0.09682 D40 -0.08694 D41 -0.06796 D42 -0.08397 D43 -0.07409 D44 -0.05512 D45 -0.08452 D46 -0.07464 D47 -0.05566 D48 0.48643 D49 0.45466 D50 0.46242 D51 -0.00770 D52 -0.01367 D53 -0.00834 D54 -0.00426 D55 -0.01022 D56 -0.00489 D57 -0.00062 D58 -0.00658 D59 -0.00125 D60 -0.10083 D61 -0.10222 D62 -0.11086 D63 0.01588 D64 0.00164 D65 0.01491 D66 0.00066 D67 -0.00089 D68 0.00526 D69 -0.00008 D70 0.00606 D71 -0.01069 D72 -0.01163 D73 0.04287 D74 -0.06831 D75 0.05707 D76 -0.05411 D77 0.00103 D78 -0.01275 D79 -0.00244 D80 -0.00999 D81 0.00184 D82 -0.03237 D83 0.00811 D84 -0.02610 D85 0.10212 D86 0.09880 D87 0.10720 D88 0.06526 D89 0.06194 D90 0.07033 D91 0.06626 D92 0.06294 D93 0.07134 D94 -0.07446 D95 -0.06412 D96 -0.07582 D97 -0.02975 D98 -0.03327 D99 -0.03696 D100 -0.02096 D101 -0.02448 D102 -0.02817 D103 -0.03132 D104 -0.03484 D105 -0.03853 D106 0.04418 D107 0.02797 D108 0.04007 D109 -0.03974 D110 -0.04063 D111 -0.03543 D112 -0.03829 D113 -0.03918 D114 -0.03397 D115 -0.04405 D116 -0.04494 D117 -0.03973 D118 0.00315 D119 -0.00338 D120 -0.00159 D121 0.00534 D122 0.00536 D123 -0.00072 D124 0.00448 D125 0.00451 D126 -0.00157 D127 0.01041 D128 0.01043 D129 0.00435 D130 0.03217 D131 0.03383 D132 0.03260 D133 0.01061 D134 0.00193 D135 -0.00336 D136 0.00855 D137 -0.00012 D138 -0.00541 D139 0.00603 D140 -0.00265 D141 -0.00793 D142 0.02225 D143 0.01355 D144 0.01698 D145 0.02536 D146 0.01044 D147 0.01571 D148 0.02871 D149 0.01379 D150 0.01906 D151 0.02838 D152 0.01347 D153 0.01874 D154 0.03648 D155 0.03723 D156 0.04115 D157 -0.04433 D158 -0.00291 D159 -0.03890 D160 0.00252 D161 -0.02816 D162 0.01326 D163 0.03945 D164 0.03244 D165 0.03174 D166 -0.01255 D167 0.07036 D168 -0.00351 D169 0.07940 D170 -0.00188 D171 0.08103 D172 -0.02358 D173 -0.03262 D174 -0.03255 D175 -0.00521 D176 -0.00404 D177 0.00621 D178 0.00738 D179 0.02747 D180 -0.05876 D181 0.02636 D182 -0.05988 D183 0.02353 D184 0.01202 D185 0.01396 D186 0.03692 D187 0.03421 D188 0.04390 D189 -0.03522 D190 -0.03612 D191 -0.02276 D192 0.08692 D193 0.08166 D194 0.09048 D195 0.00372 D196 -0.00489 D197 -0.00638 D198 0.08510 D199 0.09495 D200 0.08783 Cosine: 0.942 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.27818 -0.27818 Cosine: 0.942 > 0.500 Length: 1.353 GDIIS step was calculated using 2 of the last 52 vectors. Iteration 1 RMS(Cart)= 0.37160934 RMS(Int)= 0.01909159 Iteration 2 RMS(Cart)= 0.32418180 RMS(Int)= 0.00654529 Iteration 3 RMS(Cart)= 0.02516205 RMS(Int)= 0.00016714 Iteration 4 RMS(Cart)= 0.00013974 RMS(Int)= 0.00016297 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00016297 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.53755 -0.00017 0.00008 -0.00067 -0.00060 2.53695 R2 2.52686 0.00007 0.00004 -0.00158 -0.00154 2.52531 R3 2.05624 0.00002 -0.00002 -0.00088 -0.00090 2.05534 R4 2.47929 -0.00014 0.00010 -0.00012 -0.00003 2.47926 R5 2.62181 0.00067 0.00013 -0.00003 0.00015 2.62196 R6 2.04115 0.00024 0.00012 0.00157 0.00169 2.04284 R7 2.85669 0.00002 -0.00008 0.00028 0.00018 2.85687 R8 2.87279 -0.00001 0.00012 0.00038 0.00048 2.87327 R9 2.08526 0.00001 -0.00004 0.00015 0.00011 2.08537 R10 2.09198 -0.00001 0.00005 0.00008 0.00013 2.09211 R11 2.52895 -0.00002 0.00000 0.00024 0.00024 2.52919 R12 2.05209 0.00008 -0.00006 -0.00125 -0.00131 2.05078 R13 2.64823 0.00082 -0.00044 -0.00297 -0.00338 2.64486 R14 2.04513 0.00015 -0.00007 -0.00150 -0.00158 2.04356 R15 2.55567 -0.00031 0.00007 -0.00022 -0.00015 2.55552 R16 2.59875 0.00059 -0.00011 0.00023 0.00014 2.59889 R17 2.05063 0.00005 -0.00009 -0.00103 -0.00112 2.04951 R18 2.85232 0.00038 -0.00030 0.00673 0.00643 2.85876 R19 2.75086 -0.00031 -0.00015 -0.00232 -0.00247 2.74839 R20 2.06334 0.00011 -0.00025 0.00099 0.00074 2.06408 R21 2.06516 -0.00007 -0.00013 -0.00213 -0.00227 2.06289 R22 2.85771 -0.00020 0.00009 0.00349 0.00358 2.86129 R23 2.75161 0.00015 -0.00062 -0.00167 -0.00229 2.74932 R24 2.06377 0.00005 -0.00001 -0.00064 -0.00065 2.06312 R25 2.06787 -0.00006 0.00016 0.00068 0.00083 2.06870 R26 2.66524 -0.00001 -0.00017 -0.00020 -0.00036 2.66488 R27 2.64277 0.00002 0.00002 0.00107 0.00107 2.64384 R28 2.61269 0.00002 0.00004 0.00017 0.00014 2.61284 R29 2.56918 -0.00005 0.00103 0.00625 0.00728 2.57646 R30 2.54198 0.00002 -0.00009 -0.00163 -0.00172 2.54025 R31 2.53409 0.00012 -0.00021 0.00065 0.00044 2.53453 R32 2.61369 0.00036 -0.00033 0.00083 0.00055 2.61424 R33 2.90087 0.00013 -0.00001 0.00580 0.00558 2.90645 R34 2.71659 -0.00081 -0.00025 0.00068 0.00033 2.71692 R35 2.07251 0.00006 0.00002 0.00055 0.00056 2.07307 R36 2.91237 -0.00031 0.00013 -0.00090 -0.00076 2.91161 R37 2.70393 -0.00021 -0.00004 0.00156 0.00151 2.70544 R38 2.07351 -0.00017 0.00014 -0.00179 -0.00165 2.07185 R39 2.91426 0.00005 -0.00010 0.01032 0.01024 2.92449 R40 2.68869 0.00005 -0.00006 0.00377 0.00371 2.69240 R41 2.07497 -0.00004 0.00004 0.00059 0.00063 2.07559 R42 2.91465 -0.00020 0.00000 -0.00049 -0.00048 2.91417 R43 2.63590 0.00046 -0.00043 -0.00164 -0.00208 2.63383 R44 2.07573 -0.00028 0.00018 0.00141 0.00159 2.07732 R45 2.90199 0.00019 0.00054 -0.00654 -0.00583 2.89616 R46 2.67115 0.00013 -0.00010 -0.00274 -0.00284 2.66831 R47 2.07150 -0.00003 0.00013 -0.00027 -0.00014 2.07136 R48 2.95955 -0.00046 0.00042 0.00250 0.00291 2.96247 R49 2.68035 0.00079 -0.00033 -0.00331 -0.00364 2.67670 R50 2.07234 -0.00008 -0.00002 0.00040 0.00038 2.07272 R51 2.78288 -0.00051 -0.00056 0.00090 0.00034 2.78322 R52 2.67439 0.00044 -0.00027 -0.00653 -0.00666 2.66772 R53 2.06741 -0.00008 0.00007 0.00039 0.00046 2.06787 R54 2.73673 -0.00005 -0.00047 0.00568 0.00522 2.74194 R55 2.70305 0.00033 0.00031 0.00010 0.00040 2.70345 R56 2.07312 0.00001 -0.00015 0.00020 0.00005 2.07317 R57 2.80125 0.00039 -0.00034 -0.00126 -0.00160 2.79965 R58 2.60534 0.00025 -0.00034 -0.00658 -0.00691 2.59843 R59 2.32728 -0.00029 0.00014 0.00127 0.00140 2.32868 R60 1.90860 0.00006 0.00025 0.00117 0.00142 1.91002 R61 1.90822 0.00004 0.00025 0.00117 0.00142 1.90964 R62 1.90972 0.00003 -0.00009 -0.00182 -0.00190 1.90782 R63 1.90663 0.00002 -0.00010 -0.00225 -0.00234 1.90428 R64 1.83240 -0.00002 -0.00001 0.00066 0.00065 1.83305 R65 1.84432 0.00009 0.00007 -0.00055 -0.00047 1.84385 R66 1.84219 -0.00002 0.00002 -0.00159 -0.00157 1.84063 R67 1.83094 0.00001 -0.00008 -0.00004 -0.00012 1.83082 R68 3.01408 0.00154 -0.00068 -0.00637 -0.00705 3.00703 R69 1.83637 0.00018 -0.00010 -0.00150 -0.00160 1.83477 R70 3.02710 0.00047 -0.00021 -0.00117 -0.00138 3.02572 R71 1.83560 0.00016 -0.00006 -0.00139 -0.00145 1.83416 R72 2.78897 0.00068 0.00012 0.00188 0.00201 2.79098 R73 2.79646 -0.00027 -0.00012 -0.00170 -0.00181 2.79465 R74 3.01224 0.00095 -0.00094 -0.00452 -0.00546 3.00679 R75 2.99977 0.00016 -0.00003 0.00189 0.00186 3.00163 R76 3.09596 -0.00099 0.00044 -0.00465 -0.00421 3.09175 R77 3.10106 0.00107 -0.00071 -0.00829 -0.00900 3.09206 A1 2.24852 0.00008 -0.00022 0.00028 0.00006 2.24858 A2 2.01219 -0.00002 0.00007 0.00044 0.00051 2.01271 A3 2.02246 -0.00006 0.00015 -0.00073 -0.00058 2.02188 A4 1.98528 -0.00010 -0.00031 -0.00236 -0.00265 1.98264 A5 2.18482 0.00006 -0.00050 0.00206 0.00147 2.18629 A6 2.11308 0.00004 0.00082 0.00026 0.00098 2.11406 A7 1.92390 0.00015 -0.00016 0.00095 0.00074 1.92464 A8 1.91721 -0.00007 -0.00005 -0.00130 -0.00133 1.91588 A9 1.91698 -0.00000 0.00014 0.00033 0.00049 1.91746 A10 1.93127 -0.00004 0.00004 0.00136 0.00141 1.93268 A11 1.94183 -0.00006 -0.00003 -0.00158 -0.00160 1.94023 A12 1.83069 0.00002 0.00007 0.00018 0.00025 1.83093 A13 2.15260 0.00005 -0.00014 -0.00054 -0.00070 2.15190 A14 2.06520 -0.00004 0.00017 0.00033 0.00051 2.06571 A15 2.06531 -0.00001 -0.00002 0.00025 0.00024 2.06554 A16 2.14043 -0.00017 0.00013 0.00002 0.00019 2.14063 A17 2.13745 0.00004 -0.00053 -0.00029 -0.00085 2.13660 A18 2.00449 0.00013 0.00045 0.00050 0.00092 2.00540 A19 2.16700 -0.00005 -0.00006 0.00162 0.00161 2.16861 A20 2.07831 0.00006 -0.00007 -0.00225 -0.00235 2.07596 A21 2.03784 -0.00001 0.00013 0.00067 0.00077 2.03861 A22 1.89404 -0.00050 0.00130 -0.00481 -0.00364 1.89040 A23 1.93958 0.00049 0.00149 0.02271 0.02422 1.96380 A24 1.93902 -0.00064 -0.00072 -0.01962 -0.02035 1.91867 A25 1.87325 0.00027 -0.00170 0.00549 0.00369 1.87694 A26 1.90310 0.00035 0.00015 -0.00126 -0.00127 1.90182 A27 1.91325 0.00006 -0.00054 -0.00203 -0.00244 1.91082 A28 1.95873 -0.00127 0.00099 0.00454 0.00552 1.96425 A29 1.92911 0.00047 -0.00051 0.00131 0.00080 1.92991 A30 1.91224 0.00000 0.00012 0.00179 0.00190 1.91414 A31 1.83733 0.00073 -0.00036 -0.00419 -0.00455 1.83278 A32 1.91230 0.00019 0.00028 -0.00253 -0.00226 1.91004 A33 1.91272 -0.00009 -0.00056 -0.00126 -0.00183 1.91090 A34 2.02199 0.00018 -0.00035 0.00016 -0.00016 2.02183 A35 2.31809 -0.00030 0.00058 0.00032 0.00090 2.31899 A36 1.94303 0.00012 -0.00024 -0.00045 -0.00072 1.94232 A37 2.13229 -0.00006 0.00020 -0.00195 -0.00177 2.13052 A38 2.07667 0.00004 0.00002 0.00110 0.00111 2.07778 A39 2.07393 0.00001 -0.00025 0.00065 0.00039 2.07431 A40 2.21230 -0.00033 0.00051 -0.00237 -0.00189 2.21042 A41 1.83345 -0.00005 0.00016 -0.00142 -0.00120 1.83225 A42 2.23743 0.00038 -0.00067 0.00381 0.00309 2.24052 A43 1.97369 0.00050 -0.00009 0.00368 0.00398 1.97766 A44 1.92468 -0.00070 -0.00144 -0.03217 -0.03330 1.89138 A45 1.92072 0.00016 0.00093 0.01803 0.01858 1.93930 A46 1.83763 0.00022 -0.00048 0.01299 0.01165 1.84928 A47 1.89970 -0.00019 0.00049 0.00683 0.00716 1.90686 A48 1.90488 0.00002 0.00057 -0.01013 -0.00927 1.89560 A49 1.97436 -0.00026 -0.00008 0.01413 0.01407 1.98842 A50 1.93460 0.00033 -0.00056 0.00702 0.00645 1.94105 A51 1.91733 -0.00009 0.00069 -0.00669 -0.00596 1.91137 A52 1.81348 0.00011 -0.00014 -0.00329 -0.00357 1.80991 A53 1.89534 -0.00000 0.00011 -0.00640 -0.00630 1.88904 A54 1.92622 -0.00009 -0.00007 -0.00497 -0.00504 1.92118 A55 1.77144 -0.00007 -0.00023 0.00661 0.00543 1.77686 A56 1.91147 0.00002 0.00030 -0.00389 -0.00317 1.90830 A57 1.93142 0.00002 -0.00037 0.00219 0.00195 1.93337 A58 1.96706 0.00011 0.00041 0.00009 0.00072 1.96777 A59 1.93223 -0.00017 -0.00022 0.00223 0.00231 1.93454 A60 1.94334 0.00007 0.00008 -0.00610 -0.00622 1.93712 A61 1.74995 -0.00003 -0.00013 -0.00418 -0.00436 1.74559 A62 2.01475 -0.00003 0.00055 -0.00289 -0.00232 2.01243 A63 1.89870 0.00009 -0.00068 0.00155 0.00086 1.89957 A64 2.04558 -0.00025 0.00033 0.00325 0.00358 2.04916 A65 1.88949 0.00026 -0.00034 -0.00170 -0.00204 1.88745 A66 1.85924 0.00000 0.00015 0.00363 0.00377 1.86301 A67 1.77185 0.00002 -0.00017 0.01079 0.01025 1.78209 A68 1.90808 -0.00016 0.00023 -0.00671 -0.00647 1.90161 A69 1.99283 -0.00000 0.00001 -0.00023 -0.00005 1.99278 A70 1.87984 0.00008 0.00034 -0.00319 -0.00282 1.87702 A71 1.95165 0.00002 -0.00033 -0.00012 -0.00027 1.95139 A72 1.94910 0.00004 -0.00006 -0.00002 -0.00017 1.94893 A73 1.79479 0.00013 -0.00002 -0.00256 -0.00261 1.79218 A74 1.85780 -0.00025 0.00022 0.00189 0.00212 1.85992 A75 1.97243 0.00007 -0.00001 0.00148 0.00148 1.97392 A76 1.93578 -0.00006 -0.00042 0.00061 0.00019 1.93597 A77 1.94576 0.00009 0.00001 -0.00289 -0.00286 1.94290 A78 1.94999 0.00001 0.00019 0.00139 0.00157 1.95156 A79 1.95777 0.00048 -0.00000 0.00480 0.00495 1.96272 A80 1.86507 -0.00024 0.00002 -0.00125 -0.00161 1.86347 A81 1.92827 0.00012 -0.00090 -0.00721 -0.00806 1.92020 A82 1.89388 -0.00013 0.00012 0.00552 0.00567 1.89955 A83 1.89969 -0.00013 -0.00019 -0.00439 -0.00465 1.89504 A84 1.91860 -0.00010 0.00102 0.00292 0.00411 1.92271 A85 2.03088 -0.00037 0.00041 0.00005 0.00045 2.03133 A86 1.85743 -0.00005 -0.00037 0.00073 0.00029 1.85772 A87 1.88613 0.00019 -0.00062 -0.00301 -0.00363 1.88250 A88 1.90587 0.00038 0.00058 0.00954 0.01013 1.91600 A89 1.85985 0.00003 -0.00018 -0.00517 -0.00536 1.85449 A90 1.92309 -0.00018 0.00018 -0.00243 -0.00222 1.92086 A91 2.12282 0.00012 -0.00010 -0.00253 -0.00265 2.12017 A92 2.13627 -0.00010 0.00008 0.00361 0.00368 2.13995 A93 2.02409 -0.00002 0.00003 -0.00107 -0.00105 2.02305 A94 2.01803 -0.00008 0.00009 0.00229 0.00238 2.02041 A95 2.15793 -0.00003 0.00005 -0.00097 -0.00093 2.15700 A96 2.10698 0.00011 -0.00013 -0.00135 -0.00148 2.10550 A97 2.04325 0.00012 -0.00296 -0.00452 -0.00812 2.03513 A98 2.06279 -0.00002 -0.00260 -0.00489 -0.00813 2.05466 A99 2.06102 0.00004 -0.00308 -0.00641 -0.01025 2.05077 A100 2.01924 -0.00005 0.00058 0.01024 0.00999 2.02923 A101 2.12121 -0.00001 0.00063 0.00956 0.00937 2.13058 A102 2.04323 0.00001 0.00057 0.00970 0.00938 2.05261 A103 2.06479 -0.00012 0.00024 -0.00068 -0.00045 2.06434 A104 1.94198 0.00015 -0.00021 0.00152 0.00132 1.94330 A105 1.81595 0.00014 0.00025 0.00190 0.00213 1.81808 A106 1.84671 -0.00011 0.00015 0.00215 0.00218 1.84889 A107 2.23320 -0.00067 0.00205 -0.01524 -0.01343 2.21977 A108 2.19485 0.00080 -0.00209 0.00811 0.00565 2.20050 A109 2.05594 -0.00009 -0.00011 0.00004 -0.00020 2.05573 A110 2.11903 0.00004 0.00036 0.00837 0.00848 2.12751 A111 2.10751 0.00005 0.00098 -0.00862 -0.00789 2.09961 A112 1.89467 -0.00007 0.00005 -0.00311 -0.00306 1.89161 A113 1.89720 -0.00084 0.00093 0.01073 0.01166 1.90885 A114 1.84571 0.00001 0.00015 -0.01403 -0.01388 1.83183 A115 1.89910 0.00006 0.00020 -0.00042 -0.00022 1.89889 A116 1.98640 -0.00015 0.00069 0.00432 0.00501 1.99142 A117 1.91941 -0.00023 0.00011 0.00492 0.00503 1.92444 A118 1.93441 0.00014 0.00010 0.00938 0.00818 1.94260 A119 1.90160 -0.00017 0.00026 -0.00747 -0.00727 1.89432 A120 2.11489 0.00055 -0.00011 -0.00441 -0.00452 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-0.02237 -1.22001 D167 1.90269 -0.00003 0.01968 -0.02866 -0.00896 1.89373 D168 0.90447 0.00014 0.00050 -0.01419 -0.01370 0.89077 D169 -2.27837 -0.00006 0.01993 -0.02023 -0.00030 -2.27867 D170 2.98133 0.00015 0.00092 -0.01489 -0.01399 2.96734 D171 -0.20152 -0.00006 0.02035 -0.02093 -0.00058 -0.20210 D172 -0.23652 -0.00005 0.00061 -0.01807 -0.01744 -0.25396 D173 -2.44186 0.00021 -0.00001 -0.02454 -0.02456 -2.46642 D174 1.80423 0.00005 -0.00024 -0.02248 -0.02272 1.78150 D175 -0.00173 0.00005 -0.00064 -0.00097 -0.00163 -0.00336 D176 -3.11946 0.00003 -0.00078 0.00054 -0.00025 -3.11971 D177 3.13728 0.00004 0.00016 0.00684 0.00701 -3.13889 D178 0.01955 0.00002 0.00003 0.00835 0.00839 0.02794 D179 2.98227 -0.00003 0.00133 0.02198 0.02345 3.00572 D180 0.31904 0.00007 -0.00277 -0.04690 -0.04982 0.26922 D181 -0.18243 -0.00002 0.00146 0.02052 0.02213 -0.16030 D182 -2.84566 0.00008 -0.00263 -0.04836 -0.05114 -2.89681 D183 2.95317 0.00029 0.00456 0.00476 0.00932 2.96248 D184 0.70972 0.00009 0.00396 -0.00488 -0.00091 0.70881 D185 -1.17829 -0.00011 0.00390 -0.00246 0.00143 -1.17685 D186 -0.20233 0.00026 0.00274 0.02740 0.03013 -0.17219 D187 -2.45652 -0.00072 0.00328 0.02089 0.02417 -2.43235 D188 1.94845 0.00098 0.00409 0.02938 0.03348 1.98193 D189 2.52228 0.00036 -0.00863 0.00859 -0.00002 2.52226 D190 0.30943 0.00031 -0.00865 0.00817 -0.00052 0.30891 D191 -1.92572 0.00056 -0.00799 0.01857 0.01059 -1.91513 D192 3.01612 0.00029 0.01593 0.01549 0.03141 3.04753 D193 0.77623 -0.00027 0.01644 0.00790 0.02434 0.80058 D194 -1.44425 0.00119 0.01668 0.01580 0.03248 -1.41177 D195 2.92496 0.00053 -0.02164 0.10547 0.08383 3.00879 D196 -1.21520 0.00071 -0.02303 0.10248 0.07942 -1.13578 D197 1.04237 0.00108 -0.02368 0.10496 0.08132 1.12368 D198 -2.56107 0.00014 0.01524 0.02082 0.03605 -2.52501 D199 -0.36233 0.00054 0.01613 0.02640 0.04252 -0.31981 D200 1.91355 -0.00055 0.01560 0.02176 0.03738 1.95093 Item Value Threshold Converged? Maximum Force 0.002892 0.002500 NO RMS Force 0.000355 0.001667 YES Maximum Displacement 3.456617 0.010000 NO RMS Displacement 0.673742 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H29N7O14P2)] Deg. of freedom 213 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.383849 4.299047 -0.334060 2 6 0 -3.020808 1.622450 0.382767 3 6 0 8.136868 1.606738 -1.172425 4 6 0 7.013900 1.129815 -2.065170 5 6 0 5.842486 0.682731 -1.596985 6 6 0 6.562431 0.920592 0.654656 7 6 0 -3.200526 -2.290274 -0.183439 8 6 0 2.026292 -1.901926 -1.731267 9 6 0 -3.849142 3.480147 -0.236779 10 6 0 -4.154597 4.788113 -0.666386 11 6 0 -4.943857 2.680714 0.109455 12 6 0 -4.501336 -1.824404 0.432508 13 6 0 2.434973 -0.923877 -0.650073 14 6 0 -5.508487 -1.293184 -0.601403 15 6 0 2.226498 0.553918 -1.032940 16 6 0 -6.239476 -0.192960 0.204915 17 6 0 3.091691 1.235257 0.046565 18 6 0 -5.120441 0.343604 1.104175 19 6 0 4.251742 0.202688 0.260279 20 6 0 7.777534 1.387888 0.288672 21 6 0 8.720307 1.676094 1.394561 22 7 0 -3.190768 5.654820 -1.089136 23 7 0 9.953665 2.154188 1.019112 24 7 0 -5.439831 5.180571 -0.700172 25 7 0 -6.236816 3.035662 0.075863 26 7 0 -2.657372 2.799806 -0.067799 27 7 0 -4.395613 1.468810 0.489587 28 7 0 5.560779 0.593054 -0.228967 29 8 0 -6.375444 -2.350486 -1.001938 30 8 0 0.897446 0.959688 -1.140377 31 8 0 -7.202647 -0.799918 1.040182 32 8 0 2.284720 1.336641 1.206243 33 8 0 -0.758690 -2.149179 2.738673 34 8 0 0.797877 -5.330049 -0.491208 35 8 0 8.456185 1.484601 2.582878 36 8 0 -0.693719 -0.742670 0.589230 37 8 0 -0.705681 -3.569791 -1.742130 38 8 0 -4.217602 -0.721848 1.310541 39 8 0 3.837949 -1.008964 -0.377925 40 8 0 -2.334928 -2.767644 0.883376 41 8 0 1.860281 -3.255731 -1.224977 42 8 0 0.166160 -3.209746 0.679304 43 15 0 -0.923257 -2.086556 1.157194 44 15 0 0.426713 -3.807891 -0.821242 45 1 0 -7.405904 4.668972 -0.373071 46 1 0 -2.345684 0.829650 0.673090 47 1 0 9.069292 1.075329 -1.429268 48 1 0 8.351844 2.673555 -1.375769 49 1 0 7.168086 1.143534 -3.139298 50 1 0 5.053990 0.331193 -2.248239 51 1 0 6.346962 0.787910 1.709274 52 1 0 -3.341979 -3.114374 -0.886215 53 1 0 -2.710580 -1.457956 -0.692225 54 1 0 2.804244 -1.978471 -2.493413 55 1 0 1.092135 -1.569349 -2.195095 56 1 0 -4.971084 -2.625308 1.016757 57 1 0 1.861687 -1.126032 0.262354 58 1 0 -4.987502 -0.862310 -1.467030 59 1 0 2.693370 0.736366 -2.011272 60 1 0 -6.680259 0.598182 -0.412561 61 1 0 3.479973 2.212122 -0.266517 62 1 0 -5.535490 0.676855 2.060262 63 1 0 4.363139 0.040412 1.339552 64 1 0 -3.457474 6.626844 -1.164165 65 1 0 -2.233142 5.451723 -0.838353 66 1 0 10.557370 2.467602 1.765134 67 1 0 10.129462 2.513221 0.094095 68 1 0 -6.750960 -2.126723 -1.867866 69 1 0 0.414071 0.701755 -0.333002 70 1 0 -7.528890 -1.564852 0.533082 71 1 0 2.731388 1.908255 1.848402 72 1 0 -1.058637 -2.982863 3.135774 73 1 0 0.111964 -5.925169 -0.833860 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0960868 0.0322096 0.0261876 726 basis functions, 1396 primitive gaussians, 726 cartesian basis functions 173 alpha electrons 173 beta electrons nuclear repulsion energy 6196.7888571273 Hartrees. NAtoms= 73 NActive= 73 NUniq= 73 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 1.94D+04 ExpMxC= 2.91D+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) = -2936.90291244 A.U. after 15 cycles Convg = 0.9027D-08 -V/T = 2.0078 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.007164417 RMS 0.001097681 Step number 53 out of a maximum of 421 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-1.48D-01 RLast= 7.39D-01 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00109 0.00204 0.00327 0.00353 0.00404 Eigenvalues --- 0.00490 0.00567 0.00684 0.00729 0.00905 Eigenvalues --- 0.00952 0.01035 0.01294 0.01365 0.01451 Eigenvalues --- 0.01773 0.01819 0.01873 0.01976 0.02115 Eigenvalues --- 0.02190 0.02232 0.02266 0.02300 0.02325 Eigenvalues --- 0.02339 0.02389 0.02399 0.02613 0.02616 Eigenvalues --- 0.02690 0.02776 0.02812 0.03008 0.03128 Eigenvalues --- 0.03155 0.03216 0.03303 0.03397 0.03750 Eigenvalues --- 0.03802 0.03856 0.04285 0.04392 0.04485 Eigenvalues --- 0.04542 0.04875 0.04981 0.05053 0.05067 Eigenvalues --- 0.05137 0.05345 0.05373 0.05451 0.05541 Eigenvalues --- 0.05611 0.05683 0.05709 0.05824 0.05874 Eigenvalues --- 0.06006 0.06044 0.06271 0.06329 0.06529 Eigenvalues --- 0.06833 0.07111 0.07120 0.07180 0.07631 Eigenvalues --- 0.07995 0.08301 0.08517 0.09157 0.09974 Eigenvalues --- 0.10061 0.10379 0.11133 0.11933 0.12124 Eigenvalues --- 0.13099 0.13591 0.13991 0.14231 0.14631 Eigenvalues --- 0.14833 0.15394 0.15570 0.15816 0.15883 Eigenvalues --- 0.15927 0.15978 0.15995 0.16000 0.16001 Eigenvalues --- 0.16005 0.16009 0.16033 0.16059 0.16098 Eigenvalues --- 0.16144 0.16206 0.16414 0.16810 0.17016 Eigenvalues --- 0.17349 0.17528 0.18019 0.18730 0.19318 Eigenvalues --- 0.19779 0.20545 0.20647 0.21650 0.21863 Eigenvalues --- 0.21966 0.22244 0.22770 0.23202 0.23394 Eigenvalues --- 0.23544 0.23635 0.23910 0.24645 0.24854 Eigenvalues --- 0.24971 0.24999 0.25037 0.25102 0.25210 Eigenvalues --- 0.25533 0.25623 0.26511 0.27074 0.27522 Eigenvalues --- 0.27680 0.28153 0.28473 0.28785 0.29592 Eigenvalues --- 0.30567 0.32002 0.33857 0.33944 0.34054 Eigenvalues --- 0.34173 0.34191 0.34230 0.34252 0.34298 Eigenvalues --- 0.34330 0.34353 0.34481 0.34513 0.34547 Eigenvalues --- 0.34626 0.34888 0.35448 0.37128 0.37592 Eigenvalues --- 0.38232 0.39236 0.39651 0.40076 0.40585 Eigenvalues --- 0.40840 0.41636 0.41720 0.41993 0.43140 Eigenvalues --- 0.43250 0.44105 0.44511 0.48391 0.48405 Eigenvalues --- 0.49218 0.49532 0.50114 0.50862 0.51045 Eigenvalues --- 0.51208 0.51389 0.51438 0.51531 0.52080 Eigenvalues --- 0.52896 0.53188 0.53618 0.55215 0.55578 Eigenvalues --- 0.55677 0.56284 0.56802 0.57385 0.59017 Eigenvalues --- 0.61036 0.61154 0.61175 0.63383 0.65196 Eigenvalues --- 0.70759 0.71659 0.76824 0.78442 0.89148 Eigenvalues --- 0.92998 0.95035 0.95249 0.96307 0.99103 Eigenvalues --- 0.99336 1.00193 1.335361000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.749 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 7 Iteration 1 RMS(Cart)= 0.29892444 RMS(Int)= 0.00598206 Iteration 2 RMS(Cart)= 0.06886037 RMS(Int)= 0.00028778 Iteration 3 RMS(Cart)= 0.00126083 RMS(Int)= 0.00004079 Iteration 4 RMS(Cart)= 0.00000024 RMS(Int)= 0.00004079 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.53695 0.00005 0.00000 0.00004 0.00003 2.53698 R2 2.52531 0.00076 0.00000 0.00117 0.00117 2.52648 R3 2.05534 0.00042 0.00000 0.00072 0.00072 2.05606 R4 2.47926 0.00028 0.00000 0.00002 0.00002 2.47928 R5 2.62196 0.00169 0.00000 0.00148 0.00149 2.62345 R6 2.04284 -0.00010 0.00000 -0.00068 -0.00068 2.04216 R7 2.85687 0.00011 0.00000 0.00012 0.00011 2.85698 R8 2.87327 -0.00001 0.00000 -0.00049 -0.00049 2.87277 R9 2.08537 0.00010 0.00000 0.00009 0.00009 2.08546 R10 2.09211 -0.00004 0.00000 -0.00019 -0.00019 2.09192 R11 2.52919 0.00006 0.00000 -0.00008 -0.00008 2.52911 R12 2.05078 0.00051 0.00000 0.00101 0.00101 2.05179 R13 2.64486 0.00159 0.00000 0.00313 0.00314 2.64800 R14 2.04356 0.00098 0.00000 0.00153 0.00153 2.04509 R15 2.55552 -0.00021 0.00000 -0.00036 -0.00036 2.55516 R16 2.59889 0.00068 0.00000 0.00083 0.00084 2.59973 R17 2.04951 0.00041 0.00000 0.00084 0.00084 2.05034 R18 2.85876 0.00259 0.00000 0.00125 0.00125 2.86001 R19 2.74839 0.00179 0.00000 0.00247 0.00247 2.75086 R20 2.06408 -0.00047 0.00000 -0.00084 -0.00084 2.06324 R21 2.06289 0.00020 0.00000 0.00103 0.00103 2.06392 R22 2.86129 -0.00159 0.00000 -0.00382 -0.00382 2.85747 R23 2.74932 0.00133 0.00000 0.00170 0.00170 2.75102 R24 2.06312 0.00030 0.00000 0.00056 0.00056 2.06369 R25 2.06870 -0.00033 0.00000 -0.00073 -0.00073 2.06797 R26 2.66488 -0.00037 0.00000 -0.00018 -0.00018 2.66470 R27 2.64384 -0.00012 0.00000 -0.00065 -0.00066 2.64318 R28 2.61284 -0.00056 0.00000 -0.00065 -0.00066 2.61218 R29 2.57646 -0.00181 0.00000 -0.00474 -0.00474 2.57172 R30 2.54025 0.00051 0.00000 0.00114 0.00114 2.54139 R31 2.53453 0.00051 0.00000 0.00053 0.00053 2.53506 R32 2.61424 0.00085 0.00000 0.00117 0.00118 2.61542 R33 2.90645 0.00021 0.00000 -0.00297 -0.00297 2.90348 R34 2.71692 0.00082 0.00000 0.00009 0.00011 2.71703 R35 2.07307 -0.00048 0.00000 -0.00072 -0.00072 2.07235 R36 2.91161 0.00014 0.00000 -0.00039 -0.00039 2.91121 R37 2.70544 -0.00046 0.00000 -0.00196 -0.00196 2.70348 R38 2.07185 -0.00002 0.00000 0.00097 0.00097 2.07283 R39 2.92449 -0.00176 0.00000 -0.00575 -0.00578 2.91871 R40 2.69240 -0.00062 0.00000 -0.00178 -0.00178 2.69062 R41 2.07559 -0.00036 0.00000 -0.00083 -0.00083 2.07476 R42 2.91417 -0.00012 0.00000 0.00015 0.00015 2.91432 R43 2.63383 -0.00066 0.00000 0.00090 0.00090 2.63473 R44 2.07732 -0.00081 0.00000 -0.00162 -0.00162 2.07569 R45 2.89616 -0.00016 0.00000 0.00276 0.00275 2.89891 R46 2.66831 0.00269 0.00000 0.00382 0.00382 2.67213 R47 2.07136 -0.00015 0.00000 -0.00045 -0.00045 2.07091 R48 2.96247 -0.00048 0.00000 -0.00132 -0.00132 2.96115 R49 2.67670 0.00188 0.00000 0.00358 0.00358 2.68029 R50 2.07272 -0.00020 0.00000 -0.00033 -0.00033 2.07238 R51 2.78322 0.00032 0.00000 0.00109 0.00109 2.78431 R52 2.66772 0.00243 0.00000 0.00580 0.00582 2.67355 R53 2.06787 -0.00010 0.00000 -0.00043 -0.00043 2.06744 R54 2.74194 -0.00210 0.00000 -0.00513 -0.00513 2.73681 R55 2.70345 -0.00062 0.00000 0.00023 0.00023 2.70369 R56 2.07317 0.00002 0.00000 0.00001 0.00001 2.07318 R57 2.79965 0.00086 0.00000 0.00201 0.00201 2.80166 R58 2.59843 0.00182 0.00000 0.00421 0.00421 2.60264 R59 2.32868 -0.00046 0.00000 -0.00113 -0.00113 2.32755 R60 1.91002 -0.00028 0.00000 -0.00092 -0.00092 1.90910 R61 1.90964 -0.00020 0.00000 -0.00083 -0.00083 1.90881 R62 1.90782 0.00051 0.00000 0.00116 0.00116 1.90897 R63 1.90428 0.00075 0.00000 0.00145 0.00145 1.90573 R64 1.83305 -0.00012 0.00000 -0.00047 -0.00047 1.83258 R65 1.84385 -0.00065 0.00000 -0.00035 -0.00035 1.84350 R66 1.84063 0.00116 0.00000 0.00148 0.00148 1.84211 R67 1.83082 0.00003 0.00000 0.00014 0.00014 1.83095 R68 3.00703 0.00325 0.00000 0.00571 0.00571 3.01273 R69 1.83477 0.00101 0.00000 0.00138 0.00138 1.83615 R70 3.02572 0.00090 0.00000 0.00181 0.00181 3.02753 R71 1.83416 0.00071 0.00000 0.00113 0.00113 1.83529 R72 2.79098 0.00012 0.00000 -0.00047 -0.00047 2.79051 R73 2.79465 0.00090 0.00000 0.00109 0.00109 2.79574 R74 3.00679 0.00449 0.00000 0.00490 0.00490 3.01169 R75 3.00163 0.00097 0.00000 0.00021 0.00021 3.00184 R76 3.09175 -0.00095 0.00000 0.00191 0.00191 3.09366 R77 3.09206 0.00380 0.00000 0.00615 0.00615 3.09821 A1 2.24858 -0.00019 0.00000 0.00002 0.00002 2.24860 A2 2.01271 0.00003 0.00000 -0.00023 -0.00023 2.01248 A3 2.02188 0.00016 0.00000 0.00021 0.00021 2.02210 A4 1.98264 0.00000 0.00000 0.00160 0.00157 1.98421 A5 2.18629 -0.00036 0.00000 -0.00113 -0.00119 2.18510 A6 2.11406 0.00037 0.00000 -0.00012 -0.00018 2.11387 A7 1.92464 -0.00001 0.00000 -0.00035 -0.00037 1.92428 A8 1.91588 0.00005 0.00000 0.00066 0.00067 1.91655 A9 1.91746 0.00004 0.00000 -0.00018 -0.00017 1.91729 A10 1.93268 -0.00004 0.00000 -0.00066 -0.00066 1.93202 A11 1.94023 0.00002 0.00000 0.00089 0.00090 1.94114 A12 1.83093 -0.00006 0.00000 -0.00036 -0.00036 1.83058 A13 2.15190 0.00014 0.00000 0.00077 0.00077 2.15266 A14 2.06571 -0.00010 0.00000 -0.00064 -0.00064 2.06507 A15 2.06554 -0.00004 0.00000 -0.00016 -0.00016 2.06538 A16 2.14063 -0.00032 0.00000 -0.00061 -0.00060 2.14003 A17 2.13660 0.00028 0.00000 0.00097 0.00096 2.13756 A18 2.00540 0.00004 0.00000 -0.00053 -0.00054 2.00486 A19 2.16861 -0.00052 0.00000 -0.00123 -0.00122 2.16739 A20 2.07596 0.00037 0.00000 0.00172 0.00171 2.07767 A21 2.03861 0.00015 0.00000 -0.00050 -0.00051 2.03810 A22 1.89040 0.00199 0.00000 0.00406 0.00388 1.89428 A23 1.96380 -0.00305 0.00000 -0.02049 -0.02051 1.94329 A24 1.91867 0.00210 0.00000 0.01712 0.01705 1.93571 A25 1.87694 -0.00152 0.00000 -0.01065 -0.01075 1.86619 A26 1.90182 0.00045 0.00000 0.00997 0.00978 1.91160 A27 1.91082 0.00006 0.00000 0.00029 0.00041 1.91122 A28 1.96425 0.00082 0.00000 -0.00431 -0.00432 1.95993 A29 1.92991 -0.00110 0.00000 0.00037 0.00037 1.93028 A30 1.91414 -0.00010 0.00000 -0.00296 -0.00297 1.91117 A31 1.83278 -0.00035 0.00000 0.00354 0.00354 1.83632 A32 1.91004 0.00040 0.00000 0.00183 0.00181 1.91185 A33 1.91090 0.00033 0.00000 0.00198 0.00198 1.91287 A34 2.02183 0.00039 0.00000 0.00138 0.00139 2.02322 A35 2.31899 -0.00087 0.00000 -0.00245 -0.00244 2.31655 A36 1.94232 0.00047 0.00000 0.00103 0.00101 1.94333 A37 2.13052 -0.00013 0.00000 0.00031 0.00030 2.13082 A38 2.07778 0.00030 0.00000 -0.00004 -0.00005 2.07773 A39 2.07431 -0.00016 0.00000 -0.00001 -0.00002 2.07430 A40 2.21042 -0.00055 0.00000 -0.00140 -0.00141 2.20901 A41 1.83225 0.00023 0.00000 0.00054 0.00053 1.83278 A42 2.24052 0.00032 0.00000 0.00088 0.00087 2.24139 A43 1.97766 0.00045 0.00000 0.00255 0.00247 1.98013 A44 1.89138 0.00313 0.00000 0.02610 0.02614 1.91752 A45 1.93930 -0.00235 0.00000 -0.01819 -0.01826 1.92104 A46 1.84928 -0.00137 0.00000 -0.00460 -0.00482 1.84446 A47 1.90686 0.00008 0.00000 -0.00858 -0.00868 1.89818 A48 1.89560 0.00015 0.00000 0.00405 0.00416 1.89977 A49 1.98842 -0.00173 0.00000 -0.00921 -0.00921 1.97921 A50 1.94105 0.00000 0.00000 -0.00222 -0.00224 1.93881 A51 1.91137 0.00088 0.00000 0.00371 0.00372 1.91509 A52 1.80991 0.00043 0.00000 0.00118 0.00116 1.81106 A53 1.88904 0.00076 0.00000 0.00353 0.00353 1.89257 A54 1.92118 -0.00035 0.00000 0.00322 0.00321 1.92439 A55 1.77686 0.00158 0.00000 -0.00150 -0.00164 1.77522 A56 1.90830 -0.00051 0.00000 -0.00009 -0.00005 1.90825 A57 1.93337 -0.00003 0.00000 0.00269 0.00273 1.93610 A58 1.96777 -0.00199 0.00000 -0.00529 -0.00525 1.96252 A59 1.93454 0.00056 0.00000 0.00161 0.00166 1.93620 A60 1.93712 0.00044 0.00000 0.00234 0.00231 1.93943 A61 1.74559 -0.00040 0.00000 0.00165 0.00165 1.74724 A62 2.01243 0.00130 0.00000 0.00237 0.00238 2.01481 A63 1.89957 -0.00035 0.00000 -0.00051 -0.00051 1.89905 A64 2.04916 -0.00062 0.00000 -0.00235 -0.00236 2.04680 A65 1.88745 0.00053 0.00000 0.00301 0.00301 1.89047 A66 1.86301 -0.00045 0.00000 -0.00367 -0.00367 1.85934 A67 1.78209 -0.00027 0.00000 -0.00673 -0.00683 1.77526 A68 1.90161 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1.85752 A87 1.88250 0.00028 0.00000 0.00287 0.00287 1.88537 A88 1.91600 -0.00106 0.00000 -0.00790 -0.00790 1.90810 A89 1.85449 0.00071 0.00000 0.00449 0.00449 1.85897 A90 1.92086 0.00007 0.00000 0.00195 0.00196 1.92282 A91 2.12017 0.00065 0.00000 0.00206 0.00205 2.12222 A92 2.13995 -0.00078 0.00000 -0.00236 -0.00236 2.13759 A93 2.02305 0.00013 0.00000 0.00033 0.00033 2.02338 A94 2.02041 -0.00065 0.00000 -0.00181 -0.00182 2.01859 A95 2.15700 0.00004 0.00000 0.00039 0.00038 2.15738 A96 2.10550 0.00062 0.00000 0.00154 0.00154 2.10704 A97 2.03513 0.00013 0.00000 0.00652 0.00630 2.04143 A98 2.05466 -0.00018 0.00000 0.00523 0.00502 2.05968 A99 2.05077 0.00031 0.00000 0.00785 0.00760 2.05838 A100 2.02923 -0.00018 0.00000 -0.00448 -0.00465 2.02457 A101 2.13058 0.00010 0.00000 -0.00374 -0.00391 2.12667 A102 2.05261 -0.00002 0.00000 -0.00392 -0.00411 2.04850 A103 2.06434 -0.00031 0.00000 -0.00074 -0.00074 2.06361 A104 1.94330 0.00035 0.00000 0.00078 0.00078 1.94408 A105 1.81808 0.00008 0.00000 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1.98973 A124 1.81929 0.00029 0.00000 -0.00074 -0.00075 1.81854 A125 1.76646 -0.00169 0.00000 -0.00896 -0.00896 1.75750 A126 2.05015 0.00042 0.00000 -0.00195 -0.00195 2.04820 A127 1.99200 0.00143 0.00000 0.00473 0.00474 1.99674 A128 1.82001 -0.00189 0.00000 -0.00000 -0.00001 1.82000 A129 2.04757 -0.00060 0.00000 -0.00364 -0.00364 2.04393 A130 1.74533 -0.00245 0.00000 -0.00085 -0.00085 1.74448 A131 1.76747 -0.00147 0.00000 -0.00149 -0.00150 1.76598 A132 2.06785 0.00092 0.00000 0.00143 0.00143 2.06927 A133 1.97172 -0.00133 0.00000 -0.00060 -0.00061 1.97111 A134 1.82321 0.00509 0.00000 0.00551 0.00550 1.82871 D1 -0.00104 0.00012 0.00000 0.00464 0.00464 0.00360 D2 3.13468 0.00036 0.00000 0.00564 0.00563 3.14032 D3 0.01076 -0.00001 0.00000 -0.00346 -0.00346 0.00729 D4 -3.12494 -0.00026 0.00000 -0.00446 -0.00446 -3.12940 D5 0.02842 -0.00061 0.00000 -0.00979 -0.00978 0.01864 D6 -3.09172 -0.00113 0.00000 -0.02881 -0.02880 -3.12052 D7 -0.03542 0.00029 0.00000 0.00398 0.00397 -0.03145 D8 -3.00518 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0.00589 0.01354 D27 -0.05597 0.00001 0.00000 0.00465 0.00464 -0.05133 D28 3.05844 -0.00022 0.00000 -0.01848 -0.01840 3.04004 D29 3.05057 -0.00015 0.00000 -0.00072 -0.00074 3.04983 D30 -0.11820 -0.00038 0.00000 -0.02385 -0.02378 -0.14198 D31 0.01072 0.00011 0.00000 0.00178 0.00179 0.01251 D32 -3.13686 0.00017 0.00000 0.00654 0.00655 -3.13031 D33 -3.13252 -0.00012 0.00000 -0.00402 -0.00399 -3.13651 D34 0.00309 -0.00006 0.00000 0.00074 0.00076 0.00386 D35 0.06140 -0.00013 0.00000 -0.00786 -0.00787 0.05353 D36 -3.05347 0.00016 0.00000 0.01508 0.01517 -3.03830 D37 -3.07859 0.00010 0.00000 -0.00218 -0.00220 -3.08079 D38 0.08973 0.00038 0.00000 0.02077 0.02084 0.11057 D39 -3.14113 0.00280 0.00000 0.05668 0.05670 -3.08443 D40 1.09497 0.00217 0.00000 0.04375 0.04370 1.13868 D41 -0.98639 0.00142 0.00000 0.03323 0.03332 -0.95307 D42 -1.06870 0.00037 0.00000 0.03374 0.03379 -1.03491 D43 -3.11578 -0.00026 0.00000 0.02081 0.02079 -3.09499 D44 1.08604 -0.00101 0.00000 0.01029 0.01041 1.09646 D45 1.06585 -0.00015 0.00000 0.03227 0.03220 1.09805 D46 -0.98123 -0.00078 0.00000 0.01934 0.01920 -0.96203 D47 -3.06259 -0.00153 0.00000 0.00882 0.00882 -3.05378 D48 -2.08357 -0.00421 0.00000 -0.14417 -0.14418 -2.22776 D49 2.07296 -0.00080 0.00000 -0.11565 -0.11568 1.95728 D50 0.00325 -0.00026 0.00000 -0.11545 -0.11540 -0.11214 D51 -2.84781 -0.00115 0.00000 0.00192 0.00193 -2.84587 D52 1.39762 -0.00056 0.00000 0.00801 0.00800 1.40562 D53 -0.72966 -0.00071 0.00000 0.00290 0.00290 -0.72676 D54 1.39181 -0.00050 0.00000 -0.00002 -0.00001 1.39180 D55 -0.64595 0.00009 0.00000 0.00607 0.00605 -0.63990 D56 -2.77323 -0.00006 0.00000 0.00096 0.00096 -2.77227 D57 -0.71719 -0.00015 0.00000 -0.00080 -0.00078 -0.71797 D58 -2.75495 0.00044 0.00000 0.00529 0.00528 -2.74967 D59 1.40095 0.00029 0.00000 0.00018 0.00018 1.40114 D60 1.68375 0.00196 0.00000 0.01895 0.01895 1.70271 D61 -2.49894 0.00085 0.00000 0.01927 0.01926 -2.47968 D62 -0.44918 0.00125 0.00000 0.02437 0.02437 -0.42480 D63 -3.09097 -0.00023 0.00000 -0.00785 -0.00785 -3.09881 D64 0.01381 0.00010 0.00000 0.00075 0.00075 0.01457 D65 0.06269 0.00002 0.00000 -0.00403 -0.00403 0.05866 D66 -3.11572 0.00035 0.00000 0.00457 0.00457 -3.11115 D67 -0.00350 0.00001 0.00000 0.00027 0.00026 -0.00324 D68 3.14116 -0.00036 0.00000 -0.00692 -0.00692 3.13424 D69 3.12860 -0.00020 0.00000 -0.00276 -0.00277 3.12583 D70 -0.00992 -0.00057 0.00000 -0.00995 -0.00996 -0.01988 D71 3.11916 0.00048 0.00000 0.00846 0.00845 3.12761 D72 -0.01078 0.00072 0.00000 0.01214 0.01214 0.00135 D73 -2.89082 0.00002 0.00000 -0.01004 -0.01009 -2.90091 D74 -0.31041 0.00058 0.00000 0.02742 0.02747 -0.28293 D75 0.28752 -0.00031 0.00000 -0.01862 -0.01868 0.26884 D76 2.86793 0.00024 0.00000 0.01884 0.01889 2.88682 D77 -0.01201 -0.00015 0.00000 -0.00287 -0.00287 -0.01488 D78 3.09397 0.00016 0.00000 0.00545 0.00545 3.09943 D79 -0.00796 -0.00005 0.00000 0.00088 0.00088 -0.00708 D80 3.12984 0.00041 0.00000 0.00973 0.00973 3.13958 D81 0.02552 0.00017 0.00000 0.00367 0.00368 0.02920 D82 2.99775 0.00061 0.00000 0.01636 0.01634 3.01409 D83 -3.11293 -0.00021 0.00000 -0.00368 -0.00368 -3.11661 D84 -0.14070 0.00023 0.00000 0.00900 0.00898 -0.13172 D85 -2.57045 -0.00378 0.00000 -0.06296 -0.06295 -2.63340 D86 1.62760 -0.00209 0.00000 -0.05607 -0.05605 1.57155 D87 -0.51259 -0.00229 0.00000 -0.06073 -0.06073 -0.57331 D88 -0.49890 -0.00057 0.00000 -0.03253 -0.03256 -0.53146 D89 -2.58404 0.00111 0.00000 -0.02564 -0.02566 -2.60970 D90 1.55896 0.00091 0.00000 -0.03030 -0.03034 1.52862 D91 1.54029 -0.00109 0.00000 -0.03452 -0.03452 1.50577 D92 -0.54485 0.00059 0.00000 -0.02764 -0.02762 -0.57247 D93 -2.68503 0.00040 0.00000 -0.03229 -0.03230 -2.71733 D94 2.32954 0.00137 0.00000 0.04173 0.04165 2.37120 D95 0.20177 -0.00008 0.00000 0.02714 0.02704 0.22882 D96 -1.84498 0.00047 0.00000 0.03755 0.03763 -1.80734 D97 -2.86598 0.00043 0.00000 0.01319 0.01319 -2.85279 D98 1.20222 0.00075 0.00000 0.01356 0.01356 1.21578 D99 -0.88982 0.00072 0.00000 0.01710 0.01709 -0.87272 D100 -0.75343 -0.00023 0.00000 0.00618 0.00618 -0.74724 D101 -2.96841 0.00008 0.00000 0.00656 0.00655 -2.96186 D102 1.22273 0.00006 0.00000 0.01009 0.01009 1.23282 D103 1.28671 -0.00009 0.00000 0.01200 0.01200 1.29871 D104 -0.92828 0.00023 0.00000 0.01237 0.01237 -0.91591 D105 -3.02032 0.00020 0.00000 0.01590 0.01591 -3.00441 D106 2.78631 -0.00125 0.00000 -0.01268 -0.01269 2.77362 D107 0.64218 0.00056 0.00000 -0.00116 -0.00116 0.64103 D108 -1.37531 -0.00038 0.00000 -0.00728 -0.00729 -1.38260 D109 0.59132 0.00098 0.00000 0.02423 0.02421 0.61554 D110 -1.39062 0.00085 0.00000 0.02439 0.02439 -1.36623 D111 2.70050 0.00077 0.00000 0.01985 0.01983 2.72033 D112 2.63387 0.00040 0.00000 0.02089 0.02088 2.65475 D113 0.65193 0.00027 0.00000 0.02104 0.02105 0.67298 D114 -1.54013 0.00020 0.00000 0.01650 0.01649 -1.52364 D115 -1.46569 -0.00009 0.00000 0.02122 0.02123 -1.44447 D116 2.83555 -0.00022 0.00000 0.02138 0.02140 2.85695 D117 0.64348 -0.00029 0.00000 0.01684 0.01684 0.66033 D118 -2.75354 0.00006 0.00000 0.00001 -0.00005 -2.75359 D119 1.56661 -0.00045 0.00000 0.00481 0.00487 1.57148 D120 -0.61560 -0.00002 0.00000 0.00488 0.00488 -0.61072 D121 0.57939 -0.00048 0.00000 -0.00803 -0.00803 0.57136 D122 -1.45688 -0.00054 0.00000 -0.00827 -0.00826 -1.46514 D123 2.67510 -0.00032 0.00000 -0.00468 -0.00468 2.67042 D124 2.76950 0.00050 0.00000 -0.00514 -0.00514 2.76437 D125 0.73323 0.00044 0.00000 -0.00537 -0.00537 0.72786 D126 -1.41797 0.00066 0.00000 -0.00178 -0.00178 -1.41976 D127 -1.40609 -0.00010 0.00000 -0.00920 -0.00920 -1.41529 D128 2.84083 -0.00016 0.00000 -0.00944 -0.00944 2.83139 D129 0.68962 0.00006 0.00000 -0.00585 -0.00585 0.68377 D130 0.89441 0.00040 0.00000 -0.00148 -0.00148 0.89293 D131 -1.15645 0.00037 0.00000 -0.00384 -0.00384 -1.16029 D132 3.00641 0.00046 0.00000 -0.00331 -0.00331 3.00310 D133 1.58536 0.00085 0.00000 -0.00656 -0.00654 1.57882 D134 -0.49684 -0.00027 0.00000 -0.00820 -0.00815 -0.50499 D135 -2.58311 0.00079 0.00000 0.00031 0.00035 -2.58277 D136 -2.69774 0.00055 0.00000 -0.00523 -0.00523 -2.70297 D137 1.50324 -0.00057 0.00000 -0.00686 -0.00684 1.49640 D138 -0.58303 0.00049 0.00000 0.00165 0.00165 -0.58138 D139 -0.55230 0.00072 0.00000 -0.00264 -0.00263 -0.55493 D140 -2.63450 -0.00040 0.00000 -0.00427 -0.00424 -2.63874 D141 1.56242 0.00066 0.00000 0.00424 0.00425 1.56667 D142 -0.59795 -0.00011 0.00000 -0.00785 -0.00790 -0.60585 D143 -2.51688 0.00017 0.00000 -0.00237 -0.00232 -2.51921 D144 1.61935 0.00012 0.00000 -0.00411 -0.00411 1.61524 D145 1.91074 -0.00070 0.00000 -0.00346 -0.00346 1.90728 D146 -0.23077 0.00059 0.00000 0.00755 0.00755 -0.22322 D147 -2.29171 0.00004 0.00000 0.00392 0.00391 -2.28780 D148 -2.39131 -0.00077 0.00000 -0.00437 -0.00437 -2.39568 D149 1.75037 0.00052 0.00000 0.00664 0.00664 1.75700 D150 -0.31058 -0.00003 0.00000 0.00300 0.00300 -0.30757 D151 -0.20631 -0.00066 0.00000 -0.00469 -0.00470 -0.21101 D152 -2.34782 0.00063 0.00000 0.00631 0.00632 -2.34150 D153 1.87442 0.00007 0.00000 0.00268 0.00268 1.87710 D154 -2.95404 -0.00000 0.00000 -0.00967 -0.00967 -2.96371 D155 1.39117 0.00008 0.00000 -0.01089 -0.01089 1.38028 D156 -0.78895 -0.00020 0.00000 -0.01270 -0.01270 -0.80165 D157 -2.29213 0.00021 0.00000 0.01088 0.01092 -2.28121 D158 1.05433 -0.00006 0.00000 -0.00395 -0.00393 1.05040 D159 -0.23109 0.00001 0.00000 0.01025 0.01023 -0.22086 D160 3.11537 -0.00026 0.00000 -0.00458 -0.00462 3.11074 D161 1.86201 -0.00005 0.00000 0.00223 0.00225 1.86426 D162 -1.07472 -0.00032 0.00000 -0.01260 -0.01260 -1.08732 D163 0.19160 0.00008 0.00000 -0.01192 -0.01191 0.17969 D164 -1.93108 0.00104 0.00000 -0.00914 -0.00912 -1.94021 D165 2.27625 0.00022 0.00000 -0.00961 -0.00959 2.26666 D166 -1.22001 0.00060 0.00000 0.03296 0.03295 -1.18706 D167 1.89373 0.00034 0.00000 0.00917 0.00917 1.90290 D168 0.89077 0.00017 0.00000 0.02582 0.02582 0.91660 D169 -2.27867 -0.00009 0.00000 0.00203 0.00204 -2.27663 D170 2.96734 0.00009 0.00000 0.02650 0.02649 2.99383 D171 -0.20210 -0.00017 0.00000 0.00271 0.00270 -0.19940 D172 -0.25396 -0.00068 0.00000 -0.00406 -0.00407 -0.25803 D173 -2.46642 0.00032 0.00000 0.00216 0.00215 -2.46427 D174 1.78150 0.00004 0.00000 0.00022 0.00022 1.78172 D175 -0.00336 0.00021 0.00000 0.00405 0.00404 0.00068 D176 -3.11971 -0.00018 0.00000 -0.00121 -0.00122 -3.12094 D177 -3.13889 0.00014 0.00000 -0.00078 -0.00078 -3.13967 D178 0.02794 -0.00025 0.00000 -0.00605 -0.00604 0.02190 D179 3.00572 -0.00026 0.00000 -0.01296 -0.01293 2.99280 D180 0.26922 0.00001 0.00000 0.02107 0.02103 0.29025 D181 -0.16030 0.00011 0.00000 -0.00788 -0.00785 -0.16815 D182 -2.89681 0.00038 0.00000 0.02615 0.02611 -2.87069 D183 2.96248 0.00017 0.00000 -0.00809 -0.00808 2.95440 D184 0.70881 -0.00123 0.00000 -0.00863 -0.00862 0.70019 D185 -1.17685 0.00127 0.00000 -0.00544 -0.00545 -1.18230 D186 -0.17219 0.00085 0.00000 -0.00874 -0.00874 -0.18093 D187 -2.43235 0.00204 0.00000 -0.00753 -0.00753 -2.43988 D188 1.98193 -0.00229 0.00000 -0.01272 -0.01272 1.96922 D189 2.52226 0.00022 0.00000 -0.01259 -0.01259 2.50967 D190 0.30891 -0.00154 0.00000 -0.01764 -0.01764 0.29128 D191 -1.91513 -0.00215 0.00000 -0.02256 -0.02256 -1.93768 D192 3.04753 -0.00102 0.00000 -0.01620 -0.01620 3.03133 D193 0.80058 0.00122 0.00000 -0.01165 -0.01165 0.78893 D194 -1.41177 -0.00208 0.00000 -0.01668 -0.01669 -1.42846 D195 3.00879 -0.00086 0.00000 -0.04976 -0.04975 2.95904 D196 -1.13578 -0.00011 0.00000 -0.04676 -0.04676 -1.18254 D197 1.12368 -0.00007 0.00000 -0.04599 -0.04599 1.07769 D198 -2.52501 0.00208 0.00000 0.01021 0.01021 -2.51481 D199 -0.31981 -0.00039 0.00000 0.00443 0.00443 -0.31538 D200 1.95093 0.00380 0.00000 0.01012 0.01012 1.96105 Item Value Threshold Converged? Maximum Force 0.007164 0.002500 NO RMS Force 0.001098 0.001667 YES Maximum Displacement 1.799891 0.010000 NO RMS Displacement 0.362567 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H29N7O14P2)] Deg. of freedom 213 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.307936 3.764757 -0.363508 2 6 0 -3.546061 1.742607 0.502429 3 6 0 8.360803 1.707841 -1.296350 4 6 0 7.222601 1.188883 -2.145385 5 6 0 6.064675 0.752111 -1.635861 6 6 0 6.824683 1.097464 0.590671 7 6 0 -2.943935 -2.181036 -0.224307 8 6 0 2.299129 -1.857280 -1.612731 9 6 0 -4.675588 3.436452 -0.106870 10 6 0 -5.196948 4.681195 -0.515737 11 6 0 -5.615634 2.429058 0.133671 12 6 0 -4.342758 -1.929172 0.295689 13 6 0 2.696365 -0.828124 -0.578560 14 6 0 -5.336515 -1.512565 -0.799564 15 6 0 2.476765 0.623769 -1.044471 16 6 0 -6.329801 -0.636506 -0.004936 17 6 0 3.345228 1.373135 -0.013656 18 6 0 -5.401849 0.045569 1.008449 19 6 0 4.507789 0.359437 0.262514 20 6 0 8.028409 1.555777 0.179256 21 6 0 8.992790 1.898450 1.251900 22 7 0 -4.393279 5.733403 -0.830396 23 7 0 10.216112 2.366897 0.826606 24 7 0 -6.529178 4.825455 -0.629584 25 7 0 -6.947874 2.534754 0.017155 26 7 0 -3.388688 2.990572 0.129452 27 7 0 -4.869719 1.324012 0.505149 28 7 0 5.810600 0.718535 -0.258237 29 8 0 -5.952313 -2.675022 -1.344298 30 8 0 1.145211 1.018941 -1.165748 31 8 0 -7.211436 -1.473518 0.717288 32 8 0 2.539535 1.546767 1.140647 33 8 0 -0.648336 -1.997262 2.819611 34 8 0 1.068978 -5.232749 -0.240837 35 8 0 8.753326 1.763729 2.452550 36 8 0 -0.471892 -0.608959 0.656494 37 8 0 -0.418269 -3.535643 -1.591207 38 8 0 -4.325548 -0.843485 1.238151 39 8 0 4.099093 -0.889113 -0.304120 40 8 0 -2.115503 -2.641564 0.880527 41 8 0 2.136912 -3.184554 -1.037130 42 8 0 0.398281 -3.072548 0.834902 43 15 0 -0.723755 -1.947093 1.227917 44 15 0 0.697634 -3.725920 -0.638685 45 1 0 -8.377375 3.934736 -0.469325 46 1 0 -2.747998 1.073014 0.789791 47 1 0 9.289755 1.166318 -1.544715 48 1 0 8.570089 2.764112 -1.553122 49 1 0 7.355879 1.158226 -3.222500 50 1 0 5.268018 0.361129 -2.255263 51 1 0 6.629995 1.009812 1.654452 52 1 0 -2.936419 -2.970956 -0.977991 53 1 0 -2.515230 -1.269724 -0.646885 54 1 0 3.081345 -1.965685 -2.367033 55 1 0 1.365353 -1.550282 -2.093729 56 1 0 -4.725441 -2.826769 0.796185 57 1 0 2.121913 -0.987627 0.342166 58 1 0 -4.835552 -0.926934 -1.581544 59 1 0 2.931856 0.750115 -2.036153 60 1 0 -6.872521 0.093837 -0.615675 61 1 0 3.728066 2.329746 -0.389145 62 1 0 -5.932186 0.229977 1.947420 63 1 0 4.622369 0.262198 1.349251 64 1 0 -4.833234 6.639812 -0.904344 65 1 0 -3.428283 5.698543 -0.533976 66 1 0 10.826911 2.727012 1.546130 67 1 0 10.360328 2.700949 -0.113939 68 1 0 -6.286738 -2.459833 -2.228768 69 1 0 0.677287 0.801435 -0.337849 70 1 0 -7.353636 -2.255550 0.152981 71 1 0 2.990251 2.151494 1.748861 72 1 0 -0.972670 -2.829241 3.202656 73 1 0 0.386292 -5.841172 -0.567916 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0989226 0.0292247 0.0242672 726 basis functions, 1396 primitive gaussians, 726 cartesian basis functions 173 alpha electrons 173 beta electrons nuclear repulsion energy 6108.5375608555 Hartrees. NAtoms= 73 NActive= 73 NUniq= 73 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 1.94D+04 ExpMxC= 2.91D+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) = -2936.90397482 A.U. after 13 cycles Convg = 0.6654D-08 -V/T = 2.0078 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003003106 RMS 0.000391139 Step number 54 out of a maximum of 421 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 6.40D-01 RLast= 3.32D-01 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00120 0.00167 0.00279 0.00351 0.00370 Eigenvalues --- 0.00501 0.00536 0.00628 0.00728 0.00955 Eigenvalues --- 0.00971 0.01044 0.01289 0.01373 0.01453 Eigenvalues --- 0.01771 0.01820 0.01874 0.01975 0.02112 Eigenvalues --- 0.02184 0.02221 0.02247 0.02287 0.02330 Eigenvalues --- 0.02336 0.02377 0.02399 0.02600 0.02613 Eigenvalues --- 0.02690 0.02738 0.02804 0.03007 0.03122 Eigenvalues --- 0.03141 0.03210 0.03262 0.03440 0.03701 Eigenvalues --- 0.03816 0.03885 0.04320 0.04433 0.04489 Eigenvalues --- 0.04519 0.04868 0.04987 0.05044 0.05066 Eigenvalues --- 0.05154 0.05248 0.05352 0.05425 0.05566 Eigenvalues --- 0.05627 0.05698 0.05729 0.05816 0.05883 Eigenvalues --- 0.05972 0.06000 0.06293 0.06333 0.06639 Eigenvalues --- 0.07070 0.07097 0.07123 0.07368 0.07682 Eigenvalues --- 0.07939 0.08313 0.08519 0.09116 0.09971 Eigenvalues --- 0.10084 0.10337 0.11132 0.11945 0.12074 Eigenvalues --- 0.13092 0.13608 0.13961 0.14132 0.14613 Eigenvalues --- 0.14944 0.15132 0.15555 0.15753 0.15873 Eigenvalues --- 0.15929 0.15978 0.15989 0.15997 0.16001 Eigenvalues --- 0.16001 0.16005 0.16018 0.16041 0.16074 Eigenvalues --- 0.16144 0.16211 0.16327 0.16645 0.16957 Eigenvalues --- 0.17462 0.17533 0.18028 0.18952 0.19114 Eigenvalues --- 0.19974 0.20403 0.20629 0.21655 0.21961 Eigenvalues --- 0.22005 0.22356 0.22893 0.23203 0.23416 Eigenvalues --- 0.23537 0.23651 0.23893 0.24586 0.24882 Eigenvalues --- 0.24931 0.24990 0.25015 0.25112 0.25138 Eigenvalues --- 0.25529 0.25635 0.25820 0.26625 0.27493 Eigenvalues --- 0.27714 0.28146 0.28307 0.28870 0.29622 Eigenvalues --- 0.30932 0.32085 0.33880 0.34035 0.34106 Eigenvalues --- 0.34166 0.34188 0.34223 0.34243 0.34291 Eigenvalues --- 0.34335 0.34357 0.34496 0.34520 0.34552 Eigenvalues --- 0.34636 0.34910 0.35921 0.37117 0.37685 Eigenvalues --- 0.38305 0.39361 0.39520 0.40016 0.40523 Eigenvalues --- 0.40820 0.41634 0.41693 0.42138 0.43084 Eigenvalues --- 0.43255 0.44107 0.44505 0.48388 0.48402 Eigenvalues --- 0.49213 0.49546 0.50127 0.50686 0.50921 Eigenvalues --- 0.51157 0.51239 0.51438 0.51478 0.52145 Eigenvalues --- 0.52892 0.53171 0.53542 0.55187 0.55564 Eigenvalues --- 0.55640 0.55989 0.56847 0.57441 0.58908 Eigenvalues --- 0.61019 0.61153 0.61165 0.63301 0.65080 Eigenvalues --- 0.69377 0.71637 0.76823 0.78422 0.87466 Eigenvalues --- 0.92770 0.95213 0.95330 0.96363 0.99169 Eigenvalues --- 0.99213 1.00165 1.355081000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.90355 0.09645 Cosine: 0.998 > 0.970 Length: 1.002 GDIIS step was calculated using 2 of the last 54 vectors. Maximum step size ( 0.500) exceeded in Quadratic search. -- Step size scaled by 0.588 Iteration 1 RMS(Cart)= 0.19113421 RMS(Int)= 0.00625672 Iteration 2 RMS(Cart)= 0.02380604 RMS(Int)= 0.00008177 Iteration 3 RMS(Cart)= 0.00023231 RMS(Int)= 0.00004175 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00004175 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.53698 0.00003 -0.00000 0.00029 0.00029 2.53727 R2 2.52648 0.00013 -0.00007 0.00078 0.00071 2.52719 R3 2.05606 0.00011 -0.00004 0.00051 0.00047 2.05653 R4 2.47928 -0.00032 -0.00000 0.00077 0.00078 2.48006 R5 2.62345 0.00093 -0.00008 0.00318 0.00311 2.62656 R6 2.04216 0.00022 0.00004 0.00059 0.00063 2.04279 R7 2.85698 -0.00003 -0.00001 -0.00005 -0.00006 2.85691 R8 2.87277 0.00001 0.00003 -0.00025 -0.00022 2.87255 R9 2.08546 0.00002 -0.00001 0.00023 0.00022 2.08568 R10 2.09192 0.00002 0.00001 -0.00019 -0.00017 2.09174 R11 2.52911 -0.00007 0.00000 -0.00030 -0.00030 2.52881 R12 2.05179 0.00018 -0.00006 0.00059 0.00053 2.05232 R13 2.64800 0.00077 -0.00018 0.00282 0.00264 2.65064 R14 2.04509 0.00028 -0.00009 0.00154 0.00146 2.04654 R15 2.55516 -0.00014 0.00002 -0.00088 -0.00086 2.55431 R16 2.59973 0.00028 -0.00005 0.00169 0.00165 2.60138 R17 2.05034 0.00014 -0.00005 0.00021 0.00016 2.05051 R18 2.86001 -0.00104 -0.00007 0.00537 0.00530 2.86531 R19 2.75086 -0.00127 -0.00014 0.00003 -0.00011 2.75075 R20 2.06324 0.00001 0.00005 -0.00151 -0.00146 2.06178 R21 2.06392 0.00003 -0.00006 -0.00064 -0.00070 2.06321 R22 2.85747 -0.00016 0.00022 -0.00309 -0.00288 2.85459 R23 2.75102 0.00020 -0.00010 0.00064 0.00055 2.75157 R24 2.06369 0.00005 -0.00003 0.00032 0.00028 2.06397 R25 2.06797 -0.00005 0.00004 -0.00038 -0.00034 2.06763 R26 2.66470 -0.00001 0.00001 -0.00074 -0.00072 2.66397 R27 2.64318 -0.00000 0.00004 -0.00086 -0.00083 2.64235 R28 2.61218 -0.00006 0.00004 -0.00098 -0.00095 2.61123 R29 2.57172 -0.00081 0.00027 -0.00159 -0.00133 2.57039 R30 2.54139 0.00015 -0.00006 0.00073 0.00067 2.54206 R31 2.53506 -0.00005 -0.00003 0.00068 0.00065 2.53571 R32 2.61542 0.00015 -0.00007 -0.00002 -0.00008 2.61534 R33 2.90348 -0.00033 0.00017 -0.00150 -0.00132 2.90216 R34 2.71703 -0.00095 -0.00001 -0.00088 -0.00087 2.71617 R35 2.07235 0.00007 0.00004 -0.00063 -0.00059 2.07177 R36 2.91121 -0.00017 0.00002 -0.00032 -0.00024 2.91098 R37 2.70348 -0.00013 0.00011 -0.00307 -0.00292 2.70056 R38 2.07283 -0.00001 -0.00006 0.00072 0.00066 2.07349 R39 2.91871 -0.00043 0.00033 -0.00178 -0.00146 2.91725 R40 2.69062 0.00018 0.00010 0.00065 0.00075 2.69137 R41 2.07476 -0.00004 0.00005 -0.00081 -0.00076 2.07400 R42 2.91432 -0.00009 -0.00001 0.00152 0.00154 2.91586 R43 2.63473 0.00067 -0.00005 -0.00075 -0.00080 2.63393 R44 2.07569 -0.00032 0.00009 -0.00154 -0.00145 2.07425 R45 2.89891 0.00032 -0.00016 0.00180 0.00163 2.90053 R46 2.67213 -0.00002 -0.00022 0.00282 0.00261 2.67473 R47 2.07091 -0.00011 0.00003 -0.00045 -0.00042 2.07049 R48 2.96115 -0.00033 0.00007 0.00197 0.00198 2.96312 R49 2.68029 0.00081 -0.00020 0.00303 0.00283 2.68311 R50 2.07238 -0.00010 0.00002 -0.00026 -0.00025 2.07214 R51 2.78431 -0.00049 -0.00006 -0.00248 -0.00254 2.78177 R52 2.67355 -0.00019 -0.00033 0.00338 0.00305 2.67660 R53 2.06744 -0.00006 0.00002 -0.00004 -0.00002 2.06742 R54 2.73681 -0.00057 0.00029 -0.00997 -0.00967 2.72714 R55 2.70369 0.00020 -0.00001 0.00353 0.00346 2.70714 R56 2.07318 0.00002 -0.00000 -0.00023 -0.00023 2.07295 R57 2.80166 0.00039 -0.00011 0.00175 0.00163 2.80329 R58 2.60264 0.00058 -0.00024 0.00139 0.00115 2.60379 R59 2.32755 -0.00025 0.00006 -0.00070 -0.00063 2.32692 R60 1.90910 -0.00011 0.00005 -0.00046 -0.00040 1.90869 R61 1.90881 -0.00008 0.00005 -0.00030 -0.00025 1.90856 R62 1.90897 0.00016 -0.00007 0.00043 0.00037 1.90934 R63 1.90573 0.00018 -0.00008 0.00055 0.00046 1.90620 R64 1.83258 0.00001 0.00003 -0.00039 -0.00036 1.83221 R65 1.84350 0.00041 0.00002 -0.00076 -0.00074 1.84276 R66 1.84211 0.00007 -0.00008 0.00124 0.00116 1.84327 R67 1.83095 -0.00002 -0.00001 -0.00003 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-0.00153 0.00835 0.00682 0.23563 D96 -1.80734 -0.00031 -0.00213 0.01613 0.01399 -1.79335 D97 -2.85279 0.00001 -0.00075 -0.00199 -0.00273 -2.85552 D98 1.21578 0.00031 -0.00077 -0.00257 -0.00334 1.21244 D99 -0.87272 0.00018 -0.00097 0.00317 0.00218 -0.87054 D100 -0.74724 0.00008 -0.00035 -0.00526 -0.00557 -0.75282 D101 -2.96186 0.00038 -0.00037 -0.00584 -0.00618 -2.96804 D102 1.23282 0.00025 -0.00057 -0.00009 -0.00066 1.23216 D103 1.29871 0.00003 -0.00068 -0.00287 -0.00356 1.29515 D104 -0.91591 0.00033 -0.00070 -0.00345 -0.00417 -0.92007 D105 -3.00441 0.00020 -0.00090 0.00230 0.00136 -3.00306 D106 2.77362 -0.00014 0.00072 0.02750 0.02819 2.80181 D107 0.64103 -0.00003 0.00007 0.03378 0.03376 0.67479 D108 -1.38260 0.00002 0.00041 0.03254 0.03294 -1.34966 D109 0.61554 -0.00012 -0.00137 0.01547 0.01410 0.62964 D110 -1.36623 -0.00004 -0.00138 0.01478 0.01339 -1.35284 D111 2.72033 -0.00004 -0.00112 0.01377 0.01264 2.73298 D112 2.65475 -0.00007 -0.00118 0.01127 0.01010 2.66485 D113 0.67298 0.00000 -0.00119 0.01058 0.00939 0.68237 D114 -1.52364 0.00000 -0.00094 0.00957 0.00864 -1.51500 D115 -1.44447 -0.00005 -0.00120 0.00968 0.00848 -1.43599 D116 2.85695 0.00003 -0.00121 0.00899 0.00778 2.86472 D117 0.66033 0.00002 -0.00095 0.00798 0.00702 0.66735 D118 -2.75359 -0.00006 0.00000 0.00285 0.00285 -2.75075 D119 1.57148 -0.00020 -0.00028 0.00959 0.00932 1.58080 D120 -0.61072 -0.00007 -0.00028 0.00919 0.00891 -0.60180 D121 0.57136 -0.00015 0.00046 -0.02264 -0.02226 0.54910 D122 -1.46514 -0.00010 0.00047 -0.02211 -0.02167 -1.48681 D123 2.67042 0.00009 0.00027 -0.01810 -0.01790 2.65253 D124 2.76437 -0.00021 0.00029 -0.01775 -0.01750 2.74687 D125 0.72786 -0.00016 0.00030 -0.01722 -0.01691 0.71096 D126 -1.41976 0.00003 0.00010 -0.01320 -0.01313 -1.43289 D127 -1.41529 -0.00019 0.00052 -0.02195 -0.02145 -1.43674 D128 2.83139 -0.00014 0.00053 -0.02142 -0.02086 2.81053 D129 0.68377 0.00006 0.00033 -0.01741 -0.01708 0.66668 D130 0.89293 0.00008 0.00008 0.03209 0.03213 0.92506 D131 -1.16029 0.00021 0.00022 0.02921 0.02948 -1.13081 D132 3.00310 0.00015 0.00019 0.02788 0.02805 3.03115 D133 1.57882 -0.00086 0.00037 -0.00649 -0.00611 1.57271 D134 -0.50499 -0.00005 0.00046 -0.01100 -0.01053 -0.51552 D135 -2.58277 0.00000 -0.00002 -0.00103 -0.00104 -2.58381 D136 -2.70297 -0.00066 0.00030 -0.00713 -0.00684 -2.70981 D137 1.49640 0.00015 0.00039 -0.01165 -0.01126 1.48514 D138 -0.58138 0.00021 -0.00009 -0.00167 -0.00177 -0.58314 D139 -0.55493 -0.00061 0.00015 -0.00641 -0.00626 -0.56119 D140 -2.63874 0.00020 0.00024 -0.01093 -0.01068 -2.64942 D141 1.56667 0.00025 -0.00024 -0.00095 -0.00119 1.56548 D142 -0.60585 -0.00012 0.00045 -0.00311 -0.00268 -0.60853 D143 -2.51921 0.00019 0.00013 -0.00044 -0.00029 -2.51950 D144 1.61524 -0.00013 0.00023 -0.00102 -0.00078 1.61445 D145 1.90728 0.00004 0.00020 0.03554 0.03574 1.94302 D146 -0.22322 0.00015 -0.00043 0.04263 0.04219 -0.18103 D147 -2.28780 0.00022 -0.00022 0.04174 0.04156 -2.24623 D148 -2.39568 -0.00023 0.00025 0.03439 0.03461 -2.36107 D149 1.75700 -0.00011 -0.00038 0.04148 0.04106 1.79807 D150 -0.30757 -0.00005 -0.00017 0.04059 0.04044 -0.26714 D151 -0.21101 -0.00014 0.00027 0.03235 0.03263 -0.17838 D152 -2.34150 -0.00002 -0.00036 0.03945 0.03908 -2.30243 D153 1.87710 0.00005 -0.00015 0.03855 0.03845 1.91555 D154 -2.96371 -0.00001 0.00055 -0.00506 -0.00463 -2.96834 D155 1.38028 0.00005 0.00062 -0.00772 -0.00698 1.37330 D156 -0.80165 -0.00015 0.00072 -0.00780 -0.00708 -0.80873 D157 -2.28121 0.00061 -0.00062 0.03975 0.03914 -2.24206 D158 1.05040 0.00039 0.00022 0.02752 0.02775 1.07815 D159 -0.22086 0.00050 -0.00058 0.03912 0.03853 -0.18234 D160 3.11074 0.00028 0.00026 0.02689 0.02713 3.13788 D161 1.86426 -0.00014 -0.00013 0.03529 0.03517 1.89943 D162 -1.08732 -0.00036 0.00071 0.02306 0.02378 -1.06354 D163 0.17969 0.00009 0.00068 0.00171 0.00237 0.18206 D164 -1.94021 0.00011 0.00052 0.00284 0.00335 -1.93686 D165 2.26666 0.00034 0.00054 -0.00120 -0.00064 2.26602 D166 -1.18706 0.00027 -0.00187 0.08872 0.08696 -1.10011 D167 1.90290 0.00011 -0.00052 0.09319 0.09277 1.99567 D168 0.91660 0.00017 -0.00146 0.08374 0.08217 0.99877 D169 -2.27663 0.00000 -0.00012 0.08821 0.08798 -2.18864 D170 2.99383 0.00011 -0.00150 0.08533 0.08384 3.07766 D171 -0.19940 -0.00006 -0.00015 0.08980 0.08965 -0.10975 D172 -0.25803 -0.00007 0.00023 -0.04753 -0.04720 -0.30523 D173 -2.46427 0.00020 -0.00012 -0.04576 -0.04585 -2.51012 D174 1.78172 0.00005 -0.00001 -0.04856 -0.04859 1.73313 D175 0.00068 0.00001 -0.00023 0.00375 0.00352 0.00420 D176 -3.12094 0.00005 0.00007 -0.00336 -0.00329 -3.12422 D177 -3.13967 -0.00003 0.00004 0.00171 0.00176 -3.13792 D178 0.02190 0.00001 0.00034 -0.00540 -0.00506 0.01684 D179 2.99280 -0.00006 0.00073 -0.00165 -0.00092 2.99188 D180 0.29025 0.00015 -0.00119 -0.00451 -0.00570 0.28455 D181 -0.16815 -0.00009 0.00044 0.00523 0.00568 -0.16247 D182 -2.87069 0.00012 -0.00148 0.00237 0.00089 -2.86980 D183 2.95440 -0.00031 0.00046 0.01285 0.01331 2.96771 D184 0.70019 0.00010 0.00049 0.00386 0.00435 0.70454 D185 -1.18230 0.00043 0.00031 0.01212 0.01243 -1.16987 D186 -0.18093 0.00024 0.00050 0.03275 0.03324 -0.14769 D187 -2.43988 -0.00029 0.00043 0.03002 0.03044 -2.40944 D188 1.96922 0.00059 0.00072 0.03166 0.03238 2.00160 D189 2.50967 0.00043 0.00071 -0.02975 -0.02903 2.48064 D190 0.29128 0.00041 0.00100 -0.03742 -0.03643 0.25485 D191 -1.93768 0.00037 0.00128 -0.03762 -0.03633 -1.97402 D192 3.03133 0.00023 0.00092 0.01738 0.01830 3.04963 D193 0.78893 0.00018 0.00066 0.02154 0.02220 0.81113 D194 -1.42846 0.00118 0.00095 0.01841 0.01936 -1.40910 D195 2.95904 -0.00015 0.00282 -0.04376 -0.04093 2.91811 D196 -1.18254 0.00049 0.00265 -0.04372 -0.04107 -1.22361 D197 1.07769 0.00002 0.00261 -0.04108 -0.03849 1.03920 D198 -2.51481 0.00004 -0.00058 0.07464 0.07406 -2.44074 D199 -0.31538 0.00007 -0.00025 0.06916 0.06890 -0.24648 D200 1.96105 -0.00058 -0.00057 0.07459 0.07402 2.03507 Item Value Threshold Converged? Maximum Force 0.003003 0.002500 NO RMS Force 0.000391 0.001667 YES Maximum Displacement 0.879098 0.010000 NO RMS Displacement 0.208605 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H29N7O14P2)] Deg. of freedom 213 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.192664 3.827561 -0.112721 2 6 0 -3.407768 1.696376 0.263972 3 6 0 8.327116 1.827802 -1.108861 4 6 0 7.172691 1.478751 -2.020479 5 6 0 6.001133 1.008518 -1.576538 6 6 0 6.767258 1.006269 0.676618 7 6 0 -3.014393 -2.308830 -0.247096 8 6 0 2.253359 -1.734969 -1.780288 9 6 0 -4.564498 3.404354 -0.249565 10 6 0 -5.102598 4.646983 -0.641503 11 6 0 -5.486884 2.450127 0.190686 12 6 0 -4.333876 -1.945024 0.405315 13 6 0 2.646629 -0.764868 -0.691203 14 6 0 -5.430961 -1.536543 -0.588716 15 6 0 2.405142 0.707503 -1.074233 16 6 0 -6.296234 -0.595198 0.276334 17 6 0 3.268991 1.410771 -0.006505 18 6 0 -5.230040 0.103207 1.131536 19 6 0 4.431623 0.386995 0.236080 20 6 0 7.984977 1.480255 0.330867 21 6 0 8.958403 1.637307 1.439181 22 7 0 -4.323291 5.649235 -1.129660 23 7 0 10.195840 2.125164 1.079660 24 7 0 -6.430760 4.841432 -0.553541 25 7 0 -6.817001 2.604666 0.276977 26 7 0 -3.271583 2.920518 -0.189129 27 7 0 -4.729063 1.333242 0.496742 28 7 0 5.743321 0.783918 -0.216192 29 8 0 -6.147132 -2.695827 -1.002888 30 8 0 1.069925 1.095840 -1.169673 31 8 0 -7.103067 -1.371523 1.142198 32 8 0 2.453990 1.533685 1.149617 33 8 0 -0.611810 -2.144905 2.713848 34 8 0 1.055587 -5.173688 -0.537418 35 8 0 8.711308 1.346343 2.609869 36 8 0 -0.577033 -0.637494 0.620308 37 8 0 -0.471417 -3.422472 -1.762054 38 8 0 -4.163488 -0.816964 1.279601 39 8 0 4.051483 -0.820167 -0.435096 40 8 0 -2.096062 -2.778098 0.780196 41 8 0 2.106137 -3.094213 -1.279379 42 8 0 0.431239 -3.055964 0.651988 43 15 0 -0.739128 -2.015314 1.128650 44 15 0 0.677510 -3.648995 -0.857647 45 1 0 -8.259714 4.035300 -0.061949 46 1 0 -2.595155 1.005395 0.439357 47 1 0 9.235627 1.292203 -1.434260 48 1 0 8.577358 2.900965 -1.213441 49 1 0 7.305914 1.603899 -3.091029 50 1 0 5.193693 0.735826 -2.244771 51 1 0 6.567277 0.772949 1.717276 52 1 0 -3.140244 -3.138768 -0.944050 53 1 0 -2.583425 -1.456576 -0.776217 54 1 0 3.032266 -1.791212 -2.543867 55 1 0 1.313550 -1.407760 -2.235089 56 1 0 -4.697870 -2.796939 0.991569 57 1 0 2.082102 -0.983332 0.223961 58 1 0 -5.008167 -1.004531 -1.450542 59 1 0 2.849536 0.891318 -2.060919 60 1 0 -6.892009 0.123434 -0.297320 61 1 0 3.651596 2.383999 -0.336377 62 1 0 -5.631225 0.349612 2.119080 63 1 0 4.509297 0.213044 1.316369 64 1 0 -4.737850 6.568385 -1.188629 65 1 0 -3.324680 5.584401 -0.993273 66 1 0 10.817200 2.361751 1.840454 67 1 0 10.352099 2.581241 0.193609 68 1 0 -6.571453 -2.508294 -1.854265 69 1 0 0.620506 0.851254 -0.339543 70 1 0 -7.339561 -2.176218 0.644232 71 1 0 2.900721 2.107169 1.790145 72 1 0 -0.868672 -3.017080 3.057840 73 1 0 0.371600 -5.764526 -0.893606 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0993388 0.0296692 0.0247014 726 basis functions, 1396 primitive gaussians, 726 cartesian basis functions 173 alpha electrons 173 beta electrons nuclear repulsion energy 6128.1125831750 Hartrees. NAtoms= 73 NActive= 73 NUniq= 73 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 1.94D+04 ExpMxC= 2.91D+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) = -2936.90400614 A.U. after 13 cycles Convg = 0.5447D-08 -V/T = 2.0078 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.005890801 RMS 0.000693133 Step number 55 out of a maximum of 421 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 5.83D-02 RLast= 5.00D-01 DXMaxT set to 2.50D-01 Eigenvalues --- 0.00151 0.00188 0.00330 0.00349 0.00437 Eigenvalues --- 0.00504 0.00566 0.00698 0.00756 0.00932 Eigenvalues --- 0.00975 0.01041 0.01283 0.01369 0.01452 Eigenvalues --- 0.01773 0.01823 0.01874 0.01975 0.02109 Eigenvalues --- 0.02166 0.02204 0.02242 0.02281 0.02329 Eigenvalues --- 0.02340 0.02387 0.02406 0.02562 0.02620 Eigenvalues --- 0.02690 0.02703 0.02810 0.03018 0.03094 Eigenvalues --- 0.03140 0.03233 0.03258 0.03492 0.03678 Eigenvalues --- 0.03803 0.03873 0.04188 0.04446 0.04465 Eigenvalues --- 0.04585 0.04902 0.04971 0.05034 0.05064 Eigenvalues --- 0.05135 0.05244 0.05391 0.05460 0.05581 Eigenvalues --- 0.05616 0.05700 0.05764 0.05833 0.05901 Eigenvalues --- 0.05959 0.05988 0.06280 0.06376 0.06649 Eigenvalues --- 0.06993 0.07055 0.07120 0.07330 0.07703 Eigenvalues --- 0.07967 0.08333 0.08537 0.09104 0.09975 Eigenvalues --- 0.10104 0.10371 0.11136 0.11968 0.12050 Eigenvalues --- 0.12958 0.13356 0.13657 0.14141 0.14626 Eigenvalues --- 0.14916 0.15154 0.15532 0.15673 0.15893 Eigenvalues --- 0.15926 0.15979 0.15994 0.16000 0.16001 Eigenvalues --- 0.16004 0.16010 0.16031 0.16040 0.16075 Eigenvalues --- 0.16164 0.16213 0.16556 0.16749 0.17144 Eigenvalues --- 0.17461 0.17616 0.18129 0.18963 0.19239 Eigenvalues --- 0.19992 0.20579 0.20637 0.21636 0.21951 Eigenvalues --- 0.22006 0.22455 0.22875 0.23228 0.23448 Eigenvalues --- 0.23539 0.23681 0.23912 0.24709 0.24884 Eigenvalues --- 0.24972 0.24992 0.25067 0.25115 0.25127 Eigenvalues --- 0.25531 0.25655 0.26443 0.26658 0.27492 Eigenvalues --- 0.27726 0.28140 0.28419 0.28853 0.29806 Eigenvalues --- 0.31466 0.32247 0.33881 0.34027 0.34138 Eigenvalues --- 0.34181 0.34193 0.34231 0.34242 0.34290 Eigenvalues --- 0.34338 0.34359 0.34498 0.34523 0.34561 Eigenvalues --- 0.34635 0.34909 0.36002 0.37121 0.37751 Eigenvalues --- 0.38327 0.39310 0.39599 0.40051 0.40614 Eigenvalues --- 0.40914 0.41631 0.41686 0.42513 0.43234 Eigenvalues --- 0.43361 0.44187 0.44503 0.48390 0.48402 Eigenvalues --- 0.49208 0.49549 0.50165 0.50743 0.50931 Eigenvalues --- 0.51164 0.51246 0.51438 0.51525 0.52176 Eigenvalues --- 0.52912 0.53169 0.53568 0.55175 0.55575 Eigenvalues --- 0.55744 0.56007 0.56845 0.57480 0.59405 Eigenvalues --- 0.61010 0.61153 0.61164 0.63275 0.64990 Eigenvalues --- 0.69052 0.71645 0.76822 0.78467 0.87223 Eigenvalues --- 0.92788 0.95244 0.95518 0.96647 0.99182 Eigenvalues --- 0.99242 1.00177 1.395241000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.922 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 6 Iteration 1 RMS(Cart)= 0.10358397 RMS(Int)= 0.00168305 Iteration 2 RMS(Cart)= 0.00648960 RMS(Int)= 0.00000771 Iteration 3 RMS(Cart)= 0.00002161 RMS(Int)= 0.00000624 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000624 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.53727 0.00001 0.00000 -0.00016 -0.00016 2.53712 R2 2.52719 -0.00022 0.00000 -0.00020 -0.00020 2.52699 R3 2.05653 -0.00007 0.00000 0.00016 0.00016 2.05669 R4 2.48006 -0.00040 0.00000 -0.00066 -0.00066 2.47940 R5 2.62656 -0.00015 0.00000 -0.00027 -0.00027 2.62629 R6 2.04279 0.00051 0.00000 0.00035 0.00035 2.04314 R7 2.85691 -0.00014 0.00000 -0.00011 -0.00011 2.85680 R8 2.87255 -0.00005 0.00000 0.00024 0.00024 2.87278 R9 2.08568 -0.00004 0.00000 -0.00004 -0.00004 2.08564 R10 2.09174 -0.00006 0.00000 -0.00009 -0.00009 2.09166 R11 2.52881 -0.00016 0.00000 -0.00010 -0.00010 2.52871 R12 2.05232 0.00001 0.00000 0.00027 0.00027 2.05259 R13 2.65064 0.00038 0.00000 0.00049 0.00049 2.65113 R14 2.04654 -0.00012 0.00000 -0.00007 -0.00007 2.04647 R15 2.55431 0.00002 0.00000 -0.00005 -0.00005 2.55426 R16 2.60138 -0.00015 0.00000 -0.00035 -0.00035 2.60103 R17 2.05051 0.00003 0.00000 0.00039 0.00039 2.05089 R18 2.86531 -0.00216 0.00000 -0.00457 -0.00457 2.86074 R19 2.75075 -0.00287 0.00000 -0.00191 -0.00191 2.74884 R20 2.06178 0.00043 0.00000 0.00066 0.00066 2.06244 R21 2.06321 -0.00001 0.00000 0.00037 0.00037 2.06358 R22 2.85459 0.00099 0.00000 0.00188 0.00188 2.85647 R23 2.75157 -0.00007 0.00000 0.00115 0.00115 2.75271 R24 2.06397 -0.00017 0.00000 -0.00025 -0.00025 2.06372 R25 2.06763 0.00016 0.00000 0.00019 0.00019 2.06783 R26 2.66397 0.00021 0.00000 0.00050 0.00050 2.66448 R27 2.64235 0.00005 0.00000 0.00029 0.00029 2.64264 R28 2.61123 0.00039 0.00000 0.00031 0.00031 2.61154 R29 2.57039 -0.00045 0.00000 -0.00104 -0.00104 2.56935 R30 2.54206 -0.00002 0.00000 0.00013 0.00013 2.54219 R31 2.53571 -0.00049 0.00000 -0.00031 -0.00031 2.53540 R32 2.61534 -0.00007 0.00000 0.00026 0.00026 2.61560 R33 2.90216 -0.00053 0.00000 -0.00044 -0.00044 2.90172 R34 2.71617 -0.00145 0.00000 -0.00111 -0.00111 2.71506 R35 2.07177 0.00052 0.00000 0.00056 0.00056 2.07233 R36 2.91098 -0.00024 0.00000 0.00121 0.00121 2.91219 R37 2.70056 0.00001 0.00000 0.00076 0.00076 2.70133 R38 2.07349 0.00003 0.00000 0.00003 0.00003 2.07352 R39 2.91725 0.00008 0.00000 -0.00094 -0.00093 2.91632 R40 2.69137 0.00036 0.00000 0.00007 0.00007 2.69144 R41 2.07400 0.00011 0.00000 0.00014 0.00014 2.07414 R42 2.91586 -0.00032 0.00000 -0.00055 -0.00055 2.91531 R43 2.63393 0.00164 0.00000 0.00121 0.00121 2.63514 R44 2.07425 0.00011 0.00000 0.00035 0.00035 2.07459 R45 2.90053 0.00012 0.00000 -0.00010 -0.00010 2.90043 R46 2.67473 -0.00174 0.00000 -0.00160 -0.00160 2.67313 R47 2.07049 0.00005 0.00000 -0.00024 -0.00024 2.07025 R48 2.96312 -0.00033 0.00000 -0.00143 -0.00143 2.96170 R49 2.68311 -0.00000 0.00000 -0.00012 -0.00012 2.68299 R50 2.07214 -0.00004 0.00000 0.00005 0.00005 2.07219 R51 2.78177 -0.00112 0.00000 -0.00018 -0.00018 2.78159 R52 2.67660 -0.00063 0.00000 -0.00100 -0.00100 2.67560 R53 2.06742 -0.00015 0.00000 -0.00020 -0.00020 2.06722 R54 2.72714 0.00089 0.00000 0.00211 0.00211 2.72925 R55 2.70714 0.00088 0.00000 -0.00025 -0.00025 2.70689 R56 2.07295 0.00002 0.00000 0.00022 0.00022 2.07317 R57 2.80329 0.00011 0.00000 0.00024 0.00024 2.80353 R58 2.60379 0.00006 0.00000 0.00057 0.00057 2.60435 R59 2.32692 -0.00019 0.00000 -0.00010 -0.00010 2.32682 R60 1.90869 -0.00010 0.00000 -0.00008 -0.00008 1.90862 R61 1.90856 -0.00007 0.00000 -0.00009 -0.00009 1.90847 R62 1.90934 -0.00005 0.00000 0.00026 0.00026 1.90960 R63 1.90620 -0.00009 0.00000 0.00019 0.00019 1.90639 R64 1.83221 0.00008 0.00000 -0.00003 -0.00003 1.83218 R65 1.84276 0.00082 0.00000 0.00069 0.00069 1.84346 R66 1.84327 -0.00078 0.00000 -0.00069 -0.00069 1.84257 R67 1.83092 -0.00002 0.00000 0.00002 0.00002 1.83094 R68 3.01520 0.00129 0.00000 0.00122 0.00122 3.01642 R69 1.83702 -0.00024 0.00000 0.00006 0.00006 1.83708 R70 3.02956 0.00045 0.00000 0.00058 0.00058 3.03014 R71 1.83586 -0.00005 0.00000 0.00022 0.00022 1.83608 R72 2.79211 -0.00043 0.00000 -0.00076 -0.00076 2.79135 R73 2.79609 -0.00001 0.00000 0.00035 0.00035 2.79644 R74 3.01441 0.00022 0.00000 0.00069 0.00069 3.01510 R75 3.00378 -0.00171 0.00000 -0.00071 -0.00071 3.00307 R76 3.09357 0.00021 0.00000 0.00112 0.00112 3.09469 R77 3.10015 0.00104 0.00000 0.00185 0.00185 3.10200 A1 2.24820 0.00029 0.00000 0.00077 0.00076 2.24896 A2 2.01259 -0.00009 0.00000 -0.00029 -0.00029 2.01230 A3 2.02238 -0.00020 0.00000 -0.00046 -0.00046 2.02191 A4 1.98249 -0.00001 0.00000 0.00067 0.00066 1.98315 A5 2.18246 0.00063 0.00000 0.00205 0.00204 2.18451 A6 2.11816 -0.00061 0.00000 -0.00262 -0.00264 2.11553 A7 1.92459 0.00010 0.00000 0.00014 0.00014 1.92473 A8 1.91637 -0.00004 0.00000 0.00025 0.00025 1.91663 A9 1.91719 -0.00005 0.00000 -0.00022 -0.00022 1.91696 A10 1.93217 -0.00003 0.00000 -0.00019 -0.00019 1.93199 A11 1.94125 -0.00004 0.00000 -0.00019 -0.00019 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3.07647 D171 -0.10975 0.00002 0.00000 -0.01509 -0.01509 -0.12484 D172 -0.30523 0.00028 0.00000 0.01175 0.01177 -0.29347 D173 -2.51012 0.00040 0.00000 0.01072 0.01072 -2.49940 D174 1.73313 0.00009 0.00000 0.01079 0.01080 1.74393 D175 0.00420 -0.00019 0.00000 -0.00423 -0.00423 -0.00002 D176 -3.12422 0.00023 0.00000 0.00215 0.00215 -3.12207 D177 -3.13792 -0.00023 0.00000 -0.00567 -0.00567 3.13960 D178 0.01684 0.00020 0.00000 0.00071 0.00071 0.01755 D179 2.99188 0.00013 0.00000 0.00131 0.00131 2.99319 D180 0.28455 0.00030 0.00000 0.00555 0.00555 0.29010 D181 -0.16247 -0.00029 0.00000 -0.00487 -0.00487 -0.16734 D182 -2.86980 -0.00011 0.00000 -0.00063 -0.00063 -2.87044 D183 2.96771 0.00023 0.00000 -0.00613 -0.00613 2.96157 D184 0.70454 0.00002 0.00000 -0.00448 -0.00448 0.70006 D185 -1.16987 0.00009 0.00000 -0.00586 -0.00586 -1.17573 D186 -0.14769 -0.00012 0.00000 -0.00723 -0.00723 -0.15492 D187 -2.40944 -0.00085 0.00000 -0.00557 -0.00557 -2.41501 D188 2.00160 0.00162 0.00000 -0.00443 -0.00443 1.99717 D189 2.48064 -0.00071 0.00000 -0.00816 -0.00816 2.47248 D190 0.25485 -0.00125 0.00000 -0.00868 -0.00868 0.24617 D191 -1.97402 0.00015 0.00000 -0.00721 -0.00721 -1.98123 D192 3.04963 0.00053 0.00000 -0.01529 -0.01529 3.03434 D193 0.81113 -0.00050 0.00000 -0.01585 -0.01585 0.79529 D194 -1.40910 0.00212 0.00000 -0.01464 -0.01464 -1.42374 D195 2.91811 0.00004 0.00000 0.00488 0.00488 2.92299 D196 -1.22361 0.00069 0.00000 0.00703 0.00703 -1.21658 D197 1.03920 -0.00030 0.00000 0.00498 0.00498 1.04418 D198 -2.44074 -0.00090 0.00000 -0.01232 -0.01233 -2.45307 D199 -0.24648 0.00039 0.00000 -0.01032 -0.01032 -0.25680 D200 2.03507 -0.00240 0.00000 -0.01395 -0.01395 2.02111 Item Value Threshold Converged? Maximum Force 0.005891 0.002500 NO RMS Force 0.000693 0.001667 YES Maximum Displacement 0.620306 0.010000 NO RMS Displacement 0.108158 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H29N7O14P2)] Deg. of freedom 213 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.100118 3.889096 -0.240371 2 6 0 -3.392324 1.689470 0.404340 3 6 0 8.321052 1.747063 -1.180874 4 6 0 7.174226 1.336995 -2.076437 5 6 0 6.003572 0.885115 -1.611697 6 6 0 6.755074 1.025075 0.642070 7 6 0 -3.024218 -2.263901 -0.253004 8 6 0 2.258388 -1.848447 -1.693491 9 6 0 -4.476640 3.426862 -0.163523 10 6 0 -4.961358 4.687667 -0.567827 11 6 0 -5.446930 2.477153 0.171407 12 6 0 -4.374498 -1.923351 0.340691 13 6 0 2.639835 -0.826108 -0.647454 14 6 0 -5.409867 -1.472476 -0.699770 15 6 0 2.406683 0.626112 -1.107432 16 6 0 -6.316642 -0.551929 0.144010 17 6 0 3.266421 1.382388 -0.073570 18 6 0 -5.296811 0.106254 1.083414 19 6 0 4.424585 0.370784 0.229126 20 6 0 7.971493 1.486497 0.275477 21 6 0 8.936615 1.717816 1.378200 22 7 0 -4.129562 5.688143 -0.962528 23 7 0 10.175604 2.185897 0.997223 24 7 0 -6.289472 4.900692 -0.589742 25 7 0 -6.777087 2.651095 0.148441 26 7 0 -3.200374 2.919806 -0.009036 27 7 0 -4.733390 1.342745 0.517472 28 7 0 5.739424 0.738787 -0.241663 29 8 0 -6.105978 -2.610599 -1.198362 30 8 0 1.072598 1.013563 -1.228293 31 8 0 -7.178251 -1.347254 0.935255 32 8 0 2.444267 1.566962 1.069131 33 8 0 -0.698554 -2.045885 2.756541 34 8 0 1.007459 -5.225923 -0.339084 35 8 0 8.683987 1.495649 2.562648 36 8 0 -0.580150 -0.625779 0.603757 37 8 0 -0.470758 -3.504553 -1.663797 38 8 0 -4.250206 -0.829974 1.264446 39 8 0 4.041497 -0.872340 -0.370650 40 8 0 -2.146673 -2.725854 0.811157 41 8 0 2.095160 -3.181970 -1.130491 42 8 0 0.378671 -3.058931 0.758846 43 15 0 -0.782439 -1.977480 1.163996 44 15 0 0.652775 -3.709991 -0.722886 45 1 0 -8.164703 4.112331 -0.277005 46 1 0 -2.609042 0.982650 0.640631 47 1 0 9.234306 1.197416 -1.467140 48 1 0 8.566451 2.813148 -1.349324 49 1 0 7.312937 1.399039 -3.151939 50 1 0 5.202198 0.566195 -2.266572 51 1 0 6.549431 0.853811 1.693843 52 1 0 -3.110449 -3.085777 -0.965907 53 1 0 -2.575524 -1.400470 -0.748609 54 1 0 3.049671 -1.946301 -2.439761 55 1 0 1.327917 -1.541315 -2.180593 56 1 0 -4.772020 -2.794566 0.875062 57 1 0 2.063767 -0.998311 0.270405 58 1 0 -4.932821 -0.911896 -1.513944 59 1 0 2.857822 0.757045 -2.099680 60 1 0 -6.873109 0.189428 -0.439873 61 1 0 3.652978 2.336395 -0.451560 62 1 0 -5.752423 0.330298 2.052378 63 1 0 4.498961 0.257552 1.317806 64 1 0 -4.524332 6.614491 -1.040801 65 1 0 -3.145750 5.602973 -0.750877 66 1 0 10.790402 2.471596 1.746586 67 1 0 10.336018 2.589071 0.086491 68 1 0 -6.474114 -2.390013 -2.067756 69 1 0 0.614149 0.806812 -0.392406 70 1 0 -7.394723 -2.127457 0.391986 71 1 0 2.889476 2.171053 1.682004 72 1 0 -0.987085 -2.897393 3.126333 73 1 0 0.322787 -5.821582 -0.686129 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0989194 0.0298994 0.0247704 726 basis functions, 1396 primitive gaussians, 726 cartesian basis functions 173 alpha electrons 173 beta electrons nuclear repulsion energy 6132.8342853646 Hartrees. NAtoms= 73 NActive= 73 NUniq= 73 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 1.94D+04 ExpMxC= 2.91D+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) = -2936.90434918 A.U. after 13 cycles Convg = 0.2580D-08 -V/T = 2.0078 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003658089 RMS 0.000363677 Step number 56 out of a maximum of 421 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.05D+00 RLast= 1.76D-01 DXMaxT set to 3.54D-01 Eigenvalues --- 0.00148 0.00199 0.00335 0.00356 0.00471 Eigenvalues --- 0.00507 0.00587 0.00708 0.00813 0.00969 Eigenvalues --- 0.01006 0.01046 0.01288 0.01375 0.01471 Eigenvalues --- 0.01740 0.01823 0.01846 0.01970 0.02074 Eigenvalues --- 0.02131 0.02197 0.02238 0.02280 0.02333 Eigenvalues --- 0.02342 0.02393 0.02426 0.02557 0.02620 Eigenvalues --- 0.02693 0.02720 0.02811 0.03022 0.03103 Eigenvalues --- 0.03141 0.03234 0.03255 0.03523 0.03667 Eigenvalues --- 0.03796 0.03846 0.04323 0.04446 0.04515 Eigenvalues --- 0.04585 0.04869 0.04943 0.05037 0.05064 Eigenvalues --- 0.05159 0.05339 0.05389 0.05459 0.05577 Eigenvalues --- 0.05625 0.05700 0.05762 0.05836 0.05905 Eigenvalues --- 0.05976 0.06004 0.06294 0.06378 0.06637 Eigenvalues --- 0.07042 0.07095 0.07122 0.07363 0.07672 Eigenvalues --- 0.07935 0.08391 0.08523 0.09109 0.09976 Eigenvalues --- 0.10113 0.10319 0.11137 0.11960 0.12083 Eigenvalues --- 0.12961 0.13637 0.13902 0.14173 0.14611 Eigenvalues --- 0.14931 0.15285 0.15565 0.15824 0.15895 Eigenvalues --- 0.15941 0.15982 0.15995 0.16000 0.16000 Eigenvalues --- 0.16006 0.16014 0.16035 0.16046 0.16097 Eigenvalues --- 0.16150 0.16242 0.16673 0.16999 0.17167 Eigenvalues --- 0.17462 0.17900 0.18102 0.19166 0.19268 Eigenvalues --- 0.19960 0.20481 0.20648 0.21667 0.21982 Eigenvalues --- 0.22029 0.22573 0.23152 0.23392 0.23466 Eigenvalues --- 0.23562 0.23743 0.23914 0.24691 0.24909 Eigenvalues --- 0.24981 0.24992 0.25081 0.25141 0.25158 Eigenvalues --- 0.25598 0.25717 0.26557 0.26725 0.27470 Eigenvalues --- 0.27677 0.28144 0.28463 0.28867 0.29717 Eigenvalues --- 0.30668 0.32202 0.33872 0.33887 0.34056 Eigenvalues --- 0.34176 0.34190 0.34230 0.34243 0.34295 Eigenvalues --- 0.34328 0.34351 0.34487 0.34509 0.34565 Eigenvalues --- 0.34654 0.34911 0.35220 0.37125 0.37579 Eigenvalues --- 0.38455 0.38832 0.39543 0.40134 0.40609 Eigenvalues --- 0.40859 0.41593 0.41669 0.41950 0.43140 Eigenvalues --- 0.43253 0.44111 0.44512 0.48399 0.48405 Eigenvalues --- 0.49267 0.49549 0.50140 0.50834 0.50954 Eigenvalues --- 0.51176 0.51256 0.51437 0.51506 0.52104 Eigenvalues --- 0.52904 0.53174 0.53580 0.55240 0.55582 Eigenvalues --- 0.55740 0.56083 0.56837 0.57357 0.57681 Eigenvalues --- 0.61012 0.61153 0.61165 0.63290 0.64914 Eigenvalues --- 0.69099 0.71650 0.76821 0.78440 0.87542 Eigenvalues --- 0.92095 0.94422 0.95262 0.96146 0.99155 Eigenvalues --- 0.99225 1.00227 1.262031000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.475 < 0.670 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.08747 -0.08550 -0.09771 0.09574 Cosine: 0.961 > 0.710 Length: 1.039 GDIIS step was calculated using 4 of the last 56 vectors. Iteration 1 RMS(Cart)= 0.03469283 RMS(Int)= 0.00007961 Iteration 2 RMS(Cart)= 0.00031071 RMS(Int)= 0.00000798 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000798 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.53712 -0.00007 -0.00002 0.00005 0.00003 2.53715 R2 2.52699 -0.00007 -0.00013 0.00002 -0.00011 2.52688 R3 2.05669 -0.00010 -0.00005 0.00001 -0.00004 2.05665 R4 2.47940 -0.00017 -0.00006 -0.00001 -0.00007 2.47933 R5 2.62629 0.00030 -0.00016 0.00090 0.00074 2.62703 R6 2.04314 0.00011 0.00010 0.00024 0.00034 2.04348 R7 2.85680 -0.00010 -0.00002 -0.00025 -0.00027 2.85653 R8 2.87278 -0.00011 0.00007 -0.00012 -0.00006 2.87273 R9 2.08564 -0.00002 -0.00001 -0.00004 -0.00005 2.08559 R10 2.09166 -0.00003 0.00001 -0.00009 -0.00008 2.09158 R11 2.52871 -0.00009 -0.00000 -0.00022 -0.00022 2.52849 R12 2.05259 -0.00009 -0.00007 0.00013 0.00005 2.05264 R13 2.65113 0.00003 -0.00025 0.00053 0.00028 2.65141 R14 2.04647 -0.00007 -0.00015 0.00020 0.00005 2.04652 R15 2.55426 0.00006 0.00003 0.00008 0.00011 2.55437 R16 2.60103 0.00002 -0.00011 -0.00013 -0.00024 2.60079 R17 2.05089 -0.00012 -0.00005 0.00004 -0.00000 2.05089 R18 2.86074 -0.00079 -0.00051 -0.00269 -0.00319 2.85755 R19 2.74884 -0.00138 -0.00040 -0.00240 -0.00280 2.74603 R20 2.06244 0.00026 0.00014 0.00048 0.00062 2.06306 R21 2.06358 -0.00002 -0.00007 0.00005 -0.00002 2.06356 R22 2.85647 0.00032 0.00052 0.00075 0.00128 2.85775 R23 2.75271 -0.00007 -0.00006 0.00107 0.00101 2.75373 R24 2.06372 -0.00005 -0.00008 -0.00011 -0.00018 2.06354 R25 2.06783 0.00003 0.00009 0.00006 0.00014 2.06797 R26 2.66448 0.00008 0.00006 0.00013 0.00019 2.66466 R27 2.64264 -0.00012 0.00009 -0.00053 -0.00044 2.64219 R28 2.61154 0.00019 0.00009 0.00034 0.00042 2.61196 R29 2.56935 -0.00039 0.00036 -0.00107 -0.00071 2.56864 R30 2.54219 0.00002 -0.00010 0.00027 0.00018 2.54237 R31 2.53540 -0.00013 -0.00008 -0.00044 -0.00051 2.53489 R32 2.61560 0.00014 -0.00009 -0.00025 -0.00034 2.61526 R33 2.90172 -0.00008 0.00024 -0.00132 -0.00108 2.90064 R34 2.71506 -0.00082 -0.00011 -0.00231 -0.00243 2.71263 R35 2.07233 0.00029 0.00012 0.00093 0.00105 2.07338 R36 2.91219 -0.00033 0.00014 0.00020 0.00034 2.91253 R37 2.70133 -0.00011 0.00025 -0.00031 -0.00007 2.70126 R38 2.07352 -0.00003 -0.00009 -0.00003 -0.00012 2.07340 R39 2.91632 0.00009 0.00047 -0.00104 -0.00056 2.91576 R40 2.69144 -0.00000 0.00018 -0.00050 -0.00032 2.69112 R41 2.07414 0.00012 0.00009 0.00020 0.00030 2.07444 R42 2.91531 0.00003 -0.00006 0.00048 0.00043 2.91574 R43 2.63514 0.00086 0.00002 0.00148 0.00150 2.63664 R44 2.07459 0.00003 0.00018 0.00010 0.00029 2.07488 R45 2.90043 -0.00010 -0.00027 0.00086 0.00059 2.90102 R46 2.67313 -0.00059 -0.00050 -0.00130 -0.00180 2.67134 R47 2.07025 0.00013 0.00002 0.00055 0.00058 2.07083 R48 2.96170 -0.00031 0.00001 -0.00147 -0.00146 2.96024 R49 2.68299 0.00012 -0.00035 0.00076 0.00042 2.68341 R50 2.07219 -0.00005 0.00004 -0.00022 -0.00018 2.07201 R51 2.78159 -0.00021 -0.00013 -0.00194 -0.00206 2.77952 R52 2.67560 0.00043 -0.00064 0.00261 0.00196 2.67756 R53 2.06722 -0.00008 0.00002 -0.00015 -0.00013 2.06709 R54 2.72925 0.00028 0.00066 -0.00076 -0.00010 2.72914 R55 2.70689 0.00048 -0.00004 0.00111 0.00108 2.70797 R56 2.07317 -0.00008 0.00002 -0.00019 -0.00017 2.07300 R57 2.80353 -0.00001 -0.00017 0.00027 0.00010 2.80363 R58 2.60435 -0.00011 -0.00035 0.00076 0.00041 2.60476 R59 2.32682 -0.00014 0.00010 -0.00026 -0.00016 2.32665 R60 1.90862 -0.00016 0.00008 -0.00028 -0.00020 1.90841 R61 1.90847 -0.00015 0.00007 -0.00025 -0.00018 1.90829 R62 1.90960 -0.00014 -0.00009 0.00014 0.00006 1.90966 R63 1.90639 -0.00015 -0.00012 0.00017 0.00005 1.90644 R64 1.83218 0.00009 0.00004 0.00008 0.00012 1.83231 R65 1.84346 0.00033 0.00009 0.00018 0.00027 1.84373 R66 1.84257 -0.00031 -0.00020 -0.00038 -0.00058 1.84200 R67 1.83094 -0.00001 -0.00001 -0.00004 -0.00005 1.83089 R68 3.01642 0.00084 -0.00043 0.00182 0.00139 3.01781 R69 1.83708 -0.00021 -0.00013 0.00009 -0.00004 1.83705 R70 3.03014 0.00008 -0.00012 0.00071 0.00059 3.03074 R71 1.83608 -0.00011 -0.00009 0.00016 0.00007 1.83615 R72 2.79135 -0.00002 -0.00002 -0.00038 -0.00039 2.79096 R73 2.79644 -0.00027 -0.00007 -0.00002 -0.00009 2.79635 R74 3.01510 -0.00002 -0.00040 0.00132 0.00092 3.01602 R75 3.00307 -0.00108 -0.00008 -0.00063 -0.00071 3.00237 R76 3.09469 -0.00039 -0.00008 0.00039 0.00031 3.09500 R77 3.10200 0.00096 -0.00042 0.00286 0.00243 3.10443 A1 2.24896 0.00007 0.00006 0.00039 0.00045 2.24941 A2 2.01230 -0.00001 -0.00000 -0.00013 -0.00014 2.01217 A3 2.02191 -0.00006 -0.00006 -0.00025 -0.00031 2.02160 A4 1.98315 -0.00019 -0.00010 -0.00125 -0.00134 1.98181 A5 2.18451 0.00013 0.00029 0.00076 0.00105 2.18556 A6 2.11553 0.00006 -0.00020 0.00049 0.00029 2.11582 A7 1.92473 0.00007 0.00005 0.00014 0.00019 1.92491 A8 1.91663 -0.00006 -0.00004 -0.00021 -0.00026 1.91637 A9 1.91696 -0.00003 -0.00000 -0.00017 -0.00018 1.91679 A10 1.93199 -0.00001 0.00005 -0.00010 -0.00005 1.93194 A11 1.94106 -0.00001 -0.00010 0.00030 0.00019 1.94125 A12 1.83044 0.00003 0.00005 0.00003 0.00009 1.83053 A13 2.15258 -0.00000 -0.00008 -0.00009 -0.00017 2.15241 A14 2.06485 0.00001 0.00007 0.00010 0.00017 2.06502 A15 2.06565 -0.00001 0.00002 -0.00003 -0.00001 2.06563 A16 2.14017 0.00003 0.00008 0.00011 0.00019 2.14036 A17 2.13744 -0.00004 -0.00006 -0.00012 -0.00018 2.13725 A18 2.00479 0.00001 -0.00000 0.00003 0.00003 2.00482 A19 2.16632 0.00003 0.00012 -0.00016 -0.00004 2.16628 A20 2.07972 -0.00000 -0.00011 0.00047 0.00036 2.08008 A21 2.03710 -0.00003 -0.00001 -0.00032 -0.00033 2.03678 A22 1.89931 -0.00014 -0.00037 0.00177 0.00143 1.90074 A23 1.93382 0.00023 0.00177 -0.00289 -0.00113 1.93270 A24 1.94617 -0.00018 -0.00144 0.00202 0.00060 1.94676 A25 1.86124 0.00031 0.00173 0.00250 0.00425 1.86549 A26 1.91266 -0.00021 -0.00179 -0.00324 -0.00498 1.90768 A27 1.90862 0.00001 0.00011 -0.00018 -0.00009 1.90853 A28 1.96057 -0.00110 0.00062 -0.00135 -0.00074 1.95983 A29 1.92906 0.00035 -0.00011 -0.00038 -0.00050 1.92856 A30 1.91006 0.00030 0.00042 0.00151 0.00194 1.91200 A31 1.83721 0.00059 -0.00045 -0.00026 -0.00071 1.83650 A32 1.91104 -0.00002 -0.00032 -0.00021 -0.00053 1.91051 A33 1.91461 -0.00012 -0.00021 0.00065 0.00044 1.91505 A34 2.02353 0.00010 -0.00012 0.00005 -0.00007 2.02346 A35 2.31533 -0.00007 0.00019 0.00032 0.00051 2.31584 A36 1.94424 -0.00003 -0.00007 -0.00034 -0.00041 1.94383 A37 2.13048 0.00009 0.00000 0.00053 0.00053 2.13100 A38 2.07792 -0.00011 -0.00004 -0.00051 -0.00054 2.07737 A39 2.07456 0.00002 0.00001 -0.00005 -0.00003 2.07453 A40 2.20899 -0.00005 0.00016 0.00078 0.00094 2.20992 A41 1.83257 -0.00002 -0.00008 0.00017 0.00009 1.83266 A42 2.24162 0.00007 -0.00007 -0.00094 -0.00101 2.24060 A43 1.98422 -0.00013 -0.00072 -0.00167 -0.00237 1.98185 A44 1.92430 -0.00058 -0.00255 0.00087 -0.00168 1.92262 A45 1.91316 0.00030 0.00202 -0.00058 0.00144 1.91460 A46 1.84475 0.00028 0.00054 -0.00224 -0.00169 1.84305 A47 1.89551 0.00002 0.00113 0.00140 0.00255 1.89806 A48 1.89932 0.00013 -0.00052 0.00238 0.00185 1.90116 A49 1.97427 0.00042 0.00077 -0.00027 0.00050 1.97477 A50 1.93860 -0.00002 0.00015 -0.00068 -0.00052 1.93808 A51 1.91797 -0.00017 -0.00029 -0.00097 -0.00126 1.91671 A52 1.80969 -0.00011 -0.00003 0.00035 0.00032 1.81000 A53 1.89457 -0.00024 -0.00024 0.00080 0.00057 1.89514 A54 1.92595 0.00013 -0.00038 0.00092 0.00053 1.92648 A55 1.77303 -0.00014 0.00024 -0.00077 -0.00054 1.77250 A56 1.90935 -0.00018 0.00011 -0.00026 -0.00014 1.90921 A57 1.93856 0.00005 -0.00048 -0.00174 -0.00224 1.93633 A58 1.96155 0.00051 0.00082 0.00377 0.00459 1.96614 A59 1.93510 -0.00021 -0.00053 -0.00251 -0.00305 1.93205 A60 1.94001 -0.00004 -0.00013 0.00130 0.00117 1.94118 A61 1.74936 0.00023 0.00000 0.00137 0.00137 1.75074 A62 2.01800 -0.00041 -0.00032 -0.00163 -0.00195 2.01605 A63 1.89652 0.00007 0.00003 0.00078 0.00081 1.89733 A64 2.04321 -0.00006 0.00006 -0.00211 -0.00205 2.04116 A65 1.89466 -0.00007 -0.00035 0.00092 0.00056 1.89522 A66 1.85633 0.00024 0.00053 0.00091 0.00144 1.85777 A67 1.77218 -0.00001 0.00062 -0.00059 0.00003 1.77221 A68 1.90535 0.00013 -0.00028 0.00227 0.00200 1.90735 A69 1.99403 -0.00006 -0.00008 -0.00053 -0.00061 1.99341 A70 1.87913 -0.00009 -0.00026 0.00050 0.00023 1.87936 A71 1.95359 0.00002 0.00024 -0.00159 -0.00134 1.95225 A72 1.94895 0.00000 -0.00020 -0.00000 -0.00020 1.94875 A73 1.79757 0.00001 -0.00014 0.00097 0.00084 1.79841 A74 1.85500 -0.00015 0.00004 -0.00184 -0.00180 1.85320 A75 1.97354 0.00004 0.00010 -0.00033 -0.00023 1.97331 A76 1.93519 0.00006 0.00001 0.00098 0.00098 1.93618 A77 1.94725 0.00009 -0.00018 0.00138 0.00119 1.94844 A78 1.94816 -0.00004 0.00015 -0.00111 -0.00096 1.94720 A79 1.95977 -0.00003 0.00062 -0.00203 -0.00140 1.95837 A80 1.86070 -0.00010 0.00006 0.00011 0.00015 1.86085 A81 1.93181 0.00020 -0.00041 0.00120 0.00080 1.93261 A82 1.89830 -0.00004 -0.00123 0.00037 -0.00084 1.89746 A83 1.90492 -0.00009 -0.00014 -0.00041 -0.00055 1.90437 A84 1.90715 0.00005 0.00112 0.00082 0.00193 1.90908 A85 2.03234 -0.00019 0.00004 -0.00053 -0.00048 2.03186 A86 1.85632 -0.00016 0.00008 -0.00038 -0.00030 1.85602 A87 1.88428 0.00012 -0.00028 0.00077 0.00049 1.88477 A88 1.90511 0.00043 0.00093 0.00142 0.00235 1.90746 A89 1.86299 -0.00003 -0.00041 0.00053 0.00013 1.86312 A90 1.92204 -0.00018 -0.00042 -0.00199 -0.00241 1.91963 A91 2.12383 -0.00007 -0.00019 0.00016 -0.00003 2.12380 A92 2.13620 -0.00000 0.00023 -0.00024 -0.00002 2.13618 A93 2.02315 0.00007 -0.00004 0.00008 0.00004 2.02319 A94 2.01787 0.00003 0.00022 -0.00020 0.00002 2.01789 A95 2.15724 0.00006 -0.00006 0.00024 0.00018 2.15742 A96 2.10791 -0.00009 -0.00018 -0.00010 -0.00028 2.10763 A97 2.04685 0.00003 -0.00041 0.00105 0.00069 2.04754 A98 2.06356 0.00006 -0.00025 0.00127 0.00107 2.06464 A99 2.06502 -0.00001 -0.00050 0.00121 0.00077 2.06579 A100 2.02416 -0.00005 0.00037 -0.00160 -0.00122 2.02294 A101 2.12734 -0.00001 0.00036 -0.00120 -0.00083 2.12650 A102 2.04848 -0.00002 0.00034 -0.00147 -0.00112 2.04737 A103 2.06297 -0.00003 0.00007 0.00005 0.00011 2.06308 A104 1.94389 0.00001 -0.00012 -0.00074 -0.00086 1.94303 A105 1.81746 0.00018 0.00006 0.00089 0.00095 1.81841 A106 1.84692 0.00006 0.00019 0.00058 0.00077 1.84768 A107 2.22714 -0.00069 -0.00068 0.00197 0.00128 2.22843 A108 2.19850 0.00063 0.00030 -0.00106 -0.00077 2.19773 A109 2.05599 -0.00006 -0.00003 -0.00012 -0.00015 2.05584 A110 2.11335 0.00016 0.00077 -0.00054 0.00022 2.11357 A111 2.11237 -0.00010 -0.00072 0.00115 0.00042 2.11279 A112 1.89408 -0.00017 -0.00019 -0.00095 -0.00114 1.89294 A113 1.89279 0.00030 0.00134 0.00118 0.00252 1.89531 A114 1.84778 -0.00068 -0.00163 -0.00218 -0.00381 1.84397 A115 1.90083 -0.00017 -0.00015 -0.00065 -0.00080 1.90003 A116 1.98390 -0.00027 0.00019 -0.00256 -0.00237 1.98153 A117 1.91583 -0.00021 0.00028 -0.00231 -0.00203 1.91379 A118 1.93591 -0.00004 0.00044 -0.00018 0.00021 1.93612 A119 1.89151 0.00015 0.00017 0.00187 0.00203 1.89354 A120 2.12781 -0.00223 -0.00201 -0.00518 -0.00719 2.12062 A121 2.10019 -0.00366 0.00015 -0.00537 -0.00522 2.09497 A122 2.21884 -0.00142 0.00104 0.00025 0.00128 2.22013 A123 1.99372 -0.00039 -0.00035 -0.00161 -0.00196 1.99176 A124 1.81880 0.00052 0.00002 0.00253 0.00255 1.82135 A125 1.75307 0.00087 0.00091 0.00142 0.00232 1.75540 A126 2.05154 -0.00020 0.00003 -0.00105 -0.00101 2.05053 A127 1.99695 0.00001 -0.00053 0.00167 0.00114 1.99808 A128 1.81500 -0.00065 0.00010 -0.00261 -0.00252 1.81248 A129 2.03910 -0.00008 0.00039 -0.00038 0.00001 2.03912 A130 1.74645 0.00100 0.00024 0.00195 0.00219 1.74864 A131 1.76792 0.00107 0.00019 0.00033 0.00052 1.76844 A132 2.07134 -0.00008 -0.00036 -0.00115 -0.00152 2.06983 A133 1.97371 0.00007 0.00021 0.00194 0.00214 1.97585 A134 1.82482 -0.00191 -0.00068 -0.00275 -0.00343 1.82140 D1 0.00601 -0.00008 -0.00066 -0.00117 -0.00183 0.00419 D2 -3.13928 -0.00001 -0.00050 -0.00007 -0.00057 -3.13985 D3 0.00472 0.00005 0.00040 0.00005 0.00045 0.00517 D4 -3.13316 -0.00003 0.00024 -0.00105 -0.00081 -3.13397 D5 0.01373 0.00013 0.00119 0.00205 0.00324 0.01698 D6 -3.13164 0.00005 0.00377 0.00068 0.00445 -3.12719 D7 -0.02663 -0.00004 -0.00026 0.00013 -0.00013 -0.02676 D8 -3.01817 -0.00018 0.00089 -0.01019 -0.00931 -3.02748 D9 3.11858 0.00003 -0.00273 0.00144 -0.00128 3.11729 D10 0.12704 -0.00010 -0.00158 -0.00888 -0.01046 0.11657 D11 0.06160 -0.00002 0.00060 -0.00225 -0.00165 0.05995 D12 -3.06420 0.00000 0.00029 -0.00116 -0.00087 -3.06507 D13 2.19523 -0.00002 0.00066 -0.00242 -0.00176 2.19347 D14 -0.93058 0.00000 0.00036 -0.00133 -0.00098 -0.93156 D15 -2.08364 -0.00003 0.00070 -0.00260 -0.00190 -2.08554 D16 1.07374 -0.00002 0.00039 -0.00151 -0.00112 1.07262 D17 -0.06142 0.00001 -0.00035 0.00121 0.00087 -0.06055 D18 3.07809 -0.00002 0.00000 -0.00145 -0.00145 3.07664 D19 -2.18597 0.00004 -0.00036 0.00146 0.00110 -2.18487 D20 0.95354 0.00001 -0.00001 -0.00120 -0.00121 0.95232 D21 2.06967 0.00002 -0.00039 0.00129 0.00090 2.07057 D22 -1.07401 -0.00001 -0.00004 -0.00137 -0.00141 -1.07542 D23 -0.01094 0.00003 -0.00040 0.00295 0.00254 -0.00840 D24 -3.10771 0.00003 -0.00080 0.00223 0.00142 -3.10630 D25 3.11485 0.00002 -0.00010 0.00186 0.00176 3.11662 D26 0.01808 0.00001 -0.00050 0.00114 0.00064 0.01872 D27 -0.04666 -0.00003 -0.00010 -0.00231 -0.00241 -0.04908 D28 3.03709 -0.00001 0.00093 0.00715 0.00806 3.04515 D29 3.05325 -0.00002 0.00027 -0.00165 -0.00137 3.05188 D30 -0.14618 -0.00000 0.00131 0.00781 0.00910 -0.13708 D31 0.01132 -0.00001 -0.00010 -0.00091 -0.00101 0.01031 D32 -3.12832 0.00002 -0.00043 0.00159 0.00116 -3.12716 D33 -3.14110 -0.00003 0.00028 -0.00214 -0.00187 3.14022 D34 0.00245 0.00000 -0.00005 0.00036 0.00030 0.00275 D35 0.04637 0.00001 0.00036 0.00129 0.00165 0.04802 D36 -3.03741 -0.00002 -0.00069 -0.00811 -0.00882 -3.04623 D37 -3.08464 0.00003 -0.00002 0.00249 0.00248 -3.08215 D38 0.11476 0.00000 -0.00106 -0.00691 -0.00798 0.10678 D39 -3.10253 -0.00036 -0.00887 0.00901 0.00012 -3.10240 D40 1.11288 -0.00022 -0.00737 0.01235 0.00499 1.11787 D41 -0.97760 -0.00020 -0.00637 0.00924 0.00285 -0.97475 D42 -1.06145 0.00007 -0.00592 0.01144 0.00550 -1.05595 D43 -3.12923 0.00020 -0.00443 0.01479 0.01037 -3.11886 D44 1.06347 0.00022 -0.00343 0.01167 0.00822 1.07170 D45 1.06884 0.00011 -0.00558 0.01059 0.00501 1.07385 D46 -0.99894 0.00025 -0.00409 0.01393 0.00988 -0.98906 D47 -3.08942 0.00027 -0.00308 0.01082 0.00774 -3.08168 D48 -2.09171 0.00063 0.00932 0.01216 0.02149 -2.07022 D49 2.10463 0.00026 0.00642 0.01323 0.01965 2.12428 D50 0.04053 0.00018 0.00627 0.01375 0.02001 0.06055 D51 -2.83834 0.00060 0.00015 -0.00189 -0.00175 -2.84009 D52 1.41820 0.00049 -0.00042 -0.00171 -0.00212 1.41608 D53 -0.71797 0.00045 0.00016 -0.00174 -0.00158 -0.71955 D54 1.39861 0.00032 0.00039 -0.00045 -0.00007 1.39854 D55 -0.62803 0.00021 -0.00017 -0.00027 -0.00044 -0.62847 D56 -2.76420 0.00017 0.00041 -0.00031 0.00010 -2.76410 D57 -0.71183 0.00005 0.00045 -0.00200 -0.00155 -0.71338 D58 -2.73847 -0.00006 -0.00011 -0.00182 -0.00193 -2.74040 D59 1.40854 -0.00010 0.00046 -0.00185 -0.00139 1.40716 D60 1.67668 -0.00008 -0.00086 0.00970 0.00884 1.68552 D61 -2.50627 0.00011 -0.00094 0.00831 0.00737 -2.49890 D62 -0.44928 0.00029 -0.00159 0.00883 0.00724 -0.44204 D63 -3.10351 0.00005 0.00084 0.00023 0.00106 -3.10245 D64 0.01457 -0.00001 -0.00016 -0.00113 -0.00128 0.01328 D65 0.05349 -0.00005 0.00015 -0.00270 -0.00255 0.05094 D66 -3.11161 -0.00012 -0.00085 -0.00405 -0.00490 -3.11651 D67 -0.00358 -0.00003 -0.00009 -0.00002 -0.00011 -0.00370 D68 3.13350 0.00007 0.00103 0.00133 0.00236 3.13586 D69 3.12584 0.00006 0.00046 0.00229 0.00275 3.12859 D70 -0.02027 0.00015 0.00157 0.00365 0.00522 -0.01505 D71 3.13123 -0.00007 -0.00104 -0.00071 -0.00175 3.12948 D72 0.00452 -0.00018 -0.00170 -0.00354 -0.00524 -0.00072 D73 -2.91197 -0.00011 0.00021 -0.00366 -0.00344 -2.91541 D74 -0.25978 0.00006 -0.00196 0.00413 0.00216 -0.25763 D75 0.25310 -0.00005 0.00121 -0.00231 -0.00109 0.25201 D76 2.90528 0.00012 -0.00096 0.00548 0.00451 2.90979 D77 -0.01576 0.00006 0.00048 0.00166 0.00214 -0.01362 D78 3.10308 0.00000 -0.00048 0.00036 -0.00012 3.10295 D79 -0.00563 0.00001 -0.00001 0.00055 0.00054 -0.00509 D80 3.14152 -0.00011 -0.00138 -0.00113 -0.00251 3.13902 D81 0.02675 -0.00006 -0.00078 -0.00222 -0.00301 0.02375 D82 3.02150 -0.00008 -0.00203 0.00822 0.00619 3.02769 D83 -3.11946 0.00004 0.00035 -0.00082 -0.00047 -3.11993 D84 -0.12472 0.00002 -0.00089 0.00961 0.00872 -0.11599 D85 -2.65273 0.00056 0.00674 -0.01332 -0.00659 -2.65932 D86 1.55397 0.00012 0.00563 -0.01712 -0.01150 1.54247 D87 -0.59403 0.00026 0.00604 -0.01741 -0.01138 -0.60541 D88 -0.53981 -0.00005 0.00354 -0.01475 -0.01121 -0.55102 D89 -2.61630 -0.00049 0.00243 -0.01855 -0.01612 -2.63241 D90 1.51888 -0.00035 0.00284 -0.01884 -0.01600 1.50289 D91 1.49575 0.00025 0.00377 -0.01247 -0.00870 1.48704 D92 -0.58074 -0.00019 0.00266 -0.01627 -0.01361 -0.59435 D93 -2.72874 -0.00005 0.00307 -0.01656 -0.01350 -2.74223 D94 2.38017 -0.00025 -0.00513 0.01752 0.01240 2.39257 D95 0.22880 0.00007 -0.00317 0.02045 0.01728 0.24608 D96 -1.80418 -0.00016 -0.00452 0.01883 0.01430 -1.78988 D97 -2.84747 -0.00001 -0.00056 0.00555 0.00498 -2.84249 D98 1.22219 0.00014 -0.00045 0.00813 0.00768 1.22987 D99 -0.86267 0.00004 -0.00094 0.00745 0.00651 -0.85616 D100 -0.74572 0.00011 0.00002 0.00480 0.00482 -0.74091 D101 -2.95925 0.00026 0.00013 0.00739 0.00752 -2.95173 D102 1.23908 0.00016 -0.00036 0.00671 0.00635 1.24542 D103 1.30221 0.00010 -0.00054 0.00639 0.00585 1.30806 D104 -0.91132 0.00025 -0.00043 0.00897 0.00854 -0.90277 D105 -2.99617 0.00015 -0.00092 0.00829 0.00737 -2.98880 D106 2.78831 0.00019 0.00009 -0.00497 -0.00487 2.78343 D107 0.66256 -0.00023 -0.00089 -0.00450 -0.00539 0.65717 D108 -1.36334 0.00006 -0.00043 -0.00603 -0.00646 -1.36980 D109 0.62744 -0.00004 -0.00248 0.00424 0.00174 0.62918 D110 -1.35364 0.00001 -0.00238 0.00310 0.00072 -1.35293 D111 2.73351 -0.00006 -0.00183 0.00167 -0.00017 2.73334 D112 2.66628 -0.00011 -0.00185 0.00515 0.00329 2.66956 D113 0.68519 -0.00005 -0.00175 0.00401 0.00226 0.68745 D114 -1.51084 -0.00012 -0.00120 0.00258 0.00138 -1.50946 D115 -1.43376 0.00006 -0.00182 0.00776 0.00594 -1.42782 D116 2.86835 0.00012 -0.00172 0.00663 0.00491 2.87325 D117 0.67231 0.00005 -0.00116 0.00520 0.00403 0.67634 D118 -2.74488 -0.00017 0.00052 -0.01051 -0.00998 -2.75485 D119 1.58273 -0.00018 -0.00028 -0.01148 -0.01176 1.57097 D120 -0.59773 -0.00025 -0.00009 -0.01202 -0.01212 -0.60985 D121 0.54972 0.00008 0.00078 -0.00263 -0.00186 0.54786 D122 -1.48609 0.00008 0.00081 -0.00341 -0.00260 -1.48869 D123 2.65384 0.00021 0.00053 -0.00054 -0.00001 2.65383 D124 2.74627 -0.00030 0.00040 -0.00490 -0.00450 2.74177 D125 0.71046 -0.00030 0.00044 -0.00568 -0.00524 0.70522 D126 -1.43279 -0.00017 0.00015 -0.00281 -0.00265 -1.43544 D127 -1.43651 -0.00008 0.00086 -0.00443 -0.00357 -1.44008 D128 2.81087 -0.00008 0.00089 -0.00521 -0.00431 2.80655 D129 0.66762 0.00005 0.00061 -0.00233 -0.00172 0.66589 D130 0.91550 0.00016 -0.00063 0.01217 0.01154 0.92704 D131 -1.14041 0.00023 -0.00041 0.01333 0.01291 -1.12750 D132 3.02225 0.00017 -0.00041 0.01281 0.01240 3.03465 D133 1.55987 -0.00009 -0.00051 0.00753 0.00701 1.56689 D134 -0.51735 0.00003 0.00060 0.00815 0.00874 -0.50861 D135 -2.58968 -0.00008 -0.00055 0.00645 0.00589 -2.58379 D136 -2.72268 0.00002 -0.00064 0.00998 0.00934 -2.71334 D137 1.48329 0.00015 0.00047 0.01061 0.01107 1.49436 D138 -0.58905 0.00004 -0.00068 0.00890 0.00822 -0.58083 D139 -0.57435 -0.00002 -0.00091 0.00930 0.00838 -0.56597 D140 -2.65157 0.00010 0.00020 0.00993 0.01011 -2.64146 D141 1.55927 -0.00001 -0.00095 0.00822 0.00726 1.56654 D142 -0.61653 -0.00007 0.00005 -0.00471 -0.00465 -0.62119 D143 -2.52677 -0.00008 -0.00041 -0.00531 -0.00573 -2.53249 D144 1.60525 -0.00005 -0.00041 -0.00366 -0.00407 1.60118 D145 1.93858 0.00020 0.00001 0.00157 0.00158 1.94016 D146 -0.18837 -0.00011 -0.00128 0.00036 -0.00092 -0.18929 D147 -2.25086 0.00012 -0.00070 0.00250 0.00180 -2.24906 D148 -2.36666 0.00005 -0.00000 0.00036 0.00036 -2.36630 D149 1.78957 -0.00026 -0.00130 -0.00084 -0.00214 1.78743 D150 -0.27291 -0.00003 -0.00071 0.00129 0.00058 -0.27233 D151 -0.18346 0.00011 0.00007 0.00067 0.00074 -0.18272 D152 -2.31041 -0.00020 -0.00123 -0.00054 -0.00177 -2.31217 D153 1.91029 0.00003 -0.00064 0.00159 0.00095 1.91124 D154 -2.97012 -0.00001 0.00076 0.00265 0.00342 -2.96670 D155 1.37174 0.00004 0.00089 0.00204 0.00293 1.37467 D156 -0.81095 -0.00009 0.00101 0.00033 0.00134 -0.80961 D157 -2.26132 0.00018 -0.00265 0.02350 0.02086 -2.24046 D158 1.05892 0.00010 -0.00125 0.01101 0.00977 1.06869 D159 -0.20629 0.00002 -0.00300 0.02267 0.01966 -0.18663 D160 3.11395 -0.00006 -0.00160 0.01017 0.00857 3.12252 D161 1.87306 0.00001 -0.00245 0.02364 0.02118 1.89424 D162 -1.08989 -0.00007 -0.00105 0.01114 0.01009 -1.07980 D163 0.18755 -0.00003 0.00163 -0.01801 -0.01639 0.17116 D164 -1.92930 0.00008 0.00154 -0.01586 -0.01433 -1.94363 D165 2.27593 0.00018 0.00178 -0.01607 -0.01429 2.26164 D166 -1.10158 -0.00000 -0.00311 0.01047 0.00735 -1.09423 D167 1.98030 0.00002 -0.00204 0.02019 0.01815 1.99845 D168 0.99949 -0.00001 -0.00225 0.01071 0.00846 1.00795 D169 -2.20181 0.00001 -0.00117 0.02044 0.01926 -2.18255 D170 3.07647 -0.00000 -0.00248 0.00941 0.00693 3.08340 D171 -0.12484 0.00002 -0.00140 0.01913 0.01773 -0.10710 D172 -0.29347 0.00020 0.00133 0.00237 0.00370 -0.28977 D173 -2.49940 0.00027 0.00064 0.00238 0.00302 -2.49637 D174 1.74393 0.00016 0.00083 0.00204 0.00288 1.74681 D175 -0.00002 -0.00002 -0.00075 0.00014 -0.00061 -0.00063 D176 -3.12207 0.00008 0.00030 0.00325 0.00355 -3.11852 D177 3.13960 -0.00005 -0.00042 -0.00238 -0.00280 3.13680 D178 0.01755 0.00006 0.00063 0.00073 0.00136 0.01891 D179 2.99319 -0.00002 0.00135 -0.00167 -0.00032 2.99287 D180 0.29010 0.00018 -0.00154 0.00931 0.00778 0.29788 D181 -0.16734 -0.00013 0.00034 -0.00469 -0.00435 -0.17170 D182 -2.87044 0.00008 -0.00255 0.00630 0.00375 -2.86669 D183 2.96157 -0.00010 0.00026 0.00598 0.00625 2.96782 D184 0.70006 0.00002 0.00044 0.00647 0.00691 0.70697 D185 -1.17573 0.00028 0.00003 0.00811 0.00814 -1.16759 D186 -0.15492 0.00014 0.00027 0.01057 0.01084 -0.14408 D187 -2.41501 -0.00051 0.00029 0.01074 0.01103 -2.40398 D188 1.99717 0.00097 0.00089 0.01303 0.01392 2.01110 D189 2.47248 -0.00028 0.00043 -0.00648 -0.00604 2.46644 D190 0.24617 -0.00006 0.00086 -0.00572 -0.00486 0.24130 D191 -1.98123 0.00062 0.00146 -0.00498 -0.00353 -1.98476 D192 3.03434 0.00047 0.00025 -0.00327 -0.00302 3.03132 D193 0.79529 -0.00022 -0.00023 -0.00364 -0.00387 0.79142 D194 -1.42374 0.00144 0.00036 -0.00299 -0.00264 -1.42638 D195 2.92299 0.00022 0.00511 -0.00817 -0.00307 2.91992 D196 -1.21658 0.00033 0.00501 -0.00834 -0.00332 -1.21990 D197 1.04418 -0.00043 0.00476 -0.01061 -0.00584 1.03834 D198 -2.45307 -0.00053 -0.00191 -0.00002 -0.00193 -2.45500 D199 -0.25680 0.00013 -0.00119 0.00082 -0.00037 -0.25717 D200 2.02111 -0.00142 -0.00204 -0.00146 -0.00351 2.01761 Item Value Threshold Converged? Maximum Force 0.003658 0.002500 NO RMS Force 0.000364 0.001667 YES Maximum Displacement 0.129667 0.010000 NO RMS Displacement 0.034789 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H29N7O14P2)] Deg. of freedom 213 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.045375 3.928465 -0.203530 2 6 0 -3.353947 1.684417 0.380170 3 6 0 8.281792 1.765732 -1.194773 4 6 0 7.125599 1.368475 -2.083804 5 6 0 5.957985 0.915582 -1.612781 6 6 0 6.729366 1.032979 0.635454 7 6 0 -3.021486 -2.283852 -0.261707 8 6 0 2.238195 -1.856395 -1.677275 9 6 0 -4.426556 3.438434 -0.161739 10 6 0 -4.902330 4.707726 -0.550147 11 6 0 -5.402976 2.496786 0.177134 12 6 0 -4.367190 -1.921801 0.325313 13 6 0 2.613984 -0.831761 -0.630460 14 6 0 -5.388040 -1.456214 -0.722148 15 6 0 2.367004 0.619433 -1.087049 16 6 0 -6.290501 -0.527803 0.117091 17 6 0 3.228873 1.382619 -0.059724 18 6 0 -5.270018 0.117537 1.065169 19 6 0 4.395770 0.380437 0.236711 20 6 0 7.944127 1.493631 0.262244 21 6 0 8.920612 1.709472 1.358151 22 7 0 -4.065333 5.702111 -0.947944 23 7 0 10.159088 2.173629 0.969987 24 7 0 -6.228499 4.934105 -0.555635 25 7 0 -6.731222 2.684153 0.171982 26 7 0 -3.154292 2.914593 -0.029904 27 7 0 -4.697904 1.352968 0.508548 28 7 0 5.704842 0.758850 -0.241671 29 8 0 -6.088378 -2.585447 -1.234356 30 8 0 1.027820 0.996308 -1.193243 31 8 0 -7.167635 -1.312467 0.900183 32 8 0 2.410997 1.562583 1.087049 33 8 0 -0.722147 -2.079017 2.765120 34 8 0 1.012637 -5.247735 -0.332617 35 8 0 8.679057 1.474433 2.542336 36 8 0 -0.595870 -0.651862 0.618866 37 8 0 -0.468411 -3.532134 -1.662123 38 8 0 -4.228237 -0.826324 1.242468 39 8 0 4.016787 -0.867006 -0.358046 40 8 0 -2.155267 -2.758606 0.804072 41 8 0 2.090787 -3.192611 -1.114910 42 8 0 0.369353 -3.083899 0.767202 43 15 0 -0.796255 -2.006735 1.171524 44 15 0 0.651064 -3.732854 -0.715452 45 1 0 -8.107910 4.162925 -0.226204 46 1 0 -2.575879 0.967669 0.604296 47 1 0 9.190011 1.214737 -1.494062 48 1 0 8.530183 2.832176 -1.356133 49 1 0 7.254730 1.440333 -3.159916 50 1 0 5.150077 0.604674 -2.263514 51 1 0 6.532550 0.851439 1.687190 52 1 0 -3.119768 -3.101510 -0.978391 53 1 0 -2.554320 -1.427193 -0.751944 54 1 0 3.028258 -1.945851 -2.425745 55 1 0 1.302809 -1.559259 -2.161324 56 1 0 -4.780940 -2.784836 0.861777 57 1 0 2.041722 -1.011448 0.288269 58 1 0 -4.896062 -0.895066 -1.527205 59 1 0 2.807971 0.755046 -2.083401 60 1 0 -6.833252 0.221915 -0.469592 61 1 0 3.604771 2.339520 -0.440857 62 1 0 -5.727586 0.339373 2.033643 63 1 0 4.477263 0.267609 1.324832 64 1 0 -4.451271 6.632781 -1.017080 65 1 0 -3.079466 5.604964 -0.752048 66 1 0 10.781395 2.449020 1.717049 67 1 0 10.311399 2.589786 0.063686 68 1 0 -6.453367 -2.352683 -2.101972 69 1 0 0.580408 0.795857 -0.349706 70 1 0 -7.391184 -2.085416 0.350004 71 1 0 2.854244 2.172711 1.695307 72 1 0 -1.004575 -2.935344 3.128384 73 1 0 0.337627 -5.846077 -0.693789 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0982721 0.0301943 0.0249145 726 basis functions, 1396 primitive gaussians, 726 cartesian basis functions 173 alpha electrons 173 beta electrons nuclear repulsion energy 6140.1094213449 Hartrees. NAtoms= 73 NActive= 73 NUniq= 73 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 1.94D+04 ExpMxC= 2.91D+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) = -2936.90444617 A.U. after 11 cycles Convg = 0.7058D-08 -V/T = 2.0078 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000598284 RMS 0.000124740 Step number 57 out of a maximum of 421 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.11D+00 RLast= 1.09D-01 DXMaxT set to 3.54D-01 Eigenvalues --- 0.00157 0.00198 0.00297 0.00350 0.00489 Eigenvalues --- 0.00517 0.00591 0.00705 0.00790 0.00971 Eigenvalues --- 0.00994 0.01048 0.01293 0.01374 0.01400 Eigenvalues --- 0.01598 0.01815 0.01840 0.01964 0.02041 Eigenvalues --- 0.02122 0.02194 0.02236 0.02280 0.02336 Eigenvalues --- 0.02341 0.02398 0.02434 0.02543 0.02620 Eigenvalues --- 0.02693 0.02721 0.02811 0.03031 0.03104 Eigenvalues --- 0.03157 0.03239 0.03265 0.03522 0.03662 Eigenvalues --- 0.03774 0.03825 0.04328 0.04428 0.04494 Eigenvalues --- 0.04553 0.04845 0.04922 0.05063 0.05072 Eigenvalues --- 0.05160 0.05359 0.05374 0.05455 0.05569 Eigenvalues --- 0.05627 0.05694 0.05751 0.05842 0.05911 Eigenvalues --- 0.05969 0.06003 0.06291 0.06385 0.06702 Eigenvalues --- 0.07044 0.07083 0.07121 0.07394 0.07677 Eigenvalues --- 0.07970 0.08388 0.08521 0.09201 0.09978 Eigenvalues --- 0.10111 0.10293 0.11139 0.11951 0.12082 Eigenvalues --- 0.13103 0.13641 0.14116 0.14413 0.14874 Eigenvalues --- 0.14945 0.15318 0.15561 0.15829 0.15915 Eigenvalues --- 0.15973 0.15982 0.15995 0.16000 0.16002 Eigenvalues --- 0.16007 0.16014 0.16034 0.16056 0.16098 Eigenvalues --- 0.16118 0.16254 0.16687 0.16981 0.17277 Eigenvalues --- 0.17586 0.17961 0.18058 0.19179 0.19371 Eigenvalues --- 0.19942 0.20624 0.20776 0.21661 0.21958 Eigenvalues --- 0.22006 0.22561 0.23169 0.23421 0.23487 Eigenvalues --- 0.23563 0.23798 0.23874 0.24636 0.24911 Eigenvalues --- 0.24982 0.24990 0.25108 0.25154 0.25162 Eigenvalues --- 0.25566 0.25755 0.26410 0.26605 0.27406 Eigenvalues --- 0.27636 0.28145 0.28478 0.28849 0.30107 Eigenvalues --- 0.31291 0.32499 0.33430 0.33888 0.34079 Eigenvalues --- 0.34172 0.34202 0.34229 0.34274 0.34306 Eigenvalues --- 0.34332 0.34349 0.34458 0.34504 0.34600 Eigenvalues --- 0.34648 0.34785 0.34986 0.37131 0.37527 Eigenvalues --- 0.38492 0.38713 0.39550 0.40157 0.40556 Eigenvalues --- 0.40813 0.41541 0.41697 0.42531 0.43247 Eigenvalues --- 0.43599 0.44099 0.44512 0.48391 0.48403 Eigenvalues --- 0.49241 0.49550 0.50182 0.50828 0.50957 Eigenvalues --- 0.51176 0.51256 0.51437 0.51536 0.52242 Eigenvalues --- 0.52895 0.53176 0.53658 0.55225 0.55577 Eigenvalues --- 0.55924 0.56094 0.56791 0.57137 0.57637 Eigenvalues --- 0.61015 0.61154 0.61165 0.63314 0.64839 Eigenvalues --- 0.69247 0.71643 0.76820 0.78399 0.87216 Eigenvalues --- 0.91090 0.94425 0.95277 0.96143 0.99174 Eigenvalues --- 0.99401 1.00291 1.236581000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: -0.133 < 0.500 Cut down GDIIS permanently because of the cosine check. E 8 DIIS coeff's: 1.02761 0.22044 -0.09055 -0.16463 0.03150 DIIS coeff's: -0.02436 Cosine: 0.940 > 0.500 Length: 0.910 GDIIS step was calculated using 6 of the last 57 vectors. Iteration 1 RMS(Cart)= 0.04143716 RMS(Int)= 0.00010666 Iteration 2 RMS(Cart)= 0.00044474 RMS(Int)= 0.00000497 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000497 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.53715 -0.00008 -0.00001 -0.00014 -0.00015 2.53700 R2 2.52688 0.00004 0.00001 0.00004 0.00006 2.52693 R3 2.05665 -0.00007 0.00009 -0.00011 -0.00003 2.05662 R4 2.47933 -0.00009 -0.00004 -0.00022 -0.00026 2.47907 R5 2.62703 0.00006 0.00044 0.00066 0.00109 2.62813 R6 2.04348 -0.00000 0.00024 0.00007 0.00031 2.04380 R7 2.85653 -0.00002 -0.00004 -0.00009 -0.00013 2.85640 R8 2.87273 -0.00010 0.00004 -0.00024 -0.00020 2.87252 R9 2.08559 -0.00001 0.00002 -0.00006 -0.00004 2.08555 R10 2.09158 -0.00001 -0.00005 -0.00001 -0.00006 2.09152 R11 2.52849 -0.00001 -0.00007 -0.00005 -0.00012 2.52837 R12 2.05264 -0.00011 0.00011 -0.00017 -0.00006 2.05258 R13 2.65141 -0.00005 0.00044 -0.00020 0.00024 2.65165 R14 2.04652 -0.00005 0.00016 -0.00007 0.00009 2.04662 R15 2.55437 0.00000 -0.00014 0.00012 -0.00002 2.55435 R16 2.60079 0.00016 0.00016 0.00017 0.00033 2.60112 R17 2.05089 -0.00013 0.00009 -0.00020 -0.00011 2.05078 R18 2.85755 0.00036 -0.00024 0.00085 0.00061 2.85815 R19 2.74603 -0.00004 -0.00065 -0.00068 -0.00133 2.74471 R20 2.06306 0.00006 -0.00002 0.00019 0.00016 2.06322 R21 2.06356 -0.00004 -0.00008 -0.00011 -0.00019 2.06337 R22 2.85775 -0.00014 0.00016 -0.00038 -0.00022 2.85753 R23 2.75373 0.00025 0.00033 0.00059 0.00092 2.75464 R24 2.06354 0.00002 -0.00004 0.00005 0.00000 2.06354 R25 2.06797 -0.00008 0.00002 -0.00021 -0.00018 2.06779 R26 2.66466 0.00001 0.00001 -0.00001 -0.00000 2.66466 R27 2.64219 0.00005 -0.00004 -0.00001 -0.00005 2.64214 R28 2.61196 -0.00003 -0.00005 0.00001 -0.00005 2.61191 R29 2.56864 -0.00018 -0.00028 -0.00042 -0.00069 2.56795 R30 2.54237 0.00005 0.00009 0.00013 0.00022 2.54259 R31 2.53489 0.00015 0.00002 0.00014 0.00016 2.53505 R32 2.61526 0.00002 0.00005 0.00016 0.00021 2.61547 R33 2.90064 0.00011 -0.00019 0.00038 0.00019 2.90084 R34 2.71263 -0.00016 -0.00047 -0.00065 -0.00112 2.71151 R35 2.07338 -0.00001 0.00009 0.00020 0.00029 2.07367 R36 2.91253 -0.00023 0.00026 -0.00063 -0.00037 2.91216 R37 2.70126 -0.00013 -0.00022 -0.00017 -0.00039 2.70087 R38 2.07340 -0.00005 0.00006 0.00001 0.00007 2.07346 R39 2.91576 -0.00003 -0.00019 -0.00049 -0.00067 2.91509 R40 2.69112 -0.00017 0.00023 -0.00051 -0.00028 2.69084 R41 2.07444 0.00010 -0.00006 0.00038 0.00032 2.07476 R42 2.91574 0.00005 0.00011 0.00002 0.00013 2.91587 R43 2.63664 -0.00016 0.00016 -0.00020 -0.00004 2.63661 R44 2.07488 -0.00011 -0.00008 -0.00018 -0.00026 2.07462 R45 2.90102 0.00009 0.00008 -0.00009 -0.00001 2.90102 R46 2.67134 0.00035 -0.00013 0.00070 0.00056 2.67190 R47 2.07083 0.00003 -0.00011 0.00026 0.00015 2.07098 R48 2.96024 -0.00027 -0.00000 -0.00115 -0.00116 2.95908 R49 2.68341 0.00015 0.00031 0.00040 0.00071 2.68412 R50 2.07201 -0.00001 -0.00002 -0.00009 -0.00011 2.07189 R51 2.77952 0.00016 -0.00050 0.00028 -0.00023 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0.00123 0.00163 3.10459 D79 -0.00509 -0.00001 0.00030 -0.00057 -0.00027 -0.00536 D80 3.13902 0.00001 -0.00048 0.00086 0.00038 3.13940 D81 0.02375 0.00001 -0.00088 0.00047 -0.00041 0.02334 D82 3.02769 -0.00002 -0.00017 0.00094 0.00076 3.02845 D83 -3.11993 -0.00000 -0.00023 -0.00072 -0.00095 -3.12089 D84 -0.11599 -0.00003 0.00048 -0.00026 0.00022 -0.11577 D85 -2.65932 0.00019 0.00060 0.00124 0.00184 -2.65748 D86 1.54247 0.00016 0.00016 0.00011 0.00027 1.54274 D87 -0.60541 0.00014 -0.00012 0.00082 0.00070 -0.60472 D88 -0.55102 0.00004 0.00090 0.00056 0.00146 -0.54956 D89 -2.63241 0.00002 0.00045 -0.00056 -0.00011 -2.63252 D90 1.50289 -0.00001 0.00017 0.00014 0.00032 1.50321 D91 1.48704 0.00004 0.00074 0.00109 0.00183 1.48888 D92 -0.59435 0.00002 0.00030 -0.00004 0.00026 -0.59408 D93 -2.74223 -0.00001 0.00002 0.00067 0.00069 -2.74154 D94 2.39257 -0.00002 -0.00191 -0.00383 -0.00573 2.38684 D95 0.24608 -0.00008 -0.00230 -0.00315 -0.00545 0.24063 D96 -1.78988 -0.00003 -0.00257 -0.00383 -0.00640 -1.79628 D97 -2.84249 -0.00006 0.00080 -0.00098 -0.00017 -2.84266 D98 1.22987 -0.00010 0.00120 -0.00063 0.00057 1.23044 D99 -0.85616 0.00002 0.00145 0.00018 0.00162 -0.85454 D100 -0.74091 -0.00003 0.00048 0.00012 0.00060 -0.74030 D101 -2.95173 -0.00006 0.00088 0.00047 0.00135 -2.95039 D102 1.24542 0.00005 0.00113 0.00127 0.00240 1.24782 D103 1.30806 0.00003 0.00053 0.00048 0.00100 1.30906 D104 -0.90277 -0.00001 0.00092 0.00082 0.00174 -0.90103 D105 -2.98880 0.00011 0.00118 0.00163 0.00280 -2.98600 D106 2.78343 0.00008 0.00206 -0.00235 -0.00029 2.78314 D107 0.65717 0.00002 0.00272 -0.00383 -0.00112 0.65605 D108 -1.36980 0.00001 0.00252 -0.00412 -0.00160 -1.37140 D109 0.62918 -0.00002 0.00057 0.00186 0.00243 0.63161 D110 -1.35293 -0.00010 0.00079 0.00154 0.00234 -1.35059 D111 2.73334 -0.00006 0.00115 0.00063 0.00177 2.73511 D112 2.66956 0.00005 0.00090 0.00226 0.00316 2.67273 D113 0.68745 -0.00003 0.00112 0.00195 0.00307 0.69052 D114 -1.50946 0.00001 0.00147 0.00103 0.00250 -1.50696 D115 -1.42782 0.00005 0.00077 0.00258 0.00335 -1.42447 D116 2.87325 -0.00003 0.00099 0.00227 0.00326 2.87651 D117 0.67634 0.00001 0.00135 0.00135 0.00269 0.67903 D118 -2.75485 -0.00016 0.00153 -0.01965 -0.01812 -2.77297 D119 1.57097 -0.00016 0.00136 -0.02028 -0.01892 1.55205 D120 -0.60985 -0.00016 0.00185 -0.02061 -0.01876 -0.62861 D121 0.54786 0.00003 -0.00316 0.00333 0.00016 0.54802 D122 -1.48869 0.00011 -0.00305 0.00337 0.00031 -1.48838 D123 2.65383 0.00009 -0.00237 0.00400 0.00162 2.65545 D124 2.74177 -0.00009 -0.00290 0.00225 -0.00065 2.74112 D125 0.70522 -0.00002 -0.00280 0.00229 -0.00050 0.70472 D126 -1.43544 -0.00003 -0.00212 0.00293 0.00081 -1.43464 D127 -1.44008 -0.00010 -0.00312 0.00210 -0.00103 -1.44111 D128 2.80655 -0.00002 -0.00302 0.00214 -0.00088 2.80567 D129 0.66589 -0.00004 -0.00234 0.00277 0.00043 0.66632 D130 0.92704 -0.00000 0.00390 0.00356 0.00745 0.93448 D131 -1.12750 0.00009 0.00365 0.00475 0.00840 -1.11909 D132 3.03465 0.00001 0.00351 0.00389 0.00740 3.04205 D133 1.56689 -0.00008 -0.00387 -0.00268 -0.00654 1.56034 D134 -0.50861 -0.00004 -0.00199 -0.00359 -0.00557 -0.51418 D135 -2.58379 0.00000 -0.00162 -0.00195 -0.00357 -2.58736 D136 -2.71334 -0.00014 -0.00402 -0.00261 -0.00664 -2.71997 D137 1.49436 -0.00010 -0.00214 -0.00352 -0.00566 1.48869 D138 -0.58083 -0.00006 -0.00178 -0.00188 -0.00366 -0.58449 D139 -0.56597 -0.00002 -0.00411 -0.00122 -0.00533 -0.57130 D140 -2.64146 0.00002 -0.00223 -0.00213 -0.00436 -2.64582 D141 1.56654 0.00006 -0.00186 -0.00049 -0.00236 1.56418 D142 -0.62119 0.00002 -0.00188 0.00135 -0.00053 -0.62171 D143 -2.53249 -0.00002 -0.00157 0.00175 0.00018 -2.53231 D144 1.60118 -0.00008 -0.00202 0.00124 -0.00078 1.60040 D145 1.94016 0.00002 0.00506 -0.00590 -0.00084 1.93932 D146 -0.18929 -0.00004 0.00487 -0.00580 -0.00093 -0.19022 D147 -2.24906 -0.00004 0.00565 -0.00646 -0.00081 -2.24986 D148 -2.36630 0.00006 0.00459 -0.00604 -0.00144 -2.36774 D149 1.78743 0.00000 0.00441 -0.00594 -0.00153 1.78590 D150 -0.27233 -0.00000 0.00519 -0.00660 -0.00141 -0.27374 D151 -0.18272 0.00001 0.00442 -0.00626 -0.00184 -0.18456 D152 -2.31217 -0.00005 0.00424 -0.00616 -0.00192 -2.31410 D153 1.91124 -0.00005 0.00502 -0.00683 -0.00181 1.90944 D154 -2.96670 -0.00001 -0.00086 -0.00155 -0.00242 -2.96912 D155 1.37467 -0.00005 -0.00113 -0.00152 -0.00264 1.37203 D156 -0.80961 -0.00002 -0.00128 -0.00185 -0.00313 -0.81274 D157 -2.24046 0.00004 -0.00050 -0.00751 -0.00801 -2.24847 D158 1.06869 0.00002 -0.00138 -0.00839 -0.00976 1.05893 D159 -0.18663 0.00007 -0.00168 -0.00742 -0.00910 -0.19573 D160 3.12252 0.00005 -0.00256 -0.00830 -0.01085 3.11166 D161 1.89424 -0.00007 -0.00257 -0.00856 -0.01113 1.88310 D162 -1.07980 -0.00010 -0.00345 -0.00944 -0.01289 -1.09269 D163 0.17116 0.00006 0.00273 0.00423 0.00696 0.17812 D164 -1.94363 -0.00025 0.00323 0.00315 0.00637 -1.93726 D165 2.26164 -0.00002 0.00319 0.00366 0.00685 2.26848 D166 -1.09423 0.00000 0.01275 -0.00335 0.00941 -1.08482 D167 1.99845 0.00003 0.01102 0.00229 0.01331 2.01177 D168 1.00795 -0.00003 0.01284 -0.00383 0.00899 1.01695 D169 -2.18255 -0.00000 0.01110 0.00181 0.01290 -2.16965 D170 3.08340 -0.00001 0.01257 -0.00405 0.00852 3.09192 D171 -0.10710 0.00002 0.01083 0.00159 0.01242 -0.09468 D172 -0.28977 0.00005 -0.00481 0.00618 0.00138 -0.28839 D173 -2.49637 0.00017 -0.00509 0.00747 0.00238 -2.49400 D174 1.74681 0.00014 -0.00545 0.00804 0.00259 1.74939 D175 -0.00063 0.00005 -0.00058 0.00173 0.00115 0.00052 D176 -3.11852 -0.00003 0.00012 -0.00020 -0.00008 -3.11860 D177 3.13680 0.00004 -0.00103 0.00102 -0.00001 3.13679 D178 0.01891 -0.00003 -0.00034 -0.00091 -0.00125 0.01766 D179 2.99287 -0.00011 0.00084 -0.00343 -0.00259 2.99028 D180 0.29788 0.00010 -0.00067 0.00477 0.00410 0.30197 D181 -0.17170 -0.00003 0.00016 -0.00156 -0.00139 -0.17309 D182 -2.86669 0.00017 -0.00135 0.00664 0.00529 -2.86139 D183 2.96782 -0.00003 0.00103 0.00171 0.00274 2.97056 D184 0.70697 -0.00001 -0.00020 0.00140 0.00120 0.70817 D185 -1.16759 0.00029 0.00080 0.00316 0.00397 -1.16362 D186 -0.14408 0.00034 0.00454 0.00650 0.01104 -0.13305 D187 -2.40398 0.00003 0.00436 0.00508 0.00944 -2.39453 D188 2.01110 0.00021 0.00529 0.00656 0.01185 2.02295 D189 2.46644 -0.00023 -0.00667 -0.00663 -0.01330 2.45314 D190 0.24130 -0.00013 -0.00791 -0.00609 -0.01400 0.22730 D191 -1.98476 -0.00010 -0.00719 -0.00610 -0.01329 -1.99804 D192 3.03132 0.00013 -0.00011 0.00065 0.00054 3.03186 D193 0.79142 -0.00006 0.00014 -0.00019 -0.00006 0.79136 D194 -1.42638 0.00017 0.00026 0.00014 0.00040 -1.42598 D195 2.91992 0.00013 -0.00292 -0.00429 -0.00721 2.91271 D196 -1.21990 0.00016 -0.00255 -0.00478 -0.00733 -1.22723 D197 1.03834 -0.00003 -0.00268 -0.00548 -0.00816 1.03018 D198 -2.45500 0.00010 0.00936 0.00560 0.01496 -2.44004 D199 -0.25717 0.00003 0.00929 0.00528 0.01456 -0.24260 D200 2.01761 -0.00000 0.00894 0.00524 0.01418 2.03179 Item Value Threshold Converged? Maximum Force 0.000598 0.002500 YES RMS Force 0.000125 0.001667 YES Maximum Displacement 0.220043 0.010000 NO RMS Displacement 0.041444 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H29N7O14P2)] Deg. of freedom 213 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.937105 3.987304 -0.210228 2 6 0 -3.296166 1.664812 0.387578 3 6 0 8.258628 1.753390 -1.180466 4 6 0 7.097990 1.376157 -2.072308 5 6 0 5.928973 0.923064 -1.605151 6 6 0 6.706123 1.004353 0.642952 7 6 0 -3.055346 -2.296384 -0.271511 8 6 0 2.212853 -1.858407 -1.688601 9 6 0 -4.330076 3.438673 -0.164413 10 6 0 -4.777070 4.715692 -0.561577 11 6 0 -5.327218 2.521195 0.180260 12 6 0 -4.388885 -1.912802 0.330240 13 6 0 2.587688 -0.839023 -0.636499 14 6 0 -5.411112 -1.424245 -0.705502 15 6 0 2.342375 0.614419 -1.086126 16 6 0 -6.286854 -0.481598 0.145437 17 6 0 3.203273 1.371427 -0.053327 18 6 0 -5.243208 0.142938 1.082161 19 6 0 4.368858 0.367741 0.239918 20 6 0 7.922550 1.463494 0.273369 21 6 0 8.903248 1.658007 1.369535 22 7 0 -3.917913 5.688573 -0.964024 23 7 0 10.143284 2.120761 0.984422 24 7 0 -6.097912 4.971884 -0.569011 25 7 0 -6.650950 2.738635 0.173218 26 7 0 -3.069606 2.888022 -0.028863 27 7 0 -4.647632 1.363955 0.518702 28 7 0 5.677811 0.748893 -0.235650 29 8 0 -6.136759 -2.538150 -1.215628 30 8 0 1.003500 0.992541 -1.191529 31 8 0 -7.169159 -1.251904 0.937463 32 8 0 2.382830 1.545172 1.093036 33 8 0 -0.756571 -2.087513 2.751132 34 8 0 0.973030 -5.249195 -0.352505 35 8 0 8.663368 1.408525 2.551041 36 8 0 -0.639043 -0.655670 0.607685 37 8 0 -0.498160 -3.524172 -1.679684 38 8 0 -4.221025 -0.824526 1.250203 39 8 0 3.989614 -0.877170 -0.361052 40 8 0 -2.181331 -2.776913 0.784310 41 8 0 2.062469 -3.196316 -1.129799 42 8 0 0.343105 -3.082236 0.751290 43 15 0 -0.829694 -2.013327 1.156927 44 15 0 0.620148 -3.731487 -0.733207 45 1 0 -7.994147 4.245120 -0.235326 46 1 0 -2.534312 0.931605 0.614943 47 1 0 9.162374 1.200357 -1.489306 48 1 0 8.513951 2.820195 -1.327805 49 1 0 7.225061 1.462678 -3.147553 50 1 0 5.117988 0.625832 -2.258522 51 1 0 6.510698 0.808652 1.692343 52 1 0 -3.174256 -3.117094 -0.981683 53 1 0 -2.584542 -1.449411 -0.774697 54 1 0 3.003552 -1.946402 -2.436576 55 1 0 1.278363 -1.558068 -2.172185 56 1 0 -4.812395 -2.770817 0.867456 57 1 0 2.013065 -1.023399 0.279866 58 1 0 -4.916096 -0.869053 -1.513053 59 1 0 2.783096 0.754996 -2.081745 60 1 0 -6.822039 0.278999 -0.434301 61 1 0 3.579336 2.330746 -0.427993 62 1 0 -5.684534 0.375028 2.055645 63 1 0 4.450078 0.249024 1.327317 64 1 0 -4.282568 6.627018 -1.041498 65 1 0 -2.934182 5.569715 -0.769957 66 1 0 10.767719 2.383830 1.734126 67 1 0 10.293857 2.552089 0.084953 68 1 0 -6.519274 -2.288914 -2.071192 69 1 0 0.558091 0.794035 -0.346625 70 1 0 -7.414060 -2.019882 0.389427 71 1 0 2.826100 2.149932 1.706642 72 1 0 -1.030690 -2.947775 3.111476 73 1 0 0.299301 -5.842899 -0.723676 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0983273 0.0305034 0.0251338 726 basis functions, 1396 primitive gaussians, 726 cartesian basis functions 173 alpha electrons 173 beta electrons nuclear repulsion energy 6151.5710189382 Hartrees. NAtoms= 73 NActive= 73 NUniq= 73 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 1.94D+04 ExpMxC= 2.91D+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) = -2936.90447778 A.U. after 11 cycles Convg = 0.6064D-08 -V/T = 2.0078 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000683616 RMS 0.000109868 Step number 58 out of a maximum of 421 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 8.82D-01 RLast= 1.01D-01 DXMaxT set to 3.54D-01 Eigenvalues --- 0.00151 0.00202 0.00309 0.00362 0.00493 Eigenvalues --- 0.00529 0.00614 0.00718 0.00749 0.00973 Eigenvalues --- 0.00996 0.01038 0.01222 0.01309 0.01376 Eigenvalues --- 0.01562 0.01814 0.01839 0.01955 0.02022 Eigenvalues --- 0.02120 0.02194 0.02236 0.02280 0.02336 Eigenvalues --- 0.02341 0.02399 0.02437 0.02536 0.02621 Eigenvalues --- 0.02692 0.02720 0.02811 0.03052 0.03102 Eigenvalues --- 0.03157 0.03227 0.03260 0.03524 0.03655 Eigenvalues --- 0.03755 0.03830 0.04302 0.04368 0.04489 Eigenvalues --- 0.04565 0.04847 0.04912 0.05062 0.05068 Eigenvalues --- 0.05162 0.05343 0.05361 0.05455 0.05581 Eigenvalues --- 0.05633 0.05698 0.05745 0.05846 0.05936 Eigenvalues --- 0.05974 0.06001 0.06293 0.06392 0.06689 Eigenvalues --- 0.07061 0.07116 0.07168 0.07382 0.07783 Eigenvalues --- 0.08059 0.08419 0.08571 0.09208 0.09980 Eigenvalues --- 0.10129 0.10413 0.11140 0.11978 0.12075 Eigenvalues --- 0.13131 0.13640 0.14092 0.14404 0.14801 Eigenvalues --- 0.15037 0.15356 0.15630 0.15866 0.15918 Eigenvalues --- 0.15946 0.15984 0.15995 0.16000 0.16002 Eigenvalues --- 0.16005 0.16015 0.16035 0.16053 0.16097 Eigenvalues --- 0.16127 0.16259 0.16676 0.16928 0.17263 Eigenvalues --- 0.17560 0.17987 0.18352 0.19250 0.19406 Eigenvalues --- 0.20009 0.20701 0.20735 0.21638 0.21916 Eigenvalues --- 0.22011 0.22547 0.23179 0.23373 0.23502 Eigenvalues --- 0.23590 0.23808 0.24018 0.24806 0.24909 Eigenvalues --- 0.24986 0.24999 0.25086 0.25161 0.25192 Eigenvalues --- 0.25544 0.25780 0.26338 0.26600 0.27468 Eigenvalues --- 0.27739 0.28144 0.28611 0.29129 0.29999 Eigenvalues --- 0.31622 0.32337 0.33883 0.34076 0.34153 Eigenvalues --- 0.34199 0.34226 0.34240 0.34268 0.34294 Eigenvalues --- 0.34342 0.34368 0.34498 0.34535 0.34622 Eigenvalues --- 0.34672 0.34858 0.36735 0.37129 0.37565 Eigenvalues --- 0.38483 0.39547 0.40010 0.40265 0.40669 Eigenvalues --- 0.40800 0.41531 0.41833 0.42694 0.43247 Eigenvalues --- 0.43472 0.44194 0.44533 0.48387 0.48403 Eigenvalues --- 0.49223 0.49561 0.50211 0.50825 0.50971 Eigenvalues --- 0.51180 0.51256 0.51438 0.51533 0.52218 Eigenvalues --- 0.52908 0.53176 0.53601 0.55209 0.55595 Eigenvalues --- 0.55953 0.56054 0.56835 0.57289 0.58074 Eigenvalues --- 0.61014 0.61154 0.61165 0.63327 0.64845 Eigenvalues --- 0.69422 0.71668 0.76820 0.78399 0.86359 Eigenvalues --- 0.91245 0.94887 0.95271 0.96137 0.99183 Eigenvalues --- 0.99459 1.00261 1.267261000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 DIIS coeff's: 1.09041 0.07639 -0.20042 0.02141 0.09839 DIIS coeff's: -0.02744 -0.05874 Cosine: 0.890 > 0.500 Length: 1.065 GDIIS step was calculated using 7 of the last 7 vectors. Iteration 1 RMS(Cart)= 0.02050109 RMS(Int)= 0.00004669 Iteration 2 RMS(Cart)= 0.00012096 RMS(Int)= 0.00000452 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000452 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.53700 -0.00006 -0.00004 -0.00005 -0.00009 2.53691 R2 2.52693 0.00001 -0.00001 0.00002 0.00001 2.52695 R3 2.05662 -0.00006 -0.00001 -0.00005 -0.00006 2.05656 R4 2.47907 0.00006 -0.00002 0.00002 0.00000 2.47907 R5 2.62813 -0.00009 0.00033 -0.00008 0.00025 2.62838 R6 2.04380 -0.00011 0.00011 -0.00009 0.00002 2.04381 R7 2.85640 -0.00001 -0.00003 0.00001 -0.00002 2.85638 R8 2.87252 -0.00005 -0.00005 -0.00014 -0.00019 2.87234 R9 2.08555 -0.00000 0.00000 -0.00000 -0.00000 2.08555 R10 2.09152 0.00000 -0.00002 -0.00002 -0.00004 2.09148 R11 2.52837 0.00004 -0.00003 -0.00000 -0.00004 2.52834 R12 2.05258 -0.00009 -0.00000 -0.00006 -0.00006 2.05252 R13 2.65165 -0.00009 0.00009 0.00005 0.00014 2.65179 R14 2.04662 -0.00007 0.00004 -0.00002 0.00002 2.04664 R15 2.55435 -0.00001 -0.00001 -0.00001 -0.00002 2.55432 R16 2.60112 0.00008 0.00006 0.00013 0.00019 2.60131 R17 2.05078 -0.00009 -0.00002 -0.00008 -0.00010 2.05067 R18 2.85815 0.00064 0.00010 0.00119 0.00129 2.85944 R19 2.74471 0.00039 -0.00045 -0.00002 -0.00048 2.74423 R20 2.06322 0.00001 0.00008 0.00013 0.00021 2.06343 R21 2.06337 -0.00000 -0.00007 -0.00005 -0.00012 2.06325 R22 2.85753 -0.00002 0.00005 0.00004 0.00009 2.85762 R23 2.75464 0.00025 0.00022 0.00062 0.00084 2.75548 R24 2.06354 -0.00001 -0.00001 -0.00002 -0.00004 2.06350 R25 2.06779 -0.00001 -0.00001 -0.00006 -0.00007 2.06772 R26 2.66466 -0.00003 -0.00001 -0.00005 -0.00006 2.66460 R27 2.64214 -0.00000 -0.00007 -0.00002 -0.00009 2.64205 R28 2.61191 -0.00005 0.00002 0.00001 0.00003 2.61194 R29 2.56795 0.00001 -0.00011 -0.00036 -0.00047 2.56748 R30 2.54259 -0.00000 0.00003 0.00010 0.00013 2.54272 R31 2.53505 0.00016 0.00000 0.00020 0.00020 2.53525 R32 2.61547 0.00002 0.00009 -0.00021 -0.00012 2.61535 R33 2.90084 0.00017 -0.00006 0.00028 0.00022 2.90106 R34 2.71151 0.00023 -0.00043 0.00007 -0.00036 2.71115 R35 2.07367 -0.00009 0.00016 -0.00014 0.00002 2.07368 R36 2.91216 -0.00010 -0.00009 -0.00046 -0.00055 2.91161 R37 2.70087 -0.00004 -0.00012 -0.00027 -0.00038 2.70048 R38 2.07346 -0.00006 -0.00004 -0.00001 -0.00004 2.07342 R39 2.91509 0.00011 -0.00000 0.00041 0.00041 2.91549 R40 2.69084 -0.00016 -0.00003 -0.00032 -0.00034 2.69049 R41 2.07476 0.00004 0.00005 0.00019 0.00024 2.07500 R42 2.91587 -0.00001 0.00007 -0.00003 0.00004 2.91590 R43 2.63661 -0.00003 0.00017 0.00015 0.00032 2.63693 R44 2.07462 -0.00004 -0.00002 -0.00019 -0.00021 2.07441 R45 2.90102 -0.00012 -0.00002 -0.00039 -0.00041 2.90060 R46 2.67190 0.00009 -0.00006 -0.00023 -0.00029 2.67161 R47 2.07098 -0.00000 0.00008 0.00006 0.00013 2.07111 R48 2.95908 -0.00014 -0.00027 -0.00061 -0.00088 2.95820 R49 2.68412 0.00003 0.00020 0.00026 0.00046 2.68458 R50 2.07189 0.00001 -0.00005 0.00001 -0.00004 2.07186 R51 2.77930 0.00022 -0.00021 0.00016 -0.00005 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0.00023 0.00031 -0.00505 D80 3.13940 0.00002 0.00013 -0.00113 -0.00101 3.13839 D81 0.02334 0.00002 0.00006 -0.00135 -0.00129 0.02205 D82 3.02845 0.00003 0.00040 0.00121 0.00161 3.03006 D83 -3.12089 0.00001 0.00002 -0.00022 -0.00020 -3.12108 D84 -0.11577 0.00001 0.00035 0.00235 0.00270 -0.11307 D85 -2.65748 -0.00002 -0.00009 -0.00067 -0.00076 -2.65824 D86 1.54274 0.00008 -0.00049 -0.00029 -0.00078 1.54196 D87 -0.60472 0.00003 -0.00028 -0.00079 -0.00107 -0.60579 D88 -0.54956 0.00005 -0.00015 -0.00134 -0.00149 -0.55105 D89 -2.63252 0.00015 -0.00055 -0.00096 -0.00151 -2.63403 D90 1.50321 0.00011 -0.00034 -0.00146 -0.00180 1.50141 D91 1.48888 -0.00005 0.00008 -0.00166 -0.00158 1.48729 D92 -0.59408 0.00005 -0.00033 -0.00127 -0.00161 -0.59569 D93 -2.74154 0.00001 -0.00012 -0.00177 -0.00190 -2.74344 D94 2.38684 0.00025 0.00018 0.00283 0.00301 2.38985 D95 0.24063 -0.00001 0.00012 0.00189 0.00201 0.24264 D96 -1.79628 0.00018 -0.00009 0.00256 0.00248 -1.79380 D97 -2.84266 -0.00009 -0.00023 -0.00147 -0.00170 -2.84437 D98 1.23044 -0.00015 0.00027 -0.00132 -0.00106 1.22938 D99 -0.85454 -0.00007 0.00023 -0.00108 -0.00084 -0.85538 D100 -0.74030 -0.00001 0.00005 0.00020 0.00025 -0.74005 D101 -2.95039 -0.00006 0.00055 0.00035 0.00090 -2.94949 D102 1.24782 0.00002 0.00051 0.00060 0.00111 1.24893 D103 1.30906 0.00001 0.00012 0.00029 0.00041 1.30946 D104 -0.90103 -0.00005 0.00062 0.00043 0.00105 -0.89997 D105 -2.98600 0.00003 0.00059 0.00068 0.00127 -2.98474 D106 2.78314 -0.00003 0.00062 0.00054 0.00116 2.78430 D107 0.65605 0.00001 0.00027 -0.00044 -0.00017 0.65588 D108 -1.37140 -0.00001 0.00026 0.00041 0.00066 -1.37074 D109 0.63161 0.00006 0.00013 0.00067 0.00079 0.63240 D110 -1.35059 0.00002 -0.00003 0.00057 0.00054 -1.35005 D111 2.73511 0.00005 -0.00033 0.00104 0.00070 2.73581 D112 2.67273 0.00005 0.00008 0.00102 0.00109 2.67382 D113 0.69052 0.00001 -0.00008 0.00092 0.00084 0.69136 D114 -1.50696 0.00004 -0.00039 0.00139 0.00100 -1.50596 D115 -1.42447 0.00005 0.00021 0.00147 0.00168 -1.42279 D116 2.87651 0.00001 0.00006 0.00137 0.00143 2.87794 D117 0.67903 0.00004 -0.00025 0.00184 0.00159 0.68062 D118 -2.77297 -0.00015 -0.00378 -0.00579 -0.00957 -2.78255 D119 1.55205 -0.00007 -0.00397 -0.00524 -0.00921 1.54284 D120 -0.62861 -0.00011 -0.00401 -0.00577 -0.00978 -0.63839 D121 0.54802 0.00002 -0.00028 -0.00002 -0.00030 0.54773 D122 -1.48838 0.00006 -0.00041 0.00001 -0.00041 -1.48879 D123 2.65545 0.00002 0.00012 -0.00004 0.00008 2.65553 D124 2.74112 -0.00001 -0.00080 -0.00079 -0.00159 2.73953 D125 0.70472 0.00003 -0.00094 -0.00077 -0.00170 0.70301 D126 -1.43464 -0.00001 -0.00040 -0.00081 -0.00122 -1.43585 D127 -1.44111 -0.00004 -0.00067 -0.00109 -0.00176 -1.44287 D128 2.80567 0.00000 -0.00081 -0.00107 -0.00187 2.80380 D129 0.66632 -0.00004 -0.00027 -0.00111 -0.00139 0.66494 D130 0.93448 0.00002 0.00451 0.00525 0.00976 0.94424 D131 -1.11909 0.00005 0.00496 0.00582 0.01078 -1.10831 D132 3.04205 0.00003 0.00466 0.00582 0.01049 3.05254 D133 1.56034 0.00025 0.00062 -0.00011 0.00051 1.56085 D134 -0.51418 -0.00004 0.00003 0.00033 0.00036 -0.51382 D135 -2.58736 0.00007 0.00051 0.00015 0.00066 -2.58669 D136 -2.71997 0.00016 0.00090 -0.00045 0.00046 -2.71952 D137 1.48869 -0.00014 0.00031 -0.00000 0.00031 1.48900 D138 -0.58449 -0.00002 0.00080 -0.00019 0.00061 -0.58388 D139 -0.57130 0.00017 0.00095 -0.00039 0.00056 -0.57074 D140 -2.64582 -0.00012 0.00036 0.00005 0.00041 -2.64541 D141 1.56418 -0.00001 0.00085 -0.00014 0.00072 1.56490 D142 -0.62171 0.00005 0.00024 -0.00107 -0.00084 -0.62256 D143 -2.53231 -0.00005 0.00011 -0.00126 -0.00115 -2.53346 D144 1.60040 0.00003 0.00036 -0.00145 -0.00110 1.59931 D145 1.93932 0.00003 0.00071 -0.00018 0.00053 1.93985 D146 -0.19022 -0.00002 0.00045 -0.00032 0.00014 -0.19008 D147 -2.24986 -0.00003 0.00077 -0.00059 0.00018 -2.24968 D148 -2.36774 0.00003 0.00050 -0.00053 -0.00003 -2.36777 D149 1.78590 -0.00002 0.00024 -0.00066 -0.00042 1.78548 D150 -0.27374 -0.00002 0.00056 -0.00093 -0.00038 -0.27412 D151 -0.18456 0.00002 0.00051 -0.00040 0.00011 -0.18445 D152 -2.31410 -0.00003 0.00025 -0.00053 -0.00028 -2.31438 D153 1.90944 -0.00003 0.00057 -0.00080 -0.00024 1.90920 D154 -2.96912 -0.00000 -0.00000 -0.00121 -0.00121 -2.97033 D155 1.37203 -0.00005 -0.00008 -0.00129 -0.00136 1.37066 D156 -0.81274 0.00000 -0.00038 -0.00119 -0.00157 -0.81430 D157 -2.24847 -0.00003 -0.00189 0.00650 0.00461 -2.24386 D158 1.05893 -0.00004 -0.00236 0.00342 0.00106 1.05998 D159 -0.19573 -0.00001 -0.00181 0.00607 0.00425 -0.19147 D160 3.11166 -0.00002 -0.00228 0.00299 0.00070 3.11236 D161 1.88310 0.00007 -0.00198 0.00611 0.00413 1.88723 D162 -1.09269 0.00006 -0.00245 0.00302 0.00057 -1.09212 D163 0.17812 0.00001 -0.00007 -0.00143 -0.00150 0.17662 D164 -1.93726 0.00005 -0.00010 -0.00100 -0.00110 -1.93835 D165 2.26848 -0.00002 -0.00014 -0.00106 -0.00119 2.26729 D166 -1.08482 -0.00005 0.00259 -0.00137 0.00122 -1.08360 D167 2.01177 -0.00001 0.00388 0.00413 0.00802 2.01978 D168 1.01695 -0.00006 0.00262 -0.00147 0.00114 1.01809 D169 -2.16965 -0.00003 0.00391 0.00403 0.00793 -2.16172 D170 3.09192 -0.00003 0.00240 -0.00114 0.00126 3.09318 D171 -0.09468 0.00001 0.00369 0.00436 0.00806 -0.08663 D172 -0.28839 0.00003 -0.00045 0.00059 0.00014 -0.28825 D173 -2.49400 0.00005 -0.00034 0.00111 0.00077 -2.49322 D174 1.74939 0.00004 -0.00037 0.00091 0.00054 1.74993 D175 0.00052 -0.00000 0.00035 -0.00067 -0.00032 0.00020 D176 -3.11860 0.00001 0.00043 0.00068 0.00111 -3.11749 D177 3.13679 0.00000 0.00005 -0.00073 -0.00068 3.13611 D178 0.01766 0.00002 0.00012 0.00062 0.00075 0.01841 D179 2.99028 -0.00005 -0.00006 -0.00113 -0.00118 2.98909 D180 0.30197 0.00011 0.00044 0.00462 0.00505 0.30703 D181 -0.17309 -0.00007 -0.00013 -0.00244 -0.00257 -0.17566 D182 -2.86139 0.00010 0.00036 0.00331 0.00366 -2.85773 D183 2.97056 0.00015 0.00118 0.00333 0.00451 2.97507 D184 0.70817 0.00009 0.00056 0.00304 0.00360 0.71177 D185 -1.16362 0.00001 0.00138 0.00359 0.00497 -1.15866 D186 -0.13305 0.00027 0.00366 0.00955 0.01321 -0.11984 D187 -2.39453 0.00012 0.00328 0.00806 0.01134 -2.38320 D188 2.02295 0.00019 0.00402 0.00953 0.01355 2.03650 D189 2.45314 -0.00033 -0.00267 -0.00758 -0.01024 2.44290 D190 0.22730 -0.00025 -0.00289 -0.00763 -0.01052 0.21678 D191 -1.99804 -0.00034 -0.00243 -0.00783 -0.01025 -2.00830 D192 3.03186 -0.00005 0.00028 -0.00538 -0.00510 3.02676 D193 0.79136 -0.00019 0.00004 -0.00678 -0.00675 0.78461 D194 -1.42598 -0.00023 0.00032 -0.00648 -0.00616 -1.43214 D195 2.91271 0.00016 -0.00019 0.00030 0.00011 2.91282 D196 -1.22723 -0.00006 -0.00032 -0.00014 -0.00046 -1.22768 D197 1.03018 0.00009 -0.00060 -0.00026 -0.00085 1.02933 D198 -2.44004 0.00002 0.00354 0.00146 0.00500 -2.43504 D199 -0.24260 -0.00005 0.00364 0.00107 0.00471 -0.23790 D200 2.03179 -0.00000 0.00333 0.00063 0.00396 2.03574 Item Value Threshold Converged? Maximum Force 0.000684 0.002500 YES RMS Force 0.000110 0.001667 YES Maximum Displacement 0.096469 0.010000 NO RMS Displacement 0.020461 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H29N7O14P2)] Deg. of freedom 213 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.900677 4.013817 -0.192443 2 6 0 -3.272139 1.662123 0.367664 3 6 0 8.247440 1.756146 -1.169625 4 6 0 7.089638 1.378720 -2.065045 5 6 0 5.919125 0.925784 -1.601550 6 6 0 6.689121 1.007844 0.648993 7 6 0 -3.064819 -2.304003 -0.275783 8 6 0 2.214569 -1.876536 -1.690824 9 6 0 -4.298013 3.443264 -0.175896 10 6 0 -4.738897 4.723042 -0.570885 11 6 0 -5.298575 2.534814 0.182312 12 6 0 -4.391561 -1.907006 0.333950 13 6 0 2.582461 -0.851303 -0.641893 14 6 0 -5.418195 -1.412652 -0.694832 15 6 0 2.332455 0.599156 -1.097527 16 6 0 -6.279388 -0.461415 0.161768 17 6 0 3.185695 1.363403 -0.063678 18 6 0 -5.223283 0.157485 1.087848 19 6 0 4.354118 0.366373 0.238368 20 6 0 7.906552 1.467322 0.283200 21 6 0 8.883644 1.662879 1.382485 22 7 0 -3.876351 5.687605 -0.985100 23 7 0 10.125053 2.125223 1.000875 24 7 0 -6.057600 4.990379 -0.563637 25 7 0 -6.620496 2.763601 0.190399 26 7 0 -3.040559 2.882523 -0.054228 27 7 0 -4.624520 1.373118 0.516257 28 7 0 5.663128 0.753088 -0.232680 29 8 0 -6.156801 -2.521354 -1.197131 30 8 0 0.991809 0.969917 -1.208661 31 8 0 -7.160411 -1.223457 0.962885 32 8 0 2.358622 1.537314 1.078188 33 8 0 -0.767291 -2.093256 2.744787 34 8 0 0.960661 -5.262243 -0.350200 35 8 0 8.640288 1.413224 2.563161 36 8 0 -0.647900 -0.665556 0.599088 37 8 0 -0.498494 -3.534015 -1.686232 38 8 0 -4.206705 -0.817297 1.248648 39 8 0 3.983072 -0.882704 -0.360036 40 8 0 -2.187610 -2.789542 0.774737 41 8 0 2.060614 -3.211618 -1.125117 42 8 0 0.335851 -3.091598 0.748277 43 15 0 -0.838073 -2.022635 1.149921 44 15 0 0.615255 -3.743770 -0.735188 45 1 0 -7.955705 4.280483 -0.205453 46 1 0 -2.513886 0.922957 0.587690 47 1 0 9.151961 1.202563 -1.475191 48 1 0 8.503516 2.822750 -1.316960 49 1 0 7.220155 1.465117 -3.139857 50 1 0 5.110390 0.628593 -2.257741 51 1 0 6.490433 0.812697 1.697818 52 1 0 -3.195039 -3.126280 -0.982320 53 1 0 -2.591425 -1.462578 -0.785668 54 1 0 3.008816 -1.968546 -2.434517 55 1 0 1.282245 -1.579047 -2.180236 56 1 0 -4.818441 -2.759478 0.877305 57 1 0 2.004146 -1.034112 0.272435 58 1 0 -4.924686 -0.862844 -1.507147 59 1 0 2.775423 0.739329 -2.092083 60 1 0 -6.813882 0.301952 -0.415092 61 1 0 3.559063 2.323178 -0.439810 62 1 0 -5.653717 0.394620 2.064965 63 1 0 4.431269 0.251568 1.326390 64 1 0 -4.233478 6.628740 -1.063841 65 1 0 -2.890966 5.559706 -0.806224 66 1 0 10.746085 2.389830 1.752846 67 1 0 10.276708 2.559362 0.102959 68 1 0 -6.551063 -2.267278 -2.046005 69 1 0 0.547163 0.780208 -0.361354 70 1 0 -7.416452 -1.990220 0.418331 71 1 0 2.796621 2.145197 1.692507 72 1 0 -1.037273 -2.954384 3.106294 73 1 0 0.292432 -5.854826 -0.733015 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0979554 0.0306527 0.0252133 726 basis functions, 1396 primitive gaussians, 726 cartesian basis functions 173 alpha electrons 173 beta electrons nuclear repulsion energy 6154.9351955242 Hartrees. NAtoms= 73 NActive= 73 NUniq= 73 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 1.94D+04 ExpMxC= 2.91D+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) = -2936.90449605 A.U. after 10 cycles Convg = 0.6203D-08 -V/T = 2.0078 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000845473 RMS 0.000121786 Step number 59 out of a maximum of 421 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.43D+00 RLast= 5.77D-02 DXMaxT set to 3.54D-01 Eigenvalues --- 0.00170 0.00192 0.00299 0.00356 0.00498 Eigenvalues --- 0.00517 0.00605 0.00634 0.00730 0.00954 Eigenvalues --- 0.00975 0.01001 0.01107 0.01310 0.01378 Eigenvalues --- 0.01551 0.01811 0.01838 0.01947 0.02016 Eigenvalues --- 0.02118 0.02194 0.02235 0.02280 0.02335 Eigenvalues --- 0.02341 0.02400 0.02453 0.02532 0.02621 Eigenvalues --- 0.02693 0.02722 0.02809 0.03062 0.03113 Eigenvalues --- 0.03138 0.03213 0.03264 0.03532 0.03646 Eigenvalues --- 0.03709 0.03828 0.04136 0.04337 0.04478 Eigenvalues --- 0.04567 0.04861 0.04900 0.05062 0.05066 Eigenvalues --- 0.05159 0.05342 0.05363 0.05447 0.05584 Eigenvalues --- 0.05632 0.05699 0.05740 0.05851 0.05934 Eigenvalues --- 0.05974 0.06002 0.06292 0.06389 0.06614 Eigenvalues --- 0.07055 0.07118 0.07160 0.07406 0.07791 Eigenvalues --- 0.07978 0.08418 0.08545 0.09152 0.09981 Eigenvalues --- 0.10128 0.10391 0.11138 0.11980 0.12064 Eigenvalues --- 0.13108 0.13629 0.14123 0.14242 0.14661 Eigenvalues --- 0.14928 0.15379 0.15615 0.15835 0.15928 Eigenvalues --- 0.15943 0.15986 0.15995 0.16000 0.16001 Eigenvalues --- 0.16008 0.16016 0.16038 0.16058 0.16099 Eigenvalues --- 0.16152 0.16270 0.16662 0.16945 0.17296 Eigenvalues --- 0.17533 0.17986 0.18350 0.19217 0.19375 Eigenvalues --- 0.19982 0.20535 0.20737 0.21608 0.21925 Eigenvalues --- 0.22015 0.22573 0.23159 0.23388 0.23495 Eigenvalues --- 0.23611 0.23813 0.24043 0.24842 0.24906 Eigenvalues --- 0.24987 0.25001 0.25053 0.25162 0.25185 Eigenvalues --- 0.25663 0.25725 0.26539 0.27309 0.27554 Eigenvalues --- 0.27771 0.28165 0.28612 0.29120 0.29802 Eigenvalues --- 0.31554 0.31997 0.33882 0.34078 0.34147 Eigenvalues --- 0.34173 0.34200 0.34231 0.34268 0.34294 Eigenvalues --- 0.34338 0.34356 0.34497 0.34525 0.34625 Eigenvalues --- 0.34674 0.34835 0.36552 0.37129 0.37710 Eigenvalues --- 0.38482 0.39543 0.39864 0.40271 0.40613 Eigenvalues --- 0.40983 0.41476 0.41791 0.42490 0.43250 Eigenvalues --- 0.43369 0.44152 0.44519 0.48392 0.48403 Eigenvalues --- 0.49210 0.49561 0.50163 0.50827 0.50982 Eigenvalues --- 0.51181 0.51297 0.51438 0.51543 0.52191 Eigenvalues --- 0.52911 0.53181 0.53599 0.55253 0.55596 Eigenvalues --- 0.55819 0.56168 0.56869 0.57440 0.58383 Eigenvalues --- 0.61018 0.61154 0.61166 0.63304 0.64907 Eigenvalues --- 0.69856 0.71811 0.76821 0.78438 0.85048 Eigenvalues --- 0.91860 0.95248 0.95697 0.96291 0.99162 Eigenvalues --- 0.99193 1.00047 1.375931000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 DIIS coeff's: 1.91945 -0.77708 -0.15764 -0.08748 -0.00181 DIIS coeff's: 0.22811 -0.05698 -0.06657 Cosine: 0.899 > 0.500 Length: 1.174 GDIIS step was calculated using 8 of the last 8 vectors. Iteration 1 RMS(Cart)= 0.02036027 RMS(Int)= 0.00007763 Iteration 2 RMS(Cart)= 0.00035882 RMS(Int)= 0.00000707 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000707 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.53691 -0.00000 -0.00016 0.00003 -0.00013 2.53678 R2 2.52695 -0.00000 0.00001 -0.00007 -0.00006 2.52689 R3 2.05656 -0.00003 -0.00010 -0.00005 -0.00014 2.05642 R4 2.47907 0.00010 -0.00005 0.00001 -0.00004 2.47903 R5 2.62838 -0.00017 0.00027 -0.00003 0.00024 2.62862 R6 2.04381 -0.00010 -0.00002 -0.00007 -0.00009 2.04373 R7 2.85638 0.00000 0.00001 -0.00003 -0.00003 2.85636 R8 2.87234 -0.00001 -0.00023 0.00004 -0.00019 2.87215 R9 2.08555 -0.00001 -0.00001 -0.00004 -0.00005 2.08550 R10 2.09148 0.00001 -0.00003 0.00008 0.00005 2.09153 R11 2.52834 0.00005 0.00000 0.00004 0.00004 2.52838 R12 2.05252 -0.00007 -0.00011 -0.00010 -0.00021 2.05231 R13 2.65179 -0.00014 -0.00000 -0.00016 -0.00016 2.65163 R14 2.04664 -0.00008 -0.00003 -0.00013 -0.00016 2.04648 R15 2.55432 -0.00002 0.00001 -0.00003 -0.00001 2.55431 R16 2.60131 0.00001 0.00021 0.00004 0.00024 2.60156 R17 2.05067 -0.00005 -0.00014 -0.00007 -0.00021 2.05047 R18 2.85944 0.00038 0.00182 -0.00025 0.00157 2.86101 R19 2.74423 0.00044 -0.00024 -0.00012 -0.00036 2.74387 R20 2.06343 -0.00005 0.00024 -0.00007 0.00017 2.06360 R21 2.06325 0.00003 -0.00012 0.00012 -0.00000 2.06325 R22 2.85762 -0.00002 -0.00010 0.00018 0.00009 2.85771 R23 2.75548 0.00015 0.00077 0.00015 0.00092 2.75640 R24 2.06350 -0.00002 -0.00001 -0.00009 -0.00010 2.06341 R25 2.06772 0.00001 -0.00011 0.00009 -0.00002 2.06770 R26 2.66460 -0.00001 -0.00008 0.00004 -0.00004 2.66456 R27 2.64205 0.00001 -0.00004 0.00007 0.00003 2.64208 R28 2.61194 -0.00006 0.00001 -0.00009 -0.00007 2.61187 R29 2.56748 0.00007 -0.00037 -0.00023 -0.00060 2.56688 R30 2.54272 -0.00004 0.00009 -0.00007 0.00002 2.54273 R31 2.53525 0.00008 0.00028 0.00000 0.00028 2.53553 R32 2.61535 0.00001 0.00009 0.00006 0.00015 2.61549 R33 2.90106 0.00009 0.00043 0.00006 0.00050 2.90156 R34 2.71115 0.00035 -0.00021 0.00048 0.00027 2.71142 R35 2.07368 -0.00009 -0.00001 -0.00017 -0.00018 2.07351 R36 2.91161 0.00006 -0.00076 0.00033 -0.00044 2.91118 R37 2.70048 0.00002 -0.00032 0.00011 -0.00022 2.70027 R38 2.07342 -0.00002 -0.00009 0.00011 0.00002 2.07344 R39 2.91549 0.00006 0.00050 0.00011 0.00061 2.91611 R40 2.69049 -0.00013 -0.00041 -0.00016 -0.00057 2.68993 R41 2.07500 -0.00002 0.00026 -0.00003 0.00024 2.07523 R42 2.91590 0.00001 -0.00007 0.00003 -0.00004 2.91586 R43 2.63693 -0.00017 0.00020 -0.00010 0.00010 2.63703 R44 2.07441 0.00001 -0.00021 0.00002 -0.00020 2.07421 R45 2.90060 -0.00007 -0.00060 -0.00025 -0.00085 2.89975 R46 2.67161 0.00022 0.00001 0.00035 0.00036 2.67197 R47 2.07111 -0.00002 0.00014 -0.00009 0.00005 2.07116 R48 2.95820 0.00001 -0.00098 -0.00010 -0.00108 2.95712 R49 2.68458 -0.00007 0.00043 -0.00004 0.00040 2.68497 R50 2.07186 0.00001 -0.00004 0.00002 -0.00002 2.07184 R51 2.77925 0.00016 0.00039 0.00009 0.00049 2.77973 R52 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-0.00465 D80 3.13839 0.00007 -0.00032 0.00162 0.00131 3.13970 D81 0.02205 0.00007 -0.00033 0.00113 0.00081 0.02285 D82 3.03006 0.00007 0.00030 0.00096 0.00127 3.03133 D83 -3.12108 0.00001 0.00007 -0.00002 0.00005 -3.12103 D84 -0.11307 0.00001 0.00070 -0.00020 0.00051 -0.11256 D85 -2.65824 -0.00013 0.00098 0.00250 0.00348 -2.65476 D86 1.54196 -0.00001 0.00132 0.00241 0.00373 1.54570 D87 -0.60579 -0.00003 0.00144 0.00267 0.00411 -0.60168 D88 -0.55105 0.00004 0.00086 0.00162 0.00248 -0.54856 D89 -2.63403 0.00015 0.00120 0.00153 0.00274 -2.63129 D90 1.50141 0.00013 0.00132 0.00179 0.00311 1.50452 D91 1.48729 -0.00007 0.00065 0.00178 0.00242 1.48971 D92 -0.59569 0.00004 0.00099 0.00169 0.00267 -0.59302 D93 -2.74344 0.00002 0.00111 0.00195 0.00305 -2.74039 D94 2.38985 0.00015 0.00012 -0.00349 -0.00337 2.38648 D95 0.24264 -0.00001 -0.00124 -0.00346 -0.00472 0.23792 D96 -1.79380 0.00012 -0.00059 -0.00388 -0.00447 -1.79827 D97 -2.84437 -0.00002 -0.00279 0.00104 -0.00175 -2.84612 D98 1.22938 -0.00008 -0.00219 0.00084 -0.00135 1.22803 D99 -0.85538 -0.00002 -0.00204 0.00118 -0.00086 -0.85624 D100 -0.74005 -0.00001 -0.00047 0.00148 0.00101 -0.73904 D101 -2.94949 -0.00007 0.00013 0.00128 0.00141 -2.94808 D102 1.24893 -0.00001 0.00028 0.00162 0.00190 1.25084 D103 1.30946 -0.00001 -0.00047 0.00131 0.00085 1.31031 D104 -0.89997 -0.00007 0.00013 0.00112 0.00125 -0.89872 D105 -2.98474 -0.00001 0.00028 0.00146 0.00174 -2.98300 D106 2.78430 -0.00005 0.00073 -0.00170 -0.00097 2.78333 D107 0.65588 0.00002 -0.00109 -0.00205 -0.00314 0.65273 D108 -1.37074 -0.00003 -0.00013 -0.00183 -0.00196 -1.37270 D109 0.63240 0.00007 0.00010 0.00069 0.00079 0.63320 D110 -1.35005 0.00006 -0.00012 0.00137 0.00126 -1.34879 D111 2.73581 0.00007 -0.00030 0.00152 0.00122 2.73703 D112 2.67382 0.00002 0.00007 0.00043 0.00050 2.67432 D113 0.69136 0.00001 -0.00014 0.00111 0.00097 0.69233 D114 -1.50596 0.00003 -0.00033 0.00125 0.00092 -1.50504 D115 -1.42279 0.00001 0.00034 0.00055 0.00089 -1.42190 D116 2.87794 0.00000 0.00012 0.00123 0.00136 2.87930 D117 0.68062 0.00002 -0.00006 0.00137 0.00132 0.68194 D118 -2.78255 -0.00010 -0.01241 -0.00839 -0.02081 -2.80336 D119 1.54284 -0.00004 -0.01217 -0.00816 -0.02032 1.52251 D120 -0.63839 -0.00007 -0.01276 -0.00847 -0.02123 -0.65962 D121 0.54773 0.00001 0.00157 -0.00034 0.00124 0.54897 D122 -1.48879 0.00004 0.00141 0.00020 0.00161 -1.48718 D123 2.65553 -0.00001 0.00170 0.00006 0.00176 2.65729 D124 2.73953 0.00004 0.00001 -0.00034 -0.00033 2.73920 D125 0.70301 0.00007 -0.00015 0.00019 0.00004 0.70305 D126 -1.43585 0.00002 0.00014 0.00005 0.00019 -1.43566 D127 -1.44287 0.00000 0.00000 -0.00056 -0.00056 -1.44343 D128 2.80380 0.00003 -0.00016 -0.00003 -0.00019 2.80361 D129 0.66494 -0.00002 0.00013 -0.00017 -0.00005 0.66489 D130 0.94424 -0.00001 0.00970 -0.00081 0.00888 0.95313 D131 -1.10831 -0.00001 0.01108 -0.00098 0.01009 -1.09822 D132 3.05254 -0.00001 0.01063 -0.00092 0.00972 3.06226 D133 1.56085 0.00023 0.00069 -0.00322 -0.00252 1.55833 D134 -0.51382 -0.00003 -0.00078 -0.00282 -0.00359 -0.51741 D135 -2.58669 0.00004 0.00033 -0.00261 -0.00227 -2.58897 D136 -2.71952 0.00015 0.00059 -0.00345 -0.00286 -2.72238 D137 1.48900 -0.00010 -0.00089 -0.00305 -0.00393 1.48507 D138 -0.58388 -0.00003 0.00023 -0.00284 -0.00262 -0.58649 D139 -0.57074 0.00016 0.00102 -0.00354 -0.00252 -0.57326 D140 -2.64541 -0.00010 -0.00046 -0.00313 -0.00358 -2.64899 D141 1.56490 -0.00003 0.00066 -0.00293 -0.00227 1.56263 D142 -0.62256 0.00007 0.00098 0.00323 0.00420 -0.61836 D143 -2.53346 -0.00002 0.00068 0.00363 0.00432 -2.52914 D144 1.59931 0.00004 0.00076 0.00318 0.00394 1.60324 D145 1.93985 -0.00001 -0.00211 -0.00060 -0.00270 1.93715 D146 -0.19008 -0.00002 -0.00237 -0.00089 -0.00326 -0.19333 D147 -2.24968 -0.00004 -0.00273 -0.00091 -0.00364 -2.25332 D148 -2.36777 0.00003 -0.00249 -0.00091 -0.00340 -2.37117 D149 1.78548 0.00002 -0.00275 -0.00120 -0.00395 1.78153 D150 -0.27412 -0.00000 -0.00311 -0.00123 -0.00433 -0.27846 D151 -0.18445 -0.00000 -0.00230 -0.00136 -0.00366 -0.18811 D152 -2.31438 -0.00001 -0.00256 -0.00166 -0.00421 -2.31859 D153 1.90920 -0.00003 -0.00292 -0.00168 -0.00460 1.90460 D154 -2.97033 -0.00001 -0.00163 -0.00261 -0.00424 -2.97457 D155 1.37066 -0.00004 -0.00159 -0.00255 -0.00415 1.36652 D156 -0.81430 0.00002 -0.00181 -0.00211 -0.00392 -0.81822 D157 -2.24386 -0.00010 -0.00451 -0.00417 -0.00867 -2.25253 D158 1.05998 -0.00008 -0.00547 -0.00407 -0.00953 1.05045 D159 -0.19147 -0.00006 -0.00420 -0.00459 -0.00880 -0.20027 D160 3.11236 -0.00005 -0.00516 -0.00448 -0.00966 3.10271 D161 1.88723 0.00004 -0.00465 -0.00469 -0.00934 1.87789 D162 -1.09212 0.00006 -0.00561 -0.00459 -0.01020 -1.10232 D163 0.17662 0.00001 0.00129 0.00397 0.00525 0.18187 D164 -1.93835 0.00001 0.00103 0.00402 0.00505 -1.93330 D165 2.26729 -0.00006 0.00111 0.00391 0.00503 2.27232 D166 -1.08360 -0.00005 -0.00401 -0.00020 -0.00421 -1.08781 D167 2.01978 -0.00002 0.00140 -0.00048 0.00093 2.02071 D168 1.01809 -0.00003 -0.00419 0.00022 -0.00398 1.01411 D169 -2.16172 -0.00001 0.00122 -0.00006 0.00116 -2.16056 D170 3.09318 -0.00004 -0.00403 -0.00020 -0.00424 3.08894 D171 -0.08663 -0.00001 0.00138 -0.00048 0.00090 -0.08572 D172 -0.28825 0.00000 0.00233 0.00181 0.00414 -0.28411 D173 -2.49322 -0.00002 0.00332 0.00122 0.00454 -2.48868 D174 1.74993 0.00002 0.00330 0.00194 0.00524 1.75517 D175 0.00020 0.00002 0.00034 0.00104 0.00137 0.00158 D176 -3.11749 -0.00002 0.00091 0.00023 0.00114 -3.11635 D177 3.13611 0.00003 0.00018 0.00115 0.00134 3.13744 D178 0.01841 -0.00001 0.00076 0.00034 0.00110 0.01951 D179 2.98909 -0.00007 -0.00153 -0.00239 -0.00391 2.98518 D180 0.30703 0.00008 0.00442 0.00359 0.00799 0.31502 D181 -0.17566 -0.00004 -0.00209 -0.00160 -0.00368 -0.17934 D182 -2.85773 0.00011 0.00386 0.00437 0.00822 -2.84951 D183 2.97507 0.00013 0.00330 0.00177 0.00507 2.98015 D184 0.71177 0.00008 0.00226 0.00195 0.00420 0.71597 D185 -1.15866 0.00005 0.00373 0.00240 0.00613 -1.15253 D186 -0.11984 0.00022 0.01175 0.00679 0.01854 -0.10129 D187 -2.38320 0.00036 0.00967 0.00687 0.01653 -2.36667 D188 2.03650 -0.00001 0.01166 0.00686 0.01852 2.05502 D189 2.44290 -0.00032 -0.00890 -0.00864 -0.01754 2.42536 D190 0.21678 -0.00029 -0.00910 -0.00845 -0.01755 0.19923 D191 -2.00830 -0.00039 -0.00880 -0.00846 -0.01726 -2.02556 D192 3.02676 -0.00015 -0.00482 -0.00159 -0.00641 3.02035 D193 0.78461 -0.00004 -0.00667 -0.00142 -0.00809 0.77652 D194 -1.43214 -0.00041 -0.00598 -0.00163 -0.00762 -1.43975 D195 2.91282 0.00012 0.00233 0.00059 0.00292 2.91574 D196 -1.22768 -0.00004 0.00167 0.00048 0.00214 -1.22554 D197 1.02933 0.00008 0.00139 -0.00010 0.00129 1.03062 D198 -2.43504 0.00009 0.00394 0.00281 0.00675 -2.42829 D199 -0.23790 -0.00005 0.00364 0.00272 0.00636 -0.23154 D200 2.03574 0.00030 0.00314 0.00287 0.00602 2.04176 Item Value Threshold Converged? Maximum Force 0.000845 0.002500 YES RMS Force 0.000122 0.001667 YES Maximum Displacement 0.131807 0.010000 NO RMS Displacement 0.020321 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H29N7O14P2)] Deg. of freedom 213 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.889659 4.020915 -0.196245 2 6 0 -3.263649 1.664368 0.362291 3 6 0 8.250137 1.754006 -1.155241 4 6 0 7.096961 1.371640 -2.054504 5 6 0 5.924813 0.919124 -1.594680 6 6 0 6.684849 1.009722 0.658839 7 6 0 -3.076214 -2.298443 -0.280788 8 6 0 2.227240 -1.887598 -1.698296 9 6 0 -4.288882 3.442868 -0.190626 10 6 0 -4.728587 4.719937 -0.595492 11 6 0 -5.289325 2.540354 0.182662 12 6 0 -4.395847 -1.900377 0.345514 13 6 0 2.588567 -0.860560 -0.648779 14 6 0 -5.436837 -1.405090 -0.668685 15 6 0 2.338058 0.589063 -1.106014 16 6 0 -6.282255 -0.449865 0.199696 17 6 0 3.183565 1.354738 -0.066911 18 6 0 -5.210589 0.168443 1.107363 19 6 0 4.352906 0.361389 0.240702 20 6 0 7.903144 1.470008 0.296987 21 6 0 8.874930 1.671408 1.399798 22 7 0 -3.865770 5.677519 -1.024047 23 7 0 10.116743 2.136156 1.022037 24 7 0 -6.046410 4.991405 -0.582425 25 7 0 -6.610543 2.773711 0.196946 26 7 0 -3.031956 2.880424 -0.071839 27 7 0 -4.615833 1.379819 0.522053 28 7 0 5.662557 0.751822 -0.226412 29 8 0 -6.185948 -2.512509 -1.157213 30 8 0 0.996754 0.955422 -1.224230 31 8 0 -7.151710 -1.208583 1.016782 32 8 0 2.349226 1.524405 1.070559 33 8 0 -0.771968 -2.094792 2.730966 34 8 0 0.944066 -5.267016 -0.365915 35 8 0 8.627139 1.424674 2.580138 36 8 0 -0.651571 -0.668344 0.585536 37 8 0 -0.495338 -3.525337 -1.705139 38 8 0 -4.196546 -0.810722 1.257461 39 8 0 3.987048 -0.889859 -0.356882 40 8 0 -2.189879 -2.794353 0.756886 41 8 0 2.062893 -3.220573 -1.129303 42 8 0 0.331022 -3.095130 0.735276 43 15 0 -0.841748 -2.025688 1.135598 44 15 0 0.612124 -3.745365 -0.749568 45 1 0 -7.943920 4.290485 -0.204479 46 1 0 -2.505995 0.925022 0.583549 47 1 0 9.156827 1.200603 -1.454553 48 1 0 8.505328 2.820435 -1.305533 49 1 0 7.232366 1.454090 -3.128909 50 1 0 5.119695 0.618913 -2.253802 51 1 0 6.481908 0.818061 1.707379 52 1 0 -3.215470 -3.116230 -0.990943 53 1 0 -2.606702 -1.454517 -0.790125 54 1 0 3.027204 -1.985781 -2.434964 55 1 0 1.300035 -1.588236 -2.196189 56 1 0 -4.816000 -2.752166 0.894958 57 1 0 2.003962 -1.043301 0.261565 58 1 0 -4.953923 -0.858645 -1.489758 59 1 0 2.785229 0.731569 -2.098239 60 1 0 -6.824361 0.313206 -0.370460 61 1 0 3.556136 2.316250 -0.439351 62 1 0 -5.624942 0.410945 2.090077 63 1 0 4.427616 0.248273 1.328980 64 1 0 -4.220005 6.618532 -1.114668 65 1 0 -2.879091 5.546802 -0.855460 66 1 0 10.731522 2.407598 1.776685 67 1 0 10.267579 2.574000 0.125789 68 1 0 -6.607507 -2.251960 -1.991046 69 1 0 0.550677 0.771728 -0.376249 70 1 0 -7.415193 -1.978229 0.479938 71 1 0 2.783250 2.129890 1.690082 72 1 0 -1.037490 -2.957010 3.093077 73 1 0 0.282640 -5.855107 -0.766909 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0978664 0.0306684 0.0252289 726 basis functions, 1396 primitive gaussians, 726 cartesian basis functions 173 alpha electrons 173 beta electrons nuclear repulsion energy 6155.4039828570 Hartrees. NAtoms= 73 NActive= 73 NUniq= 73 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 1.94D+04 ExpMxC= 2.91D+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) = -2936.90452063 A.U. after 10 cycles Convg = 0.6057D-08 -V/T = 2.0078 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000829705 RMS 0.000113493 Step number 60 out of a maximum of 421 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.42D+00 RLast= 8.27D-02 DXMaxT set to 3.54D-01 Eigenvalues --- 0.00169 0.00196 0.00279 0.00363 0.00455 Eigenvalues --- 0.00501 0.00574 0.00619 0.00732 0.00926 Eigenvalues --- 0.00974 0.01026 0.01118 0.01316 0.01379 Eigenvalues --- 0.01555 0.01815 0.01841 0.01939 0.02012 Eigenvalues --- 0.02118 0.02194 0.02236 0.02280 0.02336 Eigenvalues --- 0.02341 0.02400 0.02458 0.02534 0.02623 Eigenvalues --- 0.02681 0.02722 0.02807 0.02991 0.03104 Eigenvalues --- 0.03128 0.03183 0.03271 0.03573 0.03647 Eigenvalues --- 0.03669 0.03843 0.03991 0.04332 0.04516 Eigenvalues --- 0.04591 0.04878 0.04900 0.05059 0.05063 Eigenvalues --- 0.05162 0.05325 0.05364 0.05452 0.05584 Eigenvalues --- 0.05624 0.05693 0.05753 0.05852 0.05942 Eigenvalues --- 0.05977 0.06015 0.06295 0.06402 0.06614 Eigenvalues --- 0.07046 0.07110 0.07126 0.07371 0.07720 Eigenvalues --- 0.07961 0.08419 0.08544 0.09148 0.09981 Eigenvalues --- 0.10127 0.10352 0.11137 0.11990 0.12072 Eigenvalues --- 0.13140 0.13645 0.14102 0.14315 0.14741 Eigenvalues --- 0.14907 0.15418 0.15558 0.15851 0.15932 Eigenvalues --- 0.15959 0.15988 0.15995 0.16000 0.16001 Eigenvalues --- 0.16009 0.16017 0.16048 0.16064 0.16100 Eigenvalues --- 0.16173 0.16276 0.16677 0.17064 0.17292 Eigenvalues --- 0.17638 0.17992 0.18362 0.19304 0.19503 Eigenvalues --- 0.19983 0.20549 0.20770 0.21690 0.21901 Eigenvalues --- 0.22028 0.22619 0.23176 0.23425 0.23508 Eigenvalues --- 0.23635 0.23835 0.24073 0.24904 0.24916 Eigenvalues --- 0.24971 0.25017 0.25077 0.25165 0.25184 Eigenvalues --- 0.25640 0.25788 0.26584 0.27273 0.27577 Eigenvalues --- 0.27711 0.28154 0.28632 0.29202 0.30066 Eigenvalues --- 0.31030 0.32147 0.33882 0.34042 0.34115 Eigenvalues --- 0.34177 0.34204 0.34230 0.34277 0.34305 Eigenvalues --- 0.34343 0.34354 0.34496 0.34516 0.34632 Eigenvalues --- 0.34668 0.34871 0.36497 0.37131 0.37779 Eigenvalues --- 0.38496 0.39372 0.39555 0.40253 0.40679 Eigenvalues --- 0.41095 0.41697 0.41859 0.42204 0.43255 Eigenvalues --- 0.43461 0.44139 0.44525 0.48395 0.48403 Eigenvalues --- 0.49229 0.49580 0.50178 0.50823 0.51002 Eigenvalues --- 0.51181 0.51345 0.51439 0.51538 0.52216 Eigenvalues --- 0.52940 0.53194 0.53705 0.55259 0.55597 Eigenvalues --- 0.55814 0.56353 0.56847 0.57447 0.58433 Eigenvalues --- 0.61036 0.61155 0.61169 0.63311 0.64957 Eigenvalues --- 0.69777 0.72033 0.76827 0.78501 0.84681 Eigenvalues --- 0.91696 0.95253 0.95372 0.96227 0.99160 Eigenvalues --- 0.99267 1.00171 1.317051000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 DIIS coeff's: 1.53340 -0.52547 -0.26282 0.16667 0.12445 DIIS coeff's: -0.03786 -0.00231 -0.00809 0.01203 Cosine: 0.975 > 0.500 Length: 1.337 GDIIS step was calculated using 9 of the last 9 vectors. Iteration 1 RMS(Cart)= 0.01717900 RMS(Int)= 0.00003340 Iteration 2 RMS(Cart)= 0.00009627 RMS(Int)= 0.00000281 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000281 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.53678 0.00006 -0.00003 0.00009 0.00005 2.53683 R2 2.52689 -0.00001 -0.00003 -0.00003 -0.00006 2.52683 R3 2.05642 0.00003 -0.00005 0.00005 -0.00000 2.05642 R4 2.47903 0.00011 0.00003 0.00006 0.00009 2.47912 R5 2.62862 -0.00018 -0.00024 -0.00001 -0.00025 2.62837 R6 2.04373 -0.00004 -0.00016 0.00004 -0.00012 2.04361 R7 2.85636 0.00001 0.00004 0.00001 0.00005 2.85640 R8 2.87215 0.00005 -0.00004 0.00010 0.00006 2.87221 R9 2.08550 -0.00001 -0.00001 -0.00005 -0.00006 2.08543 R10 2.09153 0.00002 0.00004 0.00005 0.00009 2.09162 R11 2.52838 0.00004 0.00007 0.00003 0.00010 2.52848 R12 2.05231 0.00001 -0.00008 0.00002 -0.00006 2.05225 R13 2.65163 -0.00011 -0.00013 -0.00009 -0.00022 2.65141 R14 2.04648 -0.00003 -0.00010 -0.00001 -0.00011 2.04637 R15 2.55431 -0.00001 -0.00001 0.00000 -0.00001 2.55430 R16 2.60156 -0.00010 0.00005 -0.00008 -0.00004 2.60152 R17 2.05047 0.00002 -0.00006 0.00003 -0.00003 2.05044 R18 2.86101 -0.00002 0.00072 -0.00064 0.00007 2.86109 R19 2.74387 0.00034 0.00034 -0.00012 0.00022 2.74409 R20 2.06360 -0.00007 0.00002 -0.00001 0.00001 2.06361 R21 2.06325 0.00004 0.00009 0.00007 0.00015 2.06340 R22 2.85771 -0.00000 0.00004 -0.00010 -0.00007 2.85764 R23 2.75640 0.00000 0.00023 -0.00015 0.00008 2.75648 R24 2.06341 -0.00000 -0.00004 0.00006 0.00002 2.06343 R25 2.06770 0.00001 0.00002 -0.00004 -0.00001 2.06768 R26 2.66456 0.00002 -0.00001 0.00009 0.00008 2.66464 R27 2.64208 0.00000 0.00007 -0.00006 0.00001 2.64209 R28 2.61187 -0.00006 -0.00005 -0.00004 -0.00009 2.61178 R29 2.56688 0.00009 -0.00019 -0.00012 -0.00031 2.56657 R30 2.54273 -0.00003 -0.00004 0.00002 -0.00002 2.54271 R31 2.53553 0.00001 0.00013 -0.00004 0.00010 2.53563 R32 2.61549 -0.00004 0.00005 -0.00002 0.00003 2.61553 R33 2.90156 -0.00005 0.00024 -0.00024 0.00001 2.90156 R34 2.71142 0.00036 0.00060 0.00017 0.00077 2.71219 R35 2.07351 -0.00005 -0.00024 0.00004 -0.00020 2.07331 R36 2.91118 0.00017 -0.00012 0.00017 0.00005 2.91122 R37 2.70027 0.00006 0.00001 0.00005 0.00006 2.70032 R38 2.07344 -0.00000 0.00002 -0.00001 0.00001 2.07345 R39 2.91611 -0.00002 0.00042 -0.00021 0.00021 2.91632 R40 2.68993 0.00002 -0.00024 0.00008 -0.00017 2.68976 R41 2.07523 -0.00006 0.00002 -0.00007 -0.00005 2.07518 R42 2.91586 -0.00003 -0.00011 -0.00021 -0.00032 2.91555 R43 2.63703 -0.00016 -0.00000 -0.00013 -0.00013 2.63689 R44 2.07421 0.00007 -0.00006 0.00012 0.00006 2.07427 R45 2.89975 0.00002 -0.00046 0.00032 -0.00013 2.89962 R46 2.67197 0.00014 0.00016 0.00031 0.00047 2.67243 R47 2.07116 -0.00004 -0.00007 0.00001 -0.00006 2.07110 R48 2.95712 0.00019 -0.00024 0.00029 0.00005 2.95717 R49 2.68497 -0.00013 0.00002 -0.00009 -0.00008 2.68490 R50 2.07184 0.00002 0.00003 0.00001 0.00004 2.07188 R51 2.77973 0.00010 0.00049 -0.00008 0.00041 2.78014 R52 2.67887 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-0.00003 -0.00469 D80 3.13970 0.00003 0.00066 -0.00001 0.00065 3.14035 D81 0.02285 0.00003 0.00056 -0.00041 0.00015 0.02300 D82 3.03133 0.00005 0.00010 0.00062 0.00072 3.03204 D83 -3.12103 -0.00000 0.00023 -0.00065 -0.00042 -3.12145 D84 -0.11256 0.00001 -0.00023 0.00038 0.00015 -0.11241 D85 -2.65476 -0.00017 0.00130 -0.00043 0.00087 -2.65389 D86 1.54570 -0.00010 0.00207 -0.00055 0.00152 1.54722 D87 -0.60168 -0.00010 0.00205 -0.00045 0.00160 -0.60008 D88 -0.54856 0.00002 0.00136 -0.00030 0.00106 -0.54750 D89 -2.63129 0.00009 0.00213 -0.00041 0.00171 -2.62958 D90 1.50452 0.00009 0.00211 -0.00032 0.00179 1.50631 D91 1.48971 -0.00007 0.00106 -0.00047 0.00059 1.49030 D92 -0.59302 -0.00000 0.00182 -0.00059 0.00124 -0.59178 D93 -2.74039 0.00000 0.00181 -0.00049 0.00132 -2.73907 D94 2.38648 0.00003 -0.00105 0.00021 -0.00085 2.38564 D95 0.23792 -0.00000 -0.00203 0.00047 -0.00156 0.23636 D96 -1.79827 0.00004 -0.00147 0.00029 -0.00118 -1.79945 D97 -2.84612 0.00003 -0.00070 -0.00016 -0.00086 -2.84698 D98 1.22803 -0.00001 -0.00085 0.00020 -0.00065 1.22738 D99 -0.85624 0.00000 -0.00079 -0.00008 -0.00087 -0.85711 D100 -0.73904 -0.00002 0.00044 -0.00110 -0.00066 -0.73970 D101 -2.94808 -0.00006 0.00030 -0.00074 -0.00045 -2.94852 D102 1.25084 -0.00005 0.00035 -0.00102 -0.00067 1.25017 D103 1.31031 -0.00003 0.00026 -0.00107 -0.00081 1.30951 D104 -0.89872 -0.00007 0.00012 -0.00071 -0.00060 -0.89932 D105 -2.98300 -0.00006 0.00017 -0.00099 -0.00082 -2.98381 D106 2.78333 -0.00007 -0.00099 -0.00070 -0.00169 2.78164 D107 0.65273 0.00004 -0.00169 -0.00020 -0.00189 0.65084 D108 -1.37270 -0.00003 -0.00100 -0.00065 -0.00165 -1.37435 D109 0.63320 0.00003 -0.00006 -0.00005 -0.00010 0.63309 D110 -1.34879 0.00005 0.00035 -0.00020 0.00015 -1.34864 D111 2.73703 0.00006 0.00055 -0.00000 0.00055 2.73758 D112 2.67432 -0.00003 -0.00038 -0.00044 -0.00082 2.67349 D113 0.69233 -0.00001 0.00002 -0.00060 -0.00057 0.69176 D114 -1.50504 0.00001 0.00023 -0.00040 -0.00017 -1.50521 D115 -1.42190 -0.00004 -0.00035 -0.00043 -0.00078 -1.42267 D116 2.87930 -0.00002 0.00006 -0.00058 -0.00053 2.87878 D117 0.68194 -0.00000 0.00026 -0.00039 -0.00013 0.68181 D118 -2.80336 0.00000 -0.00542 -0.00080 -0.00623 -2.80959 D119 1.52251 0.00001 -0.00491 -0.00083 -0.00574 1.51677 D120 -0.65962 0.00000 -0.00534 -0.00071 -0.00605 -0.66568 D121 0.54897 0.00001 0.00078 0.00190 0.00267 0.55164 D122 -1.48718 -0.00001 0.00100 0.00179 0.00279 -1.48439 D123 2.65729 -0.00005 0.00058 0.00188 0.00246 2.65975 D124 2.73920 0.00009 0.00036 0.00146 0.00182 2.74102 D125 0.70305 0.00007 0.00058 0.00136 0.00194 0.70499 D126 -1.43566 0.00003 0.00016 0.00144 0.00160 -1.43406 D127 -1.44343 0.00006 0.00023 0.00206 0.00229 -1.44114 D128 2.80361 0.00004 0.00045 0.00196 0.00241 2.80602 D129 0.66489 0.00001 0.00003 0.00205 0.00207 0.66697 D130 0.95313 -0.00005 0.00107 -0.00110 -0.00003 0.95310 D131 -1.09822 -0.00007 0.00131 -0.00049 0.00083 -1.09739 D132 3.06226 -0.00006 0.00147 -0.00104 0.00043 3.06269 D133 1.55833 0.00013 -0.00074 0.00092 0.00018 1.55851 D134 -0.51741 0.00001 -0.00120 0.00039 -0.00081 -0.51822 D135 -2.58897 0.00003 -0.00095 0.00030 -0.00065 -2.58962 D136 -2.72238 0.00008 -0.00107 0.00085 -0.00021 -2.72259 D137 1.48507 -0.00004 -0.00152 0.00032 -0.00120 1.48386 D138 -0.58649 -0.00002 -0.00128 0.00023 -0.00104 -0.58754 D139 -0.57326 0.00006 -0.00112 0.00072 -0.00040 -0.57366 D140 -2.64899 -0.00006 -0.00158 0.00018 -0.00139 -2.65038 D141 1.56263 -0.00005 -0.00133 0.00010 -0.00123 1.56140 D142 -0.61836 0.00004 0.00223 0.00172 0.00395 -0.61441 D143 -2.52914 0.00002 0.00230 0.00175 0.00405 -2.52509 D144 1.60324 0.00005 0.00210 0.00177 0.00387 1.60711 D145 1.93715 -0.00006 -0.00180 -0.00226 -0.00406 1.93309 D146 -0.19333 -0.00002 -0.00185 -0.00211 -0.00396 -0.19729 D147 -2.25332 -0.00004 -0.00226 -0.00187 -0.00413 -2.25745 D148 -2.37117 -0.00001 -0.00196 -0.00231 -0.00427 -2.37544 D149 1.78153 0.00003 -0.00201 -0.00216 -0.00417 1.77736 D150 -0.27846 0.00001 -0.00242 -0.00192 -0.00434 -0.28279 D151 -0.18811 -0.00001 -0.00201 -0.00206 -0.00407 -0.19218 D152 -2.31859 0.00002 -0.00206 -0.00191 -0.00397 -2.32256 D153 1.90460 0.00000 -0.00247 -0.00167 -0.00414 1.90047 D154 -2.97457 -0.00001 -0.00205 -0.00118 -0.00322 -2.97779 D155 1.36652 -0.00001 -0.00191 -0.00093 -0.00283 1.36369 D156 -0.81822 0.00001 -0.00157 -0.00130 -0.00287 -0.82109 D157 -2.25253 -0.00009 -0.00401 0.00232 -0.00170 -2.25423 D158 1.05045 -0.00007 -0.00354 0.00113 -0.00242 1.04803 D159 -0.20027 -0.00006 -0.00392 0.00263 -0.00129 -0.20157 D160 3.10271 -0.00005 -0.00345 0.00144 -0.00201 3.10069 D161 1.87789 0.00004 -0.00394 0.00320 -0.00075 1.87714 D162 -1.10232 0.00005 -0.00348 0.00201 -0.00147 -1.10379 D163 0.18187 -0.00002 0.00203 -0.00054 0.00149 0.18336 D164 -1.93330 0.00002 0.00206 -0.00078 0.00128 -1.93202 D165 2.27232 -0.00007 0.00202 -0.00106 0.00096 2.27328 D166 -1.08781 -0.00003 -0.00534 -0.00186 -0.00720 -1.09500 D167 2.02071 -0.00003 -0.00507 -0.00066 -0.00573 2.01498 D168 1.01411 -0.00000 -0.00520 -0.00202 -0.00721 1.00690 D169 -2.16056 -0.00001 -0.00493 -0.00082 -0.00575 -2.16630 D170 3.08894 -0.00002 -0.00515 -0.00215 -0.00730 3.08164 D171 -0.08572 -0.00003 -0.00488 -0.00095 -0.00583 -0.09156 D172 -0.28411 -0.00002 0.00226 0.00141 0.00368 -0.28044 D173 -2.48868 -0.00007 0.00231 0.00143 0.00373 -2.48495 D174 1.75517 -0.00004 0.00263 0.00132 0.00394 1.75911 D175 0.00158 -0.00000 0.00034 0.00035 0.00069 0.00226 D176 -3.11635 0.00000 0.00042 0.00094 0.00136 -3.11500 D177 3.13744 0.00000 0.00067 0.00018 0.00085 3.13830 D178 0.01951 0.00001 0.00075 0.00077 0.00152 0.02103 D179 2.98518 -0.00004 -0.00159 -0.00089 -0.00247 2.98272 D180 0.31502 0.00006 0.00330 0.00275 0.00605 0.32107 D181 -0.17934 -0.00004 -0.00166 -0.00145 -0.00312 -0.18246 D182 -2.84951 0.00006 0.00322 0.00218 0.00540 -2.84410 D183 2.98015 0.00012 0.00117 0.00323 0.00440 2.98455 D184 0.71597 0.00011 0.00123 0.00319 0.00442 0.72040 D185 -1.15253 0.00005 0.00135 0.00414 0.00549 -1.14703 D186 -0.10129 0.00014 0.00558 0.00793 0.01351 -0.08779 D187 -2.36667 0.00044 0.00501 0.00812 0.01314 -2.35353 D188 2.05502 -0.00004 0.00517 0.00796 0.01313 2.06815 D189 2.42536 -0.00020 -0.00571 -0.00330 -0.00902 2.41634 D190 0.19923 -0.00020 -0.00563 -0.00331 -0.00894 0.19029 D191 -2.02556 -0.00031 -0.00583 -0.00288 -0.00871 -2.03427 D192 3.02035 -0.00017 -0.00423 -0.00289 -0.00712 3.01323 D193 0.77652 0.00002 -0.00487 -0.00293 -0.00780 0.76872 D194 -1.43975 -0.00046 -0.00487 -0.00329 -0.00816 -1.44791 D195 2.91574 0.00002 0.00310 0.00336 0.00646 2.92219 D196 -1.22554 -0.00005 0.00285 0.00370 0.00655 -1.21899 D197 1.03062 0.00006 0.00272 0.00287 0.00559 1.03621 D198 -2.42829 0.00006 -0.00105 -0.00114 -0.00219 -2.43048 D199 -0.23154 -0.00008 -0.00126 -0.00147 -0.00274 -0.23427 D200 2.04176 0.00025 -0.00118 -0.00169 -0.00287 2.03889 Item Value Threshold Converged? Maximum Force 0.000830 0.002500 YES RMS Force 0.000113 0.001667 YES Maximum Displacement 0.083859 0.010000 NO RMS Displacement 0.017196 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H29N7O14P2)] Deg. of freedom 213 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.925049 4.003519 -0.201450 2 6 0 -3.283640 1.672616 0.363982 3 6 0 8.262842 1.749310 -1.159338 4 6 0 7.114232 1.350415 -2.057304 5 6 0 5.941590 0.901165 -1.595392 6 6 0 6.693084 1.025660 0.659234 7 6 0 -3.070383 -2.288682 -0.283000 8 6 0 2.249516 -1.901255 -1.688688 9 6 0 -4.320363 3.443564 -0.191404 10 6 0 -4.768363 4.717124 -0.598372 11 6 0 -5.314993 2.534430 0.181372 12 6 0 -4.393009 -1.900206 0.343106 13 6 0 2.604919 -0.866349 -0.644946 14 6 0 -5.437470 -1.410660 -0.670315 15 6 0 2.355394 0.579758 -1.113794 16 6 0 -6.288551 -0.461298 0.199162 17 6 0 3.194353 1.352908 -0.075168 18 6 0 -5.220606 0.162965 1.107019 19 6 0 4.364743 0.363855 0.242269 20 6 0 7.911428 1.484278 0.295442 21 6 0 8.878413 1.703533 1.398912 22 7 0 -3.911455 5.680107 -1.026151 23 7 0 10.120251 2.167515 1.019661 24 7 0 -6.088041 4.979474 -0.587528 25 7 0 -6.637857 2.758713 0.193419 26 7 0 -3.059738 2.890009 -0.070625 27 7 0 -4.633874 1.378774 0.522257 28 7 0 5.674712 0.752645 -0.225972 29 8 0 -6.180028 -2.522602 -1.158315 30 8 0 1.014232 0.943134 -1.241611 31 8 0 -7.152773 -1.226580 1.016106 32 8 0 2.354719 1.526096 1.057817 33 8 0 -0.770935 -2.080076 2.730399 34 8 0 0.946227 -5.270511 -0.348804 35 8 0 8.627281 1.470929 2.581442 36 8 0 -0.638231 -0.666035 0.578083 37 8 0 -0.477439 -3.526584 -1.701344 38 8 0 -4.201113 -0.810267 1.256940 39 8 0 4.001963 -0.892499 -0.345816 40 8 0 -2.183488 -2.786433 0.753475 41 8 0 2.077643 -3.228955 -1.109563 42 8 0 0.334463 -3.095763 0.744145 43 15 0 -0.834619 -2.019904 1.134451 44 15 0 0.622833 -3.748724 -0.738187 45 1 0 -7.981162 4.265666 -0.211654 46 1 0 -2.521065 0.938797 0.586428 47 1 0 9.172643 1.195144 -1.447461 48 1 0 8.514854 2.814481 -1.323620 49 1 0 7.253419 1.417839 -3.132241 50 1 0 5.139795 0.589446 -2.253123 51 1 0 6.486979 0.847912 1.709591 52 1 0 -3.204007 -3.103769 -0.997337 53 1 0 -2.604539 -1.439265 -0.786719 54 1 0 3.054810 -2.007354 -2.418435 55 1 0 1.326545 -1.604379 -2.195834 56 1 0 -4.807553 -2.755290 0.891481 57 1 0 2.015967 -1.042816 0.263839 58 1 0 -4.958631 -0.861184 -1.491717 59 1 0 2.807798 0.716351 -2.104511 60 1 0 -6.836152 0.298550 -0.369985 61 1 0 3.566337 2.313413 -0.450848 62 1 0 -5.636875 0.402531 2.089669 63 1 0 4.438087 0.259524 1.331547 64 1 0 -4.271891 6.618137 -1.122387 65 1 0 -2.923716 5.555472 -0.859549 66 1 0 10.729722 2.452819 1.773586 67 1 0 10.270571 2.598515 0.119922 68 1 0 -6.608296 -2.262730 -1.988985 69 1 0 0.563830 0.764775 -0.394751 70 1 0 -7.408837 -1.999542 0.480365 71 1 0 2.785646 2.133603 1.677541 72 1 0 -1.036580 -2.940421 3.096739 73 1 0 0.292421 -5.858201 -0.762549 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0978338 0.0305461 0.0251405 726 basis functions, 1396 primitive gaussians, 726 cartesian basis functions 173 alpha electrons 173 beta electrons nuclear repulsion energy 6151.0499464912 Hartrees. NAtoms= 73 NActive= 73 NUniq= 73 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 1.94D+04 ExpMxC= 2.91D+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) = -2936.90453524 A.U. after 10 cycles Convg = 0.4555D-08 -V/T = 2.0078 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000435337 RMS 0.000072197 Step number 61 out of a maximum of 421 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.62D+00 RLast= 5.10D-02 DXMaxT set to 3.54D-01 Eigenvalues --- 0.00161 0.00192 0.00252 0.00359 0.00410 Eigenvalues --- 0.00504 0.00559 0.00622 0.00743 0.00893 Eigenvalues --- 0.00976 0.01030 0.01116 0.01314 0.01379 Eigenvalues --- 0.01535 0.01803 0.01839 0.01918 0.02003 Eigenvalues --- 0.02118 0.02194 0.02237 0.02280 0.02338 Eigenvalues --- 0.02339 0.02397 0.02462 0.02519 0.02622 Eigenvalues --- 0.02625 0.02717 0.02770 0.02862 0.03109 Eigenvalues --- 0.03131 0.03180 0.03268 0.03478 0.03645 Eigenvalues --- 0.03654 0.03826 0.03966 0.04321 0.04521 Eigenvalues --- 0.04593 0.04898 0.04974 0.05060 0.05078 Eigenvalues --- 0.05124 0.05336 0.05355 0.05488 0.05582 Eigenvalues --- 0.05626 0.05687 0.05756 0.05861 0.05964 Eigenvalues --- 0.05980 0.06030 0.06293 0.06399 0.06647 Eigenvalues --- 0.07074 0.07114 0.07171 0.07532 0.07821 Eigenvalues --- 0.07980 0.08416 0.08543 0.09150 0.09980 Eigenvalues --- 0.10137 0.10456 0.11137 0.11993 0.12071 Eigenvalues --- 0.13170 0.13687 0.14106 0.14323 0.14785 Eigenvalues --- 0.15031 0.15426 0.15525 0.15859 0.15933 Eigenvalues --- 0.15959 0.15987 0.15995 0.16000 0.16002 Eigenvalues --- 0.16007 0.16019 0.16047 0.16062 0.16107 Eigenvalues --- 0.16132 0.16277 0.16690 0.16972 0.17300 Eigenvalues --- 0.17749 0.18044 0.18368 0.19348 0.19488 Eigenvalues --- 0.19996 0.20705 0.20911 0.21725 0.21910 Eigenvalues --- 0.22082 0.22604 0.23329 0.23446 0.23556 Eigenvalues --- 0.23643 0.23843 0.24121 0.24853 0.24912 Eigenvalues --- 0.24977 0.25004 0.25123 0.25176 0.25253 Eigenvalues --- 0.25620 0.25987 0.26576 0.26734 0.27465 Eigenvalues --- 0.27735 0.28150 0.28649 0.29232 0.30204 Eigenvalues --- 0.31744 0.33289 0.33897 0.34010 0.34096 Eigenvalues --- 0.34193 0.34221 0.34236 0.34283 0.34325 Eigenvalues --- 0.34349 0.34403 0.34486 0.34504 0.34638 Eigenvalues --- 0.34672 0.35068 0.35494 0.37136 0.37556 Eigenvalues --- 0.38564 0.38846 0.39675 0.40227 0.40678 Eigenvalues --- 0.40870 0.41625 0.42086 0.42543 0.43260 Eigenvalues --- 0.43845 0.44139 0.44529 0.48389 0.48404 Eigenvalues --- 0.49222 0.49596 0.50236 0.50845 0.51000 Eigenvalues --- 0.51174 0.51322 0.51437 0.51569 0.52261 Eigenvalues --- 0.52923 0.53186 0.53786 0.55259 0.55566 Eigenvalues --- 0.55872 0.56784 0.56866 0.57158 0.58700 Eigenvalues --- 0.61037 0.61157 0.61164 0.63330 0.64895 Eigenvalues --- 0.68985 0.71651 0.76825 0.78425 0.85542 Eigenvalues --- 0.91230 0.93905 0.95277 0.96169 0.99169 Eigenvalues --- 0.99571 1.00530 1.227711000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 DIIS coeff's: 1.68080 -0.43853 -0.69698 0.41788 0.03958 DIIS coeff's: 0.05461 0.00487 -0.13862 0.04042 0.03597 Cosine: 0.907 > 0.500 Length: 1.290 GDIIS step was calculated using 10 of the last 10 vectors. Iteration 1 RMS(Cart)= 0.00801190 RMS(Int)= 0.00002170 Iteration 2 RMS(Cart)= 0.00005350 RMS(Int)= 0.00000282 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000282 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.53683 0.00004 0.00008 -0.00003 0.00005 2.53688 R2 2.52683 -0.00000 -0.00006 0.00005 -0.00001 2.52682 R3 2.05642 0.00002 0.00001 0.00001 0.00002 2.05644 R4 2.47912 0.00005 0.00007 0.00003 0.00010 2.47922 R5 2.62837 -0.00013 -0.00020 -0.00005 -0.00026 2.62811 R6 2.04361 0.00000 -0.00007 0.00005 -0.00001 2.04359 R7 2.85640 0.00000 0.00001 -0.00005 -0.00003 2.85637 R8 2.87221 0.00003 0.00011 -0.00004 0.00007 2.87228 R9 2.08543 -0.00001 -0.00005 -0.00005 -0.00010 2.08533 R10 2.09162 0.00001 0.00009 0.00001 0.00010 2.09171 R11 2.52848 0.00001 0.00007 -0.00001 0.00006 2.52854 R12 2.05225 0.00003 -0.00004 0.00004 -0.00001 2.05225 R13 2.65141 -0.00005 -0.00019 0.00006 -0.00013 2.65128 R14 2.04637 -0.00002 -0.00010 -0.00003 -0.00013 2.04624 R15 2.55430 0.00003 -0.00002 0.00007 0.00005 2.55435 R16 2.60152 -0.00012 -0.00005 -0.00008 -0.00014 2.60138 R17 2.05044 0.00004 -0.00001 0.00003 0.00002 2.05046 R18 2.86109 -0.00020 -0.00044 0.00028 -0.00016 2.86092 R19 2.74409 0.00006 0.00010 -0.00009 0.00002 2.74410 R20 2.06361 -0.00004 -0.00007 0.00002 -0.00005 2.06357 R21 2.06340 0.00001 0.00014 -0.00006 0.00008 2.06348 R22 2.85764 0.00007 0.00004 0.00019 0.00023 2.85787 R23 2.75648 -0.00004 -0.00008 -0.00006 -0.00014 2.75635 R24 2.06343 -0.00001 -0.00001 -0.00000 -0.00001 2.06341 R25 2.06768 0.00001 0.00004 -0.00005 -0.00001 2.06767 R26 2.66464 0.00004 0.00008 0.00007 0.00015 2.66478 R27 2.64209 -0.00000 0.00003 -0.00004 -0.00000 2.64209 R28 2.61178 -0.00003 -0.00009 -0.00002 -0.00011 2.61167 R29 2.56657 0.00003 -0.00017 -0.00008 -0.00025 2.56632 R30 2.54271 -0.00002 -0.00005 0.00001 -0.00004 2.54267 R31 2.53563 -0.00002 0.00000 0.00007 0.00007 2.53570 R32 2.61553 -0.00005 0.00000 0.00006 0.00006 2.61559 R33 2.90156 -0.00009 -0.00007 -0.00007 -0.00014 2.90142 R34 2.71219 0.00017 0.00065 0.00008 0.00073 2.71292 R35 2.07331 0.00000 -0.00016 0.00004 -0.00012 2.07319 R36 2.91122 0.00015 0.00031 0.00000 0.00031 2.91153 R37 2.70032 0.00012 0.00013 0.00025 0.00038 2.70070 R38 2.07345 -0.00001 0.00005 -0.00014 -0.00008 2.07336 R39 2.91632 -0.00002 0.00006 -0.00002 0.00004 2.91635 R40 2.68976 0.00009 -0.00003 0.00014 0.00010 2.68986 R41 2.07518 -0.00004 -0.00009 -0.00002 -0.00012 2.07507 R42 2.91555 0.00001 -0.00018 -0.00005 -0.00022 2.91532 R43 2.63689 -0.00009 -0.00018 -0.00005 -0.00023 2.63666 R44 2.07427 0.00003 0.00009 -0.00006 0.00003 2.07430 R45 2.89962 0.00007 -0.00001 0.00038 0.00037 2.89998 R46 2.67243 -0.00002 0.00039 -0.00010 0.00030 2.67273 R47 2.07110 -0.00004 -0.00009 -0.00005 -0.00015 2.07095 R48 2.95717 0.00018 0.00025 0.00008 0.00033 2.95749 R49 2.68490 -0.00014 -0.00016 -0.00012 -0.00029 2.68461 R50 2.07188 0.00001 0.00005 0.00002 0.00007 2.07195 R51 2.78014 0.00002 0.00016 0.00004 0.00020 2.78034 R52 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-0.00000 -0.00002 0.00015 0.00014 -0.00455 D80 3.14035 0.00002 0.00086 0.00037 0.00123 3.14158 D81 0.02300 0.00001 0.00039 0.00006 0.00045 0.02346 D82 3.03204 0.00003 0.00060 0.00051 0.00111 3.03315 D83 -3.12145 -0.00000 -0.00034 -0.00012 -0.00046 -3.12191 D84 -0.11241 0.00001 -0.00012 0.00032 0.00020 -0.11222 D85 -2.65389 -0.00002 0.00145 -0.00023 0.00122 -2.65267 D86 1.54722 -0.00005 0.00169 -0.00063 0.00107 1.54828 D87 -0.60008 -0.00002 0.00180 -0.00019 0.00162 -0.59846 D88 -0.54750 0.00001 0.00116 0.00034 0.00151 -0.54600 D89 -2.62958 -0.00002 0.00141 -0.00006 0.00135 -2.62823 D90 1.50631 0.00001 0.00152 0.00038 0.00190 1.50821 D91 1.49030 -0.00001 0.00095 0.00004 0.00099 1.49129 D92 -0.59178 -0.00004 0.00119 -0.00036 0.00083 -0.59094 D93 -2.73907 -0.00000 0.00130 0.00008 0.00138 -2.73769 D94 2.38564 -0.00011 -0.00193 -0.00030 -0.00222 2.38342 D95 0.23636 -0.00000 -0.00200 -0.00013 -0.00212 0.23424 D96 -1.79945 -0.00004 -0.00210 0.00019 -0.00191 -1.80135 D97 -2.84698 0.00007 0.00026 0.00115 0.00141 -2.84557 D98 1.22738 0.00003 0.00022 0.00076 0.00098 1.22836 D99 -0.85711 0.00003 0.00016 0.00099 0.00115 -0.85597 D100 -0.73970 0.00002 -0.00002 0.00085 0.00083 -0.73887 D101 -2.94852 -0.00002 -0.00006 0.00046 0.00040 -2.94813 D102 1.25017 -0.00002 -0.00012 0.00069 0.00056 1.25073 D103 1.30951 -0.00001 -0.00019 0.00083 0.00064 1.31015 D104 -0.89932 -0.00004 -0.00023 0.00044 0.00021 -0.89911 D105 -2.98381 -0.00005 -0.00029 0.00067 0.00038 -2.98344 D106 2.78164 -0.00000 -0.00146 -0.00165 -0.00311 2.77853 D107 0.65084 -0.00000 -0.00130 -0.00167 -0.00297 0.64787 D108 -1.37435 -0.00000 -0.00129 -0.00169 -0.00299 -1.37734 D109 0.63309 -0.00003 0.00003 -0.00051 -0.00048 0.63261 D110 -1.34864 0.00001 0.00042 -0.00072 -0.00030 -1.34895 D111 2.73758 -0.00000 0.00081 -0.00102 -0.00021 2.73736 D112 2.67349 -0.00003 -0.00046 -0.00041 -0.00087 2.67262 D113 0.69176 -0.00000 -0.00008 -0.00062 -0.00069 0.69106 D114 -1.50521 -0.00001 0.00031 -0.00092 -0.00060 -1.50581 D115 -1.42267 -0.00003 -0.00047 -0.00046 -0.00094 -1.42361 D116 2.87878 -0.00000 -0.00009 -0.00067 -0.00076 2.87802 D117 0.68181 -0.00001 0.00030 -0.00097 -0.00067 0.68114 D118 -2.80959 0.00005 -0.00362 -0.00104 -0.00465 -2.81424 D119 1.51677 0.00002 -0.00333 -0.00156 -0.00490 1.51188 D120 -0.66568 0.00002 -0.00346 -0.00153 -0.00499 -0.67066 D121 0.55164 -0.00001 0.00123 0.00033 0.00155 0.55319 D122 -1.48439 -0.00002 0.00150 0.00049 0.00198 -1.48240 D123 2.65975 -0.00004 0.00119 0.00038 0.00157 2.66132 D124 2.74102 0.00008 0.00103 0.00084 0.00187 2.74289 D125 0.70499 0.00006 0.00130 0.00100 0.00230 0.70730 D126 -1.43406 0.00004 0.00100 0.00090 0.00190 -1.43216 D127 -1.44114 0.00005 0.00129 0.00063 0.00192 -1.43922 D128 2.80602 0.00003 0.00156 0.00079 0.00235 2.80837 D129 0.66697 0.00001 0.00126 0.00069 0.00195 0.66891 D130 0.95310 -0.00006 -0.00228 -0.00046 -0.00274 0.95036 D131 -1.09739 -0.00010 -0.00207 -0.00103 -0.00310 -1.10050 D132 3.06269 -0.00007 -0.00225 -0.00081 -0.00307 3.05962 D133 1.55851 -0.00004 -0.00114 0.00061 -0.00053 1.55797 D134 -0.51822 0.00002 -0.00124 0.00056 -0.00068 -0.51890 D135 -2.58962 -0.00002 -0.00134 0.00068 -0.00067 -2.59029 D136 -2.72259 -0.00002 -0.00147 0.00093 -0.00053 -2.72313 D137 1.48386 0.00004 -0.00157 0.00089 -0.00068 1.48318 D138 -0.58754 0.00000 -0.00167 0.00100 -0.00067 -0.58821 D139 -0.57366 -0.00006 -0.00171 0.00062 -0.00109 -0.57475 D140 -2.65038 0.00001 -0.00181 0.00058 -0.00124 -2.65162 D141 1.56140 -0.00003 -0.00191 0.00069 -0.00122 1.56017 D142 -0.61441 0.00000 0.00319 0.00193 0.00512 -0.60929 D143 -2.52509 0.00004 0.00343 0.00188 0.00530 -2.51979 D144 1.60711 0.00004 0.00314 0.00241 0.00555 1.61266 D145 1.93309 -0.00002 -0.00207 -0.00078 -0.00285 1.93024 D146 -0.19729 -0.00001 -0.00207 -0.00123 -0.00331 -0.20060 D147 -2.25745 -0.00002 -0.00206 -0.00121 -0.00327 -2.26072 D148 -2.37544 0.00001 -0.00221 -0.00092 -0.00313 -2.37857 D149 1.77736 0.00002 -0.00222 -0.00137 -0.00359 1.77377 D150 -0.28279 0.00000 -0.00221 -0.00135 -0.00355 -0.28635 D151 -0.19218 0.00000 -0.00226 -0.00079 -0.00305 -0.19523 D152 -2.32256 0.00001 -0.00227 -0.00124 -0.00351 -2.32607 D153 1.90047 -0.00000 -0.00226 -0.00122 -0.00347 1.89699 D154 -2.97779 -0.00000 -0.00244 -0.00039 -0.00284 -2.98063 D155 1.36369 -0.00000 -0.00219 -0.00028 -0.00247 1.36121 D156 -0.82109 0.00002 -0.00204 -0.00038 -0.00242 -0.82351 D157 -2.25423 -0.00004 -0.00098 -0.00036 -0.00135 -2.25557 D158 1.04803 -0.00003 -0.00124 -0.00089 -0.00213 1.04590 D159 -0.20157 -0.00001 -0.00096 -0.00017 -0.00112 -0.20269 D160 3.10069 -0.00001 -0.00122 -0.00069 -0.00190 3.09879 D161 1.87714 -0.00001 -0.00052 -0.00040 -0.00092 1.87622 D162 -1.10379 -0.00000 -0.00078 -0.00092 -0.00170 -1.10549 D163 0.18336 -0.00001 0.00204 -0.00025 0.00178 0.18514 D164 -1.93202 -0.00000 0.00195 -0.00055 0.00140 -1.93062 D165 2.27328 -0.00002 0.00168 -0.00036 0.00132 2.27459 D166 -1.09500 -0.00001 -0.00319 -0.00254 -0.00572 -1.10072 D167 2.01498 -0.00003 -0.00325 -0.00248 -0.00573 2.00926 D168 1.00690 0.00002 -0.00302 -0.00228 -0.00530 1.00159 D169 -2.16630 -0.00001 -0.00308 -0.00222 -0.00531 -2.17161 D170 3.08164 0.00000 -0.00324 -0.00216 -0.00539 3.07625 D171 -0.09156 -0.00002 -0.00330 -0.00210 -0.00539 -0.09695 D172 -0.28044 -0.00001 0.00208 0.00178 0.00386 -0.27657 D173 -2.48495 -0.00007 0.00169 0.00157 0.00326 -2.48169 D174 1.75911 -0.00003 0.00202 0.00162 0.00363 1.76274 D175 0.00226 -0.00000 0.00063 0.00045 0.00108 0.00335 D176 -3.11500 -0.00000 0.00073 0.00074 0.00147 -3.11352 D177 3.13830 0.00000 0.00080 0.00036 0.00116 3.13946 D178 0.02103 -0.00000 0.00090 0.00065 0.00155 0.02258 D179 2.98272 -0.00003 -0.00183 -0.00090 -0.00273 2.97998 D180 0.32107 0.00004 0.00378 0.00264 0.00643 0.32750 D181 -0.18246 -0.00002 -0.00193 -0.00118 -0.00311 -0.18556 D182 -2.84410 0.00005 0.00368 0.00237 0.00605 -2.83805 D183 2.98455 0.00005 0.00285 0.00322 0.00607 2.99062 D184 0.72040 0.00016 0.00307 0.00330 0.00637 0.72677 D185 -1.14703 0.00004 0.00365 0.00325 0.00689 -1.14014 D186 -0.08779 0.00012 0.00854 0.00725 0.01579 -0.07200 D187 -2.35353 0.00037 0.00876 0.00735 0.01611 -2.33742 D188 2.06815 0.00002 0.00840 0.00702 0.01542 2.08357 D189 2.41634 -0.00002 -0.00657 -0.00170 -0.00827 2.40807 D190 0.19029 0.00004 -0.00645 -0.00142 -0.00788 0.18241 D191 -2.03427 -0.00011 -0.00630 -0.00191 -0.00822 -2.04248 D192 3.01323 -0.00003 -0.00374 -0.00004 -0.00379 3.00944 D193 0.76872 0.00009 -0.00373 -0.00049 -0.00422 0.76450 D194 -1.44791 -0.00022 -0.00415 -0.00064 -0.00479 -1.45270 D195 2.92219 -0.00002 0.00383 0.00081 0.00463 2.92683 D196 -1.21899 -0.00006 0.00401 0.00025 0.00426 -1.21472 D197 1.03621 -0.00001 0.00327 0.00043 0.00370 1.03990 D198 -2.43048 -0.00000 -0.00086 -0.00067 -0.00153 -2.43201 D199 -0.23427 -0.00007 -0.00117 -0.00087 -0.00204 -0.23631 D200 2.03889 0.00008 -0.00114 -0.00125 -0.00239 2.03650 Item Value Threshold Converged? Maximum Force 0.000435 0.002500 YES RMS Force 0.000072 0.001667 YES Maximum Displacement 0.050412 0.010000 NO RMS Displacement 0.008015 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H29N7O14P2)] Deg. of freedom 213 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.929206 4.003419 -0.206737 2 6 0 -3.287123 1.675247 0.365566 3 6 0 8.267532 1.741280 -1.162407 4 6 0 7.121673 1.330764 -2.058619 5 6 0 5.948787 0.884254 -1.594577 6 6 0 6.695585 1.032098 0.660026 7 6 0 -3.073614 -2.283267 -0.286014 8 6 0 2.258456 -1.909066 -1.681641 9 6 0 -4.324111 3.445021 -0.193003 10 6 0 -4.772538 4.717694 -0.602540 11 6 0 -5.318583 2.536022 0.180518 12 6 0 -4.395910 -1.897319 0.342143 13 6 0 2.609766 -0.870620 -0.639852 14 6 0 -5.441952 -1.408039 -0.669662 15 6 0 2.362020 0.574104 -1.114404 16 6 0 -6.292698 -0.459195 0.200739 17 6 0 3.198538 1.350509 -0.076412 18 6 0 -5.223987 0.165120 1.107985 19 6 0 4.369035 0.362799 0.245627 20 6 0 7.913961 1.489052 0.294163 21 6 0 8.878577 1.719751 1.397172 22 7 0 -3.915786 5.680487 -1.030648 23 7 0 10.120211 2.183393 1.015952 24 7 0 -6.092366 4.979242 -0.593598 25 7 0 -6.641621 2.759586 0.190881 26 7 0 -3.063396 2.892179 -0.070578 27 7 0 -4.637210 1.380978 0.523104 28 7 0 5.679388 0.748874 -0.224359 29 8 0 -6.184057 -2.520811 -1.156619 30 8 0 1.021503 0.937505 -1.247488 31 8 0 -7.156035 -1.224963 1.018435 32 8 0 2.356972 1.525582 1.054659 33 8 0 -0.777741 -2.077980 2.728419 34 8 0 0.942259 -5.274059 -0.342176 35 8 0 8.626282 1.496213 2.581228 36 8 0 -0.636379 -0.668196 0.574705 37 8 0 -0.470178 -3.527059 -1.702299 38 8 0 -4.204727 -0.808022 1.257495 39 8 0 4.005976 -0.896199 -0.335849 40 8 0 -2.185619 -2.785467 0.747380 41 8 0 2.081950 -3.234369 -1.098615 42 8 0 0.330210 -3.099937 0.747921 43 15 0 -0.836692 -2.021018 1.132343 44 15 0 0.624614 -3.751820 -0.733588 45 1 0 -7.985463 4.264968 -0.218539 46 1 0 -2.524127 0.942269 0.589300 47 1 0 9.179475 1.187027 -1.443296 48 1 0 8.516959 2.805573 -1.336380 49 1 0 7.262957 1.387411 -3.133901 50 1 0 5.148951 0.564576 -2.250759 51 1 0 6.487861 0.863865 1.711641 52 1 0 -3.207539 -3.095673 -1.003305 53 1 0 -2.608143 -1.431654 -0.786454 54 1 0 3.068183 -2.018762 -2.405918 55 1 0 1.338836 -1.613433 -2.195542 56 1 0 -4.808877 -2.753345 0.890112 57 1 0 2.017929 -1.043942 0.267609 58 1 0 -4.964665 -0.858452 -1.491810 59 1 0 2.817377 0.706845 -2.104310 60 1 0 -6.841358 0.300613 -0.367290 61 1 0 3.570679 2.310349 -0.453735 62 1 0 -5.640143 0.404723 2.090700 63 1 0 4.442543 0.264079 1.335476 64 1 0 -4.276760 6.617709 -1.132150 65 1 0 -2.927807 5.556206 -0.865480 66 1 0 10.726105 2.478463 1.769117 67 1 0 10.268425 2.611939 0.114558 68 1 0 -6.617179 -2.260054 -1.984513 69 1 0 0.567694 0.759935 -0.402280 70 1 0 -7.408443 -2.000359 0.484418 71 1 0 2.787452 2.132987 1.674797 72 1 0 -1.040636 -2.938650 3.095893 73 1 0 0.297759 -5.861468 -0.770546 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0977735 0.0305145 0.0251126 726 basis functions, 1396 primitive gaussians, 726 cartesian basis functions 173 alpha electrons 173 beta electrons nuclear repulsion energy 6149.5542007384 Hartrees. NAtoms= 73 NActive= 73 NUniq= 73 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 1.94D+04 ExpMxC= 2.91D+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) = -2936.90454495 A.U. after 10 cycles Convg = 0.3972D-08 -V/T = 2.0078 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000351324 RMS 0.000051181 Step number 62 out of a maximum of 421 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.64D+00 RLast= 4.70D-02 DXMaxT set to 3.54D-01 Eigenvalues --- 0.00155 0.00198 0.00208 0.00364 0.00371 Eigenvalues --- 0.00508 0.00570 0.00620 0.00763 0.00871 Eigenvalues --- 0.00964 0.01043 0.01106 0.01306 0.01375 Eigenvalues --- 0.01465 0.01713 0.01831 0.01898 0.01994 Eigenvalues --- 0.02118 0.02193 0.02236 0.02276 0.02318 Eigenvalues --- 0.02338 0.02372 0.02421 0.02462 0.02553 Eigenvalues --- 0.02625 0.02709 0.02740 0.02843 0.03107 Eigenvalues --- 0.03132 0.03159 0.03252 0.03357 0.03641 Eigenvalues --- 0.03678 0.03815 0.03992 0.04313 0.04499 Eigenvalues --- 0.04624 0.04845 0.04922 0.05059 0.05064 Eigenvalues --- 0.05121 0.05348 0.05356 0.05479 0.05588 Eigenvalues --- 0.05637 0.05691 0.05738 0.05864 0.05950 Eigenvalues --- 0.05986 0.06029 0.06289 0.06452 0.06638 Eigenvalues --- 0.07071 0.07118 0.07222 0.07515 0.07924 Eigenvalues --- 0.08179 0.08418 0.08584 0.09145 0.09978 Eigenvalues --- 0.10146 0.10489 0.11140 0.11983 0.12069 Eigenvalues --- 0.13122 0.13657 0.14115 0.14294 0.14665 Eigenvalues --- 0.15037 0.15415 0.15567 0.15864 0.15933 Eigenvalues --- 0.15952 0.15988 0.15996 0.15998 0.16001 Eigenvalues --- 0.16006 0.16016 0.16039 0.16060 0.16093 Eigenvalues --- 0.16119 0.16274 0.16706 0.16795 0.17317 Eigenvalues --- 0.17691 0.18035 0.18380 0.19181 0.19411 Eigenvalues --- 0.19993 0.20689 0.20843 0.21593 0.21786 Eigenvalues --- 0.22008 0.22690 0.23109 0.23364 0.23530 Eigenvalues --- 0.23633 0.23834 0.24174 0.24850 0.24911 Eigenvalues --- 0.24987 0.24995 0.25082 0.25172 0.25253 Eigenvalues --- 0.25671 0.25827 0.26597 0.27016 0.27453 Eigenvalues --- 0.27739 0.28146 0.28650 0.29263 0.30051 Eigenvalues --- 0.31744 0.32880 0.33879 0.34088 0.34146 Eigenvalues --- 0.34195 0.34230 0.34245 0.34290 0.34308 Eigenvalues --- 0.34342 0.34380 0.34499 0.34529 0.34603 Eigenvalues --- 0.34695 0.34927 0.36063 0.37142 0.37417 Eigenvalues --- 0.38414 0.39311 0.39924 0.40225 0.40647 Eigenvalues --- 0.40797 0.41560 0.42004 0.42670 0.43267 Eigenvalues --- 0.43639 0.44148 0.44526 0.48390 0.48404 Eigenvalues --- 0.49246 0.49575 0.50228 0.50844 0.50927 Eigenvalues --- 0.51153 0.51230 0.51437 0.51561 0.52263 Eigenvalues --- 0.52898 0.53168 0.53663 0.55251 0.55495 Eigenvalues --- 0.55914 0.56084 0.56899 0.57056 0.58273 Eigenvalues --- 0.61001 0.61152 0.61159 0.63317 0.64841 Eigenvalues --- 0.68464 0.71346 0.76816 0.78341 0.87572 Eigenvalues --- 0.91260 0.93483 0.95287 0.96138 0.99156 Eigenvalues --- 0.99607 1.00319 1.243641000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 DIIS coeff's: 1.98504 -0.62007 -0.68326 0.35149 0.05877 DIIS coeff's: -0.04898 -0.02350 0.01643 -0.04956 0.02279 DIIS coeff's: -0.00914 Cosine: 0.932 > 0.500 Length: 1.328 GDIIS step was calculated using 11 of the last 11 vectors. Iteration 1 RMS(Cart)= 0.01561138 RMS(Int)= 0.00004563 Iteration 2 RMS(Cart)= 0.00012759 RMS(Int)= 0.00000170 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000170 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.53688 0.00003 0.00009 -0.00003 0.00007 2.53694 R2 2.52682 -0.00002 -0.00002 0.00000 -0.00002 2.52680 R3 2.05644 0.00001 0.00006 -0.00004 0.00003 2.05647 R4 2.47922 0.00002 0.00013 0.00003 0.00016 2.47938 R5 2.62811 -0.00007 -0.00019 -0.00015 -0.00034 2.62777 R6 2.04359 0.00001 0.00007 -0.00003 0.00004 2.04364 R7 2.85637 0.00001 -0.00004 0.00002 -0.00002 2.85635 R8 2.87228 0.00001 0.00013 -0.00007 0.00006 2.87233 R9 2.08533 -0.00001 -0.00011 -0.00002 -0.00013 2.08520 R10 2.09171 0.00001 0.00010 0.00001 0.00011 2.09182 R11 2.52854 -0.00001 0.00005 -0.00001 0.00005 2.52859 R12 2.05225 0.00003 0.00003 -0.00000 0.00003 2.05228 R13 2.65128 -0.00001 -0.00009 -0.00004 -0.00012 2.65116 R14 2.04624 0.00002 -0.00009 0.00000 -0.00009 2.04615 R15 2.55435 0.00003 0.00002 0.00007 0.00009 2.55444 R16 2.60138 -0.00009 -0.00016 -0.00009 -0.00025 2.60113 R17 2.05046 0.00003 0.00005 -0.00000 0.00005 2.05051 R18 2.86092 -0.00023 -0.00053 0.00004 -0.00048 2.86044 R19 2.74410 -0.00007 -0.00014 -0.00006 -0.00021 2.74389 R20 2.06357 -0.00000 -0.00007 0.00007 -0.00000 2.06356 R21 2.06348 -0.00000 0.00006 -0.00003 0.00003 2.06351 R22 2.85787 0.00005 0.00023 0.00011 0.00035 2.85822 R23 2.75635 -0.00007 -0.00024 -0.00004 -0.00028 2.75606 R24 2.06341 -0.00000 0.00001 0.00000 0.00001 2.06342 R25 2.06767 -0.00000 -0.00001 -0.00004 -0.00005 2.06762 R26 2.66478 0.00001 0.00018 -0.00004 0.00014 2.66492 R27 2.64209 -0.00001 -0.00004 0.00001 -0.00003 2.64206 R28 2.61167 0.00000 -0.00012 -0.00001 -0.00013 2.61154 R29 2.56632 0.00001 -0.00021 -0.00005 -0.00026 2.56606 R30 2.54267 -0.00001 -0.00003 -0.00001 -0.00004 2.54263 R31 2.53570 -0.00004 0.00003 0.00005 0.00008 2.53578 R32 2.61559 -0.00005 0.00002 0.00003 0.00005 2.61564 R33 2.90142 -0.00004 -0.00028 0.00019 -0.00009 2.90133 R34 2.71292 -0.00002 0.00064 -0.00014 0.00050 2.71342 R35 2.07319 0.00002 -0.00006 0.00000 -0.00005 2.07313 R36 2.91153 0.00005 0.00043 -0.00022 0.00022 2.91175 R37 2.70070 0.00008 0.00036 0.00018 0.00055 2.70125 R38 2.07336 0.00002 -0.00009 -0.00001 -0.00010 2.07327 R39 2.91635 -0.00007 -0.00006 -0.00026 -0.00031 2.91604 R40 2.68986 0.00008 0.00026 -0.00000 0.00025 2.69011 R41 2.07507 0.00000 -0.00016 0.00009 -0.00007 2.07499 R42 2.91532 0.00000 -0.00025 -0.00004 -0.00029 2.91503 R43 2.63666 -0.00001 -0.00027 0.00005 -0.00022 2.63645 R44 2.07430 0.00003 0.00009 0.00002 0.00011 2.07441 R45 2.89998 0.00002 0.00056 -0.00015 0.00041 2.90039 R46 2.67273 -0.00008 0.00030 -0.00008 0.00022 2.67295 R47 2.07095 -0.00001 -0.00015 -0.00003 -0.00019 2.07076 R48 2.95749 0.00008 0.00057 -0.00021 0.00035 2.95785 R49 2.68461 -0.00006 -0.00032 0.00004 -0.00028 2.68433 R50 2.07195 0.00000 0.00007 -0.00002 0.00005 2.07199 R51 2.78034 0.00001 -0.00003 0.00023 0.00020 2.78054 R52 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0.00003 0.00001 0.00003 -0.00452 D80 3.14158 -0.00001 0.00088 -0.00035 0.00054 -3.14107 D81 0.02346 -0.00001 0.00000 -0.00004 -0.00004 0.02342 D82 3.03315 0.00000 0.00114 -0.00012 0.00101 3.03416 D83 -3.12191 -0.00000 -0.00071 0.00026 -0.00045 -3.12236 D84 -0.11222 0.00001 0.00042 0.00017 0.00060 -0.11162 D85 -2.65267 0.00002 0.00126 -0.00029 0.00098 -2.65169 D86 1.54828 -0.00001 0.00095 -0.00021 0.00074 1.54903 D87 -0.59846 0.00000 0.00147 -0.00031 0.00116 -0.59730 D88 -0.54600 -0.00002 0.00143 0.00002 0.00145 -0.54455 D89 -2.62823 -0.00005 0.00111 0.00010 0.00122 -2.62701 D90 1.50821 -0.00004 0.00163 -0.00000 0.00163 1.50984 D91 1.49129 0.00002 0.00085 0.00025 0.00110 1.49239 D92 -0.59094 -0.00002 0.00053 0.00034 0.00087 -0.59008 D93 -2.73769 0.00000 0.00105 0.00023 0.00129 -2.73640 D94 2.38342 -0.00010 -0.00214 -0.00083 -0.00296 2.38046 D95 0.23424 0.00001 -0.00184 -0.00084 -0.00268 0.23156 D96 -1.80135 -0.00006 -0.00183 -0.00107 -0.00290 -1.80425 D97 -2.84557 0.00003 0.00135 -0.00018 0.00117 -2.84440 D98 1.22836 0.00003 0.00109 0.00001 0.00110 1.22946 D99 -0.85597 0.00001 0.00115 -0.00023 0.00092 -0.85505 D100 -0.73887 -0.00000 0.00020 -0.00005 0.00015 -0.73872 D101 -2.94813 -0.00000 -0.00007 0.00015 0.00008 -2.94805 D102 1.25073 -0.00002 -0.00001 -0.00010 -0.00011 1.25063 D103 1.31015 -0.00001 -0.00000 -0.00021 -0.00021 1.30994 D104 -0.89911 -0.00001 -0.00027 -0.00001 -0.00028 -0.89939 D105 -2.98344 -0.00003 -0.00021 -0.00025 -0.00046 -2.98390 D106 2.77853 0.00003 -0.00227 -0.00064 -0.00291 2.77562 D107 0.64787 0.00001 -0.00175 -0.00095 -0.00270 0.64517 D108 -1.37734 0.00001 -0.00199 -0.00084 -0.00282 -1.38016 D109 0.63261 -0.00003 -0.00068 0.00063 -0.00004 0.63257 D110 -1.34895 -0.00001 -0.00061 0.00052 -0.00009 -1.34904 D111 2.73736 -0.00002 -0.00034 0.00023 -0.00011 2.73726 D112 2.67262 -0.00002 -0.00112 0.00068 -0.00044 2.67218 D113 0.69106 -0.00001 -0.00105 0.00057 -0.00048 0.69058 D114 -1.50581 -0.00002 -0.00078 0.00028 -0.00050 -1.50631 D115 -1.42361 -0.00002 -0.00124 0.00065 -0.00058 -1.42419 D116 2.87802 -0.00000 -0.00117 0.00054 -0.00063 2.87739 D117 0.68114 -0.00001 -0.00090 0.00025 -0.00065 0.68050 D118 -2.81424 0.00005 -0.00246 0.00117 -0.00129 -2.81553 D119 1.51188 0.00003 -0.00278 0.00127 -0.00151 1.51036 D120 -0.67066 0.00003 -0.00267 0.00128 -0.00139 -0.67205 D121 0.55319 0.00000 0.00143 0.00095 0.00237 0.55556 D122 -1.48240 -0.00002 0.00178 0.00087 0.00265 -1.47976 D123 2.66132 -0.00003 0.00152 0.00064 0.00216 2.66348 D124 2.74289 0.00004 0.00177 0.00075 0.00252 2.74541 D125 0.70730 0.00002 0.00213 0.00067 0.00279 0.71009 D126 -1.43216 0.00001 0.00186 0.00044 0.00231 -1.42986 D127 -1.43922 0.00003 0.00205 0.00082 0.00287 -1.43635 D128 2.80837 0.00001 0.00241 0.00074 0.00314 2.81151 D129 0.66891 0.00000 0.00214 0.00051 0.00266 0.67157 D130 0.95036 -0.00006 -0.00272 -0.00014 -0.00285 0.94750 D131 -1.10050 -0.00008 -0.00298 0.00007 -0.00290 -1.10340 D132 3.05962 -0.00006 -0.00317 0.00011 -0.00305 3.05657 D133 1.55797 -0.00006 -0.00031 -0.00114 -0.00144 1.55653 D134 -0.51890 0.00001 -0.00032 -0.00122 -0.00153 -0.52043 D135 -2.59029 -0.00003 -0.00044 -0.00108 -0.00152 -2.59182 D136 -2.72313 -0.00004 -0.00033 -0.00107 -0.00140 -2.72452 D137 1.48318 0.00003 -0.00034 -0.00115 -0.00149 1.48170 D138 -0.58821 -0.00001 -0.00047 -0.00101 -0.00148 -0.58968 D139 -0.57475 -0.00005 -0.00102 -0.00082 -0.00183 -0.57658 D140 -2.65162 0.00002 -0.00102 -0.00090 -0.00192 -2.65354 D141 1.56017 -0.00002 -0.00115 -0.00076 -0.00191 1.55826 D142 -0.60929 -0.00001 0.00495 -0.00042 0.00454 -0.60475 D143 -2.51979 0.00002 0.00509 -0.00026 0.00483 -2.51496 D144 1.61266 0.00000 0.00537 -0.00029 0.00508 1.61774 D145 1.93024 -0.00002 -0.00200 -0.00195 -0.00395 1.92629 D146 -0.20060 0.00000 -0.00247 -0.00149 -0.00396 -0.20456 D147 -2.26072 -0.00002 -0.00212 -0.00214 -0.00427 -2.26499 D148 -2.37857 -0.00000 -0.00230 -0.00175 -0.00406 -2.38263 D149 1.77377 0.00002 -0.00277 -0.00130 -0.00407 1.76971 D150 -0.28635 -0.00000 -0.00242 -0.00195 -0.00438 -0.29073 D151 -0.19523 -0.00000 -0.00214 -0.00168 -0.00382 -0.19905 D152 -2.32607 0.00003 -0.00261 -0.00122 -0.00383 -2.32990 D153 1.89699 0.00000 -0.00226 -0.00187 -0.00414 1.89286 D154 -2.98063 0.00000 -0.00275 0.00088 -0.00187 -2.98250 D155 1.36121 0.00001 -0.00237 0.00096 -0.00141 1.35980 D156 -0.82351 0.00001 -0.00249 0.00099 -0.00150 -0.82501 D157 -2.25557 -0.00002 0.00111 -0.00208 -0.00097 -2.25654 D158 1.04590 -0.00002 -0.00019 -0.00198 -0.00217 1.04373 D159 -0.20269 -0.00001 0.00130 -0.00216 -0.00087 -0.20355 D160 3.09879 -0.00001 -0.00001 -0.00206 -0.00207 3.09672 D161 1.87622 -0.00001 0.00173 -0.00233 -0.00060 1.87562 D162 -1.10549 -0.00001 0.00043 -0.00223 -0.00181 -1.10729 D163 0.18514 -0.00002 0.00138 0.00128 0.00266 0.18780 D164 -1.93062 0.00004 0.00100 0.00163 0.00263 -1.92799 D165 2.27459 0.00001 0.00076 0.00159 0.00234 2.27694 D166 -1.10072 0.00001 -0.00326 -0.00302 -0.00628 -1.10701 D167 2.00926 -0.00003 -0.00293 -0.00297 -0.00590 2.00336 D168 1.00159 0.00002 -0.00287 -0.00337 -0.00624 0.99535 D169 -2.17161 -0.00001 -0.00254 -0.00331 -0.00586 -2.17747 D170 3.07625 0.00002 -0.00300 -0.00306 -0.00606 3.07019 D171 -0.09695 -0.00002 -0.00267 -0.00300 -0.00568 -0.10263 D172 -0.27657 -0.00001 0.00255 0.00155 0.00410 -0.27247 D173 -2.48169 -0.00002 0.00181 0.00229 0.00410 -2.47759 D174 1.76274 -0.00001 0.00199 0.00223 0.00421 1.76696 D175 0.00335 -0.00001 0.00093 -0.00007 0.00086 0.00421 D176 -3.11352 -0.00001 0.00170 -0.00053 0.00117 -3.11235 D177 3.13946 -0.00001 0.00091 0.00015 0.00106 3.14052 D178 0.02258 -0.00001 0.00169 -0.00032 0.00137 0.02395 D179 2.97998 -0.00001 -0.00226 -0.00099 -0.00325 2.97673 D180 0.32750 0.00003 0.00603 0.00163 0.00766 0.33516 D181 -0.18556 -0.00001 -0.00301 -0.00054 -0.00355 -0.18911 D182 -2.83805 0.00003 0.00528 0.00209 0.00737 -2.83068 D183 2.99062 0.00006 0.00719 0.00354 0.01074 3.00135 D184 0.72677 0.00013 0.00726 0.00333 0.01059 0.73736 D185 -1.14014 0.00005 0.00814 0.00348 0.01162 -1.12852 D186 -0.07200 0.00012 0.01795 0.00854 0.02649 -0.04551 D187 -2.33742 0.00022 0.01843 0.00864 0.02707 -2.31036 D188 2.08357 0.00015 0.01778 0.00871 0.02649 2.11006 D189 2.40807 0.00008 -0.00871 -0.00189 -0.01060 2.39747 D190 0.18241 0.00008 -0.00852 -0.00234 -0.01086 0.17155 D191 -2.04248 0.00005 -0.00853 -0.00206 -0.01059 -2.05307 D192 3.00944 0.00008 -0.00367 0.00021 -0.00346 3.00598 D193 0.76450 0.00008 -0.00395 -0.00014 -0.00409 0.76041 D194 -1.45270 -0.00001 -0.00462 -0.00043 -0.00505 -1.45774 D195 2.92683 -0.00005 0.00527 0.00040 0.00567 2.93249 D196 -1.21472 -0.00003 0.00510 0.00041 0.00551 -1.20921 D197 1.03990 -0.00005 0.00433 -0.00001 0.00432 1.04422 D198 -2.43201 -0.00007 -0.00038 -0.00034 -0.00072 -2.43273 D199 -0.23631 -0.00005 -0.00095 -0.00033 -0.00128 -0.23760 D200 2.03650 -0.00009 -0.00144 -0.00065 -0.00209 2.03441 Item Value Threshold Converged? Maximum Force 0.000351 0.002500 YES RMS Force 0.000051 0.001667 YES Maximum Displacement 0.072831 0.010000 NO RMS Displacement 0.015547 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H29N7O14P2)] Deg. of freedom 213 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.896274 4.023931 -0.206981 2 6 0 -3.267650 1.673314 0.359092 3 6 0 8.260127 1.731020 -1.160360 4 6 0 7.117600 1.309552 -2.055722 5 6 0 5.944460 0.864734 -1.590626 6 6 0 6.685993 1.032101 0.664188 7 6 0 -3.086990 -2.284154 -0.289562 8 6 0 2.256739 -1.918205 -1.678944 9 6 0 -4.294737 3.448327 -0.201349 10 6 0 -4.736459 4.722486 -0.613793 11 6 0 -5.293800 2.547457 0.179488 12 6 0 -4.403001 -1.889929 0.345994 13 6 0 2.603113 -0.878280 -0.636713 14 6 0 -5.451147 -1.394429 -0.660518 15 6 0 2.358332 0.566115 -1.114170 16 6 0 -6.290710 -0.438802 0.213022 17 6 0 3.191262 1.343091 -0.073950 18 6 0 -5.212471 0.179009 1.113787 19 6 0 4.361555 0.355778 0.250949 20 6 0 7.904382 1.488367 0.297339 21 6 0 8.866552 1.728408 1.400277 22 7 0 -3.875147 5.678134 -1.048272 23 7 0 10.108006 2.192629 1.017880 24 7 0 -6.054474 4.992752 -0.600739 25 7 0 -6.615337 2.779744 0.194241 26 7 0 -3.037430 2.887223 -0.082320 27 7 0 -4.618881 1.388957 0.523282 28 7 0 5.672249 0.740246 -0.219999 29 8 0 -6.203025 -2.503192 -1.141986 30 8 0 1.018797 0.930478 -1.253168 31 8 0 -7.155207 -1.197514 1.036251 32 8 0 2.346775 1.517213 1.054900 33 8 0 -0.791444 -2.085286 2.722750 34 8 0 0.927601 -5.281872 -0.345623 35 8 0 8.613193 1.511683 2.585368 36 8 0 -0.644436 -0.677482 0.568841 37 8 0 -0.472690 -3.528328 -1.710033 38 8 0 -4.200485 -0.801696 1.260594 39 8 0 3.998340 -0.904311 -0.326933 40 8 0 -2.195691 -2.793011 0.737557 41 8 0 2.076376 -3.242343 -1.094827 42 8 0 0.317531 -3.110905 0.745924 43 15 0 -0.847335 -2.029889 1.126794 44 15 0 0.616592 -3.758194 -0.736274 45 1 0 -7.950827 4.292435 -0.215852 46 1 0 -2.508516 0.936130 0.582253 47 1 0 9.174765 1.178197 -1.434956 48 1 0 8.505978 2.794952 -1.341837 49 1 0 7.261349 1.356985 -3.131138 50 1 0 5.146777 0.537806 -2.245777 51 1 0 6.476561 0.871210 1.716641 52 1 0 -3.231106 -3.095621 -1.005939 53 1 0 -2.618469 -1.435871 -0.792839 54 1 0 3.071257 -2.029324 -2.397618 55 1 0 1.340443 -1.623576 -2.199269 56 1 0 -4.818140 -2.743229 0.896509 57 1 0 2.007864 -1.050198 0.268720 58 1 0 -4.974942 -0.849124 -1.486085 59 1 0 2.818093 0.696882 -2.102366 60 1 0 -6.837208 0.324271 -0.352519 61 1 0 3.563911 2.303181 -0.450204 62 1 0 -5.622253 0.423998 2.097864 63 1 0 4.435088 0.260268 1.341149 64 1 0 -4.230565 6.616835 -1.155127 65 1 0 -2.887043 5.547531 -0.889130 66 1 0 10.709953 2.496429 1.770887 67 1 0 10.253460 2.621418 0.115991 68 1 0 -6.639974 -2.240339 -1.967200 69 1 0 0.560575 0.752066 -0.410548 70 1 0 -7.412416 -1.973955 0.505994 71 1 0 2.775820 2.123609 1.677024 72 1 0 -1.046772 -2.948042 3.090635 73 1 0 0.298242 -5.868310 -0.797167 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0975760 0.0306166 0.0251700 726 basis functions, 1396 primitive gaussians, 726 cartesian basis functions 173 alpha electrons 173 beta electrons nuclear repulsion energy 6152.1605553947 Hartrees. NAtoms= 73 NActive= 73 NUniq= 73 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 1.94D+04 ExpMxC= 2.91D+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) = -2936.90455734 A.U. after 10 cycles Convg = 0.4088D-08 -V/T = 2.0078 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000620275 RMS 0.000052243 Step number 63 out of a maximum of 421 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 2.17D+00 RLast= 6.73D-02 DXMaxT set to 3.54D-01 Eigenvalues --- 0.00129 0.00185 0.00205 0.00352 0.00369 Eigenvalues --- 0.00509 0.00576 0.00623 0.00736 0.00854 Eigenvalues --- 0.00951 0.01028 0.01128 0.01276 0.01335 Eigenvalues --- 0.01393 0.01618 0.01830 0.01898 0.01990 Eigenvalues --- 0.02118 0.02184 0.02228 0.02238 0.02285 Eigenvalues --- 0.02338 0.02358 0.02405 0.02459 0.02548 Eigenvalues --- 0.02626 0.02705 0.02727 0.02844 0.03092 Eigenvalues --- 0.03118 0.03149 0.03243 0.03321 0.03647 Eigenvalues --- 0.03675 0.03812 0.03996 0.04308 0.04419 Eigenvalues --- 0.04598 0.04674 0.04935 0.05062 0.05067 Eigenvalues --- 0.05135 0.05343 0.05360 0.05469 0.05585 Eigenvalues --- 0.05623 0.05692 0.05734 0.05860 0.05930 Eigenvalues --- 0.05976 0.06067 0.06298 0.06423 0.06684 Eigenvalues --- 0.07085 0.07121 0.07212 0.07438 0.07862 Eigenvalues --- 0.08005 0.08405 0.08570 0.09171 0.09979 Eigenvalues --- 0.10126 0.10408 0.11137 0.11995 0.12069 Eigenvalues --- 0.13098 0.13622 0.14085 0.14116 0.14639 Eigenvalues --- 0.14975 0.15443 0.15575 0.15859 0.15940 Eigenvalues --- 0.15968 0.15987 0.15996 0.15999 0.16001 Eigenvalues --- 0.16008 0.16018 0.16060 0.16074 0.16084 Eigenvalues --- 0.16167 0.16270 0.16707 0.16839 0.17310 Eigenvalues --- 0.17636 0.18067 0.18373 0.19211 0.19426 Eigenvalues --- 0.20007 0.20537 0.20778 0.21373 0.21781 Eigenvalues --- 0.21996 0.22656 0.23089 0.23367 0.23528 Eigenvalues --- 0.23649 0.23836 0.24142 0.24875 0.24909 Eigenvalues --- 0.24985 0.25010 0.25051 0.25169 0.25212 Eigenvalues --- 0.25667 0.25782 0.26576 0.27378 0.27583 Eigenvalues --- 0.27836 0.28170 0.28657 0.29363 0.29800 Eigenvalues --- 0.31468 0.31680 0.33881 0.34069 0.34123 Eigenvalues --- 0.34180 0.34200 0.34232 0.34286 0.34299 Eigenvalues --- 0.34333 0.34357 0.34498 0.34519 0.34599 Eigenvalues --- 0.34704 0.34800 0.35927 0.37128 0.37519 Eigenvalues --- 0.38478 0.39333 0.39633 0.40198 0.40643 Eigenvalues --- 0.41028 0.41437 0.41786 0.42448 0.43259 Eigenvalues --- 0.43428 0.44126 0.44529 0.48392 0.48404 Eigenvalues --- 0.49229 0.49607 0.50168 0.50770 0.50955 Eigenvalues --- 0.51191 0.51258 0.51438 0.51553 0.52220 Eigenvalues --- 0.52883 0.53175 0.53592 0.55292 0.55548 Eigenvalues --- 0.55855 0.56314 0.56873 0.57202 0.57648 Eigenvalues --- 0.61014 0.61152 0.61164 0.63308 0.64866 Eigenvalues --- 0.70200 0.71409 0.76812 0.78349 0.87939 Eigenvalues --- 0.91562 0.95206 0.95586 0.96338 0.99054 Eigenvalues --- 0.99301 1.00042 1.302831000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 DIIS coeff's: 2.12027 -1.10991 -0.34789 0.44678 -0.05004 DIIS coeff's: -0.22012 0.16281 0.04054 -0.03514 0.03500 DIIS coeff's: -0.01601 -0.02631 Cosine: 0.942 > 0.500 Length: 1.138 GDIIS step was calculated using 12 of the last 12 vectors. Iteration 1 RMS(Cart)= 0.02032009 RMS(Int)= 0.00007888 Iteration 2 RMS(Cart)= 0.00021855 RMS(Int)= 0.00000434 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000434 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.53694 -0.00001 0.00004 0.00000 0.00005 2.53699 R2 2.52680 -0.00002 -0.00001 -0.00003 -0.00004 2.52676 R3 2.05647 0.00001 0.00003 -0.00002 0.00001 2.05648 R4 2.47938 -0.00002 0.00017 -0.00001 0.00016 2.47954 R5 2.62777 0.00001 -0.00036 -0.00004 -0.00039 2.62737 R6 2.04364 0.00001 0.00006 -0.00000 0.00006 2.04370 R7 2.85635 0.00002 -0.00002 0.00002 -0.00000 2.85635 R8 2.87233 0.00000 0.00005 -0.00001 0.00004 2.87237 R9 2.08520 0.00000 -0.00012 -0.00003 -0.00015 2.08505 R10 2.09182 0.00000 0.00010 0.00004 0.00014 2.09196 R11 2.52859 -0.00002 0.00004 -0.00001 0.00003 2.52862 R12 2.05228 0.00002 0.00006 -0.00003 0.00003 2.05230 R13 2.65116 0.00003 -0.00003 -0.00006 -0.00009 2.65106 R14 2.04615 0.00002 -0.00006 -0.00005 -0.00011 2.04604 R15 2.55444 0.00003 0.00007 0.00007 0.00014 2.55458 R16 2.60113 -0.00002 -0.00025 -0.00007 -0.00032 2.60081 R17 2.05051 0.00002 0.00008 -0.00003 0.00005 2.05056 R18 2.86044 -0.00004 -0.00036 -0.00005 -0.00041 2.86004 R19 2.74389 -0.00008 -0.00021 -0.00013 -0.00034 2.74356 R20 2.06356 0.00003 0.00000 0.00007 0.00007 2.06364 R21 2.06351 -0.00000 0.00000 0.00003 0.00003 2.06354 R22 2.85822 -0.00000 0.00046 -0.00009 0.00036 2.85858 R23 2.75606 -0.00002 -0.00028 -0.00007 -0.00034 2.75572 R24 2.06342 0.00000 -0.00001 0.00002 0.00001 2.06343 R25 2.06762 -0.00000 -0.00003 -0.00002 -0.00005 2.06757 R26 2.66492 -0.00001 0.00012 0.00001 0.00012 2.66505 R27 2.64206 -0.00000 -0.00002 -0.00000 -0.00003 2.64203 R28 2.61154 0.00003 -0.00014 0.00003 -0.00011 2.61142 R29 2.56606 0.00000 -0.00024 -0.00011 -0.00035 2.56571 R30 2.54263 0.00001 -0.00005 0.00005 0.00000 2.54264 R31 2.53578 -0.00003 0.00010 -0.00001 0.00009 2.53587 R32 2.61564 -0.00001 0.00009 0.00001 0.00011 2.61575 R33 2.90133 0.00003 -0.00008 0.00011 0.00004 2.90136 R34 2.71342 -0.00015 0.00046 -0.00028 0.00018 2.71360 R35 2.07313 0.00002 -0.00005 0.00006 0.00000 2.07314 R36 2.91175 -0.00005 0.00022 -0.00014 0.00009 2.91183 R37 2.70125 0.00005 0.00058 0.00007 0.00066 2.70191 R38 2.07327 0.00002 -0.00012 0.00004 -0.00008 2.07319 R39 2.91604 -0.00003 -0.00025 -0.00003 -0.00028 2.91576 R40 2.69011 0.00004 0.00033 0.00008 0.00042 2.69053 R41 2.07499 0.00002 -0.00010 0.00001 -0.00008 2.07491 R42 2.91503 0.00001 -0.00026 0.00014 -0.00012 2.91492 R43 2.63645 0.00005 -0.00013 -0.00001 -0.00014 2.63630 R44 2.07441 -0.00001 0.00009 0.00000 0.00009 2.07450 R45 2.90039 -0.00007 0.00036 -0.00016 0.00020 2.90058 R46 2.67295 -0.00012 0.00006 -0.00006 -0.00001 2.67294 R47 2.07076 0.00002 -0.00024 0.00008 -0.00015 2.07061 R48 2.95785 -0.00002 0.00037 0.00003 0.00041 2.95825 R49 2.68433 -0.00000 -0.00026 -0.00013 -0.00040 2.68393 R50 2.07199 -0.00000 0.00005 -0.00001 0.00004 2.07203 R51 2.78054 -0.00001 0.00020 0.00013 0.00033 2.78088 R52 2.67745 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0.00001 0.00127 -0.00023 0.00104 1.23051 D99 -0.85505 -0.00001 0.00104 -0.00021 0.00082 -0.85423 D100 -0.73872 0.00001 0.00043 -0.00025 0.00018 -0.73855 D101 -2.94805 0.00002 0.00033 -0.00031 0.00002 -2.94803 D102 1.25063 -0.00000 0.00010 -0.00029 -0.00020 1.25043 D103 1.30994 0.00001 -0.00001 -0.00026 -0.00027 1.30966 D104 -0.89939 0.00002 -0.00011 -0.00032 -0.00043 -0.89982 D105 -2.98390 -0.00000 -0.00034 -0.00031 -0.00065 -2.98455 D106 2.77562 0.00004 -0.00253 0.00102 -0.00152 2.77410 D107 0.64517 -0.00000 -0.00231 0.00068 -0.00163 0.64354 D108 -1.38016 0.00002 -0.00230 0.00072 -0.00158 -1.38174 D109 0.63257 -0.00002 -0.00030 -0.00014 -0.00044 0.63213 D110 -1.34904 -0.00002 -0.00030 -0.00040 -0.00070 -1.34973 D111 2.73726 -0.00002 -0.00036 -0.00038 -0.00074 2.73652 D112 2.67218 -0.00000 -0.00066 -0.00013 -0.00079 2.67139 D113 0.69058 0.00000 -0.00066 -0.00039 -0.00105 0.68953 D114 -1.50631 -0.00001 -0.00072 -0.00037 -0.00109 -1.50740 D115 -1.42419 0.00001 -0.00090 -0.00001 -0.00091 -1.42510 D116 2.87739 0.00001 -0.00090 -0.00027 -0.00117 2.87622 D117 0.68050 0.00000 -0.00096 -0.00025 -0.00121 0.67929 D118 -2.81553 0.00003 0.00082 0.00132 0.00214 -2.81338 D119 1.51036 0.00003 0.00056 0.00124 0.00180 1.51216 D120 -0.67205 0.00003 0.00077 0.00123 0.00200 -0.67006 D121 0.55556 -0.00000 0.00159 -0.00020 0.00139 0.55695 D122 -1.47976 -0.00002 0.00187 -0.00033 0.00154 -1.47821 D123 2.66348 -0.00000 0.00136 -0.00023 0.00113 2.66462 D124 2.74541 0.00000 0.00192 -0.00020 0.00172 2.74712 D125 0.71009 -0.00002 0.00220 -0.00033 0.00187 0.71196 D126 -1.42986 -0.00000 0.00169 -0.00023 0.00146 -1.42840 D127 -1.43635 -0.00000 0.00216 -0.00033 0.00183 -1.43453 D128 2.81151 -0.00002 0.00245 -0.00046 0.00198 2.81350 D129 0.67157 -0.00001 0.00194 -0.00037 0.00157 0.67314 D130 0.94750 -0.00004 -0.00213 -0.00172 -0.00385 0.94365 D131 -1.10340 -0.00004 -0.00243 -0.00166 -0.00408 -1.10748 D132 3.05657 -0.00003 -0.00238 -0.00156 -0.00395 3.05262 D133 1.55653 -0.00003 -0.00168 -0.00056 -0.00224 1.55429 D134 -0.52043 0.00001 -0.00159 -0.00034 -0.00193 -0.52237 D135 -2.59182 -0.00001 -0.00153 -0.00060 -0.00214 -2.59395 D136 -2.72452 -0.00002 -0.00157 -0.00042 -0.00199 -2.72651 D137 1.48170 0.00002 -0.00148 -0.00020 -0.00168 1.48002 D138 -0.58968 -0.00000 -0.00142 -0.00046 -0.00188 -0.59157 D139 -0.57658 -0.00002 -0.00213 -0.00026 -0.00238 -0.57896 D140 -2.65354 0.00003 -0.00204 -0.00004 -0.00208 -2.65562 D141 1.55826 0.00000 -0.00198 -0.00031 -0.00228 1.55598 D142 -0.60475 -0.00003 0.00424 -0.00059 0.00365 -0.60110 D143 -2.51496 -0.00002 0.00450 -0.00074 0.00377 -2.51119 D144 1.61774 -0.00002 0.00487 -0.00077 0.00410 1.62183 D145 1.92629 0.00002 -0.00279 0.00091 -0.00187 1.92442 D146 -0.20456 0.00002 -0.00288 0.00058 -0.00230 -0.20686 D147 -2.26499 0.00000 -0.00315 0.00059 -0.00256 -2.26754 D148 -2.38263 0.00000 -0.00292 0.00092 -0.00201 -2.38464 D149 1.76971 0.00000 -0.00302 0.00058 -0.00243 1.76727 D150 -0.29073 -0.00001 -0.00328 0.00060 -0.00269 -0.29341 D151 -0.19905 0.00001 -0.00268 0.00096 -0.00172 -0.20077 D152 -2.32990 0.00001 -0.00277 0.00062 -0.00215 -2.33205 D153 1.89286 -0.00000 -0.00304 0.00064 -0.00240 1.89046 D154 -2.98250 0.00002 -0.00153 0.00053 -0.00100 -2.98350 D155 1.35980 0.00002 -0.00112 0.00045 -0.00067 1.35913 D156 -0.82501 0.00001 -0.00116 0.00042 -0.00074 -0.82575 D157 -2.25654 0.00001 -0.00252 -0.00079 -0.00331 -2.25985 D158 1.04373 0.00001 -0.00319 -0.00013 -0.00331 1.04042 D159 -0.20355 -0.00002 -0.00251 -0.00113 -0.00365 -0.20720 D160 3.09672 -0.00002 -0.00318 -0.00047 -0.00365 3.09308 D161 1.87562 -0.00001 -0.00245 -0.00090 -0.00335 1.87226 D162 -1.10729 -0.00001 -0.00312 -0.00023 -0.00335 -1.11065 D163 0.18780 -0.00002 0.00304 0.00074 0.00378 0.19158 D164 -1.92799 0.00006 0.00317 0.00131 0.00448 -1.92351 D165 2.27694 0.00003 0.00292 0.00112 0.00404 2.28098 D166 -1.10701 0.00002 -0.00518 -0.00094 -0.00611 -1.11312 D167 2.00336 -0.00003 -0.00608 -0.00289 -0.00897 1.99439 D168 0.99535 0.00003 -0.00505 -0.00067 -0.00573 0.98962 D169 -2.17747 -0.00002 -0.00596 -0.00262 -0.00858 -2.18605 D170 3.07019 0.00003 -0.00481 -0.00077 -0.00558 3.06461 D171 -0.10263 -0.00002 -0.00572 -0.00271 -0.00843 -0.11106 D172 -0.27247 -0.00000 0.00316 -0.00074 0.00242 -0.27005 D173 -2.47759 -0.00002 0.00310 -0.00118 0.00192 -2.47567 D174 1.76696 -0.00001 0.00314 -0.00084 0.00230 1.76926 D175 0.00421 -0.00002 0.00066 -0.00022 0.00044 0.00465 D176 -3.11235 -0.00000 0.00109 0.00045 0.00153 -3.11082 D177 3.14052 -0.00002 0.00094 -0.00021 0.00072 3.14124 D178 0.02395 -0.00000 0.00136 0.00045 0.00181 0.02576 D179 2.97673 0.00001 -0.00280 -0.00069 -0.00348 2.97326 D180 0.33516 0.00001 0.00691 0.00255 0.00946 0.34462 D181 -0.18911 -0.00001 -0.00321 -0.00133 -0.00453 -0.19364 D182 -2.83068 -0.00001 0.00650 0.00191 0.00841 -2.82228 D183 3.00135 0.00011 0.01074 0.00432 0.01506 3.01641 D184 0.73736 0.00008 0.01038 0.00400 0.01438 0.75174 D185 -1.12852 0.00002 0.01122 0.00422 0.01545 -1.11308 D186 -0.04551 0.00013 0.02669 0.01026 0.03695 -0.00857 D187 -2.31036 0.00011 0.02734 0.01042 0.03776 -2.27260 D188 2.11006 0.00023 0.02674 0.01060 0.03734 2.14740 D189 2.39747 0.00012 -0.01040 -0.00199 -0.01239 2.38508 D190 0.17155 0.00006 -0.01093 -0.00228 -0.01321 0.15834 D191 -2.05307 0.00009 -0.01062 -0.00212 -0.01274 -2.06582 D192 3.00598 0.00017 -0.00298 0.00087 -0.00211 3.00388 D193 0.76041 0.00010 -0.00364 0.00066 -0.00298 0.75742 D194 -1.45774 0.00016 -0.00455 0.00026 -0.00429 -1.46203 D195 2.93249 -0.00005 0.00570 0.00001 0.00572 2.93821 D196 -1.20921 -0.00004 0.00550 -0.00014 0.00536 -1.20385 D197 1.04422 -0.00001 0.00451 -0.00027 0.00424 1.04846 D198 -2.43273 -0.00008 -0.00007 -0.00008 -0.00015 -2.43288 D199 -0.23760 -0.00002 -0.00054 -0.00014 -0.00068 -0.23827 D200 2.03441 -0.00014 -0.00143 -0.00047 -0.00190 2.03252 Item Value Threshold Converged? Maximum Force 0.000620 0.002500 YES RMS Force 0.000052 0.001667 YES Maximum Displacement 0.086311 0.010000 NO RMS Displacement 0.020233 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H29N7O14P2)] Deg. of freedom 213 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.855987 4.047808 -0.207865 2 6 0 -3.243453 1.670793 0.350940 3 6 0 8.252135 1.722883 -1.152373 4 6 0 7.115097 1.290073 -2.049309 5 6 0 5.941723 0.844175 -1.585797 6 6 0 6.674274 1.027931 0.670487 7 6 0 -3.104234 -2.284817 -0.291995 8 6 0 2.251151 -1.926527 -1.681577 9 6 0 -4.259099 3.450996 -0.213969 10 6 0 -4.692958 4.726242 -0.631587 11 6 0 -5.263294 2.560701 0.178027 12 6 0 -4.411136 -1.880206 0.355209 13 6 0 2.594057 -0.886678 -0.637844 14 6 0 -5.464423 -1.378197 -0.642703 15 6 0 2.353043 0.558280 -1.115660 16 6 0 -6.288051 -0.413414 0.235669 17 6 0 3.183829 1.333652 -0.072625 18 6 0 -5.196336 0.197009 1.125347 19 6 0 4.352709 0.344869 0.253923 20 6 0 7.892507 1.486228 0.305381 21 6 0 8.850218 1.734976 1.410051 22 7 0 -3.826593 5.672164 -1.076597 23 7 0 10.091511 2.202195 1.029080 24 7 0 -6.008638 5.007322 -0.612446 25 7 0 -6.582844 2.803808 0.199206 26 7 0 -3.005846 2.880173 -0.099152 27 7 0 -4.595810 1.398629 0.524497 28 7 0 5.664870 0.727352 -0.215476 29 8 0 -6.229466 -2.482457 -1.114329 30 8 0 1.014698 0.925004 -1.259086 31 8 0 -7.152190 -1.162383 1.068136 32 8 0 2.336873 1.506941 1.054237 33 8 0 -0.803861 -2.095258 2.713787 34 8 0 0.909091 -5.290222 -0.355531 35 8 0 8.594592 1.521886 2.595272 36 8 0 -0.653750 -0.688099 0.560304 37 8 0 -0.479143 -3.528666 -1.722569 38 8 0 -4.193114 -0.792983 1.267591 39 8 0 3.988558 -0.914674 -0.323398 40 8 0 -2.207062 -2.801847 0.725633 41 8 0 2.067167 -3.250310 -1.098237 42 8 0 0.303741 -3.123326 0.738947 43 15 0 -0.858964 -2.040276 1.118124 44 15 0 0.605199 -3.764706 -0.744677 45 1 0 -7.908337 4.324960 -0.212085 46 1 0 -2.489102 0.928712 0.574244 47 1 0 9.170889 1.173864 -1.420471 48 1 0 8.492617 2.787235 -1.338946 49 1 0 7.263028 1.330248 -3.124467 50 1 0 5.147794 0.509666 -2.241587 51 1 0 6.461825 0.872008 1.723112 52 1 0 -3.262804 -3.095422 -1.006353 53 1 0 -2.632658 -1.441281 -0.800406 54 1 0 3.069667 -2.038152 -2.395626 55 1 0 1.337816 -1.631802 -2.206966 56 1 0 -4.827244 -2.730173 0.910134 57 1 0 1.995977 -1.058030 0.265780 58 1 0 -4.991652 -0.838910 -1.474119 59 1 0 2.816609 0.688393 -2.102216 60 1 0 -6.832771 0.353263 -0.326549 61 1 0 3.558239 2.293811 -0.447012 62 1 0 -5.595474 0.449947 2.111782 63 1 0 4.425078 0.250237 1.344337 64 1 0 -4.175137 6.612550 -1.190464 65 1 0 -2.838319 5.533850 -0.925633 66 1 0 10.687626 2.514333 1.783474 67 1 0 10.234200 2.634331 0.128184 68 1 0 -6.670531 -2.219078 -1.937173 69 1 0 0.552321 0.743921 -0.419331 70 1 0 -7.417997 -1.939447 0.543033 71 1 0 2.765170 2.111721 1.678443 72 1 0 -1.047759 -2.961324 3.081645 73 1 0 0.301137 -5.875680 -0.836707 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0973504 0.0307392 0.0252444 726 basis functions, 1396 primitive gaussians, 726 cartesian basis functions 173 alpha electrons 173 beta electrons nuclear repulsion energy 6155.3673341611 Hartrees. NAtoms= 73 NActive= 73 NUniq= 73 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 1.94D+04 ExpMxC= 2.91D+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) = -2936.90456872 A.U. after 10 cycles Convg = 0.5088D-08 -V/T = 2.0078 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000976904 RMS 0.000073336 Step number 64 out of a maximum of 421 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.38D+00 RLast= 8.72D-02 DXMaxT set to 3.54D-01 Eigenvalues --- 0.00100 0.00184 0.00201 0.00345 0.00367 Eigenvalues --- 0.00507 0.00578 0.00635 0.00668 0.00850 Eigenvalues --- 0.00937 0.01018 0.01120 0.01188 0.01322 Eigenvalues --- 0.01388 0.01584 0.01830 0.01900 0.01987 Eigenvalues --- 0.02115 0.02162 0.02207 0.02237 0.02283 Eigenvalues --- 0.02337 0.02357 0.02404 0.02463 0.02548 Eigenvalues --- 0.02627 0.02702 0.02725 0.02844 0.03025 Eigenvalues --- 0.03123 0.03157 0.03232 0.03299 0.03626 Eigenvalues --- 0.03673 0.03800 0.04010 0.04256 0.04358 Eigenvalues --- 0.04566 0.04644 0.04919 0.05053 0.05064 Eigenvalues --- 0.05130 0.05326 0.05354 0.05452 0.05599 Eigenvalues --- 0.05619 0.05691 0.05740 0.05865 0.05931 Eigenvalues --- 0.05976 0.06067 0.06304 0.06440 0.06702 Eigenvalues --- 0.07093 0.07121 0.07152 0.07516 0.07769 Eigenvalues --- 0.07960 0.08406 0.08552 0.09211 0.09979 Eigenvalues --- 0.10121 0.10442 0.11135 0.12006 0.12071 Eigenvalues --- 0.13151 0.13655 0.14024 0.14127 0.14669 Eigenvalues --- 0.14981 0.15452 0.15557 0.15878 0.15937 Eigenvalues --- 0.15970 0.15989 0.15996 0.16001 0.16001 Eigenvalues --- 0.16008 0.16024 0.16058 0.16070 0.16100 Eigenvalues --- 0.16184 0.16278 0.16716 0.16902 0.17331 Eigenvalues --- 0.17792 0.18062 0.18381 0.19286 0.19501 Eigenvalues --- 0.19974 0.20570 0.20822 0.21372 0.21808 Eigenvalues --- 0.21996 0.22644 0.23118 0.23372 0.23532 Eigenvalues --- 0.23643 0.23859 0.24127 0.24894 0.24910 Eigenvalues --- 0.24977 0.25018 0.25072 0.25168 0.25257 Eigenvalues --- 0.25654 0.25845 0.26615 0.27381 0.27611 Eigenvalues --- 0.27895 0.28210 0.28673 0.29411 0.29874 Eigenvalues --- 0.31369 0.31771 0.33887 0.34036 0.34118 Eigenvalues --- 0.34183 0.34203 0.34234 0.34281 0.34301 Eigenvalues --- 0.34338 0.34358 0.34498 0.34517 0.34618 Eigenvalues --- 0.34704 0.34794 0.35963 0.37125 0.37615 Eigenvalues --- 0.38581 0.39243 0.39573 0.40221 0.40669 Eigenvalues --- 0.41189 0.41549 0.41868 0.42419 0.43264 Eigenvalues --- 0.43509 0.44129 0.44530 0.48390 0.48404 Eigenvalues --- 0.49219 0.49615 0.50176 0.50835 0.50997 Eigenvalues --- 0.51203 0.51345 0.51437 0.51559 0.52225 Eigenvalues --- 0.52911 0.53199 0.53632 0.55288 0.55576 Eigenvalues --- 0.55834 0.56726 0.56865 0.57506 0.57889 Eigenvalues --- 0.61039 0.61154 0.61175 0.63309 0.64880 Eigenvalues --- 0.71012 0.72691 0.76816 0.78404 0.86779 Eigenvalues --- 0.91496 0.95163 0.96065 0.97950 0.99057 Eigenvalues --- 0.99479 1.00456 1.345311000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 DIIS coeff's: 1.73478 -0.28956 -1.02292 0.38917 0.36077 DIIS coeff's: -0.17674 -0.13684 0.10914 0.03092 -0.02624 DIIS coeff's: 0.05092 -0.02184 -0.00155 Cosine: 0.972 > 0.500 Length: 1.198 GDIIS step was calculated using 13 of the last 13 vectors. Iteration 1 RMS(Cart)= 0.01365472 RMS(Int)= 0.00007730 Iteration 2 RMS(Cart)= 0.00011226 RMS(Int)= 0.00000332 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000332 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.53699 -0.00004 0.00002 0.00000 0.00002 2.53701 R2 2.52676 0.00000 -0.00003 0.00003 0.00000 2.52677 R3 2.05648 0.00000 -0.00001 0.00000 -0.00001 2.05647 R4 2.47954 -0.00005 0.00013 -0.00003 0.00010 2.47964 R5 2.62737 0.00012 -0.00043 0.00010 -0.00034 2.62704 R6 2.04370 0.00001 -0.00001 -0.00002 -0.00002 2.04367 R7 2.85635 0.00003 0.00003 0.00004 0.00006 2.85641 R8 2.87237 0.00000 -0.00000 0.00006 0.00006 2.87243 R9 2.08505 0.00001 -0.00010 -0.00004 -0.00014 2.08491 R10 2.09196 -0.00001 0.00010 0.00002 0.00012 2.09208 R11 2.52862 -0.00002 0.00002 0.00002 0.00005 2.52866 R12 2.05230 0.00001 0.00002 -0.00003 -0.00000 2.05230 R13 2.65106 0.00005 -0.00009 -0.00009 -0.00017 2.65089 R14 2.04604 0.00005 -0.00007 -0.00001 -0.00009 2.04595 R15 2.55458 0.00000 0.00013 0.00002 0.00015 2.55473 R16 2.60081 0.00005 -0.00028 -0.00007 -0.00036 2.60045 R17 2.05056 0.00001 0.00005 -0.00001 0.00004 2.05060 R18 2.86004 0.00014 -0.00025 -0.00002 -0.00027 2.85976 R19 2.74356 -0.00006 -0.00011 -0.00011 -0.00022 2.74333 R20 2.06364 0.00004 0.00008 0.00001 0.00010 2.06374 R21 2.06354 -0.00001 0.00003 0.00003 0.00005 2.06359 R22 2.85858 -0.00007 0.00030 -0.00012 0.00018 2.85876 R23 2.75572 0.00002 -0.00030 -0.00000 -0.00030 2.75542 R24 2.06343 0.00001 0.00001 0.00001 0.00002 2.06345 R25 2.06757 0.00000 -0.00004 0.00001 -0.00003 2.06754 R26 2.66505 -0.00003 0.00005 0.00002 0.00008 2.66512 R27 2.64203 0.00001 0.00000 0.00003 0.00003 2.64206 R28 2.61142 0.00004 -0.00007 -0.00000 -0.00007 2.61135 R29 2.56571 0.00002 -0.00021 0.00006 -0.00016 2.56555 R30 2.54264 0.00002 -0.00002 0.00002 0.00000 2.54264 R31 2.53587 -0.00002 0.00008 -0.00003 0.00005 2.53591 R32 2.61575 0.00004 0.00009 0.00000 0.00010 2.61584 R33 2.90136 0.00008 0.00013 -0.00004 0.00010 2.90146 R34 2.71360 -0.00021 0.00010 -0.00018 -0.00007 2.71353 R35 2.07314 0.00001 -0.00002 0.00004 0.00002 2.07316 R36 2.91183 -0.00011 -0.00006 -0.00005 -0.00011 2.91173 R37 2.70191 -0.00001 0.00055 0.00017 0.00072 2.70263 R38 2.07319 0.00002 -0.00005 -0.00004 -0.00009 2.07310 R39 2.91576 -0.00001 -0.00026 -0.00001 -0.00027 2.91549 R40 2.69053 -0.00005 0.00029 -0.00006 0.00023 2.69076 R41 2.07491 0.00003 -0.00003 -0.00005 -0.00008 2.07484 R42 2.91492 0.00001 -0.00010 0.00005 -0.00006 2.91486 R43 2.63630 0.00008 -0.00003 0.00000 -0.00003 2.63627 R44 2.07450 -0.00003 0.00008 0.00001 0.00009 2.07459 R45 2.90058 -0.00010 -0.00001 0.00011 0.00009 2.90068 R46 2.67294 -0.00007 -0.00011 -0.00001 -0.00012 2.67282 R47 2.07061 0.00004 -0.00013 0.00004 -0.00008 2.07053 R48 2.95825 -0.00013 0.00021 -0.00004 0.00017 2.95842 R49 2.68393 0.00010 -0.00028 -0.00001 -0.00030 2.68363 R50 2.07203 -0.00001 0.00002 0.00000 0.00002 2.07206 R51 2.78088 -0.00002 0.00042 -0.00006 0.00036 2.78124 R52 2.67700 0.00014 -0.00035 0.00009 -0.00026 2.67673 R53 2.06694 -0.00002 -0.00001 -0.00001 -0.00002 2.06692 R54 2.73090 0.00001 0.00064 0.00012 0.00076 2.73165 R55 2.70723 0.00011 -0.00079 -0.00014 -0.00093 2.70630 R56 2.07284 -0.00002 0.00007 0.00003 0.00011 2.07295 R57 2.80252 0.00005 -0.00019 -0.00015 -0.00034 2.80218 R58 2.60771 -0.00001 0.00069 0.00015 0.00083 2.60855 R59 2.32636 -0.00002 -0.00009 0.00002 -0.00006 2.32630 R60 1.90738 0.00003 -0.00007 0.00002 -0.00005 1.90733 R61 1.90723 0.00002 -0.00008 0.00002 -0.00006 1.90716 R62 1.91030 -0.00002 0.00015 0.00004 0.00019 1.91049 R63 1.90733 -0.00002 0.00018 0.00005 0.00023 1.90756 R64 1.83311 -0.00000 -0.00004 -0.00000 -0.00004 1.83307 R65 1.84359 0.00001 0.00001 -0.00007 -0.00005 1.84354 R66 1.84208 -0.00003 0.00001 -0.00002 -0.00001 1.84207 R67 1.83102 0.00000 0.00000 -0.00001 -0.00001 1.83101 R68 3.01895 0.00020 -0.00055 -0.00005 -0.00060 3.01835 R69 1.83690 0.00005 0.00003 -0.00003 0.00000 1.83690 R70 3.03004 0.00029 0.00011 0.00014 0.00025 3.03029 R71 1.83595 0.00006 0.00004 -0.00002 0.00002 1.83598 R72 2.79121 -0.00004 0.00006 -0.00010 -0.00003 2.79117 R73 2.79512 -0.00002 0.00016 -0.00004 0.00011 2.79524 R74 3.01848 -0.00006 -0.00032 -0.00012 -0.00045 3.01804 R75 3.00399 0.00002 0.00068 0.00018 0.00085 3.00484 R76 3.08706 0.00098 -0.00050 0.00050 0.00000 3.08706 R77 3.10708 -0.00013 -0.00106 -0.00032 -0.00138 3.10571 A1 2.24947 0.00003 0.00000 -0.00002 -0.00002 2.24945 A2 2.01214 -0.00001 -0.00000 -0.00002 -0.00002 2.01212 A3 2.02158 -0.00002 0.00000 0.00004 0.00004 2.02162 A4 1.98164 0.00001 0.00003 0.00004 0.00007 1.98171 A5 2.18580 0.00004 0.00016 0.00004 0.00020 2.18600 A6 2.11573 -0.00005 -0.00018 -0.00008 -0.00027 2.11547 A7 1.92468 0.00002 -0.00010 -0.00002 -0.00012 1.92455 A8 1.91742 -0.00001 0.00018 0.00005 0.00023 1.91765 A9 1.91634 -0.00000 -0.00004 0.00003 -0.00001 1.91633 A10 1.93112 0.00000 -0.00006 -0.00003 -0.00010 1.93102 A11 1.94199 -0.00000 0.00004 0.00003 0.00007 1.94206 A12 1.83027 0.00000 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-0.20077 -0.00001 -0.00180 -0.00034 -0.00214 -0.20290 D152 -2.33205 0.00003 -0.00181 -0.00014 -0.00195 -2.33400 D153 1.89046 0.00000 -0.00236 -0.00028 -0.00263 1.88782 D154 -2.98350 0.00002 0.00010 0.00159 0.00168 -2.98182 D155 1.35913 0.00003 0.00036 0.00154 0.00190 1.36103 D156 -0.82575 0.00001 0.00037 0.00157 0.00194 -0.82381 D157 -2.25985 0.00002 -0.00377 0.00028 -0.00349 -2.26334 D158 1.04042 0.00002 -0.00321 -0.00017 -0.00338 1.03705 D159 -0.20720 -0.00002 -0.00399 0.00014 -0.00385 -0.21105 D160 3.09308 -0.00001 -0.00343 -0.00031 -0.00374 3.08934 D161 1.87226 -0.00002 -0.00381 0.00005 -0.00376 1.86850 D162 -1.11065 -0.00002 -0.00325 -0.00040 -0.00365 -1.11430 D163 0.19158 -0.00001 0.00284 -0.00039 0.00244 0.19402 D164 -1.92351 0.00003 0.00361 -0.00052 0.00309 -1.92043 D165 2.28098 0.00003 0.00329 -0.00058 0.00271 2.28369 D166 -1.11312 0.00003 -0.00658 -0.00176 -0.00834 -1.12146 D167 1.99439 -0.00002 -0.00950 -0.00365 -0.01315 1.98124 D168 0.98962 0.00002 -0.00648 -0.00185 -0.00833 0.98129 D169 -2.18605 -0.00004 -0.00940 -0.00374 -0.01314 -2.19918 D170 3.06461 0.00004 -0.00618 -0.00177 -0.00795 3.05666 D171 -0.11106 -0.00002 -0.00910 -0.00366 -0.01276 -0.12382 D172 -0.27005 -0.00001 0.00224 0.00031 0.00255 -0.26750 D173 -2.47567 0.00004 0.00225 0.00053 0.00278 -2.47290 D174 1.76926 0.00001 0.00246 0.00041 0.00287 1.77212 D175 0.00465 -0.00001 0.00005 0.00024 0.00028 0.00493 D176 -3.11082 -0.00001 0.00069 -0.00024 0.00045 -3.11037 D177 3.14124 -0.00001 0.00045 0.00025 0.00069 -3.14126 D178 0.02576 -0.00002 0.00109 -0.00023 0.00086 0.02662 D179 2.97326 0.00001 -0.00249 -0.00119 -0.00367 2.96959 D180 0.34462 -0.00003 0.00660 0.00194 0.00853 0.35315 D181 -0.19364 0.00002 -0.00311 -0.00072 -0.00382 -0.19746 D182 -2.82228 -0.00002 0.00598 0.00241 0.00838 -2.81390 D183 3.01641 0.00014 0.01124 0.00524 0.01648 3.03290 D184 0.75174 0.00002 0.01077 0.00495 0.01572 0.76746 D185 -1.11308 0.00003 0.01126 0.00507 0.01632 -1.09675 D186 -0.00857 0.00016 0.02743 0.01203 0.03946 0.03090 D187 -2.27260 0.00002 0.02815 0.01231 0.04045 -2.23215 D188 2.14740 0.00028 0.02773 0.01216 0.03988 2.18728 D189 2.38508 0.00014 -0.00773 -0.00027 -0.00800 2.37708 D190 0.15834 0.00004 -0.00855 -0.00039 -0.00893 0.14940 D191 -2.06582 0.00013 -0.00813 -0.00038 -0.00850 -2.07432 D192 3.00388 0.00022 -0.00143 0.00175 0.00031 3.00419 D193 0.75742 0.00011 -0.00216 0.00175 -0.00042 0.75701 D194 -1.46203 0.00028 -0.00320 0.00106 -0.00213 -1.46416 D195 2.93821 -0.00005 0.00454 0.00037 0.00491 2.94311 D196 -1.20385 -0.00004 0.00436 0.00007 0.00442 -1.19943 D197 1.04846 -0.00000 0.00352 0.00014 0.00366 1.05212 D198 -2.43288 -0.00006 -0.00178 -0.00022 -0.00200 -2.43488 D199 -0.23827 0.00000 -0.00206 -0.00056 -0.00262 -0.24090 D200 2.03252 -0.00016 -0.00300 -0.00061 -0.00360 2.02891 Item Value Threshold Converged? Maximum Force 0.000977 0.002500 YES RMS Force 0.000073 0.001667 YES Maximum Displacement 0.085645 0.010000 NO RMS Displacement 0.013619 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H29N7O14P2)] Deg. of freedom 213 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.838546 4.058887 -0.213332 2 6 0 -3.232350 1.672921 0.347931 3 6 0 8.247253 1.717055 -1.149771 4 6 0 7.116702 1.266923 -2.046439 5 6 0 5.944230 0.818808 -1.582713 6 6 0 6.667696 1.028551 0.674074 7 6 0 -3.112754 -2.282376 -0.292216 8 6 0 2.249374 -1.934610 -1.681691 9 6 0 -4.243486 3.453823 -0.222705 10 6 0 -4.674338 4.728564 -0.645089 11 6 0 -5.249660 2.568429 0.175324 12 6 0 -4.414576 -1.872512 0.361550 13 6 0 2.590310 -0.894474 -0.637462 14 6 0 -5.471140 -1.367748 -0.631576 15 6 0 2.353840 0.550706 -1.116691 16 6 0 -6.286820 -0.399010 0.249603 17 6 0 3.183031 1.324812 -0.071494 18 6 0 -5.188115 0.208468 1.132753 19 6 0 4.349886 0.334180 0.257114 20 6 0 7.884652 1.490379 0.308864 21 6 0 8.837500 1.753701 1.414120 22 7 0 -3.806137 5.669699 -1.096374 23 7 0 10.077483 2.225366 1.032765 24 7 0 -5.989077 5.013893 -0.624117 25 7 0 -6.568404 2.815816 0.198559 26 7 0 -2.991830 2.879567 -0.108070 27 7 0 -4.585013 1.405745 0.525381 28 7 0 5.663283 0.713832 -0.212358 29 8 0 -6.242414 -2.470124 -1.097793 30 8 0 1.016768 0.920309 -1.264356 31 8 0 -7.149459 -1.143698 1.087343 32 8 0 2.334089 1.498985 1.053537 33 8 0 -0.808549 -2.100151 2.709135 34 8 0 0.898572 -5.297637 -0.356094 35 8 0 8.579917 1.548578 2.600288 36 8 0 -0.654353 -0.695423 0.554842 37 8 0 -0.480825 -3.532873 -1.728722 38 8 0 -4.188968 -0.785777 1.272607 39 8 0 3.984128 -0.925104 -0.318535 40 8 0 -2.212446 -2.805140 0.719528 41 8 0 2.062977 -3.257934 -1.098480 42 8 0 0.296527 -3.133254 0.736701 43 15 0 -0.863454 -2.046540 1.113736 44 15 0 0.599687 -3.771479 -0.747130 45 1 0 -7.889999 4.339421 -0.216312 46 1 0 -2.480054 0.929342 0.573113 47 1 0 9.171395 1.173365 -1.409788 48 1 0 8.479616 2.781704 -1.345103 49 1 0 7.268749 1.296094 -3.121376 50 1 0 5.154818 0.472197 -2.237595 51 1 0 6.452763 0.880733 1.727386 52 1 0 -3.279763 -3.091858 -1.006004 53 1 0 -2.639068 -1.441290 -0.802779 54 1 0 3.070239 -2.046966 -2.392939 55 1 0 1.337982 -1.639730 -2.210326 56 1 0 -4.830544 -2.721010 0.918845 57 1 0 1.989467 -1.064133 0.264589 58 1 0 -5.000782 -0.831129 -1.466027 59 1 0 2.821115 0.679336 -2.101743 60 1 0 -6.831604 0.369061 -0.310558 61 1 0 3.559784 2.284418 -0.444982 62 1 0 -5.581155 0.465669 2.120523 63 1 0 4.421765 0.241385 1.347774 64 1 0 -4.152118 6.610419 -1.214948 65 1 0 -2.817834 5.528856 -0.948184 66 1 0 10.667063 2.549858 1.787213 67 1 0 10.216530 2.657377 0.131105 68 1 0 -6.684288 -2.207563 -1.920440 69 1 0 0.550813 0.738166 -0.426845 70 1 0 -7.419725 -1.921018 0.564916 71 1 0 2.761167 2.104304 1.678051 72 1 0 -1.040791 -2.969165 3.077581 73 1 0 0.315003 -5.883917 -0.865648 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0971369 0.0308004 0.0252755 726 basis functions, 1396 primitive gaussians, 726 cartesian basis functions 173 alpha electrons 173 beta electrons nuclear repulsion energy 6156.4297449611 Hartrees. NAtoms= 73 NActive= 73 NUniq= 73 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 1.94D+04 ExpMxC= 2.91D+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) = -2936.90457890 A.U. after 10 cycles Convg = 0.4243D-08 -V/T = 2.0078 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001066585 RMS 0.000092149 Step number 65 out of a maximum of 421 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.52D+00 RLast= 8.74D-02 DXMaxT set to 3.54D-01 Eigenvalues --- 0.00065 0.00177 0.00202 0.00328 0.00365 Eigenvalues --- 0.00502 0.00578 0.00591 0.00643 0.00819 Eigenvalues --- 0.00929 0.00996 0.01086 0.01137 0.01325 Eigenvalues --- 0.01391 0.01577 0.01832 0.01893 0.01979 Eigenvalues --- 0.02108 0.02143 0.02200 0.02239 0.02285 Eigenvalues --- 0.02338 0.02355 0.02404 0.02460 0.02551 Eigenvalues --- 0.02627 0.02696 0.02721 0.02844 0.02976 Eigenvalues --- 0.03143 0.03158 0.03230 0.03279 0.03629 Eigenvalues --- 0.03673 0.03826 0.04058 0.04189 0.04365 Eigenvalues --- 0.04539 0.04632 0.04922 0.05055 0.05065 Eigenvalues --- 0.05129 0.05324 0.05350 0.05449 0.05593 Eigenvalues --- 0.05617 0.05691 0.05744 0.05862 0.05934 Eigenvalues --- 0.05980 0.06054 0.06304 0.06411 0.06687 Eigenvalues --- 0.07083 0.07117 0.07133 0.07518 0.07731 Eigenvalues --- 0.07968 0.08406 0.08543 0.09217 0.09977 Eigenvalues --- 0.10137 0.10456 0.11132 0.12021 0.12074 Eigenvalues --- 0.13163 0.13675 0.14098 0.14207 0.14719 Eigenvalues --- 0.14953 0.15452 0.15542 0.15876 0.15931 Eigenvalues --- 0.15972 0.15995 0.15997 0.16001 0.16006 Eigenvalues --- 0.16010 0.16023 0.16054 0.16075 0.16113 Eigenvalues --- 0.16165 0.16279 0.16702 0.17048 0.17340 Eigenvalues --- 0.17763 0.18042 0.18377 0.19363 0.19511 Eigenvalues --- 0.19988 0.20620 0.20833 0.21460 0.21838 Eigenvalues --- 0.22001 0.22695 0.23195 0.23383 0.23534 Eigenvalues --- 0.23676 0.23851 0.24118 0.24891 0.24912 Eigenvalues --- 0.24973 0.25016 0.25094 0.25170 0.25235 Eigenvalues --- 0.25631 0.25846 0.26594 0.27327 0.27613 Eigenvalues --- 0.27792 0.28220 0.28668 0.29378 0.30005 Eigenvalues --- 0.31218 0.32093 0.33885 0.34025 0.34145 Eigenvalues --- 0.34187 0.34211 0.34239 0.34286 0.34306 Eigenvalues --- 0.34347 0.34362 0.34496 0.34514 0.34632 Eigenvalues --- 0.34684 0.34841 0.36787 0.37135 0.37766 Eigenvalues --- 0.38591 0.39307 0.39686 0.40259 0.40687 Eigenvalues --- 0.41099 0.41637 0.42103 0.42325 0.43263 Eigenvalues --- 0.43687 0.44142 0.44539 0.48388 0.48405 Eigenvalues --- 0.49209 0.49604 0.50187 0.50857 0.51035 Eigenvalues --- 0.51203 0.51437 0.51460 0.51590 0.52219 Eigenvalues --- 0.52973 0.53219 0.53683 0.55300 0.55597 Eigenvalues --- 0.55821 0.56768 0.56862 0.57417 0.58764 Eigenvalues --- 0.61068 0.61155 0.61203 0.63322 0.64892 Eigenvalues --- 0.70914 0.73954 0.76831 0.78506 0.83528 Eigenvalues --- 0.91473 0.95105 0.96141 0.96893 0.99138 Eigenvalues --- 0.99870 1.01108 1.360411000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 DIIS coeff's: 2.40503 -1.03484 -0.93312 0.67635 -0.17695 DIIS coeff's: -0.11208 0.30956 -0.05722 -0.09184 -0.00810 DIIS coeff's: 0.01204 0.00985 0.00045 0.00089 Cosine: 0.972 > 0.500 Length: 1.389 GDIIS step was calculated using 14 of the last 14 vectors. Iteration 1 RMS(Cart)= 0.02141629 RMS(Int)= 0.00024884 Iteration 2 RMS(Cart)= 0.00031014 RMS(Int)= 0.00000648 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000648 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.53701 -0.00006 0.00001 -0.00001 -0.00000 2.53701 R2 2.52677 -0.00000 0.00002 -0.00002 0.00000 2.52677 R3 2.05647 0.00000 -0.00001 -0.00000 -0.00001 2.05646 R4 2.47964 -0.00010 0.00011 -0.00004 0.00007 2.47971 R5 2.62704 0.00021 -0.00041 0.00012 -0.00028 2.62675 R6 2.04367 0.00002 -0.00001 -0.00003 -0.00004 2.04363 R7 2.85641 0.00003 0.00009 0.00001 0.00010 2.85651 R8 2.87243 -0.00000 0.00006 0.00003 0.00008 2.87252 R9 2.08491 0.00002 -0.00018 -0.00004 -0.00022 2.08469 R10 2.09208 -0.00001 0.00015 0.00005 0.00020 2.09227 R11 2.52866 -0.00001 0.00004 0.00002 0.00006 2.52872 R12 2.05230 0.00001 0.00000 -0.00002 -0.00001 2.05228 R13 2.65089 0.00010 -0.00018 0.00003 -0.00015 2.65074 R14 2.04595 0.00007 -0.00010 -0.00001 -0.00011 2.04584 R15 2.55473 -0.00001 0.00023 0.00003 0.00026 2.55499 R16 2.60045 0.00013 -0.00049 -0.00006 -0.00055 2.59991 R17 2.05060 0.00001 0.00005 -0.00000 0.00005 2.05065 R18 2.85976 0.00021 -0.00025 -0.00001 -0.00027 2.85950 R19 2.74333 -0.00006 -0.00035 -0.00012 -0.00047 2.74286 R20 2.06374 0.00003 0.00016 -0.00006 0.00010 2.06384 R21 2.06359 -0.00002 0.00004 0.00003 0.00007 2.06366 R22 2.85876 -0.00011 0.00017 -0.00014 0.00003 2.85879 R23 2.75542 0.00002 -0.00044 -0.00019 -0.00063 2.75479 R24 2.06345 0.00002 0.00004 0.00002 0.00006 2.06351 R25 2.06754 0.00001 -0.00006 0.00006 0.00001 2.06754 R26 2.66512 -0.00004 0.00008 -0.00002 0.00006 2.66518 R27 2.64206 0.00001 0.00003 0.00001 0.00004 2.64210 R28 2.61135 0.00006 -0.00007 0.00000 -0.00006 2.61128 R29 2.56555 0.00004 -0.00017 0.00005 -0.00012 2.56543 R30 2.54264 0.00001 0.00004 -0.00002 0.00002 2.54266 R31 2.53591 -0.00001 0.00005 -0.00005 0.00000 2.53592 R32 2.61584 0.00008 0.00013 -0.00000 0.00012 2.61596 R33 2.90146 0.00009 0.00018 0.00001 0.00019 2.90165 R34 2.71353 -0.00023 -0.00040 -0.00005 -0.00045 2.71308 R35 2.07316 0.00000 0.00009 -0.00001 0.00009 2.07325 R36 2.91173 -0.00013 -0.00027 0.00003 -0.00024 2.91149 R37 2.70263 -0.00009 0.00096 -0.00002 0.00093 2.70356 R38 2.07310 0.00001 -0.00012 0.00003 -0.00009 2.07301 R39 2.91549 0.00004 -0.00038 0.00013 -0.00025 2.91523 R40 2.69076 -0.00010 0.00038 -0.00020 0.00018 2.69094 R41 2.07484 0.00004 -0.00009 0.00001 -0.00008 2.07476 R42 2.91486 -0.00000 0.00004 -0.00011 -0.00006 2.91480 R43 2.63627 0.00010 -0.00001 -0.00000 -0.00001 2.63625 R44 2.07459 -0.00006 0.00009 0.00002 0.00011 2.07470 R45 2.90068 -0.00009 0.00009 0.00007 0.00017 2.90084 R46 2.67282 -0.00001 -0.00032 -0.00001 -0.00033 2.67249 R47 2.07053 0.00004 -0.00006 0.00003 -0.00003 2.07049 R48 2.95842 -0.00017 0.00024 0.00010 0.00033 2.95876 R49 2.68363 0.00017 -0.00043 0.00003 -0.00040 2.68324 R50 2.07206 -0.00001 0.00002 0.00000 0.00002 2.07208 R51 2.78124 -0.00004 0.00047 -0.00018 0.00029 2.78153 R52 2.67673 0.00020 -0.00022 0.00005 -0.00016 2.67657 R53 2.06692 -0.00002 -0.00004 0.00001 -0.00003 2.06689 R54 2.73165 -0.00001 0.00101 -0.00001 0.00101 2.73266 R55 2.70630 0.00019 -0.00113 -0.00008 -0.00121 2.70509 R56 2.07295 -0.00003 0.00012 0.00005 0.00016 2.07311 R57 2.80218 0.00008 -0.00042 -0.00017 -0.00059 2.80160 R58 2.60855 -0.00008 0.00112 0.00030 0.00142 2.60997 R59 2.32630 -0.00000 -0.00012 0.00002 -0.00010 2.32620 R60 1.90733 0.00004 -0.00005 0.00002 -0.00004 1.90729 R61 1.90716 0.00004 -0.00007 0.00002 -0.00005 1.90711 R62 1.91049 -0.00002 0.00023 0.00009 0.00032 1.91081 R63 1.90756 -0.00003 0.00027 0.00012 0.00039 1.90795 R64 1.83307 0.00000 -0.00007 -0.00001 -0.00008 1.83300 R65 1.84354 0.00002 -0.00013 0.00001 -0.00012 1.84341 R66 1.84207 -0.00002 -0.00004 0.00001 -0.00003 1.84204 R67 1.83101 -0.00000 -0.00002 -0.00001 -0.00003 1.83099 R68 3.01835 0.00039 -0.00082 -0.00003 -0.00085 3.01751 R69 1.83690 0.00006 0.00002 -0.00001 0.00002 1.83692 R70 3.03029 0.00026 0.00053 0.00007 0.00060 3.03089 R71 1.83598 0.00006 0.00007 -0.00000 0.00006 1.83604 R72 2.79117 -0.00001 -0.00007 -0.00006 -0.00014 2.79104 R73 2.79524 -0.00013 0.00022 -0.00007 0.00014 2.79538 R74 3.01804 -0.00003 -0.00072 -0.00025 -0.00097 3.01707 R75 3.00484 -0.00002 0.00124 0.00023 0.00147 3.00631 R76 3.08706 0.00107 0.00067 0.00058 0.00125 3.08831 R77 3.10571 -0.00001 -0.00206 -0.00056 -0.00262 3.10309 A1 2.24945 0.00003 -0.00005 0.00006 0.00001 2.24946 A2 2.01212 -0.00001 -0.00002 -0.00001 -0.00003 2.01209 A3 2.02162 -0.00003 0.00007 -0.00006 0.00002 2.02164 A4 1.98171 0.00001 0.00009 -0.00007 0.00003 1.98174 A5 2.18600 0.00002 0.00041 -0.00006 0.00035 2.18635 A6 2.11547 -0.00003 -0.00051 0.00013 -0.00038 2.11509 A7 1.92455 0.00003 -0.00015 0.00001 -0.00016 1.92440 A8 1.91765 -0.00002 0.00024 0.00012 0.00037 1.91802 A9 1.91633 -0.00000 -0.00002 0.00003 0.00001 1.91634 A10 1.93102 0.00000 -0.00009 -0.00011 -0.00020 1.93082 A11 1.94206 -0.00001 0.00010 0.00001 0.00011 1.94217 A12 1.83021 0.00000 -0.00006 -0.00005 -0.00012 1.83009 A13 2.15257 0.00001 -0.00001 -0.00004 -0.00005 2.15252 A14 2.06513 -0.00001 0.00004 0.00001 0.00005 2.06518 A15 2.06540 0.00000 -0.00003 0.00003 -0.00000 2.06540 A16 2.14015 -0.00002 -0.00013 -0.00002 -0.00015 2.14000 A17 2.13704 0.00000 0.00055 0.00007 0.00062 2.13766 A18 2.00524 0.00002 -0.00048 -0.00007 -0.00056 2.00468 A19 2.16657 -0.00003 0.00006 -0.00007 -0.00000 2.16657 A20 2.07951 0.00002 -0.00016 0.00006 -0.00010 2.07941 A21 2.03705 0.00001 0.00009 0.00001 0.00009 2.03715 A22 1.90704 -0.00007 0.00128 -0.00009 0.00120 1.90824 A23 1.93003 0.00010 -0.00200 0.00034 -0.00166 1.92837 A24 1.94607 -0.00010 0.00176 -0.00046 0.00130 1.94737 A25 1.85818 -0.00002 -0.00074 0.00019 -0.00055 1.85762 A26 1.91154 0.00010 -0.00030 -0.00005 -0.00036 1.91119 A27 1.90885 -0.00001 -0.00011 0.00010 -0.00001 1.90884 A28 1.95705 -0.00021 0.00016 0.00008 0.00024 1.95729 A29 1.92937 0.00014 -0.00089 0.00017 -0.00072 1.92865 A30 1.91340 -0.00007 0.00063 -0.00019 0.00043 1.91383 A31 1.83718 0.00012 0.00004 -0.00001 0.00003 1.83721 A32 1.90856 0.00005 0.00021 0.00001 0.00022 1.90878 A33 1.91689 -0.00002 -0.00018 -0.00005 -0.00023 1.91667 A34 2.02395 0.00006 -0.00014 0.00006 -0.00008 2.02387 A35 2.31471 -0.00010 0.00008 -0.00003 0.00006 2.31477 A36 1.94450 0.00005 0.00006 -0.00003 0.00002 1.94452 A37 2.13030 -0.00001 0.00006 -0.00000 0.00006 2.13035 A38 2.07775 -0.00000 0.00000 -0.00001 -0.00001 2.07774 A39 2.07493 0.00001 -0.00006 0.00001 -0.00005 2.07488 A40 2.20857 -0.00009 0.00016 -0.00006 0.00010 2.20867 A41 1.83212 -0.00003 -0.00012 0.00002 -0.00010 1.83202 A42 2.24249 0.00011 -0.00003 0.00003 0.00000 2.24249 A43 1.98403 0.00009 -0.00046 -0.00014 -0.00060 1.98343 A44 1.92187 -0.00008 0.00148 -0.00027 0.00121 1.92309 A45 1.91363 -0.00001 -0.00095 0.00022 -0.00074 1.91289 A46 1.84388 0.00002 0.00017 -0.00005 0.00012 1.84400 A47 1.89856 -0.00005 -0.00001 0.00009 0.00008 1.89863 A48 1.89928 0.00002 -0.00018 0.00015 -0.00003 1.89925 A49 1.97753 -0.00004 0.00070 -0.00024 0.00046 1.97799 A50 1.93783 0.00004 -0.00080 0.00015 -0.00065 1.93717 A51 1.91539 -0.00002 0.00056 0.00006 0.00062 1.91601 A52 1.81215 0.00004 -0.00020 -0.00005 -0.00025 1.81190 A53 1.89309 -0.00003 0.00019 0.00012 0.00032 1.89340 A54 1.92527 0.00001 -0.00051 -0.00005 -0.00056 1.92471 A55 1.77298 -0.00003 0.00026 -0.00004 0.00022 1.77320 A56 1.90711 0.00005 -0.00035 0.00021 -0.00014 1.90697 A57 1.93635 -0.00000 0.00001 0.00003 0.00004 1.93640 A58 1.96791 -0.00003 0.00009 -0.00020 -0.00011 1.96780 A59 1.93230 0.00001 -0.00026 0.00007 -0.00019 1.93212 A60 1.94077 0.00000 0.00023 -0.00007 0.00017 1.94094 A61 1.74920 0.00002 0.00004 -0.00002 0.00003 1.74922 A62 2.01364 -0.00004 0.00023 -0.00011 0.00012 2.01376 A63 1.90038 0.00002 -0.00020 0.00010 -0.00011 1.90027 A64 2.04204 -0.00003 -0.00015 -0.00007 -0.00021 2.04182 A65 1.89694 0.00002 -0.00043 -0.00013 -0.00056 1.89637 A66 1.85660 0.00001 0.00043 0.00022 0.00064 1.85724 A67 1.77081 0.00003 -0.00037 0.00013 -0.00024 1.77057 A68 1.90726 -0.00002 0.00015 0.00013 0.00028 1.90754 A69 1.99439 -0.00002 0.00025 -0.00015 0.00010 1.99448 A70 1.87984 0.00000 0.00040 -0.00020 0.00019 1.88003 A71 1.95262 -0.00002 -0.00034 0.00006 -0.00028 1.95235 A72 1.94834 0.00004 -0.00009 0.00004 -0.00005 1.94829 A73 1.79809 0.00001 -0.00042 -0.00007 -0.00048 1.79761 A74 1.85147 -0.00003 0.00048 0.00001 0.00049 1.85196 A75 1.97481 0.00000 -0.00025 -0.00010 -0.00036 1.97445 A76 1.93573 -0.00001 0.00016 0.00005 0.00021 1.93594 A77 1.94893 0.00003 -0.00027 -0.00006 -0.00033 1.94859 A78 1.94756 -0.00001 0.00029 0.00015 0.00044 1.94800 A79 1.95824 0.00004 -0.00086 0.00026 -0.00060 1.95764 A80 1.85867 -0.00005 -0.00010 0.00013 0.00004 1.85871 A81 1.93419 0.00006 0.00063 -0.00029 0.00034 1.93453 A82 1.89938 0.00002 -0.00005 0.00002 -0.00003 1.89934 A83 1.90567 -0.00005 0.00053 -0.00013 0.00039 1.90606 A84 1.90643 -0.00002 -0.00017 0.00002 -0.00015 1.90628 A85 2.02957 -0.00003 -0.00020 0.00025 0.00005 2.02962 A86 1.85634 0.00001 0.00026 0.00005 0.00032 1.85666 A87 1.88711 0.00001 -0.00018 -0.00010 -0.00028 1.88683 A88 1.90970 -0.00001 -0.00014 -0.00049 -0.00063 1.90906 A89 1.86042 0.00003 -0.00038 0.00021 -0.00017 1.86025 A90 1.91984 0.00000 0.00071 0.00007 0.00079 1.92063 A91 2.12341 0.00001 -0.00019 0.00002 -0.00018 2.12323 A92 2.13588 -0.00003 0.00003 -0.00009 -0.00006 2.13582 A93 2.02388 0.00002 0.00016 0.00007 0.00024 2.02412 A94 2.01748 -0.00004 -0.00011 -0.00007 -0.00018 2.01730 A95 2.15814 -0.00002 0.00023 0.00005 0.00028 2.15843 A96 2.10726 0.00006 -0.00013 -0.00000 -0.00013 2.10713 A97 2.05550 0.00001 0.00008 -0.00005 0.00005 2.05555 A98 2.07223 -0.00002 0.00032 -0.00010 0.00024 2.07248 A99 2.07488 -0.00002 0.00016 -0.00006 0.00013 2.07500 A100 2.01237 -0.00000 -0.00229 -0.00072 -0.00307 2.00931 A101 2.11384 0.00003 -0.00269 -0.00087 -0.00362 2.11022 A102 2.03631 0.00002 -0.00238 -0.00076 -0.00320 2.03311 A103 2.06257 -0.00004 0.00009 -0.00005 0.00003 2.06260 A104 1.94399 0.00003 -0.00006 -0.00000 -0.00006 1.94393 A105 1.81826 0.00001 -0.00010 0.00008 -0.00002 1.81824 A106 1.84782 -0.00004 0.00006 0.00000 0.00007 1.84788 A107 2.22402 -0.00027 -0.00002 -0.00014 -0.00017 2.22385 A108 2.20296 0.00031 -0.00011 0.00021 0.00010 2.20306 A109 2.05553 -0.00000 0.00015 0.00009 0.00022 2.05575 A110 2.11635 -0.00008 0.00054 -0.00017 0.00034 2.11669 A111 2.11068 0.00008 -0.00092 -0.00005 -0.00100 2.10968 A112 1.89112 -0.00001 0.00038 -0.00021 0.00017 1.89129 A113 1.89383 -0.00017 -0.00005 0.00014 0.00008 1.89391 A114 1.84576 0.00006 -0.00021 0.00001 -0.00020 1.84557 A115 1.90048 0.00001 -0.00003 0.00008 0.00005 1.90052 A116 1.98275 0.00000 0.00045 0.00023 0.00067 1.98342 A117 1.91184 0.00002 -0.00009 0.00022 0.00013 1.91196 A118 1.93665 0.00004 0.00000 0.00003 0.00004 1.93669 A119 1.89622 -0.00007 0.00031 -0.00014 0.00018 1.89640 A120 2.12329 -0.00015 0.00110 0.00040 0.00150 2.12479 A121 2.09339 -0.00040 0.00061 0.00009 0.00069 2.09409 A122 2.21142 -0.00028 -0.00151 0.00002 -0.00149 2.20993 A123 1.98645 0.00005 -0.00006 0.00001 -0.00005 1.98640 A124 1.83344 -0.00004 0.00192 0.00034 0.00226 1.83570 A125 1.75564 0.00006 -0.00115 -0.00032 -0.00147 1.75417 A126 2.04956 0.00010 -0.00020 0.00003 -0.00016 2.04940 A127 2.00497 -0.00008 0.00014 0.00009 0.00023 2.00520 A128 1.79962 -0.00011 -0.00072 -0.00020 -0.00092 1.79870 A129 2.03924 -0.00004 0.00043 0.00003 0.00046 2.03970 A130 1.76169 0.00016 0.00308 0.00107 0.00415 1.76584 A131 1.75566 0.00018 -0.00429 -0.00117 -0.00546 1.75019 A132 2.06406 0.00009 -0.00322 -0.00093 -0.00414 2.05991 A133 1.98423 -0.00001 0.00289 0.00087 0.00376 1.98799 A134 1.81711 -0.00039 0.00095 0.00010 0.00105 1.81816 D1 0.00293 -0.00001 -0.00015 0.00008 -0.00007 0.00286 D2 -3.14016 -0.00000 -0.00014 0.00012 -0.00003 -3.14018 D3 0.00579 0.00000 0.00013 -0.00008 0.00005 0.00584 D4 -3.13429 -0.00000 0.00012 -0.00011 0.00000 -3.13429 D5 0.01538 -0.00002 0.00019 0.00003 0.00022 0.01560 D6 -3.12921 -0.00003 0.00021 -0.00023 -0.00002 -3.12923 D7 -0.02575 0.00002 -0.00022 -0.00006 -0.00029 -0.02604 D8 -3.03432 -0.00000 0.00030 -0.00059 -0.00029 -3.03461 D9 3.11870 0.00003 -0.00024 0.00019 -0.00005 3.11864 D10 0.11013 0.00000 0.00028 -0.00034 -0.00006 0.11007 D11 0.06920 -0.00001 0.00416 0.00052 0.00468 0.07388 D12 -3.05745 -0.00000 0.00401 0.00064 0.00465 -3.05280 D13 2.20217 -0.00001 0.00410 0.00046 0.00456 2.20674 D14 -0.92448 0.00000 0.00395 0.00059 0.00454 -0.91994 D15 -2.07676 -0.00002 0.00415 0.00048 0.00464 -2.07212 D16 1.07977 -0.00001 0.00400 0.00061 0.00461 1.08438 D17 -0.06804 0.00001 -0.00401 -0.00050 -0.00452 -0.07256 D18 3.06869 0.00000 -0.00347 -0.00058 -0.00404 3.06465 D19 -2.19311 0.00001 -0.00416 -0.00059 -0.00474 -2.19786 D20 0.94362 0.00001 -0.00361 -0.00066 -0.00427 0.93936 D21 2.06280 0.00002 -0.00408 -0.00046 -0.00454 2.05826 D22 -1.08365 0.00001 -0.00353 -0.00053 -0.00406 -1.08771 D23 -0.01145 0.00001 -0.00230 -0.00050 -0.00280 -0.01425 D24 -3.10902 0.00002 -0.00045 0.00013 -0.00032 -3.10934 D25 3.11520 0.00001 -0.00215 -0.00062 -0.00278 3.11243 D26 0.01763 0.00001 -0.00030 0.00001 -0.00029 0.01734 D27 -0.05495 -0.00001 -0.00022 0.00039 0.00017 -0.05479 D28 3.04894 -0.00007 -0.00771 -0.00341 -0.01113 3.03781 D29 3.04569 -0.00001 -0.00192 -0.00020 -0.00212 3.04357 D30 -0.13360 -0.00007 -0.00941 -0.00400 -0.01341 -0.14701 D31 0.00984 -0.00000 0.00212 0.00049 0.00261 0.01245 D32 -3.12719 -0.00000 0.00160 0.00056 0.00216 -3.12503 D33 3.14060 0.00000 0.00102 0.00007 0.00109 -3.14149 D34 0.00357 0.00000 0.00051 0.00014 0.00065 0.00421 D35 0.05568 0.00000 0.00029 -0.00039 -0.00010 0.05558 D36 -3.04834 0.00007 0.00772 0.00340 0.01112 -3.03722 D37 -3.07532 -0.00000 0.00136 0.00002 0.00138 -3.07394 D38 0.10385 0.00006 0.00879 0.00381 0.01260 0.11644 D39 -3.09127 0.00001 0.00252 -0.00102 0.00150 -3.08977 D40 1.12705 -0.00002 0.00157 -0.00068 0.00089 1.12794 D41 -0.96218 0.00001 0.00147 -0.00084 0.00064 -0.96154 D42 -1.05148 0.00001 0.00122 -0.00064 0.00058 -1.05090 D43 -3.11635 -0.00002 0.00027 -0.00030 -0.00003 -3.11638 D44 1.07761 0.00001 0.00017 -0.00046 -0.00029 1.07732 D45 1.07639 -0.00001 0.00090 -0.00060 0.00030 1.07669 D46 -0.98848 -0.00004 -0.00005 -0.00025 -0.00031 -0.98879 D47 -3.07770 -0.00001 -0.00015 -0.00041 -0.00057 -3.07827 D48 -1.97791 0.00001 0.01088 0.00105 0.01193 -1.96598 D49 2.22050 -0.00006 0.01298 0.00059 0.01357 2.23407 D50 0.15845 -0.00008 0.01369 0.00039 0.01408 0.17253 D51 -2.81941 0.00017 -0.00324 -0.00081 -0.00405 -2.82346 D52 1.43246 0.00011 -0.00289 -0.00070 -0.00359 1.42886 D53 -0.70057 0.00008 -0.00210 -0.00077 -0.00287 -0.70345 D54 1.41959 0.00006 -0.00281 -0.00096 -0.00377 1.41582 D55 -0.61173 0.00000 -0.00246 -0.00085 -0.00331 -0.61504 D56 -2.74476 -0.00002 -0.00167 -0.00093 -0.00260 -2.74735 D57 -0.69606 0.00004 -0.00242 -0.00088 -0.00330 -0.69936 D58 -2.72738 -0.00001 -0.00208 -0.00076 -0.00285 -2.73023 D59 1.42277 -0.00004 -0.00129 -0.00084 -0.00213 1.42065 D60 1.68177 -0.00006 -0.00115 0.00020 -0.00095 1.68083 D61 -2.50276 0.00007 -0.00212 0.00045 -0.00167 -2.50443 D62 -0.44434 0.00013 -0.00219 0.00038 -0.00181 -0.44615 D63 -3.10541 0.00000 0.00053 -0.00009 0.00044 -3.10497 D64 0.01424 0.00001 0.00054 -0.00017 0.00037 0.01461 D65 0.04462 0.00001 0.00052 -0.00010 0.00042 0.04504 D66 -3.11891 0.00001 0.00053 -0.00018 0.00035 -3.11857 D67 -0.00539 -0.00001 -0.00060 0.00018 -0.00042 -0.00581 D68 3.13217 0.00001 -0.00005 -0.00006 -0.00011 3.13207 D69 3.12954 -0.00002 -0.00060 0.00019 -0.00041 3.12913 D70 -0.01609 0.00000 -0.00004 -0.00005 -0.00009 -0.01618 D71 3.13435 0.00000 -0.00008 0.00002 -0.00006 3.13429 D72 0.00090 0.00001 -0.00008 0.00001 -0.00007 0.00083 D73 -2.94218 0.00005 -0.00089 0.00023 -0.00065 -2.94284 D74 -0.22524 -0.00003 0.00074 -0.00030 0.00043 -0.22480 D75 0.22132 0.00005 -0.00089 0.00031 -0.00058 0.22074 D76 2.93826 -0.00003 0.00073 -0.00022 0.00051 2.93877 D77 -0.01329 0.00000 -0.00021 0.00006 -0.00015 -0.01344 D78 3.10707 0.00000 -0.00020 -0.00002 -0.00022 3.10684 D79 -0.00416 0.00001 0.00028 -0.00006 0.00022 -0.00395 D80 -3.14078 -0.00002 -0.00041 0.00023 -0.00017 -3.14096 D81 0.02381 -0.00002 0.00015 0.00006 0.00021 0.02402 D82 3.03447 -0.00005 -0.00036 0.00055 0.00019 3.03466 D83 -3.12192 0.00000 0.00072 -0.00018 0.00054 -3.12138 D84 -0.11126 -0.00003 0.00021 0.00030 0.00051 -0.11074 D85 -2.65009 0.00003 -0.00017 -0.00016 -0.00033 -2.65042 D86 1.55033 0.00006 -0.00026 -0.00000 -0.00026 1.55007 D87 -0.59561 0.00002 -0.00032 -0.00008 -0.00041 -0.59602 D88 -0.54088 0.00000 0.00151 -0.00061 0.00090 -0.53997 D89 -2.62364 0.00003 0.00142 -0.00045 0.00097 -2.62267 D90 1.51360 -0.00001 0.00135 -0.00053 0.00083 1.51443 D91 1.49567 0.00001 0.00139 -0.00041 0.00097 1.49665 D92 -0.58709 0.00004 0.00129 -0.00025 0.00104 -0.58605 D93 -2.73303 0.00000 0.00123 -0.00033 0.00090 -2.73214 D94 2.37440 0.00008 -0.00248 0.00104 -0.00144 2.37296 D95 0.22519 0.00000 -0.00288 0.00139 -0.00149 0.22370 D96 -1.81087 0.00004 -0.00286 0.00124 -0.00163 -1.81250 D97 -2.84259 -0.00006 0.00071 -0.00028 0.00044 -2.84215 D98 1.23119 -0.00002 0.00073 -0.00012 0.00061 1.23181 D99 -0.85399 -0.00003 0.00018 -0.00040 -0.00022 -0.85420 D100 -0.73845 -0.00001 -0.00001 -0.00026 -0.00027 -0.73872 D101 -2.94786 0.00004 0.00001 -0.00010 -0.00009 -2.94795 D102 1.25015 0.00003 -0.00054 -0.00038 -0.00092 1.24923 D103 1.30928 0.00001 -0.00061 -0.00028 -0.00089 1.30839 D104 -0.90012 0.00006 -0.00059 -0.00012 -0.00071 -0.90084 D105 -2.98530 0.00005 -0.00114 -0.00040 -0.00154 -2.98684 D106 2.77259 0.00000 -0.00094 0.00014 -0.00080 2.77179 D107 0.64187 0.00000 -0.00123 0.00038 -0.00086 0.64101 D108 -1.38332 0.00001 -0.00112 0.00028 -0.00084 -1.38416 D109 0.63227 0.00001 0.00004 -0.00029 -0.00025 0.63202 D110 -1.34968 0.00000 -0.00029 -0.00017 -0.00046 -1.35014 D111 2.73646 -0.00001 -0.00048 -0.00021 -0.00069 2.73577 D112 2.67125 0.00004 -0.00018 -0.00016 -0.00033 2.67092 D113 0.68930 0.00003 -0.00051 -0.00003 -0.00054 0.68876 D114 -1.50774 0.00002 -0.00070 -0.00008 -0.00077 -1.50851 D115 -1.42513 0.00003 -0.00000 -0.00034 -0.00034 -1.42547 D116 2.87610 0.00002 -0.00033 -0.00021 -0.00055 2.87555 D117 0.67906 0.00001 -0.00052 -0.00026 -0.00078 0.67828 D118 -2.80981 -0.00003 0.00738 -0.00133 0.00604 -2.80377 D119 1.51570 -0.00000 0.00722 -0.00130 0.00592 1.52162 D120 -0.66650 0.00001 0.00731 -0.00120 0.00611 -0.66038 D121 0.55843 -0.00002 0.00129 -0.00002 0.00127 0.55970 D122 -1.47678 -0.00000 0.00110 -0.00005 0.00105 -1.47574 D123 2.66556 0.00002 0.00056 -0.00018 0.00038 2.66594 D124 2.74864 -0.00007 0.00152 -0.00021 0.00132 2.74996 D125 0.71343 -0.00005 0.00134 -0.00024 0.00109 0.71452 D126 -1.42741 -0.00003 0.00080 -0.00037 0.00042 -1.42699 D127 -1.43280 -0.00006 0.00164 -0.00007 0.00157 -1.43122 D128 2.81518 -0.00004 0.00145 -0.00010 0.00135 2.81653 D129 0.67434 -0.00002 0.00091 -0.00023 0.00068 0.67502 D130 0.94070 0.00002 -0.00430 0.00117 -0.00314 0.93756 D131 -1.11043 0.00004 -0.00444 0.00134 -0.00310 -1.11353 D132 3.04982 0.00003 -0.00411 0.00138 -0.00273 3.04709 D133 1.55248 0.00001 -0.00236 0.00136 -0.00101 1.55147 D134 -0.52391 -0.00001 -0.00175 0.00110 -0.00065 -0.52456 D135 -2.59548 0.00001 -0.00183 0.00116 -0.00067 -2.59615 D136 -2.72830 -0.00000 -0.00221 0.00148 -0.00073 -2.72902 D137 1.47850 -0.00002 -0.00160 0.00123 -0.00037 1.47813 D138 -0.59307 0.00000 -0.00168 0.00129 -0.00039 -0.59346 D139 -0.58087 0.00003 -0.00227 0.00143 -0.00084 -0.58171 D140 -2.65726 0.00001 -0.00166 0.00117 -0.00048 -2.65774 D141 1.55436 0.00003 -0.00174 0.00123 -0.00051 1.55386 D142 -0.59985 -0.00004 0.00026 -0.00011 0.00016 -0.59970 D143 -2.50973 -0.00006 0.00042 -0.00021 0.00021 -2.50952 D144 1.62341 -0.00006 0.00063 -0.00017 0.00046 1.62387 D145 1.92183 0.00000 -0.00203 -0.00020 -0.00223 1.91960 D146 -0.20927 0.00003 -0.00191 0.00023 -0.00169 -0.21095 D147 -2.27063 0.00003 -0.00279 0.00016 -0.00263 -2.27326 D148 -2.38698 -0.00003 -0.00162 -0.00020 -0.00183 -2.38880 D149 1.76511 0.00001 -0.00151 0.00022 -0.00128 1.76383 D150 -0.29625 -0.00000 -0.00238 0.00016 -0.00223 -0.29848 D151 -0.20290 -0.00002 -0.00133 -0.00001 -0.00134 -0.20424 D152 -2.33400 0.00001 -0.00121 0.00042 -0.00079 -2.33479 D153 1.88782 0.00000 -0.00209 0.00035 -0.00174 1.88609 D154 -2.98182 0.00002 0.00338 0.00117 0.00455 -2.97727 D155 1.36103 0.00003 0.00354 0.00122 0.00476 1.36579 D156 -0.82381 -0.00000 0.00356 0.00114 0.00470 -0.81910 D157 -2.26334 0.00004 -0.00434 0.00033 -0.00401 -2.26736 D158 1.03705 0.00004 -0.00373 -0.00028 -0.00401 1.03304 D159 -0.21105 0.00001 -0.00501 0.00066 -0.00435 -0.21540 D160 3.08934 0.00002 -0.00440 0.00005 -0.00434 3.08500 D161 1.86850 -0.00003 -0.00494 0.00061 -0.00433 1.86417 D162 -1.11430 -0.00002 -0.00432 0.00000 -0.00432 -1.11861 D163 0.19402 0.00001 0.00291 -0.00157 0.00135 0.19537 D164 -1.92043 -0.00002 0.00402 -0.00197 0.00206 -1.91837 D165 2.28369 0.00003 0.00352 -0.00182 0.00169 2.28538 D166 -1.12146 0.00005 -0.01009 -0.00123 -0.01133 -1.13279 D167 1.98124 -0.00002 -0.01779 -0.00515 -0.02294 1.95830 D168 0.98129 0.00003 -0.01000 -0.00137 -0.01137 0.96993 D169 -2.19918 -0.00004 -0.01770 -0.00529 -0.02298 -2.22217 D170 3.05666 0.00004 -0.00944 -0.00143 -0.01087 3.04579 D171 -0.12382 -0.00003 -0.01714 -0.00534 -0.02248 -0.14630 D172 -0.26750 -0.00001 0.00200 -0.00038 0.00161 -0.26589 D173 -2.47290 0.00003 0.00216 -0.00042 0.00174 -2.47116 D174 1.77212 0.00001 0.00229 -0.00043 0.00186 1.77399 D175 0.00493 -0.00001 0.00003 -0.00001 0.00002 0.00495 D176 -3.11037 0.00000 0.00050 0.00096 0.00146 -3.10891 D177 -3.14126 -0.00001 0.00054 -0.00008 0.00047 -3.14079 D178 0.02662 -0.00000 0.00102 0.00089 0.00191 0.02853 D179 2.96959 0.00004 -0.00446 -0.00102 -0.00546 2.96413 D180 0.35315 -0.00006 0.01094 0.00391 0.01483 0.36798 D181 -0.19746 0.00003 -0.00491 -0.00196 -0.00685 -0.20431 D182 -2.81390 -0.00007 0.01049 0.00297 0.01344 -2.80046 D183 3.03290 0.00010 0.02293 0.00820 0.03112 3.06402 D184 0.76746 -0.00003 0.02169 0.00788 0.02956 0.79703 D185 -1.09675 0.00007 0.02232 0.00810 0.03042 -1.06633 D186 0.03090 0.00020 0.05413 0.02022 0.07435 0.10525 D187 -2.23215 -0.00003 0.05552 0.02054 0.07606 -2.15609 D188 2.18728 0.00029 0.05485 0.02047 0.07533 2.26261 D189 2.37708 0.00019 -0.00891 0.00055 -0.00836 2.36872 D190 0.14940 0.00008 -0.01035 0.00022 -0.01012 0.13928 D191 -2.07432 0.00020 -0.00980 0.00024 -0.00956 -2.08388 D192 3.00419 0.00026 0.00230 0.00194 0.00424 3.00842 D193 0.75701 0.00011 0.00132 0.00163 0.00295 0.75996 D194 -1.46416 0.00040 -0.00107 0.00105 -0.00002 -1.46419 D195 2.94311 -0.00006 0.00526 -0.00154 0.00372 2.94684 D196 -1.19943 -0.00000 0.00450 -0.00170 0.00280 -1.19663 D197 1.05212 -0.00001 0.00377 -0.00175 0.00202 1.05414 D198 -2.43488 -0.00001 -0.00241 0.00110 -0.00131 -2.43619 D199 -0.24090 0.00005 -0.00321 0.00082 -0.00239 -0.24329 D200 2.02891 -0.00014 -0.00462 0.00030 -0.00431 2.02460 Item Value Threshold Converged? Maximum Force 0.001067 0.002500 YES RMS Force 0.000092 0.001667 YES Maximum Displacement 0.139859 0.010000 NO RMS Displacement 0.021339 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H29N7O14P2)] Deg. of freedom 213 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.806296 4.079953 -0.220461 2 6 0 -3.212747 1.675581 0.343083 3 6 0 8.237110 1.709675 -1.146907 4 6 0 7.117160 1.232452 -2.042955 5 6 0 5.947107 0.778222 -1.578976 6 6 0 6.656882 1.025836 0.678157 7 6 0 -3.125607 -2.281691 -0.292149 8 6 0 2.240764 -1.946660 -1.682217 9 6 0 -4.214854 3.459417 -0.234224 10 6 0 -4.639413 4.734472 -0.662106 11 6 0 -5.225187 2.582065 0.171086 12 6 0 -4.419970 -1.861312 0.369380 13 6 0 2.582063 -0.907180 -0.637428 14 6 0 -5.479173 -1.351547 -0.618521 15 6 0 2.352898 0.538720 -1.117626 16 6 0 -6.282978 -0.375295 0.265037 17 6 0 3.182082 1.309714 -0.070175 18 6 0 -5.174713 0.226387 1.140327 19 6 0 4.344859 0.314627 0.260262 20 6 0 7.870867 1.495682 0.312780 21 6 0 8.816252 1.781284 1.418495 22 7 0 -3.767118 5.667982 -1.121073 23 7 0 10.053421 2.261744 1.036260 24 7 0 -5.952376 5.027726 -0.638702 25 7 0 -6.542366 2.837402 0.196993 26 7 0 -2.966328 2.878399 -0.119935 27 7 0 -4.566343 1.417261 0.525299 28 7 0 5.660614 0.688655 -0.208759 29 8 0 -6.260772 -2.449860 -1.077363 30 8 0 1.017831 0.913926 -1.269181 31 8 0 -7.146114 -1.111667 1.109296 32 8 0 2.331609 1.486667 1.052998 33 8 0 -0.816865 -2.108221 2.704603 34 8 0 0.880891 -5.308904 -0.350790 35 8 0 8.556867 1.585631 2.605814 36 8 0 -0.658284 -0.705534 0.549876 37 8 0 -0.487578 -3.543259 -1.734533 38 8 0 -4.182236 -0.774802 1.277241 39 8 0 3.975381 -0.943164 -0.314682 40 8 0 -2.221861 -2.810518 0.712996 41 8 0 2.052706 -3.269821 -1.100003 42 8 0 0.285192 -3.146750 0.735027 43 15 0 -0.872206 -2.055458 1.109640 44 15 0 0.588484 -3.782795 -0.748177 45 1 0 -7.856044 4.366791 -0.221764 46 1 0 -2.464545 0.928517 0.570247 47 1 0 9.170142 1.176261 -1.395721 48 1 0 8.455258 2.775142 -1.354386 49 1 0 7.275273 1.246429 -3.117314 50 1 0 5.165182 0.412412 -2.232296 51 1 0 6.438725 0.888585 1.732264 52 1 0 -3.304938 -3.091209 -1.002982 53 1 0 -2.648313 -1.445845 -0.808005 54 1 0 3.062511 -2.059236 -2.392461 55 1 0 1.330434 -1.650739 -2.212103 56 1 0 -4.837904 -2.706377 0.930500 57 1 0 1.978710 -1.074231 0.263373 58 1 0 -5.010328 -0.819976 -1.456991 59 1 0 2.824255 0.665319 -2.101062 60 1 0 -6.825352 0.395551 -0.293614 61 1 0 3.563334 2.267814 -0.442996 62 1 0 -5.559857 0.489303 2.129683 63 1 0 4.415616 0.223092 1.351189 64 1 0 -4.107997 6.609961 -1.244166 65 1 0 -2.779163 5.522104 -0.975641 66 1 0 10.632592 2.604810 1.790779 67 1 0 10.185079 2.695924 0.134299 68 1 0 -6.701614 -2.188305 -1.900836 69 1 0 0.548052 0.731333 -0.433984 70 1 0 -7.424707 -1.888237 0.590169 71 1 0 2.757679 2.093609 1.676603 72 1 0 -1.025404 -2.983195 3.073149 73 1 0 0.345845 -5.898162 -0.908005 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0967770 0.0309167 0.0253340 726 basis functions, 1396 primitive gaussians, 726 cartesian basis functions 173 alpha electrons 173 beta electrons nuclear repulsion energy 6158.5576472081 Hartrees. NAtoms= 73 NActive= 73 NUniq= 73 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 1.94D+04 ExpMxC= 2.91D+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) = -2936.90459952 A.U. after 10 cycles Convg = 0.5947D-08 -V/T = 2.0078 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000958933 RMS 0.000113732 Step number 66 out of a maximum of 421 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.51D+00 RLast= 1.57D-01 DXMaxT set to 4.70D-01 Eigenvalues --- 0.00039 0.00174 0.00202 0.00307 0.00369 Eigenvalues --- 0.00489 0.00535 0.00578 0.00651 0.00791 Eigenvalues --- 0.00914 0.00985 0.01066 0.01153 0.01329 Eigenvalues --- 0.01398 0.01576 0.01833 0.01889 0.01975 Eigenvalues --- 0.02106 0.02137 0.02199 0.02240 0.02287 Eigenvalues --- 0.02339 0.02355 0.02404 0.02462 0.02554 Eigenvalues --- 0.02628 0.02704 0.02723 0.02840 0.02908 Eigenvalues --- 0.03141 0.03180 0.03215 0.03280 0.03635 Eigenvalues --- 0.03677 0.03851 0.04143 0.04212 0.04380 Eigenvalues --- 0.04528 0.04623 0.04932 0.05055 0.05066 Eigenvalues --- 0.05127 0.05325 0.05350 0.05448 0.05605 Eigenvalues --- 0.05615 0.05691 0.05748 0.05861 0.05930 Eigenvalues --- 0.05992 0.06049 0.06306 0.06394 0.06685 Eigenvalues --- 0.07082 0.07108 0.07130 0.07558 0.07689 Eigenvalues --- 0.07982 0.08406 0.08538 0.09163 0.09975 Eigenvalues --- 0.10127 0.10444 0.11129 0.12025 0.12076 Eigenvalues --- 0.13176 0.13686 0.14088 0.14359 0.14801 Eigenvalues --- 0.14985 0.15442 0.15544 0.15860 0.15930 Eigenvalues --- 0.15970 0.15994 0.15997 0.16001 0.16005 Eigenvalues --- 0.16009 0.16022 0.16052 0.16072 0.16114 Eigenvalues --- 0.16157 0.16285 0.16686 0.17227 0.17346 Eigenvalues --- 0.17798 0.18037 0.18408 0.19385 0.19528 Eigenvalues --- 0.19995 0.20669 0.20871 0.21526 0.21852 Eigenvalues --- 0.21999 0.22690 0.23277 0.23430 0.23537 Eigenvalues --- 0.23776 0.23845 0.24089 0.24887 0.24912 Eigenvalues --- 0.24974 0.25012 0.25138 0.25171 0.25259 Eigenvalues --- 0.25629 0.25875 0.26583 0.27214 0.27544 Eigenvalues --- 0.27767 0.28207 0.28673 0.29380 0.30190 Eigenvalues --- 0.31339 0.32429 0.33887 0.34012 0.34149 Eigenvalues --- 0.34190 0.34212 0.34238 0.34288 0.34308 Eigenvalues --- 0.34352 0.34367 0.34494 0.34508 0.34633 Eigenvalues --- 0.34662 0.34883 0.37076 0.37246 0.38044 Eigenvalues --- 0.38638 0.39165 0.39890 0.40355 0.40734 Eigenvalues --- 0.40999 0.41687 0.42099 0.42529 0.43262 Eigenvalues --- 0.44014 0.44296 0.44624 0.48388 0.48405 Eigenvalues --- 0.49208 0.49599 0.50214 0.50870 0.51069 Eigenvalues --- 0.51198 0.51438 0.51502 0.51762 0.52220 Eigenvalues --- 0.53030 0.53231 0.53754 0.55307 0.55615 Eigenvalues --- 0.55824 0.56831 0.56889 0.57365 0.59938 Eigenvalues --- 0.61106 0.61155 0.61376 0.63338 0.64942 Eigenvalues --- 0.70482 0.73990 0.76852 0.78584 0.80866 Eigenvalues --- 0.91508 0.94972 0.95620 0.96206 0.99146 Eigenvalues --- 1.00047 1.02073 1.328281000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 DIIS coeff's: 2.28700 -0.91298 -0.80993 0.13212 0.31216 DIIS coeff's: -0.06693 0.00987 0.12815 -0.05164 -0.04084 DIIS coeff's: 0.01579 -0.00195 -0.01296 0.00338 0.00877 Cosine: 0.956 > 0.500 Length: 1.796 GDIIS step was calculated using 15 of the last 15 vectors. Iteration 1 RMS(Cart)= 0.02616656 RMS(Int)= 0.00057089 Iteration 2 RMS(Cart)= 0.00069947 RMS(Int)= 0.00001273 Iteration 3 RMS(Cart)= 0.00000157 RMS(Int)= 0.00001270 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001270 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.53701 -0.00008 -0.00004 0.00000 -0.00003 2.53698 R2 2.52677 0.00000 0.00003 -0.00003 0.00000 2.52677 R3 2.05646 0.00001 -0.00003 0.00002 -0.00001 2.05645 R4 2.47971 -0.00013 -0.00000 -0.00002 -0.00002 2.47969 R5 2.62675 0.00028 -0.00019 0.00007 -0.00012 2.62663 R6 2.04363 0.00004 -0.00009 0.00002 -0.00007 2.04356 R7 2.85651 0.00003 0.00015 0.00002 0.00016 2.85666 R8 2.87252 0.00000 0.00008 0.00005 0.00012 2.87264 R9 2.08469 0.00003 -0.00023 -0.00003 -0.00026 2.08443 R10 2.09227 -0.00002 0.00020 0.00004 0.00023 2.09251 R11 2.52872 -0.00001 0.00006 0.00001 0.00007 2.52879 R12 2.05228 0.00002 -0.00003 0.00003 -0.00001 2.05228 R13 2.65074 0.00015 -0.00015 0.00004 -0.00010 2.65064 R14 2.04584 0.00009 -0.00009 0.00001 -0.00008 2.04576 R15 2.55499 -0.00005 0.00030 0.00004 0.00035 2.55534 R16 2.59991 0.00022 -0.00061 -0.00004 -0.00064 2.59927 R17 2.05065 0.00001 0.00004 0.00005 0.00009 2.05074 R18 2.85950 0.00031 -0.00012 -0.00002 -0.00014 2.85936 R19 2.74286 -0.00000 -0.00053 -0.00008 -0.00061 2.74225 R20 2.06384 0.00002 0.00014 -0.00009 0.00006 2.06390 R21 2.06366 -0.00002 0.00007 0.00003 0.00010 2.06376 R22 2.85879 -0.00014 -0.00015 -0.00012 -0.00027 2.85853 R23 2.75479 0.00005 -0.00066 -0.00021 -0.00087 2.75392 R24 2.06351 0.00002 0.00008 0.00004 0.00012 2.06363 R25 2.06754 0.00001 0.00002 0.00004 0.00006 2.06760 R26 2.66518 -0.00006 0.00001 -0.00004 -0.00003 2.66515 R27 2.64210 0.00002 0.00008 0.00002 0.00010 2.64220 R28 2.61128 0.00006 -0.00001 0.00001 -0.00000 2.61128 R29 2.56543 0.00008 0.00000 0.00007 0.00007 2.56550 R30 2.54266 0.00000 0.00005 -0.00002 0.00004 2.54270 R31 2.53592 0.00002 -0.00005 -0.00000 -0.00005 2.53587 R32 2.61596 0.00011 0.00011 -0.00004 0.00007 2.61603 R33 2.90165 0.00007 0.00029 -0.00007 0.00022 2.90186 R34 2.71308 -0.00018 -0.00093 0.00009 -0.00083 2.71224 R35 2.07325 -0.00002 0.00016 -0.00004 0.00012 2.07336 R36 2.91149 -0.00013 -0.00047 0.00012 -0.00035 2.91114 R37 2.70356 -0.00020 0.00100 -0.00004 0.00095 2.70451 R38 2.07301 -0.00001 -0.00009 0.00004 -0.00005 2.07295 R39 2.91523 0.00009 -0.00026 0.00012 -0.00013 2.91510 R40 2.69094 -0.00013 0.00005 -0.00001 0.00004 2.69098 R41 2.07476 0.00005 -0.00005 0.00003 -0.00002 2.07474 R42 2.91480 0.00001 0.00006 0.00002 0.00008 2.91488 R43 2.63625 0.00011 0.00011 0.00000 0.00012 2.63637 R44 2.07470 -0.00010 0.00009 -0.00003 0.00006 2.07476 R45 2.90084 -0.00009 0.00007 -0.00008 -0.00001 2.90083 R46 2.67249 0.00011 -0.00058 0.00009 -0.00049 2.67200 R47 2.07049 0.00002 0.00006 -0.00003 0.00003 2.07052 R48 2.95876 -0.00024 0.00017 0.00009 0.00026 2.95901 R49 2.68324 0.00025 -0.00034 0.00004 -0.00030 2.68293 R50 2.07208 -0.00002 0.00000 -0.00002 -0.00002 2.07206 R51 2.78153 -0.00005 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-0.00002 -0.00054 3.10631 D79 -0.00395 0.00001 0.00029 -0.00006 0.00023 -0.00372 D80 -3.14096 -0.00002 -0.00075 -0.00006 -0.00081 3.14142 D81 0.02402 -0.00002 0.00005 -0.00034 -0.00029 0.02373 D82 3.03466 -0.00007 -0.00006 -0.00028 -0.00034 3.03432 D83 -3.12138 -0.00000 0.00091 -0.00034 0.00057 -3.12081 D84 -0.11074 -0.00005 0.00080 -0.00028 0.00052 -0.11022 D85 -2.65042 0.00008 -0.00165 0.00033 -0.00132 -2.65174 D86 1.55007 0.00010 -0.00147 0.00036 -0.00112 1.54895 D87 -0.59602 0.00006 -0.00200 0.00032 -0.00168 -0.59770 D88 -0.53997 0.00002 -0.00029 -0.00041 -0.00070 -0.54067 D89 -2.62267 0.00004 -0.00011 -0.00039 -0.00050 -2.62317 D90 1.51443 -0.00000 -0.00064 -0.00043 -0.00107 1.51336 D91 1.49665 0.00002 -0.00001 -0.00020 -0.00021 1.49644 D92 -0.58605 0.00004 0.00017 -0.00018 -0.00001 -0.58606 D93 -2.73214 -0.00000 -0.00036 -0.00022 -0.00058 -2.73272 D94 2.37296 0.00013 0.00035 0.00061 0.00096 2.37391 D95 0.22370 -0.00001 0.00024 0.00094 0.00118 0.22488 D96 -1.81250 0.00007 0.00019 0.00082 0.00101 -1.81149 D97 -2.84215 -0.00008 0.00001 -0.00033 -0.00033 -2.84248 D98 1.23181 -0.00003 0.00035 -0.00035 0.00000 1.23181 D99 -0.85420 -0.00002 -0.00069 -0.00025 -0.00094 -0.85515 D100 -0.73872 -0.00001 -0.00034 -0.00011 -0.00045 -0.73917 D101 -2.94795 0.00005 0.00000 -0.00012 -0.00012 -2.94807 D102 1.24923 0.00006 -0.00104 -0.00003 -0.00107 1.24816 D103 1.30839 0.00002 -0.00097 -0.00008 -0.00105 1.30735 D104 -0.90084 0.00007 -0.00063 -0.00009 -0.00072 -0.90155 D105 -2.98684 0.00009 -0.00167 0.00000 -0.00166 -2.98851 D106 2.77179 -0.00001 -0.00001 0.00015 0.00014 2.77193 D107 0.64101 -0.00001 -0.00013 -0.00002 -0.00014 0.64087 D108 -1.38416 0.00001 -0.00010 0.00015 0.00005 -1.38411 D109 0.63202 0.00002 0.00007 -0.00012 -0.00005 0.63197 D110 -1.35014 0.00001 -0.00016 0.00006 -0.00009 -1.35024 D111 2.73577 0.00001 -0.00047 0.00010 -0.00037 2.73540 D112 2.67092 0.00005 0.00026 0.00008 0.00035 2.67127 D113 0.68876 0.00004 0.00003 0.00027 0.00030 0.68905 D114 -1.50851 0.00004 -0.00028 0.00031 0.00003 -1.50849 D115 -1.42547 0.00003 0.00044 -0.00013 0.00031 -1.42516 D116 2.87555 0.00002 0.00021 0.00006 0.00026 2.87582 D117 0.67828 0.00002 -0.00011 0.00010 -0.00001 0.67827 D118 -2.80377 -0.00007 0.00883 0.00111 0.00995 -2.79382 D119 1.52162 -0.00003 0.00883 0.00107 0.00989 1.53151 D120 -0.66038 -0.00001 0.00899 0.00123 0.01021 -0.65017 D121 0.55970 -0.00003 0.00068 0.00017 0.00085 0.56055 D122 -1.47574 0.00002 0.00020 0.00025 0.00045 -1.47528 D123 2.66594 0.00004 -0.00046 0.00012 -0.00034 2.66560 D124 2.74996 -0.00010 0.00061 0.00008 0.00068 2.75064 D125 0.71452 -0.00005 0.00013 0.00016 0.00029 0.71482 D126 -1.42699 -0.00003 -0.00053 0.00004 -0.00050 -1.42749 D127 -1.43122 -0.00009 0.00080 0.00014 0.00095 -1.43027 D128 2.81653 -0.00004 0.00033 0.00023 0.00056 2.81708 D129 0.67502 -0.00002 -0.00033 0.00010 -0.00023 0.67478 D130 0.93756 0.00005 -0.00252 0.00219 -0.00032 0.93724 D131 -1.11353 0.00009 -0.00239 0.00223 -0.00016 -1.11369 D132 3.04709 0.00006 -0.00186 0.00211 0.00026 3.04735 D133 1.55147 0.00002 -0.00066 0.00063 -0.00003 1.55144 D134 -0.52456 -0.00002 0.00002 0.00072 0.00073 -0.52383 D135 -2.59615 0.00002 0.00001 0.00060 0.00061 -2.59554 D136 -2.72902 -0.00001 -0.00039 0.00048 0.00008 -2.72894 D137 1.47813 -0.00005 0.00028 0.00056 0.00084 1.47898 D138 -0.59346 -0.00001 0.00028 0.00044 0.00072 -0.59274 D139 -0.58171 0.00004 -0.00024 0.00052 0.00027 -0.58144 D140 -2.65774 0.00000 0.00043 0.00060 0.00103 -2.65671 D141 1.55386 0.00005 0.00043 0.00048 0.00091 1.55476 D142 -0.59970 -0.00003 -0.00286 -0.00064 -0.00350 -0.60320 D143 -2.50952 -0.00008 -0.00285 -0.00067 -0.00352 -2.51303 D144 1.62387 -0.00008 -0.00272 -0.00073 -0.00346 1.62042 D145 1.91960 0.00001 -0.00159 -0.00041 -0.00200 1.91760 D146 -0.21095 0.00003 -0.00063 -0.00019 -0.00082 -0.21177 D147 -2.27326 0.00004 -0.00188 -0.00020 -0.00208 -2.27534 D148 -2.38880 -0.00003 -0.00089 -0.00045 -0.00133 -2.39014 D149 1.76383 -0.00001 0.00007 -0.00022 -0.00015 1.76368 D150 -0.29848 0.00000 -0.00118 -0.00023 -0.00141 -0.29989 D151 -0.20424 -0.00003 -0.00038 -0.00049 -0.00086 -0.20511 D152 -2.33479 -0.00001 0.00058 -0.00026 0.00032 -2.33447 D153 1.88609 -0.00000 -0.00067 -0.00027 -0.00094 1.88515 D154 -2.97727 0.00001 0.00771 0.00144 0.00915 -2.96811 D155 1.36579 0.00002 0.00774 0.00156 0.00930 1.37509 D156 -0.81910 -0.00001 0.00772 0.00164 0.00936 -0.80975 D157 -2.26736 0.00006 -0.00365 -0.00002 -0.00366 -2.27102 D158 1.03304 0.00007 -0.00357 -0.00010 -0.00367 1.02937 D159 -0.21540 0.00004 -0.00420 0.00005 -0.00415 -0.21955 D160 3.08500 0.00005 -0.00412 -0.00004 -0.00416 3.08084 D161 1.86417 -0.00003 -0.00440 0.00018 -0.00422 1.85995 D162 -1.11861 -0.00002 -0.00432 0.00009 -0.00423 -1.12284 D163 0.19537 0.00002 -0.00017 -0.00104 -0.00122 0.19415 D164 -1.91837 -0.00009 0.00074 -0.00131 -0.00057 -1.91894 D165 2.28538 0.00003 0.00044 -0.00127 -0.00083 2.28454 D166 -1.13279 0.00006 -0.01242 -0.00180 -0.01423 -1.14702 D167 1.95830 -0.00000 -0.02773 -0.00721 -0.03494 1.92337 D168 0.96993 0.00003 -0.01268 -0.00186 -0.01454 0.95539 D169 -2.22217 -0.00004 -0.02799 -0.00726 -0.03524 -2.25741 D170 3.04579 0.00003 -0.01199 -0.00197 -0.01396 3.03183 D171 -0.14630 -0.00003 -0.02730 -0.00738 -0.03467 -0.18097 D172 -0.26589 -0.00000 0.00054 0.00011 0.00065 -0.26524 D173 -2.47116 0.00007 0.00106 0.00004 0.00110 -2.47006 D174 1.77399 0.00002 0.00100 0.00011 0.00111 1.77510 D175 0.00495 0.00001 -0.00045 0.00074 0.00029 0.00524 D176 -3.10891 -0.00001 0.00096 0.00020 0.00116 -3.10775 D177 -3.14079 0.00000 0.00004 0.00064 0.00068 -3.14011 D178 0.02853 -0.00001 0.00145 0.00011 0.00156 0.03009 D179 2.96413 0.00007 -0.00579 -0.00140 -0.00716 2.95697 D180 0.36798 -0.00013 0.01574 0.00293 0.01864 0.38662 D181 -0.20431 0.00008 -0.00715 -0.00088 -0.00800 -0.21231 D182 -2.80046 -0.00011 0.01439 0.00345 0.01781 -2.78265 D183 3.06402 0.00005 0.03631 0.01142 0.04772 3.11174 D184 0.79703 -0.00010 0.03436 0.01095 0.04531 0.84233 D185 -1.06633 0.00012 0.03488 0.01131 0.04619 -1.02014 D186 0.10525 0.00026 0.08580 0.03038 0.11618 0.22143 D187 -2.15609 -0.00005 0.08781 0.03071 0.11850 -2.03759 D188 2.26261 0.00030 0.08710 0.03080 0.11791 2.38052 D189 2.36872 0.00021 -0.00481 0.00102 -0.00380 2.36492 D190 0.13928 0.00009 -0.00700 0.00035 -0.00665 0.13263 D191 -2.08388 0.00027 -0.00643 0.00059 -0.00584 -2.08972 D192 3.00842 0.00027 0.00778 0.00121 0.00898 3.01741 D193 0.75996 0.00008 0.00642 0.00035 0.00676 0.76672 D194 -1.46419 0.00047 0.00283 -0.00048 0.00235 -1.46183 D195 2.94684 -0.00007 0.00163 -0.00197 -0.00034 2.94650 D196 -1.19663 0.00006 0.00046 -0.00197 -0.00151 -1.19814 D197 1.05414 -0.00002 0.00007 -0.00227 -0.00220 1.05194 D198 -2.43619 0.00005 -0.00193 0.00217 0.00025 -2.43594 D199 -0.24329 0.00012 -0.00315 0.00195 -0.00121 -0.24450 D200 2.02460 -0.00008 -0.00525 0.00103 -0.00422 2.02038 Item Value Threshold Converged? Maximum Force 0.000959 0.002500 YES RMS Force 0.000114 0.001667 YES Maximum Displacement 0.196897 0.010000 NO RMS Displacement 0.026111 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H29N7O14P2)] Deg. of freedom 213 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.776157 4.102728 -0.232590 2 6 0 -3.195423 1.681939 0.341564 3 6 0 8.223623 1.703075 -1.150437 4 6 0 7.118235 1.186604 -2.042937 5 6 0 5.953680 0.720921 -1.576381 6 6 0 6.647072 1.022715 0.679181 7 6 0 -3.134687 -2.279311 -0.291576 8 6 0 2.228831 -1.964260 -1.679328 9 6 0 -4.187929 3.468888 -0.242428 10 6 0 -4.605589 4.744793 -0.674490 11 6 0 -5.203153 2.597819 0.164393 12 6 0 -4.424155 -1.848529 0.372645 13 6 0 2.574561 -0.925789 -0.635196 14 6 0 -5.482250 -1.333840 -0.614066 15 6 0 2.354916 0.520988 -1.116607 16 6 0 -6.278292 -0.351377 0.269514 17 6 0 3.186695 1.287786 -0.068071 18 6 0 -5.164617 0.244804 1.141682 19 6 0 4.343437 0.285914 0.263688 20 6 0 7.855006 1.506416 0.311157 21 6 0 8.790949 1.825367 1.415284 22 7 0 -3.728280 5.672330 -1.136114 23 7 0 10.022151 2.320812 1.029275 24 7 0 -5.917063 5.044861 -0.652917 25 7 0 -6.518990 2.860015 0.188594 26 7 0 -2.942448 2.881970 -0.125109 27 7 0 -4.550408 1.430951 0.523213 28 7 0 5.662059 0.651381 -0.206138 29 8 0 -6.271971 -2.427644 -1.069832 30 8 0 1.022306 0.904127 -1.270484 31 8 0 -7.144201 -1.080891 1.116446 32 8 0 2.336229 1.470418 1.053996 33 8 0 -0.825695 -2.116964 2.706099 34 8 0 0.858430 -5.322972 -0.329617 35 8 0 8.531035 1.643599 2.604620 36 8 0 -0.659730 -0.714891 0.551721 37 8 0 -0.496087 -3.560511 -1.733318 38 8 0 -4.177523 -0.761969 1.277370 39 8 0 3.967696 -0.969637 -0.310403 40 8 0 -2.231334 -2.813090 0.710833 41 8 0 2.039780 -3.286824 -1.097228 42 8 0 0.274150 -3.161019 0.739943 43 15 0 -0.880895 -2.063412 1.111603 44 15 0 0.574865 -3.798286 -0.740905 45 1 0 -7.824397 4.394998 -0.235445 46 1 0 -2.451707 0.931461 0.572008 47 1 0 9.169000 1.185680 -1.385491 48 1 0 8.420155 2.769314 -1.375471 49 1 0 7.283144 1.180255 -3.116343 50 1 0 5.182257 0.326678 -2.225566 51 1 0 6.426237 0.899898 1.734558 52 1 0 -3.322999 -3.089185 -0.999722 53 1 0 -2.652332 -1.448632 -0.811169 54 1 0 3.048505 -2.077717 -2.391920 55 1 0 1.317963 -1.666012 -2.207045 56 1 0 -4.846218 -2.690057 0.936108 57 1 0 1.969438 -1.088529 0.265171 58 1 0 -5.011643 -0.806175 -1.454002 59 1 0 2.829397 0.644455 -2.098974 60 1 0 -6.816720 0.422061 -0.289405 61 1 0 3.574348 2.243131 -0.441336 62 1 0 -5.545685 0.511140 2.131691 63 1 0 4.413536 0.195662 1.354876 64 1 0 -4.064295 6.615881 -1.260683 65 1 0 -2.741309 5.522356 -0.988106 66 1 0 10.587231 2.690700 1.782123 67 1 0 10.141283 2.756402 0.125933 68 1 0 -6.705683 -2.167849 -1.897563 69 1 0 0.550280 0.724569 -0.435999 70 1 0 -7.431062 -1.854724 0.597806 71 1 0 2.761444 2.081719 1.673868 72 1 0 -0.997598 -3.000463 3.073308 73 1 0 0.405519 -5.917549 -0.950488 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0962874 0.0310403 0.0253835 726 basis functions, 1396 primitive gaussians, 726 cartesian basis functions 173 alpha electrons 173 beta electrons nuclear repulsion energy 6160.0856693322 Hartrees. NAtoms= 73 NActive= 73 NUniq= 73 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 1.94D+04 ExpMxC= 2.91D+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) = -2936.90463397 A.U. after 10 cycles Convg = 0.8228D-08 -V/T = 2.0078 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000802135 RMS 0.000127966 Step number 67 out of a maximum of 421 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.64D+00 RLast= 2.39D-01 DXMaxT set to 6.65D-01 Eigenvalues --- 0.00032 0.00170 0.00202 0.00297 0.00370 Eigenvalues --- 0.00468 0.00520 0.00579 0.00652 0.00775 Eigenvalues --- 0.00906 0.00981 0.01059 0.01164 0.01330 Eigenvalues --- 0.01402 0.01574 0.01834 0.01881 0.01975 Eigenvalues --- 0.02104 0.02136 0.02199 0.02240 0.02288 Eigenvalues --- 0.02339 0.02357 0.02404 0.02460 0.02559 Eigenvalues --- 0.02628 0.02692 0.02721 0.02833 0.02882 Eigenvalues --- 0.03141 0.03174 0.03212 0.03287 0.03638 Eigenvalues --- 0.03685 0.03881 0.04135 0.04332 0.04475 Eigenvalues --- 0.04552 0.04620 0.04947 0.05056 0.05068 Eigenvalues --- 0.05127 0.05334 0.05360 0.05447 0.05611 Eigenvalues --- 0.05617 0.05694 0.05750 0.05861 0.05930 Eigenvalues --- 0.06009 0.06048 0.06308 0.06386 0.06662 Eigenvalues --- 0.07079 0.07104 0.07129 0.07536 0.07680 Eigenvalues --- 0.07983 0.08411 0.08537 0.09130 0.09974 Eigenvalues --- 0.10125 0.10413 0.11128 0.12029 0.12075 Eigenvalues --- 0.13158 0.13675 0.14082 0.14432 0.14853 Eigenvalues --- 0.15021 0.15446 0.15563 0.15847 0.15929 Eigenvalues --- 0.15970 0.15994 0.15997 0.16001 0.16008 Eigenvalues --- 0.16010 0.16027 0.16052 0.16073 0.16122 Eigenvalues --- 0.16162 0.16289 0.16684 0.17332 0.17370 Eigenvalues --- 0.17846 0.18047 0.18416 0.19382 0.19481 Eigenvalues --- 0.19998 0.20701 0.20855 0.21520 0.21879 Eigenvalues --- 0.21997 0.22690 0.23269 0.23449 0.23547 Eigenvalues --- 0.23842 0.23902 0.24152 0.24890 0.24912 Eigenvalues --- 0.24974 0.25010 0.25163 0.25178 0.25294 Eigenvalues --- 0.25634 0.25864 0.26574 0.27149 0.27506 Eigenvalues --- 0.27803 0.28200 0.28665 0.29412 0.30424 Eigenvalues --- 0.31395 0.32508 0.33887 0.34002 0.34145 Eigenvalues --- 0.34190 0.34210 0.34238 0.34289 0.34308 Eigenvalues --- 0.34353 0.34370 0.34492 0.34504 0.34631 Eigenvalues --- 0.34656 0.34913 0.37089 0.37356 0.38210 Eigenvalues --- 0.38656 0.39018 0.39943 0.40391 0.40768 Eigenvalues --- 0.40986 0.41723 0.41984 0.42714 0.43260 Eigenvalues --- 0.44045 0.44412 0.44921 0.48388 0.48406 Eigenvalues --- 0.49204 0.49593 0.50232 0.50882 0.51088 Eigenvalues --- 0.51193 0.51438 0.51489 0.51898 0.52220 Eigenvalues --- 0.53078 0.53225 0.53783 0.55323 0.55636 Eigenvalues --- 0.55824 0.56812 0.56919 0.57322 0.60252 Eigenvalues --- 0.61115 0.61155 0.61627 0.63338 0.65074 Eigenvalues --- 0.68700 0.72319 0.76831 0.78445 0.82625 Eigenvalues --- 0.91667 0.94431 0.95239 0.96237 0.99145 Eigenvalues --- 1.00114 1.02995 1.292951000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.450 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 3.13366 -4.62206 1.33453 1.80998 0.25046 DIIS coeff's: -1.72133 0.66524 0.44688 -0.34452 -0.15847 DIIS coeff's: 0.12479 0.10012 -0.02723 0.01678 -0.00882 Cosine: 0.525 > 0.500 Length: 4.187 GDIIS step was calculated using 15 of the last 16 vectors. Iteration 1 RMS(Cart)= 0.01723045 RMS(Int)= 0.00024106 Iteration 2 RMS(Cart)= 0.00029210 RMS(Int)= 0.00003415 Iteration 3 RMS(Cart)= 0.00000033 RMS(Int)= 0.00003415 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.53698 -0.00008 -0.00006 0.00002 -0.00004 2.53693 R2 2.52677 0.00001 -0.00004 0.00004 -0.00000 2.52677 R3 2.05645 0.00001 0.00001 -0.00000 0.00000 2.05645 R4 2.47969 -0.00013 -0.00014 0.00002 -0.00012 2.47957 R5 2.62663 0.00031 0.00027 0.00007 0.00034 2.62698 R6 2.04356 0.00006 -0.00003 0.00001 -0.00003 2.04353 R7 2.85666 0.00003 0.00006 0.00006 0.00014 2.85680 R8 2.87264 -0.00000 0.00001 0.00005 0.00007 2.87271 R9 2.08443 0.00005 0.00003 -0.00001 0.00002 2.08445 R10 2.09251 -0.00003 0.00001 -0.00003 -0.00002 2.09249 R11 2.52879 -0.00000 -0.00001 0.00002 0.00002 2.52881 R12 2.05228 0.00003 0.00004 -0.00002 0.00003 2.05230 R13 2.65064 0.00019 0.00022 -0.00004 0.00016 2.65080 R14 2.04576 0.00010 0.00012 -0.00000 0.00011 2.04588 R15 2.55534 -0.00010 0.00005 -0.00003 0.00002 2.55535 R16 2.59927 0.00032 0.00008 -0.00004 0.00003 2.59930 R17 2.05074 0.00001 0.00007 0.00002 0.00009 2.05083 R18 2.85936 0.00036 0.00051 -0.00009 0.00042 2.85978 R19 2.74225 0.00012 0.00007 0.00007 0.00014 2.74239 R20 2.06390 0.00001 -0.00019 0.00010 -0.00009 2.06381 R21 2.06376 -0.00004 0.00001 -0.00005 -0.00003 2.06373 R22 2.85853 -0.00013 -0.00049 0.00005 -0.00044 2.85809 R23 2.75392 0.00011 -0.00031 0.00023 -0.00008 2.75384 R24 2.06363 0.00003 0.00009 -0.00001 0.00008 2.06371 R25 2.06760 -0.00000 0.00011 -0.00005 0.00006 2.06766 R26 2.66515 -0.00006 -0.00024 0.00003 -0.00021 2.66494 R27 2.64220 0.00002 0.00010 0.00001 0.00011 2.64231 R28 2.61128 0.00005 0.00011 0.00000 0.00011 2.61139 R29 2.56550 0.00012 0.00041 0.00018 0.00059 2.56609 R30 2.54270 -0.00002 -0.00003 -0.00002 -0.00005 2.54264 R31 2.53587 0.00005 -0.00002 -0.00001 -0.00003 2.53583 R32 2.61603 0.00014 -0.00017 0.00004 -0.00013 2.61590 R33 2.90186 0.00004 0.00009 -0.00014 -0.00004 2.90182 R34 2.71224 -0.00004 -0.00019 0.00001 -0.00019 2.71206 R35 2.07336 -0.00006 -0.00010 0.00003 -0.00007 2.07329 R36 2.91114 -0.00011 -0.00007 0.00002 -0.00005 2.91109 R37 2.70451 -0.00031 -0.00045 0.00016 -0.00029 2.70422 R38 2.07295 -0.00003 0.00016 -0.00007 0.00009 2.07304 R39 2.91510 0.00013 0.00043 -0.00004 0.00039 2.91549 R40 2.69098 -0.00015 -0.00026 -0.00009 -0.00035 2.69062 R41 2.07474 0.00004 0.00019 -0.00007 0.00011 2.07485 R42 2.91488 -0.00002 0.00018 -0.00024 -0.00005 2.91482 R43 2.63637 0.00011 0.00018 0.00016 0.00034 2.63671 R44 2.07476 -0.00013 -0.00014 -0.00002 -0.00017 2.07459 R45 2.90083 -0.00006 -0.00060 0.00009 -0.00051 2.90032 R46 2.67200 0.00027 -0.00007 0.00015 0.00007 2.67207 R47 2.07052 0.00000 0.00003 0.00007 0.00010 2.07062 R48 2.95901 -0.00027 -0.00014 -0.00024 -0.00038 2.95864 R49 2.68293 0.00031 0.00034 0.00007 0.00041 2.68335 R50 2.07206 -0.00003 -0.00007 -0.00003 -0.00011 2.07196 R51 2.78162 -0.00003 -0.00037 0.00011 -0.00026 2.78136 R52 2.67672 0.00026 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-0.00001 -0.00019 -0.00391 D80 3.14142 0.00001 -0.00114 0.00135 0.00021 -3.14156 D81 0.02373 -0.00001 -0.00107 0.00165 0.00058 0.02431 D82 3.03432 -0.00006 -0.00161 0.00177 0.00015 3.03447 D83 -3.12081 -0.00001 -0.00026 0.00051 0.00025 -3.12056 D84 -0.11022 -0.00006 -0.00081 0.00063 -0.00018 -0.11040 D85 -2.65174 0.00012 -0.00026 -0.00130 -0.00156 -2.65330 D86 1.54895 0.00014 0.00032 -0.00146 -0.00114 1.54782 D87 -0.59770 0.00010 -0.00037 -0.00131 -0.00168 -0.59939 D88 -0.54067 0.00003 -0.00219 -0.00066 -0.00285 -0.54353 D89 -2.62317 0.00005 -0.00161 -0.00082 -0.00243 -2.62559 D90 1.51336 0.00001 -0.00230 -0.00067 -0.00297 1.51039 D91 1.49644 0.00002 -0.00142 -0.00101 -0.00243 1.49401 D92 -0.58606 0.00003 -0.00084 -0.00116 -0.00200 -0.58806 D93 -2.73272 -0.00001 -0.00153 -0.00102 -0.00255 -2.73526 D94 2.37391 0.00015 0.00365 0.00121 0.00486 2.37877 D95 0.22488 -0.00004 0.00408 0.00072 0.00480 0.22969 D96 -1.81149 0.00008 0.00395 0.00086 0.00481 -1.80667 D97 -2.84248 -0.00008 -0.00219 0.00073 -0.00145 -2.84393 D98 1.23181 -0.00002 -0.00209 0.00150 -0.00058 1.23122 D99 -0.85515 0.00001 -0.00197 0.00114 -0.00084 -0.85598 D100 -0.73917 -0.00001 -0.00073 0.00098 0.00025 -0.73893 D101 -2.94807 0.00005 -0.00063 0.00175 0.00112 -2.94695 D102 1.24816 0.00009 -0.00052 0.00138 0.00087 1.24902 D103 1.30735 0.00003 -0.00053 0.00080 0.00027 1.30762 D104 -0.90155 0.00009 -0.00043 0.00158 0.00114 -0.90041 D105 -2.98851 0.00012 -0.00032 0.00121 0.00089 -2.98762 D106 2.77193 -0.00003 0.00271 -0.00163 0.00108 2.77301 D107 0.64087 -0.00002 0.00216 -0.00184 0.00032 0.64119 D108 -1.38411 0.00000 0.00276 -0.00206 0.00070 -1.38341 D109 0.63197 0.00003 0.00005 0.00037 0.00042 0.63239 D110 -1.35024 0.00002 0.00048 0.00047 0.00094 -1.34930 D111 2.73540 0.00003 0.00057 0.00043 0.00100 2.73640 D112 2.67127 0.00005 0.00095 -0.00005 0.00090 2.67217 D113 0.68905 0.00004 0.00138 0.00005 0.00143 0.69048 D114 -1.50849 0.00005 0.00147 0.00001 0.00148 -1.50701 D115 -1.42516 0.00003 0.00046 0.00035 0.00081 -1.42434 D116 2.87582 0.00001 0.00089 0.00045 0.00134 2.87715 D117 0.67827 0.00002 0.00098 0.00041 0.00139 0.67966 D118 -2.79382 -0.00011 0.00590 -0.00343 0.00248 -2.79134 D119 1.53151 -0.00007 0.00620 -0.00330 0.00290 1.53441 D120 -0.65017 -0.00005 0.00653 -0.00363 0.00290 -0.64727 D121 0.56055 -0.00004 -0.00105 0.00017 -0.00088 0.55967 D122 -1.47528 0.00004 -0.00114 0.00009 -0.00106 -1.47634 D123 2.66560 0.00005 -0.00138 0.00043 -0.00095 2.66466 D124 2.75064 -0.00012 -0.00140 -0.00055 -0.00196 2.74869 D125 0.71482 -0.00004 -0.00150 -0.00063 -0.00213 0.71268 D126 -1.42749 -0.00003 -0.00174 -0.00028 -0.00202 -1.42951 D127 -1.43027 -0.00011 -0.00149 -0.00028 -0.00178 -1.43205 D128 2.81708 -0.00003 -0.00159 -0.00036 -0.00195 2.81513 D129 0.67478 -0.00001 -0.00183 -0.00001 -0.00184 0.67294 D130 0.93724 0.00007 0.00691 0.00272 0.00963 0.94687 D131 -1.11369 0.00014 0.00713 0.00341 0.01054 -1.10316 D132 3.04735 0.00008 0.00710 0.00313 0.01022 3.05758 D133 1.55144 0.00003 0.00192 0.00061 0.00253 1.55397 D134 -0.52383 -0.00004 0.00231 0.00009 0.00241 -0.52142 D135 -2.59554 0.00003 0.00204 0.00053 0.00258 -2.59297 D136 -2.72894 -0.00001 0.00144 0.00070 0.00214 -2.72680 D137 1.47898 -0.00008 0.00183 0.00019 0.00202 1.48099 D138 -0.59274 -0.00001 0.00156 0.00063 0.00219 -0.59055 D139 -0.58144 0.00005 0.00201 0.00060 0.00261 -0.57883 D140 -2.65671 -0.00002 0.00240 0.00008 0.00249 -2.65422 D141 1.55476 0.00005 0.00213 0.00052 0.00266 1.55742 D142 -0.60320 -0.00002 -0.00598 -0.00107 -0.00705 -0.61025 D143 -2.51303 -0.00008 -0.00619 -0.00100 -0.00718 -2.52022 D144 1.62042 -0.00008 -0.00664 -0.00099 -0.00763 1.61278 D145 1.91760 0.00001 0.00121 -0.00158 -0.00037 1.91722 D146 -0.21177 0.00002 0.00229 -0.00129 0.00100 -0.21077 D147 -2.27534 0.00005 0.00196 -0.00146 0.00049 -2.27484 D148 -2.39014 -0.00004 0.00143 -0.00174 -0.00031 -2.39045 D149 1.76368 -0.00003 0.00252 -0.00146 0.00106 1.76474 D150 -0.29989 -0.00000 0.00218 -0.00163 0.00055 -0.29933 D151 -0.20511 -0.00005 0.00128 -0.00163 -0.00035 -0.20545 D152 -2.33447 -0.00004 0.00237 -0.00134 0.00102 -2.33345 D153 1.88515 -0.00001 0.00203 -0.00151 0.00052 1.88566 D154 -2.96811 -0.00001 0.00564 0.00302 0.00865 -2.95946 D155 1.37509 0.00001 0.00559 0.00293 0.00852 1.38361 D156 -0.80975 -0.00002 0.00591 0.00265 0.00857 -0.80118 D157 -2.27102 0.00007 0.00108 -0.00034 0.00074 -2.27028 D158 1.02937 0.00009 0.00169 -0.00049 0.00121 1.03058 D159 -0.21955 0.00007 0.00113 -0.00013 0.00100 -0.21855 D160 3.08084 0.00009 0.00175 -0.00028 0.00147 3.08231 D161 1.85995 -0.00003 0.00105 -0.00047 0.00059 1.86054 D162 -1.12284 -0.00001 0.00167 -0.00061 0.00106 -1.12178 D163 0.19415 0.00005 -0.00405 -0.00051 -0.00455 0.18960 D164 -1.91894 -0.00013 -0.00447 -0.00070 -0.00517 -1.92411 D165 2.28454 0.00004 -0.00414 -0.00054 -0.00468 2.27986 D166 -1.14702 0.00007 -0.00079 -0.00251 -0.00330 -1.15031 D167 1.92337 0.00002 -0.01325 -0.00712 -0.02038 1.90299 D168 0.95539 0.00002 -0.00131 -0.00268 -0.00399 0.95140 D169 -2.25741 -0.00003 -0.01377 -0.00730 -0.02107 -2.27848 D170 3.03183 0.00003 -0.00133 -0.00265 -0.00398 3.02785 D171 -0.18097 -0.00003 -0.01379 -0.00727 -0.02106 -0.20203 D172 -0.26524 0.00000 -0.00276 0.00197 -0.00079 -0.26602 D173 -2.47006 0.00011 -0.00227 0.00254 0.00028 -2.46978 D174 1.77510 0.00004 -0.00243 0.00235 -0.00008 1.77501 D175 0.00524 0.00001 0.00048 -0.00161 -0.00113 0.00412 D176 -3.10775 0.00001 -0.00093 0.00163 0.00070 -3.10705 D177 -3.14011 0.00000 0.00037 -0.00159 -0.00122 -3.14133 D178 0.03009 -0.00000 -0.00104 0.00164 0.00061 0.03069 D179 2.95697 0.00013 -0.00072 0.00162 0.00080 2.95777 D180 0.38662 -0.00022 0.00105 0.00153 0.00268 0.38930 D181 -0.21231 0.00013 0.00064 -0.00152 -0.00097 -0.21328 D182 -2.78265 -0.00021 0.00242 -0.00160 0.00091 -2.78174 D183 3.11174 -0.00004 0.01930 0.01043 0.02973 3.14148 D184 0.84233 -0.00015 0.01823 0.01016 0.02840 0.87073 D185 -1.02014 0.00014 0.01811 0.01007 0.02817 -0.99197 D186 0.22143 0.00032 0.05197 0.02836 0.08033 0.30176 D187 -2.03759 -0.00001 0.05226 0.02891 0.08119 -1.95639 D188 2.38052 0.00021 0.05296 0.02774 0.08067 2.46120 D189 2.36492 0.00023 0.01073 0.00264 0.01337 2.37829 D190 0.13263 0.00013 0.00906 0.00238 0.01145 0.14407 D191 -2.08972 0.00033 0.00948 0.00230 0.01178 -2.07794 D192 3.01741 0.00023 0.00578 0.00256 0.00836 3.02577 D193 0.76672 -0.00001 0.00416 0.00142 0.00558 0.77230 D194 -1.46183 0.00043 0.00285 0.00046 0.00330 -1.45853 D195 2.94650 -0.00007 -0.00893 0.00184 -0.00709 2.93941 D196 -1.19814 0.00014 -0.00875 0.00150 -0.00725 -1.20539 D197 1.05194 -0.00002 -0.00854 0.00165 -0.00689 1.04505 D198 -2.43594 0.00012 0.00501 0.00036 0.00536 -2.43058 D199 -0.24450 0.00022 0.00485 0.00055 0.00542 -0.23908 D200 2.02038 0.00008 0.00331 0.00044 0.00375 2.02413 Item Value Threshold Converged? Maximum Force 0.000802 0.002500 YES RMS Force 0.000128 0.001667 YES Maximum Displacement 0.108818 0.010000 NO RMS Displacement 0.017236 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H29N7O14P2)] Deg. of freedom 213 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.769763 4.112302 -0.240305 2 6 0 -3.193565 1.687958 0.347034 3 6 0 8.214835 1.704745 -1.160479 4 6 0 7.115922 1.168198 -2.049248 5 6 0 5.957171 0.691521 -1.579330 6 6 0 6.646100 1.019839 0.674194 7 6 0 -3.130022 -2.279417 -0.288854 8 6 0 2.223465 -1.978059 -1.676387 9 6 0 -4.182033 3.477021 -0.237263 10 6 0 -4.596403 4.754482 -0.667521 11 6 0 -5.199953 2.605070 0.161038 12 6 0 -4.423802 -1.845305 0.365248 13 6 0 2.575203 -0.940572 -0.633622 14 6 0 -5.473954 -1.328807 -0.628941 15 6 0 2.358575 0.506680 -1.114891 16 6 0 -6.275069 -0.346129 0.250166 17 6 0 3.193799 1.271374 -0.067599 18 6 0 -5.167413 0.248551 1.130510 19 6 0 4.347561 0.266207 0.263623 20 6 0 7.848148 1.515358 0.302600 21 6 0 8.779969 1.854633 1.404190 22 7 0 -3.715757 5.683039 -1.121600 23 7 0 10.005794 2.360673 1.014036 24 7 0 -5.907757 5.055345 -0.652477 25 7 0 -6.515716 2.868088 0.178331 26 7 0 -2.937383 2.889425 -0.113977 27 7 0 -4.549875 1.436721 0.519611 28 7 0 5.666736 0.627764 -0.208467 29 8 0 -6.262362 -2.420451 -1.091523 30 8 0 1.026273 0.892782 -1.265645 31 8 0 -7.146757 -1.075948 1.090951 32 8 0 2.344768 1.457539 1.055251 33 8 0 -0.825905 -2.120073 2.718390 34 8 0 0.842746 -5.327446 -0.303859 35 8 0 8.522250 1.678646 2.594840 36 8 0 -0.658941 -0.713892 0.565597 37 8 0 -0.503716 -3.567050 -1.721373 38 8 0 -4.180239 -0.758065 1.269830 39 8 0 3.968408 -0.988340 -0.310367 40 8 0 -2.234478 -2.808863 0.722927 41 8 0 2.032156 -3.299452 -1.092474 42 8 0 0.272208 -3.162339 0.750490 43 15 0 -0.882958 -2.062433 1.124004 44 15 0 0.566293 -3.804657 -0.728065 45 1 0 -7.817832 4.405097 -0.248270 46 1 0 -2.451627 0.936282 0.579224 47 1 0 9.166318 1.196676 -1.391238 48 1 0 8.398903 2.771413 -1.393806 49 1 0 7.281589 1.154981 -3.122489 50 1 0 5.190876 0.281725 -2.225048 51 1 0 6.426053 0.903108 1.730472 52 1 0 -3.312404 -3.091989 -0.995388 53 1 0 -2.644497 -1.450236 -0.807851 54 1 0 3.039347 -2.094351 -2.392925 55 1 0 1.311424 -1.676353 -2.200164 56 1 0 -4.851874 -2.685113 0.926666 57 1 0 1.970508 -1.101214 0.267466 58 1 0 -4.996362 -0.800988 -1.464904 59 1 0 2.831160 0.629386 -2.098167 60 1 0 -6.809239 0.427789 -0.312264 61 1 0 3.584158 2.225192 -0.441785 62 1 0 -5.554795 0.511984 2.118861 63 1 0 4.418383 0.175713 1.354761 64 1 0 -4.050380 6.627999 -1.239831 65 1 0 -2.730248 5.533041 -0.963563 66 1 0 10.566511 2.742890 1.764063 67 1 0 10.119323 2.791607 0.107674 68 1 0 -6.687570 -2.159777 -1.923333 69 1 0 0.558508 0.722423 -0.426832 70 1 0 -7.435819 -1.845788 0.567647 71 1 0 2.768880 2.073896 1.670800 72 1 0 -0.973908 -3.009292 3.082326 73 1 0 0.448382 -5.927417 -0.958647 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0960189 0.0310861 0.0253907 726 basis functions, 1396 primitive gaussians, 726 cartesian basis functions 173 alpha electrons 173 beta electrons nuclear repulsion energy 6160.0891630353 Hartrees. NAtoms= 73 NActive= 73 NUniq= 73 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 1.94D+04 ExpMxC= 2.91D+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) = -2936.90468987 A.U. after 10 cycles Convg = 0.8259D-08 -V/T = 2.0078 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000623339 RMS 0.000101794 Step number 68 out of a maximum of 421 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 4.09D+00 RLast= 1.63D-01 DXMaxT set to 6.65D-01 Eigenvalues --- 0.00022 0.00163 0.00203 0.00284 0.00370 Eigenvalues --- 0.00433 0.00511 0.00579 0.00649 0.00724 Eigenvalues --- 0.00895 0.00951 0.01037 0.01174 0.01334 Eigenvalues --- 0.01381 0.01536 0.01668 0.01839 0.01976 Eigenvalues --- 0.02088 0.02120 0.02195 0.02239 0.02279 Eigenvalues --- 0.02339 0.02348 0.02404 0.02455 0.02527 Eigenvalues --- 0.02625 0.02660 0.02717 0.02807 0.02851 Eigenvalues --- 0.03122 0.03182 0.03189 0.03298 0.03562 Eigenvalues --- 0.03649 0.03742 0.03984 0.04284 0.04357 Eigenvalues --- 0.04533 0.04638 0.04899 0.05056 0.05067 Eigenvalues --- 0.05124 0.05317 0.05340 0.05456 0.05583 Eigenvalues --- 0.05615 0.05704 0.05755 0.05863 0.05936 Eigenvalues --- 0.05955 0.06051 0.06305 0.06421 0.06598 Eigenvalues --- 0.07083 0.07098 0.07130 0.07431 0.07683 Eigenvalues --- 0.07973 0.08408 0.08532 0.09105 0.09975 Eigenvalues --- 0.10122 0.10352 0.11130 0.12014 0.12071 Eigenvalues --- 0.13122 0.13655 0.14130 0.14350 0.14645 Eigenvalues --- 0.14931 0.15471 0.15488 0.15851 0.15925 Eigenvalues --- 0.15966 0.15973 0.15997 0.15999 0.16003 Eigenvalues --- 0.16008 0.16025 0.16048 0.16064 0.16086 Eigenvalues --- 0.16162 0.16281 0.16697 0.16785 0.17349 Eigenvalues --- 0.17697 0.18044 0.18427 0.19342 0.19536 Eigenvalues --- 0.19987 0.20510 0.20799 0.21572 0.21698 Eigenvalues --- 0.21998 0.22657 0.23223 0.23325 0.23505 Eigenvalues --- 0.23625 0.23853 0.24057 0.24847 0.24908 Eigenvalues --- 0.24975 0.25003 0.25035 0.25162 0.25208 Eigenvalues --- 0.25618 0.25840 0.26562 0.27123 0.27451 Eigenvalues --- 0.27789 0.28112 0.28649 0.29349 0.29632 Eigenvalues --- 0.31423 0.32005 0.33886 0.33947 0.34091 Eigenvalues --- 0.34193 0.34198 0.34237 0.34277 0.34299 Eigenvalues --- 0.34309 0.34356 0.34490 0.34495 0.34630 Eigenvalues --- 0.34705 0.34850 0.35334 0.37134 0.37484 Eigenvalues --- 0.38558 0.38782 0.39549 0.40241 0.40652 Eigenvalues --- 0.41051 0.41465 0.41855 0.42358 0.43259 Eigenvalues --- 0.43486 0.44134 0.44533 0.48376 0.48403 Eigenvalues --- 0.49199 0.49569 0.50118 0.50589 0.50901 Eigenvalues --- 0.51115 0.51233 0.51438 0.51561 0.52218 Eigenvalues --- 0.52884 0.53187 0.53653 0.55221 0.55359 Eigenvalues --- 0.55770 0.55850 0.56854 0.57163 0.57451 Eigenvalues --- 0.60960 0.61144 0.61157 0.63316 0.64783 Eigenvalues --- 0.68678 0.71552 0.76816 0.78425 0.85193 Eigenvalues --- 0.91223 0.94351 0.95377 0.96231 0.98938 Eigenvalues --- 0.99160 1.00176 1.220191000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 2.95268 -2.20460 0.25192 Cosine: 0.936 > 0.500 Length: 1.491 GDIIS step was calculated using 3 of the last 17 vectors. Iteration 1 RMS(Cart)= 0.04286161 RMS(Int)= 0.00149127 Iteration 2 RMS(Cart)= 0.00179260 RMS(Int)= 0.00002739 Iteration 3 RMS(Cart)= 0.00001398 RMS(Int)= 0.00002589 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002589 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.53693 -0.00005 -0.00007 -0.00001 -0.00008 2.53685 R2 2.52677 -0.00000 -0.00000 -0.00011 -0.00011 2.52666 R3 2.05645 0.00001 0.00001 0.00002 0.00003 2.05648 R4 2.47957 -0.00008 -0.00024 -0.00008 -0.00032 2.47925 R5 2.62698 0.00021 0.00070 0.00033 0.00103 2.62801 R6 2.04353 0.00007 -0.00004 0.00009 0.00005 2.04358 R7 2.85680 0.00000 0.00023 -0.00011 0.00009 2.85689 R8 2.87271 -0.00002 0.00011 -0.00001 0.00007 2.87278 R9 2.08445 0.00004 0.00010 -0.00001 0.00009 2.08454 R10 2.09249 -0.00002 -0.00010 0.00007 -0.00004 2.09245 R11 2.52881 -0.00000 0.00002 -0.00003 -0.00001 2.52880 R12 2.05230 0.00002 0.00005 0.00000 0.00005 2.05236 R13 2.65080 0.00013 0.00034 0.00004 0.00042 2.65121 R14 2.04588 0.00005 0.00024 -0.00010 0.00014 2.04602 R15 2.55535 -0.00008 -0.00005 0.00003 -0.00002 2.55534 R16 2.59930 0.00028 0.00021 0.00023 0.00047 2.59977 R17 2.05083 -0.00000 0.00014 -0.00002 0.00012 2.05095 R18 2.85978 0.00024 0.00086 0.00049 0.00136 2.86114 R19 2.74239 0.00017 0.00044 -0.00006 0.00038 2.74277 R20 2.06381 -0.00001 -0.00019 -0.00006 -0.00025 2.06356 R21 2.06373 -0.00003 -0.00009 0.00003 -0.00006 2.06367 R22 2.85809 -0.00003 -0.00079 0.00032 -0.00047 2.85762 R23 2.75384 0.00012 0.00006 -0.00012 -0.00007 2.75377 R24 2.06371 0.00001 0.00012 0.00004 0.00016 2.06387 R25 2.06766 0.00000 0.00010 0.00006 0.00017 2.06783 R26 2.66494 -0.00004 -0.00041 -0.00003 -0.00044 2.66449 R27 2.64231 0.00000 0.00018 -0.00004 0.00014 2.64245 R28 2.61139 0.00004 0.00022 0.00007 0.00029 2.61168 R29 2.56609 0.00010 0.00114 -0.00013 0.00101 2.56710 R30 2.54264 -0.00002 -0.00011 0.00002 -0.00009 2.54255 R31 2.53583 0.00003 -0.00005 -0.00003 -0.00008 2.53575 R32 2.61590 0.00012 -0.00027 0.00008 -0.00019 2.61571 R33 2.90182 -0.00000 -0.00014 0.00020 0.00007 2.90189 R34 2.71206 0.00002 -0.00015 0.00002 -0.00014 2.71192 R35 2.07329 -0.00004 -0.00017 -0.00004 -0.00021 2.07308 R36 2.91109 -0.00008 -0.00000 -0.00015 -0.00015 2.91094 R37 2.70422 -0.00026 -0.00081 -0.00021 -0.00102 2.70320 R38 2.07304 -0.00004 0.00018 0.00007 0.00025 2.07329 R39 2.91549 0.00008 0.00080 -0.00000 0.00080 2.91629 R40 2.69062 -0.00007 -0.00070 -0.00002 -0.00072 2.68990 R41 2.07485 0.00002 0.00022 0.00011 0.00034 2.07519 R42 2.91482 -0.00000 -0.00012 -0.00008 -0.00020 2.91462 R43 2.63671 0.00003 0.00063 -0.00023 0.00041 2.63712 R44 2.07459 -0.00010 -0.00034 -0.00002 -0.00036 2.07423 R45 2.90032 0.00000 -0.00099 -0.00022 -0.00121 2.89910 R46 2.67207 0.00023 0.00027 0.00014 0.00041 2.67248 R47 2.07062 -0.00000 0.00019 0.00009 0.00028 2.07090 R48 2.95864 -0.00017 -0.00081 -0.00007 -0.00088 2.95776 R49 2.68335 0.00024 0.00088 0.00020 0.00109 2.68443 R50 2.07196 -0.00002 -0.00020 0.00002 -0.00019 2.07177 R51 2.78136 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-0.00391 0.00001 -0.00042 0.00001 -0.00041 -0.00432 D80 -3.14156 -0.00001 0.00061 -0.00204 -0.00142 3.14020 D81 0.02431 -0.00003 0.00121 -0.00301 -0.00180 0.02251 D82 3.03447 -0.00006 0.00038 -0.00326 -0.00288 3.03159 D83 -3.12056 -0.00001 0.00035 -0.00131 -0.00096 -3.12152 D84 -0.11040 -0.00005 -0.00048 -0.00155 -0.00204 -0.11243 D85 -2.65330 0.00012 -0.00272 0.00310 0.00038 -2.65292 D86 1.54782 0.00011 -0.00194 0.00286 0.00092 1.54873 D87 -0.59939 0.00008 -0.00286 0.00271 -0.00015 -0.59954 D88 -0.54353 0.00003 -0.00540 0.00193 -0.00347 -0.54699 D89 -2.62559 0.00003 -0.00462 0.00168 -0.00293 -2.62852 D90 1.51039 0.00000 -0.00554 0.00154 -0.00400 1.50639 D91 1.49401 0.00002 -0.00469 0.00206 -0.00263 1.49138 D92 -0.58806 0.00001 -0.00390 0.00181 -0.00209 -0.59015 D93 -2.73526 -0.00002 -0.00482 0.00167 -0.00316 -2.73842 D94 2.37877 0.00007 0.00924 -0.00305 0.00620 2.38496 D95 0.22969 -0.00004 0.00908 -0.00235 0.00673 0.23641 D96 -1.80667 0.00004 0.00914 -0.00254 0.00661 -1.80007 D97 -2.84393 -0.00003 -0.00276 -0.00091 -0.00367 -2.84760 D98 1.23122 -0.00000 -0.00114 -0.00082 -0.00196 1.22926 D99 -0.85598 0.00004 -0.00140 -0.00067 -0.00206 -0.85805 D100 -0.73893 0.00001 0.00060 -0.00033 0.00027 -0.73866 D101 -2.94695 0.00003 0.00221 -0.00024 0.00197 -2.94498 D102 1.24902 0.00008 0.00196 -0.00009 0.00187 1.25089 D103 1.30762 0.00003 0.00079 -0.00015 0.00064 1.30826 D104 -0.90041 0.00006 0.00241 -0.00006 0.00235 -0.89806 D105 -2.98762 0.00010 0.00216 0.00009 0.00225 -2.98537 D106 2.77301 -0.00002 0.00208 -0.00009 0.00199 2.77500 D107 0.64119 -0.00002 0.00066 -0.00080 -0.00014 0.64105 D108 -1.38341 0.00001 0.00136 -0.00035 0.00100 -1.38241 D109 0.63239 0.00001 0.00083 -0.00079 0.00004 0.63243 D110 -1.34930 0.00000 0.00186 -0.00086 0.00100 -1.34829 D111 2.73640 0.00001 0.00204 -0.00078 0.00125 2.73765 D112 2.67217 0.00003 0.00168 0.00004 0.00172 2.67389 D113 0.69048 0.00002 0.00271 -0.00003 0.00268 0.69317 D114 -1.50701 0.00003 0.00289 0.00005 0.00293 -1.50408 D115 -1.42434 0.00001 0.00151 -0.00038 0.00113 -1.42321 D116 2.87715 0.00001 0.00255 -0.00046 0.00209 2.87925 D117 0.67966 0.00001 0.00272 -0.00038 0.00234 0.68201 D118 -2.79134 -0.00009 0.00233 -0.00185 0.00047 -2.79087 D119 1.53441 -0.00008 0.00317 -0.00256 0.00061 1.53502 D120 -0.64727 -0.00005 0.00308 -0.00193 0.00115 -0.64612 D121 0.55967 -0.00002 -0.00193 0.00134 -0.00059 0.55907 D122 -1.47634 0.00005 -0.00218 0.00185 -0.00033 -1.47667 D123 2.66466 0.00005 -0.00177 0.00162 -0.00015 2.66451 D124 2.74869 -0.00008 -0.00399 0.00065 -0.00334 2.74535 D125 0.71268 -0.00001 -0.00424 0.00116 -0.00307 0.70961 D126 -1.42951 -0.00001 -0.00382 0.00093 -0.00289 -1.43240 D127 -1.43205 -0.00008 -0.00371 0.00091 -0.00279 -1.43484 D128 2.81513 -0.00001 -0.00395 0.00142 -0.00253 2.81260 D129 0.67294 -0.00001 -0.00354 0.00119 -0.00235 0.67059 D130 0.94687 0.00004 0.01888 0.00297 0.02186 0.96872 D131 -1.10316 0.00009 0.02062 0.00351 0.02412 -1.07903 D132 3.05758 0.00004 0.01990 0.00312 0.02302 3.08059 D133 1.55397 -0.00000 0.00494 -0.00115 0.00379 1.55776 D134 -0.52142 -0.00003 0.00451 -0.00048 0.00404 -0.51738 D135 -2.59297 0.00001 0.00488 -0.00076 0.00412 -2.58885 D136 -2.72680 -0.00002 0.00415 -0.00085 0.00330 -2.72350 D137 1.48099 -0.00004 0.00373 -0.00018 0.00355 1.48454 D138 -0.59055 -0.00001 0.00409 -0.00047 0.00363 -0.58693 D139 -0.57883 0.00002 0.00502 -0.00088 0.00414 -0.57469 D140 -2.65422 -0.00001 0.00459 -0.00020 0.00439 -2.64983 D141 1.55742 0.00002 0.00496 -0.00049 0.00447 1.56189 D142 -0.61025 0.00000 -0.01289 0.00154 -0.01135 -0.62160 D143 -2.52022 -0.00003 -0.01314 0.00130 -0.01183 -2.53205 D144 1.61278 -0.00004 -0.01403 0.00128 -0.01275 1.60003 D145 1.91722 0.00001 -0.00022 -0.00172 -0.00194 1.91528 D146 -0.21077 -0.00001 0.00215 -0.00189 0.00027 -0.21050 D147 -2.27484 0.00003 0.00149 -0.00207 -0.00059 -2.27543 D148 -2.39045 -0.00003 -0.00027 -0.00228 -0.00256 -2.39301 D149 1.76474 -0.00005 0.00210 -0.00245 -0.00034 1.76439 D150 -0.29933 -0.00001 0.00143 -0.00263 -0.00120 -0.30053 D151 -0.20545 -0.00003 -0.00046 -0.00221 -0.00267 -0.20812 D152 -2.33345 -0.00005 0.00192 -0.00237 -0.00045 -2.33391 D153 1.88566 -0.00002 0.00125 -0.00256 -0.00131 1.88435 D154 -2.95946 -0.00002 0.01459 -0.00102 0.01358 -2.94588 D155 1.38361 -0.00001 0.01429 -0.00067 0.01362 1.39722 D156 -0.80118 -0.00002 0.01437 -0.00067 0.01371 -0.78747 D157 -2.27028 0.00006 0.00236 -0.00184 0.00053 -2.26975 D158 1.03058 0.00007 0.00328 -0.00170 0.00159 1.03216 D159 -0.21855 0.00007 0.00299 -0.00232 0.00067 -0.21788 D160 3.08231 0.00008 0.00391 -0.00218 0.00173 3.08403 D161 1.86054 -0.00001 0.00221 -0.00202 0.00020 1.86074 D162 -1.12178 -0.00000 0.00313 -0.00188 0.00126 -1.12053 D163 0.18960 0.00005 -0.00859 0.00177 -0.00681 0.18278 D164 -1.92411 -0.00008 -0.00996 0.00213 -0.00783 -1.93194 D165 2.27986 0.00004 -0.00894 0.00183 -0.00711 2.27275 D166 -1.15031 0.00005 -0.00285 -0.00381 -0.00668 -1.15699 D167 1.90299 0.00002 -0.03099 -0.01517 -0.04614 1.85685 D168 0.95140 0.00001 -0.00413 -0.00359 -0.00774 0.94366 D169 -2.27848 -0.00002 -0.03227 -0.01495 -0.04720 -2.32568 D170 3.02785 0.00001 -0.00425 -0.00369 -0.00796 3.01989 D171 -0.20203 -0.00002 -0.03239 -0.01505 -0.04742 -0.24945 D172 -0.26602 0.00003 -0.00170 0.00169 -0.00000 -0.26603 D173 -2.46978 0.00005 0.00026 0.00050 0.00076 -2.46902 D174 1.77501 0.00004 -0.00044 0.00138 0.00093 1.77595 D175 0.00412 0.00006 -0.00227 0.00523 0.00296 0.00708 D176 -3.10705 -0.00004 0.00107 -0.00219 -0.00111 -3.10816 D177 -3.14133 0.00006 -0.00255 0.00469 0.00213 -3.13920 D178 0.03069 -0.00005 0.00079 -0.00273 -0.00194 0.02875 D179 2.95777 0.00007 0.00337 -0.00505 -0.00169 2.95608 D180 0.38930 -0.00027 0.00054 -0.00034 0.00020 0.38951 D181 -0.21328 0.00017 0.00012 0.00213 0.00225 -0.21103 D182 -2.78174 -0.00017 -0.00271 0.00684 0.00414 -2.77760 D183 3.14148 -0.00011 0.04603 0.02346 0.06949 -3.07222 D184 0.87073 -0.00010 0.04403 0.02299 0.06703 0.93776 D185 -0.99197 0.00009 0.04337 0.02317 0.06653 -0.92544 D186 0.30176 0.00029 0.12759 0.07166 0.19927 0.50103 D187 -1.95639 0.00004 0.12869 0.07120 0.19985 -1.75654 D188 2.46120 0.00019 0.12783 0.07315 0.20099 2.66219 D189 2.37829 0.00017 0.02706 0.00215 0.02921 2.40750 D190 0.14407 0.00018 0.02403 0.00171 0.02574 0.16981 D191 -2.07794 0.00027 0.02448 0.00115 0.02563 -2.05231 D192 3.02577 0.00007 0.01405 -0.00281 0.01123 3.03699 D193 0.77230 -0.00009 0.00919 -0.00590 0.00330 0.77560 D194 -1.45853 0.00029 0.00585 -0.00604 -0.00020 -1.45873 D195 2.93941 -0.00005 -0.01375 -0.00583 -0.01959 2.91982 D196 -1.20539 0.00011 -0.01377 -0.00649 -0.02026 -1.22565 D197 1.04505 -0.00002 -0.01290 -0.00620 -0.01910 1.02595 D198 -2.43058 0.00018 0.01041 0.00972 0.02014 -2.41044 D199 -0.23908 0.00022 0.01089 0.00954 0.02042 -0.21866 D200 2.02413 0.00006 0.00838 0.00574 0.01411 2.03825 Item Value Threshold Converged? Maximum Force 0.000623 0.002500 YES RMS Force 0.000102 0.001667 YES Maximum Displacement 0.281495 0.010000 NO RMS Displacement 0.042938 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H29N7O14P2)] Deg. of freedom 213 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.741718 4.143800 -0.266419 2 6 0 -3.185939 1.699865 0.363362 3 6 0 8.193813 1.704125 -1.187352 4 6 0 7.107315 1.125326 -2.064883 5 6 0 5.963267 0.623998 -1.584716 6 6 0 6.646203 1.010351 0.661946 7 6 0 -3.122424 -2.270925 -0.285586 8 6 0 2.213477 -2.015531 -1.664252 9 6 0 -4.157475 3.497623 -0.222515 10 6 0 -4.558668 4.780313 -0.648922 11 6 0 -5.185648 2.626191 0.150008 12 6 0 -4.427110 -1.832883 0.345490 13 6 0 2.578787 -0.980193 -0.624381 14 6 0 -5.458078 -1.309790 -0.665247 15 6 0 2.366565 0.468246 -1.103788 16 6 0 -6.269753 -0.325981 0.203590 17 6 0 3.209603 1.227954 -0.059290 18 6 0 -5.175944 0.262284 1.104205 19 6 0 4.359367 0.217346 0.267045 20 6 0 7.833536 1.532378 0.279531 21 6 0 8.757163 1.917969 1.372956 22 7 0 -3.665827 5.708715 -1.080540 23 7 0 9.966755 2.453227 0.970798 24 7 0 -5.868746 5.086789 -0.654812 25 7 0 -6.500314 2.894939 0.145620 26 7 0 -2.917252 2.904009 -0.082827 27 7 0 -4.546480 1.452769 0.511227 28 7 0 5.678614 0.571330 -0.211944 29 8 0 -6.244642 -2.394823 -1.145020 30 8 0 1.034394 0.858794 -1.245988 31 8 0 -7.157225 -1.055285 1.028522 32 8 0 2.364959 1.417009 1.067106 33 8 0 -0.835871 -2.141374 2.748802 34 8 0 0.784868 -5.340539 -0.255564 35 8 0 8.505350 1.758746 2.567177 36 8 0 -0.658819 -0.713080 0.609146 37 8 0 -0.523027 -3.567820 -1.700679 38 8 0 -4.191874 -0.746668 1.253385 39 8 0 3.972389 -1.035288 -0.306431 40 8 0 -2.247499 -2.798643 0.745243 41 8 0 2.010939 -3.333181 -1.075774 42 8 0 0.260696 -3.169797 0.773455 43 15 0 -0.892907 -2.064830 1.154767 44 15 0 0.538803 -3.818504 -0.702319 45 1 0 -7.788328 4.440966 -0.290329 46 1 0 -2.451144 0.942935 0.601260 47 1 0 9.157012 1.214871 -1.410251 48 1 0 8.352207 2.770483 -1.440047 49 1 0 7.271701 1.098862 -3.138105 50 1 0 5.207544 0.181192 -2.221157 51 1 0 6.429931 0.907626 1.720523 52 1 0 -3.289968 -3.084429 -0.994514 53 1 0 -2.628547 -1.441436 -0.796074 54 1 0 3.022515 -2.141029 -2.387101 55 1 0 1.300860 -1.704416 -2.181666 56 1 0 -4.868966 -2.670476 0.899265 57 1 0 1.975987 -1.137339 0.278752 58 1 0 -4.963492 -0.781476 -1.491189 59 1 0 2.833502 0.590952 -2.089546 60 1 0 -6.791892 0.450619 -0.366674 61 1 0 3.603160 2.180239 -0.433742 62 1 0 -5.578807 0.520488 2.087770 63 1 0 4.434630 0.126058 1.357821 64 1 0 -3.994078 6.657334 -1.188201 65 1 0 -2.684944 5.554378 -0.898695 66 1 0 10.516706 2.866087 1.712586 67 1 0 10.064926 2.871645 0.056746 68 1 0 -6.653474 -2.128764 -1.983308 69 1 0 0.577175 0.707855 -0.397632 70 1 0 -7.448753 -1.817137 0.495075 71 1 0 2.788113 2.040225 1.676274 72 1 0 -0.929766 -3.043398 3.099261 73 1 0 0.545365 -5.944551 -0.978213 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0953658 0.0312076 0.0254146 726 basis functions, 1396 primitive gaussians, 726 cartesian basis functions 173 alpha electrons 173 beta electrons nuclear repulsion energy 6160.4716361681 Hartrees. NAtoms= 73 NActive= 73 NUniq= 73 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 1.94D+04 ExpMxC= 2.91D+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) = -2936.90477738 A.U. after 12 cycles Convg = 0.5095D-08 -V/T = 2.0078 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001354065 RMS 0.000113671 Step number 69 out of a maximum of 421 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.00D+00 RLast= 3.94D-01 DXMaxT set to 9.41D-01 Eigenvalues --- 0.00033 0.00157 0.00201 0.00262 0.00371 Eigenvalues --- 0.00392 0.00510 0.00582 0.00645 0.00712 Eigenvalues --- 0.00904 0.00944 0.01031 0.01178 0.01330 Eigenvalues --- 0.01356 0.01504 0.01632 0.01839 0.01977 Eigenvalues --- 0.02087 0.02118 0.02194 0.02239 0.02277 Eigenvalues --- 0.02339 0.02344 0.02405 0.02455 0.02496 Eigenvalues --- 0.02618 0.02649 0.02717 0.02832 0.02853 Eigenvalues --- 0.03107 0.03182 0.03220 0.03297 0.03478 Eigenvalues --- 0.03654 0.03735 0.03984 0.04270 0.04358 Eigenvalues --- 0.04548 0.04646 0.04895 0.05057 0.05066 Eigenvalues --- 0.05125 0.05316 0.05341 0.05457 0.05582 Eigenvalues --- 0.05615 0.05705 0.05754 0.05862 0.05939 Eigenvalues --- 0.05947 0.06059 0.06303 0.06421 0.06631 Eigenvalues --- 0.07089 0.07107 0.07131 0.07448 0.07695 Eigenvalues --- 0.07984 0.08416 0.08536 0.09128 0.09977 Eigenvalues --- 0.10117 0.10378 0.11133 0.12002 0.12061 Eigenvalues --- 0.13132 0.13649 0.14100 0.14221 0.14628 Eigenvalues --- 0.14927 0.15472 0.15491 0.15870 0.15923 Eigenvalues --- 0.15953 0.15971 0.15997 0.15998 0.16002 Eigenvalues --- 0.16009 0.16024 0.16049 0.16067 0.16099 Eigenvalues --- 0.16166 0.16289 0.16732 0.16824 0.17370 Eigenvalues --- 0.17691 0.18052 0.18429 0.19360 0.19578 Eigenvalues --- 0.19980 0.20473 0.20812 0.21584 0.21733 Eigenvalues --- 0.22008 0.22682 0.23186 0.23312 0.23505 Eigenvalues --- 0.23592 0.23855 0.24071 0.24829 0.24905 Eigenvalues --- 0.24975 0.25000 0.25025 0.25152 0.25201 Eigenvalues --- 0.25615 0.25850 0.26529 0.27222 0.27463 Eigenvalues --- 0.27803 0.28116 0.28640 0.29257 0.29540 Eigenvalues --- 0.31352 0.32113 0.33886 0.33968 0.34097 Eigenvalues --- 0.34192 0.34199 0.34239 0.34267 0.34300 Eigenvalues --- 0.34309 0.34356 0.34492 0.34495 0.34631 Eigenvalues --- 0.34714 0.34777 0.35592 0.37131 0.37509 Eigenvalues --- 0.38598 0.38894 0.39554 0.40247 0.40653 Eigenvalues --- 0.41060 0.41454 0.41887 0.42343 0.43262 Eigenvalues --- 0.43481 0.44130 0.44531 0.48376 0.48402 Eigenvalues --- 0.49202 0.49563 0.50093 0.50547 0.50909 Eigenvalues --- 0.51124 0.51228 0.51438 0.51558 0.52220 Eigenvalues --- 0.52879 0.53192 0.53654 0.55187 0.55376 Eigenvalues --- 0.55755 0.55889 0.56855 0.57150 0.57433 Eigenvalues --- 0.60949 0.61142 0.61157 0.63327 0.64781 Eigenvalues --- 0.69183 0.71632 0.76822 0.78425 0.86369 Eigenvalues --- 0.91067 0.94841 0.95888 0.96295 0.98655 Eigenvalues --- 0.99159 1.00263 1.226611000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.436 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.23537 -0.23537 Cosine: 0.913 > 0.500 Length: 1.199 GDIIS step was calculated using 2 of the last 18 vectors. Iteration 1 RMS(Cart)= 0.02311504 RMS(Int)= 0.00019373 Iteration 2 RMS(Cart)= 0.00029555 RMS(Int)= 0.00000825 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000825 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.53685 0.00003 -0.00002 0.00003 0.00001 2.53686 R2 2.52666 0.00003 -0.00003 0.00003 0.00000 2.52666 R3 2.05648 0.00001 0.00001 -0.00001 -0.00000 2.05648 R4 2.47925 0.00005 -0.00008 -0.00000 -0.00008 2.47917 R5 2.62801 -0.00006 0.00024 0.00012 0.00036 2.62836 R6 2.04358 0.00002 0.00001 -0.00003 -0.00001 2.04357 R7 2.85689 -0.00002 0.00002 0.00003 0.00004 2.85693 R8 2.87278 -0.00003 0.00002 -0.00007 -0.00006 2.87272 R9 2.08454 0.00003 0.00002 0.00017 0.00019 2.08473 R10 2.09245 -0.00002 -0.00001 -0.00015 -0.00016 2.09229 R11 2.52880 0.00001 -0.00000 0.00005 0.00004 2.52885 R12 2.05236 0.00001 0.00001 0.00002 0.00003 2.05239 R13 2.65121 0.00002 0.00010 0.00004 0.00014 2.65136 R14 2.04602 -0.00001 0.00003 0.00004 0.00008 2.04609 R15 2.55534 -0.00008 -0.00000 -0.00020 -0.00020 2.55513 R16 2.59977 0.00008 0.00011 0.00024 0.00037 2.60013 R17 2.05095 0.00000 0.00003 0.00003 0.00006 2.05101 R18 2.86114 -0.00011 0.00032 0.00009 0.00041 2.86154 R19 2.74277 0.00025 0.00009 0.00061 0.00070 2.74347 R20 2.06356 -0.00002 -0.00006 -0.00006 -0.00012 2.06344 R21 2.06367 -0.00001 -0.00001 -0.00005 -0.00007 2.06360 R22 2.85762 0.00010 -0.00011 -0.00001 -0.00013 2.85749 R23 2.75377 0.00018 -0.00002 0.00062 0.00061 2.75438 R24 2.06387 -0.00002 0.00004 -0.00004 0.00000 2.06387 R25 2.06783 -0.00003 0.00004 -0.00011 -0.00007 2.06776 R26 2.66449 0.00003 -0.00010 -0.00010 -0.00020 2.66429 R27 2.64245 -0.00002 0.00003 0.00006 0.00009 2.64254 R28 2.61168 -0.00005 0.00007 -0.00003 0.00004 2.61172 R29 2.56710 0.00005 0.00024 0.00049 0.00072 2.56782 R30 2.54255 -0.00001 -0.00002 -0.00009 -0.00011 2.54245 R31 2.53575 0.00003 -0.00002 0.00004 0.00002 2.53577 R32 2.61571 0.00004 -0.00005 -0.00006 -0.00011 2.61560 R33 2.90189 -0.00010 0.00002 -0.00022 -0.00021 2.90168 R34 2.71192 0.00020 -0.00003 0.00051 0.00048 2.71240 R35 2.07308 -0.00000 -0.00005 -0.00008 -0.00013 2.07294 R36 2.91094 0.00003 -0.00003 0.00016 0.00012 2.91106 R37 2.70320 -0.00005 -0.00024 -0.00013 -0.00037 2.70283 R38 2.07329 -0.00005 0.00006 -0.00003 0.00003 2.07332 R39 2.91629 -0.00004 0.00019 0.00007 0.00026 2.91655 R40 2.68990 0.00008 -0.00017 -0.00011 -0.00028 2.68962 R41 2.07519 -0.00005 0.00008 -0.00001 0.00007 2.07526 R42 2.91462 -0.00001 -0.00005 -0.00031 -0.00036 2.91426 R43 2.63712 -0.00002 0.00010 0.00019 0.00028 2.63740 R44 2.07423 -0.00003 -0.00009 -0.00016 -0.00025 2.07399 R45 2.89910 0.00014 -0.00029 0.00004 -0.00025 2.89885 R46 2.67248 0.00005 0.00010 0.00019 0.00029 2.67277 R47 2.07090 -0.00004 0.00007 -0.00003 0.00004 2.07094 R48 2.95776 0.00005 -0.00021 -0.00057 -0.00078 2.95698 R49 2.68443 0.00002 0.00026 0.00041 0.00067 2.68510 R50 2.07177 -0.00001 -0.00004 -0.00006 -0.00011 2.07166 R51 2.78060 0.00016 -0.00018 0.00023 0.00005 2.78065 R52 2.67824 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-0.00011 -0.00020 -0.00452 D80 3.14020 0.00005 -0.00034 0.00234 0.00200 -3.14098 D81 0.02251 0.00005 -0.00042 0.00268 0.00226 0.02477 D82 3.03159 0.00004 -0.00068 0.00167 0.00099 3.03259 D83 -3.12152 0.00000 -0.00023 0.00065 0.00042 -3.12109 D84 -0.11243 -0.00000 -0.00048 -0.00036 -0.00084 -0.11328 D85 -2.65292 -0.00002 0.00009 -0.00037 -0.00028 -2.65320 D86 1.54873 -0.00005 0.00022 -0.00042 -0.00021 1.54853 D87 -0.59954 -0.00002 -0.00004 -0.00005 -0.00008 -0.59962 D88 -0.54699 0.00002 -0.00082 -0.00053 -0.00135 -0.54834 D89 -2.62852 -0.00001 -0.00069 -0.00059 -0.00127 -2.62980 D90 1.50639 0.00002 -0.00094 -0.00021 -0.00115 1.50524 D91 1.49138 -0.00001 -0.00062 -0.00069 -0.00131 1.49007 D92 -0.59015 -0.00004 -0.00049 -0.00074 -0.00124 -0.59139 D93 -2.73842 -0.00001 -0.00074 -0.00037 -0.00111 -2.73953 D94 2.38496 -0.00011 0.00146 0.00111 0.00256 2.38753 D95 0.23641 -0.00004 0.00158 0.00113 0.00271 0.23912 D96 -1.80007 -0.00007 0.00156 0.00101 0.00257 -1.79750 D97 -2.84760 0.00008 -0.00086 0.00114 0.00028 -2.84732 D98 1.22926 0.00007 -0.00046 0.00173 0.00126 1.23052 D99 -0.85805 0.00009 -0.00049 0.00191 0.00143 -0.85662 D100 -0.73866 0.00002 0.00006 0.00187 0.00194 -0.73672 D101 -2.94498 0.00001 0.00046 0.00246 0.00292 -2.94206 D102 1.25089 0.00003 0.00044 0.00265 0.00309 1.25398 D103 1.30826 0.00002 0.00015 0.00210 0.00225 1.31051 D104 -0.89806 0.00001 0.00055 0.00269 0.00324 -0.89482 D105 -2.98537 0.00003 0.00053 0.00288 0.00340 -2.98197 D106 2.77500 -0.00003 0.00047 -0.00423 -0.00376 2.77125 D107 0.64105 -0.00003 -0.00003 -0.00457 -0.00460 0.63645 D108 -1.38241 -0.00002 0.00024 -0.00476 -0.00453 -1.38693 D109 0.63243 -0.00000 0.00001 -0.00008 -0.00007 0.63236 D110 -1.34829 -0.00001 0.00024 0.00005 0.00028 -1.34801 D111 2.73765 0.00002 0.00029 0.00024 0.00054 2.73819 D112 2.67389 -0.00004 0.00040 -0.00033 0.00007 2.67396 D113 0.69317 -0.00005 0.00063 -0.00021 0.00042 0.69359 D114 -1.50408 -0.00002 0.00069 -0.00001 0.00068 -1.50340 D115 -1.42321 -0.00002 0.00027 -0.00010 0.00017 -1.42305 D116 2.87925 -0.00003 0.00049 0.00003 0.00052 2.87977 D117 0.68201 0.00000 0.00055 0.00022 0.00078 0.68278 D118 -2.79087 -0.00003 0.00011 -0.00595 -0.00584 -2.79671 D119 1.53502 -0.00005 0.00014 -0.00579 -0.00564 1.52938 D120 -0.64612 -0.00006 0.00027 -0.00629 -0.00602 -0.65214 D121 0.55907 -0.00001 -0.00014 0.00120 0.00106 0.56013 D122 -1.47667 0.00002 -0.00008 0.00142 0.00135 -1.47532 D123 2.66451 0.00001 -0.00004 0.00181 0.00178 2.66628 D124 2.74535 0.00001 -0.00079 0.00045 -0.00034 2.74502 D125 0.70961 0.00004 -0.00072 0.00067 -0.00005 0.70956 D126 -1.43240 0.00003 -0.00068 0.00106 0.00038 -1.43202 D127 -1.43484 -0.00001 -0.00066 0.00029 -0.00037 -1.43521 D128 2.81260 0.00002 -0.00060 0.00052 -0.00008 2.81252 D129 0.67059 0.00002 -0.00055 0.00090 0.00035 0.67094 D130 0.96872 -0.00004 0.00514 0.00549 0.01063 0.97935 D131 -1.07903 -0.00002 0.00568 0.00614 0.01182 -1.06722 D132 3.08059 -0.00003 0.00542 0.00586 0.01128 3.09187 D133 1.55776 0.00003 0.00089 0.00194 0.00284 1.56059 D134 -0.51738 -0.00001 0.00095 0.00076 0.00171 -0.51568 D135 -2.58885 0.00001 0.00097 0.00145 0.00242 -2.58643 D136 -2.72350 0.00001 0.00078 0.00157 0.00234 -2.72116 D137 1.48454 -0.00003 0.00083 0.00038 0.00122 1.48575 D138 -0.58693 -0.00001 0.00085 0.00107 0.00193 -0.58500 D139 -0.57469 0.00000 0.00098 0.00176 0.00273 -0.57196 D140 -2.64983 -0.00004 0.00103 0.00057 0.00160 -2.64823 D141 1.56189 -0.00002 0.00105 0.00126 0.00231 1.56420 D142 -0.62160 0.00005 -0.00267 0.00011 -0.00256 -0.62417 D143 -2.53205 0.00005 -0.00279 0.00005 -0.00273 -2.53478 D144 1.60003 0.00005 -0.00300 -0.00016 -0.00316 1.59688 D145 1.91528 -0.00002 -0.00046 -0.00484 -0.00530 1.90998 D146 -0.21050 -0.00003 0.00006 -0.00402 -0.00395 -0.21446 D147 -2.27543 -0.00000 -0.00014 -0.00414 -0.00428 -2.27971 D148 -2.39301 -0.00003 -0.00060 -0.00522 -0.00582 -2.39882 D149 1.76439 -0.00004 -0.00008 -0.00439 -0.00447 1.75992 D150 -0.30053 -0.00001 -0.00028 -0.00452 -0.00480 -0.30533 D151 -0.20812 -0.00003 -0.00063 -0.00533 -0.00596 -0.21408 D152 -2.33391 -0.00004 -0.00011 -0.00451 -0.00462 -2.33852 D153 1.88435 -0.00001 -0.00031 -0.00463 -0.00494 1.87941 D154 -2.94588 -0.00003 0.00320 0.00204 0.00524 -2.94064 D155 1.39722 -0.00002 0.00321 0.00215 0.00535 1.40257 D156 -0.78747 -0.00003 0.00323 0.00193 0.00516 -0.78232 D157 -2.26975 0.00000 0.00012 0.00078 0.00091 -2.26884 D158 1.03216 0.00003 0.00037 0.00205 0.00243 1.03459 D159 -0.21788 0.00003 0.00016 0.00161 0.00177 -0.21611 D160 3.08403 0.00005 0.00041 0.00288 0.00329 3.08732 D161 1.86074 -0.00001 0.00005 0.00099 0.00104 1.86178 D162 -1.12053 0.00002 0.00030 0.00226 0.00256 -1.11797 D163 0.18278 0.00003 -0.00160 -0.00120 -0.00281 0.17998 D164 -1.93194 -0.00001 -0.00184 -0.00228 -0.00413 -1.93606 D165 2.27275 0.00003 -0.00167 -0.00161 -0.00328 2.26947 D166 -1.15699 -0.00000 -0.00157 -0.00237 -0.00395 -1.16095 D167 1.85685 0.00003 -0.01086 -0.00583 -0.01669 1.84016 D168 0.94366 -0.00001 -0.00182 -0.00297 -0.00480 0.93886 D169 -2.32568 0.00002 -0.01111 -0.00643 -0.01754 -2.34322 D170 3.01989 -0.00003 -0.00187 -0.00322 -0.00510 3.01479 D171 -0.24945 0.00000 -0.01116 -0.00668 -0.01784 -0.26729 D172 -0.26603 0.00004 -0.00000 0.00536 0.00536 -0.26066 D173 -2.46902 0.00007 0.00018 0.00668 0.00686 -2.46217 D174 1.77595 0.00005 0.00022 0.00632 0.00654 1.78248 D175 0.00708 -0.00004 0.00070 -0.00330 -0.00260 0.00448 D176 -3.10816 0.00007 -0.00026 0.00354 0.00328 -3.10489 D177 -3.13920 -0.00005 0.00050 -0.00366 -0.00316 3.14083 D178 0.02875 0.00006 -0.00046 0.00318 0.00272 0.03147 D179 2.95608 0.00016 -0.00040 0.00721 0.00682 2.96290 D180 0.38951 -0.00020 0.00005 -0.00756 -0.00752 0.38199 D181 -0.21103 0.00005 0.00053 0.00058 0.00111 -0.20992 D182 -2.77760 -0.00031 0.00097 -0.01419 -0.01322 -2.79083 D183 -3.07222 -0.00022 0.01636 0.00376 0.02012 -3.05210 D184 0.93776 0.00001 0.01578 0.00490 0.02068 0.95844 D185 -0.92544 -0.00009 0.01566 0.00379 0.01944 -0.90600 D186 0.50103 0.00020 0.04690 0.02301 0.06992 0.57095 D187 -1.75654 0.00032 0.04704 0.02311 0.07014 -1.68641 D188 2.66219 -0.00009 0.04731 0.02156 0.06887 2.73106 D189 2.40750 0.00004 0.00687 0.01316 0.02004 2.42754 D190 0.16981 0.00018 0.00606 0.01376 0.01981 0.18962 D191 -2.05231 0.00014 0.00603 0.01340 0.01943 -2.03289 D192 3.03699 -0.00025 0.00264 -0.00137 0.00127 3.03826 D193 0.77560 -0.00021 0.00078 -0.00282 -0.00204 0.77356 D194 -1.45873 -0.00007 -0.00005 -0.00221 -0.00226 -1.46099 D195 2.91982 -0.00001 -0.00461 0.00055 -0.00406 2.91576 D196 -1.22565 0.00012 -0.00477 0.00125 -0.00352 -1.22917 D197 1.02595 0.00003 -0.00450 0.00150 -0.00299 1.02296 D198 -2.41044 -0.00001 0.00474 0.00087 0.00560 -2.40484 D199 -0.21866 0.00018 0.00481 0.00245 0.00726 -0.21141 D200 2.03825 0.00034 0.00332 0.00287 0.00619 2.04443 Item Value Threshold Converged? Maximum Force 0.001354 0.002500 YES RMS Force 0.000114 0.001667 YES Maximum Displacement 0.110422 0.010000 NO RMS Displacement 0.023074 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H29N7O14P2)] Deg. of freedom 213 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.728588 4.158351 -0.280774 2 6 0 -3.184201 1.705452 0.377521 3 6 0 8.181643 1.699775 -1.208109 4 6 0 7.096249 1.104356 -2.075869 5 6 0 5.959582 0.595277 -1.586354 6 6 0 6.647624 1.009899 0.653902 7 6 0 -3.117757 -2.268823 -0.282902 8 6 0 2.214920 -2.032706 -1.653530 9 6 0 -4.146252 3.507451 -0.210707 10 6 0 -4.540359 4.792760 -0.635474 11 6 0 -5.179876 2.635928 0.146385 12 6 0 -4.430047 -1.828958 0.331432 13 6 0 2.582023 -0.998763 -0.613000 14 6 0 -5.446345 -1.301248 -0.691522 15 6 0 2.370012 0.450241 -1.091000 16 6 0 -6.267235 -0.317839 0.169315 17 6 0 3.214916 1.208276 -0.047073 18 6 0 -5.184643 0.265973 1.086014 19 6 0 4.365097 0.197624 0.275657 20 6 0 7.827671 1.540847 0.261719 21 6 0 8.750565 1.948839 1.348011 22 7 0 -3.640784 5.721917 -1.052443 23 7 0 9.953934 2.489298 0.936245 24 7 0 -5.849672 5.101704 -0.654615 25 7 0 -6.493916 2.907205 0.128218 26 7 0 -2.908520 2.911633 -0.058666 27 7 0 -4.546916 1.459139 0.507358 28 7 0 5.681886 0.550451 -0.211802 29 8 0 -6.228932 -2.383056 -1.184457 30 8 0 1.037372 0.841046 -1.229530 31 8 0 -7.166566 -1.048070 0.980735 32 8 0 2.371809 1.395011 1.081306 33 8 0 -0.841490 -2.151106 2.766672 34 8 0 0.761618 -5.344750 -0.238541 35 8 0 8.505023 1.797232 2.544549 36 8 0 -0.659826 -0.713591 0.632180 37 8 0 -0.530673 -3.560717 -1.688576 38 8 0 -4.203347 -0.744492 1.243978 39 8 0 3.975132 -1.055762 -0.294103 40 8 0 -2.256685 -2.792782 0.761936 41 8 0 2.003742 -3.348567 -1.063293 42 8 0 0.252395 -3.173977 0.786706 43 15 0 -0.898632 -2.066522 1.172742 44 15 0 0.527350 -3.822069 -0.689176 45 1 0 -7.774379 4.457347 -0.315294 46 1 0 -2.453112 0.946237 0.619491 47 1 0 9.147466 1.214814 -1.429531 48 1 0 8.331748 2.764466 -1.472263 49 1 0 7.255939 1.071068 -3.149626 50 1 0 5.205486 0.139359 -2.215494 51 1 0 6.435982 0.916461 1.714305 52 1 0 -3.274740 -3.083874 -0.992376 53 1 0 -2.618750 -1.439531 -0.788621 54 1 0 3.024725 -2.163322 -2.374610 55 1 0 1.304970 -1.717138 -2.172863 56 1 0 -4.881245 -2.666054 0.878242 57 1 0 1.978347 -1.156340 0.289493 58 1 0 -4.939493 -0.772178 -1.509560 59 1 0 2.834225 0.574273 -2.077732 60 1 0 -6.780507 0.460958 -0.406020 61 1 0 3.607302 2.161470 -0.420274 62 1 0 -5.599866 0.520094 2.065499 63 1 0 4.446085 0.107468 1.366106 64 1 0 -3.966206 6.672316 -1.153786 65 1 0 -2.663104 5.565905 -0.854850 66 1 0 10.506197 2.911570 1.670786 67 1 0 10.050732 2.891403 0.014951 68 1 0 -6.630122 -2.111699 -2.024749 69 1 0 0.585402 0.698416 -0.376853 70 1 0 -7.454471 -1.806738 0.440815 71 1 0 2.793388 2.020901 1.688793 72 1 0 -0.920904 -3.056679 3.111600 73 1 0 0.579467 -5.949179 -0.977474 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0951157 0.0312603 0.0254229 726 basis functions, 1396 primitive gaussians, 726 cartesian basis functions 173 alpha electrons 173 beta electrons nuclear repulsion energy 6160.6932997189 Hartrees. NAtoms= 73 NActive= 73 NUniq= 73 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 1.94D+04 ExpMxC= 2.91D+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) = -2936.90480732 A.U. after 10 cycles Convg = 0.8926D-08 -V/T = 2.0078 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001538192 RMS 0.000120842 Step number 70 out of a maximum of 421 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.20D+00 RLast= 1.47D-01 DXMaxT set to 9.41D-01 Eigenvalues --- 0.00025 0.00162 0.00200 0.00264 0.00370 Eigenvalues --- 0.00425 0.00508 0.00582 0.00636 0.00689 Eigenvalues --- 0.00906 0.00926 0.01021 0.01162 0.01255 Eigenvalues --- 0.01357 0.01501 0.01628 0.01839 0.01977 Eigenvalues --- 0.02039 0.02117 0.02193 0.02239 0.02276 Eigenvalues --- 0.02336 0.02344 0.02404 0.02434 0.02462 Eigenvalues --- 0.02611 0.02645 0.02718 0.02850 0.02956 Eigenvalues --- 0.03076 0.03179 0.03277 0.03352 0.03560 Eigenvalues --- 0.03694 0.03733 0.04034 0.04267 0.04356 Eigenvalues --- 0.04562 0.04652 0.04900 0.05056 0.05069 Eigenvalues --- 0.05124 0.05325 0.05336 0.05473 0.05597 Eigenvalues --- 0.05624 0.05700 0.05763 0.05865 0.05936 Eigenvalues --- 0.05954 0.06061 0.06309 0.06457 0.06671 Eigenvalues --- 0.07091 0.07106 0.07132 0.07542 0.07680 Eigenvalues --- 0.07989 0.08417 0.08535 0.09148 0.09978 Eigenvalues --- 0.10113 0.10383 0.11135 0.11995 0.12057 Eigenvalues --- 0.13181 0.13664 0.13941 0.14274 0.14756 Eigenvalues --- 0.14928 0.15422 0.15486 0.15891 0.15904 Eigenvalues --- 0.15958 0.15972 0.15996 0.15999 0.16002 Eigenvalues --- 0.16011 0.16020 0.16052 0.16070 0.16096 Eigenvalues --- 0.16158 0.16316 0.16723 0.17015 0.17351 Eigenvalues --- 0.17791 0.18059 0.18432 0.19413 0.19602 Eigenvalues --- 0.19982 0.20497 0.20867 0.21469 0.21601 Eigenvalues --- 0.22003 0.22682 0.23273 0.23370 0.23482 Eigenvalues --- 0.23709 0.23915 0.24038 0.24853 0.24902 Eigenvalues --- 0.24974 0.25007 0.25059 0.25145 0.25250 Eigenvalues --- 0.25612 0.25885 0.26509 0.27176 0.27509 Eigenvalues --- 0.27700 0.28188 0.28633 0.28969 0.29540 Eigenvalues --- 0.31199 0.32132 0.33887 0.33992 0.34122 Eigenvalues --- 0.34193 0.34203 0.34238 0.34278 0.34304 Eigenvalues --- 0.34310 0.34357 0.34493 0.34500 0.34613 Eigenvalues --- 0.34659 0.34811 0.36229 0.37135 0.37505 Eigenvalues --- 0.38648 0.38837 0.39598 0.40248 0.40655 Eigenvalues --- 0.41039 0.41491 0.41916 0.42402 0.43262 Eigenvalues --- 0.43608 0.44130 0.44534 0.48376 0.48402 Eigenvalues --- 0.49202 0.49559 0.50141 0.50688 0.50911 Eigenvalues --- 0.51130 0.51227 0.51438 0.51564 0.52219 Eigenvalues --- 0.52895 0.53201 0.53684 0.55264 0.55456 Eigenvalues --- 0.55792 0.55976 0.56856 0.57161 0.57417 Eigenvalues --- 0.60939 0.61140 0.61156 0.63323 0.64792 Eigenvalues --- 0.69613 0.71334 0.76821 0.78425 0.84019 Eigenvalues --- 0.91061 0.94934 0.95779 0.96216 0.98685 Eigenvalues --- 0.99164 1.00250 1.241341000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.24104 -0.14609 -0.09495 Cosine: 0.932 > 0.500 Length: 1.118 GDIIS step was calculated using 3 of the last 19 vectors. Iteration 1 RMS(Cart)= 0.02632550 RMS(Int)= 0.00022290 Iteration 2 RMS(Cart)= 0.00030640 RMS(Int)= 0.00000593 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000592 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.53686 0.00006 -0.00001 0.00002 0.00002 2.53688 R2 2.52666 -0.00000 -0.00001 -0.00002 -0.00003 2.52663 R3 2.05648 0.00001 0.00000 0.00002 0.00002 2.05650 R4 2.47917 0.00008 -0.00005 0.00002 -0.00003 2.47914 R5 2.62836 -0.00017 0.00018 -0.00004 0.00015 2.62851 R6 2.04357 0.00003 0.00000 0.00004 0.00005 2.04361 R7 2.85693 -0.00004 0.00002 -0.00006 -0.00005 2.85688 R8 2.87272 -0.00004 -0.00001 -0.00008 -0.00009 2.87263 R9 2.08473 0.00002 0.00005 0.00009 0.00015 2.08487 R10 2.09229 -0.00001 -0.00004 -0.00006 -0.00010 2.09219 R11 2.52885 -0.00001 0.00001 -0.00000 0.00001 2.52885 R12 2.05239 0.00001 0.00001 0.00003 0.00005 2.05243 R13 2.65136 -0.00005 0.00007 0.00002 0.00010 2.65146 R14 2.04609 -0.00006 0.00003 -0.00007 -0.00004 2.04606 R15 2.55513 -0.00001 -0.00005 -0.00007 -0.00012 2.55502 R16 2.60013 -0.00000 0.00013 0.00016 0.00030 2.60044 R17 2.05101 -0.00001 0.00003 0.00003 0.00006 2.05106 R18 2.86154 -0.00019 0.00023 0.00006 0.00028 2.86183 R19 2.74347 0.00019 0.00020 0.00032 0.00052 2.74399 R20 2.06344 -0.00004 -0.00005 -0.00001 -0.00006 2.06338 R21 2.06360 0.00001 -0.00002 -0.00000 -0.00003 2.06357 R22 2.85749 0.00022 -0.00007 0.00041 0.00034 2.85783 R23 2.75438 0.00015 0.00014 0.00028 0.00042 2.75480 R24 2.06387 -0.00003 0.00002 -0.00002 -0.00001 2.06387 R25 2.06776 -0.00001 -0.00000 -0.00006 -0.00006 2.06770 R26 2.66429 0.00004 -0.00009 0.00002 -0.00008 2.66421 R27 2.64254 -0.00004 0.00004 -0.00005 -0.00001 2.64253 R28 2.61172 -0.00002 0.00004 0.00000 0.00004 2.61176 R29 2.56782 -0.00001 0.00027 -0.00002 0.00025 2.56807 R30 2.54245 -0.00000 -0.00003 -0.00001 -0.00004 2.54241 R31 2.53577 -0.00001 -0.00000 0.00002 0.00002 2.53579 R32 2.61560 -0.00000 -0.00004 0.00007 0.00002 2.61562 R33 2.90168 -0.00008 -0.00004 0.00008 0.00004 2.90172 R34 2.71240 0.00010 0.00010 0.00019 0.00030 2.71270 R35 2.07294 0.00002 -0.00005 -0.00004 -0.00009 2.07286 R36 2.91106 0.00005 0.00002 -0.00001 0.00000 2.91107 R37 2.70283 0.00005 -0.00019 0.00014 -0.00004 2.70279 R38 2.07332 -0.00005 0.00003 -0.00001 0.00002 2.07334 R39 2.91655 -0.00005 0.00014 0.00000 0.00014 2.91669 R40 2.68962 0.00016 -0.00014 0.00007 -0.00006 2.68955 R41 2.07526 -0.00006 0.00005 -0.00002 0.00003 2.07529 R42 2.91426 0.00003 -0.00011 -0.00028 -0.00038 2.91388 R43 2.63740 -0.00009 0.00011 -0.00006 0.00005 2.63745 R44 2.07399 0.00002 -0.00009 -0.00001 -0.00010 2.07389 R45 2.89885 0.00012 -0.00018 0.00007 -0.00010 2.89875 R46 2.67277 -0.00007 0.00011 -0.00000 0.00010 2.67287 R47 2.07094 -0.00003 0.00004 -0.00002 0.00001 2.07095 R48 2.95698 0.00014 -0.00027 -0.00031 -0.00059 2.95639 R49 2.68510 -0.00009 0.00026 0.00012 0.00038 2.68548 R50 2.07166 -0.00000 -0.00004 -0.00000 -0.00005 2.07162 R51 2.78065 0.00006 -0.00006 0.00014 0.00008 2.78073 R52 2.67844 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-0.00004 0.00035 -0.00085 -0.00051 -3.14149 D81 0.02477 -0.00005 0.00037 -0.00119 -0.00082 0.02395 D82 3.03259 -0.00002 -0.00003 -0.00156 -0.00160 3.03099 D83 -3.12109 -0.00002 0.00001 -0.00042 -0.00041 -3.12150 D84 -0.11328 0.00002 -0.00040 -0.00079 -0.00118 -0.11446 D85 -2.65320 -0.00002 -0.00003 0.00215 0.00212 -2.65108 D86 1.54853 -0.00006 0.00004 0.00199 0.00203 1.55055 D87 -0.59962 -0.00002 -0.00003 0.00235 0.00232 -0.59730 D88 -0.54834 0.00001 -0.00065 0.00200 0.00135 -0.54699 D89 -2.62980 -0.00004 -0.00059 0.00184 0.00125 -2.62854 D90 1.50524 0.00000 -0.00066 0.00220 0.00155 1.50679 D91 1.49007 -0.00001 -0.00057 0.00186 0.00129 1.49136 D92 -0.59139 -0.00005 -0.00050 0.00170 0.00120 -0.59019 D93 -2.73953 -0.00001 -0.00057 0.00206 0.00149 -2.73804 D94 2.38753 -0.00018 0.00121 -0.00294 -0.00174 2.38579 D95 0.23912 -0.00002 0.00129 -0.00226 -0.00097 0.23815 D96 -1.79750 -0.00008 0.00125 -0.00258 -0.00133 -1.79883 D97 -2.84732 0.00012 -0.00028 0.00125 0.00096 -2.84636 D98 1.23052 0.00007 0.00012 0.00140 0.00152 1.23205 D99 -0.85662 0.00009 0.00015 0.00143 0.00158 -0.85504 D100 -0.73672 0.00004 0.00049 0.00123 0.00173 -0.73499 D101 -2.94206 -0.00002 0.00089 0.00139 0.00229 -2.93977 D102 1.25398 0.00000 0.00092 0.00142 0.00235 1.25633 D103 1.31051 0.00001 0.00060 0.00131 0.00191 1.31243 D104 -0.89482 -0.00004 0.00100 0.00147 0.00247 -0.89236 D105 -2.98197 -0.00002 0.00103 0.00150 0.00253 -2.97944 D106 2.77125 -0.00003 -0.00072 -0.00455 -0.00526 2.76598 D107 0.63645 -0.00003 -0.00112 -0.00472 -0.00585 0.63060 D108 -1.38693 -0.00001 -0.00100 -0.00478 -0.00578 -1.39271 D109 0.63236 -0.00004 -0.00001 -0.00113 -0.00114 0.63121 D110 -1.34801 -0.00003 0.00016 -0.00134 -0.00117 -1.34919 D111 2.73819 -0.00003 0.00025 -0.00127 -0.00102 2.73717 D112 2.67396 -0.00005 0.00018 -0.00098 -0.00080 2.67316 D113 0.69359 -0.00003 0.00036 -0.00119 -0.00083 0.69276 D114 -1.50340 -0.00003 0.00044 -0.00112 -0.00067 -1.50407 D115 -1.42305 -0.00003 0.00015 -0.00120 -0.00105 -1.42410 D116 2.87977 -0.00002 0.00032 -0.00140 -0.00108 2.87869 D117 0.68278 -0.00001 0.00041 -0.00133 -0.00092 0.68186 D118 -2.79671 0.00003 -0.00136 -0.00082 -0.00218 -2.79890 D119 1.52938 -0.00003 -0.00130 -0.00138 -0.00268 1.52669 D120 -0.65214 -0.00003 -0.00134 -0.00123 -0.00257 -0.65471 D121 0.56013 0.00003 0.00020 0.00252 0.00272 0.56285 D122 -1.47532 0.00003 0.00029 0.00295 0.00325 -1.47208 D123 2.66628 0.00000 0.00041 0.00285 0.00326 2.66954 D124 2.74502 0.00006 -0.00040 0.00195 0.00155 2.74656 D125 0.70956 0.00006 -0.00030 0.00238 0.00207 0.71163 D126 -1.43202 0.00004 -0.00018 0.00227 0.00209 -1.42993 D127 -1.43521 0.00004 -0.00035 0.00212 0.00176 -1.43344 D128 2.81252 0.00004 -0.00026 0.00255 0.00229 2.81481 D129 0.67094 0.00002 -0.00014 0.00244 0.00231 0.67325 D130 0.97935 -0.00008 0.00464 -0.00000 0.00463 0.98398 D131 -1.06722 -0.00011 0.00514 0.00039 0.00553 -1.06168 D132 3.09187 -0.00009 0.00490 0.00018 0.00508 3.09695 D133 1.56059 -0.00005 0.00104 -0.00004 0.00100 1.56160 D134 -0.51568 0.00003 0.00079 -0.00012 0.00068 -0.51500 D135 -2.58643 -0.00003 0.00097 -0.00030 0.00067 -2.58576 D136 -2.72116 -0.00001 0.00088 0.00015 0.00103 -2.72013 D137 1.48575 0.00006 0.00063 0.00008 0.00071 1.48646 D138 -0.58500 0.00000 0.00081 -0.00010 0.00070 -0.58430 D139 -0.57196 -0.00006 0.00105 -0.00003 0.00102 -0.57094 D140 -2.64823 0.00001 0.00080 -0.00010 0.00070 -2.64753 D141 1.56420 -0.00004 0.00098 -0.00029 0.00069 1.56489 D142 -0.62417 0.00004 -0.00170 0.00313 0.00144 -0.62273 D143 -2.53478 0.00011 -0.00178 0.00304 0.00126 -2.53353 D144 1.59688 0.00009 -0.00197 0.00319 0.00122 1.59809 D145 1.90998 -0.00000 -0.00146 -0.00527 -0.00674 1.90325 D146 -0.21446 -0.00006 -0.00093 -0.00535 -0.00628 -0.22074 D147 -2.27971 -0.00003 -0.00109 -0.00546 -0.00655 -2.28626 D148 -2.39882 -0.00000 -0.00165 -0.00587 -0.00751 -2.40634 D149 1.75992 -0.00006 -0.00111 -0.00594 -0.00705 1.75287 D150 -0.30533 -0.00003 -0.00127 -0.00605 -0.00732 -0.31265 D151 -0.21408 0.00001 -0.00169 -0.00564 -0.00733 -0.22141 D152 -2.33852 -0.00005 -0.00116 -0.00572 -0.00687 -2.34540 D153 1.87941 -0.00002 -0.00132 -0.00583 -0.00714 1.87227 D154 -2.94064 -0.00003 0.00255 -0.00162 0.00093 -2.93971 D155 1.40257 -0.00004 0.00258 -0.00119 0.00139 1.40397 D156 -0.78232 -0.00002 0.00254 -0.00144 0.00110 -0.78122 D157 -2.26884 0.00001 0.00027 0.00007 0.00034 -2.26851 D158 1.03459 -0.00001 0.00074 0.00051 0.00125 1.03584 D159 -0.21611 0.00002 0.00049 0.00025 0.00074 -0.21537 D160 3.08732 0.00001 0.00096 0.00069 0.00165 3.08897 D161 1.86178 0.00004 0.00027 0.00024 0.00051 1.86229 D162 -1.11797 0.00002 0.00074 0.00068 0.00142 -1.11655 D163 0.17998 0.00000 -0.00132 0.00151 0.00019 0.18017 D164 -1.93606 0.00008 -0.00174 0.00148 -0.00026 -1.93632 D165 2.26947 0.00004 -0.00147 0.00163 0.00017 2.26963 D166 -1.16095 -0.00003 -0.00159 -0.00513 -0.00672 -1.16767 D167 1.84016 0.00002 -0.00840 -0.00851 -0.01690 1.82326 D168 0.93886 -0.00002 -0.00189 -0.00511 -0.00701 0.93184 D169 -2.34322 0.00002 -0.00871 -0.00849 -0.01720 -2.36041 D170 3.01479 -0.00004 -0.00199 -0.00530 -0.00729 3.00750 D171 -0.26729 0.00001 -0.00880 -0.00867 -0.01747 -0.28476 D172 -0.26066 0.00005 0.00129 0.00627 0.00757 -0.25309 D173 -2.46217 -0.00004 0.00173 0.00614 0.00787 -2.45430 D174 1.78248 0.00003 0.00166 0.00657 0.00823 1.79072 D175 0.00448 0.00013 -0.00035 0.00303 0.00268 0.00716 D176 -3.10489 -0.00013 0.00068 -0.00182 -0.00114 -3.10603 D177 3.14083 0.00012 -0.00056 0.00255 0.00199 -3.14036 D178 0.03147 -0.00013 0.00047 -0.00230 -0.00183 0.02964 D179 2.96290 -0.00005 0.00148 -0.00049 0.00100 2.96389 D180 0.38199 -0.00030 -0.00179 -0.00774 -0.00953 0.37245 D181 -0.20992 0.00020 0.00048 0.00421 0.00469 -0.20522 D182 -2.79083 -0.00005 -0.00279 -0.00304 -0.00584 -2.79667 D183 -3.05210 -0.00022 0.01145 0.00771 0.01916 -3.03294 D184 0.95844 0.00004 0.01135 0.00845 0.01980 0.97824 D185 -0.90600 -0.00017 0.01100 0.00782 0.01882 -0.88717 D186 0.57095 0.00015 0.03577 0.03562 0.07140 0.64235 D187 -1.68641 0.00031 0.03588 0.03502 0.07089 -1.61552 D188 2.73106 -0.00010 0.03569 0.03475 0.07043 2.80149 D189 2.42754 0.00000 0.00760 0.00401 0.01161 2.43915 D190 0.18962 0.00018 0.00722 0.00441 0.01163 0.20125 D191 -2.03289 -0.00002 0.00712 0.00375 0.01087 -2.02202 D192 3.03826 -0.00033 0.00137 -0.00707 -0.00570 3.03256 D193 0.77356 -0.00029 -0.00018 -0.00960 -0.00977 0.76379 D194 -1.46099 -0.00030 -0.00056 -0.00858 -0.00914 -1.47013 D195 2.91576 -0.00003 -0.00284 0.00108 -0.00176 2.91400 D196 -1.22917 -0.00002 -0.00277 0.00119 -0.00159 -1.23076 D197 1.02296 0.00003 -0.00254 0.00142 -0.00111 1.02185 D198 -2.40484 0.00006 0.00326 0.00204 0.00530 -2.39954 D199 -0.21141 0.00010 0.00369 0.00318 0.00686 -0.20454 D200 2.04443 0.00023 0.00283 0.00194 0.00477 2.04921 Item Value Threshold Converged? Maximum Force 0.001538 0.002500 YES RMS Force 0.000121 0.001667 YES Maximum Displacement 0.150543 0.010000 NO RMS Displacement 0.026362 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H29N7O14P2)] Deg. of freedom 213 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.700819 4.182963 -0.298830 2 6 0 -3.176966 1.709040 0.390715 3 6 0 8.169911 1.687311 -1.229995 4 6 0 7.085518 1.073256 -2.085892 5 6 0 5.955510 0.559924 -1.585510 6 6 0 6.647742 1.010628 0.646506 7 6 0 -3.119406 -2.260867 -0.284181 8 6 0 2.218285 -2.055962 -1.636083 9 6 0 -4.122881 3.518907 -0.199592 10 6 0 -4.505248 4.808393 -0.622292 11 6 0 -5.165110 2.650529 0.139679 12 6 0 -4.437669 -1.819435 0.316458 13 6 0 2.584594 -1.021033 -0.595991 14 6 0 -5.439700 -1.284398 -0.716745 15 6 0 2.372558 0.427549 -1.075259 16 6 0 -6.266380 -0.299304 0.136729 17 6 0 3.217798 1.186134 -0.032304 18 6 0 -5.192684 0.276385 1.068805 19 6 0 4.369912 0.177304 0.287714 20 6 0 7.821291 1.547294 0.242981 21 6 0 8.743434 1.980352 1.320553 22 7 0 -3.595750 5.735266 -1.022926 23 7 0 9.938756 2.528561 0.897462 24 7 0 -5.812657 5.123938 -0.656499 25 7 0 -6.477461 2.928514 0.106301 26 7 0 -2.890041 2.916102 -0.035628 27 7 0 -4.542437 1.468896 0.502763 28 7 0 5.683981 0.528566 -0.209302 29 8 0 -6.221469 -2.361169 -1.221760 30 8 0 1.039531 0.817499 -1.212726 31 8 0 -7.179588 -1.027389 0.934563 32 8 0 2.375738 1.369693 1.097630 33 8 0 -0.859383 -2.169671 2.782520 34 8 0 0.728161 -5.354743 -0.226448 35 8 0 8.501885 1.845560 2.519946 36 8 0 -0.662033 -0.720017 0.656750 37 8 0 -0.536692 -3.550627 -1.680337 38 8 0 -4.217989 -0.738882 1.235585 39 8 0 3.977166 -1.078326 -0.274906 40 8 0 -2.272038 -2.789481 0.769858 41 8 0 1.995344 -3.368542 -1.042331 42 8 0 0.236069 -3.186395 0.801004 43 15 0 -0.910546 -2.074586 1.188769 44 15 0 0.512277 -3.829291 -0.676282 45 1 0 -7.744635 4.487274 -0.345047 46 1 0 -2.452450 0.945055 0.637504 47 1 0 9.137903 1.204700 -1.447429 48 1 0 8.313090 2.748909 -1.509758 49 1 0 7.240799 1.028955 -3.159923 50 1 0 5.202932 0.089834 -2.205945 51 1 0 6.440264 0.930746 1.708868 52 1 0 -3.269372 -3.073282 -0.998130 53 1 0 -2.613295 -1.430758 -0.781401 54 1 0 3.031600 -2.193432 -2.351915 55 1 0 1.312875 -1.737294 -2.161353 56 1 0 -4.898071 -2.656753 0.855102 57 1 0 1.979494 -1.177889 0.305684 58 1 0 -4.920721 -0.755749 -1.527440 59 1 0 2.835647 0.551313 -2.062495 60 1 0 -6.768461 0.483684 -0.442792 61 1 0 3.607732 2.140542 -0.404896 62 1 0 -5.618992 0.529046 2.043896 63 1 0 4.457795 0.091208 1.377965 64 1 0 -3.915091 6.687983 -1.122217 65 1 0 -2.621618 5.573352 -0.812740 66 1 0 10.490293 2.966449 1.623214 67 1 0 10.032003 2.912299 -0.031852 68 1 0 -6.613204 -2.084802 -2.064908 69 1 0 0.589685 0.679409 -0.358096 70 1 0 -7.463560 -1.783726 0.389301 71 1 0 2.796287 1.996434 1.704946 72 1 0 -0.928348 -3.078702 3.120591 73 1 0 0.606953 -5.955460 -0.980808 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0947707 0.0313394 0.0254392 726 basis functions, 1396 primitive gaussians, 726 cartesian basis functions 173 alpha electrons 173 beta electrons nuclear repulsion energy 6161.1566853593 Hartrees. NAtoms= 73 NActive= 73 NUniq= 73 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 1.94D+04 ExpMxC= 2.91D+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) = -2936.90483662 A.U. after 11 cycles Convg = 0.6481D-08 -V/T = 2.0078 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001440682 RMS 0.000123634 Step number 71 out of a maximum of 421 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.22D+00 RLast= 1.43D-01 DXMaxT set to 9.41D-01 Eigenvalues --- 0.00029 0.00166 0.00181 0.00272 0.00363 Eigenvalues --- 0.00388 0.00505 0.00573 0.00594 0.00667 Eigenvalues --- 0.00862 0.00920 0.00998 0.01106 0.01211 Eigenvalues --- 0.01360 0.01496 0.01627 0.01839 0.01955 Eigenvalues --- 0.01981 0.02118 0.02193 0.02239 0.02275 Eigenvalues --- 0.02321 0.02347 0.02387 0.02406 0.02459 Eigenvalues --- 0.02608 0.02652 0.02718 0.02850 0.02896 Eigenvalues --- 0.03042 0.03166 0.03261 0.03329 0.03616 Eigenvalues --- 0.03713 0.03739 0.04026 0.04248 0.04350 Eigenvalues --- 0.04539 0.04620 0.04897 0.05055 0.05069 Eigenvalues --- 0.05125 0.05325 0.05336 0.05478 0.05599 Eigenvalues --- 0.05624 0.05681 0.05756 0.05865 0.05939 Eigenvalues --- 0.05956 0.06062 0.06309 0.06450 0.06640 Eigenvalues --- 0.07091 0.07108 0.07132 0.07511 0.07661 Eigenvalues --- 0.07995 0.08415 0.08535 0.09108 0.09979 Eigenvalues --- 0.10107 0.10376 0.11135 0.11994 0.12053 Eigenvalues --- 0.13157 0.13673 0.13732 0.14330 0.14764 Eigenvalues --- 0.14924 0.15368 0.15494 0.15861 0.15903 Eigenvalues --- 0.15960 0.15973 0.15994 0.15999 0.16001 Eigenvalues --- 0.16011 0.16018 0.16048 0.16079 0.16093 Eigenvalues --- 0.16153 0.16316 0.16714 0.17001 0.17337 Eigenvalues --- 0.17814 0.18066 0.18437 0.19382 0.19618 Eigenvalues --- 0.19985 0.20496 0.20810 0.21287 0.21608 Eigenvalues --- 0.22002 0.22667 0.23226 0.23402 0.23466 Eigenvalues --- 0.23765 0.23916 0.24016 0.24852 0.24901 Eigenvalues --- 0.24975 0.25007 0.25077 0.25142 0.25257 Eigenvalues --- 0.25608 0.25881 0.26486 0.27020 0.27462 Eigenvalues --- 0.27667 0.28209 0.28653 0.28884 0.29550 Eigenvalues --- 0.31059 0.32156 0.33887 0.33993 0.34129 Eigenvalues --- 0.34193 0.34204 0.34236 0.34283 0.34310 Eigenvalues --- 0.34312 0.34357 0.34489 0.34501 0.34562 Eigenvalues --- 0.34644 0.34835 0.36404 0.37148 0.37518 Eigenvalues --- 0.38613 0.38738 0.39625 0.40251 0.40657 Eigenvalues --- 0.41013 0.41511 0.41898 0.42426 0.43259 Eigenvalues --- 0.43688 0.44133 0.44541 0.48383 0.48403 Eigenvalues --- 0.49208 0.49567 0.50177 0.50803 0.50936 Eigenvalues --- 0.51136 0.51230 0.51438 0.51569 0.52207 Eigenvalues --- 0.52921 0.53200 0.53702 0.55300 0.55542 Eigenvalues --- 0.55805 0.56230 0.56869 0.57190 0.57444 Eigenvalues --- 0.60936 0.61138 0.61156 0.63311 0.64839 Eigenvalues --- 0.69072 0.70638 0.76817 0.78422 0.80038 Eigenvalues --- 0.91223 0.94361 0.95258 0.96204 0.98961 Eigenvalues --- 0.99168 1.00180 1.250971000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.452 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 2.29900 -0.92944 -0.36956 Cosine: 0.824 > 0.500 Length: 1.327 GDIIS step was calculated using 3 of the last 20 vectors. Iteration 1 RMS(Cart)= 0.05864945 RMS(Int)= 0.00086622 Iteration 2 RMS(Cart)= 0.00130255 RMS(Int)= 0.00002095 Iteration 3 RMS(Cart)= 0.00000392 RMS(Int)= 0.00002081 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002081 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.53688 0.00008 0.00003 0.00008 0.00010 2.53698 R2 2.52663 -0.00000 -0.00004 -0.00000 -0.00005 2.52658 R3 2.05650 -0.00000 0.00003 -0.00002 0.00001 2.05651 R4 2.47914 0.00010 -0.00007 0.00014 0.00007 2.47921 R5 2.62851 -0.00021 0.00032 -0.00027 0.00005 2.62856 R6 2.04361 0.00001 0.00006 0.00003 0.00008 2.04370 R7 2.85688 -0.00004 -0.00005 -0.00004 -0.00010 2.85679 R8 2.87263 -0.00004 -0.00014 -0.00008 -0.00023 2.87240 R9 2.08487 0.00001 0.00026 0.00007 0.00033 2.08521 R10 2.09219 -0.00000 -0.00019 -0.00005 -0.00024 2.09195 R11 2.52885 0.00000 0.00003 0.00008 0.00010 2.52896 R12 2.05243 -0.00001 0.00007 -0.00003 0.00004 2.05248 R13 2.65146 -0.00010 0.00018 -0.00029 -0.00010 2.65135 R14 2.04606 -0.00007 -0.00002 -0.00017 -0.00019 2.04587 R15 2.55502 0.00001 -0.00022 -0.00005 -0.00027 2.55474 R16 2.60044 -0.00010 0.00053 -0.00009 0.00044 2.60088 R17 2.05106 -0.00001 0.00009 -0.00002 0.00007 2.05114 R18 2.86183 -0.00026 0.00052 -0.00027 0.00025 2.86207 R19 2.74399 0.00011 0.00093 0.00011 0.00104 2.74503 R20 2.06338 -0.00004 -0.00012 0.00005 -0.00007 2.06331 R21 2.06357 0.00001 -0.00006 0.00001 -0.00005 2.06352 R22 2.85783 0.00025 0.00040 0.00073 0.00113 2.85896 R23 2.75480 0.00015 0.00077 0.00042 0.00118 2.75598 R24 2.06387 -0.00004 -0.00001 -0.00007 -0.00008 2.06378 R25 2.06770 -0.00001 -0.00011 -0.00013 -0.00024 2.06746 R26 2.66421 0.00004 -0.00017 0.00009 -0.00008 2.66413 R27 2.64253 -0.00003 0.00002 -0.00004 -0.00003 2.64250 R28 2.61176 -0.00004 0.00006 -0.00014 -0.00008 2.61168 R29 2.56807 -0.00006 0.00059 -0.00024 0.00035 2.56842 R30 2.54241 0.00000 -0.00009 0.00000 -0.00009 2.54231 R31 2.53579 -0.00003 0.00004 0.00003 0.00007 2.53586 R32 2.61562 -0.00005 -0.00001 0.00007 0.00006 2.61568 R33 2.90172 -0.00008 -0.00002 0.00011 0.00009 2.90181 R34 2.71270 0.00009 0.00056 0.00018 0.00075 2.71344 R35 2.07286 0.00004 -0.00016 0.00001 -0.00015 2.07270 R36 2.91107 0.00008 0.00005 0.00003 0.00009 2.91116 R37 2.70279 0.00012 -0.00019 0.00078 0.00060 2.70339 R38 2.07334 -0.00003 0.00003 -0.00013 -0.00009 2.07325 R39 2.91669 -0.00007 0.00028 -0.00039 -0.00012 2.91658 R40 2.68955 0.00019 -0.00019 0.00031 0.00012 2.68967 R41 2.07529 -0.00006 0.00007 -0.00012 -0.00006 2.07523 R42 2.91388 0.00004 -0.00063 -0.00042 -0.00104 2.91284 R43 2.63745 -0.00010 0.00017 -0.00020 -0.00003 2.63742 R44 2.07389 0.00005 -0.00022 0.00005 -0.00016 2.07372 R45 2.89875 0.00012 -0.00023 0.00047 0.00024 2.89899 R46 2.67287 -0.00012 0.00024 0.00003 0.00027 2.67314 R47 2.07095 -0.00002 0.00003 -0.00010 -0.00007 2.07089 R48 2.95639 0.00017 -0.00105 -0.00044 -0.00151 2.95488 R49 2.68548 -0.00017 0.00074 -0.00018 0.00056 2.68604 R50 2.07162 0.00000 -0.00010 0.00002 -0.00008 2.07153 R51 2.78073 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-0.00001 0.00065 0.00063 3.10518 D79 -0.00453 -0.00000 -0.00009 0.00002 -0.00007 -0.00460 D80 -3.14149 -0.00001 0.00008 0.00102 0.00110 -3.14039 D81 0.02395 -0.00001 -0.00023 0.00100 0.00077 0.02472 D82 3.03099 0.00002 -0.00171 0.00064 -0.00107 3.02992 D83 -3.12150 -0.00001 -0.00037 0.00018 -0.00020 -3.12170 D84 -0.11446 0.00003 -0.00185 -0.00019 -0.00204 -0.11650 D85 -2.65108 -0.00005 0.00265 0.00149 0.00414 -2.64694 D86 1.55055 -0.00010 0.00255 0.00103 0.00359 1.55414 D87 -0.59730 -0.00005 0.00298 0.00163 0.00461 -0.59269 D88 -0.54699 0.00000 0.00125 0.00257 0.00382 -0.54317 D89 -2.62854 -0.00005 0.00116 0.00211 0.00327 -2.62527 D90 1.50679 -0.00000 0.00158 0.00271 0.00429 1.51108 D91 1.49136 -0.00000 0.00120 0.00229 0.00348 1.49485 D92 -0.59019 -0.00005 0.00110 0.00183 0.00293 -0.58725 D93 -2.73804 -0.00001 0.00153 0.00243 0.00396 -2.73408 D94 2.38579 -0.00020 -0.00131 -0.00481 -0.00612 2.37967 D95 0.23815 -0.00001 -0.00026 -0.00413 -0.00438 0.23377 D96 -1.79883 -0.00010 -0.00078 -0.00460 -0.00538 -1.80421 D97 -2.84636 0.00014 0.00136 0.00345 0.00481 -2.84155 D98 1.23205 0.00007 0.00244 0.00317 0.00561 1.23766 D99 -0.85504 0.00008 0.00258 0.00345 0.00603 -0.84901 D100 -0.73499 0.00005 0.00296 0.00254 0.00551 -0.72948 D101 -2.93977 -0.00003 0.00405 0.00225 0.00631 -2.93347 D102 1.25633 -0.00001 0.00419 0.00253 0.00673 1.26305 D103 1.31243 0.00001 0.00332 0.00238 0.00570 1.31812 D104 -0.89236 -0.00006 0.00441 0.00210 0.00650 -0.88586 D105 -2.97944 -0.00005 0.00454 0.00238 0.00691 -2.97253 D106 2.76598 -0.00002 -0.00823 -0.00898 -0.01722 2.74877 D107 0.63060 -0.00003 -0.00929 -0.00877 -0.01809 0.61251 D108 -1.39271 -0.00002 -0.00918 -0.00924 -0.01842 -1.41113 D109 0.63121 -0.00004 -0.00151 -0.00052 -0.00203 0.62918 D110 -1.34919 -0.00003 -0.00142 -0.00090 -0.00233 -1.35151 D111 2.73717 -0.00003 -0.00113 -0.00082 -0.00195 2.73521 D112 2.67316 -0.00005 -0.00101 -0.00075 -0.00176 2.67140 D113 0.69276 -0.00004 -0.00092 -0.00113 -0.00206 0.69071 D114 -1.50407 -0.00003 -0.00063 -0.00106 -0.00168 -1.50575 D115 -1.42410 -0.00003 -0.00130 -0.00062 -0.00192 -1.42602 D116 2.87869 -0.00002 -0.00121 -0.00101 -0.00222 2.87647 D117 0.68186 -0.00001 -0.00091 -0.00093 -0.00185 0.68001 D118 -2.79890 0.00004 -0.00499 -0.00270 -0.00770 -2.80659 D119 1.52669 -0.00001 -0.00557 -0.00317 -0.00874 1.51795 D120 -0.65471 -0.00002 -0.00556 -0.00331 -0.00887 -0.66358 D121 0.56285 0.00002 0.00393 0.00437 0.00828 0.57113 D122 -1.47208 0.00001 0.00471 0.00500 0.00971 -1.46237 D123 2.66954 -0.00002 0.00489 0.00465 0.00953 2.67908 D124 2.74656 0.00009 0.00189 0.00430 0.00618 2.75274 D125 0.71163 0.00007 0.00267 0.00494 0.00761 0.71924 D126 -1.42993 0.00004 0.00285 0.00458 0.00743 -1.42250 D127 -1.43344 0.00006 0.00216 0.00430 0.00646 -1.42698 D128 2.81481 0.00004 0.00294 0.00494 0.00789 2.82270 D129 0.67325 0.00002 0.00312 0.00458 0.00771 0.68096 D130 0.98398 -0.00008 0.00995 -0.00451 0.00542 0.98941 D131 -1.06168 -0.00014 0.01155 -0.00467 0.00690 -1.05479 D132 3.09695 -0.00010 0.01077 -0.00470 0.00607 3.10303 D133 1.56160 -0.00004 0.00235 -0.00154 0.00081 1.56241 D134 -0.51500 0.00003 0.00151 -0.00191 -0.00039 -0.51539 D135 -2.58576 -0.00003 0.00177 -0.00185 -0.00009 -2.58585 D136 -2.72013 -0.00001 0.00221 -0.00146 0.00074 -2.71939 D137 1.48646 0.00006 0.00137 -0.00183 -0.00046 1.48600 D138 -0.58430 -0.00000 0.00163 -0.00178 -0.00015 -0.58445 D139 -0.57094 -0.00006 0.00234 -0.00176 0.00058 -0.57036 D140 -2.64753 0.00001 0.00150 -0.00213 -0.00063 -2.64816 D141 1.56489 -0.00005 0.00175 -0.00207 -0.00032 1.56458 D142 -0.62273 0.00005 0.00092 0.00636 0.00728 -0.61545 D143 -2.53353 0.00011 0.00062 0.00649 0.00712 -2.52641 D144 1.59809 0.00009 0.00041 0.00675 0.00716 1.60525 D145 1.90325 -0.00002 -0.01071 -0.00924 -0.01995 1.88330 D146 -0.22074 -0.00005 -0.00962 -0.00950 -0.01912 -0.23985 D147 -2.28626 -0.00004 -0.01009 -0.00995 -0.02002 -2.30628 D148 -2.40634 -0.00000 -0.01191 -0.00991 -0.02183 -2.42816 D149 1.75287 -0.00003 -0.01082 -0.01017 -0.02100 1.73187 D150 -0.31265 -0.00003 -0.01128 -0.01062 -0.02190 -0.33455 D151 -0.22141 0.00001 -0.01173 -0.00962 -0.02134 -0.24275 D152 -2.34540 -0.00003 -0.01063 -0.00988 -0.02051 -2.36591 D153 1.87227 -0.00002 -0.01110 -0.01032 -0.02141 1.85086 D154 -2.93971 -0.00003 0.00314 -0.00369 -0.00058 -2.94029 D155 1.40397 -0.00004 0.00379 -0.00297 0.00085 1.40482 D156 -0.78122 -0.00002 0.00334 -0.00326 0.00008 -0.78114 D157 -2.26851 -0.00001 0.00077 -0.00001 0.00077 -2.26774 D158 1.03584 -0.00001 0.00252 0.00052 0.00304 1.03887 D159 -0.21537 -0.00000 0.00161 0.00014 0.00175 -0.21362 D160 3.08897 -0.00000 0.00336 0.00067 0.00402 3.09299 D161 1.86229 0.00003 0.00105 0.00026 0.00131 1.86361 D162 -1.11655 0.00003 0.00279 0.00079 0.00358 -1.11296 D163 0.18017 -0.00001 -0.00079 0.00379 0.00300 0.18317 D164 -1.93632 0.00008 -0.00186 0.00372 0.00186 -1.93447 D165 2.26963 0.00002 -0.00100 0.00369 0.00269 2.27232 D166 -1.16767 -0.00004 -0.01019 -0.01017 -0.02034 -1.18801 D167 1.82326 0.00002 -0.02813 -0.00492 -0.03301 1.79025 D168 0.93184 -0.00003 -0.01089 -0.01010 -0.02102 0.91083 D169 -2.36041 0.00003 -0.02882 -0.00485 -0.03369 -2.39410 D170 3.00750 -0.00005 -0.01136 -0.01021 -0.02157 2.98593 D171 -0.28476 0.00001 -0.02929 -0.00496 -0.03424 -0.31900 D172 -0.25309 0.00004 0.01181 0.01135 0.02318 -0.22991 D173 -2.45430 -0.00005 0.01275 0.01154 0.02430 -2.43000 D174 1.79072 0.00002 0.01311 0.01217 0.02527 1.81599 D175 0.00716 0.00003 0.00252 -0.00158 0.00094 0.00810 D176 -3.10603 -0.00005 -0.00027 0.00182 0.00155 -3.10448 D177 -3.14036 0.00003 0.00142 -0.00197 -0.00055 -3.14092 D178 0.02964 -0.00005 -0.00137 0.00142 0.00005 0.02969 D179 2.96389 0.00002 0.00382 0.00368 0.00754 2.97144 D180 0.37245 -0.00020 -0.01516 -0.00571 -0.02091 0.35154 D181 -0.20522 0.00010 0.00651 0.00039 0.00694 -0.19828 D182 -2.79667 -0.00012 -0.01247 -0.00900 -0.02151 -2.81818 D183 -3.03294 -0.00024 0.03233 -0.00143 0.03089 -3.00204 D184 0.97824 0.00004 0.03336 0.00000 0.03336 1.01160 D185 -0.88717 -0.00022 0.03163 -0.00044 0.03119 -0.85598 D186 0.64235 0.00010 0.11859 0.01419 0.13280 0.77514 D187 -1.61552 0.00034 0.11801 0.01379 0.13178 -1.48373 D188 2.80149 -0.00013 0.11694 0.01285 0.12979 2.93128 D189 2.43915 -0.00003 0.02249 -0.00237 0.02013 2.45928 D190 0.20125 0.00017 0.02243 -0.00111 0.02131 0.22256 D191 -2.02202 -0.00007 0.02130 -0.00192 0.01938 -2.00264 D192 3.03256 -0.00036 -0.00694 -0.01108 -0.01802 3.01454 D193 0.76379 -0.00025 -0.01345 -0.01242 -0.02586 0.73793 D194 -1.47013 -0.00040 -0.01271 -0.01118 -0.02389 -1.49402 D195 2.91400 -0.00002 -0.00379 0.00874 0.00495 2.91895 D196 -1.23076 -0.00005 -0.00336 0.00891 0.00555 -1.22521 D197 1.02185 0.00003 -0.00255 0.00874 0.00619 1.02804 D198 -2.39954 0.00002 0.00896 -0.00317 0.00577 -2.39377 D199 -0.20454 0.00003 0.01160 -0.00227 0.00934 -0.19520 D200 2.04921 0.00023 0.00849 -0.00254 0.00596 2.05516 Item Value Threshold Converged? Maximum Force 0.001441 0.002500 YES RMS Force 0.000124 0.001667 YES Maximum Displacement 0.312920 0.010000 NO RMS Displacement 0.058689 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H29N7O14P2)] Deg. of freedom 213 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.624131 4.243616 -0.335016 2 6 0 -3.153811 1.713244 0.418164 3 6 0 8.142035 1.647350 -1.278729 4 6 0 7.057384 0.993561 -2.104240 5 6 0 5.939961 0.479490 -1.576933 6 6 0 6.643846 1.015521 0.632304 7 6 0 -3.130825 -2.245572 -0.290165 8 6 0 2.227290 -2.102001 -1.592770 9 6 0 -4.059151 3.541898 -0.177734 10 6 0 -4.412596 4.840591 -0.597264 11 6 0 -5.121568 2.685382 0.127288 12 6 0 -4.458677 -1.796423 0.283349 13 6 0 2.585833 -1.065358 -0.550813 14 6 0 -5.428470 -1.241476 -0.769986 15 6 0 2.374973 0.382539 -1.032819 16 6 0 -6.263143 -0.250658 0.068845 17 6 0 3.218244 1.142027 0.010258 18 6 0 -5.206123 0.303409 1.032754 19 6 0 4.375490 0.138346 0.323980 20 6 0 7.804919 1.557068 0.200672 21 6 0 8.726838 2.045230 1.255412 22 7 0 -3.480082 5.758318 -0.965341 23 7 0 9.908787 2.596975 0.804720 24 7 0 -5.714097 5.175144 -0.661258 25 7 0 -6.428636 2.982507 0.063713 26 7 0 -2.839392 2.920194 0.011219 27 7 0 -4.524901 1.491334 0.493539 28 7 0 5.682062 0.486242 -0.197821 29 8 0 -6.211291 -2.304912 -1.301133 30 8 0 1.041615 0.770789 -1.171727 31 8 0 -7.207210 -0.971434 0.837101 32 8 0 2.376940 1.315162 1.142771 33 8 0 -0.908273 -2.215064 2.811619 34 8 0 0.656626 -5.376734 -0.216363 35 8 0 8.495048 1.949891 2.460623 36 8 0 -0.673501 -0.740612 0.705494 37 8 0 -0.546919 -3.523113 -1.669282 38 8 0 -4.250821 -0.726390 1.218021 39 8 0 3.976200 -1.123199 -0.219035 40 8 0 -2.312610 -2.787548 0.780749 41 8 0 1.976979 -3.408187 -0.994306 42 8 0 0.191719 -3.219773 0.828327 43 15 0 -0.943751 -2.098418 1.218599 44 15 0 0.478975 -3.843483 -0.654248 45 1 0 -7.662079 4.563207 -0.404510 46 1 0 -2.445863 0.937041 0.674895 47 1 0 9.112833 1.165424 -1.485822 48 1 0 8.273844 2.699319 -1.597272 49 1 0 7.202334 0.919320 -3.178086 50 1 0 5.188490 -0.020033 -2.175136 51 1 0 6.445594 0.971101 1.698535 52 1 0 -3.270726 -3.051625 -1.013254 53 1 0 -2.607317 -1.416065 -0.770015 54 1 0 3.052778 -2.253501 -2.291567 55 1 0 1.335035 -1.777622 -2.136469 56 1 0 -4.940498 -2.633361 0.803361 57 1 0 1.974368 -1.221939 0.346547 58 1 0 -4.882646 -0.715158 -1.564364 59 1 0 2.838300 0.505854 -2.019903 60 1 0 -6.739043 0.543362 -0.517648 61 1 0 3.601787 2.100348 -0.358777 62 1 0 -5.654425 0.555382 1.998095 63 1 0 4.481521 0.063533 1.413472 64 1 0 -3.783432 6.716535 -1.062161 65 1 0 -2.514315 5.580601 -0.730583 66 1 0 10.463456 3.065425 1.508247 67 1 0 9.999943 2.932603 -0.142844 68 1 0 -6.584603 -2.015252 -2.148239 69 1 0 0.592790 0.638261 -0.315517 70 1 0 -7.482524 -1.723645 0.281699 71 1 0 2.794547 1.941669 1.752359 72 1 0 -0.964342 -3.129905 3.136085 73 1 0 0.653706 -5.965057 -0.990013 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0940552 0.0315503 0.0255007 726 basis functions, 1396 primitive gaussians, 726 cartesian basis functions 173 alpha electrons 173 beta electrons nuclear repulsion energy 6163.4163840750 Hartrees. NAtoms= 73 NActive= 73 NUniq= 73 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 1.94D+04 ExpMxC= 2.91D+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) = -2936.90487365 A.U. after 11 cycles Convg = 0.9228D-08 -V/T = 2.0078 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000805134 RMS 0.000117155 Step number 72 out of a maximum of 421 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 8.39D-01 RLast= 2.78D-01 DXMaxT set to 9.41D-01 Eigenvalues --- 0.00039 0.00168 0.00175 0.00269 0.00360 Eigenvalues --- 0.00392 0.00505 0.00559 0.00588 0.00664 Eigenvalues --- 0.00845 0.00930 0.00993 0.01094 0.01205 Eigenvalues --- 0.01362 0.01491 0.01632 0.01840 0.01932 Eigenvalues --- 0.01980 0.02118 0.02194 0.02239 0.02276 Eigenvalues --- 0.02316 0.02353 0.02379 0.02407 0.02459 Eigenvalues --- 0.02607 0.02651 0.02718 0.02851 0.02885 Eigenvalues --- 0.03042 0.03164 0.03258 0.03319 0.03624 Eigenvalues --- 0.03711 0.03798 0.04027 0.04235 0.04354 Eigenvalues --- 0.04538 0.04616 0.04892 0.05054 0.05069 Eigenvalues --- 0.05125 0.05326 0.05340 0.05490 0.05610 Eigenvalues --- 0.05625 0.05673 0.05753 0.05866 0.05940 Eigenvalues --- 0.05968 0.06064 0.06314 0.06447 0.06622 Eigenvalues --- 0.07091 0.07126 0.07135 0.07508 0.07657 Eigenvalues --- 0.07992 0.08415 0.08533 0.09101 0.09978 Eigenvalues --- 0.10099 0.10373 0.11134 0.11987 0.12049 Eigenvalues --- 0.13140 0.13662 0.13727 0.14375 0.14760 Eigenvalues --- 0.14917 0.15380 0.15502 0.15861 0.15896 Eigenvalues --- 0.15961 0.15973 0.15995 0.15999 0.16001 Eigenvalues --- 0.16014 0.16019 0.16050 0.16088 0.16093 Eigenvalues --- 0.16154 0.16323 0.16708 0.16974 0.17337 Eigenvalues --- 0.17826 0.18067 0.18435 0.19384 0.19629 Eigenvalues --- 0.19998 0.20481 0.20797 0.21280 0.21619 Eigenvalues --- 0.22005 0.22662 0.23212 0.23394 0.23466 Eigenvalues --- 0.23745 0.23917 0.24034 0.24834 0.24899 Eigenvalues --- 0.24974 0.25006 0.25085 0.25136 0.25256 Eigenvalues --- 0.25606 0.25859 0.26467 0.27018 0.27448 Eigenvalues --- 0.27705 0.28197 0.28672 0.29047 0.29557 Eigenvalues --- 0.31023 0.32143 0.33887 0.33992 0.34132 Eigenvalues --- 0.34193 0.34203 0.34236 0.34286 0.34310 Eigenvalues --- 0.34316 0.34357 0.34485 0.34500 0.34558 Eigenvalues --- 0.34642 0.34844 0.36496 0.37163 0.37524 Eigenvalues --- 0.38560 0.38751 0.39635 0.40251 0.40662 Eigenvalues --- 0.41014 0.41519 0.41875 0.42452 0.43258 Eigenvalues --- 0.43754 0.44136 0.44545 0.48383 0.48403 Eigenvalues --- 0.49207 0.49567 0.50189 0.50846 0.50962 Eigenvalues --- 0.51138 0.51233 0.51438 0.51577 0.52203 Eigenvalues --- 0.52929 0.53196 0.53701 0.55308 0.55554 Eigenvalues --- 0.55810 0.56326 0.56870 0.57198 0.57500 Eigenvalues --- 0.60954 0.61139 0.61156 0.63302 0.64874 Eigenvalues --- 0.68386 0.70671 0.76817 0.78419 0.79352 Eigenvalues --- 0.91324 0.94109 0.95227 0.96204 0.99036 Eigenvalues --- 0.99208 1.00179 1.252661000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.09002 0.46840 -1.23061 0.04737 0.72641 DIIS coeff's: -0.13267 -0.21891 0.51314 -0.06917 -0.47112 DIIS coeff's: 0.27715 Cosine: 0.510 > 0.500 Length: 4.962 GDIIS step was calculated using 11 of the last 21 vectors. Iteration 1 RMS(Cart)= 0.02356594 RMS(Int)= 0.00050623 Iteration 2 RMS(Cart)= 0.00058737 RMS(Int)= 0.00003355 Iteration 3 RMS(Cart)= 0.00000212 RMS(Int)= 0.00003354 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003354 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.53698 0.00008 0.00006 0.00003 0.00009 2.53707 R2 2.52658 -0.00001 0.00004 -0.00000 0.00004 2.52662 R3 2.05651 -0.00001 -0.00001 -0.00001 -0.00002 2.05649 R4 2.47921 0.00010 0.00023 -0.00001 0.00021 2.47943 R5 2.62856 -0.00025 -0.00076 0.00003 -0.00073 2.62783 R6 2.04370 -0.00001 0.00001 0.00003 0.00004 2.04374 R7 2.85679 -0.00002 -0.00011 0.00006 -0.00001 2.85678 R8 2.87240 -0.00003 -0.00009 -0.00001 -0.00006 2.87234 R9 2.08521 -0.00001 -0.00003 0.00006 0.00002 2.08523 R10 2.09195 -0.00000 0.00002 -0.00006 -0.00004 2.09191 R11 2.52896 0.00002 -0.00002 0.00007 0.00005 2.52900 R12 2.05248 -0.00002 -0.00002 -0.00002 -0.00004 2.05243 R13 2.65135 -0.00017 -0.00028 -0.00013 -0.00046 2.65089 R14 2.04587 -0.00009 -0.00015 -0.00002 -0.00017 2.04570 R15 2.55474 0.00006 0.00003 -0.00001 0.00001 2.55476 R16 2.60088 -0.00022 -0.00026 -0.00010 -0.00040 2.60048 R17 2.05114 -0.00002 -0.00008 -0.00002 -0.00010 2.05104 R18 2.86207 -0.00026 -0.00084 0.00001 -0.00084 2.86124 R19 2.74503 -0.00008 -0.00024 -0.00007 -0.00030 2.74473 R20 2.06331 -0.00003 0.00020 -0.00001 0.00018 2.06349 R21 2.06352 0.00001 0.00005 -0.00007 -0.00001 2.06351 R22 2.85896 0.00024 0.00065 0.00018 0.00082 2.85978 R23 2.75598 0.00006 0.00008 -0.00004 0.00004 2.75602 R24 2.06378 -0.00003 -0.00012 -0.00000 -0.00012 2.06366 R25 2.06746 0.00001 -0.00011 0.00003 -0.00008 2.06737 R26 2.66413 0.00004 0.00033 -0.00004 0.00029 2.66443 R27 2.64250 -0.00004 -0.00015 -0.00001 -0.00016 2.64234 R28 2.61168 -0.00001 -0.00017 0.00004 -0.00013 2.61155 R29 2.56842 -0.00013 -0.00089 0.00009 -0.00080 2.56762 R30 2.54231 0.00003 0.00010 0.00002 0.00012 2.54243 R31 2.53586 -0.00006 0.00006 -0.00010 -0.00004 2.53582 R32 2.61568 -0.00010 0.00020 -0.00007 0.00013 2.61582 R33 2.90181 -0.00004 0.00013 -0.00000 0.00012 2.90193 R34 2.71344 -0.00004 -0.00001 -0.00034 -0.00035 2.71310 R35 2.07270 0.00006 0.00015 0.00006 0.00021 2.07292 R36 2.91116 0.00011 0.00001 -0.00004 -0.00003 2.91113 R37 2.70339 0.00018 0.00079 0.00006 0.00085 2.70424 R38 2.07325 0.00001 -0.00015 -0.00002 -0.00018 2.07307 R39 2.91658 -0.00004 -0.00054 0.00000 -0.00053 2.91604 R40 2.68967 0.00017 0.00061 0.00005 0.00065 2.69033 R41 2.07523 -0.00005 -0.00023 -0.00005 -0.00028 2.07495 R42 2.91284 0.00003 0.00011 -0.00004 0.00006 2.91290 R43 2.63742 -0.00008 -0.00036 -0.00001 -0.00037 2.63705 R44 2.07372 0.00009 0.00029 0.00002 0.00030 2.07402 R45 2.89899 0.00004 0.00075 0.00012 0.00087 2.89986 R46 2.67314 -0.00025 -0.00035 -0.00009 -0.00044 2.67270 R47 2.07089 0.00001 -0.00018 0.00008 -0.00010 2.07079 R48 2.95488 0.00017 0.00050 -0.00015 0.00035 2.95523 R49 2.68604 -0.00025 -0.00079 -0.00011 -0.00090 2.68514 R50 2.07153 0.00001 0.00014 -0.00002 0.00012 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0.00023 -0.01343 D78 3.10518 -0.00002 0.00073 -0.00016 0.00057 3.10575 D79 -0.00460 -0.00001 0.00038 -0.00025 0.00013 -0.00447 D80 -3.14039 -0.00006 -0.00064 -0.00106 -0.00170 3.14109 D81 0.02472 -0.00005 -0.00067 -0.00026 -0.00093 0.02379 D82 3.02992 -0.00002 -0.00009 -0.00137 -0.00146 3.02846 D83 -3.12170 0.00000 0.00018 0.00041 0.00059 -3.12111 D84 -0.11650 0.00003 0.00076 -0.00070 0.00006 -0.11644 D85 -2.64694 -0.00007 0.00151 -0.00088 0.00063 -2.64632 D86 1.55414 -0.00011 0.00106 -0.00085 0.00021 1.55435 D87 -0.59269 -0.00006 0.00185 -0.00103 0.00083 -0.59187 D88 -0.54317 -0.00002 0.00406 -0.00076 0.00330 -0.53987 D89 -2.62527 -0.00006 0.00361 -0.00072 0.00289 -2.62239 D90 1.51108 -0.00001 0.00441 -0.00090 0.00350 1.51458 D91 1.49485 0.00000 0.00348 -0.00057 0.00290 1.49775 D92 -0.58725 -0.00004 0.00302 -0.00054 0.00248 -0.58477 D93 -2.73408 0.00001 0.00382 -0.00071 0.00310 -2.73098 D94 2.37967 -0.00014 -0.00679 0.00112 -0.00567 2.37400 D95 0.23377 0.00003 -0.00679 0.00126 -0.00553 0.22824 D96 -1.80421 -0.00007 -0.00687 0.00118 -0.00569 -1.80990 D97 -2.84155 0.00010 0.00290 0.00077 0.00366 -2.83788 D98 1.23766 0.00002 0.00160 0.00071 0.00231 1.23997 D99 -0.84901 0.00002 0.00172 0.00081 0.00253 -0.84648 D100 -0.72948 0.00004 0.00012 0.00077 0.00088 -0.72861 D101 -2.93347 -0.00003 -0.00119 0.00071 -0.00047 -2.93394 D102 1.26305 -0.00004 -0.00106 0.00081 -0.00026 1.26279 D103 1.31812 -0.00001 -0.00015 0.00052 0.00037 1.31850 D104 -0.88586 -0.00009 -0.00145 0.00047 -0.00098 -0.88684 D105 -2.97253 -0.00009 -0.00132 0.00056 -0.00076 -2.97329 D106 2.74877 -0.00001 -0.00279 -0.00127 -0.00407 2.74470 D107 0.61251 -0.00002 -0.00147 -0.00119 -0.00266 0.60985 D108 -1.41113 -0.00003 -0.00213 -0.00129 -0.00342 -1.41455 D109 0.62918 -0.00005 -0.00073 -0.00000 -0.00073 0.62845 D110 -1.35151 -0.00001 -0.00157 0.00008 -0.00149 -1.35300 D111 2.73521 -0.00003 -0.00173 0.00004 -0.00169 2.73352 D112 2.67140 -0.00005 -0.00163 0.00012 -0.00151 2.66989 D113 0.69071 -0.00002 -0.00247 0.00020 -0.00227 0.68843 D114 -1.50575 -0.00003 -0.00263 0.00016 -0.00247 -1.50823 D115 -1.42602 -0.00003 -0.00144 0.00013 -0.00131 -1.42733 D116 2.87647 0.00000 -0.00228 0.00021 -0.00207 2.87440 D117 0.68001 -0.00002 -0.00245 0.00017 -0.00227 0.67774 D118 -2.80659 0.00006 0.00187 0.00137 0.00324 -2.80336 D119 1.51795 0.00003 0.00134 0.00153 0.00287 1.52082 D120 -0.66358 0.00000 0.00125 0.00154 0.00279 -0.66079 D121 0.57113 0.00003 0.00149 -0.00008 0.00141 0.57254 D122 -1.46237 -0.00002 0.00155 0.00006 0.00161 -1.46075 D123 2.67908 -0.00004 0.00127 -0.00019 0.00108 2.68016 D124 2.75274 0.00011 0.00322 -0.00007 0.00315 2.75589 D125 0.71924 0.00006 0.00327 0.00008 0.00335 0.72259 D126 -1.42250 0.00004 0.00300 -0.00017 0.00282 -1.41968 D127 -1.42698 0.00008 0.00297 -0.00011 0.00286 -1.42412 D128 2.82270 0.00003 0.00303 0.00004 0.00307 2.82577 D129 0.68096 0.00001 0.00275 -0.00021 0.00254 0.68349 D130 0.98941 -0.00010 -0.01669 -0.00120 -0.01789 0.97152 D131 -1.05479 -0.00017 -0.01822 -0.00137 -0.01958 -1.07437 D132 3.10303 -0.00011 -0.01752 -0.00132 -0.01884 3.08419 D133 1.56241 -0.00006 -0.00365 0.00051 -0.00314 1.55927 D134 -0.51539 0.00004 -0.00330 0.00066 -0.00264 -0.51804 D135 -2.58585 -0.00004 -0.00381 0.00044 -0.00337 -2.58922 D136 -2.71939 -0.00000 -0.00307 0.00050 -0.00257 -2.72195 D137 1.48600 0.00009 -0.00272 0.00065 -0.00207 1.48393 D138 -0.58445 0.00001 -0.00323 0.00043 -0.00280 -0.58725 D139 -0.57036 -0.00006 -0.00379 0.00055 -0.00324 -0.57360 D140 -2.64816 0.00004 -0.00345 0.00070 -0.00275 -2.65090 D141 1.56458 -0.00005 -0.00396 0.00048 -0.00347 1.56110 D142 -0.61545 0.00003 0.00941 -0.00004 0.00937 -0.60608 D143 -2.52641 0.00010 0.00968 -0.00009 0.00959 -2.51682 D144 1.60525 0.00009 0.01043 -0.00010 0.01033 1.61559 D145 1.88330 0.00001 -0.00015 -0.00054 -0.00069 1.88261 D146 -0.23985 -0.00003 -0.00217 -0.00057 -0.00274 -0.24259 D147 -2.30628 -0.00003 -0.00157 -0.00060 -0.00217 -2.30845 D148 -2.42816 0.00002 -0.00006 -0.00057 -0.00064 -2.42880 D149 1.73187 -0.00002 -0.00209 -0.00060 -0.00269 1.72918 D150 -0.33455 -0.00002 -0.00148 -0.00063 -0.00212 -0.33667 D151 -0.24275 0.00003 0.00015 -0.00049 -0.00035 -0.24310 D152 -2.36591 -0.00000 -0.00188 -0.00052 -0.00239 -2.36830 D153 1.85086 -0.00001 -0.00127 -0.00055 -0.00182 1.84903 D154 -2.94029 -0.00001 -0.01131 0.00056 -0.01076 -2.95105 D155 1.40482 -0.00003 -0.01110 0.00062 -0.01048 1.39434 D156 -0.78114 -0.00000 -0.01122 0.00069 -0.01053 -0.79167 D157 -2.26774 -0.00003 -0.00079 0.00103 0.00025 -2.26749 D158 1.03887 -0.00003 -0.00134 0.00239 0.00104 1.03992 D159 -0.21362 -0.00003 -0.00120 0.00105 -0.00015 -0.21377 D160 3.09299 -0.00003 -0.00176 0.00240 0.00064 3.09364 D161 1.86361 0.00004 -0.00062 0.00114 0.00052 1.86412 D162 -1.11296 0.00004 -0.00118 0.00249 0.00131 -1.11165 D163 0.18317 -0.00004 0.00640 -0.00122 0.00518 0.18835 D164 -1.93447 0.00010 0.00762 -0.00133 0.00629 -1.92818 D165 2.27232 -0.00001 0.00696 -0.00124 0.00572 2.27805 D166 -1.18801 -0.00006 0.00254 -0.00237 0.00020 -1.18781 D167 1.79025 -0.00000 0.02882 -0.00372 0.02507 1.81532 D168 0.91083 -0.00002 0.00357 -0.00220 0.00139 0.91222 D169 -2.39410 0.00003 0.02985 -0.00355 0.02626 -2.36784 D170 2.98593 -0.00004 0.00364 -0.00233 0.00134 2.98727 D171 -0.31900 0.00001 0.02992 -0.00368 0.02621 -0.29279 D172 -0.22991 0.00002 0.00221 0.00109 0.00331 -0.22660 D173 -2.43000 -0.00011 0.00102 0.00085 0.00187 -2.42813 D174 1.81599 -0.00002 0.00142 0.00107 0.00249 1.81848 D175 0.00810 0.00007 0.00127 -0.00082 0.00045 0.00856 D176 -3.10448 -0.00013 -0.00224 -0.00155 -0.00380 -3.10827 D177 -3.14092 0.00007 0.00162 -0.00109 0.00054 -3.14038 D178 0.02969 -0.00014 -0.00190 -0.00182 -0.00371 0.02597 D179 2.97144 -0.00006 -0.00136 0.00213 0.00076 2.97220 D180 0.35154 -0.00015 -0.00434 -0.00516 -0.00950 0.34204 D181 -0.19828 0.00013 0.00205 0.00284 0.00489 -0.19340 D182 -2.81818 0.00004 -0.00092 -0.00445 -0.00537 -2.82355 D183 -3.00204 -0.00021 -0.04542 -0.00086 -0.04629 -3.04833 D184 1.01160 -0.00002 -0.04365 -0.00060 -0.04425 0.96735 D185 -0.85598 -0.00030 -0.04343 -0.00089 -0.04432 -0.90030 D186 0.77514 -0.00001 -0.12351 0.00674 -0.11683 0.65832 D187 -1.48373 0.00026 -0.12455 0.00714 -0.11734 -1.60107 D188 2.93128 -0.00010 -0.12477 0.00664 -0.11814 2.81314 D189 2.45928 -0.00006 -0.02143 0.00444 -0.01698 2.44230 D190 0.22256 0.00007 -0.01899 0.00456 -0.01444 0.20813 D191 -2.00264 -0.00020 -0.01927 0.00416 -0.01511 -2.01775 D192 3.01454 -0.00035 -0.01253 0.00091 -0.01159 3.00295 D193 0.73793 -0.00016 -0.00841 0.00124 -0.00720 0.73073 D194 -1.49402 -0.00047 -0.00534 0.00112 -0.00424 -1.49825 D195 2.91895 -0.00003 0.01362 0.00089 0.01452 2.93346 D196 -1.22521 -0.00015 0.01393 0.00100 0.01493 -1.21029 D197 1.02804 0.00002 0.01333 0.00134 0.01467 1.04271 D198 -2.39377 -0.00009 -0.01236 -0.00182 -0.01416 -2.40793 D199 -0.19520 -0.00014 -0.01224 -0.00186 -0.01411 -0.20931 D200 2.05516 0.00011 -0.00893 -0.00176 -0.01070 2.04447 Item Value Threshold Converged? Maximum Force 0.000805 0.002500 YES RMS Force 0.000117 0.001667 YES Maximum Displacement 0.133652 0.010000 NO RMS Displacement 0.023496 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H29N7O14P2)] Deg. of freedom 213 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.626403 4.236543 -0.324188 2 6 0 -3.151983 1.705214 0.405731 3 6 0 8.156774 1.634876 -1.265919 4 6 0 7.063287 1.003018 -2.096826 5 6 0 5.934841 0.508114 -1.574615 6 6 0 6.641807 1.022895 0.638272 7 6 0 -3.140193 -2.248571 -0.289854 8 6 0 2.231403 -2.084640 -1.594868 9 6 0 -4.060477 3.532706 -0.189195 10 6 0 -4.416689 4.830494 -0.609705 11 6 0 -5.121030 2.678706 0.128700 12 6 0 -4.461643 -1.799100 0.296873 13 6 0 2.579879 -1.044678 -0.552171 14 6 0 -5.441304 -1.247112 -0.748955 15 6 0 2.367241 0.401620 -1.038137 16 6 0 -6.268271 -0.253612 0.093807 17 6 0 3.205570 1.166007 0.005394 18 6 0 -5.201762 0.302398 1.046818 19 6 0 4.365529 0.166513 0.323374 20 6 0 7.813849 1.544821 0.212129 21 6 0 8.740926 2.011607 1.271962 22 7 0 -3.487170 5.745990 -0.989176 23 7 0 9.933858 2.544101 0.828078 24 7 0 -5.718524 5.165969 -0.662395 25 7 0 -6.428432 2.976548 0.076897 26 7 0 -2.839880 2.909969 -0.009777 27 7 0 -4.522226 1.485665 0.495007 28 7 0 5.672158 0.516580 -0.196663 29 8 0 -6.228251 -2.313425 -1.269050 30 8 0 1.034031 0.787157 -1.183883 31 8 0 -7.206835 -0.970831 0.871640 32 8 0 2.361752 1.338247 1.135575 33 8 0 -0.907503 -2.210200 2.797217 34 8 0 0.684119 -5.375398 -0.247465 35 8 0 8.501716 1.918907 2.475994 36 8 0 -0.674968 -0.746354 0.684839 37 8 0 -0.539382 -3.521933 -1.679858 38 8 0 -4.247742 -0.728528 1.229279 39 8 0 3.969605 -1.097819 -0.215037 40 8 0 -2.311443 -2.795521 0.770158 41 8 0 1.985942 -3.392546 -0.998106 42 8 0 0.191557 -3.223067 0.817941 43 15 0 -0.942311 -2.102706 1.203893 44 15 0 0.490291 -3.839430 -0.667393 45 1 0 -7.664597 4.557125 -0.384741 46 1 0 -2.442532 0.929649 0.660335 47 1 0 9.119651 1.136941 -1.472177 48 1 0 8.307482 2.685568 -1.580191 49 1 0 7.209669 0.930347 -3.170561 50 1 0 5.175972 0.025833 -2.177447 51 1 0 6.440178 0.977542 1.703778 52 1 0 -3.291379 -3.052481 -1.013205 53 1 0 -2.618023 -1.420397 -0.773435 54 1 0 3.063024 -2.232108 -2.287124 55 1 0 1.340891 -1.767117 -2.145339 56 1 0 -4.937489 -2.636424 0.821980 57 1 0 1.966257 -1.201803 0.343505 58 1 0 -4.903273 -0.723433 -1.550156 59 1 0 2.834698 0.522737 -2.023722 60 1 0 -6.748355 0.539682 -0.490158 61 1 0 3.586875 2.124828 -0.364853 62 1 0 -5.641555 0.560759 2.014353 63 1 0 4.470542 0.096022 1.413255 64 1 0 -3.790417 6.703443 -1.092319 65 1 0 -2.518397 5.567225 -0.768587 66 1 0 10.495689 2.998957 1.534718 67 1 0 10.038591 2.875457 -0.119487 68 1 0 -6.607598 -2.028429 -2.115059 69 1 0 0.576685 0.640603 -0.334523 70 1 0 -7.480718 -1.729048 0.323682 71 1 0 2.780770 1.959930 1.749189 72 1 0 -1.002465 -3.119342 3.128326 73 1 0 0.582744 -5.960198 -1.017013 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0943402 0.0315070 0.0254956 726 basis functions, 1396 primitive gaussians, 726 cartesian basis functions 173 alpha electrons 173 beta electrons nuclear repulsion energy 6163.4049404076 Hartrees. NAtoms= 73 NActive= 73 NUniq= 73 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 1.94D+04 ExpMxC= 2.91D+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) = -2936.90488411 A.U. after 10 cycles Convg = 0.8658D-08 -V/T = 2.0078 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000966676 RMS 0.000098016 Step number 73 out of a maximum of 421 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 3.28D-01 RLast= 2.39D-01 DXMaxT set to 9.41D-01 Eigenvalues --- 0.00034 0.00160 0.00198 0.00274 0.00349 Eigenvalues --- 0.00383 0.00496 0.00514 0.00586 0.00677 Eigenvalues --- 0.00830 0.00917 0.00982 0.01078 0.01212 Eigenvalues --- 0.01358 0.01496 0.01636 0.01810 0.01840 Eigenvalues --- 0.01978 0.02118 0.02194 0.02238 0.02276 Eigenvalues --- 0.02309 0.02355 0.02365 0.02407 0.02455 Eigenvalues --- 0.02607 0.02647 0.02717 0.02810 0.02853 Eigenvalues --- 0.03013 0.03135 0.03257 0.03316 0.03626 Eigenvalues --- 0.03686 0.03802 0.03987 0.04180 0.04335 Eigenvalues --- 0.04462 0.04606 0.04887 0.05053 0.05070 Eigenvalues --- 0.05111 0.05275 0.05329 0.05391 0.05596 Eigenvalues --- 0.05621 0.05684 0.05749 0.05867 0.05942 Eigenvalues --- 0.05959 0.06058 0.06308 0.06400 0.06522 Eigenvalues --- 0.07086 0.07109 0.07134 0.07346 0.07662 Eigenvalues --- 0.07972 0.08423 0.08532 0.09047 0.09978 Eigenvalues --- 0.10104 0.10317 0.11131 0.11991 0.12062 Eigenvalues --- 0.13029 0.13615 0.13836 0.14274 0.14628 Eigenvalues --- 0.14947 0.15474 0.15556 0.15811 0.15939 Eigenvalues --- 0.15970 0.15975 0.15998 0.15999 0.16002 Eigenvalues --- 0.16013 0.16032 0.16041 0.16066 0.16106 Eigenvalues --- 0.16175 0.16300 0.16615 0.16765 0.17360 Eigenvalues --- 0.17669 0.18124 0.18459 0.19385 0.19665 Eigenvalues --- 0.19994 0.20558 0.20828 0.21579 0.21986 Eigenvalues --- 0.22628 0.23093 0.23233 0.23455 0.23523 Eigenvalues --- 0.23871 0.23898 0.24695 0.24880 0.24968 Eigenvalues --- 0.24975 0.25020 0.25116 0.25197 0.25539 Eigenvalues --- 0.25740 0.25930 0.26692 0.27363 0.27410 Eigenvalues --- 0.28028 0.28125 0.28667 0.29537 0.30766 Eigenvalues --- 0.31868 0.32786 0.33869 0.33895 0.34051 Eigenvalues --- 0.34191 0.34198 0.34233 0.34273 0.34297 Eigenvalues --- 0.34310 0.34355 0.34426 0.34499 0.34561 Eigenvalues --- 0.34647 0.34896 0.35750 0.37168 0.37530 Eigenvalues --- 0.38444 0.38764 0.39591 0.40240 0.40664 Eigenvalues --- 0.41041 0.41459 0.41799 0.42408 0.43253 Eigenvalues --- 0.43427 0.44132 0.44531 0.48376 0.48403 Eigenvalues --- 0.49196 0.49584 0.50090 0.50545 0.50921 Eigenvalues --- 0.51108 0.51229 0.51437 0.51561 0.52182 Eigenvalues --- 0.52867 0.53168 0.53627 0.55008 0.55345 Eigenvalues --- 0.55710 0.55851 0.56849 0.57160 0.57456 Eigenvalues --- 0.60948 0.61140 0.61155 0.63265 0.64690 Eigenvalues --- 0.66358 0.70769 0.76833 0.78435 0.79933 Eigenvalues --- 0.91216 0.93423 0.95222 0.96209 0.98776 Eigenvalues --- 0.99312 1.00078 1.205741000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.345 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 0.78761 0.83081 -1.10558 0.48716 Cosine: 0.781 > 0.500 Length: 1.319 GDIIS step was calculated using 4 of the last 22 vectors. Iteration 1 RMS(Cart)= 0.03570339 RMS(Int)= 0.00049023 Iteration 2 RMS(Cart)= 0.00064250 RMS(Int)= 0.00000966 Iteration 3 RMS(Cart)= 0.00000138 RMS(Int)= 0.00000962 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000962 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.53707 0.00001 0.00004 0.00003 0.00007 2.53713 R2 2.52662 0.00000 -0.00002 0.00001 -0.00001 2.52661 R3 2.05649 -0.00000 -0.00000 -0.00001 -0.00001 2.05648 R4 2.47943 0.00003 0.00001 0.00012 0.00013 2.47956 R5 2.62783 -0.00004 0.00011 -0.00031 -0.00020 2.62764 R6 2.04374 -0.00001 0.00002 0.00003 0.00005 2.04379 R7 2.85678 0.00000 -0.00004 0.00003 -0.00000 2.85678 R8 2.87234 -0.00000 -0.00008 -0.00003 -0.00011 2.87223 R9 2.08523 0.00001 0.00013 -0.00003 0.00010 2.08533 R10 2.09191 0.00002 -0.00009 0.00005 -0.00004 2.09187 R11 2.52900 -0.00001 0.00005 0.00006 0.00011 2.52912 R12 2.05243 -0.00001 0.00001 -0.00003 -0.00002 2.05242 R13 2.65089 -0.00012 -0.00001 -0.00028 -0.00030 2.65060 R14 2.04570 -0.00001 -0.00006 -0.00015 -0.00021 2.04549 R15 2.55476 0.00008 -0.00012 0.00015 0.00003 2.55479 R16 2.60048 -0.00011 0.00021 -0.00034 -0.00013 2.60035 R17 2.05104 -0.00001 0.00004 -0.00002 0.00002 2.05106 R18 2.86124 -0.00006 0.00019 -0.00029 -0.00010 2.86114 R19 2.74473 -0.00009 0.00046 -0.00036 0.00010 2.74483 R20 2.06349 -0.00001 -0.00005 0.00007 0.00002 2.06351 R21 2.06351 0.00001 -0.00002 0.00000 -0.00001 2.06350 R22 2.85978 0.00004 0.00036 0.00039 0.00075 2.86053 R23 2.75602 0.00003 0.00052 -0.00024 0.00028 2.75630 R24 2.06366 -0.00000 -0.00002 0.00001 -0.00001 2.06365 R25 2.06737 0.00002 -0.00010 -0.00001 -0.00011 2.06727 R26 2.66443 0.00001 -0.00008 0.00013 0.00005 2.66448 R27 2.64234 -0.00001 0.00002 -0.00007 -0.00005 2.64229 R28 2.61155 -0.00000 -0.00004 -0.00006 -0.00010 2.61145 R29 2.56762 -0.00008 0.00026 -0.00045 -0.00019 2.56743 R30 2.54243 0.00001 -0.00006 0.00008 0.00001 2.54245 R31 2.53582 -0.00000 0.00004 0.00003 0.00007 2.53589 R32 2.61582 -0.00004 -0.00000 0.00008 0.00008 2.61590 R33 2.90193 0.00002 0.00001 0.00012 0.00013 2.90206 R34 2.71310 -0.00004 0.00039 -0.00029 0.00010 2.71320 R35 2.07292 0.00001 -0.00010 0.00008 -0.00002 2.07290 R36 2.91113 0.00004 0.00006 -0.00012 -0.00005 2.91108 R37 2.70424 0.00005 0.00021 0.00054 0.00075 2.70499 R38 2.07307 0.00002 -0.00003 -0.00004 -0.00007 2.07300 R39 2.91604 0.00002 -0.00003 -0.00013 -0.00016 2.91589 R40 2.69033 0.00001 -0.00003 0.00022 0.00018 2.69051 R41 2.07495 0.00002 0.00001 -0.00009 -0.00008 2.07487 R42 2.91290 0.00002 -0.00047 -0.00010 -0.00056 2.91234 R43 2.63705 -0.00000 0.00004 -0.00004 -0.00001 2.63704 R44 2.07402 0.00003 -0.00012 0.00013 0.00001 2.07404 R45 2.89986 -0.00005 0.00002 0.00021 0.00023 2.90010 R46 2.67270 -0.00007 0.00021 -0.00019 0.00002 2.67271 R47 2.07079 0.00001 -0.00003 -0.00005 -0.00008 2.07072 R48 2.95523 0.00004 -0.00072 0.00017 -0.00056 2.95467 R49 2.68514 -0.00007 0.00035 -0.00042 -0.00007 2.68507 R50 2.07166 0.00001 -0.00005 0.00005 -0.00001 2.07165 R51 2.78142 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0.00036 3.10611 D79 -0.00447 -0.00000 -0.00006 0.00015 0.00008 -0.00439 D80 3.14109 0.00001 0.00129 -0.00111 0.00017 3.14126 D81 0.02379 0.00001 0.00107 -0.00084 0.00024 0.02403 D82 3.02846 0.00002 0.00043 -0.00150 -0.00107 3.02739 D83 -3.12111 -0.00000 -0.00005 0.00021 0.00016 -3.12094 D84 -0.11644 0.00001 -0.00070 -0.00045 -0.00114 -0.11758 D85 -2.64632 -0.00001 0.00139 0.00073 0.00212 -2.64419 D86 1.55435 -0.00002 0.00119 0.00060 0.00179 1.55614 D87 -0.59187 -0.00001 0.00154 0.00078 0.00233 -0.58954 D88 -0.53987 -0.00001 0.00100 0.00171 0.00271 -0.53715 D89 -2.62239 -0.00003 0.00080 0.00158 0.00238 -2.62001 D90 1.51458 -0.00001 0.00116 0.00176 0.00292 1.51750 D91 1.49775 0.00001 0.00091 0.00167 0.00258 1.50033 D92 -0.58477 -0.00001 0.00070 0.00154 0.00224 -0.58252 D93 -2.73098 0.00001 0.00106 0.00172 0.00278 -2.72820 D94 2.37400 0.00000 -0.00173 -0.00249 -0.00422 2.36978 D95 0.22824 0.00002 -0.00106 -0.00238 -0.00344 0.22480 D96 -1.80990 -0.00000 -0.00147 -0.00258 -0.00404 -1.81394 D97 -2.83788 0.00004 0.00173 0.00134 0.00306 -2.83482 D98 1.23997 0.00001 0.00224 0.00124 0.00348 1.24345 D99 -0.84648 0.00000 0.00242 0.00095 0.00336 -0.84312 D100 -0.72861 0.00001 0.00238 0.00063 0.00301 -0.72559 D101 -2.93394 -0.00001 0.00289 0.00054 0.00343 -2.93051 D102 1.26279 -0.00002 0.00307 0.00024 0.00331 1.26611 D103 1.31850 0.00000 0.00251 0.00011 0.00262 1.32112 D104 -0.88684 -0.00002 0.00302 0.00002 0.00304 -0.88380 D105 -2.97329 -0.00003 0.00320 -0.00028 0.00292 -2.97037 D106 2.74470 0.00001 -0.00722 -0.00207 -0.00930 2.73540 D107 0.60985 0.00000 -0.00777 -0.00215 -0.00994 0.59991 D108 -1.41455 -0.00001 -0.00785 -0.00210 -0.00995 -1.42450 D109 0.62845 0.00000 -0.00054 -0.00072 -0.00126 0.62719 D110 -1.35300 -0.00000 -0.00055 -0.00102 -0.00157 -1.35457 D111 2.73352 -0.00001 -0.00035 -0.00106 -0.00141 2.73211 D112 2.66989 0.00000 -0.00038 -0.00087 -0.00125 2.66864 D113 0.68843 -0.00000 -0.00038 -0.00117 -0.00155 0.68688 D114 -1.50823 -0.00001 -0.00019 -0.00121 -0.00140 -1.50962 D115 -1.42733 -0.00000 -0.00040 -0.00096 -0.00136 -1.42870 D116 2.87440 -0.00001 -0.00041 -0.00126 -0.00167 2.87273 D117 0.67774 -0.00001 -0.00021 -0.00131 -0.00152 0.67622 D118 -2.80336 -0.00000 -0.00438 0.00345 -0.00093 -2.80429 D119 1.52082 -0.00001 -0.00471 0.00316 -0.00155 1.51927 D120 -0.66079 -0.00001 -0.00483 0.00334 -0.00149 -0.66228 D121 0.57254 0.00000 0.00350 0.00114 0.00463 0.57717 D122 -1.46075 -0.00002 0.00408 0.00130 0.00537 -1.45538 D123 2.68016 -0.00003 0.00407 0.00079 0.00486 2.68501 D124 2.75589 0.00005 0.00240 0.00115 0.00355 2.75944 D125 0.72259 0.00002 0.00298 0.00131 0.00429 0.72688 D126 -1.41968 0.00002 0.00298 0.00080 0.00378 -1.41590 D127 -1.42412 0.00003 0.00253 0.00136 0.00389 -1.42024 D128 2.82577 0.00000 0.00311 0.00152 0.00463 2.83040 D129 0.68349 -0.00001 0.00310 0.00101 0.00412 0.68761 D130 0.97152 -0.00002 0.00490 -0.00407 0.00082 0.97234 D131 -1.07437 -0.00005 0.00573 -0.00420 0.00154 -1.07283 D132 3.08419 -0.00001 0.00528 -0.00404 0.00124 3.08543 D133 1.55927 -0.00001 0.00068 -0.00104 -0.00036 1.55891 D134 -0.51804 0.00001 -0.00001 -0.00069 -0.00071 -0.51874 D135 -2.58922 -0.00002 0.00033 -0.00106 -0.00072 -2.58994 D136 -2.72195 0.00001 0.00050 -0.00064 -0.00014 -2.72209 D137 1.48393 0.00003 -0.00019 -0.00029 -0.00048 1.48345 D138 -0.58725 0.00001 0.00016 -0.00065 -0.00049 -0.58774 D139 -0.57360 -0.00000 0.00055 -0.00107 -0.00053 -0.57412 D140 -2.65090 0.00001 -0.00015 -0.00073 -0.00087 -2.65177 D141 1.56110 -0.00001 0.00020 -0.00109 -0.00088 1.56022 D142 -0.60608 0.00000 0.00181 0.00343 0.00524 -0.60084 D143 -2.51682 0.00001 0.00175 0.00341 0.00516 -2.51166 D144 1.61559 0.00001 0.00164 0.00380 0.00544 1.62103 D145 1.88261 -0.00002 -0.00891 -0.00192 -0.01082 1.87179 D146 -0.24259 -0.00000 -0.00818 -0.00235 -0.01053 -0.25312 D147 -2.30845 -0.00002 -0.00873 -0.00247 -0.01119 -2.31964 D148 -2.42880 -0.00001 -0.00970 -0.00207 -0.01178 -2.44058 D149 1.72918 0.00001 -0.00898 -0.00250 -0.01148 1.71770 D150 -0.33667 -0.00001 -0.00953 -0.00262 -0.01215 -0.34882 D151 -0.24310 -0.00001 -0.00955 -0.00168 -0.01123 -0.25433 D152 -2.36830 0.00002 -0.00883 -0.00211 -0.01094 -2.37924 D153 1.84903 -0.00000 -0.00938 -0.00223 -0.01160 1.83743 D154 -2.95105 -0.00001 0.00147 -0.00280 -0.00134 -2.95239 D155 1.39434 -0.00002 0.00207 -0.00251 -0.00042 1.39392 D156 -0.79167 -0.00001 0.00175 -0.00257 -0.00082 -0.79249 D157 -2.26749 -0.00002 0.00026 -0.00200 -0.00174 -2.26923 D158 1.03992 -0.00002 0.00105 -0.00119 -0.00014 1.03978 D159 -0.21377 -0.00003 0.00076 -0.00224 -0.00148 -0.21525 D160 3.09364 -0.00003 0.00155 -0.00142 0.00012 3.09376 D161 1.86412 0.00002 0.00045 -0.00188 -0.00143 1.86269 D162 -1.11165 0.00002 0.00125 -0.00107 0.00017 -1.11148 D163 0.18835 -0.00001 0.00066 0.00196 0.00262 0.19097 D164 -1.92818 0.00005 -0.00006 0.00258 0.00252 -1.92566 D165 2.27805 -0.00001 0.00037 0.00221 0.00257 2.28062 D166 -1.18781 -0.00002 -0.00934 -0.00783 -0.01716 -1.20497 D167 1.81532 -0.00001 -0.01750 -0.00860 -0.02609 1.78923 D168 0.91222 -0.00002 -0.00988 -0.00741 -0.01730 0.89493 D169 -2.36784 -0.00001 -0.01804 -0.00817 -0.02623 -2.39406 D170 2.98727 -0.00003 -0.01007 -0.00741 -0.01748 2.96979 D171 -0.29279 -0.00002 -0.01823 -0.00818 -0.02641 -0.31920 D172 -0.22660 -0.00000 0.00995 0.00280 0.01276 -0.21384 D173 -2.42813 -0.00005 0.01080 0.00208 0.01288 -2.41524 D174 1.81848 -0.00001 0.01109 0.00258 0.01367 1.83215 D175 0.00856 -0.00002 -0.00082 0.00177 0.00095 0.00951 D176 -3.10827 -0.00002 0.00232 -0.00291 -0.00060 -3.10887 D177 -3.14038 -0.00002 -0.00143 0.00167 0.00024 -3.14014 D178 0.02597 -0.00002 0.00171 -0.00302 -0.00131 0.02467 D179 2.97220 0.00002 0.00402 -0.00313 0.00090 2.97310 D180 0.34204 -0.00004 -0.00627 0.00004 -0.00625 0.33579 D181 -0.19340 0.00002 0.00097 0.00142 0.00240 -0.19099 D182 -2.82355 -0.00004 -0.00932 0.00458 -0.00475 -2.82831 D183 -3.04833 -0.00008 0.01960 0.00654 0.02614 -3.02219 D184 0.96735 -0.00015 0.02039 0.00610 0.02648 0.99383 D185 -0.90030 -0.00016 0.01953 0.00657 0.02611 -0.87419 D186 0.65832 0.00008 0.07216 0.02963 0.10178 0.76010 D187 -1.60107 0.00002 0.07188 0.02957 0.10146 -1.49962 D188 2.81314 0.00021 0.07104 0.02989 0.10094 2.91408 D189 2.44230 0.00001 0.01040 -0.00784 0.00256 2.44486 D190 0.20813 -0.00000 0.01058 -0.00830 0.00228 0.21041 D191 -2.01775 0.00001 0.00990 -0.00820 0.00169 -2.01605 D192 3.00295 0.00025 -0.00591 -0.00489 -0.01079 2.99216 D193 0.73073 0.00008 -0.00970 -0.00593 -0.01563 0.71510 D194 -1.49825 -0.00040 -0.00942 -0.00720 -0.01662 -1.51488 D195 2.93346 -0.00000 0.00083 0.00490 0.00573 2.93919 D196 -1.21029 -0.00011 0.00103 0.00445 0.00548 -1.20481 D197 1.04271 -0.00007 0.00126 0.00398 0.00524 1.04794 D198 -2.40793 0.00040 0.00399 -0.00040 0.00359 -2.40433 D199 -0.20931 -0.00011 0.00543 -0.00176 0.00367 -0.20564 D200 2.04447 -0.00033 0.00363 -0.00300 0.00063 2.04510 Item Value Threshold Converged? Maximum Force 0.000967 0.002500 YES RMS Force 0.000098 0.001667 YES Maximum Displacement 0.227490 0.010000 NO RMS Displacement 0.035709 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H29N7O14P2)] Deg. of freedom 213 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.565667 4.279385 -0.343266 2 6 0 -3.127307 1.707482 0.415107 3 6 0 8.139927 1.603333 -1.285024 4 6 0 7.052603 0.939645 -2.099032 5 6 0 5.929565 0.446108 -1.563878 6 6 0 6.630501 1.026216 0.634367 7 6 0 -3.153721 -2.240166 -0.295549 8 6 0 2.233428 -2.115521 -1.571509 9 6 0 -4.009222 3.546566 -0.184201 10 6 0 -4.346667 4.849401 -0.604682 11 6 0 -5.082379 2.703677 0.120673 12 6 0 -4.475251 -1.780627 0.283011 13 6 0 2.575334 -1.072326 -0.529293 14 6 0 -5.440497 -1.215486 -0.769272 15 6 0 2.366896 0.372778 -1.020519 16 6 0 -6.263550 -0.214616 0.068436 17 6 0 3.202144 1.138806 0.023842 18 6 0 -5.199257 0.326537 1.032609 19 6 0 4.362609 0.140982 0.343758 20 6 0 7.796678 1.550078 0.194673 21 6 0 8.717502 2.056119 1.241996 22 7 0 -3.403195 5.755462 -0.971804 23 7 0 9.904079 2.590481 0.784635 24 7 0 -5.644087 5.199519 -0.669765 25 7 0 -6.385822 3.016258 0.056492 26 7 0 -2.797589 2.909767 0.005875 27 7 0 -4.500651 1.503001 0.489703 28 7 0 5.667495 0.485579 -0.186507 29 8 0 -6.234543 -2.272331 -1.298096 30 8 0 1.034521 0.759025 -1.171879 31 8 0 -7.217804 -0.922609 0.835573 32 8 0 2.355966 1.309058 1.152513 33 8 0 -0.941022 -2.238581 2.807826 34 8 0 0.635070 -5.392259 -0.240750 35 8 0 8.477797 1.994321 2.447968 36 8 0 -0.684011 -0.763861 0.705763 37 8 0 -0.544350 -3.511994 -1.679277 38 8 0 -4.259627 -0.715935 1.221812 39 8 0 3.962948 -1.126727 -0.182116 40 8 0 -2.337758 -2.799009 0.768243 41 8 0 1.972190 -3.418571 -0.970473 42 8 0 0.161202 -3.248449 0.830834 43 15 0 -0.965596 -2.121022 1.215156 44 15 0 0.468031 -3.852319 -0.656921 45 1 0 -7.599540 4.611728 -0.413494 46 1 0 -2.428938 0.923645 0.675064 47 1 0 9.107328 1.108409 -1.477157 48 1 0 8.281721 2.646405 -1.627492 49 1 0 7.199241 0.841693 -3.170712 50 1 0 5.175661 -0.059078 -2.153842 51 1 0 6.428979 1.007650 1.700705 52 1 0 -3.307868 -3.039812 -1.023005 53 1 0 -2.620099 -1.415420 -0.772428 54 1 0 3.073264 -2.271597 -2.251848 55 1 0 1.351548 -1.796527 -2.134764 56 1 0 -4.962914 -2.615592 0.800965 57 1 0 1.955818 -1.226415 0.362802 58 1 0 -4.890237 -0.696239 -1.564976 59 1 0 2.837971 0.490761 -2.004768 60 1 0 -6.729010 0.585823 -0.517541 61 1 0 3.582643 2.098216 -0.345698 62 1 0 -5.645002 0.588226 1.996506 63 1 0 4.474222 0.079245 1.433581 64 1 0 -3.694568 6.716292 -1.077281 65 1 0 -2.438529 5.564870 -0.743481 66 1 0 10.461090 3.070230 1.478410 67 1 0 10.008333 2.892884 -0.172523 68 1 0 -6.604742 -1.981057 -2.146037 69 1 0 0.574236 0.616302 -0.323417 70 1 0 -7.491826 -1.678808 0.284865 71 1 0 2.772957 1.930672 1.767584 72 1 0 -1.022305 -3.151375 3.132411 73 1 0 0.625761 -5.968337 -1.023366 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0937983 0.0316970 0.0255668 726 basis functions, 1396 primitive gaussians, 726 cartesian basis functions 173 alpha electrons 173 beta electrons nuclear repulsion energy 6166.0840769645 Hartrees. NAtoms= 73 NActive= 73 NUniq= 73 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 1.94D+04 ExpMxC= 2.91D+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) = -2936.90490266 A.U. after 11 cycles Convg = 0.7351D-08 -V/T = 2.0078 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000400990 RMS 0.000053519 Step number 74 out of a maximum of 421 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 6.51D-01 RLast= 2.01D-01 DXMaxT set to 9.41D-01 Eigenvalues --- 0.00056 0.00161 0.00186 0.00257 0.00363 Eigenvalues --- 0.00409 0.00441 0.00513 0.00585 0.00670 Eigenvalues --- 0.00809 0.00912 0.00981 0.01067 0.01205 Eigenvalues --- 0.01358 0.01486 0.01625 0.01799 0.01840 Eigenvalues --- 0.01979 0.02117 0.02193 0.02237 0.02275 Eigenvalues --- 0.02302 0.02341 0.02361 0.02407 0.02460 Eigenvalues --- 0.02605 0.02646 0.02717 0.02784 0.02854 Eigenvalues --- 0.03010 0.03132 0.03256 0.03312 0.03632 Eigenvalues --- 0.03677 0.03812 0.04032 0.04159 0.04331 Eigenvalues --- 0.04456 0.04605 0.04882 0.05052 0.05066 Eigenvalues --- 0.05103 0.05230 0.05334 0.05377 0.05607 Eigenvalues --- 0.05625 0.05688 0.05749 0.05869 0.05937 Eigenvalues --- 0.05963 0.06068 0.06308 0.06476 0.06595 Eigenvalues --- 0.07084 0.07119 0.07136 0.07342 0.07661 Eigenvalues --- 0.07963 0.08415 0.08534 0.09037 0.09976 Eigenvalues --- 0.10099 0.10335 0.11132 0.11990 0.12061 Eigenvalues --- 0.13078 0.13617 0.13909 0.14151 0.14694 Eigenvalues --- 0.14951 0.15475 0.15494 0.15853 0.15935 Eigenvalues --- 0.15967 0.15976 0.15996 0.15999 0.16001 Eigenvalues --- 0.16013 0.16023 0.16050 0.16075 0.16107 Eigenvalues --- 0.16168 0.16318 0.16630 0.16756 0.17355 Eigenvalues --- 0.17645 0.18139 0.18482 0.19382 0.19714 Eigenvalues --- 0.20004 0.20531 0.20832 0.21593 0.21981 Eigenvalues --- 0.22609 0.23038 0.23245 0.23455 0.23532 Eigenvalues --- 0.23833 0.23898 0.24626 0.24870 0.24955 Eigenvalues --- 0.24976 0.25020 0.25039 0.25194 0.25331 Eigenvalues --- 0.25697 0.25779 0.26654 0.27302 0.27409 Eigenvalues --- 0.27879 0.28065 0.28643 0.29390 0.29816 Eigenvalues --- 0.31146 0.31885 0.33878 0.33894 0.34056 Eigenvalues --- 0.34194 0.34199 0.34236 0.34262 0.34297 Eigenvalues --- 0.34310 0.34355 0.34472 0.34498 0.34619 Eigenvalues --- 0.34655 0.34722 0.35090 0.37135 0.37526 Eigenvalues --- 0.38526 0.38792 0.39591 0.40239 0.40666 Eigenvalues --- 0.41044 0.41459 0.41807 0.42336 0.43255 Eigenvalues --- 0.43388 0.44130 0.44529 0.48372 0.48403 Eigenvalues --- 0.49199 0.49569 0.50046 0.50481 0.50918 Eigenvalues --- 0.51110 0.51228 0.51437 0.51558 0.52185 Eigenvalues --- 0.52855 0.53174 0.53619 0.54898 0.55342 Eigenvalues --- 0.55701 0.55842 0.56850 0.57159 0.57426 Eigenvalues --- 0.60936 0.61138 0.61156 0.63274 0.64691 Eigenvalues --- 0.66918 0.70660 0.76838 0.78432 0.79756 Eigenvalues --- 0.91039 0.93642 0.95231 0.96206 0.98567 Eigenvalues --- 0.99278 1.00076 1.201931000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.400 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 0.97734 -0.16944 0.25078 -0.25188 0.05845 DIIS coeff's: 0.13473 Cosine: 0.597 > 0.500 Length: 1.619 GDIIS step was calculated using 6 of the last 23 vectors. Iteration 1 RMS(Cart)= 0.00498643 RMS(Int)= 0.00000769 Iteration 2 RMS(Cart)= 0.00001831 RMS(Int)= 0.00000630 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000630 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.53713 -0.00001 -0.00002 0.00000 -0.00001 2.53712 R2 2.52661 -0.00001 -0.00000 0.00001 0.00000 2.52662 R3 2.05648 0.00000 -0.00000 0.00000 0.00000 2.05649 R4 2.47956 -0.00001 -0.00002 -0.00001 -0.00003 2.47953 R5 2.62764 -0.00000 0.00007 -0.00011 -0.00004 2.62760 R6 2.04379 -0.00001 -0.00001 -0.00001 -0.00002 2.04377 R7 2.85678 0.00002 -0.00000 0.00006 0.00006 2.85684 R8 2.87223 0.00002 0.00003 -0.00000 0.00002 2.87226 R9 2.08533 0.00001 -0.00004 0.00006 0.00002 2.08535 R10 2.09187 -0.00000 0.00004 -0.00005 -0.00002 2.09186 R11 2.52912 -0.00001 -0.00001 0.00002 0.00001 2.52912 R12 2.05242 -0.00000 -0.00000 0.00001 0.00000 2.05242 R13 2.65060 -0.00006 0.00005 -0.00010 -0.00005 2.65055 R14 2.04549 0.00001 0.00002 -0.00000 0.00002 2.04551 R15 2.55479 0.00005 0.00003 0.00004 0.00007 2.55486 R16 2.60035 -0.00008 -0.00000 -0.00011 -0.00012 2.60023 R17 2.05106 0.00000 0.00000 0.00001 0.00002 2.05107 R18 2.86114 0.00002 0.00007 -0.00012 -0.00006 2.86109 R19 2.74483 -0.00014 -0.00008 0.00004 -0.00004 2.74479 R20 2.06351 0.00001 -0.00001 -0.00001 -0.00002 2.06349 R21 2.06350 0.00000 0.00001 -0.00001 0.00000 2.06351 R22 2.86053 -0.00002 -0.00016 0.00006 -0.00010 2.86043 R23 2.75630 -0.00003 -0.00011 -0.00011 -0.00022 2.75608 R24 2.06365 0.00000 0.00002 0.00000 0.00002 2.06368 R25 2.06727 0.00001 0.00003 0.00000 0.00003 2.06730 R26 2.66448 -0.00001 -0.00002 -0.00001 -0.00003 2.66445 R27 2.64229 0.00000 0.00002 -0.00000 0.00002 2.64231 R28 2.61145 0.00003 0.00001 0.00005 0.00006 2.61151 R29 2.56743 -0.00006 0.00003 0.00006 0.00009 2.56752 R30 2.54245 0.00001 -0.00001 0.00001 0.00000 2.54245 R31 2.53589 -0.00001 0.00000 -0.00005 -0.00004 2.53585 R32 2.61590 -0.00004 -0.00001 -0.00003 -0.00004 2.61586 R33 2.90206 0.00004 -0.00000 0.00002 0.00002 2.90208 R34 2.71320 -0.00007 -0.00001 -0.00019 -0.00020 2.71299 R35 2.07290 0.00000 -0.00001 0.00004 0.00002 2.07292 R36 2.91108 0.00003 -0.00001 -0.00001 -0.00002 2.91107 R37 2.70499 0.00004 -0.00009 0.00011 0.00002 2.70501 R38 2.07300 0.00003 0.00002 -0.00000 0.00002 2.07302 R39 2.91589 0.00003 0.00004 0.00003 0.00007 2.91595 R40 2.69051 -0.00002 -0.00007 0.00007 -0.00001 2.69050 R41 2.07487 0.00003 0.00004 -0.00001 0.00003 2.07490 R42 2.91234 0.00002 0.00006 0.00006 0.00012 2.91246 R43 2.63704 0.00000 0.00002 0.00004 0.00007 2.63711 R44 2.07404 0.00002 -0.00002 0.00003 0.00001 2.07405 R45 2.90010 -0.00008 -0.00010 -0.00003 -0.00014 2.89996 R46 2.67271 -0.00006 0.00004 -0.00014 -0.00010 2.67261 R47 2.07072 0.00002 0.00001 0.00003 0.00003 2.07075 R48 2.95467 -0.00002 0.00007 -0.00004 0.00004 2.95471 R49 2.68507 -0.00005 0.00004 -0.00015 -0.00010 2.68497 R50 2.07165 0.00001 -0.00000 0.00001 0.00000 2.07165 R51 2.78173 -0.00005 -0.00005 0.00000 -0.00005 2.78168 R52 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-0.00071 0.00055 -0.00017 -2.83498 D98 1.24345 -0.00000 -0.00066 0.00064 -0.00002 1.24343 D99 -0.84312 -0.00002 -0.00071 0.00046 -0.00025 -0.84336 D100 -0.72559 -0.00001 -0.00051 0.00039 -0.00012 -0.72572 D101 -2.93051 0.00001 -0.00045 0.00048 0.00002 -2.93049 D102 1.26611 -0.00002 -0.00050 0.00030 -0.00020 1.26590 D103 1.32112 -0.00000 -0.00047 0.00034 -0.00013 1.32099 D104 -0.88380 0.00001 -0.00041 0.00043 0.00002 -0.88379 D105 -2.97037 -0.00002 -0.00046 0.00025 -0.00021 -2.97058 D106 2.73540 0.00002 0.00151 -0.00057 0.00094 2.73633 D107 0.59991 0.00001 0.00142 -0.00064 0.00079 0.60070 D108 -1.42450 -0.00001 0.00153 -0.00072 0.00081 -1.42370 D109 0.62719 0.00001 0.00028 -0.00033 -0.00005 0.62714 D110 -1.35457 0.00001 0.00037 -0.00046 -0.00009 -1.35466 D111 2.73211 -0.00000 0.00037 -0.00051 -0.00015 2.73196 D112 2.66864 0.00001 0.00036 -0.00028 0.00008 2.66872 D113 0.68688 0.00001 0.00045 -0.00041 0.00004 0.68692 D114 -1.50962 -0.00000 0.00045 -0.00047 -0.00002 -1.50964 D115 -1.42870 0.00000 0.00035 -0.00037 -0.00002 -1.42872 D116 2.87273 0.00000 0.00044 -0.00050 -0.00006 2.87267 D117 0.67622 -0.00001 0.00044 -0.00056 -0.00012 0.67610 D118 -2.80429 -0.00001 0.00016 0.00188 0.00204 -2.80225 D119 1.51927 -0.00001 0.00025 0.00181 0.00206 1.52134 D120 -0.66228 -0.00001 0.00028 0.00192 0.00220 -0.66008 D121 0.57717 0.00000 -0.00056 -0.00002 -0.00057 0.57660 D122 -1.45538 -0.00002 -0.00067 -0.00010 -0.00077 -1.45615 D123 2.68501 -0.00002 -0.00063 -0.00025 -0.00088 2.68414 D124 2.75944 0.00003 -0.00058 0.00004 -0.00053 2.75891 D125 0.72688 0.00000 -0.00069 -0.00004 -0.00073 0.72616 D126 -1.41590 0.00001 -0.00065 -0.00019 -0.00084 -1.41674 D127 -1.42024 0.00001 -0.00055 0.00001 -0.00054 -1.42078 D128 2.83040 -0.00001 -0.00066 -0.00008 -0.00074 2.82966 D129 0.68761 -0.00001 -0.00062 -0.00023 -0.00085 0.68676 D130 0.97234 0.00000 0.00141 -0.00171 -0.00030 0.97204 D131 -1.07283 -0.00002 0.00147 -0.00180 -0.00034 -1.07317 D132 3.08543 0.00001 0.00145 -0.00164 -0.00019 3.08524 D133 1.55891 -0.00000 0.00008 0.00033 0.00041 1.55932 D134 -0.51874 0.00001 0.00014 0.00064 0.00078 -0.51796 D135 -2.58994 -0.00001 0.00020 0.00022 0.00042 -2.58951 D136 -2.72209 0.00001 0.00002 0.00047 0.00050 -2.72159 D137 1.48345 0.00002 0.00008 0.00078 0.00087 1.48431 D138 -0.58774 0.00000 0.00014 0.00037 0.00051 -0.58723 D139 -0.57412 0.00001 0.00010 0.00050 0.00060 -0.57352 D140 -2.65177 0.00002 0.00016 0.00081 0.00097 -2.65081 D141 1.56022 0.00000 0.00022 0.00039 0.00061 1.56083 D142 -0.60084 -0.00001 -0.00142 -0.00011 -0.00153 -0.60238 D143 -2.51166 -0.00002 -0.00142 -0.00022 -0.00164 -2.51329 D144 1.62103 -0.00001 -0.00150 -0.00015 -0.00164 1.61938 D145 1.87179 -0.00001 0.00122 -0.00036 0.00086 1.87265 D146 -0.25312 0.00001 0.00139 -0.00032 0.00107 -0.25205 D147 -2.31964 -0.00000 0.00134 -0.00036 0.00097 -2.31867 D148 -2.44058 0.00000 0.00134 -0.00019 0.00115 -2.43943 D149 1.71770 0.00002 0.00151 -0.00015 0.00136 1.71906 D150 -0.34882 0.00001 0.00146 -0.00020 0.00126 -0.34756 D151 -0.25433 0.00000 0.00129 -0.00012 0.00117 -0.25316 D152 -2.37924 0.00003 0.00145 -0.00008 0.00138 -2.37786 D153 1.83743 0.00001 0.00140 -0.00012 0.00128 1.83871 D154 -2.95239 -0.00001 0.00118 -0.00011 0.00107 -2.95132 D155 1.39392 -0.00000 0.00108 -0.00011 0.00096 1.39488 D156 -0.79249 -0.00000 0.00114 -0.00009 0.00105 -0.79144 D157 -2.26923 -0.00002 -0.00015 0.00018 0.00003 -2.26920 D158 1.03978 -0.00001 -0.00059 0.00145 0.00087 1.04065 D159 -0.21525 -0.00003 -0.00022 0.00011 -0.00011 -0.21536 D160 3.09376 -0.00003 -0.00065 0.00138 0.00073 3.09449 D161 1.86269 0.00001 -0.00023 0.00026 0.00003 1.86272 D162 -1.11148 0.00001 -0.00066 0.00153 0.00087 -1.11061 D163 0.19097 -0.00002 -0.00054 -0.00075 -0.00129 0.18968 D164 -1.92566 0.00001 -0.00055 -0.00048 -0.00103 -1.92669 D165 2.28062 -0.00003 -0.00059 -0.00048 -0.00107 2.27955 D166 -1.20497 -0.00001 0.00099 -0.00266 -0.00168 -1.20665 D167 1.78923 -0.00001 -0.00065 -0.00426 -0.00492 1.78431 D168 0.89493 -0.00000 0.00089 -0.00258 -0.00168 0.89324 D169 -2.39406 -0.00000 -0.00074 -0.00418 -0.00492 -2.39898 D170 2.96979 -0.00001 0.00097 -0.00264 -0.00167 2.96812 D171 -0.31920 -0.00001 -0.00067 -0.00424 -0.00491 -0.32411 D172 -0.21384 -0.00002 -0.00175 0.00059 -0.00116 -0.21500 D173 -2.41524 -0.00001 -0.00167 0.00057 -0.00110 -2.41634 D174 1.83215 -0.00001 -0.00178 0.00063 -0.00115 1.83101 D175 0.00951 -0.00006 -0.00022 -0.00102 -0.00124 0.00827 D176 -3.10887 0.00001 0.00061 -0.00151 -0.00090 -3.10977 D177 -3.14014 -0.00005 -0.00010 -0.00095 -0.00105 -3.14119 D178 0.02467 0.00001 0.00073 -0.00144 -0.00071 0.02396 D179 2.97310 0.00005 -0.00084 0.00185 0.00100 2.97410 D180 0.33579 0.00001 0.00359 -0.00464 -0.00103 0.33476 D181 -0.19099 -0.00001 -0.00164 0.00233 0.00067 -0.19032 D182 -2.82831 -0.00005 0.00279 -0.00416 -0.00136 -2.82966 D183 -3.02219 -0.00009 0.00370 -0.00256 0.00114 -3.02106 D184 0.99383 -0.00022 0.00325 -0.00254 0.00071 0.99454 D185 -0.87419 -0.00017 0.00350 -0.00298 0.00052 -0.87368 D186 0.76010 0.00002 0.00472 0.00513 0.00984 0.76994 D187 -1.49962 0.00006 0.00483 0.00579 0.01063 -1.48899 D188 2.91408 0.00011 0.00514 0.00505 0.01020 2.92427 D189 2.44486 -0.00000 -0.00056 0.00414 0.00358 2.44844 D190 0.21041 -0.00008 -0.00094 0.00398 0.00304 0.21344 D191 -2.01605 0.00000 -0.00072 0.00406 0.00334 -2.01271 D192 2.99216 0.00017 0.00234 0.00118 0.00353 2.99568 D193 0.71510 0.00012 0.00238 0.00110 0.00348 0.71858 D194 -1.51488 -0.00012 0.00186 0.00059 0.00245 -1.51242 D195 2.93919 -0.00005 -0.00174 -0.00000 -0.00174 2.93745 D196 -1.20481 -0.00008 -0.00188 0.00016 -0.00172 -1.20653 D197 1.04794 -0.00007 -0.00195 0.00037 -0.00158 1.04636 D198 -2.40433 0.00001 0.00120 -0.00254 -0.00134 -2.40567 D199 -0.20564 -0.00010 0.00087 -0.00231 -0.00144 -0.20708 D200 2.04510 -0.00015 0.00063 -0.00233 -0.00170 2.04340 Item Value Threshold Converged? Maximum Force 0.000401 0.002500 YES RMS Force 0.000054 0.001667 YES Maximum Displacement 0.022598 0.010000 NO RMS Displacement 0.004995 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H29N7O14P2)] Deg. of freedom 213 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.574876 4.273873 -0.344364 2 6 0 -3.132043 1.708929 0.416881 3 6 0 8.140469 1.604120 -1.287262 4 6 0 7.054264 0.937717 -2.100607 5 6 0 5.932039 0.442845 -1.564970 6 6 0 6.631897 1.026463 0.632660 7 6 0 -3.148608 -2.240154 -0.294316 8 6 0 2.230564 -2.111913 -1.572686 9 6 0 -4.017039 3.546659 -0.181975 10 6 0 -4.356721 4.849284 -0.601251 11 6 0 -5.088828 2.700946 0.119923 12 6 0 -4.472059 -1.782568 0.281316 13 6 0 2.575237 -1.070027 -0.530147 14 6 0 -5.436134 -1.219222 -0.773017 15 6 0 2.368256 0.375818 -1.019776 16 6 0 -6.262982 -0.220131 0.063140 17 6 0 3.205739 1.139876 0.024332 18 6 0 -5.201971 0.322941 1.029731 19 6 0 4.364748 0.139822 0.342666 20 6 0 7.797267 1.551818 0.192493 21 6 0 8.717091 2.060659 1.239280 22 7 0 -3.414725 5.757952 -0.965884 23 7 0 9.903372 2.595328 0.781369 24 7 0 -5.654828 5.196538 -0.668001 25 7 0 -6.392860 3.010578 0.053883 26 7 0 -2.804277 2.912394 0.009608 27 7 0 -4.505030 1.501220 0.488695 28 7 0 5.670061 0.483023 -0.187630 29 8 0 -6.227019 -2.277428 -1.303842 30 8 0 1.036240 0.764206 -1.169130 31 8 0 -7.217526 -0.930069 0.828018 32 8 0 2.361005 1.311352 1.153829 33 8 0 -0.936896 -2.238009 2.810852 34 8 0 0.639594 -5.390624 -0.235149 35 8 0 8.477127 2.000573 2.445287 36 8 0 -0.679692 -0.762500 0.709124 37 8 0 -0.544729 -3.514467 -1.675675 38 8 0 -4.259971 -0.717291 1.220094 39 8 0 3.963229 -1.126590 -0.184780 40 8 0 -2.334256 -2.796962 0.771746 41 8 0 1.972361 -3.415811 -0.972458 42 8 0 0.165173 -3.247241 0.833375 43 15 0 -0.961915 -2.119548 1.218363 44 15 0 0.469691 -3.851637 -0.654230 45 1 0 -7.609379 4.603979 -0.415864 46 1 0 -2.432481 0.926308 0.677250 47 1 0 9.108707 1.110629 -1.478938 48 1 0 8.280490 2.647100 -1.630709 49 1 0 7.201187 0.838722 -3.172154 50 1 0 5.178940 -0.064329 -2.154279 51 1 0 6.430239 1.008914 1.698999 52 1 0 -3.299879 -3.040473 -1.021620 53 1 0 -2.615124 -1.414842 -0.770375 54 1 0 3.068109 -2.266488 -2.256205 55 1 0 1.346649 -1.792467 -2.132517 56 1 0 -4.959473 -2.618267 0.798343 57 1 0 1.956617 -1.224082 0.362588 58 1 0 -4.885215 -0.698643 -1.567416 59 1 0 2.838473 0.494057 -2.004413 60 1 0 -6.728598 0.579513 -0.523832 61 1 0 3.587744 2.098664 -0.345270 62 1 0 -5.650277 0.583147 1.992849 63 1 0 4.476476 0.076558 1.432407 64 1 0 -3.708198 6.718404 -1.069135 65 1 0 -2.450205 5.569527 -0.735079 66 1 0 10.460275 3.076186 1.474464 67 1 0 10.008271 2.895311 -0.176479 68 1 0 -6.594422 -1.987420 -2.153416 69 1 0 0.576901 0.621069 -0.320250 70 1 0 -7.489899 -1.685847 0.275928 71 1 0 2.779329 1.932681 1.768276 72 1 0 -1.017656 -3.151061 3.134878 73 1 0 0.638790 -5.967963 -1.016940 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0938027 0.0316801 0.0255560 726 basis functions, 1396 primitive gaussians, 726 cartesian basis functions 173 alpha electrons 173 beta electrons nuclear repulsion energy 6165.5454967588 Hartrees. NAtoms= 73 NActive= 73 NUniq= 73 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 1.94D+04 ExpMxC= 2.91D+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) = -2936.90490856 A.U. after 9 cycles Convg = 0.6717D-08 -V/T = 2.0078 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000266920 RMS 0.000032019 Step number 75 out of a maximum of 421 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.62D+00 RLast= 2.69D-02 DXMaxT set to 9.41D-01 Eigenvalues --- 0.00059 0.00162 0.00194 0.00282 0.00360 Eigenvalues --- 0.00424 0.00433 0.00510 0.00593 0.00646 Eigenvalues --- 0.00784 0.00913 0.00951 0.01026 0.01207 Eigenvalues --- 0.01341 0.01450 0.01615 0.01709 0.01840 Eigenvalues --- 0.01978 0.02118 0.02132 0.02196 0.02241 Eigenvalues --- 0.02276 0.02318 0.02363 0.02407 0.02452 Eigenvalues --- 0.02584 0.02637 0.02662 0.02718 0.02856 Eigenvalues --- 0.03016 0.03143 0.03222 0.03259 0.03348 Eigenvalues --- 0.03647 0.03751 0.03811 0.04067 0.04234 Eigenvalues --- 0.04393 0.04487 0.04609 0.04890 0.05056 Eigenvalues --- 0.05072 0.05133 0.05329 0.05380 0.05595 Eigenvalues --- 0.05626 0.05663 0.05761 0.05870 0.05933 Eigenvalues --- 0.05961 0.06078 0.06314 0.06374 0.06530 Eigenvalues --- 0.07100 0.07120 0.07140 0.07342 0.07661 Eigenvalues --- 0.07960 0.08400 0.08528 0.09035 0.09977 Eigenvalues --- 0.10109 0.10334 0.11129 0.11983 0.12063 Eigenvalues --- 0.13045 0.13603 0.13637 0.14236 0.14660 Eigenvalues --- 0.15034 0.15473 0.15495 0.15827 0.15941 Eigenvalues --- 0.15969 0.15979 0.15998 0.15999 0.16002 Eigenvalues --- 0.16013 0.16026 0.16048 0.16074 0.16118 Eigenvalues --- 0.16174 0.16309 0.16628 0.16794 0.17359 Eigenvalues --- 0.17666 0.18142 0.18484 0.19320 0.19608 Eigenvalues --- 0.19997 0.20568 0.20813 0.21524 0.21978 Eigenvalues --- 0.22632 0.23137 0.23284 0.23460 0.23529 Eigenvalues --- 0.23879 0.23938 0.24693 0.24882 0.24960 Eigenvalues --- 0.24997 0.25023 0.25101 0.25196 0.25653 Eigenvalues --- 0.25762 0.26052 0.26978 0.27382 0.27410 Eigenvalues --- 0.27975 0.28188 0.28660 0.28853 0.30057 Eigenvalues --- 0.30905 0.31897 0.33888 0.33992 0.34065 Eigenvalues --- 0.34195 0.34209 0.34233 0.34266 0.34296 Eigenvalues --- 0.34309 0.34357 0.34426 0.34502 0.34506 Eigenvalues --- 0.34647 0.34764 0.35409 0.37158 0.37601 Eigenvalues --- 0.38453 0.38737 0.39620 0.40271 0.40666 Eigenvalues --- 0.41012 0.41452 0.41801 0.42383 0.43254 Eigenvalues --- 0.43378 0.44127 0.44529 0.48368 0.48402 Eigenvalues --- 0.49206 0.49529 0.50035 0.50481 0.50924 Eigenvalues --- 0.51107 0.51228 0.51437 0.51564 0.52184 Eigenvalues --- 0.52855 0.53175 0.53623 0.54858 0.55350 Eigenvalues --- 0.55676 0.55790 0.56851 0.57160 0.57396 Eigenvalues --- 0.60941 0.61139 0.61155 0.63271 0.64681 Eigenvalues --- 0.66566 0.70700 0.76848 0.78401 0.78549 Eigenvalues --- 0.90626 0.93910 0.95184 0.96208 0.98250 Eigenvalues --- 0.99421 1.00077 1.198651000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.260 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 2.33867 -1.19338 -0.18508 -0.11551 0.25748 DIIS coeff's: 0.02789 -0.28823 0.09330 0.06486 Cosine: 0.560 > 0.500 Length: 1.620 GDIIS step was calculated using 9 of the last 24 vectors. Iteration 1 RMS(Cart)= 0.00563491 RMS(Int)= 0.00001160 Iteration 2 RMS(Cart)= 0.00002144 RMS(Int)= 0.00000817 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000817 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.53712 -0.00001 -0.00001 -0.00003 -0.00004 2.53708 R2 2.52662 0.00000 0.00002 0.00000 0.00003 2.52665 R3 2.05649 0.00000 -0.00000 0.00002 0.00002 2.05650 R4 2.47953 -0.00001 0.00000 -0.00002 -0.00002 2.47950 R5 2.62760 0.00001 -0.00018 0.00010 -0.00008 2.62752 R6 2.04377 -0.00001 -0.00004 0.00001 -0.00003 2.04373 R7 2.85684 0.00001 0.00008 0.00001 0.00010 2.85694 R8 2.87226 0.00001 0.00002 0.00004 0.00007 2.87232 R9 2.08535 0.00000 0.00002 0.00005 0.00007 2.08542 R10 2.09186 -0.00000 -0.00001 -0.00006 -0.00007 2.09178 R11 2.52912 -0.00001 0.00001 -0.00002 -0.00000 2.52912 R12 2.05242 -0.00000 -0.00000 0.00001 0.00001 2.05243 R13 2.65055 -0.00004 -0.00012 -0.00002 -0.00015 2.65040 R14 2.04551 0.00000 0.00001 0.00002 0.00003 2.04554 R15 2.55486 0.00002 0.00010 -0.00002 0.00009 2.55495 R16 2.60023 -0.00004 -0.00023 0.00003 -0.00021 2.60002 R17 2.05107 0.00000 0.00001 0.00001 0.00002 2.05110 R18 2.86109 0.00001 -0.00026 0.00014 -0.00011 2.86097 R19 2.74479 -0.00009 -0.00012 -0.00018 -0.00030 2.74449 R20 2.06349 0.00000 0.00000 0.00001 0.00001 2.06351 R21 2.06351 -0.00000 0.00001 -0.00004 -0.00002 2.06348 R22 2.86043 -0.00003 -0.00011 -0.00004 -0.00015 2.86029 R23 2.75608 -0.00002 -0.00030 0.00006 -0.00023 2.75585 R24 2.06368 0.00000 0.00002 -0.00001 0.00000 2.06368 R25 2.06730 0.00000 0.00002 0.00001 0.00003 2.06732 R26 2.66445 0.00000 0.00002 0.00001 0.00003 2.66448 R27 2.64231 0.00000 0.00001 -0.00001 -0.00000 2.64231 R28 2.61151 0.00001 0.00004 0.00004 0.00008 2.61159 R29 2.56752 -0.00004 -0.00001 -0.00010 -0.00011 2.56741 R30 2.54245 0.00001 0.00002 0.00003 0.00005 2.54250 R31 2.53585 -0.00000 -0.00003 -0.00001 -0.00005 2.53580 R32 2.61586 -0.00002 -0.00003 0.00000 -0.00003 2.61583 R33 2.90208 0.00001 -0.00000 0.00002 0.00001 2.90209 R34 2.71299 -0.00003 -0.00023 -0.00015 -0.00039 2.71260 R35 2.07292 0.00000 0.00005 0.00002 0.00008 2.07300 R36 2.91107 0.00001 -0.00000 -0.00009 -0.00009 2.91097 R37 2.70501 0.00003 0.00014 0.00005 0.00018 2.70520 R38 2.07302 0.00002 -0.00000 0.00001 0.00000 2.07303 R39 2.91595 0.00003 0.00000 0.00012 0.00012 2.91607 R40 2.69050 -0.00003 0.00007 -0.00010 -0.00003 2.69047 R41 2.07490 0.00002 0.00000 0.00003 0.00003 2.07494 R42 2.91246 0.00001 0.00019 0.00003 0.00022 2.91268 R43 2.63711 0.00000 0.00006 0.00007 0.00013 2.63724 R44 2.07405 0.00002 0.00006 0.00003 0.00009 2.07414 R45 2.89996 -0.00003 -0.00004 -0.00009 -0.00013 2.89983 R46 2.67261 -0.00003 -0.00018 -0.00007 -0.00024 2.67237 R47 2.07075 0.00001 0.00001 0.00004 0.00005 2.07080 R48 2.95471 -0.00001 0.00019 -0.00016 0.00003 2.95475 R49 2.68497 -0.00003 -0.00027 -0.00004 -0.00031 2.68466 R50 2.07165 0.00001 0.00003 0.00003 0.00006 2.07171 R51 2.78168 -0.00003 0.00005 -0.00013 -0.00008 2.78160 R52 2.67627 0.00003 0.00011 0.00011 0.00021 2.67649 R53 2.06688 0.00000 0.00001 0.00000 0.00001 2.06689 R54 2.74033 0.00001 0.00005 0.00010 0.00014 2.74047 R55 2.70120 -0.00001 -0.00020 0.00003 -0.00017 2.70102 R56 2.07356 0.00001 0.00005 0.00001 0.00006 2.07362 R57 2.80340 -0.00005 -0.00016 0.00002 -0.00014 2.80326 R58 2.60674 0.00003 0.00014 -0.00021 -0.00007 2.60666 R59 2.32647 0.00002 0.00000 0.00003 0.00004 2.32651 R60 1.90783 -0.00001 0.00001 -0.00002 -0.00001 1.90783 R61 1.90766 -0.00001 0.00001 -0.00002 -0.00001 1.90766 R62 1.91016 -0.00000 -0.00000 -0.00007 -0.00007 1.91010 R63 1.90709 -0.00000 -0.00001 -0.00010 -0.00010 1.90699 R64 1.83300 -0.00000 -0.00004 0.00000 -0.00003 1.83296 R65 1.84389 -0.00001 -0.00007 -0.00001 -0.00008 1.84381 R66 1.84206 0.00000 -0.00001 -0.00000 -0.00001 1.84205 R67 1.83078 0.00000 0.00001 0.00001 0.00002 1.83080 R68 3.01805 -0.00009 -0.00039 -0.00002 -0.00041 3.01765 R69 1.83720 0.00001 0.00001 0.00002 0.00003 1.83723 R70 3.03121 0.00011 0.00028 0.00017 0.00045 3.03166 R71 1.83655 0.00001 0.00008 0.00001 0.00009 1.83665 R72 2.79050 -0.00005 -0.00003 0.00000 -0.00003 2.79047 R73 2.79404 0.00003 0.00020 -0.00000 0.00019 2.79423 R74 3.01272 -0.00006 -0.00021 0.00003 -0.00018 3.01254 R75 3.01720 -0.00009 -0.00011 -0.00002 -0.00013 3.01706 R76 3.09952 0.00027 0.00047 0.00032 0.00078 3.10030 R77 3.08841 -0.00009 -0.00041 0.00005 -0.00036 3.08806 A1 2.24957 0.00000 -0.00001 0.00005 0.00004 2.24961 A2 2.01212 -0.00000 -0.00000 -0.00002 -0.00002 2.01210 A3 2.02149 -0.00000 0.00002 -0.00003 -0.00001 2.02148 A4 1.98199 0.00000 0.00006 -0.00006 -0.00001 1.98198 A5 2.18568 0.00002 0.00011 0.00011 0.00022 2.18590 A6 2.11551 -0.00002 -0.00017 -0.00004 -0.00021 2.11530 A7 1.92450 -0.00000 -0.00006 0.00006 0.00001 1.92452 A8 1.91754 -0.00000 -0.00004 -0.00011 -0.00016 1.91738 A9 1.91696 -0.00000 0.00007 -0.00003 0.00004 1.91700 A10 1.93033 0.00000 0.00013 0.00007 0.00020 1.93053 A11 1.94233 -0.00000 -0.00013 -0.00007 -0.00020 1.94212 A12 1.83017 0.00000 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-0.00132 1.78299 D168 0.89324 -0.00000 -0.00142 0.00097 -0.00044 0.89280 D169 -2.39898 -0.00000 -0.00142 0.00001 -0.00141 -2.40040 D170 2.96812 -0.00001 -0.00137 0.00101 -0.00036 2.96776 D171 -0.32411 -0.00000 -0.00138 0.00005 -0.00134 -0.32544 D172 -0.21500 -0.00001 -0.00191 0.00031 -0.00159 -0.21660 D173 -2.41634 0.00000 -0.00189 0.00056 -0.00133 -2.41767 D174 1.83101 -0.00000 -0.00202 0.00054 -0.00148 1.82953 D175 0.00827 -0.00004 -0.00214 -0.00086 -0.00300 0.00527 D176 -3.10977 0.00000 -0.00094 -0.00194 -0.00287 -3.11264 D177 -3.14119 -0.00003 -0.00177 -0.00085 -0.00262 3.13937 D178 0.02396 0.00000 -0.00056 -0.00193 -0.00249 0.02146 D179 2.97410 0.00003 0.00147 0.00089 0.00237 2.97647 D180 0.33476 0.00001 -0.00082 -0.00368 -0.00451 0.33026 D181 -0.19032 -0.00001 0.00031 0.00193 0.00225 -0.18807 D182 -2.82966 -0.00003 -0.00198 -0.00264 -0.00463 -2.83429 D183 -3.02106 -0.00013 -0.00598 -0.00471 -0.01070 -3.03175 D184 0.99454 -0.00018 -0.00636 -0.00490 -0.01126 0.98327 D185 -0.87368 -0.00017 -0.00649 -0.00481 -0.01129 -0.88497 D186 0.76994 0.00004 -0.00835 0.00753 -0.00084 0.76909 D187 -1.48899 0.00007 -0.00734 0.00781 0.00049 -1.48850 D188 2.92427 0.00008 -0.00801 0.00760 -0.00041 2.92386 D189 2.44844 -0.00003 0.00102 -0.00110 -0.00008 2.44836 D190 0.21344 -0.00005 0.00061 -0.00114 -0.00053 0.21291 D191 -2.01271 -0.00002 0.00113 -0.00106 0.00008 -2.01263 D192 2.99568 0.00007 0.00368 0.00048 0.00416 2.99984 D193 0.71858 0.00006 0.00454 0.00033 0.00486 0.72344 D194 -1.51242 -0.00004 0.00334 0.00050 0.00383 -1.50859 D195 2.93745 -0.00003 0.00000 -0.00014 -0.00014 2.93731 D196 -1.20653 -0.00005 0.00009 -0.00012 -0.00003 -1.20656 D197 1.04636 -0.00003 0.00006 0.00004 0.00010 1.04646 D198 -2.40567 -0.00004 -0.00387 -0.00060 -0.00447 -2.41014 D199 -0.20708 -0.00007 -0.00422 -0.00017 -0.00440 -0.21148 D200 2.04340 -0.00008 -0.00387 -0.00044 -0.00431 2.03908 Item Value Threshold Converged? Maximum Force 0.000267 0.002500 YES RMS Force 0.000032 0.001667 YES Maximum Displacement 0.035563 0.010000 NO RMS Displacement 0.005644 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H29N7O14P2)] Deg. of freedom 213 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.580379 4.268046 -0.342706 2 6 0 -3.133432 1.708365 0.417182 3 6 0 8.142828 1.599463 -1.286405 4 6 0 7.056186 0.934545 -2.100482 5 6 0 5.932451 0.442202 -1.565688 6 6 0 6.630708 1.026580 0.632182 7 6 0 -3.145669 -2.243794 -0.293819 8 6 0 2.224828 -2.104624 -1.574834 9 6 0 -4.021313 3.544990 -0.180903 10 6 0 -4.363159 4.847419 -0.599076 11 6 0 -5.091755 2.697316 0.120269 12 6 0 -4.469364 -1.785864 0.280820 13 6 0 2.571016 -1.062937 -0.532711 14 6 0 -5.433101 -1.223271 -0.774234 15 6 0 2.367064 0.383053 -1.023030 16 6 0 -6.261453 -0.225090 0.061641 17 6 0 3.206248 1.146273 0.020494 18 6 0 -5.201538 0.318974 1.028770 19 6 0 4.362535 0.143535 0.340367 20 6 0 7.797571 1.549547 0.192991 21 6 0 8.716439 2.058585 1.240414 22 7 0 -3.422809 5.757934 -0.963129 23 7 0 9.905609 2.587861 0.783851 24 7 0 -5.661882 5.192519 -0.665499 25 7 0 -6.396306 3.004697 0.054474 26 7 0 -2.807535 2.912578 0.010663 27 7 0 -4.506057 1.498273 0.488197 28 7 0 5.669216 0.483717 -0.188708 29 8 0 -6.222642 -2.282028 -1.305915 30 8 0 1.035862 0.774492 -1.172306 31 8 0 -7.215760 -0.935811 0.825848 32 8 0 2.361790 1.322207 1.149302 33 8 0 -0.934837 -2.232263 2.811181 34 8 0 0.650964 -5.388453 -0.228125 35 8 0 8.473385 2.002990 2.446037 36 8 0 -0.677415 -0.761656 0.706015 37 8 0 -0.545492 -3.521291 -1.670973 38 8 0 -4.257873 -0.719976 1.218725 39 8 0 3.959037 -1.121981 -0.187475 40 8 0 -2.330911 -2.797183 0.773500 41 8 0 1.972374 -3.409750 -0.975131 42 8 0 0.169189 -3.245222 0.836220 43 15 0 -0.959329 -2.117479 1.218630 44 15 0 0.472719 -3.851136 -0.650762 45 1 0 -7.615430 4.596531 -0.413882 46 1 0 -2.432847 0.926630 0.677394 47 1 0 9.110205 1.103601 -1.476505 48 1 0 8.285474 2.641795 -1.630613 49 1 0 7.204076 0.834499 -3.171803 50 1 0 5.178782 -0.063750 -2.155350 51 1 0 6.427470 1.010986 1.698264 52 1 0 -3.296605 -3.046081 -1.019031 53 1 0 -2.612337 -1.419636 -0.772014 54 1 0 3.060255 -2.256522 -2.261541 55 1 0 1.338274 -1.786640 -2.131342 56 1 0 -4.956889 -2.621535 0.797878 57 1 0 1.952060 -1.215413 0.360065 58 1 0 -4.882062 -0.701897 -1.568052 59 1 0 2.837756 0.499758 -2.007677 60 1 0 -6.727323 0.574233 -0.525616 61 1 0 3.591179 2.103287 -0.350758 62 1 0 -5.650565 0.578176 1.991828 63 1 0 4.472788 0.080195 1.430286 64 1 0 -3.717911 6.718002 -1.065264 65 1 0 -2.457931 5.570960 -0.732660 66 1 0 10.463976 3.067340 1.476673 67 1 0 10.016220 2.881236 -0.175342 68 1 0 -6.588811 -1.992494 -2.156161 69 1 0 0.575942 0.630763 -0.323889 70 1 0 -7.488081 -1.691011 0.272953 71 1 0 2.782497 1.942224 1.763459 72 1 0 -1.024892 -3.143653 3.137475 73 1 0 0.650566 -5.967896 -1.008420 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0938658 0.0316776 0.0255586 726 basis functions, 1396 primitive gaussians, 726 cartesian basis functions 173 alpha electrons 173 beta electrons nuclear repulsion energy 6165.7777535480 Hartrees. NAtoms= 73 NActive= 73 NUniq= 73 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 1.94D+04 ExpMxC= 2.91D+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) = -2936.90491618 A.U. after 10 cycles Convg = 0.2935D-08 -V/T = 2.0078 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000174536 RMS 0.000023837 Step number 76 out of a maximum of 421 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.69D+00 RLast= 3.29D-02 DXMaxT set to 9.41D-01 Eigenvalues --- 0.00056 0.00163 0.00201 0.00285 0.00355 Eigenvalues --- 0.00385 0.00439 0.00475 0.00528 0.00593 Eigenvalues --- 0.00702 0.00889 0.00924 0.00997 0.01212 Eigenvalues --- 0.01293 0.01437 0.01571 0.01643 0.01840 Eigenvalues --- 0.01964 0.01996 0.02120 0.02197 0.02240 Eigenvalues --- 0.02280 0.02327 0.02368 0.02407 0.02442 Eigenvalues --- 0.02500 0.02616 0.02651 0.02718 0.02862 Eigenvalues --- 0.03009 0.03053 0.03163 0.03265 0.03321 Eigenvalues --- 0.03647 0.03728 0.03810 0.04048 0.04272 Eigenvalues --- 0.04398 0.04481 0.04609 0.04901 0.05061 Eigenvalues --- 0.05083 0.05140 0.05330 0.05382 0.05594 Eigenvalues --- 0.05626 0.05667 0.05765 0.05868 0.05941 Eigenvalues --- 0.05974 0.06079 0.06319 0.06370 0.06583 Eigenvalues --- 0.07102 0.07138 0.07147 0.07396 0.07666 Eigenvalues --- 0.07998 0.08399 0.08533 0.09078 0.09977 Eigenvalues --- 0.10109 0.10334 0.11131 0.11987 0.12061 Eigenvalues --- 0.13042 0.13627 0.13732 0.14568 0.14693 Eigenvalues --- 0.15019 0.15469 0.15521 0.15825 0.15938 Eigenvalues --- 0.15971 0.15980 0.15999 0.15999 0.16002 Eigenvalues --- 0.16013 0.16027 0.16049 0.16088 0.16142 Eigenvalues --- 0.16179 0.16304 0.16648 0.16828 0.17366 Eigenvalues --- 0.17674 0.18149 0.18494 0.19375 0.19853 Eigenvalues --- 0.20071 0.20639 0.20935 0.21636 0.21981 Eigenvalues --- 0.22665 0.23262 0.23329 0.23462 0.23531 Eigenvalues --- 0.23880 0.23976 0.24669 0.24883 0.24979 Eigenvalues --- 0.24995 0.25021 0.25138 0.25202 0.25656 Eigenvalues --- 0.25765 0.25983 0.26839 0.27370 0.27426 Eigenvalues --- 0.27998 0.28178 0.28691 0.29279 0.30491 Eigenvalues --- 0.31318 0.32648 0.33891 0.33971 0.34092 Eigenvalues --- 0.34194 0.34200 0.34232 0.34293 0.34302 Eigenvalues --- 0.34319 0.34358 0.34411 0.34499 0.34514 Eigenvalues --- 0.34653 0.34921 0.36146 0.37306 0.37583 Eigenvalues --- 0.38444 0.38824 0.39595 0.40292 0.40673 Eigenvalues --- 0.41141 0.41439 0.41816 0.42554 0.43257 Eigenvalues --- 0.43638 0.44139 0.44539 0.48383 0.48404 Eigenvalues --- 0.49201 0.49569 0.50154 0.50731 0.50931 Eigenvalues --- 0.51110 0.51236 0.51437 0.51577 0.52213 Eigenvalues --- 0.52896 0.53178 0.53684 0.55323 0.55458 Eigenvalues --- 0.55712 0.55843 0.56867 0.57188 0.57795 Eigenvalues --- 0.60961 0.61141 0.61155 0.63272 0.64745 Eigenvalues --- 0.66609 0.70955 0.76914 0.78518 0.78559 Eigenvalues --- 0.90949 0.94145 0.95176 0.96234 0.98994 Eigenvalues --- 0.99586 1.00171 1.204521000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.223 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 2.12575 -1.03669 -0.07289 -0.18451 0.29388 DIIS coeff's: 0.04541 -0.33760 -0.00465 0.17130 Cosine: 0.600 > 0.500 Length: 1.471 GDIIS step was calculated using 9 of the last 25 vectors. Iteration 1 RMS(Cart)= 0.00626289 RMS(Int)= 0.00002762 Iteration 2 RMS(Cart)= 0.00003459 RMS(Int)= 0.00001066 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001066 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.53708 -0.00001 -0.00003 0.00001 -0.00003 2.53706 R2 2.52665 0.00000 0.00003 -0.00002 0.00002 2.52666 R3 2.05650 -0.00000 0.00002 -0.00001 0.00001 2.05651 R4 2.47950 -0.00001 0.00001 -0.00003 -0.00003 2.47948 R5 2.62752 0.00003 -0.00017 0.00007 -0.00010 2.62742 R6 2.04373 -0.00001 -0.00003 -0.00000 -0.00004 2.04370 R7 2.85694 -0.00001 0.00008 0.00001 0.00009 2.85704 R8 2.87232 0.00000 0.00004 -0.00001 0.00004 2.87236 R9 2.08542 0.00000 0.00010 0.00004 0.00014 2.08556 R10 2.09178 0.00000 -0.00009 -0.00003 -0.00012 2.09166 R11 2.52912 0.00000 -0.00000 0.00003 0.00003 2.52915 R12 2.05243 -0.00001 0.00002 -0.00003 -0.00001 2.05242 R13 2.65040 0.00001 -0.00019 -0.00003 -0.00024 2.65016 R14 2.04554 -0.00001 -0.00000 -0.00004 -0.00004 2.04550 R15 2.55495 -0.00001 0.00008 -0.00004 0.00004 2.55499 R16 2.60002 0.00004 -0.00021 0.00004 -0.00019 2.59983 R17 2.05110 -0.00001 0.00003 -0.00003 0.00001 2.05110 R18 2.86097 0.00005 -0.00021 0.00020 -0.00001 2.86096 R19 2.74449 0.00003 -0.00025 -0.00007 -0.00031 2.74418 R20 2.06351 -0.00001 0.00002 -0.00002 0.00000 2.06351 R21 2.06348 0.00001 -0.00001 0.00001 -0.00000 2.06348 R22 2.86029 -0.00006 -0.00000 -0.00015 -0.00015 2.86013 R23 2.75585 -0.00005 -0.00016 -0.00014 -0.00030 2.75555 R24 2.06368 0.00001 -0.00001 0.00004 0.00002 2.06370 R25 2.06732 -0.00000 -0.00001 0.00001 0.00000 2.06732 R26 2.66448 -0.00000 0.00006 -0.00002 0.00004 2.66452 R27 2.64231 0.00001 -0.00002 -0.00001 -0.00003 2.64228 R28 2.61159 -0.00001 0.00005 0.00000 0.00006 2.61164 R29 2.56741 0.00001 -0.00020 -0.00012 -0.00031 2.56709 R30 2.54250 -0.00000 0.00005 0.00003 0.00008 2.54258 R31 2.53580 0.00002 -0.00002 0.00001 -0.00002 2.53578 R32 2.61583 0.00001 0.00001 -0.00001 -0.00000 2.61583 R33 2.90209 -0.00000 0.00004 -0.00005 -0.00001 2.90208 R34 2.71260 0.00004 -0.00031 0.00001 -0.00029 2.71231 R35 2.07300 -0.00001 0.00008 0.00000 0.00008 2.07308 R36 2.91097 -0.00001 -0.00008 -0.00004 -0.00012 2.91086 R37 2.70520 -0.00002 0.00038 -0.00009 0.00030 2.70550 R38 2.07303 -0.00000 -0.00002 0.00002 -0.00000 2.07302 R39 2.91607 0.00001 0.00006 0.00006 0.00012 2.91620 R40 2.69047 -0.00003 0.00003 -0.00001 0.00002 2.69049 R41 2.07494 0.00000 0.00001 -0.00002 -0.00001 2.07493 R42 2.91268 0.00000 0.00013 0.00009 0.00022 2.91290 R43 2.63724 -0.00001 0.00010 -0.00001 0.00009 2.63733 R44 2.07414 -0.00002 0.00012 -0.00007 0.00005 2.07419 R45 2.89983 0.00003 -0.00004 0.00007 0.00004 2.89986 R46 2.67237 0.00005 -0.00027 0.00002 -0.00025 2.67212 R47 2.07080 -0.00000 0.00001 0.00003 0.00005 2.07085 R48 2.95475 -0.00000 -0.00004 -0.00001 -0.00005 2.95470 R49 2.68466 0.00002 -0.00037 -0.00005 -0.00042 2.68423 R50 2.07171 0.00000 0.00008 0.00002 0.00009 2.07180 R51 2.78160 -0.00003 0.00006 -0.00016 -0.00010 2.78149 R52 2.67649 0.00001 0.00004 0.00002 0.00006 2.67654 R53 2.06689 0.00000 0.00001 0.00001 0.00002 2.06691 R54 2.74047 -0.00000 0.00036 0.00012 0.00049 2.74096 R55 2.70102 0.00001 -0.00038 -0.00001 -0.00040 2.70063 R56 2.07362 -0.00001 0.00008 -0.00001 0.00007 2.07369 R57 2.80326 -0.00001 -0.00007 0.00001 -0.00006 2.80320 R58 2.60666 -0.00006 -0.00034 -0.00024 -0.00058 2.60608 R59 2.32651 0.00002 0.00007 0.00005 0.00012 2.32662 R60 1.90783 -0.00000 -0.00003 -0.00005 -0.00008 1.90775 R61 1.90766 -0.00000 -0.00003 -0.00004 -0.00007 1.90758 R62 1.91010 -0.00001 -0.00013 -0.00006 -0.00019 1.90990 R63 1.90699 -0.00002 -0.00018 -0.00008 -0.00026 1.90673 R64 1.83296 0.00001 -0.00002 0.00004 0.00002 1.83298 R65 1.84381 -0.00002 -0.00007 -0.00005 -0.00012 1.84369 R66 1.84205 0.00001 0.00000 0.00000 0.00000 1.84205 R67 1.83080 0.00000 0.00003 0.00001 0.00004 1.83083 R68 3.01765 0.00003 -0.00048 0.00003 -0.00045 3.01720 R69 1.83723 0.00000 0.00002 -0.00000 0.00002 1.83724 R70 3.03166 -0.00005 0.00031 -0.00000 0.00031 3.03197 R71 1.83665 -0.00004 0.00011 -0.00008 0.00004 1.83669 R72 2.79047 -0.00003 0.00001 -0.00003 -0.00002 2.79045 R73 2.79423 -0.00006 0.00021 -0.00008 0.00013 2.79436 R74 3.01254 -0.00001 -0.00006 0.00003 -0.00003 3.01251 R75 3.01706 -0.00004 -0.00008 0.00002 -0.00006 3.01700 R76 3.10030 0.00015 0.00015 0.00024 0.00039 3.10069 R77 3.08806 0.00000 -0.00031 0.00006 -0.00025 3.08781 A1 2.24961 -0.00001 0.00003 0.00000 0.00003 2.24964 A2 2.01210 0.00000 -0.00004 0.00003 -0.00001 2.01208 A3 2.02148 0.00000 0.00001 -0.00003 -0.00002 2.02146 A4 1.98198 0.00001 0.00000 0.00003 0.00003 1.98201 A5 2.18590 -0.00001 0.00016 0.00001 0.00017 2.18607 A6 2.11530 -0.00000 -0.00017 -0.00004 -0.00020 2.11510 A7 1.92452 0.00001 -0.00002 0.00002 0.00001 1.92453 A8 1.91738 -0.00000 -0.00017 -0.00006 -0.00023 1.91715 A9 1.91700 -0.00000 0.00005 0.00000 0.00005 1.91704 A10 1.93053 -0.00000 0.00022 0.00001 0.00023 1.93076 A11 1.94212 -0.00000 -0.00021 0.00000 -0.00021 1.94192 A12 1.83028 0.00000 0.00013 0.00002 0.00015 1.83043 A13 2.15331 0.00000 0.00000 0.00002 0.00003 2.15334 A14 2.06438 -0.00000 0.00001 -0.00005 -0.00004 2.06435 A15 2.06530 0.00000 -0.00001 0.00002 0.00001 2.06531 A16 2.14006 0.00000 0.00002 0.00001 0.00001 2.14007 A17 2.13990 -0.00001 0.00010 -0.00008 0.00003 2.13993 A18 2.00202 0.00001 -0.00010 0.00007 -0.00001 2.00201 A19 2.16751 0.00000 0.00006 0.00008 0.00012 2.16763 A20 2.07856 -0.00000 -0.00018 -0.00008 -0.00024 2.07832 A21 2.03700 0.00000 0.00012 0.00000 0.00014 2.03713 A22 1.90373 0.00001 0.00006 0.00021 0.00027 1.90399 A23 1.93206 0.00005 -0.00047 0.00011 -0.00036 1.93170 A24 1.94439 -0.00007 0.00081 -0.00028 0.00053 1.94492 A25 1.86050 -0.00003 0.00016 -0.00021 -0.00005 1.86045 A26 1.91285 0.00005 -0.00049 0.00030 -0.00018 1.91266 A27 1.90838 -0.00000 -0.00010 -0.00012 -0.00022 1.90816 A28 1.95237 -0.00003 0.00004 -0.00014 -0.00010 1.95227 A29 1.93233 0.00001 -0.00048 0.00027 -0.00022 1.93211 A30 1.91299 -0.00002 0.00048 -0.00024 0.00024 1.91323 A31 1.84060 0.00002 -0.00028 0.00016 -0.00012 1.84047 A32 1.90608 0.00002 0.00024 0.00002 0.00026 1.90634 A33 1.91825 -0.00000 -0.00003 -0.00005 -0.00008 1.91817 A34 2.02447 0.00001 -0.00009 0.00003 -0.00006 2.02441 A35 2.31414 -0.00002 0.00016 -0.00012 0.00004 2.31418 A36 1.94453 0.00001 -0.00007 0.00009 0.00002 1.94455 A37 2.13025 -0.00001 0.00009 -0.00005 0.00003 2.13028 A38 2.07785 0.00001 -0.00005 -0.00001 -0.00007 2.07778 A39 2.07485 -0.00000 -0.00004 0.00007 0.00004 2.07489 A40 2.20785 -0.00003 0.00020 -0.00003 0.00017 2.20801 A41 1.83222 0.00000 0.00001 -0.00005 -0.00004 1.83218 A42 2.24311 0.00002 -0.00021 0.00009 -0.00012 2.24299 A43 1.98092 0.00002 -0.00020 0.00017 -0.00002 1.98090 A44 1.92174 -0.00003 0.00036 -0.00032 0.00004 1.92177 A45 1.91458 0.00001 -0.00034 0.00015 -0.00019 1.91439 A46 1.84348 0.00001 -0.00012 0.00007 -0.00005 1.84343 A47 1.90074 -0.00002 0.00001 -0.00006 -0.00005 1.90070 A48 1.89988 0.00000 0.00033 -0.00003 0.00030 1.90017 A49 1.97860 -0.00003 0.00011 0.00000 0.00012 1.97872 A50 1.93845 0.00001 -0.00073 0.00017 -0.00056 1.93789 A51 1.91306 0.00001 0.00038 -0.00003 0.00034 1.91341 A52 1.81714 0.00002 -0.00008 0.00013 0.00004 1.81718 A53 1.89106 0.00001 0.00019 -0.00012 0.00007 1.89113 A54 1.92312 -0.00001 0.00012 -0.00016 -0.00003 1.92308 A55 1.77389 -0.00001 0.00005 -0.00018 -0.00014 1.77375 A56 1.90937 0.00001 -0.00010 0.00014 0.00005 1.90942 A57 1.93445 -0.00000 0.00002 -0.00011 -0.00009 1.93437 A58 1.96669 -0.00001 0.00010 0.00001 0.00011 1.96680 A59 1.93249 0.00001 -0.00011 0.00016 0.00005 1.93254 A60 1.94060 -0.00000 0.00003 -0.00003 0.00000 1.94060 A61 1.74897 -0.00002 0.00028 -0.00003 0.00024 1.74921 A62 2.00825 0.00001 0.00012 0.00000 0.00013 2.00838 A63 1.90560 0.00001 -0.00009 0.00018 0.00009 1.90569 A64 2.04078 0.00001 -0.00036 0.00016 -0.00020 2.04059 A65 1.89782 0.00001 -0.00041 0.00003 -0.00038 1.89744 A66 1.85801 -0.00002 0.00041 -0.00032 0.00009 1.85811 A67 1.77211 0.00001 -0.00010 0.00002 -0.00009 1.77203 A68 1.90697 -0.00001 0.00025 -0.00008 0.00017 1.90714 A69 1.99299 -0.00000 -0.00006 -0.00008 -0.00014 1.99285 A70 1.87938 0.00000 0.00024 -0.00009 0.00015 1.87954 A71 1.95280 -0.00001 -0.00029 0.00009 -0.00020 1.95260 A72 1.94906 0.00001 -0.00002 0.00012 0.00010 1.94916 A73 1.79628 0.00001 -0.00018 0.00003 -0.00016 1.79612 A74 1.85005 -0.00001 0.00029 -0.00015 0.00014 1.85019 A75 1.97595 -0.00000 -0.00037 0.00010 -0.00027 1.97568 A76 1.93526 -0.00001 0.00043 -0.00004 0.00039 1.93565 A77 1.94921 -0.00000 -0.00025 -0.00000 -0.00024 1.94897 A78 1.94946 0.00001 0.00010 0.00006 0.00015 1.94961 A79 1.95946 0.00004 -0.00028 0.00016 -0.00012 1.95934 A80 1.85944 -0.00001 0.00010 0.00002 0.00012 1.85956 A81 1.93413 -0.00001 -0.00006 -0.00003 -0.00009 1.93405 A82 1.89880 -0.00001 -0.00022 -0.00018 -0.00040 1.89840 A83 1.90442 -0.00001 0.00018 0.00007 0.00025 1.90467 A84 1.90634 -0.00000 0.00030 -0.00006 0.00024 1.90658 A85 2.02779 0.00000 -0.00028 0.00020 -0.00007 2.02772 A86 1.85824 -0.00001 0.00018 0.00007 0.00023 1.85847 A87 1.89075 0.00001 0.00012 0.00004 0.00017 1.89091 A88 1.90427 0.00001 -0.00022 0.00015 -0.00006 1.90421 A89 1.86020 -0.00001 0.00010 -0.00038 -0.00028 1.85992 A90 1.92204 -0.00000 0.00010 -0.00009 0.00003 1.92206 A91 2.12341 -0.00000 -0.00006 -0.00002 -0.00008 2.12333 A92 2.13562 -0.00001 0.00013 0.00008 0.00021 2.13583 A93 2.02413 0.00001 -0.00006 -0.00006 -0.00013 2.02400 A94 2.01747 0.00001 0.00005 0.00009 0.00014 2.01761 A95 2.15756 -0.00001 0.00003 -0.00011 -0.00008 2.15749 A96 2.10791 0.00001 -0.00008 0.00001 -0.00007 2.10784 A97 2.05117 0.00000 0.00019 0.00030 0.00051 2.05167 A98 2.06718 0.00000 0.00025 0.00023 0.00050 2.06768 A99 2.06987 0.00000 0.00019 0.00031 0.00052 2.07040 A100 2.01682 -0.00000 0.00131 0.00049 0.00174 2.01856 A101 2.11841 -0.00000 0.00160 0.00061 0.00215 2.12056 A102 2.04098 0.00000 0.00148 0.00051 0.00193 2.04291 A103 2.06223 -0.00000 0.00006 -0.00001 0.00005 2.06228 A104 1.94426 0.00002 -0.00014 0.00002 -0.00012 1.94414 A105 1.81809 -0.00000 0.00002 -0.00006 -0.00005 1.81805 A106 1.84756 -0.00002 0.00003 0.00001 0.00004 1.84760 A107 2.22214 -0.00005 0.00042 -0.00043 -0.00001 2.22212 A108 2.20394 0.00007 -0.00058 0.00035 -0.00023 2.20371 A109 2.05588 -0.00001 0.00006 -0.00004 0.00007 2.05596 A110 2.11806 -0.00001 -0.00003 0.00014 0.00022 2.11828 A111 2.09966 0.00002 -0.00033 -0.00015 -0.00037 2.09929 A112 1.89096 0.00000 -0.00004 0.00008 0.00004 1.89100 A113 1.89157 -0.00003 -0.00002 -0.00021 -0.00023 1.89134 A114 1.84562 0.00003 -0.00010 0.00001 -0.00010 1.84552 A115 1.90163 0.00000 -0.00006 0.00002 -0.00004 1.90159 A116 1.98305 0.00002 0.00005 0.00007 0.00013 1.98317 A117 1.93880 -0.00003 0.00071 -0.00013 0.00059 1.93939 A118 1.93788 -0.00000 0.00008 -0.00012 -0.00004 1.93784 A119 1.90314 -0.00001 0.00032 -0.00009 0.00020 1.90335 A120 2.12400 0.00005 0.00012 0.00014 0.00026 2.12425 A121 2.08698 0.00004 0.00079 0.00032 0.00111 2.08809 A122 2.20774 0.00001 -0.00188 -0.00026 -0.00214 2.20560 A123 1.99246 -0.00005 0.00023 -0.00028 -0.00005 1.99240 A124 1.83487 0.00001 -0.00038 0.00010 -0.00028 1.83459 A125 1.74416 0.00003 0.00035 0.00004 0.00040 1.74456 A126 2.04745 0.00005 0.00031 0.00046 0.00077 2.04822 A127 2.00304 0.00001 -0.00066 0.00007 -0.00059 2.00245 A128 1.80663 -0.00004 0.00017 -0.00046 -0.00030 1.80633 A129 2.06239 -0.00003 0.00073 0.00028 0.00101 2.06340 A130 1.78655 0.00005 -0.00041 -0.00011 -0.00053 1.78602 A131 1.70745 0.00001 -0.00081 -0.00019 -0.00101 1.70644 A132 2.03193 0.00004 -0.00112 0.00015 -0.00096 2.03097 A133 2.00118 -0.00000 0.00025 -0.00027 -0.00003 2.00115 A134 1.83054 -0.00006 0.00151 0.00010 0.00160 1.83214 D1 0.00318 -0.00000 0.00004 -0.00010 -0.00007 0.00311 D2 -3.14031 0.00000 -0.00004 -0.00006 -0.00009 -3.14040 D3 0.00581 0.00000 -0.00003 0.00010 0.00007 0.00587 D4 -3.13388 -0.00000 0.00004 0.00005 0.00009 -3.13379 D5 0.01543 -0.00001 0.00031 -0.00007 0.00024 0.01568 D6 -3.13004 -0.00001 0.00000 0.00005 0.00005 -3.12999 D7 -0.02618 0.00001 -0.00053 0.00033 -0.00020 -0.02637 D8 -3.02605 -0.00001 0.00053 0.00078 0.00131 -3.02474 D9 3.11913 0.00001 -0.00023 0.00022 -0.00002 3.11911 D10 0.11925 -0.00001 0.00083 0.00066 0.00149 0.12074 D11 0.05292 -0.00000 -0.00118 -0.00108 -0.00226 0.05066 D12 -3.06751 -0.00000 -0.00132 -0.00095 -0.00226 -3.06977 D13 2.18508 -0.00000 -0.00103 -0.00108 -0.00211 2.18296 D14 -0.93535 -0.00000 -0.00117 -0.00095 -0.00212 -0.93747 D15 -2.09355 -0.00000 -0.00094 -0.00110 -0.00204 -2.09559 D16 1.06921 -0.00000 -0.00107 -0.00097 -0.00204 1.06717 D17 -0.05264 0.00000 0.00133 0.00106 0.00238 -0.05026 D18 3.08104 0.00000 0.00170 0.00094 0.00264 3.08368 D19 -2.17703 0.00000 0.00140 0.00111 0.00251 -2.17452 D20 0.95666 0.00000 0.00177 0.00099 0.00276 0.95942 D21 2.07907 0.00000 0.00123 0.00108 0.00231 2.08137 D22 -1.07044 0.00000 0.00160 0.00096 0.00256 -1.06787 D23 -0.01552 0.00000 -0.00002 0.00029 0.00028 -0.01524 D24 -3.10155 0.00000 -0.00044 0.00017 -0.00027 -3.10182 D25 3.10490 0.00000 0.00012 0.00016 0.00028 3.10518 D26 0.01887 0.00000 -0.00031 0.00004 -0.00027 0.01860 D27 -0.02821 -0.00000 0.00120 0.00063 0.00183 -0.02638 D28 2.96544 0.00000 0.00097 0.00027 0.00126 2.96670 D29 3.06187 -0.00000 0.00160 0.00074 0.00234 3.06420 D30 -0.22767 0.00000 0.00137 0.00038 0.00176 -0.22590 D31 0.01587 -0.00000 -0.00029 -0.00027 -0.00056 0.01531 D32 -3.11829 -0.00000 -0.00064 -0.00016 -0.00080 -3.11909 D33 3.14029 0.00000 0.00023 -0.00014 0.00009 3.14038 D34 0.00613 0.00000 -0.00012 -0.00003 -0.00015 0.00598 D35 0.02787 0.00000 -0.00104 -0.00064 -0.00168 0.02619 D36 -2.96741 -0.00000 -0.00088 -0.00030 -0.00117 -2.96858 D37 -3.09692 -0.00000 -0.00154 -0.00077 -0.00232 -3.09924 D38 0.19099 -0.00000 -0.00138 -0.00043 -0.00180 0.18918 D39 -3.10794 0.00001 -0.00221 0.00143 -0.00078 -3.10872 D40 1.11300 0.00001 -0.00217 0.00144 -0.00073 1.11227 D41 -0.97748 0.00002 -0.00258 0.00159 -0.00100 -0.97848 D42 -1.06614 0.00001 -0.00226 0.00136 -0.00090 -1.06704 D43 -3.12839 0.00000 -0.00222 0.00138 -0.00084 -3.12923 D44 1.06432 0.00001 -0.00263 0.00152 -0.00111 1.06321 D45 1.06139 -0.00001 -0.00216 0.00109 -0.00107 1.06032 D46 -1.00086 -0.00002 -0.00212 0.00111 -0.00101 -1.00188 D47 -3.09134 -0.00001 -0.00253 0.00125 -0.00128 -3.09262 D48 -2.01503 0.00004 -0.00041 0.00261 0.00219 -2.01284 D49 2.18143 -0.00001 0.00003 0.00248 0.00251 2.18394 D50 0.11795 -0.00001 0.00031 0.00258 0.00290 0.12085 D51 -2.79178 0.00002 -0.00514 -0.00061 -0.00575 -2.79752 D52 1.45266 0.00001 -0.00461 -0.00089 -0.00550 1.44716 D53 -0.67649 0.00001 -0.00454 -0.00078 -0.00532 -0.68181 D54 1.44400 -0.00000 -0.00450 -0.00089 -0.00539 1.43861 D55 -0.59475 -0.00001 -0.00398 -0.00117 -0.00515 -0.59989 D56 -2.72390 -0.00001 -0.00391 -0.00106 -0.00497 -2.72887 D57 -0.67498 0.00001 -0.00447 -0.00084 -0.00531 -0.68029 D58 -2.71373 -0.00000 -0.00395 -0.00112 -0.00506 -2.71880 D59 1.44031 -0.00000 -0.00388 -0.00101 -0.00489 1.43542 D60 1.67185 0.00001 0.00041 0.00037 0.00079 1.67263 D61 -2.50956 0.00003 -0.00033 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-0.00019 0.00124 -2.83316 D98 1.24419 -0.00002 0.00161 -0.00037 0.00124 1.24543 D99 -0.84309 -0.00000 0.00106 -0.00010 0.00096 -0.84212 D100 -0.72568 -0.00000 0.00055 0.00011 0.00066 -0.72502 D101 -2.93028 -0.00001 0.00073 -0.00008 0.00066 -2.92962 D102 1.26563 0.00000 0.00018 0.00019 0.00038 1.26601 D103 1.32118 0.00000 0.00074 -0.00006 0.00067 1.32185 D104 -0.88343 -0.00000 0.00092 -0.00025 0.00067 -0.88275 D105 -2.97070 0.00001 0.00037 0.00003 0.00039 -2.97030 D106 2.73706 -0.00001 -0.00134 0.00028 -0.00107 2.73599 D107 0.60166 0.00001 -0.00104 0.00011 -0.00094 0.60073 D108 -1.42285 -0.00000 -0.00127 0.00025 -0.00103 -1.42387 D109 0.62743 0.00001 -0.00002 0.00020 0.00018 0.62761 D110 -1.35452 0.00000 -0.00033 0.00032 -0.00002 -1.35453 D111 2.73197 0.00000 -0.00046 0.00028 -0.00019 2.73179 D112 2.66904 0.00001 -0.00006 0.00026 0.00020 2.66924 D113 0.68709 0.00001 -0.00038 0.00038 0.00001 0.68710 D114 -1.50960 0.00001 -0.00051 0.00035 -0.00016 -1.50976 D115 -1.42835 0.00001 -0.00002 0.00035 0.00033 -1.42802 D116 2.87289 0.00000 -0.00034 0.00048 0.00013 2.87303 D117 0.67620 0.00001 -0.00047 0.00044 -0.00003 0.67616 D118 -2.80123 -0.00002 0.00032 -0.00093 -0.00061 -2.80184 D119 1.52250 -0.00001 0.00027 -0.00079 -0.00053 1.52198 D120 -0.65888 -0.00001 0.00031 -0.00099 -0.00068 -0.65956 D121 0.57568 -0.00000 0.00018 -0.00030 -0.00013 0.57555 D122 -1.45765 0.00000 -0.00033 -0.00022 -0.00055 -1.45820 D123 2.68260 0.00000 -0.00042 -0.00024 -0.00066 2.68194 D124 2.75818 -0.00000 0.00033 -0.00022 0.00011 2.75829 D125 0.72486 0.00000 -0.00018 -0.00014 -0.00031 0.72454 D126 -1.41807 0.00001 -0.00027 -0.00016 -0.00043 -1.41851 D127 -1.42156 -0.00001 0.00030 -0.00050 -0.00020 -1.42176 D128 2.82830 -0.00000 -0.00021 -0.00042 -0.00062 2.82767 D129 0.68537 -0.00000 -0.00030 -0.00044 -0.00074 0.68462 D130 0.96961 0.00001 -0.00377 0.00075 -0.00302 0.96659 D131 -1.07580 0.00002 -0.00397 0.00066 -0.00331 -1.07911 D132 3.08302 0.00001 -0.00351 0.00076 -0.00276 3.08027 D133 1.55967 0.00000 0.00011 0.00001 0.00011 1.55978 D134 -0.51718 -0.00001 0.00047 0.00012 0.00060 -0.51659 D135 -2.58907 0.00001 0.00009 0.00019 0.00028 -2.58878 D136 -2.72101 -0.00001 0.00043 -0.00011 0.00032 -2.72069 D137 1.48532 -0.00002 0.00080 0.00000 0.00081 1.48612 D138 -0.58656 -0.00000 0.00042 0.00007 0.00049 -0.58607 D139 -0.57289 0.00001 0.00039 0.00004 0.00043 -0.57246 D140 -2.64974 -0.00000 0.00075 0.00016 0.00091 -2.64883 D141 1.56156 0.00001 0.00037 0.00023 0.00060 1.56216 D142 -0.60379 0.00000 0.00031 0.00057 0.00088 -0.60291 D143 -2.51482 -0.00000 0.00019 0.00063 0.00083 -2.51399 D144 1.61795 -0.00000 0.00041 0.00050 0.00090 1.61886 D145 1.87390 0.00001 -0.00101 0.00070 -0.00031 1.87360 D146 -0.25046 0.00000 -0.00069 0.00033 -0.00035 -0.25081 D147 -2.31727 0.00000 -0.00097 0.00038 -0.00059 -2.31786 D148 -2.43765 0.00000 -0.00060 0.00053 -0.00007 -2.43772 D149 1.72117 -0.00001 -0.00027 0.00016 -0.00012 1.72105 D150 -0.34563 -0.00001 -0.00056 0.00020 -0.00035 -0.34599 D151 -0.25123 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-0.00361 0.88920 D169 -2.40040 -0.00000 -0.00304 -0.00110 -0.00415 -2.40455 D170 2.96776 -0.00000 -0.00280 -0.00097 -0.00376 2.96399 D171 -0.32544 -0.00000 -0.00297 -0.00134 -0.00431 -0.32976 D172 -0.21660 -0.00000 0.00106 -0.00025 0.00082 -0.21577 D173 -2.41767 -0.00001 0.00143 -0.00063 0.00080 -2.41687 D174 1.82953 0.00000 0.00137 -0.00021 0.00116 1.83069 D175 0.00527 -0.00000 -0.00305 -0.00062 -0.00366 0.00161 D176 -3.11264 0.00001 -0.00304 -0.00039 -0.00343 -3.11607 D177 3.13937 -0.00000 -0.00270 -0.00073 -0.00342 3.13595 D178 0.02146 0.00001 -0.00269 -0.00050 -0.00319 0.01828 D179 2.97647 -0.00000 0.00291 0.00116 0.00408 2.98056 D180 0.33026 0.00001 -0.00671 -0.00244 -0.00916 0.32109 D181 -0.18807 -0.00002 0.00291 0.00094 0.00386 -0.18422 D182 -2.83429 -0.00000 -0.00671 -0.00267 -0.00939 -2.84368 D183 -3.03175 -0.00014 -0.01183 -0.00619 -0.01802 -3.04977 D184 0.98327 -0.00017 -0.01209 -0.00667 -0.01876 0.96451 D185 -0.88497 -0.00014 -0.01229 -0.00621 -0.01850 -0.90347 D186 0.76909 0.00009 0.00433 0.00914 0.01346 0.78255 D187 -1.48850 0.00003 0.00563 0.00883 0.01448 -1.47402 D188 2.92386 0.00008 0.00440 0.00881 0.01320 2.93707 D189 2.44836 -0.00005 -0.00070 -0.00245 -0.00315 2.44520 D190 0.21291 -0.00002 -0.00091 -0.00250 -0.00341 0.20950 D191 -2.01263 -0.00003 -0.00038 -0.00254 -0.00292 -2.01555 D192 2.99984 0.00004 0.00140 -0.00023 0.00118 3.00102 D193 0.72344 0.00002 0.00160 -0.00062 0.00097 0.72441 D194 -1.50859 0.00005 0.00082 -0.00045 0.00037 -1.50822 D195 2.93731 0.00003 0.00169 0.00118 0.00288 2.94019 D196 -1.20656 -0.00001 0.00187 0.00091 0.00278 -1.20378 D197 1.04646 0.00002 0.00195 0.00119 0.00314 1.04960 D198 -2.41014 0.00001 -0.00546 -0.00100 -0.00646 -2.41660 D199 -0.21148 -0.00003 -0.00500 -0.00092 -0.00593 -0.21741 D200 2.03908 -0.00003 -0.00508 -0.00084 -0.00592 2.03316 Item Value Threshold Converged? Maximum Force 0.000175 0.002500 YES RMS Force 0.000024 0.001667 YES Maximum Displacement 0.036866 0.010000 NO RMS Displacement 0.006263 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H29N7O14P2)] Deg. of freedom 213 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.579889 4.266550 -0.343928 2 6 0 -3.132564 1.707837 0.417070 3 6 0 8.146676 1.586791 -1.286234 4 6 0 7.059800 0.920688 -2.099122 5 6 0 5.933965 0.433473 -1.564013 6 6 0 6.628492 1.028828 0.631939 7 6 0 -3.146095 -2.246601 -0.294680 8 6 0 2.220789 -2.099890 -1.573778 9 6 0 -4.020619 3.544408 -0.180836 10 6 0 -4.362668 4.847033 -0.598308 11 6 0 -5.090996 2.696161 0.118887 12 6 0 -4.469251 -1.787052 0.279889 13 6 0 2.566768 -1.057611 -0.532296 14 6 0 -5.432636 -1.224296 -0.775390 15 6 0 2.366722 0.388155 -1.024686 16 6 0 -6.260788 -0.225819 0.060451 17 6 0 3.206703 1.151131 0.018548 18 6 0 -5.200626 0.318047 1.027449 19 6 0 4.360225 0.146073 0.340978 20 6 0 7.797281 1.547353 0.192525 21 6 0 8.713559 2.062520 1.239175 22 7 0 -3.422538 5.758186 -0.960712 23 7 0 9.906330 2.583314 0.783183 24 7 0 -5.661540 5.191613 -0.665393 25 7 0 -6.395641 3.002954 0.052410 26 7 0 -2.806734 2.912326 0.011356 27 7 0 -4.505116 1.497160 0.486653 28 7 0 5.668332 0.482229 -0.187859 29 8 0 -6.222336 -2.282865 -1.307236 30 8 0 1.036604 0.782734 -1.175807 31 8 0 -7.215380 -0.935973 0.824583 32 8 0 2.361631 1.331367 1.145937 33 8 0 -0.938759 -2.229019 2.810932 34 8 0 0.659689 -5.387989 -0.222647 35 8 0 8.465254 2.018423 2.444266 36 8 0 -0.676261 -0.763886 0.702890 37 8 0 -0.545269 -3.525940 -1.666855 38 8 0 -4.256676 -0.720783 1.216877 39 8 0 3.954261 -1.119293 -0.184755 40 8 0 -2.331043 -2.799050 0.772676 41 8 0 1.972123 -3.405356 -0.973616 42 8 0 0.168748 -3.247271 0.840155 43 15 0 -0.960200 -2.118219 1.218292 44 15 0 0.474512 -3.851740 -0.646813 45 1 0 -7.615016 4.594716 -0.415525 46 1 0 -2.432089 0.926117 0.677541 47 1 0 9.112746 1.086186 -1.470906 48 1 0 8.293871 2.626454 -1.636332 49 1 0 7.209303 0.815372 -3.169710 50 1 0 5.179996 -0.073176 -2.152653 51 1 0 6.422420 1.020883 1.697564 52 1 0 -3.298225 -3.049846 -1.018584 53 1 0 -2.612150 -1.423854 -0.774614 54 1 0 3.055524 -2.250169 -2.261701 55 1 0 1.332846 -1.783678 -2.129082 56 1 0 -4.957417 -2.622130 0.797395 57 1 0 1.946100 -1.207730 0.359689 58 1 0 -4.881232 -0.703120 -1.569079 59 1 0 2.838855 0.502626 -2.008934 60 1 0 -6.726164 0.573709 -0.526964 61 1 0 3.594554 2.106407 -0.354283 62 1 0 -5.649531 0.577148 1.990600 63 1 0 4.469860 0.084424 1.431093 64 1 0 -3.717789 6.718075 -1.063693 65 1 0 -2.457455 5.571018 -0.731431 66 1 0 10.466302 3.064080 1.473665 67 1 0 10.026654 2.860965 -0.179372 68 1 0 -6.588715 -1.993078 -2.157317 69 1 0 0.575026 0.638605 -0.328434 70 1 0 -7.487327 -1.691541 0.272002 71 1 0 2.785343 1.948047 1.761417 72 1 0 -1.046066 -3.137621 3.139800 73 1 0 0.673670 -5.967452 -1.002828 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0938834 0.0316863 0.0255629 726 basis functions, 1396 primitive gaussians, 726 cartesian basis functions 173 alpha electrons 173 beta electrons nuclear repulsion energy 6165.9931870680 Hartrees. NAtoms= 73 NActive= 73 NUniq= 73 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 1.94D+04 ExpMxC= 2.91D+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) = -2936.90492384 A.U. after 10 cycles Convg = 0.4093D-08 -V/T = 2.0078 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000271524 RMS 0.000042635 Step number 77 out of a maximum of 421 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.33D+00 RLast= 5.17D-02 DXMaxT set to 9.41D-01 Eigenvalues --- 0.00055 0.00163 0.00204 0.00225 0.00322 Eigenvalues --- 0.00363 0.00442 0.00468 0.00521 0.00593 Eigenvalues --- 0.00694 0.00879 0.00931 0.00995 0.01214 Eigenvalues --- 0.01272 0.01433 0.01547 0.01640 0.01840 Eigenvalues --- 0.01941 0.01986 0.02120 0.02197 0.02240 Eigenvalues --- 0.02280 0.02329 0.02371 0.02409 0.02434 Eigenvalues --- 0.02485 0.02613 0.02651 0.02718 0.02865 Eigenvalues --- 0.02985 0.03048 0.03167 0.03265 0.03315 Eigenvalues --- 0.03645 0.03724 0.03823 0.04066 0.04288 Eigenvalues --- 0.04433 0.04484 0.04609 0.04904 0.05061 Eigenvalues --- 0.05089 0.05145 0.05330 0.05383 0.05598 Eigenvalues --- 0.05628 0.05673 0.05765 0.05867 0.05942 Eigenvalues --- 0.05975 0.06078 0.06318 0.06374 0.06598 Eigenvalues --- 0.07105 0.07136 0.07163 0.07492 0.07668 Eigenvalues --- 0.08027 0.08402 0.08534 0.09155 0.09977 Eigenvalues --- 0.10109 0.10330 0.11132 0.11995 0.12061 Eigenvalues --- 0.13034 0.13635 0.13777 0.14631 0.14741 Eigenvalues --- 0.15015 0.15473 0.15535 0.15829 0.15937 Eigenvalues --- 0.15971 0.15979 0.15999 0.15999 0.16002 Eigenvalues --- 0.16014 0.16028 0.16049 0.16085 0.16158 Eigenvalues --- 0.16187 0.16303 0.16674 0.16825 0.17371 Eigenvalues --- 0.17698 0.18158 0.18499 0.19393 0.19949 Eigenvalues --- 0.20109 0.20629 0.21028 0.21776 0.21983 Eigenvalues --- 0.22673 0.23249 0.23438 0.23486 0.23552 Eigenvalues --- 0.23884 0.24020 0.24660 0.24886 0.24978 Eigenvalues --- 0.24994 0.25022 0.25151 0.25209 0.25679 Eigenvalues --- 0.25780 0.25891 0.26768 0.27377 0.27454 Eigenvalues --- 0.27992 0.28144 0.28684 0.29427 0.30686 Eigenvalues --- 0.31259 0.32996 0.33883 0.33904 0.34074 Eigenvalues --- 0.34193 0.34203 0.34231 0.34289 0.34298 Eigenvalues --- 0.34316 0.34355 0.34422 0.34500 0.34526 Eigenvalues --- 0.34656 0.34964 0.36361 0.37383 0.37528 Eigenvalues --- 0.38445 0.38998 0.39619 0.40265 0.40673 Eigenvalues --- 0.41180 0.41542 0.41860 0.42625 0.43255 Eigenvalues --- 0.43955 0.44185 0.44561 0.48389 0.48407 Eigenvalues --- 0.49201 0.49590 0.50213 0.50912 0.51052 Eigenvalues --- 0.51123 0.51243 0.51438 0.51592 0.52223 Eigenvalues --- 0.52918 0.53180 0.53704 0.55340 0.55513 Eigenvalues --- 0.55773 0.56300 0.56892 0.57186 0.58427 Eigenvalues --- 0.60965 0.61141 0.61155 0.63281 0.64953 Eigenvalues --- 0.66677 0.71006 0.76965 0.78502 0.78733 Eigenvalues --- 0.91703 0.94132 0.95179 0.96269 0.99278 Eigenvalues --- 1.00001 1.01180 1.241941000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.454 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 2.51099 -1.68736 -0.75015 0.83385 -0.18858 DIIS coeff's: 0.33963 0.17870 -0.39889 0.16180 Cosine: 0.937 > 0.500 Length: 1.672 GDIIS step was calculated using 9 of the last 26 vectors. Iteration 1 RMS(Cart)= 0.01007707 RMS(Int)= 0.00012073 Iteration 2 RMS(Cart)= 0.00012547 RMS(Int)= 0.00000531 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000531 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.53706 -0.00001 -0.00004 0.00001 -0.00003 2.53703 R2 2.52666 0.00001 -0.00001 0.00003 0.00002 2.52668 R3 2.05651 -0.00000 0.00002 -0.00001 0.00000 2.05651 R4 2.47948 -0.00001 -0.00007 0.00004 -0.00003 2.47945 R5 2.62742 0.00007 0.00009 -0.00002 0.00007 2.62749 R6 2.04370 0.00000 -0.00003 -0.00001 -0.00004 2.04366 R7 2.85704 -0.00002 0.00004 -0.00001 0.00004 2.85707 R8 2.87236 0.00000 0.00002 -0.00001 0.00001 2.87237 R9 2.08556 -0.00000 0.00019 0.00003 0.00022 2.08578 R10 2.09166 0.00001 -0.00016 -0.00001 -0.00016 2.09150 R11 2.52915 0.00000 0.00001 0.00003 0.00004 2.52918 R12 2.05242 -0.00000 0.00000 -0.00002 -0.00001 2.05241 R13 2.65016 0.00006 -0.00014 -0.00001 -0.00015 2.65001 R14 2.04550 -0.00000 -0.00005 0.00001 -0.00004 2.04546 R15 2.55499 -0.00004 -0.00003 -0.00003 -0.00006 2.55493 R16 2.59983 0.00010 0.00002 0.00000 0.00002 2.59986 R17 2.05110 -0.00001 0.00002 -0.00003 -0.00001 2.05109 R18 2.86096 0.00005 0.00031 -0.00019 0.00012 2.86108 R19 2.74418 0.00010 -0.00024 0.00001 -0.00022 2.74395 R20 2.06351 -0.00001 -0.00003 0.00001 -0.00002 2.06349 R21 2.06348 0.00001 0.00000 0.00003 0.00004 2.06352 R22 2.86013 -0.00007 -0.00025 0.00011 -0.00014 2.85999 R23 2.75555 -0.00008 -0.00017 -0.00010 -0.00027 2.75528 R24 2.06370 0.00001 0.00004 -0.00000 0.00004 2.06374 R25 2.06732 0.00000 -0.00002 0.00002 0.00001 2.06733 R26 2.66452 -0.00000 0.00001 0.00003 0.00004 2.66456 R27 2.64228 0.00001 -0.00003 -0.00002 -0.00005 2.64223 R28 2.61164 -0.00002 0.00005 -0.00003 0.00002 2.61166 R29 2.56709 0.00006 -0.00033 -0.00005 -0.00037 2.56672 R30 2.54258 -0.00002 0.00008 -0.00001 0.00006 2.54264 R31 2.53578 0.00003 0.00003 0.00002 0.00005 2.53583 R32 2.61583 0.00005 0.00002 0.00000 0.00002 2.61585 R33 2.90208 -0.00001 -0.00004 -0.00005 -0.00008 2.90200 R34 2.71231 0.00007 -0.00006 0.00012 0.00006 2.71237 R35 2.07308 -0.00002 0.00003 -0.00003 -0.00000 2.07308 R36 2.91086 -0.00003 -0.00015 0.00005 -0.00010 2.91076 R37 2.70550 -0.00006 0.00017 -0.00004 0.00013 2.70562 R38 2.07302 -0.00002 0.00003 -0.00000 0.00003 2.07305 R39 2.91620 -0.00002 0.00025 -0.00012 0.00014 2.91633 R40 2.69049 -0.00005 -0.00012 -0.00004 -0.00016 2.69033 R41 2.07493 -0.00000 0.00003 0.00001 0.00004 2.07497 R42 2.91290 -0.00003 0.00012 -0.00010 0.00003 2.91293 R43 2.63733 0.00000 0.00013 0.00002 0.00014 2.63747 R44 2.07419 -0.00003 -0.00003 0.00002 -0.00001 2.07418 R45 2.89986 0.00005 -0.00003 0.00002 -0.00001 2.89985 R46 2.67212 0.00013 -0.00012 0.00011 -0.00001 2.67211 R47 2.07085 -0.00002 0.00006 -0.00004 0.00001 2.07086 R48 2.95470 -0.00002 -0.00027 0.00005 -0.00022 2.95448 R49 2.68423 0.00009 -0.00021 0.00006 -0.00015 2.68408 R50 2.07180 -0.00001 0.00010 -0.00002 0.00007 2.07188 R51 2.78149 0.00000 -0.00016 -0.00003 -0.00019 2.78130 R52 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-0.00089 0.00019 -2.83297 D98 1.24543 -0.00003 0.00127 -0.00072 0.00055 1.24598 D99 -0.84212 -0.00001 0.00111 -0.00083 0.00027 -0.84185 D100 -0.72502 -0.00001 0.00099 -0.00051 0.00048 -0.72454 D101 -2.92962 0.00000 0.00119 -0.00035 0.00084 -2.92878 D102 1.26601 0.00002 0.00102 -0.00046 0.00056 1.26657 D103 1.32185 -0.00000 0.00118 -0.00077 0.00040 1.32225 D104 -0.88275 0.00001 0.00137 -0.00061 0.00076 -0.88199 D105 -2.97030 0.00003 0.00120 -0.00072 0.00048 -2.96982 D106 2.73599 -0.00002 -0.00225 0.00109 -0.00116 2.73483 D107 0.60073 0.00001 -0.00235 0.00090 -0.00145 0.59928 D108 -1.42387 0.00000 -0.00228 0.00090 -0.00138 -1.42525 D109 0.62761 0.00002 0.00021 0.00001 0.00022 0.62783 D110 -1.35453 0.00000 0.00013 -0.00006 0.00008 -1.35446 D111 2.73179 0.00002 0.00002 0.00015 0.00016 2.73195 D112 2.66924 0.00001 0.00042 -0.00023 0.00018 2.66943 D113 0.68710 -0.00000 0.00034 -0.00030 0.00004 0.68714 D114 -1.50976 0.00001 0.00023 -0.00010 0.00013 -1.50964 D115 -1.42802 0.00001 0.00056 -0.00018 0.00038 -1.42763 D116 2.87303 -0.00000 0.00049 -0.00025 0.00024 2.87327 D117 0.67616 0.00001 0.00037 -0.00004 0.00033 0.67649 D118 -2.80184 -0.00001 -0.00383 0.00071 -0.00312 -2.80496 D119 1.52198 -0.00002 -0.00381 0.00078 -0.00303 1.51895 D120 -0.65956 -0.00001 -0.00408 0.00082 -0.00326 -0.66282 D121 0.57555 -0.00001 0.00063 -0.00003 0.00060 0.57615 D122 -1.45820 0.00002 0.00032 0.00004 0.00036 -1.45784 D123 2.68194 0.00002 0.00037 0.00004 0.00041 2.68235 D124 2.75829 -0.00004 0.00035 -0.00021 0.00014 2.75843 D125 0.72454 -0.00001 0.00003 -0.00014 -0.00010 0.72444 D126 -1.41851 -0.00001 0.00008 -0.00014 -0.00006 -1.41856 D127 -1.42176 -0.00002 0.00002 0.00017 0.00019 -1.42157 D128 2.82767 0.00000 -0.00030 0.00024 -0.00005 2.82762 D129 0.68462 0.00001 -0.00025 0.00024 -0.00000 0.68462 D130 0.96659 0.00002 0.00079 0.00030 0.00108 0.96767 D131 -1.07911 0.00006 0.00095 0.00051 0.00146 -1.07764 D132 3.08027 0.00002 0.00132 0.00018 0.00150 3.08177 D133 1.55978 0.00002 0.00047 0.00059 0.00106 1.56085 D134 -0.51659 -0.00001 0.00071 0.00038 0.00109 -0.51549 D135 -2.58878 0.00002 0.00074 0.00033 0.00107 -2.58771 D136 -2.72069 -0.00001 0.00057 0.00050 0.00107 -2.71962 D137 1.48612 -0.00004 0.00081 0.00029 0.00110 1.48722 D138 -0.58607 -0.00000 0.00083 0.00024 0.00107 -0.58500 D139 -0.57246 0.00001 0.00078 0.00032 0.00110 -0.57136 D140 -2.64883 -0.00003 0.00102 0.00011 0.00113 -2.64770 D141 1.56216 0.00001 0.00104 0.00006 0.00110 1.56326 D142 -0.60291 0.00000 0.00106 -0.00031 0.00075 -0.60216 D143 -2.51399 -0.00001 0.00101 -0.00037 0.00065 -2.51334 D144 1.61886 -0.00001 0.00095 -0.00029 0.00066 1.61951 D145 1.87360 0.00001 -0.00219 0.00027 -0.00192 1.87167 D146 -0.25081 0.00000 -0.00202 0.00055 -0.00147 -0.25229 D147 -2.31786 0.00001 -0.00242 0.00055 -0.00187 -2.31973 D148 -2.43772 -0.00001 -0.00233 0.00024 -0.00209 -2.43981 D149 1.72105 -0.00001 -0.00216 0.00053 -0.00163 1.71942 D150 -0.34599 -0.00001 -0.00256 0.00053 -0.00203 -0.34802 D151 -0.25099 -0.00001 -0.00194 0.00015 -0.00179 -0.25278 D152 -2.37540 -0.00002 -0.00177 0.00044 -0.00134 -2.37674 D153 1.84074 -0.00001 -0.00217 0.00043 -0.00173 1.83901 D154 -2.95759 0.00000 -0.00551 -0.00085 -0.00637 -2.96396 D155 1.38825 -0.00000 -0.00543 -0.00083 -0.00626 1.38199 D156 -0.79812 -0.00000 -0.00569 -0.00078 -0.00647 -0.80458 D157 -2.27144 0.00003 -0.00247 0.00089 -0.00157 -2.27302 D158 1.04127 0.00001 -0.00102 0.00052 -0.00050 1.04077 D159 -0.21803 0.00003 -0.00247 0.00098 -0.00149 -0.21952 D160 3.09469 0.00002 -0.00102 0.00061 -0.00042 3.09427 D161 1.86054 0.00001 -0.00250 0.00123 -0.00128 1.85927 D162 -1.10993 -0.00001 -0.00106 0.00086 -0.00020 -1.11013 D163 0.18680 0.00002 -0.00142 -0.00061 -0.00203 0.18477 D164 -1.92893 -0.00005 -0.00152 -0.00067 -0.00220 -1.93113 D165 2.27688 -0.00001 -0.00159 -0.00079 -0.00238 2.27450 D166 -1.21080 0.00002 -0.00474 0.00068 -0.00406 -1.21486 D167 1.77864 0.00001 -0.00966 0.00077 -0.00889 1.76975 D168 0.88920 -0.00000 -0.00471 0.00045 -0.00427 0.88493 D169 -2.40455 -0.00001 -0.00963 0.00054 -0.00910 -2.41365 D170 2.96399 0.00001 -0.00499 0.00057 -0.00442 2.95957 D171 -0.32976 0.00000 -0.00991 0.00066 -0.00925 -0.33901 D172 -0.21577 -0.00000 0.00276 -0.00092 0.00184 -0.21393 D173 -2.41687 0.00002 0.00292 -0.00070 0.00221 -2.41465 D174 1.83069 -0.00000 0.00348 -0.00097 0.00250 1.83319 D175 0.00161 0.00004 -0.00296 0.00051 -0.00245 -0.00084 D176 -3.11607 0.00000 -0.00343 -0.00024 -0.00367 -3.11974 D177 3.13595 0.00004 -0.00296 0.00045 -0.00251 3.13344 D178 0.01828 0.00000 -0.00342 -0.00031 -0.00374 0.01454 D179 2.98056 -0.00005 0.00410 0.00017 0.00428 2.98484 D180 0.32109 0.00002 -0.01111 -0.00160 -0.01272 0.30837 D181 -0.18422 -0.00001 0.00455 0.00091 0.00547 -0.17875 D182 -2.84368 0.00006 -0.01067 -0.00086 -0.01154 -2.85522 D183 -3.04977 -0.00014 -0.01270 -0.00691 -0.01962 -3.06939 D184 0.96451 -0.00017 -0.01373 -0.00711 -0.02083 0.94368 D185 -0.90347 -0.00010 -0.01326 -0.00691 -0.02017 -0.92364 D186 0.78255 0.00012 0.04816 0.00349 0.05166 0.83421 D187 -1.47402 -0.00004 0.04871 0.00326 0.05196 -1.42206 D188 2.93707 0.00010 0.04758 0.00311 0.05069 2.98776 D189 2.44520 -0.00004 -0.00284 -0.00044 -0.00328 2.44192 D190 0.20950 -0.00000 -0.00323 -0.00037 -0.00360 0.20591 D191 -2.01555 0.00000 -0.00286 -0.00027 -0.00313 -2.01869 D192 3.00102 0.00006 -0.00057 -0.00037 -0.00095 3.00008 D193 0.72441 0.00001 -0.00263 -0.00053 -0.00316 0.72125 D194 -1.50822 0.00018 -0.00285 -0.00061 -0.00346 -1.51168 D195 2.94019 0.00006 0.00190 0.00126 0.00316 2.94335 D196 -1.20378 0.00004 0.00161 0.00117 0.00278 -1.20100 D197 1.04960 0.00005 0.00216 0.00128 0.00344 1.05303 D198 -2.41660 0.00006 -0.00339 -0.00096 -0.00435 -2.42095 D199 -0.21741 0.00001 -0.00222 -0.00127 -0.00349 -0.22090 D200 2.03316 -0.00006 -0.00319 -0.00111 -0.00429 2.02887 Item Value Threshold Converged? Maximum Force 0.000272 0.002500 YES RMS Force 0.000043 0.001667 YES Maximum Displacement 0.071051 0.010000 NO RMS Displacement 0.010088 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H29N7O14P2)] Deg. of freedom 213 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.568620 4.274262 -0.347894 2 6 0 -3.127429 1.708937 0.418879 3 6 0 8.146689 1.572219 -1.289362 4 6 0 7.060525 0.900359 -2.098490 5 6 0 5.934749 0.415749 -1.560848 6 6 0 6.625002 1.031113 0.630835 7 6 0 -3.149021 -2.248404 -0.297873 8 6 0 2.219019 -2.105473 -1.567924 9 6 0 -4.010997 3.547803 -0.178648 10 6 0 -4.349803 4.851499 -0.595496 11 6 0 -5.083488 2.700911 0.117202 12 6 0 -4.471789 -1.784893 0.274570 13 6 0 2.564691 -1.061454 -0.528192 14 6 0 -5.431782 -1.218820 -0.781961 15 6 0 2.367862 0.383527 -1.024013 16 6 0 -6.258821 -0.218837 0.053313 17 6 0 3.207395 1.147333 0.018997 18 6 0 -5.198929 0.321743 1.022440 19 6 0 4.359037 0.141339 0.344654 20 6 0 7.793479 1.548051 0.188828 21 6 0 8.705496 2.077170 1.232346 22 7 0 -3.407289 5.761560 -0.953694 23 7 0 9.898981 2.593346 0.774677 24 7 0 -5.647965 5.198235 -0.665807 25 7 0 -6.387469 3.009933 0.047572 26 7 0 -2.798624 2.913500 0.015845 27 7 0 -4.500533 1.500327 0.484491 28 7 0 5.667903 0.473843 -0.185372 29 8 0 -6.223287 -2.274826 -1.315989 30 8 0 1.038452 0.779781 -1.177648 31 8 0 -7.216497 -0.927213 0.815225 32 8 0 2.360750 1.330810 1.144578 33 8 0 -0.950993 -2.229110 2.812706 34 8 0 0.656648 -5.391523 -0.211865 35 8 0 8.452083 2.048809 2.436938 36 8 0 -0.677023 -0.768878 0.703166 37 8 0 -0.545297 -3.529069 -1.661465 38 8 0 -4.256951 -0.719066 1.211590 39 8 0 3.951393 -1.124718 -0.177512 40 8 0 -2.336362 -2.801587 0.770765 41 8 0 1.969819 -3.409272 -0.964716 42 8 0 0.162102 -3.253746 0.847471 43 15 0 -0.966278 -2.121542 1.219846 44 15 0 0.471822 -3.856057 -0.639211 45 1 0 -7.603029 4.604132 -0.422027 46 1 0 -2.428982 0.925520 0.679613 47 1 0 9.112200 1.067707 -1.466871 48 1 0 8.296883 2.608072 -1.649074 49 1 0 7.210704 0.788275 -3.168289 50 1 0 5.181520 -0.095264 -2.146615 51 1 0 6.416514 1.034122 1.696011 52 1 0 -3.301872 -3.052102 -1.021104 53 1 0 -2.612746 -1.427366 -0.778182 54 1 0 3.053811 -2.257239 -2.255486 55 1 0 1.331225 -1.790032 -2.123912 56 1 0 -4.963437 -2.618340 0.791405 57 1 0 1.941939 -1.208650 0.362844 58 1 0 -4.877433 -0.698527 -1.574207 59 1 0 2.841618 0.495483 -2.007763 60 1 0 -6.721201 0.582294 -0.534294 61 1 0 3.597131 2.101386 -0.355114 62 1 0 -5.649001 0.580129 1.985268 63 1 0 4.468824 0.082558 1.434955 64 1 0 -3.700393 6.721784 -1.059099 65 1 0 -2.442651 5.571802 -0.724912 66 1 0 10.459133 3.080200 1.460531 67 1 0 10.028649 2.849813 -0.192343 68 1 0 -6.589656 -1.982284 -2.165157 69 1 0 0.575981 0.639109 -0.330236 70 1 0 -7.488931 -1.682045 0.261862 71 1 0 2.786822 1.943602 1.762356 72 1 0 -1.079083 -3.134359 3.143420 73 1 0 0.718962 -5.968911 -0.991208 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0937545 0.0317302 0.0255761 726 basis functions, 1396 primitive gaussians, 726 cartesian basis functions 173 alpha electrons 173 beta electrons nuclear repulsion energy 6166.4964712458 Hartrees. NAtoms= 73 NActive= 73 NUniq= 73 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 1.94D+04 ExpMxC= 2.91D+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) = -2936.90493260 A.U. after 11 cycles Convg = 0.1882D-08 -V/T = 2.0078 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000421672 RMS 0.000050956 Step number 78 out of a maximum of 421 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 2.18D+00 RLast= 1.04D-01 DXMaxT set to 9.41D-01 Eigenvalues --- 0.00064 0.00142 0.00164 0.00207 0.00317 Eigenvalues --- 0.00364 0.00445 0.00474 0.00520 0.00595 Eigenvalues --- 0.00689 0.00864 0.00928 0.00999 0.01209 Eigenvalues --- 0.01251 0.01426 0.01529 0.01636 0.01840 Eigenvalues --- 0.01912 0.01984 0.02119 0.02196 0.02239 Eigenvalues --- 0.02280 0.02330 0.02374 0.02408 0.02424 Eigenvalues --- 0.02483 0.02612 0.02650 0.02718 0.02864 Eigenvalues --- 0.02966 0.03033 0.03161 0.03263 0.03309 Eigenvalues --- 0.03642 0.03722 0.03864 0.04085 0.04302 Eigenvalues --- 0.04424 0.04481 0.04611 0.04906 0.05060 Eigenvalues --- 0.05088 0.05149 0.05331 0.05386 0.05595 Eigenvalues --- 0.05629 0.05665 0.05765 0.05868 0.05942 Eigenvalues --- 0.05969 0.06083 0.06318 0.06345 0.06588 Eigenvalues --- 0.07104 0.07138 0.07155 0.07430 0.07664 Eigenvalues --- 0.08009 0.08411 0.08533 0.09107 0.09977 Eigenvalues --- 0.10107 0.10331 0.11134 0.12000 0.12057 Eigenvalues --- 0.13030 0.13628 0.13798 0.14551 0.14632 Eigenvalues --- 0.15024 0.15477 0.15525 0.15821 0.15936 Eigenvalues --- 0.15972 0.15978 0.15999 0.16000 0.16002 Eigenvalues --- 0.16014 0.16030 0.16048 0.16090 0.16151 Eigenvalues --- 0.16187 0.16304 0.16649 0.16816 0.17369 Eigenvalues --- 0.17670 0.18160 0.18502 0.19401 0.19917 Eigenvalues --- 0.20124 0.20599 0.20984 0.21752 0.21990 Eigenvalues --- 0.22685 0.23257 0.23336 0.23453 0.23537 Eigenvalues --- 0.23879 0.23983 0.24694 0.24893 0.24982 Eigenvalues --- 0.24994 0.25020 0.25154 0.25202 0.25678 Eigenvalues --- 0.25763 0.25998 0.26770 0.27383 0.27427 Eigenvalues --- 0.28040 0.28156 0.28677 0.29475 0.30767 Eigenvalues --- 0.31872 0.33471 0.33866 0.33897 0.34060 Eigenvalues --- 0.34194 0.34202 0.34232 0.34282 0.34299 Eigenvalues --- 0.34316 0.34356 0.34435 0.34499 0.34553 Eigenvalues --- 0.34653 0.34963 0.36868 0.37499 0.37813 Eigenvalues --- 0.38436 0.39090 0.39597 0.40258 0.40673 Eigenvalues --- 0.41228 0.41585 0.41819 0.42632 0.43255 Eigenvalues --- 0.44010 0.44259 0.44570 0.48393 0.48409 Eigenvalues --- 0.49201 0.49616 0.50204 0.50893 0.51029 Eigenvalues --- 0.51135 0.51233 0.51440 0.51577 0.52208 Eigenvalues --- 0.52918 0.53174 0.53688 0.55342 0.55443 Eigenvalues --- 0.55780 0.56413 0.56879 0.57199 0.58275 Eigenvalues --- 0.60950 0.61140 0.61157 0.63284 0.64995 Eigenvalues --- 0.66479 0.70841 0.76924 0.78456 0.79173 Eigenvalues --- 0.92215 0.93845 0.95225 0.96253 0.99278 Eigenvalues --- 1.00069 1.01220 1.252211000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.388 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.74345 -0.49393 -0.96588 0.58106 -0.29369 DIIS coeff's: 0.32636 0.13544 -0.05052 -0.12875 0.07459 DIIS coeff's: 0.07187 Cosine: 0.575 > 0.500 Length: 2.803 GDIIS step was calculated using 11 of the last 27 vectors. Iteration 1 RMS(Cart)= 0.01373159 RMS(Int)= 0.00004688 Iteration 2 RMS(Cart)= 0.00007441 RMS(Int)= 0.00001065 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001065 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.53703 -0.00001 -0.00003 0.00000 -0.00003 2.53700 R2 2.52668 0.00000 0.00001 -0.00001 -0.00001 2.52668 R3 2.05651 -0.00000 -0.00000 -0.00001 -0.00001 2.05650 R4 2.47945 -0.00002 -0.00005 -0.00002 -0.00007 2.47938 R5 2.62749 0.00006 0.00012 0.00004 0.00016 2.62765 R6 2.04366 0.00001 -0.00004 0.00002 -0.00002 2.04364 R7 2.85707 -0.00002 -0.00005 -0.00002 -0.00006 2.85701 R8 2.87237 -0.00000 0.00002 -0.00001 0.00002 2.87239 R9 2.08578 -0.00001 0.00007 0.00003 0.00010 2.08588 R10 2.09150 0.00001 -0.00006 -0.00000 -0.00006 2.09144 R11 2.52918 0.00001 -0.00002 0.00000 -0.00002 2.52917 R12 2.05241 -0.00000 -0.00001 -0.00001 -0.00002 2.05238 R13 2.65001 0.00008 0.00006 -0.00001 0.00005 2.65006 R14 2.04546 -0.00000 0.00001 0.00001 0.00002 2.04548 R15 2.55493 -0.00004 -0.00009 -0.00000 -0.00009 2.55484 R16 2.59986 0.00010 0.00015 0.00001 0.00016 2.60002 R17 2.05109 -0.00001 -0.00004 -0.00002 -0.00006 2.05104 R18 2.86108 0.00002 0.00015 -0.00010 0.00005 2.86113 R19 2.74395 0.00014 -0.00014 0.00005 -0.00009 2.74387 R20 2.06349 -0.00001 -0.00002 -0.00001 -0.00003 2.06346 R21 2.06352 0.00001 0.00006 -0.00003 0.00003 2.06355 R22 2.85999 -0.00006 -0.00035 0.00007 -0.00028 2.85971 R23 2.75528 -0.00007 -0.00025 0.00003 -0.00022 2.75506 R24 2.06374 0.00001 0.00003 -0.00001 0.00003 2.06377 R25 2.06733 -0.00001 0.00003 -0.00001 0.00002 2.06735 R26 2.66456 -0.00001 0.00003 0.00000 0.00004 2.66460 R27 2.64223 0.00001 -0.00003 0.00000 -0.00003 2.64220 R28 2.61166 -0.00003 -0.00000 -0.00002 -0.00002 2.61164 R29 2.56672 0.00009 -0.00029 0.00001 -0.00028 2.56644 R30 2.54264 -0.00002 0.00003 -0.00001 0.00002 2.54267 R31 2.53583 0.00002 0.00005 0.00001 0.00006 2.53589 R32 2.61585 0.00005 0.00002 0.00002 0.00004 2.61589 R33 2.90200 -0.00002 -0.00012 0.00004 -0.00008 2.90192 R34 2.71237 0.00005 0.00023 0.00000 0.00023 2.71259 R35 2.07308 -0.00002 -0.00002 -0.00001 -0.00003 2.07305 R36 2.91076 -0.00003 -0.00001 0.00007 0.00005 2.91081 R37 2.70562 -0.00006 -0.00023 -0.00003 -0.00025 2.70537 R38 2.07305 -0.00003 0.00003 -0.00001 0.00002 2.07307 R39 2.91633 -0.00004 0.00005 -0.00010 -0.00004 2.91629 R40 2.69033 -0.00001 -0.00013 0.00005 -0.00008 2.69025 R41 2.07497 -0.00001 0.00003 0.00001 0.00003 2.07500 R42 2.91293 -0.00004 0.00018 -0.00009 0.00009 2.91301 R43 2.63747 -0.00001 -0.00000 -0.00005 -0.00006 2.63742 R44 2.07418 -0.00004 -0.00004 0.00000 -0.00004 2.07414 R45 2.89985 0.00007 0.00006 -0.00006 -0.00000 2.89985 R46 2.67211 0.00013 0.00009 0.00011 0.00021 2.67232 R47 2.07086 -0.00002 -0.00001 -0.00004 -0.00004 2.07081 R48 2.95448 0.00000 0.00014 0.00011 0.00025 2.95472 R49 2.68408 0.00011 -0.00002 0.00007 0.00004 2.68412 R50 2.07188 -0.00002 0.00005 -0.00001 0.00004 2.07191 R51 2.78130 0.00001 -0.00020 -0.00002 -0.00022 2.78109 R52 2.67674 0.00001 0.00017 0.00002 0.00019 2.67693 R53 2.06696 -0.00001 0.00004 -0.00001 0.00003 2.06699 R54 2.74148 -0.00006 -0.00036 -0.00016 -0.00052 2.74096 R55 2.70021 0.00004 0.00023 0.00009 0.00033 2.70054 R56 2.07377 -0.00001 -0.00002 -0.00000 -0.00002 2.07374 R57 2.80334 0.00005 0.00006 0.00002 0.00009 2.80343 R58 2.60502 0.00000 -0.00047 -0.00008 -0.00055 2.60447 R59 2.32679 -0.00002 0.00008 0.00000 0.00008 2.32687 R60 1.90764 0.00002 -0.00008 -0.00000 -0.00009 1.90755 R61 1.90748 0.00002 -0.00008 -0.00001 -0.00009 1.90739 R62 1.90965 0.00002 -0.00010 -0.00000 -0.00010 1.90954 R63 1.90639 0.00003 -0.00013 0.00001 -0.00012 1.90627 R64 1.83303 -0.00000 0.00005 -0.00002 0.00003 1.83306 R65 1.84360 -0.00000 -0.00008 0.00002 -0.00006 1.84353 R66 1.84207 0.00001 0.00001 -0.00001 -0.00001 1.84207 R67 1.83089 -0.00001 0.00004 -0.00001 0.00004 1.83093 R68 3.01706 0.00023 0.00015 0.00004 0.00018 3.01725 R69 1.83727 0.00000 0.00001 -0.00001 -0.00000 1.83727 R70 3.03208 -0.00021 -0.00006 -0.00012 -0.00019 3.03189 R71 1.83667 -0.00006 -0.00008 -0.00007 -0.00014 1.83652 R72 2.79036 0.00004 -0.00006 -0.00001 -0.00007 2.79029 R73 2.79427 -0.00011 -0.00010 0.00003 -0.00007 2.79421 R74 3.01248 0.00002 0.00032 -0.00002 0.00030 3.01277 R75 3.01739 0.00007 -0.00053 0.00010 -0.00043 3.01696 R76 3.10156 -0.00004 0.00005 -0.00002 0.00003 3.10159 R77 3.08722 0.00009 0.00083 -0.00006 0.00076 3.08798 A1 2.24967 -0.00001 0.00000 0.00000 0.00000 2.24968 A2 2.01206 0.00001 0.00001 0.00000 0.00001 2.01207 A3 2.02145 0.00000 -0.00001 -0.00001 -0.00001 2.02144 A4 1.98201 0.00001 0.00001 -0.00004 -0.00003 1.98198 A5 2.18617 -0.00003 0.00008 -0.00001 0.00007 2.18624 A6 2.11500 0.00002 -0.00009 0.00004 -0.00005 2.11495 A7 1.92458 0.00001 0.00007 -0.00001 0.00007 1.92465 A8 1.91691 0.00000 -0.00009 0.00003 -0.00007 1.91684 A9 1.91714 0.00000 -0.00000 0.00002 0.00002 1.91716 A10 1.93094 -0.00001 0.00008 -0.00000 0.00008 1.93101 A11 1.94173 0.00000 -0.00007 -0.00001 -0.00009 1.94164 A12 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0.89176 D169 -2.41365 -0.00000 0.00759 0.00120 0.00880 -2.40485 D170 2.95957 0.00002 0.00436 0.00238 0.00674 2.96632 D171 -0.33901 0.00001 0.00751 0.00120 0.00871 -0.33030 D172 -0.21393 0.00000 -0.00310 -0.00120 -0.00430 -0.21823 D173 -2.41465 0.00002 -0.00317 -0.00139 -0.00457 -2.41922 D174 1.83319 -0.00001 -0.00310 -0.00145 -0.00454 1.82865 D175 -0.00084 0.00004 -0.00072 0.00014 -0.00058 -0.00142 D176 -3.11974 0.00003 -0.00109 0.00032 -0.00078 -3.12052 D177 3.13344 0.00004 -0.00060 0.00004 -0.00056 3.13288 D178 0.01454 0.00003 -0.00097 0.00022 -0.00076 0.01378 D179 2.98484 -0.00005 0.00126 0.00069 0.00193 2.98677 D180 0.30837 0.00007 -0.00415 -0.00118 -0.00531 0.30306 D181 -0.17875 -0.00004 0.00162 0.00052 0.00211 -0.17664 D182 -2.85522 0.00008 -0.00379 -0.00135 -0.00512 -2.86034 D183 -3.06939 -0.00015 -0.02530 -0.00709 -0.03239 -3.10178 D184 0.94368 -0.00013 -0.02612 -0.00703 -0.03315 0.91053 D185 -0.92364 -0.00008 -0.02518 -0.00709 -0.03227 -0.95591 D186 0.83421 0.00007 -0.01211 0.00212 -0.01000 0.82421 D187 -1.42206 -0.00003 -0.01259 0.00237 -0.01021 -1.43227 D188 2.98776 0.00006 -0.01281 0.00229 -0.01052 2.97724 D189 2.44192 -0.00002 -0.00759 0.00056 -0.00703 2.43490 D190 0.20591 0.00003 -0.00731 0.00073 -0.00658 0.19932 D191 -2.01869 0.00003 -0.00699 0.00077 -0.00622 -2.02490 D192 3.00008 -0.00002 0.00047 0.00040 0.00088 3.00096 D193 0.72125 0.00002 0.00077 0.00082 0.00159 0.72284 D194 -1.51168 0.00028 0.00173 0.00078 0.00250 -1.50918 D195 2.94335 0.00007 0.00165 0.00020 0.00185 2.94520 D196 -1.20100 0.00008 0.00132 0.00025 0.00156 -1.19944 D197 1.05303 0.00006 0.00176 0.00034 0.00210 1.05514 D198 -2.42095 -0.00001 -0.00373 0.00080 -0.00291 -2.42386 D199 -0.22090 0.00004 -0.00320 0.00062 -0.00259 -0.22349 D200 2.02887 -0.00001 -0.00233 0.00056 -0.00179 2.02708 Item Value Threshold Converged? Maximum Force 0.000422 0.002500 YES RMS Force 0.000051 0.001667 YES Maximum Displacement 0.071720 0.010000 NO RMS Displacement 0.013739 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H29N7O14P2)] Deg. of freedom 213 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.579860 4.265073 -0.342898 2 6 0 -3.130344 1.707632 0.413394 3 6 0 8.154277 1.579290 -1.278846 4 6 0 7.065005 0.921810 -2.095513 5 6 0 5.936629 0.437080 -1.563480 6 6 0 6.627891 1.027940 0.634685 7 6 0 -3.151054 -2.251014 -0.297193 8 6 0 2.217824 -2.096198 -1.577362 9 6 0 -4.020227 3.543286 -0.184547 10 6 0 -4.363336 4.845032 -0.604034 11 6 0 -5.089725 2.695598 0.119667 12 6 0 -4.470807 -1.788405 0.282955 13 6 0 2.565887 -1.053818 -0.536999 14 6 0 -5.438808 -1.225302 -0.767780 15 6 0 2.367901 0.391885 -1.030337 16 6 0 -6.261582 -0.225556 0.071935 17 6 0 3.207832 1.154340 0.013407 18 6 0 -5.195650 0.318568 1.032412 19 6 0 4.359346 0.147657 0.338008 20 6 0 7.798986 1.543877 0.198627 21 6 0 8.711727 2.060352 1.247896 22 7 0 -3.424222 5.755367 -0.969815 23 7 0 9.907993 2.574889 0.796557 24 7 0 -5.662418 5.189445 -0.668779 25 7 0 -6.394562 3.002378 0.055842 26 7 0 -2.805775 2.911475 0.004928 27 7 0 -4.502805 1.497097 0.487527 28 7 0 5.669062 0.482558 -0.187642 29 8 0 -6.232241 -2.283260 -1.294927 30 8 0 1.038302 0.787819 -1.182884 31 8 0 -7.212101 -0.934708 0.842245 32 8 0 2.361126 1.337015 1.139103 33 8 0 -0.945412 -2.221427 2.805075 34 8 0 0.668586 -5.387069 -0.222222 35 8 0 8.456064 2.023319 2.451821 36 8 0 -0.675932 -0.766428 0.692092 37 8 0 -0.545014 -3.528342 -1.666384 38 8 0 -4.250699 -0.720565 1.216637 39 8 0 3.953236 -1.116913 -0.189406 40 8 0 -2.331318 -2.803496 0.766328 41 8 0 1.972353 -3.401327 -0.975785 42 8 0 0.167349 -3.249492 0.839773 43 15 0 -0.962358 -2.118483 1.211828 44 15 0 0.476395 -3.852012 -0.647408 45 1 0 -7.615182 4.592984 -0.412737 46 1 0 -2.429238 0.925993 0.672284 47 1 0 9.116840 1.070285 -1.459841 48 1 0 8.311510 2.617412 -1.628785 49 1 0 7.214917 0.820724 -3.166430 50 1 0 5.181176 -0.063734 -2.155180 51 1 0 6.418153 1.022380 1.699575 52 1 0 -3.307169 -3.055069 -1.019306 53 1 0 -2.618647 -1.429384 -0.780823 54 1 0 3.050019 -2.245593 -2.268605 55 1 0 1.327623 -1.780333 -2.129266 56 1 0 -4.958076 -2.621403 0.804602 57 1 0 1.944936 -1.202456 0.355069 58 1 0 -4.890658 -0.705192 -1.564471 59 1 0 2.841011 0.505486 -2.014187 60 1 0 -6.730000 0.573675 -0.513432 61 1 0 3.597772 2.108757 -0.359623 62 1 0 -5.639264 0.577709 1.998050 63 1 0 4.466650 0.085079 1.428333 64 1 0 -3.719262 6.714442 -1.079733 65 1 0 -2.457674 5.567416 -0.747916 66 1 0 10.470603 3.052213 1.487001 67 1 0 10.042892 2.834841 -0.168748 68 1 0 -6.606536 -1.991720 -2.140996 69 1 0 0.576184 0.645571 -0.335580 70 1 0 -7.487399 -1.690831 0.292079 71 1 0 2.789585 1.945328 1.759679 72 1 0 -1.100024 -3.121320 3.139052 73 1 0 0.721919 -5.964064 -1.002427 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0939211 0.0316799 0.0255620 726 basis functions, 1396 primitive gaussians, 726 cartesian basis functions 173 alpha electrons 173 beta electrons nuclear repulsion energy 6165.9866804788 Hartrees. NAtoms= 73 NActive= 73 NUniq= 73 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 1.94D+04 ExpMxC= 2.91D+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) = -2936.90494109 A.U. after 10 cycles Convg = 0.4738D-08 -V/T = 2.0078 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000388422 RMS 0.000044039 Step number 79 out of a maximum of 421 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 4.36D+00 RLast= 6.93D-02 DXMaxT set to 9.41D-01 Eigenvalues --- 0.00053 0.00119 0.00168 0.00207 0.00319 Eigenvalues --- 0.00366 0.00451 0.00484 0.00533 0.00597 Eigenvalues --- 0.00679 0.00838 0.00926 0.00987 0.01209 Eigenvalues --- 0.01226 0.01420 0.01508 0.01632 0.01839 Eigenvalues --- 0.01880 0.01984 0.02120 0.02195 0.02237 Eigenvalues --- 0.02278 0.02332 0.02341 0.02379 0.02411 Eigenvalues --- 0.02470 0.02611 0.02649 0.02718 0.02840 Eigenvalues --- 0.02901 0.03037 0.03163 0.03262 0.03306 Eigenvalues --- 0.03638 0.03704 0.03880 0.04112 0.04340 Eigenvalues --- 0.04390 0.04485 0.04614 0.04890 0.05057 Eigenvalues --- 0.05092 0.05129 0.05330 0.05389 0.05593 Eigenvalues --- 0.05625 0.05658 0.05766 0.05870 0.05941 Eigenvalues --- 0.05950 0.06083 0.06262 0.06333 0.06510 Eigenvalues --- 0.07102 0.07117 0.07140 0.07339 0.07664 Eigenvalues --- 0.07969 0.08425 0.08535 0.09089 0.09977 Eigenvalues --- 0.10111 0.10328 0.11135 0.12000 0.12056 Eigenvalues --- 0.13046 0.13616 0.13838 0.14264 0.14699 Eigenvalues --- 0.14986 0.15481 0.15562 0.15820 0.15948 Eigenvalues --- 0.15970 0.15985 0.15998 0.16000 0.16008 Eigenvalues --- 0.16013 0.16030 0.16047 0.16085 0.16133 Eigenvalues --- 0.16190 0.16308 0.16660 0.16775 0.17372 Eigenvalues --- 0.17660 0.18160 0.18513 0.19413 0.19767 Eigenvalues --- 0.20049 0.20555 0.20921 0.21606 0.21985 Eigenvalues --- 0.22664 0.22968 0.23332 0.23463 0.23553 Eigenvalues --- 0.23863 0.24002 0.24621 0.24897 0.24971 Eigenvalues --- 0.25003 0.25020 0.25070 0.25216 0.25507 Eigenvalues --- 0.25756 0.25865 0.26816 0.27393 0.27656 Eigenvalues --- 0.28073 0.28103 0.28663 0.29296 0.29941 Eigenvalues --- 0.31145 0.31973 0.33888 0.34014 0.34077 Eigenvalues --- 0.34197 0.34221 0.34247 0.34269 0.34297 Eigenvalues --- 0.34311 0.34355 0.34475 0.34505 0.34596 Eigenvalues --- 0.34679 0.34763 0.35433 0.37143 0.37646 Eigenvalues --- 0.38481 0.38812 0.39607 0.40273 0.40692 Eigenvalues --- 0.41050 0.41621 0.41825 0.42329 0.43255 Eigenvalues --- 0.43390 0.44130 0.44530 0.48374 0.48403 Eigenvalues --- 0.49203 0.49566 0.50069 0.50510 0.50924 Eigenvalues --- 0.51109 0.51232 0.51438 0.51559 0.52174 Eigenvalues --- 0.52856 0.53172 0.53624 0.54924 0.55352 Eigenvalues --- 0.55744 0.55854 0.56844 0.57160 0.57444 Eigenvalues --- 0.60948 0.61140 0.61156 0.63276 0.64705 Eigenvalues --- 0.66553 0.71027 0.76882 0.78500 0.79143 Eigenvalues --- 0.90994 0.94241 0.95229 0.96187 0.98680 Eigenvalues --- 0.99780 1.00110 1.210141000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.338 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.62190 0.41243 -2.11117 0.90561 0.92543 DIIS coeff's: -0.75320 0.06135 0.11850 -0.53351 0.23535 DIIS coeff's: 0.11730 Cosine: 0.673 > 0.500 Length: 1.603 GDIIS step was calculated using 11 of the last 28 vectors. Iteration 1 RMS(Cart)= 0.00664329 RMS(Int)= 0.00005494 Iteration 2 RMS(Cart)= 0.00006398 RMS(Int)= 0.00000641 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000641 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.53700 -0.00000 -0.00000 0.00001 0.00001 2.53700 R2 2.52668 0.00000 0.00001 -0.00002 -0.00001 2.52666 R3 2.05650 0.00000 -0.00002 0.00000 -0.00002 2.05648 R4 2.47938 -0.00000 -0.00002 -0.00001 -0.00003 2.47935 R5 2.62765 0.00004 0.00014 -0.00003 0.00012 2.62777 R6 2.04364 0.00002 -0.00002 0.00001 -0.00001 2.04363 R7 2.85701 -0.00001 -0.00008 -0.00002 -0.00009 2.85692 R8 2.87239 -0.00001 -0.00001 -0.00002 -0.00003 2.87236 R9 2.08588 -0.00001 0.00013 -0.00001 0.00012 2.08599 R10 2.09144 0.00002 -0.00006 0.00001 -0.00005 2.09139 R11 2.52917 -0.00000 0.00002 -0.00001 0.00001 2.52917 R12 2.05238 0.00001 -0.00003 0.00001 -0.00002 2.05236 R13 2.65006 0.00006 0.00002 0.00003 0.00005 2.65012 R14 2.04548 0.00001 -0.00002 0.00001 -0.00001 2.04547 R15 2.55484 -0.00002 -0.00011 -0.00001 -0.00012 2.55472 R16 2.60002 0.00006 0.00018 0.00002 0.00020 2.60021 R17 2.05104 0.00000 -0.00006 0.00001 -0.00005 2.05099 R18 2.86113 -0.00001 -0.00001 -0.00003 -0.00003 2.86109 R19 2.74387 0.00012 -0.00002 0.00017 0.00014 2.74401 R20 2.06346 0.00000 -0.00003 -0.00000 -0.00003 2.06343 R21 2.06355 0.00000 0.00008 -0.00004 0.00004 2.06359 R22 2.85971 -0.00003 -0.00005 -0.00014 -0.00020 2.85952 R23 2.75506 -0.00001 -0.00022 0.00005 -0.00017 2.75489 R24 2.06377 0.00001 0.00003 0.00002 0.00005 2.06382 R25 2.06735 -0.00000 0.00002 -0.00004 -0.00002 2.06733 R26 2.66460 -0.00000 0.00005 -0.00001 0.00004 2.66464 R27 2.64220 0.00001 -0.00005 0.00002 -0.00003 2.64218 R28 2.61164 -0.00003 -0.00006 -0.00002 -0.00008 2.61156 R29 2.56644 0.00008 -0.00030 0.00006 -0.00024 2.56620 R30 2.54267 -0.00002 0.00001 0.00000 0.00001 2.54267 R31 2.53589 0.00001 0.00008 0.00000 0.00008 2.53597 R32 2.61589 0.00005 0.00005 -0.00001 0.00004 2.61593 R33 2.90192 -0.00000 -0.00008 0.00002 -0.00005 2.90187 R34 2.71259 0.00001 0.00038 -0.00002 0.00036 2.71295 R35 2.07305 -0.00001 -0.00008 0.00002 -0.00006 2.07299 R36 2.91081 -0.00003 0.00006 0.00003 0.00009 2.91091 R37 2.70537 -0.00005 -0.00014 -0.00004 -0.00018 2.70520 R38 2.07307 -0.00002 0.00002 0.00001 0.00003 2.07310 R39 2.91629 -0.00004 -0.00012 0.00001 -0.00011 2.91618 R40 2.69025 -0.00000 -0.00012 0.00006 -0.00006 2.69019 R41 2.07500 -0.00001 0.00004 -0.00004 0.00000 2.07501 R42 2.91301 -0.00004 -0.00011 -0.00004 -0.00015 2.91286 R43 2.63742 0.00000 -0.00004 -0.00003 -0.00007 2.63735 R44 2.07414 -0.00003 -0.00004 -0.00002 -0.00006 2.07408 R45 2.89985 0.00004 0.00003 0.00004 0.00007 2.89993 R46 2.67232 0.00010 0.00030 0.00004 0.00034 2.67266 R47 2.07081 -0.00002 -0.00007 0.00001 -0.00007 2.07075 R48 2.95472 0.00002 0.00005 0.00017 0.00022 2.95495 R49 2.68412 0.00010 0.00013 0.00005 0.00018 2.68431 R50 2.07191 -0.00002 0.00001 -0.00000 0.00001 2.07192 R51 2.78109 0.00005 -0.00018 0.00008 -0.00010 2.78098 R52 2.67693 0.00001 0.00020 -0.00011 0.00008 2.67701 R53 2.06699 -0.00001 0.00005 -0.00004 0.00001 2.06700 R54 2.74096 -0.00008 -0.00019 -0.00011 -0.00030 2.74066 R55 2.70054 0.00004 0.00002 0.00007 0.00009 2.70063 R56 2.07374 -0.00001 0.00001 -0.00000 0.00001 2.07376 R57 2.80343 0.00005 0.00018 0.00004 0.00022 2.80365 R58 2.60447 0.00008 -0.00077 0.00011 -0.00067 2.60380 R59 2.32687 -0.00005 0.00012 -0.00005 0.00007 2.32694 R60 1.90755 0.00003 -0.00011 0.00002 -0.00008 1.90747 R61 1.90739 0.00003 -0.00012 0.00003 -0.00009 1.90730 R62 1.90954 0.00002 -0.00012 0.00000 -0.00012 1.90942 R63 1.90627 0.00004 -0.00014 0.00001 -0.00013 1.90614 R64 1.83306 -0.00001 0.00003 -0.00001 0.00002 1.83308 R65 1.84353 0.00001 -0.00004 -0.00000 -0.00004 1.84350 R66 1.84207 0.00001 0.00002 -0.00000 0.00002 1.84208 R67 1.83093 -0.00001 0.00004 -0.00001 0.00003 1.83096 R68 3.01725 0.00018 0.00022 0.00003 0.00024 3.01749 R69 1.83727 0.00002 -0.00001 0.00002 0.00001 1.83728 R70 3.03189 -0.00017 -0.00032 -0.00011 -0.00043 3.03146 R71 1.83652 -0.00001 -0.00015 0.00004 -0.00012 1.83641 R72 2.79029 0.00004 -0.00010 0.00003 -0.00007 2.79021 R73 2.79421 -0.00003 -0.00016 0.00005 -0.00011 2.79410 R74 3.01277 0.00003 0.00018 -0.00000 0.00018 3.01295 R75 3.01696 0.00021 0.00010 0.00019 0.00029 3.01725 R76 3.10159 -0.00023 0.00019 -0.00022 -0.00003 3.10156 R77 3.08798 -0.00014 0.00015 -0.00019 -0.00004 3.08794 A1 2.24968 -0.00000 -0.00001 0.00000 -0.00001 2.24967 A2 2.01207 0.00000 -0.00001 0.00002 0.00001 2.01207 A3 2.02144 0.00000 0.00002 -0.00002 0.00000 2.02144 A4 1.98198 0.00001 -0.00003 -0.00000 -0.00003 1.98195 A5 2.18624 -0.00003 -0.00002 -0.00007 -0.00009 2.18615 A6 2.11495 0.00003 0.00005 0.00007 0.00012 2.11507 A7 1.92465 0.00000 0.00002 0.00002 0.00005 1.92470 A8 1.91684 0.00001 -0.00003 0.00004 0.00000 1.91684 A9 1.91716 0.00000 0.00009 -0.00009 0.00000 1.91716 A10 1.93101 -0.00001 0.00000 -0.00004 -0.00004 1.93098 A11 1.94164 0.00001 -0.00004 0.00007 0.00003 1.94167 A12 1.83052 -0.00000 -0.00005 0.00000 -0.00005 1.83047 A13 2.15341 0.00001 0.00004 0.00001 0.00005 2.15346 A14 2.06424 -0.00000 -0.00004 0.00002 -0.00002 2.06421 A15 2.06535 -0.00001 -0.00000 -0.00003 -0.00003 2.06532 A16 2.14019 -0.00000 0.00008 -0.00001 0.00007 2.14026 A17 2.13968 -0.00000 -0.00019 0.00004 -0.00015 2.13952 A18 2.00221 0.00000 0.00015 -0.00004 0.00010 2.00231 A19 2.16779 -0.00001 0.00005 0.00001 0.00007 2.16785 A20 2.07807 0.00001 -0.00005 0.00002 -0.00003 2.07804 A21 2.03723 -0.00000 0.00001 -0.00004 -0.00003 2.03720 A22 1.90468 -0.00004 0.00041 -0.00030 0.00011 1.90479 A23 1.93239 0.00003 0.00042 0.00001 0.00044 1.93283 A24 1.94422 -0.00005 -0.00059 -0.00001 -0.00060 1.94361 A25 1.85972 0.00001 -0.00048 0.00021 -0.00026 1.85945 A26 1.91287 0.00004 0.00008 0.00007 0.00015 1.91301 A27 1.90802 0.00001 0.00016 0.00003 0.00019 1.90820 A28 1.95161 -0.00006 -0.00051 0.00014 -0.00037 1.95125 A29 1.93275 0.00000 0.00044 -0.00002 0.00042 1.93317 A30 1.91251 0.00001 -0.00049 -0.00004 -0.00053 1.91198 A31 1.84109 0.00008 0.00047 0.00008 0.00055 1.84164 A32 1.90670 -0.00002 0.00016 -0.00019 -0.00003 1.90668 A33 1.91797 -0.00000 -0.00003 0.00002 -0.00001 1.91796 A34 2.02451 0.00002 0.00008 -0.00002 0.00006 2.02457 A35 2.31402 -0.00002 -0.00009 -0.00002 -0.00011 2.31391 A36 1.94461 0.00001 0.00002 0.00004 0.00006 1.94467 A37 2.13020 -0.00000 -0.00006 -0.00000 -0.00007 2.13013 A38 2.07780 0.00001 0.00005 -0.00002 0.00003 2.07783 A39 2.07497 -0.00000 0.00002 0.00003 0.00005 2.07502 A40 2.20784 -0.00004 -0.00018 0.00004 -0.00013 2.20770 A41 1.83218 0.00000 0.00003 -0.00005 -0.00002 1.83215 A42 2.24317 0.00003 0.00014 0.00001 0.00016 2.24332 A43 1.98158 0.00001 0.00028 0.00008 0.00036 1.98194 A44 1.92077 -0.00001 -0.00044 -0.00003 -0.00047 1.92030 A45 1.91492 0.00001 0.00042 -0.00005 0.00038 1.91530 A46 1.84308 0.00001 -0.00019 0.00023 0.00005 1.84313 A47 1.90056 -0.00001 -0.00004 -0.00007 -0.00011 1.90045 A48 1.90042 -0.00001 -0.00007 -0.00017 -0.00024 1.90018 A49 1.97877 -0.00004 0.00007 -0.00024 -0.00018 1.97859 A50 1.93848 0.00001 0.00069 -0.00013 0.00056 1.93903 A51 1.91296 0.00002 -0.00049 0.00012 -0.00037 1.91259 A52 1.81696 0.00004 -0.00022 0.00009 -0.00012 1.81684 A53 1.89110 -0.00002 0.00007 -0.00002 0.00005 1.89115 A54 1.92316 -0.00000 -0.00010 0.00018 0.00007 1.92324 A55 1.77350 0.00001 0.00003 -0.00008 -0.00006 1.77344 A56 1.90941 -0.00001 -0.00015 0.00002 -0.00014 1.90927 A57 1.93421 0.00000 -0.00000 0.00003 0.00003 1.93424 A58 1.96684 0.00000 -0.00002 0.00007 0.00005 1.96689 A59 1.93274 -0.00001 0.00003 0.00003 0.00006 1.93280 A60 1.94075 0.00001 0.00011 -0.00007 0.00004 1.94078 A61 1.74907 -0.00001 -0.00025 0.00007 -0.00018 1.74889 A62 2.00834 -0.00002 -0.00010 0.00009 -0.00002 2.00832 A63 1.90586 0.00001 -0.00006 0.00001 -0.00005 1.90581 A64 2.04067 0.00001 0.00020 0.00010 0.00031 2.04098 A65 1.89745 0.00003 0.00023 0.00001 0.00025 1.89769 A66 1.85804 -0.00001 -0.00002 -0.00026 -0.00028 1.85775 A67 1.77209 0.00001 0.00006 0.00000 0.00006 1.77216 A68 1.90698 -0.00002 -0.00022 0.00004 -0.00018 1.90681 A69 1.99295 0.00000 0.00026 -0.00005 0.00021 1.99315 A70 1.87944 0.00000 -0.00004 -0.00016 -0.00020 1.87924 A71 1.95266 0.00000 0.00010 0.00004 0.00014 1.95281 A72 1.94917 0.00000 -0.00016 0.00011 -0.00005 1.94912 A73 1.79609 0.00002 -0.00002 0.00012 0.00011 1.79620 A74 1.84983 -0.00000 -0.00029 -0.00001 -0.00030 1.84953 A75 1.97576 -0.00000 0.00029 -0.00003 0.00026 1.97602 A76 1.93616 -0.00003 0.00002 -0.00002 0.00001 1.93616 A77 1.94890 0.00001 0.00011 0.00003 0.00014 1.94904 A78 1.94948 0.00000 -0.00012 -0.00008 -0.00020 1.94928 A79 1.95976 0.00001 0.00025 0.00005 0.00030 1.96006 A80 1.85945 -0.00002 -0.00012 -0.00000 -0.00013 1.85932 A81 1.93355 0.00003 -0.00033 0.00025 -0.00009 1.93347 A82 1.89815 0.00003 0.00008 0.00005 0.00013 1.89828 A83 1.90506 -0.00002 0.00011 -0.00002 0.00009 1.90515 A84 1.90660 -0.00003 0.00001 -0.00033 -0.00032 1.90628 A85 2.02763 0.00000 0.00000 0.00015 0.00015 2.02778 A86 1.85857 -0.00002 -0.00008 0.00002 -0.00006 1.85852 A87 1.89125 -0.00000 0.00013 -0.00024 -0.00010 1.89114 A88 1.90411 0.00002 -0.00003 0.00013 0.00010 1.90421 A89 1.85975 0.00000 -0.00002 -0.00004 -0.00007 1.85968 A90 1.92199 0.00001 0.00001 -0.00003 -0.00003 1.92196 A91 2.12337 0.00002 0.00007 -0.00001 0.00006 2.12343 A92 2.13598 -0.00003 -0.00002 0.00005 0.00003 2.13601 A93 2.02381 0.00001 -0.00006 -0.00003 -0.00010 2.02372 A94 2.01793 -0.00003 0.00010 0.00002 0.00011 2.01804 A95 2.15715 0.00001 -0.00015 -0.00001 -0.00016 2.15699 A96 2.10789 0.00001 0.00007 -0.00000 0.00007 2.10795 A97 2.05339 -0.00001 0.00091 -0.00014 0.00075 2.05414 A98 2.06933 -0.00000 0.00093 -0.00010 0.00081 2.07014 A99 2.07231 -0.00001 0.00108 -0.00016 0.00091 2.07321 A100 2.02179 -0.00001 0.00114 -0.00010 0.00110 2.02288 A101 2.12428 -0.00004 0.00115 -0.00008 0.00114 2.12541 A102 2.04616 -0.00001 0.00098 -0.00009 0.00095 2.04712 A103 2.06220 -0.00001 -0.00007 0.00003 -0.00004 2.06215 A104 1.94425 0.00002 0.00013 -0.00004 0.00010 1.94435 A105 1.81807 0.00001 0.00004 -0.00002 0.00002 1.81810 A106 1.84755 -0.00003 -0.00006 0.00004 -0.00001 1.84754 A107 2.22140 -0.00002 -0.00033 0.00014 -0.00018 2.22122 A108 2.20448 0.00005 0.00050 -0.00007 0.00044 2.20492 A109 2.05586 -0.00002 -0.00012 -0.00001 -0.00012 2.05574 A110 2.11805 -0.00003 -0.00014 -0.00012 -0.00023 2.11782 A111 2.09924 0.00005 0.00007 0.00003 0.00011 2.09935 A112 1.89091 0.00000 -0.00002 0.00004 0.00002 1.89093 A113 1.89123 -0.00007 0.00017 -0.00025 -0.00008 1.89115 A114 1.84562 0.00004 0.00008 0.00001 0.00009 1.84571 A115 1.90155 0.00000 0.00002 -0.00010 -0.00008 1.90147 A116 1.98315 -0.00001 -0.00006 -0.00007 -0.00013 1.98302 A117 1.94107 -0.00006 0.00084 -0.00004 0.00080 1.94186 A118 1.93780 -0.00000 -0.00000 -0.00010 -0.00010 1.93770 A119 1.90286 -0.00001 -0.00028 -0.00016 -0.00042 1.90244 A120 2.12463 -0.00003 0.00028 -0.00023 0.00005 2.12468 A121 2.08903 -0.00039 -0.00014 0.00007 -0.00007 2.08897 A122 2.20255 0.00014 -0.00086 0.00047 -0.00039 2.20217 A123 1.99130 0.00000 -0.00079 0.00015 -0.00064 1.99066 A124 1.83408 -0.00000 -0.00009 -0.00037 -0.00047 1.83361 A125 1.74616 0.00004 0.00084 0.00019 0.00103 1.74719 A126 2.05064 -0.00002 0.00116 -0.00005 0.00111 2.05175 A127 2.00169 0.00001 -0.00009 -0.00017 -0.00026 2.00143 A128 1.80452 -0.00002 -0.00109 0.00028 -0.00081 1.80370 A129 2.06555 -0.00009 0.00092 0.00005 0.00097 2.06652 A130 1.78478 0.00026 -0.00019 -0.00005 -0.00024 1.78455 A131 1.70545 -0.00005 -0.00051 -0.00024 -0.00076 1.70469 A132 2.03056 -0.00004 0.00008 -0.00025 -0.00017 2.03039 A133 1.99965 0.00009 -0.00088 0.00021 -0.00067 1.99897 A134 1.83415 -0.00017 0.00055 0.00029 0.00084 1.83499 D1 0.00299 -0.00000 0.00002 -0.00015 -0.00013 0.00286 D2 -3.14040 0.00000 0.00010 -0.00004 0.00006 -3.14034 D3 0.00579 0.00000 -0.00013 0.00018 0.00005 0.00584 D4 -3.13400 -0.00001 -0.00020 0.00006 -0.00015 -3.13415 D5 0.01559 -0.00001 -0.00022 -0.00005 -0.00028 0.01532 D6 -3.13078 -0.00002 -0.00065 0.00033 -0.00032 -3.13110 D7 -0.02627 0.00000 0.00013 0.00030 0.00043 -0.02584 D8 -3.02467 -0.00002 -0.00079 -0.00059 -0.00138 -3.02604 D9 3.11988 0.00001 0.00053 -0.00006 0.00047 3.12035 D10 0.12148 -0.00001 -0.00038 -0.00096 -0.00133 0.12015 D11 0.04328 0.00001 -0.00345 0.00006 -0.00340 0.03988 D12 -3.07698 0.00002 -0.00348 0.00019 -0.00329 -3.08028 D13 2.17578 0.00000 -0.00345 0.00004 -0.00341 2.17237 D14 -0.94449 0.00000 -0.00348 0.00017 -0.00330 -0.94779 D15 -2.10278 -0.00000 -0.00348 0.00002 -0.00346 -2.10624 D16 1.06014 0.00000 -0.00351 0.00015 -0.00336 1.05679 D17 -0.04291 -0.00001 0.00345 -0.00004 0.00341 -0.03950 D18 3.09098 -0.00001 0.00324 -0.00027 0.00297 3.09395 D19 -2.16702 -0.00001 0.00347 -0.00007 0.00339 -2.16363 D20 0.96687 -0.00002 0.00326 -0.00030 0.00296 0.96982 D21 2.08877 -0.00000 0.00355 -0.00009 0.00346 2.09223 D22 -1.06052 -0.00001 0.00335 -0.00033 0.00302 -1.05750 D23 -0.01327 0.00000 0.00101 -0.00006 0.00096 -0.01232 D24 -3.10143 0.00001 0.00028 0.00026 0.00054 -3.10089 D25 3.10698 -0.00000 0.00104 -0.00019 0.00086 3.10783 D26 0.01882 0.00001 0.00031 0.00012 0.00044 0.01926 D27 -0.02207 -0.00001 0.00182 0.00003 0.00186 -0.02021 D28 2.96822 -0.00001 0.00074 -0.00074 0.00001 2.96823 D29 3.06996 -0.00002 0.00250 -0.00025 0.00224 3.07220 D30 -0.22293 -0.00002 0.00141 -0.00103 0.00039 -0.22254 D31 0.01328 0.00000 -0.00107 0.00003 -0.00104 0.01224 D32 -3.12108 0.00000 -0.00088 0.00025 -0.00063 -3.12171 D33 3.13969 -0.00000 -0.00052 -0.00025 -0.00076 3.13893 D34 0.00533 -0.00000 -0.00033 -0.00003 -0.00035 0.00498 D35 0.02193 0.00001 -0.00179 -0.00002 -0.00181 0.02012 D36 -2.97006 0.00002 -0.00071 0.00076 0.00006 -2.97001 D37 -3.10481 0.00002 -0.00232 0.00025 -0.00208 -3.10689 D38 0.18639 0.00003 -0.00125 0.00102 -0.00022 0.18617 D39 -3.10875 -0.00000 0.00118 -0.00087 0.00031 -3.10843 D40 1.11294 -0.00001 0.00154 -0.00120 0.00035 1.11329 D41 -0.97782 0.00000 0.00164 -0.00094 0.00070 -0.97712 D42 -1.06713 0.00000 0.00110 -0.00078 0.00031 -1.06682 D43 -3.12863 -0.00000 0.00146 -0.00111 0.00035 -3.12829 D44 1.06379 0.00001 0.00155 -0.00085 0.00070 1.06450 D45 1.06004 0.00000 0.00119 -0.00075 0.00044 1.06048 D46 -1.00146 -0.00001 0.00155 -0.00107 0.00048 -1.00098 D47 -3.09222 0.00001 0.00164 -0.00081 0.00083 -3.09139 D48 -2.00461 0.00003 0.00385 -0.00089 0.00297 -2.00165 D49 2.19139 0.00001 0.00340 -0.00087 0.00254 2.19393 D50 0.12877 -0.00003 0.00344 -0.00105 0.00238 0.13116 D51 -2.80114 0.00010 0.00131 0.00082 0.00214 -2.79900 D52 1.44339 0.00008 0.00108 0.00095 0.00203 1.44542 D53 -0.68576 0.00006 0.00109 0.00072 0.00181 -0.68395 D54 1.43423 0.00004 0.00077 0.00064 0.00141 1.43564 D55 -0.60443 0.00002 0.00053 0.00077 0.00129 -0.60313 D56 -2.73358 0.00000 0.00054 0.00054 0.00108 -2.73250 D57 -0.68437 0.00004 0.00085 0.00065 0.00150 -0.68287 D58 -2.72303 0.00001 0.00061 0.00078 0.00138 -2.72164 D59 1.43100 -0.00000 0.00062 0.00055 0.00117 1.43218 D60 1.67571 0.00002 0.00248 -0.00105 0.00143 1.67714 D61 -2.50530 0.00004 0.00302 -0.00094 0.00208 -2.50321 D62 -0.44442 0.00006 0.00332 -0.00096 0.00236 -0.44206 D63 -3.10519 -0.00000 -0.00041 -0.00000 -0.00041 -3.10560 D64 0.01391 0.00000 -0.00011 0.00016 0.00005 0.01396 D65 0.04671 -0.00000 -0.00116 -0.00004 -0.00120 0.04551 D66 -3.11738 0.00000 -0.00086 0.00013 -0.00074 -3.11812 D67 -0.00497 -0.00000 -0.00001 -0.00014 -0.00015 -0.00512 D68 3.13318 -0.00001 -0.00077 0.00037 -0.00040 3.13278 D69 3.12847 -0.00000 0.00058 -0.00011 0.00047 3.12895 D70 -0.01656 -0.00001 -0.00017 0.00040 0.00023 -0.01634 D71 3.13272 0.00001 0.00097 -0.00018 0.00079 3.13350 D72 0.00107 0.00001 0.00024 -0.00022 0.00002 0.00109 D73 -2.93220 0.00002 -0.00357 0.00049 -0.00308 -2.93528 D74 -0.23432 -0.00002 0.00353 -0.00050 0.00303 -0.23129 D75 0.23185 0.00002 -0.00387 0.00033 -0.00354 0.22831 D76 2.92974 -0.00003 0.00323 -0.00066 0.00257 2.93231 D77 -0.01316 0.00000 0.00011 -0.00004 0.00007 -0.01309 D78 3.10665 0.00000 0.00040 0.00012 0.00052 3.10717 D79 -0.00441 0.00000 0.00012 -0.00002 0.00010 -0.00431 D80 3.14144 0.00001 0.00105 -0.00064 0.00041 -3.14134 D81 0.02437 0.00000 0.00003 -0.00040 -0.00037 0.02400 D82 3.02458 0.00002 0.00084 0.00050 0.00134 3.02592 D83 -3.12076 -0.00000 -0.00074 0.00012 -0.00063 -3.12139 D84 -0.12055 0.00001 0.00006 0.00102 0.00109 -0.11946 D85 -2.64784 0.00002 0.00007 0.00034 0.00042 -2.64743 D86 1.55254 0.00002 0.00015 0.00029 0.00044 1.55299 D87 -0.59351 0.00001 0.00012 0.00035 0.00047 -0.59305 D88 -0.54197 0.00001 -0.00043 0.00050 0.00007 -0.54190 D89 -2.62477 0.00001 -0.00036 0.00046 0.00010 -2.62467 D90 1.51236 0.00001 -0.00039 0.00051 0.00012 1.51249 D91 1.49646 -0.00000 -0.00063 0.00039 -0.00024 1.49622 D92 -0.58634 -0.00000 -0.00056 0.00035 -0.00021 -0.58655 D93 -2.73240 -0.00001 -0.00059 0.00040 -0.00019 -2.73258 D94 2.37694 -0.00002 0.00042 -0.00061 -0.00019 2.37675 D95 0.23182 -0.00003 0.00044 -0.00083 -0.00039 0.23143 D96 -1.80670 -0.00002 0.00062 -0.00079 -0.00017 -1.80687 D97 -2.83466 -0.00002 -0.00169 0.00036 -0.00133 -2.83599 D98 1.24393 -0.00001 -0.00171 0.00013 -0.00157 1.24236 D99 -0.84362 0.00001 -0.00157 0.00041 -0.00116 -0.84478 D100 -0.72593 -0.00000 -0.00095 0.00013 -0.00083 -0.72675 D101 -2.93052 0.00000 -0.00097 -0.00009 -0.00107 -2.93159 D102 1.26511 0.00002 -0.00083 0.00018 -0.00065 1.26445 D103 1.32091 0.00000 -0.00115 0.00037 -0.00078 1.32013 D104 -0.88368 0.00001 -0.00117 0.00015 -0.00102 -0.88470 D105 -2.97124 0.00003 -0.00103 0.00042 -0.00060 -2.97184 D106 2.73836 -0.00002 0.00165 0.00021 0.00186 2.74022 D107 0.60287 0.00000 0.00133 0.00051 0.00184 0.60471 D108 -1.42162 0.00000 0.00141 0.00040 0.00181 -1.41981 D109 0.62847 -0.00000 0.00035 -0.00008 0.00027 0.62875 D110 -1.35354 0.00000 0.00045 0.00009 0.00054 -1.35300 D111 2.73282 0.00001 0.00064 -0.00005 0.00059 2.73341 D112 2.66997 -0.00001 0.00017 -0.00007 0.00010 2.67008 D113 0.68796 -0.00001 0.00027 0.00010 0.00037 0.68833 D114 -1.50887 0.00000 0.00046 -0.00004 0.00042 -1.50845 D115 -1.42692 -0.00000 0.00032 -0.00008 0.00024 -1.42668 D116 2.87426 -0.00000 0.00042 0.00008 0.00051 2.87476 D117 0.67743 0.00001 0.00061 -0.00006 0.00056 0.67799 D118 -2.80726 0.00001 -0.00238 0.00055 -0.00183 -2.80908 D119 1.51685 0.00001 -0.00231 0.00060 -0.00171 1.51514 D120 -0.66509 0.00001 -0.00242 0.00056 -0.00186 -0.66695 D121 0.57495 -0.00001 0.00024 -0.00072 -0.00048 0.57447 D122 -1.45922 0.00002 0.00034 -0.00075 -0.00041 -1.45963 D123 2.68128 0.00002 0.00051 -0.00063 -0.00011 2.68117 D124 2.75759 -0.00003 0.00004 -0.00050 -0.00046 2.75712 D125 0.72342 -0.00001 0.00014 -0.00053 -0.00040 0.72303 D126 -1.41927 -0.00001 0.00031 -0.00041 -0.00010 -1.41936 D127 -1.42250 -0.00002 0.00034 -0.00077 -0.00043 -1.42293 D128 2.82652 0.00001 0.00044 -0.00080 -0.00036 2.82616 D129 0.68383 0.00001 0.00061 -0.00067 -0.00006 0.68377 D130 0.96771 0.00001 0.00157 0.00013 0.00171 0.96942 D131 -1.07784 0.00003 0.00184 -0.00011 0.00173 -1.07611 D132 3.08153 -0.00000 0.00142 0.00001 0.00143 3.08296 D133 1.56031 0.00001 0.00016 -0.00041 -0.00025 1.56007 D134 -0.51592 -0.00001 -0.00000 -0.00049 -0.00049 -0.51641 D135 -2.58780 0.00002 0.00024 -0.00023 0.00001 -2.58779 D136 -2.72034 -0.00000 -0.00007 -0.00042 -0.00049 -2.72083 D137 1.48661 -0.00003 -0.00023 -0.00050 -0.00074 1.48588 D138 -0.58527 -0.00000 0.00001 -0.00024 -0.00023 -0.58550 D139 -0.57212 0.00000 -0.00023 -0.00037 -0.00060 -0.57272 D140 -2.64835 -0.00002 -0.00039 -0.00045 -0.00084 -2.64920 D141 1.56295 0.00000 -0.00015 -0.00019 -0.00034 1.56261 D142 -0.60258 -0.00001 0.00035 -0.00039 -0.00004 -0.60262 D143 -2.51363 -0.00001 0.00040 -0.00033 0.00007 -2.51356 D144 1.61920 -0.00001 0.00040 -0.00035 0.00006 1.61926 D145 1.87532 0.00001 0.00038 0.00131 0.00168 1.87700 D146 -0.24899 -0.00000 0.00048 0.00102 0.00150 -0.24748 D147 -2.31617 0.00001 0.00045 0.00117 0.00162 -2.31455 D148 -2.43621 -0.00000 0.00005 0.00135 0.00140 -2.43482 D149 1.72267 -0.00001 0.00015 0.00106 0.00122 1.72388 D150 -0.34452 0.00000 0.00012 0.00121 0.00133 -0.34319 D151 -0.24932 -0.00001 -0.00001 0.00125 0.00124 -0.24808 D152 -2.37362 -0.00002 0.00009 0.00096 0.00106 -2.37256 D153 1.84238 -0.00001 0.00006 0.00111 0.00117 1.84355 D154 -2.96920 0.00002 -0.00533 0.00104 -0.00428 -2.97349 D155 1.37663 0.00001 -0.00516 0.00091 -0.00425 1.37237 D156 -0.80995 0.00002 -0.00524 0.00095 -0.00429 -0.81423 D157 -2.27422 0.00004 -0.00049 0.00077 0.00029 -2.27394 D158 1.03855 0.00002 -0.00151 -0.00031 -0.00182 1.03673 D159 -0.22085 0.00004 -0.00044 0.00083 0.00039 -0.22046 D160 3.09192 0.00002 -0.00146 -0.00025 -0.00171 3.09021 D161 1.85782 0.00001 -0.00031 0.00044 0.00013 1.85796 D162 -1.11259 -0.00001 -0.00133 -0.00064 -0.00197 -1.11456 D163 0.18480 0.00002 -0.00030 0.00083 0.00053 0.18533 D164 -1.93123 0.00001 -0.00058 0.00075 0.00018 -1.93105 D165 2.27424 0.00003 -0.00076 0.00094 0.00018 2.27442 D166 -1.20824 0.00001 0.00196 0.00038 0.00234 -1.20590 D167 1.77834 0.00000 0.00084 -0.00042 0.00042 1.77876 D168 0.89176 -0.00001 0.00183 0.00062 0.00245 0.89421 D169 -2.40485 -0.00001 0.00071 -0.00018 0.00053 -2.40432 D170 2.96632 0.00001 0.00181 0.00062 0.00243 2.96875 D171 -0.33030 0.00000 0.00069 -0.00017 0.00051 -0.32979 D172 -0.21823 0.00000 -0.00114 -0.00095 -0.00209 -0.22032 D173 -2.41922 0.00000 -0.00107 -0.00123 -0.00230 -2.42152 D174 1.82865 -0.00001 -0.00103 -0.00123 -0.00226 1.82639 D175 -0.00142 0.00005 0.00019 0.00077 0.00096 -0.00046 D176 -3.12052 0.00002 -0.00071 0.00062 -0.00010 -3.12062 D177 3.13288 0.00005 -0.00000 0.00055 0.00055 3.13342 D178 0.01378 0.00002 -0.00091 0.00040 -0.00051 0.01327 D179 2.98677 -0.00006 0.00184 -0.00026 0.00156 2.98833 D180 0.30306 0.00007 -0.00673 0.00042 -0.00630 0.29676 D181 -0.17664 -0.00004 0.00272 -0.00011 0.00259 -0.17405 D182 -2.86034 0.00010 -0.00586 0.00057 -0.00528 -2.86562 D183 -3.10178 -0.00011 -0.02474 -0.00770 -0.03244 -3.13422 D184 0.91053 -0.00009 -0.02561 -0.00744 -0.03305 0.87748 D185 -0.95591 -0.00008 -0.02470 -0.00771 -0.03240 -0.98831 D186 0.82421 0.00006 0.02374 0.00369 0.02743 0.85164 D187 -1.43227 -0.00004 0.02312 0.00403 0.02716 -1.40511 D188 2.97724 0.00009 0.02273 0.00380 0.02653 3.00377 D189 2.43490 0.00002 -0.00551 0.00073 -0.00478 2.43012 D190 0.19932 0.00003 -0.00523 0.00089 -0.00434 0.19499 D191 -2.02490 0.00005 -0.00501 0.00092 -0.00409 -2.02899 D192 3.00096 0.00008 -0.00189 0.00024 -0.00165 2.99931 D193 0.72284 0.00001 -0.00300 0.00039 -0.00261 0.72023 D194 -1.50918 0.00006 -0.00234 0.00004 -0.00230 -1.51148 D195 2.94520 0.00004 0.00293 0.00024 0.00317 2.94837 D196 -1.19944 0.00007 0.00248 0.00047 0.00294 -1.19650 D197 1.05514 0.00004 0.00306 0.00051 0.00356 1.05870 D198 -2.42386 0.00014 -0.00197 0.00005 -0.00192 -2.42578 D199 -0.22349 0.00004 -0.00163 0.00005 -0.00159 -0.22507 D200 2.02708 -0.00009 -0.00172 0.00011 -0.00161 2.02548 Item Value Threshold Converged? Maximum Force 0.000388 0.002500 YES RMS Force 0.000044 0.001667 YES Maximum Displacement 0.042912 0.010000 NO RMS Displacement 0.006638 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H29N7O14P2)] Deg. of freedom 213 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.573104 4.269800 -0.341839 2 6 0 -3.126414 1.707264 0.410768 3 6 0 8.156074 1.579519 -1.273816 4 6 0 7.066813 0.925425 -2.093122 5 6 0 5.937945 0.439461 -1.563253 6 6 0 6.626641 1.026503 0.636767 7 6 0 -3.155809 -2.250677 -0.298118 8 6 0 2.218334 -2.100461 -1.579046 9 6 0 -4.014465 3.543585 -0.187758 10 6 0 -4.356133 4.845097 -0.609205 11 6 0 -5.084768 2.698424 0.120566 12 6 0 -4.473440 -1.786186 0.285294 13 6 0 2.567112 -1.057565 -0.539592 14 6 0 -5.443640 -1.221717 -0.762638 15 6 0 2.367949 0.387799 -1.033601 16 6 0 -6.262188 -0.220526 0.079373 17 6 0 3.207073 1.151150 0.010017 18 6 0 -5.192406 0.322362 1.036326 19 6 0 4.359040 0.145177 0.335777 20 6 0 7.798003 1.543561 0.202957 21 6 0 8.708528 2.060278 1.254196 22 7 0 -3.416164 5.752969 -0.978429 23 7 0 9.904628 2.576526 0.805457 24 7 0 -5.654719 5.191795 -0.671783 25 7 0 -6.389198 3.007596 0.059072 26 7 0 -2.800726 2.909854 -0.000433 27 7 0 -4.499123 1.499487 0.489117 28 7 0 5.669211 0.481325 -0.187498 29 8 0 -6.240287 -2.278578 -1.287046 30 8 0 1.038063 0.782385 -1.186805 31 8 0 -7.211093 -0.928358 0.853209 32 8 0 2.359480 1.333804 1.135171 33 8 0 -0.949886 -2.219465 2.801857 34 8 0 0.665193 -5.388898 -0.223929 35 8 0 8.450344 2.022806 2.457606 36 8 0 -0.676111 -0.768672 0.687093 37 8 0 -0.545504 -3.528146 -1.668867 38 8 0 -4.248806 -0.718453 1.218313 39 8 0 3.954641 -1.119472 -0.192887 40 8 0 -2.334193 -2.804675 0.763266 41 8 0 1.971325 -3.404477 -0.975899 42 8 0 0.163330 -3.252567 0.837995 43 15 0 -0.964986 -2.119611 1.208266 44 15 0 0.474463 -3.853921 -0.649200 45 1 0 -7.607977 4.599418 -0.410104 46 1 0 -2.425989 0.924731 0.668779 47 1 0 9.117820 1.068377 -1.453502 48 1 0 8.316460 2.617554 -1.622495 49 1 0 7.217160 0.827835 -3.164292 50 1 0 5.182812 -0.059329 -2.157055 51 1 0 6.415279 1.019988 1.701305 52 1 0 -3.314412 -3.054360 -1.020078 53 1 0 -2.623740 -1.429309 -0.782605 54 1 0 3.050128 -2.251191 -2.270521 55 1 0 1.328287 -1.783972 -2.130818 56 1 0 -4.960679 -2.618090 0.808647 57 1 0 1.946771 -1.206162 0.352926 58 1 0 -4.897051 -0.702696 -1.561112 59 1 0 2.840966 0.501278 -2.017475 60 1 0 -6.731614 0.579111 -0.504562 61 1 0 3.596575 2.105755 -0.363004 62 1 0 -5.632675 0.582416 2.003257 63 1 0 4.464683 0.082128 1.426243 64 1 0 -3.709566 6.712010 -1.092551 65 1 0 -2.449093 5.563211 -0.760598 66 1 0 10.466879 3.052862 1.496783 67 1 0 10.043657 2.832813 -0.160167 68 1 0 -6.618040 -1.986121 -2.131273 69 1 0 0.576219 0.641476 -0.339153 70 1 0 -7.489249 -1.684334 0.304264 71 1 0 2.788967 1.939602 1.757519 72 1 0 -1.134408 -3.112926 3.137927 73 1 0 0.743485 -5.963483 -1.003730 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0938772 0.0316927 0.0255689 726 basis functions, 1396 primitive gaussians, 726 cartesian basis functions 173 alpha electrons 173 beta electrons nuclear repulsion energy 6166.1873629907 Hartrees. NAtoms= 73 NActive= 73 NUniq= 73 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 1.94D+04 ExpMxC= 2.91D+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) = -2936.90494812 A.U. after 10 cycles Convg = 0.3359D-08 -V/T = 2.0078 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000364023 RMS 0.000039477 Step number 80 out of a maximum of 421 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.31D+00 RLast= 7.76D-02 DXMaxT set to 9.41D-01 Eigenvalues --- 0.00054 0.00108 0.00165 0.00203 0.00323 Eigenvalues --- 0.00367 0.00457 0.00489 0.00539 0.00598 Eigenvalues --- 0.00657 0.00805 0.00922 0.00972 0.01150 Eigenvalues --- 0.01212 0.01402 0.01474 0.01630 0.01822 Eigenvalues --- 0.01848 0.01980 0.02120 0.02191 0.02212 Eigenvalues --- 0.02246 0.02284 0.02333 0.02381 0.02410 Eigenvalues --- 0.02468 0.02610 0.02650 0.02718 0.02801 Eigenvalues --- 0.02886 0.03036 0.03172 0.03261 0.03305 Eigenvalues --- 0.03637 0.03657 0.03887 0.04018 0.04269 Eigenvalues --- 0.04380 0.04499 0.04617 0.04885 0.05056 Eigenvalues --- 0.05068 0.05129 0.05329 0.05384 0.05593 Eigenvalues --- 0.05627 0.05665 0.05769 0.05869 0.05938 Eigenvalues --- 0.05943 0.06085 0.06266 0.06375 0.06502 Eigenvalues --- 0.07066 0.07106 0.07140 0.07279 0.07666 Eigenvalues --- 0.07963 0.08415 0.08534 0.08986 0.09977 Eigenvalues --- 0.10120 0.10334 0.11129 0.11981 0.12054 Eigenvalues --- 0.13073 0.13567 0.13754 0.14252 0.14724 Eigenvalues --- 0.14981 0.15471 0.15660 0.15825 0.15938 Eigenvalues --- 0.15970 0.15989 0.15998 0.16000 0.16005 Eigenvalues --- 0.16018 0.16027 0.16061 0.16106 0.16136 Eigenvalues --- 0.16199 0.16311 0.16600 0.16803 0.17371 Eigenvalues --- 0.17652 0.18144 0.18482 0.19139 0.19658 Eigenvalues --- 0.20055 0.20565 0.20750 0.21620 0.21981 Eigenvalues --- 0.22651 0.22908 0.23300 0.23464 0.23537 Eigenvalues --- 0.23861 0.24008 0.24585 0.24897 0.24962 Eigenvalues --- 0.25002 0.25020 0.25045 0.25218 0.25475 Eigenvalues --- 0.25766 0.25841 0.26859 0.27325 0.27466 Eigenvalues --- 0.28032 0.28066 0.28611 0.28772 0.29895 Eigenvalues --- 0.31193 0.32055 0.33890 0.34004 0.34105 Eigenvalues --- 0.34198 0.34208 0.34237 0.34282 0.34298 Eigenvalues --- 0.34308 0.34358 0.34457 0.34493 0.34505 Eigenvalues --- 0.34654 0.34816 0.35578 0.37162 0.37637 Eigenvalues --- 0.38516 0.38775 0.39593 0.40291 0.40689 Eigenvalues --- 0.41035 0.41463 0.41817 0.42438 0.43258 Eigenvalues --- 0.43272 0.44127 0.44528 0.48366 0.48402 Eigenvalues --- 0.49202 0.49534 0.49985 0.50422 0.50925 Eigenvalues --- 0.51110 0.51234 0.51437 0.51568 0.52194 Eigenvalues --- 0.52847 0.53176 0.53622 0.54681 0.55351 Eigenvalues --- 0.55652 0.55809 0.56845 0.57158 0.57444 Eigenvalues --- 0.60949 0.61140 0.61155 0.63269 0.64579 Eigenvalues --- 0.66795 0.71465 0.76926 0.78534 0.79505 Eigenvalues --- 0.90065 0.95108 0.95542 0.96473 0.97875 Eigenvalues --- 0.99833 1.00147 1.185921000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.439 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 2.23892 -1.45131 0.03092 -0.63883 1.23713 DIIS coeff's: 0.41003 -0.74917 0.01051 0.08085 -0.50584 DIIS coeff's: 0.33679 Cosine: 0.868 > 0.500 Length: 1.829 GDIIS step was calculated using 11 of the last 29 vectors. Iteration 1 RMS(Cart)= 0.00578936 RMS(Int)= 0.00004022 Iteration 2 RMS(Cart)= 0.00004390 RMS(Int)= 0.00000392 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000392 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.53700 -0.00000 0.00004 -0.00002 0.00002 2.53702 R2 2.52666 -0.00000 -0.00001 0.00001 -0.00001 2.52666 R3 2.05648 0.00001 -0.00003 0.00002 -0.00001 2.05647 R4 2.47935 0.00001 0.00001 -0.00000 0.00001 2.47936 R5 2.62777 0.00002 0.00000 0.00004 0.00004 2.62781 R6 2.04363 0.00002 0.00000 0.00002 0.00002 2.04366 R7 2.85692 0.00001 -0.00009 0.00001 -0.00008 2.85684 R8 2.87236 -0.00000 -0.00005 0.00002 -0.00003 2.87234 R9 2.08599 -0.00002 0.00003 -0.00006 -0.00002 2.08597 R10 2.09139 0.00002 0.00003 0.00003 0.00005 2.09144 R11 2.52917 -0.00001 0.00002 -0.00002 -0.00000 2.52917 R12 2.05236 0.00002 -0.00002 0.00002 0.00000 2.05237 R13 2.65012 0.00004 0.00006 0.00004 0.00009 2.65021 R14 2.04547 0.00002 0.00000 0.00001 0.00001 2.04547 R15 2.55472 0.00001 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2.71295 -0.00005 0.00030 -0.00008 0.00022 2.71317 R35 2.07299 0.00000 -0.00006 0.00003 -0.00004 2.07295 R36 2.91091 -0.00002 0.00017 -0.00006 0.00011 2.91102 R37 2.70520 -0.00002 -0.00009 0.00000 -0.00009 2.70511 R38 2.07310 -0.00001 0.00000 0.00001 0.00001 2.07311 R39 2.91618 -0.00003 -0.00027 0.00005 -0.00022 2.91596 R40 2.69019 0.00001 0.00005 -0.00005 -0.00000 2.69019 R41 2.07501 -0.00001 -0.00001 -0.00001 -0.00002 2.07498 R42 2.91286 -0.00001 -0.00029 0.00004 -0.00025 2.91261 R43 2.63735 0.00002 -0.00012 0.00006 -0.00007 2.63728 R44 2.07408 -0.00000 -0.00002 0.00002 0.00000 2.07408 R45 2.89993 -0.00001 0.00007 -0.00011 -0.00004 2.89989 R46 2.67266 0.00000 0.00037 -0.00013 0.00024 2.67290 R47 2.07075 -0.00000 -0.00010 0.00003 -0.00006 2.07068 R48 2.95495 0.00000 0.00028 -0.00006 0.00022 2.95517 R49 2.68431 0.00006 0.00026 0.00003 0.00029 2.68460 R50 2.07192 -0.00001 -0.00005 0.00001 -0.00004 2.07189 R51 2.78098 0.00004 0.00006 -0.00001 0.00005 2.78103 R52 2.67701 0.00003 0.00003 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1.24236 0.00002 -0.00142 0.00030 -0.00112 1.24124 D99 -0.84478 0.00002 -0.00101 0.00008 -0.00093 -0.84571 D100 -0.72675 0.00000 -0.00078 0.00000 -0.00078 -0.72753 D101 -2.93159 0.00001 -0.00101 0.00014 -0.00087 -2.93246 D102 1.26445 0.00001 -0.00061 -0.00007 -0.00068 1.26378 D103 1.32013 -0.00000 -0.00078 -0.00004 -0.00082 1.31932 D104 -0.88470 0.00001 -0.00101 0.00010 -0.00091 -0.88561 D105 -2.97184 0.00001 -0.00060 -0.00012 -0.00072 -2.97256 D106 2.74022 -0.00001 0.00149 -0.00050 0.00100 2.74122 D107 0.60471 -0.00001 0.00151 -0.00039 0.00112 0.60582 D108 -1.41981 0.00001 0.00135 -0.00029 0.00105 -1.41876 D109 0.62875 -0.00000 -0.00002 -0.00008 -0.00010 0.62864 D110 -1.35300 -0.00000 0.00021 0.00002 0.00023 -1.35277 D111 2.73341 0.00000 0.00030 -0.00001 0.00030 2.73371 D112 2.67008 -0.00001 -0.00025 0.00002 -0.00023 2.66985 D113 0.68833 -0.00001 -0.00002 0.00012 0.00010 0.68843 D114 -1.50845 -0.00000 0.00008 0.00009 0.00017 -1.50827 D115 -1.42668 -0.00001 -0.00025 -0.00001 -0.00026 -1.42693 D116 2.87476 -0.00001 -0.00002 0.00009 0.00007 2.87484 D117 0.67799 0.00000 0.00008 0.00006 0.00014 0.67813 D118 -2.80908 0.00002 0.00104 0.00003 0.00107 -2.80802 D119 1.51514 0.00001 0.00106 -0.00008 0.00099 1.51613 D120 -0.66695 0.00002 0.00115 -0.00009 0.00105 -0.66589 D121 0.57447 -0.00000 -0.00024 0.00036 0.00013 0.57459 D122 -1.45963 0.00001 0.00001 0.00034 0.00035 -1.45928 D123 2.68117 0.00000 0.00018 0.00016 0.00034 2.68151 D124 2.75712 -0.00001 -0.00017 0.00024 0.00007 2.75719 D125 0.72303 0.00000 0.00008 0.00022 0.00030 0.72332 D126 -1.41936 -0.00001 0.00024 0.00004 0.00028 -1.41908 D127 -1.42293 -0.00001 0.00008 0.00030 0.00037 -1.42256 D128 2.82616 0.00001 0.00032 0.00028 0.00060 2.82676 D129 0.68377 -0.00000 0.00049 0.00010 0.00058 0.68436 D130 0.96942 -0.00000 0.00098 -0.00002 0.00096 0.97038 D131 -1.07611 -0.00000 0.00095 0.00008 0.00103 -1.07508 D132 3.08296 -0.00001 0.00047 0.00016 0.00063 3.08359 D133 1.56007 0.00001 -0.00050 -0.00067 -0.00117 1.55890 D134 -0.51641 -0.00000 -0.00082 -0.00060 -0.00142 -0.51784 D135 -2.58779 0.00000 -0.00045 -0.00058 -0.00103 -2.58882 D136 -2.72083 0.00001 -0.00073 -0.00068 -0.00140 -2.72223 D137 1.48588 -0.00001 -0.00105 -0.00061 -0.00166 1.48422 D138 -0.58550 -0.00000 -0.00068 -0.00058 -0.00126 -0.58677 D139 -0.57272 0.00001 -0.00095 -0.00060 -0.00155 -0.57427 D140 -2.64920 -0.00001 -0.00127 -0.00053 -0.00180 -2.65100 D141 1.56261 -0.00000 -0.00090 -0.00051 -0.00141 1.56120 D142 -0.60262 -0.00001 -0.00070 -0.00012 -0.00082 -0.60344 D143 -2.51356 -0.00001 -0.00062 -0.00005 -0.00066 -2.51422 D144 1.61926 -0.00001 -0.00055 -0.00017 -0.00071 1.61855 D145 1.87700 -0.00002 0.00114 -0.00077 0.00038 1.87738 D146 -0.24748 0.00000 0.00109 -0.00058 0.00051 -0.24698 D147 -2.31455 -0.00000 0.00122 -0.00066 0.00055 -2.31400 D148 -2.43482 -0.00001 0.00096 -0.00066 0.00030 -2.43452 D149 1.72388 0.00001 0.00091 -0.00048 0.00043 1.72431 D150 -0.34319 0.00001 0.00104 -0.00056 0.00048 -0.34271 D151 -0.24808 -0.00001 0.00065 -0.00058 0.00007 -0.24800 D152 -2.37256 0.00000 0.00060 -0.00039 0.00020 -2.37236 D153 1.84355 -0.00000 0.00073 -0.00047 0.00025 1.84380 D154 -2.97349 0.00002 -0.00029 0.00136 0.00107 -2.97242 D155 1.37237 0.00003 -0.00023 0.00139 0.00117 1.37354 D156 -0.81423 0.00003 -0.00013 0.00142 0.00129 -0.81295 D157 -2.27394 0.00003 0.00202 -0.00045 0.00157 -2.27236 D158 1.03673 0.00002 -0.00061 -0.00094 -0.00155 1.03518 D159 -0.22046 0.00001 0.00211 -0.00060 0.00151 -0.21895 D160 3.09021 0.00000 -0.00052 -0.00109 -0.00161 3.08860 D161 1.85796 0.00001 0.00191 -0.00061 0.00131 1.85927 D162 -1.11456 0.00000 -0.00071 -0.00110 -0.00181 -1.11637 D163 0.18533 0.00001 0.00139 0.00115 0.00254 0.18787 D164 -1.93105 0.00005 0.00117 0.00127 0.00244 -1.92862 D165 2.27442 0.00004 0.00123 0.00124 0.00247 2.27689 D166 -1.20590 0.00000 0.00133 -0.00062 0.00071 -1.20519 D167 1.77876 0.00000 -0.00043 -0.00100 -0.00143 1.77733 D168 0.89421 -0.00001 0.00133 -0.00074 0.00058 0.89479 D169 -2.40432 -0.00001 -0.00044 -0.00112 -0.00156 -2.40588 D170 2.96875 0.00000 0.00151 -0.00072 0.00079 2.96953 D171 -0.32979 0.00000 -0.00026 -0.00109 -0.00135 -0.33114 D172 -0.22032 0.00001 -0.00165 0.00061 -0.00104 -0.22137 D173 -2.42152 0.00001 -0.00177 0.00068 -0.00109 -2.42260 D174 1.82639 -0.00001 -0.00202 0.00067 -0.00135 1.82504 D175 -0.00046 0.00003 0.00186 0.00052 0.00238 0.00192 D176 -3.12062 0.00003 0.00185 0.00045 0.00229 -3.11832 D177 3.13342 0.00002 0.00140 0.00052 0.00193 3.13535 D178 0.01327 0.00003 0.00139 0.00045 0.00184 0.01511 D179 2.98833 -0.00005 0.00029 -0.00108 -0.00080 2.98753 D180 0.29676 0.00010 -0.00123 0.00252 0.00130 0.29806 D181 -0.17405 -0.00005 0.00030 -0.00101 -0.00072 -0.17477 D182 -2.86562 0.00010 -0.00122 0.00259 0.00138 -2.86424 D183 -3.13422 -0.00007 -0.02177 -0.00553 -0.02730 3.12167 D184 0.87748 -0.00006 -0.02172 -0.00559 -0.02731 0.85017 D185 -0.98831 -0.00006 -0.02168 -0.00570 -0.02739 -1.01569 D186 0.85164 0.00002 0.01948 0.00454 0.02401 0.87565 D187 -1.40511 -0.00001 0.01943 0.00470 0.02413 -1.38098 D188 3.00377 0.00006 0.01897 0.00472 0.02369 3.02746 D189 2.43012 0.00006 -0.00013 0.00059 0.00045 2.43057 D190 0.19499 0.00003 0.00035 0.00047 0.00083 0.19581 D191 -2.02899 0.00008 0.00042 0.00069 0.00111 -2.02788 D192 2.99931 0.00006 -0.00136 0.00000 -0.00136 2.99795 D193 0.72023 0.00000 -0.00183 -0.00010 -0.00193 0.71830 D194 -1.51148 -0.00003 -0.00206 0.00014 -0.00192 -1.51340 D195 2.94837 0.00000 0.00226 -0.00052 0.00174 2.95011 D196 -1.19650 0.00007 0.00231 -0.00028 0.00203 -1.19447 D197 1.05870 0.00001 0.00263 -0.00020 0.00243 1.06113 D198 -2.42578 0.00013 -0.00042 0.00064 0.00022 -2.42556 D199 -0.22507 0.00005 -0.00064 0.00103 0.00039 -0.22468 D200 2.02548 -0.00005 -0.00067 0.00074 0.00007 2.02555 Item Value Threshold Converged? Maximum Force 0.000364 0.002500 YES RMS Force 0.000039 0.001667 YES Maximum Displacement 0.036524 0.010000 NO RMS Displacement 0.005781 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H29N7O14P2)] Deg. of freedom 213 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.564649 4.275678 -0.343165 2 6 0 -3.123445 1.706290 0.411471 3 6 0 8.154178 1.582559 -1.272689 4 6 0 7.065362 0.928523 -2.092551 5 6 0 5.937848 0.439256 -1.562843 6 6 0 6.627394 1.022495 0.637977 7 6 0 -3.159424 -2.246945 -0.297522 8 6 0 2.217783 -2.102929 -1.580429 9 6 0 -4.007649 3.543607 -0.189661 10 6 0 -4.346538 4.845088 -0.613462 11 6 0 -5.079701 2.701624 0.121303 12 6 0 -4.476672 -1.782664 0.286895 13 6 0 2.568367 -1.061919 -0.539631 14 6 0 -5.446962 -1.216263 -0.759958 15 6 0 2.368339 0.384320 -1.030909 16 6 0 -6.263467 -0.214369 0.082988 17 6 0 3.207922 1.145858 0.013470 18 6 0 -5.192338 0.326556 1.039511 19 6 0 4.360587 0.139582 0.336374 20 6 0 7.797330 1.542813 0.204268 21 6 0 8.707990 2.058712 1.255873 22 7 0 -3.404675 5.749924 -0.985438 23 7 0 9.901620 2.580440 0.806849 24 7 0 -5.644310 5.194793 -0.675729 25 7 0 -6.383428 3.013903 0.060294 26 7 0 -2.795306 2.907347 -0.002270 27 7 0 -4.496590 1.502028 0.491804 28 7 0 5.670268 0.477264 -0.186701 29 8 0 -6.245429 -2.271884 -1.284091 30 8 0 1.038219 0.778607 -1.182532 31 8 0 -7.212615 -0.921470 0.857427 32 8 0 2.361152 1.325747 1.139883 33 8 0 -0.952220 -2.223863 2.801256 34 8 0 0.655657 -5.389777 -0.231967 35 8 0 8.451966 2.016156 2.459554 36 8 0 -0.675410 -0.770599 0.688485 37 8 0 -0.548524 -3.521960 -1.673670 38 8 0 -4.251283 -0.716527 1.221734 39 8 0 3.956391 -1.123985 -0.195138 40 8 0 -2.338186 -2.803455 0.763133 41 8 0 1.967996 -3.407102 -0.978766 42 8 0 0.158446 -3.255950 0.834443 43 15 0 -0.967158 -2.121669 1.207705 44 15 0 0.469501 -3.853578 -0.653954 45 1 0 -7.598782 4.607600 -0.411407 46 1 0 -2.424442 0.922731 0.670278 47 1 0 9.116652 1.073410 -1.454046 48 1 0 8.312698 2.621582 -1.619359 49 1 0 7.214871 0.833766 -3.164095 50 1 0 5.183152 -0.059670 -2.157096 51 1 0 6.417039 1.012911 1.702689 52 1 0 -3.318382 -3.049173 -1.020994 53 1 0 -2.626879 -1.424826 -0.780219 54 1 0 3.049279 -2.254372 -2.272115 55 1 0 1.328318 -1.784045 -2.131748 56 1 0 -4.964270 -2.614978 0.809221 57 1 0 1.949420 -1.212244 0.353571 58 1 0 -4.900378 -0.697641 -1.558677 59 1 0 2.840595 0.499458 -2.014957 60 1 0 -6.732522 0.586051 -0.500106 61 1 0 3.596712 2.101457 -0.357682 62 1 0 -5.631626 0.587815 2.006544 63 1 0 4.466509 0.074174 1.426680 64 1 0 -3.696013 6.709372 -1.101517 65 1 0 -2.437914 5.558527 -0.767638 66 1 0 10.463108 3.056729 1.498850 67 1 0 10.037385 2.841546 -0.157981 68 1 0 -6.622754 -1.978983 -2.128347 69 1 0 0.577130 0.636809 -0.334597 70 1 0 -7.492667 -1.676483 0.308131 71 1 0 2.790481 1.931229 1.762639 72 1 0 -1.162361 -3.112037 3.136312 73 1 0 0.754647 -5.960633 -1.012142 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0938576 0.0317022 0.0255769 726 basis functions, 1396 primitive gaussians, 726 cartesian basis functions 173 alpha electrons 173 beta electrons nuclear repulsion energy 6166.4498683924 Hartrees. NAtoms= 73 NActive= 73 NUniq= 73 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 1.94D+04 ExpMxC= 2.91D+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) = -2936.90495590 A.U. after 9 cycles Convg = 0.7941D-08 -V/T = 2.0078 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000315277 RMS 0.000032226 Step number 81 out of a maximum of 421 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 4.04D+00 RLast= 6.53D-02 DXMaxT set to 9.41D-01 Eigenvalues --- 0.00054 0.00095 0.00166 0.00206 0.00325 Eigenvalues --- 0.00365 0.00445 0.00479 0.00518 0.00538 Eigenvalues --- 0.00599 0.00718 0.00898 0.00932 0.01015 Eigenvalues --- 0.01210 0.01329 0.01478 0.01630 0.01806 Eigenvalues --- 0.01845 0.01973 0.02109 0.02157 0.02201 Eigenvalues --- 0.02241 0.02281 0.02333 0.02384 0.02415 Eigenvalues --- 0.02451 0.02608 0.02654 0.02719 0.02778 Eigenvalues --- 0.02881 0.03040 0.03164 0.03260 0.03307 Eigenvalues --- 0.03329 0.03657 0.03768 0.04006 0.04250 Eigenvalues --- 0.04378 0.04495 0.04615 0.04888 0.05061 Eigenvalues --- 0.05070 0.05129 0.05327 0.05385 0.05597 Eigenvalues --- 0.05629 0.05678 0.05764 0.05869 0.05941 Eigenvalues --- 0.05960 0.06085 0.06299 0.06378 0.06590 Eigenvalues --- 0.07105 0.07117 0.07145 0.07343 0.07667 Eigenvalues --- 0.07994 0.08377 0.08535 0.09043 0.09979 Eigenvalues --- 0.10112 0.10336 0.11128 0.11991 0.12056 Eigenvalues --- 0.13061 0.13610 0.13696 0.14309 0.14646 Eigenvalues --- 0.14990 0.15435 0.15521 0.15833 0.15929 Eigenvalues --- 0.15971 0.15978 0.15999 0.16000 0.16001 Eigenvalues --- 0.16018 0.16027 0.16050 0.16088 0.16160 Eigenvalues --- 0.16211 0.16315 0.16631 0.16812 0.17375 Eigenvalues --- 0.17664 0.18168 0.18484 0.19156 0.19797 Eigenvalues --- 0.20070 0.20585 0.20817 0.21840 0.21987 Eigenvalues --- 0.22669 0.23022 0.23290 0.23459 0.23528 Eigenvalues --- 0.23862 0.23970 0.24565 0.24900 0.24959 Eigenvalues --- 0.25002 0.25021 0.25048 0.25215 0.25463 Eigenvalues --- 0.25767 0.25851 0.26787 0.27251 0.27440 Eigenvalues --- 0.27946 0.28078 0.28530 0.28693 0.29859 Eigenvalues --- 0.30792 0.32219 0.33891 0.33981 0.34060 Eigenvalues --- 0.34194 0.34200 0.34230 0.34278 0.34298 Eigenvalues --- 0.34309 0.34349 0.34443 0.34488 0.34505 Eigenvalues --- 0.34683 0.34836 0.35267 0.37163 0.37464 Eigenvalues --- 0.38464 0.38859 0.39603 0.40254 0.40689 Eigenvalues --- 0.41183 0.41452 0.41842 0.42423 0.43257 Eigenvalues --- 0.43477 0.44129 0.44532 0.48371 0.48403 Eigenvalues --- 0.49203 0.49558 0.50111 0.50528 0.50920 Eigenvalues --- 0.51110 0.51232 0.51436 0.51564 0.52199 Eigenvalues --- 0.52859 0.53176 0.53639 0.54823 0.55330 Eigenvalues --- 0.55565 0.55809 0.56847 0.57184 0.57630 Eigenvalues --- 0.60946 0.61138 0.61155 0.63252 0.64553 Eigenvalues --- 0.66742 0.70855 0.76938 0.78505 0.78590 Eigenvalues --- 0.90468 0.93995 0.95174 0.96401 0.98913 Eigenvalues --- 0.99514 1.00137 1.190931000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.475 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 2.96604 -2.51661 -0.27257 0.84120 0.73548 DIIS coeff's: -1.21434 -0.17043 0.14756 0.37812 0.14928 DIIS coeff's: -0.13549 -0.08753 0.17930 Cosine: 0.512 > 0.500 Length: 2.622 GDIIS step was calculated using 13 of the last 30 vectors. Iteration 1 RMS(Cart)= 0.00779329 RMS(Int)= 0.00005678 Iteration 2 RMS(Cart)= 0.00006586 RMS(Int)= 0.00000921 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000921 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.53702 -0.00000 0.00002 -0.00000 0.00002 2.53704 R2 2.52666 -0.00001 -0.00000 -0.00000 -0.00000 2.52665 R3 2.05647 0.00001 0.00001 0.00000 0.00001 2.05648 R4 2.47936 0.00000 0.00004 -0.00001 0.00003 2.47939 R5 2.62781 -0.00000 -0.00003 -0.00000 -0.00003 2.62778 R6 2.04366 0.00002 0.00004 0.00001 0.00005 2.04371 R7 2.85684 0.00002 -0.00008 0.00005 -0.00003 2.85681 R8 2.87234 0.00000 -0.00000 -0.00001 -0.00001 2.87232 R9 2.08597 -0.00001 -0.00022 -0.00001 -0.00023 2.08574 R10 2.09144 0.00001 0.00018 0.00002 0.00019 2.09163 R11 2.52917 -0.00001 -0.00004 0.00001 -0.00003 2.52915 R12 2.05237 0.00002 0.00003 -0.00000 0.00003 2.05239 R13 2.65021 0.00002 0.00019 0.00004 0.00022 2.65043 R14 2.04547 0.00002 0.00005 -0.00001 0.00004 2.04551 R15 2.55469 0.00002 0.00005 0.00002 0.00007 2.55475 R16 2.60032 -0.00002 0.00003 -0.00003 -0.00001 2.60032 R17 2.05099 0.00002 0.00003 0.00000 0.00004 2.05102 R18 2.86107 -0.00001 0.00007 -0.00016 -0.00010 2.86098 R19 2.74442 -0.00002 0.00057 -0.00013 0.00044 2.74486 R20 2.06339 0.00001 -0.00002 0.00003 0.00001 2.06341 R21 2.06359 -0.00001 -0.00001 -0.00003 -0.00003 2.06356 R22 2.85959 0.00003 0.00010 -0.00010 -0.00000 2.85959 R23 2.75489 0.00009 0.00006 0.00012 0.00018 2.75508 R24 2.06383 -0.00000 -0.00001 0.00001 0.00000 2.06383 R25 2.06732 0.00000 0.00001 -0.00003 -0.00002 2.06730 R26 2.66465 -0.00001 -0.00000 -0.00002 -0.00003 2.66462 R27 2.64219 -0.00000 0.00006 -0.00002 0.00004 2.64223 R28 2.61146 0.00001 -0.00013 0.00004 -0.00008 2.61137 R29 2.56627 0.00003 0.00029 0.00003 0.00032 2.56660 R30 2.54264 0.00000 -0.00006 0.00001 -0.00005 2.54259 R31 2.53600 -0.00002 -0.00004 -0.00000 -0.00004 2.53596 R32 2.61597 0.00001 0.00003 -0.00003 0.00000 2.61597 R33 2.90193 0.00002 0.00015 -0.00001 0.00014 2.90207 R34 2.71317 -0.00006 0.00004 -0.00004 0.00000 2.71317 R35 2.07295 0.00001 0.00001 0.00000 0.00001 2.07297 R36 2.91102 0.00000 0.00010 0.00001 0.00011 2.91113 R37 2.70511 -0.00001 -0.00010 0.00001 -0.00009 2.70502 R38 2.07311 0.00000 0.00001 -0.00002 -0.00002 2.07310 R39 2.91596 0.00001 -0.00027 0.00014 -0.00013 2.91582 R40 2.69019 0.00002 0.00003 0.00004 0.00007 2.69026 R41 2.07498 -0.00000 -0.00007 0.00002 -0.00004 2.07494 R42 2.91261 0.00002 -0.00017 0.00006 -0.00011 2.91250 R43 2.63728 0.00002 -0.00009 0.00006 -0.00002 2.63726 R44 2.07408 -0.00000 0.00006 -0.00009 -0.00003 2.07406 R45 2.89989 -0.00003 -0.00008 0.00001 -0.00007 2.89981 R46 2.67290 -0.00006 0.00009 -0.00009 0.00000 2.67290 R47 2.07068 0.00001 -0.00003 0.00002 -0.00001 2.07067 R48 2.95517 -0.00001 0.00039 -0.00012 0.00027 2.95543 R49 2.68460 -0.00001 0.00032 -0.00015 0.00017 2.68477 R50 2.07189 -0.00000 -0.00006 -0.00002 -0.00007 2.07181 R51 2.78103 0.00003 0.00015 -0.00003 0.00012 2.78115 R52 2.67702 0.00001 -0.00004 0.00001 -0.00004 2.67699 R53 2.06697 -0.00001 -0.00008 -0.00000 -0.00009 2.06688 R54 2.74036 0.00002 -0.00059 0.00021 -0.00038 2.73998 R55 2.70071 0.00002 0.00027 0.00005 0.00031 2.70102 R56 2.07377 -0.00000 -0.00002 -0.00001 -0.00003 2.07373 R57 2.80376 -0.00000 -0.00009 -0.00005 -0.00014 2.80362 R58 2.60383 0.00021 0.00095 0.00021 0.00116 2.60499 R59 2.32690 -0.00005 -0.00018 -0.00002 -0.00020 2.32670 R60 1.90749 0.00002 0.00012 0.00001 0.00012 1.90762 R61 1.90731 0.00003 0.00010 0.00002 0.00012 1.90743 R62 1.90945 0.00003 0.00021 0.00005 0.00027 1.90972 R63 1.90619 0.00004 0.00029 0.00005 0.00034 1.90654 R64 1.83307 -0.00001 -0.00004 -0.00001 -0.00004 1.83302 R65 1.84353 0.00002 0.00005 -0.00004 0.00001 1.84354 R66 1.84207 -0.00001 -0.00004 0.00001 -0.00003 1.84204 R67 1.83095 -0.00001 -0.00004 -0.00002 -0.00006 1.83088 R68 3.01769 0.00002 0.00016 0.00003 0.00019 3.01788 R69 1.83729 0.00003 0.00002 0.00003 0.00005 1.83734 R70 3.03101 0.00014 -0.00038 0.00017 -0.00021 3.03081 R71 1.83639 0.00006 0.00010 -0.00004 0.00005 1.83645 R72 2.79021 0.00002 0.00008 -0.00002 0.00006 2.79027 R73 2.79409 0.00003 0.00012 -0.00002 0.00010 2.79419 R74 3.01303 0.00009 0.00013 0.00019 0.00032 3.01335 R75 3.01785 0.00017 0.00045 0.00008 0.00053 3.01838 R76 3.10105 -0.00032 -0.00120 -0.00016 -0.00136 3.09969 R77 3.08740 -0.00014 -0.00047 -0.00001 -0.00048 3.08691 A1 2.24965 0.00001 -0.00002 0.00001 -0.00001 2.24964 A2 2.01207 -0.00001 0.00001 0.00001 0.00002 2.01209 A3 2.02146 -0.00001 0.00001 -0.00002 -0.00001 2.02145 A4 1.98193 -0.00000 0.00001 -0.00005 -0.00004 1.98190 A5 2.18594 -0.00000 -0.00028 0.00005 -0.00023 2.18571 A6 2.11530 0.00001 0.00027 0.00000 0.00027 2.11558 A7 1.92471 -0.00000 0.00000 -0.00005 -0.00003 1.92468 A8 1.91700 0.00000 0.00032 0.00001 0.00033 1.91734 A9 1.91712 0.00000 -0.00016 0.00003 -0.00014 1.91698 A10 1.93081 -0.00000 -0.00029 0.00006 -0.00024 1.93057 A11 1.94179 0.00000 0.00025 -0.00003 0.00022 1.94201 A12 1.83038 -0.00000 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-2.40588 -0.00000 0.00303 0.00075 0.00378 -2.40210 D170 2.96953 -0.00000 0.00192 0.00038 0.00230 2.97184 D171 -0.33114 -0.00000 0.00350 0.00046 0.00396 -0.32718 D172 -0.22137 0.00000 -0.00241 0.00024 -0.00218 -0.22354 D173 -2.42260 0.00001 -0.00248 0.00025 -0.00223 -2.42484 D174 1.82504 0.00001 -0.00304 0.00029 -0.00275 1.82229 D175 0.00192 0.00001 0.00374 0.00020 0.00394 0.00585 D176 -3.11832 0.00002 0.00471 -0.00008 0.00463 -3.11369 D177 3.13535 0.00001 0.00338 0.00040 0.00378 3.13913 D178 0.01511 0.00002 0.00435 0.00012 0.00447 0.01958 D179 2.98753 -0.00004 -0.00409 -0.00111 -0.00521 2.98232 D180 0.29806 0.00010 0.01132 0.00256 0.01390 0.31196 D181 -0.17477 -0.00005 -0.00503 -0.00083 -0.00588 -0.18065 D182 -2.86424 0.00009 0.01038 0.00284 0.01323 -2.85101 D183 3.12167 -0.00004 -0.03064 -0.00383 -0.03447 3.08720 D184 0.85017 -0.00004 -0.03019 -0.00394 -0.03413 0.81604 D185 -1.01569 -0.00004 -0.03066 -0.00399 -0.03465 -1.05035 D186 0.87565 0.00001 -0.00459 0.00469 0.00009 0.87575 D187 -1.38098 0.00002 -0.00419 0.00442 0.00024 -1.38075 D188 3.02746 0.00000 -0.00424 0.00433 0.00009 3.02755 D189 2.43057 0.00005 0.00143 0.00120 0.00263 2.43320 D190 0.19581 0.00002 0.00186 0.00133 0.00319 0.19900 D191 -2.02788 0.00008 0.00230 0.00144 0.00374 -2.02414 D192 2.99795 0.00002 0.00019 -0.00042 -0.00022 2.99774 D193 0.71830 -0.00003 0.00104 -0.00066 0.00038 0.71868 D194 -1.51340 -0.00010 0.00102 -0.00041 0.00061 -1.51279 D195 2.95011 -0.00002 0.00034 -0.00023 0.00012 2.95023 D196 -1.19447 0.00003 0.00113 -0.00029 0.00084 -1.19363 D197 1.06113 -0.00000 0.00129 -0.00007 0.00122 1.06234 D198 -2.42556 0.00008 0.00037 0.00091 0.00129 -2.42426 D199 -0.22468 0.00004 0.00037 0.00085 0.00121 -0.22347 D200 2.02555 0.00002 0.00055 0.00086 0.00140 2.02695 Item Value Threshold Converged? Maximum Force 0.000315 0.002500 YES RMS Force 0.000032 0.001667 YES Maximum Displacement 0.055549 0.010000 NO RMS Displacement 0.007799 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H29N7O14P2)] Deg. of freedom 213 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.564246 4.275737 -0.339135 2 6 0 -3.124193 1.703221 0.409954 3 6 0 8.153209 1.592869 -1.268928 4 6 0 7.064909 0.941741 -2.091757 5 6 0 5.938135 0.448553 -1.564149 6 6 0 6.630382 1.016243 0.640017 7 6 0 -3.160824 -2.243888 -0.294463 8 6 0 2.216198 -2.098155 -1.586636 9 6 0 -4.007810 3.540159 -0.193217 10 6 0 -4.346288 4.841035 -0.619152 11 6 0 -5.080015 2.700626 0.123876 12 6 0 -4.478034 -1.781941 0.291754 13 6 0 2.569155 -1.060440 -0.543354 14 6 0 -5.450041 -1.215811 -0.753760 15 6 0 2.368147 0.387367 -1.029771 16 6 0 -6.265653 -0.214148 0.090193 17 6 0 3.209125 1.145689 0.015739 18 6 0 -5.193509 0.326881 1.045456 19 6 0 4.362199 0.138279 0.334298 20 6 0 7.799768 1.539635 0.208418 21 6 0 8.713535 2.044811 1.262428 22 7 0 -3.404370 5.743456 -0.997426 23 7 0 9.904939 2.574093 0.814448 24 7 0 -5.643721 5.192576 -0.677450 25 7 0 -6.383468 3.014701 0.066824 26 7 0 -2.795786 2.902708 -0.008159 27 7 0 -4.497327 1.501262 0.495796 28 7 0 5.671547 0.478364 -0.187493 29 8 0 -6.248975 -2.271755 -1.276629 30 8 0 1.037913 0.782297 -1.178580 31 8 0 -7.213594 -0.921483 0.865898 32 8 0 2.364056 1.322251 1.144069 33 8 0 -0.947581 -2.226366 2.799878 34 8 0 0.651093 -5.386515 -0.246182 35 8 0 8.462838 1.987200 2.466496 36 8 0 -0.673447 -0.769335 0.688930 37 8 0 -0.552612 -3.513013 -1.680206 38 8 0 -4.253630 -0.717122 1.228331 39 8 0 3.957960 -1.123284 -0.202364 40 8 0 -2.338486 -2.801046 0.765321 41 8 0 1.965627 -3.403899 -0.988478 42 8 0 0.158280 -3.254340 0.827067 43 15 0 -0.965251 -2.121076 1.206456 44 15 0 0.466529 -3.848800 -0.662900 45 1 0 -7.598118 4.609096 -0.404328 46 1 0 -2.425188 0.919694 0.668967 47 1 0 9.117122 1.088898 -1.456275 48 1 0 8.307281 2.635303 -1.607597 49 1 0 7.214116 0.852632 -3.163843 50 1 0 5.183555 -0.048050 -2.160528 51 1 0 6.422223 0.996885 1.705046 52 1 0 -3.319490 -3.045147 -1.019083 53 1 0 -2.629170 -1.420590 -0.776091 54 1 0 3.046873 -2.248486 -2.279551 55 1 0 1.326531 -1.776769 -2.136150 56 1 0 -4.963946 -2.615767 0.813252 57 1 0 1.952366 -1.213645 0.350842 58 1 0 -4.904951 -0.697049 -1.553377 59 1 0 2.839087 0.505366 -2.014095 60 1 0 -6.735669 0.586123 -0.492325 61 1 0 3.597442 2.102380 -0.352975 62 1 0 -5.631483 0.589692 2.012611 63 1 0 4.467825 0.068431 1.424339 64 1 0 -3.694939 6.703364 -1.112188 65 1 0 -2.437534 5.551919 -0.779790 66 1 0 10.464583 3.046977 1.510472 67 1 0 10.029680 2.856810 -0.145958 68 1 0 -6.625213 -1.980289 -2.121838 69 1 0 0.577762 0.637661 -0.330610 70 1 0 -7.495388 -1.675619 0.316316 71 1 0 2.791621 1.930771 1.765024 72 1 0 -1.187540 -3.107377 3.133888 73 1 0 0.748257 -5.954683 -1.028582 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0939703 0.0316797 0.0255778 726 basis functions, 1396 primitive gaussians, 726 cartesian basis functions 173 alpha electrons 173 beta electrons nuclear repulsion energy 6166.5240412516 Hartrees. NAtoms= 73 NActive= 73 NUniq= 73 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 1.94D+04 ExpMxC= 2.91D+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) = -2936.90496445 A.U. after 10 cycles Convg = 0.4437D-08 -V/T = 2.0078 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000315909 RMS 0.000033120 Step number 82 out of a maximum of 421 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 4.58D+00 RLast= 7.16D-02 DXMaxT set to 9.41D-01 Eigenvalues --- 0.00049 0.00096 0.00165 0.00208 0.00315 Eigenvalues --- 0.00324 0.00366 0.00464 0.00467 0.00528 Eigenvalues --- 0.00599 0.00689 0.00875 0.00926 0.01004 Eigenvalues --- 0.01216 0.01309 0.01482 0.01639 0.01802 Eigenvalues --- 0.01846 0.01972 0.02108 0.02163 0.02206 Eigenvalues --- 0.02240 0.02282 0.02339 0.02396 0.02414 Eigenvalues --- 0.02444 0.02607 0.02655 0.02718 0.02765 Eigenvalues --- 0.02869 0.03060 0.03095 0.03232 0.03265 Eigenvalues --- 0.03315 0.03661 0.03753 0.04033 0.04253 Eigenvalues --- 0.04364 0.04492 0.04613 0.04890 0.05059 Eigenvalues --- 0.05072 0.05130 0.05328 0.05392 0.05598 Eigenvalues --- 0.05629 0.05674 0.05763 0.05872 0.05940 Eigenvalues --- 0.05957 0.06085 0.06307 0.06363 0.06575 Eigenvalues --- 0.07106 0.07125 0.07148 0.07373 0.07665 Eigenvalues --- 0.07983 0.08358 0.08539 0.09081 0.09980 Eigenvalues --- 0.10103 0.10335 0.11130 0.11992 0.12061 Eigenvalues --- 0.13071 0.13622 0.13672 0.14318 0.14650 Eigenvalues --- 0.15008 0.15359 0.15515 0.15834 0.15931 Eigenvalues --- 0.15970 0.15977 0.15999 0.16000 0.16000 Eigenvalues --- 0.16017 0.16031 0.16049 0.16093 0.16156 Eigenvalues --- 0.16207 0.16318 0.16646 0.16814 0.17374 Eigenvalues --- 0.17678 0.18219 0.18516 0.19268 0.19807 Eigenvalues --- 0.20128 0.20594 0.20908 0.21901 0.21974 Eigenvalues --- 0.22700 0.23263 0.23316 0.23464 0.23541 Eigenvalues --- 0.23867 0.24013 0.24619 0.24888 0.24970 Eigenvalues --- 0.25007 0.25017 0.25079 0.25216 0.25479 Eigenvalues --- 0.25775 0.25826 0.26772 0.27284 0.27447 Eigenvalues --- 0.28061 0.28119 0.28618 0.28795 0.30314 Eigenvalues --- 0.30737 0.32179 0.33892 0.34002 0.34076 Eigenvalues --- 0.34199 0.34201 0.34231 0.34281 0.34298 Eigenvalues --- 0.34311 0.34343 0.34483 0.34493 0.34516 Eigenvalues --- 0.34681 0.34863 0.35333 0.37148 0.37464 Eigenvalues --- 0.38457 0.38818 0.39604 0.40259 0.40691 Eigenvalues --- 0.41112 0.41511 0.41847 0.42397 0.43258 Eigenvalues --- 0.43482 0.44130 0.44533 0.48377 0.48404 Eigenvalues --- 0.49204 0.49574 0.50135 0.50616 0.50920 Eigenvalues --- 0.51108 0.51228 0.51435 0.51560 0.52194 Eigenvalues --- 0.52871 0.53178 0.53648 0.55042 0.55329 Eigenvalues --- 0.55638 0.55821 0.56848 0.57194 0.57612 Eigenvalues --- 0.60938 0.61138 0.61156 0.63240 0.64583 Eigenvalues --- 0.66781 0.69770 0.76899 0.77866 0.78499 Eigenvalues --- 0.91439 0.92929 0.95246 0.96249 0.99161 Eigenvalues --- 0.99459 1.00241 1.208721000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.264 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.69758 -0.68165 -0.49887 -0.15714 1.20330 DIIS coeff's: -0.04284 -1.08341 0.24170 -0.00991 0.16114 DIIS coeff's: 0.30683 -0.22772 -0.15951 0.20001 0.11982 DIIS coeff's: -0.06933 Cosine: 0.594 > 0.500 Length: 1.757 GDIIS step was calculated using 16 of the last 31 vectors. Iteration 1 RMS(Cart)= 0.00312557 RMS(Int)= 0.00001139 Iteration 2 RMS(Cart)= 0.00001714 RMS(Int)= 0.00000464 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000464 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.53704 -0.00000 -0.00000 0.00001 0.00000 2.53704 R2 2.52665 -0.00000 0.00001 0.00000 0.00001 2.52667 R3 2.05648 0.00001 0.00002 -0.00002 0.00001 2.05649 R4 2.47939 0.00000 0.00003 -0.00001 0.00003 2.47942 R5 2.62778 -0.00000 -0.00007 0.00003 -0.00005 2.62773 R6 2.04371 0.00000 0.00002 0.00000 0.00002 2.04373 R7 2.85681 0.00002 0.00004 0.00001 0.00005 2.85686 R8 2.87232 0.00000 0.00001 -0.00001 0.00000 2.87233 R9 2.08574 -0.00001 -0.00019 -0.00001 -0.00019 2.08555 R10 2.09163 0.00001 0.00012 -0.00000 0.00012 2.09175 R11 2.52915 -0.00001 -0.00002 -0.00000 -0.00002 2.52913 R12 2.05239 0.00001 0.00003 -0.00002 0.00001 2.05241 R13 2.65043 -0.00002 0.00010 -0.00003 0.00006 2.65049 R14 2.04551 0.00001 0.00001 -0.00000 0.00001 2.04552 R15 2.55475 0.00003 0.00010 -0.00001 0.00009 2.55484 R16 2.60032 -0.00003 -0.00010 -0.00001 -0.00012 2.60020 R17 2.05102 0.00001 0.00006 -0.00002 0.00004 2.05106 R18 2.86098 0.00002 0.00010 -0.00005 0.00005 2.86103 R19 2.74486 -0.00007 0.00012 -0.00010 0.00003 2.74489 R20 2.06341 0.00001 0.00002 -0.00001 0.00001 2.06342 R21 2.06356 -0.00000 -0.00001 -0.00001 -0.00002 2.06354 R22 2.85959 0.00004 -0.00001 0.00015 0.00014 2.85974 R23 2.75508 0.00007 0.00012 0.00006 0.00018 2.75526 R24 2.06383 -0.00000 -0.00000 -0.00001 -0.00001 2.06382 R25 2.06730 0.00000 -0.00000 -0.00001 -0.00001 2.06728 R26 2.66462 -0.00001 -0.00003 -0.00000 -0.00004 2.66459 R27 2.64223 -0.00000 0.00003 -0.00001 0.00002 2.64226 R28 2.61137 0.00003 -0.00000 0.00003 0.00003 2.61140 R29 2.56660 0.00001 0.00022 0.00002 0.00023 2.56683 R30 2.54259 0.00001 -0.00001 0.00000 -0.00001 2.54258 R31 2.53596 -0.00001 -0.00006 0.00000 -0.00006 2.53590 R32 2.61597 -0.00002 -0.00002 -0.00003 -0.00005 2.61592 R33 2.90207 0.00001 0.00010 -0.00003 0.00006 2.90213 R34 2.71317 -0.00003 -0.00018 0.00006 -0.00012 2.71305 R35 2.07297 0.00000 0.00004 -0.00002 0.00002 2.07299 R36 2.91113 -0.00001 -0.00005 -0.00008 -0.00013 2.91100 R37 2.70502 0.00001 0.00011 -0.00001 0.00010 2.70512 R38 2.07310 0.00001 -0.00001 0.00002 0.00001 2.07310 R39 2.91582 0.00004 0.00007 0.00004 0.00011 2.91594 R40 2.69026 -0.00000 0.00000 -0.00001 -0.00000 2.69026 R41 2.07494 0.00001 -0.00003 0.00001 -0.00002 2.07491 R42 2.91250 0.00005 0.00007 0.00007 0.00015 2.91265 R43 2.63726 -0.00000 0.00008 -0.00003 0.00005 2.63731 R44 2.07406 0.00001 -0.00000 0.00003 0.00002 2.07408 R45 2.89981 -0.00004 -0.00005 -0.00003 -0.00008 2.89973 R46 2.67290 -0.00007 -0.00025 0.00004 -0.00021 2.67269 R47 2.07067 0.00002 0.00006 -0.00000 0.00006 2.07073 R48 2.95543 -0.00003 -0.00007 -0.00014 -0.00021 2.95522 R49 2.68477 -0.00002 -0.00006 0.00004 -0.00003 2.68474 R50 2.07181 0.00000 -0.00002 -0.00001 -0.00004 2.07178 R51 2.78115 0.00002 0.00009 -0.00002 0.00007 2.78122 R52 2.67699 -0.00000 -0.00006 0.00001 -0.00005 2.67693 R53 2.06688 0.00000 -0.00005 0.00003 -0.00003 2.06685 R54 2.73998 0.00004 0.00021 -0.00000 0.00020 2.74018 R55 2.70102 -0.00000 -0.00002 0.00002 -0.00000 2.70102 R56 2.07373 -0.00001 -0.00001 -0.00004 -0.00005 2.07369 R57 2.80362 -0.00003 -0.00020 -0.00003 -0.00023 2.80339 R58 2.60499 0.00011 0.00094 0.00006 0.00101 2.60600 R59 2.32670 -0.00000 -0.00013 0.00001 -0.00012 2.32658 R60 1.90762 0.00001 0.00010 -0.00002 0.00008 1.90770 R61 1.90743 0.00001 0.00010 -0.00001 0.00009 1.90752 R62 1.90972 0.00002 0.00018 0.00003 0.00021 1.90993 R63 1.90654 0.00002 0.00022 0.00005 0.00027 1.90680 R64 1.83302 0.00000 -0.00001 -0.00001 -0.00002 1.83300 R65 1.84354 0.00002 -0.00002 0.00004 0.00002 1.84356 R66 1.84204 -0.00000 -0.00002 0.00002 -0.00000 1.84204 R67 1.83088 0.00000 -0.00004 0.00000 -0.00004 1.83085 R68 3.01788 -0.00006 -0.00006 0.00005 -0.00001 3.01787 R69 1.83734 0.00002 0.00004 -0.00001 0.00003 1.83737 R70 3.03081 0.00021 0.00019 0.00012 0.00031 3.03112 R71 1.83645 0.00003 0.00013 -0.00006 0.00007 1.83652 R72 2.79027 -0.00002 0.00006 -0.00002 0.00004 2.79031 R73 2.79419 0.00001 0.00006 -0.00003 0.00003 2.79422 R74 3.01335 0.00008 0.00013 0.00014 0.00026 3.01361 R75 3.01838 0.00002 0.00032 -0.00006 0.00026 3.01864 R76 3.09969 -0.00008 -0.00067 0.00007 -0.00060 3.09909 R77 3.08691 -0.00010 -0.00049 0.00012 -0.00038 3.08654 A1 2.24964 0.00001 0.00001 -0.00002 -0.00001 2.24963 A2 2.01209 -0.00000 0.00000 0.00001 0.00001 2.01210 A3 2.02145 -0.00001 -0.00001 0.00001 -0.00000 2.02145 A4 1.98190 -0.00000 0.00002 -0.00002 -0.00000 1.98189 A5 2.18571 0.00001 -0.00008 0.00001 -0.00007 2.18563 A6 2.11558 -0.00001 0.00006 0.00001 0.00007 2.11565 A7 1.92468 -0.00001 -0.00002 -0.00002 -0.00004 1.92464 A8 1.91734 -0.00000 0.00016 0.00000 0.00016 1.91750 A9 1.91698 0.00000 -0.00010 -0.00001 -0.00011 1.91688 A10 1.93057 0.00000 -0.00011 0.00003 -0.00008 1.93049 A11 1.94201 0.00000 0.00011 0.00001 0.00012 1.94213 A12 1.83023 -0.00000 -0.00003 -0.00001 -0.00005 1.83018 A13 2.15343 -0.00000 -0.00006 0.00000 -0.00005 2.15338 A14 2.06430 -0.00000 0.00001 -0.00001 0.00001 2.06431 A15 2.06527 0.00000 0.00004 0.00001 0.00005 2.06531 A16 2.14020 0.00000 -0.00008 -0.00000 -0.00009 2.14011 A17 2.13976 0.00001 0.00023 -0.00006 0.00018 2.13994 A18 2.00208 -0.00001 -0.00017 0.00005 -0.00012 2.00196 A19 2.16769 -0.00001 -0.00009 0.00000 -0.00009 2.16760 A20 2.07838 0.00000 0.00008 0.00004 0.00012 2.07851 A21 2.03700 0.00001 -0.00001 -0.00004 -0.00004 2.03696 A22 1.90403 -0.00001 -0.00015 -0.00005 -0.00020 1.90383 A23 1.93311 -0.00001 -0.00003 -0.00006 -0.00008 1.93303 A24 1.94371 0.00004 0.00031 0.00000 0.00031 1.94402 A25 1.85979 0.00001 0.00018 0.00004 0.00023 1.86001 A26 1.91279 -0.00001 -0.00005 0.00003 -0.00002 1.91277 A27 1.90848 -0.00002 -0.00028 0.00004 -0.00024 1.90824 A28 1.95132 0.00006 0.00002 -0.00013 -0.00010 1.95121 A29 1.93308 -0.00002 -0.00026 0.00016 -0.00011 1.93297 A30 1.91191 0.00001 0.00030 0.00006 0.00036 1.91228 A31 1.84185 -0.00004 -0.00005 -0.00011 -0.00016 1.84169 A32 1.90650 -0.00001 -0.00004 -0.00011 -0.00015 1.90635 A33 1.91803 0.00001 0.00002 0.00012 0.00014 1.91817 A34 2.02458 -0.00000 -0.00003 0.00000 -0.00002 2.02456 A35 2.31389 0.00000 0.00004 0.00001 0.00004 2.31393 A36 1.94468 -0.00000 -0.00001 -0.00001 -0.00002 1.94466 A37 2.13015 -0.00000 0.00003 -0.00001 0.00001 2.13016 A38 2.07785 -0.00001 -0.00002 -0.00000 -0.00002 2.07783 A39 2.07497 0.00001 -0.00001 0.00001 0.00000 2.07497 A40 2.20764 0.00002 0.00007 -0.00000 0.00007 2.20771 A41 1.83212 -0.00000 -0.00000 0.00001 0.00001 1.83213 A42 2.24341 -0.00002 -0.00007 -0.00001 -0.00008 2.24334 A43 1.98182 -0.00001 -0.00026 0.00006 -0.00020 1.98162 A44 1.92079 0.00001 0.00037 -0.00016 0.00022 1.92101 A45 1.91510 -0.00001 -0.00031 0.00016 -0.00014 1.91496 A46 1.84380 -0.00001 0.00016 -0.00006 0.00010 1.84390 A47 1.90022 0.00001 0.00009 -0.00002 0.00007 1.90029 A48 1.89954 0.00000 -0.00003 0.00000 -0.00002 1.89952 A49 1.97836 0.00003 0.00003 0.00021 0.00024 1.97860 A50 1.93952 -0.00002 -0.00030 0.00004 -0.00026 1.93926 A51 1.91246 0.00000 0.00029 -0.00018 0.00012 1.91258 A52 1.81633 -0.00001 0.00002 0.00005 0.00007 1.81641 A53 1.89153 -0.00001 0.00003 -0.00015 -0.00013 1.89140 A54 1.92323 0.00001 -0.00009 0.00004 -0.00005 1.92318 A55 1.77369 -0.00000 0.00007 0.00001 0.00008 1.77377 A56 1.90902 0.00002 0.00009 0.00007 0.00016 1.90918 A57 1.93451 -0.00000 -0.00002 -0.00002 -0.00004 1.93447 A58 1.96682 -0.00001 -0.00013 -0.00005 -0.00018 1.96664 A59 1.93267 0.00001 0.00004 -0.00002 0.00002 1.93269 A60 1.94074 -0.00001 -0.00004 0.00001 -0.00003 1.94072 A61 1.74876 0.00001 0.00006 -0.00002 0.00004 1.74880 A62 2.00865 0.00002 0.00015 -0.00016 -0.00002 2.00864 A63 1.90523 -0.00000 0.00008 0.00001 0.00009 1.90532 A64 2.04115 -0.00001 -0.00020 -0.00006 -0.00026 2.04089 A65 1.89795 -0.00002 -0.00015 0.00015 0.00000 1.89796 A66 1.85766 0.00000 0.00006 0.00009 0.00015 1.85781 A67 1.77221 -0.00001 -0.00004 0.00002 -0.00001 1.77220 A68 1.90666 0.00000 0.00004 -0.00006 -0.00002 1.90664 A69 1.99334 -0.00000 -0.00021 0.00006 -0.00015 1.99319 A70 1.87881 0.00001 0.00014 -0.00007 0.00008 1.87889 A71 1.95319 -0.00000 -0.00002 -0.00001 -0.00003 1.95315 A72 1.94906 0.00000 0.00010 0.00004 0.00014 1.94919 A73 1.79624 -0.00001 -0.00011 0.00006 -0.00004 1.79620 A74 1.84973 0.00002 0.00025 0.00005 0.00029 1.85002 A75 1.97629 -0.00001 -0.00014 -0.00003 -0.00017 1.97612 A76 1.93567 0.00001 -0.00008 -0.00000 -0.00009 1.93559 A77 1.94922 -0.00000 -0.00004 -0.00006 -0.00011 1.94911 A78 1.94908 -0.00000 0.00012 -0.00001 0.00012 1.94920 A79 1.95989 -0.00002 -0.00026 0.00015 -0.00011 1.95978 A80 1.85885 0.00001 -0.00003 0.00004 0.00001 1.85886 A81 1.93415 -0.00000 0.00022 -0.00014 0.00008 1.93423 A82 1.89911 0.00000 0.00026 -0.00011 0.00015 1.89926 A83 1.90491 0.00000 -0.00018 0.00002 -0.00016 1.90475 A84 1.90563 0.00001 0.00001 0.00004 0.00005 1.90568 A85 2.02796 0.00001 -0.00018 -0.00000 -0.00019 2.02778 A86 1.85829 0.00001 -0.00001 -0.00000 -0.00000 1.85829 A87 1.89051 0.00000 0.00007 0.00007 0.00014 1.89064 A88 1.90424 -0.00003 -0.00003 -0.00001 -0.00005 1.90419 A89 1.86030 -0.00001 0.00015 -0.00015 0.00001 1.86031 A90 1.92197 0.00001 0.00001 0.00010 0.00011 1.92208 A91 2.12350 -0.00000 -0.00005 0.00000 -0.00005 2.12345 A92 2.13574 -0.00002 -0.00015 0.00003 -0.00012 2.13562 A93 2.02391 0.00002 0.00020 -0.00003 0.00017 2.02408 A94 2.01770 -0.00002 -0.00016 0.00003 -0.00013 2.01757 A95 2.15726 0.00002 0.00019 -0.00002 0.00016 2.15742 A96 2.10801 0.00001 -0.00004 -0.00002 -0.00006 2.10796 A97 2.05313 0.00001 -0.00063 0.00001 -0.00065 2.05248 A98 2.06935 -0.00001 -0.00069 -0.00005 -0.00078 2.06858 A99 2.07221 -0.00001 -0.00077 -0.00003 -0.00084 2.07138 A100 2.02024 -0.00002 -0.00206 -0.00024 -0.00231 2.01793 A101 2.12211 -0.00002 -0.00231 -0.00021 -0.00253 2.11959 A102 2.04434 0.00000 -0.00193 -0.00028 -0.00222 2.04212 A103 2.06216 -0.00000 0.00003 0.00001 0.00004 2.06220 A104 1.94440 -0.00002 -0.00006 0.00001 -0.00005 1.94435 A105 1.81817 -0.00001 -0.00001 0.00001 -0.00001 1.81816 A106 1.84755 0.00001 0.00001 0.00001 0.00003 1.84757 A107 2.22189 0.00002 0.00031 -0.00008 0.00023 2.22212 A108 2.20506 -0.00003 -0.00015 -0.00007 -0.00021 2.20484 A109 2.05572 0.00002 0.00007 -0.00000 0.00009 2.05581 A110 2.11752 -0.00003 0.00011 -0.00002 0.00013 2.11764 A111 2.09962 0.00001 -0.00010 -0.00002 -0.00009 2.09953 A112 1.89107 -0.00001 0.00005 -0.00005 0.00000 1.89108 A113 1.89121 0.00001 -0.00009 0.00001 -0.00007 1.89113 A114 1.84568 -0.00001 0.00005 -0.00002 0.00004 1.84572 A115 1.90135 0.00002 0.00006 0.00010 0.00016 1.90151 A116 1.98207 -0.00001 -0.00022 -0.00014 -0.00036 1.98171 A117 1.94214 0.00005 0.00015 0.00015 0.00030 1.94244 A118 1.93763 0.00001 0.00005 0.00001 0.00006 1.93770 A119 1.90190 0.00001 0.00020 -0.00001 0.00022 1.90212 A120 2.12449 -0.00009 -0.00011 -0.00036 -0.00046 2.12403 A121 2.08794 0.00017 -0.00014 -0.00009 -0.00023 2.08772 A122 2.20389 -0.00008 0.00022 -0.00032 -0.00010 2.20380 A123 1.99093 0.00003 0.00044 0.00000 0.00044 1.99137 A124 1.83117 -0.00002 -0.00068 -0.00023 -0.00091 1.83025 A125 1.74939 0.00000 0.00032 0.00008 0.00040 1.74979 A126 2.05286 0.00001 0.00009 0.00004 0.00013 2.05299 A127 1.99991 -0.00003 -0.00060 -0.00005 -0.00065 1.99926 A128 1.80419 0.00001 0.00045 0.00017 0.00062 1.80481 A129 2.06668 0.00006 0.00024 0.00014 0.00038 2.06706 A130 1.78443 0.00015 -0.00001 0.00017 0.00016 1.78459 A131 1.70483 -0.00032 -0.00018 -0.00031 -0.00049 1.70434 A132 2.03018 -0.00012 -0.00025 -0.00003 -0.00027 2.02992 A133 1.99856 0.00013 0.00010 -0.00007 0.00002 1.99859 A134 1.83554 0.00008 0.00011 0.00007 0.00018 1.83572 D1 0.00297 0.00000 0.00006 0.00007 0.00013 0.00309 D2 -3.14023 -0.00000 -0.00004 0.00007 0.00003 -3.14020 D3 0.00576 -0.00000 0.00001 -0.00008 -0.00007 0.00569 D4 -3.13422 0.00000 0.00010 -0.00007 0.00002 -3.13420 D5 0.01474 0.00000 -0.00018 0.00019 0.00001 0.01475 D6 -3.13049 0.00001 0.00018 0.00044 0.00061 -3.12988 D7 -0.02518 0.00000 0.00002 0.00004 0.00006 -0.02512 D8 -3.03164 0.00002 -0.00131 0.00108 -0.00023 -3.03187 D9 3.11989 -0.00001 -0.00031 -0.00020 -0.00051 3.11937 D10 0.11343 0.00002 -0.00165 0.00084 -0.00080 0.11262 D11 0.04403 0.00001 0.00386 0.00031 0.00417 0.04819 D12 -3.07624 0.00001 0.00382 0.00032 0.00414 -3.07210 D13 2.17631 0.00001 0.00381 0.00033 0.00414 2.18046 D14 -0.94395 0.00001 0.00377 0.00034 0.00412 -0.93984 D15 -2.10240 0.00001 0.00381 0.00031 0.00412 -2.09828 D16 1.06052 0.00001 0.00377 0.00032 0.00409 1.06461 D17 -0.04358 -0.00001 -0.00392 -0.00029 -0.00421 -0.04780 D18 3.08922 -0.00001 -0.00377 -0.00017 -0.00394 3.08529 D19 -2.16805 -0.00001 -0.00403 -0.00030 -0.00433 -2.17238 D20 0.96476 -0.00000 -0.00388 -0.00018 -0.00406 0.96070 D21 2.08814 -0.00001 -0.00398 -0.00031 -0.00429 2.08385 D22 -1.06223 -0.00001 -0.00383 -0.00019 -0.00402 -1.06625 D23 -0.01332 -0.00000 -0.00100 -0.00014 -0.00113 -0.01446 D24 -3.10090 -0.00000 -0.00045 0.00008 -0.00037 -3.10127 D25 3.10693 -0.00001 -0.00096 -0.00015 -0.00111 3.10583 D26 0.01936 -0.00000 -0.00041 0.00006 -0.00035 0.01901 D27 -0.02286 -0.00001 -0.00226 -0.00008 -0.00233 -0.02519 D28 2.96513 -0.00000 -0.00103 -0.00031 -0.00133 2.96380 D29 3.06865 -0.00001 -0.00275 -0.00028 -0.00303 3.06561 D30 -0.22655 -0.00000 -0.00152 -0.00052 -0.00203 -0.22858 D31 0.01319 0.00000 0.00118 0.00012 0.00130 0.01448 D32 -3.12015 -0.00000 0.00104 0.00000 0.00104 -3.11911 D33 3.13856 0.00001 0.00046 0.00018 0.00064 3.13920 D34 0.00522 0.00000 0.00032 0.00006 0.00039 0.00561 D35 0.02279 0.00001 0.00215 0.00009 0.00224 0.02503 D36 -2.96684 0.00000 0.00090 0.00032 0.00123 -2.96561 D37 -3.10293 0.00000 0.00285 0.00003 0.00288 -3.10006 D38 0.19062 0.00000 0.00160 0.00026 0.00187 0.19249 D39 -3.10732 -0.00001 -0.00077 0.00014 -0.00063 -3.10795 D40 1.11328 -0.00000 -0.00106 0.00029 -0.00077 1.11251 D41 -0.97652 -0.00000 -0.00107 0.00028 -0.00079 -0.97731 D42 -1.06559 -0.00001 -0.00065 0.00013 -0.00052 -1.06611 D43 -3.12818 -0.00000 -0.00094 0.00028 -0.00066 -3.12884 D44 1.06521 -0.00001 -0.00095 0.00027 -0.00068 1.06453 D45 1.06233 -0.00002 -0.00082 0.00014 -0.00068 1.06165 D46 -1.00026 -0.00001 -0.00111 0.00029 -0.00082 -1.00108 D47 -3.09006 -0.00001 -0.00112 0.00028 -0.00084 -3.09090 D48 -2.00759 -0.00003 -0.00285 0.00020 -0.00265 -2.01024 D49 2.18788 -0.00001 -0.00284 0.00027 -0.00257 2.18530 D50 0.12470 0.00001 -0.00259 0.00018 -0.00240 0.12230 D51 -2.79466 -0.00005 -0.00061 0.00074 0.00013 -2.79453 D52 1.45022 -0.00003 -0.00045 0.00051 0.00006 1.45028 D53 -0.67937 -0.00003 -0.00034 0.00055 0.00021 -0.67916 D54 1.43973 -0.00001 -0.00039 0.00085 0.00046 1.44019 D55 -0.59857 -0.00000 -0.00023 0.00062 0.00039 -0.59818 D56 -2.72817 0.00000 -0.00011 0.00066 0.00055 -2.72762 D57 -0.67876 -0.00001 -0.00044 0.00056 0.00012 -0.67864 D58 -2.71706 -0.00000 -0.00028 0.00033 0.00005 -2.71701 D59 1.43653 0.00000 -0.00017 0.00037 0.00020 1.43673 D60 1.67727 0.00001 -0.00020 -0.00101 -0.00121 1.67606 D61 -2.50302 -0.00002 -0.00054 -0.00096 -0.00150 -2.50452 D62 -0.44176 -0.00004 -0.00057 -0.00093 -0.00150 -0.44327 D63 -3.10511 0.00000 0.00019 0.00027 0.00046 -3.10465 D64 0.01399 -0.00000 0.00000 -0.00002 -0.00001 0.01397 D65 0.04631 0.00001 0.00086 0.00002 0.00087 0.04718 D66 -3.11778 0.00000 0.00066 -0.00027 0.00039 -3.11738 D67 -0.00512 0.00000 0.00007 0.00000 0.00007 -0.00504 D68 3.13314 0.00000 0.00027 0.00017 0.00044 3.13358 D69 3.12870 0.00000 -0.00046 0.00021 -0.00025 3.12845 D70 -0.01623 0.00000 -0.00026 0.00037 0.00011 -0.01611 D71 3.13347 -0.00000 -0.00037 -0.00010 -0.00047 3.13300 D72 0.00137 -0.00000 0.00027 -0.00034 -0.00008 0.00129 D73 -2.93270 0.00002 0.00272 0.00008 0.00279 -2.92991 D74 -0.23561 -0.00001 -0.00262 -0.00012 -0.00273 -0.23835 D75 0.23135 0.00003 0.00291 0.00036 0.00326 0.23462 D76 2.92844 -0.00000 -0.00243 0.00017 -0.00226 2.92618 D77 -0.01316 -0.00000 -0.00006 -0.00002 -0.00007 -0.01324 D78 3.10665 -0.00001 -0.00024 -0.00029 -0.00053 3.10612 D79 -0.00429 0.00000 -0.00007 0.00004 -0.00003 -0.00432 D80 3.14142 0.00000 -0.00032 -0.00017 -0.00048 3.14094 D81 0.02357 -0.00000 0.00014 -0.00024 -0.00010 0.02347 D82 3.03173 -0.00002 0.00151 -0.00128 0.00023 3.03196 D83 -3.12145 -0.00000 0.00035 -0.00007 0.00027 -3.12118 D84 -0.11329 -0.00002 0.00171 -0.00111 0.00061 -0.11268 D85 -2.64453 -0.00001 0.00047 0.00000 0.00048 -2.64406 D86 1.55594 -0.00000 0.00055 0.00003 0.00058 1.55652 D87 -0.59005 -0.00001 0.00055 -0.00002 0.00053 -0.58952 D88 -0.53800 -0.00000 0.00089 -0.00020 0.00069 -0.53731 D89 -2.62071 0.00000 0.00096 -0.00017 0.00079 -2.61992 D90 1.51648 0.00000 0.00097 -0.00022 0.00074 1.51723 D91 1.49962 -0.00000 0.00098 -0.00024 0.00075 1.50037 D92 -0.58309 0.00000 0.00106 -0.00021 0.00085 -0.58224 D93 -2.72908 0.00000 0.00106 -0.00026 0.00080 -2.72828 D94 2.37099 0.00001 -0.00128 0.00035 -0.00093 2.37006 D95 0.22511 0.00001 -0.00128 0.00040 -0.00087 0.22424 D96 -1.81297 0.00000 -0.00145 0.00046 -0.00099 -1.81396 D97 -2.83777 0.00003 0.00061 -0.00010 0.00051 -2.83725 D98 1.24028 0.00002 0.00074 0.00008 0.00082 1.24110 D99 -0.84653 0.00001 0.00050 0.00007 0.00057 -0.84596 D100 -0.72840 0.00001 0.00027 0.00010 0.00037 -0.72802 D101 -2.93353 0.00001 0.00040 0.00029 0.00068 -2.93285 D102 1.26284 -0.00001 0.00017 0.00027 0.00043 1.26327 D103 1.31840 0.00001 0.00019 0.00010 0.00029 1.31870 D104 -0.88673 0.00000 0.00032 0.00028 0.00060 -0.88613 D105 -2.97355 -0.00001 0.00008 0.00027 0.00035 -2.97320 D106 2.74289 0.00002 -0.00108 0.00029 -0.00079 2.74209 D107 0.60770 -0.00001 -0.00097 -0.00002 -0.00099 0.60672 D108 -1.41698 0.00001 -0.00097 0.00012 -0.00086 -1.41783 D109 0.62837 0.00000 -0.00026 -0.00003 -0.00029 0.62808 D110 -1.35286 -0.00001 -0.00042 0.00005 -0.00036 -1.35323 D111 2.73361 -0.00001 -0.00041 -0.00000 -0.00041 2.73320 D112 2.66952 0.00001 -0.00017 0.00003 -0.00014 2.66937 D113 0.68828 0.00000 -0.00033 0.00012 -0.00021 0.68807 D114 -1.50843 0.00000 -0.00033 0.00006 -0.00027 -1.50869 D115 -1.42745 0.00000 -0.00029 -0.00001 -0.00030 -1.42774 D116 2.87451 -0.00001 -0.00045 0.00008 -0.00037 2.87414 D117 0.67780 -0.00001 -0.00044 0.00002 -0.00042 0.67738 D118 -2.80466 0.00001 0.00193 0.00058 0.00251 -2.80215 D119 1.51945 0.00001 0.00186 0.00056 0.00242 1.52187 D120 -0.66238 0.00001 0.00194 0.00061 0.00255 -0.65983 D121 0.57416 0.00000 0.00049 -0.00011 0.00039 0.57455 D122 -1.45949 -0.00001 0.00054 -0.00015 0.00039 -1.45910 D123 2.68124 -0.00002 0.00030 -0.00015 0.00015 2.68139 D124 2.75723 0.00002 0.00061 -0.00036 0.00025 2.75748 D125 0.72358 0.00001 0.00065 -0.00041 0.00025 0.72383 D126 -1.41887 0.00000 0.00042 -0.00041 0.00001 -1.41886 D127 -1.42262 0.00001 0.00043 -0.00017 0.00027 -1.42236 D128 2.82691 -0.00001 0.00047 -0.00021 0.00026 2.82718 D129 0.68446 -0.00001 0.00024 -0.00021 0.00003 0.68448 D130 0.97017 -0.00002 -0.00049 -0.00000 -0.00049 0.96968 D131 -1.07558 -0.00003 -0.00053 0.00021 -0.00032 -1.07590 D132 3.08311 -0.00001 -0.00025 -0.00002 -0.00027 3.08284 D133 1.55734 0.00000 -0.00037 0.00026 -0.00011 1.55723 D134 -0.51976 0.00000 -0.00052 0.00029 -0.00023 -0.51999 D135 -2.59045 -0.00001 -0.00063 0.00030 -0.00034 -2.59079 D136 -2.72386 0.00001 -0.00029 0.00019 -0.00010 -2.72396 D137 1.48223 0.00001 -0.00044 0.00021 -0.00023 1.48200 D138 -0.58846 -0.00001 -0.00056 0.00022 -0.00034 -0.58880 D139 -0.57588 0.00001 -0.00009 0.00018 0.00010 -0.57579 D140 -2.65298 0.00001 -0.00023 0.00021 -0.00002 -2.65301 D141 1.55951 -0.00000 -0.00035 0.00021 -0.00014 1.55938 D142 -0.60524 -0.00000 -0.00055 0.00004 -0.00050 -0.60575 D143 -2.51596 0.00000 -0.00059 0.00008 -0.00052 -2.51648 D144 1.61672 0.00000 -0.00073 0.00011 -0.00062 1.61610 D145 1.87906 -0.00003 -0.00121 0.00008 -0.00113 1.87793 D146 -0.24542 0.00000 -0.00104 0.00009 -0.00094 -0.24636 D147 -2.31205 -0.00002 -0.00108 -0.00006 -0.00114 -2.31319 D148 -2.43271 -0.00001 -0.00101 0.00016 -0.00085 -2.43355 D149 1.72600 0.00002 -0.00084 0.00018 -0.00067 1.72534 D150 -0.34062 -0.00000 -0.00088 0.00002 -0.00086 -0.34149 D151 -0.24646 -0.00001 -0.00095 0.00011 -0.00084 -0.24730 D152 -2.37094 0.00002 -0.00078 0.00012 -0.00066 -2.37160 D153 1.84562 -0.00000 -0.00082 -0.00003 -0.00085 1.84476 D154 -2.96546 0.00001 0.00541 -0.00004 0.00537 -2.96008 D155 1.38047 0.00001 0.00544 -0.00013 0.00531 1.38578 D156 -0.80585 0.00001 0.00547 -0.00005 0.00542 -0.80042 D157 -2.26845 -0.00002 0.00229 -0.00094 0.00135 -2.26710 D158 1.03473 0.00001 0.00067 0.00030 0.00097 1.03570 D159 -0.21513 -0.00002 0.00226 -0.00088 0.00139 -0.21374 D160 3.08805 0.00001 0.00064 0.00037 0.00101 3.08906 D161 1.86286 -0.00000 0.00232 -0.00088 0.00144 1.86430 D162 -1.11715 0.00002 0.00070 0.00036 0.00107 -1.11608 D163 0.19138 -0.00001 0.00114 -0.00043 0.00071 0.19209 D164 -1.92498 0.00001 0.00133 -0.00057 0.00076 -1.92422 D165 2.28066 0.00000 0.00140 -0.00056 0.00084 2.28150 D166 -1.20304 -0.00000 -0.00281 0.00158 -0.00123 -1.20427 D167 1.78113 0.00001 -0.00152 0.00134 -0.00019 1.78094 D168 0.89692 -0.00000 -0.00298 0.00157 -0.00140 0.89553 D169 -2.40210 0.00000 -0.00169 0.00133 -0.00035 -2.40245 D170 2.97184 -0.00001 -0.00290 0.00161 -0.00129 2.97055 D171 -0.32718 -0.00000 -0.00161 0.00137 -0.00025 -0.32743 D172 -0.22354 0.00000 0.00126 -0.00003 0.00122 -0.22232 D173 -2.42484 0.00000 0.00151 -0.00002 0.00148 -2.42336 D174 1.82229 0.00002 0.00134 0.00010 0.00144 1.82373 D175 0.00585 -0.00002 0.00141 -0.00065 0.00076 0.00661 D176 -3.11369 0.00000 0.00230 -0.00020 0.00211 -3.11159 D177 3.13913 -0.00002 0.00155 -0.00053 0.00102 3.14015 D178 0.01958 0.00001 0.00244 -0.00008 0.00237 0.02195 D179 2.98232 -0.00002 -0.00381 -0.00028 -0.00409 2.97822 D180 0.31196 0.00007 0.01085 0.00145 0.01230 0.32426 D181 -0.18065 -0.00004 -0.00467 -0.00072 -0.00539 -0.18604 D182 -2.85101 0.00005 0.00998 0.00102 0.01100 -2.84001 D183 3.08720 0.00000 -0.00763 -0.00266 -0.01030 3.07690 D184 0.81604 -0.00001 -0.00752 -0.00252 -0.01005 0.80599 D185 -1.05035 -0.00002 -0.00793 -0.00267 -0.01060 -1.06095 D186 0.87575 0.00003 0.00283 0.00120 0.00401 0.87976 D187 -1.38075 0.00002 0.00297 0.00098 0.00396 -1.37678 D188 3.02755 -0.00002 0.00292 0.00095 0.00388 3.03143 D189 2.43320 0.00003 0.00222 0.00043 0.00265 2.43585 D190 0.19900 0.00001 0.00215 0.00060 0.00276 0.20175 D191 -2.02414 0.00003 0.00251 0.00050 0.00300 -2.02113 D192 2.99774 0.00007 -0.00004 -0.00045 -0.00049 2.99725 D193 0.71868 -0.00005 -0.00016 -0.00077 -0.00093 0.71774 D194 -1.51279 -0.00020 -0.00020 -0.00071 -0.00092 -1.51371 D195 2.95023 -0.00003 -0.00071 0.00005 -0.00066 2.94957 D196 -1.19363 -0.00001 -0.00027 0.00008 -0.00019 -1.19382 D197 1.06234 -0.00000 -0.00021 0.00023 0.00002 1.06236 D198 -2.42426 0.00010 0.00031 0.00124 0.00155 -2.42271 D199 -0.22347 0.00002 0.00052 0.00117 0.00170 -0.22178 D200 2.02695 0.00002 0.00036 0.00115 0.00151 2.02846 Item Value Threshold Converged? Maximum Force 0.000316 0.002500 YES RMS Force 0.000033 0.001667 YES Maximum Displacement 0.025207 0.010000 NO RMS Displacement 0.003122 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H29N7O14P2)] Deg. of freedom 213 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.562269 4.277167 -0.338916 2 6 0 -3.124425 1.702019 0.410946 3 6 0 8.150877 1.594157 -1.270739 4 6 0 7.064022 0.938943 -2.092286 5 6 0 5.937995 0.445084 -1.563737 6 6 0 6.630993 1.014771 0.639724 7 6 0 -3.160453 -2.243393 -0.293405 8 6 0 2.216339 -2.097874 -1.586412 9 6 0 -4.006390 3.539857 -0.191962 10 6 0 -4.343747 4.841293 -0.617006 11 6 0 -5.079373 2.700781 0.123771 12 6 0 -4.478765 -1.781956 0.290804 13 6 0 2.568712 -1.060328 -0.542654 14 6 0 -5.448875 -1.215463 -0.756323 15 6 0 2.368794 0.387656 -1.028777 16 6 0 -6.265844 -0.213702 0.086311 17 6 0 3.209789 1.145304 0.017321 18 6 0 -5.195419 0.326693 1.043791 19 6 0 4.362366 0.137432 0.335667 20 6 0 7.799761 1.538803 0.207085 21 6 0 8.715088 2.042768 1.260147 22 7 0 -3.400963 5.743328 -0.994491 23 7 0 9.905617 2.573965 0.810473 24 7 0 -5.640916 5.193703 -0.675804 25 7 0 -6.382572 3.015676 0.066137 26 7 0 -2.794907 2.901523 -0.006287 27 7 0 -4.497732 1.500909 0.495593 28 7 0 5.671642 0.476829 -0.187046 29 8 0 -6.247309 -2.271002 -1.280769 30 8 0 1.038827 0.783531 -1.177703 31 8 0 -7.215531 -0.920875 0.859822 32 8 0 2.364807 1.321840 1.145702 33 8 0 -0.948264 -2.227760 2.801702 34 8 0 0.647346 -5.385224 -0.247036 35 8 0 8.467559 1.981654 2.464633 36 8 0 -0.673427 -0.769151 0.691471 37 8 0 -0.553834 -3.508494 -1.679800 38 8 0 -4.256438 -0.717759 1.228483 39 8 0 3.957256 -1.124045 -0.200537 40 8 0 -2.339711 -2.800156 0.767844 41 8 0 1.964591 -3.403569 -0.988413 42 8 0 0.157551 -3.253674 0.827585 43 15 0 -0.965691 -2.121055 1.208376 44 15 0 0.464858 -3.846849 -0.662870 45 1 0 -7.595886 4.611252 -0.404495 46 1 0 -2.426059 0.918117 0.670593 47 1 0 9.116548 1.094346 -1.459566 48 1 0 8.300160 2.637389 -1.609303 49 1 0 7.213741 0.847383 -3.164101 50 1 0 5.184226 -0.054152 -2.158950 51 1 0 6.424078 0.994352 1.704998 52 1 0 -3.317793 -3.044652 -1.018324 53 1 0 -2.628167 -1.420117 -0.774352 54 1 0 3.047833 -2.248696 -2.278225 55 1 0 1.327391 -1.776398 -2.137023 56 1 0 -4.965404 -2.616280 0.810852 57 1 0 1.951155 -1.213350 0.351048 58 1 0 -4.902268 -0.696745 -1.554916 59 1 0 2.840167 0.505703 -2.012901 60 1 0 -6.734288 0.586904 -0.497065 61 1 0 3.598605 2.101874 -0.351125 62 1 0 -5.635176 0.589747 2.010055 63 1 0 4.468608 0.067849 1.425641 64 1 0 -3.690844 6.703866 -1.106049 65 1 0 -2.434732 5.551338 -0.774354 66 1 0 10.463038 3.048864 1.507073 67 1 0 10.022401 2.867488 -0.147838 68 1 0 -6.620139 -1.980078 -2.127658 69 1 0 0.578398 0.638583 -0.329923 70 1 0 -7.496857 -1.674485 0.309282 71 1 0 2.790312 1.933748 1.764707 72 1 0 -1.197419 -3.106561 3.134849 73 1 0 0.747232 -5.952864 -1.029525 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0939997 0.0316800 0.0255801 726 basis functions, 1396 primitive gaussians, 726 cartesian basis functions 173 alpha electrons 173 beta electrons nuclear repulsion energy 6166.6917154880 Hartrees. NAtoms= 73 NActive= 73 NUniq= 73 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 1.94D+04 ExpMxC= 2.91D+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) = -2936.90496789 A.U. after 9 cycles Convg = 0.8593D-08 -V/T = 2.0078 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000186905 RMS 0.000019882 Step number 83 out of a maximum of 421 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 2.93D+00 RLast= 3.49D-02 DXMaxT set to 9.41D-01 Eigenvalues --- 0.00051 0.00091 0.00164 0.00189 0.00296 Eigenvalues --- 0.00329 0.00364 0.00454 0.00470 0.00529 Eigenvalues --- 0.00601 0.00679 0.00856 0.00928 0.00990 Eigenvalues --- 0.01213 0.01280 0.01487 0.01632 0.01779 Eigenvalues --- 0.01840 0.01971 0.02110 0.02163 0.02212 Eigenvalues --- 0.02239 0.02263 0.02295 0.02348 0.02402 Eigenvalues --- 0.02432 0.02583 0.02634 0.02719 0.02753 Eigenvalues --- 0.02845 0.02996 0.03057 0.03218 0.03263 Eigenvalues --- 0.03322 0.03667 0.03760 0.04021 0.04237 Eigenvalues --- 0.04350 0.04486 0.04608 0.04892 0.05056 Eigenvalues --- 0.05069 0.05131 0.05329 0.05381 0.05597 Eigenvalues --- 0.05618 0.05656 0.05763 0.05869 0.05939 Eigenvalues --- 0.05953 0.06086 0.06300 0.06320 0.06492 Eigenvalues --- 0.07096 0.07112 0.07143 0.07327 0.07663 Eigenvalues --- 0.07966 0.08364 0.08530 0.09038 0.09976 Eigenvalues --- 0.10106 0.10316 0.11128 0.11981 0.12052 Eigenvalues --- 0.13050 0.13618 0.13676 0.14297 0.14649 Eigenvalues --- 0.14987 0.15375 0.15508 0.15828 0.15937 Eigenvalues --- 0.15965 0.15981 0.15997 0.16000 0.16000 Eigenvalues --- 0.16011 0.16029 0.16051 0.16077 0.16145 Eigenvalues --- 0.16193 0.16312 0.16645 0.16794 0.17374 Eigenvalues --- 0.17677 0.18120 0.18468 0.19272 0.19644 Eigenvalues --- 0.20042 0.20596 0.20805 0.21462 0.21974 Eigenvalues --- 0.22681 0.23018 0.23294 0.23451 0.23534 Eigenvalues --- 0.23866 0.23952 0.24588 0.24883 0.24968 Eigenvalues --- 0.25001 0.25020 0.25072 0.25214 0.25488 Eigenvalues --- 0.25767 0.25810 0.26756 0.27329 0.27411 Eigenvalues --- 0.27946 0.28114 0.28639 0.28788 0.29710 Eigenvalues --- 0.30698 0.32057 0.33884 0.33902 0.34058 Eigenvalues --- 0.34190 0.34200 0.34230 0.34283 0.34296 Eigenvalues --- 0.34308 0.34334 0.34386 0.34490 0.34507 Eigenvalues --- 0.34647 0.34796 0.35217 0.37138 0.37507 Eigenvalues --- 0.38411 0.38706 0.39593 0.40253 0.40670 Eigenvalues --- 0.40938 0.41448 0.41846 0.42309 0.43256 Eigenvalues --- 0.43340 0.44129 0.44529 0.48371 0.48402 Eigenvalues --- 0.49204 0.49546 0.50056 0.50499 0.50919 Eigenvalues --- 0.51107 0.51227 0.51436 0.51561 0.52162 Eigenvalues --- 0.52867 0.53172 0.53641 0.54943 0.55330 Eigenvalues --- 0.55595 0.55796 0.56847 0.57104 0.57347 Eigenvalues --- 0.60929 0.61138 0.61154 0.63238 0.64598 Eigenvalues --- 0.66756 0.69292 0.76896 0.77927 0.78490 Eigenvalues --- 0.89963 0.93612 0.95168 0.96165 0.98002 Eigenvalues --- 0.99354 1.00055 1.192081000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.496 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.53836 -0.35512 -0.85439 1.02971 -0.67265 DIIS coeff's: 0.78681 -0.72200 0.13523 0.41215 -0.40266 DIIS coeff's: 0.11624 0.16706 -0.43679 0.15550 0.11028 DIIS coeff's: -0.02448 0.12768 -0.28687 0.18636 0.00243 DIIS coeff's: 0.01237 -0.00887 -0.05843 0.04830 -0.00449 DIIS coeff's: -0.01049 0.00877 Cosine: 0.507 > 0.500 Length: 1.797 GDIIS step was calculated using 27 of the last 32 vectors. Iteration 1 RMS(Cart)= 0.00629007 RMS(Int)= 0.00000909 Iteration 2 RMS(Cart)= 0.00001643 RMS(Int)= 0.00000436 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000436 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.53704 -0.00000 0.00000 -0.00000 0.00000 2.53704 R2 2.52667 -0.00000 0.00001 -0.00001 0.00001 2.52668 R3 2.05649 0.00000 0.00001 -0.00001 -0.00000 2.05648 R4 2.47942 -0.00000 0.00002 -0.00001 0.00001 2.47942 R5 2.62773 0.00000 -0.00004 0.00002 -0.00002 2.62771 R6 2.04373 -0.00000 -0.00000 -0.00000 -0.00000 2.04373 R7 2.85686 0.00000 0.00005 -0.00001 0.00005 2.85691 R8 2.87233 0.00000 -0.00000 0.00001 0.00001 2.87233 R9 2.08555 -0.00000 -0.00006 -0.00001 -0.00007 2.08548 R10 2.09175 0.00000 0.00002 0.00001 0.00003 2.09178 R11 2.52913 -0.00001 0.00001 0.00001 0.00001 2.52914 R12 2.05241 0.00000 0.00001 -0.00001 -0.00000 2.05240 R13 2.65049 -0.00003 -0.00001 -0.00006 -0.00007 2.65042 R14 2.04552 0.00001 -0.00002 -0.00000 -0.00002 2.04550 R15 2.55484 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D97 -2.83725 0.00002 0.00083 0.00007 0.00091 -2.83634 D98 1.24110 0.00001 0.00106 0.00009 0.00116 1.24226 D99 -0.84596 0.00000 0.00091 0.00002 0.00092 -0.84504 D100 -0.72802 0.00001 0.00081 0.00009 0.00090 -0.72712 D101 -2.93285 0.00000 0.00104 0.00011 0.00115 -2.93170 D102 1.26327 -0.00000 0.00088 0.00003 0.00091 1.26418 D103 1.31870 0.00001 0.00074 0.00017 0.00091 1.31961 D104 -0.88613 0.00000 0.00097 0.00019 0.00115 -0.88498 D105 -2.97320 -0.00000 0.00081 0.00011 0.00092 -2.97227 D106 2.74209 0.00001 -0.00166 -0.00025 -0.00192 2.74017 D107 0.60672 -0.00000 -0.00193 -0.00031 -0.00224 0.60448 D108 -1.41783 -0.00000 -0.00186 -0.00040 -0.00225 -1.42008 D109 0.62808 0.00000 -0.00016 0.00000 -0.00016 0.62792 D110 -1.35323 -0.00001 -0.00043 0.00004 -0.00039 -1.35361 D111 2.73320 -0.00001 -0.00041 0.00001 -0.00040 2.73280 D112 2.66937 0.00001 -0.00003 -0.00007 -0.00010 2.66927 D113 0.68807 -0.00000 -0.00030 -0.00003 -0.00033 0.68774 D114 -1.50869 -0.00000 -0.00028 -0.00006 -0.00034 -1.50903 D115 -1.42774 0.00000 -0.00007 -0.00004 -0.00011 -1.42786 D116 2.87414 -0.00001 -0.00034 -0.00000 -0.00034 2.87380 D117 0.67738 -0.00001 -0.00032 -0.00003 -0.00035 0.67703 D118 -2.80215 -0.00000 0.00064 -0.00024 0.00040 -2.80175 D119 1.52187 -0.00000 0.00061 -0.00020 0.00040 1.52228 D120 -0.65983 -0.00000 0.00062 -0.00025 0.00037 -0.65946 D121 0.57455 -0.00000 0.00059 0.00013 0.00073 0.57528 D122 -1.45910 -0.00001 0.00059 0.00016 0.00075 -1.45835 D123 2.68139 -0.00001 0.00046 0.00020 0.00066 2.68205 D124 2.75748 0.00001 0.00047 0.00006 0.00052 2.75801 D125 0.72383 0.00000 0.00046 0.00009 0.00055 0.72438 D126 -1.41886 0.00001 0.00034 0.00012 0.00046 -1.41841 D127 -1.42236 -0.00000 0.00034 0.00006 0.00040 -1.42196 D128 2.82718 -0.00001 0.00033 0.00009 0.00042 2.82760 D129 0.68448 -0.00001 0.00021 0.00012 0.00033 0.68482 D130 0.96968 -0.00001 -0.00017 -0.00052 -0.00069 0.96899 D131 -1.07590 -0.00002 -0.00005 -0.00045 -0.00051 -1.07641 D132 3.08284 -0.00000 0.00010 -0.00041 -0.00031 3.08253 D133 1.55723 -0.00000 0.00078 -0.00001 0.00077 1.55801 D134 -0.51999 0.00000 0.00073 0.00006 0.00079 -0.51920 D135 -2.59079 -0.00001 0.00048 0.00003 0.00051 -2.59028 D136 -2.72396 0.00001 0.00084 0.00009 0.00093 -2.72303 D137 1.48200 0.00001 0.00079 0.00016 0.00095 1.48295 D138 -0.58880 -0.00000 0.00054 0.00013 0.00067 -0.58813 D139 -0.57579 0.00000 0.00101 -0.00002 0.00099 -0.57479 D140 -2.65301 0.00001 0.00096 0.00004 0.00101 -2.65200 D141 1.55938 -0.00000 0.00071 0.00002 0.00073 1.56011 D142 -0.60575 0.00000 0.00039 0.00006 0.00045 -0.60529 D143 -2.51648 0.00000 0.00027 0.00004 0.00031 -2.51617 D144 1.61610 0.00000 0.00025 0.00012 0.00037 1.61647 D145 1.87793 -0.00001 -0.00184 -0.00033 -0.00217 1.87576 D146 -0.24636 0.00000 -0.00172 -0.00034 -0.00205 -0.24841 D147 -2.31319 -0.00001 -0.00193 -0.00037 -0.00229 -2.31548 D148 -2.43355 -0.00001 -0.00180 -0.00047 -0.00227 -2.43583 D149 1.72534 -0.00000 -0.00167 -0.00048 -0.00215 1.72318 D150 -0.34149 -0.00001 -0.00188 -0.00051 -0.00239 -0.34388 D151 -0.24730 -0.00001 -0.00168 -0.00037 -0.00205 -0.24936 D152 -2.37160 0.00001 -0.00155 -0.00038 -0.00193 -2.37353 D153 1.84476 -0.00000 -0.00176 -0.00041 -0.00217 1.84259 D154 -2.96008 0.00000 0.00158 -0.00000 0.00158 -2.95850 D155 1.38578 -0.00000 0.00162 0.00005 0.00166 1.38744 D156 -0.80042 -0.00001 0.00158 -0.00006 0.00153 -0.79890 D157 -2.26710 -0.00002 0.00103 -0.00099 0.00004 -2.26707 D158 1.03570 0.00001 0.00172 0.00033 0.00205 1.03776 D159 -0.21374 -0.00002 0.00116 -0.00101 0.00015 -0.21359 D160 3.08906 0.00001 0.00185 0.00032 0.00217 3.09124 D161 1.86430 -0.00001 0.00134 -0.00099 0.00035 1.86465 D162 -1.11608 0.00002 0.00204 0.00033 0.00237 -1.11371 D163 0.19209 -0.00001 -0.00105 -0.00011 -0.00116 0.19093 D164 -1.92422 -0.00000 -0.00110 -0.00007 -0.00117 -1.92539 D165 2.28150 -0.00001 -0.00106 -0.00010 -0.00116 2.28034 D166 -1.20427 -0.00000 -0.00292 -0.00057 -0.00349 -1.20775 D167 1.78094 0.00000 -0.00243 -0.00043 -0.00286 1.77808 D168 0.89553 -0.00000 -0.00303 -0.00054 -0.00356 0.89196 D169 -2.40245 0.00000 -0.00254 -0.00040 -0.00294 -2.40539 D170 2.97055 -0.00001 -0.00308 -0.00055 -0.00363 2.96692 D171 -0.32743 -0.00000 -0.00259 -0.00041 -0.00300 -0.33043 D172 -0.22232 0.00000 0.00229 0.00041 0.00270 -0.21962 D173 -2.42336 -0.00000 0.00256 0.00037 0.00294 -2.42042 D174 1.82373 0.00001 0.00271 0.00042 0.00313 1.82686 D175 0.00661 -0.00001 -0.00047 -0.00026 -0.00073 0.00589 D176 -3.11159 -0.00001 -0.00003 -0.00037 -0.00040 -3.11199 D177 3.14015 -0.00001 -0.00027 -0.00017 -0.00044 3.13971 D178 0.02195 -0.00001 0.00017 -0.00028 -0.00011 0.02184 D179 2.97822 -0.00001 -0.00129 -0.00029 -0.00159 2.97663 D180 0.32426 0.00003 0.00391 0.00059 0.00451 0.32877 D181 -0.18604 -0.00001 -0.00172 -0.00018 -0.00191 -0.18795 D182 -2.84001 0.00003 0.00349 0.00070 0.00419 -2.83582 D183 3.07690 0.00001 -0.00255 -0.00077 -0.00332 3.07358 D184 0.80599 -0.00001 -0.00258 -0.00077 -0.00334 0.80265 D185 -1.06095 -0.00001 -0.00279 -0.00073 -0.00352 -1.06447 D186 0.87976 0.00002 0.01055 0.00080 0.01134 0.89110 D187 -1.37678 0.00001 0.01036 0.00110 0.01146 -1.36532 D188 3.03143 0.00001 0.01012 0.00095 0.01107 3.04250 D189 2.43585 0.00002 0.00126 0.00052 0.00178 2.43762 D190 0.20175 0.00001 0.00127 0.00049 0.00176 0.20351 D191 -2.02113 0.00001 0.00133 0.00053 0.00185 -2.01928 D192 2.99725 0.00004 -0.00104 -0.00037 -0.00141 2.99584 D193 0.71774 -0.00002 -0.00196 -0.00016 -0.00212 0.71562 D194 -1.51371 -0.00011 -0.00192 -0.00027 -0.00220 -1.51590 D195 2.94957 0.00000 0.00008 0.00080 0.00088 2.95045 D196 -1.19382 -0.00001 0.00015 0.00084 0.00099 -1.19283 D197 1.06236 -0.00000 0.00038 0.00078 0.00115 1.06352 D198 -2.42271 0.00006 -0.00037 -0.00023 -0.00060 -2.42331 D199 -0.22178 0.00001 -0.00009 -0.00019 -0.00028 -0.22206 D200 2.02846 -0.00002 -0.00033 -0.00025 -0.00059 2.02787 Item Value Threshold Converged? Maximum Force 0.000187 0.002500 YES RMS Force 0.000020 0.001667 YES Maximum Displacement 0.031472 0.010000 NO RMS Displacement 0.006288 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H29N7O14P2)] Deg. of freedom 213 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.557743 4.281111 -0.340262 2 6 0 -3.123297 1.702298 0.412250 3 6 0 8.148350 1.589217 -1.275872 4 6 0 7.062522 0.927690 -2.093756 5 6 0 5.937139 0.435277 -1.562471 6 6 0 6.630084 1.016570 0.637915 7 6 0 -3.160138 -2.244537 -0.293985 8 6 0 2.216828 -2.100727 -1.581524 9 6 0 -4.002650 3.542013 -0.188795 10 6 0 -4.338221 4.844610 -0.611644 11 6 0 -5.076893 2.702849 0.122372 12 6 0 -4.479639 -1.781589 0.286391 13 6 0 2.567752 -1.061990 -0.538400 14 6 0 -5.445885 -1.213967 -0.763678 15 6 0 2.368994 0.385543 -1.026192 16 6 0 -6.264637 -0.211603 0.076650 17 6 0 3.209665 1.143870 0.019722 18 6 0 -5.196832 0.327415 1.037816 19 6 0 4.361922 0.136209 0.339090 20 6 0 7.798270 1.539619 0.202405 21 6 0 8.713823 2.048766 1.252667 22 7 0 -3.393979 5.746995 -0.984833 23 7 0 9.904079 2.578458 0.799909 24 7 0 -5.635039 5.197907 -0.672716 25 7 0 -6.379764 3.018549 0.062217 26 7 0 -2.791987 2.902559 -0.001383 27 7 0 -4.496926 1.501729 0.492697 28 7 0 5.670918 0.474051 -0.185975 29 8 0 -6.243705 -2.268572 -1.290935 30 8 0 1.039297 0.781982 -1.176168 31 8 0 -7.217752 -0.917907 0.846593 32 8 0 2.364246 1.321127 1.147583 33 8 0 -0.953222 -2.229075 2.805035 34 8 0 0.644638 -5.386629 -0.241769 35 8 0 8.467093 1.992809 2.457562 36 8 0 -0.674126 -0.771145 0.694794 37 8 0 -0.553444 -3.507988 -1.675951 38 8 0 -4.258841 -0.717528 1.224550 39 8 0 3.955774 -1.126160 -0.193914 40 8 0 -2.342474 -2.800751 0.769850 41 8 0 1.963896 -3.405556 -0.982054 42 8 0 0.154705 -3.256055 0.832559 43 15 0 -0.968296 -2.122623 1.211725 44 15 0 0.463592 -3.848026 -0.657944 45 1 0 -7.590998 4.615987 -0.407479 46 1 0 -2.426068 0.917374 0.671856 47 1 0 9.115074 1.090906 -1.463064 48 1 0 8.294901 2.631294 -1.619206 49 1 0 7.212511 0.830154 -3.165004 50 1 0 5.184085 -0.068376 -2.154838 51 1 0 6.423674 1.000738 1.703371 52 1 0 -3.316306 -3.046348 -1.018562 53 1 0 -2.626114 -1.422197 -0.774585 54 1 0 3.049469 -2.252675 -2.271699 55 1 0 1.328800 -1.779921 -2.133986 56 1 0 -4.968761 -2.615342 0.805028 57 1 0 1.948711 -1.213907 0.354466 58 1 0 -4.896209 -0.695617 -1.560403 59 1 0 2.841030 0.502617 -2.010112 60 1 0 -6.730119 0.589760 -0.508098 61 1 0 3.598683 2.100124 -0.349324 62 1 0 -5.639597 0.590060 2.002830 63 1 0 4.469613 0.068890 1.429055 64 1 0 -3.682990 6.708136 -1.093520 65 1 0 -2.428563 5.553999 -0.761936 66 1 0 10.460377 3.057878 1.494378 67 1 0 10.018154 2.870938 -0.159108 68 1 0 -6.613262 -1.977204 -2.139104 69 1 0 0.578331 0.637583 -0.328585 70 1 0 -7.497764 -1.671198 0.294932 71 1 0 2.788807 1.934532 1.765739 72 1 0 -1.206469 -3.106769 3.138017 73 1 0 0.755284 -5.953687 -1.023232 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0939444 0.0316980 0.0255833 726 basis functions, 1396 primitive gaussians, 726 cartesian basis functions 173 alpha electrons 173 beta electrons nuclear repulsion energy 6166.8454687595 Hartrees. NAtoms= 73 NActive= 73 NUniq= 73 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 1.94D+04 ExpMxC= 2.91D+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) = -2936.90496895 A.U. after 9 cycles Convg = 0.8227D-08 -V/T = 2.0078 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000137222 RMS 0.000011135 Step number 84 out of a maximum of 421 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.87D-01 RLast= 2.77D-02 DXMaxT set to 9.41D-01 Eigenvalues --- 0.00051 0.00088 0.00161 0.00187 0.00289 Eigenvalues --- 0.00350 0.00366 0.00452 0.00473 0.00530 Eigenvalues --- 0.00597 0.00678 0.00834 0.00908 0.00965 Eigenvalues --- 0.01158 0.01238 0.01422 0.01493 0.01769 Eigenvalues --- 0.01823 0.01970 0.02062 0.02110 0.02169 Eigenvalues --- 0.02212 0.02239 0.02281 0.02346 0.02400 Eigenvalues --- 0.02427 0.02570 0.02629 0.02719 0.02751 Eigenvalues --- 0.02841 0.02985 0.03078 0.03240 0.03264 Eigenvalues --- 0.03324 0.03663 0.03758 0.04026 0.04231 Eigenvalues --- 0.04341 0.04486 0.04604 0.04889 0.05054 Eigenvalues --- 0.05069 0.05131 0.05329 0.05367 0.05598 Eigenvalues --- 0.05610 0.05651 0.05763 0.05867 0.05942 Eigenvalues --- 0.05946 0.06086 0.06267 0.06315 0.06465 Eigenvalues --- 0.07070 0.07108 0.07145 0.07294 0.07662 Eigenvalues --- 0.07966 0.08360 0.08531 0.08985 0.09975 Eigenvalues --- 0.10111 0.10310 0.11120 0.11972 0.12049 Eigenvalues --- 0.12995 0.13602 0.13690 0.14224 0.14581 Eigenvalues --- 0.15001 0.15401 0.15486 0.15831 0.15900 Eigenvalues --- 0.15962 0.15971 0.15999 0.16000 0.16000 Eigenvalues --- 0.16012 0.16029 0.16045 0.16101 0.16142 Eigenvalues --- 0.16193 0.16339 0.16619 0.16784 0.17376 Eigenvalues --- 0.17668 0.17992 0.18431 0.19069 0.19625 Eigenvalues --- 0.20029 0.20581 0.20687 0.21475 0.21973 Eigenvalues --- 0.22704 0.22867 0.23338 0.23446 0.23590 Eigenvalues --- 0.23864 0.24034 0.24704 0.24885 0.24964 Eigenvalues --- 0.24992 0.25014 0.25065 0.25211 0.25625 Eigenvalues --- 0.25758 0.25896 0.26800 0.27248 0.27413 Eigenvalues --- 0.28081 0.28169 0.28657 0.28803 0.29705 Eigenvalues --- 0.30805 0.31993 0.33684 0.33890 0.34039 Eigenvalues --- 0.34182 0.34203 0.34229 0.34276 0.34292 Eigenvalues --- 0.34303 0.34326 0.34353 0.34489 0.34510 Eigenvalues --- 0.34638 0.34790 0.35185 0.37164 0.37447 Eigenvalues --- 0.38433 0.38692 0.39589 0.40237 0.40640 Eigenvalues --- 0.40962 0.41356 0.41825 0.42297 0.43251 Eigenvalues --- 0.43322 0.44128 0.44529 0.48370 0.48403 Eigenvalues --- 0.49210 0.49536 0.50009 0.50455 0.50914 Eigenvalues --- 0.51107 0.51227 0.51437 0.51555 0.52151 Eigenvalues --- 0.52865 0.53168 0.53637 0.54818 0.55328 Eigenvalues --- 0.55510 0.55764 0.56847 0.57073 0.57332 Eigenvalues --- 0.60917 0.61138 0.61153 0.63226 0.64571 Eigenvalues --- 0.66481 0.69379 0.76906 0.78091 0.78508 Eigenvalues --- 0.88271 0.94224 0.95150 0.96647 0.97485 Eigenvalues --- 0.99547 1.00333 1.181211000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.402 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.63928 -0.65945 -0.08143 0.32040 -0.28197 DIIS coeff's: 0.07513 0.09661 -0.07376 -0.16488 0.15920 DIIS coeff's: -0.01406 0.00465 0.02121 -0.17663 0.12136 DIIS coeff's: 0.07161 -0.05727 Cosine: 0.535 > 0.500 Length: 3.048 GDIIS step was calculated using 17 of the last 33 vectors. Iteration 1 RMS(Cart)= 0.00727637 RMS(Int)= 0.00002651 Iteration 2 RMS(Cart)= 0.00003177 RMS(Int)= 0.00000417 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000417 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.53704 -0.00000 0.00000 -0.00000 -0.00000 2.53704 R2 2.52668 0.00000 0.00000 -0.00000 0.00000 2.52668 R3 2.05648 0.00000 -0.00001 0.00001 0.00000 2.05649 R4 2.47942 -0.00001 -0.00000 -0.00002 -0.00003 2.47939 R5 2.62771 0.00001 0.00003 0.00001 0.00004 2.62775 R6 2.04373 0.00000 -0.00000 0.00000 0.00000 2.04373 R7 2.85691 -0.00000 0.00002 -0.00001 0.00001 2.85692 R8 2.87233 0.00000 0.00000 0.00001 0.00001 2.87234 R9 2.08548 0.00000 -0.00001 -0.00001 -0.00001 2.08547 R10 2.09178 0.00000 0.00000 0.00000 0.00001 2.09179 R11 2.52914 -0.00000 0.00002 0.00000 0.00002 2.52916 R12 2.05240 0.00000 -0.00001 0.00002 0.00001 2.05241 R13 2.65042 -0.00001 -0.00007 0.00001 -0.00006 2.65036 R14 2.04550 0.00001 -0.00003 0.00001 -0.00002 2.04548 R15 2.55491 0.00001 0.00003 0.00000 0.00003 2.55495 R16 2.60009 -0.00000 -0.00005 -0.00001 -0.00006 2.60003 R17 2.05107 0.00000 0.00000 0.00001 0.00002 2.05109 R18 2.86107 0.00000 0.00009 -0.00005 0.00004 2.86111 R19 2.74479 -0.00000 -0.00005 0.00000 -0.00005 2.74474 R20 2.06344 -0.00000 -0.00000 -0.00000 -0.00000 2.06344 R21 2.06353 -0.00000 -0.00000 -0.00001 -0.00001 2.06352 R22 2.85982 0.00000 0.00007 0.00001 0.00008 2.85990 R23 2.75532 -0.00001 -0.00000 -0.00000 -0.00001 2.75531 R24 2.06380 -0.00000 0.00000 -0.00000 0.00000 2.06381 R25 2.06726 0.00000 -0.00001 -0.00000 -0.00001 2.06725 R26 2.66456 -0.00000 -0.00002 -0.00000 -0.00002 2.66454 R27 2.64225 -0.00000 -0.00000 -0.00000 -0.00001 2.64225 R28 2.61147 0.00001 0.00003 0.00001 0.00004 2.61151 R29 2.56694 0.00002 0.00004 0.00003 0.00006 2.56700 R30 2.54257 -0.00000 -0.00000 0.00000 -0.00000 2.54256 R31 2.53587 0.00000 -0.00001 0.00001 -0.00000 2.53586 R32 2.61588 0.00001 -0.00002 0.00004 0.00002 2.61590 R33 2.90211 -0.00000 -0.00001 -0.00002 -0.00003 2.90208 R34 2.71300 0.00001 0.00001 0.00001 0.00002 2.71303 R35 2.07300 0.00000 -0.00001 0.00001 -0.00000 2.07299 R36 2.91091 -0.00001 -0.00006 0.00000 -0.00006 2.91086 R37 2.70528 -0.00000 0.00010 0.00002 0.00012 2.70539 R38 2.07311 0.00000 0.00001 -0.00001 0.00000 2.07311 R39 2.91609 0.00000 0.00007 -0.00003 0.00004 2.91613 R40 2.69026 0.00000 -0.00002 0.00003 0.00000 2.69027 R41 2.07492 0.00000 0.00001 -0.00001 0.00000 2.07492 R42 2.91271 0.00001 -0.00002 0.00001 -0.00000 2.91270 R43 2.63734 -0.00000 0.00002 -0.00000 0.00002 2.63735 R44 2.07407 0.00000 -0.00001 0.00000 -0.00001 2.07407 R45 2.89972 -0.00000 -0.00002 0.00003 0.00001 2.89973 R46 2.67255 0.00000 -0.00003 0.00001 -0.00002 2.67253 R47 2.07077 -0.00000 0.00002 -0.00001 0.00001 2.07078 R48 2.95491 -0.00000 -0.00024 0.00000 -0.00023 2.95468 R49 2.68463 0.00001 -0.00003 0.00005 0.00002 2.68464 R50 2.07177 0.00000 -0.00000 -0.00000 -0.00000 2.07177 R51 2.78120 0.00000 -0.00006 0.00005 -0.00001 2.78119 R52 2.67689 -0.00000 -0.00000 0.00000 -0.00000 2.67688 R53 2.06688 0.00000 0.00002 -0.00000 0.00002 2.06690 R54 2.74062 -0.00000 0.00037 0.00002 0.00039 2.74102 R55 2.70081 -0.00000 -0.00021 -0.00002 -0.00023 2.70057 R56 2.07367 0.00000 0.00000 0.00002 0.00003 2.07370 R57 2.80325 0.00000 -0.00005 0.00001 -0.00004 2.80320 R58 2.60637 0.00002 0.00005 0.00010 0.00015 2.60651 R59 2.32657 -0.00000 0.00002 -0.00002 -0.00000 2.32657 R60 1.90772 0.00001 -0.00000 0.00001 0.00001 1.90773 R61 1.90756 0.00001 0.00000 0.00001 0.00002 1.90757 R62 1.91002 0.00001 0.00002 0.00003 0.00005 1.91007 R63 1.90691 0.00001 0.00003 0.00002 0.00005 1.90697 R64 1.83299 0.00000 0.00001 0.00000 0.00001 1.83300 R65 1.84356 0.00000 0.00000 0.00000 0.00000 1.84357 R66 1.84206 0.00000 0.00001 -0.00000 0.00001 1.84207 R67 1.83083 0.00000 -0.00001 0.00001 0.00000 1.83083 R68 3.01777 -0.00003 -0.00005 -0.00003 -0.00008 3.01769 R69 1.83737 0.00001 -0.00000 0.00001 0.00001 1.83738 R70 3.03139 -0.00002 0.00012 -0.00004 0.00008 3.03147 R71 1.83652 -0.00001 -0.00002 0.00001 -0.00001 1.83651 R72 2.79030 -0.00000 -0.00003 0.00000 -0.00003 2.79028 R73 2.79419 0.00001 -0.00006 0.00002 -0.00003 2.79416 R74 3.01379 0.00001 0.00003 -0.00001 0.00002 3.01381 R75 3.01868 -0.00007 0.00023 -0.00002 0.00020 3.01888 R76 3.09913 0.00014 0.00028 0.00011 0.00039 3.09952 R77 3.08636 0.00002 -0.00037 0.00003 -0.00034 3.08602 A1 2.24963 -0.00000 -0.00000 -0.00001 -0.00001 2.24963 A2 2.01210 0.00000 -0.00000 0.00000 0.00000 2.01210 A3 2.02145 0.00000 0.00000 0.00000 0.00001 2.02146 A4 1.98191 -0.00000 0.00002 0.00000 0.00002 1.98193 A5 2.18563 0.00001 -0.00002 0.00003 0.00001 2.18564 A6 2.11564 -0.00000 0.00000 -0.00003 -0.00003 2.11561 A7 1.92458 -0.00000 -0.00002 -0.00001 -0.00004 1.92455 A8 1.91751 -0.00000 -0.00000 -0.00001 -0.00002 1.91750 A9 1.91689 0.00000 0.00003 0.00002 0.00005 1.91695 A10 1.93049 0.00000 -0.00001 0.00000 -0.00001 1.93048 A11 1.94215 -0.00000 0.00001 -0.00002 -0.00001 1.94214 A12 1.83019 0.00000 0.00000 0.00001 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-2.40539 -0.00000 -0.00499 -0.00052 -0.00551 -2.41089 D170 2.96692 -0.00000 -0.00355 -0.00016 -0.00372 2.96320 D171 -0.33043 0.00000 -0.00504 -0.00049 -0.00552 -0.33596 D172 -0.21962 0.00000 0.00228 0.00030 0.00258 -0.21704 D173 -2.42042 -0.00000 0.00244 0.00032 0.00276 -2.41766 D174 1.82686 0.00000 0.00265 0.00023 0.00287 1.82974 D175 0.00589 -0.00001 -0.00056 -0.00004 -0.00060 0.00529 D176 -3.11199 -0.00000 -0.00042 0.00002 -0.00039 -3.11238 D177 3.13971 -0.00001 -0.00050 -0.00005 -0.00054 3.13917 D178 0.02184 -0.00000 -0.00035 0.00002 -0.00034 0.02150 D179 2.97663 -0.00000 -0.00032 -0.00028 -0.00061 2.97603 D180 0.32877 0.00001 0.00097 0.00077 0.00176 0.33052 D181 -0.18795 -0.00001 -0.00046 -0.00034 -0.00081 -0.18876 D182 -2.83582 0.00001 0.00083 0.00071 0.00156 -2.83426 D183 3.07358 0.00000 -0.00222 0.00014 -0.00208 3.07150 D184 0.80265 -0.00000 -0.00243 0.00017 -0.00226 0.80039 D185 -1.06447 -0.00000 -0.00242 0.00017 -0.00226 -1.06672 D186 0.89110 0.00001 0.02242 0.00177 0.02419 0.91529 D187 -1.36532 -0.00000 0.02249 0.00190 0.02438 -1.34094 D188 3.04250 0.00002 0.02216 0.00180 0.02396 3.06646 D189 2.43762 0.00001 0.00112 0.00000 0.00112 2.43874 D190 0.20351 0.00001 0.00100 0.00001 0.00101 0.20452 D191 -2.01928 -0.00000 0.00105 -0.00006 0.00099 -2.01828 D192 2.99584 0.00002 -0.00128 -0.00007 -0.00135 2.99449 D193 0.71562 0.00000 -0.00235 0.00008 -0.00227 0.71336 D194 -1.51590 -0.00001 -0.00253 0.00003 -0.00250 -1.51840 D195 2.95045 0.00001 0.00093 0.00018 0.00110 2.95156 D196 -1.19283 -0.00000 0.00089 0.00016 0.00106 -1.19177 D197 1.06352 0.00001 0.00109 0.00018 0.00127 1.06478 D198 -2.42331 0.00003 -0.00020 -0.00014 -0.00035 -2.42366 D199 -0.22206 -0.00000 0.00006 -0.00014 -0.00008 -0.22214 D200 2.02787 -0.00003 -0.00050 -0.00010 -0.00060 2.02727 Item Value Threshold Converged? Maximum Force 0.000137 0.002500 YES RMS Force 0.000011 0.001667 YES Maximum Displacement 0.040844 0.010000 NO RMS Displacement 0.007282 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H29N7O14P2)] Deg. of freedom 213 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.550248 4.286974 -0.344241 2 6 0 -3.120562 1.703665 0.414543 3 6 0 8.144774 1.584344 -1.281068 4 6 0 7.060459 0.915344 -2.094885 5 6 0 5.936550 0.422901 -1.560489 6 6 0 6.628821 1.017862 0.636391 7 6 0 -3.161135 -2.244523 -0.295262 8 6 0 2.217395 -2.105887 -1.576295 9 6 0 -3.996339 3.545242 -0.186034 10 6 0 -4.329367 4.848872 -0.607668 11 6 0 -5.072319 2.706509 0.120236 12 6 0 -4.481240 -1.779529 0.282151 13 6 0 2.567408 -1.066438 -0.533511 14 6 0 -5.444049 -1.210116 -0.770077 15 6 0 2.369730 0.380820 -1.022462 16 6 0 -6.263373 -0.206809 0.068608 17 6 0 3.210079 1.139419 0.023510 18 6 0 -5.197193 0.330229 1.032689 19 6 0 4.362167 0.131887 0.343290 20 6 0 7.795528 1.541535 0.197624 21 6 0 8.710299 2.058427 1.244745 22 7 0 -3.383097 5.751020 -0.976386 23 7 0 9.899380 2.588112 0.788664 24 7 0 -5.625655 5.203488 -0.672196 25 7 0 -6.374698 3.023528 0.056528 26 7 0 -2.786843 2.904328 0.004073 27 7 0 -4.494640 1.504154 0.490161 28 7 0 5.670799 0.468347 -0.184137 29 8 0 -6.242162 -2.263319 -1.299693 30 8 0 1.040255 0.777682 -1.173370 31 8 0 -7.219566 -0.911955 0.835771 32 8 0 2.364349 1.316745 1.151140 33 8 0 -0.959622 -2.232219 2.807810 34 8 0 0.638564 -5.389418 -0.237289 35 8 0 8.464139 2.008476 2.450020 36 8 0 -0.675031 -0.774091 0.698430 37 8 0 -0.553555 -3.507477 -1.673420 38 8 0 -4.260763 -0.715859 1.220847 39 8 0 3.954977 -1.131129 -0.187048 40 8 0 -2.346523 -2.801411 0.770523 41 8 0 1.962200 -3.409761 -0.975717 42 8 0 0.150152 -3.260244 0.836877 43 15 0 -0.972063 -2.125236 1.214553 44 15 0 0.460800 -3.850467 -0.653755 45 1 0 -7.582978 4.622929 -0.414117 46 1 0 -2.424894 0.917596 0.674872 47 1 0 9.112825 1.087817 -1.466088 48 1 0 8.288175 2.625018 -1.629953 49 1 0 7.210421 0.812116 -3.165606 50 1 0 5.184713 -0.086194 -2.149725 51 1 0 6.422901 1.007227 1.702015 52 1 0 -3.316825 -3.046338 -1.019935 53 1 0 -2.624998 -1.423052 -0.774984 54 1 0 3.051089 -2.259356 -2.264863 55 1 0 1.330533 -1.784959 -2.130544 56 1 0 -4.972982 -2.612487 0.799585 57 1 0 1.947126 -1.217507 0.358640 58 1 0 -4.891610 -0.692305 -1.565241 59 1 0 2.842352 0.497175 -2.006181 60 1 0 -6.726081 0.595516 -0.517034 61 1 0 3.599174 2.095619 -0.345589 62 1 0 -5.642039 0.592696 1.996805 63 1 0 4.471342 0.066393 1.433233 64 1 0 -3.670853 6.712682 -1.083843 65 1 0 -2.418625 5.556751 -0.750492 66 1 0 10.454400 3.072977 1.480406 67 1 0 10.011732 2.876779 -0.171741 68 1 0 -6.609531 -1.970913 -2.148461 69 1 0 0.578855 0.634012 -0.325896 70 1 0 -7.499087 -1.664756 0.283183 71 1 0 2.788595 1.930335 1.769330 72 1 0 -1.216501 -3.109088 3.140202 73 1 0 0.771364 -5.954496 -1.016724 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0938424 0.0317257 0.0255894 726 basis functions, 1396 primitive gaussians, 726 cartesian basis functions 173 alpha electrons 173 beta electrons nuclear repulsion energy 6167.0520153033 Hartrees. NAtoms= 73 NActive= 73 NUniq= 73 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 1.94D+04 ExpMxC= 2.91D+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) = -2936.90496880 A.U. after 10 cycles Convg = 0.3898D-08 -V/T = 2.0078 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000129474 RMS 0.000013814 Step number 85 out of a maximum of 421 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-2.50D-01 RLast= 4.56D-02 DXMaxT set to 4.70D-01 Eigenvalues --- 0.00053 0.00094 0.00162 0.00181 0.00272 Eigenvalues --- 0.00333 0.00364 0.00442 0.00466 0.00511 Eigenvalues --- 0.00597 0.00674 0.00812 0.00869 0.00965 Eigenvalues --- 0.01107 0.01237 0.01369 0.01488 0.01769 Eigenvalues --- 0.01820 0.01970 0.02051 0.02108 0.02166 Eigenvalues --- 0.02209 0.02238 0.02280 0.02347 0.02399 Eigenvalues --- 0.02429 0.02569 0.02628 0.02718 0.02747 Eigenvalues --- 0.02840 0.02999 0.03069 0.03236 0.03263 Eigenvalues --- 0.03324 0.03660 0.03743 0.04019 0.04237 Eigenvalues --- 0.04335 0.04483 0.04604 0.04888 0.05053 Eigenvalues --- 0.05068 0.05131 0.05331 0.05366 0.05592 Eigenvalues --- 0.05611 0.05650 0.05763 0.05867 0.05939 Eigenvalues --- 0.05946 0.06087 0.06248 0.06317 0.06461 Eigenvalues --- 0.07063 0.07107 0.07146 0.07289 0.07661 Eigenvalues --- 0.07962 0.08351 0.08533 0.08967 0.09975 Eigenvalues --- 0.10119 0.10312 0.11116 0.11968 0.12049 Eigenvalues --- 0.12979 0.13578 0.13676 0.14180 0.14567 Eigenvalues --- 0.15003 0.15353 0.15475 0.15840 0.15893 Eigenvalues --- 0.15962 0.15969 0.15999 0.16000 0.16000 Eigenvalues --- 0.16012 0.16029 0.16042 0.16103 0.16152 Eigenvalues --- 0.16192 0.16353 0.16602 0.16785 0.17375 Eigenvalues --- 0.17652 0.18007 0.18436 0.19047 0.19629 Eigenvalues --- 0.20039 0.20588 0.20676 0.21500 0.21974 Eigenvalues --- 0.22699 0.22869 0.23349 0.23446 0.23605 Eigenvalues --- 0.23875 0.24061 0.24756 0.24901 0.24978 Eigenvalues --- 0.24992 0.25014 0.25089 0.25207 0.25663 Eigenvalues --- 0.25763 0.26108 0.26832 0.27163 0.27396 Eigenvalues --- 0.28091 0.28339 0.28643 0.29060 0.30277 Eigenvalues --- 0.31274 0.32197 0.33887 0.33950 0.34035 Eigenvalues --- 0.34183 0.34227 0.34229 0.34276 0.34302 Eigenvalues --- 0.34304 0.34326 0.34354 0.34488 0.34519 Eigenvalues --- 0.34639 0.34801 0.35651 0.37203 0.37421 Eigenvalues --- 0.38464 0.38743 0.39585 0.40230 0.40643 Eigenvalues --- 0.40954 0.41336 0.41820 0.42352 0.43251 Eigenvalues --- 0.43276 0.44127 0.44528 0.48377 0.48403 Eigenvalues --- 0.49212 0.49552 0.49989 0.50443 0.50909 Eigenvalues --- 0.51107 0.51227 0.51437 0.51547 0.52153 Eigenvalues --- 0.52860 0.53167 0.53631 0.54840 0.55313 Eigenvalues --- 0.55489 0.55746 0.56844 0.57101 0.57325 Eigenvalues --- 0.60916 0.61138 0.61153 0.63211 0.64515 Eigenvalues --- 0.66140 0.69315 0.76863 0.77623 0.78500 Eigenvalues --- 0.87882 0.93786 0.95323 0.96477 0.97458 Eigenvalues --- 0.99463 1.00528 1.180011000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.250 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.47871 -0.45283 -0.35190 0.42748 -0.10502 DIIS coeff's: -0.18848 0.23512 0.00188 -0.12470 0.05232 DIIS coeff's: -0.08723 -0.02047 0.18462 0.02634 -0.22055 DIIS coeff's: 0.10601 0.08667 -0.04795 Cosine: 0.713 > 0.500 Length: 2.690 GDIIS step was calculated using 18 of the last 34 vectors. Iteration 1 RMS(Cart)= 0.00153331 RMS(Int)= 0.00000260 Iteration 2 RMS(Cart)= 0.00000264 RMS(Int)= 0.00000170 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000170 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.53704 0.00000 -0.00000 0.00000 -0.00000 2.53704 R2 2.52668 0.00000 -0.00000 0.00001 0.00000 2.52668 R3 2.05649 0.00000 0.00000 0.00000 0.00000 2.05649 R4 2.47939 -0.00000 -0.00002 0.00000 -0.00002 2.47938 R5 2.62775 -0.00000 0.00004 -0.00002 0.00002 2.62777 R6 2.04373 -0.00000 0.00000 -0.00001 -0.00000 2.04372 R7 2.85692 -0.00000 -0.00001 -0.00000 -0.00001 2.85691 R8 2.87234 0.00000 0.00002 -0.00001 0.00001 2.87235 R9 2.08547 -0.00000 -0.00000 -0.00000 -0.00001 2.08546 R10 2.09179 -0.00000 0.00000 -0.00000 -0.00000 2.09179 R11 2.52916 -0.00000 0.00000 -0.00001 -0.00001 2.52916 R12 2.05241 0.00000 0.00000 0.00001 0.00001 2.05242 R13 2.65036 0.00001 -0.00000 0.00002 0.00001 2.65037 R14 2.04548 0.00000 0.00001 0.00000 0.00001 2.04549 R15 2.55495 -0.00000 -0.00000 0.00000 -0.00000 2.55495 R16 2.60003 0.00000 0.00001 -0.00000 0.00001 2.60004 R17 2.05109 0.00000 -0.00001 0.00001 0.00000 2.05109 R18 2.86111 -0.00001 0.00002 -0.00004 -0.00002 2.86109 R19 2.74474 0.00002 -0.00003 0.00004 0.00001 2.74475 R20 2.06344 -0.00000 0.00000 -0.00001 -0.00001 2.06343 R21 2.06352 0.00000 -0.00000 0.00001 0.00000 2.06352 R22 2.85990 -0.00001 0.00000 -0.00003 -0.00003 2.85988 R23 2.75531 -0.00001 -0.00001 -0.00001 -0.00002 2.75529 R24 2.06381 -0.00000 -0.00001 0.00001 -0.00000 2.06380 R25 2.06725 -0.00000 0.00001 -0.00000 0.00001 2.06726 R26 2.66454 0.00000 -0.00001 0.00001 -0.00000 2.66454 R27 2.64225 0.00000 -0.00001 0.00000 -0.00001 2.64224 R28 2.61151 0.00000 0.00001 0.00000 0.00002 2.61153 R29 2.56700 0.00001 0.00002 -0.00001 0.00001 2.56702 R30 2.54256 -0.00000 -0.00001 0.00001 -0.00000 2.54256 R31 2.53586 -0.00000 -0.00001 -0.00000 -0.00001 2.53585 R32 2.61590 0.00000 0.00001 0.00000 0.00002 2.61591 R33 2.90208 -0.00000 -0.00002 -0.00001 -0.00003 2.90205 R34 2.71303 -0.00000 0.00001 -0.00003 -0.00002 2.71300 R35 2.07299 0.00000 0.00000 0.00001 0.00001 2.07300 R36 2.91086 -0.00000 0.00002 0.00001 0.00003 2.91088 R37 2.70539 -0.00000 -0.00003 -0.00001 -0.00004 2.70535 R38 2.07311 -0.00000 -0.00001 0.00000 -0.00000 2.07311 R39 2.91613 -0.00000 -0.00003 0.00002 -0.00001 2.91612 R40 2.69027 -0.00000 0.00001 -0.00002 -0.00001 2.69026 R41 2.07492 -0.00000 0.00000 0.00000 0.00000 2.07492 R42 2.91270 -0.00001 -0.00000 -0.00003 -0.00003 2.91267 R43 2.63735 0.00000 -0.00003 0.00001 -0.00002 2.63733 R44 2.07407 -0.00000 -0.00001 0.00001 0.00000 2.07407 R45 2.89973 -0.00000 0.00002 -0.00003 -0.00000 2.89973 R46 2.67253 0.00001 0.00003 0.00000 0.00003 2.67256 R47 2.07078 -0.00000 0.00000 -0.00000 -0.00000 2.07078 R48 2.95468 0.00001 -0.00002 0.00004 0.00002 2.95470 R49 2.68464 0.00000 0.00002 -0.00000 0.00002 2.68467 R50 2.07177 -0.00000 -0.00000 0.00000 0.00000 2.07177 R51 2.78119 -0.00000 -0.00004 0.00002 -0.00003 2.78116 R52 2.67688 0.00000 0.00003 0.00000 0.00003 2.67692 R53 2.06690 0.00000 0.00001 -0.00000 0.00001 2.06690 R54 2.74102 -0.00001 -0.00005 -0.00005 -0.00009 2.74092 R55 2.70057 0.00000 0.00005 0.00001 0.00006 2.70063 R56 2.07370 0.00000 -0.00000 -0.00000 -0.00000 2.07369 R57 2.80320 0.00001 -0.00001 0.00000 -0.00001 2.80320 R58 2.60651 0.00001 0.00003 0.00003 0.00006 2.60657 R59 2.32657 -0.00001 0.00000 -0.00001 -0.00001 2.32656 R60 1.90773 0.00000 0.00000 0.00000 0.00001 1.90774 R61 1.90757 0.00000 0.00000 0.00000 0.00000 1.90757 R62 1.91007 0.00000 0.00002 -0.00000 0.00002 1.91009 R63 1.90697 0.00000 0.00002 0.00000 0.00002 1.90699 R64 1.83300 0.00000 0.00001 -0.00000 0.00000 1.83301 R65 1.84357 0.00000 0.00000 0.00000 0.00001 1.84357 R66 1.84207 -0.00000 0.00000 -0.00000 -0.00000 1.84206 R67 1.83083 -0.00000 0.00000 0.00000 0.00000 1.83083 R68 3.01769 -0.00001 0.00001 -0.00003 -0.00002 3.01767 R69 1.83738 0.00000 -0.00001 0.00001 -0.00000 1.83738 R70 3.03147 -0.00005 -0.00004 -0.00004 -0.00007 3.03140 R71 1.83651 0.00001 -0.00003 0.00001 -0.00002 1.83649 R72 2.79028 0.00001 -0.00000 0.00000 0.00000 2.79028 R73 2.79416 0.00001 -0.00001 0.00002 0.00002 2.79417 R74 3.01381 -0.00001 0.00003 -0.00003 0.00000 3.01382 R75 3.01888 -0.00006 -0.00022 0.00000 -0.00022 3.01867 R76 3.09952 0.00010 0.00010 0.00006 0.00016 3.09969 R77 3.08602 0.00009 0.00029 0.00001 0.00030 3.08632 A1 2.24963 0.00000 -0.00000 -0.00000 -0.00000 2.24962 A2 2.01210 -0.00000 0.00000 -0.00000 -0.00000 2.01210 A3 2.02146 -0.00000 -0.00000 0.00000 0.00000 2.02146 A4 1.98193 0.00000 0.00000 0.00001 0.00001 1.98194 A5 2.18564 0.00000 0.00003 0.00003 0.00006 2.18570 A6 2.11561 -0.00001 -0.00003 -0.00004 -0.00007 2.11554 A7 1.92455 0.00000 -0.00000 0.00000 0.00000 1.92455 A8 1.91750 -0.00000 -0.00002 0.00000 -0.00001 1.91749 A9 1.91695 0.00000 0.00003 -0.00000 0.00002 1.91697 A10 1.93048 -0.00000 -0.00000 -0.00000 -0.00000 1.93048 A11 1.94214 -0.00000 -0.00001 -0.00000 -0.00001 1.94213 A12 1.83021 0.00000 0.00001 -0.00000 0.00000 1.83021 A13 2.15337 0.00000 -0.00001 0.00000 -0.00001 2.15336 A14 2.06430 0.00000 0.00002 0.00000 0.00002 2.06432 A15 2.06532 -0.00000 -0.00001 -0.00000 -0.00001 2.06531 A16 2.14009 -0.00000 0.00000 -0.00001 -0.00000 2.14009 A17 2.14002 -0.00000 -0.00005 0.00001 -0.00004 2.13998 A18 2.00187 0.00000 0.00004 0.00000 0.00004 2.00191 A19 2.16762 -0.00000 -0.00002 -0.00001 -0.00002 2.16760 A20 2.07845 0.00000 0.00001 0.00001 0.00002 2.07847 A21 2.03699 -0.00000 0.00000 -0.00000 0.00000 2.03699 A22 1.90384 0.00000 0.00007 -0.00002 0.00005 1.90389 A23 1.93297 -0.00000 0.00003 -0.00006 -0.00003 1.93294 A24 1.94399 -0.00000 -0.00007 0.00004 -0.00002 1.94397 A25 1.86023 0.00000 -0.00003 0.00001 -0.00002 1.86021 A26 1.91286 -0.00000 -0.00004 0.00004 -0.00000 1.91286 A27 1.90801 0.00000 0.00004 -0.00001 0.00003 1.90804 A28 1.95074 -0.00001 0.00015 -0.00004 0.00011 1.95085 A29 1.93306 0.00000 0.00000 -0.00002 -0.00001 1.93305 A30 1.91251 0.00000 -0.00005 0.00001 -0.00004 1.91247 A31 1.84175 0.00001 -0.00010 0.00008 -0.00001 1.84173 A32 1.90620 -0.00001 0.00003 -0.00006 -0.00003 1.90617 A33 1.91841 -0.00000 -0.00004 0.00002 -0.00002 1.91840 A34 2.02455 -0.00000 0.00000 -0.00001 -0.00000 2.02455 A35 2.31398 0.00000 -0.00000 0.00001 0.00001 2.31399 A36 1.94462 -0.00000 0.00000 -0.00001 -0.00000 1.94461 A37 2.13017 0.00000 0.00000 0.00001 0.00001 2.13018 A38 2.07782 -0.00000 0.00000 -0.00001 -0.00000 2.07782 A39 2.07497 -0.00000 -0.00001 -0.00000 -0.00001 2.07496 A40 2.20775 0.00000 -0.00001 0.00001 0.00001 2.20776 A41 1.83219 -0.00000 0.00000 0.00000 0.00001 1.83219 A42 2.24324 -0.00000 0.00000 -0.00002 -0.00002 2.24323 A43 1.98145 0.00001 0.00003 0.00005 0.00008 1.98153 A44 1.92090 -0.00000 -0.00005 -0.00003 -0.00007 1.92083 A45 1.91509 0.00000 0.00004 0.00000 0.00004 1.91514 A46 1.84374 -0.00000 -0.00004 -0.00004 -0.00007 1.84366 A47 1.90042 -0.00000 -0.00003 0.00001 -0.00003 1.90040 A48 1.89970 0.00000 0.00004 0.00000 0.00005 1.89974 A49 1.97896 -0.00001 -0.00006 -0.00005 -0.00011 1.97885 A50 1.93893 0.00000 0.00006 -0.00002 0.00003 1.93896 A51 1.91240 0.00000 -0.00003 0.00005 0.00003 1.91243 A52 1.81693 0.00000 -0.00002 -0.00000 -0.00002 1.81691 A53 1.89121 -0.00000 0.00004 0.00002 0.00006 1.89128 A54 1.92302 0.00000 0.00001 -0.00000 0.00001 1.92302 A55 1.77374 0.00000 -0.00006 0.00004 -0.00002 1.77372 A56 1.90929 -0.00000 -0.00000 -0.00002 -0.00002 1.90927 A57 1.93437 -0.00000 0.00001 -0.00003 -0.00001 1.93436 A58 1.96658 0.00000 0.00004 0.00000 0.00004 1.96661 A59 1.93276 -0.00000 -0.00002 0.00001 -0.00001 1.93275 A60 1.94072 0.00000 0.00003 -0.00001 0.00002 1.94073 A61 1.74878 0.00000 -0.00001 -0.00001 -0.00002 1.74876 A62 2.00837 -0.00001 0.00005 0.00000 0.00005 2.00842 A63 1.90588 0.00000 -0.00004 -0.00002 -0.00006 1.90583 A64 2.04069 0.00000 0.00008 -0.00000 0.00007 2.04076 A65 1.89788 -0.00000 -0.00002 -0.00001 -0.00003 1.89784 A66 1.85787 0.00000 -0.00006 0.00004 -0.00002 1.85785 A67 1.77226 -0.00001 0.00001 -0.00003 -0.00003 1.77223 A68 1.90670 0.00000 -0.00001 0.00003 0.00002 1.90672 A69 1.99300 0.00000 0.00000 0.00004 0.00004 1.99304 A70 1.87913 -0.00000 0.00001 -0.00002 -0.00001 1.87911 A71 1.95295 0.00000 0.00000 -0.00001 -0.00000 1.95294 A72 1.94925 -0.00000 -0.00002 -0.00001 -0.00002 1.94922 A73 1.79607 -0.00000 0.00000 -0.00001 -0.00001 1.79607 A74 1.84991 -0.00000 -0.00004 -0.00002 -0.00006 1.84985 A75 1.97609 0.00000 0.00005 -0.00002 0.00003 1.97612 A76 1.93558 -0.00000 -0.00003 0.00003 -0.00000 1.93558 A77 1.94913 0.00000 0.00004 0.00002 0.00006 1.94918 A78 1.94942 0.00000 -0.00002 0.00000 -0.00002 1.94940 A79 1.95977 0.00000 0.00001 -0.00003 -0.00002 1.95975 A80 1.85909 0.00000 -0.00001 0.00003 0.00002 1.85911 A81 1.93393 -0.00000 -0.00003 0.00002 -0.00001 1.93393 A82 1.89910 -0.00001 -0.00005 -0.00005 -0.00010 1.89900 A83 1.90464 0.00000 0.00002 0.00004 0.00006 1.90470 A84 1.90603 0.00000 0.00005 -0.00001 0.00005 1.90608 A85 2.02744 -0.00000 0.00001 0.00002 0.00003 2.02747 A86 1.85840 -0.00000 -0.00003 0.00000 -0.00002 1.85838 A87 1.89116 -0.00000 -0.00002 0.00001 -0.00001 1.89114 A88 1.90407 0.00000 0.00006 -0.00001 0.00005 1.90411 A89 1.86007 0.00000 0.00001 -0.00002 -0.00001 1.86006 A90 1.92218 -0.00000 -0.00003 -0.00000 -0.00004 1.92214 A91 2.12339 0.00000 0.00000 0.00000 0.00000 2.12340 A92 2.13556 0.00000 0.00000 -0.00001 -0.00000 2.13556 A93 2.02421 -0.00000 -0.00000 0.00000 0.00000 2.02421 A94 2.01754 -0.00000 0.00001 -0.00003 -0.00002 2.01752 A95 2.15750 -0.00000 -0.00000 0.00002 0.00002 2.15751 A96 2.10790 0.00000 -0.00001 0.00001 0.00000 2.10790 A97 2.05214 -0.00000 -0.00002 0.00001 -0.00002 2.05212 A98 2.06806 0.00000 0.00001 0.00002 0.00002 2.06808 A99 2.07087 0.00000 -0.00000 0.00002 0.00001 2.07088 A100 2.01673 -0.00000 -0.00003 -0.00009 -0.00012 2.01661 A101 2.11827 -0.00000 -0.00004 -0.00008 -0.00012 2.11815 A102 2.04090 -0.00000 -0.00007 -0.00007 -0.00013 2.04077 A103 2.06221 0.00000 -0.00001 0.00001 0.00000 2.06221 A104 1.94431 -0.00000 0.00000 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-0.00007 0.00005 2.20245 A123 1.99159 0.00000 -0.00011 0.00002 -0.00009 1.99150 A124 1.82977 -0.00000 0.00010 -0.00001 0.00010 1.82987 A125 1.74980 -0.00001 -0.00003 -0.00003 -0.00005 1.74975 A126 2.05332 -0.00000 -0.00002 -0.00001 -0.00004 2.05328 A127 1.99885 0.00000 0.00018 -0.00004 0.00014 1.99899 A128 1.80509 0.00001 -0.00013 0.00007 -0.00006 1.80502 A129 2.06870 0.00000 -0.00033 -0.00005 -0.00038 2.06832 A130 1.78526 -0.00010 -0.00044 -0.00003 -0.00047 1.78479 A131 1.70201 0.00013 0.00086 0.00005 0.00091 1.70291 A132 2.02836 0.00006 0.00046 0.00007 0.00053 2.02890 A133 1.99889 -0.00008 -0.00030 -0.00006 -0.00036 1.99853 A134 1.83696 -0.00000 -0.00021 0.00002 -0.00019 1.83677 D1 0.00306 0.00000 -0.00004 0.00005 0.00001 0.00307 D2 -3.14026 -0.00000 -0.00003 0.00004 0.00001 -3.14025 D3 0.00586 -0.00000 0.00005 -0.00007 -0.00001 0.00584 D4 -3.13400 0.00000 0.00005 -0.00006 -0.00001 -3.13401 D5 0.01498 0.00000 0.00004 0.00003 0.00008 0.01506 D6 -3.13011 -0.00000 -0.00017 -0.00003 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-3.10128 D25 3.10487 0.00000 0.00009 -0.00002 0.00007 3.10494 D26 0.01892 0.00000 0.00005 -0.00003 0.00002 0.01894 D27 -0.02592 -0.00000 -0.00036 -0.00001 -0.00037 -0.02629 D28 2.96187 0.00000 0.00084 -0.00009 0.00075 2.96262 D29 3.06408 -0.00000 -0.00032 -0.00001 -0.00032 3.06376 D30 -0.23131 0.00000 0.00088 -0.00009 0.00079 -0.23052 D31 0.01551 0.00000 -0.00002 0.00003 0.00000 0.01552 D32 -3.11843 0.00000 -0.00005 0.00004 -0.00002 -3.11844 D33 3.13990 -0.00000 0.00003 0.00000 0.00004 3.13994 D34 0.00596 -0.00000 0.00000 0.00001 0.00002 0.00598 D35 0.02565 0.00000 0.00035 0.00001 0.00036 0.02601 D36 -2.96388 -0.00000 -0.00083 0.00009 -0.00074 -2.96461 D37 -3.09911 0.00000 0.00029 0.00003 0.00033 -3.09878 D38 0.19454 -0.00000 -0.00089 0.00011 -0.00077 0.19377 D39 -3.10989 -0.00000 0.00019 -0.00016 0.00003 -3.10986 D40 1.11096 -0.00000 0.00025 -0.00012 0.00012 1.11108 D41 -0.97910 -0.00000 0.00020 -0.00012 0.00009 -0.97901 D42 -1.06782 -0.00000 0.00022 -0.00020 0.00002 -1.06780 D43 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0.00031 0.00007 0.00038 -2.50444 D62 -0.44332 0.00000 0.00022 0.00012 0.00034 -0.44298 D63 -3.10447 -0.00000 -0.00001 0.00002 0.00002 -3.10445 D64 0.01409 0.00000 0.00005 -0.00001 0.00003 0.01412 D65 0.04755 -0.00000 -0.00008 0.00006 -0.00002 0.04753 D66 -3.11707 0.00000 -0.00003 0.00002 -0.00001 -3.11708 D67 -0.00501 -0.00000 -0.00003 -0.00001 -0.00004 -0.00505 D68 3.13335 -0.00000 -0.00012 -0.00000 -0.00012 3.13323 D69 3.12833 -0.00000 0.00003 -0.00004 -0.00000 3.12833 D70 -0.01650 -0.00000 -0.00006 -0.00003 -0.00009 -0.01658 D71 3.13292 0.00000 0.00008 -0.00003 0.00005 3.13297 D72 0.00140 0.00000 0.00001 -0.00000 0.00001 0.00140 D73 -2.92790 -0.00000 0.00003 -0.00011 -0.00008 -2.92798 D74 -0.23967 -0.00000 -0.00008 0.00003 -0.00004 -0.23971 D75 0.23668 -0.00000 -0.00002 -0.00007 -0.00009 0.23659 D76 2.92492 -0.00000 -0.00013 0.00007 -0.00006 2.92486 D77 -0.01336 -0.00000 -0.00002 -0.00000 -0.00002 -0.01338 D78 3.10594 0.00000 0.00003 -0.00004 -0.00001 3.10593 D79 -0.00449 0.00000 -0.00002 0.00004 0.00003 -0.00446 D80 3.14110 0.00000 0.00009 0.00004 0.00013 3.14123 D81 0.02396 0.00000 0.00008 0.00005 0.00013 0.02408 D82 3.02905 -0.00000 -0.00054 -0.00018 -0.00072 3.02833 D83 -3.12096 0.00000 -0.00001 0.00005 0.00004 -3.12092 D84 -0.11587 -0.00001 -0.00064 -0.00017 -0.00081 -0.11668 D85 -2.64466 0.00000 -0.00029 -0.00000 -0.00029 -2.64496 D86 1.55595 -0.00000 -0.00030 -0.00002 -0.00031 1.55563 D87 -0.59011 0.00000 -0.00034 0.00002 -0.00032 -0.59042 D88 -0.53826 -0.00000 -0.00035 -0.00003 -0.00038 -0.53864 D89 -2.62083 -0.00000 -0.00036 -0.00005 -0.00041 -2.62124 D90 1.51630 -0.00000 -0.00040 -0.00001 -0.00041 1.51589 D91 1.49961 -0.00000 -0.00033 -0.00004 -0.00038 1.49923 D92 -0.58297 -0.00000 -0.00034 -0.00006 -0.00040 -0.58337 D93 -2.72902 -0.00000 -0.00039 -0.00002 -0.00040 -2.72942 D94 2.37162 0.00000 0.00044 0.00009 0.00053 2.37215 D95 0.22617 0.00000 0.00045 0.00007 0.00052 0.22669 D96 -1.81219 0.00000 0.00049 0.00008 0.00057 -1.81162 D97 -2.83582 -0.00000 -0.00006 -0.00003 -0.00009 -2.83591 D98 1.24295 -0.00000 -0.00017 -0.00002 -0.00019 1.24276 D99 -0.84443 -0.00000 -0.00010 -0.00006 -0.00016 -0.84458 D100 -0.72645 -0.00000 -0.00004 -0.00008 -0.00012 -0.72657 D101 -2.93087 -0.00000 -0.00015 -0.00007 -0.00022 -2.93109 D102 1.26494 -0.00000 -0.00008 -0.00011 -0.00019 1.26475 D103 1.32026 0.00000 -0.00002 -0.00008 -0.00010 1.32016 D104 -0.88416 -0.00000 -0.00013 -0.00007 -0.00020 -0.88436 D105 -2.97154 0.00000 -0.00006 -0.00011 -0.00017 -2.97171 D106 2.73839 -0.00001 -0.00002 0.00003 0.00001 2.73840 D107 0.60244 -0.00000 0.00003 0.00010 0.00013 0.60258 D108 -1.42209 -0.00000 -0.00001 0.00008 0.00007 -1.42202 D109 0.62783 -0.00000 0.00014 -0.00002 0.00013 0.62796 D110 -1.35380 0.00000 0.00013 0.00002 0.00014 -1.35365 D111 2.73265 0.00000 0.00015 -0.00003 0.00013 2.73277 D112 2.66922 -0.00000 0.00012 -0.00001 0.00011 2.66933 D113 0.68759 0.00000 0.00011 0.00002 0.00012 0.68772 D114 -1.50915 -0.00000 0.00013 -0.00002 0.00011 -1.50904 D115 -1.42789 -0.00000 0.00017 -0.00001 0.00015 -1.42774 D116 2.87367 0.00000 0.00015 0.00002 0.00017 2.87384 D117 0.67693 0.00000 0.00018 -0.00002 0.00015 0.67708 D118 -2.80222 0.00000 -0.00053 0.00015 -0.00037 -2.80259 D119 1.52180 -0.00000 -0.00047 0.00012 -0.00036 1.52144 D120 -0.65994 -0.00000 -0.00049 0.00010 -0.00039 -0.66033 D121 0.57614 -0.00000 0.00004 0.00001 0.00005 0.57620 D122 -1.45740 0.00000 0.00009 -0.00001 0.00008 -1.45732 D123 2.68291 0.00000 0.00011 0.00002 0.00013 2.68304 D124 2.75861 -0.00001 0.00013 0.00000 0.00014 2.75875 D125 0.72507 -0.00000 0.00018 -0.00002 0.00016 0.72523 D126 -1.41781 -0.00000 0.00020 0.00001 0.00021 -1.41760 D127 -1.42135 -0.00000 0.00009 0.00005 0.00014 -1.42121 D128 2.82830 -0.00000 0.00014 0.00002 0.00016 2.82846 D129 0.68542 0.00000 0.00016 0.00005 0.00021 0.68563 D130 0.96892 -0.00000 -0.00047 -0.00024 -0.00071 0.96821 D131 -1.07626 -0.00000 -0.00055 -0.00022 -0.00077 -1.07704 D132 3.08266 -0.00000 -0.00053 -0.00023 -0.00076 3.08190 D133 1.55857 -0.00001 0.00006 0.00001 0.00007 1.55864 D134 -0.51861 0.00000 0.00012 0.00007 0.00019 -0.51842 D135 -2.58981 0.00000 0.00007 0.00005 0.00012 -2.58969 D136 -2.72244 -0.00000 0.00006 0.00001 0.00007 -2.72237 D137 1.48357 0.00000 0.00012 0.00008 0.00019 1.48376 D138 -0.58764 0.00000 0.00007 0.00006 0.00013 -0.58751 D139 -0.57416 -0.00001 0.00005 -0.00002 0.00003 -0.57413 D140 -2.65134 0.00000 0.00011 0.00004 0.00015 -2.65119 D141 1.56064 -0.00000 0.00006 0.00002 0.00009 1.56073 D142 -0.60491 -0.00000 0.00000 -0.00015 -0.00015 -0.60507 D143 -2.51586 0.00000 -0.00001 -0.00011 -0.00013 -2.51599 D144 1.61678 0.00000 -0.00001 -0.00008 -0.00010 1.61668 D145 1.87350 0.00000 0.00004 0.00004 0.00008 1.87359 D146 -0.25049 0.00000 -0.00002 0.00004 0.00002 -0.25048 D147 -2.31776 0.00000 0.00004 0.00004 0.00008 -2.31769 D148 -2.43818 -0.00000 -0.00001 0.00002 0.00001 -2.43817 D149 1.72101 -0.00001 -0.00008 0.00002 -0.00006 1.72095 D150 -0.34626 -0.00000 -0.00001 0.00001 0.00000 -0.34626 D151 -0.25163 -0.00000 -0.00004 0.00007 0.00003 -0.25161 D152 -2.37563 -0.00000 -0.00011 0.00007 -0.00004 -2.37567 D153 1.84028 -0.00000 -0.00004 0.00006 0.00002 1.84030 D154 -2.95844 -0.00000 -0.00045 -0.00027 -0.00072 -2.95917 D155 1.38763 -0.00000 -0.00042 -0.00026 -0.00068 1.38694 D156 -0.79875 -0.00001 -0.00043 -0.00032 -0.00074 -0.79950 D157 -2.26843 -0.00000 -0.00048 -0.00007 -0.00055 -2.26898 D158 1.03851 0.00000 0.00027 0.00021 0.00047 1.03898 D159 -0.21487 -0.00000 -0.00051 -0.00009 -0.00060 -0.21547 D160 3.09206 0.00000 0.00024 0.00019 0.00043 3.09249 D161 1.86344 -0.00001 -0.00047 -0.00010 -0.00057 1.86286 D162 -1.11281 0.00000 0.00028 0.00017 0.00045 -1.11236 D163 0.19002 -0.00000 -0.00037 -0.00008 -0.00044 0.18958 D164 -1.92634 -0.00000 -0.00035 -0.00003 -0.00038 -1.92672 D165 2.27941 -0.00000 -0.00037 -0.00004 -0.00041 2.27900 D166 -1.21135 0.00000 0.00055 0.00022 0.00077 -1.21058 D167 1.77268 0.00000 0.00177 0.00013 0.00190 1.77458 D168 0.88826 0.00000 0.00057 0.00022 0.00080 0.88906 D169 -2.41089 0.00000 0.00179 0.00014 0.00193 -2.40896 D170 2.96320 0.00000 0.00057 0.00021 0.00077 2.96398 D171 -0.33596 0.00000 0.00178 0.00013 0.00191 -0.33404 D172 -0.21704 0.00000 -0.00001 -0.00009 -0.00010 -0.21714 D173 -2.41766 0.00000 -0.00004 -0.00011 -0.00015 -2.41781 D174 1.82974 -0.00000 -0.00006 -0.00008 -0.00014 1.82959 D175 0.00529 -0.00000 -0.00015 -0.00004 -0.00018 0.00510 D176 -3.11238 -0.00000 -0.00015 0.00006 -0.00009 -3.11247 D177 3.13917 -0.00000 -0.00012 -0.00005 -0.00016 3.13900 D178 0.02150 -0.00000 -0.00012 0.00005 -0.00007 0.02143 D179 2.97603 -0.00000 -0.00006 -0.00015 -0.00021 2.97581 D180 0.33052 0.00000 0.00020 0.00039 0.00060 0.33112 D181 -0.18876 -0.00000 -0.00005 -0.00025 -0.00030 -0.18906 D182 -2.83426 0.00000 0.00021 0.00029 0.00051 -2.83375 D183 3.07150 -0.00000 0.00073 0.00018 0.00091 3.07241 D184 0.80039 0.00001 0.00076 0.00019 0.00095 0.80133 D185 -1.06672 -0.00000 0.00088 0.00013 0.00100 -1.06572 D186 0.91529 -0.00000 -0.00801 0.00093 -0.00708 0.90821 D187 -1.34094 0.00001 -0.00801 0.00090 -0.00711 -1.34804 D188 3.06646 -0.00000 -0.00793 0.00088 -0.00705 3.05941 D189 2.43874 0.00000 -0.00042 0.00013 -0.00029 2.43846 D190 0.20452 0.00001 -0.00034 0.00012 -0.00022 0.20430 D191 -2.01828 -0.00000 -0.00046 0.00012 -0.00034 -2.01862 D192 2.99449 -0.00004 -0.00001 -0.00019 -0.00020 2.99429 D193 0.71336 -0.00000 0.00047 -0.00015 0.00032 0.71368 D194 -1.51840 0.00006 0.00072 -0.00015 0.00057 -1.51784 D195 2.95156 0.00000 0.00015 0.00004 0.00019 2.95175 D196 -1.19177 0.00000 0.00009 0.00003 0.00012 -1.19165 D197 1.06478 0.00001 0.00008 0.00004 0.00012 1.06490 D198 -2.42366 -0.00006 -0.00049 -0.00015 -0.00064 -2.42430 D199 -0.22214 -0.00001 -0.00046 -0.00021 -0.00067 -0.22281 D200 2.02727 0.00001 -0.00024 -0.00014 -0.00038 2.02689 Item Value Threshold Converged? Maximum Force 0.000129 0.002500 YES RMS Force 0.000014 0.001667 YES Maximum Displacement 0.011040 0.010000 NO RMS Displacement 0.001533 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H29N7O14P2)] Deg. of freedom 213 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.552904 4.285329 -0.343545 2 6 0 -3.121545 1.703872 0.413961 3 6 0 8.144932 1.586158 -1.281199 4 6 0 7.059934 0.918671 -2.095333 5 6 0 5.935900 0.426394 -1.561056 6 6 0 6.629461 1.018324 0.636250 7 6 0 -3.160684 -2.245289 -0.295398 8 6 0 2.217726 -2.104741 -1.576140 9 6 0 -3.998522 3.545114 -0.185894 10 6 0 -4.332404 4.848663 -0.607101 11 6 0 -5.073949 2.705629 0.120245 12 6 0 -4.480702 -1.780371 0.282243 13 6 0 2.567742 -1.065342 -0.533327 14 6 0 -5.444014 -1.211505 -0.769796 15 6 0 2.369401 0.381881 -1.022158 16 6 0 -6.263518 -0.208440 0.068995 17 6 0 3.209703 1.140702 0.023664 18 6 0 -5.197224 0.329264 1.032576 19 6 0 4.362283 0.133585 0.343043 20 6 0 7.796361 1.541673 0.197608 21 6 0 8.712024 2.056503 1.244961 22 7 0 -3.386743 5.751516 -0.975679 23 7 0 9.901399 2.585691 0.788979 24 7 0 -5.628916 5.202507 -0.671341 25 7 0 -6.376527 3.021869 0.056818 26 7 0 -2.788606 2.904865 0.003849 27 7 0 -4.495501 1.503458 0.489597 28 7 0 5.670636 0.470631 -0.184564 29 8 0 -6.241788 -2.265131 -1.299067 30 8 0 1.039772 0.778263 -1.172872 31 8 0 -7.219101 -0.913887 0.836670 32 8 0 2.364133 1.317502 1.151510 33 8 0 -0.958666 -2.231278 2.807318 34 8 0 0.641531 -5.389381 -0.238166 35 8 0 8.466385 2.005252 2.450283 36 8 0 -0.674915 -0.773779 0.697491 37 8 0 -0.552966 -3.508541 -1.673162 38 8 0 -4.260077 -0.716265 1.220391 39 8 0 3.955435 -1.129545 -0.187364 40 8 0 -2.345606 -2.801698 0.770290 41 8 0 1.963165 -3.408847 -0.975821 42 8 0 0.151213 -3.259782 0.836690 43 15 0 -0.971360 -2.124893 1.214032 44 15 0 0.462148 -3.850454 -0.653880 45 1 0 -7.585851 4.620675 -0.413181 46 1 0 -2.425419 0.918046 0.673790 47 1 0 9.112656 1.089403 -1.467287 48 1 0 8.288667 2.627203 -1.628840 49 1 0 7.209437 0.816473 -3.166220 50 1 0 5.183548 -0.081601 -2.150594 51 1 0 6.424009 1.006467 1.701952 52 1 0 -3.316458 -3.047368 -1.019752 53 1 0 -2.624870 -1.423853 -0.775540 54 1 0 3.051223 -2.257773 -2.265042 55 1 0 1.330560 -1.783994 -2.130014 56 1 0 -4.972129 -2.613215 0.800168 57 1 0 1.947825 -1.216727 0.359022 58 1 0 -4.891989 -0.693549 -1.565155 59 1 0 2.841830 0.498429 -2.005949 60 1 0 -6.726840 0.593573 -0.516587 61 1 0 3.598268 2.097138 -0.345385 62 1 0 -5.641813 0.591581 1.996857 63 1 0 4.471702 0.067969 1.432953 64 1 0 -3.675151 6.713016 -1.082876 65 1 0 -2.422117 5.557821 -0.749947 66 1 0 10.456984 3.069389 1.481099 67 1 0 10.013312 2.875843 -0.171041 68 1 0 -6.609771 -1.972854 -2.147615 69 1 0 0.578295 0.633788 -0.325573 70 1 0 -7.498561 -1.666849 0.284274 71 1 0 2.788588 1.930693 1.769956 72 1 0 -1.214372 -3.108337 3.140110 73 1 0 0.768303 -5.954453 -1.018597 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0938545 0.0317178 0.0255848 726 basis functions, 1396 primitive gaussians, 726 cartesian basis functions 173 alpha electrons 173 beta electrons nuclear repulsion energy 6166.8736959781 Hartrees. NAtoms= 73 NActive= 73 NUniq= 73 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) = -2936.90496923 A.U. after 7 cycles Convg = 0.8415D-08 -V/T = 2.0078 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000043209 RMS 0.000004549 Step number 86 out of a maximum of 421 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.92D+01 RLast= 1.37D-02 DXMaxT set to 4.70D-01 Eigenvalues --- 0.00051 0.00094 0.00164 0.00198 0.00274 Eigenvalues --- 0.00319 0.00364 0.00436 0.00449 0.00505 Eigenvalues --- 0.00596 0.00640 0.00689 0.00845 0.00967 Eigenvalues --- 0.01041 0.01239 0.01348 0.01492 0.01770 Eigenvalues --- 0.01821 0.01958 0.02047 0.02097 0.02147 Eigenvalues --- 0.02194 0.02239 0.02280 0.02346 0.02399 Eigenvalues --- 0.02421 0.02565 0.02628 0.02718 0.02745 Eigenvalues --- 0.02836 0.02965 0.03071 0.03212 0.03262 Eigenvalues --- 0.03319 0.03659 0.03718 0.04029 0.04222 Eigenvalues --- 0.04327 0.04484 0.04607 0.04888 0.05053 Eigenvalues --- 0.05067 0.05129 0.05326 0.05375 0.05584 Eigenvalues --- 0.05618 0.05647 0.05757 0.05867 0.05940 Eigenvalues --- 0.05946 0.06086 0.06230 0.06307 0.06459 Eigenvalues --- 0.07079 0.07104 0.07147 0.07265 0.07655 Eigenvalues --- 0.07952 0.08351 0.08520 0.08974 0.09970 Eigenvalues --- 0.09985 0.10308 0.11116 0.11969 0.12051 Eigenvalues --- 0.12982 0.13534 0.13707 0.14171 0.14559 Eigenvalues --- 0.15006 0.15102 0.15467 0.15718 0.15892 Eigenvalues --- 0.15961 0.15968 0.15977 0.15999 0.16000 Eigenvalues --- 0.16007 0.16018 0.16040 0.16045 0.16125 Eigenvalues --- 0.16177 0.16339 0.16609 0.16786 0.17369 Eigenvalues --- 0.17648 0.17973 0.18455 0.19051 0.19513 Eigenvalues --- 0.20037 0.20562 0.20679 0.21415 0.21964 Eigenvalues --- 0.22464 0.22871 0.23380 0.23406 0.23543 Eigenvalues --- 0.23875 0.24043 0.24443 0.24916 0.24954 Eigenvalues --- 0.24999 0.25014 0.25087 0.25212 0.25544 Eigenvalues --- 0.25763 0.26089 0.26797 0.27203 0.27378 Eigenvalues --- 0.27983 0.28116 0.28654 0.28671 0.29359 Eigenvalues --- 0.30604 0.31951 0.33537 0.33890 0.34039 Eigenvalues --- 0.34170 0.34199 0.34229 0.34280 0.34288 Eigenvalues --- 0.34303 0.34331 0.34352 0.34488 0.34503 Eigenvalues --- 0.34641 0.34713 0.34991 0.37096 0.37488 Eigenvalues --- 0.38400 0.38767 0.39591 0.40233 0.40610 Eigenvalues --- 0.40888 0.41332 0.41823 0.42269 0.43251 Eigenvalues --- 0.43265 0.44127 0.44527 0.48327 0.48402 Eigenvalues --- 0.49135 0.49475 0.49962 0.50406 0.50909 Eigenvalues --- 0.51107 0.51228 0.51437 0.51545 0.52158 Eigenvalues --- 0.52830 0.53154 0.53593 0.54423 0.55286 Eigenvalues --- 0.55478 0.55716 0.56827 0.57027 0.57311 Eigenvalues --- 0.60917 0.61133 0.61152 0.63159 0.64134 Eigenvalues --- 0.64993 0.69207 0.75635 0.76999 0.78543 Eigenvalues --- 0.86150 0.88156 0.94978 0.95768 0.97444 Eigenvalues --- 0.98695 0.99908 1.179181000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.306 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.04005 0.34783 -0.51015 0.13191 -0.02286 DIIS coeff's: -0.04850 0.17202 -0.17625 0.03842 -0.03287 DIIS coeff's: 0.10528 -0.02301 -0.08456 0.07719 0.02587 DIIS coeff's: -0.06586 0.00541 0.02005 Cosine: 0.502 > 0.500 Length: 1.552 GDIIS step was calculated using 18 of the last 35 vectors. Iteration 1 RMS(Cart)= 0.00114295 RMS(Int)= 0.00000077 Iteration 2 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000070 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.53704 -0.00000 0.00000 -0.00000 -0.00000 2.53704 R2 2.52668 0.00000 -0.00000 0.00000 0.00000 2.52668 R3 2.05649 -0.00000 0.00000 -0.00000 -0.00000 2.05649 R4 2.47938 -0.00000 -0.00001 0.00000 -0.00001 2.47937 R5 2.62777 -0.00000 0.00001 -0.00001 0.00000 2.62777 R6 2.04372 -0.00000 -0.00000 -0.00000 -0.00000 2.04372 R7 2.85691 -0.00000 -0.00001 -0.00000 -0.00001 2.85690 R8 2.87235 -0.00000 0.00000 -0.00001 -0.00000 2.87235 R9 2.08546 -0.00000 0.00000 -0.00000 -0.00000 2.08546 R10 2.09179 -0.00000 -0.00000 -0.00000 -0.00000 2.09178 R11 2.52916 -0.00000 0.00000 -0.00000 0.00000 2.52916 R12 2.05242 0.00000 0.00000 -0.00000 0.00000 2.05242 R13 2.65037 0.00000 -0.00001 0.00001 0.00000 2.65038 R14 2.04549 0.00000 0.00000 -0.00000 -0.00000 2.04549 R15 2.55495 -0.00000 -0.00000 0.00000 -0.00000 2.55494 R16 2.60004 0.00000 -0.00000 0.00001 0.00001 2.60004 R17 2.05109 0.00000 0.00000 -0.00000 0.00000 2.05109 R18 2.86109 -0.00000 -0.00002 0.00001 -0.00000 2.86108 R19 2.74475 0.00001 -0.00000 0.00004 0.00004 2.74478 R20 2.06343 -0.00000 -0.00000 -0.00001 -0.00001 2.06342 R21 2.06352 0.00000 -0.00000 -0.00000 -0.00000 2.06351 R22 2.85988 0.00000 0.00002 -0.00000 0.00002 2.85990 R23 2.75529 0.00000 0.00000 0.00001 0.00001 2.75530 R24 2.06380 -0.00000 -0.00000 -0.00000 -0.00000 2.06380 R25 2.06726 0.00000 -0.00000 0.00000 -0.00000 2.06726 R26 2.66454 -0.00000 -0.00000 0.00000 -0.00000 2.66453 R27 2.64224 0.00000 -0.00000 0.00000 -0.00000 2.64224 R28 2.61153 -0.00000 0.00001 -0.00001 0.00000 2.61153 R29 2.56702 0.00000 0.00002 -0.00001 0.00001 2.56703 R30 2.54256 0.00000 -0.00000 0.00000 -0.00000 2.54256 R31 2.53585 0.00000 -0.00000 -0.00000 -0.00000 2.53585 R32 2.61591 0.00000 0.00001 0.00001 0.00002 2.61593 R33 2.90205 -0.00000 -0.00001 -0.00000 -0.00002 2.90203 R34 2.71300 0.00000 0.00002 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0.00012 0.00010 2.87394 D117 0.67708 0.00000 -0.00001 0.00011 0.00010 0.67718 D118 -2.80259 0.00000 -0.00020 0.00003 -0.00017 -2.80276 D119 1.52144 0.00000 -0.00020 0.00003 -0.00017 1.52128 D120 -0.66033 0.00000 -0.00020 0.00001 -0.00019 -0.66052 D121 0.57620 0.00000 0.00019 -0.00003 0.00015 0.57635 D122 -1.45732 0.00000 0.00022 -0.00004 0.00018 -1.45713 D123 2.68304 0.00000 0.00022 -0.00004 0.00018 2.68322 D124 2.75875 -0.00000 0.00016 -0.00002 0.00015 2.75889 D125 0.72523 -0.00000 0.00020 -0.00002 0.00018 0.72541 D126 -1.41760 -0.00000 0.00019 -0.00002 0.00017 -1.41743 D127 -1.42121 -0.00000 0.00017 -0.00002 0.00015 -1.42106 D128 2.82846 0.00000 0.00020 -0.00002 0.00018 2.82864 D129 0.68563 0.00000 0.00020 -0.00002 0.00018 0.68581 D130 0.96821 0.00000 -0.00023 -0.00001 -0.00024 0.96797 D131 -1.07704 -0.00000 -0.00022 -0.00004 -0.00026 -1.07730 D132 3.08190 -0.00000 -0.00024 -0.00002 -0.00027 3.08164 D133 1.55864 0.00000 0.00014 -0.00013 0.00002 1.55865 D134 -0.51842 0.00000 0.00015 -0.00010 0.00005 -0.51837 D135 -2.58969 0.00000 0.00012 -0.00007 0.00005 -2.58964 D136 -2.72237 -0.00000 0.00013 -0.00013 -0.00000 -2.72237 D137 1.48376 -0.00000 0.00014 -0.00011 0.00003 1.48379 D138 -0.58751 -0.00000 0.00011 -0.00008 0.00003 -0.58747 D139 -0.57413 -0.00000 0.00014 -0.00016 -0.00002 -0.57415 D140 -2.65119 -0.00000 0.00015 -0.00013 0.00001 -2.65117 D141 1.56073 0.00000 0.00012 -0.00010 0.00002 1.56075 D142 -0.60507 0.00000 0.00012 -0.00009 0.00003 -0.60503 D143 -2.51599 -0.00000 0.00011 -0.00007 0.00004 -2.51595 D144 1.61668 -0.00000 0.00012 -0.00007 0.00005 1.61673 D145 1.87359 0.00000 -0.00043 0.00008 -0.00035 1.87324 D146 -0.25048 -0.00000 -0.00042 0.00007 -0.00036 -0.25083 D147 -2.31769 0.00000 -0.00045 0.00009 -0.00035 -2.31804 D148 -2.43817 0.00000 -0.00045 0.00007 -0.00038 -2.43855 D149 1.72095 0.00000 -0.00044 0.00005 -0.00039 1.72056 D150 -0.34626 0.00000 -0.00046 0.00007 -0.00039 -0.34664 D151 -0.25161 -0.00000 -0.00047 0.00008 -0.00038 -0.25199 D152 -2.37567 -0.00000 -0.00046 0.00006 -0.00040 -2.37607 D153 1.84030 -0.00000 -0.00048 0.00009 -0.00039 1.83991 D154 -2.95917 -0.00000 -0.00024 -0.00026 -0.00049 -2.95966 D155 1.38694 -0.00000 -0.00021 -0.00025 -0.00046 1.38648 D156 -0.79950 -0.00000 -0.00021 -0.00026 -0.00047 -0.79996 D157 -2.26898 -0.00000 -0.00034 -0.00029 -0.00063 -2.26960 D158 1.03898 -0.00000 0.00024 -0.00013 0.00010 1.03909 D159 -0.21547 -0.00000 -0.00031 -0.00033 -0.00064 -0.21612 D160 3.09249 -0.00000 0.00026 -0.00017 0.00009 3.09258 D161 1.86286 -0.00000 -0.00031 -0.00035 -0.00066 1.86220 D162 -1.11236 -0.00000 0.00027 -0.00020 0.00007 -1.11229 D163 0.18958 -0.00000 -0.00026 0.00013 -0.00013 0.18945 D164 -1.92672 -0.00000 -0.00027 0.00014 -0.00013 -1.92684 D165 2.27900 -0.00000 -0.00026 0.00014 -0.00012 2.27888 D166 -1.21058 0.00000 -0.00040 0.00012 -0.00028 -1.21087 D167 1.77458 0.00000 -0.00038 0.00008 -0.00030 1.77428 D168 0.88906 -0.00000 -0.00042 0.00014 -0.00028 0.88878 D169 -2.40896 0.00000 -0.00039 0.00010 -0.00030 -2.40926 D170 2.96398 0.00000 -0.00041 0.00012 -0.00029 2.96368 D171 -0.33404 0.00000 -0.00038 0.00008 -0.00030 -0.33435 D172 -0.21714 0.00000 0.00051 -0.00008 0.00043 -0.21671 D173 -2.41781 0.00000 0.00054 -0.00010 0.00044 -2.41737 D174 1.82959 -0.00000 0.00054 -0.00009 0.00045 1.83004 D175 0.00510 0.00000 -0.00010 0.00006 -0.00004 0.00506 D176 -3.11247 0.00000 -0.00008 0.00002 -0.00006 -3.11253 D177 3.13900 0.00000 -0.00011 0.00005 -0.00005 3.13895 D178 0.02143 0.00000 -0.00009 0.00002 -0.00007 0.02136 D179 2.97581 -0.00000 -0.00007 -0.00010 -0.00017 2.97565 D180 0.33112 0.00000 0.00014 0.00012 0.00026 0.33139 D181 -0.18906 -0.00000 -0.00009 -0.00006 -0.00015 -0.18921 D182 -2.83375 0.00000 0.00012 0.00016 0.00028 -2.83347 D183 3.07241 0.00000 -0.00055 0.00011 -0.00043 3.07198 D184 0.80133 0.00000 -0.00051 0.00010 -0.00041 0.80092 D185 -1.06572 -0.00001 -0.00052 0.00007 -0.00044 -1.06616 D186 0.90821 0.00001 0.00197 0.00051 0.00247 0.91069 D187 -1.34804 0.00000 0.00199 0.00046 0.00244 -1.34560 D188 3.05941 -0.00001 0.00189 0.00041 0.00230 3.06171 D189 2.43846 0.00000 0.00017 0.00009 0.00026 2.43871 D190 0.20430 0.00000 0.00022 0.00006 0.00028 0.20457 D191 -2.01862 -0.00000 0.00014 0.00008 0.00022 -2.01840 D192 2.99429 0.00002 -0.00040 0.00003 -0.00037 2.99392 D193 0.71368 -0.00001 -0.00045 -0.00006 -0.00051 0.71316 D194 -1.51784 -0.00001 -0.00041 -0.00003 -0.00044 -1.51828 D195 2.95175 -0.00000 0.00031 0.00018 0.00049 2.95224 D196 -1.19165 0.00000 0.00030 0.00019 0.00049 -1.19115 D197 1.06490 0.00001 0.00035 0.00019 0.00055 1.06545 D198 -2.42430 0.00000 -0.00029 -0.00012 -0.00040 -2.42470 D199 -0.22281 -0.00000 -0.00021 -0.00011 -0.00031 -0.22313 D200 2.02689 -0.00001 -0.00020 -0.00009 -0.00029 2.02660 Item Value Threshold Converged? Maximum Force 0.000043 0.002500 YES RMS Force 0.000005 0.001667 YES Maximum Displacement 0.005721 0.010000 YES RMS Displacement 0.001143 0.006667 YES Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,24) 1.3425 -DE/DX = 0.0 ! ! R2 R(1,25) 1.3371 -DE/DX = 0.0 ! ! R3 R(1,45) 1.0882 -DE/DX = 0.0 ! ! R4 R(2,26) 1.312 -DE/DX = 0.0 ! ! R5 R(2,27) 1.3906 -DE/DX = 0.0 ! ! R6 R(2,46) 1.0815 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5118 -DE/DX = 0.0 ! ! R8 R(3,20) 1.52 -DE/DX = 0.0 ! ! R9 R(3,47) 1.1036 -DE/DX = 0.0 ! ! R10 R(3,48) 1.1069 -DE/DX = 0.0 ! ! R11 R(4,5) 1.3384 -DE/DX = 0.0 ! ! R12 R(4,49) 1.0861 -DE/DX = 0.0 ! ! R13 R(5,28) 1.4025 -DE/DX = 0.0 ! ! R14 R(5,50) 1.0824 -DE/DX = 0.0 ! ! R15 R(6,20) 1.352 -DE/DX = 0.0 ! ! R16 R(6,28) 1.3759 -DE/DX = 0.0 ! ! R17 R(6,51) 1.0854 -DE/DX = 0.0 ! ! R18 R(7,12) 1.514 -DE/DX = 0.0 ! ! R19 R(7,40) 1.4525 -DE/DX = 0.0 ! ! R20 R(7,52) 1.0919 -DE/DX = 0.0 ! ! R21 R(7,53) 1.092 -DE/DX = 0.0 ! ! R22 R(8,13) 1.5134 -DE/DX = 0.0 ! ! R23 R(8,41) 1.458 -DE/DX = 0.0 ! ! R24 R(8,54) 1.0921 -DE/DX = 0.0 ! ! R25 R(8,55) 1.0939 -DE/DX = 0.0 ! ! R26 R(9,10) 1.41 -DE/DX = 0.0 ! ! R27 R(9,11) 1.3982 -DE/DX = 0.0 ! ! R28 R(9,26) 1.382 -DE/DX = 0.0 ! ! R29 R(10,22) 1.3584 -DE/DX = 0.0 ! ! R30 R(10,24) 1.3455 -DE/DX = 0.0 ! ! R31 R(11,25) 1.3419 -DE/DX = 0.0 ! ! R32 R(11,27) 1.3843 -DE/DX = 0.0 ! ! R33 R(12,14) 1.5357 -DE/DX = 0.0 ! ! R34 R(12,38) 1.4357 -DE/DX = 0.0 ! ! R35 R(12,56) 1.097 -DE/DX = 0.0 ! ! R36 R(13,15) 1.5404 -DE/DX = 0.0 ! ! R37 R(13,39) 1.4316 -DE/DX = 0.0 ! ! R38 R(13,57) 1.097 -DE/DX = 0.0 ! ! R39 R(14,16) 1.5431 -DE/DX = 0.0 ! ! R40 R(14,29) 1.4236 -DE/DX = 0.0 ! ! R41 R(14,58) 1.098 -DE/DX = 0.0 ! ! R42 R(15,17) 1.5413 -DE/DX = 0.0 ! ! R43 R(15,30) 1.3956 -DE/DX = 0.0 ! ! R44 R(15,59) 1.0976 -DE/DX = 0.0 ! ! R45 R(16,18) 1.5345 -DE/DX = 0.0 ! ! R46 R(16,31) 1.4143 -DE/DX = 0.0 ! ! R47 R(16,60) 1.0958 -DE/DX = 0.0 ! ! R48 R(17,19) 1.5636 -DE/DX = 0.0 ! ! R49 R(17,32) 1.4207 -DE/DX = 0.0 ! ! R50 R(17,61) 1.0963 -DE/DX = 0.0 ! ! R51 R(18,27) 1.4717 -DE/DX = 0.0 ! ! R52 R(18,38) 1.4166 -DE/DX = 0.0 ! ! R53 R(18,62) 1.0938 -DE/DX = 0.0 ! ! R54 R(19,28) 1.4504 -DE/DX = 0.0 ! ! R55 R(19,39) 1.4291 -DE/DX = 0.0 ! ! R56 R(19,63) 1.0974 -DE/DX = 0.0 ! ! R57 R(20,21) 1.4834 -DE/DX = 0.0 ! ! R58 R(21,23) 1.3793 -DE/DX = 0.0 ! ! R59 R(21,35) 1.2312 -DE/DX = 0.0 ! ! R60 R(22,64) 1.0095 -DE/DX = 0.0 ! ! R61 R(22,65) 1.0094 -DE/DX = 0.0 ! ! R62 R(23,66) 1.0108 -DE/DX = 0.0 ! ! R63 R(23,67) 1.0091 -DE/DX = 0.0 ! ! R64 R(29,68) 0.97 -DE/DX = 0.0 ! ! R65 R(30,69) 0.9756 -DE/DX = 0.0 ! ! R66 R(31,70) 0.9748 -DE/DX = 0.0 ! ! R67 R(32,71) 0.9688 -DE/DX = 0.0 ! ! R68 R(33,43) 1.5969 -DE/DX = 0.0 ! ! R69 R(33,72) 0.9723 -DE/DX = 0.0 ! ! R70 R(34,44) 1.6041 -DE/DX = 0.0 ! ! R71 R(34,73) 0.9718 -DE/DX = 0.0 ! ! R72 R(36,43) 1.4766 -DE/DX = 0.0 ! ! R73 R(37,44) 1.4786 -DE/DX = 0.0 ! ! R74 R(40,43) 1.5948 -DE/DX = 0.0 ! ! R75 R(41,44) 1.5974 -DE/DX = 0.0 ! ! R76 R(42,43) 1.6403 -DE/DX = 0.0 ! ! R77 R(42,44) 1.6332 -DE/DX = 0.0 ! ! A1 A(24,1,25) 128.894 -DE/DX = 0.0 ! ! A2 A(24,1,45) 115.285 -DE/DX = 0.0 ! ! A3 A(25,1,45) 115.821 -DE/DX = 0.0 ! ! A4 A(26,2,27) 113.5569 -DE/DX = 0.0 ! ! A5 A(26,2,46) 125.2314 -DE/DX = 0.0 ! ! A6 A(27,2,46) 121.2114 -DE/DX = 0.0 ! ! A7 A(4,3,20) 110.2687 -DE/DX = 0.0 ! ! A8 A(4,3,47) 109.8638 -DE/DX = 0.0 ! ! A9 A(4,3,48) 109.8343 -DE/DX = 0.0 ! ! A10 A(20,3,47) 110.6082 -DE/DX = 0.0 ! ! A11 A(20,3,48) 111.2757 -DE/DX = 0.0 ! ! A12 A(47,3,48) 104.8635 -DE/DX = 0.0 ! ! A13 A(3,4,5) 123.3785 -DE/DX = 0.0 ! ! A14 A(3,4,49) 118.2768 -DE/DX = 0.0 ! ! A15 A(5,4,49) 118.3338 -DE/DX = 0.0 ! ! A16 A(4,5,28) 122.618 -DE/DX = 0.0 ! ! A17 A(4,5,50) 122.612 -DE/DX = 0.0 ! ! A18 A(28,5,50) 114.7009 -DE/DX = 0.0 ! ! A19 A(20,6,28) 124.1943 -DE/DX = 0.0 ! ! A20 A(20,6,51) 119.0878 -DE/DX = 0.0 ! ! A21 A(28,6,51) 116.7111 -DE/DX = 0.0 ! ! A22 A(12,7,40) 109.0847 -DE/DX = 0.0 ! ! A23 A(12,7,52) 110.7493 -DE/DX = 0.0 ! ! A24 A(12,7,53) 111.3813 -DE/DX = 0.0 ! ! A25 A(40,7,52) 106.5822 -DE/DX = 0.0 ! ! A26 A(40,7,53) 109.5988 -DE/DX = 0.0 ! ! A27 A(52,7,53) 109.3227 -DE/DX = 0.0 ! ! A28 A(13,8,41) 111.7754 -DE/DX = 0.0 ! ! A29 A(13,8,54) 110.7556 -DE/DX = 0.0 ! ! A30 A(13,8,55) 109.5766 -DE/DX = 0.0 ! ! A31 A(41,8,54) 105.5235 -DE/DX = 0.0 ! ! A32 A(41,8,55) 109.2154 -DE/DX = 0.0 ! ! A33 A(54,8,55) 109.9159 -DE/DX = 0.0 ! ! A34 A(10,9,11) 115.9982 -DE/DX = 0.0 ! ! A35 A(10,9,26) 132.5816 -DE/DX = 0.0 ! ! A36 A(11,9,26) 111.418 -DE/DX = 0.0 ! ! A37 A(9,10,22) 122.0505 -DE/DX = 0.0 ! ! A38 A(9,10,24) 119.0501 -DE/DX = 0.0 ! ! A39 A(22,10,24) 118.8865 -DE/DX = 0.0 ! ! A40 A(9,11,25) 126.4953 -DE/DX = 0.0 ! ! A41 A(9,11,27) 104.9769 -DE/DX = 0.0 ! ! A42 A(25,11,27) 128.5275 -DE/DX = 0.0 ! ! A43 A(7,12,14) 113.5333 -DE/DX = 0.0 ! ! A44 A(7,12,38) 110.0556 -DE/DX = 0.0 ! ! A45 A(7,12,56) 109.7292 -DE/DX = 0.0 ! ! A46 A(14,12,38) 105.6342 -DE/DX = 0.0 ! ! A47 A(14,12,56) 108.8847 -DE/DX = 0.0 ! ! A48 A(38,12,56) 108.8473 -DE/DX = 0.0 ! ! A49 A(8,13,15) 113.3797 -DE/DX = 0.0 ! ! A50 A(8,13,39) 111.0943 -DE/DX = 0.0 ! ! A51 A(8,13,57) 109.5741 -DE/DX = 0.0 ! ! A52 A(15,13,39) 104.1013 -DE/DX = 0.0 ! ! A53 A(15,13,57) 108.3621 -DE/DX = 0.0 ! ! A54 A(39,13,57) 110.181 -DE/DX = 0.0 ! ! A55 A(12,14,16) 101.6269 -DE/DX = 0.0 ! ! A56 A(12,14,29) 109.3933 -DE/DX = 0.0 ! ! A57 A(12,14,58) 110.8307 -DE/DX = 0.0 ! ! A58 A(16,14,29) 112.6786 -DE/DX = 0.0 ! ! A59 A(16,14,58) 110.7384 -DE/DX = 0.0 ! ! A60 A(29,14,58) 111.1958 -DE/DX = 0.0 ! ! A61 A(13,15,17) 100.1964 -DE/DX = 0.0 ! ! A62 A(13,15,30) 115.074 -DE/DX = 0.0 ! ! A63 A(13,15,59) 109.1958 -DE/DX = 0.0 ! ! A64 A(17,15,30) 116.9269 -DE/DX = 0.0 ! ! A65 A(17,15,59) 108.7384 -DE/DX = 0.0 ! ! A66 A(30,15,59) 106.447 -DE/DX = 0.0 ! ! A67 A(14,16,18) 101.5414 -DE/DX = 0.0 ! ! A68 A(14,16,31) 109.2471 -DE/DX = 0.0 ! ! A69 A(14,16,60) 114.1928 -DE/DX = 0.0 ! ! A70 A(18,16,31) 107.6652 -DE/DX = 0.0 ! ! A71 A(18,16,60) 111.8954 -DE/DX = 0.0 ! ! A72 A(31,16,60) 111.6823 -DE/DX = 0.0 ! ! A73 A(15,17,19) 102.907 -DE/DX = 0.0 ! ! A74 A(15,17,32) 105.9888 -DE/DX = 0.0 ! ! A75 A(15,17,61) 113.2234 -DE/DX = 0.0 ! ! A76 A(19,17,32) 110.9004 -DE/DX = 0.0 ! ! A77 A(19,17,61) 111.6799 -DE/DX = 0.0 ! ! A78 A(32,17,61) 111.6922 -DE/DX = 0.0 ! ! A79 A(16,18,27) 112.2856 -DE/DX = 0.0 ! ! A80 A(16,18,38) 106.5194 -DE/DX = 0.0 ! ! A81 A(16,18,62) 110.8058 -DE/DX = 0.0 ! ! A82 A(27,18,38) 108.8047 -DE/DX = 0.0 ! ! A83 A(27,18,62) 109.1311 -DE/DX = 0.0 ! ! A84 A(38,18,62) 109.2102 -DE/DX = 0.0 ! ! A85 A(17,19,28) 116.1652 -DE/DX = 0.0 ! ! A86 A(17,19,39) 106.4776 -DE/DX = 0.0 ! ! A87 A(17,19,63) 108.3545 -DE/DX = 0.0 ! ! A88 A(28,19,39) 109.0977 -DE/DX = 0.0 ! ! A89 A(28,19,63) 106.5733 -DE/DX = 0.0 ! ! A90 A(39,19,63) 110.1308 -DE/DX = 0.0 ! ! A91 A(3,20,6) 121.6616 -DE/DX = 0.0 ! ! A92 A(3,20,21) 122.3583 -DE/DX = 0.0 ! ! A93 A(6,20,21) 115.9786 -DE/DX = 0.0 ! ! A94 A(20,21,23) 115.5953 -DE/DX = 0.0 ! ! A95 A(20,21,35) 123.6164 -DE/DX = 0.0 ! ! A96 A(23,21,35) 120.7739 -DE/DX = 0.0 ! ! A97 A(10,22,64) 117.5777 -DE/DX = 0.0 ! ! A98 A(10,22,65) 118.4921 -DE/DX = 0.0 ! ! A99 A(64,22,65) 118.6527 -DE/DX = 0.0 ! ! A100 A(21,23,66) 115.5434 -DE/DX = 0.0 ! ! A101 A(21,23,67) 121.361 -DE/DX = 0.0 ! ! A102 A(66,23,67) 116.9276 -DE/DX = 0.0 ! ! A103 A(1,24,10) 118.156 -DE/DX = 0.0 ! ! A104 A(1,25,11) 111.4009 -DE/DX = 0.0 ! ! A105 A(2,26,9) 104.1719 -DE/DX = 0.0 ! ! A106 A(2,27,11) 105.855 -DE/DX = 0.0 ! ! A107 A(2,27,18) 127.3129 -DE/DX = 0.0 ! ! A108 A(11,27,18) 126.3043 -DE/DX = 0.0 ! ! A109 A(5,28,6) 117.7915 -DE/DX = 0.0 ! ! A110 A(5,28,19) 121.3515 -DE/DX = 0.0 ! ! A111 A(6,28,19) 120.2722 -DE/DX = 0.0 ! ! A112 A(14,29,68) 108.3497 -DE/DX = 0.0 ! ! A113 A(15,30,69) 108.3494 -DE/DX = 0.0 ! ! A114 A(16,31,70) 105.7482 -DE/DX = 0.0 ! ! A115 A(17,32,71) 108.952 -DE/DX = 0.0 ! ! A116 A(43,33,72) 113.5473 -DE/DX = 0.0 ! ! A117 A(44,34,73) 111.3638 -DE/DX = 0.0 ! ! A118 A(12,38,18) 111.0237 -DE/DX = 0.0 ! ! A119 A(13,39,19) 109.0265 -DE/DX = 0.0 ! ! A120 A(7,40,43) 121.6768 -DE/DX = 0.0 ! ! A121 A(8,41,44) 119.6238 -DE/DX = 0.0 ! ! A122 A(43,42,44) 126.191 -DE/DX = 0.0 ! ! A123 A(33,43,36) 114.1048 -DE/DX = 0.0 ! ! A124 A(33,43,40) 104.8439 -DE/DX = 0.0 ! ! A125 A(33,43,42) 100.253 -DE/DX = 0.0 ! ! A126 A(36,43,40) 117.6444 -DE/DX = 0.0 ! ! A127 A(36,43,42) 114.5338 -DE/DX = 0.0 ! ! A128 A(40,43,42) 103.4202 -DE/DX = 0.0 ! ! A129 A(34,44,37) 118.5061 -DE/DX = 0.0 ! ! A130 A(34,44,41) 102.261 -DE/DX = 0.0 ! ! A131 A(34,44,42) 97.5697 -DE/DX = 0.0 ! ! A132 A(37,44,41) 116.2472 -DE/DX = 0.0 ! ! A133 A(37,44,42) 114.5074 -DE/DX = 0.0 ! ! A134 A(41,44,42) 105.2392 -DE/DX = 0.0 ! ! D1 D(25,1,24,10) 0.1761 -DE/DX = 0.0 ! ! D2 D(45,1,24,10) -179.9233 -DE/DX = 0.0 ! ! D3 D(24,1,25,11) 0.3347 -DE/DX = 0.0 ! ! D4 D(45,1,25,11) -179.5655 -DE/DX = 0.0 ! ! D5 D(27,2,26,9) 0.8628 -DE/DX = 0.0 ! ! D6 D(46,2,26,9) -179.3534 -DE/DX = 0.0 ! ! D7 D(26,2,27,11) -1.4742 -DE/DX = 0.0 ! ! D8 D(26,2,27,18) -173.4996 -DE/DX = 0.0 ! ! D9 D(46,2,27,11) 178.7323 -DE/DX = 0.0 ! ! D10 D(46,2,27,18) 6.7069 -DE/DX = 0.0 ! ! D11 D(20,3,4,5) 2.9062 -DE/DX = 0.0 ! ! D12 D(20,3,4,49) -175.87 -DE/DX = 0.0 ! ! D13 D(47,3,4,5) 125.0715 -DE/DX = 0.0 ! ! D14 D(47,3,4,49) -53.7048 -DE/DX = 0.0 ! ! D15 D(48,3,4,5) -120.0777 -DE/DX = 0.0 ! ! D16 D(48,3,4,49) 61.1461 -DE/DX = 0.0 ! ! D17 D(4,3,20,6) -2.8877 -DE/DX = 0.0 ! ! D18 D(4,3,20,21) 176.6469 -DE/DX = 0.0 ! ! D19 D(47,3,20,6) -124.6128 -DE/DX = 0.0 ! ! D20 D(47,3,20,21) 54.9218 -DE/DX = 0.0 ! ! D21 D(48,3,20,6) 119.2497 -DE/DX = 0.0 ! ! D22 D(48,3,20,21) -61.2156 -DE/DX = 0.0 ! ! D23 D(3,4,5,28) -0.8757 -DE/DX = 0.0 ! ! D24 D(3,4,5,50) -177.6903 -DE/DX = 0.0 ! ! D25 D(49,4,5,28) 177.8998 -DE/DX = 0.0 ! ! D26 D(49,4,5,50) 1.0853 -DE/DX = 0.0 ! ! D27 D(4,5,28,6) -1.5064 -DE/DX = 0.0 ! ! D28 D(4,5,28,19) 169.7454 -DE/DX = 0.0 ! ! D29 D(50,5,28,6) 175.5403 -DE/DX = 0.0 ! ! D30 D(50,5,28,19) -13.2078 -DE/DX = 0.0 ! ! D31 D(28,6,20,3) 0.889 -DE/DX = 0.0 ! ! D32 D(28,6,20,21) -178.6737 -DE/DX = 0.0 ! ! D33 D(51,6,20,3) 179.9054 -DE/DX = 0.0 ! ! D34 D(51,6,20,21) 0.3427 -DE/DX = 0.0 ! ! D35 D(20,6,28,5) 1.4905 -DE/DX = 0.0 ! ! D36 D(20,6,28,19) -169.8599 -DE/DX = 0.0 ! ! D37 D(51,6,28,5) -177.5473 -DE/DX = 0.0 ! ! D38 D(51,6,28,19) 11.1023 -DE/DX = 0.0 ! ! D39 D(40,7,12,14) -178.1816 -DE/DX = 0.0 ! ! D40 D(40,7,12,38) 63.6602 -DE/DX = 0.0 ! ! D41 D(40,7,12,56) -56.0934 -DE/DX = 0.0 ! ! D42 D(52,7,12,14) -61.1803 -DE/DX = 0.0 ! ! D43 D(52,7,12,38) -179.3385 -DE/DX = 0.0 ! ! D44 D(52,7,12,56) 60.908 -DE/DX = 0.0 ! ! D45 D(53,7,12,14) 60.7116 -DE/DX = 0.0 ! ! D46 D(53,7,12,38) -57.4465 -DE/DX = 0.0 ! ! D47 D(53,7,12,56) -177.2001 -DE/DX = 0.0 ! ! D48 D(12,7,40,43) -115.2526 -DE/DX = 0.0 ! ! D49 D(52,7,40,43) 125.1319 -DE/DX = 0.0 ! ! D50 D(53,7,40,43) 6.9349 -DE/DX = 0.0 ! ! D51 D(41,8,13,15) -160.062 -DE/DX = 0.0 ! ! D52 D(41,8,13,39) 83.1133 -DE/DX = 0.0 ! ! D53 D(41,8,13,57) -38.8657 -DE/DX = 0.0 ! ! D54 D(54,8,13,15) 82.5772 -DE/DX = 0.0 ! ! D55 D(54,8,13,39) -34.2474 -DE/DX = 0.0 ! ! D56 D(54,8,13,57) -156.2265 -DE/DX = 0.0 ! ! D57 D(55,8,13,15) -38.8494 -DE/DX = 0.0 ! ! D58 D(55,8,13,39) -155.6741 -DE/DX = 0.0 ! ! D59 D(55,8,13,57) 82.3469 -DE/DX = 0.0 ! ! D60 D(13,8,41,44) 96.0405 -DE/DX = 0.0 ! ! D61 D(54,8,41,44) -143.4939 -DE/DX = 0.0 ! ! D62 D(55,8,41,44) -25.3811 -DE/DX = 0.0 ! ! D63 D(11,9,10,22) -177.8722 -DE/DX = 0.0 ! ! D64 D(11,9,10,24) 0.8092 -DE/DX = 0.0 ! ! D65 D(26,9,10,22) 2.7232 -DE/DX = 0.0 ! ! D66 D(26,9,10,24) -178.5954 -DE/DX = 0.0 ! ! D67 D(10,9,11,25) -0.2892 -DE/DX = 0.0 ! ! D68 D(10,9,11,27) 179.5207 -DE/DX = 0.0 ! ! D69 D(26,9,11,25) 179.2399 -DE/DX = 0.0 ! ! D70 D(26,9,11,27) -0.9502 -DE/DX = 0.0 ! ! D71 D(10,9,26,2) 179.5057 -DE/DX = 0.0 ! ! D72 D(11,9,26,2) 0.0805 -DE/DX = 0.0 ! ! D73 D(9,10,22,64) -167.7609 -DE/DX = 0.0 ! ! D74 D(9,10,22,65) -13.7343 -DE/DX = 0.0 ! ! D75 D(24,10,22,64) 13.5556 -DE/DX = 0.0 ! ! D76 D(24,10,22,65) 167.5822 -DE/DX = 0.0 ! ! D77 D(9,10,24,1) -0.7667 -DE/DX = 0.0 ! ! D78 D(22,10,24,1) 177.9569 -DE/DX = 0.0 ! ! D79 D(9,11,25,1) -0.2555 -DE/DX = 0.0 ! ! D80 D(27,11,25,1) 179.9793 -DE/DX = 0.0 ! ! D81 D(9,11,27,2) 1.3798 -DE/DX = 0.0 ! ! D82 D(9,11,27,18) 173.5103 -DE/DX = 0.0 ! ! D83 D(25,11,27,2) -178.8156 -DE/DX = 0.0 ! ! D84 D(25,11,27,18) -6.6851 -DE/DX = 0.0 ! ! D85 D(7,12,14,16) -151.5448 -DE/DX = 0.0 ! ! D86 D(7,12,14,29) 89.1311 -DE/DX = 0.0 ! ! D87 D(7,12,14,58) -33.8287 -DE/DX = 0.0 ! ! D88 D(38,12,14,16) -30.8618 -DE/DX = 0.0 ! ! D89 D(38,12,14,29) -150.1859 -DE/DX = 0.0 ! ! D90 D(38,12,14,58) 86.8544 -DE/DX = 0.0 ! ! D91 D(56,12,14,16) 85.8994 -DE/DX = 0.0 ! ! D92 D(56,12,14,29) -33.4248 -DE/DX = 0.0 ! ! D93 D(56,12,14,58) -156.3845 -DE/DX = 0.0 ! ! D94 D(7,12,38,18) 135.914 -DE/DX = 0.0 ! ! D95 D(14,12,38,18) 12.9881 -DE/DX = 0.0 ! ! D96 D(56,12,38,18) -103.7983 -DE/DX = 0.0 ! ! D97 D(8,13,15,17) -162.4854 -DE/DX = 0.0 ! ! D98 D(8,13,15,30) 71.2051 -DE/DX = 0.0 ! ! D99 D(8,13,15,59) -48.3911 -DE/DX = 0.0 ! ! D100 D(39,13,15,17) -41.6296 -DE/DX = 0.0 ! ! D101 D(39,13,15,30) -167.9391 -DE/DX = 0.0 ! ! D102 D(39,13,15,59) 72.4647 -DE/DX = 0.0 ! ! D103 D(57,13,15,17) 75.6395 -DE/DX = 0.0 ! ! D104 D(57,13,15,30) -50.67 -DE/DX = 0.0 ! ! D105 D(57,13,15,59) -170.2662 -DE/DX = 0.0 ! ! D106 D(8,13,39,19) 156.899 -DE/DX = 0.0 ! ! D107 D(15,13,39,19) 34.525 -DE/DX = 0.0 ! ! D108 D(57,13,39,19) -81.4759 -DE/DX = 0.0 ! ! D109 D(12,14,16,18) 35.9793 -DE/DX = 0.0 ! ! D110 D(12,14,16,31) -77.5585 -DE/DX = 0.0 ! ! D111 D(12,14,16,60) 156.5765 -DE/DX = 0.0 ! ! D112 D(29,14,16,18) 152.9411 -DE/DX = 0.0 ! ! D113 D(29,14,16,31) 39.4033 -DE/DX = 0.0 ! ! D114 D(29,14,16,60) -86.4618 -DE/DX = 0.0 ! ! D115 D(58,14,16,18) -81.8034 -DE/DX = 0.0 ! ! D116 D(58,14,16,31) 164.6588 -DE/DX = 0.0 ! ! D117 D(58,14,16,60) 38.7937 -DE/DX = 0.0 ! ! D118 D(12,14,29,68) -160.5766 -DE/DX = 0.0 ! ! D119 D(16,14,29,68) 87.1723 -DE/DX = 0.0 ! ! D120 D(58,14,29,68) -37.8341 -DE/DX = 0.0 ! ! D121 D(13,15,17,19) 33.0136 -DE/DX = 0.0 ! ! D122 D(13,15,17,32) -83.4981 -DE/DX = 0.0 ! ! D123 D(13,15,17,61) 153.7268 -DE/DX = 0.0 ! ! D124 D(30,15,17,19) 158.0645 -DE/DX = 0.0 ! ! D125 D(30,15,17,32) 41.5527 -DE/DX = 0.0 ! ! D126 D(30,15,17,61) -81.2223 -DE/DX = 0.0 ! ! D127 D(59,15,17,19) -81.4293 -DE/DX = 0.0 ! ! D128 D(59,15,17,32) 162.059 -DE/DX = 0.0 ! ! D129 D(59,15,17,61) 39.2839 -DE/DX = 0.0 ! ! D130 D(13,15,30,69) 55.4744 -DE/DX = 0.0 ! ! D131 D(17,15,30,69) -61.7097 -DE/DX = 0.0 ! ! D132 D(59,15,30,69) 176.5799 -DE/DX = 0.0 ! ! D133 D(14,16,18,27) 89.3033 -DE/DX = 0.0 ! ! D134 D(14,16,18,38) -29.7034 -DE/DX = 0.0 ! ! D135 D(14,16,18,62) -148.3782 -DE/DX = 0.0 ! ! D136 D(31,16,18,27) -155.9801 -DE/DX = 0.0 ! ! D137 D(31,16,18,38) 85.0132 -DE/DX = 0.0 ! ! D138 D(31,16,18,62) -33.6616 -DE/DX = 0.0 ! ! D139 D(60,16,18,27) -32.8951 -DE/DX = 0.0 ! ! D140 D(60,16,18,38) -151.9019 -DE/DX = 0.0 ! ! D141 D(60,16,18,62) 89.4234 -DE/DX = 0.0 ! ! D142 D(14,16,31,70) -34.6677 -DE/DX = 0.0 ! ! D143 D(18,16,31,70) -144.1556 -DE/DX = 0.0 ! ! D144 D(60,16,31,70) 92.629 -DE/DX = 0.0 ! ! D145 D(15,17,19,28) 107.3486 -DE/DX = 0.0 ! ! D146 D(15,17,19,39) -14.3512 -DE/DX = 0.0 ! ! D147 D(15,17,19,63) -132.7937 -DE/DX = 0.0 ! ! D148 D(32,17,19,28) -139.6967 -DE/DX = 0.0 ! ! D149 D(32,17,19,39) 98.6034 -DE/DX = 0.0 ! ! D150 D(32,17,19,63) -19.8391 -DE/DX = 0.0 ! ! D151 D(61,17,19,28) -14.4161 -DE/DX = 0.0 ! ! D152 D(61,17,19,39) -136.116 -DE/DX = 0.0 ! ! D153 D(61,17,19,63) 105.4416 -DE/DX = 0.0 ! ! D154 D(15,17,32,71) -169.5478 -DE/DX = 0.0 ! ! D155 D(19,17,32,71) 79.466 -DE/DX = 0.0 ! ! D156 D(61,17,32,71) -45.8077 -DE/DX = 0.0 ! ! D157 D(16,18,27,2) -130.0028 -DE/DX = 0.0 ! ! D158 D(16,18,27,11) 59.5294 -DE/DX = 0.0 ! ! D159 D(38,18,27,2) -12.3458 -DE/DX = 0.0 ! ! D160 D(38,18,27,11) 177.1864 -DE/DX = 0.0 ! ! D161 D(62,18,27,2) 106.7341 -DE/DX = 0.0 ! ! D162 D(62,18,27,11) -63.7337 -DE/DX = 0.0 ! ! D163 D(16,18,38,12) 10.8622 -DE/DX = 0.0 ! ! D164 D(27,18,38,12) -110.3927 -DE/DX = 0.0 ! ! D165 D(62,18,38,12) 130.5768 -DE/DX = 0.0 ! ! D166 D(17,19,28,5) -69.3614 -DE/DX = 0.0 ! ! D167 D(17,19,28,6) 101.6759 -DE/DX = 0.0 ! ! D168 D(39,19,28,5) 50.9393 -DE/DX = 0.0 ! ! D169 D(39,19,28,6) -138.0233 -DE/DX = 0.0 ! ! D170 D(63,19,28,5) 169.8233 -DE/DX = 0.0 ! ! D171 D(63,19,28,6) -19.1394 -DE/DX = 0.0 ! ! D172 D(17,19,39,13) -12.4412 -DE/DX = 0.0 ! ! D173 D(28,19,39,13) -138.5302 -DE/DX = 0.0 ! ! D174 D(63,19,39,13) 104.828 -DE/DX = 0.0 ! ! D175 D(3,20,21,23) 0.2923 -DE/DX = 0.0 ! ! D176 D(3,20,21,35) -178.3316 -DE/DX = 0.0 ! ! D177 D(6,20,21,23) 179.8517 -DE/DX = 0.0 ! ! D178 D(6,20,21,35) 1.2278 -DE/DX = 0.0 ! ! D179 D(20,21,23,66) 170.5016 -DE/DX = 0.0 ! ! D180 D(20,21,23,67) 18.9718 -DE/DX = 0.0 ! ! D181 D(35,21,23,66) -10.8322 -DE/DX = 0.0 ! ! D182 D(35,21,23,67) -162.362 -DE/DX = 0.0 ! ! D183 D(72,33,43,36) 176.0364 -DE/DX = 0.0 ! ! D184 D(72,33,43,40) 45.9129 -DE/DX = 0.0 ! ! D185 D(72,33,43,42) -61.0612 -DE/DX = 0.0 ! ! D186 D(73,34,44,37) 52.0368 -DE/DX = 0.0 ! ! D187 D(73,34,44,41) -77.2373 -DE/DX = 0.0 ! ! D188 D(73,34,44,42) 175.2913 -DE/DX = 0.0 ! ! D189 D(7,40,43,33) 139.7133 -DE/DX = 0.0 ! ! D190 D(7,40,43,36) 11.7054 -DE/DX = 0.0 ! ! D191 D(7,40,43,42) -115.6584 -DE/DX = 0.0 ! ! D192 D(8,41,44,34) 171.5602 -DE/DX = 0.0 ! ! D193 D(8,41,44,37) 40.8906 -DE/DX = 0.0 ! ! D194 D(8,41,44,42) -86.9656 -DE/DX = 0.0 ! ! D195 D(44,42,43,33) 169.1225 -DE/DX = 0.0 ! ! D196 D(44,42,43,36) -68.2765 -DE/DX = 0.0 ! ! D197 D(44,42,43,40) 61.0144 -DE/DX = 0.0 ! ! D198 D(43,42,44,34) -138.9019 -DE/DX = 0.0 ! ! D199 D(43,42,44,37) -12.7661 -DE/DX = 0.0 ! ! D200 D(43,42,44,41) 116.1323 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H29N7O14P2)] Deg. of freedom 213 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.552904 4.285329 -0.343545 2 6 0 -3.121545 1.703872 0.413961 3 6 0 8.144932 1.586158 -1.281199 4 6 0 7.059934 0.918671 -2.095333 5 6 0 5.935900 0.426394 -1.561056 6 6 0 6.629461 1.018324 0.636250 7 6 0 -3.160684 -2.245289 -0.295398 8 6 0 2.217726 -2.104741 -1.576140 9 6 0 -3.998522 3.545114 -0.185894 10 6 0 -4.332404 4.848663 -0.607101 11 6 0 -5.073949 2.705629 0.120245 12 6 0 -4.480702 -1.780371 0.282243 13 6 0 2.567742 -1.065342 -0.533327 14 6 0 -5.444014 -1.211505 -0.769796 15 6 0 2.369401 0.381881 -1.022158 16 6 0 -6.263518 -0.208440 0.068995 17 6 0 3.209703 1.140702 0.023664 18 6 0 -5.197224 0.329264 1.032576 19 6 0 4.362283 0.133585 0.343043 20 6 0 7.796361 1.541673 0.197608 21 6 0 8.712024 2.056503 1.244961 22 7 0 -3.386743 5.751516 -0.975679 23 7 0 9.901399 2.585691 0.788979 24 7 0 -5.628916 5.202507 -0.671341 25 7 0 -6.376527 3.021869 0.056818 26 7 0 -2.788606 2.904865 0.003849 27 7 0 -4.495501 1.503458 0.489597 28 7 0 5.670636 0.470631 -0.184564 29 8 0 -6.241788 -2.265131 -1.299067 30 8 0 1.039772 0.778263 -1.172872 31 8 0 -7.219101 -0.913887 0.836670 32 8 0 2.364133 1.317502 1.151510 33 8 0 -0.958666 -2.231278 2.807318 34 8 0 0.641531 -5.389381 -0.238166 35 8 0 8.466385 2.005252 2.450283 36 8 0 -0.674915 -0.773779 0.697491 37 8 0 -0.552966 -3.508541 -1.673162 38 8 0 -4.260077 -0.716265 1.220391 39 8 0 3.955435 -1.129545 -0.187364 40 8 0 -2.345606 -2.801698 0.770290 41 8 0 1.963165 -3.408847 -0.975821 42 8 0 0.151213 -3.259782 0.836690 43 15 0 -0.971360 -2.124893 1.214032 44 15 0 0.462148 -3.850454 -0.653880 45 1 0 -7.585851 4.620675 -0.413181 46 1 0 -2.425419 0.918046 0.673790 47 1 0 9.112656 1.089403 -1.467287 48 1 0 8.288667 2.627203 -1.628840 49 1 0 7.209437 0.816473 -3.166220 50 1 0 5.183548 -0.081601 -2.150594 51 1 0 6.424009 1.006467 1.701952 52 1 0 -3.316458 -3.047368 -1.019752 53 1 0 -2.624870 -1.423853 -0.775540 54 1 0 3.051223 -2.257773 -2.265042 55 1 0 1.330560 -1.783994 -2.130014 56 1 0 -4.972129 -2.613215 0.800168 57 1 0 1.947825 -1.216727 0.359022 58 1 0 -4.891989 -0.693549 -1.565155 59 1 0 2.841830 0.498429 -2.005949 60 1 0 -6.726840 0.593573 -0.516587 61 1 0 3.598268 2.097138 -0.345385 62 1 0 -5.641813 0.591581 1.996857 63 1 0 4.471702 0.067969 1.432953 64 1 0 -3.675151 6.713016 -1.082876 65 1 0 -2.422117 5.557821 -0.749947 66 1 0 10.456984 3.069389 1.481099 67 1 0 10.013312 2.875843 -0.171041 68 1 0 -6.609771 -1.972854 -2.147615 69 1 0 0.578295 0.633788 -0.325573 70 1 0 -7.498561 -1.666849 0.284274 71 1 0 2.788588 1.930693 1.769956 72 1 0 -1.214372 -3.108337 3.140110 73 1 0 0.768303 -5.954453 -1.018597 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0938545 0.0317178 0.0255848 ********************************************************************** 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -77.27876 -77.27274 -19.21618 -19.21346 -19.21282 Alpha occ. eigenvalues -- -19.20518 -19.20075 -19.19289 -19.17865 -19.16648 Alpha occ. eigenvalues -- -19.16306 -19.15537 -19.14203 -19.14038 -19.13533 Alpha occ. eigenvalues -- -19.09090 -14.39225 -14.37938 -14.35207 -14.34315 Alpha occ. eigenvalues -- -14.32140 -14.31923 -14.31481 -10.29389 -10.28432 Alpha occ. eigenvalues -- -10.27352 -10.27025 -10.26696 -10.26583 -10.26174 Alpha occ. eigenvalues -- -10.26145 -10.25156 -10.24882 -10.24847 -10.24522 Alpha occ. eigenvalues -- -10.24506 -10.24497 -10.24124 -10.22737 -10.22364 Alpha occ. eigenvalues -- -10.20349 -10.20142 -10.18766 -10.18241 -6.72263 Alpha occ. eigenvalues -- -6.71725 -4.88693 -4.88634 -4.88469 -4.88172 Alpha occ. eigenvalues -- -4.88072 -4.87908 -1.13476 -1.10753 -1.08612 Alpha occ. eigenvalues -- -1.07016 -1.06345 -1.05918 -1.05743 -1.05287 Alpha occ. eigenvalues -- -1.03601 -1.02650 -1.02107 -1.01462 -1.01010 Alpha occ. eigenvalues -- -0.99359 -0.98446 -0.96914 -0.96890 -0.92758 Alpha occ. eigenvalues -- -0.88780 -0.88736 -0.85203 -0.81327 -0.80574 Alpha occ. eigenvalues -- -0.78667 -0.77575 -0.77123 -0.76241 -0.75403 Alpha occ. eigenvalues -- -0.72314 -0.71067 -0.68237 -0.65945 -0.65701 Alpha occ. eigenvalues -- -0.64734 -0.64419 -0.63221 -0.62300 -0.61747 Alpha occ. eigenvalues -- -0.61251 -0.61189 -0.58850 -0.57923 -0.57672 Alpha occ. eigenvalues -- -0.56979 -0.56180 -0.55703 -0.55330 -0.54914 Alpha occ. eigenvalues -- -0.54001 -0.53607 -0.53013 -0.52436 -0.52209 Alpha occ. eigenvalues -- -0.51102 -0.50672 -0.50406 -0.49966 -0.49619 Alpha occ. eigenvalues -- -0.49083 -0.48626 -0.47631 -0.47175 -0.47078 Alpha occ. eigenvalues -- -0.46402 -0.45883 -0.45441 -0.45023 -0.44687 Alpha occ. eigenvalues -- -0.44443 -0.44139 -0.44025 -0.43727 -0.43633 Alpha occ. eigenvalues -- -0.43358 -0.42840 -0.42747 -0.41935 -0.41462 Alpha occ. eigenvalues -- -0.41155 -0.40918 -0.40547 -0.40144 -0.39853 Alpha occ. eigenvalues -- -0.39232 -0.38853 -0.38718 -0.38421 -0.38205 Alpha occ. eigenvalues -- -0.38023 -0.37229 -0.37047 -0.36558 -0.36118 Alpha occ. eigenvalues -- -0.36043 -0.35445 -0.34980 -0.34788 -0.34779 Alpha occ. eigenvalues -- -0.34042 -0.33859 -0.33087 -0.32671 -0.31928 Alpha occ. eigenvalues -- -0.31804 -0.31335 -0.30984 -0.30827 -0.28951 Alpha occ. eigenvalues -- -0.28782 -0.28522 -0.28193 -0.27601 -0.27274 Alpha occ. eigenvalues -- -0.26743 -0.25665 -0.25507 -0.25332 -0.24231 Alpha occ. eigenvalues -- -0.23543 -0.21229 -0.18818 Alpha virt. eigenvalues -- -0.02065 -0.01256 0.00882 0.01105 0.02957 Alpha virt. eigenvalues -- 0.03351 0.04222 0.04742 0.05496 0.06962 Alpha virt. eigenvalues -- 0.07289 0.07608 0.07915 0.08333 0.08607 Alpha virt. eigenvalues -- 0.09027 0.09083 0.09653 0.09736 0.10187 Alpha virt. eigenvalues -- 0.10400 0.11010 0.11568 0.11976 0.12492 Alpha virt. eigenvalues -- 0.12964 0.13192 0.13410 0.13722 0.13917 Alpha virt. eigenvalues -- 0.14229 0.14484 0.14937 0.15274 0.15355 Alpha virt. eigenvalues -- 0.15538 0.15978 0.16516 0.16547 0.17111 Alpha virt. eigenvalues -- 0.17293 0.17838 0.17913 0.18608 0.19065 Alpha virt. eigenvalues -- 0.19358 0.19532 0.19808 0.19991 0.20695 Alpha virt. eigenvalues -- 0.20924 0.21330 0.22008 0.22188 0.23177 Alpha virt. eigenvalues -- 0.23415 0.23968 0.24099 0.24488 0.25578 Alpha virt. eigenvalues -- 0.25958 0.26286 0.26523 0.27296 0.27669 Alpha virt. eigenvalues -- 0.28265 0.28620 0.29558 0.30241 0.30737 Alpha virt. eigenvalues -- 0.31341 0.31679 0.32326 0.32793 0.33351 Alpha virt. eigenvalues -- 0.34242 0.34559 0.35374 0.36358 0.36589 Alpha virt. eigenvalues -- 0.38297 0.38807 0.39458 0.39750 0.40298 Alpha virt. eigenvalues -- 0.40733 0.42268 0.43326 0.44332 0.45352 Alpha virt. eigenvalues -- 0.47469 0.48811 0.49053 0.49812 0.50068 Alpha virt. eigenvalues -- 0.50732 0.50899 0.51336 0.52936 0.53546 Alpha virt. eigenvalues -- 0.53555 0.54461 0.54500 0.54905 0.55438 Alpha virt. eigenvalues -- 0.55640 0.56227 0.56440 0.57144 0.57637 Alpha virt. eigenvalues -- 0.57944 0.58044 0.58379 0.58961 0.59215 Alpha virt. eigenvalues -- 0.59531 0.59619 0.60122 0.60705 0.60766 Alpha virt. eigenvalues -- 0.61357 0.61741 0.62225 0.62543 0.63070 Alpha virt. eigenvalues -- 0.63609 0.64108 0.64625 0.65213 0.65491 Alpha virt. eigenvalues -- 0.65740 0.66846 0.66879 0.67424 0.67807 Alpha virt. eigenvalues -- 0.68267 0.68408 0.69093 0.69239 0.70020 Alpha virt. eigenvalues -- 0.70420 0.70687 0.71171 0.71217 0.71860 Alpha virt. eigenvalues -- 0.71905 0.72811 0.73400 0.74317 0.74957 Alpha virt. eigenvalues -- 0.75487 0.75915 0.76205 0.76403 0.76978 Alpha virt. eigenvalues -- 0.77639 0.78458 0.78831 0.79262 0.79793 Alpha virt. eigenvalues -- 0.80626 0.81213 0.81416 0.82123 0.82271 Alpha virt. eigenvalues -- 0.82467 0.83260 0.83370 0.83658 0.84232 Alpha virt. eigenvalues -- 0.84660 0.85126 0.85734 0.86017 0.86332 Alpha virt. eigenvalues -- 0.86720 0.86761 0.86983 0.87188 0.87424 Alpha virt. eigenvalues -- 0.87810 0.87854 0.88524 0.88793 0.89224 Alpha virt. eigenvalues -- 0.89474 0.89617 0.90035 0.90515 0.90791 Alpha virt. eigenvalues -- 0.90962 0.91384 0.91673 0.91940 0.92662 Alpha virt. eigenvalues -- 0.92798 0.93110 0.93542 0.93964 0.94099 Alpha virt. eigenvalues -- 0.94877 0.95298 0.95688 0.96545 0.96777 Alpha virt. eigenvalues -- 0.97082 0.97118 0.98233 0.98665 0.98787 Alpha virt. eigenvalues -- 0.99271 0.99928 1.00540 1.00858 1.01312 Alpha virt. eigenvalues -- 1.01753 1.02110 1.02636 1.03238 1.04008 Alpha virt. eigenvalues -- 1.04583 1.05810 1.06009 1.06182 1.06755 Alpha virt. eigenvalues -- 1.07489 1.08120 1.08580 1.09233 1.09574 Alpha virt. eigenvalues -- 1.10253 1.10700 1.10922 1.11410 1.11752 Alpha virt. eigenvalues -- 1.12250 1.12509 1.13002 1.13310 1.14475 Alpha virt. eigenvalues -- 1.16006 1.16857 1.17354 1.17979 1.18361 Alpha virt. eigenvalues -- 1.19361 1.19710 1.21106 1.21750 1.22078 Alpha virt. eigenvalues -- 1.23019 1.23378 1.24167 1.24779 1.24924 Alpha virt. eigenvalues -- 1.26556 1.27199 1.28227 1.29189 1.30501 Alpha virt. eigenvalues -- 1.30898 1.31655 1.32089 1.32389 1.32908 Alpha virt. eigenvalues -- 1.33253 1.33652 1.33854 1.34704 1.36104 Alpha virt. eigenvalues -- 1.36981 1.37282 1.38238 1.39521 1.39812 Alpha virt. eigenvalues -- 1.40406 1.40683 1.41187 1.41863 1.42241 Alpha virt. eigenvalues -- 1.42975 1.43622 1.45144 1.45620 1.45764 Alpha virt. eigenvalues -- 1.47003 1.47364 1.47452 1.48128 1.48693 Alpha virt. eigenvalues -- 1.50413 1.50804 1.51218 1.51465 1.52238 Alpha virt. eigenvalues -- 1.52475 1.53592 1.53920 1.54635 1.55484 Alpha virt. eigenvalues -- 1.57052 1.58143 1.59109 1.59731 1.60747 Alpha virt. eigenvalues -- 1.60835 1.61697 1.62322 1.62686 1.63241 Alpha virt. eigenvalues -- 1.64608 1.65650 1.66261 1.66433 1.67825 Alpha virt. eigenvalues -- 1.68785 1.69634 1.70118 1.70545 1.70989 Alpha virt. eigenvalues -- 1.71065 1.71492 1.72027 1.72539 1.73066 Alpha virt. eigenvalues -- 1.73339 1.73972 1.74459 1.74562 1.74784 Alpha virt. eigenvalues -- 1.76148 1.76753 1.77205 1.77536 1.77815 Alpha virt. eigenvalues -- 1.78993 1.79610 1.79888 1.80159 1.80681 Alpha virt. eigenvalues -- 1.81305 1.81962 1.82337 1.82694 1.83167 Alpha virt. eigenvalues -- 1.83605 1.84503 1.85703 1.86370 1.86592 Alpha virt. eigenvalues -- 1.87186 1.87506 1.87713 1.87922 1.88584 Alpha virt. eigenvalues -- 1.88844 1.89462 1.89621 1.90499 1.91596 Alpha virt. eigenvalues -- 1.92324 1.92540 1.93091 1.94640 1.94943 Alpha virt. eigenvalues -- 1.95347 1.95671 1.95750 1.96088 1.97814 Alpha virt. eigenvalues -- 1.98648 1.99074 1.99302 2.00897 2.01307 Alpha virt. eigenvalues -- 2.01696 2.02007 2.02307 2.03408 2.04016 Alpha virt. eigenvalues -- 2.04823 2.06409 2.06680 2.07632 2.07934 Alpha virt. eigenvalues -- 2.09831 2.10407 2.10836 2.11022 2.11488 Alpha virt. eigenvalues -- 2.12227 2.12437 2.13249 2.13391 2.14652 Alpha virt. eigenvalues -- 2.14924 2.15350 2.15735 2.16436 2.17795 Alpha virt. eigenvalues -- 2.17937 2.18481 2.19079 2.19569 2.20497 Alpha virt. eigenvalues -- 2.21050 2.21279 2.21686 2.22573 2.23327 Alpha virt. eigenvalues -- 2.23772 2.24542 2.24797 2.26817 2.27104 Alpha virt. eigenvalues -- 2.27776 2.27969 2.28730 2.28911 2.29906 Alpha virt. eigenvalues -- 2.30164 2.32548 2.33249 2.33761 2.34292 Alpha virt. eigenvalues -- 2.34489 2.35064 2.35905 2.36226 2.37544 Alpha virt. eigenvalues -- 2.38759 2.39470 2.40559 2.42362 2.42902 Alpha virt. eigenvalues -- 2.43691 2.43781 2.44445 2.44856 2.45815 Alpha virt. eigenvalues -- 2.46663 2.47398 2.47838 2.48101 2.49367 Alpha virt. eigenvalues -- 2.49991 2.50499 2.51628 2.51980 2.52950 Alpha virt. eigenvalues -- 2.54887 2.56041 2.56267 2.58298 2.58767 Alpha virt. eigenvalues -- 2.58875 2.60767 2.61236 2.61715 2.61856 Alpha virt. eigenvalues -- 2.62616 2.62834 2.63327 2.64334 2.64958 Alpha virt. eigenvalues -- 2.65481 2.65948 2.66923 2.67888 2.68528 Alpha virt. eigenvalues -- 2.69120 2.70628 2.71663 2.72503 2.74755 Alpha virt. eigenvalues -- 2.75481 2.75609 2.76654 2.77538 2.78305 Alpha virt. eigenvalues -- 2.79612 2.81022 2.82221 2.82994 2.83720 Alpha virt. eigenvalues -- 2.84526 2.85594 2.88633 2.89033 2.89788 Alpha virt. eigenvalues -- 2.92073 2.92247 2.92613 2.94168 2.94426 Alpha virt. eigenvalues -- 2.96843 2.99974 3.00047 3.01928 3.03241 Alpha virt. eigenvalues -- 3.03845 3.07138 3.07289 3.07405 3.17472 Alpha virt. eigenvalues -- 3.21667 3.28310 3.34232 3.44930 3.48868 Alpha virt. eigenvalues -- 3.50277 3.67829 3.76229 3.77624 3.78178 Alpha virt. eigenvalues -- 3.83732 3.85255 3.85939 3.88651 3.90141 Alpha virt. eigenvalues -- 3.93360 3.96846 3.98154 4.03196 4.04764 Alpha virt. eigenvalues -- 4.05554 4.07833 4.09711 4.10885 4.14306 Alpha virt. eigenvalues -- 4.15133 4.18802 4.20766 4.22197 4.28379 Alpha virt. eigenvalues -- 4.29583 4.30937 4.32462 4.34108 4.36168 Alpha virt. eigenvalues -- 4.36737 4.41771 4.43019 4.46789 4.50833 Alpha virt. eigenvalues -- 4.51055 4.53175 4.62387 4.65287 4.67746 Alpha virt. eigenvalues -- 4.70586 4.73410 4.74920 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C 0.158699 2 C 0.194912 3 C -0.361617 4 C -0.173819 5 C 0.079793 6 C 0.056191 7 C -0.068512 8 C -0.092095 9 C 0.186388 10 C 0.483501 11 C 0.520723 12 C 0.161444 13 C 0.114637 14 C 0.036443 15 C 0.110070 16 C 0.074785 17 C 0.049997 18 C 0.280978 19 C 0.253535 20 C 0.007153 21 C 0.547624 22 N -0.775578 23 N -0.769298 24 N -0.509021 25 N -0.512902 26 N -0.528718 27 N -0.545626 28 N -0.454029 29 O -0.629074 30 O -0.637634 31 O -0.638825 32 O -0.627264 33 O -0.596571 34 O -0.608484 35 O -0.543191 36 O -0.580305 37 O -0.568430 38 O -0.514010 39 O -0.516033 40 O -0.538696 41 O -0.502712 42 O -0.601149 43 P 1.273172 44 P 1.197008 45 H 0.142399 46 H 0.219352 47 H 0.154689 48 H 0.137333 49 H 0.129616 50 H 0.152920 51 H 0.182289 52 H 0.190754 53 H 0.189996 54 H 0.175032 55 H 0.201584 56 H 0.164808 57 H 0.177544 58 H 0.152914 59 H 0.138369 60 H 0.177728 61 H 0.150644 62 H 0.190752 63 H 0.148627 64 H 0.341876 65 H 0.355450 66 H 0.334624 67 H 0.331692 68 H 0.412495 69 H 0.440285 70 H 0.407115 71 H 0.406209 72 H 0.449265 73 H 0.450182 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.301098 2 C 0.414264 3 C -0.069595 4 C -0.044203 5 C 0.232713 6 C 0.238481 7 C 0.312238 8 C 0.284521 9 C 0.186388 10 C 0.483501 11 C 0.520723 12 C 0.326253 13 C 0.292181 14 C 0.189356 15 C 0.248439 16 C 0.252513 17 C 0.200641 18 C 0.471729 19 C 0.402162 20 C 0.007153 21 C 0.547624 22 N -0.078251 23 N -0.102983 24 N -0.509021 25 N -0.512902 26 N -0.528718 27 N -0.545626 28 N -0.454029 29 O -0.216578 30 O -0.197350 31 O -0.231710 32 O -0.221055 33 O -0.147307 34 O -0.158303 35 O -0.543191 36 O -0.580305 37 O -0.568430 38 O -0.514010 39 O -0.516033 40 O -0.538696 41 O -0.502712 42 O -0.601149 43 P 1.273172 44 P 1.197008 45 H 0.000000 46 H 0.000000 47 H 0.000000 48 H 0.000000 49 H 0.000000 50 H 0.000000 51 H 0.000000 52 H 0.000000 53 H 0.000000 54 H 0.000000 55 H 0.000000 56 H 0.000000 57 H 0.000000 58 H 0.000000 59 H 0.000000 60 H 0.000000 61 H 0.000000 62 H 0.000000 63 H 0.000000 64 H 0.000000 65 H 0.000000 66 H 0.000000 67 H 0.000000 68 H 0.000000 69 H 0.000000 70 H 0.000000 71 H 0.000000 72 H 0.000000 73 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 39254.8561 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0320 Y= -2.8580 Z= -4.5912 Tot= 5.4082 1\1\GINC-CHAROLAIS\FOpt\RB3LYP\6-31G(d)\C21H29N7O14P2\MILO\22-Dec-2006 \0\\#T B3LYP/6-31G* OPT=(GDIIS,LOOSE)\\NADH_3306\\0,1\C,-5.9933740833, -4.1901547295,-2.8186334726\C,-2.4656732725,-2.4031333557,-0.981830764 4\C,0.6754244296,7.3409368166,4.0189218118\C,0.9023413012,6.8951424915 ,2.5922648062\C,1.1114104074,5.6199835164,2.2436942495\C,1.0081246193, 4.9028694953,4.5096685183\C,1.1932467833,-2.6187338963,-2.6147462735\C ,2.4498009099,2.3528624735,-0.5431175241\C,-4.5386237015,-2.4252580971 ,-1.4524398359\C,-5.9235199504,-2.2208409966,-1.6209886675\C,-4.012600 4831,-3.5774460658,-2.0446921203\C,0.4413123746,-3.9219051826,-2.78387 81498\C,1.685717901,2.1477918764,0.7470161201\C,-0.5004335084,-3.93347 50928,-3.9968683033\C,0.1950801822,2.5211748044,0.6405626121\C,-1.5894 84385,-4.9247017288,-3.5356349022\C,-0.1613435862,2.6498135817,2.13457 56616\C,-1.6806625342,-4.6053896056,-2.0375288585\C,1.1644037402,3.188 2690696,2.7648036593\C,0.7931480589,6.1574673198,4.9654361779\C,0.6904 620416,6.3052001987,6.4378723797\N,-6.5543947151,-1.120898313,-1.13376 15319\N,0.4743224035,7.5887477367,6.8943390171\N,-6.6392442566,-3.1297 44337,-2.3079450068\N,-4.6942186406,-4.4974497578,-2.7444987556\N,-3.5 605740259,-1.7053222956,-0.7929498561\N,-2.6601090376,-3.5447917779,-1 .751539479\N,1.1565416619,4.5776745456,3.1810340015\O,0.2096972474,-4. 3921575391,-5.1423045278\O,-0.580832489,1.646324467,-0.1212387346\O,-1 .1017891205,-6.2459961598,-3.6639069436\O,-0.4381003256,1.3314403945,2 .5857773895\O,2.1792228076,-2.8137181635,1.0548255512\O,5.2790982559,- 0.2036173859,-1.2662454637\O,0.8116966434,5.3680274912,7.2270342468\O, 0.6248020075,-1.0716845509,-0.0430301104\O,2.9784268336,0.0466197782,- 2.5577138726\O,-0.3957679813,-4.1591138406,-1.6418853424\O,2.185648284 7,3.0000667649,1.7829712121\O,2.0822691832,-2.728348841,-1.4713920883\ O,3.6877535661,1.5829360101,-0.5668031961\O,3.2414857293,-0.9077741714 ,-0.1334533721\P,1.8855000694,-1.8300623123,-0.1683619459\P,3.71538862 65,0.1540208117,-1.2803529974\H,-6.6165854699,-4.8945835827,-3.3660565 393\H,-1.4882279594,-2.1468385641,-0.5964218503\H,1.4030532587,8.12629 22865,4.2866129299\H,-0.3142596798,7.8288369468,4.1070515259\H,0.91536 19345,7.6513652922,1.8128085302\H,1.3087143559,5.3191039145,1.22281723 82\H,1.0868731351,4.0885939896,5.2229894146\H,1.8251786282,-2.42123323 88,-3.4830442623\H,0.5090328919,-1.780514524,-2.4676736393\H,2.7525560 052,3.3965208106,-0.6519174863\H,1.824837837,2.0558808075,-1.390432368 2\H,1.1535776766,-4.7507113421,-2.8794493024\H,1.7577191964,1.09697132 26,1.0537639267\H,-0.9288790029,-2.9371165665,-4.1680704808\H,0.103066 0183,3.5083876292,0.1698589048\H,-2.5542008972,-4.7984955355,-4.039810 1982\H,-1.0029375911,3.327115788,2.3214715585\H,-1.9431472294,-5.49958 96686,-1.4649766977\H,1.3874066568,2.5945065552,3.660290905\H,-7.56384 54404,-1.1274923103,-1.1229154307\H,-6.0669203154,-0.5428192213,-0.465 0534955\H,0.2558662064,7.6705719076,7.8778275086\H,0.1167270427,8.3095 127827,6.2852626636\H,-0.2742904328,-4.1109677465,-5.9344908497\H,-0.4 753161548,0.7468832933,0.2415584375\H,-0.5316203971,-6.2419688267,-4.4 545286616\H,-0.8259920993,1.377236025,3.4723910933\H,2.9791504731,-3.3 534575145,0.935806891\H,5.7600785816,0.2842498039,-1.9555155725\\Versi on=IA64L-G03RevC.02\State=1-A\HF=-2936.9049692\RMSD=8.415e-09\RMSF=7.7 59e-06\Dipole=0.8583355,0.940556,-1.7046631\PG=C01 [X(C21H29N7O14P2)]\ \@ MOST BUREAUCRACIES FUNCTION LIKE A SEPTIC TANK. THE LARGE CHUNKS RISE TO THE TOP. Job cpu time: 0 days 9 hours 43 minutes 0.6 seconds. File lengths (MBytes): RWF= 339 Int= 0 D2E= 0 Chk= 56 Scr= 1 Normal termination of Gaussian 03 at Fri Dec 22 14:43:16 2006. Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-24996.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 15285. 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 22-Dec-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 ------------------------------------------------- --------- NADH_3306 --------- Redundant internal coordinates taken from checkpoint file: temp.chk Charge = 0 Multiplicity = 1 C,0,-5.9933740833,-4.1901547295,-2.8186334726 C,0,-2.4656732725,-2.4031333557,-0.9818307644 C,0,0.6754244296,7.3409368166,4.0189218118 C,0,0.9023413012,6.8951424915,2.5922648062 C,0,1.1114104074,5.6199835164,2.2436942495 C,0,1.0081246193,4.9028694953,4.5096685183 C,0,1.1932467833,-2.6187338963,-2.6147462735 C,0,2.4498009099,2.3528624735,-0.5431175241 C,0,-4.5386237015,-2.4252580971,-1.4524398359 C,0,-5.9235199504,-2.2208409966,-1.6209886675 C,0,-4.0126004831,-3.5774460658,-2.0446921203 C,0,0.4413123746,-3.9219051826,-2.7838781498 C,0,1.685717901,2.1477918764,0.7470161201 C,0,-0.5004335084,-3.9334750928,-3.9968683033 C,0,0.1950801822,2.5211748044,0.6405626121 C,0,-1.589484385,-4.9247017288,-3.5356349022 C,0,-0.1613435862,2.6498135817,2.1345756616 C,0,-1.6806625342,-4.6053896056,-2.0375288585 C,0,1.1644037402,3.1882690696,2.7648036593 C,0,0.7931480589,6.1574673198,4.9654361779 C,0,0.6904620416,6.3052001987,6.4378723797 N,0,-6.5543947151,-1.120898313,-1.1337615319 N,0,0.4743224035,7.5887477367,6.8943390171 N,0,-6.6392442566,-3.129744337,-2.3079450068 N,0,-4.6942186406,-4.4974497578,-2.7444987556 N,0,-3.5605740259,-1.7053222956,-0.7929498561 N,0,-2.6601090376,-3.5447917779,-1.751539479 N,0,1.1565416619,4.5776745456,3.1810340015 O,0,0.2096972474,-4.3921575391,-5.1423045278 O,0,-0.580832489,1.646324467,-0.1212387346 O,0,-1.1017891205,-6.2459961598,-3.6639069436 O,0,-0.4381003256,1.3314403945,2.5857773895 O,0,2.1792228076,-2.8137181635,1.0548255512 O,0,5.2790982559,-0.2036173859,-1.2662454637 O,0,0.8116966434,5.3680274912,7.2270342468 O,0,0.6248020075,-1.0716845509,-0.0430301104 O,0,2.9784268336,0.0466197782,-2.5577138726 O,0,-0.3957679813,-4.1591138406,-1.6418853424 O,0,2.1856482847,3.0000667649,1.7829712121 O,0,2.0822691832,-2.728348841,-1.4713920883 O,0,3.6877535661,1.5829360101,-0.5668031961 O,0,3.2414857293,-0.9077741714,-0.1334533721 P,0,1.8855000694,-1.8300623123,-0.1683619459 P,0,3.7153886265,0.1540208117,-1.2803529974 H,0,-6.6165854699,-4.8945835827,-3.3660565393 H,0,-1.4882279594,-2.1468385641,-0.5964218503 H,0,1.4030532587,8.1262922865,4.2866129299 H,0,-0.3142596798,7.8288369468,4.1070515259 H,0,0.9153619345,7.6513652922,1.8128085302 H,0,1.3087143559,5.3191039145,1.2228172382 H,0,1.0868731351,4.0885939896,5.2229894146 H,0,1.8251786282,-2.4212332388,-3.4830442623 H,0,0.5090328919,-1.780514524,-2.4676736393 H,0,2.7525560052,3.3965208106,-0.6519174863 H,0,1.824837837,2.0558808075,-1.3904323682 H,0,1.1535776766,-4.7507113421,-2.8794493024 H,0,1.7577191964,1.0969713226,1.0537639267 H,0,-0.9288790029,-2.9371165665,-4.1680704808 H,0,0.1030660183,3.5083876292,0.1698589048 H,0,-2.5542008972,-4.7984955355,-4.0398101982 H,0,-1.0029375911,3.327115788,2.3214715585 H,0,-1.9431472294,-5.4995896686,-1.4649766977 H,0,1.3874066568,2.5945065552,3.660290905 H,0,-7.5638454404,-1.1274923103,-1.1229154307 H,0,-6.0669203154,-0.5428192213,-0.4650534955 H,0,0.2558662064,7.6705719076,7.8778275086 H,0,0.1167270427,8.3095127827,6.2852626636 H,0,-0.2742904328,-4.1109677465,-5.9344908497 H,0,-0.4753161548,0.7468832933,0.2415584375 H,0,-0.5316203971,-6.2419688267,-4.4545286616 H,0,-0.8259920993,1.377236025,3.4723910933 H,0,2.9791504731,-3.3534575145,0.935806891 H,0,5.7600785816,0.2842498039,-1.9555155725 Recover connectivity data from disk. Framework group C1[X(C21H29N7O14P2)] Deg. of freedom 213 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.552904 4.285329 -0.343545 2 6 0 -3.121545 1.703872 0.413961 3 6 0 8.144932 1.586158 -1.281199 4 6 0 7.059934 0.918671 -2.095333 5 6 0 5.935900 0.426394 -1.561056 6 6 0 6.629461 1.018324 0.636250 7 6 0 -3.160684 -2.245289 -0.295398 8 6 0 2.217726 -2.104741 -1.576140 9 6 0 -3.998522 3.545114 -0.185894 10 6 0 -4.332404 4.848663 -0.607101 11 6 0 -5.073949 2.705629 0.120245 12 6 0 -4.480702 -1.780371 0.282243 13 6 0 2.567742 -1.065342 -0.533327 14 6 0 -5.444014 -1.211505 -0.769796 15 6 0 2.369401 0.381881 -1.022158 16 6 0 -6.263518 -0.208440 0.068995 17 6 0 3.209703 1.140702 0.023664 18 6 0 -5.197224 0.329264 1.032576 19 6 0 4.362283 0.133585 0.343043 20 6 0 7.796361 1.541673 0.197608 21 6 0 8.712024 2.056503 1.244961 22 7 0 -3.386743 5.751516 -0.975679 23 7 0 9.901399 2.585691 0.788979 24 7 0 -5.628916 5.202507 -0.671341 25 7 0 -6.376527 3.021869 0.056818 26 7 0 -2.788606 2.904865 0.003849 27 7 0 -4.495501 1.503458 0.489597 28 7 0 5.670636 0.470631 -0.184564 29 8 0 -6.241788 -2.265131 -1.299067 30 8 0 1.039772 0.778263 -1.172872 31 8 0 -7.219101 -0.913887 0.836670 32 8 0 2.364133 1.317502 1.151510 33 8 0 -0.958666 -2.231278 2.807318 34 8 0 0.641531 -5.389381 -0.238166 35 8 0 8.466385 2.005252 2.450283 36 8 0 -0.674915 -0.773779 0.697491 37 8 0 -0.552966 -3.508541 -1.673162 38 8 0 -4.260077 -0.716265 1.220391 39 8 0 3.955435 -1.129545 -0.187364 40 8 0 -2.345606 -2.801698 0.770290 41 8 0 1.963165 -3.408847 -0.975821 42 8 0 0.151213 -3.259782 0.836690 43 15 0 -0.971360 -2.124893 1.214032 44 15 0 0.462148 -3.850454 -0.653880 45 1 0 -7.585851 4.620675 -0.413181 46 1 0 -2.425419 0.918046 0.673790 47 1 0 9.112656 1.089403 -1.467287 48 1 0 8.288667 2.627203 -1.628840 49 1 0 7.209437 0.816473 -3.166220 50 1 0 5.183548 -0.081601 -2.150594 51 1 0 6.424009 1.006467 1.701952 52 1 0 -3.316458 -3.047368 -1.019752 53 1 0 -2.624870 -1.423853 -0.775540 54 1 0 3.051223 -2.257773 -2.265042 55 1 0 1.330560 -1.783994 -2.130014 56 1 0 -4.972129 -2.613215 0.800168 57 1 0 1.947825 -1.216727 0.359022 58 1 0 -4.891989 -0.693549 -1.565155 59 1 0 2.841830 0.498429 -2.005949 60 1 0 -6.726840 0.593573 -0.516587 61 1 0 3.598268 2.097138 -0.345385 62 1 0 -5.641813 0.591581 1.996857 63 1 0 4.471702 0.067969 1.432953 64 1 0 -3.675151 6.713016 -1.082876 65 1 0 -2.422117 5.557821 -0.749947 66 1 0 10.456984 3.069389 1.481099 67 1 0 10.013312 2.875843 -0.171041 68 1 0 -6.609771 -1.972854 -2.147615 69 1 0 0.578295 0.633788 -0.325573 70 1 0 -7.498561 -1.666849 0.284274 71 1 0 2.788588 1.930693 1.769956 72 1 0 -1.214372 -3.108337 3.140110 73 1 0 0.768303 -5.954453 -1.018597 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0938545 0.0317178 0.0255848 561 basis functions, 870 primitive gaussians, 561 cartesian basis functions 173 alpha electrons 173 beta electrons nuclear repulsion energy 6166.8736959781 Hartrees. NAtoms= 73 NActive= 73 NUniq= 73 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) = -2918.81844153 A.U. after 13 cycles Convg = 0.3528D-08 -V/T = 2.0087 S**2 = 0.0000 NROrb= 561 NOA= 173 NOB= 173 NVA= 388 NVB= 388 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= 8 NFxU= 8. PrismC: NFx= 2048 NFxT= 8 NFxU= 8. PrismC: NFx= 2048 NFxT= 8 NFxU= 8. PrismC: NFx= 2048 NFxT= 8 NFxU= 8. PrismC: NFx= 2048 NFxT= 8 NFxU= 8. PrismC: NFx= 2048 NFxT= 8 NFxU= 8. PrismC: NFx= 2048 NFxT= 8 NFxU= 8. PrismC: NFx= 2048 NFxT= 8 NFxU= 8. PrismC: NFx= 2048 NFxT= 8 NFxU= 8. PrismC: NFx= 2048 NFxT= 8 NFxU= 8. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 C Isotropic = 70.9806 Anisotropy = 117.2250 XX= 0.8486 YX= 20.7438 ZX= -1.6835 XY= 14.7426 YY= 70.7857 ZY= 25.0484 XZ= -1.1123 YZ= 24.0830 ZZ= 141.3076 Eigenvalues: -3.7580 67.5692 149.1306 2 C Isotropic = 82.9778 Anisotropy = 86.6984 XX= 24.4707 YX= 15.5257 ZX= -3.2218 XY= 24.0958 YY= 92.6708 ZY= 17.8341 XZ= -11.2296 YZ= 23.7079 ZZ= 131.7920 Eigenvalues: 17.7396 90.4171 140.7767 3 C Isotropic = 182.4000 Anisotropy = 10.8128 XX= 176.8096 YX= -3.2327 ZX= 7.0177 XY= -4.0587 YY= 185.2489 ZY= 2.8629 XZ= 7.5656 YZ= 3.3302 ZZ= 185.1414 Eigenvalues: 171.0164 186.5750 189.6085 4 C Isotropic = 111.8323 Anisotropy = 99.5387 XX= 133.6611 YX= -25.2983 ZX= -18.5150 XY= -31.8209 YY= 157.8650 ZY= -23.6852 XZ= -12.3701 YZ= -28.3076 ZZ= 43.9707 Eigenvalues: 33.6233 123.6820 178.1914 5 C Isotropic = 94.8703 Anisotropy = 107.8160 XX= 111.0273 YX= -35.5327 ZX= -27.8095 XY= -33.7431 YY= 142.0227 ZY= -37.8082 XZ= -32.7453 YZ= -38.7752 ZZ= 31.5610 Eigenvalues: 4.5789 113.2845 166.7477 6 C Isotropic = 85.3406 Anisotropy = 104.8290 XX= 102.9730 YX= -26.9442 ZX= -11.4686 XY= -17.8005 YY= 144.0694 ZY= -19.9600 XZ= -5.6265 YZ= -17.6014 ZZ= 8.9793 Eigenvalues: 5.0239 95.7712 155.2266 7 C Isotropic = 139.0436 Anisotropy = 57.7900 XX= 150.5756 YX= -24.9620 ZX= 17.9207 XY= -24.6148 YY= 121.0749 ZY= -9.4864 XZ= 15.9838 YZ= -13.1714 ZZ= 145.4804 Eigenvalues: 106.9114 132.6491 177.5703 8 C Isotropic = 141.2218 Anisotropy = 59.9539 XX= 113.9781 YX= 19.8811 ZX= -3.5695 XY= 19.7794 YY= 172.4513 ZY= -9.4240 XZ= -6.4113 YZ= -10.0743 ZZ= 137.2361 Eigenvalues: 107.7566 134.7178 181.1911 9 C Isotropic = 98.3668 Anisotropy = 91.9766 XX= 67.5971 YX= 6.0130 ZX= 0.0725 XY= -2.9894 YY= 76.6374 ZY= 28.8735 XZ= 4.8002 YZ= 24.9650 ZZ= 150.8657 Eigenvalues: 66.9950 68.4208 159.6845 10 C Isotropic = 70.8692 Anisotropy = 130.8663 XX= 28.2755 YX= -20.8854 ZX= 10.6419 XY= 8.1479 YY= 39.7104 ZY= 38.7999 XZ= 1.8166 YZ= 40.7529 ZZ= 144.6217 Eigenvalues: 19.1769 35.3174 158.1134 11 C Isotropic = 75.2399 Anisotropy = 113.8155 XX= 56.4461 YX= 28.2411 ZX= -6.4096 XY= 4.7204 YY= 31.8571 ZY= 40.2523 XZ= 7.1102 YZ= 39.4869 ZZ= 137.4165 Eigenvalues: 12.9307 61.6721 151.1169 12 C Isotropic = 132.9311 Anisotropy = 52.1052 XX= 121.0707 YX= 9.5706 ZX= 18.8296 XY= -12.9486 YY= 139.7510 ZY= 24.5566 XZ= 19.0510 YZ= 26.3245 ZZ= 137.9716 Eigenvalues: 101.0673 130.0581 167.6679 13 C Isotropic = 133.4677 Anisotropy = 44.3803 XX= 157.6365 YX= 4.9349 ZX= 19.5717 XY= -10.3366 YY= 132.7205 ZY= 0.3826 XZ= 12.9666 YZ= -6.1156 ZZ= 110.0461 Eigenvalues: 104.8797 132.4688 163.0545 14 C Isotropic = 138.5651 Anisotropy = 45.5032 XX= 146.5014 YX= 1.3993 ZX= 17.8833 XY= 2.5321 YY= 142.8963 ZY= 20.6725 XZ= 21.4363 YZ= 27.0539 ZZ= 126.2974 Eigenvalues: 103.7564 143.0382 168.9005 15 C Isotropic = 139.3469 Anisotropy = 49.9474 XX= 164.8897 YX= -9.6348 ZX= 12.9090 XY= -15.8121 YY= 142.7636 ZY= 3.9838 XZ= 13.8087 YZ= 2.2439 ZZ= 110.3874 Eigenvalues: 106.2710 139.1246 172.6452 16 C Isotropic = 138.4999 Anisotropy = 22.2178 XX= 147.9459 YX= 3.6475 ZX= -0.6823 XY= 16.1195 YY= 134.4895 ZY= -5.3644 XZ= -2.4889 YZ= 4.2155 ZZ= 133.0644 Eigenvalues: 129.2467 132.9413 153.3118 17 C Isotropic = 135.4125 Anisotropy = 26.9576 XX= 147.7027 YX= -8.4312 ZX= -10.3555 XY= -8.8273 YY= 124.4574 ZY= 0.3704 XZ= -4.8325 YZ= 0.6337 ZZ= 134.0775 Eigenvalues: 121.2721 131.5813 153.3843 18 C Isotropic = 120.3864 Anisotropy = 28.1281 XX= 126.6110 YX= -3.5630 ZX= 12.6785 XY= -14.8578 YY= 129.0291 ZY= 2.2202 XZ= 8.2052 YZ= -5.1045 ZZ= 105.5191 Eigenvalues: 101.0377 120.9831 139.1384 19 C Isotropic = 114.8722 Anisotropy = 16.8220 XX= 117.9374 YX= 8.2876 ZX= 4.1070 XY= -1.1448 YY= 122.5894 ZY= 4.5909 XZ= -2.7627 YZ= 7.8427 ZZ= 104.0897 Eigenvalues: 102.1842 116.3454 126.0869 20 C Isotropic = 115.3794 Anisotropy = 77.7656 XX= 134.9656 YX= -15.3886 ZX= -14.0769 XY= -20.6959 YY= 156.8278 ZY= -11.9776 XZ= -7.8214 YZ= -11.7931 ZZ= 54.3450 Eigenvalues: 50.9318 127.9834 167.2232 21 C Isotropic = 60.6246 Anisotropy = 101.5432 XX= 15.3131 YX= -58.5640 ZX= -15.6903 XY= -56.3636 YY= 99.0264 ZY= -9.3784 XZ= -6.4650 YZ= -6.0725 ZZ= 67.5341 Eigenvalues: -16.0632 69.6168 128.3200 22 N Isotropic = 202.5002 Anisotropy = 65.1501 XX= 187.9826 YX= 50.0690 ZX= -14.2552 XY= 31.4520 YY= 211.3576 ZY= -0.7321 XZ= -18.4667 YZ= -4.2405 ZZ= 208.1605 Eigenvalues: 154.6864 206.8807 245.9336 23 N Isotropic = 187.8523 Anisotropy = 96.8379 XX= 237.1125 YX= 20.8044 ZX= -7.7028 XY= 22.8804 YY= 212.3349 ZY= 0.0249 XZ= -27.7695 YZ= -14.0848 ZZ= 114.1094 Eigenvalues: 111.4457 199.7003 252.4109 24 N Isotropic = 44.0477 Anisotropy = 351.6703 XX= -107.0982 YX= -32.8766 ZX= 25.5219 XY= -25.4666 YY= -6.5373 ZY= 94.1609 XZ= 29.6479 YZ= 96.5042 ZZ= 245.7786 Eigenvalues: -123.4337 -22.9177 278.4946 25 N Isotropic = 51.3941 Anisotropy = 365.9243 XX= -74.0857 YX= 62.2296 ZX= -10.4540 XY= 42.6474 YY= -33.3752 ZY= 104.4538 XZ= -4.7370 YZ= 105.3262 ZZ= 261.6434 Eigenvalues: -122.9616 -18.1996 295.3437 26 N Isotropic = 38.1379 Anisotropy = 356.1780 XX= -46.2098 YX= 73.9736 ZX= -19.2796 XY= 75.2809 YY= -76.9290 ZY= 117.8420 XZ= -23.2028 YZ= 113.6458 ZZ= 237.5525 Eigenvalues: -165.3822 4.2060 275.5899 27 N Isotropic = 120.4734 Anisotropy = 79.7798 XX= 114.8216 YX= -26.5956 ZX= 10.9206 XY= -7.1003 YY= 87.6467 ZY= 33.7675 XZ= -4.9877 YZ= 36.6914 ZZ= 158.9519 Eigenvalues: 67.2864 120.4739 173.6599 28 N Isotropic = 164.2876 Anisotropy = 85.1759 XX= 130.3221 YX= -32.7182 ZX= 28.1612 XY= -29.6791 YY= 210.3234 ZY= 13.8383 XZ= 20.2649 YZ= 5.1771 ZZ= 152.2174 Eigenvalues: 105.2195 166.5718 221.0716 29 O Isotropic = 333.2903 Anisotropy = 94.3447 XX= 331.0925 YX= 17.5944 ZX= 29.1776 XY= -20.9939 YY= 301.1380 ZY= -48.4578 XZ= 37.7189 YZ= -15.4966 ZZ= 367.6405 Eigenvalues: 284.9153 318.7688 396.1868 30 O Isotropic = 333.8312 Anisotropy = 56.6849 XX= 309.3105 YX= 6.2051 ZX= -12.5895 XY= -21.3645 YY= 334.2835 ZY= -24.3395 XZ= -31.4125 YZ= -10.4609 ZZ= 357.8996 Eigenvalues: 295.8684 334.0041 371.6212 31 O Isotropic = 325.2933 Anisotropy = 61.0279 XX= 298.6026 YX= -5.3958 ZX= 19.4021 XY= 19.9052 YY= 330.7868 ZY= 15.6189 XZ= 2.3733 YZ= 31.4350 ZZ= 346.4905 Eigenvalues: 296.0530 313.8483 365.9786 32 O Isotropic = 306.9210 Anisotropy = 43.9571 XX= 305.1475 YX= -3.2110 ZX= 30.9450 XY= 3.9786 YY= 294.3064 ZY= 7.3440 XZ= 7.8612 YZ= 13.8533 ZZ= 321.3092 Eigenvalues: 286.8343 297.7030 336.2257 33 O Isotropic = 261.7214 Anisotropy = 77.1986 XX= 244.2103 YX= -14.7622 ZX= 6.2542 XY= -10.1312 YY= 228.2666 ZY= -4.6497 XZ= -2.5570 YZ= -6.8847 ZZ= 312.6874 Eigenvalues: 221.2659 250.7112 313.1871 34 O Isotropic = 261.0114 Anisotropy = 87.2105 XX= 244.8435 YX= -22.1281 ZX= -3.7384 XY= -7.8605 YY= 308.3514 ZY= -13.1882 XZ= 7.3751 YZ= -38.7669 ZZ= 229.8393 Eigenvalues: 221.7024 242.1801 319.1517 35 O Isotropic = -5.0304 Anisotropy = 553.1477 XX= -44.1102 YX= -203.0647 ZX= 66.8691 XY= -192.4479 YY= 265.5292 ZY= -8.2882 XZ= 51.3937 YZ= -8.4216 ZZ= -236.5104 Eigenvalues: -258.9793 -119.8467 363.7347 36 O Isotropic = 232.0934 Anisotropy = 60.4217 XX= 222.4745 YX= 0.8535 ZX= -21.3702 XY= -2.4331 YY= 271.9568 ZY= -2.2473 XZ= -15.1910 YZ= 11.8405 ZZ= 201.8490 Eigenvalues: 190.9992 232.9065 272.3746 37 O Isotropic = 204.5356 Anisotropy = 75.6671 XX= 204.8168 YX= -15.2509 ZX= 31.3017 XY= -20.5957 YY= 175.8807 ZY= 27.8281 XZ= 34.1928 YZ= 9.7711 ZZ= 232.9094 Eigenvalues: 153.7853 204.8412 254.9803 38 O Isotropic = 285.4098 Anisotropy = 74.8115 XX= 305.9769 YX= -37.4749 ZX= 43.9627 XY= -27.6544 YY= 292.4384 ZY= 31.8997 XZ= 29.0707 YZ= 20.0637 ZZ= 257.8141 Eigenvalues: 217.8071 303.1382 335.2842 39 O Isotropic = 278.4897 Anisotropy = 62.8338 XX= 311.2906 YX= -3.9756 ZX= 17.5852 XY= 3.5837 YY= 308.6119 ZY= 30.2355 XZ= -14.2239 YZ= 39.9576 ZZ= 215.5666 Eigenvalues: 203.7875 311.3027 320.3788 40 O Isotropic = 262.6105 Anisotropy = 107.0534 XX= 316.0309 YX= 30.6839 ZX= -4.6530 XY= 42.6703 YY= 257.1708 ZY= 29.1198 XZ= -27.4969 YZ= 8.6279 ZZ= 214.6298 Eigenvalues: 199.8627 253.9894 333.9794 41 O Isotropic = 255.9891 Anisotropy = 87.7337 XX= 309.9708 YX= 37.5003 ZX= -19.2448 XY= 5.4416 YY= 211.4326 ZY= 34.5958 XZ= 2.4581 YZ= 32.6936 ZZ= 246.5637 Eigenvalues: 186.8477 266.6413 314.4782 42 O Isotropic = 193.4275 Anisotropy = 89.3319 XX= 183.1000 YX= -27.6538 ZX= -20.6027 XY= -34.0298 YY= 191.9837 ZY= 35.8653 XZ= -23.3762 YZ= 32.7343 ZZ= 205.1989 Eigenvalues: 155.0004 172.3000 252.9821 43 P Isotropic = 443.7220 Anisotropy = 202.1020 XX= 387.5544 YX= 70.0987 ZX= -18.2691 XY= 56.3088 YY= 526.6039 ZY= -83.8142 XZ= -15.9995 YZ= -45.4904 ZZ= 417.0079 Eigenvalues: 361.4524 391.2571 578.4567 44 P Isotropic = 440.2054 Anisotropy = 203.8806 XX= 490.0787 YX= -34.3347 ZX= 109.6615 XY= -6.1333 YY= 399.4301 ZY= -44.7137 XZ= 95.6902 YZ= -31.3950 ZZ= 431.1074 Eigenvalues: 346.5455 397.9449 576.1259 45 H Isotropic = 23.2468 Anisotropy = 6.8645 XX= 26.7812 YX= -1.2996 ZX= -0.0727 XY= -1.7978 YY= 25.0794 ZY= -2.0978 XZ= -0.0276 YZ= -2.2428 ZZ= 17.8797 Eigenvalues: 17.2529 24.6643 27.8231 46 H Isotropic = 23.6316 Anisotropy = 9.5467 XX= 28.1703 YX= -1.1579 ZX= -0.0895 XY= -3.1266 YY= 27.3598 ZY= -1.3259 XZ= 0.1511 YZ= -1.2803 ZZ= 15.3647 Eigenvalues: 15.2217 25.6771 29.9961 47 H Isotropic = 29.1722 Anisotropy = 9.7670 XX= 34.8195 YX= -1.1668 ZX= -1.9131 XY= -1.7262 YY= 25.1791 ZY= 2.9370 XZ= -1.9259 YZ= 1.8664 ZZ= 27.5181 Eigenvalues: 23.6729 28.1602 35.6835 48 H Isotropic = 29.4006 Anisotropy = 9.7561 XX= 27.5357 YX= 3.9811 ZX= 0.5100 XY= 4.5873 YY= 32.0343 ZY= -3.8755 XZ= -0.6136 YZ= -3.0565 ZZ= 28.6319 Eigenvalues: 24.1125 28.1847 35.9047 49 H Isotropic = 27.1820 Anisotropy = 5.2016 XX= 28.2386 YX= 1.8305 ZX= -2.0712 XY= 1.9885 YY= 24.1044 ZY= 0.6877 XZ= -1.4738 YZ= 0.4187 ZZ= 29.2030 Eigenvalues: 23.1219 27.7744 30.6497 50 H Isotropic = 26.0241 Anisotropy = 9.6441 XX= 29.8089 YX= 2.8914 ZX= -2.5912 XY= 3.4232 YY= 22.4325 ZY= 0.6263 XZ= -4.0630 YZ= -0.4885 ZZ= 25.8310 Eigenvalues: 20.8935 24.7253 32.4535 51 H Isotropic = 24.6972 Anisotropy = 7.8695 XX= 28.3301 YX= 3.0794 ZX= 0.9728 XY= 3.5247 YY= 21.0884 ZY= 0.2252 XZ= 1.4610 YZ= 0.8368 ZZ= 24.6731 Eigenvalues: 19.8082 24.3399 29.9436 52 H Isotropic = 27.3184 Anisotropy = 5.9424 XX= 29.5209 YX= -2.1250 ZX= 3.1104 XY= -3.2916 YY= 25.4966 ZY= 3.8759 XZ= 2.2201 YZ= 5.7317 ZZ= 26.9378 Eigenvalues: 19.8694 30.8059 31.2800 53 H Isotropic = 27.4214 Anisotropy = 7.1031 XX= 31.7312 YX= -2.2510 ZX= 1.5159 XY= -0.7401 YY= 24.8690 ZY= -1.7864 XZ= -0.6489 YZ= -2.1820 ZZ= 25.6641 Eigenvalues: 23.1479 26.9595 32.1568 54 H Isotropic = 27.6538 Anisotropy = 7.2195 XX= 27.1952 YX= 1.2672 ZX= -3.9759 XY= 2.8392 YY= 27.6893 ZY= 0.6683 XZ= -5.5528 YZ= 1.8876 ZZ= 28.0771 Eigenvalues: 21.8755 28.6192 32.4668 55 H Isotropic = 27.2227 Anisotropy = 4.7592 XX= 26.8117 YX= 3.1950 ZX= 1.3052 XY= 1.1340 YY= 29.0677 ZY= -1.3692 XZ= 1.6653 YZ= -0.9976 ZZ= 25.7887 Eigenvalues: 23.7505 27.5220 30.3955 56 H Isotropic = 27.4025 Anisotropy = 5.8057 XX= 28.8246 YX= 1.6169 ZX= -0.8829 XY= 0.9031 YY= 30.1942 ZY= -1.8844 XZ= 0.3719 YZ= -1.5769 ZZ= 23.1887 Eigenvalues: 22.7842 28.1503 31.2729 57 H Isotropic = 27.5402 Anisotropy = 12.1296 XX= 32.4723 YX= 4.1967 ZX= -3.8047 XY= 4.6752 YY= 26.6315 ZY= 1.0847 XZ= -3.4001 YZ= -0.3420 ZZ= 23.5168 Eigenvalues: 21.3946 25.5994 35.6266 58 H Isotropic = 28.5558 Anisotropy = 2.5043 XX= 28.5909 YX= 1.0965 ZX= -0.8552 XY= 2.8066 YY= 27.7742 ZY= -1.4618 XZ= 1.0732 YZ= 1.8670 ZZ= 29.3022 Eigenvalues: 26.1862 29.2558 30.2253 59 H Isotropic = 28.8092 Anisotropy = 5.5064 XX= 30.5399 YX= 0.7749 ZX= -2.9583 XY= 0.7067 YY= 25.5042 ZY= -1.3410 XZ= -0.2366 YZ= -2.0128 ZZ= 30.3835 Eigenvalues: 24.9726 28.9749 32.4801 60 H Isotropic = 26.8676 Anisotropy = 10.2486 XX= 26.9476 YX= -0.2357 ZX= 1.5449 XY= -1.6735 YY= 32.3052 ZY= -4.1229 XZ= 4.4363 YZ= -2.4855 ZZ= 21.3500 Eigenvalues: 19.4802 27.4226 33.7000 61 H Isotropic = 28.5486 Anisotropy = 8.0632 XX= 29.7165 YX= 3.0731 ZX= -2.8639 XY= 1.8726 YY= 30.3435 ZY= -1.5257 XZ= -3.1018 YZ= -2.2452 ZZ= 25.5858 Eigenvalues: 23.9694 27.7524 33.9241 62 H Isotropic = 25.9910 Anisotropy = 7.6335 XX= 24.7532 YX= -0.5207 ZX= -3.9015 XY= -1.4914 YY= 25.8984 ZY= 2.7511 XZ= -4.7676 YZ= -0.1487 ZZ= 27.3213 Eigenvalues: 21.5163 25.3767 31.0800 63 H Isotropic = 27.5776 Anisotropy = 6.0562 XX= 28.8959 YX= 1.8946 ZX= 2.0092 XY= 2.1641 YY= 24.0684 ZY= 0.7275 XZ= 1.6902 YZ= 0.2791 ZZ= 29.7686 Eigenvalues: 23.3243 27.7935 31.6151 64 H Isotropic = 27.8611 Anisotropy = 15.7144 XX= 24.1757 YX= 0.0804 ZX= 0.1857 XY= -2.2181 YY= 37.6996 ZY= -3.5862 XZ= 1.0020 YZ= -2.4074 ZZ= 21.7081 Eigenvalues: 21.1130 24.1330 38.3374 65 H Isotropic = 27.0331 Anisotropy = 13.4515 XX= 35.8716 YX= -0.3013 ZX= 1.1168 XY= 0.1042 YY= 26.9750 ZY= -2.4939 XZ= 1.7867 YZ= -2.4292 ZZ= 18.2526 Eigenvalues: 17.5022 27.5962 36.0007 66 H Isotropic = 28.5562 Anisotropy = 15.1958 XX= 31.6249 YX= 4.8510 ZX= 7.0097 XY= 5.9918 YY= 27.8781 ZY= 4.2844 XZ= 4.0029 YZ= 2.0511 ZZ= 26.1654 Eigenvalues: 22.7351 24.2466 38.6867 67 H Isotropic = 27.9388 Anisotropy = 9.1438 XX= 28.4767 YX= 5.0311 ZX= -0.8310 XY= 4.4395 YY= 24.1863 ZY= -2.8828 XZ= -2.3784 YZ= -1.8816 ZZ= 31.1534 Eigenvalues: 20.9979 28.7838 34.0347 68 H Isotropic = 32.4425 Anisotropy = 22.5327 XX= 29.2168 YX= 0.8876 ZX= 10.0156 XY= 0.4608 YY= 26.4061 ZY= -2.3075 XZ= 10.4397 YZ= 0.0435 ZZ= 41.7047 Eigenvalues: 23.0832 26.7801 47.4643 69 H Isotropic = 29.3145 Anisotropy = 22.3064 XX= 35.3945 YX= 1.5872 ZX= -9.1278 XY= 3.6592 YY= 21.3621 ZY= -3.0941 XZ= -10.7852 YZ= -3.2850 ZZ= 31.1868 Eigenvalues: 20.4011 23.3569 44.1854 70 H Isotropic = 30.1548 Anisotropy = 18.3300 XX= 30.9216 YX= 8.0335 ZX= -2.8213 XY= 7.0196 YY= 32.9232 ZY= 8.7256 XZ= 0.8939 YZ= 9.3480 ZZ= 26.6195 Eigenvalues: 17.9112 30.1783 42.3748 71 H Isotropic = 31.7420 Anisotropy = 19.1546 XX= 29.4873 YX= 4.2556 ZX= 1.6719 XY= 3.1605 YY= 31.1302 ZY= 10.3376 XZ= 2.4024 YZ= 10.5671 ZZ= 34.6084 Eigenvalues: 21.9382 28.7760 44.5117 72 H Isotropic = 28.3051 Anisotropy = 18.3953 XX= 22.1466 YX= 2.5689 ZX= -2.1291 XY= 2.5790 YY= 31.3805 ZY= -8.8972 XZ= -1.9055 YZ= -8.3267 ZZ= 31.3880 Eigenvalues: 21.4596 22.8870 40.5686 73 H Isotropic = 28.9708 Anisotropy = 20.0304 XX= 22.2221 YX= -2.4641 ZX= -2.2009 XY= -2.0812 YY= 36.9931 ZY= 8.0628 XZ= -2.1487 YZ= 8.5370 ZZ= 27.6971 Eigenvalues: 21.3963 23.1916 42.3244 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -76.96261 -76.95428 -19.18600 -19.17829 -19.17248 Alpha occ. eigenvalues -- -19.17198 -19.17142 -19.15693 -19.15585 -19.14031 Alpha occ. eigenvalues -- -19.12304 -19.11537 -19.10665 -19.10066 -19.09595 Alpha occ. eigenvalues -- -19.06059 -14.39094 -14.37419 -14.33692 -14.32209 Alpha occ. eigenvalues -- -14.31627 -14.31097 -14.30757 -10.28920 -10.27828 Alpha occ. eigenvalues -- -10.26476 -10.26271 -10.26259 -10.26019 -10.25474 Alpha occ. eigenvalues -- -10.25449 -10.24911 -10.24220 -10.24016 -10.23815 Alpha occ. eigenvalues -- -10.23799 -10.23670 -10.23570 -10.22195 -10.21734 Alpha occ. eigenvalues -- -10.20379 -10.19125 -10.17900 -10.17641 -6.75277 Alpha occ. eigenvalues -- -6.74541 -4.88565 -4.88525 -4.88466 -4.87859 Alpha occ. eigenvalues -- -4.87768 -4.87682 -1.16208 -1.13498 -1.12672 Alpha occ. eigenvalues -- -1.10951 -1.09483 -1.08722 -1.08312 -1.07703 Alpha occ. eigenvalues -- -1.07169 -1.06540 -1.05488 -1.05424 -1.04131 Alpha occ. eigenvalues -- -1.02023 -1.01883 -1.01053 -1.00438 -0.96834 Alpha occ. eigenvalues -- -0.92864 -0.91358 -0.89417 -0.84476 -0.83661 Alpha occ. eigenvalues -- -0.81478 -0.80699 -0.80062 -0.79021 -0.78900 Alpha occ. eigenvalues -- -0.74715 -0.73521 -0.69994 -0.68654 -0.68247 Alpha occ. eigenvalues -- -0.67391 -0.67039 -0.65586 -0.64271 -0.63869 Alpha occ. eigenvalues -- -0.62968 -0.62362 -0.61186 -0.59764 -0.59638 Alpha occ. eigenvalues -- -0.58864 -0.57698 -0.57388 -0.56727 -0.56537 Alpha occ. eigenvalues -- -0.55650 -0.55548 -0.54627 -0.54076 -0.53735 Alpha occ. eigenvalues -- -0.53167 -0.52048 -0.51944 -0.51396 -0.51211 Alpha occ. eigenvalues -- -0.50557 -0.49635 -0.49367 -0.48956 -0.48188 Alpha occ. eigenvalues -- -0.47485 -0.47053 -0.46951 -0.46404 -0.46156 Alpha occ. eigenvalues -- -0.46109 -0.45656 -0.45293 -0.45092 -0.44922 Alpha occ. eigenvalues -- -0.44598 -0.44229 -0.43916 -0.43008 -0.42419 Alpha occ. eigenvalues -- -0.41956 -0.41516 -0.40955 -0.40439 -0.40223 Alpha occ. eigenvalues -- -0.40125 -0.39967 -0.39397 -0.39308 -0.38643 Alpha occ. eigenvalues -- -0.38384 -0.38167 -0.37278 -0.37003 -0.36742 Alpha occ. eigenvalues -- -0.36147 -0.35846 -0.35766 -0.35271 -0.35068 Alpha occ. eigenvalues -- -0.34330 -0.34248 -0.33248 -0.32732 -0.31911 Alpha occ. eigenvalues -- -0.31704 -0.31504 -0.31253 -0.31156 -0.29412 Alpha occ. eigenvalues -- -0.28945 -0.28669 -0.28598 -0.28031 -0.27975 Alpha occ. eigenvalues -- -0.27571 -0.26841 -0.25639 -0.25364 -0.24485 Alpha occ. eigenvalues -- -0.24157 -0.22187 -0.19349 Alpha virt. eigenvalues -- -0.00979 -0.00584 0.01992 0.03548 0.05420 Alpha virt. eigenvalues -- 0.05841 0.06234 0.06736 0.08555 0.09461 Alpha virt. eigenvalues -- 0.10114 0.10529 0.10636 0.11057 0.11530 Alpha virt. eigenvalues -- 0.11548 0.12144 0.12311 0.12873 0.12979 Alpha virt. eigenvalues -- 0.13167 0.13739 0.14392 0.14940 0.15145 Alpha virt. eigenvalues -- 0.16085 0.16294 0.16692 0.16784 0.16984 Alpha virt. eigenvalues -- 0.17274 0.17838 0.17981 0.18097 0.18463 Alpha virt. eigenvalues -- 0.18586 0.18925 0.19271 0.19390 0.19701 Alpha virt. eigenvalues -- 0.20064 0.20520 0.21247 0.21823 0.22018 Alpha virt. eigenvalues -- 0.22457 0.22938 0.23133 0.23284 0.23755 Alpha virt. eigenvalues -- 0.23919 0.24239 0.24730 0.25011 0.25945 Alpha virt. eigenvalues -- 0.26389 0.26742 0.27024 0.28277 0.28527 Alpha virt. eigenvalues -- 0.28913 0.29285 0.29618 0.30664 0.30815 Alpha virt. eigenvalues -- 0.31295 0.31709 0.33310 0.34252 0.35356 Alpha virt. eigenvalues -- 0.35808 0.36661 0.37046 0.38035 0.38866 Alpha virt. eigenvalues -- 0.42040 0.42536 0.42910 0.44785 0.45959 Alpha virt. eigenvalues -- 0.47044 0.47099 0.48662 0.49887 0.49964 Alpha virt. eigenvalues -- 0.51286 0.51534 0.52642 0.55011 0.56253 Alpha virt. eigenvalues -- 0.57995 0.59060 0.62053 0.64649 0.65538 Alpha virt. eigenvalues -- 0.66531 0.66996 0.67512 0.68018 0.68313 Alpha virt. eigenvalues -- 0.70078 0.70516 0.71299 0.71473 0.72658 Alpha virt. eigenvalues -- 0.73173 0.73251 0.73664 0.73951 0.73993 Alpha virt. eigenvalues -- 0.75008 0.75384 0.75572 0.76183 0.76271 Alpha virt. eigenvalues -- 0.76618 0.77195 0.77370 0.77737 0.78573 Alpha virt. eigenvalues -- 0.79069 0.79939 0.80260 0.80638 0.81040 Alpha virt. eigenvalues -- 0.81688 0.82774 0.83780 0.84104 0.84409 Alpha virt. eigenvalues -- 0.84997 0.85404 0.86269 0.86536 0.86848 Alpha virt. eigenvalues -- 0.86933 0.87249 0.88217 0.88827 0.89273 Alpha virt. eigenvalues -- 0.90257 0.90630 0.91012 0.91590 0.91750 Alpha virt. eigenvalues -- 0.91796 0.92507 0.93174 0.93464 0.95095 Alpha virt. eigenvalues -- 0.95313 0.95924 0.97207 0.97551 0.98645 Alpha virt. eigenvalues -- 0.99676 0.99965 1.00241 1.01100 1.02194 Alpha virt. eigenvalues -- 1.02428 1.02866 1.03081 1.03644 1.04083 Alpha virt. eigenvalues -- 1.05002 1.06164 1.06461 1.06918 1.07603 Alpha virt. eigenvalues -- 1.07788 1.08023 1.08616 1.08933 1.08978 Alpha virt. eigenvalues -- 1.09640 1.11085 1.11368 1.11887 1.12621 Alpha virt. eigenvalues -- 1.13162 1.13550 1.13867 1.14571 1.15389 Alpha virt. eigenvalues -- 1.17538 1.18103 1.18256 1.19650 1.20413 Alpha virt. eigenvalues -- 1.22347 1.22692 1.23553 1.24073 1.26562 Alpha virt. eigenvalues -- 1.28362 1.28744 1.29907 1.30242 1.32184 Alpha virt. eigenvalues -- 1.32823 1.34789 1.35925 1.37914 1.38607 Alpha virt. eigenvalues -- 1.40242 1.41061 1.42454 1.42905 1.43916 Alpha virt. eigenvalues -- 1.46384 1.46836 1.47909 1.48111 1.50467 Alpha virt. eigenvalues -- 1.51068 1.51797 1.52673 1.53527 1.53727 Alpha virt. eigenvalues -- 1.54297 1.54693 1.56022 1.57094 1.57412 Alpha virt. eigenvalues -- 1.58379 1.59549 1.59827 1.60277 1.60736 Alpha virt. eigenvalues -- 1.61688 1.61983 1.62658 1.62714 1.63114 Alpha virt. eigenvalues -- 1.63227 1.64045 1.64472 1.65322 1.66617 Alpha virt. eigenvalues -- 1.67022 1.67200 1.68130 1.68461 1.69533 Alpha virt. eigenvalues -- 1.70517 1.71207 1.72318 1.72707 1.73397 Alpha virt. eigenvalues -- 1.74206 1.75321 1.77394 1.77961 1.79639 Alpha virt. eigenvalues -- 1.80219 1.81415 1.82841 1.84098 1.84445 Alpha virt. eigenvalues -- 1.87806 1.88195 1.90265 1.92050 1.93291 Alpha virt. eigenvalues -- 1.93669 1.93846 1.97804 1.98901 1.99796 Alpha virt. eigenvalues -- 2.00544 2.00894 2.01231 2.03059 2.03454 Alpha virt. eigenvalues -- 2.03761 2.05141 2.06040 2.06386 2.06585 Alpha virt. eigenvalues -- 2.08229 2.09246 2.09478 2.11406 2.12504 Alpha virt. eigenvalues -- 2.12712 2.12846 2.13552 2.14366 2.14561 Alpha virt. eigenvalues -- 2.16009 2.16132 2.17474 2.18018 2.18203 Alpha virt. eigenvalues -- 2.19764 2.21052 2.21278 2.22243 2.22275 Alpha virt. eigenvalues -- 2.23436 2.24464 2.24758 2.25793 2.26650 Alpha virt. eigenvalues -- 2.27129 2.27933 2.30203 2.30969 2.31794 Alpha virt. eigenvalues -- 2.32867 2.38011 2.38772 2.38921 2.39868 Alpha virt. eigenvalues -- 2.40761 2.41305 2.41601 2.42220 2.42950 Alpha virt. eigenvalues -- 2.43210 2.43921 2.45298 2.46766 2.49099 Alpha virt. eigenvalues -- 2.49560 2.50266 2.50336 2.51640 2.53030 Alpha virt. eigenvalues -- 2.53649 2.55167 2.56203 2.59351 2.60584 Alpha virt. eigenvalues -- 2.60707 2.62591 2.63208 2.63400 2.64144 Alpha virt. eigenvalues -- 2.65465 2.65707 2.67090 2.68516 2.69827 Alpha virt. eigenvalues -- 2.70002 2.70830 2.73510 2.74242 2.74295 Alpha virt. eigenvalues -- 2.75006 2.75457 2.76314 2.77641 2.79297 Alpha virt. eigenvalues -- 2.79816 2.80316 2.81172 2.81745 2.82230 Alpha virt. eigenvalues -- 2.84245 2.85467 2.86585 2.87713 2.88894 Alpha virt. eigenvalues -- 2.89818 2.91002 2.92515 2.92634 3.00534 Alpha virt. eigenvalues -- 3.00711 3.04340 3.12443 3.15713 3.18264 Alpha virt. eigenvalues -- 3.20531 3.23571 3.27258 3.27899 3.31470 Alpha virt. eigenvalues -- 3.33549 3.36066 3.36824 3.41172 3.43142 Alpha virt. eigenvalues -- 3.55420 3.61326 3.68705 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C 0.280069 2 C 0.367506 3 C -0.349711 4 C -0.188590 5 C 0.184331 6 C 0.293793 7 C -0.030271 8 C -0.057893 9 C 0.146769 10 C 0.610837 11 C 0.675172 12 C 0.071378 13 C 0.024529 14 C -0.007581 15 C 0.085536 16 C 0.024123 17 C 0.001326 18 C 0.343507 19 C 0.335645 20 C -0.212598 21 C 0.646743 22 N -0.610496 23 N -0.599919 24 N -0.642867 25 N -0.636692 26 N -0.610358 27 N -0.838098 28 N -0.835271 29 O -0.468472 30 O -0.481980 31 O -0.476344 32 O -0.470313 33 O -0.475824 34 O -0.482640 35 O -0.546960 36 O -0.511237 37 O -0.514655 38 O -0.525833 39 O -0.519034 40 O -0.574201 41 O -0.546071 42 O -0.635749 43 P 1.300177 44 P 1.233376 45 H 0.173914 46 H 0.213721 47 H 0.175185 48 H 0.155757 49 H 0.146311 50 H 0.171953 51 H 0.195442 52 H 0.204837 53 H 0.190001 54 H 0.196388 55 H 0.191871 56 H 0.209260 57 H 0.205570 58 H 0.180380 59 H 0.175494 60 H 0.195672 61 H 0.174479 62 H 0.234131 63 H 0.180168 64 H 0.247117 65 H 0.254566 66 H 0.239779 67 H 0.226480 68 H 0.274598 69 H 0.276331 70 H 0.259878 71 H 0.268394 72 H 0.305053 73 H 0.302109 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.453983 2 C 0.581227 3 C -0.018769 4 C -0.042279 5 C 0.356284 6 C 0.489235 7 C 0.364567 8 C 0.330366 9 C 0.146769 10 C 0.610837 11 C 0.675172 12 C 0.280637 13 C 0.230099 14 C 0.172799 15 C 0.261030 16 C 0.219795 17 C 0.175805 18 C 0.577638 19 C 0.515813 20 C -0.212598 21 C 0.646743 22 N -0.108813 23 N -0.133659 24 N -0.642867 25 N -0.636692 26 N -0.610358 27 N -0.838098 28 N -0.835271 29 O -0.193874 30 O -0.205649 31 O -0.216465 32 O -0.201919 33 O -0.170771 34 O -0.180531 35 O -0.546960 36 O -0.511237 37 O -0.514655 38 O -0.525833 39 O -0.519034 40 O -0.574201 41 O -0.546071 42 O -0.635749 43 P 1.300177 44 P 1.233376 45 H 0.000000 46 H 0.000000 47 H 0.000000 48 H 0.000000 49 H 0.000000 50 H 0.000000 51 H 0.000000 52 H 0.000000 53 H 0.000000 54 H 0.000000 55 H 0.000000 56 H 0.000000 57 H 0.000000 58 H 0.000000 59 H 0.000000 60 H 0.000000 61 H 0.000000 62 H 0.000000 63 H 0.000000 64 H 0.000000 65 H 0.000000 66 H 0.000000 67 H 0.000000 68 H 0.000000 69 H 0.000000 70 H 0.000000 71 H 0.000000 72 H 0.000000 73 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 39252.0870 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2683 Y= -2.5681 Z= -4.8974 Tot= 5.5363 1\1\GINC-CHAROLAIS\SP\RPBE1PBE\3-21G**\C21H29N7O14P2\MILO\22-Dec-2006\ 0\\#T PBE1PBE/3-21G** GUESS=READ GEOM=CHECKPOINT NMR\\NADH_3306\\0,1\C ,0,-5.9933740833,-4.1901547295,-2.8186334726\C,0,-2.4656732725,-2.4031 333557,-0.9818307644\C,0,0.6754244296,7.3409368166,4.0189218118\C,0,0. 9023413012,6.8951424915,2.5922648062\C,0,1.1114104074,5.6199835164,2.2 436942495\C,0,1.0081246193,4.9028694953,4.5096685183\C,0,1.1932467833, -2.6187338963,-2.6147462735\C,0,2.4498009099,2.3528624735,-0.543117524 1\C,0,-4.5386237015,-2.4252580971,-1.4524398359\C,0,-5.9235199504,-2.2 208409966,-1.6209886675\C,0,-4.0126004831,-3.5774460658,-2.0446921203\ C,0,0.4413123746,-3.9219051826,-2.7838781498\C,0,1.685717901,2.1477918 764,0.7470161201\C,0,-0.5004335084,-3.9334750928,-3.9968683033\C,0,0.1 950801822,2.5211748044,0.6405626121\C,0,-1.589484385,-4.9247017288,-3. 5356349022\C,0,-0.1613435862,2.6498135817,2.1345756616\C,0,-1.68066253 42,-4.6053896056,-2.0375288585\C,0,1.1644037402,3.1882690696,2.7648036 593\C,0,0.7931480589,6.1574673198,4.9654361779\C,0,0.6904620416,6.3052 001987,6.4378723797\N,0,-6.5543947151,-1.120898313,-1.1337615319\N,0,0 .4743224035,7.5887477367,6.8943390171\N,0,-6.6392442566,-3.129744337,- 2.3079450068\N,0,-4.6942186406,-4.4974497578,-2.7444987556\N,0,-3.5605 740259,-1.7053222956,-0.7929498561\N,0,-2.6601090376,-3.5447917779,-1. 751539479\N,0,1.1565416619,4.5776745456,3.1810340015\O,0,0.2096972474, -4.3921575391,-5.1423045278\O,0,-0.580832489,1.646324467,-0.1212387346 \O,0,-1.1017891205,-6.2459961598,-3.6639069436\O,0,-0.4381003256,1.331 4403945,2.5857773895\O,0,2.1792228076,-2.8137181635,1.0548255512\O,0,5 .2790982559,-0.2036173859,-1.2662454637\O,0,0.8116966434,5.3680274912, 7.2270342468\O,0,0.6248020075,-1.0716845509,-0.0430301104\O,0,2.978426 8336,0.0466197782,-2.5577138726\O,0,-0.3957679813,-4.1591138406,-1.641 8853424\O,0,2.1856482847,3.0000667649,1.7829712121\O,0,2.0822691832,-2 .728348841,-1.4713920883\O,0,3.6877535661,1.5829360101,-0.5668031961\O ,0,3.2414857293,-0.9077741714,-0.1334533721\P,0,1.8855000694,-1.830062 3123,-0.1683619459\P,0,3.7153886265,0.1540208117,-1.2803529974\H,0,-6. 6165854699,-4.8945835827,-3.3660565393\H,0,-1.4882279594,-2.1468385641 ,-0.5964218503\H,0,1.4030532587,8.1262922865,4.2866129299\H,0,-0.31425 96798,7.8288369468,4.1070515259\H,0,0.9153619345,7.6513652922,1.812808 5302\H,0,1.3087143559,5.3191039145,1.2228172382\H,0,1.0868731351,4.088 5939896,5.2229894146\H,0,1.8251786282,-2.4212332388,-3.4830442623\H,0, 0.5090328919,-1.780514524,-2.4676736393\H,0,2.7525560052,3.3965208106, -0.6519174863\H,0,1.824837837,2.0558808075,-1.3904323682\H,0,1.1535776 766,-4.7507113421,-2.8794493024\H,0,1.7577191964,1.0969713226,1.053763 9267\H,0,-0.9288790029,-2.9371165665,-4.1680704808\H,0,0.1030660183,3. 5083876292,0.1698589048\H,0,-2.5542008972,-4.7984955355,-4.0398101982\ H,0,-1.0029375911,3.327115788,2.3214715585\H,0,-1.9431472294,-5.499589 6686,-1.4649766977\H,0,1.3874066568,2.5945065552,3.660290905\H,0,-7.56 38454404,-1.1274923103,-1.1229154307\H,0,-6.0669203154,-0.5428192213,- 0.4650534955\H,0,0.2558662064,7.6705719076,7.8778275086\H,0,0.11672704 27,8.3095127827,6.2852626636\H,0,-0.2742904328,-4.1109677465,-5.934490 8497\H,0,-0.4753161548,0.7468832933,0.2415584375\H,0,-0.5316203971,-6. 2419688267,-4.4545286616\H,0,-0.8259920993,1.377236025,3.4723910933\H, 0,2.9791504731,-3.3534575145,0.935806891\H,0,5.7600785816,0.2842498039 ,-1.9555155725\\Version=IA64L-G03RevC.02\State=1-A\HF=-2918.8184415\RM SD=3.528e-09\Dipole=0.701729,0.9408203,-1.8348971\PG=C01 [X(C21H29N7O1 4P2)]\\@ ON THE SURVIVAL OF THE FITTEST - "STRONG REPRESENTATIVES FROM EACH PAST ERA THRIVE TODAY, SUCH AS PROGRAMMING IN THE THIRTY YEAR OLD LANGUAGE KNOWN AS FORTRAN, AND EVEN IN THE ANCIENT SCRIPT KNOWN AS DIRECT MACHINE CODE. SOME PEOPLE MIGHT LOOK ON SUCH RELICS AS LIVING FOSSILS; OTHERS WOULD POINT OUT THAT EVEN A VERY OLD SPECIES MIGHT STILL BE FILLING A PARTICULAR ECOLOGICAL NICHE." -- ALAN KAY, SCI.AM. SEPTEMBER 1984 Job cpu time: 0 days 0 hours 7 minutes 56.6 seconds. File lengths (MBytes): RWF= 188 Int= 0 D2E= 0 Chk= 56 Scr= 1 Normal termination of Gaussian 03 at Fri Dec 22 14:51:25 2006.