Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-5066/610743/Gau-11050.inp" -scrdir="/scratch/webmo-5066/610743/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 11051. Copyright (c) 1988-2017, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), 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 16, Revision B.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016. ****************************************** Gaussian 16: ES64L-G16RevB.01 20-Dec-2017 14-Apr-2019 ****************************************** -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------ C42H30 ------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 1 B5 2 A4 3 D3 0 C 6 B6 1 A5 2 D4 0 C 7 B7 6 A6 1 D5 0 C 8 B8 7 A7 6 D6 0 C 9 B9 8 A8 7 D7 0 C 10 B10 9 A9 8 D8 0 C 7 B11 8 A10 9 D9 0 H 12 B12 7 A11 8 D10 0 H 11 B13 12 A12 7 D11 0 H 10 B14 9 A13 8 D12 0 H 9 B15 8 A14 7 D13 0 H 8 B16 9 A15 10 D14 0 C 5 B17 4 A16 3 D15 0 C 18 B18 5 A17 4 D16 0 C 19 B19 18 A18 5 D17 0 C 20 B20 19 A19 18 D18 0 C 21 B21 20 A20 19 D19 0 C 18 B22 19 A21 20 D20 0 H 23 B23 18 A22 19 D21 0 H 22 B24 23 A23 18 D22 0 H 21 B25 22 A24 23 D23 0 H 20 B26 19 A25 18 D24 0 H 19 B27 18 A26 23 D25 0 C 4 B28 3 A27 2 D26 0 C 29 B29 4 A28 3 D27 0 C 30 B30 29 A29 4 D28 0 C 31 B31 30 A30 29 D29 0 C 32 B32 31 A31 30 D30 0 C 29 B33 30 A32 31 D31 0 H 34 B34 29 A33 30 D32 0 H 33 B35 32 A34 31 D33 0 H 32 B36 31 A35 30 D34 0 H 31 B37 30 A36 29 D35 0 H 30 B38 29 A37 34 D36 0 C 3 B39 2 A38 1 D37 0 C 40 B40 3 A39 2 D38 0 C 41 B41 40 A40 3 D39 0 C 42 B42 41 A41 40 D40 0 C 43 B43 42 A42 41 D41 0 C 44 B44 43 A43 42 D42 0 H 45 B45 44 A44 43 D43 0 H 44 B46 43 A45 42 D44 0 H 43 B47 42 A46 41 D45 0 H 42 B48 41 A47 40 D46 0 H 41 B49 42 A48 43 D47 0 C 2 B50 1 A49 6 D48 0 C 51 B51 2 A50 1 D49 0 C 52 B52 51 A51 2 D50 0 C 53 B53 52 A52 51 D51 0 C 54 B54 53 A53 52 D52 0 C 55 B55 54 A54 53 D53 0 H 56 B56 55 A55 54 D54 0 H 55 B57 54 A56 53 D55 0 H 54 B58 55 A57 56 D56 0 H 53 B59 54 A58 55 D57 0 H 52 B60 53 A59 54 D58 0 C 1 B61 2 A60 3 D59 0 C 62 B62 1 A61 2 D60 0 C 63 B63 62 A62 1 D61 0 C 64 B64 63 A63 62 D62 0 C 65 B65 64 A64 63 D63 0 C 62 B66 63 A65 64 D64 0 H 67 B67 62 A66 63 D65 0 H 66 B68 67 A67 62 D66 0 H 65 B69 64 A68 63 D67 0 H 64 B70 63 A69 62 D68 0 H 63 B71 64 A70 65 D69 0 Variables: B1 1.35868 B2 1.36001 B3 1.35544 B4 1.3581 B5 1.35976 B6 1.36023 B7 1.351 B8 1.34196 B9 1.33945 B10 1.34002 B11 1.34945 B12 1.10205 B13 1.10376 B14 1.10368 B15 1.10431 B16 1.10263 B17 1.35263 B18 1.3466 B19 1.34205 B20 1.34149 B21 1.34151 B22 1.34762 B23 1.10492 B24 1.10403 B25 1.10312 B26 1.10349 B27 1.10415 B28 1.35881 B29 1.34734 B30 1.34229 B31 1.34 B32 1.33955 B33 1.35151 B34 1.10429 B35 1.10369 B36 1.10384 B37 1.10357 B38 1.09943 B39 1.36407 B40 1.35238 B41 1.3424 B42 1.3397 B43 1.33915 B44 1.34243 B45 1.10191 B46 1.10391 B47 1.10315 B48 1.10381 B49 1.10354 B50 1.37428 B51 1.35883 B52 1.34286 B53 1.33613 B54 1.33688 B55 1.34384 B56 1.09095 B57 1.10472 B58 1.10375 B59 1.10482 B60 1.10048 B61 1.35169 B62 1.35066 B63 1.34234 B64 1.34083 B65 1.34083 B66 1.34829 B67 1.10376 B68 1.10366 B69 1.10358 B70 1.10386 B71 1.10515 A1 115.83067 A2 119.47949 A3 120.64141 A4 119.46245 A5 121.52121 A6 121.03185 A7 122.4427 A8 120.00191 A9 119.00911 A10 116.09607 A11 121.00373 A12 120.10831 A13 120.46053 A14 120.11791 A15 116.09586 A16 118.10725 A17 121.55126 A18 120.66786 A19 120.1195 A20 119.82064 A21 118.61953 A22 120.30993 A23 120.12455 A24 120.09312 A25 119.86698 A26 120.4783 A27 120.1188 A28 124.99202 A29 122.09675 A30 120.12369 A31 119.16431 A32 116.44284 A33 121.13514 A34 119.9639 A35 120.39538 A36 120.06301 A37 121.08482 A38 119.77329 A39 120.77259 A40 122.4894 A41 120.18483 A42 118.86973 A43 120.20134 A44 115.67801 A45 119.73965 A46 120.5423 A47 120.11456 A48 116.13687 A49 124.13386 A50 119.28818 A51 125.55992 A52 119.94988 A53 117.35869 A54 120.63496 A55 110.77433 A56 118.87845 A57 121.32358 A58 119.47623 A59 111.82105 A60 121.57979 A61 118.14761 A62 121.14746 A63 120.03095 A64 119.63132 A65 117.92109 A66 120.95654 A67 119.97174 A68 120.25012 A69 120.03094 A70 118.21966 D1 -23.77697 D2 -0.56982 D3 26.72074 D4 -178.56007 D5 45.88234 D6 178.72469 D7 -0.47649 D8 -0.0389 D9 0.84114 D10 -177.62824 D11 -179.09132 D12 -179.61301 D13 -179.10299 D14 176.14188 D15 174.10183 D16 -86.44583 D17 178.6704 D18 0.22953 D19 0.31254 D20 -0.9492 D21 -179.0982 D22 179.10441 D23 179.74527 D24 -179.1517 D25 -179.4952 D26 163.5834 D27 135.3879 D28 176.70397 D29 0.48738 D30 0.06606 D31 -0.71242 D32 177.33334 D33 -179.27104 D34 179.90202 D35 179.44211 D36 175.89796 D37 154.78688 D38 -32.52516 D39 -179.90119 D40 -0.1419 D41 -0.17758 D42 0.24118 D43 -176.29619 D44 -178.48536 D45 -179.70788 D46 179.37684 D47 -177.89475 D48 -145.62286 D49 149.5323 D50 -179.20486 D51 2.271 D52 2.63856 D53 -2.1104 D54 177.50569 D55 176.56294 D56 -178.47316 D57 -175.12417 D58 -173.79769 D59 -157.51344 D60 56.97424 D61 175.65059 D62 0.40629 D63 -0.57528 D64 0.60185 D65 -179.67478 D66 -178.95002 D67 179.9783 D68 -178.96186 D69 178.05544 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3587 estimate D2E/DX2 ! ! R2 R(1,6) 1.3598 estimate D2E/DX2 ! ! R3 R(1,62) 1.3517 estimate D2E/DX2 ! ! R4 R(2,3) 1.36 estimate D2E/DX2 ! ! R5 R(2,51) 1.3743 estimate D2E/DX2 ! ! R6 R(3,4) 1.3554 estimate D2E/DX2 ! ! R7 R(3,40) 1.3641 estimate D2E/DX2 ! ! R8 R(4,5) 1.3581 estimate D2E/DX2 ! ! R9 R(4,29) 1.3588 estimate D2E/DX2 ! ! R10 R(5,6) 1.3584 estimate D2E/DX2 ! ! R11 R(5,18) 1.3526 estimate D2E/DX2 ! ! R12 R(6,7) 1.3602 estimate D2E/DX2 ! ! R13 R(7,8) 1.351 estimate D2E/DX2 ! ! R14 R(7,12) 1.3495 estimate D2E/DX2 ! ! R15 R(8,9) 1.342 estimate D2E/DX2 ! ! R16 R(8,17) 1.1026 estimate D2E/DX2 ! ! R17 R(9,10) 1.3395 estimate D2E/DX2 ! ! R18 R(9,16) 1.1043 estimate D2E/DX2 ! ! R19 R(10,11) 1.34 estimate D2E/DX2 ! ! R20 R(10,15) 1.1037 estimate D2E/DX2 ! ! R21 R(11,12) 1.3425 estimate D2E/DX2 ! ! R22 R(11,14) 1.1038 estimate D2E/DX2 ! ! R23 R(12,13) 1.1021 estimate D2E/DX2 ! ! R24 R(18,19) 1.3466 estimate D2E/DX2 ! ! R25 R(18,23) 1.3476 estimate D2E/DX2 ! ! R26 R(19,20) 1.3421 estimate D2E/DX2 ! ! R27 R(19,28) 1.1041 estimate D2E/DX2 ! ! R28 R(20,21) 1.3415 estimate D2E/DX2 ! ! R29 R(20,27) 1.1035 estimate D2E/DX2 ! ! R30 R(21,22) 1.3415 estimate D2E/DX2 ! ! R31 R(21,26) 1.1031 estimate D2E/DX2 ! ! R32 R(22,23) 1.342 estimate D2E/DX2 ! ! R33 R(22,25) 1.104 estimate D2E/DX2 ! ! R34 R(23,24) 1.1049 estimate D2E/DX2 ! ! R35 R(29,30) 1.3473 estimate D2E/DX2 ! ! R36 R(29,34) 1.3515 estimate D2E/DX2 ! ! R37 R(30,31) 1.3423 estimate D2E/DX2 ! ! R38 R(30,39) 1.0994 estimate D2E/DX2 ! ! R39 R(31,32) 1.34 estimate D2E/DX2 ! ! R40 R(31,38) 1.1036 estimate D2E/DX2 ! ! R41 R(32,33) 1.3395 estimate D2E/DX2 ! ! R42 R(32,37) 1.1038 estimate D2E/DX2 ! ! R43 R(33,34) 1.3414 estimate D2E/DX2 ! ! R44 R(33,36) 1.1037 estimate D2E/DX2 ! ! R45 R(34,35) 1.1043 estimate D2E/DX2 ! ! R46 R(40,41) 1.3524 estimate D2E/DX2 ! ! R47 R(40,45) 1.351 estimate D2E/DX2 ! ! R48 R(41,42) 1.3424 estimate D2E/DX2 ! ! R49 R(41,50) 1.1035 estimate D2E/DX2 ! ! R50 R(42,43) 1.3397 estimate D2E/DX2 ! ! R51 R(42,49) 1.1038 estimate D2E/DX2 ! ! R52 R(43,44) 1.3392 estimate D2E/DX2 ! ! R53 R(43,48) 1.1032 estimate D2E/DX2 ! ! R54 R(44,45) 1.3424 estimate D2E/DX2 ! ! R55 R(44,47) 1.1039 estimate D2E/DX2 ! ! R56 R(45,46) 1.1019 estimate D2E/DX2 ! ! R57 R(51,52) 1.3588 estimate D2E/DX2 ! ! R58 R(51,56) 1.3532 estimate D2E/DX2 ! ! R59 R(52,53) 1.3429 estimate D2E/DX2 ! ! R60 R(52,61) 1.1005 estimate D2E/DX2 ! ! R61 R(53,54) 1.3361 estimate D2E/DX2 ! ! R62 R(53,60) 1.1048 estimate D2E/DX2 ! ! R63 R(54,55) 1.3369 estimate D2E/DX2 ! ! R64 R(54,59) 1.1038 estimate D2E/DX2 ! ! R65 R(55,56) 1.3438 estimate D2E/DX2 ! ! R66 R(55,58) 1.1047 estimate D2E/DX2 ! ! R67 R(56,57) 1.0909 estimate D2E/DX2 ! ! R68 R(62,63) 1.3507 estimate D2E/DX2 ! ! R69 R(62,67) 1.3483 estimate D2E/DX2 ! ! R70 R(63,64) 1.3423 estimate D2E/DX2 ! ! R71 R(63,72) 1.1051 estimate D2E/DX2 ! ! R72 R(64,65) 1.3408 estimate D2E/DX2 ! ! R73 R(64,71) 1.1039 estimate D2E/DX2 ! ! R74 R(65,66) 1.3408 estimate D2E/DX2 ! ! R75 R(65,70) 1.1036 estimate D2E/DX2 ! ! R76 R(66,67) 1.342 estimate D2E/DX2 ! ! R77 R(66,69) 1.1037 estimate D2E/DX2 ! ! R78 R(67,68) 1.1038 estimate D2E/DX2 ! ! A1 A(2,1,6) 119.4625 estimate D2E/DX2 ! ! A2 A(2,1,62) 121.5798 estimate D2E/DX2 ! ! A3 A(6,1,62) 118.8253 estimate D2E/DX2 ! ! A4 A(1,2,3) 115.8307 estimate D2E/DX2 ! ! A5 A(1,2,51) 124.1339 estimate D2E/DX2 ! ! A6 A(3,2,51) 119.5968 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.4795 estimate D2E/DX2 ! ! A8 A(2,3,40) 119.7733 estimate D2E/DX2 ! ! A9 A(4,3,40) 120.7314 estimate D2E/DX2 ! ! A10 A(3,4,5) 120.6414 estimate D2E/DX2 ! ! A11 A(3,4,29) 120.1188 estimate D2E/DX2 ! ! A12 A(5,4,29) 117.3989 estimate D2E/DX2 ! ! A13 A(4,5,6) 115.7627 estimate D2E/DX2 ! ! A14 A(4,5,18) 118.1073 estimate D2E/DX2 ! ! A15 A(6,5,18) 119.853 estimate D2E/DX2 ! ! A16 A(1,6,5) 120.3636 estimate D2E/DX2 ! ! A17 A(1,6,7) 121.5212 estimate D2E/DX2 ! ! A18 A(5,6,7) 117.7779 estimate D2E/DX2 ! ! A19 A(6,7,8) 121.0318 estimate D2E/DX2 ! ! A20 A(6,7,12) 122.8363 estimate D2E/DX2 ! ! A21 A(8,7,12) 116.0961 estimate D2E/DX2 ! ! A22 A(7,8,9) 122.4427 estimate D2E/DX2 ! ! A23 A(7,8,17) 121.3728 estimate D2E/DX2 ! ! A24 A(9,8,17) 116.0959 estimate D2E/DX2 ! ! A25 A(8,9,10) 120.0019 estimate D2E/DX2 ! ! A26 A(8,9,16) 120.1179 estimate D2E/DX2 ! ! A27 A(10,9,16) 119.866 estimate D2E/DX2 ! ! A28 A(9,10,11) 119.0091 estimate D2E/DX2 ! ! A29 A(9,10,15) 120.4605 estimate D2E/DX2 ! ! A30 A(11,10,15) 120.529 estimate D2E/DX2 ! ! A31 A(10,11,12) 120.2413 estimate D2E/DX2 ! ! A32 A(10,11,14) 119.6473 estimate D2E/DX2 ! ! A33 A(12,11,14) 120.1083 estimate D2E/DX2 ! ! A34 A(7,12,11) 122.2039 estimate D2E/DX2 ! ! A35 A(7,12,13) 121.0037 estimate D2E/DX2 ! ! A36 A(11,12,13) 116.724 estimate D2E/DX2 ! ! A37 A(5,18,19) 121.5513 estimate D2E/DX2 ! ! A38 A(5,18,23) 119.8281 estimate D2E/DX2 ! ! A39 A(19,18,23) 118.6195 estimate D2E/DX2 ! ! A40 A(18,19,20) 120.6679 estimate D2E/DX2 ! ! A41 A(18,19,28) 120.4783 estimate D2E/DX2 ! ! A42 A(20,19,28) 118.8382 estimate D2E/DX2 ! ! A43 A(19,20,21) 120.1195 estimate D2E/DX2 ! ! A44 A(19,20,27) 119.867 estimate D2E/DX2 ! ! A45 A(21,20,27) 120.0106 estimate D2E/DX2 ! ! A46 A(20,21,22) 119.8206 estimate D2E/DX2 ! ! A47 A(20,21,26) 120.0861 estimate D2E/DX2 ! ! A48 A(22,21,26) 120.0931 estimate D2E/DX2 ! ! A49 A(21,22,23) 119.8637 estimate D2E/DX2 ! ! A50 A(21,22,25) 120.0112 estimate D2E/DX2 ! ! A51 A(23,22,25) 120.1246 estimate D2E/DX2 ! ! A52 A(18,23,22) 120.8995 estimate D2E/DX2 ! ! A53 A(18,23,24) 120.3099 estimate D2E/DX2 ! ! A54 A(22,23,24) 118.7901 estimate D2E/DX2 ! ! A55 A(4,29,30) 124.992 estimate D2E/DX2 ! ! A56 A(4,29,34) 118.5165 estimate D2E/DX2 ! ! A57 A(30,29,34) 116.4428 estimate D2E/DX2 ! ! A58 A(29,30,31) 122.0968 estimate D2E/DX2 ! ! A59 A(29,30,39) 121.0848 estimate D2E/DX2 ! ! A60 A(31,30,39) 116.737 estimate D2E/DX2 ! ! A61 A(30,31,32) 120.1237 estimate D2E/DX2 ! ! A62 A(30,31,38) 120.063 estimate D2E/DX2 ! ! A63 A(32,31,38) 119.8051 estimate D2E/DX2 ! ! A64 A(31,32,33) 119.1643 estimate D2E/DX2 ! ! A65 A(31,32,37) 120.3954 estimate D2E/DX2 ! ! A66 A(33,32,37) 120.4401 estimate D2E/DX2 ! ! A67 A(32,33,34) 120.0084 estimate D2E/DX2 ! ! A68 A(32,33,36) 119.9639 estimate D2E/DX2 ! ! A69 A(34,33,36) 120.0188 estimate D2E/DX2 ! ! A70 A(29,34,33) 122.1602 estimate D2E/DX2 ! ! A71 A(29,34,35) 121.1351 estimate D2E/DX2 ! ! A72 A(33,34,35) 116.6373 estimate D2E/DX2 ! ! A73 A(3,40,41) 120.7726 estimate D2E/DX2 ! ! A74 A(3,40,45) 123.4961 estimate D2E/DX2 ! ! A75 A(41,40,45) 115.7307 estimate D2E/DX2 ! ! A76 A(40,41,42) 122.4894 estimate D2E/DX2 ! ! A77 A(40,41,50) 121.3347 estimate D2E/DX2 ! ! A78 A(42,41,50) 116.1369 estimate D2E/DX2 ! ! A79 A(41,42,43) 120.1848 estimate D2E/DX2 ! ! A80 A(41,42,49) 120.1146 estimate D2E/DX2 ! ! A81 A(43,42,49) 119.6989 estimate D2E/DX2 ! ! A82 A(42,43,44) 118.8697 estimate D2E/DX2 ! ! A83 A(42,43,48) 120.5423 estimate D2E/DX2 ! ! A84 A(44,43,48) 120.5863 estimate D2E/DX2 ! ! A85 A(43,44,45) 120.2013 estimate D2E/DX2 ! ! A86 A(43,44,47) 119.7396 estimate D2E/DX2 ! ! A87 A(45,44,47) 120.0467 estimate D2E/DX2 ! ! A88 A(40,45,44) 122.5227 estimate D2E/DX2 ! ! A89 A(40,45,46) 121.6929 estimate D2E/DX2 ! ! A90 A(44,45,46) 115.678 estimate D2E/DX2 ! ! A91 A(2,51,52) 119.2882 estimate D2E/DX2 ! ! A92 A(2,51,56) 129.0626 estimate D2E/DX2 ! ! A93 A(52,51,56) 111.0973 estimate D2E/DX2 ! ! A94 A(51,52,53) 125.5599 estimate D2E/DX2 ! ! A95 A(51,52,61) 122.4982 estimate D2E/DX2 ! ! A96 A(53,52,61) 111.821 estimate D2E/DX2 ! ! A97 A(52,53,54) 119.9499 estimate D2E/DX2 ! ! A98 A(52,53,60) 120.5356 estimate D2E/DX2 ! ! A99 A(54,53,60) 119.4762 estimate D2E/DX2 ! ! A100 A(53,54,55) 117.3587 estimate D2E/DX2 ! ! A101 A(53,54,59) 121.2153 estimate D2E/DX2 ! ! A102 A(55,54,59) 121.3236 estimate D2E/DX2 ! ! A103 A(54,55,56) 120.635 estimate D2E/DX2 ! ! A104 A(54,55,58) 118.8784 estimate D2E/DX2 ! ! A105 A(56,55,58) 120.4732 estimate D2E/DX2 ! ! A106 A(51,56,55) 124.9302 estimate D2E/DX2 ! ! A107 A(51,56,57) 124.2884 estimate D2E/DX2 ! ! A108 A(55,56,57) 110.7743 estimate D2E/DX2 ! ! A109 A(1,62,63) 118.1476 estimate D2E/DX2 ! ! A110 A(1,62,67) 123.7308 estimate D2E/DX2 ! ! A111 A(63,62,67) 117.9211 estimate D2E/DX2 ! ! A112 A(62,63,64) 121.1475 estimate D2E/DX2 ! ! A113 A(62,63,72) 120.5906 estimate D2E/DX2 ! ! A114 A(64,63,72) 118.2197 estimate D2E/DX2 ! ! A115 A(63,64,65) 120.031 estimate D2E/DX2 ! ! A116 A(63,64,71) 120.0309 estimate D2E/DX2 ! ! A117 A(65,64,71) 119.9351 estimate D2E/DX2 ! ! A118 A(64,65,66) 119.6313 estimate D2E/DX2 ! ! A119 A(64,65,70) 120.2501 estimate D2E/DX2 ! ! A120 A(66,65,70) 120.1162 estimate D2E/DX2 ! ! A121 A(65,66,67) 120.0958 estimate D2E/DX2 ! ! A122 A(65,66,69) 119.9319 estimate D2E/DX2 ! ! A123 A(67,66,69) 119.9717 estimate D2E/DX2 ! ! A124 A(62,67,66) 121.1566 estimate D2E/DX2 ! ! A125 A(62,67,68) 120.9565 estimate D2E/DX2 ! ! A126 A(66,67,68) 117.8636 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 26.7207 estimate D2E/DX2 ! ! D2 D(6,1,2,51) -145.6229 estimate D2E/DX2 ! ! D3 D(62,1,2,3) -157.5134 estimate D2E/DX2 ! ! D4 D(62,1,2,51) 30.143 estimate D2E/DX2 ! ! D5 D(2,1,6,5) -5.3772 estimate D2E/DX2 ! ! D6 D(2,1,6,7) -178.5601 estimate D2E/DX2 ! ! D7 D(62,1,6,5) 178.7399 estimate D2E/DX2 ! ! D8 D(62,1,6,7) 5.557 estimate D2E/DX2 ! ! D9 D(2,1,62,63) 56.9742 estimate D2E/DX2 ! ! D10 D(2,1,62,67) -128.2871 estimate D2E/DX2 ! ! D11 D(6,1,62,63) -127.2337 estimate D2E/DX2 ! ! D12 D(6,1,62,67) 47.505 estimate D2E/DX2 ! ! D13 D(1,2,3,4) -23.777 estimate D2E/DX2 ! ! D14 D(1,2,3,40) 154.7869 estimate D2E/DX2 ! ! D15 D(51,2,3,4) 148.9367 estimate D2E/DX2 ! ! D16 D(51,2,3,40) -32.4995 estimate D2E/DX2 ! ! D17 D(1,2,51,52) 149.5323 estimate D2E/DX2 ! ! D18 D(1,2,51,56) -21.1316 estimate D2E/DX2 ! ! D19 D(3,2,51,52) -22.5405 estimate D2E/DX2 ! ! D20 D(3,2,51,56) 166.7956 estimate D2E/DX2 ! ! D21 D(2,3,4,5) -0.5698 estimate D2E/DX2 ! ! D22 D(2,3,4,29) 163.5834 estimate D2E/DX2 ! ! D23 D(40,3,4,5) -179.1196 estimate D2E/DX2 ! ! D24 D(40,3,4,29) -14.9664 estimate D2E/DX2 ! ! D25 D(2,3,40,41) -32.5252 estimate D2E/DX2 ! ! D26 D(2,3,40,45) 147.1753 estimate D2E/DX2 ! ! D27 D(4,3,40,41) 146.0204 estimate D2E/DX2 ! ! D28 D(4,3,40,45) -34.2792 estimate D2E/DX2 ! ! D29 D(3,4,5,6) 21.9258 estimate D2E/DX2 ! ! D30 D(3,4,5,18) 174.1018 estimate D2E/DX2 ! ! D31 D(29,4,5,6) -142.6453 estimate D2E/DX2 ! ! D32 D(29,4,5,18) 9.5307 estimate D2E/DX2 ! ! D33 D(3,4,29,30) 135.3879 estimate D2E/DX2 ! ! D34 D(3,4,29,34) -47.2448 estimate D2E/DX2 ! ! D35 D(5,4,29,30) -59.9566 estimate D2E/DX2 ! ! D36 D(5,4,29,34) 117.4106 estimate D2E/DX2 ! ! D37 D(4,5,6,1) -18.9086 estimate D2E/DX2 ! ! D38 D(4,5,6,7) 154.5244 estimate D2E/DX2 ! ! D39 D(18,5,6,1) -170.5686 estimate D2E/DX2 ! ! D40 D(18,5,6,7) 2.8643 estimate D2E/DX2 ! ! D41 D(4,5,18,19) -86.4458 estimate D2E/DX2 ! ! D42 D(4,5,18,23) 93.1693 estimate D2E/DX2 ! ! D43 D(6,5,18,19) 64.5629 estimate D2E/DX2 ! ! D44 D(6,5,18,23) -115.822 estimate D2E/DX2 ! ! D45 D(1,6,7,8) 45.8823 estimate D2E/DX2 ! ! D46 D(1,6,7,12) -136.3799 estimate D2E/DX2 ! ! D47 D(5,6,7,8) -127.4702 estimate D2E/DX2 ! ! D48 D(5,6,7,12) 50.2676 estimate D2E/DX2 ! ! D49 D(6,7,8,9) 178.7247 estimate D2E/DX2 ! ! D50 D(6,7,8,17) 2.2818 estimate D2E/DX2 ! ! D51 D(12,7,8,9) 0.8411 estimate D2E/DX2 ! ! D52 D(12,7,8,17) -175.6017 estimate D2E/DX2 ! ! D53 D(6,7,12,11) -178.5762 estimate D2E/DX2 ! ! D54 D(6,7,12,13) 4.5302 estimate D2E/DX2 ! ! D55 D(8,7,12,11) -0.7346 estimate D2E/DX2 ! ! D56 D(8,7,12,13) -177.6282 estimate D2E/DX2 ! ! D57 D(7,8,9,10) -0.4765 estimate D2E/DX2 ! ! D58 D(7,8,9,16) -179.103 estimate D2E/DX2 ! ! D59 D(17,8,9,10) 176.1419 estimate D2E/DX2 ! ! D60 D(17,8,9,16) -2.4846 estimate D2E/DX2 ! ! D61 D(8,9,10,11) -0.0389 estimate D2E/DX2 ! ! D62 D(8,9,10,15) -179.613 estimate D2E/DX2 ! ! D63 D(16,9,10,11) 178.5911 estimate D2E/DX2 ! ! D64 D(16,9,10,15) -0.983 estimate D2E/DX2 ! ! D65 D(9,10,11,12) 0.1404 estimate D2E/DX2 ! ! D66 D(9,10,11,14) 179.5011 estimate D2E/DX2 ! ! D67 D(15,10,11,12) 179.7142 estimate D2E/DX2 ! ! D68 D(15,10,11,14) -0.9251 estimate D2E/DX2 ! ! D69 D(10,11,12,7) 0.2664 estimate D2E/DX2 ! ! D70 D(10,11,12,13) 177.2855 estimate D2E/DX2 ! ! D71 D(14,11,12,7) -179.0913 estimate D2E/DX2 ! ! D72 D(14,11,12,13) -2.0722 estimate D2E/DX2 ! ! D73 D(5,18,19,20) 178.6704 estimate D2E/DX2 ! ! D74 D(5,18,19,28) 0.1244 estimate D2E/DX2 ! ! D75 D(23,18,19,20) -0.9492 estimate D2E/DX2 ! ! D76 D(23,18,19,28) -179.4952 estimate D2E/DX2 ! ! D77 D(5,18,23,22) -178.4764 estimate D2E/DX2 ! ! D78 D(5,18,23,24) 1.2755 estimate D2E/DX2 ! ! D79 D(19,18,23,22) 1.1499 estimate D2E/DX2 ! ! D80 D(19,18,23,24) -179.0982 estimate D2E/DX2 ! ! D81 D(18,19,20,21) 0.2295 estimate D2E/DX2 ! ! D82 D(18,19,20,27) -179.1517 estimate D2E/DX2 ! ! D83 D(28,19,20,21) 178.799 estimate D2E/DX2 ! ! D84 D(28,19,20,27) -0.5822 estimate D2E/DX2 ! ! D85 D(19,20,21,22) 0.3125 estimate D2E/DX2 ! ! D86 D(19,20,21,26) -179.5485 estimate D2E/DX2 ! ! D87 D(27,20,21,22) 179.6929 estimate D2E/DX2 ! ! D88 D(27,20,21,26) -0.1682 estimate D2E/DX2 ! ! D89 D(20,21,22,23) -0.1158 estimate D2E/DX2 ! ! D90 D(20,21,22,25) -179.8475 estimate D2E/DX2 ! ! D91 D(26,21,22,23) 179.7453 estimate D2E/DX2 ! ! D92 D(26,21,22,25) 0.0135 estimate D2E/DX2 ! ! D93 D(21,22,23,18) -0.627 estimate D2E/DX2 ! ! D94 D(21,22,23,24) 179.6174 estimate D2E/DX2 ! ! D95 D(25,22,23,18) 179.1044 estimate D2E/DX2 ! ! D96 D(25,22,23,24) -0.6512 estimate D2E/DX2 ! ! D97 D(4,29,30,31) 176.704 estimate D2E/DX2 ! ! D98 D(4,29,30,39) -6.6857 estimate D2E/DX2 ! ! D99 D(34,29,30,31) -0.7124 estimate D2E/DX2 ! ! D100 D(34,29,30,39) 175.898 estimate D2E/DX2 ! ! D101 D(4,29,34,33) -177.1736 estimate D2E/DX2 ! ! D102 D(4,29,34,35) -0.2579 estimate D2E/DX2 ! ! D103 D(30,29,34,33) 0.4177 estimate D2E/DX2 ! ! D104 D(30,29,34,35) 177.3333 estimate D2E/DX2 ! ! D105 D(29,30,31,32) 0.4874 estimate D2E/DX2 ! ! D106 D(29,30,31,38) 179.4421 estimate D2E/DX2 ! ! D107 D(39,30,31,32) -176.2624 estimate D2E/DX2 ! ! D108 D(39,30,31,38) 2.6924 estimate D2E/DX2 ! ! D109 D(30,31,32,33) 0.0661 estimate D2E/DX2 ! ! D110 D(30,31,32,37) 179.902 estimate D2E/DX2 ! ! D111 D(38,31,32,33) -178.8914 estimate D2E/DX2 ! ! D112 D(38,31,32,37) 0.9446 estimate D2E/DX2 ! ! D113 D(31,32,33,34) -0.3525 estimate D2E/DX2 ! ! D114 D(31,32,33,36) -179.271 estimate D2E/DX2 ! ! D115 D(37,32,33,34) 179.8116 estimate D2E/DX2 ! ! D116 D(37,32,33,36) 0.8931 estimate D2E/DX2 ! ! D117 D(32,33,34,29) 0.104 estimate D2E/DX2 ! ! D118 D(32,33,34,35) -176.9426 estimate D2E/DX2 ! ! D119 D(36,33,34,29) 179.022 estimate D2E/DX2 ! ! D120 D(36,33,34,35) 1.9754 estimate D2E/DX2 ! ! D121 D(3,40,41,42) -179.9012 estimate D2E/DX2 ! ! D122 D(3,40,41,50) -2.2631 estimate D2E/DX2 ! ! D123 D(45,40,41,42) 0.3761 estimate D2E/DX2 ! ! D124 D(45,40,41,50) 178.0142 estimate D2E/DX2 ! ! D125 D(3,40,45,44) 179.9751 estimate D2E/DX2 ! ! D126 D(3,40,45,46) -3.9372 estimate D2E/DX2 ! ! D127 D(41,40,45,44) -0.3106 estimate D2E/DX2 ! ! D128 D(41,40,45,46) 175.777 estimate D2E/DX2 ! ! D129 D(40,41,42,43) -0.1419 estimate D2E/DX2 ! ! D130 D(40,41,42,49) 179.3768 estimate D2E/DX2 ! ! D131 D(50,41,42,43) -177.8948 estimate D2E/DX2 ! ! D132 D(50,41,42,49) 1.624 estimate D2E/DX2 ! ! D133 D(41,42,43,44) -0.1776 estimate D2E/DX2 ! ! D134 D(41,42,43,48) -179.7079 estimate D2E/DX2 ! ! D135 D(49,42,43,44) -179.6983 estimate D2E/DX2 ! ! D136 D(49,42,43,48) 0.7714 estimate D2E/DX2 ! ! D137 D(42,43,44,45) 0.2412 estimate D2E/DX2 ! ! D138 D(42,43,44,47) -178.4854 estimate D2E/DX2 ! ! D139 D(48,43,44,45) 179.7713 estimate D2E/DX2 ! ! D140 D(48,43,44,47) 1.0447 estimate D2E/DX2 ! ! D141 D(43,44,45,40) 0.0104 estimate D2E/DX2 ! ! D142 D(43,44,45,46) -176.2962 estimate D2E/DX2 ! ! D143 D(47,44,45,40) 178.733 estimate D2E/DX2 ! ! D144 D(47,44,45,46) 2.4264 estimate D2E/DX2 ! ! D145 D(2,51,52,53) -179.2049 estimate D2E/DX2 ! ! D146 D(2,51,52,61) -3.5328 estimate D2E/DX2 ! ! D147 D(56,51,52,53) -6.9641 estimate D2E/DX2 ! ! D148 D(56,51,52,61) 168.708 estimate D2E/DX2 ! ! D149 D(2,51,56,55) 178.7767 estimate D2E/DX2 ! ! D150 D(2,51,56,57) -2.2814 estimate D2E/DX2 ! ! D151 D(52,51,56,55) 7.4994 estimate D2E/DX2 ! ! D152 D(52,51,56,57) -173.5587 estimate D2E/DX2 ! ! D153 D(51,52,53,54) 2.271 estimate D2E/DX2 ! ! D154 D(51,52,53,60) -179.9903 estimate D2E/DX2 ! ! D155 D(61,52,53,54) -173.7977 estimate D2E/DX2 ! ! D156 D(61,52,53,60) 3.941 estimate D2E/DX2 ! ! D157 D(52,53,54,55) 2.6386 estimate D2E/DX2 ! ! D158 D(52,53,54,59) 179.0055 estimate D2E/DX2 ! ! D159 D(60,53,54,55) -175.1242 estimate D2E/DX2 ! ! D160 D(60,53,54,59) 1.2428 estimate D2E/DX2 ! ! D161 D(53,54,55,56) -2.1104 estimate D2E/DX2 ! ! D162 D(53,54,55,58) 176.5629 estimate D2E/DX2 ! ! D163 D(59,54,55,56) -178.4732 estimate D2E/DX2 ! ! D164 D(59,54,55,58) 0.2002 estimate D2E/DX2 ! ! D165 D(54,55,56,51) -3.4293 estimate D2E/DX2 ! ! D166 D(54,55,56,57) 177.5057 estimate D2E/DX2 ! ! D167 D(58,55,56,51) 177.9186 estimate D2E/DX2 ! ! D168 D(58,55,56,57) -1.1464 estimate D2E/DX2 ! ! D169 D(1,62,63,64) 175.6506 estimate D2E/DX2 ! ! D170 D(1,62,63,72) -1.943 estimate D2E/DX2 ! ! D171 D(67,62,63,64) 0.6018 estimate D2E/DX2 ! ! D172 D(67,62,63,72) -176.9918 estimate D2E/DX2 ! ! D173 D(1,62,67,66) -176.2139 estimate D2E/DX2 ! ! D174 D(1,62,67,68) 5.5754 estimate D2E/DX2 ! ! D175 D(63,62,67,66) -1.4641 estimate D2E/DX2 ! ! D176 D(63,62,67,68) -179.6748 estimate D2E/DX2 ! ! D177 D(62,63,64,65) 0.4063 estimate D2E/DX2 ! ! D178 D(62,63,64,71) -178.9619 estimate D2E/DX2 ! ! D179 D(72,63,64,65) 178.0554 estimate D2E/DX2 ! ! D180 D(72,63,64,71) -1.3127 estimate D2E/DX2 ! ! D181 D(63,64,65,66) -0.5753 estimate D2E/DX2 ! ! D182 D(63,64,65,70) 179.9783 estimate D2E/DX2 ! ! D183 D(71,64,65,66) 178.7935 estimate D2E/DX2 ! ! D184 D(71,64,65,70) -0.6529 estimate D2E/DX2 ! ! D185 D(64,65,66,67) -0.2751 estimate D2E/DX2 ! ! D186 D(64,65,66,69) 179.9959 estimate D2E/DX2 ! ! D187 D(70,65,66,67) 179.1721 estimate D2E/DX2 ! ! D188 D(70,65,66,69) -0.5569 estimate D2E/DX2 ! ! D189 D(65,66,67,62) 1.3211 estimate D2E/DX2 ! ! D190 D(65,66,67,68) 179.5854 estimate D2E/DX2 ! ! D191 D(69,66,67,62) -178.95 estimate D2E/DX2 ! ! D192 D(69,66,67,68) -0.6857 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 406 maximum allowed number of steps= 432. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C42H30 Framework group C1[X(C42H30)] Deg. of freedom 210 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.396572 1.319880 0.038856 2 6 0 1.399704 0.424933 0.235852 3 6 0 1.057411 -0.885507 0.112541 4 6 0 -0.233167 -1.257771 0.294355 5 6 0 -1.181249 -0.337611 0.608818 6 6 0 -0.888808 0.947541 0.279933 7 6 0 -1.927573 1.800079 0.069287 8 6 0 -2.010222 2.530513 -1.064217 9 6 0 -3.034669 3.361052 -1.312354 10 6 0 -4.029550 3.481598 -0.423639 11 6 0 -3.982151 2.762875 0.706338 12 6 0 -2.949099 1.938073 0.940185 13 1 0 -2.945655 1.410014 1.907480 14 1 0 -4.792202 2.860241 1.449720 15 1 0 -4.878908 4.157610 -0.622886 16 1 0 -3.070870 3.928988 -2.258740 17 1 0 -1.260951 2.431182 -1.867038 18 6 0 -2.470733 -0.742943 0.659365 19 6 0 -3.245348 -0.767377 -0.441859 20 6 0 -4.514773 -1.197931 -0.376427 21 6 0 -5.027771 -1.605837 0.794065 22 6 0 -4.270311 -1.576400 1.900874 23 6 0 -3.002660 -1.141410 1.831698 24 1 0 -2.396737 -1.118614 2.755380 25 1 0 -4.688511 -1.913735 2.865343 26 1 0 -6.068930 -1.966638 0.845796 27 1 0 -5.133437 -1.225585 -1.289766 28 1 0 -2.838504 -0.455466 -1.419783 29 6 0 -0.660319 -2.472076 -0.140803 30 6 0 -1.438593 -3.315745 0.564767 31 6 0 -1.880518 -4.475217 0.052848 32 6 0 -1.542953 -4.831963 -1.193898 33 6 0 -0.761189 -4.018888 -1.916493 34 6 0 -0.332258 -2.860768 -1.392954 35 1 0 0.265596 -2.209576 -2.054752 36 1 0 -0.484918 -4.293978 -2.949027 37 1 0 -1.902522 -5.785197 -1.618772 38 1 0 -2.508941 -5.145560 0.664070 39 1 0 -1.696320 -3.107760 1.613129 40 6 0 2.007874 -1.805377 -0.220841 41 6 0 3.039119 -1.472623 -1.029998 42 6 0 3.992017 -2.350332 -1.381649 43 6 0 3.948281 -3.609960 -0.927546 44 6 0 2.943846 -3.971228 -0.118888 45 6 0 1.998150 -3.081603 0.222205 46 1 0 1.242874 -3.439345 0.940382 47 1 0 2.907413 -4.998420 0.283804 48 1 0 4.730842 -4.334790 -1.208904 49 1 0 4.811081 -2.039159 -2.052998 50 1 0 3.120504 -0.464190 -1.470721 51 6 0 2.653646 0.759267 0.688056 52 6 0 3.356518 -0.140681 1.424590 53 6 0 4.580221 0.058207 1.940589 54 6 0 5.187255 1.237909 1.782257 55 6 0 4.506932 2.198828 1.148983 56 6 0 3.279077 1.958877 0.658357 57 1 0 2.856340 2.861575 0.214969 58 1 0 4.961882 3.201103 1.054758 59 1 0 6.185950 1.429493 2.211415 60 1 0 5.076965 -0.734182 2.528792 61 1 0 2.939031 -1.113545 1.725100 62 6 0 0.649306 2.600773 -0.311134 63 6 0 1.366707 2.824973 -1.433345 64 6 0 1.579327 4.071378 -1.884071 65 6 0 1.083210 5.121182 -1.213542 66 6 0 0.365600 4.917160 -0.099438 67 6 0 0.141571 3.668234 0.337411 68 1 0 -0.447832 3.543146 1.262203 69 1 0 -0.045045 5.777668 0.456401 70 1 0 1.256123 6.147451 -1.580642 71 1 0 2.153890 4.232509 -2.812738 72 1 0 1.761229 1.980273 -2.026794 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1112931 0.1042549 0.0619196 Standard basis: 6-31G(d) (6D, 7F) There are 690 symmetry adapted cartesian basis functions of A symmetry. There are 690 symmetry adapted basis functions of A symmetry. 690 basis functions, 1296 primitive gaussians, 690 cartesian basis functions 141 alpha electrons 141 beta electrons nuclear repulsion energy 4871.9974996899 Hartrees. NAtoms= 72 NActive= 72 NUniq= 72 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 690 RedAO= T EigKep= 1.32D-04 NBF= 690 NBsUse= 690 1.00D-06 EigRej= -1.00D+00 NBFU= 690 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1618.25534766 A.U. after 15 cycles NFock= 15 Conv=0.79D-08 -V/T= 2.0047 ********************************************************************** 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -10.17822 -10.17713 -10.17602 -10.17576 -10.17497 Alpha occ. eigenvalues -- -10.17437 -10.17409 -10.17383 -10.17367 -10.17297 Alpha occ. eigenvalues -- -10.17221 -10.17153 -10.17129 -10.17102 -10.17064 Alpha occ. eigenvalues -- -10.17032 -10.16979 -10.16976 -10.16880 -10.16860 Alpha occ. eigenvalues -- -10.16846 -10.16801 -10.16780 -10.16761 -10.16733 Alpha occ. eigenvalues -- -10.16725 -10.16717 -10.16710 -10.16676 -10.16673 Alpha occ. eigenvalues -- -10.16648 -10.16608 -10.16603 -10.16581 -10.16565 Alpha occ. eigenvalues -- -10.16535 -10.16452 -10.16420 -10.16417 -10.16403 Alpha occ. eigenvalues -- -10.16337 -10.16098 -0.93263 -0.89624 -0.89412 Alpha occ. eigenvalues -- -0.87619 -0.87353 -0.86840 -0.86009 -0.82506 Alpha occ. eigenvalues -- -0.82306 -0.78014 -0.77612 -0.75685 -0.75544 Alpha occ. eigenvalues -- -0.75344 -0.75162 -0.74683 -0.74486 -0.74363 Alpha occ. eigenvalues -- -0.73951 -0.71165 -0.70889 -0.65838 -0.65580 Alpha occ. eigenvalues -- -0.62411 -0.61731 -0.61530 -0.60780 -0.60497 Alpha occ. eigenvalues -- -0.59852 -0.59721 -0.59196 -0.58803 -0.58516 Alpha occ. eigenvalues -- -0.56525 -0.56413 -0.54516 -0.53339 -0.52129 Alpha occ. eigenvalues -- -0.51794 -0.50765 -0.50043 -0.49661 -0.47500 Alpha occ. eigenvalues -- -0.47379 -0.46637 -0.45958 -0.45792 -0.45526 Alpha occ. eigenvalues -- -0.45454 -0.44650 -0.44164 -0.44011 -0.43755 Alpha occ. eigenvalues -- -0.42898 -0.42754 -0.42422 -0.42203 -0.42037 Alpha occ. eigenvalues -- -0.41920 -0.41712 -0.41395 -0.40957 -0.40848 Alpha occ. eigenvalues -- -0.40525 -0.39658 -0.39037 -0.38546 -0.38298 Alpha occ. eigenvalues -- -0.37820 -0.37284 -0.36921 -0.35909 -0.35576 Alpha occ. eigenvalues -- -0.34988 -0.34296 -0.34011 -0.33911 -0.33770 Alpha occ. eigenvalues -- -0.33482 -0.33196 -0.33141 -0.32744 -0.32664 Alpha occ. eigenvalues -- -0.32200 -0.31770 -0.28907 -0.28189 -0.26848 Alpha occ. eigenvalues -- -0.26652 -0.25723 -0.25593 -0.24999 -0.24914 Alpha occ. eigenvalues -- -0.24337 -0.23467 -0.23067 -0.22429 -0.20066 Alpha occ. eigenvalues -- -0.18901 Alpha virt. eigenvalues -- -0.04791 -0.03365 -0.00079 0.00356 0.00776 Alpha virt. eigenvalues -- 0.01174 0.01440 0.01795 0.02669 0.02936 Alpha virt. eigenvalues -- 0.03440 0.03979 0.05395 0.07506 0.08323 Alpha virt. eigenvalues -- 0.08836 0.09710 0.09821 0.09933 0.10129 Alpha virt. eigenvalues -- 0.12282 0.13128 0.13726 0.14470 0.14754 Alpha virt. eigenvalues -- 0.14999 0.15103 0.15462 0.15517 0.16306 Alpha virt. eigenvalues -- 0.16735 0.17215 0.17246 0.18110 0.18611 Alpha virt. eigenvalues -- 0.18790 0.19053 0.19294 0.19535 0.19610 Alpha virt. eigenvalues -- 0.20017 0.20087 0.20277 0.20351 0.20840 Alpha virt. eigenvalues -- 0.21452 0.21837 0.22195 0.22896 0.23090 Alpha virt. eigenvalues -- 0.24358 0.27692 0.29508 0.29998 0.30391 Alpha virt. eigenvalues -- 0.30987 0.31405 0.31543 0.32277 0.32519 Alpha virt. eigenvalues -- 0.32897 0.33057 0.33726 0.33841 0.33933 Alpha virt. eigenvalues -- 0.34125 0.34236 0.34660 0.34933 0.35087 Alpha virt. eigenvalues -- 0.35973 0.36270 0.36943 0.37101 0.37941 Alpha virt. eigenvalues -- 0.38489 0.40538 0.41089 0.41954 0.42253 Alpha virt. eigenvalues -- 0.44474 0.44827 0.45809 0.46053 0.46831 Alpha virt. eigenvalues -- 0.47598 0.47970 0.48350 0.48704 0.49081 Alpha virt. eigenvalues -- 0.49614 0.49730 0.50521 0.50649 0.51677 Alpha virt. eigenvalues -- 0.51806 0.52351 0.52823 0.53069 0.54447 Alpha virt. eigenvalues -- 0.54578 0.55079 0.55478 0.56204 0.56340 Alpha virt. eigenvalues -- 0.56964 0.57538 0.57596 0.57890 0.58424 Alpha virt. eigenvalues -- 0.58872 0.59335 0.59897 0.60065 0.60201 Alpha virt. eigenvalues -- 0.60630 0.60855 0.61053 0.61341 0.61365 Alpha virt. eigenvalues -- 0.61561 0.61630 0.61798 0.62097 0.62241 Alpha virt. eigenvalues -- 0.62267 0.62551 0.62852 0.62974 0.63016 Alpha virt. eigenvalues -- 0.63186 0.63387 0.63602 0.63800 0.63883 Alpha virt. eigenvalues -- 0.63957 0.64592 0.64647 0.64814 0.64999 Alpha virt. eigenvalues -- 0.65252 0.65450 0.65784 0.66073 0.66637 Alpha virt. eigenvalues -- 0.67002 0.67104 0.67614 0.67829 0.68392 Alpha virt. eigenvalues -- 0.68826 0.69297 0.69679 0.70277 0.70759 Alpha virt. eigenvalues -- 0.71105 0.71796 0.72477 0.72584 0.72692 Alpha virt. eigenvalues -- 0.73148 0.73625 0.74329 0.74724 0.75192 Alpha virt. eigenvalues -- 0.75600 0.77454 0.79019 0.80866 0.81002 Alpha virt. eigenvalues -- 0.81613 0.81710 0.82063 0.82182 0.82360 Alpha virt. eigenvalues -- 0.82445 0.82834 0.83129 0.83194 0.83416 Alpha virt. eigenvalues -- 0.83469 0.83775 0.84083 0.84520 0.84645 Alpha virt. eigenvalues -- 0.85141 0.85575 0.86000 0.86149 0.86413 Alpha virt. eigenvalues -- 0.86706 0.86967 0.87879 0.88107 0.88262 Alpha virt. eigenvalues -- 0.88665 0.88850 0.89049 0.89268 0.89714 Alpha virt. eigenvalues -- 0.90183 0.91215 0.91566 0.92020 0.92851 Alpha virt. eigenvalues -- 0.92966 0.93284 0.94365 0.95238 0.95861 Alpha virt. eigenvalues -- 0.96158 0.97576 0.98039 0.98189 0.98838 Alpha virt. eigenvalues -- 0.99064 0.99398 0.99679 0.99960 1.00497 Alpha virt. eigenvalues -- 1.01347 1.02204 1.02435 1.03203 1.03640 Alpha virt. eigenvalues -- 1.05002 1.05116 1.05577 1.05845 1.06105 Alpha virt. eigenvalues -- 1.07562 1.08770 1.09741 1.10186 1.10811 Alpha virt. eigenvalues -- 1.11014 1.12055 1.12359 1.12455 1.13611 Alpha virt. eigenvalues -- 1.14345 1.15112 1.15776 1.16138 1.17170 Alpha virt. eigenvalues -- 1.17400 1.18199 1.18311 1.19051 1.19841 Alpha virt. eigenvalues -- 1.20748 1.21259 1.22011 1.22940 1.23603 Alpha virt. eigenvalues -- 1.24319 1.24830 1.25176 1.26413 1.26928 Alpha virt. eigenvalues -- 1.28602 1.28932 1.29374 1.30212 1.30417 Alpha virt. eigenvalues -- 1.31413 1.31701 1.32689 1.33962 1.34669 Alpha virt. eigenvalues -- 1.35765 1.36322 1.37862 1.38146 1.38505 Alpha virt. eigenvalues -- 1.39034 1.39650 1.40710 1.40951 1.41816 Alpha virt. eigenvalues -- 1.42064 1.43283 1.44053 1.45264 1.45320 Alpha virt. eigenvalues -- 1.45897 1.46230 1.46769 1.48088 1.48374 Alpha virt. eigenvalues -- 1.48692 1.49841 1.50259 1.50541 1.50831 Alpha virt. eigenvalues -- 1.50962 1.52109 1.52441 1.52532 1.52917 Alpha virt. eigenvalues -- 1.53542 1.53762 1.54364 1.54576 1.55080 Alpha virt. eigenvalues -- 1.55669 1.55695 1.55841 1.56036 1.56768 Alpha virt. eigenvalues -- 1.57036 1.57369 1.58114 1.58648 1.59396 Alpha virt. eigenvalues -- 1.59818 1.60764 1.60888 1.62289 1.64725 Alpha virt. eigenvalues -- 1.66435 1.67511 1.72096 1.73804 1.74469 Alpha virt. eigenvalues -- 1.75467 1.76359 1.78674 1.79763 1.81690 Alpha virt. eigenvalues -- 1.84983 1.85341 1.86401 1.87042 1.88093 Alpha virt. eigenvalues -- 1.88399 1.88809 1.88902 1.89857 1.90479 Alpha virt. eigenvalues -- 1.91105 1.91654 1.92167 1.92427 1.93101 Alpha virt. eigenvalues -- 1.93328 1.93727 1.93992 1.94325 1.94676 Alpha virt. eigenvalues -- 1.95663 1.96811 1.97203 1.97876 1.97972 Alpha virt. eigenvalues -- 1.98693 1.99237 1.99255 2.00337 2.00846 Alpha virt. eigenvalues -- 2.01209 2.02054 2.02441 2.02934 2.03429 Alpha virt. eigenvalues -- 2.04187 2.04457 2.06419 2.07849 2.10427 Alpha virt. eigenvalues -- 2.12022 2.12857 2.13360 2.13881 2.14622 Alpha virt. eigenvalues -- 2.15056 2.16135 2.16567 2.16789 2.17383 Alpha virt. eigenvalues -- 2.18640 2.18852 2.19713 2.20116 2.20491 Alpha virt. eigenvalues -- 2.21136 2.21416 2.21764 2.22458 2.23103 Alpha virt. eigenvalues -- 2.23841 2.24106 2.24918 2.25148 2.25715 Alpha virt. eigenvalues -- 2.26064 2.26430 2.27261 2.27503 2.28948 Alpha virt. eigenvalues -- 2.29422 2.29890 2.30129 2.30846 2.32667 Alpha virt. eigenvalues -- 2.32901 2.33518 2.33853 2.34647 2.35410 Alpha virt. eigenvalues -- 2.36099 2.36449 2.36937 2.37480 2.37818 Alpha virt. eigenvalues -- 2.38356 2.38875 2.38975 2.39340 2.40263 Alpha virt. eigenvalues -- 2.40681 2.41276 2.41466 2.42594 2.43911 Alpha virt. eigenvalues -- 2.44827 2.45801 2.45911 2.47778 2.49448 Alpha virt. eigenvalues -- 2.51468 2.52799 2.53853 2.55098 2.56328 Alpha virt. eigenvalues -- 2.58841 2.59464 2.60461 2.60935 2.61468 Alpha virt. eigenvalues -- 2.62575 2.63235 2.64067 2.64313 2.65141 Alpha virt. eigenvalues -- 2.65807 2.67182 2.67723 2.69407 2.70817 Alpha virt. eigenvalues -- 2.71480 2.72824 2.74411 2.75048 2.76757 Alpha virt. eigenvalues -- 2.77246 2.77634 2.77714 2.78896 2.79379 Alpha virt. eigenvalues -- 2.79936 2.80833 2.81092 2.82303 2.82898 Alpha virt. eigenvalues -- 2.83415 2.83947 2.84600 2.85286 2.85582 Alpha virt. eigenvalues -- 2.85774 2.86950 2.87513 2.88097 2.88386 Alpha virt. eigenvalues -- 2.88783 2.89135 2.89657 2.91097 2.91644 Alpha virt. eigenvalues -- 2.92002 2.93096 2.94079 2.95134 2.96539 Alpha virt. eigenvalues -- 3.00071 3.00363 3.02161 3.03148 3.05654 Alpha virt. eigenvalues -- 3.08831 3.10795 3.14871 3.16593 3.22278 Alpha virt. eigenvalues -- 3.27362 3.30813 3.37101 3.40579 3.50739 Alpha virt. eigenvalues -- 3.58679 3.59444 3.59823 3.60801 3.60947 Alpha virt. eigenvalues -- 3.61678 3.76520 4.11883 4.12869 4.13413 Alpha virt. eigenvalues -- 4.14249 4.14373 4.14491 4.15185 4.15613 Alpha virt. eigenvalues -- 4.15917 4.17378 4.19512 4.20698 4.21751 Alpha virt. eigenvalues -- 4.24467 4.27732 4.29862 4.32737 4.32896 Alpha virt. eigenvalues -- 4.34622 4.35612 4.36195 4.37181 4.38548 Alpha virt. eigenvalues -- 4.39112 4.41124 4.42865 4.44230 4.48051 Alpha virt. eigenvalues -- 4.50562 4.52511 4.54184 4.56390 4.60422 Alpha virt. eigenvalues -- 4.64314 4.68358 4.75377 4.77943 4.79812 Alpha virt. eigenvalues -- 4.82286 4.86048 4.88252 5.09878 Condensed to atoms (all electrons): Mulliken charges: 1 1 C 0.068765 2 C -0.022158 3 C 0.052074 4 C 0.032594 5 C 0.019895 6 C 0.064850 7 C 0.017562 8 C -0.157668 9 C -0.127393 10 C -0.125246 11 C -0.128633 12 C -0.161978 13 H 0.131514 14 H 0.119576 15 H 0.116672 16 H 0.119519 17 H 0.133625 18 C 0.040232 19 C -0.112493 20 C -0.123054 21 C -0.124034 22 C -0.114076 23 C -0.196039 24 H 0.121196 25 H 0.119518 26 H 0.119256 27 H 0.123278 28 H 0.129733 29 C 0.044257 30 C -0.165534 31 C -0.127448 32 C -0.124862 33 C -0.125893 34 C -0.148384 35 H 0.129463 36 H 0.119272 37 H 0.115753 38 H 0.118184 39 H 0.125131 40 C 0.013805 41 C -0.164795 42 C -0.124421 43 C -0.125504 44 C -0.128229 45 C -0.157086 46 H 0.135385 47 H 0.119962 48 H 0.116746 49 H 0.119251 50 H 0.131447 51 C 0.166372 52 C -0.189511 53 C -0.121262 54 C -0.122224 55 C -0.134513 56 C -0.224841 57 H 0.149815 58 H 0.117420 59 H 0.115226 60 H 0.119966 61 H 0.139836 62 C -0.007889 63 C -0.178317 64 C -0.116909 65 C -0.124069 66 C -0.125257 67 C -0.139604 68 H 0.138076 69 H 0.125898 70 H 0.122475 71 H 0.123554 72 H 0.132168 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.068765 2 C -0.022158 3 C 0.052074 4 C 0.032594 5 C 0.019895 6 C 0.064850 7 C 0.017562 8 C -0.024043 9 C -0.007874 10 C -0.008573 11 C -0.009056 12 C -0.030463 18 C 0.040232 19 C 0.017240 20 C 0.000225 21 C -0.004778 22 C 0.005442 23 C -0.074842 29 C 0.044257 30 C -0.040403 31 C -0.009264 32 C -0.009109 33 C -0.006621 34 C -0.018920 40 C 0.013805 41 C -0.033348 42 C -0.005170 43 C -0.008758 44 C -0.008267 45 C -0.021701 51 C 0.166372 52 C -0.049675 53 C -0.001296 54 C -0.006997 55 C -0.017093 56 C -0.075026 62 C -0.007889 63 C -0.046149 64 C 0.006645 65 C -0.001594 66 C 0.000641 67 C -0.001528 Electronic spatial extent (au): = 17580.4243 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6540 Y= 0.4234 Z= -0.3307 Tot= 0.8464 Quadrupole moment (field-independent basis, Debye-Ang): XX= -228.5439 YY= -225.1424 ZZ= -228.9073 XY= 1.3883 XZ= -4.7373 YZ= -4.8251 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.0127 YY= 2.3888 ZZ= -1.3761 XY= 1.3883 XZ= -4.7373 YZ= -4.8251 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -16.3389 YYY= 22.9898 ZZZ= -7.7528 XYY= -0.0660 XXY= -7.9628 XXZ= 8.5753 XZZ= -8.5277 YZZ= -4.7029 YYZ= -12.4666 XYZ= -0.2618 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -11162.2738 YYYY= -10287.7754 ZZZZ= -1935.0350 XXXY= 7.1406 XXXZ= 1.6439 YYYX= 24.7952 YYYZ= -55.5106 ZZZX= -53.4200 ZZZY= -39.5881 XXYY= -3564.6060 XXZZ= -2162.0707 YYZZ= -2058.2804 XXYZ= -17.9781 YYXZ= -31.9923 ZZXY= 16.5457 N-N= 4.871997499690D+03 E-N=-1.349825778335D+04 KE= 1.610683943248D+03 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.033724575 -0.032279208 0.022626199 2 6 0.022330199 0.005796777 -0.022469029 3 6 0.000653633 -0.022219482 -0.029574531 4 6 -0.044821653 -0.018502262 -0.006101827 5 6 -0.052249928 0.026150716 0.029921056 6 6 -0.003018437 -0.009163507 0.045798833 7 6 -0.003082433 -0.000943979 -0.052395257 8 6 -0.010510766 0.067369982 0.019543178 9 6 -0.013237493 0.057572917 -0.031356816 10 6 0.004175356 0.000977256 -0.073337852 11 6 0.018574294 -0.055635139 -0.033534654 12 6 0.008721534 -0.067611526 0.019938753 13 1 -0.003434523 0.011195732 -0.001966075 14 1 -0.002420823 0.007260732 0.006306180 15 1 -0.000752753 -0.000505470 0.009418046 16 1 0.001740935 -0.008024228 0.006162360 17 1 0.002244074 -0.011803927 -0.001181259 18 6 0.044078525 -0.029859016 -0.029327701 19 6 -0.009514590 0.063809528 -0.006730920 20 6 0.033997672 0.047830689 -0.034410842 21 6 0.060288970 -0.019785794 -0.034253683 22 6 0.021571039 -0.065931543 0.002233626 23 6 -0.025465086 -0.050050061 0.027237420 24 1 0.002995263 0.008743470 -0.004243921 25 1 -0.003580791 0.008978404 -0.000623458 26 1 -0.007768813 0.002392219 0.004257834 27 1 -0.005274804 -0.006377780 0.004928309 28 1 0.000912475 -0.010931788 0.001497294 29 6 0.050138247 0.007543310 0.022156710 30 6 -0.001506574 -0.070372315 -0.003249505 31 6 0.048640227 -0.045654242 0.005153317 32 6 0.068784202 0.018929755 0.020243509 33 6 0.011266732 0.065083269 0.012989623 34 6 -0.034805629 0.059271232 -0.008581866 35 1 0.004466181 -0.011391348 0.000253753 36 1 -0.002883443 -0.009118702 -0.002041477 37 1 -0.008754264 -0.002593337 -0.002675688 38 1 -0.007801872 0.005745221 -0.001109953 39 1 -0.001636482 0.011181339 0.001631214 40 6 0.005704921 0.017369562 0.043495116 41 6 -0.041561874 0.044904386 -0.033604179 42 6 -0.039538679 0.051815039 0.015629468 43 6 0.006285128 0.028570853 0.067861704 44 6 0.043835358 -0.027810846 0.041764095 45 6 0.040538705 -0.058609735 0.001079888 46 1 -0.008175167 0.008934038 -0.002169313 47 1 -0.005822731 0.003104736 -0.007525969 48 1 -0.000616537 -0.003343472 -0.008524019 49 1 0.004971980 -0.007529989 -0.004058679 50 1 0.008475721 -0.007613600 0.003203160 51 6 -0.041914347 -0.005280604 0.024351055 52 6 0.057761407 -0.038332583 0.040585370 53 6 0.013161822 -0.028425714 0.055493691 54 6 -0.059880858 -0.009259944 0.045456164 55 6 -0.061057732 0.010361321 -0.014898417 56 6 -0.035783875 0.032372901 -0.067616394 57 1 0.011047544 -0.001097982 0.006930071 58 1 0.011196823 -0.001087040 -0.000487770 59 1 0.007349496 0.003069722 -0.005342955 60 1 0.001704530 0.004579942 -0.010115699 61 1 -0.005994788 0.007914996 -0.010204806 62 6 -0.043048910 0.017754817 -0.023227577 63 6 0.022100433 0.048178450 0.036615050 64 6 -0.018267813 0.066017771 0.013563706 65 6 -0.054561781 0.028073009 -0.040312061 66 6 -0.029737745 -0.039183950 -0.047143609 67 6 0.004750067 -0.066203898 -0.014593189 68 1 -0.001068583 0.010762359 0.004904267 69 1 0.004663259 0.004872802 0.007197342 70 1 0.006998981 -0.003562897 0.005287924 71 1 0.002987847 -0.009172171 -0.000948439 72 1 -0.003285581 -0.009220170 -0.005775895 ------------------------------------------------------------------- Cartesian Forces: Max 0.073337852 RMS 0.028951749 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.140709288 RMS 0.027420359 Search for a local minimum. Step number 1 out of a maximum of 406 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.02429 0.02564 0.02606 0.02615 0.02624 Eigenvalues --- 0.02634 0.02635 0.02637 0.02652 0.02667 Eigenvalues --- 0.02680 0.02703 0.02708 0.02712 0.02715 Eigenvalues --- 0.02727 0.02728 0.02747 0.02748 0.02761 Eigenvalues --- 0.02764 0.02766 0.02769 0.02771 0.02778 Eigenvalues --- 0.02782 0.02798 0.02798 0.02799 0.02799 Eigenvalues --- 0.02801 0.02809 0.02815 0.02818 0.02822 Eigenvalues --- 0.02825 0.02826 0.02835 0.02839 0.02840 Eigenvalues --- 0.02844 0.02846 0.02846 0.02859 0.02859 Eigenvalues --- 0.02861 0.02861 0.02863 0.02864 0.02865 Eigenvalues --- 0.02867 0.02867 0.02867 0.02872 0.02872 Eigenvalues --- 0.02873 0.02875 0.02876 0.02878 0.02879 Eigenvalues --- 0.02880 0.02886 0.02886 0.02890 0.02890 Eigenvalues --- 0.02910 0.02934 0.03031 0.03191 0.15962 Eigenvalues --- 0.15970 0.15971 0.15975 0.15976 0.15981 Eigenvalues --- 0.15982 0.15988 0.15989 0.15991 0.15993 Eigenvalues --- 0.15995 0.15996 0.15996 0.15997 0.15997 Eigenvalues --- 0.15998 0.15998 0.15999 0.15999 0.15999 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.21857 Eigenvalues --- 0.21948 0.21996 0.21998 0.21999 0.22000 Eigenvalues --- 0.22000 0.22000 0.22000 0.22001 0.22001 Eigenvalues --- 0.22002 0.22002 0.23344 0.23446 0.23457 Eigenvalues --- 0.23457 0.23459 0.23476 0.23508 0.24094 Eigenvalues --- 0.24221 0.24575 0.24650 0.24828 0.24893 Eigenvalues --- 0.24894 0.24955 0.24973 0.24980 0.24995 Eigenvalues --- 0.24999 0.25000 0.33119 0.33144 0.33155 Eigenvalues --- 0.33165 0.33210 0.33212 0.33227 0.33240 Eigenvalues --- 0.33254 0.33259 0.33261 0.33264 0.33270 Eigenvalues --- 0.33270 0.33270 0.33278 0.33279 0.33281 Eigenvalues --- 0.33289 0.33290 0.33294 0.33299 0.33336 Eigenvalues --- 0.33340 0.33393 0.33456 0.33472 0.33629 Eigenvalues --- 0.33745 0.34704 0.47014 0.47362 0.48733 Eigenvalues --- 0.49524 0.49625 0.49662 0.49734 0.49762 Eigenvalues --- 0.49846 0.49917 0.49924 0.49987 0.50043 Eigenvalues --- 0.50102 0.50164 0.52133 0.52347 0.52901 Eigenvalues --- 0.53112 0.53189 0.53195 0.53641 0.54465 Eigenvalues --- 0.54493 0.54664 0.55146 0.55367 0.55456 Eigenvalues --- 0.55465 0.55853 0.56210 0.56218 0.56283 Eigenvalues --- 0.56310 0.56398 0.56412 0.56489 0.56667 Eigenvalues --- 0.56713 0.56724 0.56754 0.56794 0.56848 Eigenvalues --- 0.56965 0.57166 0.57177 0.57214 0.57733 RFO step: Lambda=-3.42961129D-01 EMin= 2.42902458D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.486 Iteration 1 RMS(Cart)= 0.07259914 RMS(Int)= 0.00017698 Iteration 2 RMS(Cart)= 0.00051603 RMS(Int)= 0.00000603 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000603 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56753 0.07831 0.00000 0.04333 0.04332 2.61085 R2 2.56958 0.08199 0.00000 0.04555 0.04555 2.61513 R3 2.55432 0.13487 0.00000 0.07368 0.07368 2.62799 R4 2.57004 0.08816 0.00000 0.04907 0.04907 2.61912 R5 2.59701 0.12279 0.00000 0.07065 0.07065 2.66766 R6 2.56142 0.08044 0.00000 0.04443 0.04444 2.60586 R7 2.57772 0.12804 0.00000 0.07200 0.07200 2.64972 R8 2.56644 0.09159 0.00000 0.05093 0.05094 2.61738 R9 2.56777 0.13664 0.00000 0.07591 0.07591 2.64368 R10 2.56704 0.08793 0.00000 0.04887 0.04887 2.61591 R11 2.55611 0.14071 0.00000 0.07704 0.07704 2.63315 R12 2.57046 0.13237 0.00000 0.07378 0.07378 2.64424 R13 2.55302 0.06687 0.00000 0.03651 0.03651 2.58953 R14 2.55010 0.06681 0.00000 0.03632 0.03633 2.58642 R15 2.53594 0.05844 0.00000 0.03121 0.03121 2.56715 R16 2.08367 -0.01120 0.00000 -0.00804 -0.00804 2.07563 R17 2.53120 0.06224 0.00000 0.03300 0.03299 2.56419 R18 2.08685 -0.01017 0.00000 -0.00732 -0.00732 2.07953 R19 2.53227 0.06063 0.00000 0.03217 0.03217 2.56444 R20 2.08565 -0.00946 0.00000 -0.00680 -0.00680 2.07884 R21 2.53687 0.05815 0.00000 0.03106 0.03106 2.56792 R22 2.08580 -0.00978 0.00000 -0.00704 -0.00704 2.07876 R23 2.08258 -0.01134 0.00000 -0.00813 -0.00813 2.07444 R24 2.54470 0.06443 0.00000 0.03480 0.03480 2.57950 R25 2.54664 0.06460 0.00000 0.03499 0.03499 2.58163 R26 2.53611 0.05900 0.00000 0.03148 0.03148 2.56759 R27 2.08654 -0.01077 0.00000 -0.00775 -0.00775 2.07879 R28 2.53506 0.06016 0.00000 0.03203 0.03203 2.56708 R29 2.08530 -0.00963 0.00000 -0.00692 -0.00692 2.07838 R30 2.53508 0.05917 0.00000 0.03152 0.03152 2.56660 R31 2.08459 -0.00918 0.00000 -0.00659 -0.00659 2.07799 R32 2.53600 0.06049 0.00000 0.03230 0.03230 2.56830 R33 2.08632 -0.00967 0.00000 -0.00696 -0.00696 2.07936 R34 2.08800 -0.00975 0.00000 -0.00703 -0.00703 2.08097 R35 2.54610 0.06706 0.00000 0.03629 0.03630 2.58240 R36 2.55399 0.06663 0.00000 0.03641 0.03642 2.59041 R37 2.53656 0.05970 0.00000 0.03189 0.03189 2.56845 R38 2.07762 -0.01090 0.00000 -0.00779 -0.00779 2.06983 R39 2.53223 0.06026 0.00000 0.03198 0.03198 2.56421 R40 2.08545 -0.00966 0.00000 -0.00695 -0.00695 2.07850 R41 2.53138 0.06195 0.00000 0.03283 0.03283 2.56420 R42 2.08595 -0.00951 0.00000 -0.00684 -0.00684 2.07911 R43 2.53485 0.05880 0.00000 0.03133 0.03133 2.56618 R44 2.08567 -0.00972 0.00000 -0.00699 -0.00699 2.07868 R45 2.08681 -0.01133 0.00000 -0.00816 -0.00816 2.07865 R46 2.55563 0.06677 0.00000 0.03652 0.03653 2.59215 R47 2.55297 0.06698 0.00000 0.03655 0.03655 2.58953 R48 2.53677 0.05673 0.00000 0.03028 0.03028 2.56706 R49 2.08538 -0.01090 0.00000 -0.00784 -0.00784 2.07754 R50 2.53166 0.06192 0.00000 0.03285 0.03285 2.56450 R51 2.08591 -0.00977 0.00000 -0.00703 -0.00703 2.07888 R52 2.53063 0.06240 0.00000 0.03309 0.03308 2.56372 R53 2.08465 -0.00917 0.00000 -0.00659 -0.00659 2.07806 R54 2.53682 0.05790 0.00000 0.03096 0.03096 2.56778 R55 2.08608 -0.00988 0.00000 -0.00711 -0.00711 2.07897 R56 2.08230 -0.01135 0.00000 -0.00814 -0.00814 2.07416 R57 2.56782 0.06903 0.00000 0.03831 0.03831 2.60613 R58 2.55715 0.06970 0.00000 0.03824 0.03825 2.59540 R59 2.53763 0.05442 0.00000 0.02905 0.02905 2.56668 R60 2.07961 -0.01165 0.00000 -0.00833 -0.00833 2.07128 R61 2.52493 0.06642 0.00000 0.03492 0.03492 2.55985 R62 2.08780 -0.01067 0.00000 -0.00769 -0.00769 2.08011 R63 2.52633 0.06266 0.00000 0.03306 0.03306 2.55939 R64 2.08579 -0.00947 0.00000 -0.00681 -0.00681 2.07898 R65 2.53950 0.05929 0.00000 0.03184 0.03185 2.57134 R66 2.08762 -0.01048 0.00000 -0.00755 -0.00755 2.08007 R67 2.06159 -0.00992 0.00000 -0.00698 -0.00698 2.05460 R68 2.55238 0.06660 0.00000 0.03630 0.03630 2.58868 R69 2.54789 0.06497 0.00000 0.03522 0.03522 2.58312 R70 2.53666 0.05833 0.00000 0.03115 0.03115 2.56781 R71 2.08842 -0.01074 0.00000 -0.00774 -0.00774 2.08068 R72 2.53381 0.06126 0.00000 0.03260 0.03259 2.56639 R73 2.08599 -0.00967 0.00000 -0.00696 -0.00696 2.07904 R74 2.53380 0.06114 0.00000 0.03254 0.03253 2.56633 R75 2.08546 -0.00947 0.00000 -0.00681 -0.00681 2.07866 R76 2.53593 0.05928 0.00000 0.03164 0.03164 2.56757 R77 2.08561 -0.00984 0.00000 -0.00708 -0.00708 2.07853 R78 2.08580 -0.01138 0.00000 -0.00818 -0.00818 2.07762 A1 2.08501 -0.00347 0.00000 -0.00344 -0.00344 2.08157 A2 2.12197 -0.01183 0.00000 -0.00947 -0.00947 2.11250 A3 2.07389 0.01512 0.00000 0.01266 0.01266 2.08655 A4 2.02163 0.00984 0.00000 0.00770 0.00768 2.02931 A5 2.16654 -0.01725 0.00000 -0.01412 -0.01412 2.15243 A6 2.08736 0.00692 0.00000 0.00575 0.00575 2.09311 A7 2.08531 -0.00421 0.00000 -0.00362 -0.00361 2.08170 A8 2.09044 0.00185 0.00000 0.00161 0.00161 2.09204 A9 2.10716 0.00238 0.00000 0.00204 0.00203 2.10919 A10 2.10559 -0.00568 0.00000 -0.00454 -0.00453 2.10106 A11 2.09647 0.00231 0.00000 0.00203 0.00202 2.09849 A12 2.04900 0.00385 0.00000 0.00314 0.00313 2.05213 A13 2.02044 0.00697 0.00000 0.00635 0.00635 2.02680 A14 2.06136 0.00062 0.00000 0.00115 0.00113 2.06249 A15 2.09183 -0.00401 0.00000 -0.00293 -0.00296 2.08887 A16 2.10074 -0.00403 0.00000 -0.00350 -0.00350 2.09724 A17 2.12095 0.00199 0.00000 0.00179 0.00178 2.12273 A18 2.05561 0.00231 0.00000 0.00205 0.00204 2.05766 A19 2.11240 0.00510 0.00000 0.00416 0.00415 2.11656 A20 2.14390 -0.00021 0.00000 -0.00019 -0.00020 2.14370 A21 2.02626 -0.00490 0.00000 -0.00397 -0.00396 2.02230 A22 2.13703 0.00100 0.00000 0.00090 0.00091 2.13794 A23 2.11836 -0.00512 0.00000 -0.00492 -0.00492 2.11344 A24 2.02626 0.00410 0.00000 0.00399 0.00399 2.03024 A25 2.09443 0.00185 0.00000 0.00156 0.00156 2.09598 A26 2.09645 -0.00238 0.00000 -0.00219 -0.00219 2.09426 A27 2.09206 0.00056 0.00000 0.00065 0.00065 2.09271 A28 2.07710 -0.00133 0.00000 -0.00126 -0.00127 2.07583 A29 2.10243 0.00086 0.00000 0.00082 0.00083 2.10326 A30 2.10363 0.00046 0.00000 0.00044 0.00044 2.10407 A31 2.09861 0.00083 0.00000 0.00061 0.00060 2.09921 A32 2.08824 0.00125 0.00000 0.00131 0.00131 2.08955 A33 2.09629 -0.00208 0.00000 -0.00191 -0.00191 2.09438 A34 2.13286 0.00255 0.00000 0.00217 0.00217 2.13503 A35 2.11191 -0.00493 0.00000 -0.00462 -0.00462 2.10729 A36 2.03722 0.00236 0.00000 0.00243 0.00243 2.03965 A37 2.12147 0.00262 0.00000 0.00213 0.00213 2.12360 A38 2.09140 0.00656 0.00000 0.00536 0.00536 2.09675 A39 2.07030 -0.00917 0.00000 -0.00749 -0.00748 2.06282 A40 2.10605 0.00463 0.00000 0.00395 0.00395 2.11000 A41 2.10274 -0.00495 0.00000 -0.00452 -0.00452 2.09822 A42 2.07412 0.00033 0.00000 0.00059 0.00058 2.07470 A43 2.09648 0.00135 0.00000 0.00103 0.00102 2.09750 A44 2.09207 -0.00100 0.00000 -0.00082 -0.00082 2.09125 A45 2.09458 -0.00035 0.00000 -0.00020 -0.00019 2.09439 A46 2.09126 -0.00231 0.00000 -0.00215 -0.00216 2.08910 A47 2.09590 0.00118 0.00000 0.00110 0.00110 2.09700 A48 2.09602 0.00113 0.00000 0.00105 0.00106 2.09708 A49 2.09202 0.00054 0.00000 0.00038 0.00038 2.09240 A50 2.09459 0.00006 0.00000 0.00013 0.00013 2.09472 A51 2.09657 -0.00060 0.00000 -0.00051 -0.00051 2.09606 A52 2.11009 0.00497 0.00000 0.00430 0.00430 2.11440 A53 2.09980 -0.00550 0.00000 -0.00506 -0.00507 2.09474 A54 2.07328 0.00054 0.00000 0.00077 0.00077 2.07405 A55 2.18152 0.00277 0.00000 0.00224 0.00223 2.18376 A56 2.06850 0.00344 0.00000 0.00279 0.00278 2.07129 A57 2.03231 -0.00622 0.00000 -0.00505 -0.00503 2.02728 A58 2.13099 0.00236 0.00000 0.00206 0.00207 2.13306 A59 2.11333 -0.00467 0.00000 -0.00441 -0.00441 2.10892 A60 2.03744 0.00227 0.00000 0.00230 0.00229 2.03974 A61 2.09655 0.00165 0.00000 0.00135 0.00134 2.09790 A62 2.09549 -0.00217 0.00000 -0.00198 -0.00198 2.09352 A63 2.09099 0.00053 0.00000 0.00064 0.00064 2.09163 A64 2.07981 -0.00193 0.00000 -0.00181 -0.00182 2.07799 A65 2.10130 0.00096 0.00000 0.00090 0.00091 2.10220 A66 2.10208 0.00097 0.00000 0.00091 0.00092 2.10299 A67 2.09454 0.00152 0.00000 0.00120 0.00119 2.09573 A68 2.09376 0.00034 0.00000 0.00047 0.00047 2.09424 A69 2.09472 -0.00185 0.00000 -0.00165 -0.00165 2.09307 A70 2.13210 0.00263 0.00000 0.00226 0.00226 2.13436 A71 2.11421 -0.00607 0.00000 -0.00573 -0.00573 2.10848 A72 2.03571 0.00344 0.00000 0.00347 0.00347 2.03917 A73 2.10788 0.00115 0.00000 0.00096 0.00096 2.10884 A74 2.15541 0.00353 0.00000 0.00291 0.00291 2.15832 A75 2.01988 -0.00468 0.00000 -0.00387 -0.00386 2.01602 A76 2.13784 0.00252 0.00000 0.00208 0.00208 2.13992 A77 2.11769 -0.00606 0.00000 -0.00568 -0.00568 2.11201 A78 2.02697 0.00353 0.00000 0.00359 0.00359 2.03056 A79 2.09762 0.00088 0.00000 0.00067 0.00066 2.09828 A80 2.09639 -0.00206 0.00000 -0.00189 -0.00189 2.09450 A81 2.08914 0.00118 0.00000 0.00123 0.00123 2.09037 A82 2.07467 -0.00139 0.00000 -0.00123 -0.00124 2.07343 A83 2.10386 0.00068 0.00000 0.00060 0.00061 2.10447 A84 2.10463 0.00071 0.00000 0.00063 0.00063 2.10526 A85 2.09791 0.00145 0.00000 0.00128 0.00128 2.09919 A86 2.08985 0.00089 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0.00000 -0.00044 -0.00044 -0.03728 D162 3.08160 0.00017 0.00000 0.00016 0.00016 3.08177 D163 -3.11494 -0.00083 0.00000 -0.00113 -0.00113 -3.11607 D164 0.00349 -0.00037 0.00000 -0.00052 -0.00052 0.00298 D165 -0.05985 0.00052 0.00000 0.00061 0.00060 -0.05925 D166 3.09806 0.00079 0.00000 0.00092 0.00092 3.09898 D167 3.10527 -0.00007 0.00000 -0.00012 -0.00012 3.10514 D168 -0.02001 0.00020 0.00000 0.00019 0.00020 -0.01981 D169 3.06568 0.00102 0.00000 0.00127 0.00127 3.06695 D170 -0.03391 0.00062 0.00000 0.00078 0.00078 -0.03313 D171 0.01050 -0.00122 0.00000 -0.00155 -0.00155 0.00896 D172 -3.08909 -0.00162 0.00000 -0.00204 -0.00203 -3.09112 D173 -3.07551 -0.00153 0.00000 -0.00196 -0.00196 -3.07747 D174 0.09731 -0.00121 0.00000 -0.00153 -0.00153 0.09578 D175 -0.02555 0.00079 0.00000 0.00098 0.00098 -0.02457 D176 -3.13592 0.00110 0.00000 0.00141 0.00141 -3.13451 D177 0.00709 0.00071 0.00000 0.00093 0.00093 0.00802 D178 -3.12347 0.00008 0.00000 0.00010 0.00010 -3.12338 D179 3.10765 0.00092 0.00000 0.00123 0.00124 3.10889 D180 -0.02291 0.00029 0.00000 0.00040 0.00041 -0.02250 D181 -0.01004 0.00018 0.00000 0.00024 0.00024 -0.00980 D182 3.14121 -0.00035 0.00000 -0.00046 -0.00046 3.14075 D183 3.12054 0.00081 0.00000 0.00106 0.00106 3.12160 D184 -0.01140 0.00027 0.00000 0.00036 0.00036 -0.01103 D185 -0.00480 -0.00059 0.00000 -0.00078 -0.00078 -0.00558 D186 3.14152 -0.00045 0.00000 -0.00060 -0.00060 3.14092 D187 3.12714 -0.00006 0.00000 -0.00008 -0.00008 3.12707 D188 -0.00972 0.00008 0.00000 0.00010 0.00010 -0.00962 D189 0.02306 0.00019 0.00000 0.00023 0.00023 0.02329 D190 3.13436 -0.00024 0.00000 -0.00030 -0.00031 3.13405 D191 -3.12327 0.00006 0.00000 0.00006 0.00006 -3.12321 D192 -0.01197 -0.00037 0.00000 -0.00048 -0.00048 -0.01245 Item Value Threshold Converged? Maximum Force 0.140709 0.000450 NO RMS Force 0.027420 0.000300 NO Maximum Displacement 0.246928 0.001800 NO RMS Displacement 0.072764 0.001200 NO Predicted change in Energy=-1.425675D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C42H30 Framework group C1[X(C42H30)] Deg. of freedom 210 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.471261 1.318105 0.025215 2 6 0 1.438790 0.353533 0.230926 3 6 0 1.027438 -0.964180 0.107027 4 6 0 -0.303272 -1.275295 0.291292 5 6 0 -1.217147 -0.283832 0.607874 6 6 0 -0.855099 1.009065 0.270873 7 6 0 -1.877210 1.940486 0.057087 8 6 0 -1.941352 2.673306 -1.099042 9 6 0 -2.937002 3.564459 -1.343951 10 6 0 -3.922959 3.750995 -0.430550 11 6 0 -3.894934 3.034310 0.721468 12 6 0 -2.891744 2.147215 0.952219 13 1 0 -2.898916 1.631304 1.921152 14 1 0 -4.683298 3.181147 1.474456 15 1 0 -4.735569 4.466755 -0.624253 16 1 0 -2.956444 4.120357 -2.293461 17 1 0 -1.211922 2.523853 -1.906524 18 6 0 -2.565785 -0.628313 0.671759 19 6 0 -3.360714 -0.621092 -0.437877 20 6 0 -4.667623 -0.984885 -0.362182 21 6 0 -5.204732 -1.358028 0.828467 22 6 0 -4.430805 -1.360257 1.944574 23 6 0 -3.124938 -0.992414 1.863865 24 1 0 -2.515011 -0.994317 2.780725 25 1 0 -4.859815 -1.663734 2.911330 26 1 0 -6.260714 -1.658935 0.887929 27 1 0 -5.288536 -0.985824 -1.269979 28 1 0 -2.943112 -0.341100 -1.416305 29 6 0 -0.807079 -2.503738 -0.149431 30 6 0 -1.626050 -3.323175 0.575316 31 6 0 -2.134483 -4.475400 0.064237 32 6 0 -1.828607 -4.853671 -1.202485 33 6 0 -1.009516 -4.067397 -1.945512 34 6 0 -0.512832 -2.916584 -1.423018 35 1 0 0.103935 -2.294700 -2.088453 36 1 0 -0.760872 -4.353374 -2.978163 37 1 0 -2.236988 -5.786135 -1.619873 38 1 0 -2.782560 -5.112140 0.684176 39 1 0 -1.856892 -3.102074 1.622943 40 6 0 1.957918 -1.957303 -0.230604 41 6 0 3.009864 -1.680112 -1.066162 42 6 0 3.930177 -2.614776 -1.419368 43 6 0 3.835611 -3.881348 -0.941337 44 6 0 2.811432 -4.190221 -0.106962 45 6 0 1.897638 -3.244585 0.235274 46 1 0 1.136133 -3.554274 0.962547 47 1 0 2.732897 -5.205414 0.309612 48 1 0 4.580110 -4.641321 -1.219584 49 1 0 4.751347 -2.348160 -2.101131 50 1 0 3.127013 -0.684879 -1.518318 51 6 0 2.735222 0.644743 0.707644 52 6 0 3.395986 -0.288648 1.478419 53 6 0 4.633761 -0.130447 2.014766 54 6 0 5.302645 1.035348 1.845970 55 6 0 4.665686 2.028214 1.180525 56 6 0 3.420301 1.834437 0.667728 57 1 0 3.037410 2.740177 0.203892 58 1 0 5.160766 3.005865 1.077120 59 1 0 6.299639 1.189398 2.284827 60 1 0 5.083568 -0.933214 2.618818 61 1 0 2.927351 -1.232183 1.780909 62 6 0 0.817723 2.615754 -0.335407 63 6 0 1.551529 2.799458 -1.477480 64 6 0 1.850866 4.043774 -1.934090 65 6 0 1.428742 5.138487 -1.250139 66 6 0 0.697972 4.978844 -0.116662 67 6 0 0.386687 3.732223 0.325041 68 1 0 -0.200321 3.644743 1.250521 69 1 0 0.353170 5.860787 0.442887 70 1 0 1.669272 6.147776 -1.615423 71 1 0 2.427190 4.164836 -2.863383 72 1 0 1.880975 1.932441 -2.070822 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1067965 0.1003721 0.0595883 Standard basis: 6-31G(d) (6D, 7F) There are 690 symmetry adapted cartesian basis functions of A symmetry. There are 690 symmetry adapted basis functions of A symmetry. 690 basis functions, 1296 primitive gaussians, 690 cartesian basis functions 141 alpha electrons 141 beta electrons nuclear repulsion energy 4783.1826258245 Hartrees. NAtoms= 72 NActive= 72 NUniq= 72 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 690 RedAO= T EigKep= 1.73D-04 NBF= 690 NBsUse= 690 1.00D-06 EigRej= -1.00D+00 NBFU= 690 Initial guess from the checkpoint file: "/scratch/webmo-5066/610743/Gau-11051.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999664 0.001832 0.000275 0.025849 Ang= 2.97 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1618.39081815 A.U. after 13 cycles NFock= 13 Conv=0.30D-08 -V/T= 2.0066 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.023862738 -0.027769404 0.013874687 2 6 0.015904992 0.003327109 -0.014608140 3 6 0.000709286 -0.017266101 -0.019878452 4 6 -0.031386821 -0.010261995 -0.007511614 5 6 -0.034954961 0.031420963 0.020143970 6 6 -0.000113095 -0.005654078 0.033204821 7 6 -0.003365810 -0.000797898 -0.037107410 8 6 -0.005799296 0.047004158 0.014851473 9 6 -0.007567648 0.037815585 -0.021555892 10 6 0.002814697 0.000541624 -0.049455513 11 6 0.011443995 -0.037076384 -0.022528775 12 6 0.003130129 -0.047359775 0.015108243 13 1 -0.001949039 0.008813208 -0.000784633 14 1 -0.001795363 0.005879002 0.005212262 15 1 -0.000643571 -0.000338712 0.007686119 16 1 0.001196428 -0.006417409 0.005127225 17 1 0.000589312 -0.009434209 0.000182209 18 6 0.028908725 -0.023217187 -0.019146863 19 6 -0.006148577 0.043895198 -0.003757460 20 6 0.022761710 0.031905630 -0.022849097 21 6 0.040728304 -0.013758465 -0.023366214 22 6 0.014096216 -0.044204501 0.001393959 23 6 -0.018029769 -0.033477246 0.019227319 24 1 0.002507136 0.007038292 -0.003273694 25 1 -0.003009813 0.007275560 -0.000451707 26 1 -0.006297498 0.002002660 0.003465677 27 1 -0.004388760 -0.005049568 0.003994624 28 1 0.000471982 -0.008707688 0.001125825 29 6 0.034843137 0.005142097 0.016395890 30 6 -0.002997422 -0.048982936 -0.000482343 31 6 0.032207109 -0.030110596 0.004507655 32 6 0.046556929 0.012649196 0.013693110 33 6 0.008128278 0.043092093 0.007807803 34 6 -0.024407137 0.040878363 -0.008048732 35 1 0.002704685 -0.009322818 0.000717777 36 1 -0.002525718 -0.007359761 -0.001521270 37 1 -0.007156218 -0.002093544 -0.002192375 38 1 -0.006382216 0.004570325 -0.001094554 39 1 -0.001796172 0.008061365 -0.000207452 40 6 0.002875819 0.011858993 0.030827623 41 6 -0.027628979 0.031546511 -0.025429755 42 6 -0.025432874 0.034844728 0.010722052 43 6 0.004017749 0.019248683 0.045637432 44 6 0.028059387 -0.018375226 0.028445968 45 6 0.026460586 -0.042528454 0.000601988 46 1 -0.005726754 0.007113705 -0.003032400 47 1 -0.004515638 0.002513299 -0.006268718 48 1 -0.000452786 -0.002745175 -0.006966365 49 1 0.003889250 -0.006186790 -0.003344317 50 1 0.006160803 -0.006850010 0.001975663 51 6 -0.030889334 -0.005945246 0.019680080 52 6 0.042430092 -0.027146917 0.027970793 53 6 0.006261233 -0.019353007 0.035993442 54 6 -0.040146418 -0.007238848 0.029669450 55 6 -0.040065495 0.005372490 -0.008185524 56 6 -0.025190830 0.025354488 -0.047051018 57 1 0.009528275 -0.000324100 0.005525898 58 1 0.009122828 -0.000752238 -0.000561612 59 1 0.006084825 0.002730156 -0.004184470 60 1 0.001615937 0.003886129 -0.008031245 61 1 -0.002869528 0.007825931 -0.008371875 62 6 -0.026805035 0.013869865 -0.018220072 63 6 0.017485500 0.033548133 0.022984180 64 6 -0.011815771 0.044193712 0.009049414 65 6 -0.037494897 0.018712741 -0.026789155 66 6 -0.020696474 -0.025932454 -0.030810462 67 6 0.003440032 -0.046201087 -0.008580277 68 1 -0.000024178 0.008436318 0.003764304 69 1 0.003993425 0.003875707 0.005714899 70 1 0.005766238 -0.002902358 0.004212646 71 1 0.002452214 -0.007484315 -0.000644462 72 1 -0.002740085 -0.007617518 -0.004202564 ------------------------------------------------------------------- Cartesian Forces: Max 0.049455513 RMS 0.019966736 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.090469032 RMS 0.017416932 Search for a local minimum. Step number 2 out of a maximum of 406 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.35D-01 DEPred=-1.43D-01 R= 9.50D-01 TightC=F SS= 1.41D+00 RLast= 3.09D-01 DXNew= 5.0454D-01 9.2749D-01 Trust test= 9.50D-01 RLast= 3.09D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.14520015 RMS(Int)= 0.00069181 Iteration 2 RMS(Cart)= 0.00208265 RMS(Int)= 0.00003573 Iteration 3 RMS(Cart)= 0.00000185 RMS(Int)= 0.00003573 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003573 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61085 0.05000 0.08664 0.00000 0.08659 2.69744 R2 2.61513 0.04595 0.09109 0.00000 0.09105 2.70618 R3 2.62799 0.08567 0.14736 0.00000 0.14736 2.77535 R4 2.61912 0.05185 0.09814 0.00000 0.09815 2.71727 R5 2.66766 0.07822 0.14131 0.00000 0.14131 2.80897 R6 2.60586 0.04644 0.08888 0.00000 0.08893 2.69479 R7 2.64972 0.07961 0.14400 0.00000 0.14400 2.79372 R8 2.61738 0.05304 0.10188 0.00000 0.10192 2.71930 R9 2.64368 0.08606 0.15181 0.00000 0.15181 2.79549 R10 2.61591 0.05121 0.09774 0.00000 0.09774 2.71365 R11 2.63315 0.09047 0.15409 0.00000 0.15409 2.78724 R12 2.64424 0.08312 0.14756 0.00000 0.14756 2.79180 R13 2.58953 0.04143 0.07302 0.00000 0.07305 2.66258 R14 2.58642 0.04187 0.07266 0.00000 0.07268 2.65911 R15 2.56715 0.03795 0.06241 0.00000 0.06242 2.62956 R16 2.07563 -0.00818 -0.01608 0.00000 -0.01608 2.05956 R17 2.56419 0.04114 0.06599 0.00000 0.06596 2.63015 R18 2.07953 -0.00820 -0.01464 0.00000 -0.01464 2.06489 R19 2.56444 0.04026 0.06433 0.00000 0.06430 2.62875 R20 2.07884 -0.00772 -0.01360 0.00000 -0.01360 2.06524 R21 2.56792 0.03771 0.06211 0.00000 0.06211 2.63003 R22 2.07876 -0.00792 -0.01408 0.00000 -0.01408 2.06468 R23 2.07444 -0.00840 -0.01627 0.00000 -0.01627 2.05817 R24 2.57950 0.04122 0.06960 0.00000 0.06963 2.64913 R25 2.58163 0.04099 0.06999 0.00000 0.07002 2.65165 R26 2.56759 0.03811 0.06296 0.00000 0.06295 2.63054 R27 2.07879 -0.00851 -0.01550 0.00000 -0.01550 2.06329 R28 2.56708 0.03966 0.06406 0.00000 0.06402 2.63111 R29 2.07838 -0.00778 -0.01384 0.00000 -0.01384 2.06454 R30 2.56660 0.03895 0.06303 0.00000 0.06300 2.62960 R31 2.07799 -0.00746 -0.01319 0.00000 -0.01319 2.06481 R32 2.56830 0.03927 0.06460 0.00000 0.06460 2.63290 R33 2.07936 -0.00787 -0.01392 0.00000 -0.01392 2.06544 R34 2.08097 -0.00781 -0.01405 0.00000 -0.01405 2.06692 R35 2.58240 0.04203 0.07260 0.00000 0.07263 2.65503 R36 2.59041 0.04152 0.07283 0.00000 0.07286 2.66327 R37 2.56845 0.03867 0.06379 0.00000 0.06379 2.63224 R38 2.06983 -0.00754 -0.01558 0.00000 -0.01558 2.05425 R39 2.56421 0.03990 0.06396 0.00000 0.06393 2.62813 R40 2.07850 -0.00783 -0.01390 0.00000 -0.01390 2.06460 R41 2.56420 0.04109 0.06565 0.00000 0.06562 2.62982 R42 2.07911 -0.00777 -0.01369 0.00000 -0.01369 2.06542 R43 2.56618 0.03809 0.06265 0.00000 0.06265 2.62883 R44 2.07868 -0.00786 -0.01398 0.00000 -0.01398 2.06469 R45 2.07865 -0.00867 -0.01631 0.00000 -0.01631 2.06234 R46 2.59215 0.04143 0.07305 0.00000 0.07308 2.66523 R47 2.58953 0.04173 0.07310 0.00000 0.07313 2.66265 R48 2.56706 0.03691 0.06057 0.00000 0.06056 2.62762 R49 2.07754 -0.00826 -0.01568 0.00000 -0.01568 2.06186 R50 2.56450 0.04101 0.06569 0.00000 0.06566 2.63017 R51 2.07888 -0.00791 -0.01406 0.00000 -0.01406 2.06482 R52 2.56372 0.04135 0.06617 0.00000 0.06614 2.62986 R53 2.07806 -0.00750 -0.01318 0.00000 -0.01318 2.06488 R54 2.56778 0.03751 0.06192 0.00000 0.06193 2.62971 R55 2.07897 -0.00799 -0.01422 0.00000 -0.01422 2.06475 R56 2.07416 -0.00835 -0.01629 0.00000 -0.01629 2.05788 R57 2.60613 0.04259 0.07662 0.00000 0.07663 2.68276 R58 2.59540 0.04391 0.07650 0.00000 0.07652 2.67192 R59 2.56668 0.03531 0.05810 0.00000 0.05809 2.62477 R60 2.07128 -0.00828 -0.01667 0.00000 -0.01667 2.05461 R61 2.55985 0.04356 0.06984 0.00000 0.06981 2.62965 R62 2.08011 -0.00856 -0.01538 0.00000 -0.01538 2.06473 R63 2.55939 0.04129 0.06611 0.00000 0.06610 2.62549 R64 2.07898 -0.00775 -0.01363 0.00000 -0.01363 2.06535 R65 2.57134 0.03852 0.06369 0.00000 0.06370 2.63504 R66 2.08007 -0.00843 -0.01511 0.00000 -0.01511 2.06497 R67 2.05460 -0.00779 -0.01397 0.00000 -0.01397 2.04064 R68 2.58868 0.04221 0.07261 0.00000 0.07264 2.66132 R69 2.58312 0.04082 0.07045 0.00000 0.07048 2.65359 R70 2.56781 0.03770 0.06230 0.00000 0.06230 2.63011 R71 2.08068 -0.00849 -0.01548 0.00000 -0.01548 2.06520 R72 2.56639 0.04054 0.06518 0.00000 0.06515 2.63154 R73 2.07904 -0.00787 -0.01391 0.00000 -0.01391 2.06512 R74 2.56633 0.04020 0.06507 0.00000 0.06504 2.63137 R75 2.07866 -0.00771 -0.01361 0.00000 -0.01361 2.06504 R76 2.56757 0.03852 0.06329 0.00000 0.06329 2.63086 R77 2.07853 -0.00795 -0.01416 0.00000 -0.01416 2.06438 R78 2.07762 -0.00868 -0.01637 0.00000 -0.01637 2.06125 A1 2.08157 -0.00279 -0.00688 0.00000 -0.00692 2.07466 A2 2.11250 -0.00105 -0.01893 0.00000 -0.01892 2.09358 A3 2.08655 0.00376 0.02531 0.00000 0.02530 2.11185 A4 2.02931 0.00522 0.01536 0.00000 0.01526 2.04457 A5 2.15243 -0.00314 -0.02823 0.00000 -0.02820 2.12423 A6 2.09311 -0.00254 0.01150 0.00000 0.01149 2.10460 A7 2.08170 -0.00160 -0.00722 0.00000 -0.00715 2.07455 A8 2.09204 -0.00025 0.00321 0.00000 0.00318 2.09522 A9 2.10919 0.00188 0.00406 0.00000 0.00403 2.11322 A10 2.10106 -0.00399 -0.00905 0.00000 -0.00898 2.09208 A11 2.09849 0.00151 0.00404 0.00000 0.00400 2.10249 A12 2.05213 0.00311 0.00627 0.00000 0.00623 2.05836 A13 2.02680 0.00541 0.01271 0.00000 0.01276 2.03955 A14 2.06249 -0.00044 0.00227 0.00000 0.00216 2.06465 A15 2.08887 -0.00147 -0.00593 0.00000 -0.00614 2.08272 A16 2.09724 -0.00181 -0.00700 0.00000 -0.00699 2.09025 A17 2.12273 -0.00336 0.00357 0.00000 0.00354 2.12627 A18 2.05766 0.00538 0.00409 0.00000 0.00408 2.06174 A19 2.11656 0.00064 0.00831 0.00000 0.00828 2.12484 A20 2.14370 -0.00086 -0.00040 0.00000 -0.00043 2.14327 A21 2.02230 0.00023 -0.00793 0.00000 -0.00787 2.01443 A22 2.13794 -0.00100 0.00182 0.00000 0.00185 2.13979 A23 2.11344 -0.00407 -0.00984 0.00000 -0.00985 2.10358 A24 2.03024 0.00508 0.00798 0.00000 0.00796 2.03820 A25 2.09598 0.00112 0.00311 0.00000 0.00309 2.09907 A26 2.09426 -0.00190 -0.00438 0.00000 -0.00437 2.08990 A27 2.09271 0.00079 0.00131 0.00000 0.00132 2.09403 A28 2.07583 -0.00067 -0.00254 0.00000 -0.00259 2.07324 A29 2.10326 0.00048 0.00166 0.00000 0.00168 2.10495 A30 2.10407 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-0.00089 0.00000 -0.00090 -0.03818 D162 3.08177 0.00060 0.00033 0.00000 0.00034 3.08210 D163 -3.11607 -0.00086 -0.00225 0.00000 -0.00226 -3.11833 D164 0.00298 -0.00035 -0.00104 0.00000 -0.00103 0.00195 D165 -0.05925 0.00085 0.00121 0.00000 0.00121 -0.05804 D166 3.09898 0.00090 0.00185 0.00000 0.00186 3.10084 D167 3.10514 0.00023 -0.00024 0.00000 -0.00024 3.10490 D168 -0.01981 0.00029 0.00039 0.00000 0.00041 -0.01940 D169 3.06695 0.00056 0.00254 0.00000 0.00251 3.06946 D170 -0.03313 -0.00009 0.00156 0.00000 0.00155 -0.03158 D171 0.00896 -0.00045 -0.00309 0.00000 -0.00307 0.00589 D172 -3.09112 -0.00111 -0.00407 0.00000 -0.00404 -3.09516 D173 -3.07747 -0.00096 -0.00391 0.00000 -0.00390 -3.08136 D174 0.09578 -0.00090 -0.00305 0.00000 -0.00304 0.09274 D175 -0.02457 0.00024 0.00196 0.00000 0.00194 -0.02264 D176 -3.13451 0.00030 0.00282 0.00000 0.00279 -3.13172 D177 0.00802 0.00029 0.00185 0.00000 0.00186 0.00988 D178 -3.12338 -0.00019 0.00019 0.00000 0.00020 -3.12317 D179 3.10889 0.00078 0.00247 0.00000 0.00248 3.11137 D180 -0.02250 0.00031 0.00081 0.00000 0.00082 -0.02168 D181 -0.00980 0.00008 0.00049 0.00000 0.00050 -0.00930 D182 3.14075 -0.00021 -0.00092 0.00000 -0.00092 3.13984 D183 3.12160 0.00054 0.00213 0.00000 0.00214 3.12374 D184 -0.01103 0.00025 0.00072 0.00000 0.00073 -0.01030 D185 -0.00558 -0.00027 -0.00155 0.00000 -0.00155 -0.00713 D186 3.14092 -0.00017 -0.00120 0.00000 -0.00121 3.13972 D187 3.12707 0.00001 -0.00015 0.00000 -0.00015 3.12692 D188 -0.00962 0.00012 0.00020 0.00000 0.00020 -0.00942 D189 0.02329 0.00015 0.00046 0.00000 0.00046 0.02375 D190 3.13405 -0.00002 -0.00061 0.00000 -0.00062 3.13343 D191 -3.12321 0.00005 0.00012 0.00000 0.00012 -3.12309 D192 -0.01245 -0.00012 -0.00096 0.00000 -0.00096 -0.01341 Item Value Threshold Converged? Maximum Force 0.090469 0.000450 NO RMS Force 0.017417 0.000300 NO Maximum Displacement 0.494104 0.001800 NO RMS Displacement 0.145897 0.001200 NO Predicted change in Energy=-8.953550D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C42H30 Framework group C1[X(C42H30)] Deg. of freedom 210 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.635989 1.295088 -0.003760 2 6 0 1.506941 0.186588 0.220321 3 6 0 0.939936 -1.128917 0.095601 4 6 0 -0.463871 -1.294156 0.284176 5 6 0 -1.282954 -0.155049 0.603915 6 6 0 -0.764349 1.136581 0.250582 7 6 0 -1.725560 2.236687 0.030539 8 6 0 -1.746488 2.973760 -1.170085 9 6 0 -2.663376 3.993026 -1.408189 10 6 0 -3.614248 4.320187 -0.445919 11 6 0 -3.629878 3.608841 0.749415 12 6 0 -2.708001 2.590605 0.973721 13 1 0 -2.738244 2.098002 1.944621 14 1 0 -4.363672 3.856034 1.520246 15 1 0 -4.339583 5.116951 -0.628791 16 1 0 -2.647538 4.524309 -2.362897 17 1 0 -1.068298 2.722936 -1.985537 18 6 0 -2.742435 -0.347130 0.696001 19 6 0 -3.573546 -0.262622 -0.429755 20 6 0 -4.946586 -0.470517 -0.333490 21 6 0 -5.528027 -0.763034 0.897333 22 6 0 -4.725761 -0.840957 2.031632 23 6 0 -3.352484 -0.630052 1.927562 24 1 0 -2.738388 -0.688681 2.830763 25 1 0 -5.171831 -1.071768 3.002383 26 1 0 -6.605005 -0.931784 0.971646 27 1 0 -5.567649 -0.411344 -1.230344 28 1 0 -3.138541 -0.051503 -1.408698 29 6 0 -1.140817 -2.529891 -0.166446 30 6 0 -2.046467 -3.285753 0.596730 31 6 0 -2.700235 -4.405548 0.087932 32 6 0 -2.466816 -4.822595 -1.218118 33 6 0 -1.568994 -4.104212 -2.002026 34 6 0 -0.924649 -2.986258 -1.482211 35 1 0 -0.268191 -2.430757 -2.154156 36 1 0 -1.379271 -4.407954 -3.034256 37 1 0 -2.977850 -5.700906 -1.620618 38 1 0 -3.388152 -4.966988 0.724482 39 1 0 -2.219840 -3.042853 1.642028 40 6 0 1.804095 -2.277826 -0.249102 41 6 0 2.889077 -2.128111 -1.137677 42 6 0 3.723637 -3.181895 -1.493312 43 6 0 3.513203 -4.452846 -0.966453 44 6 0 2.456760 -4.641418 -0.080398 45 6 0 1.627242 -3.578332 0.263473 46 1 0 0.859463 -3.784350 1.007752 47 1 0 2.287147 -5.625330 0.363408 48 1 0 4.168507 -5.283954 -1.238114 49 1 0 4.543724 -3.011898 -2.195060 50 1 0 3.084628 -1.165125 -1.611911 51 6 0 2.884465 0.369516 0.748032 52 6 0 3.443785 -0.628056 1.589121 53 6 0 4.705486 -0.565224 2.166523 54 6 0 5.509944 0.554111 1.975846 55 6 0 4.976850 1.608072 1.244228 56 6 0 3.701982 1.521465 0.686035 57 1 0 3.407776 2.429774 0.181545 58 1 0 5.558374 2.525116 1.122059 59 1 0 6.499865 0.624961 2.433609 60 1 0 5.052522 -1.383701 2.801700 61 1 0 2.869471 -1.499215 1.894676 62 6 0 1.192575 2.599520 -0.385354 63 6 0 1.953309 2.691624 -1.566936 64 6 0 2.440138 3.908528 -2.035166 65 6 0 2.189220 5.079366 -1.324264 66 6 0 1.439955 5.018012 -0.152179 67 6 0 0.940054 3.799473 0.298884 68 1 0 0.364207 3.790150 1.225215 69 1 0 1.238431 5.929930 0.414543 70 1 0 2.570072 6.037720 -1.685736 71 1 0 3.012591 3.945411 -2.965319 72 1 0 2.140676 1.792898 -2.159826 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0986737 0.0931380 0.0553088 Standard basis: 6-31G(d) (6D, 7F) There are 690 symmetry adapted cartesian basis functions of A symmetry. There are 690 symmetry adapted basis functions of A symmetry. 690 basis functions, 1296 primitive gaussians, 690 cartesian basis functions 141 alpha electrons 141 beta electrons nuclear repulsion energy 4615.8556640152 Hartrees. NAtoms= 72 NActive= 72 NUniq= 72 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 690 RedAO= T EigKep= 2.85D-04 NBF= 690 NBsUse= 690 1.00D-06 EigRej= -1.00D+00 NBFU= 690 Initial guess from the checkpoint file: "/scratch/webmo-5066/610743/Gau-11051.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.998380 0.003743 0.000431 0.056773 Ang= 6.52 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1618.49889658 A.U. after 13 cycles NFock= 13 Conv=0.93D-08 -V/T= 2.0099 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.012203779 -0.022769914 0.005508372 2 6 0.008119018 -0.001400006 -0.006446209 3 6 0.000691256 -0.011714950 -0.009843661 4 6 -0.016800631 0.002002074 -0.010934822 5 6 -0.012664062 0.039762662 0.006761604 6 6 0.003894024 -0.000077835 0.019157682 7 6 -0.002616216 -0.000671963 -0.021030377 8 6 0.002390644 0.010920228 0.005530089 9 6 0.001071417 0.002696586 -0.003231604 10 6 0.000381672 0.000386604 -0.006879477 11 6 0.000194757 -0.003220416 -0.003328099 12 6 -0.005429378 -0.011483666 0.004918051 13 1 0.000373378 0.003849593 0.001439541 14 1 -0.000611700 0.002764629 0.002981362 15 1 -0.000404574 -0.000082987 0.003946531 16 1 0.000230137 -0.002929760 0.002896153 17 1 -0.001750972 -0.004384079 0.002324390 18 6 0.012996136 -0.014586100 -0.008112906 19 6 -0.000350657 0.008573174 0.001266643 20 6 0.002398252 0.003908601 -0.002147295 21 6 0.006057188 -0.002352355 -0.003565729 22 6 0.001568027 -0.005121276 -0.000157493 23 6 -0.004387318 -0.005017905 0.004353913 24 1 0.001241569 0.003499239 -0.001308893 25 1 -0.001888164 0.003577968 -0.000089614 26 1 -0.003189000 0.001086356 0.001736093 27 1 -0.002462344 -0.002231681 0.001991927 28 1 -0.000347387 -0.004004957 0.000449492 29 6 0.018983465 0.003556534 0.009408141 30 6 -0.004131385 -0.010874196 0.003852672 31 6 0.003437757 -0.002002893 0.002027369 32 6 0.006818691 0.001575903 0.002039237 33 6 0.001759691 0.003817969 -0.000121061 34 6 -0.005246836 0.008778954 -0.006353334 35 1 -0.000559916 -0.004879834 0.001133942 36 1 -0.001729219 -0.003548759 -0.000591985 37 1 -0.003698616 -0.001041085 -0.001162250 38 1 -0.003421772 0.001946438 -0.000890545 39 1 -0.002006350 0.002039732 -0.002620289 40 6 -0.000520437 0.006354425 0.017573589 41 6 -0.003320991 0.008713747 -0.009161153 42 6 -0.001259241 0.003652308 0.002357086 43 6 0.000395035 0.002524600 0.006139329 44 6 0.001247617 -0.001025416 0.003728967 45 6 0.002265309 -0.013075779 0.000454240 46 1 -0.001294983 0.003050923 -0.004069879 47 1 -0.001842156 0.001105080 -0.003511956 48 1 -0.000139414 -0.001426003 -0.003617068 49 1 0.001637789 -0.003176007 -0.001973007 50 1 0.001947166 -0.004670211 -0.000535220 51 6 -0.018588883 -0.008403147 0.015036409 52 6 0.013320222 -0.008097385 0.006501164 53 6 -0.003976932 -0.001871789 0.001507409 54 6 -0.004768725 -0.001857595 0.002810549 55 6 -0.003045489 -0.003532804 0.004169879 56 6 -0.008115506 0.011112157 -0.010011561 57 1 0.006551462 0.001387843 0.002342672 58 1 0.004697833 -0.000040558 -0.000959617 59 1 0.003264393 0.001889474 -0.001828996 60 1 0.001412161 0.002094036 -0.003707820 61 1 0.002670945 0.006690523 -0.004665424 62 6 -0.008384221 0.010333900 -0.014754406 63 6 0.007290068 0.007975263 -0.000155667 64 6 -0.000902169 0.005045876 0.001155626 65 6 -0.005895638 0.002176460 -0.004051290 66 6 -0.003030204 -0.002170436 -0.002855239 67 6 0.000355626 -0.010730975 0.001792615 68 1 0.001469663 0.003488867 0.001633585 69 1 0.002348283 0.001656819 0.002722164 70 1 0.002992313 -0.001490887 0.002055655 71 1 0.001388140 -0.003827860 0.000043783 72 1 -0.001283398 -0.004202078 -0.001073980 ------------------------------------------------------------------- Cartesian Forces: Max 0.039762662 RMS 0.006630675 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017327177 RMS 0.003596907 Search for a local minimum. Step number 3 out of a maximum of 406 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02433 0.02572 0.02613 0.02622 0.02624 Eigenvalues --- 0.02635 0.02640 0.02650 0.02657 0.02670 Eigenvalues --- 0.02680 0.02701 0.02707 0.02711 0.02716 Eigenvalues --- 0.02727 0.02739 0.02748 0.02750 0.02760 Eigenvalues --- 0.02764 0.02768 0.02768 0.02771 0.02777 Eigenvalues --- 0.02784 0.02798 0.02799 0.02799 0.02800 Eigenvalues --- 0.02802 0.02810 0.02816 0.02818 0.02823 Eigenvalues --- 0.02825 0.02827 0.02835 0.02839 0.02840 Eigenvalues --- 0.02844 0.02846 0.02848 0.02859 0.02859 Eigenvalues --- 0.02861 0.02861 0.02863 0.02864 0.02865 Eigenvalues --- 0.02867 0.02867 0.02867 0.02872 0.02872 Eigenvalues --- 0.02873 0.02876 0.02876 0.02878 0.02879 Eigenvalues --- 0.02880 0.02886 0.02886 0.02890 0.02890 Eigenvalues --- 0.02910 0.02933 0.03018 0.03149 0.15936 Eigenvalues --- 0.15966 0.15970 0.15973 0.15974 0.15980 Eigenvalues --- 0.15981 0.15987 0.15989 0.15992 0.15993 Eigenvalues --- 0.15995 0.15996 0.15997 0.15997 0.15997 Eigenvalues --- 0.15998 0.15998 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.21948 Eigenvalues --- 0.21993 0.21998 0.21999 0.21999 0.22000 Eigenvalues --- 0.22000 0.22000 0.22001 0.22002 0.22002 Eigenvalues --- 0.22002 0.22225 0.23251 0.23437 0.23450 Eigenvalues --- 0.23452 0.23453 0.23467 0.23510 0.24137 Eigenvalues --- 0.24237 0.24578 0.24594 0.24787 0.24898 Eigenvalues --- 0.24909 0.24966 0.24972 0.24986 0.24996 Eigenvalues --- 0.25000 0.25006 0.33115 0.33137 0.33151 Eigenvalues --- 0.33162 0.33200 0.33212 0.33222 0.33233 Eigenvalues --- 0.33245 0.33255 0.33260 0.33263 0.33267 Eigenvalues --- 0.33270 0.33271 0.33275 0.33278 0.33280 Eigenvalues --- 0.33287 0.33290 0.33295 0.33298 0.33333 Eigenvalues --- 0.33339 0.33395 0.33458 0.33475 0.33634 Eigenvalues --- 0.33751 0.34702 0.47602 0.47705 0.48947 Eigenvalues --- 0.49249 0.49888 0.49996 0.50020 0.50072 Eigenvalues --- 0.50105 0.50245 0.50267 0.50343 0.50417 Eigenvalues --- 0.50487 0.50546 0.51288 0.52352 0.52489 Eigenvalues --- 0.53034 0.53157 0.53478 0.53867 0.54455 Eigenvalues --- 0.54530 0.54653 0.55162 0.55382 0.55470 Eigenvalues --- 0.55490 0.55862 0.56224 0.56259 0.56304 Eigenvalues --- 0.56369 0.56442 0.56452 0.56613 0.56686 Eigenvalues --- 0.56719 0.56744 0.56783 0.56847 0.56964 Eigenvalues --- 0.57166 0.57176 0.57214 0.57737 0.59067 RFO step: Lambda=-2.67492059D-02 EMin= 2.43294630D-02 Quartic linear search produced a step of 0.08350. Iteration 1 RMS(Cart)= 0.16442806 RMS(Int)= 0.00374933 Iteration 2 RMS(Cart)= 0.00926887 RMS(Int)= 0.00039299 Iteration 3 RMS(Cart)= 0.00002320 RMS(Int)= 0.00039291 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00039291 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69744 0.00267 0.00723 0.00291 0.00978 2.70722 R2 2.70618 -0.01109 0.00760 -0.02511 -0.01743 2.68875 R3 2.77535 0.01222 0.01230 0.01536 0.02766 2.80302 R4 2.71727 -0.00633 0.00820 -0.01483 -0.00678 2.71048 R5 2.80897 0.01155 0.01180 0.01603 0.02783 2.83681 R6 2.69479 -0.00919 0.00743 -0.02165 -0.01426 2.68053 R7 2.79372 0.00749 0.01202 0.00744 0.01947 2.81318 R8 2.71930 -0.00830 0.00851 -0.02262 -0.01401 2.70529 R9 2.79549 0.01143 0.01268 0.01425 0.02692 2.82242 R10 2.71365 -0.00808 0.00816 -0.02203 -0.01351 2.70015 R11 2.78724 0.01586 0.01287 0.02180 0.03466 2.82191 R12 2.79180 0.01021 0.01232 0.01225 0.02457 2.81637 R13 2.66258 -0.00175 0.00610 -0.00722 -0.00109 2.66149 R14 2.65911 -0.00077 0.00607 -0.00539 0.00071 2.65981 R15 2.62956 0.00190 0.00521 0.00012 0.00533 2.63489 R16 2.05956 -0.00243 -0.00134 -0.00603 -0.00737 2.05218 R17 2.63015 0.00411 0.00551 0.00413 0.00961 2.63976 R18 2.06489 -0.00397 -0.00122 -0.01064 -0.01186 2.05303 R19 2.62875 0.00434 0.00537 0.00467 0.01000 2.63875 R20 2.06524 -0.00396 -0.00114 -0.01067 -0.01180 2.05344 R21 2.63003 0.00172 0.00519 -0.00011 0.00508 2.63511 R22 2.06468 -0.00391 -0.00118 -0.01049 -0.01166 2.05302 R23 2.05817 -0.00261 -0.00136 -0.00652 -0.00788 2.05029 R24 2.64913 0.00103 0.00581 -0.00191 0.00391 2.65304 R25 2.65165 0.00019 0.00585 -0.00344 0.00241 2.65406 R26 2.63054 0.00143 0.00526 -0.00068 0.00458 2.63512 R27 2.06329 -0.00376 -0.00129 -0.00998 -0.01127 2.05202 R28 2.63111 0.00375 0.00535 0.00355 0.00890 2.64001 R29 2.06454 -0.00383 -0.00116 -0.01026 -0.01142 2.05312 R30 2.62960 0.00349 0.00526 0.00314 0.00840 2.63800 R31 2.06481 -0.00379 -0.00110 -0.01016 -0.01127 2.05354 R32 2.63290 0.00202 0.00539 0.00027 0.00566 2.63856 R33 2.06544 -0.00398 -0.00116 -0.01070 -0.01186 2.05358 R34 2.06692 -0.00370 -0.00117 -0.00991 -0.01108 2.05584 R35 2.65503 -0.00081 0.00606 -0.00545 0.00064 2.65567 R36 2.66327 -0.00119 0.00608 -0.00619 -0.00008 2.66318 R37 2.63224 0.00178 0.00533 -0.00011 0.00522 2.63746 R38 2.05425 -0.00131 -0.00130 -0.00279 -0.00409 2.05016 R39 2.62813 0.00402 0.00534 0.00410 0.00941 2.63754 R40 2.06460 -0.00387 -0.00116 -0.01036 -0.01152 2.05308 R41 2.62982 0.00447 0.00548 0.00479 0.01025 2.64007 R42 2.06542 -0.00401 -0.00114 -0.01081 -0.01195 2.05347 R43 2.62883 0.00166 0.00523 -0.00028 0.00496 2.63379 R44 2.06469 -0.00387 -0.00117 -0.01037 -0.01154 2.05316 R45 2.06234 -0.00329 -0.00136 -0.00856 -0.00992 2.05242 R46 2.66523 -0.00157 0.00610 -0.00690 -0.00077 2.66446 R47 2.66265 -0.00123 0.00611 -0.00628 -0.00013 2.66252 R48 2.62762 0.00185 0.00506 0.00018 0.00523 2.63286 R49 2.06186 -0.00299 -0.00131 -0.00769 -0.00900 2.05286 R50 2.63017 0.00432 0.00548 0.00454 0.00998 2.64015 R51 2.06482 -0.00392 -0.00117 -0.01050 -0.01168 2.05314 R52 2.62986 0.00438 0.00552 0.00460 0.01009 2.63995 R53 2.06488 -0.00389 -0.00110 -0.01045 -0.01155 2.05333 R54 2.62971 0.00161 0.00517 -0.00033 0.00485 2.63456 R55 2.06475 -0.00393 -0.00119 -0.01053 -0.01171 2.05304 R56 2.05788 -0.00244 -0.00136 -0.00603 -0.00739 2.05048 R57 2.68276 -0.00190 0.00640 -0.00762 -0.00122 2.68154 R58 2.67192 -0.00004 0.00639 -0.00397 0.00243 2.67435 R59 2.62477 0.00140 0.00485 -0.00067 0.00417 2.62893 R60 2.05461 -0.00178 -0.00139 -0.00408 -0.00547 2.04914 R61 2.62965 0.00388 0.00583 0.00317 0.00899 2.63864 R62 2.06473 -0.00401 -0.00128 -0.01071 -0.01200 2.05273 R63 2.62549 0.00372 0.00552 0.00326 0.00877 2.63426 R64 2.06535 -0.00403 -0.00114 -0.01085 -0.01199 2.05336 R65 2.63504 0.00214 0.00532 0.00072 0.00605 2.64109 R66 2.06497 -0.00400 -0.00126 -0.01071 -0.01198 2.05299 R67 2.04064 -0.00323 -0.00117 -0.00815 -0.00932 2.03132 R68 2.66132 0.00033 0.00607 -0.00338 0.00270 2.66402 R69 2.65359 -0.00056 0.00589 -0.00487 0.00103 2.65462 R70 2.63011 0.00133 0.00520 -0.00084 0.00437 2.63449 R71 2.06520 -0.00376 -0.00129 -0.00999 -0.01129 2.05391 R72 2.63154 0.00427 0.00544 0.00447 0.00990 2.64144 R73 2.06512 -0.00400 -0.00116 -0.01075 -0.01191 2.05321 R74 2.63137 0.00356 0.00543 0.00322 0.00864 2.64000 R75 2.06504 -0.00392 -0.00114 -0.01055 -0.01168 2.05336 R76 2.63086 0.00205 0.00528 0.00039 0.00567 2.63653 R77 2.06438 -0.00389 -0.00118 -0.01042 -0.01160 2.05277 R78 2.06125 -0.00322 -0.00137 -0.00833 -0.00969 2.05156 A1 2.07466 -0.00160 -0.00058 0.00196 0.00101 2.07567 A2 2.09358 0.01331 -0.00158 0.04862 0.04711 2.14069 A3 2.11185 -0.01161 0.00211 -0.04830 -0.04630 2.06555 A4 2.04457 -0.00164 0.00127 -0.00104 -0.00077 2.04380 A5 2.12423 0.01733 -0.00235 0.06193 0.05899 2.18322 A6 2.10460 -0.01613 0.00096 -0.06798 -0.06666 2.03794 A7 2.07455 0.00228 -0.00060 0.01372 0.01347 2.08803 A8 2.09522 -0.00302 0.00027 -0.01381 -0.01383 2.08139 A9 2.11322 0.00077 0.00034 0.00050 0.00055 2.11377 A10 2.09208 -0.00139 -0.00075 -0.00470 -0.00542 2.08667 A11 2.10249 0.00013 0.00033 0.00560 0.00494 2.10743 A12 2.05836 0.00200 0.00052 0.01380 0.01342 2.07178 A13 2.03955 0.00268 0.00107 0.01839 0.01763 2.05718 A14 2.06465 -0.00154 0.00018 0.01185 0.00839 2.07304 A15 2.08272 0.00196 -0.00051 0.02649 0.02259 2.10531 A16 2.09025 0.00136 -0.00058 0.00400 0.00399 2.09424 A17 2.12627 -0.00907 0.00030 -0.03267 -0.03288 2.09340 A18 2.06174 0.00784 0.00034 0.03117 0.03114 2.09288 A19 2.12484 -0.00538 0.00069 -0.02011 -0.01951 2.10533 A20 2.14327 -0.00261 -0.00004 -0.00925 -0.00937 2.13390 A21 2.01443 0.00802 -0.00066 0.02998 0.02935 2.04378 A22 2.13979 -0.00430 0.00015 -0.01860 -0.01844 2.12135 A23 2.10358 -0.00184 -0.00082 -0.01196 -0.01284 2.09074 A24 2.03820 0.00618 0.00066 0.03141 0.03202 2.07023 A25 2.09907 0.00012 0.00026 0.00155 0.00176 2.10083 A26 2.08990 -0.00118 -0.00036 -0.00674 -0.00712 2.08278 A27 2.09403 0.00107 0.00011 0.00541 0.00551 2.09954 A28 2.07324 0.00056 -0.00022 0.00475 0.00447 2.07771 A29 2.10495 -0.00026 0.00014 -0.00228 -0.00212 2.10283 A30 2.10498 -0.00030 0.00008 -0.00243 -0.00233 2.10265 A31 2.10038 -0.00020 0.00010 0.00056 0.00063 2.10101 A32 2.09219 0.00138 0.00022 0.00663 0.00686 2.09905 A33 2.09057 -0.00117 -0.00032 -0.00714 -0.00745 2.08312 A34 2.13940 -0.00419 0.00036 -0.01809 -0.01771 2.12168 A35 2.09803 -0.00086 -0.00077 -0.00669 -0.00752 2.09052 A36 2.04450 0.00509 0.00040 0.02545 0.02581 2.07031 A37 2.12782 -0.00177 0.00035 -0.00663 -0.00628 2.12154 A38 2.10744 -0.00135 0.00089 -0.00547 -0.00458 2.10286 A39 2.04792 0.00312 -0.00124 0.01208 0.01084 2.05875 A40 2.11793 -0.00147 0.00066 -0.00710 -0.00645 2.11148 A41 2.08916 -0.00065 -0.00076 -0.00373 -0.00450 2.08466 A42 2.07586 0.00214 0.00010 0.01101 0.01109 2.08695 A43 2.09951 0.00008 0.00017 0.00096 0.00112 2.10062 A44 2.08963 -0.00059 -0.00014 -0.00353 -0.00367 2.08596 A45 2.09402 0.00052 -0.00003 0.00262 0.00258 2.09660 A46 2.08472 -0.00031 -0.00037 0.00031 -0.00007 2.08465 A47 2.09924 0.00012 0.00019 -0.00036 -0.00017 2.09906 A48 2.09923 0.00019 0.00018 0.00006 0.00024 2.09947 A49 2.09313 0.00005 0.00006 0.00098 0.00103 2.09416 A50 2.09499 0.00064 0.00002 0.00323 0.00326 2.09825 A51 2.09506 -0.00070 -0.00008 -0.00420 -0.00428 2.09078 A52 2.12304 -0.00145 0.00072 -0.00708 -0.00637 2.11667 A53 2.08459 -0.00063 -0.00085 -0.00353 -0.00438 2.08020 A54 2.07556 0.00208 0.00013 0.01062 0.01074 2.08630 A55 2.18819 -0.00617 0.00037 -0.02306 -0.02273 2.16547 A56 2.07682 -0.00132 0.00046 -0.00487 -0.00444 2.07237 A57 2.01727 0.00750 -0.00084 0.02805 0.02728 2.04456 A58 2.13723 -0.00397 0.00035 -0.01724 -0.01688 2.12035 A59 2.10008 -0.00095 -0.00074 -0.00695 -0.00774 2.09235 A60 2.04431 0.00495 0.00038 0.02496 0.02530 2.06961 A61 2.10056 0.00000 0.00022 0.00118 0.00137 2.10193 A62 2.08958 -0.00117 -0.00033 -0.00686 -0.00720 2.08239 A63 2.09293 0.00117 0.00011 0.00582 0.00592 2.09885 A64 2.07427 0.00038 -0.00031 0.00399 0.00363 2.07791 A65 2.10405 -0.00017 0.00015 -0.00187 -0.00170 2.10235 A66 2.10486 -0.00021 0.00016 -0.00211 -0.00193 2.10293 A67 2.09808 0.00003 0.00020 0.00128 0.00145 2.09953 A68 2.09520 0.00095 0.00008 0.00466 0.00474 2.09994 A69 2.08979 -0.00098 -0.00027 -0.00582 -0.00609 2.08370 A70 2.13891 -0.00395 0.00038 -0.01722 -0.01683 2.12208 A71 2.09701 -0.00149 -0.00096 -0.00976 -0.01078 2.08623 A72 2.04609 0.00547 0.00058 0.02769 0.02822 2.07431 A73 2.11073 -0.00412 0.00016 -0.01519 -0.01508 2.09565 A74 2.16410 -0.00430 0.00048 -0.01613 -0.01569 2.14841 A75 2.00835 0.00842 -0.00064 0.03133 0.03077 2.03912 A76 2.14410 -0.00430 0.00035 -0.01865 -0.01828 2.12582 A77 2.10064 -0.00189 -0.00095 -0.01236 -0.01335 2.08730 A78 2.03772 0.00621 0.00060 0.03138 0.03195 2.06966 A79 2.09957 -0.00029 0.00011 0.00014 0.00021 2.09979 A80 2.09074 -0.00104 -0.00031 -0.00642 -0.00672 2.08401 A81 2.09285 0.00133 0.00021 0.00630 0.00653 2.09938 A82 2.07090 0.00076 -0.00021 0.00565 0.00538 2.07628 A83 2.10571 -0.00034 0.00010 -0.00257 -0.00244 2.10328 A84 2.10655 -0.00042 0.00011 -0.00306 -0.00293 2.10362 A85 2.10172 -0.00001 0.00021 0.00115 0.00134 2.10306 A86 2.09264 0.00122 0.00016 0.00600 0.00615 2.09878 A87 2.08866 -0.00119 -0.00036 -0.00699 -0.00736 2.08130 A88 2.14170 -0.00457 0.00018 -0.01961 -0.01942 2.12229 A89 2.10801 -0.00192 -0.00089 -0.01255 -0.01353 2.09448 A90 2.03157 0.00654 0.00070 0.03325 0.03388 2.06545 A91 2.08171 -0.01639 -0.00002 -0.06193 -0.06209 2.01962 A92 2.24020 0.00526 -0.00069 0.02121 0.02055 2.26076 A93 1.95053 0.01128 0.00064 0.04384 0.04440 1.99493 A94 2.18021 -0.00603 -0.00062 -0.02424 -0.02496 2.15525 A95 2.11930 -0.00455 -0.00104 -0.02843 -0.02947 2.08983 A96 1.98149 0.01063 0.00166 0.05370 0.05535 2.03684 A97 2.09966 0.00019 0.00034 0.00150 0.00172 2.10138 A98 2.09013 -0.00218 -0.00076 -0.01163 -0.01237 2.07776 A99 2.09278 0.00201 0.00042 0.01059 0.01102 2.10381 A100 2.04940 0.00139 0.00006 0.00772 0.00758 2.05698 A101 2.11573 -0.00064 0.00001 -0.00314 -0.00317 2.11256 A102 2.11638 -0.00067 -0.00006 -0.00323 -0.00333 2.11305 A103 2.11121 0.00109 0.00032 0.00643 0.00664 2.11785 A104 2.08439 0.00220 0.00053 0.01151 0.01206 2.09645 A105 2.08739 -0.00327 -0.00085 -0.01771 -0.01854 2.06885 A106 2.16721 -0.00768 -0.00074 -0.03048 -0.03130 2.13590 A107 2.15107 -0.00208 -0.00101 -0.01652 -0.01749 2.13358 A108 1.96478 0.00976 0.00175 0.04702 0.04881 2.01359 A109 2.07236 0.00038 0.00057 0.00131 0.00187 2.07423 A110 2.17029 -0.00493 0.00060 -0.01867 -0.01809 2.15220 A111 2.03765 0.00453 -0.00114 0.01702 0.01591 2.05355 A112 2.12750 -0.00205 0.00073 -0.00958 -0.00888 2.11862 A113 2.08748 -0.00118 -0.00096 -0.00672 -0.00774 2.07974 A114 2.06752 0.00326 0.00023 0.01693 0.01711 2.08462 A115 2.09481 -0.00019 -0.00001 0.00021 0.00020 2.09502 A116 2.09334 -0.00061 -0.00009 -0.00399 -0.00408 2.08925 A117 2.09500 0.00081 0.00010 0.00381 0.00391 2.09891 A118 2.08245 -0.00009 -0.00031 0.00162 0.00129 2.08374 A119 2.10099 -0.00001 0.00012 -0.00107 -0.00094 2.10005 A120 2.09972 0.00010 0.00018 -0.00055 -0.00036 2.09937 A121 2.09960 0.00008 0.00020 0.00119 0.00137 2.10097 A122 2.09342 0.00069 0.00001 0.00342 0.00344 2.09686 A123 2.09016 -0.00078 -0.00021 -0.00462 -0.00482 2.08534 A124 2.12410 -0.00229 0.00053 -0.01056 -0.01002 2.11407 A125 2.09607 -0.00134 -0.00084 -0.00801 -0.00885 2.08722 A126 2.06258 0.00363 0.00030 0.01865 0.01895 2.08153 D1 0.47854 -0.00228 0.00068 -0.03367 -0.03292 0.44562 D2 -2.51392 0.00251 0.00154 0.02617 0.02923 -2.48469 D3 -2.74674 -0.00153 0.00014 -0.00538 -0.00450 -2.75123 D4 0.54398 0.00326 0.00100 0.05446 0.05765 0.60163 D5 -0.09963 -0.00103 -0.00032 -0.01912 -0.01903 -0.11867 D6 -3.13273 -0.00290 -0.00090 -0.04853 -0.04905 3.10141 D7 3.12655 -0.00303 0.00039 -0.05255 -0.05076 3.07580 D8 0.09345 -0.00490 -0.00019 -0.08196 -0.08077 0.01269 D9 1.03608 0.00389 0.00232 0.06912 0.07157 1.10765 D10 -2.18991 0.00389 0.00274 0.06501 0.06789 -2.12202 D11 -2.19102 0.00518 0.00165 0.10061 0.10211 -2.08891 D12 0.86618 0.00518 0.00206 0.09650 0.09843 0.96461 D13 -0.42449 0.00212 -0.00053 0.03966 0.03875 -0.38574 D14 2.69618 0.00331 -0.00030 0.06147 0.06031 2.75649 D15 2.56975 0.00039 -0.00166 -0.00781 -0.00728 2.56247 D16 -0.59277 0.00158 -0.00143 0.01399 0.01428 -0.57849 D17 2.56491 -0.00346 -0.00250 -0.06380 -0.06641 2.49851 D18 -0.40585 -0.00542 -0.00206 -0.09167 -0.09345 -0.49929 D19 -0.42249 0.00015 -0.00162 -0.00806 -0.00996 -0.43245 D20 2.88994 -0.00181 -0.00118 -0.03593 -0.03700 2.85294 D21 -0.00857 0.00091 0.00008 0.00526 0.00537 -0.00320 D22 2.86588 0.00442 0.00060 0.07093 0.07112 2.93700 D23 -3.12901 -0.00025 -0.00016 -0.01660 -0.01643 3.13774 D24 -0.25456 0.00327 0.00037 0.04906 0.04932 -0.20524 D25 -0.62246 -0.00460 -0.00305 -0.08393 -0.08663 -0.70908 D26 2.51753 -0.00433 -0.00285 -0.07936 -0.08194 2.43559 D27 2.49774 -0.00336 -0.00283 -0.06148 -0.06458 2.43315 D28 -0.64546 -0.00310 -0.00263 -0.05691 -0.05990 -0.70536 D29 0.38411 -0.00250 0.00008 -0.05048 -0.05073 0.33338 D30 3.06608 0.00498 0.00153 0.08332 0.08451 -3.13259 D31 -2.49701 -0.00566 -0.00041 -0.11336 -0.11393 -2.61093 D32 0.18496 0.00182 0.00104 0.02044 0.02132 0.20628 D33 2.31334 -0.00523 -0.00276 -0.09755 -0.10048 2.21285 D34 -0.87603 -0.00487 -0.00287 -0.09351 -0.09659 -0.97262 D35 -1.09035 -0.00229 -0.00244 -0.03587 -0.03809 -1.12844 D36 2.00347 -0.00193 -0.00254 -0.03182 -0.03420 1.96927 D37 -0.32980 0.00282 0.00002 0.05735 0.05753 -0.27227 D38 2.70728 0.00358 0.00058 0.08180 0.08358 2.79086 D39 -3.00682 -0.00379 -0.00166 -0.07387 -0.07641 -3.08323 D40 0.03026 -0.00303 -0.00110 -0.04942 -0.05036 -0.02010 D41 -1.51210 -0.00279 -0.00018 -0.04720 -0.04778 -1.55987 D42 1.62438 -0.00296 -0.00010 -0.05093 -0.05142 1.57296 D43 1.15830 0.00504 0.00175 0.08769 0.08984 1.24814 D44 -1.98841 0.00487 0.00184 0.08395 0.08619 -1.90222 D45 0.85862 0.00435 0.00322 0.08028 0.08385 0.94246 D46 -2.32356 0.00552 0.00316 0.10023 0.10349 -2.22007 D47 -2.17619 0.00289 0.00270 0.05287 0.05548 -2.12071 D48 0.92482 0.00405 0.00264 0.07283 0.07512 0.99994 D49 3.11559 0.00011 -0.00021 0.00294 0.00276 3.11835 D50 0.03702 -0.00088 -0.00016 -0.01475 -0.01473 0.02228 D51 0.01177 -0.00077 -0.00016 -0.01487 -0.01511 -0.00334 D52 -3.06680 -0.00176 -0.00011 -0.03256 -0.03261 -3.09941 D53 -3.11660 -0.00030 0.00001 -0.00658 -0.00666 -3.12326 D54 0.08048 -0.00115 0.00008 -0.02216 -0.02205 0.05843 D55 -0.01323 0.00052 -0.00002 0.01119 0.01131 -0.00191 D56 -3.09932 -0.00033 0.00005 -0.00439 -0.00408 -3.10341 D57 -0.00425 0.00056 0.00023 0.00950 0.00959 0.00534 D58 -3.12498 -0.00011 0.00005 -0.00274 -0.00278 -3.12776 D59 3.07654 0.00126 0.00013 0.02517 0.02539 3.10193 D60 -0.04419 0.00059 -0.00005 0.01293 0.01302 -0.03117 D61 -0.00259 0.00001 -0.00011 0.00076 0.00062 -0.00197 D62 -3.13719 -0.00029 -0.00013 -0.00490 -0.00503 3.14096 D63 3.11809 0.00066 0.00006 0.01288 0.01295 3.13104 D64 -0.01651 0.00036 0.00004 0.00722 0.00731 -0.00921 D65 0.00117 -0.00025 -0.00007 -0.00435 -0.00438 -0.00321 D66 3.13330 0.00003 0.00002 0.00103 0.00115 3.13446 D67 3.13578 0.00005 -0.00005 0.00132 0.00126 3.13704 D68 -0.01528 0.00034 0.00005 0.00670 0.00680 -0.00848 D69 0.00719 -0.00008 0.00014 -0.00213 -0.00196 0.00522 D70 3.09489 0.00058 0.00004 0.01209 0.01228 3.10717 D71 -3.12495 -0.00038 0.00004 -0.00758 -0.00753 -3.13248 D72 -0.03725 0.00028 -0.00006 0.00664 0.00672 -0.03054 D73 3.12049 0.00020 0.00012 0.00355 0.00365 3.12414 D74 0.00280 -0.00031 0.00004 -0.00573 -0.00566 -0.00285 D75 -0.01616 0.00038 0.00002 0.00722 0.00725 -0.00890 D76 -3.13384 -0.00014 -0.00006 -0.00206 -0.00206 -3.13590 D77 -3.11913 -0.00041 -0.00023 -0.00719 -0.00739 -3.12652 D78 0.02110 -0.00008 -0.00006 -0.00142 -0.00150 0.01961 D79 0.01757 -0.00058 -0.00014 -0.01081 -0.01096 0.00661 D80 -3.12538 -0.00025 0.00003 -0.00504 -0.00506 -3.13044 D81 0.00563 -0.00001 0.00009 -0.00014 -0.00003 0.00560 D82 -3.12734 -0.00031 -0.00003 -0.00577 -0.00579 -3.13313 D83 3.12349 0.00047 0.00016 0.00887 0.00908 3.13258 D84 -0.00948 0.00016 0.00004 0.00324 0.00333 -0.00616 D85 0.00416 -0.00022 -0.00007 -0.00384 -0.00390 0.00027 D86 -3.13550 -0.00023 -0.00010 -0.00417 -0.00429 -3.13979 D87 3.13712 0.00008 0.00005 0.00177 0.00186 3.13898 D88 -0.00255 0.00007 0.00002 0.00144 0.00147 -0.00107 D89 -0.00281 0.00002 -0.00004 0.00034 0.00026 -0.00255 D90 -3.13964 -0.00002 -0.00004 -0.00059 -0.00067 -3.14031 D91 3.13685 0.00003 -0.00002 0.00067 0.00066 3.13751 D92 0.00003 -0.00001 -0.00001 -0.00026 -0.00028 -0.00025 D93 -0.00839 0.00042 0.00014 0.00730 0.00741 -0.00098 D94 3.13455 0.00009 -0.00002 0.00157 0.00151 3.13606 D95 3.12844 0.00046 0.00014 0.00824 0.00836 3.13680 D96 -0.01181 0.00014 -0.00002 0.00251 0.00246 -0.00935 D97 3.08493 0.00043 0.00005 0.00765 0.00765 3.09258 D98 -0.11838 0.00129 -0.00009 0.02384 0.02362 -0.09476 D99 -0.01033 0.00028 0.00012 0.00447 0.00456 -0.00577 D100 3.06954 0.00114 -0.00003 0.02067 0.02053 3.09007 D101 -3.09016 -0.00002 0.00012 -0.00271 -0.00264 -3.09280 D102 -0.00210 0.00091 0.00013 0.01420 0.01415 0.01205 D103 0.00825 -0.00004 0.00005 -0.00035 -0.00030 0.00795 D104 3.09630 0.00090 0.00007 0.01657 0.01649 3.11280 D105 0.00524 -0.00034 -0.00018 -0.00528 -0.00540 -0.00016 D106 3.13050 0.00017 -0.00008 0.00408 0.00405 3.13455 D107 -3.07649 -0.00099 -0.00001 -0.01997 -0.02009 -3.09658 D108 0.04877 -0.00048 0.00010 -0.01061 -0.01064 0.03813 D109 0.00256 0.00007 0.00008 0.00149 0.00159 0.00415 D110 3.14137 0.00016 0.00008 0.00275 0.00284 -3.13898 D111 -3.12268 -0.00041 -0.00002 -0.00777 -0.00782 -3.13050 D112 0.01613 -0.00032 -0.00002 -0.00650 -0.00657 0.00956 D113 -0.00458 0.00016 0.00009 0.00249 0.00257 -0.00201 D114 -3.12976 -0.00028 -0.00005 -0.00618 -0.00631 -3.13607 D115 3.13980 0.00007 0.00008 0.00122 0.00132 3.14112 D116 0.01462 -0.00037 -0.00005 -0.00745 -0.00756 0.00706 D117 -0.00103 -0.00016 -0.00016 -0.00301 -0.00316 -0.00419 D118 -3.09056 -0.00087 -0.00013 -0.01842 -0.01873 -3.10929 D119 3.12419 0.00030 -0.00002 0.00574 0.00574 3.12994 D120 0.03467 -0.00042 0.00001 -0.00968 -0.00982 0.02484 D121 -3.13713 0.00018 0.00015 0.00284 0.00297 -3.13416 D122 -0.03771 0.00081 0.00010 0.01422 0.01422 -0.02350 D123 0.00593 -0.00005 -0.00004 -0.00130 -0.00139 0.00454 D124 3.10535 0.00058 -0.00009 0.01008 0.00985 3.11520 D125 3.14058 -0.00012 -0.00003 -0.00234 -0.00238 3.13820 D126 -0.06978 0.00105 -0.00006 0.01848 0.01821 -0.05157 D127 -0.00253 0.00012 0.00016 0.00195 0.00213 -0.00040 D128 3.07030 0.00129 0.00013 0.02277 0.02271 3.09301 D129 -0.00397 -0.00003 -0.00008 -0.00005 -0.00011 -0.00408 D130 3.13008 0.00014 -0.00004 0.00312 0.00312 3.13320 D131 -3.10481 -0.00046 0.00000 -0.01011 -0.01023 -3.11505 D132 0.02924 -0.00029 0.00005 -0.00694 -0.00701 0.02224 D133 -0.00170 0.00007 0.00008 0.00097 0.00104 -0.00066 D134 -3.13625 -0.00012 0.00001 -0.00259 -0.00260 -3.13885 D135 -3.13575 -0.00009 0.00003 -0.00215 -0.00215 -3.13790 D136 0.01289 -0.00028 -0.00003 -0.00571 -0.00580 0.00709 D137 0.00499 0.00001 0.00004 -0.00028 -0.00026 0.00473 D138 -3.11678 -0.00048 -0.00009 -0.00958 -0.00976 -3.12654 D139 3.13954 0.00020 0.00011 0.00328 0.00339 -3.14026 D140 0.01776 -0.00029 -0.00003 -0.00601 -0.00611 0.01166 D141 -0.00284 -0.00011 -0.00017 -0.00126 -0.00138 -0.00422 D142 -3.07848 -0.00094 -0.00009 -0.01964 -0.01993 -3.09841 D143 3.11897 0.00040 -0.00003 0.00816 0.00817 3.12715 D144 0.04334 -0.00043 0.00005 -0.01022 -0.01038 0.03296 D145 -3.11847 -0.00001 0.00052 0.01171 0.01287 -3.10560 D146 -0.05251 0.00131 0.00051 0.03185 0.03261 -0.01990 D147 -0.12092 0.00159 0.00003 0.03503 0.03534 -0.08557 D148 2.94504 0.00291 0.00003 0.05517 0.05509 3.00013 D149 3.11130 -0.00207 -0.00050 -0.02119 -0.02099 3.09030 D150 -0.04939 -0.00173 -0.00053 -0.01906 -0.01912 -0.06851 D151 0.13006 -0.00169 -0.00005 -0.03887 -0.03921 0.09084 D152 -3.03063 -0.00135 -0.00008 -0.03674 -0.03734 -3.06797 D153 0.03799 -0.00114 -0.00009 -0.01438 -0.01396 0.02403 D154 -3.14114 -0.00016 0.00002 -0.00018 0.00005 -3.14109 D155 -3.03323 -0.00184 0.00001 -0.03025 -0.03002 -3.06325 D156 0.07083 -0.00085 0.00011 -0.01605 -0.01601 0.05482 D157 0.04754 -0.00054 0.00008 -0.01048 -0.01036 0.03718 D158 3.12771 0.00091 0.00019 0.01425 0.01432 -3.14116 D159 -3.05647 -0.00144 0.00000 -0.02422 -0.02407 -3.08054 D160 0.02371 0.00001 0.00011 0.00051 0.00061 0.02432 D161 -0.03818 0.00060 -0.00007 0.00725 0.00686 -0.03131 D162 3.08210 0.00114 0.00003 0.01937 0.01924 3.10134 D163 -3.11833 -0.00085 -0.00019 -0.01749 -0.01783 -3.13616 D164 0.00195 -0.00031 -0.00009 -0.00537 -0.00545 -0.00350 D165 -0.05804 0.00122 0.00010 0.02193 0.02181 -0.03623 D166 3.10084 0.00101 0.00016 0.02053 0.02063 3.12148 D167 3.10490 0.00061 -0.00002 0.00944 0.00926 3.11416 D168 -0.01940 0.00040 0.00003 0.00804 0.00808 -0.01132 D169 3.06946 0.00011 0.00021 0.00473 0.00489 3.07435 D170 -0.03158 -0.00089 0.00013 -0.01416 -0.01394 -0.04552 D171 0.00589 0.00056 -0.00026 0.01019 0.00996 0.01585 D172 -3.09516 -0.00045 -0.00034 -0.00869 -0.00886 -3.10402 D173 -3.08136 -0.00031 -0.00033 -0.00405 -0.00435 -3.08571 D174 0.09274 -0.00050 -0.00025 -0.00774 -0.00797 0.08477 D175 -0.02264 -0.00048 0.00016 -0.00874 -0.00858 -0.03122 D176 -3.13172 -0.00067 0.00023 -0.01243 -0.01221 3.13926 D177 0.00988 -0.00028 0.00016 -0.00535 -0.00517 0.00471 D178 -3.12317 -0.00055 0.00002 -0.01054 -0.01052 -3.13369 D179 3.11137 0.00062 0.00021 0.01280 0.01315 3.12451 D180 -0.02168 0.00035 0.00007 0.00761 0.00780 -0.01388 D181 -0.00930 -0.00006 0.00004 -0.00122 -0.00113 -0.01044 D182 3.13984 -0.00004 -0.00008 -0.00066 -0.00074 3.13910 D183 3.12374 0.00020 0.00018 0.00394 0.00420 3.12794 D184 -0.01030 0.00022 0.00006 0.00450 0.00460 -0.00571 D185 -0.00713 0.00012 -0.00013 0.00249 0.00234 -0.00479 D186 3.13972 0.00018 -0.00010 0.00402 0.00389 -3.13958 D187 3.12692 0.00010 -0.00001 0.00193 0.00194 3.12886 D188 -0.00942 0.00016 0.00002 0.00346 0.00349 -0.00592 D189 0.02375 0.00012 0.00004 0.00250 0.00248 0.02623 D190 3.13343 0.00022 -0.00005 0.00565 0.00560 3.13903 D191 -3.12309 0.00006 0.00001 0.00099 0.00096 -3.12213 D192 -0.01341 0.00016 -0.00008 0.00414 0.00408 -0.00933 Item Value Threshold Converged? Maximum Force 0.017327 0.000450 NO RMS Force 0.003597 0.000300 NO Maximum Displacement 0.824693 0.001800 NO RMS Displacement 0.165910 0.001200 NO Predicted change in Energy=-1.720316D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C42H30 Framework group C1[X(C42H30)] Deg. of freedom 210 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.408422 1.415735 -0.050936 2 6 0 0.988562 1.160932 0.138406 3 6 0 1.431110 -0.195513 -0.008235 4 6 0 0.501960 -1.256637 0.142637 5 6 0 -0.865887 -0.960145 0.443474 6 6 0 -1.337141 0.361977 0.176001 7 6 0 -2.799019 0.615756 0.035740 8 6 0 -3.320550 1.170132 -1.149273 9 6 0 -4.687811 1.390142 -1.311566 10 6 0 -5.581468 1.067566 -0.287527 11 6 0 -5.085583 0.520368 0.897595 12 6 0 -3.718026 0.296445 1.052873 13 1 0 -3.360220 -0.099647 1.997457 14 1 0 -5.762075 0.268283 1.709445 15 1 0 -6.647308 1.238784 -0.411789 16 1 0 -5.052494 1.807773 -2.245854 17 1 0 -2.655460 1.396333 -1.977412 18 6 0 -1.826724 -2.091044 0.610115 19 6 0 -2.538582 -2.616958 -0.479698 20 6 0 -3.417473 -3.686799 -0.313971 21 6 0 -3.610737 -4.252703 0.948605 22 6 0 -2.916433 -3.737973 2.044837 23 6 0 -2.035434 -2.668409 1.873293 24 1 0 -1.502054 -2.269658 2.733545 25 1 0 -3.056258 -4.169271 3.032439 26 1 0 -4.294741 -5.087477 1.075807 27 1 0 -3.950259 -4.080206 -1.175234 28 1 0 -2.391640 -2.192270 -1.468227 29 6 0 0.863166 -2.650198 -0.255150 30 6 0 0.745751 -3.765997 0.591097 31 6 0 1.044658 -5.054138 0.144692 32 6 0 1.471643 -5.266442 -1.167050 33 6 0 1.600157 -4.170935 -2.024453 34 6 0 1.302879 -2.886242 -1.573121 35 1 0 1.381708 -2.055326 -2.268075 36 1 0 1.925982 -4.313257 -3.051114 37 1 0 1.702145 -6.269482 -1.515740 38 1 0 0.947824 -5.890747 0.831031 39 1 0 0.457362 -3.629955 1.628076 40 6 0 2.862508 -0.464487 -0.316282 41 6 0 3.551730 0.349333 -1.238612 42 6 0 4.888663 0.124795 -1.560060 43 6 0 5.590523 -0.925512 -0.963266 44 6 0 4.930943 -1.742546 -0.041843 45 6 0 3.591673 -1.516455 0.272623 46 1 0 3.125287 -2.146431 1.022948 47 1 0 5.460480 -2.556586 0.445228 48 1 0 6.633968 -1.102007 -1.209667 49 1 0 5.379553 0.771373 -2.282136 50 1 0 3.025903 1.158221 -1.737927 51 6 0 1.971709 2.133384 0.722596 52 6 0 2.978405 1.569793 1.548744 53 6 0 3.945003 2.325294 2.204690 54 6 0 3.947747 3.717354 2.095876 55 6 0 2.931097 4.314567 1.352259 56 6 0 1.959459 3.548393 0.702488 57 1 0 1.209973 4.107972 0.172763 58 1 0 2.876210 5.396789 1.274546 59 1 0 4.697992 4.317555 2.603395 60 1 0 4.683018 1.818267 2.819682 61 1 0 2.986291 0.501442 1.734208 62 6 0 -0.936343 2.754869 -0.408956 63 6 0 -0.565043 3.324395 -1.643921 64 6 0 -1.091823 4.543105 -2.069121 65 6 0 -2.004220 5.230196 -1.263358 66 6 0 -2.389424 4.677931 -0.039302 67 6 0 -1.873526 3.449250 0.373915 68 1 0 -2.183419 3.037953 1.329642 69 1 0 -3.099125 5.200540 0.595686 70 1 0 -2.415959 6.181530 -1.589112 71 1 0 -0.792163 4.953465 -3.029493 72 1 0 0.131424 2.790582 -2.285241 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0975343 0.0932366 0.0552184 Standard basis: 6-31G(d) (6D, 7F) There are 690 symmetry adapted cartesian basis functions of A symmetry. There are 690 symmetry adapted basis functions of A symmetry. 690 basis functions, 1296 primitive gaussians, 690 cartesian basis functions 141 alpha electrons 141 beta electrons nuclear repulsion energy 4606.4784204734 Hartrees. NAtoms= 72 NActive= 72 NUniq= 72 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 690 RedAO= T EigKep= 2.62D-04 NBF= 690 NBsUse= 690 1.00D-06 EigRej= -1.00D+00 NBFU= 690 Initial guess from the checkpoint file: "/scratch/webmo-5066/610743/Gau-11051.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.935584 -0.007471 -0.004926 -0.352991 Ang= -41.35 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1618.51096949 A.U. after 13 cycles NFock= 13 Conv=0.78D-08 -V/T= 2.0100 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003569187 -0.015100755 0.007718831 2 6 0.004272246 -0.002039492 -0.005244873 3 6 0.001625135 -0.005762724 -0.006738801 4 6 -0.007889833 0.002087556 -0.008345005 5 6 -0.003902308 0.024593538 0.001926848 6 6 0.005963020 0.000107155 0.011197019 7 6 0.002361101 -0.001938400 -0.010400076 8 6 0.006611541 0.002061909 -0.000191478 9 6 0.001167627 -0.001648784 0.000444987 10 6 -0.000161500 -0.000208737 0.001699351 11 6 -0.000898964 0.001806138 -0.000804611 12 6 -0.004085593 -0.000986245 0.002742560 13 1 0.001295689 0.000610456 0.001292406 14 1 0.000140201 -0.000210824 -0.000223984 15 1 -0.000053510 -0.000018022 -0.000080435 16 1 -0.000158557 0.000175770 -0.000261300 17 1 -0.000976617 -0.001396223 0.000473594 18 6 0.003845260 -0.006892218 -0.004583038 19 6 -0.000473695 0.000387888 0.001417759 20 6 -0.000244835 -0.001131227 0.000457182 21 6 -0.000698799 0.000388912 0.000465103 22 6 -0.000129763 0.001448215 -0.000410913 23 6 -0.001383698 0.000069414 -0.000414910 24 1 -0.000055599 0.000305633 0.000192409 25 1 -0.000124953 -0.000252970 -0.000119645 26 1 0.000022281 -0.000011542 -0.000084149 27 1 0.000149161 0.000100088 -0.000204480 28 1 -0.000660582 0.000040737 -0.000063987 29 6 0.008727675 0.000877418 0.003947701 30 6 -0.002881329 -0.001804161 0.003628778 31 6 -0.000602602 0.001621670 0.000820858 32 6 -0.001408879 -0.000309390 -0.000493073 33 6 0.000559606 -0.001736223 -0.000359496 34 6 0.000143903 0.000083725 -0.004182302 35 1 -0.001306264 -0.000918329 0.000830541 36 1 0.000176645 0.000216413 0.000217198 37 1 0.000058128 0.000043775 -0.000020754 38 1 0.000281929 -0.000161305 0.000024756 39 1 -0.000404881 0.000605111 -0.001712117 40 6 0.004783191 0.007566524 0.008372716 41 6 0.004219338 0.003614277 -0.002623852 42 6 0.001657590 -0.001319545 0.000586810 43 6 -0.000401468 -0.000550826 -0.001483923 44 6 -0.001685956 0.000941118 -0.000532258 45 6 -0.001386537 -0.001927608 0.000638734 46 1 0.000525018 0.000972028 -0.001565636 47 1 0.000294391 0.000049543 0.000279564 48 1 0.000081558 0.000035698 0.000048442 49 1 -0.000128959 0.000207088 0.000183963 50 1 -0.000225755 -0.001642030 -0.000637056 51 6 -0.009795239 -0.005740336 0.005444165 52 6 -0.001522797 -0.008080705 0.000264224 53 6 -0.001994946 0.000682208 -0.002268842 54 6 0.001761496 0.000676056 -0.002420096 55 6 0.001201057 -0.001924602 0.001873117 56 6 0.003994355 0.004803573 -0.000325275 57 1 0.003544736 0.004814038 -0.006298321 58 1 -0.000356831 0.000100254 -0.000304691 59 1 -0.000088231 0.000384627 0.000041879 60 1 0.000124456 -0.000144963 0.000380327 61 1 -0.004723760 0.000861338 -0.001058826 62 6 -0.009613749 0.005591715 -0.000799565 63 6 0.000635020 -0.001990187 0.001920101 64 6 -0.001177258 -0.001572875 -0.001255652 65 6 0.001332623 0.000066143 0.000661411 66 6 0.000807145 0.000915977 0.001182558 67 6 -0.004801746 -0.002485839 0.004424983 68 1 0.000726573 0.000424785 0.000053017 69 1 -0.000098446 -0.000133775 -0.000228195 70 1 -0.000111084 0.000048158 0.000021589 71 1 -0.000172832 0.000224238 0.000044404 72 1 0.000129472 -0.000570047 0.000821729 ------------------------------------------------------------------- Cartesian Forces: Max 0.024593538 RMS 0.003473488 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.040749538 RMS 0.004646106 Search for a local minimum. Step number 4 out of a maximum of 406 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -1.21D-02 DEPred=-1.72D-02 R= 7.02D-01 TightC=F SS= 1.41D+00 RLast= 5.36D-01 DXNew= 8.4853D-01 1.6089D+00 Trust test= 7.02D-01 RLast= 5.36D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01484 0.02522 0.02579 0.02623 0.02627 Eigenvalues --- 0.02634 0.02639 0.02640 0.02665 0.02676 Eigenvalues --- 0.02681 0.02687 0.02709 0.02713 0.02716 Eigenvalues --- 0.02727 0.02745 0.02747 0.02755 0.02762 Eigenvalues --- 0.02767 0.02768 0.02770 0.02772 0.02780 Eigenvalues --- 0.02786 0.02792 0.02798 0.02798 0.02799 Eigenvalues --- 0.02800 0.02808 0.02809 0.02816 0.02818 Eigenvalues --- 0.02822 0.02825 0.02827 0.02834 0.02839 Eigenvalues --- 0.02839 0.02844 0.02846 0.02859 0.02859 Eigenvalues --- 0.02861 0.02861 0.02863 0.02864 0.02865 Eigenvalues --- 0.02867 0.02867 0.02867 0.02872 0.02872 Eigenvalues --- 0.02872 0.02875 0.02876 0.02878 0.02879 Eigenvalues --- 0.02880 0.02886 0.02886 0.02889 0.02890 Eigenvalues --- 0.02908 0.02930 0.03012 0.03458 0.14009 Eigenvalues --- 0.15984 0.15985 0.15985 0.15989 0.15989 Eigenvalues --- 0.15990 0.15992 0.15994 0.15997 0.15997 Eigenvalues --- 0.15998 0.15999 0.15999 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 0.16000 0.16038 0.20675 Eigenvalues --- 0.21985 0.21997 0.21998 0.22000 0.22000 Eigenvalues --- 0.22000 0.22000 0.22000 0.22001 0.22001 Eigenvalues --- 0.22001 0.22032 0.23436 0.23452 0.23463 Eigenvalues --- 0.23466 0.23481 0.23491 0.23755 0.24283 Eigenvalues --- 0.24545 0.24665 0.24754 0.24865 0.24908 Eigenvalues --- 0.24957 0.24968 0.24991 0.24996 0.25000 Eigenvalues --- 0.25001 0.32335 0.33124 0.33147 0.33159 Eigenvalues --- 0.33174 0.33211 0.33216 0.33230 0.33243 Eigenvalues --- 0.33255 0.33260 0.33262 0.33266 0.33270 Eigenvalues --- 0.33271 0.33275 0.33278 0.33280 0.33287 Eigenvalues --- 0.33290 0.33294 0.33298 0.33331 0.33338 Eigenvalues --- 0.33390 0.33455 0.33471 0.33587 0.33748 Eigenvalues --- 0.34642 0.45336 0.47616 0.48034 0.49218 Eigenvalues --- 0.49880 0.50018 0.50099 0.50113 0.50127 Eigenvalues --- 0.50208 0.50298 0.50321 0.50342 0.50461 Eigenvalues --- 0.50475 0.50730 0.51077 0.52367 0.52894 Eigenvalues --- 0.53042 0.53460 0.53691 0.54306 0.54473 Eigenvalues --- 0.54574 0.55147 0.55364 0.55454 0.55479 Eigenvalues --- 0.55859 0.56227 0.56263 0.56306 0.56372 Eigenvalues --- 0.56446 0.56456 0.56585 0.56683 0.56718 Eigenvalues --- 0.56744 0.56783 0.56847 0.56960 0.57166 Eigenvalues --- 0.57177 0.57215 0.57741 0.58961 0.75575 RFO step: Lambda=-2.54196230D-02 EMin= 1.48374086D-02 Quartic linear search produced a step of -0.08402. Iteration 1 RMS(Cart)= 0.15541894 RMS(Int)= 0.00545353 Iteration 2 RMS(Cart)= 0.01156755 RMS(Int)= 0.00023161 Iteration 3 RMS(Cart)= 0.00008452 RMS(Int)= 0.00022961 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00022961 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70722 -0.01454 -0.00082 -0.01271 -0.01380 2.69342 R2 2.68875 0.00064 0.00146 -0.01897 -0.01757 2.67118 R3 2.80302 0.00622 -0.00232 0.02785 0.02553 2.82855 R4 2.71048 0.00479 0.00057 -0.00389 -0.00352 2.70696 R5 2.83681 0.00416 -0.00234 0.02606 0.02372 2.86052 R6 2.68053 -0.00387 0.00120 -0.02139 -0.02012 2.66040 R7 2.81318 0.00625 -0.00164 0.02065 0.01901 2.83220 R8 2.70529 -0.00733 0.00118 -0.02619 -0.02475 2.68054 R9 2.82242 0.00380 -0.00226 0.02413 0.02187 2.84429 R10 2.70015 -0.01090 0.00113 -0.02972 -0.02837 2.67177 R11 2.82191 0.00361 -0.00291 0.03097 0.02806 2.84996 R12 2.81637 0.00534 -0.00206 0.02405 0.02199 2.83836 R13 2.66149 -0.00194 0.00009 -0.00618 -0.00605 2.65543 R14 2.65981 -0.00298 -0.00006 -0.00572 -0.00575 2.65406 R15 2.63489 -0.00079 -0.00045 0.00170 0.00125 2.63614 R16 2.05218 -0.00084 0.00062 -0.00776 -0.00714 2.04504 R17 2.63976 -0.00090 -0.00081 0.00548 0.00465 2.64441 R18 2.05303 0.00031 0.00100 -0.00969 -0.00870 2.04434 R19 2.63875 -0.00124 -0.00084 0.00552 0.00465 2.64340 R20 2.05344 0.00008 0.00099 -0.01013 -0.00914 2.04430 R21 2.63511 0.00002 -0.00043 0.00243 0.00200 2.63712 R22 2.05302 0.00031 0.00098 -0.00953 -0.00855 2.04447 R23 2.05029 0.00034 0.00066 -0.00593 -0.00527 2.04503 R24 2.65304 -0.00172 -0.00033 -0.00107 -0.00139 2.65165 R25 2.65406 -0.00177 -0.00020 -0.00256 -0.00276 2.65130 R26 2.63512 -0.00040 -0.00038 0.00145 0.00107 2.63618 R27 2.05202 0.00021 0.00095 -0.00932 -0.00837 2.04365 R28 2.64001 -0.00077 -0.00075 0.00505 0.00430 2.64431 R29 2.05312 0.00026 0.00096 -0.00943 -0.00847 2.04465 R30 2.63800 -0.00057 -0.00071 0.00485 0.00413 2.64213 R31 2.05354 0.00006 0.00095 -0.00969 -0.00875 2.04480 R32 2.63856 -0.00067 -0.00048 0.00205 0.00157 2.64013 R33 2.05358 0.00020 0.00100 -0.00993 -0.00893 2.04464 R34 2.05584 -0.00006 0.00093 -0.00973 -0.00880 2.04704 R35 2.65567 -0.00222 -0.00005 -0.00486 -0.00488 2.65079 R36 2.66318 -0.00293 0.00001 -0.00647 -0.00643 2.65675 R37 2.63746 -0.00046 -0.00044 0.00195 0.00151 2.63897 R38 2.05016 -0.00022 0.00034 -0.00357 -0.00323 2.04693 R39 2.63754 -0.00084 -0.00079 0.00548 0.00466 2.64220 R40 2.05308 0.00031 0.00097 -0.00942 -0.00845 2.04462 R41 2.64007 -0.00086 -0.00086 0.00615 0.00526 2.64533 R42 2.05347 0.00006 0.00100 -0.01031 -0.00931 2.04416 R43 2.63379 -0.00042 -0.00042 0.00177 0.00135 2.63514 R44 2.05316 0.00029 0.00097 -0.00946 -0.00849 2.04467 R45 2.05242 0.00004 0.00083 -0.00838 -0.00754 2.04487 R46 2.66446 -0.00259 0.00006 -0.00667 -0.00658 2.65789 R47 2.66252 -0.00192 0.00001 -0.00525 -0.00520 2.65732 R48 2.63286 -0.00038 -0.00044 0.00215 0.00171 2.63456 R49 2.05286 -0.00023 0.00076 -0.00809 -0.00733 2.04553 R50 2.64015 -0.00116 -0.00084 0.00553 0.00465 2.64481 R51 2.05314 0.00028 0.00098 -0.00960 -0.00862 2.04452 R52 2.63995 -0.00099 -0.00085 0.00582 0.00494 2.64489 R53 2.05333 0.00006 0.00097 -0.00995 -0.00898 2.04434 R54 2.63456 -0.00071 -0.00041 0.00137 0.00096 2.63552 R55 2.05304 0.00033 0.00098 -0.00953 -0.00855 2.04449 R56 2.05048 -0.00018 0.00062 -0.00649 -0.00587 2.04461 R57 2.68154 -0.00055 0.00010 -0.00466 -0.00449 2.67705 R58 2.67435 -0.00672 -0.00020 -0.00903 -0.00919 2.66516 R59 2.62893 -0.00061 -0.00035 0.00127 0.00093 2.62987 R60 2.04914 -0.00487 0.00046 -0.01374 -0.01328 2.03586 R61 2.63864 -0.00036 -0.00076 0.00557 0.00476 2.64340 R62 2.05273 0.00042 0.00101 -0.00958 -0.00857 2.04416 R63 2.63426 -0.00191 -0.00074 0.00341 0.00262 2.63688 R64 2.05336 -0.00001 0.00101 -0.01048 -0.00947 2.04389 R65 2.64109 -0.00155 -0.00051 0.00113 0.00061 2.64170 R66 2.05299 0.00043 0.00101 -0.00955 -0.00854 2.04445 R67 2.03132 0.00626 0.00078 0.00369 0.00448 2.03579 R68 2.66402 -0.00293 -0.00023 -0.00383 -0.00403 2.65999 R69 2.65462 -0.00099 -0.00009 -0.00297 -0.00303 2.65159 R70 2.63449 0.00042 -0.00037 0.00225 0.00189 2.63637 R71 2.05391 0.00023 0.00095 -0.00928 -0.00834 2.04558 R72 2.64144 -0.00134 -0.00083 0.00531 0.00445 2.64589 R73 2.05321 0.00026 0.00100 -0.00986 -0.00886 2.04435 R74 2.64000 -0.00073 -0.00073 0.00483 0.00407 2.64407 R75 2.05336 0.00009 0.00098 -0.01001 -0.00902 2.04434 R76 2.63653 -0.00126 -0.00048 0.00141 0.00093 2.63746 R77 2.05277 0.00027 0.00097 -0.00955 -0.00858 2.04420 R78 2.05156 -0.00022 0.00081 -0.00867 -0.00786 2.04370 A1 2.07567 0.00287 -0.00009 0.00613 0.00599 2.08166 A2 2.14069 -0.02349 -0.00396 -0.01571 -0.01961 2.12107 A3 2.06555 0.02056 0.00389 0.00945 0.01337 2.07892 A4 2.04380 0.00022 0.00006 0.00191 0.00153 2.04533 A5 2.18322 -0.04051 -0.00496 -0.04737 -0.05207 2.13115 A6 2.03794 0.04075 0.00560 0.04693 0.05281 2.09075 A7 2.08803 -0.00378 -0.00113 0.00410 0.00265 2.09068 A8 2.08139 0.01164 0.00116 0.01615 0.01696 2.09835 A9 2.11377 -0.00785 -0.00005 -0.02023 -0.02057 2.09319 A10 2.08667 0.00108 0.00046 -0.00216 -0.00142 2.08525 A11 2.10743 -0.00140 -0.00042 -0.00075 -0.00161 2.10583 A12 2.07178 0.00045 -0.00113 0.01083 0.00932 2.08110 A13 2.05718 0.00324 -0.00148 0.02191 0.01923 2.07641 A14 2.07304 0.00377 -0.00071 0.01514 0.01203 2.08507 A15 2.10531 -0.00597 -0.00190 0.00241 -0.00208 2.10323 A16 2.09424 -0.00273 -0.00034 -0.00281 -0.00293 2.09131 A17 2.09340 0.01281 0.00276 0.00268 0.00505 2.09845 A18 2.09288 -0.00999 -0.00262 0.00278 -0.00021 2.09267 A19 2.10533 0.00278 0.00164 -0.01105 -0.00944 2.09588 A20 2.13390 -0.00503 0.00079 -0.02130 -0.02055 2.11335 A21 2.04378 0.00224 -0.00247 0.03233 0.02994 2.07372 A22 2.12135 -0.00126 0.00155 -0.02014 -0.01858 2.10277 A23 2.09074 -0.00033 0.00108 -0.01238 -0.01137 2.07937 A24 2.07023 0.00161 -0.00269 0.03324 0.03049 2.10072 A25 2.10083 -0.00005 -0.00015 0.00141 0.00124 2.10206 A26 2.08278 0.00015 0.00060 -0.00559 -0.00500 2.07778 A27 2.09954 -0.00009 -0.00046 0.00426 0.00379 2.10334 A28 2.07771 0.00043 -0.00038 0.00554 0.00511 2.08282 A29 2.10283 -0.00021 0.00018 -0.00268 -0.00248 2.10035 A30 2.10265 -0.00022 0.00020 -0.00286 -0.00264 2.10001 A31 2.10101 -0.00031 -0.00005 -0.00019 -0.00028 2.10073 A32 2.09905 0.00007 -0.00058 0.00588 0.00531 2.10436 A33 2.08312 0.00024 0.00063 -0.00566 -0.00503 2.07810 A34 2.12168 -0.00105 0.00149 -0.01897 -0.01747 2.10421 A35 2.09052 -0.00077 0.00063 -0.00936 -0.00878 2.08173 A36 2.07031 0.00183 -0.00217 0.02887 0.02666 2.09697 A37 2.12154 -0.00150 0.00053 -0.00958 -0.00906 2.11248 A38 2.10286 -0.00014 0.00038 -0.00486 -0.00448 2.09838 A39 2.05875 0.00164 -0.00091 0.01446 0.01356 2.07231 A40 2.11148 -0.00075 0.00054 -0.00823 -0.00768 2.10380 A41 2.08466 -0.00012 0.00038 -0.00427 -0.00391 2.08075 A42 2.08695 0.00087 -0.00093 0.01262 0.01167 2.09862 A43 2.10062 -0.00019 -0.00009 0.00056 0.00046 2.10108 A44 2.08596 0.00016 0.00031 -0.00271 -0.00241 2.08355 A45 2.09660 0.00003 -0.00022 0.00216 0.00194 2.09855 A46 2.08465 0.00015 0.00001 0.00079 0.00078 2.08543 A47 2.09906 -0.00010 0.00001 -0.00066 -0.00064 2.09842 A48 2.09947 -0.00005 -0.00002 -0.00012 -0.00014 2.09933 A49 2.09416 0.00012 -0.00009 0.00133 0.00124 2.09539 A50 2.09825 0.00002 -0.00027 0.00288 0.00261 2.10086 A51 2.09078 -0.00013 0.00036 -0.00421 -0.00384 2.08693 A52 2.11667 -0.00097 0.00053 -0.00888 -0.00834 2.10833 A53 2.08020 0.00017 0.00037 -0.00310 -0.00274 2.07747 A54 2.08630 0.00080 -0.00090 0.01196 0.01106 2.09736 A55 2.16547 -0.00200 0.00191 -0.02565 -0.02379 2.14167 A56 2.07237 -0.00067 0.00037 -0.00582 -0.00549 2.06689 A57 2.04456 0.00268 -0.00229 0.03174 0.02953 2.07408 A58 2.12035 -0.00141 0.00142 -0.01926 -0.01783 2.10252 A59 2.09235 -0.00030 0.00065 -0.00796 -0.00736 2.08498 A60 2.06961 0.00173 -0.00213 0.02787 0.02570 2.09531 A61 2.10193 -0.00025 -0.00011 0.00066 0.00051 2.10244 A62 2.08239 0.00022 0.00060 -0.00555 -0.00494 2.07745 A63 2.09885 0.00003 -0.00050 0.00494 0.00445 2.10330 A64 2.07791 0.00049 -0.00031 0.00513 0.00477 2.08268 A65 2.10235 -0.00021 0.00014 -0.00235 -0.00218 2.10017 A66 2.10293 -0.00027 0.00016 -0.00278 -0.00259 2.10034 A67 2.09953 -0.00018 -0.00012 0.00084 0.00069 2.10022 A68 2.09994 -0.00007 -0.00040 0.00364 0.00324 2.10318 A69 2.08370 0.00025 0.00051 -0.00442 -0.00391 2.07979 A70 2.12208 -0.00133 0.00141 -0.01910 -0.01768 2.10440 A71 2.08623 -0.00061 0.00091 -0.01159 -0.01076 2.07547 A72 2.07431 0.00196 -0.00237 0.03130 0.02887 2.10317 A73 2.09565 -0.00144 0.00127 -0.01735 -0.01618 2.07947 A74 2.14841 -0.00063 0.00132 -0.01601 -0.01479 2.13362 A75 2.03912 0.00207 -0.00259 0.03330 0.03075 2.06987 A76 2.12582 -0.00110 0.00154 -0.01964 -0.01808 2.10774 A77 2.08730 -0.00095 0.00112 -0.01499 -0.01392 2.07337 A78 2.06966 0.00206 -0.00268 0.03502 0.03229 2.10195 A79 2.09979 -0.00011 -0.00002 -0.00009 -0.00013 2.09965 A80 2.08401 0.00017 0.00056 -0.00515 -0.00457 2.07944 A81 2.09938 -0.00006 -0.00055 0.00525 0.00472 2.10409 A82 2.07628 0.00041 -0.00045 0.00624 0.00572 2.08200 A83 2.10328 -0.00016 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-0.00010 0.00636 0.00629 3.14075 D67 3.13704 -0.00004 -0.00011 0.00030 0.00019 3.13723 D68 -0.00848 0.00024 -0.00057 0.00755 0.00702 -0.00146 D69 0.00522 0.00030 0.00016 0.00265 0.00278 0.00800 D70 3.10717 0.00075 -0.00103 0.01809 0.01719 3.12435 D71 -3.13248 0.00002 0.00063 -0.00456 -0.00397 -3.13645 D72 -0.03054 0.00048 -0.00056 0.01089 0.01044 -0.02010 D73 3.12414 0.00040 -0.00031 0.00743 0.00712 3.13126 D74 -0.00285 0.00012 0.00048 -0.00204 -0.00153 -0.00438 D75 -0.00890 -0.00006 -0.00061 0.00386 0.00325 -0.00565 D76 -3.13590 -0.00034 0.00017 -0.00560 -0.00539 -3.14129 D77 -3.12652 -0.00045 0.00062 -0.01055 -0.00993 -3.13645 D78 0.01961 -0.00036 0.00013 -0.00575 -0.00565 0.01395 D79 0.00661 -0.00001 0.00092 -0.00705 -0.00612 0.00050 D80 -3.13044 0.00008 0.00043 -0.00225 -0.00185 -3.13229 D81 0.00560 0.00006 0.00000 0.00074 0.00076 0.00636 D82 -3.13313 -0.00010 0.00049 -0.00492 -0.00443 -3.13756 D83 3.13258 0.00033 -0.00076 0.01009 0.00936 -3.14125 D84 -0.00616 0.00017 -0.00028 0.00442 0.00418 -0.00198 D85 0.00027 -0.00000 0.00033 -0.00242 -0.00208 -0.00182 D86 -3.13979 -0.00012 0.00036 -0.00424 -0.00389 3.13951 D87 3.13898 0.00016 -0.00016 0.00327 0.00314 -3.14106 D88 -0.00107 0.00004 -0.00012 0.00145 0.00133 0.00026 D89 -0.00255 -0.00007 -0.00002 -0.00072 -0.00077 -0.00331 D90 -3.14031 -0.00014 0.00006 -0.00233 -0.00230 3.14058 D91 3.13751 0.00005 -0.00006 0.00109 0.00104 3.13855 D92 -0.00025 -0.00003 0.00002 -0.00051 -0.00049 -0.00075 D93 -0.00098 0.00008 -0.00062 0.00561 0.00496 0.00398 D94 3.13606 -0.00001 -0.00013 0.00075 0.00060 3.13666 D95 3.13680 0.00015 -0.00070 0.00722 0.00649 -3.13989 D96 -0.00935 0.00006 -0.00021 0.00236 0.00214 -0.00721 D97 3.09258 0.00050 -0.00064 0.01134 0.01065 3.10324 D98 -0.09476 0.00106 -0.00198 0.02903 0.02692 -0.06784 D99 -0.00577 0.00008 -0.00038 0.00380 0.00337 -0.00240 D100 3.09007 0.00065 -0.00173 0.02148 0.01964 3.10971 D101 -3.09280 -0.00034 0.00022 -0.00661 -0.00647 -3.09927 D102 0.01205 0.00038 -0.00119 0.01343 0.01201 0.02406 D103 0.00795 0.00000 0.00003 -0.00006 -0.00002 0.00792 D104 3.11280 0.00073 -0.00139 0.01998 0.01845 3.13125 D105 -0.00016 -0.00013 0.00045 -0.00488 -0.00437 -0.00453 D106 3.13455 0.00011 -0.00034 0.00429 0.00401 3.13856 D107 -3.09658 -0.00064 0.00169 -0.02145 -0.01988 -3.11647 D108 0.03813 -0.00040 0.00089 -0.01228 -0.01151 0.02663 D109 0.00415 0.00007 -0.00013 0.00191 0.00181 0.00596 D110 -3.13898 0.00006 -0.00024 0.00252 0.00228 -3.13670 D111 -3.13050 -0.00018 0.00066 -0.00730 -0.00666 -3.13716 D112 0.00956 -0.00019 0.00055 -0.00670 -0.00619 0.00337 D113 -0.00201 0.00002 -0.00022 0.00180 0.00158 -0.00043 D114 -3.13607 -0.00024 0.00053 -0.00734 -0.00688 3.14023 D115 3.14112 0.00003 -0.00011 0.00120 0.00110 -3.14096 D116 0.00706 -0.00023 0.00064 -0.00794 -0.00736 -0.00030 D117 -0.00419 -0.00005 0.00027 -0.00264 -0.00237 -0.00656 D118 -3.10929 -0.00072 0.00157 -0.02168 -0.02031 -3.12959 D119 3.12994 0.00021 -0.00048 0.00646 0.00601 3.13595 D120 0.02484 -0.00046 0.00083 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0.05482 0.00105 0.00135 -0.00123 0.00024 0.05506 D157 0.03718 -0.00007 0.00087 -0.00491 -0.00395 0.03322 D158 -3.14116 -0.00003 -0.00120 0.01124 0.01004 -3.13112 D159 -3.08054 0.00040 0.00202 -0.01238 -0.01021 -3.09074 D160 0.02432 0.00044 -0.00005 0.00378 0.00379 0.02810 D161 -0.03131 -0.00033 -0.00058 0.00250 0.00182 -0.02949 D162 3.10134 0.00020 -0.00162 0.01247 0.01079 3.11214 D163 -3.13616 -0.00038 0.00150 -0.01369 -0.01219 3.13484 D164 -0.00350 0.00015 0.00046 -0.00373 -0.00322 -0.00672 D165 -0.03623 0.00027 -0.00183 0.01301 0.01098 -0.02525 D166 3.12148 0.00127 -0.00173 0.01968 0.01802 3.13950 D167 3.11416 -0.00025 -0.00078 0.00307 0.00215 3.11631 D168 -0.01132 0.00075 -0.00068 0.00974 0.00919 -0.00212 D169 3.07435 0.00155 -0.00041 0.02312 0.02296 3.09731 D170 -0.04552 0.00135 0.00117 0.00869 0.01015 -0.03537 D171 0.01585 -0.00133 -0.00084 -0.01090 -0.01186 0.00399 D172 -3.10402 -0.00153 0.00074 -0.02533 -0.02467 -3.12869 D173 -3.08571 -0.00151 0.00037 -0.02279 -0.02235 -3.10806 D174 0.08477 -0.00206 0.00067 -0.03226 -0.03149 0.05328 D175 -0.03122 0.00147 0.00072 0.01380 0.01462 -0.01660 D176 3.13926 0.00092 0.00103 0.00432 0.00548 -3.13844 D177 0.00471 0.00039 0.00043 0.00164 0.00206 0.00677 D178 -3.13369 0.00021 0.00088 -0.00395 -0.00310 -3.13679 D179 3.12451 0.00057 -0.00110 0.01579 0.01479 3.13930 D180 -0.01388 0.00040 -0.00066 0.01019 0.00963 -0.00426 D181 -0.01044 0.00046 0.00010 0.00534 0.00542 -0.00501 D182 3.13910 -0.00005 0.00006 -0.00098 -0.00091 3.13819 D183 3.12794 0.00064 -0.00035 0.01095 0.01062 3.13856 D184 -0.00571 0.00013 -0.00039 0.00463 0.00429 -0.00142 D185 -0.00479 -0.00033 -0.00020 -0.00261 -0.00278 -0.00758 D186 -3.13958 -0.00047 -0.00033 -0.00360 -0.00387 3.13974 D187 3.12886 0.00018 -0.00016 0.00371 0.00354 3.13240 D188 -0.00592 0.00004 -0.00029 0.00271 0.00246 -0.00346 D189 0.02623 -0.00069 -0.00021 -0.00751 -0.00766 0.01857 D190 3.13903 -0.00016 -0.00047 0.00148 0.00115 3.14018 D191 -3.12213 -0.00054 -0.00008 -0.00649 -0.00656 -3.12869 D192 -0.00933 -0.00002 -0.00034 0.00249 0.00225 -0.00708 Item Value Threshold Converged? Maximum Force 0.040750 0.000450 NO RMS Force 0.004646 0.000300 NO Maximum Displacement 0.743666 0.001800 NO RMS Displacement 0.159027 0.001200 NO Predicted change in Energy=-1.802731D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C42H30 Framework group C1[X(C42H30)] Deg. of freedom 210 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.275792 0.657134 -0.095083 2 6 0 -0.145334 1.497735 0.121544 3 6 0 1.149671 0.898950 -0.006387 4 6 0 1.287294 -0.498384 0.096013 5 6 0 0.136153 -1.299361 0.309079 6 6 0 -1.140656 -0.739811 0.073255 7 6 0 -2.339561 -1.636004 -0.051046 8 6 0 -3.056996 -1.689386 -1.258114 9 6 0 -4.151505 -2.543612 -1.393533 10 6 0 -4.557189 -3.350963 -0.324975 11 6 0 -3.850172 -3.298150 0.880864 12 6 0 -2.748454 -2.452370 1.016140 13 1 0 -2.213721 -2.402434 1.955653 14 1 0 -4.146917 -3.913056 1.720097 15 1 0 -5.408695 -4.009828 -0.430418 16 1 0 -4.682639 -2.571528 -2.335575 17 1 0 -2.734074 -1.077891 -2.090537 18 6 0 0.294237 -2.784338 0.519622 19 6 0 0.234697 -3.678510 -0.560131 20 6 0 0.394541 -5.049081 -0.355105 21 6 0 0.609128 -5.551720 0.933058 22 6 0 0.664620 -4.668928 2.015851 23 6 0 0.510458 -3.296011 1.807984 24 1 0 0.548570 -2.610843 2.646143 25 1 0 0.828903 -5.042127 3.018054 26 1 0 0.730869 -6.615464 1.089513 27 1 0 0.348931 -5.721306 -1.201697 28 1 0 0.068649 -3.292549 -1.556625 29 6 0 2.598890 -1.165557 -0.220244 30 6 0 3.291880 -1.954223 0.710050 31 6 0 4.483119 -2.589049 0.352123 32 6 0 4.998909 -2.451795 -0.940188 33 6 0 4.312649 -1.664559 -1.872327 34 6 0 3.126371 -1.024174 -1.515740 35 1 0 2.587827 -0.423978 -2.237320 36 1 0 4.695296 -1.544264 -2.877222 37 1 0 5.919457 -2.948142 -1.216514 38 1 0 4.999990 -3.189535 1.088952 39 1 0 2.910421 -2.046001 1.719688 40 6 0 2.347038 1.748144 -0.308686 41 6 0 2.248505 2.744285 -1.296724 42 6 0 3.346797 3.540302 -1.618850 43 6 0 4.567929 3.359053 -0.959467 44 6 0 4.674923 2.368424 0.023450 45 6 0 3.579596 1.566576 0.343394 46 1 0 3.661945 0.815512 1.117840 47 1 0 5.608791 2.213109 0.547158 48 1 0 5.420741 3.976374 -1.208387 49 1 0 3.242336 4.297280 -2.384753 50 1 0 1.307244 2.872714 -1.815595 51 6 0 -0.276704 2.887973 0.705783 52 6 0 0.636162 3.239439 1.730480 53 6 0 0.555245 4.459497 2.395044 54 6 0 -0.454027 5.375651 2.080798 55 6 0 -1.397478 5.019207 1.116475 56 6 0 -1.326350 3.793829 0.447452 57 1 0 -2.077434 3.559228 -0.288347 58 1 0 -2.210335 5.686555 0.862769 59 1 0 -0.514684 6.328922 2.588156 60 1 0 1.279979 4.673717 3.168993 61 1 0 1.379185 2.520452 2.033160 62 6 0 -2.621635 1.224355 -0.422782 63 6 0 -2.795913 1.891037 -1.650185 64 6 0 -4.044996 2.389526 -2.021170 65 6 0 -5.143007 2.237086 -1.165872 66 6 0 -4.977692 1.577356 0.056886 67 6 0 -3.731364 1.065552 0.421108 68 1 0 -3.605347 0.557088 1.367251 69 1 0 -5.816922 1.453955 0.728177 70 1 0 -6.112301 2.625188 -1.449016 71 1 0 -4.156826 2.894659 -2.971261 72 1 0 -1.943159 2.003452 -2.307390 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0960509 0.0948385 0.0552287 Standard basis: 6-31G(d) (6D, 7F) There are 690 symmetry adapted cartesian basis functions of A symmetry. There are 690 symmetry adapted basis functions of A symmetry. 690 basis functions, 1296 primitive gaussians, 690 cartesian basis functions 141 alpha electrons 141 beta electrons nuclear repulsion energy 4603.6789334325 Hartrees. NAtoms= 72 NActive= 72 NUniq= 72 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 690 RedAO= T EigKep= 2.24D-04 NBF= 690 NBsUse= 690 1.00D-06 EigRej= -1.00D+00 NBFU= 690 Initial guess from the checkpoint file: "/scratch/webmo-5066/610743/Gau-11051.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.915908 0.005333 0.010100 -0.401225 Ang= 47.33 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1618.52398719 A.U. after 14 cycles NFock= 14 Conv=0.34D-08 -V/T= 2.0099 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004422401 -0.008806819 0.004884634 2 6 0.000003073 -0.000252599 -0.001021927 3 6 -0.004258216 -0.001298354 0.003155332 4 6 0.001596528 0.002027486 -0.004020535 5 6 0.006916942 0.008239281 -0.003378320 6 6 0.002809819 -0.000003342 -0.000310608 7 6 0.002005015 -0.000467643 0.002207292 8 6 0.004936864 -0.005714906 -0.002034434 9 6 0.000308500 -0.003385428 0.001884696 10 6 0.000057458 0.000236662 0.006681995 11 6 -0.000748292 0.003958437 0.001262540 12 6 -0.004068908 0.004981409 -0.001600268 13 1 0.001122454 -0.001810870 0.000394576 14 1 0.000336612 -0.002666721 -0.002611421 15 1 0.000006245 -0.000132680 -0.003338390 16 1 -0.000414084 0.002436853 -0.002936548 17 1 -0.001143978 0.002125610 -0.000020381 18 6 -0.002887132 0.000844658 0.000509337 19 6 0.000264133 -0.005383838 0.001672776 20 6 -0.001849500 -0.003622686 0.001756693 21 6 -0.004767248 0.002309967 0.002866890 22 6 -0.000721517 0.004945652 -0.000484080 23 6 0.001857279 0.003396403 -0.003244800 24 1 -0.001276390 -0.002243622 0.001489740 25 1 0.001131299 -0.003377527 -0.000166960 26 1 0.002550855 -0.001117936 -0.001538326 27 1 0.002327930 0.001729196 -0.001939431 28 1 -0.000446296 0.003093596 -0.000494665 29 6 -0.001759986 -0.001709296 -0.002867227 30 6 -0.000537180 0.004539845 0.003282950 31 6 -0.002233376 0.003161612 -0.000249681 32 6 -0.006249251 -0.001028669 -0.002320757 33 6 -0.000702996 -0.004002444 -0.000510839 34 6 0.004651606 -0.005742324 -0.002570880 35 1 -0.000970689 0.002478048 0.000557741 36 1 0.001922226 0.002972440 0.000950646 37 1 0.003106252 0.000611700 0.001190349 38 1 0.002957738 -0.002023382 0.000970588 39 1 0.000827666 -0.000853585 -0.000748449 40 6 -0.003462833 -0.002456443 -0.001881947 41 6 0.004671572 -0.003421808 0.002296030 42 6 0.002514337 -0.003306148 0.000198904 43 6 -0.000706212 -0.001982805 -0.006565584 44 6 -0.002209144 0.001766387 -0.002771538 45 6 -0.007081200 0.003013925 0.002572186 46 1 0.001389359 -0.000875289 0.001069052 47 1 0.001719926 -0.000936959 0.003217817 48 1 0.000248296 0.001193685 0.003061989 49 1 -0.001282827 0.002971364 0.001910325 50 1 -0.002036883 0.001466561 -0.000602219 51 6 0.002440282 -0.000723961 -0.004044069 52 6 -0.005810198 0.004363402 -0.006290457 53 6 -0.000352273 0.002131490 -0.002664546 54 6 0.005738586 0.001344713 -0.004305980 55 6 0.003423731 0.000039455 -0.000491218 56 6 0.003877870 -0.000115724 0.008545660 57 1 -0.001804852 0.001166151 0.002106530 58 1 -0.004270930 0.000300537 0.000632396 59 1 -0.002632102 -0.001117208 0.001828553 60 1 -0.001079281 -0.002235167 0.003345286 61 1 0.003966938 -0.000649297 0.002972903 62 6 0.000677688 0.000028495 -0.000688059 63 6 0.000375327 -0.004508787 -0.005782443 64 6 0.000436789 -0.004630234 -0.001366891 65 6 0.005006989 -0.001876276 0.003580312 66 6 0.001818802 0.003406227 0.002242064 67 6 -0.002962261 0.004536064 0.004051552 68 1 0.000428974 -0.002441721 -0.001014331 69 1 -0.002189014 -0.001764318 -0.002235336 70 1 -0.002614880 0.001017648 -0.001729543 71 1 -0.001513963 0.003304040 -0.000219933 72 1 0.001034332 0.002547817 0.001712683 ------------------------------------------------------------------- Cartesian Forces: Max 0.008806819 RMS 0.002922469 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012978363 RMS 0.002133376 Search for a local minimum. Step number 5 out of a maximum of 406 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -1.30D-02 DEPred=-1.80D-02 R= 7.22D-01 TightC=F SS= 1.41D+00 RLast= 5.96D-01 DXNew= 1.4270D+00 1.7874D+00 Trust test= 7.22D-01 RLast= 5.96D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01552 0.02525 0.02581 0.02625 0.02630 Eigenvalues --- 0.02634 0.02641 0.02658 0.02666 0.02674 Eigenvalues --- 0.02677 0.02689 0.02708 0.02711 0.02716 Eigenvalues --- 0.02727 0.02741 0.02745 0.02749 0.02751 Eigenvalues --- 0.02762 0.02768 0.02769 0.02771 0.02771 Eigenvalues --- 0.02785 0.02795 0.02797 0.02798 0.02799 Eigenvalues --- 0.02801 0.02808 0.02816 0.02819 0.02820 Eigenvalues --- 0.02825 0.02826 0.02834 0.02838 0.02839 Eigenvalues --- 0.02843 0.02845 0.02858 0.02859 0.02860 Eigenvalues --- 0.02861 0.02863 0.02863 0.02864 0.02866 Eigenvalues --- 0.02867 0.02867 0.02868 0.02871 0.02872 Eigenvalues --- 0.02874 0.02876 0.02877 0.02878 0.02879 Eigenvalues --- 0.02881 0.02886 0.02886 0.02889 0.02890 Eigenvalues --- 0.02910 0.02929 0.02980 0.03494 0.15357 Eigenvalues --- 0.15989 0.15993 0.15994 0.15996 0.15996 Eigenvalues --- 0.15997 0.15997 0.15998 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16024 0.16096 0.21836 Eigenvalues --- 0.21996 0.21998 0.21999 0.22000 0.22000 Eigenvalues --- 0.22000 0.22000 0.22000 0.22000 0.22000 Eigenvalues --- 0.22015 0.22051 0.23465 0.23475 0.23476 Eigenvalues --- 0.23480 0.23502 0.23988 0.24249 0.24514 Eigenvalues --- 0.24729 0.24784 0.24815 0.24906 0.24953 Eigenvalues --- 0.24976 0.24989 0.24992 0.24993 0.25000 Eigenvalues --- 0.25722 0.33122 0.33144 0.33159 0.33173 Eigenvalues --- 0.33210 0.33215 0.33230 0.33243 0.33255 Eigenvalues --- 0.33260 0.33262 0.33266 0.33269 0.33271 Eigenvalues --- 0.33274 0.33278 0.33280 0.33287 0.33289 Eigenvalues --- 0.33293 0.33297 0.33331 0.33338 0.33390 Eigenvalues --- 0.33453 0.33470 0.33575 0.33675 0.33748 Eigenvalues --- 0.34661 0.45419 0.47793 0.48069 0.49340 Eigenvalues --- 0.49993 0.50034 0.50115 0.50126 0.50174 Eigenvalues --- 0.50242 0.50309 0.50340 0.50369 0.50455 Eigenvalues --- 0.50489 0.50915 0.51355 0.52374 0.53037 Eigenvalues --- 0.53091 0.53261 0.53854 0.54435 0.54486 Eigenvalues --- 0.54848 0.55131 0.55358 0.55455 0.55465 Eigenvalues --- 0.55858 0.56229 0.56260 0.56307 0.56355 Eigenvalues --- 0.56418 0.56471 0.56544 0.56683 0.56719 Eigenvalues --- 0.56744 0.56782 0.56847 0.56962 0.57167 Eigenvalues --- 0.57177 0.57214 0.57739 0.58154 0.77893 RFO step: Lambda=-1.22432841D-02 EMin= 1.55217638D-02 Quartic linear search produced a step of 0.05878. Iteration 1 RMS(Cart)= 0.14271406 RMS(Int)= 0.00392200 Iteration 2 RMS(Cart)= 0.00774355 RMS(Int)= 0.00016012 Iteration 3 RMS(Cart)= 0.00002990 RMS(Int)= 0.00015931 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00015931 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69342 -0.00052 -0.00081 -0.00652 -0.00765 2.68577 R2 2.67118 0.00457 -0.00103 0.00284 0.00180 2.67297 R3 2.82855 0.00023 0.00150 0.00438 0.00588 2.83443 R4 2.70696 -0.00551 -0.00021 -0.01066 -0.01107 2.69589 R5 2.86052 -0.00280 0.00139 -0.00151 -0.00011 2.86041 R6 2.66040 0.00648 -0.00118 0.00507 0.00392 2.66432 R7 2.83220 0.00091 0.00112 0.00436 0.00548 2.83767 R8 2.68054 -0.00068 -0.00145 -0.00922 -0.01044 2.67010 R9 2.84429 -0.00018 0.00129 0.00257 0.00386 2.84815 R10 2.67177 -0.00187 -0.00167 -0.01255 -0.01395 2.65783 R11 2.84996 -0.00347 0.00165 -0.00174 -0.00009 2.84988 R12 2.83836 0.00008 0.00129 0.00333 0.00462 2.84297 R13 2.65543 -0.00096 -0.00036 -0.00405 -0.00439 2.65104 R14 2.65406 -0.00145 -0.00034 -0.00490 -0.00524 2.64883 R15 2.63614 -0.00066 0.00007 -0.00180 -0.00172 2.63443 R16 2.04504 0.00201 -0.00042 0.00388 0.00346 2.04851 R17 2.64441 -0.00340 0.00027 -0.00566 -0.00539 2.63902 R18 2.04434 0.00366 -0.00051 0.00829 0.00778 2.05212 R19 2.64340 -0.00339 0.00027 -0.00566 -0.00539 2.63800 R20 2.04430 0.00334 -0.00054 0.00726 0.00673 2.05103 R21 2.63712 -0.00031 0.00012 -0.00094 -0.00083 2.63629 R22 2.04447 0.00356 -0.00050 0.00804 0.00753 2.05200 R23 2.04503 0.00187 -0.00031 0.00412 0.00381 2.04884 R24 2.65165 -0.00165 -0.00008 -0.00411 -0.00419 2.64746 R25 2.65130 -0.00123 -0.00016 -0.00375 -0.00391 2.64740 R26 2.63618 -0.00046 0.00006 -0.00144 -0.00138 2.63480 R27 2.04365 0.00313 -0.00049 0.00691 0.00642 2.05006 R28 2.64431 -0.00290 0.00025 -0.00487 -0.00462 2.63969 R29 2.04465 0.00344 -0.00050 0.00770 0.00721 2.05186 R30 2.64213 -0.00254 0.00024 -0.00430 -0.00406 2.63807 R31 2.04480 0.00318 -0.00051 0.00689 0.00638 2.05117 R32 2.64013 -0.00115 0.00009 -0.00254 -0.00245 2.63768 R33 2.04464 0.00353 -0.00053 0.00786 0.00734 2.05198 R34 2.04704 0.00292 -0.00052 0.00619 0.00567 2.05271 R35 2.65079 -0.00088 -0.00029 -0.00363 -0.00392 2.64687 R36 2.65675 -0.00114 -0.00038 -0.00453 -0.00490 2.65185 R37 2.63897 -0.00054 0.00009 -0.00150 -0.00142 2.63756 R38 2.04693 0.00070 -0.00019 0.00124 0.00105 2.04799 R39 2.64220 -0.00331 0.00027 -0.00548 -0.00521 2.63699 R40 2.04462 0.00354 -0.00050 0.00799 0.00749 2.05211 R41 2.64533 -0.00349 0.00031 -0.00569 -0.00538 2.63995 R42 2.04416 0.00338 -0.00055 0.00734 0.00680 2.05096 R43 2.63514 -0.00061 0.00008 -0.00165 -0.00157 2.63356 R44 2.04467 0.00351 -0.00050 0.00792 0.00742 2.05208 R45 2.04487 0.00240 -0.00044 0.00506 0.00462 2.04950 R46 2.65789 -0.00074 -0.00039 -0.00379 -0.00417 2.65372 R47 2.65732 -0.00036 -0.00031 -0.00278 -0.00308 2.65424 R48 2.63456 -0.00005 0.00010 -0.00060 -0.00050 2.63407 R49 2.04553 0.00224 -0.00043 0.00460 0.00416 2.04969 R50 2.64481 -0.00406 0.00027 -0.00680 -0.00653 2.63828 R51 2.04452 0.00357 -0.00051 0.00806 0.00755 2.05207 R52 2.64489 -0.00340 0.00029 -0.00567 -0.00538 2.63950 R53 2.04434 0.00330 -0.00053 0.00715 0.00663 2.05097 R54 2.63552 -0.00092 0.00006 -0.00227 -0.00221 2.63330 R55 2.04449 0.00357 -0.00050 0.00808 0.00758 2.05207 R56 2.04461 0.00113 -0.00034 0.00189 0.00154 2.04615 R57 2.67705 -0.00314 -0.00026 -0.00753 -0.00780 2.66925 R58 2.66516 -0.00177 -0.00054 -0.00689 -0.00744 2.65772 R59 2.62987 -0.00052 0.00005 -0.00155 -0.00149 2.62838 R60 2.03586 0.00437 -0.00078 0.00806 0.00728 2.04314 R61 2.64340 -0.00365 0.00028 -0.00582 -0.00553 2.63787 R62 2.04416 0.00378 -0.00050 0.00869 0.00819 2.05235 R63 2.63688 -0.00326 0.00015 -0.00578 -0.00561 2.63127 R64 2.04389 0.00339 -0.00056 0.00731 0.00675 2.05064 R65 2.64170 -0.00120 0.00004 -0.00291 -0.00288 2.63882 R66 2.04445 0.00381 -0.00050 0.00879 0.00829 2.05274 R67 2.03579 -0.00065 0.00026 0.00058 0.00085 2.03664 R68 2.65999 -0.00185 -0.00024 -0.00521 -0.00545 2.65454 R69 2.65159 -0.00120 -0.00018 -0.00364 -0.00381 2.64778 R70 2.63637 -0.00028 0.00011 -0.00088 -0.00077 2.63561 R71 2.04558 0.00314 -0.00049 0.00698 0.00649 2.05207 R72 2.64589 -0.00328 0.00026 -0.00555 -0.00530 2.64059 R73 2.04435 0.00358 -0.00052 0.00802 0.00750 2.05185 R74 2.64407 -0.00315 0.00024 -0.00535 -0.00511 2.63896 R75 2.04434 0.00330 -0.00053 0.00717 0.00664 2.05097 R76 2.63746 -0.00078 0.00005 -0.00212 -0.00207 2.63539 R77 2.04420 0.00352 -0.00050 0.00790 0.00740 2.05160 R78 2.04370 0.00251 -0.00046 0.00523 0.00477 2.04848 A1 2.08166 -0.00196 0.00035 0.00088 0.00030 2.08195 A2 2.12107 0.00314 -0.00115 -0.00182 -0.00260 2.11847 A3 2.07892 -0.00111 0.00079 0.00209 0.00324 2.08216 A4 2.04533 0.00261 0.00009 0.01581 0.01486 2.06019 A5 2.13115 0.01023 -0.00306 0.01119 0.00860 2.13975 A6 2.09075 -0.01298 0.00310 -0.02838 -0.02475 2.06600 A7 2.09068 0.00059 0.00016 0.00669 0.00602 2.09670 A8 2.09835 -0.01163 0.00100 -0.03750 -0.03612 2.06223 A9 2.09319 0.01105 -0.00121 0.03053 0.02966 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-0.01084 0.00208 D121 -3.12504 -0.00038 0.00054 -0.00495 -0.00430 -3.12934 D122 -0.00013 -0.00029 0.00137 0.00035 0.00180 0.00167 D123 -0.00583 0.00072 -0.00061 0.01327 0.01263 0.00680 D124 3.11908 0.00080 0.00023 0.01857 0.01874 3.13781 D125 3.12945 0.00037 -0.00051 0.00642 0.00598 3.13542 D126 -0.04257 0.00067 0.00053 0.01744 0.01804 -0.02453 D127 0.01097 -0.00069 0.00067 -0.01212 -0.01144 -0.00047 D128 3.12214 -0.00038 0.00171 -0.00110 0.00062 3.12276 D129 -0.00104 -0.00028 0.00018 -0.00575 -0.00557 -0.00661 D130 3.13914 -0.00017 0.00035 -0.00260 -0.00225 3.13689 D131 -3.12567 -0.00039 -0.00062 -0.01116 -0.01177 -3.13744 D132 0.01450 -0.00028 -0.00045 -0.00800 -0.00845 0.00606 D133 0.00287 -0.00018 0.00021 -0.00308 -0.00289 -0.00002 D134 -3.14125 0.00006 -0.00014 0.00096 0.00081 -3.14043 D135 -3.13729 -0.00029 0.00004 -0.00628 -0.00625 3.13965 D136 0.00179 -0.00005 -0.00031 -0.00225 -0.00255 -0.00076 D137 0.00229 0.00021 -0.00014 0.00418 0.00403 0.00632 D138 -3.13891 0.00021 -0.00073 0.00217 0.00147 -3.13744 D139 -3.13678 -0.00003 0.00020 0.00014 0.00033 -3.13645 D140 0.00520 -0.00003 -0.00038 -0.00187 -0.00223 0.00297 D141 -0.00932 0.00021 -0.00030 0.00351 0.00324 -0.00608 D142 -3.12019 -0.00015 -0.00128 -0.00775 -0.00899 -3.12917 D143 3.13188 0.00021 0.00028 0.00548 0.00578 3.13766 D144 0.02102 -0.00016 -0.00070 -0.00577 -0.00645 0.01457 D145 -3.07190 -0.00109 0.00198 -0.00068 0.00145 -3.07045 D146 0.01526 -0.00051 0.00207 0.00874 0.01093 0.02619 D147 -0.06992 0.00182 0.00092 0.04139 0.04231 -0.02761 D148 3.01724 0.00241 0.00101 0.05080 0.05179 3.06902 D149 3.06129 0.00001 -0.00171 0.00289 0.00135 3.06264 D150 -0.10379 -0.00027 -0.00207 -0.00766 -0.00958 -0.11337 D151 0.07328 -0.00173 -0.00103 -0.04156 -0.04267 0.03060 D152 -3.09181 -0.00201 -0.00140 -0.05211 -0.05360 3.13778 D153 0.01751 -0.00052 -0.00038 -0.01212 -0.01245 0.00506 D154 -3.14128 -0.00021 -0.00001 -0.00579 -0.00576 3.13615 D155 -3.06934 -0.00118 -0.00036 -0.02157 -0.02187 -3.09121 D156 0.05506 -0.00086 0.00001 -0.01523 -0.01517 0.03989 D157 0.03322 -0.00072 -0.00023 -0.01784 -0.01808 0.01515 D158 -3.13112 0.00006 0.00059 0.00250 0.00306 -3.12806 D159 -3.09074 -0.00107 -0.00060 -0.02449 -0.02503 -3.11577 D160 0.02810 -0.00030 0.00022 -0.00415 -0.00390 0.02421 D161 -0.02949 0.00079 0.00011 0.01735 0.01744 -0.01205 D162 3.11214 0.00085 0.00063 0.02287 0.02348 3.13562 D163 3.13484 0.00001 -0.00072 -0.00297 -0.00368 3.13116 D164 -0.00672 0.00007 -0.00019 0.00255 0.00236 -0.00436 D165 -0.02525 0.00039 0.00065 0.01321 0.01384 -0.01141 D166 3.13950 0.00060 0.00106 0.02362 0.02473 -3.11895 D167 3.11631 0.00033 0.00013 0.00785 0.00793 3.12424 D168 -0.00212 0.00055 0.00054 0.01826 0.01882 0.01670 D169 3.09731 -0.00013 0.00135 0.00461 0.00599 3.10330 D170 -0.03537 -0.00015 0.00060 0.00192 0.00254 -0.03283 D171 0.00399 0.00007 -0.00070 -0.00407 -0.00477 -0.00078 D172 -3.12869 0.00005 -0.00145 -0.00676 -0.00822 -3.13691 D173 -3.10806 0.00012 -0.00131 -0.00466 -0.00595 -3.11402 D174 0.05328 -0.00008 -0.00185 -0.01226 -0.01410 0.03919 D175 -0.01660 -0.00008 0.00086 0.00445 0.00532 -0.01128 D176 -3.13844 -0.00029 0.00032 -0.00315 -0.00283 -3.14127 D177 0.00677 0.00002 0.00012 0.00205 0.00218 0.00895 D178 -3.13679 -0.00001 -0.00018 0.00016 -0.00002 -3.13681 D179 3.13930 0.00005 0.00087 0.00480 0.00568 -3.13820 D180 -0.00426 0.00002 0.00057 0.00291 0.00348 -0.00077 D181 -0.00501 -0.00011 0.00032 -0.00037 -0.00005 -0.00506 D182 3.13819 0.00000 -0.00005 -0.00042 -0.00047 3.13772 D183 3.13856 -0.00008 0.00062 0.00153 0.00215 3.14072 D184 -0.00142 0.00002 0.00025 0.00148 0.00173 0.00031 D185 -0.00758 0.00010 -0.00016 0.00079 0.00062 -0.00695 D186 3.13974 0.00013 -0.00023 0.00093 0.00071 3.14045 D187 3.13240 -0.00000 0.00021 0.00084 0.00104 3.13345 D188 -0.00346 0.00003 0.00014 0.00098 0.00113 -0.00234 D189 0.01857 0.00001 -0.00045 -0.00286 -0.00330 0.01526 D190 3.14018 0.00023 0.00007 0.00487 0.00494 -3.13806 D191 -3.12869 -0.00002 -0.00039 -0.00302 -0.00341 -3.13210 D192 -0.00708 0.00020 0.00013 0.00470 0.00484 -0.00224 Item Value Threshold Converged? Maximum Force 0.012978 0.000450 NO RMS Force 0.002133 0.000300 NO Maximum Displacement 0.760168 0.001800 NO RMS Displacement 0.144788 0.001200 NO Predicted change in Energy=-7.732576D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C42H30 Framework group C1[X(C42H30)] Deg. of freedom 210 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.034557 1.429122 -0.093985 2 6 0 1.277067 0.760668 0.077155 3 6 0 1.292183 -0.662426 -0.021721 4 6 0 0.086820 -1.389947 0.053275 5 6 0 -1.131850 -0.695636 0.224217 6 6 0 -1.168871 0.698751 0.044083 7 6 0 -2.505921 1.382742 -0.044166 8 6 0 -2.932545 1.954135 -1.252283 9 6 0 -4.184253 2.560590 -1.346599 10 6 0 -5.027324 2.614164 -0.234576 11 6 0 -4.609628 2.049095 0.971641 12 6 0 -3.361494 1.432939 1.064993 13 1 0 -3.036831 0.997921 2.003522 14 1 0 -5.255309 2.080336 1.844132 15 1 0 -6.000027 3.090037 -0.308012 16 1 0 -4.496478 2.995207 -2.291518 17 1 0 -2.279367 1.909607 -2.116273 18 6 0 -2.417253 -1.456770 0.430979 19 6 0 -3.242243 -1.784080 -0.652994 20 6 0 -4.428056 -2.489685 -0.453045 21 6 0 -4.811855 -2.872704 0.834286 22 6 0 -3.999154 -2.545419 1.921134 23 6 0 -2.809203 -1.844440 1.718895 24 1 0 -2.178594 -1.584924 2.564421 25 1 0 -4.288285 -2.834587 2.927056 26 1 0 -5.736875 -3.419327 0.988269 27 1 0 -5.054471 -2.737273 -1.304664 28 1 0 -2.947769 -1.482756 -1.652685 29 6 0 0.043331 -2.871801 -0.218368 30 6 0 -0.317515 -3.805976 0.760902 31 6 0 -0.378308 -5.166521 0.455452 32 6 0 -0.089387 -5.613109 -0.834634 33 6 0 0.268269 -4.687329 -1.817807 34 6 0 0.337222 -3.329425 -1.511989 35 1 0 0.616902 -2.608286 -2.272238 36 1 0 0.498997 -5.020670 -2.825209 37 1 0 -0.142123 -6.670772 -1.072300 38 1 0 -0.657509 -5.874420 1.230162 39 1 0 -0.532869 -3.465825 1.767097 40 6 0 2.606891 -1.340964 -0.278685 41 6 0 3.425397 -0.855383 -1.311294 42 6 0 4.648269 -1.459166 -1.599308 43 6 0 5.081875 -2.557492 -0.854456 44 6 0 4.279619 -3.044217 0.180164 45 6 0 3.053468 -2.446163 0.464214 46 1 0 2.441800 -2.821311 1.275099 47 1 0 4.605610 -3.895336 0.770522 48 1 0 6.034209 -3.028366 -1.076424 49 1 0 5.261110 -1.067620 -2.405728 50 1 0 3.083464 -0.004319 -1.890294 51 6 0 2.512470 1.458215 0.604778 52 6 0 3.152001 0.852583 1.709037 53 6 0 4.245174 1.445187 2.332200 54 6 0 4.738986 2.670026 1.880035 55 6 0 4.105593 3.292969 0.807863 56 6 0 3.005349 2.705145 0.180268 57 1 0 2.553883 3.206672 -0.660077 58 1 0 4.462572 4.249293 0.436412 59 1 0 5.599398 3.129170 2.355887 60 1 0 4.701094 0.944489 3.181293 61 1 0 2.751321 -0.072747 2.099138 62 6 0 -0.028328 2.901944 -0.370724 63 6 0 0.375860 3.374930 -1.630155 64 6 0 0.290574 4.731019 -1.944710 65 6 0 -0.191463 5.639445 -0.998685 66 6 0 -0.591309 5.178816 0.257536 67 6 0 -0.519182 3.820755 0.566320 68 1 0 -0.833167 3.464972 1.540949 69 1 0 -0.966259 5.876587 0.999950 70 1 0 -0.255659 6.695841 -1.239191 71 1 0 0.603747 5.076773 -2.925177 72 1 0 0.752486 2.664088 -2.359572 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0967751 0.0946490 0.0548662 Standard basis: 6-31G(d) (6D, 7F) There are 690 symmetry adapted cartesian basis functions of A symmetry. There are 690 symmetry adapted basis functions of A symmetry. 690 basis functions, 1296 primitive gaussians, 690 cartesian basis functions 141 alpha electrons 141 beta electrons nuclear repulsion energy 4600.3286464663 Hartrees. NAtoms= 72 NActive= 72 NUniq= 72 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 690 RedAO= T EigKep= 1.94D-04 NBF= 690 NBsUse= 690 1.00D-06 EigRej= -1.00D+00 NBFU= 690 Initial guess from the checkpoint file: "/scratch/webmo-5066/610743/Gau-11051.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.845512 0.002898 -0.002376 0.533943 Ang= 64.55 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1618.53260002 A.U. after 13 cycles NFock= 13 Conv=0.74D-08 -V/T= 2.0099 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003405469 -0.005994919 0.003044655 2 6 -0.000158731 -0.002283402 -0.000822624 3 6 -0.002795599 0.000481304 0.003469495 4 6 0.002640253 0.002728495 0.000427286 5 6 0.006742226 0.001977298 -0.002562486 6 6 -0.001189797 0.001675354 -0.003112741 7 6 -0.001182795 0.000671799 0.003529893 8 6 0.001487633 -0.002950425 0.000007087 9 6 -0.000525912 0.000135101 -0.000131105 10 6 0.000116883 0.000253445 0.001679845 11 6 0.000249099 -0.000012404 0.000583068 12 6 -0.003141886 0.001781029 -0.001465428 13 1 0.000304754 -0.000974272 -0.000369514 14 1 -0.000070543 -0.000535606 -0.000796056 15 1 0.000027543 -0.000061947 -0.000953761 16 1 0.000067081 0.000409739 -0.000857060 17 1 -0.000535662 0.001411168 -0.000272489 18 6 -0.002703617 0.002772659 0.002638351 19 6 0.000362512 -0.001787279 0.000927481 20 6 -0.000054137 -0.000645240 -0.000142352 21 6 -0.001265367 0.000721855 0.000732293 22 6 -0.000213337 0.000730744 0.000114129 23 6 0.000886724 0.000926522 -0.001076947 24 1 -0.000087952 -0.000844498 0.000391739 25 1 0.000395484 -0.000809054 -0.000132200 26 1 0.000716249 -0.000331098 -0.000429594 27 1 0.000621851 0.000343973 -0.000461500 28 1 0.000212577 0.000887662 -0.000208656 29 6 -0.004931535 -0.001129032 -0.000481872 30 6 -0.000201984 0.001943205 0.002658437 31 6 -0.000352773 -0.000331035 -0.000452557 32 6 -0.001677940 0.000161134 -0.000751857 33 6 0.000182737 -0.000071245 0.000509387 34 6 0.000898809 -0.002655866 -0.000455440 35 1 -0.000024142 0.001429291 0.000269418 36 1 0.000668611 0.000604964 0.000150649 37 1 0.000877828 0.000143763 0.000379117 38 1 0.000739623 -0.000347607 0.000414480 39 1 0.000527695 -0.000984750 -0.000377095 40 6 0.001535928 -0.002213689 -0.002716388 41 6 0.002843704 -0.000563250 0.001296058 42 6 -0.000151650 -0.000187630 -0.000319769 43 6 -0.000089546 -0.000654575 -0.001556556 44 6 0.000369374 -0.000101843 -0.000011884 45 6 -0.002577047 0.002430858 -0.000983197 46 1 0.001581468 -0.001223012 0.000194189 47 1 0.000162546 -0.000160544 0.000923148 48 1 0.000031352 0.000299448 0.000901838 49 1 -0.000173494 0.000681058 0.000558444 50 1 -0.000724595 0.001236970 0.000367919 51 6 0.001331519 0.000323576 -0.005144029 52 6 -0.003522775 0.001275278 -0.004922632 53 6 0.000947891 -0.000734876 0.000495573 54 6 0.001492756 0.000312178 -0.000740288 55 6 -0.000462587 0.002303664 -0.001323245 56 6 0.004558765 -0.000144345 0.005048257 57 1 -0.001103088 0.001521158 -0.001046957 58 1 -0.001100210 -0.000266118 0.000738205 59 1 -0.000892119 -0.000632869 0.000295907 60 1 -0.000760277 -0.000347360 0.000892289 61 1 0.001422966 -0.000880107 0.001712880 62 6 0.001441438 -0.001310119 0.000927349 63 6 0.000563321 -0.002177389 -0.002198963 64 6 -0.000446454 -0.000784821 -0.000236912 65 6 0.001475400 -0.000205602 0.001128093 66 6 0.000123279 0.000450200 -0.000204404 67 6 -0.000551455 0.001591778 0.002142652 68 1 0.000061163 -0.001222468 -0.000546641 69 1 -0.000638345 -0.000379140 -0.000490730 70 1 -0.000748223 0.000241387 -0.000488872 71 1 -0.000398839 0.000792328 -0.000240412 72 1 0.000190841 0.001289053 -0.000064401 ------------------------------------------------------------------- Cartesian Forces: Max 0.006742226 RMS 0.001569196 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006484767 RMS 0.001263107 Search for a local minimum. Step number 6 out of a maximum of 406 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -8.61D-03 DEPred=-7.73D-03 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 5.65D-01 DXNew= 2.4000D+00 1.6939D+00 Trust test= 1.11D+00 RLast= 5.65D-01 DXMaxT set to 1.69D+00 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00817 0.02529 0.02584 0.02625 0.02627 Eigenvalues --- 0.02631 0.02635 0.02652 0.02663 0.02673 Eigenvalues --- 0.02683 0.02693 0.02704 0.02715 0.02716 Eigenvalues --- 0.02723 0.02733 0.02743 0.02749 0.02758 Eigenvalues --- 0.02765 0.02769 0.02769 0.02771 0.02783 Eigenvalues --- 0.02790 0.02795 0.02797 0.02798 0.02800 Eigenvalues --- 0.02806 0.02810 0.02817 0.02819 0.02820 Eigenvalues --- 0.02825 0.02827 0.02834 0.02838 0.02839 Eigenvalues --- 0.02843 0.02844 0.02858 0.02859 0.02860 Eigenvalues --- 0.02861 0.02863 0.02864 0.02865 0.02866 Eigenvalues --- 0.02867 0.02867 0.02868 0.02871 0.02872 Eigenvalues --- 0.02874 0.02875 0.02876 0.02878 0.02879 Eigenvalues --- 0.02883 0.02886 0.02886 0.02889 0.02890 Eigenvalues --- 0.02908 0.02925 0.02948 0.03528 0.14640 Eigenvalues --- 0.15906 0.15995 0.15997 0.15998 0.15999 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16012 0.16026 0.21234 Eigenvalues --- 0.21966 0.21999 0.22000 0.22000 0.22000 Eigenvalues --- 0.22000 0.22000 0.22000 0.22000 0.22001 Eigenvalues --- 0.22002 0.22022 0.23430 0.23475 0.23476 Eigenvalues --- 0.23478 0.23502 0.24265 0.24477 0.24731 Eigenvalues --- 0.24771 0.24852 0.24892 0.24913 0.24964 Eigenvalues --- 0.24981 0.24988 0.24992 0.24999 0.25001 Eigenvalues --- 0.31205 0.33119 0.33140 0.33159 0.33165 Eigenvalues --- 0.33194 0.33215 0.33230 0.33241 0.33243 Eigenvalues --- 0.33256 0.33260 0.33263 0.33267 0.33270 Eigenvalues --- 0.33274 0.33278 0.33280 0.33287 0.33289 Eigenvalues --- 0.33293 0.33297 0.33328 0.33338 0.33346 Eigenvalues --- 0.33424 0.33455 0.33549 0.33739 0.34597 Eigenvalues --- 0.36290 0.45567 0.47991 0.48308 0.49381 Eigenvalues --- 0.49905 0.50029 0.50106 0.50114 0.50155 Eigenvalues --- 0.50244 0.50303 0.50331 0.50370 0.50436 Eigenvalues --- 0.50497 0.50877 0.51438 0.52384 0.53027 Eigenvalues --- 0.53240 0.53579 0.54067 0.54445 0.54535 Eigenvalues --- 0.55108 0.55321 0.55444 0.55459 0.55854 Eigenvalues --- 0.56101 0.56218 0.56249 0.56316 0.56339 Eigenvalues --- 0.56436 0.56478 0.56651 0.56682 0.56722 Eigenvalues --- 0.56752 0.56783 0.56847 0.56971 0.57172 Eigenvalues --- 0.57188 0.57229 0.57745 0.58191 0.87781 RFO step: Lambda=-1.03340621D-02 EMin= 8.16966309D-03 Quartic linear search produced a step of 0.83858. Iteration 1 RMS(Cart)= 0.25341015 RMS(Int)= 0.01125221 Iteration 2 RMS(Cart)= 0.03993314 RMS(Int)= 0.00092590 Iteration 3 RMS(Cart)= 0.00139090 RMS(Int)= 0.00052486 Iteration 4 RMS(Cart)= 0.00000214 RMS(Int)= 0.00052486 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00052486 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68577 -0.00291 -0.00641 -0.00786 -0.01506 2.67072 R2 2.67297 -0.00031 0.00151 -0.00519 -0.00373 2.66924 R3 2.83443 -0.00115 0.00493 0.00135 0.00628 2.84070 R4 2.69589 0.00014 -0.00928 -0.00288 -0.01284 2.68305 R5 2.86041 -0.00423 -0.00009 -0.00774 -0.00783 2.85258 R6 2.66432 -0.00118 0.00329 -0.00741 -0.00407 2.66025 R7 2.83767 -0.00127 0.00459 -0.00080 0.00380 2.84147 R8 2.67010 0.00218 -0.00875 0.00213 -0.00588 2.66422 R9 2.84815 -0.00243 0.00324 -0.00248 0.00075 2.84890 R10 2.65783 0.00561 -0.01170 0.01180 0.00082 2.65865 R11 2.84988 -0.00274 -0.00007 -0.00161 -0.00169 2.84819 R12 2.84297 -0.00091 0.00387 0.00123 0.00511 2.84808 R13 2.65104 0.00019 -0.00368 -0.00048 -0.00414 2.64690 R14 2.64883 0.00070 -0.00439 0.00120 -0.00318 2.64565 R15 2.63443 0.00045 -0.00144 0.00159 0.00015 2.63458 R16 2.04851 0.00120 0.00290 0.00374 0.00664 2.05515 R17 2.63902 -0.00082 -0.00452 -0.00093 -0.00547 2.63355 R18 2.05212 0.00081 0.00652 0.00120 0.00773 2.05984 R19 2.63800 -0.00061 -0.00452 -0.00030 -0.00485 2.63315 R20 2.05103 0.00096 0.00564 0.00182 0.00746 2.05849 R21 2.63629 0.00000 -0.00070 0.00042 -0.00029 2.63600 R22 2.05200 0.00081 0.00632 0.00123 0.00755 2.05955 R23 2.04884 0.00061 0.00320 0.00115 0.00435 2.05318 R24 2.64746 0.00018 -0.00351 0.00059 -0.00292 2.64455 R25 2.64740 0.00052 -0.00328 0.00116 -0.00212 2.64528 R26 2.63480 0.00040 -0.00116 0.00132 0.00016 2.63497 R27 2.05006 0.00082 0.00538 0.00135 0.00673 2.05679 R28 2.63969 -0.00081 -0.00387 -0.00103 -0.00490 2.63479 R29 2.05186 0.00081 0.00604 0.00128 0.00733 2.05918 R30 2.63807 -0.00057 -0.00340 -0.00053 -0.00393 2.63414 R31 2.05117 0.00090 0.00535 0.00167 0.00702 2.05819 R32 2.63768 -0.00008 -0.00206 0.00024 -0.00182 2.63586 R33 2.05198 0.00087 0.00615 0.00147 0.00762 2.05960 R34 2.05271 0.00079 0.00476 0.00126 0.00601 2.05872 R35 2.64687 0.00074 -0.00329 0.00131 -0.00196 2.64491 R36 2.65185 0.00038 -0.00411 0.00021 -0.00388 2.64797 R37 2.63756 -0.00003 -0.00119 0.00032 -0.00086 2.63669 R38 2.04799 0.00081 0.00088 0.00269 0.00358 2.05157 R39 2.63699 -0.00041 -0.00437 0.00008 -0.00431 2.63268 R40 2.05211 0.00078 0.00628 0.00114 0.00742 2.05954 R41 2.63995 -0.00092 -0.00451 -0.00105 -0.00558 2.63438 R42 2.05096 0.00097 0.00570 0.00184 0.00754 2.05849 R43 2.63356 0.00054 -0.00132 0.00175 0.00043 2.63400 R44 2.05208 0.00080 0.00622 0.00122 0.00744 2.05952 R45 2.04950 0.00108 0.00388 0.00274 0.00662 2.05611 R46 2.65372 0.00098 -0.00350 0.00168 -0.00181 2.65191 R47 2.65424 -0.00035 -0.00258 -0.00174 -0.00431 2.64993 R48 2.63407 0.00012 -0.00042 0.00083 0.00041 2.63447 R49 2.04969 0.00072 0.00349 0.00138 0.00488 2.05457 R50 2.63828 -0.00058 -0.00548 -0.00023 -0.00572 2.63256 R51 2.05207 0.00079 0.00633 0.00116 0.00749 2.05956 R52 2.63950 -0.00076 -0.00451 -0.00069 -0.00521 2.63430 R53 2.05097 0.00095 0.00556 0.00184 0.00739 2.05836 R54 2.63330 0.00030 -0.00186 0.00104 -0.00081 2.63250 R55 2.05207 0.00081 0.00636 0.00121 0.00757 2.05964 R56 2.04615 0.00172 0.00129 0.00592 0.00722 2.05337 R57 2.66925 -0.00111 -0.00654 -0.00437 -0.01090 2.65836 R58 2.65772 -0.00117 -0.00624 -0.00392 -0.01016 2.64756 R59 2.62838 0.00061 -0.00125 0.00187 0.00062 2.62900 R60 2.04314 0.00185 0.00611 0.00674 0.01284 2.05598 R61 2.63787 -0.00017 -0.00464 0.00091 -0.00373 2.63414 R62 2.05235 0.00077 0.00687 0.00103 0.00790 2.06025 R63 2.63127 0.00011 -0.00470 0.00151 -0.00320 2.62806 R64 2.05064 0.00102 0.00566 0.00207 0.00773 2.05837 R65 2.63882 0.00002 -0.00241 0.00054 -0.00189 2.63694 R66 2.05274 0.00073 0.00695 0.00086 0.00781 2.06055 R67 2.03664 0.00194 0.00071 0.00639 0.00711 2.04375 R68 2.65454 -0.00022 -0.00457 -0.00081 -0.00538 2.64916 R69 2.64778 0.00005 -0.00320 -0.00035 -0.00355 2.64423 R70 2.63561 0.00046 -0.00064 0.00143 0.00078 2.63639 R71 2.05207 0.00095 0.00544 0.00194 0.00738 2.05945 R72 2.64059 -0.00100 -0.00444 -0.00134 -0.00579 2.63480 R73 2.05185 0.00088 0.00629 0.00147 0.00776 2.05961 R74 2.63896 -0.00072 -0.00429 -0.00085 -0.00513 2.63382 R75 2.05097 0.00093 0.00557 0.00171 0.00728 2.05825 R76 2.63539 0.00036 -0.00174 0.00141 -0.00032 2.63507 R77 2.05160 0.00084 0.00620 0.00137 0.00758 2.05917 R78 2.04848 0.00117 0.00400 0.00319 0.00719 2.05566 A1 2.08195 0.00157 0.00025 0.01219 0.00851 2.09047 A2 2.11847 0.00126 -0.00218 0.01444 0.01394 2.13241 A3 2.08216 -0.00282 0.00271 -0.02627 -0.02188 2.06028 A4 2.06019 0.00083 0.01246 0.00723 0.01540 2.07559 A5 2.13975 -0.00370 0.00721 -0.01046 -0.00120 2.13856 A6 2.06600 0.00295 -0.02075 0.00527 -0.01332 2.05268 A7 2.09670 0.00015 0.00505 0.00568 0.00720 2.10390 A8 2.06223 0.00632 -0.03029 0.03214 0.00360 2.06583 A9 2.12286 -0.00648 0.02488 -0.03802 -0.01147 2.11139 A10 2.08317 0.00124 -0.00174 0.01092 0.00680 2.08997 A11 2.12049 -0.00546 0.01229 -0.03239 -0.01946 2.10103 A12 2.07151 0.00429 -0.00804 0.02457 0.01715 2.08866 A13 2.08792 -0.00218 0.00965 -0.00394 0.00194 2.08985 A14 2.09870 -0.00105 0.01143 -0.00917 0.00058 2.09927 A15 2.08920 0.00334 -0.01177 0.01810 0.00463 2.09383 A16 2.09674 -0.00062 0.00455 0.00327 0.00562 2.10235 A17 2.11256 -0.00582 0.01183 -0.04240 -0.02948 2.08308 A18 2.07334 0.00644 -0.01622 0.03907 0.02396 2.09729 A19 2.10130 -0.00033 0.00454 -0.00563 -0.00124 2.10006 A20 2.10870 0.00214 -0.00390 0.01018 0.00612 2.11482 A21 2.07286 -0.00180 -0.00072 -0.00379 -0.00455 2.06831 A22 2.10424 0.00112 0.00123 0.00347 0.00466 2.10890 A23 2.07877 0.00035 -0.00051 0.00179 0.00115 2.07992 A24 2.10013 -0.00146 -0.00049 -0.00520 -0.00581 2.09432 A25 2.10002 -0.00031 -0.00171 -0.00214 -0.00383 2.09619 A26 2.08418 0.00066 0.00537 0.00416 0.00952 2.09370 A27 2.09897 -0.00034 -0.00366 -0.00202 -0.00569 2.09328 A28 2.08505 0.00016 0.00187 0.00119 0.00304 2.08809 A29 2.09900 -0.00009 -0.00113 -0.00067 -0.00180 2.09719 A30 2.09914 -0.00007 -0.00074 -0.00051 -0.00124 2.09789 A31 2.09937 -0.00008 -0.00114 -0.00093 -0.00207 2.09730 A32 2.09984 -0.00048 -0.00378 -0.00261 -0.00640 2.09344 A33 2.08396 0.00056 0.00492 0.00356 0.00848 2.09243 A34 2.10478 0.00092 0.00047 0.00230 0.00276 2.10754 A35 2.08040 0.00044 -0.00112 0.00345 0.00226 2.08266 A36 2.09792 -0.00136 0.00080 -0.00567 -0.00494 2.09298 A37 2.11034 0.00062 -0.00179 0.00202 0.00022 2.11056 A38 2.09921 0.00050 0.00070 0.00167 0.00236 2.10157 A39 2.07362 -0.00112 0.00110 -0.00366 -0.00258 2.07105 A40 2.10377 0.00059 -0.00002 0.00270 0.00267 2.10644 A41 2.08089 0.00016 0.00012 0.00111 0.00122 2.08210 A42 2.09853 -0.00076 -0.00008 -0.00381 -0.00390 2.09462 A43 2.09972 -0.00015 -0.00114 -0.00107 -0.00222 2.09750 A44 2.08700 0.00032 0.00289 0.00209 0.00498 2.09197 A45 2.09646 -0.00018 -0.00175 -0.00101 -0.00276 2.09371 A46 2.08662 0.00014 0.00100 0.00021 0.00121 2.08784 A47 2.09784 -0.00004 -0.00049 0.00017 -0.00033 2.09751 A48 2.09872 -0.00011 -0.00051 -0.00038 -0.00089 2.09784 A49 2.09583 0.00004 0.00037 -0.00003 0.00033 2.09616 A50 2.09877 -0.00028 -0.00175 -0.00152 -0.00328 2.09549 A51 2.08859 0.00024 0.00139 0.00156 0.00295 2.09154 A52 2.10678 0.00049 -0.00130 0.00189 0.00059 2.10737 A53 2.07952 0.00025 0.00172 0.00185 0.00357 2.08309 A54 2.09685 -0.00074 -0.00043 -0.00373 -0.00416 2.09269 A55 2.13788 0.00065 -0.00318 -0.00097 -0.00428 2.13360 A56 2.07229 0.00093 0.00453 0.00439 0.00880 2.08108 A57 2.07255 -0.00156 -0.00129 -0.00277 -0.00408 2.06847 A58 2.10407 0.00086 0.00130 0.00214 0.00342 2.10749 A59 2.08401 0.00030 -0.00082 0.00211 0.00120 2.08521 A60 2.09495 -0.00115 -0.00030 -0.00408 -0.00446 2.09049 A61 2.10049 -0.00018 -0.00163 -0.00147 -0.00309 2.09740 A62 2.08348 0.00056 0.00506 0.00351 0.00856 2.09204 A63 2.09920 -0.00038 -0.00344 -0.00202 -0.00547 2.09373 A64 2.08468 0.00026 0.00168 0.00162 0.00330 2.08798 A65 2.09933 -0.00013 -0.00070 -0.00074 -0.00144 2.09789 A66 2.09917 -0.00014 -0.00098 -0.00088 -0.00186 2.09731 A67 2.09895 -0.00021 -0.00107 -0.00156 -0.00261 2.09633 A68 2.09886 -0.00032 -0.00362 -0.00187 -0.00551 2.09335 A69 2.08537 0.00054 0.00468 0.00344 0.00812 2.09348 A70 2.10560 0.00084 0.00101 0.00207 0.00307 2.10868 A71 2.07529 0.00057 -0.00015 0.00373 0.00349 2.07878 A72 2.10228 -0.00141 -0.00075 -0.00580 -0.00664 2.09564 A73 2.07133 0.00353 -0.00683 0.01674 0.00985 2.08117 A74 2.14530 -0.00203 0.00979 -0.01482 -0.00508 2.14022 A75 2.06655 -0.00150 -0.00278 -0.00203 -0.00483 2.06172 A76 2.11006 0.00059 0.00195 0.00039 0.00233 2.11239 A77 2.07156 0.00103 -0.00152 0.00689 0.00535 2.07691 A78 2.10151 -0.00161 -0.00037 -0.00723 -0.00763 2.09388 A79 2.09787 -0.00005 -0.00149 -0.00049 -0.00200 2.09588 A80 2.08561 0.00045 0.00518 0.00266 0.00784 2.09345 A81 2.09970 -0.00040 -0.00368 -0.00216 -0.00584 2.09386 A82 2.08397 0.00018 0.00165 0.00156 0.00320 2.08717 A83 2.09986 -0.00007 -0.00076 -0.00054 -0.00130 2.09856 A84 2.09936 -0.00011 -0.00089 -0.00101 -0.00190 2.09746 A85 2.10230 -0.00034 -0.00114 -0.00259 -0.00372 2.09858 A86 2.09832 -0.00032 -0.00403 -0.00169 -0.00573 2.09259 A87 2.08256 0.00067 0.00517 0.00428 0.00944 2.09200 A88 2.10558 0.00114 0.00183 0.00324 0.00502 2.11061 A89 2.08187 0.00024 0.00082 0.00084 0.00156 2.08344 A90 2.09558 -0.00137 -0.00243 -0.00392 -0.00644 2.08914 A91 2.03135 0.00196 -0.00625 0.00089 -0.00617 2.02518 A92 2.20111 -0.00128 0.00580 -0.00284 0.00217 2.20328 A93 2.04591 -0.00061 0.00444 0.00485 0.00820 2.05412 A94 2.12167 0.00059 -0.00199 -0.00194 -0.00420 2.11747 A95 2.07286 0.00092 -0.00080 0.00357 0.00277 2.07563 A96 2.08778 -0.00149 0.00312 -0.00103 0.00210 2.08988 A97 2.10222 -0.00061 -0.00204 -0.00303 -0.00530 2.09693 A98 2.07578 0.00126 0.00714 0.00751 0.01473 2.09052 A99 2.10513 -0.00065 -0.00504 -0.00443 -0.00939 2.09574 A100 2.07267 0.00047 0.00504 0.00541 0.01010 2.08276 A101 2.10565 -0.00029 -0.00255 -0.00314 -0.00571 2.09994 A102 2.10487 -0.00018 -0.00230 -0.00227 -0.00458 2.10029 A103 2.11315 -0.00114 -0.00402 -0.00591 -0.01017 2.10299 A104 2.10329 -0.00060 -0.00469 -0.00415 -0.00873 2.09457 A105 2.06672 0.00174 0.00869 0.01008 0.01889 2.08561 A106 2.11028 0.00132 0.00046 0.00124 0.00147 2.11174 A107 2.09570 0.00027 -0.00290 0.00104 -0.00177 2.09393 A108 2.07671 -0.00159 0.00222 -0.00222 0.00008 2.07678 A109 2.07600 0.00191 0.00218 0.01087 0.01302 2.08902 A110 2.13555 -0.00099 -0.00133 -0.00961 -0.01097 2.12458 A111 2.07099 -0.00092 -0.00049 -0.00175 -0.00224 2.06875 A112 2.10831 0.00041 0.00004 0.00088 0.00092 2.10923 A113 2.07330 0.00063 0.00054 0.00441 0.00495 2.07825 A114 2.10157 -0.00105 -0.00056 -0.00531 -0.00587 2.09570 A115 2.09499 0.00002 -0.00026 -0.00022 -0.00049 2.09450 A116 2.08937 0.00026 0.00261 0.00165 0.00427 2.09364 A117 2.09882 -0.00028 -0.00236 -0.00142 -0.00377 2.09505 A118 2.08674 0.00015 0.00080 0.00065 0.00145 2.08819 A119 2.09805 -0.00007 -0.00053 -0.00034 -0.00087 2.09718 A120 2.09840 -0.00008 -0.00027 -0.00032 -0.00059 2.09780 A121 2.10085 -0.00020 -0.00087 -0.00129 -0.00215 2.09870 A122 2.09676 -0.00020 -0.00233 -0.00119 -0.00352 2.09323 A123 2.08556 0.00041 0.00319 0.00249 0.00568 2.09124 A124 2.10438 0.00055 0.00081 0.00173 0.00252 2.10690 A125 2.08006 0.00032 0.00031 0.00159 0.00187 2.08193 A126 2.09868 -0.00087 -0.00103 -0.00327 -0.00433 2.09436 D1 0.32597 -0.00238 -0.06863 -0.08759 -0.15641 0.16956 D2 -2.61374 -0.00324 -0.05996 -0.10012 -0.16016 -2.77390 D3 -2.85317 -0.00208 -0.04985 -0.07678 -0.12643 -2.97960 D4 0.49030 -0.00295 -0.04118 -0.08931 -0.13018 0.36012 D5 -0.10297 0.00070 0.01424 0.01754 0.03177 -0.07120 D6 3.07479 0.00072 0.00940 0.01866 0.02805 3.10284 D7 3.07539 0.00032 -0.00397 0.00609 0.00227 3.07766 D8 -0.03003 0.00035 -0.00881 0.00721 -0.00145 -0.03149 D9 1.24765 0.00192 0.07621 0.07927 0.15560 1.40325 D10 -1.93291 0.00162 0.08562 0.06439 0.15011 -1.78279 D11 -1.93150 0.00230 0.09491 0.09090 0.18570 -1.74579 D12 1.17113 0.00201 0.10431 0.07602 0.18022 1.35135 D13 -0.27680 0.00214 0.06579 0.07875 0.14488 -0.13192 D14 2.80891 0.00165 0.05857 0.07342 0.13241 2.94132 D15 2.67160 0.00219 0.06052 0.08886 0.14968 2.82128 D16 -0.52587 0.00171 0.05330 0.08353 0.13720 -0.38866 D17 2.21324 -0.00298 -0.10902 -0.11611 -0.22565 1.98759 D18 -0.81960 -0.00376 -0.14649 -0.14911 -0.29585 -1.11546 D19 -0.72583 -0.00362 -0.10387 -0.12888 -0.23250 -0.95833 D20 2.52451 -0.00439 -0.14135 -0.16188 -0.30270 2.22181 D21 0.00214 -0.00018 -0.00933 0.00088 -0.00803 -0.00589 D22 3.00619 0.00075 0.00958 0.02932 0.03899 3.04518 D23 -3.08159 -0.00011 -0.00033 0.00404 0.00426 -3.07733 D24 -0.07754 0.00082 0.01858 0.03249 0.05129 -0.02626 D25 -0.84353 -0.00084 -0.06175 -0.03738 -0.09907 -0.94260 D26 2.30378 -0.00030 -0.07645 -0.01546 -0.09186 2.21192 D27 2.24131 -0.00110 -0.06965 -0.04127 -0.11097 2.13033 D28 -0.89458 -0.00056 -0.08435 -0.01935 -0.10376 -0.99833 D29 0.22658 -0.00217 -0.04646 -0.07394 -0.12031 0.10626 D30 -3.04559 -0.00091 0.01528 -0.02866 -0.01276 -3.05835 D31 -2.78134 -0.00230 -0.06671 -0.09710 -0.16411 -2.94545 D32 0.22968 -0.00105 -0.00497 -0.05182 -0.05655 0.17313 D33 2.03339 -0.00155 -0.07428 -0.06276 -0.13687 1.89652 D34 -1.14188 -0.00099 -0.07248 -0.03995 -0.11220 -1.25408 D35 -1.24486 -0.00086 -0.05492 -0.03551 -0.09067 -1.33553 D36 1.86306 -0.00030 -0.05313 -0.01270 -0.06600 1.79705 D37 -0.17660 0.00182 0.04380 0.06473 0.10850 -0.06809 D38 2.92963 0.00155 0.04920 0.06197 0.11116 3.04079 D39 3.09485 0.00090 -0.02037 0.02175 0.00159 3.09644 D40 -0.08210 0.00063 -0.01497 0.01899 0.00424 -0.07786 D41 -1.62574 -0.00003 -0.01789 -0.00562 -0.02331 -1.64905 D42 1.52063 -0.00018 -0.00990 -0.01288 -0.02258 1.49805 D43 1.38518 0.00081 0.04645 0.03804 0.08429 1.46947 D44 -1.75163 0.00066 0.05444 0.03078 0.08502 -1.66661 D45 1.15791 0.00111 0.08274 0.04394 0.12659 1.28450 D46 -2.01149 0.00181 0.07894 0.07624 0.15515 -1.85634 D47 -1.94798 0.00127 0.07747 0.04575 0.12324 -1.82474 D48 1.16580 0.00198 0.07367 0.07804 0.15181 1.31760 D49 3.11460 0.00044 0.00093 0.01716 0.01801 3.13261 D50 -0.01659 0.00028 -0.01329 0.01112 -0.00228 -0.01888 D51 0.00026 -0.00031 0.00470 -0.01470 -0.00997 -0.00971 D52 -3.13094 -0.00047 -0.00953 -0.02074 -0.03026 3.12199 D53 -3.12296 -0.00031 -0.00078 -0.01385 -0.01469 -3.13765 D54 0.03268 -0.00049 -0.00998 -0.02087 -0.03092 0.00176 D55 -0.00874 0.00040 -0.00445 0.01789 0.01342 0.00468 D56 -3.13628 0.00023 -0.01365 0.01087 -0.00281 -3.13909 D57 0.00701 0.00002 -0.00219 0.00220 0.00002 0.00703 D58 -3.13937 0.00008 -0.00478 0.00354 -0.00123 -3.14061 D59 3.13808 0.00019 0.01221 0.00836 0.02051 -3.12459 D60 -0.00831 0.00025 0.00962 0.00970 0.01927 0.01096 D61 -0.00579 0.00018 -0.00064 0.00731 0.00667 0.00088 D62 3.13734 0.00005 0.00014 0.00122 0.00136 3.13870 D63 3.14063 0.00012 0.00196 0.00595 0.00788 -3.13468 D64 0.00058 -0.00001 0.00273 -0.00014 0.00257 0.00315 D65 -0.00267 -0.00008 0.00090 -0.00410 -0.00321 -0.00587 D66 -3.13842 -0.00019 0.00337 -0.00807 -0.00472 3.14004 D67 3.13739 0.00005 0.00013 0.00198 0.00211 3.13949 D68 0.00163 -0.00006 0.00259 -0.00198 0.00059 0.00222 D69 0.01001 -0.00020 0.00169 -0.00862 -0.00695 0.00306 D70 3.13741 -0.00002 0.01095 -0.00146 0.00943 -3.13634 D71 -3.13736 -0.00010 -0.00077 -0.00472 -0.00549 3.14034 D72 -0.00996 0.00009 0.00850 0.00245 0.01090 0.00093 D73 3.14000 0.00003 0.00733 0.00032 0.00764 -3.13555 D74 -0.00071 -0.00002 0.00308 -0.00192 0.00114 0.00043 D75 -0.00631 0.00017 -0.00055 0.00749 0.00694 0.00063 D76 3.13617 0.00012 -0.00480 0.00525 0.00044 3.13661 D77 3.13799 0.00004 -0.00733 0.00160 -0.00574 3.13225 D78 0.00581 -0.00001 -0.00683 0.00040 -0.00643 -0.00062 D79 0.00108 -0.00011 0.00049 -0.00552 -0.00503 -0.00396 D80 -3.13110 -0.00015 0.00099 -0.00672 -0.00572 -3.13682 D81 0.00635 -0.00012 -0.00001 -0.00447 -0.00448 0.00187 D82 -3.13896 -0.00004 -0.00118 -0.00205 -0.00323 3.14100 D83 -3.13613 -0.00007 0.00429 -0.00221 0.00207 -3.13407 D84 0.00174 0.00001 0.00312 0.00021 0.00332 0.00506 D85 -0.00106 -0.00000 0.00063 -0.00063 -0.00001 -0.00107 D86 3.13833 0.00006 -0.00098 0.00175 0.00077 3.13910 D87 -3.13892 -0.00008 0.00180 -0.00307 -0.00128 -3.14020 D88 0.00048 -0.00002 0.00018 -0.00069 -0.00051 -0.00003 D89 -0.00414 0.00007 -0.00070 0.00261 0.00191 -0.00223 D90 3.13795 0.00006 -0.00220 0.00234 0.00015 3.13810 D91 3.13965 0.00001 0.00092 0.00022 0.00114 3.14079 D92 -0.00144 -0.00000 -0.00059 -0.00005 -0.00063 -0.00207 D93 0.00414 -0.00001 0.00014 0.00051 0.00065 0.00479 D94 3.13622 0.00004 -0.00037 0.00175 0.00139 3.13761 D95 -3.13795 -0.00000 0.00163 0.00077 0.00241 -3.13554 D96 -0.00587 0.00005 0.00113 0.00202 0.00315 -0.00272 D97 3.11203 0.00034 0.00737 0.01258 0.01986 3.13189 D98 -0.04890 0.00059 0.01589 0.02285 0.03868 -0.01022 D99 0.00412 -0.00027 0.00546 -0.01036 -0.00487 -0.00075 D100 3.12638 -0.00002 0.01398 -0.00010 0.01394 3.14032 D101 -3.10647 -0.00039 -0.00604 -0.01423 -0.02035 -3.12683 D102 0.03238 -0.00029 0.00698 -0.01049 -0.00352 0.02886 D103 0.00272 0.00019 -0.00436 0.00774 0.00337 0.00609 D104 3.14158 0.00029 0.00866 0.01148 0.02020 -3.12141 D105 -0.00834 0.00017 -0.00319 0.00616 0.00294 -0.00539 D106 3.13855 0.00008 -0.00001 0.00324 0.00323 -3.14141 D107 -3.13048 -0.00010 -0.01175 -0.00424 -0.01599 3.13672 D108 0.01641 -0.00019 -0.00857 -0.00716 -0.01571 0.00070 D109 0.00562 0.00001 -0.00028 0.00086 0.00059 0.00621 D110 -3.13591 -0.00006 0.00066 -0.00212 -0.00144 -3.13734 D111 -3.14131 0.00011 -0.00348 0.00382 0.00035 -3.14096 D112 0.00035 0.00003 -0.00254 0.00085 -0.00168 -0.00133 D113 0.00120 -0.00010 0.00137 -0.00350 -0.00211 -0.00091 D114 3.13806 -0.00004 -0.00182 -0.00178 -0.00358 3.13448 D115 -3.14045 -0.00002 0.00043 -0.00053 -0.00009 -3.14054 D116 -0.00359 0.00004 -0.00276 0.00119 -0.00155 -0.00514 D117 -0.00540 -0.00001 0.00097 -0.00086 0.00009 -0.00531 D118 3.13898 -0.00011 -0.01226 -0.00468 -0.01692 3.12206 D119 3.14089 -0.00007 0.00414 -0.00256 0.00159 -3.14071 D120 0.00208 -0.00017 -0.00909 -0.00637 -0.01542 -0.01334 D121 -3.12934 0.00015 -0.00361 0.00592 0.00244 -3.12691 D122 0.00167 0.00029 0.00151 0.01179 0.01343 0.01510 D123 0.00680 -0.00037 0.01059 -0.01504 -0.00446 0.00234 D124 3.13781 -0.00023 0.01571 -0.00918 0.00654 -3.13884 D125 3.13542 -0.00020 0.00501 -0.00831 -0.00319 3.13223 D126 -0.02453 0.00003 0.01513 0.00132 0.01659 -0.00794 D127 -0.00047 0.00033 -0.00960 0.01350 0.00390 0.00343 D128 3.12276 0.00055 0.00052 0.02313 0.02368 -3.13674 D129 -0.00661 0.00016 -0.00467 0.00634 0.00167 -0.00494 D130 3.13689 0.00010 -0.00189 0.00433 0.00244 3.13933 D131 -3.13744 -0.00000 -0.00987 0.00029 -0.00951 3.13624 D132 0.00606 -0.00005 -0.00708 -0.00172 -0.00874 -0.00268 D133 -0.00002 0.00010 -0.00242 0.00418 0.00175 0.00173 D134 -3.14043 -0.00003 0.00068 -0.00120 -0.00052 -3.14095 D135 3.13965 0.00015 -0.00524 0.00621 0.00100 3.14065 D136 -0.00076 0.00003 -0.00214 0.00083 -0.00127 -0.00203 D137 0.00632 -0.00015 0.00338 -0.00572 -0.00234 0.00399 D138 -3.13744 -0.00014 0.00123 -0.00616 -0.00488 3.14086 D139 -3.13645 -0.00002 0.00028 -0.00034 -0.00006 -3.13651 D140 0.00297 -0.00001 -0.00187 -0.00078 -0.00261 0.00036 D141 -0.00608 -0.00007 0.00271 -0.00327 -0.00055 -0.00663 D142 -3.12917 -0.00032 -0.00754 -0.01303 -0.02048 3.13353 D143 3.13766 -0.00008 0.00484 -0.00283 0.00202 3.13968 D144 0.01457 -0.00033 -0.00541 -0.01259 -0.01791 -0.00334 D145 -3.07045 -0.00018 0.00122 -0.01047 -0.00911 -3.07955 D146 0.02619 0.00013 0.00917 0.00504 0.01434 0.04053 D147 -0.02761 0.00046 0.03548 0.01903 0.05454 0.02692 D148 3.06902 0.00077 0.04343 0.03454 0.07799 -3.13617 D149 3.06264 0.00049 0.00113 0.01496 0.01638 3.07902 D150 -0.11337 0.00047 -0.00803 0.01707 0.00930 -0.10407 D151 0.03060 -0.00043 -0.03579 -0.01807 -0.05406 -0.02345 D152 3.13778 -0.00045 -0.04495 -0.01596 -0.06114 3.07664 D153 0.00506 -0.00007 -0.01044 -0.00452 -0.01490 -0.00985 D154 3.13615 -0.00001 -0.00483 -0.00018 -0.00490 3.13125 D155 -3.09121 -0.00045 -0.01834 -0.02027 -0.03856 -3.12976 D156 0.03989 -0.00039 -0.01272 -0.01593 -0.02855 0.01134 D157 0.01515 -0.00031 -0.01516 -0.01135 -0.02651 -0.01137 D158 -3.12806 -0.00022 0.00256 -0.00625 -0.00375 -3.13181 D159 -3.11577 -0.00039 -0.02099 -0.01584 -0.03670 3.13072 D160 0.02421 -0.00029 -0.00327 -0.01074 -0.01393 0.01027 D161 -0.01205 0.00033 0.01463 0.01221 0.02682 0.01477 D162 3.13562 0.00021 0.01969 0.00843 0.02806 -3.11951 D163 3.13116 0.00023 -0.00308 0.00712 0.00405 3.13521 D164 -0.00436 0.00011 0.00198 0.00333 0.00530 0.00093 D165 -0.01141 0.00004 0.01161 0.00285 0.01442 0.00301 D166 -3.11895 0.00003 0.02074 0.00070 0.02147 -3.09748 D167 3.12424 0.00015 0.00665 0.00651 0.01309 3.13733 D168 0.01670 0.00013 0.01578 0.00436 0.02014 0.03684 D169 3.10330 -0.00010 0.00502 -0.00425 0.00074 3.10404 D170 -0.03283 0.00002 0.00213 -0.00197 0.00014 -0.03269 D171 -0.00078 0.00019 -0.00400 0.01027 0.00626 0.00548 D172 -3.13691 0.00031 -0.00689 0.01255 0.00566 -3.13125 D173 -3.11402 0.00012 -0.00499 0.00689 0.00188 -3.11214 D174 0.03919 -0.00002 -0.01182 0.00218 -0.00968 0.02951 D175 -0.01128 -0.00012 0.00446 -0.00768 -0.00321 -0.01449 D176 -3.14127 -0.00026 -0.00237 -0.01239 -0.01477 3.12715 D177 0.00895 -0.00011 0.00183 -0.00507 -0.00325 0.00569 D178 -3.13681 0.00001 -0.00002 -0.00102 -0.00104 -3.13785 D179 -3.13820 -0.00022 0.00477 -0.00736 -0.00261 -3.14081 D180 -0.00077 -0.00010 0.00292 -0.00331 -0.00040 -0.00117 D181 -0.00506 -0.00006 -0.00004 -0.00286 -0.00290 -0.00797 D182 3.13772 0.00007 -0.00039 0.00228 0.00188 3.13960 D183 3.14072 -0.00018 0.00181 -0.00694 -0.00514 3.13558 D184 0.00031 -0.00006 0.00145 -0.00180 -0.00035 -0.00003 D185 -0.00695 0.00014 0.00052 0.00545 0.00597 -0.00098 D186 3.14045 0.00011 0.00059 0.00486 0.00544 -3.13730 D187 3.13345 0.00001 0.00088 0.00031 0.00118 3.13463 D188 -0.00234 -0.00002 0.00094 -0.00029 0.00065 -0.00169 D189 0.01526 -0.00004 -0.00277 -0.00010 -0.00287 0.01239 D190 -3.13806 0.00011 0.00415 0.00469 0.00881 -3.12925 D191 -3.13210 -0.00001 -0.00286 0.00048 -0.00237 -3.13447 D192 -0.00224 0.00014 0.00406 0.00528 0.00931 0.00707 Item Value Threshold Converged? Maximum Force 0.006485 0.000450 NO RMS Force 0.001263 0.000300 NO Maximum Displacement 1.500734 0.001800 NO RMS Displacement 0.275936 0.001200 NO Predicted change in Energy=-8.395031D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C42H30 Framework group C1[X(C42H30)] Deg. of freedom 210 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.823104 1.159394 -0.074370 2 6 0 0.576799 1.334666 0.008796 3 6 0 1.415665 0.189830 -0.030064 4 6 0 0.862564 -1.104078 0.010249 5 6 0 -0.535393 -1.264844 0.097059 6 6 0 -1.373986 -0.138292 0.013388 7 6 0 -2.870840 -0.309634 -0.025844 8 6 0 -3.569915 -0.147599 -1.228732 9 6 0 -4.953177 -0.314074 -1.279261 10 6 0 -5.660942 -0.637659 -0.123181 11 6 0 -4.978659 -0.792488 1.081846 12 6 0 -3.593891 -0.631340 1.129038 13 1 0 -3.065351 -0.757810 2.069850 14 1 0 -5.527363 -1.044090 1.989276 15 1 0 -6.742079 -0.765300 -0.161051 16 1 0 -5.482819 -0.185449 -2.223233 17 1 0 -3.021317 0.120454 -2.128692 18 6 0 -1.134283 -2.639575 0.249015 19 6 0 -1.567951 -3.362628 -0.867919 20 6 0 -2.127882 -4.631150 -0.721014 21 6 0 -2.264307 -5.194494 0.547063 22 6 0 -1.836620 -4.482927 1.666788 23 6 0 -1.273174 -3.215759 1.517170 24 1 0 -0.943418 -2.660930 2.394827 25 1 0 -1.942842 -4.915105 2.661679 26 1 0 -2.703801 -6.184379 0.662019 27 1 0 -2.461572 -5.182020 -1.599979 28 1 0 -1.469167 -2.922516 -1.858462 29 6 0 1.744210 -2.315632 -0.155927 30 6 0 2.040184 -3.175431 0.908075 31 6 0 2.850846 -4.294770 0.716485 32 6 0 3.372373 -4.573979 -0.544836 33 6 0 3.085862 -3.724757 -1.612596 34 6 0 2.280999 -2.603557 -1.417849 35 1 0 2.072684 -1.931204 -2.247544 36 1 0 3.496644 -3.934738 -2.599989 37 1 0 4.002080 -5.449920 -0.695789 38 1 0 3.071890 -4.954732 1.555165 39 1 0 1.633480 -2.966462 1.892728 40 6 0 2.895081 0.393901 -0.205049 41 6 0 3.358806 1.151983 -1.291147 42 6 0 4.723016 1.350211 -1.498892 43 6 0 5.650942 0.797623 -0.618948 44 6 0 5.206305 0.045094 0.466989 45 6 0 3.842941 -0.157518 0.668964 46 1 0 3.506389 -0.751859 1.514058 47 1 0 5.927899 -0.390142 1.158210 48 1 0 6.717393 0.951420 -0.778540 49 1 0 5.063700 1.940368 -2.349459 50 1 0 2.636049 1.588275 -1.976234 51 6 0 1.208888 2.652635 0.385718 52 6 0 1.903963 2.676750 1.608506 53 6 0 2.465913 3.851544 2.097925 54 6 0 2.357895 5.035417 1.370045 55 6 0 1.696055 5.025220 0.146958 56 6 0 1.129140 3.847458 -0.341554 57 1 0 0.656148 3.857484 -1.314091 58 1 0 1.623014 5.940449 -0.441249 59 1 0 2.804647 5.954857 1.746204 60 1 0 2.990994 3.843542 3.053354 61 1 0 1.982614 1.758854 2.187281 62 6 0 -1.766114 2.317433 -0.245815 63 6 0 -1.959839 2.872678 -1.518384 64 6 0 -2.862559 3.918460 -1.712772 65 6 0 -3.581020 4.429250 -0.632535 66 6 0 -3.398663 3.883157 0.636754 67 6 0 -2.503733 2.830813 0.826708 68 1 0 -2.373072 2.400023 1.816999 69 1 0 -3.960683 4.276055 1.483593 70 1 0 -4.285057 5.246907 -0.781122 71 1 0 -3.004316 4.336929 -2.709097 72 1 0 -1.397140 2.473061 -2.361811 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0978063 0.0947040 0.0541179 Standard basis: 6-31G(d) (6D, 7F) There are 690 symmetry adapted cartesian basis functions of A symmetry. There are 690 symmetry adapted basis functions of A symmetry. 690 basis functions, 1296 primitive gaussians, 690 cartesian basis functions 141 alpha electrons 141 beta electrons nuclear repulsion energy 4596.8144149306 Hartrees. NAtoms= 72 NActive= 72 NUniq= 72 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 690 RedAO= T EigKep= 1.56D-04 NBF= 690 NBsUse= 690 1.00D-06 EigRej= -1.00D+00 NBFU= 690 Initial guess from the checkpoint file: "/scratch/webmo-5066/610743/Gau-11051.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.952122 0.006541 -0.002414 -0.305639 Ang= 35.60 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1618.54047658 A.U. after 14 cycles NFock= 14 Conv=0.51D-08 -V/T= 2.0099 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002336936 -0.000858975 -0.000052441 2 6 0.000138058 -0.002357551 0.001873668 3 6 -0.002568659 0.003630650 0.004583658 4 6 0.004390081 0.002175406 0.001911951 5 6 0.003244354 -0.004201456 -0.001805024 6 6 -0.001088619 0.002853994 -0.004740667 7 6 0.001251268 0.000132907 0.003690336 8 6 0.000323888 0.002011364 0.000077953 9 6 -0.000567016 0.002898540 -0.001039304 10 6 -0.000304512 -0.000515601 -0.003553128 11 6 0.000401594 -0.003099313 -0.000440068 12 6 0.000503884 -0.001212060 0.000291757 13 1 -0.000019915 -0.000014009 -0.000290608 14 1 -0.000142690 0.001559772 0.001194657 15 1 0.000129375 0.000113636 0.001592379 16 1 0.000288252 -0.001329755 0.001600242 17 1 0.000756372 -0.000695312 -0.000887339 18 6 -0.003529703 0.003209212 0.002232730 19 6 -0.000433000 0.002268215 -0.000430993 20 6 0.001435066 0.002110120 -0.001309685 21 6 0.002422546 -0.000663410 -0.001545063 22 6 0.000267279 -0.002997857 0.000401457 23 6 -0.000840802 -0.002284586 0.000269361 24 1 0.000846932 0.000969421 -0.000817848 25 1 -0.000582768 0.001781193 0.000221558 26 1 -0.001257977 0.000419092 0.000804495 27 1 -0.001178430 -0.001018605 0.001025243 28 1 0.000603269 -0.001262432 0.000052287 29 6 -0.003630462 -0.000285048 -0.001856433 30 6 0.000503364 -0.001126340 -0.000108385 31 6 0.000898095 -0.002980737 -0.000038867 32 6 0.003156288 0.000583448 0.001551478 33 6 0.000556012 0.002902669 0.000724379 34 6 -0.000880799 0.001786847 0.000041554 35 1 0.001051186 -0.000650749 -0.000110189 36 1 -0.001056283 -0.001548182 -0.000687848 37 1 -0.001462695 -0.000188067 -0.000662798 38 1 -0.001385605 0.001312212 -0.000481022 39 1 0.000010427 -0.000261066 0.000074274 40 6 0.001870460 -0.000885698 -0.002175406 41 6 0.000004859 0.001312457 -0.000390751 42 6 -0.001576562 0.002705485 -0.000583380 43 6 0.000409102 0.000621592 0.003739092 44 6 0.001493346 -0.001881654 0.002006048 45 6 0.000611308 -0.002013468 -0.001343425 46 1 -0.000448905 0.000543282 0.000539992 47 1 -0.000851240 0.000776493 -0.001702761 48 1 -0.000129356 -0.000438827 -0.001485078 49 1 0.000669694 -0.001570809 -0.001062983 50 1 0.000598380 0.000042611 0.000895362 51 6 0.001013947 -0.001011891 -0.003832018 52 6 -0.000640222 -0.002981161 -0.002143892 53 6 0.000370388 -0.003153114 0.002329219 54 6 -0.002617096 -0.000714807 0.003304012 55 6 -0.002147545 0.003779995 -0.000692621 56 6 0.002543364 0.001388189 -0.000497892 57 1 -0.000307455 0.000790481 -0.003559419 58 1 0.001931415 -0.001235765 -0.000199267 59 1 0.001033135 -0.000005901 -0.001313871 60 1 0.000341550 0.001658772 -0.001339065 61 1 -0.001779672 0.000673942 0.000059658 62 6 0.000179804 -0.000913001 0.004116252 63 6 0.000152611 0.001777018 0.001791542 64 6 -0.000476790 0.002640456 0.000235977 65 6 -0.002355624 0.000981183 -0.001881609 66 6 -0.001092328 -0.002843659 -0.000811839 67 6 -0.000384330 -0.002409422 0.001367950 68 1 -0.000628156 0.000941904 -0.000076829 69 1 0.001227575 0.001216847 0.000758075 70 1 0.001266429 -0.000282461 0.000888921 71 1 0.000816862 -0.001665621 0.000554386 72 1 -0.001009667 -0.001011034 -0.000852087 ------------------------------------------------------------------- Cartesian Forces: Max 0.004740667 RMS 0.001691922 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014803477 RMS 0.001790555 Search for a local minimum. Step number 7 out of a maximum of 406 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -7.88D-03 DEPred=-8.40D-03 R= 9.38D-01 TightC=F SS= 1.41D+00 RLast= 9.27D-01 DXNew= 2.8488D+00 2.7808D+00 Trust test= 9.38D-01 RLast= 9.27D-01 DXMaxT set to 2.78D+00 ITU= 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00697 0.02555 0.02594 0.02615 0.02624 Eigenvalues --- 0.02633 0.02639 0.02651 0.02658 0.02672 Eigenvalues --- 0.02674 0.02691 0.02699 0.02712 0.02720 Eigenvalues --- 0.02722 0.02726 0.02735 0.02743 0.02757 Eigenvalues --- 0.02759 0.02766 0.02769 0.02770 0.02781 Eigenvalues --- 0.02787 0.02795 0.02795 0.02797 0.02800 Eigenvalues --- 0.02806 0.02809 0.02816 0.02819 0.02821 Eigenvalues --- 0.02825 0.02826 0.02834 0.02838 0.02840 Eigenvalues --- 0.02844 0.02845 0.02859 0.02859 0.02861 Eigenvalues --- 0.02861 0.02863 0.02864 0.02865 0.02866 Eigenvalues --- 0.02867 0.02867 0.02870 0.02872 0.02872 Eigenvalues --- 0.02873 0.02875 0.02877 0.02879 0.02880 Eigenvalues --- 0.02885 0.02886 0.02888 0.02890 0.02899 Eigenvalues --- 0.02914 0.02934 0.03081 0.03534 0.14476 Eigenvalues --- 0.15932 0.15997 0.15999 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16005 0.16029 0.16066 0.21278 Eigenvalues --- 0.21968 0.21999 0.22000 0.22000 0.22000 Eigenvalues --- 0.22000 0.22000 0.22000 0.22000 0.22001 Eigenvalues --- 0.22003 0.22024 0.23418 0.23475 0.23476 Eigenvalues --- 0.23478 0.23499 0.24658 0.24740 0.24816 Eigenvalues --- 0.24902 0.24951 0.24965 0.24982 0.24987 Eigenvalues --- 0.24992 0.24999 0.25000 0.25005 0.25216 Eigenvalues --- 0.32952 0.33124 0.33149 0.33159 0.33176 Eigenvalues --- 0.33205 0.33215 0.33232 0.33243 0.33256 Eigenvalues --- 0.33260 0.33261 0.33263 0.33267 0.33272 Eigenvalues --- 0.33275 0.33279 0.33281 0.33287 0.33290 Eigenvalues --- 0.33296 0.33306 0.33329 0.33338 0.33348 Eigenvalues --- 0.33424 0.33463 0.33655 0.33751 0.34601 Eigenvalues --- 0.37887 0.45160 0.48196 0.48418 0.49364 Eigenvalues --- 0.49894 0.50025 0.50099 0.50107 0.50139 Eigenvalues --- 0.50222 0.50294 0.50320 0.50355 0.50427 Eigenvalues --- 0.50500 0.50873 0.51851 0.52387 0.53031 Eigenvalues --- 0.53311 0.53770 0.54211 0.54442 0.54540 Eigenvalues --- 0.55112 0.55330 0.55452 0.55462 0.55855 Eigenvalues --- 0.56180 0.56245 0.56305 0.56337 0.56418 Eigenvalues --- 0.56456 0.56596 0.56676 0.56708 0.56742 Eigenvalues --- 0.56782 0.56846 0.56912 0.56988 0.57173 Eigenvalues --- 0.57211 0.57289 0.57747 0.58376 0.92433 RFO step: Lambda=-5.14105680D-03 EMin= 6.96609751D-03 Quartic linear search produced a step of 0.27089. Iteration 1 RMS(Cart)= 0.22192690 RMS(Int)= 0.00462773 Iteration 2 RMS(Cart)= 0.01257995 RMS(Int)= 0.00029902 Iteration 3 RMS(Cart)= 0.00004255 RMS(Int)= 0.00029882 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00029882 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67072 -0.00457 -0.00408 -0.00942 -0.01391 2.65681 R2 2.66924 0.00223 -0.00101 0.00233 0.00124 2.67048 R3 2.84070 -0.00141 0.00170 -0.00048 0.00122 2.84193 R4 2.68305 0.00255 -0.00348 -0.00341 -0.00722 2.67583 R5 2.85258 -0.00429 -0.00212 -0.01011 -0.01223 2.84035 R6 2.66025 0.00256 -0.00110 0.00566 0.00464 2.66489 R7 2.84147 -0.00158 0.00103 -0.00233 -0.00130 2.84017 R8 2.66422 0.00224 -0.00159 0.00169 0.00051 2.66473 R9 2.84890 -0.00272 0.00020 -0.00392 -0.00372 2.84518 R10 2.65865 0.00146 0.00022 0.00068 0.00124 2.65989 R11 2.84819 -0.00300 -0.00046 -0.00510 -0.00555 2.84264 R12 2.84808 -0.00234 0.00138 -0.00324 -0.00185 2.84623 R13 2.64690 0.00150 -0.00112 0.00112 0.00001 2.64691 R14 2.64565 0.00136 -0.00086 0.00110 0.00024 2.64589 R15 2.63458 0.00043 0.00004 0.00064 0.00069 2.63526 R16 2.05515 -0.00104 0.00180 -0.00174 0.00006 2.05521 R17 2.63355 0.00204 -0.00148 0.00246 0.00098 2.63453 R18 2.05984 -0.00203 0.00209 -0.00458 -0.00249 2.05735 R19 2.63315 0.00174 -0.00131 0.00207 0.00075 2.63390 R20 2.05849 -0.00160 0.00202 -0.00339 -0.00137 2.05711 R21 2.63600 0.00026 -0.00008 0.00024 0.00016 2.63616 R22 2.05955 -0.00192 0.00204 -0.00427 -0.00223 2.05732 R23 2.05318 -0.00016 0.00118 0.00043 0.00160 2.05479 R24 2.64455 0.00132 -0.00079 0.00138 0.00059 2.64513 R25 2.64528 0.00161 -0.00057 0.00202 0.00144 2.64672 R26 2.63497 0.00069 0.00004 0.00104 0.00108 2.63605 R27 2.05679 -0.00138 0.00182 -0.00282 -0.00099 2.05580 R28 2.63479 0.00131 -0.00133 0.00121 -0.00011 2.63467 R29 2.05918 -0.00184 0.00198 -0.00408 -0.00210 2.05708 R30 2.63414 0.00150 -0.00107 0.00177 0.00070 2.63484 R31 2.05819 -0.00155 0.00190 -0.00332 -0.00142 2.05677 R32 2.63586 0.00052 -0.00049 0.00034 -0.00016 2.63570 R33 2.05960 -0.00188 0.00206 -0.00417 -0.00210 2.05750 R34 2.05872 -0.00152 0.00163 -0.00350 -0.00187 2.05686 R35 2.64491 0.00144 -0.00053 0.00157 0.00105 2.64596 R36 2.64797 0.00132 -0.00105 0.00104 -0.00001 2.64796 R37 2.63669 0.00021 -0.00023 0.00005 -0.00018 2.63651 R38 2.05157 0.00022 0.00097 0.00132 0.00229 2.05385 R39 2.63268 0.00197 -0.00117 0.00245 0.00128 2.63396 R40 2.05954 -0.00192 0.00201 -0.00428 -0.00227 2.05727 R41 2.63438 0.00172 -0.00151 0.00189 0.00037 2.63475 R42 2.05849 -0.00162 0.00204 -0.00342 -0.00138 2.05711 R43 2.63400 0.00060 0.00012 0.00089 0.00101 2.63501 R44 2.05952 -0.00193 0.00202 -0.00436 -0.00234 2.05718 R45 2.05611 -0.00108 0.00179 -0.00222 -0.00043 2.05568 R46 2.65191 0.00106 -0.00049 0.00067 0.00018 2.65209 R47 2.64993 0.00082 -0.00117 0.00020 -0.00096 2.64897 R48 2.63447 0.00002 0.00011 0.00008 0.00019 2.63466 R49 2.05457 -0.00084 0.00132 -0.00150 -0.00018 2.05439 R50 2.63256 0.00225 -0.00155 0.00262 0.00107 2.63363 R51 2.05956 -0.00193 0.00203 -0.00432 -0.00229 2.05726 R52 2.63430 0.00162 -0.00141 0.00181 0.00040 2.63469 R53 2.05836 -0.00155 0.00200 -0.00324 -0.00124 2.05713 R54 2.63250 0.00092 -0.00022 0.00129 0.00107 2.63357 R55 2.05964 -0.00198 0.00205 -0.00449 -0.00244 2.05720 R56 2.05337 -0.00080 0.00195 -0.00192 0.00003 2.05340 R57 2.65836 0.00115 -0.00295 -0.00200 -0.00491 2.65345 R58 2.64756 -0.00030 -0.00275 -0.00249 -0.00521 2.64236 R59 2.62900 0.00141 0.00017 0.00261 0.00279 2.63179 R60 2.05598 -0.00180 0.00348 0.00003 0.00351 2.05949 R61 2.63414 0.00246 -0.00101 0.00326 0.00221 2.63635 R62 2.06025 -0.00214 0.00214 -0.00485 -0.00271 2.05754 R63 2.62806 0.00311 -0.00087 0.00496 0.00405 2.63211 R64 2.05837 -0.00158 0.00209 -0.00328 -0.00118 2.05719 R65 2.63694 0.00061 -0.00051 0.00062 0.00010 2.63703 R66 2.06055 -0.00227 0.00212 -0.00528 -0.00316 2.05739 R67 2.04375 0.00263 0.00192 0.00538 0.00730 2.05105 R68 2.64916 0.00083 -0.00146 -0.00009 -0.00154 2.64762 R69 2.64423 0.00146 -0.00096 0.00120 0.00025 2.64448 R70 2.63639 0.00020 0.00021 0.00000 0.00021 2.63660 R71 2.05945 -0.00161 0.00200 -0.00356 -0.00156 2.05789 R72 2.63480 0.00135 -0.00157 0.00125 -0.00032 2.63448 R73 2.05961 -0.00191 0.00210 -0.00423 -0.00213 2.05748 R74 2.63382 0.00177 -0.00139 0.00196 0.00057 2.63439 R75 2.05825 -0.00157 0.00197 -0.00334 -0.00137 2.05688 R76 2.63507 0.00045 -0.00009 0.00074 0.00065 2.63573 R77 2.05917 -0.00186 0.00205 -0.00408 -0.00203 2.05714 R78 2.05566 -0.00108 0.00195 -0.00196 -0.00001 2.05565 A1 2.09047 0.00153 0.00231 0.00189 0.00187 2.09234 A2 2.13241 -0.01116 0.00378 -0.02547 -0.02064 2.11177 A3 2.06028 0.00963 -0.00593 0.02364 0.01875 2.07903 A4 2.07559 0.00285 0.00417 0.01678 0.01838 2.09397 A5 2.13856 -0.01480 -0.00032 -0.02319 -0.02257 2.11599 A6 2.05268 0.01228 -0.00361 0.01218 0.00959 2.06227 A7 2.10390 -0.00337 0.00195 -0.00957 -0.00975 2.09415 A8 2.06583 0.00675 0.00098 0.00949 0.01132 2.07715 A9 2.11139 -0.00338 -0.00311 0.00216 -0.00011 2.11128 A10 2.08997 0.00062 0.00184 0.00187 0.00231 2.09228 A11 2.10103 0.00035 -0.00527 0.00569 0.00085 2.10187 A12 2.08866 -0.00097 0.00465 -0.00645 -0.00140 2.08726 A13 2.08985 0.00095 0.00052 0.00679 0.00575 2.09560 A14 2.09927 -0.00000 0.00016 -0.00075 -0.00068 2.09860 A15 2.09383 -0.00096 0.00125 -0.00603 -0.00486 2.08897 A16 2.10235 -0.00241 0.00152 -0.00565 -0.00567 2.09668 A17 2.08308 0.00546 -0.00798 0.01408 0.00678 2.08986 A18 2.09729 -0.00303 0.00649 -0.00788 -0.00071 2.09658 A19 2.10006 0.00135 -0.00034 0.00381 0.00344 2.10350 A20 2.11482 -0.00129 0.00166 -0.00398 -0.00236 2.11246 A21 2.06831 -0.00006 -0.00123 0.00017 -0.00108 2.06722 A22 2.10890 -0.00008 0.00126 -0.00035 0.00091 2.10981 A23 2.07992 0.00052 0.00031 0.00287 0.00316 2.08308 A24 2.09432 -0.00044 -0.00157 -0.00250 -0.00410 2.09022 A25 2.09619 0.00020 -0.00104 0.00033 -0.00071 2.09548 A26 2.09370 -0.00064 0.00258 -0.00200 0.00058 2.09428 A27 2.09328 0.00044 -0.00154 0.00169 0.00015 2.09342 A28 2.08809 -0.00034 0.00082 -0.00033 0.00049 2.08858 A29 2.09719 0.00023 -0.00049 0.00046 -0.00003 2.09716 A30 2.09789 0.00011 -0.00034 -0.00012 -0.00045 2.09744 A31 2.09730 -0.00002 -0.00056 -0.00050 -0.00106 2.09624 A32 2.09344 0.00047 -0.00173 0.00169 -0.00004 2.09340 A33 2.09243 -0.00045 0.00230 -0.00118 0.00111 2.09355 A34 2.10754 0.00031 0.00075 0.00074 0.00149 2.10903 A35 2.08266 0.00010 0.00061 0.00128 0.00188 2.08454 A36 2.09298 -0.00041 -0.00134 -0.00202 -0.00338 2.08960 A37 2.11056 -0.00024 0.00006 -0.00138 -0.00132 2.10924 A38 2.10157 0.00056 0.00064 0.00248 0.00312 2.10469 A39 2.07105 -0.00032 -0.00070 -0.00111 -0.00181 2.06923 A40 2.10644 0.00018 0.00072 0.00092 0.00164 2.10809 A41 2.08210 0.00006 0.00033 0.00081 0.00113 2.08324 A42 2.09462 -0.00025 -0.00106 -0.00171 -0.00277 2.09186 A43 2.09750 0.00005 -0.00060 -0.00028 -0.00088 2.09663 A44 2.09197 -0.00036 0.00135 -0.00120 0.00015 2.09212 A45 2.09371 0.00030 -0.00075 0.00147 0.00073 2.09443 A46 2.08784 -0.00012 0.00033 -0.00022 0.00011 2.08795 A47 2.09751 0.00008 -0.00009 0.00030 0.00021 2.09772 A48 2.09784 0.00004 -0.00024 -0.00008 -0.00032 2.09752 A49 2.09616 0.00000 0.00009 0.00016 0.00025 2.09641 A50 2.09549 0.00019 -0.00089 0.00057 -0.00032 2.09517 A51 2.09154 -0.00019 0.00080 -0.00073 0.00006 2.09160 A52 2.10737 0.00020 0.00016 0.00053 0.00069 2.10806 A53 2.08309 -0.00002 0.00097 0.00085 0.00182 2.08491 A54 2.09269 -0.00018 -0.00113 -0.00137 -0.00249 2.09020 A55 2.13360 -0.00070 -0.00116 -0.00562 -0.00681 2.12679 A56 2.08108 0.00072 0.00238 0.00596 0.00831 2.08940 A57 2.06847 -0.00003 -0.00110 -0.00037 -0.00148 2.06699 A58 2.10749 0.00014 0.00093 0.00073 0.00165 2.10914 A59 2.08521 0.00008 0.00033 0.00049 0.00079 2.08600 A60 2.09049 -0.00022 -0.00121 -0.00122 -0.00245 2.08804 A61 2.09740 0.00008 -0.00084 -0.00027 -0.00111 2.09629 A62 2.09204 -0.00049 0.00232 -0.00127 0.00105 2.09309 A63 2.09373 0.00041 -0.00148 0.00155 0.00007 2.09380 A64 2.08798 -0.00032 0.00089 -0.00041 0.00048 2.08846 A65 2.09789 0.00012 -0.00039 -0.00003 -0.00042 2.09748 A66 2.09731 0.00020 -0.00050 0.00044 -0.00006 2.09725 A67 2.09633 0.00008 -0.00071 0.00014 -0.00057 2.09576 A68 2.09335 0.00046 -0.00149 0.00172 0.00023 2.09358 A69 2.09348 -0.00054 0.00220 -0.00184 0.00036 2.09384 A70 2.10868 0.00005 0.00083 0.00021 0.00104 2.10972 A71 2.07878 0.00034 0.00094 0.00274 0.00367 2.08245 A72 2.09564 -0.00039 -0.00180 -0.00293 -0.00475 2.09089 A73 2.08117 0.00168 0.00267 0.00524 0.00789 2.08907 A74 2.14022 -0.00181 -0.00138 -0.00526 -0.00665 2.13357 A75 2.06172 0.00013 -0.00131 0.00014 -0.00117 2.06055 A76 2.11239 0.00009 0.00063 0.00002 0.00065 2.11304 A77 2.07691 0.00052 0.00145 0.00391 0.00535 2.08226 A78 2.09388 -0.00061 -0.00207 -0.00393 -0.00601 2.08788 A79 2.09588 0.00022 -0.00054 0.00050 -0.00005 2.09583 A80 2.09345 -0.00067 0.00212 -0.00237 -0.00024 2.09321 A81 2.09386 0.00045 -0.00158 0.00187 0.00029 2.09415 A82 2.08717 -0.00054 0.00087 -0.00095 -0.00009 2.08708 A83 2.09856 0.00024 -0.00035 0.00031 -0.00004 2.09852 A84 2.09746 0.00030 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-0.01449 0.00057 -0.00087 0.00886 0.00798 -0.00651 D176 3.12715 0.00057 -0.00400 0.00852 0.00450 3.13165 D177 0.00569 0.00003 -0.00088 -0.00189 -0.00276 0.00294 D178 -3.13785 0.00010 -0.00028 0.00037 0.00008 -3.13777 D179 -3.14081 -0.00004 -0.00071 -0.00171 -0.00239 3.13998 D180 -0.00117 0.00003 -0.00011 0.00055 0.00045 -0.00072 D181 -0.00797 0.00025 -0.00079 0.00454 0.00375 -0.00422 D182 3.13960 0.00003 0.00051 0.00100 0.00150 3.14111 D183 3.13558 0.00017 -0.00139 0.00229 0.00090 3.13648 D184 -0.00003 -0.00005 -0.00009 -0.00125 -0.00134 -0.00137 D185 -0.00098 -0.00011 0.00162 -0.00048 0.00113 0.00015 D186 -3.13730 -0.00025 0.00147 -0.00404 -0.00256 -3.13986 D187 3.13463 0.00011 0.00032 0.00306 0.00337 3.13801 D188 -0.00169 -0.00003 0.00018 -0.00050 -0.00032 -0.00200 D189 0.01239 -0.00031 -0.00078 -0.00634 -0.00710 0.00529 D190 -3.12925 -0.00030 0.00239 -0.00600 -0.00360 -3.13285 D191 -3.13447 -0.00016 -0.00064 -0.00277 -0.00341 -3.13788 D192 0.00707 -0.00016 0.00252 -0.00244 0.00009 0.00716 Item Value Threshold Converged? Maximum Force 0.014803 0.000450 NO RMS Force 0.001791 0.000300 NO Maximum Displacement 1.130696 0.001800 NO RMS Displacement 0.227965 0.001200 NO Predicted change in Energy=-3.440251D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C42H30 Framework group C1[X(C42H30)] Deg. of freedom 210 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.669313 1.246344 -0.054948 2 6 0 0.736247 1.219033 -0.038541 3 6 0 1.419797 -0.021039 -0.037368 4 6 0 0.690522 -1.227789 -0.013459 5 6 0 -0.718733 -1.196288 0.024323 6 6 0 -1.397646 0.036353 -0.005272 7 6 0 -2.903412 0.070328 0.000032 8 6 0 -3.614435 0.278685 -1.188642 9 6 0 -5.008585 0.310651 -1.192570 10 6 0 -5.714472 0.137448 -0.002894 11 6 0 -5.019716 -0.066289 1.188105 12 6 0 -3.625148 -0.100900 1.187545 13 1 0 -3.089598 -0.267867 2.119010 14 1 0 -5.566381 -0.200411 2.119990 15 1 0 -6.802760 0.162584 -0.004079 16 1 0 -5.546627 0.472727 -2.125051 17 1 0 -3.068382 0.428787 -2.117137 18 6 0 -1.503270 -2.477247 0.104572 19 6 0 -1.980733 -3.100337 -1.054338 20 6 0 -2.715073 -4.283864 -0.977778 21 6 0 -2.984182 -4.861475 0.262289 22 6 0 -2.514923 -4.249811 1.424068 23 6 0 -1.779048 -3.067666 1.344324 24 1 0 -1.418389 -2.593304 2.255153 25 1 0 -2.723555 -4.693551 2.396184 26 1 0 -3.558228 -5.784163 0.323296 27 1 0 -3.078621 -4.756197 -1.888657 28 1 0 -1.776746 -2.651348 -2.024021 29 6 0 1.402260 -2.550940 -0.111172 30 6 0 1.578742 -3.379251 1.003843 31 6 0 2.240141 -4.602307 0.888865 32 6 0 2.730368 -5.018560 -0.347736 33 6 0 2.559290 -4.205066 -1.467060 34 6 0 1.901728 -2.981279 -1.347626 35 1 0 1.786498 -2.342062 -2.220251 36 1 0 2.942168 -4.524490 -2.434766 37 1 0 3.244002 -5.973965 -0.439282 38 1 0 2.370850 -5.233625 1.766095 39 1 0 1.191539 -3.066405 1.969994 40 6 0 2.920961 -0.025966 -0.110530 41 6 0 3.565088 0.552773 -1.214960 42 6 0 4.955451 0.552712 -1.318381 43 6 0 5.730817 -0.019158 -0.311382 44 6 0 5.107046 -0.591742 0.796275 45 6 0 3.716737 -0.597176 0.892181 46 1 0 3.242810 -1.054854 1.756272 47 1 0 5.707365 -1.037780 1.587328 48 1 0 6.816675 -0.018420 -0.388392 49 1 0 5.435638 1.001868 -2.186052 50 1 0 2.967641 1.005636 -2.002260 51 6 0 1.537621 2.470921 0.184470 52 6 0 2.215906 2.570667 1.409869 53 6 0 2.951258 3.708625 1.732161 54 6 0 3.029281 4.767364 0.827018 55 6 0 2.386334 4.669630 -0.404693 56 6 0 1.648457 3.528824 -0.723126 57 1 0 1.173804 3.459379 -1.696729 58 1 0 2.459340 5.485677 -1.121670 59 1 0 3.602369 5.658686 1.076429 60 1 0 3.469139 3.771107 2.687876 61 1 0 2.168249 1.736632 2.109767 62 6 0 -1.417706 2.548152 -0.137831 63 6 0 -1.660269 3.145494 -1.381745 64 6 0 -2.378754 4.337880 -1.474811 65 6 0 -2.862834 4.952643 -0.321006 66 6 0 -2.629264 4.367075 0.922361 67 6 0 -1.914854 3.172497 1.011667 68 1 0 -1.742787 2.716083 1.983981 69 1 0 -3.006295 4.841831 1.826510 70 1 0 -3.423211 5.883127 -0.391106 71 1 0 -2.561566 4.787118 -2.449586 72 1 0 -1.285055 2.667510 -2.285426 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0975910 0.0957028 0.0536864 Standard basis: 6-31G(d) (6D, 7F) There are 690 symmetry adapted cartesian basis functions of A symmetry. There are 690 symmetry adapted basis functions of A symmetry. 690 basis functions, 1296 primitive gaussians, 690 cartesian basis functions 141 alpha electrons 141 beta electrons nuclear repulsion energy 4596.2224547506 Hartrees. NAtoms= 72 NActive= 72 NUniq= 72 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 690 RedAO= T EigKep= 1.40D-04 NBF= 690 NBsUse= 690 1.00D-06 EigRej= -1.00D+00 NBFU= 690 Initial guess from the checkpoint file: "/scratch/webmo-5066/610743/Gau-11051.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997543 0.005222 0.000157 0.069858 Ang= 8.03 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1618.54446485 A.U. after 13 cycles NFock= 13 Conv=0.49D-08 -V/T= 2.0099 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000290266 0.002653620 -0.004368746 2 6 -0.000546557 -0.001377328 0.005143926 3 6 -0.000140192 0.001527732 0.001949723 4 6 0.002765537 0.001609014 0.001988315 5 6 0.001506816 -0.004433880 -0.001018404 6 6 -0.002119792 0.001442965 -0.003152424 7 6 0.000368361 0.000828179 0.002945759 8 6 -0.000599546 0.002030891 -0.000063599 9 6 0.000008296 0.001337696 -0.000696455 10 6 -0.000210896 -0.000312773 -0.002842698 11 6 0.000128304 -0.001640883 -0.000158544 12 6 0.000606425 -0.001919509 0.000482171 13 1 -0.000314410 0.000514131 -0.000200624 14 1 0.000027043 0.000886566 0.000906872 15 1 0.000039168 0.000128629 0.001094854 16 1 0.000090663 -0.000609078 0.001136583 17 1 0.000695007 -0.000701473 -0.000284199 18 6 -0.001800781 0.001611423 0.001309642 19 6 -0.000135686 0.001937524 -0.000302827 20 6 0.000682648 0.001366382 -0.000512858 21 6 0.001968174 -0.000443869 -0.001262174 22 6 0.000159837 -0.001908193 0.000162636 23 6 -0.000238782 -0.001664371 -0.000019540 24 1 0.000384232 0.000832752 -0.000440642 25 1 -0.000472423 0.001045064 0.000248822 26 1 -0.000843389 0.000228482 0.000541572 27 1 -0.000784796 -0.000590588 0.000590344 28 1 0.000285866 -0.000841872 0.000097179 29 6 -0.002510632 0.000380119 -0.000795822 30 6 0.000472984 -0.001719081 -0.000445084 31 6 0.000319594 -0.001553436 -0.000044893 32 6 0.002578183 0.000310094 0.001218966 33 6 0.000469168 0.001393160 0.000292303 34 6 -0.000993159 0.001889000 0.000810998 35 1 0.000497453 -0.000747128 -0.000358123 36 1 -0.000848609 -0.000784997 -0.000447109 37 1 -0.001015051 -0.000085239 -0.000450898 38 1 -0.000909654 0.000704989 -0.000439222 39 1 -0.000156101 0.000363894 0.000328817 40 6 0.001990513 0.001560985 -0.001570200 41 6 0.000552036 0.001737039 -0.000242787 42 6 -0.000777715 0.001527278 -0.000426909 43 6 0.000198579 0.000080390 0.003077690 44 6 0.000430916 -0.000810115 0.001320428 45 6 0.001450020 -0.002142389 -0.001387058 46 1 -0.000412415 0.000404225 -0.000128052 47 1 -0.000291515 0.000430754 -0.001173462 48 1 -0.000059740 -0.000214512 -0.001082507 49 1 0.000238958 -0.000892156 -0.000863369 50 1 0.000509673 -0.000474591 0.000331650 51 6 0.001918716 -0.003546056 -0.001083349 52 6 -0.001579722 -0.002900835 0.000716684 53 6 -0.000158056 -0.001346944 0.000994669 54 6 -0.002214764 -0.000138412 0.002451093 55 6 -0.000951522 0.001129207 -0.000080788 56 6 0.000307994 0.002787863 -0.001688180 57 1 -0.000114460 -0.000760130 -0.001500893 58 1 0.001238960 -0.000557890 -0.000306359 59 1 0.000836945 0.000086312 -0.000717136 60 1 0.000548567 0.000680109 -0.001035384 61 1 -0.002998181 0.001227237 -0.000728164 62 6 0.001692994 -0.001149175 0.001749531 63 6 0.000014578 0.001975461 0.000165186 64 6 0.000048130 0.001759823 0.000111386 65 6 -0.002221565 0.000224162 -0.001451442 66 6 -0.000801224 -0.001704162 -0.000038244 67 6 -0.000046215 -0.002217387 0.000561362 68 1 -0.000333281 0.000889580 0.000042111 69 1 0.000855808 0.000732521 0.000358917 70 1 0.000897472 -0.000113440 0.000555354 71 1 0.000595717 -0.000917005 0.000511444 72 1 -0.000489236 -0.001036354 -0.000387816 ------------------------------------------------------------------- Cartesian Forces: Max 0.005143926 RMS 0.001309664 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010790551 RMS 0.001329793 Search for a local minimum. Step number 8 out of a maximum of 406 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -3.99D-03 DEPred=-3.44D-03 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 5.86D-01 DXNew= 4.6767D+00 1.7591D+00 Trust test= 1.16D+00 RLast= 5.86D-01 DXMaxT set to 2.78D+00 ITU= 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00600 0.02540 0.02586 0.02607 0.02614 Eigenvalues --- 0.02625 0.02632 0.02633 0.02648 0.02653 Eigenvalues --- 0.02663 0.02673 0.02675 0.02693 0.02712 Eigenvalues --- 0.02720 0.02728 0.02733 0.02738 0.02752 Eigenvalues --- 0.02759 0.02766 0.02769 0.02769 0.02782 Eigenvalues --- 0.02786 0.02792 0.02795 0.02797 0.02799 Eigenvalues --- 0.02804 0.02806 0.02817 0.02818 0.02819 Eigenvalues --- 0.02824 0.02826 0.02834 0.02838 0.02839 Eigenvalues --- 0.02844 0.02844 0.02859 0.02859 0.02861 Eigenvalues --- 0.02861 0.02863 0.02864 0.02865 0.02866 Eigenvalues --- 0.02867 0.02867 0.02871 0.02872 0.02872 Eigenvalues --- 0.02874 0.02875 0.02877 0.02879 0.02880 Eigenvalues --- 0.02885 0.02886 0.02886 0.02890 0.02909 Eigenvalues --- 0.02925 0.02977 0.03054 0.03638 0.14529 Eigenvalues --- 0.15950 0.15997 0.15998 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16005 0.16022 0.16046 0.21273 Eigenvalues --- 0.21985 0.21997 0.22000 0.22000 0.22000 Eigenvalues --- 0.22000 0.22000 0.22000 0.22000 0.22001 Eigenvalues --- 0.22001 0.22045 0.23474 0.23476 0.23478 Eigenvalues --- 0.23488 0.23544 0.24616 0.24834 0.24901 Eigenvalues --- 0.24930 0.24963 0.24982 0.24990 0.24994 Eigenvalues --- 0.24996 0.24999 0.25000 0.25003 0.26224 Eigenvalues --- 0.32600 0.33125 0.33148 0.33159 0.33175 Eigenvalues --- 0.33211 0.33215 0.33230 0.33243 0.33255 Eigenvalues --- 0.33260 0.33263 0.33266 0.33270 0.33271 Eigenvalues --- 0.33275 0.33279 0.33281 0.33287 0.33290 Eigenvalues --- 0.33295 0.33299 0.33332 0.33338 0.33373 Eigenvalues --- 0.33431 0.33461 0.33695 0.33778 0.34778 Eigenvalues --- 0.39202 0.44662 0.48347 0.48801 0.49356 Eigenvalues --- 0.49999 0.50028 0.50102 0.50111 0.50136 Eigenvalues --- 0.50218 0.50285 0.50321 0.50355 0.50429 Eigenvalues --- 0.50547 0.51045 0.51613 0.52431 0.53032 Eigenvalues --- 0.53387 0.53818 0.54433 0.54521 0.54624 Eigenvalues --- 0.55128 0.55344 0.55451 0.55462 0.55856 Eigenvalues --- 0.56206 0.56242 0.56295 0.56320 0.56397 Eigenvalues --- 0.56455 0.56507 0.56679 0.56717 0.56740 Eigenvalues --- 0.56781 0.56845 0.56944 0.57116 0.57174 Eigenvalues --- 0.57205 0.57740 0.57857 0.58017 0.73534 RFO step: Lambda=-2.57941507D-03 EMin= 6.00210319D-03 Quartic linear search produced a step of 0.76911. Iteration 1 RMS(Cart)= 0.23707758 RMS(Int)= 0.00663431 Iteration 2 RMS(Cart)= 0.01693012 RMS(Int)= 0.00024272 Iteration 3 RMS(Cart)= 0.00010128 RMS(Int)= 0.00024137 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00024137 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65681 0.00235 -0.01070 0.01249 0.00157 2.65838 R2 2.67048 -0.00046 0.00095 -0.00432 -0.00346 2.66703 R3 2.84193 -0.00137 0.00094 -0.00263 -0.00169 2.84024 R4 2.67583 0.00400 -0.00555 0.00369 -0.00199 2.67384 R5 2.84035 0.00087 -0.00940 0.00494 -0.00446 2.83589 R6 2.66489 0.00025 0.00357 0.00059 0.00425 2.66914 R7 2.84017 -0.00172 -0.00100 -0.00468 -0.00567 2.83450 R8 2.66473 0.00130 0.00039 -0.00035 0.00026 2.66499 R9 2.84518 -0.00202 -0.00286 -0.00395 -0.00681 2.83837 R10 2.65989 0.00086 0.00095 -0.00155 -0.00048 2.65941 R11 2.84264 -0.00122 -0.00427 -0.00206 -0.00633 2.83631 R12 2.84623 -0.00242 -0.00142 -0.00602 -0.00744 2.83878 R13 2.64691 0.00099 0.00001 0.00041 0.00041 2.64732 R14 2.64589 0.00097 0.00019 0.00053 0.00071 2.64660 R15 2.63526 0.00036 0.00053 0.00025 0.00078 2.63605 R16 2.05521 -0.00078 0.00004 -0.00155 -0.00151 2.05370 R17 2.63453 0.00147 0.00075 0.00168 0.00244 2.63697 R18 2.05735 -0.00118 -0.00191 -0.00196 -0.00388 2.05347 R19 2.63390 0.00150 0.00057 0.00207 0.00264 2.63654 R20 2.05711 -0.00110 -0.00106 -0.00227 -0.00333 2.05379 R21 2.63616 0.00021 0.00013 -0.00005 0.00008 2.63624 R22 2.05732 -0.00116 -0.00171 -0.00207 -0.00378 2.05354 R23 2.05479 -0.00055 0.00123 -0.00174 -0.00051 2.05428 R24 2.64513 0.00096 0.00045 0.00077 0.00122 2.64635 R25 2.64672 0.00101 0.00111 0.00078 0.00189 2.64860 R26 2.63605 0.00037 0.00083 0.00006 0.00089 2.63695 R27 2.05580 -0.00088 -0.00076 -0.00148 -0.00224 2.05356 R28 2.63467 0.00115 -0.00009 0.00134 0.00125 2.63593 R29 2.05708 -0.00110 -0.00161 -0.00191 -0.00352 2.05356 R30 2.63484 0.00123 0.00054 0.00159 0.00213 2.63697 R31 2.05677 -0.00103 -0.00109 -0.00202 -0.00311 2.05366 R32 2.63570 0.00040 -0.00012 0.00003 -0.00009 2.63561 R33 2.05750 -0.00115 -0.00162 -0.00210 -0.00372 2.05378 R34 2.05686 -0.00100 -0.00144 -0.00210 -0.00354 2.05332 R35 2.64596 0.00096 0.00081 0.00067 0.00148 2.64744 R36 2.64796 0.00074 -0.00001 -0.00005 -0.00005 2.64791 R37 2.63651 0.00012 -0.00014 -0.00035 -0.00049 2.63602 R38 2.05385 -0.00034 0.00176 -0.00151 0.00025 2.05410 R39 2.63396 0.00152 0.00099 0.00189 0.00288 2.63684 R40 2.05727 -0.00114 -0.00174 -0.00195 -0.00370 2.05357 R41 2.63475 0.00137 0.00028 0.00162 0.00190 2.63665 R42 2.05711 -0.00111 -0.00106 -0.00228 -0.00334 2.05377 R43 2.63501 0.00046 0.00078 0.00035 0.00112 2.63613 R44 2.05718 -0.00114 -0.00180 -0.00194 -0.00374 2.05344 R45 2.05568 -0.00080 -0.00033 -0.00188 -0.00221 2.05347 R46 2.65209 0.00035 0.00014 -0.00116 -0.00102 2.65107 R47 2.64897 0.00042 -0.00074 -0.00041 -0.00115 2.64782 R48 2.63466 0.00002 0.00015 -0.00025 -0.00010 2.63456 R49 2.05439 -0.00072 -0.00014 -0.00157 -0.00171 2.05268 R50 2.63363 0.00195 0.00082 0.00270 0.00352 2.63715 R51 2.05726 -0.00115 -0.00176 -0.00198 -0.00375 2.05352 R52 2.63469 0.00128 0.00031 0.00151 0.00182 2.63651 R53 2.05713 -0.00110 -0.00095 -0.00234 -0.00329 2.05384 R54 2.63357 0.00083 0.00082 0.00117 0.00200 2.63556 R55 2.05720 -0.00115 -0.00188 -0.00194 -0.00382 2.05337 R56 2.05340 -0.00045 0.00002 -0.00134 -0.00131 2.05209 R57 2.65345 0.00227 -0.00377 0.00318 -0.00057 2.65288 R58 2.64236 0.00124 -0.00400 0.00336 -0.00063 2.64173 R59 2.63179 0.00074 0.00214 0.00077 0.00292 2.63471 R60 2.05949 -0.00298 0.00270 -0.00796 -0.00526 2.05423 R61 2.63635 0.00123 0.00170 0.00015 0.00183 2.63818 R62 2.05754 -0.00123 -0.00208 -0.00203 -0.00412 2.05343 R63 2.63211 0.00145 0.00312 0.00093 0.00403 2.63614 R64 2.05719 -0.00110 -0.00091 -0.00223 -0.00314 2.05405 R65 2.63703 0.00059 0.00007 0.00073 0.00079 2.63783 R66 2.05739 -0.00124 -0.00243 -0.00191 -0.00435 2.05304 R67 2.05105 0.00021 0.00561 -0.00530 0.00032 2.05136 R68 2.64762 0.00087 -0.00118 0.00064 -0.00054 2.64708 R69 2.64448 0.00120 0.00019 0.00113 0.00132 2.64580 R70 2.63660 0.00009 0.00017 -0.00061 -0.00045 2.63616 R71 2.05789 -0.00119 -0.00120 -0.00285 -0.00405 2.05384 R72 2.63448 0.00146 -0.00025 0.00224 0.00199 2.63647 R73 2.05748 -0.00116 -0.00164 -0.00211 -0.00375 2.05373 R74 2.63439 0.00136 0.00044 0.00150 0.00193 2.63633 R75 2.05688 -0.00106 -0.00105 -0.00212 -0.00317 2.05372 R76 2.63573 0.00042 0.00050 0.00049 0.00099 2.63672 R77 2.05714 -0.00113 -0.00156 -0.00201 -0.00357 2.05357 R78 2.05565 -0.00090 -0.00001 -0.00216 -0.00217 2.05348 A1 2.09234 0.00169 0.00144 0.00401 0.00390 2.09624 A2 2.11177 -0.00394 -0.01588 0.00979 -0.00538 2.10639 A3 2.07903 0.00226 0.01442 -0.01360 0.00152 2.08056 A4 2.09397 -0.00141 0.01414 -0.00882 0.00296 2.09694 A5 2.11599 -0.00915 -0.01736 0.00145 -0.01605 2.09994 A6 2.06227 0.01079 0.00738 0.01309 0.02048 2.08275 A7 2.09415 -0.00097 -0.00750 0.00187 -0.00711 2.08704 A8 2.07715 0.00731 0.00871 0.01633 0.02540 2.10255 A9 2.11128 -0.00636 -0.00009 -0.01797 -0.01770 2.09357 A10 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-0.00632 -3.13701 D122 0.00831 0.00010 -0.00522 -0.00108 -0.00635 0.00196 D123 0.00747 -0.00037 0.00394 -0.00656 -0.00261 0.00486 D124 -3.13671 -0.00035 0.00164 -0.00429 -0.00265 -3.13935 D125 3.13765 -0.00009 0.00417 0.00260 0.00671 -3.13883 D126 0.00009 -0.00032 0.00618 -0.00444 0.00170 0.00179 D127 -0.00043 0.00036 -0.00296 0.00586 0.00290 0.00248 D128 -3.13798 0.00013 -0.00095 -0.00118 -0.00211 -3.14009 D129 -0.00828 0.00015 -0.00257 0.00309 0.00050 -0.00778 D130 3.13549 0.00010 -0.00295 0.00282 -0.00013 3.13536 D131 3.13590 0.00012 -0.00026 0.00082 0.00053 3.13643 D132 -0.00351 0.00008 -0.00064 0.00055 -0.00010 -0.00361 D133 0.00189 0.00010 0.00012 0.00125 0.00138 0.00327 D134 -3.13897 -0.00001 0.00153 -0.00017 0.00136 -3.13760 D135 3.14131 0.00014 0.00050 0.00152 0.00201 -3.13987 D136 0.00045 0.00004 0.00191 0.00009 0.00199 0.00244 D137 0.00507 -0.00011 0.00083 -0.00192 -0.00108 0.00399 D138 -3.13892 -0.00010 0.00262 -0.00140 0.00122 -3.13770 D139 -3.13725 -0.00000 -0.00057 -0.00050 -0.00106 -3.13832 D140 0.00194 0.00001 0.00122 0.00002 0.00124 0.00318 D141 -0.00582 -0.00013 0.00062 -0.00172 -0.00110 -0.00692 D142 3.13174 0.00011 -0.00138 0.00530 0.00391 3.13565 D143 3.13817 -0.00014 -0.00116 -0.00225 -0.00340 3.13477 D144 -0.00745 0.00009 -0.00317 0.00477 0.00161 -0.00585 D145 -3.10542 -0.00003 -0.01990 -0.00918 -0.02954 -3.13497 D146 0.04582 -0.00031 0.00407 -0.01856 -0.01491 0.03091 D147 0.03051 -0.00101 0.00276 -0.02034 -0.01750 0.01301 D148 -3.10143 -0.00129 0.02672 -0.02972 -0.00287 -3.10430 D149 3.10698 0.00011 0.02150 0.01243 0.03360 3.14057 D150 -0.05651 0.00033 0.03658 0.01504 0.05132 -0.00519 D151 -0.02842 0.00111 -0.00382 0.02450 0.02067 -0.00775 D152 3.09128 0.00133 0.01126 0.02711 0.03839 3.12967 D153 -0.00788 0.00019 0.00151 0.00070 0.00211 -0.00577 D154 3.13861 0.00006 0.00566 -0.00143 0.00423 -3.14035 D155 3.12397 0.00048 -0.02265 0.01017 -0.01267 3.11130 D156 -0.01273 0.00035 -0.01851 0.00805 -0.01056 -0.02328 D157 -0.01740 0.00054 -0.00464 0.01511 0.01048 -0.00692 D158 3.14041 -0.00005 -0.00843 0.00241 -0.00599 3.13443 D159 3.11930 0.00066 -0.00878 0.01721 0.00837 3.12767 D160 -0.00607 0.00007 -0.01257 0.00451 -0.00810 -0.01417 D161 0.01947 -0.00043 0.00361 -0.01099 -0.00734 0.01213 D162 -3.12219 -0.00056 -0.00206 -0.01086 -0.01294 -3.13512 D163 -3.13836 0.00016 0.00739 0.00172 0.00914 -3.12922 D164 0.00317 0.00003 0.00172 0.00186 0.00354 0.00671 D165 0.00379 -0.00040 0.00060 -0.00908 -0.00852 -0.00472 D166 -3.11606 -0.00060 -0.01429 -0.01163 -0.02610 3.14103 D167 -3.13774 -0.00027 0.00625 -0.00922 -0.00293 -3.14066 D168 0.02560 -0.00047 -0.00864 -0.01176 -0.02051 0.00509 D169 3.11679 0.00038 0.00981 0.00574 0.01569 3.13248 D170 -0.02028 0.00039 0.00954 0.00320 0.01285 -0.00742 D171 0.00241 -0.00009 -0.00237 0.00835 0.00598 0.00838 D172 -3.13466 -0.00008 -0.00263 0.00581 0.00314 -3.13152 D173 -3.12064 -0.00038 -0.00654 -0.00652 -0.01292 -3.13356 D174 0.01752 -0.00021 -0.00922 0.00311 -0.00600 0.01152 D175 -0.00651 0.00012 0.00614 -0.00896 -0.00283 -0.00934 D176 3.13165 0.00030 0.00346 0.00068 0.00409 3.13574 D177 0.00294 -0.00002 -0.00212 -0.00332 -0.00541 -0.00248 D178 -3.13777 -0.00001 0.00006 -0.00413 -0.00406 3.14135 D179 3.13998 -0.00003 -0.00184 -0.00077 -0.00256 3.13742 D180 -0.00072 -0.00002 0.00035 -0.00158 -0.00121 -0.00193 D181 -0.00422 0.00009 0.00288 -0.00128 0.00159 -0.00263 D182 3.14111 -0.00000 0.00116 -0.00047 0.00067 -3.14140 D183 3.13648 0.00008 0.00069 -0.00047 0.00023 3.13671 D184 -0.00137 -0.00001 -0.00103 0.00034 -0.00068 -0.00206 D185 0.00015 -0.00006 0.00087 0.00067 0.00153 0.00168 D186 -3.13986 -0.00010 -0.00197 0.00131 -0.00065 -3.14051 D187 3.13801 0.00003 0.00259 -0.00014 0.00245 3.14045 D188 -0.00200 -0.00001 -0.00024 0.00050 0.00027 -0.00174 D189 0.00529 -0.00005 -0.00546 0.00455 -0.00089 0.00441 D190 -3.13285 -0.00023 -0.00277 -0.00513 -0.00784 -3.14069 D191 -3.13788 -0.00001 -0.00262 0.00391 0.00129 -3.13659 D192 0.00716 -0.00018 0.00007 -0.00576 -0.00567 0.00149 Item Value Threshold Converged? Maximum Force 0.010791 0.000450 NO RMS Force 0.001330 0.000300 NO Maximum Displacement 1.232066 0.001800 NO RMS Displacement 0.246707 0.001200 NO Predicted change in Energy=-2.179887D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C42H30 Framework group C1[X(C42H30)] Deg. of freedom 210 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.774248 1.179010 -0.029440 2 6 0 0.629159 1.272597 -0.054830 3 6 0 1.420267 0.100022 -0.019360 4 6 0 0.791801 -1.164782 -0.001911 5 6 0 -0.615539 -1.255269 0.001243 6 6 0 -1.398938 -0.086176 0.000834 7 6 0 -2.897516 -0.184107 0.037394 8 6 0 -3.648546 -0.119378 -1.143406 9 6 0 -5.040445 -0.205422 -1.110839 10 6 0 -5.704215 -0.355565 0.107386 11 6 0 -4.967273 -0.420584 1.290289 12 6 0 -3.575203 -0.337439 1.253410 13 1 0 -3.006838 -0.394591 2.178303 14 1 0 -5.476088 -0.535871 2.243549 15 1 0 -6.788632 -0.422432 0.134536 16 1 0 -5.606340 -0.156299 -2.037209 17 1 0 -3.138130 0.003145 -2.095002 18 6 0 -1.288381 -2.596860 -0.011030 19 6 0 -1.634408 -3.208381 -1.222393 20 6 0 -2.266001 -4.452534 -1.241027 21 6 0 -2.564304 -5.104542 -0.044545 22 6 0 -2.227120 -4.504468 1.169301 23 6 0 -1.594699 -3.261480 1.184327 24 1 0 -1.337747 -2.799139 2.133457 25 1 0 -2.457311 -5.003910 2.106705 26 1 0 -3.056931 -6.073138 -0.057281 27 1 0 -2.524362 -4.911669 -2.191478 28 1 0 -1.404526 -2.705432 -2.157865 29 6 0 1.614265 -2.420737 -0.048205 30 6 0 1.863705 -3.172472 1.107378 31 6 0 2.632928 -4.334857 1.052921 32 6 0 3.161650 -4.768350 -0.163447 33 6 0 2.915818 -4.031892 -1.322727 34 6 0 2.149106 -2.868007 -1.263646 35 1 0 1.969875 -2.293824 -2.168629 36 1 0 3.320993 -4.363263 -2.274990 37 1 0 3.759907 -5.674603 -0.207572 38 1 0 2.819101 -4.901904 1.961063 39 1 0 1.448826 -2.845841 2.057494 40 6 0 2.917312 0.192646 -0.007899 41 6 0 3.608118 0.670389 -1.131570 42 6 0 4.999628 0.756053 -1.135052 43 6 0 5.728330 0.373161 -0.008171 44 6 0 5.053888 -0.098870 1.118261 45 6 0 3.662280 -0.191348 1.114969 46 1 0 3.149115 -0.565526 1.995805 47 1 0 5.610997 -0.396324 2.002482 48 1 0 6.812948 0.442693 -0.007583 49 1 0 5.514410 1.123675 -2.018633 50 1 0 3.049899 0.975451 -2.012043 51 6 0 1.300016 2.613925 -0.001434 52 6 0 1.906432 3.004772 1.202842 53 6 0 2.539076 4.241741 1.319214 54 6 0 2.581225 5.108395 0.225533 55 6 0 1.995462 4.725228 -0.981135 56 6 0 1.357894 3.488299 -1.090638 57 1 0 0.905711 3.202751 -2.035295 58 1 0 2.030379 5.392936 -1.837440 59 1 0 3.067658 6.076382 0.314176 60 1 0 3.004785 4.528878 2.258056 61 1 0 1.897392 2.317349 2.044893 62 6 0 -1.625806 2.417478 -0.034469 63 6 0 -2.092497 2.968853 -1.234618 64 6 0 -2.891530 4.112336 -1.232641 65 6 0 -3.239181 4.721501 -0.026603 66 6 0 -2.785391 4.177962 1.175436 67 6 0 -1.987297 3.033475 1.169749 68 1 0 -1.637486 2.614139 2.109221 69 1 0 -3.051902 4.644956 2.119793 70 1 0 -3.861742 5.612287 -0.023356 71 1 0 -3.243888 4.525614 -2.173997 72 1 0 -1.829014 2.497582 -2.177864 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0972565 0.0961937 0.0535891 Standard basis: 6-31G(d) (6D, 7F) There are 690 symmetry adapted cartesian basis functions of A symmetry. There are 690 symmetry adapted basis functions of A symmetry. 690 basis functions, 1296 primitive gaussians, 690 cartesian basis functions 141 alpha electrons 141 beta electrons nuclear repulsion energy 4593.9678797654 Hartrees. NAtoms= 72 NActive= 72 NUniq= 72 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 690 RedAO= T EigKep= 1.34D-04 NBF= 690 NBsUse= 690 1.00D-06 EigRej= -1.00D+00 NBFU= 690 Initial guess from the checkpoint file: "/scratch/webmo-5066/610743/Gau-11051.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999086 0.007272 0.000009 -0.042134 Ang= 4.90 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1618.54694707 A.U. after 13 cycles NFock= 13 Conv=0.63D-08 -V/T= 2.0099 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000237 0.003294142 -0.004252036 2 6 -0.000069646 -0.000556018 0.004194321 3 6 0.001443928 -0.000596410 -0.002089053 4 6 0.000580534 0.001039010 0.000559688 5 6 0.001010800 -0.001656107 -0.000135200 6 6 -0.001408046 0.000186538 -0.000493361 7 6 -0.000102949 0.000860927 0.001052311 8 6 -0.000181555 0.000506799 -0.000581461 9 6 0.000274403 -0.000364216 0.000097410 10 6 0.000006083 -0.000009886 -0.000424927 11 6 -0.000018755 0.000270050 -0.000056700 12 6 0.000175354 -0.000963400 0.000044811 13 1 -0.000337135 0.000334051 0.000035907 14 1 0.000105309 -0.000228731 0.000034099 15 1 -0.000057242 0.000001037 -0.000029904 16 1 -0.000097826 0.000244174 -0.000051092 17 1 0.000330978 -0.000193333 0.000113117 18 6 0.000326785 -0.000709363 0.000191629 19 6 0.000428921 0.000726662 0.000076781 20 6 -0.000197191 0.000017562 0.000203001 21 6 0.000298624 -0.000167786 -0.000195232 22 6 0.000058125 0.000028918 -0.000070454 23 6 0.000112950 -0.000018528 -0.000158085 24 1 -0.000202127 -0.000013227 0.000128389 25 1 0.000022226 -0.000157511 0.000021779 26 1 0.000060578 0.000006108 -0.000026357 27 1 0.000022276 0.000173351 -0.000092859 28 1 -0.000090461 -0.000010625 0.000090236 29 6 -0.000685953 0.000044558 0.000195204 30 6 0.000377903 -0.000856463 -0.000515332 31 6 -0.000049127 0.000294432 -0.000015113 32 6 0.000395994 -0.000011959 0.000122421 33 6 0.000040874 -0.000311757 -0.000183767 34 6 -0.000248743 0.000637171 0.000880152 35 1 -0.000130638 -0.000111536 -0.000256598 36 1 -0.000034321 0.000245930 0.000086045 37 1 0.000014909 0.000010783 0.000038309 38 1 0.000056478 -0.000226945 -0.000087224 39 1 -0.000200159 0.000261857 0.000232727 40 6 -0.000746428 0.002697990 -0.000651191 41 6 0.000368871 0.000512032 0.000037145 42 6 0.000057987 -0.000251137 0.000163436 43 6 -0.000048144 -0.000003762 0.000335228 44 6 -0.000180137 0.000398540 0.000069064 45 6 0.000373784 -0.001137315 0.000016962 46 1 -0.000158298 -0.000070020 -0.000450441 47 1 0.000197409 -0.000209001 0.000053348 48 1 0.000005436 0.000017152 0.000004884 49 1 -0.000107280 0.000180788 0.000040152 50 1 0.000021738 -0.000225875 -0.000318609 51 6 0.000966847 -0.005406279 0.001466159 52 6 -0.000896316 0.000193755 0.001601195 53 6 0.000198302 0.000784673 -0.000363644 54 6 -0.000528686 0.000049477 0.000116627 55 6 -0.000260027 -0.001082222 -0.000011754 56 6 -0.000573541 0.002024451 -0.001198639 57 1 0.000496402 0.000160189 -0.000812400 58 1 0.000123703 0.000469681 -0.000226224 59 1 0.000205844 0.000209980 0.000230634 60 1 0.000205276 -0.000477879 -0.000169874 61 1 -0.001260506 -0.000129103 -0.000671313 62 6 0.001005745 -0.000775749 0.001265626 63 6 -0.000428949 0.000722596 0.000062082 64 6 0.000133510 0.000015505 0.000028304 65 6 -0.000414552 -0.000118941 -0.000284050 66 6 0.000131513 0.000055188 0.000113656 67 6 -0.000999334 -0.000686059 0.000556265 68 1 0.000038067 0.000112321 0.000161850 69 1 0.000002597 -0.000200291 -0.000054201 70 1 -0.000054714 0.000025996 0.000003115 71 1 -0.000048892 0.000166225 -0.000025634 72 1 0.000140379 -0.000043169 0.000228664 ------------------------------------------------------------------- Cartesian Forces: Max 0.005406279 RMS 0.000794025 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006407064 RMS 0.000663423 Search for a local minimum. Step number 9 out of a maximum of 406 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 8 9 DE= -2.48D-03 DEPred=-2.18D-03 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 6.41D-01 DXNew= 4.6767D+00 1.9225D+00 Trust test= 1.14D+00 RLast= 6.41D-01 DXMaxT set to 2.78D+00 ITU= 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00590 0.02325 0.02578 0.02595 0.02605 Eigenvalues --- 0.02616 0.02632 0.02640 0.02645 0.02655 Eigenvalues --- 0.02659 0.02673 0.02691 0.02695 0.02712 Eigenvalues --- 0.02720 0.02730 0.02737 0.02741 0.02751 Eigenvalues --- 0.02760 0.02766 0.02769 0.02776 0.02782 Eigenvalues --- 0.02791 0.02793 0.02796 0.02798 0.02799 Eigenvalues --- 0.02806 0.02815 0.02817 0.02818 0.02821 Eigenvalues --- 0.02826 0.02833 0.02836 0.02839 0.02844 Eigenvalues --- 0.02844 0.02850 0.02859 0.02859 0.02861 Eigenvalues --- 0.02861 0.02863 0.02864 0.02865 0.02867 Eigenvalues --- 0.02867 0.02867 0.02871 0.02872 0.02873 Eigenvalues --- 0.02874 0.02876 0.02878 0.02879 0.02880 Eigenvalues --- 0.02885 0.02886 0.02887 0.02890 0.02908 Eigenvalues --- 0.02926 0.02962 0.03085 0.03630 0.14543 Eigenvalues --- 0.15881 0.15997 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16004 0.16007 0.16024 0.16064 0.21271 Eigenvalues --- 0.21944 0.21995 0.22000 0.22000 0.22000 Eigenvalues --- 0.22000 0.22000 0.22000 0.22000 0.22001 Eigenvalues --- 0.22005 0.22024 0.23449 0.23477 0.23480 Eigenvalues --- 0.23486 0.23549 0.24140 0.24833 0.24958 Eigenvalues --- 0.24968 0.24985 0.24991 0.24996 0.24998 Eigenvalues --- 0.24999 0.25000 0.25003 0.25788 0.26231 Eigenvalues --- 0.32901 0.33126 0.33148 0.33159 0.33180 Eigenvalues --- 0.33212 0.33216 0.33232 0.33243 0.33256 Eigenvalues --- 0.33261 0.33263 0.33267 0.33270 0.33273 Eigenvalues --- 0.33275 0.33280 0.33283 0.33287 0.33291 Eigenvalues --- 0.33296 0.33307 0.33334 0.33339 0.33377 Eigenvalues --- 0.33452 0.33488 0.33701 0.33798 0.34742 Eigenvalues --- 0.39616 0.44227 0.48172 0.48985 0.49248 Eigenvalues --- 0.49754 0.50034 0.50111 0.50121 0.50143 Eigenvalues --- 0.50229 0.50286 0.50322 0.50364 0.50407 Eigenvalues --- 0.50435 0.50678 0.51334 0.52420 0.53030 Eigenvalues --- 0.53399 0.53816 0.54449 0.54480 0.54577 Eigenvalues --- 0.55120 0.55341 0.55453 0.55464 0.55858 Eigenvalues --- 0.56135 0.56247 0.56298 0.56312 0.56396 Eigenvalues --- 0.56456 0.56530 0.56673 0.56715 0.56740 Eigenvalues --- 0.56781 0.56847 0.56942 0.57115 0.57173 Eigenvalues --- 0.57204 0.57629 0.57757 0.58034 0.67781 RFO step: Lambda=-7.90022062D-04 EMin= 5.89711574D-03 Quartic linear search produced a step of 0.23210. Iteration 1 RMS(Cart)= 0.07044718 RMS(Int)= 0.00070571 Iteration 2 RMS(Cart)= 0.00148805 RMS(Int)= 0.00005567 Iteration 3 RMS(Cart)= 0.00000051 RMS(Int)= 0.00005567 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65838 0.00144 0.00037 0.00375 0.00415 2.66253 R2 2.66703 0.00067 -0.00080 0.00117 0.00037 2.66739 R3 2.84024 -0.00055 -0.00039 -0.00199 -0.00238 2.83786 R4 2.67384 -0.00032 -0.00046 -0.00395 -0.00437 2.66947 R5 2.83589 0.00071 -0.00104 -0.00010 -0.00113 2.83475 R6 2.66914 -0.00054 0.00099 -0.00108 -0.00010 2.66904 R7 2.83450 -0.00046 -0.00132 -0.00214 -0.00346 2.83104 R8 2.66499 0.00071 0.00006 0.00152 0.00154 2.66653 R9 2.83837 -0.00019 -0.00158 -0.00117 -0.00275 2.83562 R10 2.65941 0.00231 -0.00011 0.00592 0.00577 2.66518 R11 2.83631 0.00063 -0.00147 0.00047 -0.00100 2.83531 R12 2.83878 -0.00031 -0.00173 -0.00156 -0.00329 2.83549 R13 2.64732 0.00045 0.00010 0.00063 0.00073 2.64805 R14 2.64660 0.00052 0.00017 0.00094 0.00111 2.64771 R15 2.63605 0.00019 0.00018 0.00019 0.00037 2.63642 R16 2.05370 -0.00013 -0.00035 -0.00004 -0.00039 2.05331 R17 2.63697 0.00018 0.00057 0.00000 0.00057 2.63754 R18 2.05347 0.00022 -0.00090 0.00102 0.00011 2.05359 R19 2.63654 0.00024 0.00061 0.00018 0.00079 2.63733 R20 2.05379 0.00003 -0.00077 0.00037 -0.00041 2.05338 R21 2.63624 0.00024 0.00002 0.00023 0.00024 2.63648 R22 2.05354 0.00020 -0.00088 0.00092 0.00005 2.05359 R23 2.05428 -0.00025 -0.00012 -0.00065 -0.00077 2.05351 R24 2.64635 0.00053 0.00028 0.00088 0.00116 2.64752 R25 2.64860 0.00006 0.00044 -0.00012 0.00032 2.64892 R26 2.63695 0.00003 0.00021 -0.00017 0.00004 2.63698 R27 2.05356 0.00003 -0.00052 0.00034 -0.00018 2.05338 R28 2.63593 0.00040 0.00029 0.00049 0.00078 2.63671 R29 2.05356 0.00018 -0.00082 0.00087 0.00005 2.05361 R30 2.63697 0.00027 0.00049 0.00024 0.00073 2.63770 R31 2.05366 0.00006 -0.00072 0.00046 -0.00026 2.05340 R32 2.63561 0.00029 -0.00002 0.00032 0.00029 2.63591 R33 2.05378 0.00015 -0.00086 0.00076 -0.00010 2.05368 R34 2.05332 0.00016 -0.00082 0.00079 -0.00003 2.05329 R35 2.64744 0.00040 0.00034 0.00064 0.00098 2.64842 R36 2.64791 0.00029 -0.00001 0.00044 0.00043 2.64834 R37 2.63602 0.00018 -0.00011 0.00013 0.00002 2.63604 R38 2.05410 -0.00020 0.00006 -0.00038 -0.00033 2.05378 R39 2.63684 0.00027 0.00067 0.00022 0.00089 2.63773 R40 2.05357 0.00020 -0.00086 0.00092 0.00006 2.05363 R41 2.63665 0.00028 0.00044 0.00021 0.00065 2.63729 R42 2.05377 0.00003 -0.00078 0.00037 -0.00041 2.05336 R43 2.63613 0.00018 0.00026 0.00012 0.00038 2.63651 R44 2.05344 0.00022 -0.00087 0.00099 0.00012 2.05357 R45 2.05347 0.00002 -0.00051 0.00031 -0.00020 2.05326 R46 2.65107 -0.00005 -0.00024 -0.00033 -0.00057 2.65050 R47 2.64782 0.00050 -0.00027 0.00081 0.00054 2.64836 R48 2.63456 0.00037 -0.00002 0.00059 0.00056 2.63512 R49 2.05268 0.00001 -0.00040 0.00034 -0.00005 2.05263 R50 2.63715 0.00032 0.00082 0.00026 0.00108 2.63823 R51 2.05352 0.00020 -0.00087 0.00093 0.00006 2.05358 R52 2.63651 0.00029 0.00042 0.00027 0.00069 2.63720 R53 2.05384 0.00001 -0.00076 0.00029 -0.00048 2.05336 R54 2.63556 0.00030 0.00046 0.00041 0.00087 2.63643 R55 2.05337 0.00024 -0.00089 0.00106 0.00017 2.05355 R56 2.05209 0.00020 -0.00030 0.00086 0.00056 2.05265 R57 2.65288 0.00060 -0.00013 0.00025 0.00012 2.65300 R58 2.64173 0.00148 -0.00015 0.00340 0.00325 2.64498 R59 2.63471 -0.00013 0.00068 -0.00046 0.00022 2.63493 R60 2.05423 -0.00062 -0.00122 0.00005 -0.00117 2.05306 R61 2.63818 0.00036 0.00042 0.00025 0.00067 2.63886 R62 2.05343 0.00021 -0.00096 0.00095 -0.00000 2.05342 R63 2.63614 -0.00003 0.00093 -0.00019 0.00074 2.63688 R64 2.05405 -0.00003 -0.00073 0.00016 -0.00057 2.05348 R65 2.63783 -0.00006 0.00018 -0.00027 -0.00009 2.63774 R66 2.05304 0.00034 -0.00101 0.00139 0.00038 2.05342 R67 2.05136 0.00072 0.00007 0.00138 0.00146 2.05282 R68 2.64708 0.00052 -0.00013 0.00087 0.00075 2.64783 R69 2.64580 0.00087 0.00031 0.00147 0.00178 2.64758 R70 2.63616 0.00023 -0.00010 0.00013 0.00003 2.63619 R71 2.05384 0.00006 -0.00094 0.00043 -0.00051 2.05333 R72 2.63647 0.00047 0.00046 0.00062 0.00108 2.63755 R73 2.05373 0.00017 -0.00087 0.00082 -0.00005 2.05368 R74 2.63633 0.00036 0.00045 0.00034 0.00079 2.63712 R75 2.05372 0.00005 -0.00073 0.00041 -0.00033 2.05339 R76 2.63672 0.00009 0.00023 0.00004 0.00027 2.63699 R77 2.05357 0.00017 -0.00083 0.00083 0.00000 2.05357 R78 2.05348 -0.00002 -0.00050 0.00028 -0.00023 2.05325 A1 2.09624 0.00015 0.00091 -0.00072 0.00015 2.09639 A2 2.10639 -0.00340 -0.00125 -0.00820 -0.00952 2.09687 A3 2.08056 0.00325 0.00035 0.00893 0.00920 2.08976 A4 2.09694 -0.00047 0.00069 -0.00097 -0.00073 2.09621 A5 2.09994 -0.00326 -0.00373 0.00214 -0.00214 2.09780 A6 2.08275 0.00382 0.00475 0.00146 0.00569 2.08844 A7 2.08704 0.00099 -0.00165 0.00456 0.00290 2.08994 A8 2.10255 -0.00054 0.00590 -0.00918 -0.00335 2.09920 A9 2.09357 -0.00045 -0.00411 0.00463 0.00046 2.09404 A10 2.09615 0.00010 0.00090 -0.00099 -0.00015 2.09599 A11 2.09990 -0.00071 -0.00046 -0.00121 -0.00166 2.09824 A12 2.08617 0.00060 -0.00025 0.00232 0.00207 2.08824 A13 2.09696 -0.00043 0.00031 -0.00163 -0.00148 2.09548 A14 2.09983 -0.00082 0.00029 -0.00525 -0.00499 2.09484 A15 2.08633 0.00125 -0.00061 0.00671 0.00607 2.09240 A16 2.09246 -0.00030 -0.00098 0.00067 -0.00038 2.09208 A17 2.09499 0.00068 0.00119 -0.00112 0.00008 2.09507 A18 2.09573 -0.00038 -0.00020 0.00045 0.00026 2.09599 A19 2.10747 0.00067 0.00092 0.00220 0.00312 2.11059 A20 2.10712 -0.00047 -0.00124 -0.00105 -0.00230 2.10482 A21 2.06859 -0.00021 0.00032 -0.00114 -0.00082 2.06777 A22 2.10878 0.00002 -0.00024 0.00042 0.00017 2.10895 A23 2.08457 -0.00021 0.00035 -0.00127 -0.00094 2.08363 A24 2.08983 0.00018 -0.00009 0.00088 0.00077 2.09060 A25 2.09631 0.00019 0.00019 0.00069 0.00088 2.09720 A26 2.09087 -0.00020 -0.00079 -0.00090 -0.00169 2.08918 A27 2.09600 0.00002 0.00060 0.00021 0.00081 2.09681 A28 2.08741 -0.00016 -0.00027 -0.00094 -0.00121 2.08620 A29 2.09793 0.00008 0.00018 0.00041 0.00059 2.09852 A30 2.09785 0.00009 0.00009 0.00053 0.00062 2.09847 A31 2.09657 0.00013 0.00008 0.00059 0.00067 2.09724 A32 2.09597 0.00005 0.00060 0.00031 0.00091 2.09688 A33 2.09064 -0.00019 -0.00067 -0.00090 -0.00158 2.08906 A34 2.10869 0.00003 -0.00008 0.00039 0.00031 2.10900 A35 2.08459 -0.00024 0.00001 -0.00134 -0.00133 2.08326 A36 2.08990 0.00021 0.00007 0.00096 0.00102 2.09092 A37 2.10385 -0.00046 -0.00125 -0.00195 -0.00320 2.10065 A38 2.11164 0.00044 0.00161 0.00206 0.00367 2.11530 A39 2.06766 0.00002 -0.00037 -0.00006 -0.00043 2.06723 A40 2.10916 -0.00007 0.00025 -0.00021 0.00004 2.10920 A41 2.08319 -0.00009 -0.00001 -0.00052 -0.00053 2.08266 A42 2.09083 0.00016 -0.00024 0.00073 0.00049 2.09132 A43 2.09683 0.00009 0.00005 0.00039 0.00044 2.09727 A44 2.08978 -0.00010 -0.00054 -0.00049 -0.00103 2.08874 A45 2.09658 0.00001 0.00050 0.00010 0.00059 2.09717 A46 2.08687 -0.00008 -0.00025 -0.00036 -0.00061 2.08626 A47 2.09844 0.00003 0.00017 0.00009 0.00026 2.09870 A48 2.09787 0.00006 0.00008 0.00027 0.00035 2.09822 A49 2.09693 0.00003 0.00012 0.00012 0.00024 2.09717 A50 2.09612 0.00004 0.00022 0.00021 0.00043 2.09655 A51 2.09014 -0.00007 -0.00034 -0.00033 -0.00067 2.08946 A52 2.10892 0.00001 0.00020 0.00012 0.00032 2.10924 A53 2.08464 -0.00019 -0.00006 -0.00114 -0.00120 2.08344 A54 2.08962 0.00018 -0.00013 0.00101 0.00088 2.09050 A55 2.11853 0.00005 -0.00192 -0.00014 -0.00206 2.11648 A56 2.09747 -0.00012 0.00187 0.00020 0.00207 2.09954 A57 2.06718 0.00007 0.00005 -0.00007 -0.00002 2.06716 A58 2.10961 -0.00012 0.00011 -0.00023 -0.00012 2.10949 A59 2.08494 -0.00014 -0.00025 -0.00093 -0.00118 2.08376 A60 2.08863 0.00025 0.00014 0.00117 0.00131 2.08993 A61 2.09655 0.00013 0.00006 0.00055 0.00061 2.09715 A62 2.09055 -0.00017 -0.00059 -0.00083 -0.00142 2.08913 A63 2.09609 0.00005 0.00053 0.00028 0.00082 2.09690 A64 2.08697 -0.00011 -0.00035 -0.00060 -0.00095 2.08602 A65 2.09790 0.00007 0.00010 0.00038 0.00047 2.09837 A66 2.09832 0.00005 0.00025 0.00023 0.00048 2.09880 A67 2.09675 0.00012 0.00023 0.00054 0.00077 2.09752 A68 2.09609 0.00005 0.00058 0.00034 0.00092 2.09701 A69 2.09034 -0.00017 -0.00081 -0.00088 -0.00169 2.08865 A70 2.10930 -0.00009 -0.00010 -0.00017 -0.00027 2.10902 A71 2.08379 -0.00022 0.00031 -0.00116 -0.00086 2.08292 A72 2.09006 0.00031 -0.00019 0.00137 0.00117 2.09123 A73 2.10177 0.00086 0.00295 0.00386 0.00681 2.10858 A74 2.11747 -0.00124 -0.00374 -0.00539 -0.00914 2.10833 A75 2.06395 0.00038 0.00079 0.00153 0.00232 2.06626 A76 2.11112 -0.00023 -0.00045 -0.00098 -0.00143 2.10969 A77 2.08499 -0.00029 0.00063 -0.00176 -0.00113 2.08386 A78 2.08708 0.00051 -0.00019 0.00275 0.00256 2.08964 A79 2.09706 0.00008 0.00029 0.00026 0.00054 2.09761 A80 2.08937 -0.00009 -0.00089 -0.00023 -0.00112 2.08826 A81 2.09675 0.00001 0.00060 -0.00003 0.00057 2.09732 A82 2.08559 -0.00000 -0.00035 0.00012 -0.00023 2.08536 A83 2.09900 -0.00001 0.00011 -0.00018 -0.00007 2.09893 A84 2.09859 0.00002 0.00023 0.00007 0.00030 2.09889 A85 2.09771 0.00007 0.00007 0.00035 0.00042 2.09813 A86 2.09644 0.00007 0.00078 0.00030 0.00108 2.09752 A87 2.08903 -0.00014 -0.00085 -0.00065 -0.00150 2.08753 A88 2.11090 -0.00030 -0.00035 -0.00125 -0.00160 2.10930 A89 2.08658 -0.00028 0.00009 -0.00183 -0.00174 2.08484 A90 2.08570 0.00058 0.00026 0.00308 0.00334 2.08904 A91 2.06289 0.00641 0.00686 0.01811 0.02497 2.08786 A92 2.15297 -0.00614 -0.00738 -0.01762 -0.02500 2.12797 A93 2.06731 -0.00027 0.00051 -0.00046 0.00004 2.06735 A94 2.11136 -0.00031 -0.00012 -0.00105 -0.00120 2.11016 A95 2.07699 0.00061 -0.00003 0.00278 0.00273 2.07972 A96 2.09459 -0.00029 0.00010 -0.00144 -0.00136 2.09323 A97 2.09333 0.00063 -0.00011 0.00240 0.00228 2.09560 A98 2.09558 -0.00080 -0.00004 -0.00426 -0.00429 2.09129 A99 2.09425 0.00016 0.00014 0.00189 0.00203 2.09629 A100 2.08800 -0.00023 -0.00006 -0.00144 -0.00152 2.08649 A101 2.09724 0.00021 0.00008 0.00126 0.00133 2.09857 A102 2.09794 0.00002 0.00000 0.00018 0.00018 2.09812 A103 2.09792 0.00014 -0.00005 0.00076 0.00070 2.09862 A104 2.09379 0.00035 0.00018 0.00212 0.00230 2.09610 A105 2.09146 -0.00050 -0.00013 -0.00286 -0.00299 2.08847 A106 2.10835 0.00004 -0.00007 -0.00010 -0.00021 2.10815 A107 2.09008 -0.00060 -0.00078 -0.00167 -0.00246 2.08762 A108 2.08475 0.00056 0.00090 0.00178 0.00267 2.08742 A109 2.11294 -0.00006 0.00319 0.00048 0.00365 2.11659 A110 2.10127 0.00019 -0.00318 0.00018 -0.00303 2.09824 A111 2.06884 -0.00012 0.00004 -0.00052 -0.00050 2.06834 A112 2.10862 -0.00002 -0.00013 0.00003 -0.00009 2.10853 A113 2.08532 -0.00023 0.00057 -0.00129 -0.00072 2.08460 A114 2.08924 0.00026 -0.00045 0.00127 0.00082 2.09005 A115 2.09654 0.00011 0.00037 0.00048 0.00086 2.09740 A116 2.09001 -0.00009 -0.00070 -0.00036 -0.00106 2.08895 A117 2.09663 -0.00002 0.00033 -0.00012 0.00020 2.09683 A118 2.08709 -0.00006 -0.00029 -0.00042 -0.00072 2.08637 A119 2.09811 0.00001 0.00021 0.00008 0.00029 2.09839 A120 2.09799 0.00005 0.00009 0.00035 0.00044 2.09842 A121 2.09685 0.00010 -0.00015 0.00033 0.00018 2.09702 A122 2.09620 0.00003 0.00053 0.00021 0.00074 2.09694 A123 2.09014 -0.00012 -0.00038 -0.00054 -0.00092 2.08922 A124 2.10839 -0.00000 0.00016 0.00015 0.00031 2.10871 A125 2.08369 -0.00014 -0.00003 -0.00079 -0.00083 2.08286 A126 2.09110 0.00014 -0.00012 0.00064 0.00051 2.09161 D1 -0.02515 0.00094 -0.01815 0.02783 0.00961 -0.01554 D2 -3.07546 -0.00038 -0.03444 -0.00576 -0.03997 -3.11543 D3 3.11671 0.00023 -0.02042 0.00972 -0.01068 3.10602 D4 0.06641 -0.00109 -0.03671 -0.02387 -0.06027 0.00613 D5 -0.00357 -0.00019 0.00608 -0.00746 -0.00136 -0.00493 D6 3.13430 -0.00034 0.00240 -0.01058 -0.00819 3.12611 D7 3.13776 0.00051 0.00831 0.01038 0.01885 -3.12658 D8 -0.00755 0.00036 0.00463 0.00726 0.01202 0.00447 D9 1.60800 0.00029 0.02995 0.02261 0.05257 1.66057 D10 -1.55141 0.00074 0.03230 0.03155 0.06386 -1.48755 D11 -1.53333 -0.00042 0.02770 0.00467 0.03235 -1.50098 D12 1.59045 0.00003 0.03005 0.01360 0.04364 1.63408 D13 0.03547 -0.00095 0.01568 -0.02709 -0.01144 0.02403 D14 -3.11203 -0.00131 0.02291 -0.02527 -0.00235 -3.11438 D15 3.08667 -0.00001 0.03104 0.00621 0.03747 3.12414 D16 -0.06083 -0.00037 0.03827 0.00803 0.04656 -0.01426 D17 1.83065 0.00018 -0.02027 0.02780 0.00756 1.83820 D18 -1.31766 0.00071 -0.02324 0.03349 0.01028 -1.30739 D19 -1.22040 -0.00091 -0.03607 -0.00538 -0.04148 -1.26187 D20 1.91448 -0.00039 -0.03904 0.00030 -0.03876 1.87572 D21 -0.01724 0.00024 -0.00114 0.00622 0.00511 -0.01213 D22 3.07683 0.00021 0.00273 0.00920 0.01192 3.08876 D23 3.13023 0.00060 -0.00855 0.00446 -0.00394 3.12629 D24 -0.05888 0.00056 -0.00468 0.00744 0.00287 -0.05601 D25 -1.17911 -0.00007 -0.03085 -0.01067 -0.04151 -1.22062 D26 1.96219 0.00002 -0.03174 -0.01469 -0.04643 1.91576 D27 1.95655 -0.00042 -0.02354 -0.00884 -0.03239 1.92416 D28 -1.18533 -0.00033 -0.02443 -0.01287 -0.03730 -1.22264 D29 -0.01135 0.00047 -0.01091 0.01399 0.00306 -0.00829 D30 3.11783 -0.00002 -0.01526 -0.00204 -0.01725 3.10058 D31 -3.10580 0.00055 -0.01474 0.01113 -0.00361 -3.10941 D32 0.02338 0.00005 -0.01909 -0.00490 -0.02392 -0.00054 D33 1.77384 0.00052 -0.01288 0.01833 0.00547 1.77930 D34 -1.37056 0.00050 -0.01227 0.01618 0.00393 -1.36663 D35 -1.41501 0.00047 -0.00899 0.02120 0.01219 -1.40282 D36 1.72378 0.00044 -0.00838 0.01905 0.01065 1.73443 D37 0.02182 -0.00052 0.00848 -0.01346 -0.00499 0.01683 D38 -3.11605 -0.00037 0.01217 -0.01033 0.00184 -3.11421 D39 -3.10745 -0.00001 0.01280 0.00253 0.01537 -3.09208 D40 0.03786 0.00013 0.01649 0.00565 0.02220 0.06006 D41 -1.59258 0.00057 0.01076 0.02251 0.03328 -1.55930 D42 1.55807 0.00046 0.01117 0.01673 0.02790 1.58597 D43 1.53667 0.00007 0.00643 0.00652 0.01295 1.54963 D44 -1.59586 -0.00004 0.00684 0.00074 0.00757 -1.58829 D45 1.46562 0.00060 0.02166 0.02144 0.04312 1.50874 D46 -1.67202 0.00044 0.02186 0.01923 0.04111 -1.63091 D47 -1.67970 0.00045 0.01798 0.01831 0.03627 -1.64343 D48 1.46585 0.00029 0.01818 0.01610 0.03426 1.50011 D49 -3.13762 -0.00017 0.00110 -0.00437 -0.00328 -3.14090 D50 -0.00004 0.00003 0.00309 0.00284 0.00593 0.00590 D51 0.00009 -0.00001 0.00090 -0.00221 -0.00131 -0.00121 D52 3.13768 0.00019 0.00290 0.00500 0.00790 -3.13760 D53 3.13488 0.00015 -0.00109 0.00434 0.00324 3.13813 D54 -0.00940 0.00027 -0.00044 0.00839 0.00794 -0.00145 D55 -0.00284 -0.00000 -0.00090 0.00217 0.00127 -0.00157 D56 3.13607 0.00011 -0.00025 0.00623 0.00597 -3.14115 D57 0.00201 0.00003 -0.00019 0.00124 0.00105 0.00306 D58 -3.13838 0.00000 0.00052 0.00051 0.00103 -3.13735 D59 -3.13556 -0.00017 -0.00220 -0.00600 -0.00820 3.13943 D60 0.00723 -0.00019 -0.00148 -0.00673 -0.00822 -0.00099 D61 -0.00139 -0.00003 -0.00054 -0.00017 -0.00071 -0.00210 D62 3.14124 -0.00004 0.00004 -0.00116 -0.00112 3.14012 D63 3.13900 -0.00001 -0.00126 0.00056 -0.00069 3.13831 D64 -0.00155 -0.00001 -0.00068 -0.00042 -0.00110 -0.00265 D65 -0.00133 0.00002 0.00055 0.00012 0.00067 -0.00066 D66 3.13992 0.00003 0.00002 -0.00007 -0.00005 3.13987 D67 3.13922 0.00002 -0.00003 0.00111 0.00108 3.14030 D68 -0.00271 0.00003 -0.00056 0.00092 0.00036 -0.00235 D69 0.00348 0.00000 0.00018 -0.00115 -0.00097 0.00252 D70 -3.13541 -0.00011 -0.00046 -0.00521 -0.00568 -3.14110 D71 -3.13777 -0.00001 0.00071 -0.00096 -0.00025 -3.13802 D72 0.00652 -0.00012 0.00006 -0.00502 -0.00496 0.00155 D73 -3.13609 -0.00006 -0.00031 -0.00269 -0.00299 -3.13908 D74 0.00784 -0.00006 0.00092 -0.00293 -0.00201 0.00583 D75 -0.00333 0.00005 -0.00070 0.00296 0.00227 -0.00107 D76 3.14059 0.00005 0.00053 0.00272 0.00325 -3.13934 D77 3.13491 0.00006 0.00047 0.00308 0.00356 3.13847 D78 -0.00362 0.00006 -0.00021 0.00318 0.00297 -0.00066 D79 0.00220 -0.00005 0.00087 -0.00257 -0.00171 0.00049 D80 -3.13634 -0.00004 0.00019 -0.00248 -0.00230 -3.13864 D81 0.00223 -0.00003 0.00022 -0.00149 -0.00127 0.00096 D82 -3.13909 -0.00004 0.00041 -0.00157 -0.00117 -3.14026 D83 3.14148 -0.00002 -0.00102 -0.00125 -0.00227 3.13922 D84 0.00016 -0.00003 -0.00083 -0.00133 -0.00216 -0.00199 D85 0.00007 -0.00001 0.00011 -0.00043 -0.00032 -0.00025 D86 3.14067 0.00001 0.00013 0.00054 0.00067 3.14135 D87 3.14139 0.00000 -0.00008 -0.00035 -0.00043 3.14096 D88 -0.00119 0.00002 -0.00006 0.00062 0.00057 -0.00063 D89 -0.00119 0.00001 0.00006 0.00081 0.00087 -0.00031 D90 3.13946 0.00002 0.00020 0.00130 0.00150 3.14095 D91 3.14139 -0.00000 0.00004 -0.00016 -0.00012 3.14127 D92 -0.00115 0.00001 0.00018 0.00033 0.00050 -0.00065 D93 0.00003 0.00002 -0.00056 0.00071 0.00016 0.00019 D94 3.13856 0.00001 0.00013 0.00062 0.00075 3.13931 D95 -3.14061 0.00001 -0.00070 0.00023 -0.00047 -3.14108 D96 -0.00208 -0.00000 -0.00001 0.00013 0.00012 -0.00196 D97 -3.13769 -0.00013 0.00127 -0.00556 -0.00429 3.14121 D98 0.00741 -0.00018 0.00104 -0.00701 -0.00597 0.00144 D99 0.00666 -0.00010 0.00066 -0.00345 -0.00278 0.00388 D100 -3.13143 -0.00015 0.00043 -0.00490 -0.00446 -3.13590 D101 3.14071 0.00012 -0.00142 0.00485 0.00343 -3.13905 D102 0.00864 -0.00002 -0.00310 -0.00027 -0.00337 0.00527 D103 -0.00360 0.00009 -0.00083 0.00276 0.00193 -0.00167 D104 -3.13568 -0.00005 -0.00252 -0.00235 -0.00486 -3.14054 D105 -0.00497 0.00005 0.00008 0.00197 0.00205 -0.00293 D106 3.13668 0.00006 -0.00062 0.00218 0.00156 3.13824 D107 3.13311 0.00010 0.00030 0.00342 0.00373 3.13684 D108 -0.00842 0.00011 -0.00039 0.00363 0.00324 -0.00518 D109 0.00009 0.00002 -0.00066 0.00027 -0.00039 -0.00030 D110 -3.14001 -0.00002 -0.00036 -0.00087 -0.00123 -3.14124 D111 -3.14156 0.00001 0.00004 0.00006 0.00010 -3.14146 D112 0.00152 -0.00003 0.00033 -0.00107 -0.00074 0.00078 D113 0.00294 -0.00003 0.00049 -0.00094 -0.00045 0.00248 D114 -3.13849 -0.00004 0.00126 -0.00125 0.00001 -3.13848 D115 -3.14015 0.00001 0.00019 0.00019 0.00038 -3.13977 D116 0.00161 -0.00001 0.00096 -0.00012 0.00085 0.00245 D117 -0.00115 -0.00002 0.00026 -0.00060 -0.00034 -0.00149 D118 3.13089 0.00011 0.00196 0.00452 0.00648 3.13737 D119 3.14028 -0.00001 -0.00050 -0.00029 -0.00079 3.13948 D120 -0.01087 0.00012 0.00119 0.00483 0.00602 -0.00485 D121 -3.13701 -0.00001 -0.00147 -0.00322 -0.00471 3.14146 D122 0.00196 0.00006 -0.00147 -0.00140 -0.00290 -0.00094 D123 0.00486 -0.00010 -0.00061 0.00069 0.00009 0.00495 D124 -3.13935 -0.00003 -0.00061 0.00251 0.00190 -3.13745 D125 -3.13883 -0.00005 0.00156 0.00083 0.00236 -3.13648 D126 0.00179 -0.00008 0.00039 0.00046 0.00083 0.00262 D127 0.00248 0.00004 0.00067 -0.00312 -0.00244 0.00003 D128 -3.14009 0.00000 -0.00049 -0.00349 -0.00397 3.13913 D129 -0.00778 0.00008 0.00012 0.00165 0.00176 -0.00602 D130 3.13536 0.00007 -0.00003 0.00151 0.00148 3.13684 D131 3.13643 0.00001 0.00012 -0.00016 -0.00005 3.13639 D132 -0.00361 0.00000 -0.00002 -0.00030 -0.00033 -0.00394 D133 0.00327 -0.00001 0.00032 -0.00159 -0.00127 0.00201 D134 -3.13760 -0.00004 0.00032 -0.00129 -0.00097 -3.13858 D135 -3.13987 0.00000 0.00047 -0.00145 -0.00098 -3.14085 D136 0.00244 -0.00003 0.00046 -0.00115 -0.00069 0.00175 D137 0.00399 -0.00005 -0.00025 -0.00081 -0.00105 0.00294 D138 -3.13770 -0.00007 0.00028 -0.00076 -0.00048 -3.13818 D139 -3.13832 -0.00002 -0.00025 -0.00110 -0.00135 -3.13967 D140 0.00318 -0.00003 0.00029 -0.00106 -0.00077 0.00240 D141 -0.00692 0.00003 -0.00026 0.00321 0.00295 -0.00397 D142 3.13565 0.00007 0.00091 0.00358 0.00448 3.14013 D143 3.13477 0.00005 -0.00079 0.00317 0.00238 3.13715 D144 -0.00585 0.00009 0.00037 0.00354 0.00391 -0.00194 D145 -3.13497 0.00010 -0.00686 -0.00140 -0.00827 3.13995 D146 0.03091 -0.00037 -0.00346 -0.01541 -0.01889 0.01202 D147 0.01301 -0.00037 -0.00406 -0.00673 -0.01079 0.00221 D148 -3.10430 -0.00084 -0.00067 -0.02074 -0.02141 -3.12571 D149 3.14057 -0.00020 0.00780 -0.00071 0.00708 -3.13553 D150 -0.00519 -0.00015 0.01191 0.00250 0.01439 0.00920 D151 -0.00775 0.00035 0.00480 0.00506 0.00986 0.00211 D152 3.12967 0.00040 0.00891 0.00827 0.01717 -3.13635 D153 -0.00577 0.00007 0.00049 0.00150 0.00198 -0.00378 D154 -3.14035 -0.00008 0.00098 -0.00310 -0.00211 3.14073 D155 3.11130 0.00056 -0.00294 0.01570 0.01274 3.12404 D156 -0.02328 0.00041 -0.00245 0.01110 0.00865 -0.01464 D157 -0.00692 0.00024 0.00243 0.00549 0.00792 0.00100 D158 3.13443 0.00014 -0.00139 0.00509 0.00370 3.13813 D159 3.12767 0.00039 0.00194 0.01006 0.01200 3.13967 D160 -0.01417 0.00029 -0.00188 0.00966 0.00778 -0.00639 D161 0.01213 -0.00026 -0.00170 -0.00714 -0.00884 0.00329 D162 -3.13512 -0.00016 -0.00300 -0.00243 -0.00543 -3.14055 D163 -3.12922 -0.00015 0.00212 -0.00674 -0.00462 -3.13384 D164 0.00671 -0.00006 0.00082 -0.00203 -0.00121 0.00550 D165 -0.00472 -0.00005 -0.00198 0.00181 -0.00016 -0.00488 D166 3.14103 -0.00009 -0.00606 -0.00138 -0.00745 3.13357 D167 -3.14066 -0.00014 -0.00068 -0.00291 -0.00357 3.13895 D168 0.00509 -0.00019 -0.00476 -0.00610 -0.01087 -0.00578 D169 3.13248 0.00019 0.00364 0.00269 0.00637 3.13885 D170 -0.00742 0.00018 0.00298 0.00187 0.00488 -0.00254 D171 0.00838 -0.00026 0.00139 -0.00609 -0.00471 0.00367 D172 -3.13152 -0.00027 0.00073 -0.00691 -0.00619 -3.13771 D173 -3.13356 -0.00015 -0.00300 -0.00151 -0.00447 -3.13803 D174 0.01152 -0.00018 -0.00139 -0.00261 -0.00397 0.00755 D175 -0.00934 0.00028 -0.00066 0.00721 0.00655 -0.00279 D176 3.13574 0.00025 0.00095 0.00611 0.00705 -3.14039 D177 -0.00248 0.00007 -0.00126 0.00155 0.00030 -0.00218 D178 3.14135 0.00004 -0.00094 0.00040 -0.00054 3.14081 D179 3.13742 0.00008 -0.00059 0.00236 0.00178 3.13920 D180 -0.00193 0.00004 -0.00028 0.00122 0.00094 -0.00099 D181 -0.00263 0.00009 0.00037 0.00200 0.00237 -0.00027 D182 -3.14140 -0.00001 0.00016 -0.00034 -0.00019 -3.14159 D183 3.13671 0.00012 0.00005 0.00315 0.00321 3.13992 D184 -0.00206 0.00002 -0.00016 0.00081 0.00066 -0.00140 D185 0.00168 -0.00006 0.00035 -0.00089 -0.00054 0.00114 D186 -3.14051 -0.00007 -0.00015 -0.00106 -0.00121 3.14147 D187 3.14045 0.00004 0.00057 0.00145 0.00201 -3.14072 D188 -0.00174 0.00003 0.00006 0.00128 0.00134 -0.00039 D189 0.00441 -0.00013 -0.00021 -0.00379 -0.00399 0.00042 D190 -3.14069 -0.00010 -0.00182 -0.00269 -0.00450 3.13800 D191 -3.13659 -0.00012 0.00030 -0.00363 -0.00333 -3.13992 D192 0.00149 -0.00009 -0.00132 -0.00252 -0.00383 -0.00234 Item Value Threshold Converged? Maximum Force 0.006407 0.000450 NO RMS Force 0.000663 0.000300 NO Maximum Displacement 0.384133 0.001800 NO RMS Displacement 0.070724 0.001200 NO Predicted change in Energy=-4.940576D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C42H30 Framework group C1[X(C42H30)] Deg. of freedom 210 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.390621 1.355783 -0.018467 2 6 0 0.977812 1.020613 -0.032408 3 6 0 1.375710 -0.334494 -0.003010 4 6 0 0.396467 -1.352212 0.010936 5 6 0 -0.973851 -1.015560 0.010351 6 6 0 -1.368728 0.338379 0.005951 7 6 0 -2.825211 0.697366 0.040875 8 6 0 -3.535457 0.941136 -1.142231 9 6 0 -4.889462 1.275584 -1.107433 10 6 0 -5.555923 1.375467 0.114819 11 6 0 -4.858899 1.136039 1.299963 12 6 0 -3.505711 0.798562 1.261443 13 1 0 -2.968824 0.612925 2.187802 14 1 0 -5.367582 1.212613 2.257209 15 1 0 -6.610141 1.637208 0.143428 16 1 0 -5.423334 1.456946 -2.036428 17 1 0 -3.023183 0.863089 -2.097276 18 6 0 -2.012715 -2.097424 -0.028092 19 6 0 -2.484009 -2.583268 -1.254736 20 6 0 -3.452154 -3.587086 -1.302415 21 6 0 -3.966617 -4.121665 -0.120733 22 6 0 -3.505794 -3.645464 1.107744 23 6 0 -2.537475 -2.642447 1.151940 24 1 0 -2.184736 -2.274855 2.111654 25 1 0 -3.900331 -4.054587 2.034028 26 1 0 -4.720703 -4.903208 -0.156301 27 1 0 -3.803241 -3.950717 -2.264431 28 1 0 -2.085561 -2.172455 -2.178413 29 6 0 0.806307 -2.795223 -0.026338 30 6 0 0.803713 -3.582282 1.133266 31 6 0 1.185897 -4.923103 1.088948 32 6 0 1.574904 -5.501798 -0.120231 33 6 0 1.578036 -4.729470 -1.282638 34 6 0 1.197713 -3.387992 -1.234420 35 1 0 1.206090 -2.791063 -2.142260 36 1 0 1.876248 -5.170341 -2.230066 37 1 0 1.872509 -6.546225 -0.156114 38 1 0 1.179798 -5.515095 2.000268 39 1 0 0.497800 -3.139729 2.077577 40 6 0 2.829804 -0.694432 0.017499 41 6 0 3.637166 -0.487388 -1.110573 42 6 0 4.990811 -0.821781 -1.092892 43 6 0 5.564904 -1.364025 0.058392 44 6 0 4.773103 -1.570461 1.188874 45 6 0 3.417731 -1.240484 1.166514 46 1 0 2.809000 -1.405980 2.050774 47 1 0 5.208955 -1.988894 2.092114 48 1 0 6.620200 -1.622435 0.074449 49 1 0 5.596878 -0.656969 -1.979712 50 1 0 3.199260 -0.061449 -2.008713 51 6 0 2.019147 2.100345 -0.024440 52 6 0 2.740983 2.359680 1.151422 53 6 0 3.716151 3.355622 1.188140 54 6 0 3.990378 4.108833 0.044693 55 6 0 3.281682 3.857987 -1.130853 56 6 0 2.302520 2.863721 -1.162867 57 1 0 1.751889 2.682277 -2.081531 58 1 0 3.488477 4.438066 -2.026116 59 1 0 4.747521 4.887843 0.071096 60 1 0 4.263787 3.542054 2.107972 61 1 0 2.540839 1.763997 2.037670 62 6 0 -0.813995 2.796520 -0.003513 63 6 0 -1.131884 3.473541 -1.188364 64 6 0 -1.527239 4.811114 -1.162969 65 6 0 -1.613756 5.494106 0.051160 66 6 0 -1.302460 4.829548 1.238124 67 6 0 -0.906289 3.491841 1.209300 68 1 0 -0.661855 2.980286 2.136188 69 1 0 -1.366358 5.351847 2.188937 70 1 0 -1.921610 6.535984 0.072019 71 1 0 -1.768901 5.318705 -2.093023 72 1 0 -1.069014 2.947787 -2.137195 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0968073 0.0965707 0.0535887 Standard basis: 6-31G(d) (6D, 7F) There are 690 symmetry adapted cartesian basis functions of A symmetry. There are 690 symmetry adapted basis functions of A symmetry. 690 basis functions, 1296 primitive gaussians, 690 cartesian basis functions 141 alpha electrons 141 beta electrons nuclear repulsion energy 4592.9785949217 Hartrees. NAtoms= 72 NActive= 72 NUniq= 72 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 690 RedAO= T EigKep= 1.34D-04 NBF= 690 NBsUse= 690 1.00D-06 EigRej= -1.00D+00 NBFU= 690 Initial guess from the checkpoint file: "/scratch/webmo-5066/610743/Gau-11051.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.988328 0.002317 -0.000193 0.152326 Ang= 17.53 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1618.54759425 A.U. after 12 cycles NFock= 12 Conv=0.47D-08 -V/T= 2.0099 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000321776 0.001449347 -0.001966131 2 6 0.000055227 0.000200978 0.001844083 3 6 0.001219982 -0.000868031 -0.002010008 4 6 -0.000405724 0.000496716 -0.000292467 5 6 -0.000575676 0.000298439 0.000280883 6 6 -0.000347916 -0.000030416 0.001293175 7 6 -0.000014727 0.000471242 -0.000285563 8 6 0.000485375 -0.000005469 -0.000260453 9 6 0.000087826 -0.000309663 0.000096984 10 6 0.000035452 0.000064328 0.000301086 11 6 -0.000092020 0.000305604 -0.000049035 12 6 -0.000150776 -0.000247076 -0.000047665 13 1 -0.000103019 0.000012871 0.000121439 14 1 0.000070993 -0.000177163 -0.000103716 15 1 -0.000012432 -0.000016459 -0.000137777 16 1 -0.000090410 0.000136270 -0.000145198 17 1 0.000015686 0.000033866 0.000099667 18 6 0.000493384 -0.000999120 -0.000562490 19 6 0.000330248 0.000215538 0.000072360 20 6 -0.000197952 -0.000088385 0.000190141 21 6 -0.000146973 -0.000144772 0.000121483 22 6 0.000088628 0.000289036 -0.000090635 23 6 -0.000311938 0.000209977 -0.000197718 24 1 -0.000142403 -0.000098750 0.000024962 25 1 0.000071570 -0.000159853 -0.000034368 26 1 0.000111726 -0.000006271 -0.000078189 27 1 0.000112758 0.000115183 -0.000099737 28 1 -0.000101072 0.000069463 0.000018340 29 6 0.000182234 -0.000072667 0.000449485 30 6 0.000183513 -0.000234764 -0.000429160 31 6 -0.000039984 0.000362574 0.000131820 32 6 -0.000261603 -0.000085877 -0.000150123 33 6 -0.000043636 -0.000231982 -0.000129868 34 6 -0.000018295 0.000120283 0.000497967 35 1 -0.000133707 0.000015612 -0.000012259 36 1 0.000085716 0.000145093 0.000135620 37 1 0.000138045 0.000015185 0.000046311 38 1 0.000144288 -0.000143542 -0.000001378 39 1 -0.000070317 0.000102619 0.000112413 40 6 -0.000432720 0.001504551 0.000501841 41 6 0.000411612 0.000026537 -0.000045239 42 6 0.000150903 -0.000363320 0.000163355 43 6 -0.000082645 0.000073743 -0.000415197 44 6 -0.000160443 0.000112060 -0.000153134 45 6 0.000233928 -0.000243267 0.000601628 46 1 0.000036518 0.000033229 -0.000181762 47 1 0.000111591 -0.000086402 0.000211502 48 1 0.000021981 0.000023281 0.000147819 49 1 -0.000066379 0.000125017 0.000150364 50 1 -0.000030871 -0.000078180 -0.000154397 51 6 -0.000277829 -0.003489133 0.001055135 52 6 0.000050081 0.000960685 0.000339684 53 6 -0.000033240 0.000699631 -0.000327049 54 6 0.000099839 -0.000214266 -0.000390988 55 6 0.000077885 -0.000453986 0.000010624 56 6 -0.000815436 0.000894608 -0.000588306 57 1 0.000441636 -0.000028275 -0.000008972 58 1 -0.000123984 0.000218921 -0.000070323 59 1 0.000036856 0.000099453 0.000261455 60 1 -0.000004909 -0.000244751 0.000073413 61 1 -0.000428489 -0.000164548 -0.000245643 62 6 0.000268751 -0.000688704 0.000201538 63 6 -0.000048350 -0.000005375 -0.000147298 64 6 -0.000069619 -0.000218576 -0.000016564 65 6 0.000193335 0.000021080 0.000085810 66 6 0.000227394 0.000264715 0.000124778 67 6 -0.000720951 -0.000033040 0.000173068 68 1 0.000086491 -0.000033134 0.000052408 69 1 -0.000105025 -0.000148697 -0.000043811 70 1 -0.000110334 0.000014065 -0.000082682 71 1 -0.000117750 0.000135368 -0.000078441 72 1 0.000206328 0.000076743 0.000041109 ------------------------------------------------------------------- Cartesian Forces: Max 0.003489133 RMS 0.000465037 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002600183 RMS 0.000311863 Search for a local minimum. Step number 10 out of a maximum of 406 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 DE= -6.47D-04 DEPred=-4.94D-04 R= 1.31D+00 TightC=F SS= 1.41D+00 RLast= 2.13D-01 DXNew= 4.6767D+00 6.3824D-01 Trust test= 1.31D+00 RLast= 2.13D-01 DXMaxT set to 2.78D+00 ITU= 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00537 0.01725 0.02580 0.02593 0.02606 Eigenvalues --- 0.02615 0.02633 0.02640 0.02645 0.02655 Eigenvalues --- 0.02668 0.02674 0.02689 0.02708 0.02715 Eigenvalues --- 0.02725 0.02731 0.02737 0.02746 0.02760 Eigenvalues --- 0.02765 0.02769 0.02770 0.02779 0.02783 Eigenvalues --- 0.02788 0.02795 0.02797 0.02799 0.02802 Eigenvalues --- 0.02806 0.02816 0.02818 0.02819 0.02825 Eigenvalues --- 0.02826 0.02833 0.02837 0.02839 0.02843 Eigenvalues --- 0.02844 0.02859 0.02859 0.02861 0.02861 Eigenvalues --- 0.02862 0.02863 0.02864 0.02866 0.02867 Eigenvalues --- 0.02867 0.02870 0.02871 0.02872 0.02872 Eigenvalues --- 0.02875 0.02876 0.02878 0.02879 0.02880 Eigenvalues --- 0.02886 0.02886 0.02890 0.02900 0.02918 Eigenvalues --- 0.02928 0.02947 0.03145 0.03615 0.14480 Eigenvalues --- 0.15924 0.15997 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16003 Eigenvalues --- 0.16004 0.16013 0.16025 0.16041 0.21280 Eigenvalues --- 0.21934 0.21994 0.22000 0.22000 0.22000 Eigenvalues --- 0.22000 0.22000 0.22000 0.22001 0.22001 Eigenvalues --- 0.22005 0.22063 0.23141 0.23477 0.23484 Eigenvalues --- 0.23494 0.23518 0.23565 0.24825 0.24958 Eigenvalues --- 0.24987 0.24990 0.24997 0.24998 0.24999 Eigenvalues --- 0.25000 0.25003 0.25039 0.25301 0.27253 Eigenvalues --- 0.32764 0.33124 0.33148 0.33159 0.33174 Eigenvalues --- 0.33210 0.33216 0.33231 0.33243 0.33255 Eigenvalues --- 0.33260 0.33263 0.33266 0.33270 0.33271 Eigenvalues --- 0.33275 0.33279 0.33280 0.33287 0.33290 Eigenvalues --- 0.33296 0.33299 0.33332 0.33339 0.33376 Eigenvalues --- 0.33452 0.33470 0.33699 0.33777 0.34699 Eigenvalues --- 0.39251 0.44648 0.46668 0.48832 0.49591 Eigenvalues --- 0.49772 0.50044 0.50117 0.50125 0.50160 Eigenvalues --- 0.50239 0.50252 0.50294 0.50330 0.50368 Eigenvalues --- 0.50438 0.50633 0.51369 0.52526 0.53033 Eigenvalues --- 0.53455 0.53867 0.54150 0.54570 0.54592 Eigenvalues --- 0.55106 0.55343 0.55452 0.55463 0.55848 Eigenvalues --- 0.56215 0.56249 0.56303 0.56334 0.56418 Eigenvalues --- 0.56477 0.56546 0.56676 0.56715 0.56742 Eigenvalues --- 0.56782 0.56846 0.56949 0.57115 0.57173 Eigenvalues --- 0.57208 0.57747 0.57903 0.58142 0.65547 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 RFO step: Lambda=-4.96419540D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.77606 -0.77606 Iteration 1 RMS(Cart)= 0.04626972 RMS(Int)= 0.00043633 Iteration 2 RMS(Cart)= 0.00078669 RMS(Int)= 0.00004683 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00004683 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66253 0.00096 0.00322 0.00122 0.00450 2.66703 R2 2.66739 -0.00057 0.00029 -0.00264 -0.00234 2.66505 R3 2.83786 0.00002 -0.00185 0.00076 -0.00109 2.83677 R4 2.66947 0.00057 -0.00339 0.00174 -0.00161 2.66786 R5 2.83475 0.00063 -0.00088 0.00116 0.00028 2.83503 R6 2.66904 -0.00049 -0.00007 -0.00110 -0.00119 2.66785 R7 2.83104 0.00097 -0.00268 0.00342 0.00074 2.83178 R8 2.66653 0.00004 0.00120 -0.00107 0.00007 2.66660 R9 2.83562 0.00044 -0.00214 0.00171 -0.00042 2.83520 R10 2.66518 -0.00032 0.00448 -0.00379 0.00064 2.66583 R11 2.83531 0.00067 -0.00078 0.00162 0.00084 2.83615 R12 2.83549 0.00035 -0.00255 0.00154 -0.00101 2.83448 R13 2.64805 0.00007 0.00057 -0.00033 0.00024 2.64829 R14 2.64771 0.00017 0.00086 -0.00008 0.00078 2.64849 R15 2.63642 -0.00001 0.00029 -0.00026 0.00003 2.63645 R16 2.05331 0.00007 -0.00030 0.00039 0.00009 2.05341 R17 2.63754 -0.00014 0.00044 -0.00051 -0.00007 2.63746 R18 2.05359 0.00020 0.00009 0.00033 0.00042 2.05401 R19 2.63733 -0.00012 0.00061 -0.00052 0.00009 2.63742 R20 2.05338 0.00014 -0.00031 0.00039 0.00007 2.05345 R21 2.63648 0.00005 0.00019 -0.00012 0.00007 2.63656 R22 2.05359 0.00020 0.00004 0.00038 0.00042 2.05401 R23 2.05351 0.00007 -0.00060 0.00061 0.00001 2.05352 R24 2.64752 0.00021 0.00090 0.00003 0.00094 2.64845 R25 2.64892 -0.00023 0.00025 -0.00080 -0.00055 2.64837 R26 2.63698 -0.00010 0.00003 -0.00033 -0.00031 2.63668 R27 2.05338 0.00010 -0.00014 0.00022 0.00008 2.05346 R28 2.63671 0.00007 0.00060 -0.00015 0.00046 2.63716 R29 2.05361 0.00018 0.00004 0.00034 0.00038 2.05398 R30 2.63770 -0.00011 0.00057 -0.00055 0.00002 2.63771 R31 2.05340 0.00014 -0.00020 0.00033 0.00012 2.05352 R32 2.63591 0.00012 0.00023 0.00005 0.00028 2.63618 R33 2.05368 0.00018 -0.00008 0.00037 0.00029 2.05396 R34 2.05329 0.00015 -0.00002 0.00029 0.00027 2.05356 R35 2.64842 0.00006 0.00076 -0.00030 0.00046 2.64888 R36 2.64834 0.00012 0.00033 0.00001 0.00034 2.64868 R37 2.63604 0.00008 0.00001 0.00002 0.00003 2.63607 R38 2.05378 -0.00009 -0.00025 -0.00010 -0.00035 2.05342 R39 2.63773 -0.00015 0.00069 -0.00066 0.00003 2.63776 R40 2.05363 0.00019 0.00005 0.00035 0.00039 2.05403 R41 2.63729 -0.00009 0.00050 -0.00047 0.00003 2.63732 R42 2.05336 0.00014 -0.00032 0.00041 0.00009 2.05346 R43 2.63651 -0.00004 0.00030 -0.00033 -0.00004 2.63648 R44 2.05357 0.00019 0.00009 0.00033 0.00043 2.05399 R45 2.05326 0.00008 -0.00016 0.00016 0.00000 2.05326 R46 2.65050 -0.00020 -0.00044 -0.00057 -0.00101 2.64950 R47 2.64836 0.00047 0.00042 0.00082 0.00124 2.64960 R48 2.63512 0.00016 0.00044 0.00004 0.00048 2.63561 R49 2.05263 0.00004 -0.00004 0.00003 -0.00001 2.05261 R50 2.63823 -0.00024 0.00084 -0.00095 -0.00012 2.63811 R51 2.05358 0.00018 0.00005 0.00032 0.00036 2.05394 R52 2.63720 -0.00012 0.00054 -0.00056 -0.00002 2.63718 R53 2.05336 0.00015 -0.00037 0.00048 0.00011 2.05348 R54 2.63643 -0.00007 0.00067 -0.00052 0.00016 2.63659 R55 2.05355 0.00022 0.00013 0.00040 0.00053 2.05408 R56 2.05265 0.00005 0.00043 -0.00025 0.00018 2.05283 R57 2.65300 -0.00062 0.00009 -0.00262 -0.00253 2.65047 R58 2.64498 0.00083 0.00252 0.00087 0.00339 2.64838 R59 2.63493 -0.00003 0.00017 -0.00007 0.00011 2.63504 R60 2.05306 -0.00008 -0.00091 0.00073 -0.00018 2.05288 R61 2.63886 -0.00022 0.00052 -0.00087 -0.00035 2.63851 R62 2.05342 0.00023 -0.00000 0.00049 0.00049 2.05391 R63 2.63688 -0.00028 0.00058 -0.00064 -0.00007 2.63682 R64 2.05348 0.00012 -0.00044 0.00040 -0.00004 2.05344 R65 2.63774 -0.00024 -0.00007 -0.00059 -0.00066 2.63708 R66 2.05342 0.00025 0.00030 0.00041 0.00071 2.05413 R67 2.05282 0.00013 0.00113 -0.00054 0.00060 2.05342 R68 2.64783 0.00011 0.00058 -0.00020 0.00038 2.64822 R69 2.64758 0.00027 0.00138 -0.00017 0.00121 2.64878 R70 2.63619 0.00012 0.00002 0.00009 0.00011 2.63630 R71 2.05333 0.00018 -0.00039 0.00056 0.00017 2.05350 R72 2.63755 -0.00011 0.00084 -0.00072 0.00012 2.63768 R73 2.05368 0.00019 -0.00004 0.00038 0.00034 2.05402 R74 2.63712 -0.00003 0.00061 -0.00040 0.00022 2.63733 R75 2.05339 0.00014 -0.00025 0.00035 0.00010 2.05349 R76 2.63699 -0.00014 0.00021 -0.00051 -0.00030 2.63669 R77 2.05357 0.00018 0.00000 0.00036 0.00036 2.05394 R78 2.05325 0.00008 -0.00018 0.00025 0.00007 2.05332 A1 2.09639 -0.00012 0.00011 -0.00126 -0.00111 2.09527 A2 2.09687 -0.00047 -0.00739 0.00440 -0.00315 2.09371 A3 2.08976 0.00058 0.00714 -0.00320 0.00376 2.09352 A4 2.09621 -0.00058 -0.00057 -0.00144 -0.00226 2.09395 A5 2.09780 -0.00156 -0.00166 -0.00161 -0.00377 2.09403 A6 2.08844 0.00215 0.00442 0.00280 0.00672 2.09516 A7 2.08994 0.00039 0.00225 0.00118 0.00352 2.09346 A8 2.09920 0.00012 -0.00260 0.00011 -0.00254 2.09666 A9 2.09404 -0.00051 0.00036 -0.00127 -0.00097 2.09307 A10 2.09599 -0.00009 -0.00012 -0.00118 -0.00131 2.09468 A11 2.09824 -0.00067 -0.00129 -0.00204 -0.00334 2.09490 A12 2.08824 0.00077 0.00160 0.00324 0.00484 2.09308 A13 2.09548 -0.00003 -0.00115 0.00031 -0.00092 2.09456 A14 2.09484 0.00061 -0.00387 0.00572 0.00181 2.09665 A15 2.09240 -0.00058 0.00471 -0.00571 -0.00104 2.09137 A16 2.09208 0.00044 -0.00030 0.00261 0.00234 2.09442 A17 2.09507 0.00032 0.00006 0.00082 0.00085 2.09592 A18 2.09599 -0.00076 0.00020 -0.00342 -0.00325 2.09274 A19 2.11059 0.00020 0.00242 -0.00057 0.00185 2.11244 A20 2.10482 -0.00019 -0.00178 -0.00040 -0.00219 2.10263 A21 2.06777 -0.00001 -0.00064 0.00097 0.00034 2.06811 A22 2.10895 -0.00004 0.00013 -0.00054 -0.00041 2.10854 A23 2.08363 -0.00007 -0.00073 -0.00015 -0.00089 2.08273 A24 2.09060 0.00010 0.00060 0.00071 0.00129 2.09189 A25 2.09720 0.00003 0.00069 -0.00033 0.00036 2.09755 A26 2.08918 0.00002 -0.00131 0.00076 -0.00055 2.08862 A27 2.09681 -0.00005 0.00063 -0.00043 0.00020 2.09701 A28 2.08620 0.00008 -0.00094 0.00090 -0.00004 2.08616 A29 2.09852 -0.00005 0.00046 -0.00049 -0.00003 2.09849 A30 2.09847 -0.00003 0.00048 -0.00041 0.00007 2.09854 A31 2.09724 0.00001 0.00052 -0.00032 0.00020 2.09745 A32 2.09688 -0.00004 0.00070 -0.00048 0.00023 2.09711 A33 2.08906 0.00003 -0.00122 0.00079 -0.00043 2.08863 A34 2.10900 -0.00007 0.00024 -0.00068 -0.00044 2.10856 A35 2.08326 -0.00006 -0.00103 -0.00003 -0.00107 2.08220 A36 2.09092 0.00013 0.00079 0.00071 0.00150 2.09241 A37 2.10065 -0.00009 -0.00249 0.00039 -0.00210 2.09855 A38 2.11530 -0.00002 0.00284 -0.00133 0.00151 2.11681 A39 2.06723 0.00011 -0.00034 0.00093 0.00059 2.06782 A40 2.10920 -0.00009 0.00003 -0.00054 -0.00051 2.10869 A41 2.08266 -0.00001 -0.00041 0.00002 -0.00040 2.08226 A42 2.09132 0.00011 0.00038 0.00052 0.00091 2.09222 A43 2.09727 -0.00001 0.00034 -0.00021 0.00014 2.09740 A44 2.08874 0.00005 -0.00080 0.00075 -0.00005 2.08869 A45 2.09717 -0.00005 0.00046 -0.00054 -0.00008 2.09709 A46 2.08626 0.00004 -0.00047 0.00046 -0.00002 2.08624 A47 2.09870 -0.00003 0.00020 -0.00029 -0.00009 2.09862 A48 2.09822 -0.00001 0.00027 -0.00017 0.00010 2.09832 A49 2.09717 0.00001 0.00019 -0.00002 0.00017 2.09734 A50 2.09655 -0.00002 0.00033 -0.00022 0.00012 2.09667 A51 2.08946 0.00000 -0.00052 0.00024 -0.00028 2.08918 A52 2.10924 -0.00007 0.00025 -0.00062 -0.00036 2.10887 A53 2.08344 -0.00002 -0.00093 0.00033 -0.00060 2.08284 A54 2.09050 0.00009 0.00068 0.00028 0.00097 2.09147 A55 2.11648 0.00009 -0.00160 0.00012 -0.00148 2.11499 A56 2.09954 -0.00010 0.00161 -0.00063 0.00098 2.10052 A57 2.06716 0.00001 -0.00001 0.00052 0.00051 2.06767 A58 2.10949 -0.00010 -0.00010 -0.00056 -0.00066 2.10883 A59 2.08376 -0.00001 -0.00091 0.00014 -0.00078 2.08299 A60 2.08993 0.00011 0.00101 0.00042 0.00143 2.09137 A61 2.09715 0.00004 0.00047 -0.00009 0.00038 2.09754 A62 2.08913 0.00002 -0.00110 0.00066 -0.00044 2.08869 A63 2.09690 -0.00006 0.00063 -0.00058 0.00006 2.09696 A64 2.08602 0.00008 -0.00074 0.00073 -0.00001 2.08601 A65 2.09837 -0.00003 0.00037 -0.00028 0.00009 2.09846 A66 2.09880 -0.00005 0.00037 -0.00045 -0.00008 2.09872 A67 2.09752 -0.00001 0.00060 -0.00046 0.00013 2.09765 A68 2.09701 -0.00005 0.00071 -0.00057 0.00014 2.09716 A69 2.08865 0.00006 -0.00131 0.00104 -0.00028 2.08838 A70 2.10902 -0.00002 -0.00021 -0.00014 -0.00035 2.10867 A71 2.08292 -0.00009 -0.00067 -0.00026 -0.00093 2.08199 A72 2.09123 0.00011 0.00091 0.00039 0.00129 2.09252 A73 2.10858 0.00004 0.00528 -0.00224 0.00304 2.11162 A74 2.10833 0.00003 -0.00709 0.00288 -0.00422 2.10412 A75 2.06626 -0.00007 0.00180 -0.00062 0.00118 2.06745 A76 2.10969 -0.00004 -0.00111 0.00005 -0.00106 2.10863 A77 2.08386 -0.00015 -0.00088 -0.00063 -0.00151 2.08235 A78 2.08964 0.00019 0.00199 0.00058 0.00257 2.09220 A79 2.09761 0.00005 0.00042 -0.00004 0.00039 2.09799 A80 2.08826 0.00006 -0.00087 0.00089 0.00002 2.08828 A81 2.09732 -0.00011 0.00044 -0.00085 -0.00041 2.09692 A82 2.08536 0.00013 -0.00018 0.00074 0.00056 2.08593 A83 2.09893 -0.00007 -0.00005 -0.00033 -0.00038 2.09855 A84 2.09889 -0.00007 0.00023 -0.00042 -0.00018 2.09870 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0.00287 0.00325 0.00612 -3.13894 D159 3.13967 0.00008 0.00931 -0.00319 0.00613 -3.13739 D160 -0.00639 0.00015 0.00604 0.00233 0.00837 0.00198 D161 0.00329 -0.00004 -0.00686 0.00253 -0.00433 -0.00104 D162 -3.14055 -0.00001 -0.00421 0.00251 -0.00168 3.14095 D163 -3.13384 -0.00011 -0.00359 -0.00298 -0.00657 -3.14041 D164 0.00550 -0.00008 -0.00094 -0.00300 -0.00393 0.00157 D165 -0.00488 -0.00001 -0.00012 0.00045 0.00035 -0.00454 D166 3.13357 0.00008 -0.00578 0.00571 -0.00006 3.13352 D167 3.13895 -0.00005 -0.00277 0.00047 -0.00228 3.13667 D168 -0.00578 0.00005 -0.00843 0.00574 -0.00269 -0.00847 D169 3.13885 0.00005 0.00494 -0.00132 0.00363 -3.14071 D170 -0.00254 0.00008 0.00379 0.00067 0.00447 0.00193 D171 0.00367 -0.00006 -0.00365 0.00129 -0.00237 0.00131 D172 -3.13771 -0.00003 -0.00480 0.00328 -0.00153 -3.13924 D173 -3.13803 -0.00005 -0.00347 0.00040 -0.00305 -3.14109 D174 0.00755 -0.00006 -0.00308 0.00020 -0.00287 0.00468 D175 -0.00279 0.00005 0.00508 -0.00220 0.00288 0.00009 D176 -3.14039 0.00004 0.00547 -0.00240 0.00306 -3.13733 D177 -0.00218 0.00003 0.00023 0.00017 0.00040 -0.00178 D178 3.14081 0.00002 -0.00042 0.00039 -0.00004 3.14077 D179 3.13920 -0.00000 0.00138 -0.00183 -0.00044 3.13876 D180 -0.00099 -0.00001 0.00073 -0.00161 -0.00088 -0.00187 D181 -0.00027 0.00001 0.00184 -0.00075 0.00109 0.00082 D182 -3.14159 0.00001 -0.00014 0.00056 0.00042 -3.14118 D183 3.13992 0.00003 0.00249 -0.00096 0.00153 3.14146 D184 -0.00140 0.00002 0.00051 0.00035 0.00086 -0.00054 D185 0.00114 -0.00002 -0.00042 -0.00016 -0.00058 0.00056 D186 3.14147 -0.00000 -0.00094 0.00103 0.00010 3.14156 D187 -3.14072 -0.00001 0.00156 -0.00146 0.00010 -3.14062 D188 -0.00039 0.00001 0.00104 -0.00027 0.00077 0.00038 D189 0.00042 -0.00001 -0.00310 0.00166 -0.00144 -0.00102 D190 3.13800 0.00000 -0.00349 0.00186 -0.00162 3.13638 D191 -3.13992 -0.00003 -0.00258 0.00047 -0.00211 3.14116 D192 -0.00234 -0.00002 -0.00297 0.00068 -0.00229 -0.00463 Item Value Threshold Converged? Maximum Force 0.002600 0.000450 NO RMS Force 0.000312 0.000300 NO Maximum Displacement 0.228278 0.001800 NO RMS Displacement 0.046258 0.001200 NO Predicted change in Energy=-2.566955D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C42H30 Framework group C1[X(C42H30)] Deg. of freedom 210 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.232692 1.391001 -0.016560 2 6 0 1.323264 0.495177 -0.013343 3 6 0 1.092114 -0.897376 0.008007 4 6 0 -0.230047 -1.392209 0.018750 5 6 0 -1.319480 -0.495367 0.013749 6 6 0 -1.087801 0.896108 0.000237 7 6 0 -2.247144 1.847517 0.024095 8 6 0 -2.813038 2.326812 -1.165025 9 6 0 -3.892473 3.210268 -1.137409 10 6 0 -4.423762 3.631031 0.082685 11 6 0 -3.868771 3.160224 1.273567 12 6 0 -2.790550 2.275289 1.243105 13 1 0 -2.359861 1.914334 2.173204 14 1 0 -4.274192 3.481619 2.229477 15 1 0 -5.263730 4.320038 0.105223 16 1 0 -4.318138 3.569007 -2.070976 17 1 0 -2.407438 1.997915 -2.117941 18 6 0 -2.725656 -1.018410 -0.025940 19 6 0 -3.342668 -1.291587 -1.254303 20 6 0 -4.649775 -1.777014 -1.305380 21 6 0 -5.363271 -1.995896 -0.126182 22 6 0 -4.760023 -1.725766 1.103219 23 6 0 -3.452763 -1.241195 1.151247 24 1 0 -2.989512 -1.029801 2.111260 25 1 0 -5.307122 -1.891819 2.027604 26 1 0 -6.381500 -2.373511 -0.164660 27 1 0 -5.109769 -1.983705 -2.268231 28 1 0 -2.790618 -1.125366 -2.175397 29 6 0 -0.478314 -2.871571 -0.009867 30 6 0 -0.847712 -3.567995 1.149172 31 6 0 -1.078163 -4.943321 1.113854 32 6 0 -0.944832 -5.646614 -0.084467 33 6 0 -0.578809 -4.963951 -1.245384 34 6 0 -0.346921 -3.588731 -1.206927 35 1 0 -0.060000 -3.062410 -2.113146 36 1 0 -0.472493 -5.501210 -2.184245 37 1 0 -1.124275 -6.717959 -0.112989 38 1 0 -1.362422 -5.464837 2.024165 39 1 0 -0.954161 -3.026016 2.084950 40 6 0 2.247516 -1.851535 0.020953 41 6 0 3.045123 -2.034797 -1.117462 42 6 0 4.120025 -2.923344 -1.101245 43 6 0 4.419577 -3.642274 0.057334 44 6 0 3.634450 -3.466782 1.197643 45 6 0 2.556938 -2.580653 1.177911 46 1 0 1.948514 -2.449266 2.068209 47 1 0 3.858457 -4.020603 2.105724 48 1 0 5.257999 -4.333412 0.071078 49 1 0 4.724603 -3.052250 -1.995235 50 1 0 2.820013 -1.474362 -2.020270 51 6 0 2.727384 1.023495 -0.019141 52 6 0 3.518427 0.971049 1.137880 53 6 0 4.824885 1.458377 1.132179 54 6 0 5.365941 2.004262 -0.033477 55 6 0 4.587728 2.063635 -1.190128 56 6 0 3.278901 1.579624 -1.181312 57 1 0 2.675890 1.635834 -2.083511 58 1 0 4.997593 2.486906 -2.103595 59 1 0 6.384769 2.382049 -0.039642 60 1 0 5.420200 1.410390 2.040263 61 1 0 3.103956 0.542622 2.046061 62 6 0 0.478592 2.871574 0.013489 63 6 0 0.442909 3.639396 -1.158275 64 6 0 0.673977 5.014631 -1.118885 65 6 0 0.943089 5.646415 0.096302 66 6 0 0.980186 4.892537 1.270201 67 6 0 0.750349 3.516976 1.227697 68 1 0 0.785107 2.933551 2.143692 69 1 0 1.188836 5.374227 2.221928 70 1 0 1.122791 6.717649 0.127819 71 1 0 0.642616 5.592382 -2.039026 72 1 0 0.231336 3.153955 -2.107181 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0967669 0.0966227 0.0535888 Standard basis: 6-31G(d) (6D, 7F) There are 690 symmetry adapted cartesian basis functions of A symmetry. There are 690 symmetry adapted basis functions of A symmetry. 690 basis functions, 1296 primitive gaussians, 690 cartesian basis functions 141 alpha electrons 141 beta electrons nuclear repulsion energy 4592.9570455940 Hartrees. NAtoms= 72 NActive= 72 NUniq= 72 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 690 RedAO= T EigKep= 1.34D-04 NBF= 690 NBsUse= 690 1.00D-06 EigRej= -1.00D+00 NBFU= 690 Initial guess from the checkpoint file: "/scratch/webmo-5066/610743/Gau-11051.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.975155 0.001945 -0.000733 0.221512 Ang= 25.60 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1618.54794209 A.U. after 12 cycles NFock= 12 Conv=0.56D-08 -V/T= 2.0099 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000150291 -0.000473638 0.000347790 2 6 0.000186380 0.000181094 -0.000123818 3 6 0.000085647 -0.000313006 -0.000894959 4 6 -0.000319861 0.000254512 -0.000536252 5 6 -0.000417410 0.000859012 0.000411805 6 6 0.000206269 -0.000159948 0.000908915 7 6 -0.000069551 -0.000007438 -0.000833274 8 6 0.000570577 -0.000273991 0.000094596 9 6 -0.000010939 -0.000036922 -0.000005201 10 6 0.000011001 0.000054240 0.000331669 11 6 -0.000043934 0.000040098 0.000019064 12 6 -0.000528768 0.000268939 -0.000104398 13 1 0.000023663 -0.000065096 -0.000006577 14 1 0.000019343 -0.000023904 -0.000101079 15 1 0.000008818 -0.000016036 -0.000102771 16 1 -0.000015796 -0.000007411 -0.000098707 17 1 -0.000123584 0.000104080 -0.000008733 18 6 0.000446256 -0.000327809 -0.000238964 19 6 0.000361526 -0.000170106 0.000319122 20 6 -0.000108392 -0.000012937 0.000016313 21 6 -0.000229078 -0.000097513 0.000147709 22 6 0.000118223 0.000182154 -0.000086062 23 6 -0.000417938 0.000162404 -0.000102924 24 1 -0.000007486 -0.000075403 -0.000024499 25 1 0.000044435 -0.000053946 -0.000038079 26 1 0.000074270 -0.000006224 -0.000037856 27 1 0.000078386 0.000005716 -0.000046435 28 1 -0.000011577 0.000053274 0.000006875 29 6 0.000422494 -0.000160251 0.000063509 30 6 0.000041503 0.000177277 -0.000392467 31 6 0.000048011 0.000097767 0.000124764 32 6 -0.000304445 -0.000111330 -0.000111750 33 6 -0.000110016 0.000029098 -0.000089129 34 6 0.000079044 -0.000107502 0.000180956 35 1 -0.000019263 0.000047998 0.000106107 36 1 0.000077947 0.000001477 0.000051355 37 1 0.000107574 0.000004552 0.000019544 38 1 0.000078368 -0.000012368 0.000039697 39 1 0.000055145 -0.000010926 -0.000039073 40 6 -0.000074000 -0.000072417 0.000857719 41 6 0.000040449 -0.000238803 -0.000154668 42 6 0.000072814 -0.000105033 0.000138755 43 6 -0.000041592 0.000190918 -0.000348461 44 6 0.000001483 -0.000180951 -0.000292289 45 6 -0.000019768 0.000359829 0.000483691 46 1 0.000106680 -0.000026867 0.000048792 47 1 -0.000010051 0.000030763 0.000097677 48 1 0.000001376 0.000017027 0.000107851 49 1 -0.000003323 0.000031458 0.000086856 50 1 -0.000079391 0.000129667 0.000021893 51 6 -0.000132928 -0.000486309 0.000042632 52 6 0.000527634 0.000578786 -0.000391954 53 6 -0.000307460 0.000150582 0.000063712 54 6 0.000274990 -0.000366710 -0.000183687 55 6 0.000367206 0.000265755 -0.000181020 56 6 -0.000709060 -0.000100346 0.000024726 57 1 0.000104098 -0.000005045 0.000309160 58 1 -0.000172322 -0.000059754 0.000032149 59 1 -0.000084777 -0.000031107 0.000087533 60 1 -0.000096907 0.000046010 0.000131480 61 1 0.000024653 -0.000047926 0.000157991 62 6 -0.000199798 -0.000181671 -0.000113806 63 6 0.000293377 -0.000233819 -0.000301180 64 6 -0.000095807 -0.000128631 -0.000042347 65 6 0.000270123 0.000104118 0.000134551 66 6 0.000161911 0.000073142 0.000024859 67 6 -0.000302157 0.000324402 0.000143575 68 1 0.000018451 -0.000075511 -0.000022343 69 1 -0.000078281 -0.000027305 -0.000012036 70 1 -0.000077574 -0.000013879 -0.000052451 71 1 -0.000057372 0.000030204 -0.000034355 72 1 0.000020774 0.000049436 -0.000031789 ------------------------------------------------------------------- Cartesian Forces: Max 0.000908915 RMS 0.000233477 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001054799 RMS 0.000171012 Search for a local minimum. Step number 11 out of a maximum of 406 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 DE= -3.48D-04 DEPred=-2.57D-04 R= 1.36D+00 TightC=F SS= 1.41D+00 RLast= 1.90D-01 DXNew= 4.6767D+00 5.7090D-01 Trust test= 1.36D+00 RLast= 1.90D-01 DXMaxT set to 2.78D+00 ITU= 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00428 0.01134 0.02578 0.02594 0.02612 Eigenvalues --- 0.02615 0.02633 0.02644 0.02646 0.02657 Eigenvalues --- 0.02668 0.02681 0.02688 0.02708 0.02723 Eigenvalues --- 0.02728 0.02734 0.02739 0.02748 0.02759 Eigenvalues --- 0.02760 0.02767 0.02771 0.02780 0.02784 Eigenvalues --- 0.02788 0.02794 0.02799 0.02799 0.02802 Eigenvalues --- 0.02807 0.02816 0.02818 0.02820 0.02824 Eigenvalues --- 0.02826 0.02832 0.02837 0.02839 0.02843 Eigenvalues --- 0.02844 0.02859 0.02859 0.02861 0.02861 Eigenvalues --- 0.02863 0.02863 0.02865 0.02866 0.02867 Eigenvalues --- 0.02867 0.02869 0.02871 0.02872 0.02873 Eigenvalues --- 0.02875 0.02876 0.02878 0.02880 0.02884 Eigenvalues --- 0.02886 0.02886 0.02890 0.02899 0.02915 Eigenvalues --- 0.02927 0.02999 0.03216 0.03785 0.14594 Eigenvalues --- 0.15988 0.15994 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16002 Eigenvalues --- 0.16007 0.16019 0.16024 0.16051 0.21286 Eigenvalues --- 0.21992 0.21997 0.22000 0.22000 0.22000 Eigenvalues --- 0.22000 0.22000 0.22000 0.22001 0.22002 Eigenvalues --- 0.22007 0.22081 0.23475 0.23479 0.23488 Eigenvalues --- 0.23503 0.23559 0.24416 0.24766 0.24959 Eigenvalues --- 0.24981 0.24988 0.24996 0.24998 0.25000 Eigenvalues --- 0.25000 0.25003 0.25295 0.26659 0.27698 Eigenvalues --- 0.32812 0.33124 0.33148 0.33160 0.33180 Eigenvalues --- 0.33211 0.33217 0.33231 0.33243 0.33256 Eigenvalues --- 0.33261 0.33263 0.33267 0.33270 0.33273 Eigenvalues --- 0.33275 0.33280 0.33283 0.33287 0.33291 Eigenvalues --- 0.33297 0.33316 0.33338 0.33341 0.33376 Eigenvalues --- 0.33453 0.33492 0.33699 0.33781 0.34711 Eigenvalues --- 0.39905 0.45245 0.47649 0.48961 0.49608 Eigenvalues --- 0.49822 0.50051 0.50122 0.50125 0.50161 Eigenvalues --- 0.50227 0.50277 0.50299 0.50335 0.50372 Eigenvalues --- 0.50438 0.50627 0.51508 0.52557 0.53109 Eigenvalues --- 0.53612 0.53776 0.54072 0.54570 0.54620 Eigenvalues --- 0.55121 0.55347 0.55451 0.55471 0.55848 Eigenvalues --- 0.56240 0.56248 0.56302 0.56346 0.56418 Eigenvalues --- 0.56480 0.56538 0.56689 0.56715 0.56746 Eigenvalues --- 0.56782 0.56844 0.56952 0.57115 0.57173 Eigenvalues --- 0.57214 0.57757 0.58033 0.58240 0.68254 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 RFO step: Lambda=-3.32467660D-04. DidBck=F Rises=F RFO-DIIS coefs: 2.32988 -1.50813 0.17825 Iteration 1 RMS(Cart)= 0.05531455 RMS(Int)= 0.00074446 Iteration 2 RMS(Cart)= 0.00127936 RMS(Int)= 0.00002072 Iteration 3 RMS(Cart)= 0.00000066 RMS(Int)= 0.00002072 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66703 0.00003 0.00524 -0.00237 0.00289 2.66992 R2 2.66505 -0.00013 -0.00318 0.00161 -0.00156 2.66349 R3 2.83677 0.00018 -0.00102 0.00038 -0.00064 2.83613 R4 2.66786 0.00029 -0.00137 0.00016 -0.00120 2.66666 R5 2.83503 0.00021 0.00058 -0.00021 0.00037 2.83540 R6 2.66785 0.00023 -0.00156 0.00134 -0.00023 2.66763 R7 2.83178 0.00105 0.00160 0.00096 0.00256 2.83434 R8 2.66660 -0.00045 -0.00018 -0.00122 -0.00142 2.66518 R9 2.83520 0.00040 -0.00007 0.00023 0.00016 2.83535 R10 2.66583 -0.00019 -0.00017 0.00131 0.00113 2.66696 R11 2.83615 0.00038 0.00129 -0.00001 0.00129 2.83744 R12 2.83448 0.00081 -0.00076 0.00186 0.00110 2.83558 R13 2.64829 -0.00009 0.00019 -0.00026 -0.00007 2.64822 R14 2.64849 -0.00004 0.00084 -0.00040 0.00044 2.64894 R15 2.63645 -0.00001 -0.00003 0.00007 0.00004 2.63649 R16 2.05341 0.00008 0.00019 0.00001 0.00020 2.05361 R17 2.63746 -0.00017 -0.00020 -0.00012 -0.00032 2.63714 R18 2.05401 0.00006 0.00054 -0.00025 0.00029 2.05431 R19 2.63742 -0.00016 -0.00001 -0.00016 -0.00018 2.63724 R20 2.05345 0.00010 0.00017 0.00006 0.00023 2.05368 R21 2.63656 -0.00003 0.00005 -0.00011 -0.00006 2.63650 R22 2.05401 0.00006 0.00055 -0.00027 0.00028 2.05428 R23 2.05352 0.00005 0.00016 -0.00025 -0.00009 2.05343 R24 2.64845 -0.00003 0.00104 -0.00043 0.00061 2.64906 R25 2.64837 -0.00016 -0.00079 0.00008 -0.00071 2.64767 R26 2.63668 -0.00006 -0.00041 0.00005 -0.00036 2.63631 R27 2.05346 0.00005 0.00014 -0.00006 0.00008 2.05354 R28 2.63716 -0.00007 0.00047 -0.00022 0.00025 2.63741 R29 2.05398 0.00006 0.00049 -0.00022 0.00027 2.05426 R30 2.63771 -0.00021 -0.00011 -0.00028 -0.00039 2.63732 R31 2.05352 0.00008 0.00021 -0.00001 0.00020 2.05372 R32 2.63618 0.00006 0.00032 0.00003 0.00034 2.63653 R33 2.05396 0.00007 0.00040 -0.00015 0.00025 2.05422 R34 2.05356 0.00006 0.00037 -0.00015 0.00022 2.05378 R35 2.64888 -0.00010 0.00044 -0.00034 0.00010 2.64898 R36 2.64868 0.00006 0.00037 -0.00005 0.00033 2.64900 R37 2.63607 0.00005 0.00004 0.00005 0.00009 2.63615 R38 2.05342 -0.00000 -0.00041 0.00014 -0.00027 2.05315 R39 2.63776 -0.00020 -0.00012 -0.00017 -0.00029 2.63747 R40 2.05403 0.00006 0.00051 -0.00024 0.00027 2.05430 R41 2.63732 -0.00008 -0.00008 0.00007 -0.00001 2.63732 R42 2.05346 0.00010 0.00020 0.00004 0.00024 2.05370 R43 2.63648 -0.00012 -0.00012 -0.00020 -0.00032 2.63616 R44 2.05399 0.00005 0.00055 -0.00029 0.00025 2.05425 R45 2.05326 0.00003 0.00004 -0.00009 -0.00005 2.05322 R46 2.64950 -0.00002 -0.00124 0.00044 -0.00080 2.64870 R47 2.64960 0.00008 0.00156 -0.00076 0.00080 2.65040 R48 2.63561 0.00003 0.00054 -0.00013 0.00041 2.63601 R49 2.05261 0.00011 -0.00001 0.00041 0.00040 2.05302 R50 2.63811 -0.00031 -0.00035 -0.00025 -0.00059 2.63752 R51 2.05394 0.00006 0.00047 -0.00018 0.00029 2.05424 R52 2.63718 -0.00002 -0.00015 0.00032 0.00017 2.63735 R53 2.05348 0.00011 0.00024 0.00002 0.00025 2.05373 R54 2.63659 -0.00023 0.00005 -0.00048 -0.00042 2.63617 R55 2.05408 0.00003 0.00068 -0.00044 0.00024 2.05432 R56 2.05283 0.00002 0.00014 0.00018 0.00033 2.05316 R57 2.65047 -0.00045 -0.00339 0.00080 -0.00258 2.64789 R58 2.64838 0.00024 0.00394 -0.00089 0.00305 2.65142 R59 2.63504 0.00023 0.00010 0.00064 0.00074 2.63578 R60 2.05288 0.00006 -0.00003 -0.00039 -0.00041 2.05247 R61 2.63851 -0.00040 -0.00058 -0.00046 -0.00104 2.63747 R62 2.05391 0.00008 0.00065 -0.00027 0.00038 2.05430 R63 2.63682 0.00001 -0.00022 0.00050 0.00027 2.63709 R64 2.05344 0.00011 0.00005 0.00012 0.00016 2.05360 R65 2.63708 -0.00024 -0.00086 -0.00024 -0.00111 2.63597 R66 2.05413 0.00003 0.00088 -0.00053 0.00034 2.05448 R67 2.05342 -0.00015 0.00053 -0.00016 0.00038 2.05379 R68 2.64822 -0.00004 0.00038 -0.00018 0.00020 2.64842 R69 2.64878 -0.00010 0.00129 -0.00058 0.00071 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-3.14030 0.00003 0.00118 -0.00105 0.00014 -3.14017 D105 -0.00179 -0.00003 0.00114 -0.00189 -0.00074 -0.00254 D106 3.14010 -0.00001 0.00220 -0.00146 0.00074 3.14084 D107 3.14049 -0.00003 0.00419 -0.00334 0.00085 3.14134 D108 -0.00080 -0.00001 0.00524 -0.00291 0.00233 0.00153 D109 0.00067 0.00001 0.00136 -0.00072 0.00064 0.00131 D110 -3.14145 0.00002 -0.00006 0.00090 0.00084 -3.14061 D111 -3.14123 -0.00002 0.00030 -0.00115 -0.00085 3.14111 D112 -0.00016 -0.00000 -0.00112 0.00047 -0.00065 -0.00081 D113 0.00103 0.00001 -0.00185 0.00166 -0.00019 0.00084 D114 -3.14104 -0.00001 -0.00341 0.00183 -0.00157 3.14057 D115 -3.14004 -0.00001 -0.00043 0.00004 -0.00039 -3.14043 D116 0.00107 -0.00003 -0.00198 0.00022 -0.00177 -0.00069 D117 -0.00164 -0.00000 -0.00014 -0.00002 -0.00016 -0.00180 D118 3.13919 -0.00006 0.00127 -0.00150 -0.00023 3.13895 D119 3.14043 0.00002 0.00140 -0.00019 0.00121 -3.14154 D120 -0.00193 -0.00004 0.00281 -0.00167 0.00114 -0.00079 D121 3.14106 0.00004 0.00031 0.00064 0.00097 -3.14116 D122 0.00116 0.00005 0.00331 0.00008 0.00340 0.00456 D123 0.00208 -0.00000 -0.00383 0.00193 -0.00190 0.00018 D124 -3.13782 0.00001 -0.00083 0.00137 0.00053 -3.13729 D125 -3.13738 -0.00003 -0.00162 -0.00012 -0.00173 -3.13911 D126 0.00213 0.00001 -0.00080 0.00111 0.00032 0.00244 D127 0.00161 0.00001 0.00253 -0.00141 0.00113 0.00274 D128 3.14112 0.00006 0.00336 -0.00018 0.00317 -3.13889 D129 -0.00381 -0.00000 0.00262 -0.00119 0.00143 -0.00238 D130 3.13937 0.00000 0.00310 -0.00117 0.00193 3.14130 D131 3.13608 -0.00002 -0.00040 -0.00063 -0.00102 3.13506 D132 -0.00392 -0.00001 0.00009 -0.00060 -0.00052 -0.00444 D133 0.00181 0.00000 -0.00003 -0.00010 -0.00014 0.00168 D134 -3.13973 0.00000 -0.00136 0.00082 -0.00054 -3.14027 D135 -3.14137 -0.00001 -0.00052 -0.00013 -0.00064 3.14117 D136 0.00027 -0.00000 -0.00184 0.00080 -0.00104 -0.00077 D137 0.00185 0.00001 -0.00125 0.00062 -0.00063 0.00122 D138 -3.14092 -0.00001 -0.00356 0.00152 -0.00204 3.14022 D139 -3.13979 0.00000 0.00008 -0.00031 -0.00023 -3.14002 D140 0.00062 -0.00001 -0.00223 0.00059 -0.00164 -0.00102 D141 -0.00359 -0.00001 -0.00002 0.00015 0.00013 -0.00346 D142 3.14010 -0.00006 -0.00084 -0.00109 -0.00193 3.13817 D143 3.13918 0.00000 0.00227 -0.00075 0.00153 3.14071 D144 -0.00032 -0.00004 0.00145 -0.00198 -0.00053 -0.00085 D145 3.13833 0.00008 -0.00067 0.00258 0.00198 3.14031 D146 -0.00098 0.00010 -0.01392 0.00813 -0.00575 -0.00672 D147 -0.00227 0.00008 -0.00404 0.00164 -0.00240 -0.00467 D148 -3.14158 0.00009 -0.01728 0.00718 -0.01013 3.13148 D149 -3.13447 -0.00008 0.00015 -0.00262 -0.00241 -3.13688 D150 0.01065 -0.00016 -0.00063 -0.00326 -0.00384 0.00681 D151 0.00614 -0.00008 0.00360 -0.00168 0.00191 0.00804 D152 -3.13193 -0.00016 0.00281 -0.00233 0.00048 -3.13145 D153 -0.00322 -0.00001 0.00040 0.00041 0.00082 -0.00240 D154 3.13905 0.00001 -0.00186 0.00139 -0.00046 3.13858 D155 3.13608 -0.00002 0.01374 -0.00517 0.00858 -3.13853 D156 -0.00485 -0.00000 0.01148 -0.00419 0.00730 0.00245 D157 0.00488 -0.00006 0.00374 -0.00242 0.00131 0.00619 D158 -3.13894 0.00000 0.00748 -0.00385 0.00363 -3.13531 D159 -3.13739 -0.00008 0.00601 -0.00341 0.00260 -3.13479 D160 0.00198 -0.00002 0.00975 -0.00484 0.00492 0.00690 D161 -0.00104 0.00006 -0.00418 0.00237 -0.00180 -0.00284 D162 3.14095 0.00003 -0.00127 -0.00041 -0.00167 3.13927 D163 -3.14041 -0.00000 -0.00791 0.00380 -0.00412 3.13866 D164 0.00157 -0.00003 -0.00501 0.00102 -0.00399 -0.00241 D165 -0.00454 0.00001 0.00049 -0.00032 0.00019 -0.00435 D166 3.13352 0.00009 0.00125 0.00034 0.00162 3.13513 D167 3.13667 0.00004 -0.00240 0.00245 0.00005 3.13672 D168 -0.00847 0.00012 -0.00164 0.00310 0.00148 -0.00698 D169 -3.14071 -0.00005 0.00370 -0.00193 0.00176 -3.13895 D170 0.00193 -0.00004 0.00508 -0.00265 0.00242 0.00435 D171 0.00131 0.00003 -0.00231 0.00058 -0.00173 -0.00042 D172 -3.13924 0.00004 -0.00093 -0.00014 -0.00107 -3.14031 D173 -3.14109 0.00004 -0.00326 0.00236 -0.00090 3.14120 D174 0.00468 0.00002 -0.00311 0.00113 -0.00199 0.00269 D175 0.00009 -0.00003 0.00267 -0.00012 0.00255 0.00264 D176 -3.13733 -0.00005 0.00281 -0.00135 0.00147 -3.13587 D177 -0.00178 -0.00001 0.00049 -0.00039 0.00009 -0.00168 D178 3.14077 -0.00000 0.00005 -0.00028 -0.00023 3.14054 D179 3.13876 -0.00002 -0.00090 0.00033 -0.00057 3.13819 D180 -0.00187 -0.00002 -0.00134 0.00044 -0.00089 -0.00277 D181 0.00082 -0.00001 0.00103 -0.00026 0.00077 0.00159 D182 -3.14118 0.00001 0.00059 -0.00010 0.00048 -3.14069 D183 3.14146 -0.00002 0.00147 -0.00037 0.00109 -3.14064 D184 -0.00054 0.00000 0.00102 -0.00021 0.00081 0.00027 D185 0.00056 0.00001 -0.00067 0.00072 0.00004 0.00061 D186 3.14156 0.00001 0.00034 -0.00022 0.00013 -3.14149 D187 -3.14062 -0.00001 -0.00023 0.00056 0.00033 -3.14030 D188 0.00038 -0.00001 0.00079 -0.00038 0.00041 0.00079 D189 -0.00102 0.00001 -0.00120 -0.00053 -0.00173 -0.00275 D190 3.13638 0.00003 -0.00136 0.00071 -0.00064 3.13573 D191 3.14116 0.00001 -0.00221 0.00040 -0.00181 3.13934 D192 -0.00463 0.00003 -0.00237 0.00164 -0.00073 -0.00536 Item Value Threshold Converged? Maximum Force 0.001055 0.000450 NO RMS Force 0.000171 0.000300 YES Maximum Displacement 0.249326 0.001800 NO RMS Displacement 0.055462 0.001200 NO Predicted change in Energy=-1.706965D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C42H30 Framework group C1[X(C42H30)] Deg. of freedom 210 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.212473 0.717152 -0.011663 2 6 0 1.230126 -0.695495 0.005524 3 6 0 0.015589 -1.413844 0.018809 4 6 0 -1.214945 -0.722116 0.025468 5 6 0 -1.230763 0.688112 0.015108 6 6 0 -0.016549 1.407120 -0.006284 7 6 0 -0.035522 2.907513 -0.001091 8 6 0 -0.105730 3.633957 -1.197421 9 6 0 -0.126136 5.028933 -1.186093 10 6 0 -0.076081 5.721614 0.024342 11 6 0 -0.006278 5.009211 1.222350 12 6 0 0.013418 3.614244 1.208478 13 1 0 0.073992 3.063668 2.143336 14 1 0 0.032777 5.538804 2.170901 15 1 0 -0.091205 6.808226 0.033917 16 1 0 -0.181090 5.574080 -2.125009 17 1 0 -0.152461 3.099414 -2.142431 18 6 0 -2.539108 1.424144 -0.016777 19 6 0 -3.184778 1.664009 -1.237714 20 6 0 -4.400803 2.346414 -1.280685 21 6 0 -4.991913 2.801324 -0.101063 22 6 0 -4.357964 2.569006 1.120357 23 6 0 -3.141982 1.886126 1.160573 24 1 0 -2.650750 1.711669 2.114208 25 1 0 -4.809455 2.919884 2.044861 26 1 0 -5.939237 3.332954 -0.133364 27 1 0 -4.886222 2.522226 -2.237331 28 1 0 -2.730165 1.308359 -2.158436 29 6 0 -2.506539 -1.485435 0.006896 30 6 0 -3.294400 -1.602104 1.160432 31 6 0 -4.495487 -2.311199 1.136419 32 6 0 -4.930937 -2.914005 -0.044663 33 6 0 -4.155745 -2.803495 -1.199905 34 6 0 -2.953720 -2.096091 -1.172998 35 1 0 -2.352318 -2.014793 -2.074232 36 1 0 -4.485024 -3.269912 -2.124963 37 1 0 -5.866977 -3.465828 -0.064428 38 1 0 -5.091836 -2.390733 2.041847 39 1 0 -2.960215 -1.134583 2.082489 40 6 0 0.031671 -2.913625 0.016939 41 6 0 0.390775 -3.629835 -1.133130 42 6 0 0.403850 -5.024689 -1.130507 43 6 0 0.060185 -5.727920 0.025080 44 6 0 -0.298422 -5.026082 1.176859 45 6 0 -0.314252 -3.631184 1.171296 46 1 0 -0.597077 -3.088468 2.069024 47 1 0 -0.569077 -5.564019 2.081927 48 1 0 0.071518 -6.814643 0.027638 49 1 0 0.685027 -5.561944 -2.032718 50 1 0 0.664972 -3.086973 -2.033354 51 6 0 2.543361 -1.421136 -0.006735 52 6 0 3.037615 -2.066292 1.134692 53 6 0 4.260290 -2.736684 1.101591 54 6 0 5.009664 -2.776299 -0.075189 55 6 0 4.530191 -2.133641 -1.217329 56 6 0 3.309158 -1.460180 -1.181743 57 1 0 2.941115 -0.955477 -2.071124 58 1 0 5.105516 -2.155343 -2.139553 59 1 0 5.959420 -3.303758 -0.101844 60 1 0 4.626629 -3.228241 1.999325 61 1 0 2.462017 -2.037799 2.055304 62 6 0 2.503966 1.480545 0.029858 63 6 0 3.044683 2.058377 -1.126812 64 6 0 4.247525 2.763460 -1.078345 65 6 0 4.929904 2.904244 0.130973 66 6 0 4.401480 2.333380 1.289736 67 6 0 3.199905 1.626589 1.238200 68 1 0 2.795041 1.179166 2.141897 69 1 0 4.924818 2.437128 2.236852 70 1 0 5.866532 3.454069 0.169673 71 1 0 4.650964 3.203479 -1.986817 72 1 0 2.516110 1.954660 -2.070577 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0969528 0.0964894 0.0535617 Standard basis: 6-31G(d) (6D, 7F) There are 690 symmetry adapted cartesian basis functions of A symmetry. There are 690 symmetry adapted basis functions of A symmetry. 690 basis functions, 1296 primitive gaussians, 690 cartesian basis functions 141 alpha electrons 141 beta electrons nuclear repulsion energy 4593.4560025653 Hartrees. NAtoms= 72 NActive= 72 NUniq= 72 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 690 RedAO= T EigKep= 1.34D-04 NBF= 690 NBsUse= 690 1.00D-06 EigRej= -1.00D+00 NBFU= 690 Initial guess from the checkpoint file: "/scratch/webmo-5066/610743/Gau-11051.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.906959 0.001413 -0.001901 0.421213 Ang= 49.82 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1618.54824324 A.U. after 11 cycles NFock= 11 Conv=0.92D-08 -V/T= 2.0099 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000461368 -0.001948286 0.001613802 2 6 0.000130027 -0.000052629 -0.001437045 3 6 -0.000604153 0.000540543 0.000441570 4 6 -0.000161821 0.000112405 -0.000029235 5 6 -0.000354377 0.000863690 -0.000255370 6 6 0.000754960 -0.000282115 0.000184122 7 6 0.000049253 -0.000471868 -0.000704237 8 6 0.000763889 -0.000236637 0.000297754 9 6 -0.000072328 0.000183342 -0.000060490 10 6 -0.000020090 0.000016646 0.000125290 11 6 0.000006199 -0.000143271 0.000080876 12 6 -0.000632211 0.000467356 -0.000039569 13 1 0.000079316 -0.000141252 -0.000051572 14 1 -0.000037996 0.000065724 -0.000033870 15 1 0.000024515 -0.000006909 -0.000025582 16 1 0.000030838 -0.000071971 -0.000013458 17 1 -0.000113489 0.000092231 -0.000056124 18 6 -0.000031418 0.000424919 -0.000190900 19 6 0.000236606 -0.000345320 0.000356797 20 6 0.000034202 0.000041094 -0.000051422 21 6 -0.000126041 -0.000003882 0.000084391 22 6 0.000058602 -0.000017185 -0.000014552 23 6 -0.000526984 -0.000042001 -0.000437139 24 1 0.000047645 -0.000021748 -0.000049894 25 1 0.000011073 0.000025362 -0.000005011 26 1 0.000005881 -0.000001828 -0.000011422 27 1 0.000010089 -0.000049006 0.000010334 28 1 0.000046722 0.000027601 -0.000007112 29 6 0.000158329 -0.000049426 -0.000016958 30 6 -0.000078260 0.000266443 -0.000053351 31 6 0.000061165 -0.000093605 0.000006650 32 6 -0.000128188 -0.000070414 -0.000042984 33 6 -0.000078166 0.000177163 0.000022847 34 6 0.000045531 -0.000190677 0.000073189 35 1 0.000061283 0.000043718 0.000152381 36 1 0.000051631 -0.000058894 -0.000041733 37 1 0.000028725 0.000000559 0.000004723 38 1 -0.000012365 0.000055160 0.000057081 39 1 0.000150808 -0.000052325 -0.000054337 40 6 0.000212483 -0.001281259 0.000523023 41 6 -0.000386973 -0.000142906 -0.000191067 42 6 -0.000018901 0.000107093 0.000032558 43 6 0.000015949 0.000117192 -0.000073940 44 6 0.000110695 -0.000220810 -0.000161459 45 6 -0.000057742 0.000559708 0.000041200 46 1 0.000099573 -0.000008106 0.000189730 47 1 -0.000080448 0.000054574 0.000007580 48 1 -0.000001849 -0.000013616 0.000029040 49 1 0.000042634 -0.000033984 -0.000002324 50 1 -0.000032350 0.000107837 0.000129449 51 6 0.000110480 0.002027146 -0.000496804 52 6 0.000631957 0.000038878 -0.000469562 53 6 -0.000299705 -0.000254118 0.000224266 54 6 0.000180241 -0.000254465 0.000094170 55 6 0.000383088 0.000516386 -0.000239571 56 6 -0.000375733 -0.000709769 0.000472902 57 1 -0.000235704 0.000030639 0.000434450 58 1 -0.000113443 -0.000157727 0.000081548 59 1 -0.000130279 -0.000074012 -0.000084027 60 1 -0.000068813 0.000178927 0.000090548 61 1 0.000483043 -0.000052675 0.000368744 62 6 -0.000280939 0.000389280 -0.000319962 63 6 0.000402311 -0.000323456 -0.000468353 64 6 -0.000037647 -0.000011678 -0.000021384 65 6 0.000131464 0.000101944 0.000075410 66 6 0.000020096 -0.000093038 -0.000034554 67 6 0.000069523 0.000374876 0.000061492 68 1 -0.000049687 -0.000048087 -0.000062819 69 1 -0.000027422 0.000055824 0.000014499 70 1 -0.000016800 -0.000023248 -0.000011964 71 1 0.000006141 -0.000031567 0.000005378 72 1 -0.000093277 0.000021509 -0.000066639 ------------------------------------------------------------------- Cartesian Forces: Max 0.002027146 RMS 0.000346126 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002876211 RMS 0.000325691 Search for a local minimum. Step number 12 out of a maximum of 406 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 DE= -3.01D-04 DEPred=-1.71D-04 R= 1.76D+00 TightC=F SS= 1.41D+00 RLast= 2.33D-01 DXNew= 4.6767D+00 6.9828D-01 Trust test= 1.76D+00 RLast= 2.33D-01 DXMaxT set to 2.78D+00 ITU= 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00201 0.00826 0.02575 0.02597 0.02611 Eigenvalues --- 0.02629 0.02634 0.02645 0.02653 0.02663 Eigenvalues --- 0.02668 0.02684 0.02688 0.02715 0.02719 Eigenvalues --- 0.02727 0.02732 0.02739 0.02745 0.02760 Eigenvalues --- 0.02766 0.02768 0.02777 0.02780 0.02783 Eigenvalues --- 0.02794 0.02797 0.02798 0.02802 0.02806 Eigenvalues --- 0.02813 0.02817 0.02819 0.02821 0.02823 Eigenvalues --- 0.02827 0.02835 0.02837 0.02840 0.02844 Eigenvalues --- 0.02845 0.02859 0.02859 0.02861 0.02861 Eigenvalues --- 0.02862 0.02863 0.02865 0.02866 0.02867 Eigenvalues --- 0.02867 0.02869 0.02871 0.02872 0.02874 Eigenvalues --- 0.02875 0.02876 0.02879 0.02880 0.02886 Eigenvalues --- 0.02886 0.02890 0.02890 0.02903 0.02911 Eigenvalues --- 0.02928 0.03012 0.03245 0.03970 0.14626 Eigenvalues --- 0.15973 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16005 Eigenvalues --- 0.16008 0.16011 0.16026 0.16079 0.21287 Eigenvalues --- 0.21991 0.21999 0.22000 0.22000 0.22000 Eigenvalues --- 0.22000 0.22000 0.22001 0.22001 0.22003 Eigenvalues --- 0.22031 0.22063 0.23479 0.23479 0.23487 Eigenvalues --- 0.23501 0.23557 0.24665 0.24810 0.24934 Eigenvalues --- 0.24977 0.24990 0.24994 0.24997 0.25000 Eigenvalues --- 0.25000 0.25057 0.25919 0.26600 0.29436 Eigenvalues --- 0.33062 0.33129 0.33151 0.33160 0.33190 Eigenvalues --- 0.33213 0.33219 0.33235 0.33243 0.33257 Eigenvalues --- 0.33261 0.33264 0.33267 0.33270 0.33274 Eigenvalues --- 0.33276 0.33280 0.33286 0.33287 0.33295 Eigenvalues --- 0.33297 0.33325 0.33338 0.33355 0.33386 Eigenvalues --- 0.33453 0.33597 0.33712 0.33835 0.34839 Eigenvalues --- 0.40406 0.44889 0.48633 0.49518 0.49717 Eigenvalues --- 0.50030 0.50061 0.50124 0.50129 0.50162 Eigenvalues --- 0.50228 0.50289 0.50331 0.50361 0.50437 Eigenvalues --- 0.50564 0.51316 0.52369 0.52687 0.53097 Eigenvalues --- 0.53693 0.53828 0.54525 0.54581 0.54763 Eigenvalues --- 0.55274 0.55344 0.55454 0.55511 0.55898 Eigenvalues --- 0.56221 0.56255 0.56314 0.56332 0.56424 Eigenvalues --- 0.56475 0.56615 0.56692 0.56719 0.56746 Eigenvalues --- 0.56782 0.56843 0.56953 0.57115 0.57172 Eigenvalues --- 0.57206 0.57793 0.57892 0.58126 0.87113 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 RFO step: Lambda=-5.42921749D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.93797 0.10467 -1.24789 0.20525 Iteration 1 RMS(Cart)= 0.08822594 RMS(Int)= 0.00202872 Iteration 2 RMS(Cart)= 0.00352829 RMS(Int)= 0.00005771 Iteration 3 RMS(Cart)= 0.00000570 RMS(Int)= 0.00005764 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005764 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66992 -0.00008 0.00655 -0.00225 0.00435 2.67427 R2 2.66349 0.00036 -0.00398 0.00214 -0.00182 2.66167 R3 2.83613 0.00025 -0.00125 0.00034 -0.00090 2.83523 R4 2.66666 -0.00013 -0.00191 -0.00011 -0.00199 2.66467 R5 2.83540 -0.00004 0.00087 -0.00035 0.00052 2.83593 R6 2.66763 0.00027 -0.00143 0.00072 -0.00073 2.66690 R7 2.83434 0.00041 0.00388 -0.00042 0.00346 2.83780 R8 2.66518 0.00032 -0.00157 0.00046 -0.00116 2.66403 R9 2.83535 0.00028 0.00027 -0.00006 0.00021 2.83557 R10 2.66696 -0.00073 0.00055 0.00050 0.00102 2.66797 R11 2.83744 -0.00003 0.00229 -0.00055 0.00174 2.83918 R12 2.83558 0.00051 0.00065 0.00085 0.00150 2.83707 R13 2.64822 -0.00012 0.00003 -0.00017 -0.00014 2.64808 R14 2.64894 -0.00015 0.00100 -0.00043 0.00057 2.64951 R15 2.63649 -0.00001 -0.00001 0.00006 0.00006 2.63655 R16 2.05361 0.00005 0.00036 -0.00012 0.00024 2.05385 R17 2.63714 -0.00003 -0.00049 0.00011 -0.00038 2.63676 R18 2.05431 -0.00005 0.00069 -0.00032 0.00037 2.05468 R19 2.63724 -0.00002 -0.00023 0.00009 -0.00014 2.63711 R20 2.05368 0.00003 0.00037 -0.00010 0.00027 2.05394 R21 2.63650 -0.00007 -0.00003 -0.00010 -0.00012 2.63637 R22 2.05428 -0.00004 0.00069 -0.00035 0.00034 2.05463 R23 2.05343 0.00007 0.00009 -0.00017 -0.00008 2.05335 R24 2.64906 -0.00017 0.00131 -0.00048 0.00083 2.64989 R25 2.64767 0.00005 -0.00130 0.00037 -0.00093 2.64674 R26 2.63631 0.00000 -0.00067 0.00013 -0.00054 2.63578 R27 2.05354 0.00001 0.00019 -0.00011 0.00008 2.05362 R28 2.63741 -0.00008 0.00055 -0.00015 0.00040 2.63781 R29 2.05426 -0.00004 0.00064 -0.00030 0.00034 2.05459 R30 2.63732 -0.00011 -0.00050 -0.00002 -0.00052 2.63680 R31 2.05372 0.00001 0.00037 -0.00013 0.00024 2.05396 R32 2.63653 -0.00002 0.00055 -0.00007 0.00048 2.63700 R33 2.05422 -0.00002 0.00056 -0.00025 0.00031 2.05453 R34 2.05378 -0.00002 0.00049 -0.00022 0.00027 2.05405 R35 2.64898 -0.00005 0.00037 -0.00015 0.00022 2.64920 R36 2.64900 0.00007 0.00057 -0.00002 0.00055 2.64956 R37 2.63615 0.00000 0.00011 -0.00002 0.00009 2.63625 R38 2.05315 0.00000 -0.00055 0.00008 -0.00048 2.05268 R39 2.63747 -0.00012 -0.00042 0.00003 -0.00040 2.63707 R40 2.05430 -0.00004 0.00065 -0.00032 0.00033 2.05462 R41 2.63732 -0.00004 -0.00011 0.00012 0.00001 2.63732 R42 2.05370 0.00003 0.00041 -0.00012 0.00029 2.05399 R43 2.63616 -0.00007 -0.00042 -0.00003 -0.00045 2.63571 R44 2.05425 -0.00004 0.00066 -0.00033 0.00033 2.05458 R45 2.05322 -0.00002 -0.00000 -0.00011 -0.00012 2.05310 R46 2.64870 0.00013 -0.00168 0.00055 -0.00113 2.64757 R47 2.65040 -0.00022 0.00193 -0.00098 0.00096 2.65136 R48 2.63601 -0.00003 0.00077 -0.00015 0.00062 2.63663 R49 2.05302 0.00001 0.00037 0.00007 0.00044 2.05346 R50 2.63752 -0.00012 -0.00090 0.00015 -0.00075 2.63677 R51 2.05424 -0.00004 0.00064 -0.00029 0.00036 2.05459 R52 2.63735 0.00003 -0.00001 0.00030 0.00029 2.63764 R53 2.05373 0.00003 0.00045 -0.00016 0.00030 2.05402 R54 2.63617 -0.00013 -0.00041 -0.00016 -0.00057 2.63559 R55 2.05432 -0.00006 0.00074 -0.00042 0.00032 2.05464 R56 2.05316 -0.00005 0.00038 0.00008 0.00046 2.05362 R57 2.64789 -0.00009 -0.00508 0.00146 -0.00361 2.64428 R58 2.65142 -0.00023 0.00573 -0.00142 0.00431 2.65573 R59 2.63578 0.00022 0.00076 0.00036 0.00114 2.63692 R60 2.05247 0.00030 -0.00033 -0.00015 -0.00048 2.05198 R61 2.63747 -0.00025 -0.00148 0.00000 -0.00148 2.63599 R62 2.05430 -0.00005 0.00087 -0.00041 0.00046 2.05476 R63 2.63709 0.00021 0.00004 0.00053 0.00056 2.63765 R64 2.05360 0.00005 0.00023 -0.00004 0.00019 2.05379 R65 2.63597 -0.00010 -0.00171 0.00001 -0.00171 2.63427 R66 2.05448 -0.00009 0.00099 -0.00054 0.00045 2.05492 R67 2.05379 -0.00032 0.00068 0.00003 0.00071 2.05450 R68 2.64842 -0.00003 0.00043 -0.00010 0.00034 2.64875 R69 2.64950 -0.00023 0.00156 -0.00050 0.00106 2.65055 R70 2.63637 -0.00005 0.00018 -0.00010 0.00008 2.63645 R71 2.05350 -0.00003 0.00028 -0.00035 -0.00007 2.05342 R72 2.63745 -0.00015 -0.00031 -0.00001 -0.00032 2.63713 R73 2.05425 -0.00003 0.00058 -0.00030 0.00028 2.05452 R74 2.63740 -0.00007 0.00013 0.00001 0.00014 2.63754 R75 2.05370 0.00002 0.00037 -0.00011 0.00026 2.05396 R76 2.63615 -0.00003 -0.00088 0.00009 -0.00079 2.63535 R77 2.05423 -0.00003 0.00065 -0.00029 0.00036 2.05458 R78 2.05344 -0.00001 0.00023 -0.00015 0.00007 2.05351 A1 2.09474 -0.00028 -0.00169 0.00052 -0.00125 2.09349 A2 2.09149 0.00154 -0.00341 0.00059 -0.00296 2.08854 A3 2.09585 -0.00124 0.00422 -0.00060 0.00347 2.09932 A4 2.09248 0.00027 -0.00358 0.00172 -0.00216 2.09032 A5 2.08792 0.00185 -0.00921 0.00117 -0.00842 2.07951 A6 2.10271 -0.00212 0.01293 -0.00277 0.00975 2.11246 A7 2.09538 -0.00012 0.00488 -0.00168 0.00315 2.09853 A8 2.09415 -0.00027 -0.00432 0.00134 -0.00301 2.09114 A9 2.09363 0.00039 -0.00058 0.00035 -0.00026 2.09338 A10 2.09406 -0.00017 -0.00192 0.00067 -0.00137 2.09270 A11 2.09559 0.00005 -0.00249 0.00136 -0.00111 2.09448 A12 2.09318 0.00013 0.00472 -0.00205 0.00268 2.09586 A13 2.09426 0.00014 -0.00093 0.00054 -0.00050 2.09376 A14 2.09449 0.00066 0.00088 -0.00147 -0.00053 2.09396 A15 2.09395 -0.00080 0.00009 0.00101 0.00117 2.09512 A16 2.09540 0.00016 0.00344 -0.00169 0.00170 2.09711 A17 2.09500 0.00003 0.00001 0.00014 0.00017 2.09517 A18 2.09266 -0.00019 -0.00352 0.00160 -0.00191 2.09075 A19 2.11299 -0.00049 0.00180 -0.00157 0.00022 2.11321 A20 2.10212 0.00043 -0.00229 0.00185 -0.00045 2.10168 A21 2.06807 0.00006 0.00049 -0.00027 0.00021 2.06829 A22 2.10843 0.00002 -0.00056 0.00030 -0.00026 2.10817 A23 2.08235 0.00008 -0.00110 0.00058 -0.00052 2.08183 A24 2.09237 -0.00009 0.00165 -0.00088 0.00077 2.09314 A25 2.09764 -0.00009 0.00028 -0.00019 0.00009 2.09773 A26 2.08878 0.00010 -0.00008 0.00023 0.00015 2.08893 A27 2.09676 -0.00001 -0.00019 -0.00005 -0.00024 2.09652 A28 2.08633 0.00005 0.00036 -0.00010 0.00026 2.08659 A29 2.09837 -0.00003 -0.00026 0.00007 -0.00019 2.09818 A30 2.09848 -0.00003 -0.00010 0.00002 -0.00008 2.09841 A31 2.09736 -0.00004 -0.00000 -0.00006 -0.00006 2.09730 A32 2.09688 -0.00004 -0.00016 -0.00009 -0.00026 2.09663 A33 2.08894 0.00007 0.00016 0.00016 0.00032 2.08926 A34 2.10853 -0.00000 -0.00056 0.00031 -0.00024 2.10828 A35 2.08158 0.00012 -0.00142 0.00073 -0.00069 2.08089 A36 2.09306 -0.00012 0.00195 -0.00103 0.00092 2.09397 A37 2.09869 0.00053 -0.00140 0.00217 0.00077 2.09945 A38 2.11615 -0.00051 0.00020 -0.00176 -0.00155 2.11460 A39 2.06834 -0.00002 0.00120 -0.00041 0.00079 2.06913 A40 2.10831 0.00003 -0.00090 0.00030 -0.00059 2.10772 A41 2.08203 0.00004 -0.00052 0.00025 -0.00027 2.08177 A42 2.09283 -0.00006 0.00141 -0.00056 0.00086 2.09369 A43 2.09738 -0.00002 0.00002 -0.00003 -0.00000 2.09737 A44 2.08915 0.00004 0.00058 -0.00003 0.00055 2.08970 A45 2.09666 -0.00002 -0.00061 0.00006 -0.00055 2.09611 A46 2.08641 0.00004 0.00026 -0.00001 0.00025 2.08666 A47 2.09845 -0.00002 -0.00030 0.00004 -0.00026 2.09820 A48 2.09832 -0.00002 0.00004 -0.00003 0.00001 2.09833 A49 2.09740 -0.00003 0.00018 -0.00014 0.00004 2.09744 A50 2.09662 -0.00000 -0.00001 0.00002 0.00001 2.09663 A51 2.08916 0.00004 -0.00018 0.00013 -0.00005 2.08911 A52 2.10853 0.00001 -0.00077 0.00029 -0.00048 2.10805 A53 2.08280 0.00006 -0.00042 0.00031 -0.00011 2.08269 A54 2.09185 -0.00007 0.00119 -0.00060 0.00059 2.09244 A55 2.11295 -0.00000 -0.00304 0.00012 -0.00293 2.11002 A56 2.10209 0.00015 0.00207 0.00034 0.00241 2.10450 A57 2.06814 -0.00014 0.00097 -0.00046 0.00052 2.06866 A58 2.10838 0.00009 -0.00108 0.00048 -0.00061 2.10777 A59 2.08252 0.00009 -0.00100 0.00055 -0.00046 2.08207 A60 2.09228 -0.00017 0.00208 -0.00102 0.00106 2.09334 A61 2.09756 -0.00002 0.00030 -0.00017 0.00013 2.09769 A62 2.08883 0.00006 -0.00003 0.00011 0.00007 2.08891 A63 2.09679 -0.00003 -0.00027 0.00006 -0.00021 2.09658 A64 2.08632 0.00003 0.00048 -0.00011 0.00036 2.08668 A65 2.09835 -0.00002 -0.00011 0.00001 -0.00010 2.09825 A66 2.09852 -0.00001 -0.00037 0.00011 -0.00026 2.09825 A67 2.09764 -0.00004 -0.00003 0.00000 -0.00003 2.09760 A68 2.09692 -0.00004 -0.00026 -0.00003 -0.00029 2.09663 A69 2.08863 0.00008 0.00030 0.00003 0.00032 2.08895 A70 2.10833 0.00009 -0.00063 0.00026 -0.00037 2.10796 A71 2.08174 0.00009 -0.00103 0.00072 -0.00031 2.08143 A72 2.09312 -0.00018 0.00166 -0.00098 0.00068 2.09380 A73 2.11148 -0.00065 0.00165 -0.00202 -0.00039 2.11110 A74 2.10356 0.00078 -0.00304 0.00221 -0.00084 2.10272 A75 2.06814 -0.00013 0.00141 -0.00019 0.00122 2.06936 A76 2.10810 0.00009 -0.00131 0.00040 -0.00091 2.10718 A77 2.08201 0.00013 -0.00166 0.00120 -0.00046 2.08154 A78 2.09307 -0.00022 0.00296 -0.00160 0.00136 2.09443 A79 2.09795 -0.00006 0.00025 -0.00027 -0.00002 2.09793 A80 2.08871 0.00005 0.00066 -0.00015 0.00051 2.08922 A81 2.09652 0.00001 -0.00091 0.00043 -0.00048 2.09603 A82 2.08654 -0.00002 0.00121 -0.00038 0.00082 2.08736 A83 2.09810 0.00003 -0.00081 0.00027 -0.00054 2.09755 A84 2.09855 -0.00001 -0.00040 0.00012 -0.00028 2.09827 A85 2.09725 0.00002 -0.00096 0.00047 -0.00050 2.09676 A86 2.09696 -0.00005 -0.00076 0.00014 -0.00063 2.09633 A87 2.08897 0.00004 0.00172 -0.00060 0.00112 2.09009 A88 2.10838 0.00010 -0.00059 -0.00002 -0.00061 2.10777 A89 2.08140 0.00015 -0.00310 0.00145 -0.00165 2.07975 A90 2.09340 -0.00025 0.00369 -0.00143 0.00226 2.09566 A91 2.12321 -0.00277 0.03011 -0.00836 0.02173 2.14495 A92 2.09209 0.00288 -0.03067 0.00903 -0.02166 2.07044 A93 2.06787 -0.00010 0.00056 -0.00068 -0.00011 2.06776 A94 2.10735 0.00024 -0.00259 0.00125 -0.00137 2.10598 A95 2.08456 -0.00021 0.00422 -0.00052 0.00364 2.08820 A96 2.09126 -0.00003 -0.00160 -0.00070 -0.00236 2.08890 A97 2.09939 -0.00026 0.00333 -0.00141 0.00194 2.10132 A98 2.08649 0.00032 -0.00398 0.00194 -0.00205 2.08444 A99 2.09731 -0.00006 0.00065 -0.00052 0.00011 2.09742 A100 2.08579 0.00007 -0.00041 0.00034 -0.00007 2.08572 A101 2.09868 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0.00010 -0.00404 0.00125 -0.00280 -0.00011 D175 0.00264 -0.00010 0.00405 -0.00027 0.00378 0.00642 D176 -3.13587 -0.00010 0.00312 -0.00084 0.00228 -3.13359 D177 -0.00168 -0.00003 0.00045 -0.00050 -0.00005 -0.00173 D178 3.14054 -0.00002 -0.00014 -0.00033 -0.00047 3.14008 D179 3.13819 -0.00002 -0.00136 0.00061 -0.00075 3.13744 D180 -0.00277 -0.00001 -0.00195 0.00078 -0.00117 -0.00394 D181 0.00159 -0.00003 0.00137 -0.00016 0.00121 0.00280 D182 -3.14069 0.00000 0.00092 -0.00021 0.00072 -3.13997 D183 -3.14064 -0.00004 0.00196 -0.00034 0.00163 -3.13901 D184 0.00027 -0.00001 0.00152 -0.00038 0.00114 0.00140 D185 0.00061 0.00003 -0.00045 0.00060 0.00015 0.00075 D186 -3.14149 0.00002 0.00047 -0.00046 0.00000 -3.14149 D187 -3.14030 -0.00001 -0.00000 0.00064 0.00064 -3.13966 D188 0.00079 -0.00001 0.00091 -0.00042 0.00049 0.00128 D189 -0.00275 0.00004 -0.00230 -0.00038 -0.00268 -0.00544 D190 3.13573 0.00004 -0.00137 0.00020 -0.00118 3.13455 D191 3.13934 0.00005 -0.00322 0.00068 -0.00254 3.13680 D192 -0.00536 0.00004 -0.00229 0.00125 -0.00104 -0.00639 Item Value Threshold Converged? Maximum Force 0.002876 0.000450 NO RMS Force 0.000326 0.000300 NO Maximum Displacement 0.384700 0.001800 NO RMS Displacement 0.088968 0.001200 NO Predicted change in Energy=-2.544378D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C42H30 Framework group C1[X(C42H30)] Deg. of freedom 210 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.269357 0.606374 -0.004579 2 6 0 1.162453 -0.804272 0.031938 3 6 0 -0.110878 -1.410046 0.033088 4 6 0 -1.276432 -0.614346 0.035012 5 6 0 -1.167944 0.791099 0.016788 6 6 0 0.105564 1.399667 -0.016174 7 6 0 0.216531 2.896711 -0.038366 8 6 0 0.083626 3.614250 -1.234662 9 6 0 0.182325 5.005896 -1.247486 10 6 0 0.414340 5.703845 -0.061763 11 6 0 0.547490 5.000509 1.136151 12 6 0 0.449779 3.608865 1.146625 13 1 0 0.563884 3.063626 2.079559 14 1 0 0.726817 5.535041 2.065804 15 1 0 0.491308 6.787975 -0.071271 16 1 0 0.078444 5.544477 -2.186280 17 1 0 -0.107049 3.075622 -2.159197 18 6 0 -2.407750 1.639475 -0.003926 19 6 0 -3.101316 1.849115 -1.204489 20 6 0 -4.254233 2.633534 -1.234762 21 6 0 -4.733755 3.221378 -0.063033 22 6 0 -4.051573 3.019609 1.137331 23 6 0 -2.897964 2.234962 1.165153 24 1 0 -2.366852 2.085764 2.101710 25 1 0 -4.416263 3.473885 2.055295 26 1 0 -5.632480 3.832244 -0.085625 27 1 0 -4.778731 2.785107 -2.174989 28 1 0 -2.734114 1.388587 -2.117756 29 6 0 -2.628805 -1.264447 0.032961 30 6 0 -3.442162 -1.237533 1.174466 31 6 0 -4.700200 -1.840398 1.168692 32 6 0 -5.167660 -2.477691 0.018606 33 6 0 -4.367025 -2.510424 -1.124040 34 6 0 -3.108044 -1.910226 -1.115579 35 1 0 -2.486455 -1.940458 -2.006140 36 1 0 -4.720683 -3.007240 -2.024143 37 1 0 -6.148548 -2.945911 0.012930 38 1 0 -5.316656 -1.808562 2.063735 39 1 0 -3.081875 -0.743483 2.072244 40 6 0 -0.225454 -2.907183 0.009551 41 6 0 0.053266 -3.633070 -1.155912 42 6 0 -0.057437 -5.023807 -1.173328 43 6 0 -0.448841 -5.711245 -0.023916 44 6 0 -0.730772 -4.999030 1.142901 45 6 0 -0.621685 -3.608692 1.158204 46 1 0 -0.847382 -3.054707 2.065475 47 1 0 -1.040320 -5.525909 2.042195 48 1 0 -0.534526 -6.794716 -0.037746 49 1 0 0.165038 -5.570569 -2.086374 50 1 0 0.365334 -3.101585 -2.050858 51 6 0 2.413450 -1.632909 0.009868 52 6 0 2.880692 -2.333654 1.127303 53 6 0 4.051873 -3.088814 1.055184 54 6 0 4.775100 -3.157631 -0.135599 55 6 0 4.324000 -2.456891 -1.255280 56 6 0 3.155555 -1.700227 -1.181671 57 1 0 2.804221 -1.150251 -2.051199 58 1 0 4.880677 -2.498456 -2.188481 59 1 0 5.681401 -3.754849 -0.191538 60 1 0 4.398467 -3.622697 1.936736 61 1 0 2.334100 -2.277138 2.063860 62 6 0 2.623274 1.250203 0.053772 63 6 0 3.181735 1.869934 -1.072595 64 6 0 4.444135 2.460719 -1.011303 65 6 0 5.169547 2.443204 0.180717 66 6 0 4.624814 1.828021 1.308931 67 6 0 3.364571 1.234351 1.244381 68 1 0 2.946941 0.750721 2.123323 69 1 0 5.181763 1.808981 2.242491 70 1 0 6.152462 2.904573 0.229652 71 1 0 4.860680 2.935266 -1.896352 72 1 0 2.619121 1.889548 -2.002022 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0972815 0.0963400 0.0535095 Standard basis: 6-31G(d) (6D, 7F) There are 690 symmetry adapted cartesian basis functions of A symmetry. There are 690 symmetry adapted basis functions of A symmetry. 690 basis functions, 1296 primitive gaussians, 690 cartesian basis functions 141 alpha electrons 141 beta electrons nuclear repulsion energy 4595.4817153585 Hartrees. NAtoms= 72 NActive= 72 NUniq= 72 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 690 RedAO= T EigKep= 1.36D-04 NBF= 690 NBsUse= 690 1.00D-06 EigRej= -1.00D+00 NBFU= 690 Initial guess from the checkpoint file: "/scratch/webmo-5066/610743/Gau-11051.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999062 0.000616 -0.003732 0.043136 Ang= 4.96 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1618.54846595 A.U. after 13 cycles NFock= 13 Conv=0.34D-08 -V/T= 2.0099 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001002983 -0.004180283 0.003317945 2 6 -0.000044781 -0.000256981 -0.003280545 3 6 -0.001601514 0.001659269 0.002396369 4 6 0.000240327 -0.000078790 0.000447632 5 6 0.000037169 0.001088844 -0.000930213 6 6 0.001336608 -0.000600017 -0.001066437 7 6 0.000074150 -0.001080372 -0.000277103 8 6 0.000949787 -0.000157088 0.000485047 9 6 -0.000149434 0.000485062 -0.000107237 10 6 -0.000054446 -0.000014607 -0.000137925 11 6 0.000043900 -0.000398092 0.000192506 12 6 -0.000797851 0.000671263 -0.000064499 13 1 0.000146802 -0.000198662 -0.000147301 14 1 -0.000085002 0.000185417 0.000048151 15 1 0.000037057 -0.000004310 0.000061270 16 1 0.000081873 -0.000170909 0.000093533 17 1 -0.000159420 0.000071880 -0.000158603 18 6 -0.000552256 0.001324394 0.000268043 19 6 0.000112170 -0.000561651 0.000458021 20 6 0.000197344 0.000143358 -0.000145457 21 6 0.000027262 0.000120248 0.000013541 22 6 -0.000083488 -0.000260752 0.000063521 23 6 -0.000579753 -0.000329583 -0.000800687 24 1 0.000158809 0.000053192 -0.000062017 25 1 -0.000027091 0.000123822 0.000041763 26 1 -0.000067673 0.000004640 0.000024878 27 1 -0.000083997 -0.000115039 0.000065288 28 1 0.000124214 -0.000019187 -0.000033280 29 6 -0.000096940 0.000051147 -0.000363886 30 6 -0.000157280 0.000381457 0.000337249 31 6 0.000094082 -0.000358649 -0.000175290 32 6 0.000112644 -0.000010217 0.000080913 33 6 -0.000082980 0.000335095 0.000196396 34 6 0.000114330 -0.000221152 -0.000287186 35 1 0.000240034 -0.000003671 0.000190880 36 1 0.000012238 -0.000124613 -0.000169606 37 1 -0.000061014 -0.000007883 -0.000016022 38 1 -0.000129680 0.000126076 0.000093121 39 1 0.000274696 -0.000099439 -0.000151666 40 6 0.000507519 -0.002984547 0.000034501 41 6 -0.001024626 -0.000088556 -0.000102038 42 6 -0.000136088 0.000406829 -0.000153851 43 6 0.000100254 0.000006817 0.000252312 44 6 0.000238867 -0.000280406 0.000033579 45 6 -0.000168055 0.000821776 -0.000462327 46 1 0.000047993 0.000047935 0.000406548 47 1 -0.000171155 0.000087230 -0.000113196 48 1 -0.000009212 -0.000046506 -0.000062907 49 1 0.000097040 -0.000114413 -0.000105255 50 1 0.000010465 0.000120637 0.000285538 51 6 0.000474529 0.005541100 -0.001407046 52 6 0.000745559 -0.000689593 -0.000448470 53 6 -0.000262531 -0.000815047 0.000453066 54 6 0.000064489 -0.000042963 0.000406009 55 6 0.000351209 0.000831488 -0.000258133 56 6 0.000091143 -0.001457460 0.001121918 57 1 -0.000759942 0.000036777 0.000632164 58 1 -0.000044498 -0.000282832 0.000167855 59 1 -0.000193736 -0.000143607 -0.000303181 60 1 -0.000051440 0.000350289 0.000041562 61 1 0.001074945 -0.000044219 0.000655395 62 6 -0.000223795 0.001304935 -0.000505591 63 6 0.000426331 -0.000352287 -0.000590770 64 6 0.000048174 0.000177148 -0.000033480 65 6 -0.000053044 0.000084863 -0.000012529 66 6 -0.000131916 -0.000300740 -0.000066591 67 6 0.000561133 0.000298342 -0.000174063 68 1 -0.000166791 -0.000019648 -0.000190076 69 1 0.000045391 0.000159033 0.000031342 70 1 0.000054081 -0.000032787 0.000036315 71 1 0.000088938 -0.000101416 0.000065769 72 1 -0.000229143 -0.000051384 -0.000135478 ------------------------------------------------------------------- Cartesian Forces: Max 0.005541100 RMS 0.000758566 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006147327 RMS 0.000677911 Search for a local minimum. Step number 13 out of a maximum of 406 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 DE= -2.23D-04 DEPred=-2.54D-04 R= 8.75D-01 TightC=F SS= 1.41D+00 RLast= 3.77D-01 DXNew= 4.6767D+00 1.1311D+00 Trust test= 8.75D-01 RLast= 3.77D-01 DXMaxT set to 2.78D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00253 0.00795 0.02573 0.02598 0.02610 Eigenvalues --- 0.02628 0.02634 0.02644 0.02652 0.02663 Eigenvalues --- 0.02667 0.02685 0.02687 0.02712 0.02723 Eigenvalues --- 0.02728 0.02735 0.02740 0.02746 0.02760 Eigenvalues --- 0.02766 0.02775 0.02777 0.02780 0.02783 Eigenvalues --- 0.02795 0.02797 0.02798 0.02801 0.02807 Eigenvalues --- 0.02816 0.02817 0.02819 0.02823 0.02825 Eigenvalues --- 0.02827 0.02836 0.02837 0.02840 0.02844 Eigenvalues --- 0.02846 0.02859 0.02859 0.02861 0.02861 Eigenvalues --- 0.02862 0.02863 0.02865 0.02866 0.02867 Eigenvalues --- 0.02867 0.02870 0.02872 0.02872 0.02875 Eigenvalues --- 0.02876 0.02876 0.02879 0.02880 0.02886 Eigenvalues --- 0.02886 0.02890 0.02892 0.02906 0.02911 Eigenvalues --- 0.02929 0.03022 0.03293 0.04031 0.14628 Eigenvalues --- 0.15971 0.15999 0.15999 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 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16002 0.16005 Eigenvalues --- 0.16008 0.16010 0.16026 0.16087 0.21289 Eigenvalues --- 0.21991 0.21999 0.22000 0.22000 0.22000 Eigenvalues --- 0.22000 0.22000 0.22001 0.22002 0.22003 Eigenvalues --- 0.22031 0.22065 0.23478 0.23480 0.23488 Eigenvalues --- 0.23499 0.23557 0.24626 0.24821 0.24924 Eigenvalues --- 0.24974 0.24989 0.24990 0.24998 0.25000 Eigenvalues --- 0.25011 0.25049 0.25816 0.26660 0.29422 Eigenvalues --- 0.33085 0.33131 0.33152 0.33160 0.33193 Eigenvalues --- 0.33213 0.33220 0.33235 0.33243 0.33257 Eigenvalues --- 0.33261 0.33264 0.33267 0.33270 0.33274 Eigenvalues --- 0.33276 0.33280 0.33286 0.33287 0.33295 Eigenvalues --- 0.33297 0.33326 0.33338 0.33358 0.33391 Eigenvalues --- 0.33453 0.33610 0.33711 0.33844 0.34864 Eigenvalues --- 0.40401 0.44841 0.48643 0.49531 0.49697 Eigenvalues --- 0.50026 0.50072 0.50124 0.50126 0.50165 Eigenvalues --- 0.50224 0.50288 0.50332 0.50360 0.50436 Eigenvalues --- 0.50547 0.51371 0.52387 0.52888 0.53090 Eigenvalues --- 0.53691 0.53823 0.54539 0.54596 0.54800 Eigenvalues --- 0.55315 0.55344 0.55455 0.55534 0.55911 Eigenvalues --- 0.56227 0.56255 0.56315 0.56348 0.56433 Eigenvalues --- 0.56474 0.56655 0.56699 0.56729 0.56749 Eigenvalues --- 0.56783 0.56846 0.56954 0.57115 0.57172 Eigenvalues --- 0.57210 0.57797 0.57892 0.58174 0.97216 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 RFO step: Lambda=-2.96891471D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.28024 -0.57430 0.67764 -0.64948 0.26591 Iteration 1 RMS(Cart)= 0.02418839 RMS(Int)= 0.00014010 Iteration 2 RMS(Cart)= 0.00023634 RMS(Int)= 0.00002472 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00002472 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67427 -0.00017 0.00099 -0.00080 0.00016 2.67443 R2 2.66167 0.00109 -0.00105 0.00204 0.00099 2.66266 R3 2.83523 0.00027 0.00015 -0.00004 0.00011 2.83534 R4 2.66467 -0.00048 0.00034 0.00037 0.00068 2.66535 R5 2.83593 -0.00023 0.00045 0.00024 0.00069 2.83661 R6 2.66690 0.00095 -0.00057 0.00113 0.00056 2.66746 R7 2.83780 -0.00033 0.00142 -0.00063 0.00079 2.83859 R8 2.66403 0.00084 -0.00029 0.00061 0.00035 2.66438 R9 2.83557 0.00016 0.00058 -0.00004 0.00054 2.83611 R10 2.66797 -0.00090 -0.00133 0.00120 -0.00011 2.66786 R11 2.83918 -0.00065 0.00070 -0.00059 0.00011 2.83929 R12 2.83707 0.00008 0.00058 0.00014 0.00072 2.83780 R13 2.64808 -0.00003 -0.00012 0.00027 0.00015 2.64823 R14 2.64951 -0.00019 0.00004 0.00001 0.00005 2.64956 R15 2.63655 -0.00001 -0.00009 0.00007 -0.00002 2.63653 R16 2.05385 -0.00003 0.00015 -0.00027 -0.00012 2.05372 R17 2.63676 0.00014 -0.00019 0.00021 0.00002 2.63678 R18 2.05468 -0.00018 0.00015 -0.00022 -0.00007 2.05460 R19 2.63711 0.00015 -0.00016 0.00021 0.00005 2.63715 R20 2.05394 -0.00006 0.00014 -0.00010 0.00004 2.05399 R21 2.63637 -0.00014 -0.00005 -0.00009 -0.00014 2.63623 R22 2.05463 -0.00017 0.00016 -0.00022 -0.00006 2.05457 R23 2.05335 0.00004 0.00021 -0.00032 -0.00011 2.05324 R24 2.64989 -0.00032 0.00010 -0.00020 -0.00010 2.64979 R25 2.64674 0.00037 -0.00035 0.00052 0.00017 2.64690 R26 2.63578 0.00007 -0.00017 0.00009 -0.00008 2.63570 R27 2.05362 -0.00006 0.00008 -0.00014 -0.00007 2.05355 R28 2.63781 -0.00008 0.00001 0.00004 0.00005 2.63786 R29 2.05459 -0.00015 0.00015 -0.00020 -0.00005 2.05454 R30 2.63680 0.00005 -0.00022 0.00018 -0.00004 2.63676 R31 2.05396 -0.00007 0.00013 -0.00010 0.00002 2.05399 R32 2.63700 -0.00014 0.00006 -0.00005 0.00001 2.63702 R33 2.05453 -0.00013 0.00015 -0.00018 -0.00003 2.05450 R34 2.05405 -0.00014 0.00012 -0.00021 -0.00008 2.05397 R35 2.64920 0.00003 -0.00005 0.00012 0.00007 2.64926 R36 2.64956 0.00009 0.00007 0.00015 0.00022 2.64978 R37 2.63625 -0.00005 0.00001 0.00002 0.00003 2.63628 R38 2.05268 0.00003 -0.00010 0.00000 -0.00010 2.05258 R39 2.63707 0.00001 -0.00025 0.00015 -0.00010 2.63697 R40 2.05462 -0.00016 0.00015 -0.00020 -0.00006 2.05457 R41 2.63732 0.00003 -0.00016 0.00020 0.00004 2.63736 R42 2.05399 -0.00006 0.00015 -0.00012 0.00004 2.05403 R43 2.63571 0.00000 -0.00015 0.00006 -0.00009 2.63562 R44 2.05458 -0.00016 0.00015 -0.00021 -0.00006 2.05452 R45 2.05310 -0.00015 0.00004 -0.00031 -0.00027 2.05283 R46 2.64757 0.00040 -0.00032 0.00061 0.00030 2.64787 R47 2.65136 -0.00055 0.00037 -0.00055 -0.00019 2.65117 R48 2.63663 -0.00014 0.00009 -0.00011 -0.00002 2.63661 R49 2.05346 -0.00009 0.00001 -0.00006 -0.00005 2.05341 R50 2.63677 0.00011 -0.00037 0.00029 -0.00008 2.63669 R51 2.05459 -0.00016 0.00014 -0.00018 -0.00004 2.05455 R52 2.63764 0.00006 -0.00016 0.00023 0.00007 2.63771 R53 2.05402 -0.00007 0.00018 -0.00016 0.00002 2.05404 R54 2.63559 0.00000 -0.00021 0.00007 -0.00014 2.63545 R55 2.05464 -0.00017 0.00018 -0.00025 -0.00007 2.05457 R56 2.05362 -0.00019 -0.00004 -0.00007 -0.00012 2.05350 R57 2.64428 0.00048 -0.00125 0.00162 0.00036 2.64465 R58 2.65573 -0.00081 0.00075 -0.00072 0.00003 2.65576 R59 2.63692 0.00021 0.00008 0.00013 0.00021 2.63713 R60 2.05198 0.00058 0.00023 -0.00024 -0.00001 2.05197 R61 2.63599 -0.00005 -0.00042 0.00020 -0.00022 2.63577 R62 2.05476 -0.00020 0.00021 -0.00027 -0.00007 2.05469 R63 2.63765 0.00042 -0.00015 0.00032 0.00017 2.63782 R64 2.05379 -0.00002 0.00014 -0.00008 0.00006 2.05385 R65 2.63427 0.00014 -0.00038 0.00020 -0.00018 2.63409 R66 2.05492 -0.00025 0.00020 -0.00031 -0.00011 2.05481 R67 2.05450 -0.00065 -0.00007 -0.00010 -0.00017 2.05433 R68 2.64875 0.00007 -0.00002 0.00033 0.00031 2.64906 R69 2.65055 -0.00033 0.00008 -0.00003 0.00005 2.65060 R70 2.63645 -0.00015 0.00004 -0.00005 -0.00002 2.63643 R71 2.05342 -0.00016 0.00018 -0.00031 -0.00013 2.05329 R72 2.63713 -0.00005 -0.00026 0.00016 -0.00010 2.63703 R73 2.05452 -0.00014 0.00015 -0.00020 -0.00004 2.05448 R74 2.63754 -0.00001 -0.00011 0.00016 0.00005 2.63759 R75 2.05396 -0.00006 0.00013 -0.00010 0.00003 2.05399 R76 2.63535 0.00009 -0.00025 0.00012 -0.00013 2.63523 R77 2.05458 -0.00015 0.00015 -0.00021 -0.00005 2.05453 R78 2.05351 -0.00015 0.00007 -0.00034 -0.00027 2.05324 A1 2.09349 -0.00054 -0.00066 0.00023 -0.00050 2.09299 A2 2.08854 0.00301 0.00115 0.00093 0.00212 2.09066 A3 2.09932 -0.00242 -0.00071 -0.00058 -0.00124 2.09808 A4 2.09032 0.00081 -0.00084 0.00127 0.00054 2.09086 A5 2.07951 0.00466 -0.00144 0.00194 0.00077 2.08027 A6 2.11246 -0.00544 0.00158 -0.00303 -0.00118 2.11128 A7 2.09853 -0.00031 0.00090 -0.00103 -0.00023 2.09831 A8 2.09114 -0.00097 -0.00019 -0.00046 -0.00062 2.09052 A9 2.09338 0.00129 -0.00073 0.00151 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0.00057 -3.13864 D122 0.00985 -0.00014 0.00206 -0.00169 0.00037 0.01022 D123 -0.00278 0.00018 -0.00139 0.00201 0.00062 -0.00216 D124 -3.13690 0.00010 -0.00069 0.00111 0.00041 -3.13649 D125 3.14100 0.00008 -0.00133 0.00108 -0.00024 3.14075 D126 0.00270 0.00011 -0.00043 0.00074 0.00031 0.00301 D127 0.00454 -0.00015 0.00143 -0.00171 -0.00028 0.00426 D128 -3.13376 -0.00012 0.00232 -0.00204 0.00028 -3.13348 D129 -0.00024 -0.00010 0.00056 -0.00107 -0.00051 -0.00074 D130 -3.13926 -0.00011 0.00074 -0.00123 -0.00049 -3.13975 D131 3.13383 -0.00001 -0.00015 -0.00015 -0.00030 3.13353 D132 -0.00520 -0.00002 0.00004 -0.00031 -0.00028 -0.00547 D133 0.00156 -0.00002 0.00027 -0.00023 0.00005 0.00160 D134 -3.14110 0.00004 -0.00026 0.00052 0.00026 -3.14084 D135 3.14058 -0.00002 0.00009 -0.00006 0.00002 3.14060 D136 -0.00208 0.00004 -0.00044 0.00068 0.00024 -0.00185 D137 0.00019 0.00006 -0.00024 0.00053 0.00029 0.00048 D138 3.13730 0.00011 -0.00114 0.00164 0.00050 3.13780 D139 -3.14034 -0.00000 0.00029 -0.00021 0.00008 -3.14026 D140 -0.00322 0.00005 -0.00061 0.00089 0.00028 -0.00294 D141 -0.00328 0.00003 -0.00063 0.00045 -0.00018 -0.00346 D142 3.13498 0.00000 -0.00153 0.00079 -0.00074 3.13424 D143 -3.14042 -0.00003 0.00027 -0.00066 -0.00038 -3.14080 D144 -0.00215 -0.00005 -0.00063 -0.00031 -0.00094 -0.00309 D145 -3.13978 -0.00021 0.00187 0.00044 0.00229 -3.13749 D146 -0.01408 0.00022 -0.00033 0.00381 0.00347 -0.01061 D147 -0.00766 0.00035 0.00102 0.00080 0.00182 -0.00583 D148 3.11805 0.00078 -0.00118 0.00417 0.00300 3.12105 D149 -3.14040 0.00013 -0.00175 -0.00028 -0.00206 3.14072 D150 0.00167 0.00019 -0.00358 0.00090 -0.00268 -0.00101 D151 0.01025 -0.00034 -0.00102 -0.00055 -0.00158 0.00867 D152 -3.13086 -0.00027 -0.00285 0.00063 -0.00220 -3.13306 D153 -0.00132 -0.00009 -0.00025 -0.00019 -0.00045 -0.00176 D154 3.13799 0.00003 -0.00011 0.00022 0.00009 3.13808 D155 -3.12701 -0.00051 0.00193 -0.00357 -0.00163 -3.12865 D156 0.01229 -0.00039 0.00207 -0.00316 -0.00109 0.01120 D157 0.00787 -0.00019 -0.00054 -0.00067 -0.00120 0.00666 D158 -3.13061 -0.00016 0.00161 -0.00281 -0.00120 -3.13181 D159 -3.13142 -0.00031 -0.00066 -0.00109 -0.00175 -3.13317 D160 0.01329 -0.00028 0.00149 -0.00323 -0.00175 0.01154 D161 -0.00529 0.00019 0.00054 0.00091 0.00145 -0.00384 D162 3.13692 0.00012 0.00063 -0.00029 0.00033 3.13725 D163 3.13319 0.00016 -0.00161 0.00305 0.00144 3.13463 D164 -0.00779 0.00009 -0.00152 0.00185 0.00033 -0.00746 D165 -0.00384 0.00007 0.00026 -0.00030 -0.00005 -0.00389 D166 3.13726 0.00000 0.00208 -0.00150 0.00058 3.13784 D167 3.13714 0.00014 0.00018 0.00089 0.00105 3.13819 D168 -0.00494 0.00007 0.00199 -0.00031 0.00169 -0.00326 D169 -3.13624 -0.00020 -0.00006 -0.00172 -0.00178 -3.13802 D170 0.00776 -0.00022 0.00066 -0.00179 -0.00114 0.00662 D171 -0.00284 0.00021 0.00018 0.00060 0.00078 -0.00206 D172 3.14116 0.00019 0.00089 0.00052 0.00142 -3.14061 D173 3.13989 0.00020 -0.00008 0.00210 0.00201 -3.14129 D174 -0.00011 0.00020 -0.00025 0.00105 0.00079 0.00068 D175 0.00642 -0.00021 -0.00033 -0.00019 -0.00052 0.00590 D176 -3.13359 -0.00020 -0.00049 -0.00124 -0.00173 -3.13532 D177 -0.00173 -0.00008 0.00003 -0.00051 -0.00048 -0.00221 D178 3.14008 -0.00004 0.00007 -0.00005 0.00002 3.14009 D179 3.13744 -0.00006 -0.00069 -0.00043 -0.00112 3.13632 D180 -0.00394 -0.00003 -0.00065 0.00003 -0.00063 -0.00456 D181 0.00280 -0.00006 -0.00010 -0.00000 -0.00010 0.00270 D182 -3.13997 0.00001 0.00027 0.00008 0.00034 -3.13963 D183 -3.13901 -0.00009 -0.00013 -0.00046 -0.00059 -3.13961 D184 0.00140 -0.00002 0.00023 -0.00038 -0.00015 0.00125 D185 0.00075 0.00006 -0.00005 0.00041 0.00036 0.00111 D186 -3.14149 0.00005 0.00032 -0.00003 0.00029 -3.14120 D187 -3.13966 -0.00001 -0.00042 0.00033 -0.00009 -3.13974 D188 0.00128 -0.00002 -0.00004 -0.00011 -0.00015 0.00113 D189 -0.00544 0.00008 0.00027 -0.00031 -0.00005 -0.00549 D190 3.13455 0.00007 0.00043 0.00075 0.00118 3.13573 D191 3.13680 0.00008 -0.00010 0.00012 0.00002 3.13682 D192 -0.00639 0.00008 0.00006 0.00118 0.00124 -0.00515 Item Value Threshold Converged? Maximum Force 0.006147 0.000450 NO RMS Force 0.000678 0.000300 NO Maximum Displacement 0.100368 0.001800 NO RMS Displacement 0.024207 0.001200 NO Predicted change in Energy=-1.476581D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C42H30 Framework group C1[X(C42H30)] Deg. of freedom 210 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.260196 0.625720 -0.001728 2 6 0 1.175927 -0.786562 0.034080 3 6 0 -0.087481 -1.413573 0.032846 4 6 0 -1.266172 -0.636926 0.034571 5 6 0 -1.180202 0.770266 0.016939 6 6 0 0.082984 1.399879 -0.015504 7 6 0 0.168353 2.898910 -0.042272 8 6 0 -0.007369 3.610857 -1.236476 9 6 0 0.068044 5.003883 -1.255127 10 6 0 0.318437 5.708792 -0.077274 11 6 0 0.493821 5.011106 1.118532 12 6 0 0.419982 3.618122 1.134700 13 1 0 0.566912 3.077776 2.065818 14 1 0 0.687882 5.551199 2.041953 15 1 0 0.376859 6.794054 -0.091216 16 1 0 -0.068755 5.538169 -2.192110 17 1 0 -0.211389 3.066828 -2.154902 18 6 0 -2.433404 1.598949 0.001650 19 6 0 -3.151992 1.775742 -1.189383 20 6 0 -4.316906 2.542400 -1.212625 21 6 0 -4.783672 3.144773 -0.043097 22 6 0 -4.076604 2.975707 1.147856 23 6 0 -2.910798 2.209062 1.168596 24 1 0 -2.360353 2.085538 2.097646 25 1 0 -4.431245 3.441633 2.063898 26 1 0 -5.691862 3.741681 -0.060184 27 1 0 -4.860906 2.668630 -2.145455 28 1 0 -2.794928 1.303556 -2.100674 29 6 0 -2.608890 -1.307389 0.033500 30 6 0 -3.428453 -1.278735 1.170559 31 6 0 -4.677314 -1.900437 1.166389 32 6 0 -5.129806 -2.558248 0.021949 33 6 0 -4.323434 -2.592303 -1.116645 34 6 0 -3.073533 -1.973504 -1.109552 35 1 0 -2.447728 -2.005662 -1.996913 36 1 0 -4.665691 -3.104524 -2.012473 37 1 0 -6.103663 -3.040977 0.017317 38 1 0 -5.298351 -1.867227 2.058173 39 1 0 -3.080785 -0.767850 2.063814 40 6 0 -0.176251 -2.912784 0.003712 41 6 0 0.133459 -3.628658 -1.160308 42 6 0 0.046820 -5.020966 -1.185776 43 6 0 -0.350608 -5.720338 -0.045719 44 6 0 -0.662786 -5.018403 1.119669 45 6 0 -0.578067 -3.626549 1.142712 46 1 0 -0.828071 -3.081293 2.048824 47 1 0 -0.976782 -5.554770 2.011740 48 1 0 -0.417384 -6.805057 -0.065508 49 1 0 0.292777 -5.559511 -2.097655 50 1 0 0.450605 -3.088261 -2.048074 51 6 0 2.439937 -1.596028 0.018134 52 6 0 2.904336 -2.296131 1.137397 53 6 0 4.088524 -3.031961 1.076626 54 6 0 4.827850 -3.082242 -0.105028 55 6 0 4.378951 -2.383667 -1.227056 56 6 0 3.197745 -1.646258 -1.164348 57 1 0 2.848550 -1.098802 -2.036212 58 1 0 4.948236 -2.411442 -2.153067 59 1 0 5.745009 -3.663473 -0.152267 60 1 0 4.432395 -3.565650 1.959318 61 1 0 2.344385 -2.255238 2.066841 62 6 0 2.602614 1.293845 0.050385 63 6 0 3.139822 1.929069 -1.077889 64 6 0 4.390522 2.544935 -1.024294 65 6 0 5.125238 2.537989 0.162061 66 6 0 4.601534 1.908272 1.292244 67 6 0 3.353212 1.289333 1.235282 68 1 0 2.952211 0.795715 2.116239 69 1 0 5.165845 1.897579 2.221473 70 1 0 6.098926 3.019101 0.205342 71 1 0 4.790348 3.031092 -1.910726 72 1 0 2.569552 1.941520 -2.002680 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0972586 0.0963809 0.0534681 Standard basis: 6-31G(d) (6D, 7F) There are 690 symmetry adapted cartesian basis functions of A symmetry. There are 690 symmetry adapted basis functions of A symmetry. 690 basis functions, 1296 primitive gaussians, 690 cartesian basis functions 141 alpha electrons 141 beta electrons nuclear repulsion energy 4595.7114429098 Hartrees. NAtoms= 72 NActive= 72 NUniq= 72 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 690 RedAO= T EigKep= 1.36D-04 NBF= 690 NBsUse= 690 1.00D-06 EigRej= -1.00D+00 NBFU= 690 Initial guess from the checkpoint file: "/scratch/webmo-5066/610743/Gau-11051.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999966 0.000378 -0.000389 -0.008276 Ang= 0.95 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1618.54876933 A.U. after 11 cycles NFock= 11 Conv=0.34D-08 -V/T= 2.0099 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000681318 -0.003874774 0.003114198 2 6 -0.000211373 -0.000156426 -0.003081359 3 6 -0.001474825 0.001669311 0.002409357 4 6 0.000248581 -0.000048645 0.000497868 5 6 0.000146978 0.000915055 -0.000955217 6 6 0.001121273 -0.000652698 -0.001088077 7 6 0.000003711 -0.000994321 -0.000022339 8 6 0.000804814 -0.000167692 0.000410126 9 6 -0.000110421 0.000415161 -0.000081656 10 6 -0.000042934 -0.000025231 -0.000182339 11 6 0.000037554 -0.000342066 0.000147748 12 6 -0.000755644 0.000670692 -0.000029504 13 1 0.000123382 -0.000197914 -0.000104167 14 1 -0.000076913 0.000163111 0.000052963 15 1 0.000029164 -0.000002194 0.000071654 16 1 0.000070391 -0.000145020 0.000090904 17 1 -0.000098629 0.000067152 -0.000114978 18 6 -0.000652113 0.001283183 0.000330707 19 6 0.000112080 -0.000505594 0.000453323 20 6 0.000199275 0.000089618 -0.000135314 21 6 0.000072284 0.000146400 -0.000017945 22 6 -0.000120746 -0.000255247 0.000088651 23 6 -0.000469062 -0.000293194 -0.000842967 24 1 0.000142415 0.000057807 -0.000044105 25 1 -0.000022851 0.000113375 0.000043499 26 1 -0.000071038 0.000004355 0.000025347 27 1 -0.000087990 -0.000096449 0.000060919 28 1 0.000119695 -0.000016415 -0.000023766 29 6 -0.000215786 0.000140719 -0.000314158 30 6 -0.000160780 0.000264910 0.000375673 31 6 0.000050812 -0.000318489 -0.000192570 32 6 0.000150748 0.000029391 0.000084099 33 6 -0.000045069 0.000275834 0.000182794 34 6 0.000081011 -0.000236391 -0.000231260 35 1 0.000157500 0.000047092 0.000160318 36 1 -0.000001707 -0.000098676 -0.000160572 37 1 -0.000073840 -0.000008449 -0.000012607 38 1 -0.000129601 0.000105258 0.000074207 39 1 0.000217382 -0.000102849 -0.000142318 40 6 0.000521085 -0.002794253 -0.000192282 41 6 -0.000959065 -0.000041377 -0.000044052 42 6 -0.000131789 0.000367052 -0.000185633 43 6 0.000102304 -0.000051444 0.000288612 44 6 0.000208049 -0.000177161 0.000097083 45 6 -0.000122988 0.000647315 -0.000540567 46 1 0.000034900 0.000033084 0.000349889 47 1 -0.000151039 0.000059681 -0.000121593 48 1 -0.000006166 -0.000042143 -0.000068668 49 1 0.000087068 -0.000100088 -0.000107761 50 1 0.000030704 0.000088252 0.000234771 51 6 0.000311452 0.005178734 -0.001413419 52 6 0.000647877 -0.000747080 -0.000361642 53 6 -0.000115599 -0.000751722 0.000385909 54 6 0.000018453 0.000065645 0.000378944 55 6 0.000210285 0.000665786 -0.000190887 56 6 0.000327449 -0.001359395 0.000961501 57 1 -0.000725340 0.000012621 0.000521300 58 1 0.000007109 -0.000224423 0.000151568 59 1 -0.000159479 -0.000127122 -0.000283285 60 1 -0.000031142 0.000292121 0.000016253 61 1 0.001058868 -0.000053293 0.000555494 62 6 -0.000245738 0.001278625 -0.000506494 63 6 0.000377691 -0.000352044 -0.000538287 64 6 0.000100662 0.000152003 -0.000000813 65 6 -0.000096205 0.000026155 -0.000005475 66 6 -0.000214708 -0.000246106 -0.000086437 67 6 0.000640469 0.000315982 -0.000154136 68 1 -0.000120466 -0.000037277 -0.000067762 69 1 0.000046879 0.000136079 0.000032216 70 1 0.000059217 -0.000025141 0.000043620 71 1 0.000086467 -0.000089942 0.000063103 72 1 -0.000183673 -0.000018811 -0.000108207 ------------------------------------------------------------------- Cartesian Forces: Max 0.005178734 RMS 0.000711399 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005712204 RMS 0.000620185 Search for a local minimum. Step number 14 out of a maximum of 406 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 DE= -3.03D-04 DEPred=-1.48D-04 R= 2.05D+00 TightC=F SS= 1.41D+00 RLast= 9.22D-02 DXNew= 4.6767D+00 2.7653D-01 Trust test= 2.05D+00 RLast= 9.22D-02 DXMaxT set to 2.78D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00083 0.00710 0.01571 0.02579 0.02611 Eigenvalues --- 0.02612 0.02632 0.02637 0.02646 0.02666 Eigenvalues --- 0.02673 0.02678 0.02686 0.02703 0.02725 Eigenvalues --- 0.02727 0.02736 0.02739 0.02756 0.02761 Eigenvalues --- 0.02765 0.02768 0.02778 0.02783 0.02783 Eigenvalues --- 0.02792 0.02795 0.02799 0.02801 0.02806 Eigenvalues --- 0.02808 0.02817 0.02819 0.02823 0.02826 Eigenvalues --- 0.02827 0.02836 0.02838 0.02840 0.02844 Eigenvalues --- 0.02845 0.02859 0.02859 0.02861 0.02861 Eigenvalues --- 0.02863 0.02864 0.02865 0.02867 0.02867 Eigenvalues --- 0.02867 0.02871 0.02872 0.02872 0.02874 Eigenvalues --- 0.02876 0.02876 0.02878 0.02880 0.02885 Eigenvalues --- 0.02886 0.02888 0.02890 0.02906 0.02922 Eigenvalues --- 0.02929 0.03010 0.03113 0.03692 0.14561 Eigenvalues --- 0.15923 0.15991 0.15999 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 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16002 0.16006 Eigenvalues --- 0.16008 0.16009 0.16021 0.16054 0.21283 Eigenvalues --- 0.21758 0.21992 0.22000 0.22000 0.22000 Eigenvalues --- 0.22000 0.22000 0.22001 0.22001 0.22003 Eigenvalues --- 0.22015 0.22076 0.22309 0.23479 0.23485 Eigenvalues --- 0.23494 0.23515 0.23590 0.24811 0.24911 Eigenvalues --- 0.24969 0.24977 0.24992 0.24996 0.24999 Eigenvalues --- 0.25019 0.25060 0.25239 0.26833 0.28022 Eigenvalues --- 0.32786 0.33124 0.33149 0.33160 0.33175 Eigenvalues --- 0.33212 0.33226 0.33231 0.33243 0.33256 Eigenvalues --- 0.33261 0.33263 0.33266 0.33270 0.33275 Eigenvalues --- 0.33278 0.33280 0.33286 0.33289 0.33297 Eigenvalues --- 0.33300 0.33323 0.33339 0.33352 0.33374 Eigenvalues --- 0.33451 0.33466 0.33703 0.33776 0.34635 Eigenvalues --- 0.38744 0.43272 0.45740 0.48822 0.49620 Eigenvalues --- 0.49785 0.50038 0.50121 0.50132 0.50160 Eigenvalues --- 0.50186 0.50249 0.50291 0.50334 0.50390 Eigenvalues --- 0.50437 0.50707 0.51389 0.52573 0.53085 Eigenvalues --- 0.53713 0.54048 0.54227 0.54577 0.54784 Eigenvalues --- 0.55193 0.55359 0.55449 0.55462 0.55844 Eigenvalues --- 0.56225 0.56243 0.56300 0.56332 0.56404 Eigenvalues --- 0.56478 0.56537 0.56681 0.56718 0.56743 Eigenvalues --- 0.56783 0.56844 0.56949 0.57139 0.57176 Eigenvalues --- 0.57209 0.57738 0.58029 0.58695 0.63190 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 RFO step: Lambda=-2.49033641D-03. DidBck=F Rises=F RFO-DIIS coefs: 1.23223 0.07170 -2.00000 1.22441 0.61609 RFO-DIIS coefs: -0.14443 Iteration 1 RMS(Cart)= 0.07896505 RMS(Int)= 0.00131441 Iteration 2 RMS(Cart)= 0.00277243 RMS(Int)= 0.00004000 Iteration 3 RMS(Cart)= 0.00000311 RMS(Int)= 0.00003998 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003998 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67443 -0.00049 -0.00507 -0.00094 -0.00599 2.66844 R2 2.66266 0.00080 0.00348 0.00180 0.00530 2.66797 R3 2.83534 0.00014 0.00101 -0.00045 0.00056 2.83590 R4 2.66535 -0.00061 0.00171 0.00179 0.00349 2.66884 R5 2.83661 -0.00051 -0.00060 0.00087 0.00027 2.83688 R6 2.66746 0.00063 0.00084 0.00142 0.00223 2.66969 R7 2.83859 -0.00063 -0.00396 0.00276 -0.00120 2.83740 R8 2.66438 0.00086 0.00232 0.00088 0.00319 2.66756 R9 2.83611 -0.00005 -0.00027 0.00111 0.00083 2.83694 R10 2.66786 -0.00076 -0.00110 -0.00034 -0.00143 2.66644 R11 2.83929 -0.00068 -0.00217 0.00001 -0.00216 2.83713 R12 2.83780 -0.00017 -0.00123 0.00168 0.00045 2.83825 R13 2.64823 -0.00004 0.00011 0.00051 0.00062 2.64885 R14 2.64956 -0.00020 -0.00077 0.00014 -0.00063 2.64893 R15 2.63653 -0.00001 -0.00002 -0.00018 -0.00020 2.63633 R16 2.05372 -0.00001 -0.00039 -0.00009 -0.00049 2.05324 R17 2.63678 0.00014 0.00055 -0.00023 0.00032 2.63710 R18 2.05460 -0.00015 -0.00059 0.00019 -0.00039 2.05421 R19 2.63715 0.00015 0.00034 -0.00010 0.00024 2.63739 R20 2.05399 -0.00007 -0.00039 0.00042 0.00003 2.05402 R21 2.63623 -0.00010 0.00003 -0.00053 -0.00050 2.63573 R22 2.05457 -0.00015 -0.00057 0.00023 -0.00034 2.05423 R23 2.05324 0.00006 -0.00002 0.00006 0.00005 2.05329 R24 2.64979 -0.00027 -0.00108 -0.00013 -0.00121 2.64858 R25 2.64690 0.00038 0.00126 0.00063 0.00189 2.64879 R26 2.63570 0.00009 0.00059 -0.00047 0.00012 2.63581 R27 2.05355 -0.00006 -0.00019 0.00003 -0.00016 2.05340 R28 2.63786 -0.00009 -0.00040 -0.00001 -0.00041 2.63745 R29 2.05454 -0.00014 -0.00054 0.00021 -0.00033 2.05421 R30 2.63676 0.00008 0.00059 -0.00029 0.00031 2.63707 R31 2.05399 -0.00007 -0.00036 0.00037 0.00001 2.05400 R32 2.63702 -0.00015 -0.00052 -0.00012 -0.00064 2.63637 R33 2.05450 -0.00012 -0.00049 0.00027 -0.00022 2.05427 R34 2.05397 -0.00014 -0.00044 -0.00016 -0.00060 2.05337 R35 2.64926 0.00003 -0.00016 0.00027 0.00011 2.64938 R36 2.64978 0.00005 -0.00043 0.00069 0.00026 2.65003 R37 2.63628 -0.00007 -0.00012 -0.00011 -0.00024 2.63604 R38 2.05258 0.00006 0.00041 -0.00013 0.00028 2.05285 R39 2.63697 0.00007 0.00046 -0.00041 0.00005 2.63702 R40 2.05457 -0.00015 -0.00055 0.00019 -0.00035 2.05421 R41 2.63736 0.00004 0.00010 -0.00004 0.00006 2.63742 R42 2.05403 -0.00007 -0.00041 0.00041 -0.00001 2.05402 R43 2.63562 0.00002 0.00046 -0.00049 -0.00003 2.63559 R44 2.05452 -0.00014 -0.00053 0.00021 -0.00032 2.05421 R45 2.05283 -0.00006 -0.00005 -0.00023 -0.00028 2.05256 R46 2.64787 0.00035 0.00147 0.00075 0.00222 2.65009 R47 2.65117 -0.00051 -0.00162 -0.00040 -0.00201 2.64916 R48 2.63661 -0.00014 -0.00065 -0.00013 -0.00079 2.63582 R49 2.05341 -0.00009 -0.00056 -0.00002 -0.00058 2.05283 R50 2.63669 0.00017 0.00097 -0.00048 0.00049 2.63718 R51 2.05455 -0.00015 -0.00056 0.00024 -0.00032 2.05423 R52 2.63771 0.00004 -0.00007 -0.00014 -0.00021 2.63750 R53 2.05404 -0.00007 -0.00046 0.00041 -0.00005 2.05400 R54 2.63545 0.00005 0.00056 -0.00050 0.00006 2.63551 R55 2.05457 -0.00015 -0.00054 0.00017 -0.00038 2.05419 R56 2.05350 -0.00015 -0.00045 -0.00026 -0.00071 2.05279 R57 2.64465 0.00041 0.00457 -0.00037 0.00420 2.64885 R58 2.65576 -0.00090 -0.00498 -0.00014 -0.00512 2.65064 R59 2.63713 0.00010 -0.00089 0.00048 -0.00041 2.63671 R60 2.05197 0.00059 0.00047 0.00071 0.00118 2.05315 R61 2.63577 0.00007 0.00153 -0.00085 0.00068 2.63645 R62 2.05469 -0.00019 -0.00076 0.00024 -0.00051 2.05418 R63 2.63782 0.00038 -0.00012 0.00046 0.00035 2.63817 R64 2.05385 -0.00003 -0.00027 0.00044 0.00017 2.05402 R65 2.63409 0.00018 0.00161 -0.00099 0.00063 2.63471 R66 2.05481 -0.00022 -0.00075 0.00011 -0.00065 2.05417 R67 2.05433 -0.00058 -0.00053 -0.00054 -0.00107 2.05325 R68 2.64906 -0.00000 -0.00024 0.00078 0.00055 2.64961 R69 2.65060 -0.00037 -0.00119 -0.00006 -0.00125 2.64936 R70 2.63643 -0.00015 -0.00015 -0.00022 -0.00037 2.63606 R71 2.05329 -0.00011 -0.00020 0.00014 -0.00006 2.05323 R72 2.63703 0.00002 0.00037 -0.00042 -0.00005 2.63698 R73 2.05448 -0.00013 -0.00048 0.00024 -0.00024 2.05424 R74 2.63759 -0.00003 -0.00005 -0.00010 -0.00015 2.63744 R75 2.05399 -0.00007 -0.00037 0.00036 -0.00001 2.05399 R76 2.63523 0.00015 0.00084 -0.00047 0.00037 2.63560 R77 2.05453 -0.00013 -0.00056 0.00026 -0.00030 2.05423 R78 2.05324 -0.00005 -0.00030 0.00000 -0.00030 2.05295 A1 2.09299 -0.00037 0.00095 -0.00107 -0.00013 2.09286 A2 2.09066 0.00247 0.00347 0.00496 0.00820 2.09886 A3 2.09808 -0.00206 -0.00362 -0.00287 -0.00672 2.09136 A4 2.09086 0.00076 0.00292 0.00180 0.00492 2.09578 A5 2.08027 0.00426 0.00944 -0.00039 0.00911 2.08938 A6 2.11128 -0.00499 -0.01247 -0.00087 -0.01329 2.09799 A7 2.09831 -0.00028 -0.00360 -0.00104 -0.00452 2.09379 A8 2.09052 -0.00071 0.00391 -0.00119 0.00276 2.09328 A9 2.09418 0.00100 -0.00033 0.00218 0.00189 2.09607 A10 2.09233 -0.00028 0.00114 -0.00085 0.00040 2.09273 A11 2.09587 0.00029 0.00014 0.00337 0.00353 2.09940 A12 2.09487 -0.00000 -0.00158 -0.00235 -0.00391 2.09097 A13 2.09434 0.00015 0.00071 0.00130 0.00209 2.09643 A14 2.09409 0.00083 0.00197 0.00052 0.00241 2.09651 A15 2.09450 -0.00098 -0.00280 -0.00142 -0.00429 2.09021 A16 2.09704 0.00006 -0.00232 -0.00012 -0.00231 2.09474 A17 2.09570 -0.00011 0.00134 0.00013 0.00138 2.09708 A18 2.09031 0.00006 0.00103 0.00012 0.00105 2.09136 A19 2.11203 -0.00072 -0.00155 -0.00388 -0.00544 2.10659 A20 2.10283 0.00062 0.00170 0.00397 0.00567 2.10850 A21 2.06831 0.00010 -0.00014 -0.00008 -0.00022 2.06810 A22 2.10814 0.00001 0.00031 -0.00009 0.00022 2.10836 A23 2.08217 0.00012 0.00086 0.00087 0.00171 2.08388 A24 2.09285 -0.00013 -0.00116 -0.00073 -0.00190 2.09094 A25 2.09766 -0.00009 -0.00019 -0.00012 -0.00030 2.09736 A26 2.08905 0.00005 -0.00017 0.00050 0.00032 2.08938 A27 2.09647 0.00004 0.00036 -0.00038 -0.00002 2.09645 A28 2.08670 -0.00002 -0.00034 0.00029 -0.00004 2.08665 A29 2.09814 0.00001 0.00023 -0.00011 0.00013 2.09827 A30 2.09835 0.00000 0.00011 -0.00019 -0.00008 2.09827 A31 2.09727 -0.00001 0.00011 -0.00004 0.00007 2.09734 A32 2.09655 0.00000 0.00031 -0.00050 -0.00019 2.09636 A33 2.08936 0.00001 -0.00042 0.00054 0.00012 2.08948 A34 2.10828 0.00001 0.00024 0.00004 0.00027 2.10855 A35 2.08121 0.00018 0.00122 0.00075 0.00197 2.08318 A36 2.09365 -0.00019 -0.00144 -0.00077 -0.00221 2.09144 A37 2.10090 0.00060 0.00087 0.00514 0.00601 2.10691 A38 2.11302 -0.00047 0.00010 -0.00533 -0.00523 2.10779 A39 2.06926 -0.00012 -0.00097 0.00019 -0.00078 2.06848 A40 2.10770 0.00010 0.00071 0.00005 0.00075 2.10846 A41 2.08188 0.00005 0.00044 0.00040 0.00085 2.08273 A42 2.09359 -0.00015 -0.00115 -0.00045 -0.00160 2.09199 A43 2.09731 0.00001 0.00003 -0.00013 -0.00009 2.09722 A44 2.08981 -0.00003 -0.00070 0.00046 -0.00024 2.08957 A45 2.09606 0.00003 0.00066 -0.00033 0.00034 2.09640 A46 2.08678 -0.00000 -0.00026 0.00023 -0.00002 2.08675 A47 2.09811 0.00001 0.00026 -0.00022 0.00004 2.09815 A48 2.09830 -0.00001 -0.00000 -0.00001 -0.00001 2.09828 A49 2.09741 -0.00003 -0.00015 0.00013 -0.00002 2.09739 A50 2.09664 0.00001 0.00009 -0.00020 -0.00012 2.09652 A51 2.08914 0.00002 0.00006 0.00007 0.00013 2.08927 A52 2.10792 0.00005 0.00063 -0.00048 0.00016 2.10807 A53 2.08290 0.00006 0.00019 0.00061 0.00080 2.08370 A54 2.09235 -0.00011 -0.00082 -0.00013 -0.00095 2.09141 A55 2.10983 -0.00009 0.00293 -0.00258 0.00035 2.11019 A56 2.10513 0.00031 -0.00195 0.00363 0.00168 2.10681 A57 2.06822 -0.00022 -0.00098 -0.00106 -0.00204 2.06618 A58 2.10807 0.00018 0.00094 0.00063 0.00156 2.10964 A59 2.08232 0.00010 0.00090 0.00060 0.00150 2.08381 A60 2.09279 -0.00027 -0.00184 -0.00122 -0.00306 2.08973 A61 2.09765 -0.00001 -0.00011 -0.00002 -0.00013 2.09752 A62 2.08896 -0.00000 -0.00020 0.00008 -0.00012 2.08884 A63 2.09657 0.00001 0.00031 -0.00006 0.00026 2.09682 A64 2.08660 -0.00007 -0.00057 -0.00014 -0.00071 2.08589 A65 2.09831 0.00003 0.00020 0.00020 0.00040 2.09870 A66 2.09828 0.00004 0.00037 -0.00006 0.00032 2.09859 A67 2.09765 -0.00001 0.00008 0.00016 0.00024 2.09789 A68 2.09650 0.00001 0.00035 -0.00040 -0.00005 2.09646 A69 2.08902 -0.00000 -0.00043 0.00024 -0.00018 2.08884 A70 2.10816 0.00014 0.00064 0.00044 0.00107 2.10924 A71 2.08180 0.00015 0.00074 0.00128 0.00202 2.08382 A72 2.09322 -0.00029 -0.00137 -0.00172 -0.00310 2.09012 A73 2.10943 -0.00060 -0.00072 -0.00508 -0.00579 2.10364 A74 2.10477 0.00072 0.00183 0.00641 0.00825 2.11302 A75 2.06897 -0.00012 -0.00113 -0.00133 -0.00245 2.06652 A76 2.10746 0.00012 0.00098 0.00077 0.00175 2.10921 A77 2.08190 0.00018 0.00107 0.00079 0.00187 2.08377 A78 2.09380 -0.00030 -0.00204 -0.00156 -0.00359 2.09021 A79 2.09782 -0.00006 -0.00006 -0.00023 -0.00030 2.09752 A80 2.08928 -0.00002 -0.00074 0.00036 -0.00038 2.08890 A81 2.09608 0.00008 0.00081 -0.00013 0.00068 2.09676 A82 2.08729 -0.00013 -0.00110 -0.00009 -0.00119 2.08610 A83 2.09767 0.00010 0.00080 0.00027 0.00108 2.09875 A84 2.09822 0.00003 0.00030 -0.00019 0.00011 2.09833 A85 2.09682 0.00007 0.00080 0.00000 0.00080 2.09762 A86 2.09618 0.00001 0.00077 -0.00060 0.00018 2.09636 A87 2.09017 -0.00009 -0.00157 0.00059 -0.00097 2.08920 A88 2.10800 0.00012 0.00051 0.00087 0.00138 2.10939 A89 2.08012 0.00027 0.00245 0.00085 0.00331 2.08342 A90 2.09506 -0.00039 -0.00296 -0.00174 -0.00469 2.09037 A91 2.14207 -0.00571 -0.02608 -0.00813 -0.03419 2.10788 A92 2.07405 0.00562 0.02638 0.00885 0.03525 2.10930 A93 2.06703 0.00009 -0.00030 -0.00071 -0.00102 2.06601 A94 2.10660 0.00033 0.00204 0.00079 0.00282 2.10943 A95 2.08818 -0.00055 -0.00395 -0.00006 -0.00398 2.08420 A96 2.08831 0.00023 0.00190 -0.00068 0.00125 2.08956 A97 2.10099 -0.00049 -0.00264 -0.00079 -0.00344 2.09755 A98 2.08499 0.00045 0.00283 0.00130 0.00414 2.08912 A99 2.09721 0.00004 -0.00019 -0.00052 -0.00070 2.09651 A100 2.08574 0.00004 0.00012 0.00044 0.00057 2.08630 A101 2.09833 -0.00001 0.00044 -0.00013 0.00031 2.09864 A102 2.09911 -0.00003 -0.00057 -0.00031 -0.00087 2.09824 A103 2.09568 0.00017 0.00171 -0.00027 0.00143 2.09711 A104 2.09832 -0.00025 -0.00109 -0.00120 -0.00229 2.09603 A105 2.08919 0.00008 -0.00062 0.00147 0.00085 2.09004 A106 2.11029 -0.00014 -0.00090 0.00058 -0.00034 2.10996 A107 2.07557 0.00077 0.00613 0.00074 0.00688 2.08245 A108 2.09733 -0.00063 -0.00523 -0.00132 -0.00654 2.09078 A109 2.11379 0.00008 0.00082 -0.00533 -0.00452 2.10927 A110 2.10214 -0.00008 -0.00100 0.00592 0.00490 2.10705 A111 2.06724 0.00000 0.00019 -0.00056 -0.00038 2.06686 A112 2.10908 0.00003 -0.00010 0.00042 0.00033 2.10940 A113 2.08185 0.00018 0.00141 0.00000 0.00141 2.08326 A114 2.09225 -0.00020 -0.00131 -0.00043 -0.00174 2.09051 A115 2.09724 0.00002 0.00018 -0.00021 -0.00002 2.09721 A116 2.08951 -0.00005 -0.00052 -0.00001 -0.00052 2.08899 A117 2.09644 0.00003 0.00033 0.00021 0.00054 2.09698 A118 2.08644 -0.00005 -0.00023 -0.00009 -0.00032 2.08612 A119 2.09821 0.00006 0.00027 0.00032 0.00059 2.09880 A120 2.09854 -0.00001 -0.00003 -0.00023 -0.00026 2.09827 A121 2.09792 -0.00006 -0.00031 0.00045 0.00015 2.09807 A122 2.09642 0.00003 0.00031 -0.00044 -0.00013 2.09630 A123 2.08884 0.00003 -0.00001 -0.00002 -0.00002 2.08882 A124 2.10844 0.00006 0.00027 -0.00001 0.00026 2.10871 A125 2.08162 0.00010 0.00086 0.00121 0.00207 2.08369 A126 2.09312 -0.00017 -0.00113 -0.00121 -0.00234 2.09079 D1 0.01878 -0.00059 -0.01665 -0.00510 -0.02170 -0.00292 D2 3.11856 0.00015 0.02052 0.00940 0.02966 -3.13497 D3 3.10255 0.00005 0.00517 0.01499 0.02035 3.12290 D4 -0.08086 0.00080 0.04233 0.02950 0.07171 -0.00915 D5 0.00869 0.00007 -0.00466 0.00503 0.00034 0.00904 D6 3.13296 0.00027 -0.00103 0.01410 0.01306 -3.13716 D7 -3.07482 -0.00073 -0.02669 -0.01542 -0.04203 -3.11685 D8 0.04944 -0.00053 -0.02307 -0.00634 -0.02931 0.02013 D9 1.89783 0.00012 -0.10161 0.05620 -0.04547 1.85237 D10 -1.23801 -0.00022 -0.10790 0.05138 -0.05657 -1.29459 D11 -1.30176 0.00082 -0.07970 0.07641 -0.00323 -1.30499 D12 1.84558 0.00048 -0.08598 0.07159 -0.01434 1.83125 D13 -0.03159 0.00068 0.02478 0.00120 0.02603 -0.00556 D14 3.09008 0.00133 0.03704 -0.00160 0.03547 3.12556 D15 -3.13060 -0.00031 -0.01235 -0.01358 -0.02613 3.12645 D16 -0.00893 0.00034 -0.00010 -0.01638 -0.01669 -0.02562 D17 1.89792 0.00034 -0.02119 0.02857 0.00740 1.90533 D18 -1.23370 -0.00016 -0.02780 0.02873 0.00093 -1.23276 D19 -1.28599 0.00124 0.01597 0.04331 0.05927 -1.22672 D20 1.86557 0.00074 0.00936 0.04347 0.05281 1.91838 D21 0.01685 -0.00024 -0.01167 0.00278 -0.00894 0.00791 D22 -3.14140 -0.00008 -0.02134 0.01446 -0.00684 3.13494 D23 -3.10478 -0.00087 -0.02389 0.00562 -0.01841 -3.12319 D24 0.02016 -0.00071 -0.03356 0.01730 -0.01631 0.00384 D25 -1.26416 0.00025 0.02929 0.04762 0.07692 -1.18723 D26 1.88266 0.00004 0.02392 0.04855 0.07249 1.95515 D27 1.85756 0.00089 0.04155 0.04478 0.08631 1.94387 D28 -1.27881 0.00067 0.03618 0.04572 0.08187 -1.19693 D29 0.01072 -0.00030 -0.00961 -0.00289 -0.01252 -0.00179 D30 3.12846 -0.00012 -0.01440 0.01623 0.00193 3.13039 D31 -3.11422 -0.00046 -0.00000 -0.01462 -0.01468 -3.12890 D32 0.00352 -0.00027 -0.00479 0.00450 -0.00023 0.00329 D33 1.90429 -0.00021 -0.05099 0.05529 0.00429 1.90858 D34 -1.24130 -0.00019 -0.05029 0.05389 0.00359 -1.23771 D35 -1.25399 -0.00006 -0.06058 0.06700 0.00643 -1.24756 D36 1.88361 -0.00003 -0.05988 0.06560 0.00573 1.88934 D37 -0.02349 0.00039 0.01778 -0.00103 0.01680 -0.00669 D38 3.13537 0.00019 0.01415 -0.01007 0.00412 3.13950 D39 -3.14123 0.00017 0.02243 -0.02019 0.00232 -3.13891 D40 0.01764 -0.00003 0.01880 -0.02923 -0.01036 0.00728 D41 -1.37215 0.00064 -0.06131 0.12492 0.06360 -1.30855 D42 1.76839 0.00074 -0.05759 0.12535 0.06776 1.83615 D43 1.74558 0.00085 -0.06600 0.14408 0.07808 1.82366 D44 -1.39706 0.00094 -0.06228 0.14451 0.08223 -1.31482 D45 1.75252 0.00058 -0.08384 0.13813 0.05427 1.80680 D46 -1.39486 0.00066 -0.08158 0.13931 0.05771 -1.33715 D47 -1.40633 0.00078 -0.08024 0.14716 0.06693 -1.33940 D48 1.72948 0.00087 -0.07798 0.14834 0.07037 1.79985 D49 3.13745 0.00009 0.00189 0.00214 0.00403 3.14148 D50 0.00326 0.00002 0.00092 -0.00353 -0.00263 0.00063 D51 0.00153 0.00001 -0.00032 0.00097 0.00065 0.00218 D52 -3.13266 -0.00006 -0.00130 -0.00471 -0.00601 -3.13867 D53 -3.13582 -0.00008 -0.00374 0.00050 -0.00325 -3.13908 D54 0.01508 -0.00013 -0.00665 -0.00145 -0.00810 0.00698 D55 0.00012 -0.00000 -0.00154 0.00164 0.00009 0.00022 D56 -3.13215 -0.00005 -0.00445 -0.00031 -0.00476 -3.13691 D57 -0.00204 -0.00001 0.00189 -0.00277 -0.00087 -0.00292 D58 3.13905 0.00003 0.00323 -0.00147 0.00175 3.14080 D59 3.13210 0.00006 0.00288 0.00295 0.00582 3.13792 D60 -0.01000 0.00010 0.00422 0.00424 0.00845 -0.00154 D61 0.00087 0.00001 -0.00159 0.00194 0.00035 0.00122 D62 -3.14114 0.00002 -0.00076 0.00183 0.00107 -3.14007 D63 -3.14022 -0.00003 -0.00293 0.00064 -0.00229 3.14068 D64 0.00096 -0.00002 -0.00210 0.00053 -0.00157 -0.00061 D65 0.00078 -0.00000 -0.00026 0.00065 0.00038 0.00116 D66 -3.13998 -0.00004 -0.00173 -0.00019 -0.00191 3.14129 D67 -3.14040 -0.00001 -0.00109 0.00076 -0.00033 -3.14074 D68 0.00202 -0.00005 -0.00256 -0.00007 -0.00263 -0.00061 D69 -0.00128 0.00000 0.00185 -0.00246 -0.00061 -0.00189 D70 3.13094 0.00005 0.00478 -0.00049 0.00429 3.13522 D71 3.13948 0.00004 0.00330 -0.00163 0.00168 3.14116 D72 -0.01149 0.00008 0.00623 0.00034 0.00658 -0.00491 D73 3.14066 0.00005 0.00213 0.00118 0.00334 -3.13918 D74 0.00429 0.00008 0.00192 0.00160 0.00354 0.00783 D75 0.00009 -0.00004 -0.00149 0.00077 -0.00072 -0.00063 D76 -3.13628 -0.00002 -0.00170 0.00119 -0.00052 -3.13679 D77 -3.13982 -0.00004 -0.00258 0.00052 -0.00205 3.14132 D78 0.00766 -0.00007 -0.00475 -0.00028 -0.00502 0.00264 D79 0.00075 0.00006 0.00108 0.00094 0.00202 0.00277 D80 -3.13496 0.00002 -0.00109 0.00014 -0.00095 -3.13592 D81 -0.00100 0.00001 0.00115 -0.00171 -0.00055 -0.00155 D82 3.14139 0.00002 0.00097 -0.00077 0.00019 3.14158 D83 3.13533 -0.00001 0.00137 -0.00212 -0.00075 3.13459 D84 -0.00546 -0.00001 0.00118 -0.00119 -0.00001 -0.00546 D85 0.00107 0.00001 -0.00038 0.00092 0.00053 0.00160 D86 -3.14068 -0.00000 -0.00054 0.00094 0.00040 -3.14028 D87 -3.14133 -0.00000 -0.00019 -0.00002 -0.00021 -3.14154 D88 0.00011 -0.00001 -0.00035 0.00001 -0.00034 -0.00023 D89 -0.00023 0.00001 -0.00002 0.00078 0.00076 0.00052 D90 3.14041 -0.00000 0.00017 0.00001 0.00019 3.14060 D91 3.14151 0.00001 0.00014 0.00076 0.00089 -3.14078 D92 -0.00103 0.00000 0.00033 -0.00001 0.00032 -0.00071 D93 -0.00068 -0.00004 -0.00034 -0.00173 -0.00206 -0.00274 D94 3.13500 -0.00000 0.00184 -0.00092 0.00093 3.13593 D95 -3.14133 -0.00003 -0.00053 -0.00096 -0.00149 3.14036 D96 -0.00565 0.00001 0.00165 -0.00015 0.00150 -0.00415 D97 3.13939 0.00005 0.00086 0.00114 0.00200 3.14139 D98 -0.00573 0.00011 0.00406 0.00403 0.00809 0.00236 D99 0.00171 0.00002 0.00018 0.00249 0.00267 0.00439 D100 3.13978 0.00008 0.00337 0.00539 0.00877 -3.13464 D101 -3.13620 -0.00003 -0.00123 -0.00020 -0.00142 -3.13762 D102 0.00657 -0.00001 -0.00135 0.00301 0.00166 0.00823 D103 0.00150 -0.00001 -0.00054 -0.00157 -0.00210 -0.00061 D104 -3.13893 0.00002 -0.00066 0.00164 0.00099 -3.13794 D105 -0.00372 -0.00001 0.00071 -0.00174 -0.00104 -0.00475 D106 3.14154 -0.00004 -0.00165 -0.00119 -0.00284 3.13870 D107 3.14142 -0.00007 -0.00250 -0.00466 -0.00716 3.13426 D108 0.00350 -0.00010 -0.00487 -0.00410 -0.00897 -0.00547 D109 0.00248 -0.00001 -0.00124 0.00001 -0.00122 0.00125 D110 -3.13925 -0.00000 -0.00111 0.00072 -0.00039 -3.13964 D111 3.14039 0.00002 0.00114 -0.00055 0.00059 3.14098 D112 -0.00134 0.00003 0.00127 0.00016 0.00142 0.00008 D113 0.00071 0.00003 0.00088 0.00091 0.00179 0.00249 D114 3.13870 0.00006 0.00326 0.00079 0.00406 -3.14043 D115 -3.14075 0.00002 0.00075 0.00020 0.00095 -3.13980 D116 -0.00276 0.00005 0.00313 0.00009 0.00322 0.00047 D117 -0.00271 -0.00002 0.00001 -0.00012 -0.00011 -0.00282 D118 3.13770 -0.00004 0.00014 -0.00335 -0.00320 3.13450 D119 -3.14072 -0.00005 -0.00236 -0.00000 -0.00237 3.14009 D120 -0.00031 -0.00007 -0.00223 -0.00323 -0.00546 -0.00577 D121 -3.13864 -0.00005 -0.00141 0.00223 0.00084 -3.13780 D122 0.01022 -0.00013 -0.00548 0.00181 -0.00367 0.00656 D123 -0.00216 0.00016 0.00384 0.00134 0.00518 0.00302 D124 -3.13649 0.00008 -0.00024 0.00092 0.00068 -3.13581 D125 3.14075 0.00008 0.00271 -0.00071 0.00202 -3.14042 D126 0.00301 0.00009 -0.00004 0.00132 0.00131 0.00432 D127 0.00426 -0.00013 -0.00252 0.00021 -0.00231 0.00195 D128 -3.13348 -0.00011 -0.00527 0.00224 -0.00302 -3.13650 D129 -0.00074 -0.00009 -0.00267 -0.00177 -0.00445 -0.00519 D130 -3.13975 -0.00010 -0.00358 -0.00118 -0.00476 3.13867 D131 3.13353 -0.00000 0.00142 -0.00133 0.00010 3.13363 D132 -0.00547 -0.00001 0.00052 -0.00074 -0.00022 -0.00569 D133 0.00160 -0.00002 0.00011 0.00062 0.00073 0.00233 D134 -3.14084 0.00003 0.00112 0.00082 0.00194 -3.13891 D135 3.14060 -0.00001 0.00102 0.00003 0.00104 -3.14154 D136 -0.00185 0.00004 0.00202 0.00023 0.00225 0.00041 D137 0.00048 0.00005 0.00119 0.00093 0.00211 0.00259 D138 3.13780 0.00010 0.00391 0.00068 0.00459 -3.14079 D139 -3.14026 0.00000 0.00018 0.00073 0.00091 -3.13935 D140 -0.00294 0.00005 0.00291 0.00048 0.00339 0.00045 D141 -0.00346 0.00002 0.00004 -0.00135 -0.00131 -0.00477 D142 3.13424 0.00001 0.00279 -0.00339 -0.00058 3.13366 D143 -3.14080 -0.00003 -0.00267 -0.00110 -0.00378 3.13860 D144 -0.00309 -0.00004 0.00008 -0.00315 -0.00306 -0.00615 D145 -3.13749 -0.00023 -0.00231 0.00543 0.00296 -3.13453 D146 -0.01061 0.00018 0.01172 0.00907 0.02071 0.01010 D147 -0.00583 0.00029 0.00415 0.00532 0.00947 0.00364 D148 3.12105 0.00070 0.01818 0.00896 0.02722 -3.13491 D149 3.14072 0.00015 0.00306 -0.00465 -0.00171 3.13901 D150 -0.00101 0.00022 0.00573 -0.00729 -0.00169 -0.00270 D151 0.00867 -0.00029 -0.00341 -0.00445 -0.00783 0.00084 D152 -3.13306 -0.00022 -0.00074 -0.00709 -0.00781 -3.14087 D153 -0.00176 -0.00008 -0.00115 -0.00141 -0.00259 -0.00436 D154 3.13808 0.00003 0.00111 0.00057 0.00168 3.13976 D155 -3.12865 -0.00048 -0.01527 -0.00506 -0.02035 3.13419 D156 0.01120 -0.00037 -0.01301 -0.00308 -0.01608 -0.00488 D157 0.00666 -0.00016 -0.00268 -0.00347 -0.00613 0.00053 D158 -3.13181 -0.00014 -0.00735 -0.00221 -0.00955 -3.14136 D159 -3.13317 -0.00027 -0.00496 -0.00547 -0.01043 3.13959 D160 0.01154 -0.00025 -0.00963 -0.00421 -0.01384 -0.00231 D161 -0.00384 0.00016 0.00341 0.00433 0.00775 0.00391 D162 3.13725 0.00011 0.00221 0.00206 0.00425 3.14150 D163 3.13463 0.00014 0.00809 0.00307 0.01117 -3.13738 D164 -0.00746 0.00009 0.00688 0.00080 0.00767 0.00021 D165 -0.00389 0.00006 -0.00036 -0.00035 -0.00073 -0.00462 D166 3.13784 -0.00001 -0.00301 0.00233 -0.00075 3.13709 D167 3.13819 0.00011 0.00084 0.00191 0.00277 3.14096 D168 -0.00326 0.00004 -0.00181 0.00459 0.00274 -0.00051 D169 -3.13802 -0.00016 -0.00336 -0.00331 -0.00663 3.13854 D170 0.00662 -0.00018 -0.00473 -0.00022 -0.00490 0.00172 D171 -0.00206 0.00018 0.00282 0.00143 0.00424 0.00218 D172 -3.14061 0.00016 0.00145 0.00453 0.00597 -3.13464 D173 -3.14129 0.00015 0.00239 0.00331 0.00576 -3.13553 D174 0.00068 0.00019 0.00348 0.00251 0.00603 0.00671 D175 0.00590 -0.00019 -0.00371 -0.00136 -0.00507 0.00083 D176 -3.13532 -0.00014 -0.00262 -0.00216 -0.00480 -3.14011 D177 -0.00221 -0.00006 -0.00043 -0.00061 -0.00103 -0.00325 D178 3.14009 -0.00004 0.00019 0.00036 0.00055 3.14064 D179 3.13632 -0.00004 0.00094 -0.00372 -0.00276 3.13356 D180 -0.00456 -0.00002 0.00157 -0.00275 -0.00117 -0.00574 D181 0.00270 -0.00006 -0.00113 -0.00031 -0.00145 0.00125 D182 -3.13963 -0.00000 -0.00074 0.00060 -0.00015 -3.13978 D183 -3.13961 -0.00008 -0.00176 -0.00129 -0.00304 3.14054 D184 0.00125 -0.00002 -0.00137 -0.00038 -0.00174 -0.00049 D185 0.00111 0.00005 0.00025 0.00038 0.00062 0.00174 D186 -3.14120 0.00004 -0.00036 0.00023 -0.00013 -3.14133 D187 -3.13974 -0.00001 -0.00014 -0.00053 -0.00067 -3.14042 D188 0.00113 -0.00002 -0.00075 -0.00068 -0.00143 -0.00030 D189 -0.00549 0.00008 0.00221 0.00047 0.00269 -0.00279 D190 3.13573 0.00003 0.00112 0.00128 0.00242 3.13815 D191 3.13682 0.00009 0.00282 0.00062 0.00344 3.14026 D192 -0.00515 0.00004 0.00173 0.00143 0.00317 -0.00198 Item Value Threshold Converged? Maximum Force 0.005712 0.000450 NO RMS Force 0.000620 0.000300 NO Maximum Displacement 0.327183 0.001800 NO RMS Displacement 0.079687 0.001200 NO Predicted change in Energy=-1.066324D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C42H30 Framework group C1[X(C42H30)] Deg. of freedom 210 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.686621 1.231297 -0.004645 2 6 0 1.416167 0.022289 0.000012 3 6 0 0.735507 -1.215137 0.006262 4 6 0 -0.676924 -1.243513 0.014661 5 6 0 -1.405189 -0.034289 0.007111 6 6 0 -0.724896 1.201829 -0.006612 7 6 0 -1.506285 2.484453 -0.017315 8 6 0 -2.117438 2.940281 -1.193542 9 6 0 -2.843841 4.131266 -1.205848 10 6 0 -2.974019 4.885435 -0.038936 11 6 0 -2.371668 4.440827 1.138913 12 6 0 -1.643546 3.251234 1.148066 13 1 0 -1.171888 2.913277 2.066717 14 1 0 -2.467042 5.021325 2.053026 15 1 0 -3.540972 5.812761 -0.047231 16 1 0 -3.309944 4.468572 -2.128145 17 1 0 -2.022777 2.356047 -2.104721 18 6 0 -2.906319 -0.058875 0.001434 19 6 0 -3.612553 -0.387499 -1.163737 20 6 0 -5.007189 -0.408121 -1.171849 21 6 0 -5.719807 -0.101514 -0.011639 22 6 0 -5.027811 0.227324 1.154705 23 6 0 -3.632892 0.249752 1.159686 24 1 0 -3.099797 0.511715 2.069562 25 1 0 -5.573714 0.468582 2.063285 26 1 0 -6.806590 -0.118507 -0.016660 27 1 0 -5.537109 -0.665461 -2.085426 28 1 0 -3.062552 -0.633390 -2.068037 29 6 0 -1.407873 -2.554789 0.012720 30 6 0 -2.099809 -2.995162 1.149764 31 6 0 -2.778980 -4.213584 1.147161 32 6 0 -2.782767 -5.012155 0.002805 33 6 0 -2.101209 -4.583278 -1.137117 34 6 0 -1.419157 -3.366752 -1.130581 35 1 0 -0.885611 -3.043103 -2.019590 36 1 0 -2.098599 -5.197037 -2.034307 37 1 0 -3.313139 -5.960908 -0.001026 38 1 0 -3.306948 -4.537452 2.040481 39 1 0 -2.107331 -2.376061 2.042377 40 6 0 1.514285 -2.498767 -0.009663 41 6 0 2.253302 -2.869636 -1.142335 42 6 0 2.975493 -4.062697 -1.166017 43 6 0 2.976310 -4.904475 -0.052946 44 6 0 2.247455 -4.545039 1.081762 45 6 0 1.521416 -3.354425 1.100764 46 1 0 0.950539 -3.084868 1.984770 47 1 0 2.241997 -5.193221 1.954384 48 1 0 3.540702 -5.833243 -0.069241 49 1 0 3.539657 -4.332929 -2.055045 50 1 0 2.263427 -2.215887 -2.009851 51 6 0 2.916897 0.058855 0.010723 52 6 0 3.635348 -0.319491 1.153296 53 6 0 5.029948 -0.278238 1.168089 54 6 0 5.731366 0.138071 0.036212 55 6 0 5.028084 0.513285 -1.109909 56 6 0 3.634385 0.476104 -1.120012 57 1 0 3.092864 0.773417 -2.013833 58 1 0 5.565429 0.839193 -1.996844 59 1 0 6.817778 0.170392 0.046539 60 1 0 5.568002 -0.574275 2.065020 61 1 0 3.096852 -0.651478 2.036609 62 6 0 1.405664 2.548395 0.012934 63 6 0 1.473954 3.345748 -1.138363 64 6 0 2.139184 4.571736 -1.121225 65 6 0 2.745561 5.024062 0.051348 66 6 0 2.682575 4.240614 1.204665 67 6 0 2.019965 3.013541 1.184181 68 1 0 1.977845 2.407723 2.084968 69 1 0 3.151415 4.583905 2.123372 70 1 0 3.262840 5.979878 0.066811 71 1 0 2.181198 5.174206 -2.025082 72 1 0 0.997568 3.003051 -2.052772 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0969390 0.0967803 0.0533662 Standard basis: 6-31G(d) (6D, 7F) There are 690 symmetry adapted cartesian basis functions of A symmetry. There are 690 symmetry adapted basis functions of A symmetry. 690 basis functions, 1296 primitive gaussians, 690 cartesian basis functions 141 alpha electrons 141 beta electrons nuclear repulsion energy 4596.6485294314 Hartrees. NAtoms= 72 NActive= 72 NUniq= 72 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 690 RedAO= T EigKep= 1.36D-04 NBF= 690 NBsUse= 690 1.00D-06 EigRej= -1.00D+00 NBFU= 690 Initial guess from the checkpoint file: "/scratch/webmo-5066/610743/Gau-11051.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.955024 0.001015 0.000488 -0.296525 Ang= 34.50 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1618.54974339 A.U. after 12 cycles NFock= 12 Conv=0.69D-08 -V/T= 2.0099 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000996909 -0.000643415 -0.000093845 2 6 -0.000837376 -0.000199145 -0.000167474 3 6 0.000360699 0.000295814 0.000638073 4 6 -0.000081638 0.000384048 -0.000012460 5 6 0.000222147 0.000189463 -0.000237644 6 6 -0.000309142 -0.000414668 0.000036815 7 6 -0.000170192 0.000124121 0.000446153 8 6 0.000160636 -0.000092476 -0.000130111 9 6 0.000065882 0.000001258 0.000016580 10 6 0.000017485 -0.000080781 -0.000155820 11 6 -0.000006539 0.000010508 -0.000190744 12 6 -0.000551116 0.000168858 0.000215693 13 1 -0.000039314 0.000013970 0.000059349 14 1 0.000010943 0.000019098 0.000038542 15 1 -0.000006144 0.000009525 0.000073248 16 1 -0.000031979 0.000004244 0.000034791 17 1 0.000154427 -0.000031421 0.000127637 18 6 -0.000301405 -0.000093356 0.000233244 19 6 0.000244894 0.000106157 0.000526216 20 6 0.000094183 -0.000061270 -0.000078893 21 6 0.000169936 0.000095177 -0.000112792 22 6 -0.000100351 -0.000122343 0.000058594 23 6 0.000040757 0.000031136 -0.000476455 24 1 -0.000015765 0.000063043 -0.000009812 25 1 -0.000011226 0.000034620 0.000028897 26 1 -0.000057627 0.000001719 0.000026468 27 1 -0.000045567 -0.000008627 0.000013907 28 1 0.000019210 -0.000023318 0.000006547 29 6 -0.000123205 0.000335439 0.000004783 30 6 0.000008031 -0.000240978 -0.000191773 31 6 -0.000025716 -0.000020425 -0.000000865 32 6 0.000121962 0.000068703 0.000055424 33 6 0.000125960 0.000033416 0.000019790 34 6 -0.000216334 -0.000086168 0.000220576 35 1 -0.000230383 0.000074924 -0.000028338 36 1 -0.000039010 -0.000018434 -0.000008526 37 1 -0.000067522 -0.000004448 -0.000028329 38 1 -0.000021840 0.000024889 -0.000025215 39 1 -0.000132046 -0.000012126 -0.000019176 40 6 -0.000110771 0.000130457 -0.000752518 41 6 -0.000008264 0.000185739 0.000242539 42 6 -0.000043517 0.000061299 -0.000095841 43 6 0.000036413 -0.000117847 0.000170720 44 6 -0.000048897 0.000109779 0.000175783 45 6 0.000207806 -0.000451668 -0.000203743 46 1 -0.000009041 -0.000000505 -0.000038236 47 1 0.000014893 -0.000000346 -0.000074338 48 1 0.000000153 0.000009689 -0.000058645 49 1 -0.000000768 -0.000033505 -0.000029310 50 1 0.000070756 -0.000064407 -0.000036503 51 6 0.000001860 0.000292006 -0.000017319 52 6 -0.000040025 -0.000352785 0.000427697 53 6 0.000326548 -0.000099612 -0.000080623 54 6 -0.000217739 0.000359324 -0.000053285 55 6 -0.000431445 -0.000310001 0.000267311 56 6 0.000497771 0.000014401 -0.000484166 57 1 -0.000107916 -0.000121759 -0.000068410 58 1 0.000113536 0.000036713 -0.000015658 59 1 0.000086166 0.000013902 0.000009494 60 1 0.000035365 -0.000028923 -0.000068785 61 1 0.000119156 0.000061898 -0.000118284 62 6 -0.000235052 0.000491928 -0.000295297 63 6 0.000321212 -0.000195499 -0.000339235 64 6 0.000073517 0.000059265 -0.000007845 65 6 -0.000145523 -0.000113598 0.000031094 66 6 -0.000262572 -0.000024045 -0.000067553 67 6 0.000153264 0.000132331 0.000299377 68 1 0.000071756 0.000021390 0.000249744 69 1 0.000034247 0.000011828 -0.000011414 70 1 0.000059460 0.000021699 0.000030126 71 1 0.000002252 -0.000033167 0.000025584 72 1 0.000042774 -0.000002711 0.000074484 ------------------------------------------------------------------- Cartesian Forces: Max 0.000996909 RMS 0.000206128 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000771763 RMS 0.000188590 Search for a local minimum. Step number 15 out of a maximum of 406 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 DE= -9.74D-04 DEPred=-1.07D-03 R= 9.13D-01 TightC=F SS= 1.41D+00 RLast= 3.10D-01 DXNew= 4.6767D+00 9.3102D-01 Trust test= 9.13D-01 RLast= 3.10D-01 DXMaxT set to 2.78D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00079 0.00750 0.01720 0.02577 0.02609 Eigenvalues --- 0.02614 0.02631 0.02639 0.02645 0.02667 Eigenvalues --- 0.02670 0.02678 0.02686 0.02703 0.02726 Eigenvalues --- 0.02727 0.02732 0.02740 0.02754 0.02761 Eigenvalues --- 0.02765 0.02768 0.02779 0.02783 0.02784 Eigenvalues --- 0.02792 0.02794 0.02799 0.02801 0.02806 Eigenvalues --- 0.02808 0.02816 0.02819 0.02822 0.02827 Eigenvalues --- 0.02827 0.02836 0.02839 0.02840 0.02844 Eigenvalues --- 0.02845 0.02859 0.02859 0.02861 0.02861 Eigenvalues --- 0.02863 0.02864 0.02865 0.02867 0.02867 Eigenvalues --- 0.02867 0.02871 0.02872 0.02872 0.02874 Eigenvalues --- 0.02876 0.02876 0.02878 0.02880 0.02885 Eigenvalues --- 0.02886 0.02887 0.02890 0.02906 0.02921 Eigenvalues --- 0.02929 0.03011 0.03146 0.03681 0.14632 Eigenvalues --- 0.15922 0.15986 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16001 0.16003 0.16007 Eigenvalues --- 0.16007 0.16009 0.16020 0.16053 0.21288 Eigenvalues --- 0.21830 0.21992 0.22000 0.22000 0.22000 Eigenvalues --- 0.22000 0.22001 0.22001 0.22001 0.22003 Eigenvalues --- 0.22015 0.22072 0.22457 0.23479 0.23487 Eigenvalues --- 0.23506 0.23517 0.23596 0.24791 0.24928 Eigenvalues --- 0.24971 0.24983 0.24999 0.24999 0.25001 Eigenvalues --- 0.25025 0.25095 0.25378 0.26838 0.28581 Eigenvalues --- 0.32813 0.33124 0.33150 0.33160 0.33175 Eigenvalues --- 0.33212 0.33228 0.33231 0.33243 0.33256 Eigenvalues --- 0.33261 0.33263 0.33266 0.33271 0.33275 Eigenvalues --- 0.33278 0.33280 0.33286 0.33289 0.33297 Eigenvalues --- 0.33300 0.33326 0.33339 0.33369 0.33388 Eigenvalues --- 0.33450 0.33465 0.33704 0.33775 0.34624 Eigenvalues --- 0.38478 0.43462 0.45673 0.48829 0.49607 Eigenvalues --- 0.49797 0.50045 0.50122 0.50132 0.50176 Eigenvalues --- 0.50186 0.50248 0.50294 0.50333 0.50389 Eigenvalues --- 0.50440 0.50711 0.51392 0.52574 0.53086 Eigenvalues --- 0.53724 0.54077 0.54171 0.54580 0.54785 Eigenvalues --- 0.55206 0.55360 0.55452 0.55465 0.55846 Eigenvalues --- 0.56224 0.56235 0.56298 0.56327 0.56402 Eigenvalues --- 0.56478 0.56534 0.56681 0.56718 0.56743 Eigenvalues --- 0.56783 0.56843 0.56950 0.57142 0.57176 Eigenvalues --- 0.57207 0.57730 0.57983 0.58699 0.64179 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 RFO step: Lambda=-1.62299331D-03. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 7 DidBck=T Rises=F RFO-DIIS coefs: -0.28671 2.16850 -0.96465 -2.00000 2.08287 RFO-DIIS coefs: 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00302210 RMS(Int)= 0.00004114 Iteration 2 RMS(Cart)= 0.00000211 RMS(Int)= 0.00004113 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004113 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66844 -0.00037 0.00147 -0.00139 0.00006 2.66850 R2 2.66797 -0.00074 -0.00255 0.00236 -0.00018 2.66778 R3 2.83590 -0.00011 0.00079 -0.00086 -0.00007 2.83583 R4 2.66884 -0.00007 -0.00123 0.00149 0.00023 2.66907 R5 2.83688 -0.00045 -0.00055 0.00062 0.00007 2.83695 R6 2.66969 -0.00055 -0.00185 0.00203 0.00018 2.66987 R7 2.83740 -0.00071 -0.00338 0.00348 0.00009 2.83749 R8 2.66756 -0.00006 -0.00075 0.00043 -0.00030 2.66726 R9 2.83694 -0.00053 -0.00094 0.00093 -0.00000 2.83694 R10 2.66644 0.00007 -0.00070 0.00089 0.00021 2.66665 R11 2.83713 -0.00009 0.00005 -0.00002 0.00003 2.83716 R12 2.83825 -0.00053 -0.00235 0.00231 -0.00004 2.83821 R13 2.64885 -0.00006 -0.00050 0.00056 0.00005 2.64890 R14 2.64893 -0.00006 -0.00011 0.00017 0.00006 2.64898 R15 2.63633 0.00001 0.00015 -0.00016 -0.00001 2.63631 R16 2.05324 0.00006 0.00008 -0.00007 0.00001 2.05324 R17 2.63710 0.00008 0.00031 -0.00033 -0.00003 2.63707 R18 2.05421 -0.00003 -0.00020 0.00023 0.00003 2.05424 R19 2.63739 0.00002 0.00011 -0.00015 -0.00004 2.63735 R20 2.05402 -0.00007 -0.00050 0.00052 0.00003 2.05404 R21 2.63573 0.00017 0.00065 -0.00064 0.00001 2.63574 R22 2.05423 -0.00003 -0.00022 0.00025 0.00003 2.05426 R23 2.05329 0.00004 0.00004 -0.00006 -0.00002 2.05326 R24 2.64858 0.00015 0.00013 -0.00008 0.00005 2.64862 R25 2.64879 0.00008 -0.00073 0.00072 -0.00001 2.64878 R26 2.63581 0.00012 0.00058 -0.00059 -0.00001 2.63580 R27 2.05340 -0.00002 -0.00002 0.00003 0.00001 2.05340 R28 2.63745 -0.00000 0.00001 -0.00001 0.00000 2.63745 R29 2.05421 -0.00004 -0.00022 0.00025 0.00003 2.05424 R30 2.63707 0.00011 0.00043 -0.00043 -0.00000 2.63706 R31 2.05400 -0.00006 -0.00044 0.00046 0.00002 2.05402 R32 2.63637 -0.00004 0.00008 -0.00008 -0.00000 2.63637 R33 2.05427 -0.00004 -0.00029 0.00032 0.00003 2.05430 R34 2.05337 -0.00004 0.00022 -0.00021 0.00001 2.05338 R35 2.64938 -0.00001 -0.00031 0.00031 -0.00001 2.64937 R36 2.65003 -0.00016 -0.00086 0.00085 -0.00001 2.65002 R37 2.63604 0.00002 0.00014 -0.00013 0.00001 2.63605 R38 2.05285 0.00007 0.00015 -0.00013 0.00002 2.05288 R39 2.63702 0.00018 0.00048 -0.00049 -0.00000 2.63701 R40 2.05421 -0.00003 -0.00018 0.00022 0.00003 2.05425 R41 2.63742 0.00008 -0.00003 0.00003 -0.00000 2.63742 R42 2.05402 -0.00007 -0.00048 0.00051 0.00002 2.05404 R43 2.63559 0.00007 0.00067 -0.00068 -0.00001 2.63558 R44 2.05421 -0.00003 -0.00020 0.00023 0.00002 2.05423 R45 2.05256 0.00019 0.00023 -0.00022 0.00001 2.05257 R46 2.65009 0.00008 -0.00085 0.00087 0.00002 2.65011 R47 2.64916 0.00020 0.00068 -0.00056 0.00012 2.64928 R48 2.63582 -0.00003 0.00009 -0.00011 -0.00002 2.63580 R49 2.05283 -0.00005 -0.00017 0.00020 0.00003 2.05286 R50 2.63718 0.00017 0.00060 -0.00064 -0.00004 2.63714 R51 2.05423 -0.00004 -0.00026 0.00030 0.00003 2.05426 R52 2.63750 0.00002 -0.00004 0.00000 -0.00003 2.63746 R53 2.05400 -0.00006 -0.00047 0.00050 0.00003 2.05403 R54 2.63551 0.00012 0.00073 -0.00073 -0.00001 2.63550 R55 2.05419 -0.00004 -0.00009 0.00011 0.00002 2.05422 R56 2.05279 0.00001 0.00009 -0.00012 -0.00002 2.05277 R57 2.64885 0.00011 0.00059 -0.00061 -0.00003 2.64882 R58 2.65064 -0.00026 -0.00008 0.00017 0.00009 2.65073 R59 2.63671 -0.00023 -0.00093 0.00088 -0.00005 2.63666 R60 2.05315 -0.00000 -0.00062 0.00057 -0.00005 2.05310 R61 2.63645 0.00032 0.00123 -0.00124 -0.00000 2.63645 R62 2.05418 -0.00003 -0.00024 0.00028 0.00005 2.05423 R63 2.63817 -0.00011 -0.00092 0.00082 -0.00009 2.63808 R64 2.05402 -0.00007 -0.00053 0.00055 0.00002 2.05404 R65 2.63471 0.00033 0.00147 -0.00143 0.00005 2.63476 R66 2.05417 -0.00003 -0.00002 0.00006 0.00004 2.05421 R67 2.05325 -0.00008 0.00039 -0.00048 -0.00009 2.05316 R68 2.64961 -0.00021 -0.00088 0.00090 0.00002 2.64963 R69 2.64936 -0.00013 0.00008 -0.00006 0.00002 2.64938 R70 2.63606 0.00003 0.00030 -0.00030 0.00001 2.63607 R71 2.05323 0.00002 -0.00003 0.00006 0.00003 2.05326 R72 2.63698 0.00019 0.00049 -0.00048 0.00000 2.63698 R73 2.05424 -0.00004 -0.00022 0.00025 0.00003 2.05427 R74 2.63744 0.00001 0.00008 -0.00009 -0.00001 2.63743 R75 2.05399 -0.00007 -0.00043 0.00045 0.00002 2.05401 R76 2.63560 0.00019 0.00062 -0.00063 -0.00001 2.63559 R77 2.05423 -0.00003 -0.00029 0.00032 0.00003 2.05426 R78 2.05295 0.00014 -0.00010 0.00012 0.00002 2.05297 A1 2.09286 0.00043 0.00093 -0.00081 0.00017 2.09303 A2 2.09886 -0.00034 -0.00381 0.00375 -0.00002 2.09884 A3 2.09136 -0.00009 0.00243 -0.00261 -0.00015 2.09122 A4 2.09578 -0.00030 -0.00262 0.00223 -0.00014 2.09564 A5 2.08938 0.00037 0.00238 -0.00290 -0.00023 2.08915 A6 2.09799 -0.00008 -0.00048 0.00056 0.00037 2.09836 A7 2.09379 -0.00005 0.00135 -0.00149 -0.00010 2.09369 A8 2.09328 0.00049 0.00138 -0.00178 -0.00034 2.09294 A9 2.09607 -0.00044 -0.00287 0.00324 0.00043 2.09650 A10 2.09273 0.00036 0.00055 -0.00051 0.00014 2.09287 A11 2.09940 -0.00064 -0.00468 0.00547 0.00085 2.10025 A12 2.09097 0.00028 0.00371 -0.00476 -0.00099 2.08997 A13 2.09643 -0.00043 -0.00152 0.00135 -0.00003 2.09640 A14 2.09651 -0.00017 0.00156 -0.00255 -0.00093 2.09558 A15 2.09021 0.00060 -0.00050 0.00140 0.00096 2.09116 A16 2.09474 -0.00000 0.00073 -0.00083 -0.00004 2.09469 A17 2.09708 -0.00077 0.00060 -0.00116 -0.00057 2.09651 A18 2.09136 0.00077 -0.00141 0.00204 0.00062 2.09198 A19 2.10659 0.00006 0.00480 -0.00463 0.00018 2.10677 A20 2.10850 -0.00011 -0.00517 0.00509 -0.00008 2.10841 A21 2.06810 0.00006 0.00036 -0.00045 -0.00009 2.06800 A22 2.10836 0.00001 -0.00006 0.00008 0.00002 2.10838 A23 2.08388 -0.00012 -0.00106 0.00103 -0.00003 2.08385 A24 2.09094 0.00011 0.00111 -0.00111 0.00001 2.09095 A25 2.09736 0.00001 0.00013 -0.00010 0.00003 2.09739 A26 2.08938 -0.00003 -0.00064 0.00065 0.00001 2.08938 A27 2.09645 0.00002 0.00052 -0.00055 -0.00004 2.09641 A28 2.08665 -0.00004 -0.00023 0.00022 -0.00001 2.08664 A29 2.09827 0.00003 0.00006 -0.00005 0.00001 2.09827 A30 2.09827 0.00002 0.00017 -0.00016 0.00000 2.09827 A31 2.09734 0.00001 0.00006 -0.00007 -0.00001 2.09734 A32 2.09636 0.00002 0.00066 -0.00068 -0.00002 2.09634 A33 2.08948 -0.00003 -0.00072 0.00075 0.00002 2.08951 A34 2.10855 -0.00004 -0.00026 0.00031 0.00005 2.10861 A35 2.08318 -0.00003 -0.00090 0.00082 -0.00009 2.08310 A36 2.09144 0.00007 0.00115 -0.00112 0.00003 2.09147 A37 2.10691 -0.00018 -0.00680 0.00661 -0.00019 2.10672 A38 2.10779 0.00028 0.00685 -0.00666 0.00019 2.10798 A39 2.06848 -0.00010 -0.00005 0.00006 0.00000 2.06848 A40 2.10846 0.00000 -0.00014 0.00015 0.00000 2.10846 A41 2.08273 0.00000 -0.00049 0.00047 -0.00002 2.08271 A42 2.09199 -0.00001 0.00063 -0.00061 0.00002 2.09201 A43 2.09722 0.00005 0.00013 -0.00013 -0.00001 2.09721 A44 2.08957 -0.00005 -0.00058 0.00060 0.00003 2.08959 A45 2.09640 0.00001 0.00045 -0.00047 -0.00002 2.09638 A46 2.08675 -0.00005 -0.00023 0.00023 -0.00000 2.08675 A47 2.09815 0.00004 0.00024 -0.00024 0.00000 2.09815 A48 2.09828 0.00002 -0.00001 0.00001 0.00000 2.09829 A49 2.09739 0.00002 -0.00014 0.00017 0.00003 2.09742 A50 2.09652 -0.00000 0.00025 -0.00027 -0.00002 2.09650 A51 2.08927 -0.00002 -0.00010 0.00009 -0.00001 2.08926 A52 2.10807 0.00009 0.00045 -0.00047 -0.00002 2.10805 A53 2.08370 -0.00009 -0.00075 0.00075 0.00000 2.08371 A54 2.09141 -0.00000 0.00029 -0.00027 0.00002 2.09143 A55 2.11019 -0.00010 0.00387 -0.00393 -0.00006 2.11013 A56 2.10681 -0.00019 -0.00508 0.00508 -0.00000 2.10681 A57 2.06618 0.00030 0.00122 -0.00116 0.00006 2.06624 A58 2.10964 -0.00019 -0.00076 0.00073 -0.00003 2.10961 A59 2.08381 -0.00001 -0.00070 0.00060 -0.00010 2.08372 A60 2.08973 0.00021 0.00146 -0.00134 0.00012 2.08985 A61 2.09752 0.00001 0.00007 -0.00009 -0.00002 2.09751 A62 2.08884 -0.00002 -0.00009 0.00012 0.00003 2.08886 A63 2.09682 0.00001 0.00002 -0.00003 -0.00001 2.09681 A64 2.08589 0.00004 0.00017 -0.00015 0.00002 2.08591 A65 2.09870 -0.00002 -0.00022 0.00021 -0.00001 2.09869 A66 2.09859 -0.00001 0.00005 -0.00006 -0.00001 2.09858 A67 2.09789 -0.00005 -0.00022 0.00023 0.00001 2.09790 A68 2.09646 0.00005 0.00048 -0.00049 -0.00001 2.09644 A69 2.08884 0.00000 -0.00025 0.00025 0.00000 2.08884 A70 2.10924 -0.00010 -0.00046 0.00042 -0.00005 2.10919 A71 2.08382 -0.00010 -0.00171 0.00166 -0.00004 2.08378 A72 2.09012 0.00020 0.00218 -0.00209 0.00009 2.09021 A73 2.10364 0.00057 0.00630 -0.00621 0.00011 2.10375 A74 2.11302 -0.00066 -0.00758 0.00759 0.00002 2.11304 A75 2.06652 0.00009 0.00125 -0.00138 -0.00013 2.06639 A76 2.10921 -0.00006 -0.00082 0.00089 0.00007 2.10928 A77 2.08377 -0.00005 -0.00134 0.00127 -0.00006 2.08370 A78 2.09021 0.00011 0.00215 -0.00216 -0.00001 2.09020 A79 2.09752 0.00004 0.00038 -0.00038 -0.00000 2.09752 A80 2.08890 -0.00004 -0.00041 0.00045 0.00004 2.08895 A81 2.09676 -0.00000 0.00003 -0.00007 -0.00004 2.09672 A82 2.08610 0.00001 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-0.00365 0.00375 0.00011 -3.13542 D174 0.00671 0.00006 -0.00269 0.00280 0.00012 0.00683 D175 0.00083 -0.00001 0.00045 -0.00057 -0.00012 0.00071 D176 -3.14011 0.00009 0.00140 -0.00151 -0.00011 -3.14023 D177 -0.00325 0.00001 0.00072 -0.00066 0.00006 -0.00319 D178 3.14064 -0.00001 -0.00018 0.00027 0.00009 3.14073 D179 3.13356 0.00004 0.00381 -0.00405 -0.00024 3.13332 D180 -0.00574 0.00002 0.00292 -0.00312 -0.00020 -0.00594 D181 0.00125 -0.00001 0.00008 -0.00012 -0.00005 0.00121 D182 -3.13978 -0.00002 -0.00057 0.00061 0.00004 -3.13974 D183 3.14054 0.00001 0.00098 -0.00106 -0.00008 3.14046 D184 -0.00049 0.00000 0.00033 -0.00033 0.00000 -0.00049 D185 0.00174 -0.00000 -0.00059 0.00055 -0.00005 0.00169 D186 -3.14133 -0.00002 0.00017 -0.00005 0.00011 -3.14122 D187 -3.14042 0.00001 0.00005 -0.00018 -0.00013 -3.14054 D188 -0.00030 -0.00001 0.00081 -0.00078 0.00003 -0.00027 D189 -0.00279 0.00001 0.00033 -0.00020 0.00013 -0.00266 D190 3.13815 -0.00009 -0.00063 0.00075 0.00012 3.13827 D191 3.14026 0.00002 -0.00043 0.00040 -0.00003 3.14024 D192 -0.00198 -0.00008 -0.00139 0.00135 -0.00004 -0.00202 Item Value Threshold Converged? Maximum Force 0.000772 0.000450 NO RMS Force 0.000189 0.000300 YES Maximum Displacement 0.011861 0.001800 NO RMS Displacement 0.003022 0.001200 NO Predicted change in Energy=-6.627177D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C42H30 Framework group C1[X(C42H30)] Deg. of freedom 210 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.959656 1.032414 -0.004501 2 6 0 1.380948 -0.315377 0.000795 3 6 0 0.425451 -1.355521 0.006665 4 6 0 -0.953269 -1.047032 0.014589 5 6 0 -1.373073 0.300527 0.007520 6 6 0 -0.418269 1.339494 -0.006159 7 6 0 -0.871344 2.771400 -0.017088 8 6 0 -1.354378 3.360414 -1.193784 9 6 0 -1.775543 4.690342 -1.206172 10 6 0 -1.723726 5.453336 -0.038902 11 6 0 -1.246421 4.877445 1.139361 12 6 0 -0.823069 3.548506 1.148574 13 1 0 -0.446750 3.107464 2.067506 14 1 0 -1.201854 5.463604 2.053772 15 1 0 -2.053033 6.489170 -0.047273 16 1 0 -2.146288 5.129535 -2.128859 17 1 0 -1.400426 2.770868 -2.105299 18 6 0 -2.837322 0.632232 0.002574 19 6 0 -3.601522 0.480859 -1.162561 20 6 0 -4.961420 0.790871 -1.170182 21 6 0 -5.581047 1.256365 -0.009451 22 6 0 -4.830696 1.411031 1.156910 23 6 0 -3.470081 1.102760 1.161412 24 1 0 -2.890005 1.230232 2.071338 25 1 0 -5.303890 1.773742 2.065916 26 1 0 -6.641008 1.496987 -0.014060 27 1 0 -5.537371 0.667035 -2.083770 28 1 0 -3.125457 0.112597 -2.067258 29 6 0 -1.976132 -2.145881 0.011621 30 6 0 -2.754660 -2.407928 1.147751 31 6 0 -3.705266 -3.428803 1.144150 32 6 0 -3.898429 -4.203412 -0.000377 33 6 0 -3.132973 -3.949772 -1.139510 34 6 0 -2.180088 -2.931385 -1.132020 35 1 0 -1.583768 -2.744458 -2.020405 36 1 0 -3.276109 -4.546433 -2.036834 37 1 0 -4.640143 -4.997959 -0.005004 38 1 0 -4.296427 -3.617040 2.036785 39 1 0 -2.614996 -1.804782 2.040408 40 6 0 0.877119 -2.787419 -0.009801 41 6 0 1.507646 -3.322674 -1.142320 42 6 0 1.926034 -4.653034 -1.166370 43 6 0 1.726438 -5.471434 -0.053785 44 6 0 1.103137 -4.949803 1.080821 45 6 0 0.680380 -3.620914 1.100160 46 1 0 0.189460 -3.223899 1.984116 47 1 0 0.943497 -5.578604 1.953054 48 1 0 2.054291 -6.507621 -0.070401 49 1 0 2.410518 -5.049075 -2.055270 50 1 0 1.673192 -2.689601 -2.009454 51 6 0 2.847463 -0.636213 0.012795 52 6 0 3.454683 -1.175373 1.155310 53 6 0 4.819220 -1.466141 1.170955 54 6 0 5.600414 -1.226987 0.040036 55 6 0 5.007279 -0.694365 -1.105982 56 6 0 3.644545 -0.399770 -1.116956 57 1 0 3.189775 0.018416 -2.010688 58 1 0 5.607351 -0.504370 -1.992249 59 1 0 6.663413 -1.453642 0.051010 60 1 0 5.270895 -1.882224 2.067919 61 1 0 2.852175 -1.370612 2.038058 62 6 0 1.971152 2.140827 0.011922 63 6 0 2.227699 2.896953 -1.140643 64 6 0 3.165062 3.929901 -1.124823 65 6 0 3.860706 4.227437 0.047685 66 6 0 3.612623 3.483565 1.202241 67 6 0 2.677478 2.449009 1.183121 68 1 0 2.491932 1.872300 2.084903 69 1 0 4.148899 3.707488 2.120926 70 1 0 4.590168 5.033105 0.062137 71 1 0 3.349579 4.503508 -2.029619 72 1 0 1.683947 2.675550 -2.054910 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0969562 0.0967591 0.0533652 Standard basis: 6-31G(d) (6D, 7F) There are 690 symmetry adapted cartesian basis functions of A symmetry. There are 690 symmetry adapted basis functions of A symmetry. 690 basis functions, 1296 primitive gaussians, 690 cartesian basis functions 141 alpha electrons 141 beta electrons nuclear repulsion energy 4596.6078312907 Hartrees. NAtoms= 72 NActive= 72 NUniq= 72 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 690 RedAO= T EigKep= 1.36D-04 NBF= 690 NBsUse= 690 1.00D-06 EigRej= -1.00D+00 NBFU= 690 Initial guess from the checkpoint file: "/scratch/webmo-5066/610743/Gau-11051.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.992805 -0.000021 0.000070 0.119742 Ang= -13.75 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1618.54975448 A.U. after 8 cycles NFock= 8 Conv=0.32D-08 -V/T= 2.0099 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000951605 -0.000644849 0.000013532 2 6 -0.000754689 -0.000231948 -0.000163668 3 6 0.000301267 0.000336129 0.000624042 4 6 -0.000097421 0.000384058 0.000065500 5 6 0.000141218 0.000129355 -0.000335953 6 6 -0.000207889 -0.000374421 0.000024966 7 6 -0.000108944 0.000091491 0.000394265 8 6 0.000190551 -0.000109241 -0.000099703 9 6 0.000080807 0.000019713 0.000012163 10 6 0.000010292 -0.000078692 -0.000177323 11 6 -0.000012097 -0.000011990 -0.000185332 12 6 -0.000501544 0.000179022 0.000229930 13 1 -0.000036024 -0.000001393 0.000057226 14 1 0.000006327 0.000031075 0.000046843 15 1 -0.000003275 0.000011971 0.000082012 16 1 -0.000032300 -0.000001986 0.000043568 17 1 0.000161806 -0.000028672 0.000124787 18 6 -0.000377692 -0.000039093 0.000109969 19 6 0.000220566 0.000103870 0.000471828 20 6 0.000096138 -0.000045307 -0.000070145 21 6 0.000174934 0.000088276 -0.000110644 22 6 -0.000090480 -0.000139935 0.000053673 23 6 -0.000008588 0.000052178 -0.000525459 24 1 -0.000015571 0.000061770 -0.000010592 25 1 -0.000013734 0.000041891 0.000033602 26 1 -0.000066470 0.000002532 0.000028616 27 1 -0.000051516 -0.000016213 0.000019626 28 1 0.000021342 -0.000032836 0.000008918 29 6 -0.000173596 0.000343453 0.000104414 30 6 -0.000022856 -0.000253813 -0.000148515 31 6 -0.000020383 -0.000039165 -0.000009438 32 6 0.000126566 0.000076535 0.000051534 33 6 0.000132957 0.000045541 0.000025831 34 6 -0.000251667 -0.000104041 0.000278103 35 1 -0.000226625 0.000078026 -0.000014618 36 1 -0.000037124 -0.000024437 -0.000016254 37 1 -0.000076773 -0.000004498 -0.000028331 38 1 -0.000031242 0.000034322 -0.000026802 39 1 -0.000117465 0.000000492 0.000000226 40 6 -0.000062760 0.000072205 -0.000725101 41 6 -0.000011785 0.000201885 0.000193067 42 6 -0.000042591 0.000074829 -0.000082877 43 6 0.000036079 -0.000116376 0.000199821 44 6 -0.000022049 0.000106278 0.000173101 45 6 0.000210229 -0.000422596 -0.000261507 46 1 0.000003322 -0.000009872 -0.000040853 47 1 0.000008224 0.000001152 -0.000082092 48 1 -0.000000076 0.000004840 -0.000067683 49 1 0.000002129 -0.000042555 -0.000042203 50 1 0.000075577 -0.000065078 -0.000030086 51 6 0.000026204 0.000389933 -0.000043124 52 6 -0.000038409 -0.000383376 0.000380949 53 6 0.000294478 -0.000117540 -0.000044902 54 6 -0.000206771 0.000340244 -0.000022752 55 6 -0.000395808 -0.000269931 0.000233226 56 6 0.000489335 -0.000009046 -0.000421553 57 1 -0.000108275 -0.000101301 -0.000082619 58 1 0.000119410 0.000023955 -0.000014911 59 1 0.000085028 0.000009229 -0.000003460 60 1 0.000039986 -0.000015134 -0.000076783 61 1 0.000136910 0.000052808 -0.000100006 62 6 -0.000282478 0.000467355 -0.000323731 63 6 0.000329908 -0.000201946 -0.000342343 64 6 0.000073648 0.000067274 0.000001594 65 6 -0.000153627 -0.000112541 0.000028691 66 6 -0.000274320 -0.000043082 -0.000081359 67 6 0.000182547 0.000145783 0.000316420 68 1 0.000066101 0.000029540 0.000252285 69 1 0.000040180 0.000020952 -0.000011287 70 1 0.000064407 0.000020433 0.000037333 71 1 0.000007422 -0.000041141 0.000030656 72 1 0.000027413 -0.000006350 0.000071689 ------------------------------------------------------------------- Cartesian Forces: Max 0.000951605 RMS 0.000200862 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001019065 RMS 0.000193935 Search for a local minimum. Step number 16 out of a maximum of 406 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 DE= -1.11D-05 DEPred=-6.63D-06 R= 1.67D+00 TightC=F SS= 1.41D+00 RLast= 7.81D-03 DXNew= 4.6767D+00 2.3432D-02 Trust test= 1.67D+00 RLast= 7.81D-03 DXMaxT set to 2.78D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00081 0.00784 0.01701 0.02377 0.02578 Eigenvalues --- 0.02613 0.02614 0.02633 0.02645 0.02667 Eigenvalues --- 0.02671 0.02680 0.02686 0.02703 0.02709 Eigenvalues --- 0.02729 0.02735 0.02737 0.02758 0.02760 Eigenvalues --- 0.02765 0.02769 0.02779 0.02782 0.02789 Eigenvalues --- 0.02792 0.02794 0.02799 0.02800 0.02806 Eigenvalues --- 0.02811 0.02817 0.02819 0.02824 0.02827 Eigenvalues --- 0.02835 0.02837 0.02839 0.02843 0.02844 Eigenvalues --- 0.02856 0.02859 0.02859 0.02861 0.02861 Eigenvalues --- 0.02863 0.02864 0.02866 0.02866 0.02867 Eigenvalues --- 0.02868 0.02871 0.02872 0.02872 0.02874 Eigenvalues --- 0.02875 0.02878 0.02880 0.02882 0.02885 Eigenvalues --- 0.02885 0.02887 0.02890 0.02905 0.02921 Eigenvalues --- 0.03002 0.03088 0.03161 0.03706 0.14596 Eigenvalues --- 0.15868 0.15966 0.15991 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 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16001 0.16002 0.16006 Eigenvalues --- 0.16008 0.16009 0.16018 0.16051 0.21038 Eigenvalues --- 0.21291 0.21987 0.21994 0.22000 0.22000 Eigenvalues --- 0.22000 0.22000 0.22001 0.22002 0.22004 Eigenvalues --- 0.22011 0.22062 0.22208 0.23448 0.23484 Eigenvalues --- 0.23494 0.23514 0.23568 0.24722 0.24854 Eigenvalues --- 0.24936 0.24978 0.24984 0.24999 0.25000 Eigenvalues --- 0.25021 0.25082 0.25356 0.27884 0.32746 Eigenvalues --- 0.33122 0.33148 0.33160 0.33174 0.33211 Eigenvalues --- 0.33225 0.33228 0.33243 0.33256 0.33261 Eigenvalues --- 0.33263 0.33266 0.33270 0.33274 0.33277 Eigenvalues --- 0.33280 0.33286 0.33289 0.33296 0.33300 Eigenvalues --- 0.33325 0.33338 0.33366 0.33384 0.33450 Eigenvalues --- 0.33457 0.33665 0.33764 0.34566 0.37139 Eigenvalues --- 0.38598 0.43988 0.45679 0.48859 0.49644 Eigenvalues --- 0.49744 0.50024 0.50107 0.50127 0.50164 Eigenvalues --- 0.50205 0.50245 0.50271 0.50332 0.50382 Eigenvalues --- 0.50442 0.50655 0.51384 0.52587 0.53083 Eigenvalues --- 0.53976 0.54136 0.54416 0.54770 0.55200 Eigenvalues --- 0.55358 0.55450 0.55463 0.55662 0.55928 Eigenvalues --- 0.56233 0.56296 0.56305 0.56344 0.56452 Eigenvalues --- 0.56477 0.56596 0.56683 0.56721 0.56762 Eigenvalues --- 0.56788 0.56871 0.56978 0.57150 0.57189 Eigenvalues --- 0.57210 0.57748 0.58583 0.58690 0.64522 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 RFO step: Lambda=-1.61882397D-03. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DidBck=F Rises=F En-DIIS coefs: 0.88579 0.00000 0.11421 0.00000 0.00000 En-DIIS coefs: 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.15393197 RMS(Int)= 0.01002157 Iteration 2 RMS(Cart)= 0.03425899 RMS(Int)= 0.00051398 Iteration 3 RMS(Cart)= 0.00093685 RMS(Int)= 0.00001056 Iteration 4 RMS(Cart)= 0.00000078 RMS(Int)= 0.00001056 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66850 -0.00036 0.00068 0.00048 0.00114 2.66964 R2 2.66778 -0.00063 -0.00058 0.00166 0.00108 2.66886 R3 2.83583 -0.00007 -0.00006 -0.00145 -0.00151 2.83432 R4 2.66907 -0.00019 -0.00043 0.00150 0.00106 2.67013 R5 2.83695 -0.00048 -0.00004 0.00088 0.00084 2.83779 R6 2.66987 -0.00072 -0.00028 0.00188 0.00160 2.67147 R7 2.83749 -0.00078 0.00013 0.00313 0.00325 2.84074 R8 2.66726 0.00016 -0.00033 0.00049 0.00017 2.66743 R9 2.83694 -0.00052 -0.00009 0.00005 -0.00004 2.83689 R10 2.66665 -0.00014 0.00014 0.00117 0.00132 2.66797 R11 2.83716 -0.00011 0.00024 -0.00021 0.00004 2.83719 R12 2.83821 -0.00052 -0.00005 0.00149 0.00144 2.83965 R13 2.64890 -0.00008 -0.00008 0.00066 0.00058 2.64949 R14 2.64898 -0.00008 0.00007 0.00039 0.00046 2.64944 R15 2.63631 0.00001 0.00002 -0.00022 -0.00020 2.63612 R16 2.05324 0.00007 0.00006 -0.00020 -0.00014 2.05310 R17 2.63707 0.00010 -0.00003 -0.00015 -0.00018 2.63689 R18 2.05424 -0.00004 0.00004 0.00004 0.00009 2.05433 R19 2.63735 0.00004 -0.00002 0.00003 0.00001 2.63736 R20 2.05404 -0.00008 -0.00001 0.00026 0.00025 2.05429 R21 2.63574 0.00017 0.00006 -0.00059 -0.00053 2.63521 R22 2.05426 -0.00005 0.00003 0.00007 0.00010 2.05436 R23 2.05326 0.00005 -0.00000 -0.00024 -0.00025 2.05302 R24 2.64862 0.00013 0.00013 0.00035 0.00048 2.64910 R25 2.64878 0.00008 -0.00021 0.00076 0.00054 2.64932 R26 2.63580 0.00011 -0.00001 -0.00061 -0.00062 2.63518 R27 2.05340 -0.00003 0.00002 -0.00017 -0.00015 2.05325 R28 2.63745 0.00000 0.00005 0.00022 0.00027 2.63772 R29 2.05424 -0.00005 0.00003 0.00007 0.00010 2.05435 R30 2.63706 0.00011 -0.00003 -0.00028 -0.00031 2.63675 R31 2.05402 -0.00007 -0.00000 0.00022 0.00021 2.05423 R32 2.63637 -0.00004 0.00007 -0.00012 -0.00005 2.63632 R33 2.05430 -0.00005 0.00002 0.00010 0.00012 2.05442 R34 2.05338 -0.00004 0.00007 -0.00044 -0.00037 2.05300 R35 2.64937 -0.00001 -0.00001 0.00051 0.00050 2.64987 R36 2.65002 -0.00015 -0.00003 0.00083 0.00081 2.65083 R37 2.63605 0.00001 0.00003 -0.00010 -0.00007 2.63598 R38 2.05288 0.00004 -0.00003 -0.00022 -0.00025 2.05262 R39 2.63701 0.00018 -0.00001 -0.00031 -0.00032 2.63670 R40 2.05425 -0.00005 0.00004 0.00005 0.00009 2.05433 R41 2.63742 0.00008 -0.00001 0.00023 0.00023 2.63765 R42 2.05404 -0.00008 -0.00000 0.00024 0.00024 2.05428 R43 2.63558 0.00007 0.00000 -0.00068 -0.00068 2.63490 R44 2.05423 -0.00004 0.00003 0.00005 0.00008 2.05432 R45 2.05257 0.00019 0.00003 -0.00035 -0.00032 2.05225 R46 2.65011 0.00007 -0.00026 0.00085 0.00059 2.65070 R47 2.64928 0.00015 0.00022 -0.00006 0.00016 2.64944 R48 2.63580 -0.00002 0.00009 -0.00008 0.00001 2.63581 R49 2.05286 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-0.00348 -0.00287 -0.00854 D121 -3.13800 0.00001 -0.00007 0.00223 0.00215 -3.13585 D122 0.00641 0.00000 0.00044 0.00268 0.00311 0.00952 D123 0.00305 -0.00004 -0.00060 0.00064 0.00005 0.00310 D124 -3.13573 -0.00005 -0.00009 0.00109 0.00101 -3.13472 D125 -3.14017 -0.00002 -0.00026 -0.00094 -0.00121 -3.14137 D126 0.00436 -0.00002 -0.00015 0.00215 0.00199 0.00635 D127 0.00197 0.00003 0.00026 0.00066 0.00092 0.00289 D128 -3.13669 0.00003 0.00037 0.00375 0.00412 -3.13257 D129 -0.00523 0.00002 0.00051 -0.00123 -0.00072 -0.00595 D130 3.13875 0.00001 0.00053 -0.00080 -0.00026 3.13849 D131 3.13354 0.00003 -0.00000 -0.00168 -0.00168 3.13186 D132 -0.00567 0.00002 0.00002 -0.00125 -0.00123 -0.00689 D133 0.00233 0.00001 -0.00008 0.00051 0.00043 0.00275 D134 -3.13890 -0.00001 -0.00022 0.00059 0.00036 -3.13853 D135 3.14153 0.00002 -0.00011 0.00008 -0.00003 3.14150 D136 0.00030 -0.00000 -0.00025 0.00015 -0.00009 0.00021 D137 0.00265 -0.00002 -0.00025 0.00078 0.00053 0.00319 D138 -3.14084 -0.00002 -0.00052 0.00017 -0.00035 -3.14119 D139 -3.13931 0.00000 -0.00011 0.00070 0.00060 -3.13871 D140 0.00039 -0.00000 -0.00038 0.00009 -0.00029 0.00010 D141 -0.00484 -0.00001 0.00016 -0.00138 -0.00122 -0.00606 D142 3.13381 -0.00000 0.00005 -0.00448 -0.00443 3.12938 D143 3.13865 0.00000 0.00043 -0.00077 -0.00034 3.13831 D144 -0.00589 0.00000 0.00032 -0.00387 -0.00355 -0.00944 D145 -3.13438 -0.00006 -0.00036 0.00751 0.00715 -3.12723 D146 0.00974 -0.00001 -0.00232 0.00928 0.00696 0.01669 D147 0.00350 -0.00005 -0.00107 0.00287 0.00180 0.00530 D148 -3.13557 -0.00001 -0.00303 0.00464 0.00161 -3.13396 D149 3.13892 0.00004 0.00021 -0.00707 -0.00687 3.13205 D150 -0.00301 0.00009 0.00023 -0.00756 -0.00733 -0.01034 D151 0.00104 0.00003 0.00087 -0.00242 -0.00155 -0.00051 D152 -3.14089 0.00008 0.00089 -0.00291 -0.00202 3.14028 D153 -0.00437 0.00002 0.00030 -0.00050 -0.00020 -0.00457 D154 3.13967 0.00002 -0.00018 0.00077 0.00059 3.14025 D155 3.13469 -0.00002 0.00227 -0.00227 -0.00000 3.13469 D156 -0.00446 -0.00003 0.00179 -0.00100 0.00079 -0.00367 D157 0.00064 0.00003 0.00069 -0.00237 -0.00168 -0.00104 D158 -3.14103 0.00002 0.00105 -0.00181 -0.00076 3.14140 D159 3.13978 0.00003 0.00117 -0.00364 -0.00247 3.13731 D160 -0.00189 0.00003 0.00153 -0.00308 -0.00155 -0.00344 D161 0.00385 -0.00005 -0.00088 0.00281 0.00193 0.00578 D162 3.14156 -0.00000 -0.00049 0.00013 -0.00036 3.14120 D163 -3.13766 -0.00004 -0.00124 0.00225 0.00100 -3.13665 D164 0.00005 0.00000 -0.00086 -0.00042 -0.00128 -0.00124 D165 -0.00472 0.00001 0.00009 -0.00039 -0.00030 -0.00502 D166 3.13720 -0.00004 0.00007 0.00010 0.00017 3.13738 D167 3.14074 -0.00003 -0.00029 0.00228 0.00199 -3.14046 D168 -0.00051 -0.00008 -0.00031 0.00277 0.00246 0.00194 D169 3.13834 0.00004 0.00078 -0.00235 -0.00157 3.13677 D170 0.00181 0.00001 0.00055 0.00103 0.00158 0.00339 D171 0.00221 0.00000 -0.00049 0.00063 0.00014 0.00235 D172 -3.13432 -0.00003 -0.00072 0.00401 0.00329 -3.13102 D173 -3.13542 -0.00005 -0.00067 0.00366 0.00299 -3.13243 D174 0.00683 0.00006 -0.00070 0.00306 0.00236 0.00919 D175 0.00071 -0.00001 0.00059 0.00063 0.00122 0.00193 D176 -3.14023 0.00010 0.00056 0.00004 0.00059 -3.13963 D177 -0.00319 0.00000 0.00011 -0.00117 -0.00106 -0.00424 D178 3.14073 -0.00001 -0.00007 -0.00012 -0.00019 3.14054 D179 3.13332 0.00004 0.00034 -0.00457 -0.00422 3.12910 D180 -0.00594 0.00002 0.00016 -0.00352 -0.00336 -0.00930 D181 0.00121 -0.00001 0.00017 0.00043 0.00060 0.00181 D182 -3.13974 -0.00002 0.00001 0.00101 0.00102 -3.13872 D183 3.14046 0.00001 0.00036 -0.00062 -0.00026 3.14019 D184 -0.00049 0.00000 0.00020 -0.00005 0.00015 -0.00034 D185 0.00169 -0.00000 -0.00007 0.00082 0.00075 0.00245 D186 -3.14122 -0.00002 0.00000 -0.00011 -0.00011 -3.14133 D187 -3.14054 0.00001 0.00009 0.00025 0.00034 -3.14021 D188 -0.00027 -0.00001 0.00016 -0.00069 -0.00053 -0.00079 D189 -0.00266 0.00001 -0.00032 -0.00136 -0.00169 -0.00435 D190 3.13827 -0.00010 -0.00029 -0.00076 -0.00105 3.13721 D191 3.14024 0.00002 -0.00039 -0.00043 -0.00082 3.13941 D192 -0.00202 -0.00008 -0.00036 0.00017 -0.00019 -0.00221 Item Value Threshold Converged? Maximum Force 0.001019 0.000450 NO RMS Force 0.000194 0.000300 YES Maximum Displacement 0.871100 0.001800 NO RMS Displacement 0.179610 0.001200 NO Predicted change in Energy=-1.309923D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C42H30 Framework group C1[X(C42H30)] Deg. of freedom 210 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.293476 0.553089 0.009860 2 6 0 1.135301 -0.850737 0.014060 3 6 0 -0.158829 -1.417865 0.004826 4 6 0 -1.296815 -0.579140 0.009465 5 6 0 -1.137472 0.823373 0.004829 6 6 0 0.155749 1.389719 -0.004940 7 6 0 0.321146 2.882807 -0.042006 8 6 0 -0.159138 3.624791 -1.130363 9 6 0 -0.006091 5.010687 -1.173019 10 6 0 0.623848 5.679369 -0.122716 11 6 0 1.103891 4.951994 0.967360 12 6 0 0.956655 3.565796 1.004573 13 1 0 1.341278 3.004311 1.851383 14 1 0 1.596582 5.464228 1.789979 15 1 0 0.740334 6.759758 -0.153471 16 1 0 -0.382683 5.568583 -2.026672 17 1 0 -0.653763 3.110858 -1.949877 18 6 0 -2.346415 1.713431 0.024534 19 6 0 -3.273764 1.696246 -1.026608 20 6 0 -4.392961 2.527805 -1.004962 21 6 0 -4.607297 3.387396 0.073684 22 6 0 -3.693045 3.411162 1.127471 23 6 0 -2.570727 2.582931 1.101170 24 1 0 -1.858465 2.611547 1.921008 25 1 0 -3.851056 4.077457 1.971855 26 1 0 -5.481059 4.033822 0.092562 27 1 0 -5.100030 2.502120 -1.830318 28 1 0 -3.117342 1.021683 -1.863895 29 6 0 -2.678318 -1.166422 0.023873 30 6 0 -3.528567 -0.964435 1.120495 31 6 0 -4.813361 -1.507281 1.139593 32 6 0 -5.274783 -2.256055 0.056435 33 6 0 -4.440847 -2.458862 -1.044307 34 6 0 -3.154731 -1.920481 -1.058787 35 1 0 -2.509219 -2.091755 -1.915166 36 1 0 -4.791023 -3.039570 -1.893975 37 1 0 -6.276968 -2.677022 0.068825 38 1 0 -5.454923 -1.341524 2.001407 39 1 0 -3.181107 -0.373057 1.962741 40 6 0 -0.319810 -2.912049 -0.030927 41 6 0 0.101500 -3.643405 -1.151266 42 6 0 -0.048683 -5.029278 -1.199257 43 6 0 -0.617483 -5.710570 -0.122708 44 6 0 -1.037496 -4.995099 0.999730 45 6 0 -0.892721 -3.608989 1.042253 46 1 0 -1.232573 -3.058445 1.914747 47 1 0 -1.481498 -5.516866 1.843706 48 1 0 -0.732584 -6.790977 -0.157475 49 1 0 0.281901 -5.576880 -2.078308 50 1 0 0.553671 -3.121799 -1.990056 51 6 0 2.352953 -1.729376 0.033944 52 6 0 2.656266 -2.517858 1.151666 53 6 0 3.797916 -3.320555 1.173805 54 6 0 4.654311 -3.352249 0.073731 55 6 0 4.360802 -2.576533 -1.049762 56 6 0 3.223232 -1.771855 -1.066540 57 1 0 3.001855 -1.167400 -1.941750 58 1 0 5.022850 -2.594656 -1.911748 59 1 0 5.543793 -3.976992 0.090169 60 1 0 4.015395 -3.923792 2.051684 61 1 0 1.992325 -2.505379 2.011348 62 6 0 2.664630 1.160950 0.014107 63 6 0 3.122467 1.891279 -1.092395 64 6 0 4.393866 2.464935 -1.095024 65 6 0 5.229454 2.322225 0.013222 66 6 0 4.784468 1.600206 1.121753 67 6 0 3.515180 1.023210 1.120494 68 1 0 3.178530 0.459502 1.985897 69 1 0 5.427847 1.483480 1.990275 70 1 0 6.219632 2.770794 0.014192 71 1 0 4.729488 3.026248 -1.963413 72 1 0 2.472284 2.015906 -1.953746 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0976005 0.0969181 0.0530761 Standard basis: 6-31G(d) (6D, 7F) There are 690 symmetry adapted cartesian basis functions of A symmetry. There are 690 symmetry adapted basis functions of A symmetry. 690 basis functions, 1296 primitive gaussians, 690 cartesian basis functions 141 alpha electrons 141 beta electrons nuclear repulsion energy 4606.4188051322 Hartrees. NAtoms= 72 NActive= 72 NUniq= 72 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 690 RedAO= T EigKep= 1.37D-04 NBF= 690 NBsUse= 690 1.00D-06 EigRej= -1.00D+00 NBFU= 690 Initial guess from the checkpoint file: "/scratch/webmo-5066/610743/Gau-11051.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.978650 0.002442 -0.005311 0.205453 Ang= 23.72 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1618.54971446 A.U. after 14 cycles NFock= 14 Conv=0.68D-08 -V/T= 2.0099 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000749665 -0.000331690 -0.000047212 2 6 -0.001248595 -0.000652103 -0.000194579 3 6 0.000287843 0.000756500 0.001636834 4 6 0.000182666 0.000205728 0.000905600 5 6 0.001726013 -0.000670680 -0.001092450 6 6 -0.000610144 -0.000270400 -0.002514522 7 6 0.000280951 0.000256414 0.002162360 8 6 -0.000786978 0.000889474 -0.001044552 9 6 0.000181437 0.000259233 0.000288133 10 6 -0.000045313 -0.000164399 -0.000595494 11 6 -0.000007855 -0.000154696 0.000001999 12 6 0.000298667 -0.000984538 -0.000243487 13 1 0.000288203 0.000105426 -0.000407735 14 1 0.000018705 0.000044865 0.000172016 15 1 -0.000003357 0.000026770 0.000127670 16 1 -0.000045223 0.000027589 0.000151943 17 1 0.000028381 -0.000386828 -0.000166019 18 6 -0.001765428 0.000062722 0.000338193 19 6 0.000256594 0.000873299 -0.000649575 20 6 0.000032656 0.000051641 -0.000007828 21 6 0.000516802 0.000153802 -0.000257074 22 6 -0.000450053 -0.000437047 0.000201857 23 6 0.001252732 -0.000662506 -0.000267415 24 1 0.000311718 0.000177371 -0.000063157 25 1 -0.000047783 0.000062887 0.000109641 26 1 -0.000108773 0.000008425 0.000036782 27 1 -0.000156868 0.000002273 0.000069586 28 1 0.000177915 -0.000275802 -0.000464866 29 6 -0.000957552 0.000387162 0.000983853 30 6 0.000127775 -0.000722897 0.001059996 31 6 -0.000254408 -0.000282874 -0.000202182 32 6 0.000379744 0.000309136 0.000156457 33 6 0.000409250 0.000067640 0.000080949 34 6 -0.000475080 -0.000053107 0.000340643 35 1 -0.000116317 0.000035117 -0.000112207 36 1 -0.000084574 -0.000024883 -0.000066291 37 1 -0.000148481 -0.000015429 -0.000033484 38 1 -0.000096145 0.000054785 -0.000035260 39 1 -0.000066745 0.000055326 0.000185630 40 6 -0.000370976 -0.000073814 -0.001532558 41 6 -0.000105858 0.000384757 0.000240042 42 6 -0.000108775 0.000174616 -0.000145851 43 6 0.000118400 -0.000244523 0.000515021 44 6 -0.000030118 0.000234134 0.000388089 45 6 0.000137178 -0.000805078 -0.000544921 46 1 -0.000073481 -0.000064006 -0.000084634 47 1 0.000014792 -0.000033636 -0.000157163 48 1 -0.000007357 -0.000011667 -0.000144578 49 1 0.000010958 -0.000078140 -0.000117180 50 1 0.000157215 -0.000138063 -0.000072817 51 6 0.000361289 0.001459583 0.000106591 52 6 -0.000162972 -0.000836923 0.000932578 53 6 0.000610995 -0.000325578 -0.000056958 54 6 -0.000510365 0.000696356 -0.000027861 55 6 -0.000695661 -0.000470413 0.000444191 56 6 0.001152092 0.000219618 -0.000181051 57 1 -0.000285789 -0.000153436 -0.000143546 58 1 0.000257516 0.000093947 -0.000043496 59 1 0.000148972 0.000026105 -0.000052265 60 1 0.000105605 -0.000045705 -0.000178247 61 1 0.000295742 0.000011359 -0.000209475 62 6 -0.000420223 0.001062693 0.000005669 63 6 -0.000557097 0.000281347 0.000028926 64 6 0.000365040 0.000326412 0.000097656 65 6 -0.000447792 -0.000277039 -0.000060032 66 6 -0.000491817 -0.000129608 -0.000142830 67 6 0.000363728 -0.000222877 0.000268811 68 1 0.000026357 0.000156019 0.000105060 69 1 0.000118582 0.000033039 -0.000012510 70 1 0.000111924 0.000036273 0.000063646 71 1 0.000036166 -0.000052648 0.000082872 72 1 -0.000156313 -0.000016808 0.000084067 ------------------------------------------------------------------- Cartesian Forces: Max 0.002514522 RMS 0.000507477 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004644164 RMS 0.000604800 Search for a local minimum. Step number 17 out of a maximum of 406 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 16 17 DE= 4.00D-05 DEPred=-1.31D-03 R=-3.06D-02 Trust test=-3.06D-02 RLast= 7.87D-01 DXMaxT set to 1.39D+00 ITU= -1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00646 0.00784 0.01704 0.02362 0.02576 Eigenvalues --- 0.02612 0.02618 0.02635 0.02643 0.02666 Eigenvalues --- 0.02672 0.02679 0.02697 0.02698 0.02712 Eigenvalues --- 0.02730 0.02735 0.02748 0.02759 0.02763 Eigenvalues --- 0.02767 0.02769 0.02780 0.02782 0.02789 Eigenvalues --- 0.02792 0.02794 0.02799 0.02801 0.02807 Eigenvalues --- 0.02811 0.02817 0.02820 0.02824 0.02828 Eigenvalues --- 0.02835 0.02836 0.02840 0.02843 0.02845 Eigenvalues --- 0.02856 0.02859 0.02859 0.02861 0.02861 Eigenvalues --- 0.02863 0.02864 0.02866 0.02867 0.02867 Eigenvalues --- 0.02868 0.02871 0.02872 0.02872 0.02874 Eigenvalues --- 0.02876 0.02878 0.02880 0.02883 0.02885 Eigenvalues --- 0.02885 0.02887 0.02890 0.02905 0.02920 Eigenvalues --- 0.02995 0.03089 0.03129 0.03616 0.14592 Eigenvalues --- 0.15858 0.15967 0.15989 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16004 0.16005 Eigenvalues --- 0.16008 0.16010 0.16020 0.16045 0.20969 Eigenvalues --- 0.21314 0.21987 0.21994 0.21999 0.22000 Eigenvalues --- 0.22000 0.22000 0.22001 0.22001 0.22004 Eigenvalues --- 0.22010 0.22068 0.22203 0.23443 0.23487 Eigenvalues --- 0.23490 0.23522 0.23569 0.24748 0.24854 Eigenvalues --- 0.24929 0.24977 0.24983 0.25000 0.25015 Eigenvalues --- 0.25020 0.25083 0.25296 0.28181 0.32757 Eigenvalues --- 0.33122 0.33149 0.33160 0.33174 0.33210 Eigenvalues --- 0.33225 0.33226 0.33243 0.33256 0.33261 Eigenvalues --- 0.33263 0.33266 0.33269 0.33274 0.33277 Eigenvalues --- 0.33280 0.33286 0.33289 0.33296 0.33299 Eigenvalues --- 0.33324 0.33338 0.33365 0.33373 0.33449 Eigenvalues --- 0.33461 0.33666 0.33763 0.34568 0.37320 Eigenvalues --- 0.38548 0.43972 0.45639 0.48866 0.49649 Eigenvalues --- 0.49965 0.50041 0.50115 0.50133 0.50192 Eigenvalues --- 0.50206 0.50259 0.50333 0.50347 0.50380 Eigenvalues --- 0.50465 0.50664 0.51444 0.52694 0.53100 Eigenvalues --- 0.54013 0.54095 0.54454 0.54827 0.55192 Eigenvalues --- 0.55349 0.55449 0.55462 0.55719 0.55957 Eigenvalues --- 0.56229 0.56300 0.56340 0.56360 0.56450 Eigenvalues --- 0.56478 0.56589 0.56687 0.56722 0.56770 Eigenvalues --- 0.56794 0.56873 0.56997 0.57142 0.57208 Eigenvalues --- 0.57210 0.57750 0.58369 0.58629 0.64156 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-1.62591109D-03. DIIS inversion failure, remove point 9. RFO-DIIS uses 8 points instead of 9 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 7 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.52705 0.17006 0.00000 0.30290 0.00000 En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.11425928 RMS(Int)= 0.00405960 Iteration 2 RMS(Cart)= 0.00736888 RMS(Int)= 0.00002618 Iteration 3 RMS(Cart)= 0.00003280 RMS(Int)= 0.00002209 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002209 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66964 0.00016 0.00125 -0.00309 -0.00186 2.66779 R2 2.66886 0.00220 -0.00206 0.00289 0.00080 2.66966 R3 2.83432 0.00066 0.00056 0.00074 0.00130 2.83563 R4 2.67013 -0.00165 -0.00163 -0.00013 -0.00176 2.66838 R5 2.83779 -0.00069 -0.00050 -0.00119 -0.00169 2.83610 R6 2.67147 -0.00144 -0.00149 -0.00107 -0.00253 2.66894 R7 2.84074 -0.00176 -0.00120 -0.00317 -0.00437 2.83637 R8 2.66743 0.00340 -0.00095 0.00372 0.00280 2.67023 R9 2.83689 -0.00010 -0.00023 -0.00066 -0.00089 2.83600 R10 2.66797 0.00279 -0.00026 0.00093 0.00067 2.66864 R11 2.83719 0.00052 0.00063 -0.00091 -0.00028 2.83691 R12 2.83965 -0.00044 -0.00081 -0.00104 -0.00184 2.83781 R13 2.64949 0.00076 -0.00048 0.00035 -0.00013 2.64936 R14 2.64944 0.00077 -0.00004 -0.00014 -0.00018 2.64926 R15 2.63612 -0.00022 0.00016 -0.00027 -0.00011 2.63600 R16 2.05310 -0.00036 0.00021 -0.00049 -0.00028 2.05283 R17 2.63689 0.00025 -0.00000 0.00032 0.00032 2.63721 R18 2.05433 -0.00009 0.00007 -0.00035 -0.00028 2.05405 R19 2.63736 0.00016 -0.00006 0.00014 0.00007 2.63743 R20 2.05429 -0.00013 -0.00014 -0.00030 -0.00044 2.05386 R21 2.63521 0.00007 0.00040 0.00002 0.00042 2.63563 R22 2.05436 -0.00011 0.00005 -0.00036 -0.00032 2.05404 R23 2.05302 -0.00044 0.00011 -0.00025 -0.00014 2.05288 R24 2.64910 0.00090 0.00013 0.00003 0.00015 2.64926 R25 2.64932 0.00091 -0.00082 0.00126 0.00044 2.64976 R26 2.63518 0.00004 0.00026 0.00032 0.00059 2.63576 R27 2.05325 -0.00049 0.00012 -0.00053 -0.00041 2.05283 R28 2.63772 0.00003 -0.00000 -0.00037 -0.00037 2.63735 R29 2.05435 -0.00011 0.00004 -0.00036 -0.00032 2.05403 R30 2.63675 0.00025 0.00005 0.00030 0.00035 2.63710 R31 2.05423 -0.00011 -0.00011 -0.00027 -0.00038 2.05385 R32 2.63632 -0.00028 0.00022 -0.00058 -0.00036 2.63596 R33 2.05442 -0.00011 0.00000 -0.00034 -0.00033 2.05409 R34 2.05300 -0.00035 0.00036 -0.00063 -0.00027 2.05273 R35 2.64987 0.00043 -0.00027 0.00013 -0.00014 2.64973 R36 2.65083 0.00000 -0.00045 -0.00032 -0.00078 2.65005 R37 2.63598 -0.00017 0.00010 -0.00027 -0.00017 2.63581 R38 2.05262 -0.00011 0.00003 0.00022 0.00025 2.05288 R39 2.63670 0.00041 0.00014 0.00037 0.00050 2.63720 R40 2.05433 -0.00010 0.00006 -0.00034 -0.00029 2.05404 R41 2.63765 0.00005 -0.00013 0.00000 -0.00012 2.63753 R42 2.05428 -0.00015 -0.00012 -0.00033 -0.00045 2.05384 R43 2.63490 0.00031 0.00033 0.00031 0.00064 2.63555 R44 2.05432 -0.00008 0.00005 -0.00032 -0.00027 2.05405 R45 2.05225 0.00009 0.00023 0.00037 0.00060 2.05285 R46 2.65070 0.00008 -0.00096 0.00074 -0.00022 2.65049 R47 2.64944 0.00020 0.00050 -0.00066 -0.00017 2.64927 R48 2.63581 0.00003 0.00024 -0.00042 -0.00018 2.63563 R49 2.05286 -0.00011 0.00017 -0.00047 -0.00030 2.05255 R50 2.63659 0.00048 0.00012 0.00065 0.00078 2.63737 R51 2.05441 -0.00011 0.00002 -0.00038 -0.00036 2.05405 R52 2.63763 0.00008 -0.00000 -0.00008 -0.00009 2.63754 R53 2.05428 -0.00014 -0.00011 -0.00032 -0.00044 2.05384 R54 2.63484 0.00031 0.00030 0.00035 0.00064 2.63549 R55 2.05422 -0.00007 0.00010 -0.00030 -0.00020 2.05402 R56 2.05263 0.00006 0.00029 -0.00015 0.00013 2.05277 R57 2.64764 0.00054 -0.00071 0.00229 0.00158 2.64923 R58 2.65253 -0.00044 0.00067 -0.00316 -0.00249 2.65004 R59 2.63763 -0.00041 -0.00032 -0.00078 -0.00110 2.63653 R60 2.05279 0.00013 -0.00020 0.00031 0.00011 2.05290 R61 2.63519 0.00073 0.00039 0.00111 0.00150 2.63669 R62 2.05439 -0.00011 0.00007 -0.00045 -0.00039 2.05400 R63 2.63894 -0.00008 -0.00048 -0.00010 -0.00058 2.63836 R64 2.05429 -0.00015 -0.00018 -0.00023 -0.00041 2.05389 R65 2.63334 0.00053 0.00047 0.00106 0.00153 2.63487 R66 2.05421 -0.00006 0.00018 -0.00042 -0.00024 2.05397 R67 2.05309 -0.00009 0.00039 -0.00022 0.00017 2.05325 R68 2.65057 0.00017 -0.00062 -0.00030 -0.00091 2.64965 R69 2.65000 0.00012 0.00008 -0.00068 -0.00060 2.64940 R70 2.63584 -0.00013 0.00022 -0.00024 -0.00003 2.63582 R71 2.05294 -0.00013 0.00016 -0.00014 0.00002 2.05296 R72 2.63668 0.00042 0.00016 0.00030 0.00046 2.63714 R73 2.05435 -0.00010 0.00003 -0.00031 -0.00028 2.05407 R74 2.63762 0.00002 -0.00004 -0.00011 -0.00015 2.63746 R75 2.05422 -0.00013 -0.00010 -0.00029 -0.00039 2.05383 R76 2.63481 0.00039 0.00026 0.00057 0.00083 2.63564 R77 2.05441 -0.00010 0.00001 -0.00034 -0.00033 2.05408 R78 2.05279 -0.00004 0.00017 0.00004 0.00021 2.05300 A1 2.09266 0.00011 0.00016 0.00128 0.00151 2.09417 A2 2.10027 -0.00252 -0.00315 -0.00339 -0.00632 2.09395 A3 2.09025 0.00241 0.00254 0.00205 0.00482 2.09506 A4 2.09598 0.00044 -0.00161 0.00125 -0.00035 2.09564 A5 2.08366 0.00250 -0.00009 0.00641 0.00645 2.09011 A6 2.10354 -0.00294 0.00146 -0.00773 -0.00614 2.09740 A7 2.09338 0.00112 0.00154 -0.00115 0.00035 2.09373 A8 2.09115 -0.00040 0.00011 0.00355 0.00365 2.09480 A9 2.09854 -0.00072 -0.00167 -0.00222 -0.00389 2.09465 A10 2.09280 0.00018 -0.00013 0.00152 0.00141 2.09421 A11 2.10449 -0.00464 -0.00334 -0.00796 -0.01129 2.09321 A12 2.08589 0.00446 0.00342 0.00644 0.00986 2.09575 A13 2.09671 -0.00121 -0.00077 -0.00131 -0.00207 2.09464 A14 2.09220 0.00157 0.00115 0.00387 0.00506 2.09726 A15 2.09423 -0.00036 -0.00044 -0.00254 -0.00295 2.09128 A16 2.09463 -0.00064 0.00074 -0.00139 -0.00070 2.09393 A17 2.09462 0.00047 0.00065 0.00044 0.00116 2.09578 A18 2.09390 0.00017 -0.00142 0.00091 -0.00044 2.09347 A19 2.10282 0.00043 0.00346 -0.00064 0.00282 2.10564 A20 2.11241 0.00031 -0.00358 0.00152 -0.00206 2.11035 A21 2.06796 -0.00074 0.00012 -0.00088 -0.00076 2.06720 A22 2.10822 0.00040 0.00000 0.00078 0.00079 2.10901 A23 2.08421 -0.00016 -0.00068 0.00006 -0.00061 2.08360 A24 2.09075 -0.00024 0.00067 -0.00085 -0.00018 2.09058 A25 2.09741 0.00013 0.00007 -0.00010 -0.00002 2.09738 A26 2.08962 -0.00019 -0.00021 -0.00031 -0.00052 2.08910 A27 2.09615 0.00006 0.00014 0.00040 0.00055 2.09670 A28 2.08683 -0.00022 -0.00007 -0.00051 -0.00058 2.08624 A29 2.09825 0.00010 -0.00003 0.00029 0.00026 2.09852 A30 2.09811 0.00011 0.00010 0.00022 0.00032 2.09843 A31 2.09741 0.00018 -0.00005 0.00034 0.00029 2.09769 A32 2.09594 0.00006 0.00025 0.00024 0.00049 2.09644 A33 2.08983 -0.00023 -0.00020 -0.00058 -0.00078 2.08905 A34 2.10853 0.00025 -0.00006 0.00037 0.00031 2.10884 A35 2.08352 0.00007 -0.00077 0.00101 0.00024 2.08376 A36 2.09113 -0.00031 0.00082 -0.00137 -0.00055 2.09058 A37 2.11246 0.00016 -0.00448 0.00157 -0.00291 2.10955 A38 2.10202 0.00081 0.00435 0.00044 0.00478 2.10680 A39 2.06871 -0.00097 0.00013 -0.00201 -0.00188 2.06683 A40 2.10829 0.00033 -0.00015 0.00088 0.00074 2.10902 A41 2.08311 0.00007 -0.00044 0.00070 0.00026 2.08337 A42 2.09177 -0.00039 0.00059 -0.00158 -0.00099 2.09078 A43 2.09725 0.00022 0.00001 0.00046 0.00047 2.09772 A44 2.08994 -0.00024 -0.00010 -0.00086 -0.00096 2.08898 A45 2.09598 0.00003 0.00009 0.00040 0.00049 2.09648 A46 2.08690 -0.00021 -0.00006 -0.00065 -0.00071 2.08619 A47 2.09793 0.00012 0.00009 0.00041 0.00050 2.09843 A48 2.09835 0.00008 -0.00003 0.00024 0.00021 2.09856 A49 2.09760 0.00009 -0.00009 -0.00007 -0.00016 2.09744 A50 2.09646 0.00001 0.00006 0.00016 0.00022 2.09668 A51 2.08912 -0.00011 0.00003 -0.00009 -0.00006 2.08906 A52 2.10760 0.00054 0.00017 0.00138 0.00155 2.10916 A53 2.08399 -0.00016 -0.00038 -0.00017 -0.00054 2.08345 A54 2.09159 -0.00038 0.00020 -0.00121 -0.00101 2.09058 A55 2.10499 0.00061 0.00234 0.00225 0.00458 2.10957 A56 2.11230 -0.00058 -0.00311 -0.00189 -0.00501 2.10729 A57 2.06586 -0.00002 0.00078 -0.00031 0.00046 2.06632 A58 2.10963 -0.00002 -0.00047 0.00011 -0.00036 2.10927 A59 2.08388 -0.00002 -0.00050 0.00069 0.00020 2.08407 A60 2.08967 0.00005 0.00098 -0.00081 0.00017 2.08983 A61 2.09765 0.00008 -0.00002 0.00021 0.00019 2.09784 A62 2.08873 -0.00010 0.00009 -0.00029 -0.00020 2.08853 A63 2.09680 0.00002 -0.00007 0.00008 0.00001 2.09681 A64 2.08587 -0.00005 0.00023 -0.00025 -0.00002 2.08585 A65 2.09884 0.00002 -0.00019 0.00007 -0.00011 2.09872 A66 2.09848 0.00003 -0.00004 0.00018 0.00014 2.09862 A67 2.09808 -0.00002 -0.00016 -0.00018 -0.00034 2.09774 A68 2.09617 0.00009 0.00015 0.00039 0.00054 2.09671 A69 2.08893 -0.00007 0.00001 -0.00021 -0.00020 2.08874 A70 2.10926 0.00004 -0.00034 0.00043 0.00008 2.10934 A71 2.08463 -0.00015 -0.00100 -0.00012 -0.00112 2.08351 A72 2.08927 0.00011 0.00136 -0.00030 0.00106 2.09033 A73 2.10027 0.00098 0.00337 0.00083 0.00419 2.10446 A74 2.11724 -0.00126 -0.00449 -0.00059 -0.00508 2.11215 A75 2.06567 0.00028 0.00112 -0.00023 0.00089 2.06657 A76 2.10970 -0.00016 -0.00075 0.00024 -0.00051 2.10919 A77 2.08447 -0.00009 -0.00091 0.00030 -0.00060 2.08386 A78 2.08901 0.00025 0.00165 -0.00054 0.00112 2.09013 A79 2.09731 0.00008 0.00019 0.00011 0.00030 2.09761 A80 2.08927 -0.00013 -0.00005 -0.00052 -0.00057 2.08870 A81 2.09660 0.00005 -0.00014 0.00041 0.00028 2.09688 A82 2.08618 -0.00005 0.00033 -0.00061 -0.00029 2.08589 A83 2.09878 0.00001 -0.00035 0.00045 0.00011 2.09889 A84 2.09822 0.00004 0.00002 0.00016 0.00018 2.09840 A85 2.09771 0.00005 -0.00029 0.00053 0.00024 2.09795 A86 2.09581 0.00012 0.00021 0.00058 0.00078 2.09659 A87 2.08967 -0.00017 0.00008 -0.00111 -0.00102 2.08864 A88 2.10978 -0.00019 -0.00059 -0.00004 -0.00064 2.10914 A89 2.08374 0.00002 -0.00117 0.00146 0.00030 2.08404 A90 2.08965 0.00017 0.00177 -0.00141 0.00035 2.09000 A91 2.11225 -0.00118 0.00834 -0.01458 -0.00624 2.10600 A92 2.10605 0.00071 -0.00918 0.01398 0.00479 2.11084 A93 2.06485 0.00047 0.00084 0.00063 0.00148 2.06633 A94 2.10990 -0.00019 -0.00108 0.00068 -0.00038 2.10952 A95 2.08583 -0.00025 0.00044 -0.00253 -0.00208 2.08374 A96 2.08745 0.00044 0.00062 0.00183 0.00246 2.08991 A97 2.09772 -0.00000 0.00097 -0.00133 -0.00036 2.09736 A98 2.08926 -0.00015 -0.00133 0.00119 -0.00014 2.08912 A99 2.09620 0.00016 0.00036 0.00014 0.00050 2.09670 A100 2.08629 -0.00007 -0.00017 -0.00003 -0.00020 2.08609 A101 2.09859 0.00005 -0.00007 0.00031 0.00024 2.09883 A102 2.09830 0.00001 0.00024 -0.00028 -0.00004 2.09826 A103 2.09674 0.00017 -0.00026 0.00109 0.00083 2.09757 A104 2.09520 0.00015 0.00109 -0.00035 0.00074 2.09593 A105 2.09123 -0.00032 -0.00083 -0.00073 -0.00156 2.08967 A106 2.11084 -0.00037 -0.00031 -0.00105 -0.00135 2.10948 A107 2.08106 0.00031 -0.00144 0.00353 0.00209 2.08315 A108 2.09129 0.00006 0.00175 -0.00249 -0.00074 2.09055 A109 2.10272 0.00105 0.00443 0.00159 0.00601 2.10874 A110 2.11403 -0.00096 -0.00476 -0.00172 -0.00648 2.10755 A111 2.06641 -0.00008 0.00033 0.00016 0.00049 2.06689 A112 2.10966 0.00001 -0.00022 -0.00030 -0.00052 2.10914 A113 2.08272 0.00004 -0.00019 0.00097 0.00078 2.08350 A114 2.09077 -0.00005 0.00042 -0.00065 -0.00023 2.09053 A115 2.09707 0.00015 0.00007 0.00039 0.00046 2.09753 A116 2.08894 -0.00010 0.00019 -0.00039 -0.00020 2.08874 A117 2.09717 -0.00005 -0.00025 0.00000 -0.00025 2.09692 A118 2.08611 -0.00009 0.00010 -0.00016 -0.00006 2.08606 A119 2.09903 0.00002 -0.00029 0.00008 -0.00021 2.09882 A120 2.09804 0.00007 0.00019 0.00008 0.00027 2.09831 A121 2.09854 -0.00011 -0.00026 -0.00045 -0.00071 2.09783 A122 2.09597 0.00011 0.00019 0.00038 0.00057 2.09654 A123 2.08868 -0.00001 0.00007 0.00007 0.00014 2.08882 A124 2.10857 0.00013 -0.00002 0.00036 0.00034 2.10891 A125 2.08466 -0.00018 -0.00109 -0.00005 -0.00114 2.08352 A126 2.08996 0.00005 0.00111 -0.00032 0.00079 2.09075 D1 -0.00110 0.00000 0.00590 -0.00627 -0.00034 -0.00144 D2 -3.13845 0.00003 -0.00713 0.01230 0.00516 -3.13328 D3 -3.13734 0.00022 -0.01681 0.00755 -0.00931 3.13654 D4 0.00850 0.00024 -0.02984 0.02611 -0.00381 0.00470 D5 0.01664 -0.00019 -0.00384 -0.00344 -0.00729 0.00936 D6 -3.11656 -0.00003 -0.01376 0.00240 -0.01134 -3.12790 D7 -3.13028 -0.00042 0.01892 -0.01719 0.00165 -3.12862 D8 0.01971 -0.00026 0.00900 -0.01135 -0.00240 0.01731 D9 1.98613 -0.00059 -0.04977 -0.02997 -0.07974 1.90640 D10 -1.16284 -0.00029 -0.04549 -0.02703 -0.07253 -1.23536 D11 -1.15011 -0.00036 -0.07253 -0.01617 -0.08870 -1.23881 D12 1.98411 -0.00007 -0.06825 -0.01323 -0.08149 1.90262 D13 -0.01477 0.00012 -0.00360 0.01103 0.00741 -0.00736 D14 3.11070 0.00065 -0.00388 0.02385 0.02000 3.13069 D15 3.12252 0.00011 0.00967 -0.00771 0.00192 3.12444 D16 -0.03519 0.00063 0.00939 0.00510 0.01450 -0.02069 D17 1.96165 0.00019 -0.02869 -0.00339 -0.03210 1.92955 D18 -1.17067 -0.00003 -0.02940 -0.00672 -0.03615 -1.20681 D19 -1.17568 0.00021 -0.04187 0.01524 -0.02661 -1.20228 D20 1.97519 -0.00002 -0.04259 0.01191 -0.03065 1.94454 D21 0.01511 -0.00008 -0.00078 -0.00608 -0.00686 0.00824 D22 -3.12295 0.00022 -0.00997 -0.00691 -0.01688 -3.13983 D23 -3.11030 -0.00061 -0.00052 -0.01900 -0.01951 -3.12981 D24 0.03483 -0.00031 -0.00971 -0.01984 -0.02953 0.00530 D25 -1.14145 -0.00046 -0.04484 0.00833 -0.03651 -1.17796 D26 2.00287 -0.00050 -0.04445 0.00673 -0.03772 1.96514 D27 1.98397 0.00008 -0.04508 0.02120 -0.02388 1.96009 D28 -1.15490 0.00005 -0.04469 0.01959 -0.02510 -1.17999 D29 0.00042 -0.00009 0.00287 -0.00363 -0.00076 -0.00033 D30 -3.13024 -0.00010 -0.01109 -0.00534 -0.01646 3.13648 D31 3.13852 -0.00041 0.01203 -0.00283 0.00923 -3.13544 D32 0.00785 -0.00041 -0.00193 -0.00455 -0.00648 0.00138 D33 2.01303 -0.00101 -0.05050 -0.02530 -0.07580 1.93723 D34 -1.13673 -0.00056 -0.04878 -0.01818 -0.06696 -1.20369 D35 -1.12504 -0.00071 -0.05969 -0.02612 -0.08581 -1.21085 D36 2.00838 -0.00026 -0.05797 -0.01900 -0.07697 1.93142 D37 -0.01632 0.00025 -0.00055 0.00841 0.00785 -0.00847 D38 3.11689 0.00009 0.00935 0.00257 0.01191 3.12880 D39 3.11433 0.00027 0.01341 0.01017 0.02356 3.13789 D40 -0.03565 0.00011 0.02331 0.00433 0.02762 -0.00803 D41 -1.09369 -0.00114 -0.12095 -0.01729 -0.13823 -1.23192 D42 2.04791 -0.00109 -0.12086 -0.01433 -0.13518 1.91273 D43 2.05882 -0.00114 -0.13490 -0.01901 -0.15392 1.90490 D44 -1.08277 -0.00109 -0.13481 -0.01605 -0.15086 -1.23363 D45 2.04969 -0.00119 -0.13165 -0.02267 -0.15432 1.89537 D46 -1.09137 -0.00121 -0.13396 -0.02106 -0.15502 -1.24639 D47 -1.08352 -0.00103 -0.14155 -0.01682 -0.15837 -1.24189 D48 2.05861 -0.00105 -0.14386 -0.01521 -0.15907 1.89954 D49 -3.13876 0.00002 -0.00257 0.00190 -0.00066 -3.13942 D50 0.00015 0.00009 0.00104 0.00311 0.00416 0.00431 D51 0.00231 0.00004 -0.00030 0.00033 0.00002 0.00233 D52 3.14121 0.00011 0.00331 0.00154 0.00485 -3.13712 D53 -3.13803 0.00001 0.00047 -0.00243 -0.00195 -3.13998 D54 0.00780 -0.00009 0.00203 -0.00461 -0.00257 0.00523 D55 0.00409 -0.00001 -0.00179 -0.00085 -0.00264 0.00145 D56 -3.13326 -0.00010 -0.00023 -0.00302 -0.00326 -3.13652 D57 -0.00653 -0.00003 0.00196 0.00050 0.00247 -0.00406 D58 3.13864 -0.00002 0.00047 0.00126 0.00174 3.14038 D59 3.13776 -0.00010 -0.00167 -0.00071 -0.00237 3.13539 D60 -0.00025 -0.00009 -0.00316 0.00005 -0.00310 -0.00336 D61 0.00431 -0.00001 -0.00154 -0.00082 -0.00235 0.00196 D62 -3.13772 0.00001 -0.00142 -0.00022 -0.00165 -3.13937 D63 -3.14087 -0.00002 -0.00004 -0.00158 -0.00162 3.14069 D64 0.00028 -0.00000 0.00007 -0.00099 -0.00092 -0.00064 D65 0.00204 0.00004 -0.00054 0.00030 -0.00024 0.00180 D66 3.14092 0.00003 0.00075 -0.00057 0.00019 3.14111 D67 -3.13911 0.00002 -0.00065 -0.00030 -0.00095 -3.14006 D68 -0.00023 0.00001 0.00064 -0.00116 -0.00052 -0.00075 D69 -0.00630 -0.00003 0.00222 0.00054 0.00277 -0.00353 D70 3.13104 0.00007 0.00065 0.00273 0.00339 3.13443 D71 3.13800 -0.00002 0.00094 0.00140 0.00234 3.14034 D72 -0.00786 0.00007 -0.00063 0.00359 0.00296 -0.00489 D73 -3.13841 0.00002 -0.00142 0.00223 0.00081 -3.13760 D74 0.00864 -0.00008 -0.00153 0.00057 -0.00096 0.00768 D75 0.00318 -0.00002 -0.00151 -0.00067 -0.00218 0.00100 D76 -3.13296 -0.00013 -0.00162 -0.00233 -0.00395 -3.13691 D77 -3.13962 0.00004 -0.00040 -0.00136 -0.00177 -3.14139 D78 0.00544 -0.00004 0.00025 -0.00250 -0.00226 0.00318 D79 0.00198 0.00009 -0.00031 0.00152 0.00121 0.00319 D80 -3.13614 0.00001 0.00034 0.00038 0.00072 -3.13542 D81 -0.00558 -0.00003 0.00203 -0.00009 0.00194 -0.00363 D82 3.13917 -0.00004 0.00105 -0.00043 0.00062 3.13979 D83 3.13053 0.00007 0.00214 0.00159 0.00373 3.13426 D84 -0.00790 0.00006 0.00116 0.00125 0.00241 -0.00550 D85 0.00276 0.00003 -0.00071 0.00001 -0.00071 0.00206 D86 -3.13850 0.00001 -0.00095 -0.00029 -0.00124 -3.13974 D87 3.14119 0.00003 0.00027 0.00035 0.00062 -3.14138 D88 -0.00008 0.00002 0.00003 0.00005 0.00008 0.00001 D89 0.00236 0.00003 -0.00109 0.00084 -0.00025 0.00211 D90 3.14122 0.00001 -0.00034 0.00011 -0.00023 3.14099 D91 -3.13956 0.00005 -0.00085 0.00114 0.00028 -3.13928 D92 -0.00071 0.00002 -0.00010 0.00041 0.00031 -0.00039 D93 -0.00476 -0.00009 0.00161 -0.00162 -0.00002 -0.00478 D94 3.13335 -0.00001 0.00095 -0.00047 0.00048 3.13382 D95 3.13955 -0.00007 0.00086 -0.00090 -0.00004 3.13951 D96 -0.00552 0.00002 0.00020 0.00025 0.00045 -0.00507 D97 3.14133 0.00015 -0.00062 0.00235 0.00175 -3.14010 D98 0.00485 0.00014 -0.00368 0.00408 0.00041 0.00526 D99 0.00769 -0.00028 -0.00228 -0.00458 -0.00686 0.00083 D100 -3.12879 -0.00029 -0.00535 -0.00285 -0.00820 -3.13699 D101 -3.13616 -0.00011 -0.00024 -0.00158 -0.00180 -3.13796 D102 0.01306 -0.00027 -0.00272 -0.00338 -0.00609 0.00697 D103 -0.00255 0.00033 0.00145 0.00540 0.00684 0.00429 D104 -3.13652 0.00018 -0.00104 0.00360 0.00256 -3.13397 D105 -0.00725 0.00008 0.00146 0.00130 0.00276 -0.00449 D106 3.13769 0.00006 0.00132 0.00020 0.00152 3.13921 D107 3.12922 0.00008 0.00454 -0.00044 0.00411 3.13333 D108 -0.00902 0.00007 0.00440 -0.00154 0.00287 -0.00615 D109 0.00150 0.00010 0.00023 0.00127 0.00150 0.00301 D110 -3.13827 -0.00001 -0.00052 -0.00030 -0.00082 -3.13910 D111 3.13973 0.00011 0.00037 0.00238 0.00275 -3.14070 D112 -0.00005 0.00001 -0.00038 0.00081 0.00042 0.00038 D113 0.00360 -0.00005 -0.00105 -0.00046 -0.00152 0.00208 D114 -3.14017 -0.00009 -0.00134 -0.00015 -0.00149 3.14153 D115 -3.13981 0.00005 -0.00030 0.00111 0.00081 -3.13900 D116 -0.00039 0.00001 -0.00059 0.00143 0.00084 0.00044 D117 -0.00306 -0.00016 0.00020 -0.00294 -0.00273 -0.00579 D118 3.13089 -0.00001 0.00269 -0.00113 0.00156 3.13246 D119 3.14070 -0.00013 0.00049 -0.00325 -0.00276 3.13794 D120 -0.00854 0.00003 0.00298 -0.00145 0.00153 -0.00700 D121 -3.13585 -0.00004 -0.00121 -0.00067 -0.00189 -3.13773 D122 0.00952 -0.00007 -0.00032 -0.00287 -0.00319 0.00633 D123 0.00310 -0.00000 -0.00160 0.00089 -0.00071 0.00239 D124 -3.13472 -0.00004 -0.00071 -0.00131 -0.00201 -3.13673 D125 -3.14137 0.00003 -0.00012 0.00133 0.00121 -3.14017 D126 0.00635 -0.00001 -0.00135 0.00003 -0.00132 0.00503 D127 0.00289 -0.00001 0.00026 -0.00025 0.00001 0.00290 D128 -3.13257 -0.00005 -0.00098 -0.00154 -0.00252 -3.13509 D129 -0.00595 0.00001 0.00170 -0.00088 0.00082 -0.00513 D130 3.13849 -0.00001 0.00154 -0.00178 -0.00024 3.13825 D131 3.13186 0.00004 0.00079 0.00133 0.00212 3.13398 D132 -0.00689 0.00003 0.00064 0.00042 0.00106 -0.00583 D133 0.00275 0.00000 -0.00042 0.00020 -0.00022 0.00254 D134 -3.13853 -0.00001 -0.00076 0.00025 -0.00051 -3.13904 D135 3.14150 0.00001 -0.00027 0.00111 0.00085 -3.14084 D136 0.00021 0.00000 -0.00061 0.00116 0.00056 0.00076 D137 0.00319 -0.00001 -0.00091 0.00044 -0.00047 0.00271 D138 -3.14119 -0.00000 -0.00121 0.00142 0.00021 -3.14098 D139 -3.13871 -0.00000 -0.00057 0.00039 -0.00018 -3.13889 D140 0.00010 0.00001 -0.00087 0.00137 0.00050 0.00060 D141 -0.00606 0.00002 0.00100 -0.00041 0.00058 -0.00548 D142 3.12938 0.00005 0.00223 0.00089 0.00312 3.13250 D143 3.13831 0.00000 0.00129 -0.00140 -0.00010 3.13820 D144 -0.00944 0.00004 0.00253 -0.00009 0.00244 -0.00701 D145 -3.12723 -0.00020 -0.00432 -0.00179 -0.00611 -3.13334 D146 0.01669 -0.00017 -0.00945 0.00580 -0.00365 0.01304 D147 0.00530 0.00002 -0.00368 0.00153 -0.00215 0.00315 D148 -3.13396 0.00005 -0.00881 0.00912 0.00031 -3.13365 D149 3.13205 0.00018 0.00379 0.00162 0.00542 3.13747 D150 -0.01034 0.00029 0.00407 0.00440 0.00848 -0.00187 D151 -0.00051 -0.00002 0.00304 -0.00154 0.00151 0.00099 D152 3.14028 0.00008 0.00333 0.00124 0.00456 -3.13835 D153 -0.00457 -0.00003 0.00088 -0.00035 0.00054 -0.00403 D154 3.14025 -0.00003 -0.00076 0.00077 0.00000 3.14026 D155 3.13469 -0.00006 0.00601 -0.00795 -0.00193 3.13275 D156 -0.00367 -0.00006 0.00437 -0.00684 -0.00247 -0.00614 D157 -0.00104 0.00004 0.00262 -0.00086 0.00176 0.00072 D158 3.14140 0.00004 0.00315 -0.00320 -0.00005 3.14134 D159 3.13731 0.00004 0.00427 -0.00197 0.00229 3.13960 D160 -0.00344 0.00004 0.00480 -0.00432 0.00048 -0.00296 D161 0.00578 -0.00005 -0.00324 0.00085 -0.00239 0.00339 D162 3.14120 0.00003 -0.00114 0.00118 0.00004 3.14124 D163 -3.13665 -0.00004 -0.00378 0.00320 -0.00058 -3.13724 D164 -0.00124 0.00004 -0.00167 0.00352 0.00185 0.00062 D165 -0.00502 0.00004 0.00039 0.00036 0.00075 -0.00427 D166 3.13738 -0.00006 0.00011 -0.00243 -0.00232 3.13506 D167 -3.14046 -0.00004 -0.00171 0.00004 -0.00168 3.14105 D168 0.00194 -0.00015 -0.00199 -0.00276 -0.00475 -0.00281 D169 3.13677 0.00020 0.00281 0.00246 0.00527 -3.14115 D170 0.00339 0.00011 0.00071 -0.00008 0.00062 0.00401 D171 0.00235 -0.00008 -0.00136 -0.00039 -0.00175 0.00060 D172 -3.13102 -0.00017 -0.00346 -0.00293 -0.00639 -3.13742 D173 -3.13243 -0.00017 -0.00319 -0.00264 -0.00583 -3.13827 D174 0.00919 -0.00012 -0.00298 -0.00014 -0.00312 0.00606 D175 0.00193 0.00012 0.00099 0.00024 0.00123 0.00316 D176 -3.13963 0.00017 0.00121 0.00274 0.00394 -3.13569 D177 -0.00424 -0.00000 0.00080 0.00016 0.00096 -0.00329 D178 3.14054 -0.00002 -0.00010 -0.00038 -0.00048 3.14006 D179 3.12910 0.00008 0.00291 0.00272 0.00562 3.13472 D180 -0.00930 0.00007 0.00201 0.00218 0.00419 -0.00512 D181 0.00181 0.00005 0.00017 0.00022 0.00039 0.00220 D182 -3.13872 -0.00000 -0.00045 -0.00073 -0.00118 -3.13990 D183 3.14019 0.00007 0.00107 0.00076 0.00183 -3.14116 D184 -0.00034 0.00001 0.00046 -0.00019 0.00026 -0.00007 D185 0.00245 -0.00002 -0.00053 -0.00037 -0.00090 0.00154 D186 -3.14133 -0.00005 0.00006 -0.00155 -0.00149 3.14037 D187 -3.14021 0.00004 0.00008 0.00058 0.00066 -3.13954 D188 -0.00079 0.00000 0.00067 -0.00060 0.00008 -0.00072 D189 -0.00435 -0.00007 -0.00006 0.00014 0.00008 -0.00427 D190 3.13721 -0.00013 -0.00027 -0.00237 -0.00264 3.13458 D191 3.13941 -0.00004 -0.00065 0.00131 0.00066 3.14008 D192 -0.00221 -0.00009 -0.00086 -0.00120 -0.00206 -0.00426 Item Value Threshold Converged? Maximum Force 0.004644 0.000450 NO RMS Force 0.000605 0.000300 NO Maximum Displacement 0.537556 0.001800 NO RMS Displacement 0.116817 0.001200 NO Predicted change in Energy=-9.549936D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C42H30 Framework group C1[X(C42H30)] Deg. of freedom 210 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.376065 0.303414 0.001023 2 6 0 0.951006 -1.042806 -0.000424 3 6 0 -0.427310 -1.349582 -0.001343 4 6 0 -1.381655 -0.308501 0.008191 5 6 0 -0.956774 1.039130 0.008551 6 6 0 0.421828 1.345150 -0.000212 7 6 0 0.871607 2.777820 -0.016466 8 6 0 0.709210 3.564799 -1.165307 9 6 0 1.127882 4.895242 -1.185696 10 6 0 1.712932 5.463857 -0.053460 11 6 0 1.877849 4.691415 1.097202 12 6 0 1.462513 3.360080 1.113672 13 1 0 1.600158 2.762973 2.010690 14 1 0 2.332786 5.124535 1.984279 15 1 0 2.037644 6.500977 -0.067511 16 1 0 0.993972 5.488152 -2.086806 17 1 0 0.249308 3.130287 -2.048345 18 6 0 -1.967835 2.148828 0.012030 19 6 0 -2.750614 2.412245 -1.120784 20 6 0 -3.686467 3.446460 -1.118457 21 6 0 -3.859191 4.234115 0.020636 22 6 0 -3.087451 3.980954 1.155419 23 6 0 -2.148660 2.949279 1.149011 24 1 0 -1.546258 2.762464 2.033414 25 1 0 -3.213527 4.588716 2.047745 26 1 0 -4.589453 5.039073 0.023754 27 1 0 -4.282306 3.635362 -2.007692 28 1 0 -2.626308 1.798793 -2.008647 29 6 0 -2.846379 -0.635333 0.009502 30 6 0 -3.639708 -0.378939 1.136882 31 6 0 -5.000640 -0.684477 1.138339 32 6 0 -5.594728 -1.248032 0.008290 33 6 0 -4.816342 -1.506602 -1.120998 34 6 0 -3.454486 -1.205862 -1.118008 35 1 0 -2.853413 -1.417857 -1.997706 36 1 0 -5.268611 -1.945386 -2.006657 37 1 0 -6.655582 -1.484293 0.007704 38 1 0 -5.597027 -0.479603 2.023673 39 1 0 -3.186527 0.066694 2.017885 40 6 0 -0.878042 -2.781161 -0.017044 41 6 0 -0.653506 -3.587565 -1.142440 42 6 0 -1.074008 -4.917191 -1.164882 43 6 0 -1.722310 -5.466893 -0.057936 44 6 0 -1.948941 -4.675527 1.069195 45 6 0 -1.533171 -3.344423 1.087023 46 1 0 -1.720913 -2.732815 1.964910 47 1 0 -2.452423 -5.093616 1.937037 48 1 0 -2.048381 -6.503559 -0.073235 49 1 0 -0.892870 -5.524016 -2.048298 50 1 0 -0.143294 -3.168910 -2.005090 51 6 0 1.969159 -2.145355 0.011722 52 6 0 2.132173 -2.955610 1.144094 53 6 0 3.084097 -3.975425 1.163510 54 6 0 3.887737 -4.205877 0.046439 55 6 0 3.732608 -3.408456 -1.089040 56 6 0 2.783846 -2.386821 -1.103869 57 1 0 2.672835 -1.766258 -1.988819 58 1 0 4.353982 -3.579738 -1.964221 59 1 0 4.629884 -4.999800 0.060154 60 1 0 3.195231 -4.591474 2.052075 61 1 0 1.504504 -2.787587 2.014701 62 6 0 2.841302 0.626945 0.008568 63 6 0 3.463313 1.168396 -1.125416 64 6 0 4.825373 1.468824 -1.119111 65 6 0 5.589806 1.236162 0.024991 66 6 0 4.982047 0.698689 1.160637 67 6 0 3.620849 0.394911 1.150528 68 1 0 3.155889 -0.029327 2.036021 69 1 0 5.568440 0.512452 2.056724 70 1 0 6.650887 1.471275 0.031745 71 1 0 5.288413 1.886698 -2.009320 72 1 0 2.873067 1.358120 -2.017511 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0970123 0.0969696 0.0532689 Standard basis: 6-31G(d) (6D, 7F) There are 690 symmetry adapted cartesian basis functions of A symmetry. There are 690 symmetry adapted basis functions of A symmetry. 690 basis functions, 1296 primitive gaussians, 690 cartesian basis functions 141 alpha electrons 141 beta electrons nuclear repulsion energy 4599.7172382643 Hartrees. NAtoms= 72 NActive= 72 NUniq= 72 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 690 RedAO= T EigKep= 1.37D-04 NBF= 690 NBsUse= 690 1.00D-06 EigRej= -1.00D+00 NBFU= 690 Initial guess from the checkpoint file: "/scratch/webmo-5066/610743/Gau-11051.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.995220 -0.000994 0.003570 0.097587 Ang= -11.21 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1618.55026332 A.U. after 13 cycles NFock= 13 Conv=0.60D-08 -V/T= 2.0099 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000694704 -0.000128092 -0.000487484 2 6 -0.000694514 -0.000228529 0.000165874 3 6 0.000236420 -0.000135822 0.000410320 4 6 0.000108602 0.000113393 -0.000402462 5 6 0.000080207 0.000297994 0.000259179 6 6 -0.000327520 0.000042923 0.000110568 7 6 -0.000066745 -0.000047172 0.000600739 8 6 0.000136582 0.000073048 -0.000170801 9 6 0.000054017 -0.000049989 0.000071774 10 6 -0.000003470 -0.000072034 -0.000098421 11 6 -0.000017219 0.000039674 -0.000132777 12 6 -0.000332695 -0.000023655 0.000138364 13 1 -0.000052744 0.000014171 0.000115234 14 1 0.000004705 -0.000038686 0.000016438 15 1 -0.000008946 0.000004611 0.000011116 16 1 -0.000020244 0.000043054 0.000003139 17 1 0.000091112 0.000017418 0.000113326 18 6 -0.000199640 -0.000176907 0.000230295 19 6 0.000137980 0.000127972 0.000369107 20 6 0.000030494 -0.000025154 -0.000020860 21 6 0.000136735 0.000068314 -0.000055705 22 6 -0.000129745 -0.000014021 0.000016305 23 6 0.000036274 -0.000013080 -0.000163199 24 1 -0.000113061 -0.000043585 0.000044421 25 1 -0.000013372 -0.000020593 0.000012533 26 1 -0.000005921 -0.000001401 0.000008420 27 1 0.000001068 0.000041168 0.000011071 28 1 -0.000039897 0.000051914 0.000102156 29 6 0.000162873 0.000095781 -0.000324926 30 6 0.000091830 -0.000125491 -0.000357828 31 6 0.000024107 -0.000017950 0.000038021 32 6 0.000020191 0.000045692 0.000063719 33 6 0.000016748 -0.000053290 0.000032531 34 6 0.000031611 0.000171609 -0.000108354 35 1 -0.000051009 -0.000022664 -0.000055901 36 1 -0.000014676 0.000016362 0.000030380 37 1 -0.000000646 -0.000003743 -0.000012727 38 1 0.000023274 -0.000019277 -0.000008916 39 1 -0.000110095 0.000040671 -0.000074039 40 6 -0.000358340 0.000393950 -0.000452852 41 6 0.000014863 -0.000050653 0.000196393 42 6 0.000032604 0.000008005 -0.000009244 43 6 0.000018077 -0.000089051 0.000055007 44 6 -0.000042266 0.000086366 0.000121576 45 6 0.000003949 -0.000402589 0.000008991 46 1 -0.000057193 0.000034015 -0.000054779 47 1 0.000038324 -0.000020263 -0.000001525 48 1 -0.000007174 0.000020926 -0.000006538 49 1 -0.000031356 0.000015215 0.000012853 50 1 -0.000006796 -0.000015193 -0.000112080 51 6 0.000096097 0.000066044 0.000158964 52 6 -0.000103063 -0.000165520 0.000563278 53 6 0.000311345 -0.000014467 -0.000114521 54 6 -0.000126648 0.000339968 -0.000203546 55 6 -0.000355088 -0.000324899 0.000340791 56 6 0.000321870 0.000262414 -0.000357038 57 1 -0.000075230 -0.000150036 0.000004685 58 1 0.000064797 0.000090210 -0.000026153 59 1 0.000055558 0.000024801 0.000047012 60 1 0.000003582 -0.000075692 -0.000027184 61 1 0.000059599 -0.000024989 -0.000119443 62 6 0.000062279 0.000176911 -0.000376656 63 6 0.000201100 -0.000068224 -0.000296427 64 6 0.000020264 0.000058101 0.000011480 65 6 -0.000103173 -0.000084879 0.000035520 66 6 -0.000109963 0.000032726 -0.000005131 67 6 0.000009600 -0.000179539 0.000091163 68 1 0.000044033 0.000052422 0.000070138 69 1 0.000013431 -0.000030801 -0.000015824 70 1 0.000009806 0.000017159 -0.000014061 71 1 -0.000013425 0.000009762 -0.000013920 72 1 0.000091160 -0.000036834 -0.000011555 ------------------------------------------------------------------- Cartesian Forces: Max 0.000694704 RMS 0.000166518 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001258281 RMS 0.000197837 Search for a local minimum. Step number 18 out of a maximum of 406 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 DE= -5.49D-04 DEPred=-9.55D-04 R= 5.75D-01 TightC=F SS= 1.41D+00 RLast= 4.96D-01 DXNew= 2.3383D+00 1.4878D+00 Trust test= 5.75D-01 RLast= 4.96D-01 DXMaxT set to 1.49D+00 ITU= 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00760 0.00829 0.01769 0.02416 0.02518 Eigenvalues --- 0.02593 0.02618 0.02629 0.02643 0.02668 Eigenvalues --- 0.02674 0.02678 0.02698 0.02709 0.02719 Eigenvalues --- 0.02731 0.02733 0.02747 0.02756 0.02764 Eigenvalues --- 0.02766 0.02777 0.02782 0.02788 0.02789 Eigenvalues --- 0.02793 0.02796 0.02798 0.02805 0.02810 Eigenvalues --- 0.02814 0.02817 0.02822 0.02823 0.02831 Eigenvalues --- 0.02834 0.02836 0.02842 0.02843 0.02853 Eigenvalues --- 0.02857 0.02859 0.02860 0.02861 0.02862 Eigenvalues --- 0.02864 0.02865 0.02866 0.02866 0.02867 Eigenvalues --- 0.02870 0.02870 0.02872 0.02873 0.02874 Eigenvalues --- 0.02875 0.02879 0.02880 0.02882 0.02885 Eigenvalues --- 0.02887 0.02890 0.02891 0.02907 0.02915 Eigenvalues --- 0.02979 0.03042 0.03094 0.03486 0.14606 Eigenvalues --- 0.15804 0.15966 0.15977 0.15994 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16001 0.16004 0.16006 Eigenvalues --- 0.16008 0.16011 0.16014 0.16043 0.21218 Eigenvalues --- 0.21741 0.21986 0.21993 0.21996 0.22000 Eigenvalues --- 0.22000 0.22000 0.22001 0.22001 0.22004 Eigenvalues --- 0.22012 0.22074 0.22530 0.23413 0.23480 Eigenvalues --- 0.23492 0.23515 0.23581 0.24588 0.24854 Eigenvalues --- 0.24877 0.24979 0.24983 0.24998 0.25021 Eigenvalues --- 0.25075 0.25113 0.25183 0.26692 0.32731 Eigenvalues --- 0.33120 0.33153 0.33161 0.33175 0.33208 Eigenvalues --- 0.33221 0.33227 0.33243 0.33256 0.33261 Eigenvalues --- 0.33263 0.33267 0.33271 0.33274 0.33277 Eigenvalues --- 0.33280 0.33285 0.33289 0.33295 0.33297 Eigenvalues --- 0.33325 0.33338 0.33358 0.33366 0.33450 Eigenvalues --- 0.33468 0.33663 0.33761 0.34449 0.36767 Eigenvalues --- 0.38837 0.43931 0.45318 0.48805 0.49647 Eigenvalues --- 0.50019 0.50082 0.50117 0.50133 0.50139 Eigenvalues --- 0.50224 0.50267 0.50320 0.50372 0.50428 Eigenvalues --- 0.50507 0.50737 0.51693 0.52570 0.53099 Eigenvalues --- 0.53568 0.54240 0.54688 0.54794 0.55218 Eigenvalues --- 0.55307 0.55447 0.55462 0.55711 0.55861 Eigenvalues --- 0.56213 0.56265 0.56307 0.56372 0.56463 Eigenvalues --- 0.56495 0.56604 0.56679 0.56720 0.56747 Eigenvalues --- 0.56784 0.56874 0.56973 0.57157 0.57176 Eigenvalues --- 0.57217 0.57758 0.58435 0.58751 0.64712 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-1.84827060D-04. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. RFO-DIIS uses 8 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.80630 0.25579 -0.36864 -0.12592 -0.16114 RFO-DIIS coefs: -0.19043 0.84549 -0.06146 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.05705101 RMS(Int)= 0.00097483 Iteration 2 RMS(Cart)= 0.00166003 RMS(Int)= 0.00001655 Iteration 3 RMS(Cart)= 0.00000150 RMS(Int)= 0.00001654 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001654 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66779 0.00050 -0.00032 0.00074 0.00043 2.66822 R2 2.66966 -0.00094 -0.00158 0.00028 -0.00130 2.66836 R3 2.83563 0.00004 0.00003 0.00090 0.00094 2.83656 R4 2.66838 0.00031 -0.00009 0.00033 0.00026 2.66863 R5 2.83610 -0.00007 -0.00055 0.00022 -0.00033 2.83577 R6 2.66894 0.00038 -0.00021 0.00011 -0.00009 2.66885 R7 2.83637 -0.00026 -0.00149 0.00024 -0.00125 2.83512 R8 2.67023 -0.00111 -0.00120 -0.00008 -0.00130 2.66893 R9 2.83600 -0.00018 -0.00067 0.00059 -0.00007 2.83592 R10 2.66864 -0.00034 -0.00016 0.00034 0.00016 2.66881 R11 2.83691 -0.00043 -0.00037 0.00015 -0.00021 2.83670 R12 2.83781 -0.00064 -0.00127 0.00009 -0.00119 2.83662 R13 2.64936 0.00007 -0.00021 0.00046 0.00025 2.64960 R14 2.64926 0.00005 -0.00013 0.00044 0.00030 2.64957 R15 2.63600 0.00001 0.00007 -0.00009 -0.00002 2.63598 R16 2.05283 0.00009 0.00015 -0.00010 0.00005 2.05288 R17 2.63721 0.00014 0.00007 0.00020 0.00026 2.63747 R18 2.05405 0.00002 -0.00001 -0.00001 -0.00002 2.05403 R19 2.63743 0.00006 -0.00003 0.00008 0.00004 2.63747 R20 2.05386 -0.00001 -0.00014 0.00001 -0.00013 2.05373 R21 2.63563 0.00013 0.00028 0.00011 0.00039 2.63601 R22 2.05404 0.00003 -0.00001 -0.00000 -0.00002 2.05403 R23 2.05288 0.00008 0.00012 -0.00013 -0.00001 2.05286 R24 2.64926 0.00010 -0.00004 0.00044 0.00040 2.64966 R25 2.64976 -0.00002 -0.00028 0.00030 0.00002 2.64979 R26 2.63576 0.00005 0.00025 0.00002 0.00027 2.63603 R27 2.05283 0.00009 0.00012 -0.00013 -0.00001 2.05283 R28 2.63735 0.00008 -0.00006 0.00011 0.00005 2.63739 R29 2.05403 0.00003 -0.00001 0.00001 -0.00000 2.05403 R30 2.63710 0.00020 0.00019 0.00021 0.00040 2.63751 R31 2.05385 -0.00001 -0.00011 -0.00001 -0.00012 2.05373 R32 2.63596 -0.00002 -0.00002 -0.00007 -0.00009 2.63588 R33 2.05409 0.00001 -0.00005 -0.00001 -0.00005 2.05403 R34 2.05273 0.00011 0.00014 0.00005 0.00018 2.05291 R35 2.64973 -0.00000 -0.00020 0.00015 -0.00004 2.64968 R36 2.65005 0.00000 -0.00045 0.00019 -0.00026 2.64979 R37 2.63581 0.00008 0.00004 0.00008 0.00012 2.63593 R38 2.05288 0.00003 0.00022 -0.00010 0.00012 2.05300 R39 2.63720 0.00011 0.00022 0.00012 0.00034 2.63754 R40 2.05404 0.00003 -0.00000 0.00001 0.00001 2.05405 R41 2.63753 0.00007 -0.00002 0.00005 0.00003 2.63756 R42 2.05384 -0.00001 -0.00014 0.00001 -0.00013 2.05371 R43 2.63555 0.00005 0.00023 0.00012 0.00036 2.63590 R44 2.05405 0.00002 -0.00002 -0.00000 -0.00003 2.05402 R45 2.05285 0.00001 0.00023 -0.00010 0.00013 2.05298 R46 2.65049 -0.00005 -0.00023 -0.00005 -0.00028 2.65021 R47 2.64927 0.00024 0.00028 0.00031 0.00059 2.64987 R48 2.63563 0.00006 -0.00006 0.00015 0.00008 2.63571 R49 2.05255 0.00006 0.00001 0.00016 0.00016 2.05272 R50 2.63737 0.00009 0.00021 0.00008 0.00030 2.63766 R51 2.05405 0.00003 -0.00003 0.00001 -0.00002 2.05402 R52 2.63754 -0.00000 -0.00013 0.00007 -0.00006 2.63748 R53 2.05384 -0.00000 -0.00012 0.00001 -0.00011 2.05373 R54 2.63549 0.00012 0.00032 0.00009 0.00041 2.63589 R55 2.05402 0.00003 -0.00000 0.00002 0.00001 2.05404 R56 2.05277 -0.00002 0.00001 0.00001 0.00001 2.05278 R57 2.64923 0.00019 0.00027 0.00032 0.00058 2.64981 R58 2.65004 0.00001 -0.00043 -0.00007 -0.00050 2.64954 R59 2.63653 -0.00020 -0.00050 -0.00014 -0.00064 2.63589 R60 2.05290 0.00004 -0.00017 0.00007 -0.00010 2.05280 R61 2.63669 0.00027 0.00056 0.00031 0.00087 2.63756 R62 2.05400 0.00004 -0.00001 0.00003 0.00002 2.05402 R63 2.63836 -0.00021 -0.00048 -0.00020 -0.00068 2.63768 R64 2.05389 -0.00002 -0.00016 -0.00001 -0.00017 2.05372 R65 2.63487 0.00026 0.00071 0.00024 0.00095 2.63582 R66 2.05397 0.00004 0.00005 0.00001 0.00006 2.05404 R67 2.05325 -0.00013 0.00003 -0.00019 -0.00016 2.05310 R68 2.64965 -0.00001 -0.00044 0.00019 -0.00025 2.64940 R69 2.64940 0.00010 -0.00013 0.00021 0.00008 2.64948 R70 2.63582 0.00007 0.00010 0.00008 0.00018 2.63599 R71 2.05296 0.00003 0.00013 -0.00004 0.00009 2.05305 R72 2.63714 0.00016 0.00021 0.00015 0.00036 2.63750 R73 2.05407 0.00002 -0.00002 0.00001 -0.00002 2.05405 R74 2.63746 0.00005 -0.00002 0.00004 0.00002 2.63748 R75 2.05383 -0.00000 -0.00012 0.00002 -0.00011 2.05372 R76 2.63564 0.00010 0.00030 0.00013 0.00042 2.63606 R77 2.05408 0.00001 -0.00004 -0.00002 -0.00006 2.05403 R78 2.05300 0.00001 0.00018 -0.00015 0.00003 2.05303 A1 2.09417 0.00001 0.00094 -0.00028 0.00070 2.09487 A2 2.09395 0.00087 -0.00130 0.00055 -0.00067 2.09327 A3 2.09506 -0.00088 0.00011 -0.00027 -0.00008 2.09498 A4 2.09564 -0.00035 -0.00071 -0.00026 -0.00105 2.09458 A5 2.09011 0.00094 0.00031 0.00267 0.00289 2.09300 A6 2.09740 -0.00059 0.00067 -0.00241 -0.00183 2.09557 A7 2.09373 -0.00012 -0.00032 0.00050 0.00016 2.09389 A8 2.09480 -0.00044 0.00067 -0.00115 -0.00049 2.09431 A9 2.09465 0.00055 -0.00031 0.00065 0.00033 2.09498 A10 2.09421 0.00002 0.00076 -0.00029 0.00046 2.09467 A11 2.09321 0.00124 0.00075 -0.00034 0.00047 2.09368 A12 2.09575 -0.00126 -0.00168 0.00065 -0.00096 2.09479 A13 2.09464 0.00019 -0.00045 0.00014 -0.00031 2.09433 A14 2.09726 -0.00083 -0.00175 -0.00016 -0.00180 2.09546 A15 2.09128 0.00064 0.00193 0.00004 0.00208 2.09337 A16 2.09393 0.00025 -0.00010 0.00023 0.00010 2.09403 A17 2.09578 -0.00062 -0.00127 -0.00015 -0.00137 2.09441 A18 2.09347 0.00037 0.00131 -0.00008 0.00128 2.09475 A19 2.10564 0.00017 0.00207 0.00042 0.00248 2.10812 A20 2.11035 -0.00029 -0.00214 -0.00008 -0.00222 2.10813 A21 2.06720 0.00011 0.00008 -0.00034 -0.00026 2.06694 A22 2.10901 -0.00009 -0.00005 0.00012 0.00008 2.10909 A23 2.08360 -0.00004 -0.00041 -0.00007 -0.00048 2.08312 A24 2.09058 0.00013 0.00045 -0.00005 0.00040 2.09097 A25 2.09738 0.00004 0.00011 0.00011 0.00021 2.09760 A26 2.08910 -0.00004 -0.00021 -0.00012 -0.00033 2.08877 A27 2.09670 0.00000 0.00010 0.00002 0.00012 2.09681 A28 2.08624 0.00000 -0.00011 -0.00007 -0.00018 2.08606 A29 2.09852 0.00000 0.00006 0.00002 0.00008 2.09859 A30 2.09843 -0.00000 0.00006 0.00005 0.00011 2.09853 A31 2.09769 -0.00001 -0.00002 0.00002 0.00001 2.09770 A32 2.09644 0.00003 0.00020 0.00010 0.00030 2.09674 A33 2.08905 -0.00002 -0.00018 -0.00012 -0.00031 2.08875 A34 2.10884 -0.00006 -0.00001 0.00015 0.00014 2.10898 A35 2.08376 -0.00006 -0.00053 0.00005 -0.00048 2.08328 A36 2.09058 0.00012 0.00054 -0.00020 0.00034 2.09092 A37 2.10955 -0.00039 -0.00308 0.00000 -0.00307 2.10648 A38 2.10680 0.00023 0.00302 0.00024 0.00326 2.11006 A39 2.06683 0.00016 0.00005 -0.00024 -0.00018 2.06664 A40 2.10902 -0.00007 -0.00003 0.00009 0.00007 2.10909 A41 2.08337 -0.00002 -0.00026 0.00009 -0.00017 2.08321 A42 2.09078 0.00009 0.00029 -0.00018 0.00011 2.09089 A43 2.09772 -0.00002 -0.00001 0.00004 0.00004 2.09776 A44 2.08898 -0.00002 -0.00017 -0.00016 -0.00033 2.08865 A45 2.09648 0.00004 0.00018 0.00012 0.00029 2.09677 A46 2.08619 0.00000 -0.00010 -0.00009 -0.00018 2.08601 A47 2.09843 0.00000 0.00011 0.00005 0.00017 2.09860 A48 2.09856 -0.00000 -0.00002 0.00003 0.00002 2.09858 A49 2.09744 0.00003 0.00003 0.00010 0.00013 2.09757 A50 2.09668 0.00001 -0.00000 0.00009 0.00008 2.09677 A51 2.08906 -0.00004 -0.00003 -0.00018 -0.00022 2.08884 A52 2.10916 -0.00010 0.00004 0.00009 0.00013 2.10929 A53 2.08345 -0.00002 -0.00027 0.00005 -0.00022 2.08323 A54 2.09058 0.00012 0.00022 -0.00014 0.00009 2.09067 A55 2.10957 -0.00027 0.00094 -0.00001 0.00093 2.11050 A56 2.10729 0.00011 -0.00158 -0.00010 -0.00168 2.10561 A57 2.06632 0.00017 0.00063 0.00012 0.00075 2.06707 A58 2.10927 -0.00008 -0.00033 -0.00003 -0.00036 2.10892 A59 2.08407 -0.00010 -0.00047 -0.00030 -0.00076 2.08331 A60 2.08983 0.00018 0.00080 0.00032 0.00112 2.09095 A61 2.09784 -0.00003 -0.00004 -0.00011 -0.00015 2.09768 A62 2.08853 0.00002 -0.00000 0.00018 0.00017 2.08870 A63 2.09681 0.00001 0.00005 -0.00006 -0.00002 2.09680 A64 2.08585 0.00003 0.00009 0.00017 0.00026 2.08611 A65 2.09872 -0.00002 -0.00010 -0.00011 -0.00021 2.09851 A66 2.09862 -0.00001 0.00001 -0.00006 -0.00005 2.09857 A67 2.09774 0.00001 -0.00003 -0.00003 -0.00006 2.09767 A68 2.09671 0.00001 0.00019 -0.00008 0.00011 2.09682 A69 2.08874 -0.00001 -0.00016 0.00011 -0.00005 2.08869 A70 2.10934 -0.00010 -0.00031 -0.00012 -0.00043 2.10891 A71 2.08351 -0.00003 -0.00058 -0.00007 -0.00066 2.08286 A72 2.09033 0.00013 0.00090 0.00019 0.00109 2.09141 A73 2.10446 0.00037 0.00273 0.00027 0.00300 2.10746 A74 2.11215 -0.00037 -0.00292 -0.00032 -0.00324 2.10892 A75 2.06657 0.00000 0.00020 0.00005 0.00024 2.06681 A76 2.10919 -0.00000 -0.00013 -0.00005 -0.00019 2.10900 A77 2.08386 -0.00010 -0.00049 -0.00034 -0.00083 2.08303 A78 2.09013 0.00010 0.00063 0.00039 0.00102 2.09115 A79 2.09761 0.00003 0.00014 0.00003 0.00016 2.09777 A80 2.08870 -0.00001 -0.00012 0.00003 -0.00010 2.08860 A81 2.09688 -0.00002 -0.00001 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D172 -3.13742 0.00007 -0.00080 0.00076 -0.00004 -3.13746 D173 -3.13827 0.00001 -0.00143 -0.00074 -0.00217 -3.14044 D174 0.00606 0.00006 -0.00029 -0.00056 -0.00085 0.00522 D175 0.00316 -0.00007 -0.00043 -0.00054 -0.00097 0.00219 D176 -3.13569 -0.00002 0.00071 -0.00036 0.00036 -3.13533 D177 -0.00329 -0.00003 0.00051 -0.00086 -0.00035 -0.00364 D178 3.14006 -0.00001 0.00016 -0.00037 -0.00021 3.13985 D179 3.13472 -0.00003 0.00114 -0.00057 0.00057 3.13529 D180 -0.00512 -0.00002 0.00079 -0.00008 0.00070 -0.00441 D181 0.00220 -0.00002 -0.00024 0.00014 -0.00010 0.00210 D182 -3.13990 0.00001 -0.00039 0.00052 0.00013 -3.13977 D183 -3.14116 -0.00003 0.00011 -0.00035 -0.00024 -3.14140 D184 -0.00007 -0.00000 -0.00004 0.00003 -0.00001 -0.00008 D185 0.00154 0.00002 -0.00036 0.00036 0.00000 0.00155 D186 3.14037 0.00003 0.00013 0.00040 0.00053 3.14090 D187 -3.13954 -0.00001 -0.00021 -0.00002 -0.00023 -3.13977 D188 -0.00072 0.00000 0.00029 0.00001 0.00030 -0.00041 D189 -0.00427 0.00003 0.00070 -0.00016 0.00054 -0.00373 D190 3.13458 -0.00003 -0.00045 -0.00034 -0.00079 3.13378 D191 3.14008 0.00001 0.00021 -0.00019 0.00002 3.14009 D192 -0.00426 -0.00004 -0.00094 -0.00038 -0.00132 -0.00558 Item Value Threshold Converged? Maximum Force 0.001258 0.000450 NO RMS Force 0.000198 0.000300 YES Maximum Displacement 0.287147 0.001800 NO RMS Displacement 0.057368 0.001200 NO Predicted change in Energy=-4.886429D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C42H30 Framework group C1[X(C42H30)] Deg. of freedom 210 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.220040 0.707321 -0.004931 2 6 0 1.222152 -0.704637 -0.004397 3 6 0 0.000367 -1.412784 0.000479 4 6 0 -1.223533 -0.708082 0.006797 5 6 0 -1.225596 0.704253 0.005652 6 6 0 -0.003534 1.412085 -0.001382 7 6 0 -0.005103 2.913157 -0.003929 8 6 0 -0.308917 3.628516 -1.170920 9 6 0 -0.308095 5.023412 -1.175275 10 6 0 -0.006194 5.728589 -0.009286 11 6 0 0.296095 5.028020 1.159378 12 6 0 0.297948 3.633104 1.160414 13 1 0 0.539627 3.094211 2.072169 14 1 0 0.532785 5.567160 2.073028 15 1 0 -0.006579 6.815374 -0.011297 16 1 0 -0.545472 5.558867 -2.090913 17 1 0 -0.551110 3.085873 -2.080318 18 6 0 -2.525889 1.454290 0.000435 19 6 0 -3.304302 1.529089 -1.163385 20 6 0 -4.511527 2.227905 -1.172608 21 6 0 -4.964248 2.862152 -0.014761 22 6 0 -4.199557 2.793457 1.150799 23 6 0 -2.990768 2.097473 1.156456 24 1 0 -2.397618 2.053488 2.065523 25 1 0 -4.542509 3.283895 2.058163 26 1 0 -5.905387 3.405598 -0.020679 27 1 0 -5.099027 2.274963 -2.085886 28 1 0 -2.960858 1.032866 -2.066644 29 6 0 -2.521775 -1.460845 0.000916 30 6 0 -3.343614 -1.488813 1.136622 31 6 0 -4.548667 -2.191289 1.129928 32 6 0 -4.956076 -2.875073 -0.016589 33 6 0 -4.147827 -2.853025 -1.154273 34 6 0 -2.940671 -2.154243 -1.143600 35 1 0 -2.312531 -2.147141 -2.029961 36 1 0 -4.455322 -3.382209 -2.052522 37 1 0 -5.895800 -3.420928 -0.023326 38 1 0 -5.170163 -2.202152 2.021613 39 1 0 -3.035512 -0.953689 2.030479 40 6 0 0.002999 -2.913056 -0.004162 41 6 0 0.438151 -3.625833 -1.130839 42 6 0 0.438855 -5.020574 -1.138136 43 6 0 0.009080 -5.728652 -0.014680 44 6 0 -0.423690 -5.030813 1.113902 45 6 0 -0.429026 -3.635972 1.117021 46 1 0 -0.773484 -3.099476 1.996527 47 1 0 -0.760276 -5.571969 1.994423 48 1 0 0.011379 -6.815429 -0.018684 49 1 0 0.777731 -5.553793 -2.022605 50 1 0 0.780351 -3.081008 -2.006057 51 6 0 2.523881 -1.451183 0.001804 52 6 0 2.937170 -2.161120 1.138202 53 6 0 4.148715 -2.852272 1.147598 54 6 0 4.966994 -2.849704 0.016896 55 6 0 4.565336 -2.148758 -1.121348 56 6 0 3.355860 -1.454034 -1.126746 57 1 0 3.052034 -0.905069 -2.013709 58 1 0 5.194772 -2.140347 -2.007462 59 1 0 5.910337 -3.389297 0.022623 60 1 0 4.451727 -3.394797 2.039390 61 1 0 2.301454 -2.172950 2.018976 62 6 0 2.519650 1.458333 0.006583 63 6 0 2.976477 2.126856 -1.137967 64 6 0 4.186086 2.821442 -1.125087 65 6 0 4.959062 2.863085 0.036278 66 6 0 4.514199 2.203018 1.182740 67 6 0 3.306327 1.505423 1.166175 68 1 0 2.968900 0.987526 2.059610 69 1 0 5.108636 2.228467 2.092382 70 1 0 5.900786 3.405416 0.047720 71 1 0 4.523265 3.331859 -2.023563 72 1 0 2.376863 2.103391 -2.043638 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0969093 0.0968647 0.0533513 Standard basis: 6-31G(d) (6D, 7F) There are 690 symmetry adapted cartesian basis functions of A symmetry. There are 690 symmetry adapted basis functions of A symmetry. 690 basis functions, 1296 primitive gaussians, 690 cartesian basis functions 141 alpha electrons 141 beta electrons nuclear repulsion energy 4597.2258935157 Hartrees. NAtoms= 72 NActive= 72 NUniq= 72 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 690 RedAO= T EigKep= 1.36D-04 NBF= 690 NBsUse= 690 1.00D-06 EigRej= -1.00D+00 NBFU= 690 Initial guess from the checkpoint file: "/scratch/webmo-5066/610743/Gau-11051.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.988304 -0.000445 0.001782 -0.152485 Ang= -17.54 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1618.54988590 A.U. after 12 cycles NFock= 12 Conv=0.36D-08 -V/T= 2.0099 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000215559 -0.000219409 -0.000086757 2 6 -0.000068841 -0.000222519 0.000031175 3 6 -0.000023884 0.000034260 -0.000077455 4 6 -0.000022615 0.000105577 -0.000239871 5 6 -0.000552646 0.000198328 0.000148805 6 6 0.000147045 0.000108988 0.000698714 7 6 -0.000001919 -0.000123661 -0.000332810 8 6 0.000422784 -0.000313315 0.000255664 9 6 -0.000003251 -0.000126061 -0.000057656 10 6 -0.000005214 0.000018395 0.000125960 11 6 0.000007247 0.000091968 -0.000077219 12 6 -0.000302954 0.000342369 0.000167777 13 1 -0.000105717 -0.000068090 0.000180410 14 1 -0.000005855 -0.000026854 -0.000033023 15 1 -0.000001019 0.000001191 -0.000018754 16 1 0.000001031 0.000015508 -0.000042879 17 1 0.000063803 0.000141486 0.000128282 18 6 0.000260312 -0.000009913 -0.000193677 19 6 0.000022949 -0.000206417 0.000326138 20 6 0.000008277 -0.000066126 0.000003231 21 6 -0.000080460 -0.000009899 0.000072138 22 6 0.000081383 0.000126932 -0.000065634 23 6 -0.000467357 0.000272211 -0.000196900 24 1 -0.000149202 -0.000079307 0.000043546 25 1 0.000016976 -0.000028528 -0.000019605 26 1 0.000016095 -0.000003947 -0.000009010 27 1 0.000038249 0.000015457 -0.000012700 28 1 -0.000075490 0.000122973 0.000152847 29 6 0.000169141 0.000076893 -0.000226965 30 6 0.000037343 0.000079041 -0.000348952 31 6 0.000027647 0.000072682 0.000009620 32 6 -0.000089771 -0.000021326 -0.000024244 33 6 -0.000071556 -0.000052397 -0.000020547 34 6 0.000024687 -0.000056564 0.000045897 35 1 -0.000015885 0.000013888 0.000012317 36 1 0.000024666 0.000018861 0.000023786 37 1 0.000030462 0.000000354 0.000014804 38 1 0.000029878 -0.000014871 0.000003740 39 1 -0.000010433 0.000008137 -0.000032086 40 6 0.000018124 0.000045005 0.000086205 41 6 0.000049689 -0.000115610 0.000011843 42 6 0.000018707 -0.000054128 -0.000002831 43 6 -0.000011501 0.000016998 -0.000089844 44 6 -0.000004877 0.000004937 -0.000062382 45 6 -0.000001428 0.000024904 0.000074487 46 1 0.000011846 0.000017045 -0.000012665 47 1 0.000011361 -0.000009385 0.000035237 48 1 -0.000001297 0.000008961 0.000029486 49 1 -0.000011645 0.000023680 0.000026316 50 1 -0.000028890 0.000018189 -0.000006552 51 6 0.000060178 -0.000056475 -0.000097806 52 6 -0.000004559 0.000155754 0.000067436 53 6 0.000072198 0.000032392 -0.000038756 54 6 0.000057318 0.000033865 -0.000090321 55 6 -0.000007564 -0.000059918 0.000071442 56 6 -0.000118458 -0.000013118 -0.000123426 57 1 -0.000049267 -0.000045793 0.000048140 58 1 -0.000034496 0.000016076 -0.000004102 59 1 -0.000018287 -0.000004283 0.000036307 60 1 -0.000032197 -0.000012059 0.000024988 61 1 0.000038114 -0.000042000 0.000025352 62 6 0.000085005 -0.000058532 -0.000181043 63 6 0.000311174 -0.000218413 -0.000285134 64 6 -0.000026663 -0.000091119 -0.000011364 65 6 0.000068502 0.000015482 0.000047724 66 6 0.000057184 0.000057997 0.000022184 67 6 -0.000113581 0.000123136 0.000096142 68 1 0.000014950 -0.000036183 0.000034912 69 1 -0.000024260 -0.000024793 -0.000008950 70 1 -0.000024828 0.000003914 -0.000013474 71 1 -0.000017222 0.000018836 -0.000020454 72 1 0.000065207 0.000008343 -0.000017204 ------------------------------------------------------------------- Cartesian Forces: Max 0.000698714 RMS 0.000126253 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001274581 RMS 0.000185002 Search for a local minimum. Step number 19 out of a maximum of 406 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 18 19 DE= 3.77D-04 DEPred=-4.89D-04 R=-7.72D-01 Trust test=-7.72D-01 RLast= 2.39D-01 DXMaxT set to 7.44D-01 ITU= -1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00333 0.00770 0.01785 0.01868 0.02454 Eigenvalues --- 0.02588 0.02619 0.02625 0.02642 0.02669 Eigenvalues --- 0.02671 0.02679 0.02697 0.02708 0.02725 Eigenvalues --- 0.02731 0.02733 0.02750 0.02754 0.02764 Eigenvalues --- 0.02768 0.02775 0.02783 0.02787 0.02789 Eigenvalues --- 0.02793 0.02798 0.02800 0.02806 0.02812 Eigenvalues --- 0.02816 0.02817 0.02822 0.02823 0.02833 Eigenvalues --- 0.02835 0.02837 0.02842 0.02844 0.02854 Eigenvalues --- 0.02858 0.02859 0.02860 0.02861 0.02862 Eigenvalues --- 0.02864 0.02865 0.02866 0.02867 0.02868 Eigenvalues --- 0.02869 0.02872 0.02872 0.02873 0.02875 Eigenvalues --- 0.02878 0.02879 0.02880 0.02885 0.02885 Eigenvalues --- 0.02887 0.02890 0.02900 0.02906 0.02941 Eigenvalues --- 0.02971 0.03022 0.03093 0.03295 0.14479 Eigenvalues --- 0.15791 0.15962 0.15966 0.15993 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16001 0.16002 0.16004 0.16007 Eigenvalues --- 0.16011 0.16014 0.16017 0.16044 0.21232 Eigenvalues --- 0.21751 0.21972 0.21990 0.21995 0.22000 Eigenvalues --- 0.22000 0.22000 0.22001 0.22001 0.22004 Eigenvalues --- 0.22012 0.22064 0.22423 0.23317 0.23479 Eigenvalues --- 0.23493 0.23506 0.23597 0.23926 0.24859 Eigenvalues --- 0.24882 0.24973 0.24979 0.24999 0.25024 Eigenvalues --- 0.25039 0.25094 0.25288 0.27176 0.32811 Eigenvalues --- 0.33120 0.33157 0.33163 0.33176 0.33207 Eigenvalues --- 0.33220 0.33229 0.33243 0.33256 0.33261 Eigenvalues --- 0.33263 0.33267 0.33271 0.33274 0.33277 Eigenvalues --- 0.33280 0.33285 0.33288 0.33293 0.33297 Eigenvalues --- 0.33326 0.33338 0.33355 0.33374 0.33450 Eigenvalues --- 0.33476 0.33667 0.33768 0.34498 0.36938 Eigenvalues --- 0.38530 0.43454 0.45409 0.48821 0.49628 Eigenvalues --- 0.49981 0.50033 0.50115 0.50128 0.50156 Eigenvalues --- 0.50222 0.50265 0.50318 0.50364 0.50423 Eigenvalues --- 0.50530 0.51061 0.51904 0.52616 0.53298 Eigenvalues --- 0.53499 0.54301 0.54680 0.54929 0.55228 Eigenvalues --- 0.55321 0.55444 0.55461 0.55821 0.55905 Eigenvalues --- 0.56196 0.56266 0.56314 0.56384 0.56466 Eigenvalues --- 0.56525 0.56639 0.56681 0.56720 0.56745 Eigenvalues --- 0.56784 0.56880 0.56955 0.57149 0.57179 Eigenvalues --- 0.57226 0.57739 0.58129 0.58659 0.68378 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-8.98905391D-04. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 10 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 19 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.24282 0.00000 0.50538 0.00000 0.00000 En-DIIS coefs: 0.25179 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.04319591 RMS(Int)= 0.00059966 Iteration 2 RMS(Cart)= 0.00100280 RMS(Int)= 0.00001979 Iteration 3 RMS(Cart)= 0.00000050 RMS(Int)= 0.00001979 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66822 0.00010 0.00229 -0.00130 0.00097 2.66919 R2 2.66836 -0.00097 -0.00118 0.00086 -0.00033 2.66803 R3 2.83656 -0.00020 -0.00144 0.00137 -0.00007 2.83649 R4 2.66863 0.00040 -0.00007 0.00090 0.00083 2.66946 R5 2.83577 -0.00001 0.00123 -0.00143 -0.00020 2.83557 R6 2.66885 0.00020 0.00097 -0.00051 0.00048 2.66933 R7 2.83512 0.00009 0.00371 -0.00382 -0.00011 2.83501 R8 2.66893 -0.00090 -0.00190 0.00187 -0.00001 2.66892 R9 2.83592 -0.00011 0.00054 -0.00064 -0.00010 2.83582 R10 2.66881 -0.00127 -0.00066 0.00088 0.00023 2.66903 R11 2.83670 -0.00035 0.00090 -0.00147 -0.00056 2.83613 R12 2.83662 -0.00029 0.00183 -0.00269 -0.00086 2.83576 R13 2.64960 -0.00028 -0.00041 0.00074 0.00034 2.64994 R14 2.64957 -0.00028 -0.00007 0.00038 0.00031 2.64988 R15 2.63598 0.00006 0.00020 -0.00036 -0.00016 2.63583 R16 2.05288 0.00019 0.00033 -0.00015 0.00018 2.05306 R17 2.63747 -0.00004 -0.00047 0.00049 0.00003 2.63750 R18 2.05403 0.00004 0.00029 -0.00017 0.00012 2.05415 R19 2.63747 -0.00004 -0.00014 0.00008 -0.00006 2.63741 R20 2.05373 0.00002 0.00035 -0.00029 0.00006 2.05379 R21 2.63601 0.00004 -0.00035 0.00031 -0.00004 2.63597 R22 2.05403 0.00004 0.00030 -0.00019 0.00011 2.05414 R23 2.05286 0.00019 0.00017 -0.00017 0.00001 2.05287 R24 2.64966 -0.00024 -0.00025 0.00071 0.00046 2.65012 R25 2.64979 -0.00033 -0.00096 0.00109 0.00012 2.64991 R26 2.63603 0.00000 -0.00051 0.00037 -0.00015 2.63588 R27 2.05283 0.00018 0.00040 -0.00030 0.00009 2.05292 R28 2.63739 -0.00001 0.00028 -0.00025 0.00003 2.63742 R29 2.05403 0.00004 0.00029 -0.00018 0.00012 2.05414 R30 2.63751 -0.00003 -0.00057 0.00065 0.00008 2.63758 R31 2.05373 0.00002 0.00032 -0.00025 0.00006 2.05380 R32 2.63588 0.00007 0.00051 -0.00063 -0.00011 2.63576 R33 2.05403 0.00004 0.00031 -0.00021 0.00010 2.05413 R34 2.05291 0.00016 0.00031 -0.00010 0.00021 2.05312 R35 2.64968 -0.00010 -0.00001 0.00034 0.00033 2.65001 R36 2.64979 -0.00005 0.00052 -0.00035 0.00017 2.64996 R37 2.63593 0.00002 0.00011 -0.00026 -0.00015 2.63578 R38 2.05300 0.00001 -0.00030 0.00015 -0.00015 2.05285 R39 2.63754 -0.00005 -0.00057 0.00062 0.00006 2.63759 R40 2.05405 0.00003 0.00027 -0.00018 0.00010 2.05415 R41 2.63756 -0.00003 -0.00000 -0.00005 -0.00005 2.63751 R42 2.05371 0.00003 0.00037 -0.00026 0.00011 2.05382 R43 2.63590 -0.00006 -0.00058 0.00054 -0.00004 2.63587 R44 2.05402 0.00003 0.00028 -0.00017 0.00011 2.05413 R45 2.05298 0.00002 -0.00041 0.00031 -0.00010 2.05288 R46 2.65021 -0.00008 -0.00034 0.00016 -0.00017 2.65003 R47 2.64987 0.00000 0.00011 0.00030 0.00041 2.65028 R48 2.63571 -0.00002 0.00028 -0.00032 -0.00004 2.63567 R49 2.05272 0.00003 0.00024 -0.00015 0.00009 2.05281 R50 2.63766 -0.00007 -0.00079 0.00077 -0.00002 2.63765 R51 2.05402 0.00003 0.00032 -0.00021 0.00012 2.05414 R52 2.63748 -0.00003 0.00013 -0.00014 -0.00001 2.63747 R53 2.05373 0.00003 0.00036 -0.00028 0.00007 2.05380 R54 2.63589 -0.00005 -0.00064 0.00059 -0.00005 2.63584 R55 2.05404 0.00003 0.00023 -0.00010 0.00013 2.05417 R56 2.05278 -0.00001 0.00011 -0.00005 0.00006 2.05283 R57 2.64981 -0.00004 -0.00240 0.00261 0.00021 2.65002 R58 2.64954 0.00008 0.00307 -0.00273 0.00035 2.64989 R59 2.63589 -0.00005 0.00119 -0.00156 -0.00038 2.63551 R60 2.05280 0.00006 -0.00021 0.00023 0.00001 2.05281 R61 2.63756 -0.00004 -0.00165 0.00188 0.00024 2.63779 R62 2.05402 0.00003 0.00035 -0.00022 0.00014 2.05416 R63 2.63768 -0.00010 0.00067 -0.00102 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D116 0.00004 -0.00000 -0.00092 0.00073 -0.00020 -0.00016 D117 -0.00454 0.00004 0.00121 -0.00129 -0.00009 -0.00463 D118 3.13360 0.00000 -0.00033 0.00053 0.00019 3.13379 D119 3.13918 0.00003 0.00159 -0.00151 0.00008 3.13926 D120 -0.00587 -0.00000 0.00005 0.00031 0.00035 -0.00551 D121 -3.13934 0.00000 0.00194 -0.00290 -0.00096 -3.14029 D122 0.00471 0.00002 0.00382 -0.00370 0.00012 0.00483 D123 0.00241 -0.00000 -0.00080 0.00056 -0.00024 0.00217 D124 -3.13673 0.00001 0.00107 -0.00024 0.00083 -3.13589 D125 -3.13898 -0.00001 -0.00208 0.00286 0.00078 -3.13820 D126 0.00487 0.00001 0.00028 0.00101 0.00129 0.00616 D127 0.00246 -0.00000 0.00068 -0.00061 0.00007 0.00252 D128 -3.13688 0.00001 0.00304 -0.00245 0.00058 -3.13630 D129 -0.00486 0.00001 0.00049 -0.00023 0.00026 -0.00461 D130 3.13886 0.00001 0.00096 -0.00042 0.00054 3.13940 D131 3.13426 -0.00001 -0.00140 0.00057 -0.00083 3.13343 D132 -0.00520 -0.00001 -0.00092 0.00038 -0.00054 -0.00575 D133 0.00241 -0.00000 -0.00003 -0.00006 -0.00009 0.00232 D134 -3.13921 -0.00000 -0.00007 -0.00001 -0.00007 -3.13929 D135 -3.14132 -0.00000 -0.00051 0.00013 -0.00038 3.14149 D136 0.00024 -0.00000 -0.00054 0.00018 -0.00036 -0.00012 D137 0.00241 -0.00000 -0.00010 0.00002 -0.00008 0.00234 D138 -3.14133 -0.00000 -0.00095 0.00056 -0.00039 3.14147 D139 -3.13915 -0.00000 -0.00006 -0.00004 -0.00010 -3.13924 D140 0.00029 -0.00000 -0.00091 0.00051 -0.00041 -0.00011 D141 -0.00489 0.00001 -0.00023 0.00032 0.00009 -0.00480 D142 3.13444 -0.00001 -0.00260 0.00218 -0.00042 3.13401 D143 3.13884 0.00001 0.00062 -0.00022 0.00040 3.13924 D144 -0.00502 -0.00001 -0.00175 0.00164 -0.00012 -0.00513 D145 -3.13806 -0.00001 0.00562 -0.00684 -0.00128 -3.13934 D146 0.00688 0.00001 0.00055 -0.00270 -0.00217 0.00471 D147 0.00209 -0.00001 -0.00037 0.00005 -0.00032 0.00177 D148 -3.13615 0.00001 -0.00543 0.00420 -0.00121 -3.13737 D149 -3.14075 0.00001 -0.00568 0.00720 0.00147 -3.13928 D150 0.00333 0.00001 -0.00801 0.01061 0.00256 0.00589 D151 0.00229 0.00001 0.00019 0.00031 0.00051 0.00280 D152 -3.13682 0.00001 -0.00213 0.00373 0.00160 -3.13521 D153 -0.00434 0.00001 0.00053 -0.00073 -0.00021 -0.00455 D154 3.13942 0.00001 0.00008 -0.00052 -0.00044 3.13898 D155 3.13389 -0.00001 0.00560 -0.00490 0.00070 3.13458 D156 -0.00554 -0.00001 0.00516 -0.00470 0.00046 -0.00508 D157 0.00218 -0.00000 -0.00050 0.00103 0.00054 0.00272 D158 -3.13976 0.00000 0.00098 0.00006 0.00104 -3.13873 D159 3.14159 -0.00000 -0.00004 0.00083 0.00078 -3.14081 D160 -0.00035 0.00000 0.00143 -0.00015 0.00128 0.00093 D161 0.00217 -0.00000 0.00031 -0.00067 -0.00035 0.00182 D162 -3.14129 -0.00001 -0.00152 0.00129 -0.00024 -3.14153 D163 -3.13908 -0.00001 -0.00116 0.00031 -0.00085 -3.13992 D164 0.00065 -0.00001 -0.00300 0.00227 -0.00073 -0.00008 D165 -0.00444 0.00000 -0.00016 -0.00000 -0.00018 -0.00461 D166 3.13466 -0.00000 0.00218 -0.00343 -0.00128 3.13338 D167 3.13901 0.00000 0.00167 -0.00196 -0.00029 3.13872 D168 -0.00508 0.00000 0.00401 -0.00539 -0.00139 -0.00647 D169 -3.13907 -0.00006 -0.00345 0.00420 0.00073 -3.13834 D170 0.00518 -0.00005 -0.00055 0.00185 0.00129 0.00647 D171 0.00148 0.00005 -0.00045 0.00109 0.00064 0.00212 D172 -3.13746 0.00007 0.00246 -0.00126 0.00120 -3.13626 D173 -3.14044 0.00005 0.00383 -0.00406 -0.00025 -3.14069 D174 0.00522 0.00007 0.00087 -0.00119 -0.00034 0.00488 D175 0.00219 -0.00006 0.00080 -0.00096 -0.00015 0.00204 D176 -3.13533 -0.00004 -0.00217 0.00191 -0.00025 -3.13558 D177 -0.00364 -0.00001 0.00005 -0.00069 -0.00064 -0.00428 D178 3.13985 -0.00001 0.00041 -0.00087 -0.00046 3.13939 D179 3.13529 -0.00002 -0.00287 0.00167 -0.00120 3.13408 D180 -0.00441 -0.00002 -0.00251 0.00149 -0.00102 -0.00543 D181 0.00210 -0.00002 0.00001 0.00013 0.00014 0.00224 D182 -3.13977 -0.00000 0.00056 -0.00016 0.00040 -3.13937 D183 -3.14140 -0.00003 -0.00036 0.00032 -0.00004 -3.14144 D184 -0.00008 -0.00000 0.00020 0.00002 0.00022 0.00014 D185 0.00155 0.00001 0.00034 -0.00000 0.00034 0.00189 D186 3.14090 0.00003 0.00076 -0.00005 0.00070 -3.14158 D187 -3.13977 -0.00001 -0.00021 0.00029 0.00008 -3.13969 D188 -0.00041 0.00000 0.00020 0.00025 0.00044 0.00003 D189 -0.00373 0.00003 -0.00076 0.00043 -0.00034 -0.00406 D190 3.13378 0.00001 0.00222 -0.00246 -0.00024 3.13354 D191 3.14009 0.00002 -0.00117 0.00047 -0.00070 3.13940 D192 -0.00558 0.00000 0.00181 -0.00241 -0.00060 -0.00618 Item Value Threshold Converged? Maximum Force 0.001275 0.000450 NO RMS Force 0.000185 0.000300 YES Maximum Displacement 0.213232 0.001800 NO RMS Displacement 0.043329 0.001200 NO Predicted change in Energy=-3.093040D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C42H30 Framework group C1[X(C42H30)] Deg. of freedom 210 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.007758 0.987121 -0.002800 2 6 0 1.358688 -0.381063 -0.001290 3 6 0 0.348800 -1.368795 0.000091 4 6 0 -1.011456 -0.988023 0.003299 5 6 0 -1.361703 0.380189 0.003538 6 6 0 -0.351857 1.367634 -0.000279 7 6 0 -0.723525 2.821495 -0.001650 8 6 0 -1.261057 3.423770 -1.148268 9 6 0 -1.603260 4.775956 -1.152223 10 6 0 -1.417997 5.550216 -0.005841 11 6 0 -0.886402 4.961895 1.142700 12 6 0 -0.540508 3.610564 1.142989 13 1 0 -0.120765 3.160902 2.038387 14 1 0 -0.738106 5.555355 2.041252 15 1 0 -1.685844 6.603512 -0.007510 16 1 0 -2.016675 5.223725 -2.052324 17 1 0 -1.414905 2.825060 -2.041693 18 6 0 -2.806577 0.786132 0.001730 19 6 0 -3.598370 0.613862 -1.142848 20 6 0 -4.940626 0.993241 -1.147551 21 6 0 -5.517236 1.548527 -0.004286 22 6 0 -4.740261 1.723436 1.141939 23 6 0 -3.397030 1.347725 1.142934 24 1 0 -2.796349 1.493307 2.036462 25 1 0 -5.178875 2.155128 2.037945 26 1 0 -6.563460 1.842789 -0.006563 27 1 0 -5.536182 0.852671 -2.045957 28 1 0 -3.158025 0.176328 -2.034383 29 6 0 -2.083932 -2.037657 -0.000762 30 6 0 -2.892560 -2.245082 1.126009 31 6 0 -3.887040 -3.223063 1.122042 32 6 0 -4.094439 -4.008658 -0.012838 33 6 0 -3.297909 -3.810194 -1.141622 34 6 0 -2.300350 -2.835313 -1.133613 35 1 0 -1.678989 -2.690785 -2.012905 36 1 0 -3.450752 -4.416441 -2.030819 37 1 0 -4.870629 -4.769390 -0.017487 38 1 0 -4.501578 -3.369283 2.006660 39 1 0 -2.740859 -1.632588 2.010279 40 6 0 0.721771 -2.821915 -0.002774 41 6 0 1.328513 -3.405786 -1.124162 42 6 0 1.673996 -4.757051 -1.127761 43 6 0 1.423420 -5.548753 -0.005875 44 6 0 0.822455 -4.978930 1.117555 45 6 0 0.472667 -3.628674 1.117050 46 1 0 -0.001224 -3.193134 1.992154 47 1 0 0.622566 -5.586144 1.996727 48 1 0 1.694326 -6.601274 -0.007203 49 1 0 2.141668 -5.190516 -2.008084 50 1 0 1.533213 -2.793452 -1.997772 51 6 0 2.804030 -0.784214 0.002144 52 6 0 3.377298 -1.393462 1.127626 53 6 0 4.721349 -1.765707 1.131705 54 6 0 5.516045 -1.539906 0.006583 55 6 0 4.956617 -0.936241 -1.120527 56 6 0 3.613444 -0.559714 -1.120704 57 1 0 3.186008 -0.083298 -1.998469 58 1 0 5.566071 -0.755616 -2.002325 59 1 0 6.562819 -1.832200 0.008226 60 1 0 5.146926 -2.234511 2.015281 61 1 0 2.762797 -1.577997 2.004204 62 6 0 2.081702 2.035753 0.003286 63 6 0 2.320270 2.828723 -1.128198 64 6 0 3.321248 3.800112 -1.122110 65 6 0 4.099200 3.999314 0.019483 66 6 0 3.869921 3.217975 1.153030 67 6 0 2.871670 2.243766 1.143089 68 1 0 2.703096 1.633713 2.026060 69 1 0 4.469879 3.364701 2.047503 70 1 0 4.877912 4.757453 0.025536 71 1 0 3.491557 4.403034 -2.010405 72 1 0 1.713785 2.683721 -2.017820 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0969943 0.0969609 0.0532873 Standard basis: 6-31G(d) (6D, 7F) There are 690 symmetry adapted cartesian basis functions of A symmetry. There are 690 symmetry adapted basis functions of A symmetry. 690 basis functions, 1296 primitive gaussians, 690 cartesian basis functions 141 alpha electrons 141 beta electrons nuclear repulsion energy 4599.2997600407 Hartrees. NAtoms= 72 NActive= 72 NUniq= 72 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 690 RedAO= T EigKep= 1.37D-04 NBF= 690 NBsUse= 690 1.00D-06 EigRej= -1.00D+00 NBFU= 690 Initial guess from the checkpoint file: "/scratch/webmo-5066/610743/Gau-11051.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.992245 0.000381 -0.001465 -0.124292 Ang= 14.28 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1618.55024614 A.U. after 11 cycles NFock= 11 Conv=0.90D-08 -V/T= 2.0099 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000242943 -0.000219911 0.000257111 2 6 0.000298910 -0.000092831 -0.000071202 3 6 -0.000255313 0.000023912 -0.000198014 4 6 -0.000091872 0.000022234 -0.000064081 5 6 -0.000364532 0.000132677 0.000051329 6 6 0.000250604 0.000090439 0.000350103 7 6 0.000017800 -0.000110087 -0.000426650 8 6 0.000346173 -0.000181751 0.000234172 9 6 -0.000001087 -0.000012414 -0.000056422 10 6 0.000011761 0.000028767 0.000073157 11 6 -0.000017497 -0.000019444 0.000006264 12 6 -0.000198792 0.000249132 0.000120477 13 1 -0.000075800 -0.000018901 0.000114196 14 1 -0.000004628 0.000014837 -0.000019746 15 1 0.000003850 -0.000000870 0.000000535 16 1 0.000006904 -0.000022367 -0.000012539 17 1 -0.000002215 0.000036610 0.000031576 18 6 0.000263490 0.000112782 -0.000204579 19 6 -0.000051035 -0.000182071 0.000287935 20 6 0.000020907 0.000024006 0.000000314 21 6 -0.000089630 -0.000046806 0.000047788 22 6 0.000096725 0.000040617 -0.000064791 23 6 -0.000388594 0.000112906 -0.000100369 24 1 -0.000033251 0.000014963 0.000009251 25 1 0.000010104 0.000009306 -0.000013594 26 1 0.000000217 -0.000001275 0.000005542 27 1 0.000017870 -0.000020481 -0.000008530 28 1 -0.000044930 0.000025699 0.000125137 29 6 0.000144275 0.000104657 -0.000132842 30 6 -0.000068042 0.000099439 -0.000244127 31 6 0.000052999 0.000037087 0.000008361 32 6 -0.000042716 -0.000036271 -0.000026513 33 6 -0.000048671 0.000011222 -0.000000960 34 6 0.000026958 -0.000053895 0.000009090 35 1 -0.000004612 0.000019189 0.000036897 36 1 0.000003108 -0.000005952 -0.000000860 37 1 -0.000005471 0.000000873 0.000004659 38 1 -0.000004100 0.000007474 -0.000001346 39 1 0.000015565 -0.000023593 -0.000025870 40 6 0.000132201 -0.000221841 0.000249334 41 6 -0.000014183 -0.000033574 -0.000104472 42 6 0.000009725 -0.000006033 0.000046676 43 6 -0.000021143 0.000053912 -0.000056504 44 6 0.000036339 -0.000055035 -0.000057705 45 6 -0.000010881 0.000105049 0.000012760 46 1 0.000007587 0.000017219 0.000035452 47 1 -0.000015871 0.000017807 0.000003109 48 1 -0.000000224 -0.000004309 0.000004860 49 1 0.000006882 -0.000007899 -0.000003611 50 1 -0.000006956 0.000027626 0.000039806 51 6 0.000015729 0.000148825 -0.000116989 52 6 0.000088566 0.000084517 -0.000125366 53 6 -0.000111642 -0.000003857 0.000065770 54 6 0.000074541 -0.000095757 0.000033965 55 6 0.000134976 0.000083628 -0.000088212 56 6 -0.000202460 -0.000076477 0.000035096 57 1 -0.000023155 0.000000561 0.000059457 58 1 -0.000017403 -0.000035352 0.000008499 59 1 -0.000016702 -0.000016626 -0.000007941 60 1 -0.000011916 0.000032652 0.000011842 61 1 0.000032828 0.000007892 0.000063656 62 6 0.000101346 -0.000178458 -0.000077971 63 6 0.000244270 -0.000129628 -0.000190504 64 6 -0.000060208 -0.000045377 -0.000032263 65 6 0.000049312 0.000056970 0.000010494 66 6 0.000080762 -0.000005083 0.000010649 67 6 -0.000043549 0.000132748 0.000039145 68 1 -0.000017117 -0.000008414 0.000018305 69 1 -0.000007170 0.000009647 0.000003075 70 1 -0.000002531 -0.000004879 0.000010673 71 1 0.000008058 -0.000007240 -0.000000739 72 1 0.000007501 -0.000013122 -0.000001210 ------------------------------------------------------------------- Cartesian Forces: Max 0.000426650 RMS 0.000106930 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000851792 RMS 0.000130099 Search for a local minimum. Step number 20 out of a maximum of 406 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 18 19 20 DE= -3.60D-04 DEPred=-3.09D-04 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 1.94D-01 DXNew= 1.2511D+00 5.8263D-01 Trust test= 1.16D+00 RLast= 1.94D-01 DXMaxT set to 7.44D-01 ITU= 1 -1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00292 0.00728 0.01290 0.01842 0.02461 Eigenvalues --- 0.02590 0.02621 0.02629 0.02645 0.02669 Eigenvalues --- 0.02671 0.02678 0.02698 0.02714 0.02724 Eigenvalues --- 0.02731 0.02738 0.02751 0.02761 0.02764 Eigenvalues --- 0.02770 0.02779 0.02782 0.02786 0.02790 Eigenvalues --- 0.02794 0.02798 0.02799 0.02807 0.02812 Eigenvalues --- 0.02815 0.02817 0.02822 0.02827 0.02834 Eigenvalues --- 0.02835 0.02836 0.02842 0.02846 0.02854 Eigenvalues --- 0.02858 0.02859 0.02860 0.02860 0.02863 Eigenvalues --- 0.02863 0.02864 0.02866 0.02867 0.02868 Eigenvalues --- 0.02869 0.02872 0.02872 0.02873 0.02874 Eigenvalues --- 0.02876 0.02879 0.02880 0.02884 0.02885 Eigenvalues --- 0.02887 0.02888 0.02890 0.02904 0.02919 Eigenvalues --- 0.02975 0.03026 0.03084 0.03292 0.14576 Eigenvalues --- 0.15808 0.15959 0.15962 0.15994 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16001 0.16001 0.16005 0.16005 0.16007 Eigenvalues --- 0.16011 0.16014 0.16032 0.16042 0.21208 Eigenvalues --- 0.21591 0.21978 0.21988 0.21998 0.22000 Eigenvalues --- 0.22000 0.22000 0.22001 0.22002 0.22003 Eigenvalues --- 0.22024 0.22066 0.22327 0.23433 0.23485 Eigenvalues --- 0.23499 0.23528 0.23629 0.23853 0.24857 Eigenvalues --- 0.24912 0.24972 0.24983 0.25000 0.25032 Eigenvalues --- 0.25113 0.25191 0.25323 0.27560 0.32806 Eigenvalues --- 0.33121 0.33157 0.33164 0.33176 0.33207 Eigenvalues --- 0.33221 0.33232 0.33243 0.33256 0.33261 Eigenvalues --- 0.33263 0.33267 0.33271 0.33274 0.33277 Eigenvalues --- 0.33280 0.33286 0.33288 0.33295 0.33297 Eigenvalues --- 0.33327 0.33338 0.33358 0.33383 0.33450 Eigenvalues --- 0.33473 0.33664 0.33760 0.34476 0.36545 Eigenvalues --- 0.38541 0.42711 0.45484 0.48787 0.49649 Eigenvalues --- 0.49916 0.50026 0.50115 0.50128 0.50160 Eigenvalues --- 0.50248 0.50261 0.50316 0.50371 0.50423 Eigenvalues --- 0.50515 0.50719 0.51659 0.52751 0.52902 Eigenvalues --- 0.53658 0.54238 0.54637 0.54721 0.55092 Eigenvalues --- 0.55298 0.55432 0.55450 0.55549 0.55835 Eigenvalues --- 0.56226 0.56282 0.56310 0.56331 0.56406 Eigenvalues --- 0.56482 0.56577 0.56684 0.56720 0.56743 Eigenvalues --- 0.56777 0.56797 0.56879 0.56982 0.57168 Eigenvalues --- 0.57226 0.57254 0.57866 0.59139 0.64782 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-5.73932145D-04. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. RFO-DIIS uses 7 points instead of 10 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.39366 0.00000 0.60634 0.00000 0.00000 En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.01668643 RMS(Int)= 0.00003715 Iteration 2 RMS(Cart)= 0.00007500 RMS(Int)= 0.00000050 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000050 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66919 0.00001 -0.00085 0.00000 -0.00085 2.66834 R2 2.66803 -0.00036 0.00099 0.00000 0.00099 2.66902 R3 2.83649 -0.00022 -0.00052 0.00000 -0.00052 2.83597 R4 2.66946 0.00007 -0.00066 0.00000 -0.00066 2.66880 R5 2.83557 0.00002 0.00032 0.00000 0.00032 2.83589 R6 2.66933 0.00003 -0.00023 0.00000 -0.00023 2.66909 R7 2.83501 0.00016 0.00082 0.00000 0.00082 2.83583 R8 2.66892 -0.00057 0.00079 0.00000 0.00079 2.66971 R9 2.83582 -0.00011 0.00011 0.00000 0.00011 2.83593 R10 2.66903 -0.00085 -0.00024 0.00000 -0.00024 2.66880 R11 2.83613 -0.00022 0.00047 0.00000 0.00047 2.83660 R12 2.83576 -0.00006 0.00124 0.00000 0.00124 2.83700 R13 2.64994 -0.00019 -0.00035 0.00000 -0.00035 2.64958 R14 2.64988 -0.00023 -0.00037 0.00000 -0.00037 2.64951 R15 2.63583 0.00003 0.00011 0.00000 0.00010 2.63593 R16 2.05306 0.00004 -0.00014 0.00000 -0.00014 2.05292 R17 2.63750 -0.00001 -0.00017 0.00000 -0.00017 2.63732 R18 2.05415 -0.00001 -0.00006 0.00000 -0.00006 2.05409 R19 2.63741 0.00001 0.00001 0.00000 0.00001 2.63742 R20 2.05379 -0.00000 0.00004 0.00000 0.00004 2.05383 R21 2.63597 -0.00002 -0.00021 0.00000 -0.00021 2.63576 R22 2.05414 -0.00000 -0.00006 0.00000 -0.00006 2.05408 R23 2.05287 0.00011 0.00000 0.00000 0.00000 2.05287 R24 2.65012 -0.00028 -0.00052 0.00000 -0.00052 2.64960 R25 2.64991 -0.00019 -0.00009 0.00000 -0.00009 2.64982 R26 2.63588 0.00000 -0.00007 0.00000 -0.00007 2.63581 R27 2.05292 0.00008 -0.00005 0.00000 -0.00005 2.05287 R28 2.63742 0.00002 -0.00005 0.00000 -0.00005 2.63738 R29 2.05414 -0.00000 -0.00007 0.00000 -0.00007 2.05407 R30 2.63758 -0.00004 -0.00029 0.00000 -0.00029 2.63729 R31 2.05380 -0.00000 0.00004 0.00000 0.00004 2.05383 R32 2.63576 0.00006 0.00012 0.00000 0.00012 2.63588 R33 2.05413 -0.00000 -0.00003 0.00000 -0.00003 2.05410 R34 2.05312 0.00001 -0.00024 0.00000 -0.00024 2.05288 R35 2.65001 -0.00012 -0.00017 0.00000 -0.00017 2.64984 R36 2.64996 -0.00003 0.00005 0.00000 0.00005 2.65002 R37 2.63578 0.00001 0.00002 0.00000 0.00002 2.63580 R38 2.05285 0.00002 0.00002 0.00000 0.00002 2.05287 R39 2.63759 -0.00004 -0.00024 0.00000 -0.00024 2.63735 R40 2.05415 -0.00001 -0.00006 0.00000 -0.00006 2.05408 R41 2.63751 -0.00001 0.00001 0.00000 0.00001 2.63752 R42 2.05382 -0.00000 0.00001 0.00000 0.00001 2.05383 R43 2.63587 -0.00006 -0.00020 0.00000 -0.00020 2.63567 R44 2.05413 -0.00000 -0.00005 0.00000 -0.00005 2.05408 R45 2.05288 0.00002 -0.00002 0.00000 -0.00002 2.05287 R46 2.65003 -0.00000 0.00027 0.00000 0.00027 2.65031 R47 2.65028 -0.00007 -0.00061 0.00000 -0.00061 2.64967 R48 2.63567 -0.00000 -0.00002 0.00000 -0.00002 2.63565 R49 2.05281 -0.00000 -0.00016 0.00000 -0.00016 2.05266 R50 2.63765 -0.00007 -0.00017 0.00000 -0.00017 2.63748 R51 2.05414 -0.00001 -0.00006 0.00000 -0.00006 2.05408 R52 2.63747 0.00001 0.00004 0.00000 0.00004 2.63751 R53 2.05380 0.00000 0.00002 0.00000 0.00002 2.05383 R54 2.63584 -0.00006 -0.00021 0.00000 -0.00021 2.63563 R55 2.05417 -0.00002 -0.00009 0.00000 -0.00009 2.05408 R56 2.05283 -0.00003 -0.00004 0.00000 -0.00004 2.05279 R57 2.65002 -0.00004 -0.00048 0.00000 -0.00048 2.64954 R58 2.64989 0.00002 0.00009 0.00000 0.00009 2.64998 R59 2.63551 0.00007 0.00062 0.00000 0.00062 2.63613 R60 2.05281 0.00002 0.00005 0.00000 0.00005 2.05287 R61 2.63779 -0.00012 -0.00067 0.00000 -0.00067 2.63712 R62 2.05416 -0.00001 -0.00010 0.00000 -0.00010 2.05406 R63 2.63733 0.00004 0.00062 0.00000 0.00062 2.63795 R64 2.05379 0.00001 0.00006 0.00000 0.00006 2.05385 R65 2.63607 -0.00010 -0.00073 0.00000 -0.00073 2.63534 R66 2.05418 -0.00002 -0.00013 0.00000 -0.00013 2.05406 R67 2.05289 -0.00004 0.00022 0.00000 0.00022 2.05311 R68 2.64964 -0.00006 0.00001 0.00000 0.00001 2.64965 R69 2.64998 -0.00010 -0.00035 0.00000 -0.00035 2.64963 R70 2.63587 0.00001 -0.00004 0.00000 -0.00004 2.63584 R71 2.05301 -0.00001 -0.00003 0.00000 -0.00003 2.05298 R72 2.63759 -0.00006 -0.00027 0.00000 -0.00027 2.63732 R73 2.05415 -0.00001 -0.00005 0.00000 -0.00005 2.05410 R74 2.63750 0.00000 -0.00002 0.00000 -0.00002 2.63748 R75 2.05381 -0.00000 0.00001 0.00000 0.00001 2.05382 R76 2.63594 -0.00007 -0.00018 0.00000 -0.00018 2.63576 R77 2.05412 -0.00000 -0.00002 0.00000 -0.00002 2.05410 R78 2.05296 0.00001 0.00002 0.00000 0.00002 2.05298 A1 2.09476 -0.00008 -0.00036 0.00000 -0.00036 2.09440 A2 2.09318 0.00078 0.00047 0.00000 0.00047 2.09365 A3 2.09522 -0.00070 -0.00009 0.00000 -0.00009 2.09513 A4 2.09402 -0.00009 0.00098 0.00000 0.00098 2.09500 A5 2.09390 0.00004 -0.00230 0.00000 -0.00230 2.09160 A6 2.09526 0.00006 0.00130 0.00000 0.00130 2.09656 A7 2.09435 -0.00017 -0.00037 0.00000 -0.00037 2.09397 A8 2.09385 0.00025 0.00057 0.00000 0.00057 2.09443 A9 2.09499 -0.00008 -0.00021 0.00000 -0.00021 2.09478 A10 2.09434 -0.00000 -0.00008 0.00000 -0.00008 2.09426 A11 2.09401 0.00063 -0.00048 0.00000 -0.00048 2.09352 A12 2.09482 -0.00063 0.00056 0.00000 0.00056 2.09538 A13 2.09437 0.00020 0.00016 0.00000 0.00016 2.09453 A14 2.09530 -0.00004 0.00119 0.00000 0.00119 2.09648 A15 2.09351 -0.00015 -0.00135 0.00000 -0.00135 2.09216 A16 2.09453 0.00015 -0.00036 0.00000 -0.00036 2.09417 A17 2.09396 0.00009 0.00110 0.00000 0.00110 2.09506 A18 2.09470 -0.00024 -0.00075 0.00000 -0.00075 2.09395 A19 2.10808 -0.00003 -0.00148 0.00000 -0.00148 2.10660 A20 2.10844 -0.00020 0.00116 0.00000 0.00116 2.10960 A21 2.06667 0.00023 0.00032 0.00000 0.00032 2.06699 A22 2.10916 -0.00011 -0.00009 0.00000 -0.00009 2.10907 A23 2.08290 0.00004 0.00042 0.00000 0.00042 2.08332 A24 2.09112 0.00007 -0.00033 0.00000 -0.00033 2.09079 A25 2.09774 -0.00004 -0.00022 0.00000 -0.00022 2.09752 A26 2.08862 0.00004 0.00029 0.00000 0.00029 2.08891 A27 2.09682 -0.00000 -0.00008 0.00000 -0.00008 2.09675 A28 2.08592 0.00005 0.00019 0.00000 0.00019 2.08612 A29 2.09863 -0.00003 -0.00007 0.00000 -0.00007 2.09856 A30 2.09864 -0.00002 -0.00013 0.00000 -0.00013 2.09851 A31 2.09785 -0.00005 -0.00010 0.00000 -0.00010 2.09776 A32 2.09681 0.00000 -0.00023 0.00000 -0.00023 2.09658 A33 2.08852 0.00005 0.00032 0.00000 0.00032 2.08884 A34 2.10901 -0.00007 -0.00011 0.00000 -0.00011 2.10891 A35 2.08325 -0.00003 0.00031 0.00000 0.00031 2.08356 A36 2.09091 0.00010 -0.00020 0.00000 -0.00020 2.09071 A37 2.10751 -0.00013 0.00124 0.00000 0.00124 2.10875 A38 2.10914 -0.00012 -0.00142 0.00000 -0.00142 2.10772 A39 2.06653 0.00025 0.00018 0.00000 0.00018 2.06671 A40 2.10908 -0.00008 -0.00003 0.00000 -0.00003 2.10904 A41 2.08336 -0.00004 0.00001 0.00000 0.00001 2.08337 A42 2.09074 0.00012 0.00002 0.00000 0.00002 2.09077 A43 2.09788 -0.00005 -0.00010 0.00000 -0.00010 2.09779 A44 2.08845 0.00006 0.00032 0.00000 0.00032 2.08877 A45 2.09685 -0.00000 -0.00023 0.00000 -0.00023 2.09662 A46 2.08585 0.00005 0.00020 0.00000 0.00020 2.08606 A47 2.09869 -0.00003 -0.00016 0.00000 -0.00016 2.09853 A48 2.09864 -0.00003 -0.00004 0.00000 -0.00004 2.09859 A49 2.09778 -0.00004 -0.00020 0.00000 -0.00020 2.09757 A50 2.09679 0.00000 -0.00007 0.00000 -0.00007 2.09673 A51 2.08861 0.00004 0.00027 0.00000 0.00027 2.08888 A52 2.10924 -0.00012 -0.00005 0.00000 -0.00005 2.10919 A53 2.08308 0.00002 0.00022 0.00000 0.00022 2.08330 A54 2.09086 0.00009 -0.00017 0.00000 -0.00017 2.09069 A55 2.10993 -0.00017 -0.00022 0.00000 -0.00022 2.10971 A56 2.10638 0.00010 0.00055 0.00000 0.00055 2.10693 A57 2.06688 0.00006 -0.00034 0.00000 -0.00034 2.06654 A58 2.10896 -0.00003 0.00019 0.00000 0.00019 2.10915 A59 2.08304 0.00003 0.00063 0.00000 0.00063 2.08367 A60 2.09118 0.00000 -0.00082 0.00000 -0.00082 2.09036 A61 2.09775 -0.00001 0.00005 0.00000 0.00005 2.09780 A62 2.08874 0.00000 -0.00012 0.00000 -0.00012 2.08861 A63 2.09669 0.00000 0.00008 0.00000 0.00008 2.09677 A64 2.08605 0.00002 -0.00012 0.00000 -0.00012 2.08593 A65 2.09852 -0.00001 0.00013 0.00000 0.00013 2.09864 A66 2.09862 -0.00001 -0.00000 0.00000 -0.00000 2.09862 A67 2.09774 -0.00002 -0.00000 0.00000 -0.00000 2.09774 A68 2.09674 0.00000 -0.00002 0.00000 -0.00002 2.09672 A69 2.08870 0.00001 0.00002 0.00000 0.00002 2.08873 A70 2.10897 -0.00002 0.00022 0.00000 0.00022 2.10920 A71 2.08281 0.00004 0.00043 0.00000 0.00043 2.08324 A72 2.09140 -0.00001 -0.00065 0.00000 -0.00065 2.09075 A73 2.10874 -0.00015 -0.00260 0.00000 -0.00260 2.10615 A74 2.10772 0.00014 0.00269 0.00000 0.00269 2.11041 A75 2.06672 0.00000 -0.00009 0.00000 -0.00009 2.06663 A76 2.10902 -0.00000 0.00010 0.00000 0.00010 2.10912 A77 2.08280 0.00005 0.00065 0.00000 0.00065 2.08345 A78 2.09136 -0.00005 -0.00074 0.00000 -0.00074 2.09061 A79 2.09785 -0.00002 -0.00015 0.00000 -0.00015 2.09770 A80 2.08864 0.00001 0.00004 0.00000 0.00004 2.08867 A81 2.09670 0.00001 0.00011 0.00000 0.00011 2.09681 A82 2.08598 0.00001 -0.00006 0.00000 -0.00006 2.08593 A83 2.09853 -0.00000 0.00022 0.00000 0.00022 2.09875 A84 2.09867 -0.00001 -0.00016 0.00000 -0.00016 2.09851 A85 2.09777 -0.00001 0.00011 0.00000 0.00011 2.09788 A86 2.09686 -0.00001 -0.00017 0.00000 -0.00017 2.09670 A87 2.08855 0.00002 0.00005 0.00000 0.00005 2.08861 A88 2.10901 0.00001 0.00008 0.00000 0.00008 2.10909 A89 2.08297 0.00002 0.00065 0.00000 0.00065 2.08362 A90 2.09120 -0.00003 -0.00073 0.00000 -0.00073 2.09047 A91 2.10869 -0.00024 -0.00163 0.00000 -0.00163 2.10706 A92 2.10732 0.00030 0.00214 0.00000 0.00214 2.10946 A93 2.06718 -0.00006 -0.00052 0.00000 -0.00052 2.06666 A94 2.10862 0.00006 0.00054 0.00000 0.00054 2.10917 A95 2.08310 -0.00001 0.00039 0.00000 0.00039 2.08349 A96 2.09146 -0.00005 -0.00094 0.00000 -0.00094 2.09052 A97 2.09802 -0.00005 -0.00040 0.00000 -0.00040 2.09762 A98 2.08839 0.00005 0.00044 0.00000 0.00044 2.08883 A99 2.09677 -0.00001 -0.00004 0.00000 -0.00004 2.09673 A100 2.08601 0.00002 0.00005 0.00000 0.00005 2.08606 A101 2.09858 -0.00002 0.00015 0.00000 0.00015 2.09873 A102 2.09859 0.00000 -0.00020 0.00000 -0.00020 2.09839 A103 2.09766 0.00001 -0.00005 0.00000 -0.00005 2.09761 A104 2.09701 -0.00004 -0.00066 0.00000 -0.00066 2.09636 A105 2.08851 0.00002 0.00071 0.00000 0.00071 2.08922 A106 2.10887 0.00002 0.00038 0.00000 0.00038 2.10924 A107 2.08299 0.00002 0.00009 0.00000 0.00009 2.08309 A108 2.09132 -0.00004 -0.00047 0.00000 -0.00047 2.09085 A109 2.11013 -0.00020 -0.00085 0.00000 -0.00085 2.10929 A110 2.10596 0.00014 0.00097 0.00000 0.00097 2.10693 A111 2.06709 0.00006 -0.00012 0.00000 -0.00012 2.06697 A112 2.10881 -0.00002 0.00020 0.00000 0.00020 2.10901 A113 2.08327 0.00000 0.00014 0.00000 0.00014 2.08341 A114 2.09109 0.00002 -0.00034 0.00000 -0.00034 2.09075 A115 2.09780 -0.00003 -0.00016 0.00000 -0.00016 2.09764 A116 2.08880 0.00001 -0.00004 0.00000 -0.00004 2.08876 A117 2.09659 0.00002 0.00020 0.00000 0.00020 2.09679 A118 2.08612 0.00001 -0.00004 0.00000 -0.00004 2.08608 A119 2.09840 0.00000 0.00025 0.00000 0.00025 2.09865 A120 2.09866 -0.00002 -0.00021 0.00000 -0.00021 2.09845 A121 2.09759 0.00001 0.00014 0.00000 0.00014 2.09773 A122 2.09681 -0.00001 -0.00016 0.00000 -0.00016 2.09664 A123 2.08879 0.00000 0.00002 0.00000 0.00002 2.08881 A124 2.10894 -0.00003 -0.00002 0.00000 -0.00002 2.10892 A125 2.08278 0.00003 0.00045 0.00000 0.00045 2.08323 A126 2.09145 0.00000 -0.00043 0.00000 -0.00043 2.09103 D1 0.00217 -0.00006 -0.00219 0.00000 -0.00219 -0.00002 D2 -3.13689 0.00001 0.00218 0.00000 0.00219 -3.13470 D3 3.13579 -0.00009 0.00045 0.00000 0.00045 3.13624 D4 -0.00327 -0.00001 0.00483 0.00000 0.00483 0.00156 D5 -0.00018 0.00002 0.00578 0.00000 0.00578 0.00560 D6 3.14141 -0.00004 0.00841 0.00000 0.00841 -3.13336 D7 -3.13379 0.00004 0.00313 0.00000 0.00313 -3.13065 D8 0.00780 -0.00001 0.00576 0.00000 0.00576 0.01356 D9 1.91390 0.00033 -0.00455 0.00000 -0.00455 1.90935 D10 -1.22653 0.00025 -0.00535 0.00000 -0.00535 -1.23189 D11 -1.23567 0.00031 -0.00191 0.00000 -0.00191 -1.23757 D12 1.90709 0.00023 -0.00271 0.00000 -0.00271 1.90438 D13 -0.00273 0.00006 -0.00281 0.00000 -0.00281 -0.00554 D14 3.13815 0.00003 -0.00452 0.00000 -0.00452 3.13363 D15 3.13633 -0.00001 -0.00721 0.00000 -0.00720 3.12912 D16 -0.00598 -0.00004 -0.00892 0.00000 -0.00892 -0.01490 D17 1.93833 0.00007 -0.00532 0.00000 -0.00533 1.93301 D18 -1.20277 0.00006 -0.00245 0.00000 -0.00246 -1.20522 D19 -1.20072 0.00014 -0.00095 0.00000 -0.00095 -1.20167 D20 1.94137 0.00014 0.00192 0.00000 0.00192 1.94329 D21 0.00130 -0.00003 0.00421 0.00000 0.00421 0.00551 D22 3.13734 -0.00011 0.00365 0.00000 0.00365 3.14099 D23 -3.13958 0.00000 0.00593 0.00000 0.00593 -3.13366 D24 -0.00354 -0.00008 0.00536 0.00000 0.00536 0.00182 D25 -1.19228 0.00003 0.00868 0.00000 0.00868 -1.18360 D26 1.94843 0.00005 0.01014 0.00000 0.01014 1.95856 D27 1.94860 0.00000 0.00697 0.00000 0.00697 1.95557 D28 -1.19388 0.00002 0.00842 0.00000 0.00842 -1.18546 D29 0.00069 -0.00001 -0.00062 0.00000 -0.00062 0.00007 D30 3.13758 -0.00004 -0.00067 0.00000 -0.00067 3.13691 D31 -3.13535 0.00007 -0.00005 0.00000 -0.00005 -3.13540 D32 0.00154 0.00004 -0.00010 0.00000 -0.00010 0.00144 D33 1.92915 0.00027 0.00490 0.00000 0.00490 1.93405 D34 -1.21204 0.00021 0.00506 0.00000 0.00506 -1.20698 D35 -1.21800 0.00019 0.00433 0.00000 0.00433 -1.21367 D36 1.92400 0.00013 0.00449 0.00000 0.00449 1.92850 D37 -0.00126 0.00001 -0.00437 0.00000 -0.00437 -0.00563 D38 3.14034 0.00007 -0.00700 0.00000 -0.00700 3.13334 D39 -3.13814 0.00005 -0.00434 0.00000 -0.00434 3.14071 D40 0.00345 0.00010 -0.00696 0.00000 -0.00696 -0.00351 D41 -1.24912 0.00045 0.01043 0.00000 0.01043 -1.23869 D42 1.89365 0.00045 0.01157 0.00000 0.01157 1.90522 D43 1.88777 0.00042 0.01039 0.00000 0.01039 1.89816 D44 -1.25265 0.00042 0.01153 0.00000 0.01153 -1.24112 D45 1.88179 0.00050 0.00823 0.00000 0.00823 1.89002 D46 -1.25874 0.00048 0.00749 0.00000 0.00749 -1.25125 D47 -1.25981 0.00044 0.01086 0.00000 0.01086 -1.24894 D48 1.88285 0.00042 0.01012 0.00000 0.01012 1.89297 D49 -3.13823 -0.00003 -0.00072 0.00000 -0.00072 -3.13895 D50 0.00749 -0.00002 -0.00193 0.00000 -0.00193 0.00556 D51 0.00232 -0.00001 0.00001 0.00000 0.00001 0.00233 D52 -3.13514 0.00000 -0.00120 0.00000 -0.00120 -3.13634 D53 -3.14100 0.00001 0.00062 0.00000 0.00062 -3.14038 D54 0.00406 0.00005 0.00071 0.00000 0.00071 0.00477 D55 0.00163 -0.00001 -0.00011 0.00000 -0.00011 0.00152 D56 -3.13650 0.00003 -0.00001 0.00000 -0.00001 -3.13651 D57 -0.00396 0.00001 -0.00006 0.00000 -0.00006 -0.00402 D58 3.13940 0.00001 0.00059 0.00000 0.00059 3.14000 D59 3.13349 0.00000 0.00115 0.00000 0.00115 3.13464 D60 -0.00634 0.00000 0.00181 0.00000 0.00181 -0.00453 D61 0.00160 -0.00000 0.00022 0.00000 0.00022 0.00182 D62 -3.13987 -0.00001 0.00030 0.00000 0.00030 -3.13957 D63 3.14142 -0.00000 -0.00044 0.00000 -0.00044 3.14098 D64 -0.00005 -0.00001 -0.00036 0.00000 -0.00036 -0.00041 D65 0.00233 -0.00001 -0.00032 0.00000 -0.00032 0.00201 D66 -3.14128 -0.00001 -0.00048 0.00000 -0.00048 3.14142 D67 -3.13939 -0.00001 -0.00040 0.00000 -0.00040 -3.13980 D68 0.00019 -0.00001 -0.00057 0.00000 -0.00057 -0.00038 D69 -0.00397 0.00002 0.00027 0.00000 0.00027 -0.00370 D70 3.13414 -0.00002 0.00017 0.00000 0.00017 3.13432 D71 3.13962 0.00002 0.00043 0.00000 0.00043 3.14006 D72 -0.00545 -0.00002 0.00034 0.00000 0.00034 -0.00511 D73 -3.13907 -0.00001 0.00089 0.00000 0.00089 -3.13818 D74 0.00569 0.00004 0.00120 0.00000 0.00120 0.00690 D75 0.00138 -0.00000 -0.00023 0.00000 -0.00023 0.00115 D76 -3.13704 0.00004 0.00008 0.00000 0.00008 -3.13696 D77 -3.14013 -0.00001 -0.00076 0.00000 -0.00076 -3.14089 D78 0.00481 0.00001 -0.00098 0.00000 -0.00098 0.00382 D79 0.00260 -0.00001 0.00036 0.00000 0.00036 0.00296 D80 -3.13564 0.00001 0.00014 0.00000 0.00014 -3.13551 D81 -0.00375 0.00001 0.00007 0.00000 0.00007 -0.00368 D82 3.13965 0.00002 0.00009 0.00000 0.00009 3.13974 D83 3.13466 -0.00003 -0.00024 0.00000 -0.00024 3.13442 D84 -0.00513 -0.00003 -0.00023 0.00000 -0.00023 -0.00535 D85 0.00212 -0.00001 -0.00004 0.00000 -0.00004 0.00208 D86 -3.13972 -0.00000 -0.00001 0.00000 -0.00001 -3.13974 D87 -3.14129 -0.00001 -0.00005 0.00000 -0.00005 -3.14134 D88 0.00005 -0.00001 -0.00003 0.00000 -0.00003 0.00002 D89 0.00184 -0.00001 0.00016 0.00000 0.00016 0.00200 D90 3.14136 -0.00000 -0.00022 0.00000 -0.00022 3.14113 D91 -3.13951 -0.00001 0.00014 0.00000 0.00014 -3.13937 D92 0.00001 -0.00001 -0.00024 0.00000 -0.00024 -0.00023 D93 -0.00424 0.00002 -0.00033 0.00000 -0.00033 -0.00457 D94 3.13399 -0.00000 -0.00010 0.00000 -0.00010 3.13389 D95 3.13942 0.00001 0.00005 0.00000 0.00005 3.13947 D96 -0.00553 -0.00001 0.00028 0.00000 0.00028 -0.00525 D97 -3.13903 -0.00004 -0.00065 0.00000 -0.00065 -3.13968 D98 0.00515 -0.00002 0.00007 0.00000 0.00007 0.00522 D99 0.00217 0.00003 -0.00081 0.00000 -0.00081 0.00136 D100 -3.13684 0.00004 -0.00009 0.00000 -0.00009 -3.13693 D101 -3.13956 0.00002 0.00097 0.00000 0.00097 -3.13859 D102 0.00519 0.00005 0.00108 0.00000 0.00108 0.00627 D103 0.00243 -0.00004 0.00113 0.00000 0.00113 0.00356 D104 -3.13600 -0.00001 0.00123 0.00000 0.00123 -3.13477 D105 -0.00458 -0.00000 0.00006 0.00000 0.00006 -0.00452 D106 3.13925 -0.00000 -0.00002 0.00000 -0.00002 3.13923 D107 3.13442 -0.00001 -0.00066 0.00000 -0.00066 3.13376 D108 -0.00494 -0.00002 -0.00074 0.00000 -0.00074 -0.00568 D109 0.00236 -0.00002 0.00039 0.00000 0.00039 0.00275 D110 -3.13918 -0.00001 0.00005 0.00000 0.00005 -3.13913 D111 -3.14148 -0.00001 0.00047 0.00000 0.00047 -3.14101 D112 0.00016 -0.00001 0.00013 0.00000 0.00013 0.00029 D113 0.00219 0.00000 -0.00007 0.00000 -0.00007 0.00212 D114 3.14148 0.00001 0.00003 0.00000 0.00003 3.14151 D115 -3.13945 -0.00000 0.00027 0.00000 0.00027 -3.13918 D116 -0.00016 0.00000 0.00037 0.00000 0.00037 0.00021 D117 -0.00463 0.00002 -0.00070 0.00000 -0.00070 -0.00533 D118 3.13379 -0.00000 -0.00081 0.00000 -0.00081 3.13298 D119 3.13926 0.00002 -0.00080 0.00000 -0.00080 3.13846 D120 -0.00551 -0.00001 -0.00090 0.00000 -0.00090 -0.00642 D121 -3.14029 0.00002 0.00155 0.00000 0.00155 -3.13874 D122 0.00483 0.00001 0.00091 0.00000 0.00091 0.00574 D123 0.00217 -0.00000 0.00013 0.00000 0.00013 0.00230 D124 -3.13589 -0.00000 -0.00051 0.00000 -0.00051 -3.13640 D125 -3.13820 -0.00002 -0.00119 0.00000 -0.00119 -3.13939 D126 0.00616 -0.00001 -0.00069 0.00000 -0.00069 0.00548 D127 0.00252 0.00000 0.00023 0.00000 0.00023 0.00275 D128 -3.13630 0.00001 0.00073 0.00000 0.00073 -3.13556 D129 -0.00461 -0.00000 -0.00031 0.00000 -0.00031 -0.00492 D130 3.13940 -0.00000 -0.00070 0.00000 -0.00070 3.13870 D131 3.13343 0.00000 0.00033 0.00000 0.00033 3.13377 D132 -0.00575 0.00000 -0.00005 0.00000 -0.00005 -0.00580 D133 0.00232 0.00000 0.00013 0.00000 0.00013 0.00245 D134 -3.13929 0.00000 0.00015 0.00000 0.00015 -3.13914 D135 3.14149 0.00000 0.00052 0.00000 0.00052 -3.14118 D136 -0.00012 0.00000 0.00053 0.00000 0.00053 0.00042 D137 0.00234 -0.00000 0.00023 0.00000 0.00023 0.00256 D138 3.14147 0.00000 0.00045 0.00000 0.00045 -3.14127 D139 -3.13924 -0.00000 0.00021 0.00000 0.00021 -3.13903 D140 -0.00011 0.00000 0.00043 0.00000 0.00043 0.00032 D141 -0.00480 -0.00000 -0.00041 0.00000 -0.00041 -0.00521 D142 3.13401 -0.00001 -0.00092 0.00000 -0.00092 3.13309 D143 3.13924 -0.00000 -0.00063 0.00000 -0.00063 3.13861 D144 -0.00513 -0.00001 -0.00114 0.00000 -0.00114 -0.00627 D145 -3.13934 0.00000 0.00363 0.00000 0.00364 -3.13570 D146 0.00471 0.00003 0.00505 0.00000 0.00505 0.00976 D147 0.00177 0.00000 0.00084 0.00000 0.00084 0.00261 D148 -3.13737 0.00004 0.00225 0.00000 0.00225 -3.13512 D149 -3.13928 -0.00000 -0.00390 0.00000 -0.00390 3.14001 D150 0.00589 -0.00001 -0.00471 0.00000 -0.00471 0.00119 D151 0.00280 -0.00000 -0.00109 0.00000 -0.00109 0.00170 D152 -3.13521 -0.00001 -0.00190 0.00000 -0.00190 -3.13711 D153 -0.00455 0.00000 0.00031 0.00000 0.00031 -0.00423 D154 3.13898 0.00001 0.00078 0.00000 0.00078 3.13976 D155 3.13458 -0.00003 -0.00111 0.00000 -0.00111 3.13347 D156 -0.00508 -0.00002 -0.00064 0.00000 -0.00064 -0.00572 D157 0.00272 -0.00001 -0.00121 0.00000 -0.00121 0.00151 D158 -3.13873 -0.00001 -0.00189 0.00000 -0.00189 -3.14061 D159 -3.14081 -0.00002 -0.00168 0.00000 -0.00168 3.14069 D160 0.00093 -0.00002 -0.00236 0.00000 -0.00236 -0.00143 D161 0.00182 0.00001 0.00095 0.00000 0.00095 0.00277 D162 -3.14153 -0.00000 -0.00025 0.00000 -0.00025 3.14140 D163 -3.13992 0.00001 0.00163 0.00000 0.00163 -3.13829 D164 -0.00008 -0.00000 0.00042 0.00000 0.00042 0.00034 D165 -0.00461 -0.00000 0.00021 0.00000 0.00021 -0.00441 D166 3.13338 0.00001 0.00102 0.00000 0.00102 3.13440 D167 3.13872 0.00001 0.00141 0.00000 0.00141 3.14013 D168 -0.00647 0.00002 0.00222 0.00000 0.00222 -0.00425 D169 -3.13834 -0.00005 -0.00171 0.00000 -0.00171 -3.14004 D170 0.00647 -0.00004 -0.00149 0.00000 -0.00149 0.00498 D171 0.00212 0.00003 -0.00092 0.00000 -0.00092 0.00120 D172 -3.13626 0.00004 -0.00070 0.00000 -0.00070 -3.13696 D173 -3.14069 0.00004 0.00147 0.00000 0.00147 -3.13922 D174 0.00488 0.00006 0.00072 0.00000 0.00072 0.00560 D175 0.00204 -0.00004 0.00068 0.00000 0.00068 0.00272 D176 -3.13558 -0.00002 -0.00007 0.00000 -0.00007 -3.13565 D177 -0.00428 -0.00000 0.00060 0.00000 0.00060 -0.00368 D178 3.13939 -0.00000 0.00041 0.00000 0.00041 3.13980 D179 3.13408 -0.00001 0.00039 0.00000 0.00039 3.13447 D180 -0.00543 -0.00001 0.00019 0.00000 0.00019 -0.00524 D181 0.00224 -0.00002 -0.00003 0.00000 -0.00003 0.00221 D182 -3.13937 -0.00001 -0.00032 0.00000 -0.00032 -3.13969 D183 -3.14144 -0.00002 0.00017 0.00000 0.00017 -3.14127 D184 0.00014 -0.00001 -0.00013 0.00000 -0.00013 0.00001 D185 0.00189 0.00001 -0.00021 0.00000 -0.00021 0.00168 D186 -3.14158 0.00001 -0.00075 0.00000 -0.00075 3.14086 D187 -3.13969 0.00000 0.00009 0.00000 0.00009 -3.13960 D188 0.00003 -0.00000 -0.00045 0.00000 -0.00045 -0.00042 D189 -0.00406 0.00002 -0.00012 0.00000 -0.00012 -0.00419 D190 3.13354 0.00000 0.00063 0.00000 0.00063 3.13417 D191 3.13940 0.00002 0.00041 0.00000 0.00041 3.13981 D192 -0.00618 0.00000 0.00116 0.00000 0.00116 -0.00502 Item Value Threshold Converged? Maximum Force 0.000852 0.000450 NO RMS Force 0.000130 0.000300 YES Maximum Displacement 0.084489 0.001800 NO RMS Displacement 0.016682 0.001200 NO Predicted change in Energy=-2.326610D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C42H30 Framework group C1[X(C42H30)] Deg. of freedom 210 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.309233 0.522726 -0.000479 2 6 0 1.107400 -0.874798 -0.000763 3 6 0 -0.203718 -1.399656 -0.000780 4 6 0 -1.313564 -0.526081 0.006261 5 6 0 -1.111723 0.872176 0.006574 6 6 0 0.199583 1.396511 -0.000238 7 6 0 0.413163 2.882480 -0.010630 8 6 0 0.134606 3.637677 -1.158658 9 6 0 0.334930 5.018024 -1.172587 10 6 0 0.813750 5.668985 -0.034731 11 6 0 1.092342 4.928702 1.115158 12 6 0 0.895575 3.547902 1.125266 13 1 0 1.120988 2.977177 2.021695 14 1 0 1.465800 5.425716 2.006796 15 1 0 0.968402 6.744727 -0.043916 16 1 0 0.114174 5.584957 -2.073349 17 1 0 -0.244493 3.138276 -2.045818 18 6 0 -2.289178 1.803197 0.007969 19 6 0 -3.097224 1.941250 -1.129530 20 6 0 -4.189012 2.809291 -1.129960 21 6 0 -4.495118 3.552716 0.010841 22 6 0 -3.699670 3.422918 1.150183 23 6 0 -2.605463 2.557872 1.146680 24 1 0 -1.986353 2.467184 2.034719 25 1 0 -3.928776 3.997479 2.044011 26 1 0 -5.346702 4.228012 0.011843 27 1 0 -4.801778 2.902917 -2.022850 28 1 0 -2.868874 1.360726 -2.018891 29 6 0 -2.706535 -1.084433 0.005453 30 6 0 -3.531627 -0.961825 1.132596 31 6 0 -4.825393 -1.483021 1.131916 32 6 0 -5.319861 -2.132599 -0.000041 33 6 0 -4.509251 -2.259400 -1.129135 34 6 0 -3.213812 -1.742576 -1.124167 35 1 0 -2.585685 -1.851988 -2.003712 36 1 0 -4.884129 -2.763489 -2.016190 37 1 0 -6.328661 -2.536998 -0.002228 38 1 0 -5.447794 -1.379058 2.016971 39 1 0 -3.156344 -0.451105 2.014889 40 6 0 -0.417382 -2.884988 -0.011429 41 6 0 -0.071799 -3.649493 -1.135289 42 6 0 -0.271971 -5.029696 -1.150315 43 6 0 -0.816878 -5.672008 -0.037449 44 6 0 -1.162267 -4.922686 1.088265 45 6 0 -0.966790 -3.541780 1.098880 46 1 0 -1.245419 -2.964234 1.975712 47 1 0 -1.587081 -5.412665 1.960596 48 1 0 -0.971163 -6.747794 -0.047249 49 1 0 0.000291 -5.603332 -2.032544 50 1 0 0.359509 -3.157385 -2.002281 51 6 0 2.288997 -1.799903 0.007953 52 6 0 2.582142 -2.576906 1.137620 53 6 0 3.683879 -3.432455 1.150997 54 6 0 4.510329 -3.529746 0.030751 55 6 0 4.227340 -2.763767 -1.101440 56 6 0 3.128283 -1.905398 -1.110504 57 1 0 2.917746 -1.307136 -1.992633 58 1 0 4.864768 -2.831914 -1.979233 59 1 0 5.368457 -4.196662 0.039716 60 1 0 3.894512 -4.024950 2.037605 61 1 0 1.938838 -2.511986 2.010581 62 6 0 2.703214 1.078568 0.006496 63 6 0 3.229000 1.715621 -1.126505 64 6 0 4.525304 2.230495 -1.120276 65 6 0 5.318385 2.120910 0.022850 66 6 0 4.805871 1.490456 1.157670 67 6 0 3.510976 0.972225 1.147617 68 1 0 3.120786 0.476590 2.032120 69 1 0 5.415241 1.399055 2.053128 70 1 0 6.327956 2.523322 0.029335 71 1 0 4.914521 2.719279 -2.009732 72 1 0 2.614870 1.810346 -2.017636 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0970028 0.0969689 0.0532757 Standard basis: 6-31G(d) (6D, 7F) There are 690 symmetry adapted cartesian basis functions of A symmetry. There are 690 symmetry adapted basis functions of A symmetry. 690 basis functions, 1296 primitive gaussians, 690 cartesian basis functions 141 alpha electrons 141 beta electrons nuclear repulsion energy 4599.5483245983 Hartrees. NAtoms= 72 NActive= 72 NUniq= 72 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 690 RedAO= T EigKep= 1.37D-04 NBF= 690 NBsUse= 690 1.00D-06 EigRej= -1.00D+00 NBFU= 690 Initial guess from the checkpoint file: "/scratch/webmo-5066/610743/Gau-11051.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.980699 0.000318 -0.000100 0.195524 Ang= 22.55 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1618.55025704 A.U. after 10 cycles NFock= 10 Conv=0.98D-08 -V/T= 2.0099 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000307566 -0.000152288 -0.000189587 2 6 -0.000299887 -0.000171100 0.000063300 3 6 0.000042525 -0.000077040 0.000185250 4 6 0.000049149 0.000080834 -0.000279065 5 6 -0.000101960 0.000240014 0.000176819 6 6 -0.000098916 0.000056530 0.000190890 7 6 -0.000027322 -0.000076859 0.000213037 8 6 0.000209835 -0.000026365 -0.000015475 9 6 0.000029993 -0.000036663 0.000026012 10 6 -0.000000961 -0.000027588 -0.000026223 11 6 -0.000013277 0.000015164 -0.000081508 12 6 -0.000272699 0.000083922 0.000120896 13 1 -0.000061124 -0.000000461 0.000115287 14 1 0.000002858 -0.000018104 0.000002074 15 1 -0.000004053 0.000002763 0.000007106 16 1 -0.000011104 0.000017792 -0.000002464 17 1 0.000056637 0.000028128 0.000077332 18 6 -0.000011764 -0.000077047 0.000064536 19 6 0.000057677 0.000001377 0.000318059 20 6 0.000023066 -0.000004456 -0.000006374 21 6 0.000053049 0.000020726 -0.000011695 22 6 -0.000032773 0.000003316 -0.000017266 23 6 -0.000137850 0.000036136 -0.000128129 24 1 -0.000082463 -0.000018658 0.000032989 25 1 -0.000005106 -0.000008567 0.000002858 26 1 -0.000004040 -0.000001078 0.000006866 27 1 0.000006775 0.000016711 0.000001483 28 1 -0.000039403 0.000045257 0.000112521 29 6 0.000149608 0.000121985 -0.000247695 30 6 0.000030297 -0.000038135 -0.000303670 31 6 0.000032764 0.000006811 0.000022759 32 6 0.000000610 0.000009529 0.000028997 33 6 -0.000009343 -0.000021097 0.000015544 34 6 0.000026730 0.000073588 -0.000068934 35 1 -0.000036331 -0.000010178 -0.000018551 36 1 -0.000007841 0.000007588 0.000018148 37 1 -0.000002819 -0.000002033 -0.000005910 38 1 0.000013411 -0.000008478 -0.000005328 39 1 -0.000060392 0.000005610 -0.000050259 40 6 -0.000177740 0.000143966 -0.000198054 41 6 0.000008516 -0.000039513 0.000074424 42 6 0.000020183 0.000004415 0.000014805 43 6 0.000005227 -0.000033933 0.000007441 44 6 -0.000002579 0.000037716 0.000047511 45 6 -0.000001543 -0.000206742 0.000025234 46 1 -0.000032897 0.000020489 -0.000015899 47 1 0.000014124 -0.000005557 0.000001194 48 1 -0.000004281 0.000010768 -0.000002134 49 1 -0.000015313 0.000005939 0.000007072 50 1 -0.000004350 0.000014527 -0.000047798 51 6 0.000065733 0.000087680 0.000047924 52 6 -0.000028224 -0.000070353 0.000292069 53 6 0.000140883 -0.000019440 -0.000044801 54 6 -0.000053363 0.000165608 -0.000112352 55 6 -0.000159740 -0.000162539 0.000168000 56 6 0.000120808 0.000128586 -0.000188723 57 1 -0.000054999 -0.000084091 0.000025460 58 1 0.000033717 0.000040870 -0.000010420 59 1 0.000027627 0.000008054 0.000025282 60 1 -0.000001741 -0.000033312 -0.000012020 61 1 0.000051466 -0.000010611 -0.000048017 62 6 0.000076543 0.000059604 -0.000262823 63 6 0.000220981 -0.000096415 -0.000237726 64 6 -0.000008403 0.000025156 -0.000007193 65 6 -0.000050676 -0.000031279 0.000024386 66 6 -0.000030526 0.000023287 0.000004758 67 6 -0.000015756 -0.000062528 0.000062040 68 1 0.000018728 0.000016896 0.000045706 69 1 0.000005006 -0.000014550 -0.000008768 70 1 0.000005123 0.000008130 -0.000004066 71 1 -0.000003802 0.000002838 -0.000009446 72 1 0.000060149 -0.000031250 -0.000007696 ------------------------------------------------------------------- Cartesian Forces: Max 0.000318059 RMS 0.000093584 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001001117 RMS 0.000152906 Search for a local minimum. Step number 21 out of a maximum of 406 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 18 19 20 21 DE= -1.09D-05 DEPred=-2.33D-05 R= 4.69D-01 Trust test= 4.69D-01 RLast= 4.60D-02 DXMaxT set to 7.44D-01 ITU= 0 1 -1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 ITU= 0 Eigenvalues --- 0.00406 0.00684 0.01261 0.01832 0.02463 Eigenvalues --- 0.02595 0.02623 0.02629 0.02643 0.02668 Eigenvalues --- 0.02670 0.02679 0.02697 0.02714 0.02719 Eigenvalues --- 0.02736 0.02741 0.02747 0.02758 0.02764 Eigenvalues --- 0.02771 0.02779 0.02781 0.02788 0.02790 Eigenvalues --- 0.02796 0.02797 0.02799 0.02806 0.02810 Eigenvalues --- 0.02817 0.02820 0.02823 0.02827 0.02832 Eigenvalues --- 0.02836 0.02836 0.02842 0.02845 0.02853 Eigenvalues --- 0.02857 0.02858 0.02860 0.02860 0.02862 Eigenvalues --- 0.02863 0.02864 0.02866 0.02866 0.02868 Eigenvalues --- 0.02868 0.02872 0.02872 0.02873 0.02874 Eigenvalues --- 0.02876 0.02879 0.02879 0.02882 0.02886 Eigenvalues --- 0.02887 0.02887 0.02890 0.02901 0.02912 Eigenvalues --- 0.02949 0.03019 0.03112 0.03297 0.14544 Eigenvalues --- 0.15772 0.15951 0.15961 0.15994 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16001 0.16001 0.16004 0.16005 0.16007 Eigenvalues --- 0.16009 0.16013 0.16027 0.16032 0.21141 Eigenvalues --- 0.21495 0.21974 0.21987 0.21998 0.22000 Eigenvalues --- 0.22000 0.22000 0.22001 0.22002 0.22003 Eigenvalues --- 0.22021 0.22066 0.22303 0.23420 0.23480 Eigenvalues --- 0.23501 0.23513 0.23632 0.23688 0.24834 Eigenvalues --- 0.24907 0.24972 0.24981 0.25002 0.25034 Eigenvalues --- 0.25116 0.25175 0.25271 0.26627 0.32825 Eigenvalues --- 0.33120 0.33156 0.33163 0.33176 0.33206 Eigenvalues --- 0.33220 0.33229 0.33243 0.33256 0.33261 Eigenvalues --- 0.33263 0.33267 0.33270 0.33274 0.33276 Eigenvalues --- 0.33280 0.33286 0.33288 0.33295 0.33297 Eigenvalues --- 0.33327 0.33338 0.33354 0.33382 0.33451 Eigenvalues --- 0.33468 0.33664 0.33755 0.34482 0.36663 Eigenvalues --- 0.38574 0.42189 0.45397 0.48788 0.49641 Eigenvalues --- 0.49749 0.50024 0.50112 0.50127 0.50156 Eigenvalues --- 0.50214 0.50261 0.50297 0.50318 0.50372 Eigenvalues --- 0.50457 0.50567 0.51537 0.52499 0.52873 Eigenvalues --- 0.53591 0.54120 0.54555 0.54726 0.55071 Eigenvalues --- 0.55286 0.55431 0.55450 0.55513 0.55835 Eigenvalues --- 0.56225 0.56248 0.56298 0.56319 0.56400 Eigenvalues --- 0.56482 0.56568 0.56686 0.56712 0.56720 Eigenvalues --- 0.56763 0.56789 0.56878 0.56977 0.57171 Eigenvalues --- 0.57228 0.57235 0.57862 0.59290 0.63373 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-3.86469353D-04. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 10 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.24997 0.00000 0.00000 0.75003 0.00000 En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00812121 RMS(Int)= 0.00000880 Iteration 2 RMS(Cart)= 0.00001776 RMS(Int)= 0.00000006 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66834 0.00031 -0.00041 0.00000 -0.00041 2.66792 R2 2.66902 -0.00069 0.00048 0.00000 0.00048 2.66950 R3 2.83597 -0.00006 -0.00025 0.00000 -0.00025 2.83571 R4 2.66880 0.00022 -0.00032 0.00000 -0.00032 2.66848 R5 2.83589 -0.00004 0.00016 0.00000 0.00016 2.83605 R6 2.66909 0.00024 -0.00011 0.00000 -0.00011 2.66898 R7 2.83583 -0.00010 0.00040 0.00000 0.00040 2.83623 R8 2.66971 -0.00090 0.00039 0.00000 0.00039 2.67010 R9 2.83593 -0.00016 0.00005 0.00000 0.00005 2.83598 R10 2.66880 -0.00054 -0.00012 0.00000 -0.00012 2.66868 R11 2.83660 -0.00035 0.00023 0.00000 0.00023 2.83683 R12 2.83700 -0.00042 0.00061 0.00000 0.00061 2.83760 R13 2.64958 -0.00003 -0.00017 0.00000 -0.00017 2.64941 R14 2.64951 -0.00005 -0.00018 0.00000 -0.00018 2.64932 R15 2.63593 0.00001 0.00005 0.00000 0.00005 2.63599 R16 2.05292 0.00007 -0.00007 0.00000 -0.00007 2.05285 R17 2.63732 0.00008 -0.00009 0.00000 -0.00009 2.63724 R18 2.05409 0.00001 -0.00003 0.00000 -0.00003 2.05406 R19 2.63742 0.00004 0.00001 0.00000 0.00001 2.63743 R20 2.05383 -0.00001 0.00002 0.00000 0.00002 2.05385 R21 2.63576 0.00007 -0.00010 0.00000 -0.00010 2.63566 R22 2.05408 0.00001 -0.00003 0.00000 -0.00003 2.05405 R23 2.05287 0.00009 0.00000 0.00000 0.00000 2.05288 R24 2.64960 -0.00005 -0.00025 0.00000 -0.00025 2.64934 R25 2.64982 -0.00009 -0.00004 0.00000 -0.00004 2.64978 R26 2.63581 0.00003 -0.00003 0.00000 -0.00003 2.63578 R27 2.05287 0.00009 -0.00002 0.00000 -0.00002 2.05284 R28 2.63738 0.00006 -0.00002 0.00000 -0.00002 2.63735 R29 2.05407 0.00002 -0.00003 0.00000 -0.00003 2.05404 R30 2.63729 0.00011 -0.00014 0.00000 -0.00014 2.63715 R31 2.05383 -0.00001 0.00002 0.00000 0.00002 2.05385 R32 2.63588 0.00002 0.00006 0.00000 0.00006 2.63594 R33 2.05410 0.00001 -0.00001 0.00000 -0.00001 2.05409 R34 2.05288 0.00007 -0.00011 0.00000 -0.00011 2.05277 R35 2.64984 -0.00004 -0.00008 0.00000 -0.00008 2.64976 R36 2.65002 -0.00002 0.00003 0.00000 0.00003 2.65004 R37 2.63580 0.00005 0.00001 0.00000 0.00001 2.63580 R38 2.05287 0.00004 0.00001 0.00000 0.00001 2.05287 R39 2.63735 0.00005 -0.00012 0.00000 -0.00012 2.63724 R40 2.05408 0.00001 -0.00003 0.00000 -0.00003 2.05405 R41 2.63752 0.00004 0.00001 0.00000 0.00001 2.63753 R42 2.05383 -0.00001 0.00001 0.00000 0.00001 2.05384 R43 2.63567 0.00001 -0.00009 0.00000 -0.00009 2.63558 R44 2.05408 0.00001 -0.00002 0.00000 -0.00002 2.05405 R45 2.05287 0.00001 -0.00001 0.00000 -0.00001 2.05286 R46 2.65031 -0.00001 0.00013 0.00000 0.00013 2.65044 R47 2.64967 0.00014 -0.00030 0.00000 -0.00030 2.64937 R48 2.63565 0.00003 -0.00001 0.00000 -0.00001 2.63563 R49 2.05266 0.00004 -0.00008 0.00000 -0.00008 2.05258 R50 2.63748 0.00003 -0.00008 0.00000 -0.00008 2.63740 R51 2.05408 0.00001 -0.00003 0.00000 -0.00003 2.05406 R52 2.63751 -0.00000 0.00002 0.00000 0.00002 2.63753 R53 2.05383 -0.00000 0.00001 0.00000 0.00001 2.05384 R54 2.63563 0.00005 -0.00010 0.00000 -0.00010 2.63552 R55 2.05408 0.00001 -0.00004 0.00000 -0.00004 2.05404 R56 2.05279 -0.00002 -0.00002 0.00000 -0.00002 2.05277 R57 2.64954 0.00010 -0.00023 0.00000 -0.00023 2.64930 R58 2.64998 0.00002 0.00004 0.00000 0.00004 2.65003 R59 2.63613 -0.00010 0.00030 0.00000 0.00030 2.63643 R60 2.05287 0.00003 0.00003 0.00000 0.00003 2.05290 R61 2.63712 0.00012 -0.00033 0.00000 -0.00033 2.63680 R62 2.05406 0.00002 -0.00005 0.00000 -0.00005 2.05402 R63 2.63795 -0.00011 0.00030 0.00000 0.00030 2.63826 R64 2.05385 -0.00001 0.00003 0.00000 0.00003 2.05388 R65 2.63534 0.00012 -0.00036 0.00000 -0.00036 2.63499 R66 2.05406 0.00002 -0.00006 0.00000 -0.00006 2.05399 R67 2.05311 -0.00009 0.00011 0.00000 0.00011 2.05322 R68 2.64965 -0.00004 0.00000 0.00000 0.00000 2.64965 R69 2.64963 0.00003 -0.00017 0.00000 -0.00017 2.64945 R70 2.63584 0.00004 -0.00002 0.00000 -0.00002 2.63582 R71 2.05298 0.00001 -0.00001 0.00000 -0.00001 2.05296 R72 2.63732 0.00007 -0.00013 0.00000 -0.00013 2.63718 R73 2.05410 0.00001 -0.00002 0.00000 -0.00002 2.05408 R74 2.63748 0.00003 -0.00001 0.00000 -0.00001 2.63747 R75 2.05382 -0.00000 0.00000 0.00000 0.00000 2.05383 R76 2.63576 0.00003 -0.00009 0.00000 -0.00009 2.63567 R77 2.05410 0.00001 -0.00001 0.00000 -0.00001 2.05409 R78 2.05298 0.00002 0.00001 0.00000 0.00001 2.05299 A1 2.09440 -0.00003 -0.00018 0.00000 -0.00018 2.09423 A2 2.09365 0.00084 0.00023 0.00000 0.00023 2.09387 A3 2.09513 -0.00080 -0.00005 0.00000 -0.00005 2.09508 A4 2.09500 -0.00025 0.00047 0.00000 0.00047 2.09548 A5 2.09160 0.00058 -0.00112 0.00000 -0.00112 2.09048 A6 2.09656 -0.00033 0.00063 0.00000 0.00063 2.09719 A7 2.09397 -0.00014 -0.00018 0.00000 -0.00018 2.09379 A8 2.09443 -0.00015 0.00028 0.00000 0.00028 2.09471 A9 2.09478 0.00029 -0.00010 0.00000 -0.00010 2.09468 A10 2.09426 0.00001 -0.00004 0.00000 -0.00004 2.09422 A11 2.09352 0.00099 -0.00023 0.00000 -0.00024 2.09329 A12 2.09538 -0.00100 0.00027 0.00000 0.00027 2.09566 A13 2.09453 0.00020 0.00008 0.00000 0.00008 2.09461 A14 2.09648 -0.00054 0.00058 0.00000 0.00058 2.09706 A15 2.09216 0.00034 -0.00066 0.00000 -0.00066 2.09150 A16 2.09417 0.00021 -0.00018 0.00000 -0.00018 2.09399 A17 2.09506 -0.00034 0.00054 0.00000 0.00054 2.09560 A18 2.09395 0.00013 -0.00036 0.00000 -0.00036 2.09359 A19 2.10660 0.00008 -0.00072 0.00000 -0.00072 2.10588 A20 2.10960 -0.00023 0.00057 0.00000 0.00057 2.11016 A21 2.06699 0.00015 0.00015 0.00000 0.00015 2.06714 A22 2.10907 -0.00009 -0.00004 0.00000 -0.00004 2.10902 A23 2.08332 -0.00001 0.00021 0.00000 0.00021 2.08353 A24 2.09079 0.00010 -0.00016 0.00000 -0.00016 2.09063 A25 2.09752 0.00001 -0.00011 0.00000 -0.00011 2.09742 A26 2.08891 -0.00001 0.00014 0.00000 0.00014 2.08905 A27 2.09675 -0.00000 -0.00004 0.00000 -0.00004 2.09671 A28 2.08612 0.00002 0.00009 0.00000 0.00009 2.08621 A29 2.09856 -0.00001 -0.00003 0.00000 -0.00003 2.09853 A30 2.09851 -0.00001 -0.00006 0.00000 -0.00006 2.09845 A31 2.09776 -0.00003 -0.00005 0.00000 -0.00005 2.09771 A32 2.09658 0.00002 -0.00011 0.00000 -0.00011 2.09647 A33 2.08884 0.00001 0.00016 0.00000 0.00016 2.08900 A34 2.10891 -0.00006 -0.00005 0.00000 -0.00005 2.10885 A35 2.08356 -0.00005 0.00015 0.00000 0.00015 2.08371 A36 2.09071 0.00011 -0.00010 0.00000 -0.00010 2.09061 A37 2.10875 -0.00026 0.00060 0.00000 0.00060 2.10935 A38 2.10772 0.00007 -0.00069 0.00000 -0.00069 2.10703 A39 2.06671 0.00019 0.00009 0.00000 0.00009 2.06680 A40 2.10904 -0.00008 -0.00002 0.00000 -0.00002 2.10903 A41 2.08337 -0.00002 0.00000 0.00000 0.00000 2.08337 A42 2.09077 0.00010 0.00001 0.00000 0.00001 2.09078 A43 2.09779 -0.00003 -0.00005 0.00000 -0.00005 2.09774 A44 2.08877 0.00001 0.00016 0.00000 0.00016 2.08893 A45 2.09662 0.00002 -0.00011 0.00000 -0.00011 2.09651 A46 2.08606 0.00002 0.00010 0.00000 0.00010 2.08616 A47 2.09853 -0.00001 -0.00008 0.00000 -0.00008 2.09846 A48 2.09859 -0.00001 -0.00002 0.00000 -0.00002 2.09857 A49 2.09757 -0.00000 -0.00010 0.00000 -0.00010 2.09747 A50 2.09673 0.00001 -0.00003 0.00000 -0.00003 2.09669 A51 2.08888 -0.00001 0.00013 0.00000 0.00013 2.08902 A52 2.10919 -0.00010 -0.00003 0.00000 -0.00003 2.10916 A53 2.08330 -0.00001 0.00011 0.00000 0.00011 2.08341 A54 2.09069 0.00011 -0.00008 0.00000 -0.00008 2.09061 A55 2.10971 -0.00021 -0.00011 0.00000 -0.00011 2.10961 A56 2.10693 0.00008 0.00027 0.00000 0.00027 2.10720 A57 2.06654 0.00013 -0.00016 0.00000 -0.00016 2.06638 A58 2.10915 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2.10917 A77 2.08345 -0.00003 0.00031 0.00000 0.00031 2.08376 A78 2.09061 0.00003 -0.00036 0.00000 -0.00036 2.09025 A79 2.09770 0.00001 -0.00007 0.00000 -0.00007 2.09763 A80 2.08867 -0.00001 0.00002 0.00000 0.00002 2.08869 A81 2.09681 -0.00001 0.00005 0.00000 0.00005 2.09686 A82 2.08593 0.00001 -0.00003 0.00000 -0.00003 2.08590 A83 2.09875 -0.00002 0.00011 0.00000 0.00011 2.09885 A84 2.09851 0.00001 -0.00008 0.00000 -0.00008 2.09843 A85 2.09788 -0.00000 0.00006 0.00000 0.00006 2.09794 A86 2.09670 0.00001 -0.00008 0.00000 -0.00008 2.09661 A87 2.08861 -0.00000 0.00003 0.00000 0.00003 2.08863 A88 2.10909 -0.00002 0.00004 0.00000 0.00004 2.10913 A89 2.08362 -0.00002 0.00032 0.00000 0.00032 2.08393 A90 2.09047 0.00004 -0.00035 0.00000 -0.00035 2.09012 A91 2.10706 -0.00012 -0.00079 0.00000 -0.00079 2.10627 A92 2.10946 0.00007 0.00104 0.00000 0.00104 2.11050 A93 2.06666 0.00005 -0.00025 0.00000 -0.00025 2.06641 A94 2.10917 -0.00004 0.00026 0.00000 0.00026 2.10943 A95 2.08349 -0.00005 0.00019 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-0.00002 -0.00073 0.00000 -0.00073 0.00426 D171 0.00120 0.00006 -0.00045 0.00000 -0.00045 0.00075 D172 -3.13696 0.00006 -0.00034 0.00000 -0.00034 -3.13730 D173 -3.13922 0.00002 0.00071 0.00000 0.00071 -3.13850 D174 0.00560 0.00005 0.00035 0.00000 0.00035 0.00595 D175 0.00272 -0.00006 0.00033 0.00000 0.00033 0.00305 D176 -3.13565 -0.00002 -0.00003 0.00000 -0.00003 -3.13568 D177 -0.00368 -0.00002 0.00029 0.00000 0.00029 -0.00338 D178 3.13980 -0.00001 0.00020 0.00000 0.00020 3.14000 D179 3.13447 -0.00002 0.00019 0.00000 0.00019 3.13466 D180 -0.00524 -0.00001 0.00009 0.00000 0.00009 -0.00515 D181 0.00221 -0.00002 -0.00001 0.00000 -0.00001 0.00220 D182 -3.13969 0.00000 -0.00016 0.00000 -0.00016 -3.13985 D183 -3.14127 -0.00003 0.00008 0.00000 0.00008 -3.14119 D184 0.00001 -0.00001 -0.00006 0.00000 -0.00006 -0.00005 D185 0.00168 0.00002 -0.00010 0.00000 -0.00010 0.00158 D186 3.14086 0.00002 -0.00037 0.00000 -0.00037 3.14049 D187 -3.13960 -0.00001 0.00004 0.00000 0.00004 -3.13956 D188 -0.00042 0.00000 -0.00022 0.00000 -0.00022 -0.00064 D189 -0.00419 0.00002 -0.00006 0.00000 -0.00006 -0.00425 D190 3.13417 -0.00001 0.00031 0.00000 0.00031 3.13447 D191 3.13981 0.00002 0.00020 0.00000 0.00020 3.14001 D192 -0.00502 -0.00002 0.00057 0.00000 0.00057 -0.00445 Item Value Threshold Converged? Maximum Force 0.001001 0.000450 NO RMS Force 0.000153 0.000300 YES Maximum Displacement 0.041114 0.001800 NO RMS Displacement 0.008120 0.001200 NO Predicted change in Energy=-4.929839D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C42H30 Framework group C1[X(C42H30)] Deg. of freedom 210 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.365657 0.347885 0.000648 2 6 0 0.984277 -1.011431 -0.000509 3 6 0 -0.383523 -1.362358 -0.001202 4 6 0 -1.370907 -0.352524 0.007708 5 6 0 -0.989669 1.008026 0.008056 6 6 0 0.378394 1.358258 -0.000218 7 6 0 0.781991 2.804522 -0.015007 8 6 0 0.596639 3.586754 -1.163652 9 6 0 0.972684 4.929882 -1.182428 10 6 0 1.537280 5.516128 -0.048781 11 6 0 1.724662 4.748549 1.101696 12 6 0 1.352006 3.404606 1.116577 13 1 0 1.507015 2.811556 2.013453 14 1 0 2.163895 5.195331 1.989919 15 1 0 1.828795 6.563075 -0.061616 16 1 0 0.821608 5.518785 -2.083457 17 1 0 0.152244 3.138400 -2.047725 18 6 0 -2.036126 2.084355 0.011014 19 6 0 -2.825114 2.323283 -1.122978 20 6 0 -3.794175 3.326459 -1.121338 21 6 0 -3.994495 4.106924 0.018189 22 6 0 -3.216886 3.877871 1.154118 23 6 0 -2.244987 2.877334 1.148435 24 1 0 -1.638367 2.709327 2.033753 25 1 0 -3.364271 4.480259 2.046827 26 1 0 -4.750597 4.887656 0.020780 27 1 0 -4.394259 3.496711 -2.011493 28 1 0 -2.679299 1.715132 -2.011221 29 6 0 -2.824371 -0.726226 0.008489 30 6 0 -3.625820 -0.496091 1.135810 31 6 0 -4.976199 -0.845324 1.136733 32 6 0 -5.551524 -1.427144 0.006206 33 6 0 -4.764950 -1.659841 -1.123034 34 6 0 -3.413489 -1.315321 -1.119549 35 1 0 -2.805629 -1.507170 -1.999210 36 1 0 -5.202624 -2.112510 -2.009043 37 1 0 -6.604212 -1.697468 0.005220 38 1 0 -5.579132 -0.660235 2.021997 39 1 0 -3.187313 -0.036635 2.017136 40 6 0 -0.787861 -2.807666 -0.015641 41 6 0 -0.539144 -3.607435 -1.140658 42 6 0 -0.916540 -4.949964 -1.161247 43 6 0 -1.545111 -5.519278 -0.052816 44 6 0 -1.795478 -4.734602 1.073966 45 6 0 -1.422807 -3.390753 1.089991 46 1 0 -1.628691 -2.784630 1.967620 47 1 0 -2.283967 -5.167883 1.942934 48 1 0 -1.837567 -6.565942 -0.066741 49 1 0 -0.717174 -5.551486 -2.044369 50 1 0 -0.043945 -3.173249 -2.004397 51 6 0 2.037097 -2.080896 0.010780 52 6 0 2.226386 -2.886440 1.142477 53 6 0 3.210018 -3.875661 1.160383 54 6 0 4.019728 -4.079869 0.042518 55 6 0 3.838820 -3.286815 -1.092140 56 6 0 2.858270 -2.295542 -1.105528 57 1 0 2.727237 -1.677920 -1.989774 58 1 0 4.464558 -3.437728 -1.967975 59 1 0 4.786368 -4.850179 0.055046 60 1 0 3.341243 -4.488469 2.048460 61 1 0 1.594447 -2.738733 2.013673 62 6 0 2.819754 0.718470 0.008051 63 6 0 3.423902 1.280276 -1.125688 64 6 0 4.775675 1.624056 -1.119400 65 6 0 5.547376 1.415279 0.024459 66 6 0 4.957318 0.858005 1.159899 67 6 0 3.606514 0.510857 1.149803 68 1 0 3.155452 0.071376 2.035048 69 1 0 5.549485 0.690182 2.055829 70 1 0 6.600389 1.684230 0.031147 71 1 0 5.224988 2.057053 -2.009421 72 1 0 2.827691 1.451598 -2.017543 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0970097 0.0969697 0.0532705 Standard basis: 6-31G(d) (6D, 7F) There are 690 symmetry adapted cartesian basis functions of A symmetry. There are 690 symmetry adapted basis functions of A symmetry. 690 basis functions, 1296 primitive gaussians, 690 cartesian basis functions 141 alpha electrons 141 beta electrons nuclear repulsion energy 4599.6744598491 Hartrees. NAtoms= 72 NActive= 72 NUniq= 72 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 690 RedAO= T EigKep= 1.37D-04 NBF= 690 NBsUse= 690 1.00D-06 EigRej= -1.00D+00 NBFU= 690 Initial guess from the checkpoint file: "/scratch/webmo-5066/610743/Gau-11051.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.997899 0.000137 -0.000088 0.064782 Ang= 7.43 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1618.55027182 A.U. after 10 cycles NFock= 10 Conv=0.46D-08 -V/T= 2.0099 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000616724 -0.000143989 -0.000423996 2 6 -0.000598114 -0.000207968 0.000157300 3 6 0.000204144 -0.000116571 0.000343156 4 6 0.000077913 0.000103445 -0.000359266 5 6 0.000037915 0.000283321 0.000223755 6 6 -0.000286838 0.000051748 0.000137727 7 6 -0.000057632 -0.000042602 0.000503473 8 6 0.000161968 0.000045851 -0.000127082 9 6 0.000046725 -0.000046652 0.000058572 10 6 -0.000003210 -0.000062070 -0.000078244 11 6 -0.000017139 0.000035901 -0.000120681 12 6 -0.000320291 -0.000000523 0.000132581 13 1 -0.000053019 0.000008122 0.000112489 14 1 0.000004471 -0.000033380 0.000012801 15 1 -0.000007740 0.000003955 0.000010210 16 1 -0.000018029 0.000036857 0.000001441 17 1 0.000083058 0.000015080 0.000107686 18 6 -0.000150582 -0.000152070 0.000189943 19 6 0.000123694 0.000094213 0.000361210 20 6 0.000028016 -0.000020281 -0.000016999 21 6 0.000114443 0.000056590 -0.000043477 22 6 -0.000104569 -0.000009580 0.000007143 23 6 -0.000017947 0.000001122 -0.000159979 24 1 -0.000105799 -0.000036249 0.000041756 25 1 -0.000010920 -0.000018012 0.000009678 26 1 -0.000005595 -0.000001238 0.000007897 27 1 0.000003135 0.000035180 0.000008418 28 1 -0.000040037 0.000049822 0.000104729 29 6 0.000165520 0.000093093 -0.000302999 30 6 0.000073848 -0.000102408 -0.000354129 31 6 0.000026137 -0.000013573 0.000036352 32 6 0.000015549 0.000038460 0.000054325 33 6 0.000011054 -0.000046949 0.000028752 34 6 0.000029417 0.000148943 -0.000097035 35 1 -0.000044280 -0.000018260 -0.000048353 36 1 -0.000014020 0.000014011 0.000028353 37 1 -0.000000966 -0.000003273 -0.000011123 38 1 0.000020787 -0.000016734 -0.000008744 39 1 -0.000098253 0.000038802 -0.000069025 40 6 -0.000317991 0.000335033 -0.000388568 41 6 0.000010672 -0.000049452 0.000165052 42 6 0.000032227 0.000007765 -0.000002709 43 6 0.000016071 -0.000076909 0.000042636 44 6 -0.000032632 0.000074348 0.000103866 45 6 -0.000001339 -0.000356018 0.000011029 46 1 -0.000052771 0.000031135 -0.000043191 47 1 0.000033644 -0.000016280 -0.000001379 48 1 -0.000006678 0.000018293 -0.000005433 49 1 -0.000026716 0.000013101 0.000011180 50 1 -0.000002537 -0.000010005 -0.000094900 51 6 0.000083720 0.000068361 0.000124727 52 6 -0.000072154 -0.000139993 0.000497530 53 6 0.000268059 -0.000013957 -0.000096219 54 6 -0.000107757 0.000296384 -0.000181768 55 6 -0.000306419 -0.000285939 0.000296699 56 6 0.000263330 0.000226310 -0.000315359 57 1 -0.000069557 -0.000134360 0.000010155 58 1 0.000056444 0.000078015 -0.000021938 59 1 0.000048937 0.000020988 0.000041817 60 1 0.000001855 -0.000065352 -0.000023134 61 1 0.000057921 -0.000021514 -0.000101564 62 6 0.000062952 0.000138711 -0.000344636 63 6 0.000205467 -0.000071716 -0.000289539 64 6 0.000012172 0.000047535 0.000007434 65 6 -0.000090816 -0.000068757 0.000033983 66 6 -0.000091926 0.000027596 -0.000001997 67 6 0.000009339 -0.000147762 0.000092232 68 1 0.000037263 0.000048795 0.000064771 69 1 0.000010947 -0.000026558 -0.000013134 70 1 0.000008431 0.000015162 -0.000011552 71 1 -0.000010487 0.000007649 -0.000013339 72 1 0.000080793 -0.000032748 -0.000011360 ------------------------------------------------------------------- Cartesian Forces: Max 0.000616724 RMS 0.000147194 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001202068 RMS 0.000185546 Search for a local minimum. Step number 22 out of a maximum of 406 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 19 20 21 22 DE= -1.48D-05 DEPred=-4.93D-07 R= 3.00D+01 TightC=F SS= 1.41D+00 RLast= 2.24D-02 DXNew= 1.2511D+00 6.7169D-02 Trust test= 3.00D+01 RLast= 2.24D-02 DXMaxT set to 7.44D-01 ITU= 1 0 1 -1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 ITU= 1 0 Eigenvalues --- 0.00275 0.00771 0.01307 0.01883 0.02458 Eigenvalues --- 0.02588 0.02620 0.02627 0.02642 0.02669 Eigenvalues --- 0.02674 0.02681 0.02698 0.02717 0.02721 Eigenvalues --- 0.02733 0.02744 0.02747 0.02760 0.02767 Eigenvalues --- 0.02774 0.02775 0.02784 0.02787 0.02791 Eigenvalues --- 0.02794 0.02797 0.02800 0.02807 0.02813 Eigenvalues --- 0.02816 0.02817 0.02824 0.02829 0.02832 Eigenvalues --- 0.02835 0.02838 0.02842 0.02844 0.02854 Eigenvalues --- 0.02856 0.02859 0.02859 0.02860 0.02862 Eigenvalues --- 0.02864 0.02864 0.02866 0.02867 0.02868 Eigenvalues --- 0.02868 0.02871 0.02872 0.02873 0.02874 Eigenvalues --- 0.02876 0.02879 0.02880 0.02884 0.02886 Eigenvalues --- 0.02887 0.02890 0.02894 0.02905 0.02915 Eigenvalues --- 0.02958 0.03040 0.03168 0.03377 0.14629 Eigenvalues --- 0.15802 0.15949 0.15960 0.15995 0.15997 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16001 0.16003 0.16005 0.16006 Eigenvalues --- 0.16009 0.16013 0.16032 0.16058 0.21247 Eigenvalues --- 0.21683 0.21970 0.21986 0.21998 0.22000 Eigenvalues --- 0.22000 0.22000 0.22001 0.22001 0.22004 Eigenvalues --- 0.22045 0.22064 0.22454 0.23425 0.23475 Eigenvalues --- 0.23497 0.23502 0.23632 0.23880 0.24816 Eigenvalues --- 0.24940 0.24964 0.24979 0.24995 0.25036 Eigenvalues --- 0.25146 0.25193 0.25850 0.26511 0.32797 Eigenvalues --- 0.33121 0.33157 0.33165 0.33179 0.33207 Eigenvalues --- 0.33220 0.33230 0.33243 0.33256 0.33261 Eigenvalues --- 0.33263 0.33267 0.33272 0.33274 0.33278 Eigenvalues --- 0.33280 0.33285 0.33289 0.33292 0.33297 Eigenvalues --- 0.33326 0.33338 0.33355 0.33379 0.33450 Eigenvalues --- 0.33469 0.33671 0.33762 0.34480 0.36692 Eigenvalues --- 0.38770 0.42339 0.45341 0.48714 0.49644 Eigenvalues --- 0.49722 0.50028 0.50111 0.50128 0.50142 Eigenvalues --- 0.50195 0.50248 0.50303 0.50318 0.50391 Eigenvalues --- 0.50463 0.50559 0.51561 0.52443 0.52912 Eigenvalues --- 0.53575 0.54147 0.54618 0.54708 0.55081 Eigenvalues --- 0.55275 0.55389 0.55447 0.55536 0.55836 Eigenvalues --- 0.56228 0.56253 0.56315 0.56388 0.56406 Eigenvalues --- 0.56480 0.56573 0.56686 0.56720 0.56735 Eigenvalues --- 0.56782 0.56843 0.56894 0.56981 0.57171 Eigenvalues --- 0.57231 0.57250 0.57899 0.59297 0.62392 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-4.31889545D-04. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: -1.37083 3.00000 0.23999 -0.86916 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.07241273 RMS(Int)= 0.00168840 Iteration 2 RMS(Cart)= 0.00288990 RMS(Int)= 0.00000299 Iteration 3 RMS(Cart)= 0.00000446 RMS(Int)= 0.00000198 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000198 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66792 0.00046 0.00129 0.00032 0.00162 2.66954 R2 2.66950 -0.00089 -0.00080 0.00101 0.00021 2.66971 R3 2.83571 0.00001 0.00021 -0.00033 -0.00012 2.83560 R4 2.66848 0.00028 0.00106 -0.00029 0.00078 2.66926 R5 2.83605 -0.00006 -0.00034 -0.00014 -0.00048 2.83556 R6 2.66898 0.00034 0.00054 -0.00025 0.00029 2.66927 R7 2.83623 -0.00022 -0.00053 0.00005 -0.00048 2.83576 R8 2.67010 -0.00105 -0.00043 0.00002 -0.00041 2.66969 R9 2.83598 -0.00017 -0.00015 -0.00031 -0.00045 2.83553 R10 2.66868 -0.00039 0.00032 0.00026 0.00058 2.66926 R11 2.83683 -0.00041 -0.00074 -0.00053 -0.00127 2.83557 R12 2.83760 -0.00059 -0.00140 -0.00034 -0.00174 2.83586 R13 2.64941 0.00004 0.00048 0.00027 0.00075 2.65016 R14 2.64932 0.00003 0.00047 0.00015 0.00062 2.64995 R15 2.63599 0.00001 -0.00019 -0.00023 -0.00042 2.63556 R16 2.05285 0.00008 0.00023 -0.00046 -0.00023 2.05262 R17 2.63724 0.00012 0.00012 0.00012 0.00024 2.63748 R18 2.05406 0.00002 0.00014 -0.00015 -0.00002 2.05404 R19 2.63743 0.00005 -0.00006 0.00013 0.00007 2.63750 R20 2.05385 -0.00001 0.00003 -0.00008 -0.00005 2.05380 R21 2.63566 0.00011 0.00008 -0.00021 -0.00013 2.63553 R22 2.05405 0.00002 0.00013 -0.00014 -0.00001 2.05405 R23 2.05288 0.00008 0.00000 -0.00014 -0.00014 2.05274 R24 2.64934 0.00006 0.00067 -0.00011 0.00056 2.64991 R25 2.64978 -0.00004 0.00016 0.00027 0.00042 2.65020 R26 2.63578 0.00004 -0.00009 -0.00014 -0.00024 2.63554 R27 2.05284 0.00009 0.00011 -0.00021 -0.00010 2.05274 R28 2.63735 0.00008 0.00005 0.00017 0.00021 2.63757 R29 2.05404 0.00003 0.00014 -0.00012 0.00002 2.05405 R30 2.63715 0.00018 0.00022 0.00006 0.00028 2.63743 R31 2.05385 -0.00001 0.00004 -0.00009 -0.00006 2.05379 R32 2.63594 -0.00001 -0.00016 -0.00007 -0.00023 2.63571 R33 2.05409 0.00001 0.00010 -0.00013 -0.00003 2.05406 R34 2.05277 0.00010 0.00030 -0.00051 -0.00021 2.05256 R35 2.64976 -0.00002 0.00038 0.00005 0.00042 2.65018 R36 2.65004 -0.00000 0.00012 0.00003 0.00015 2.65019 R37 2.63580 0.00007 -0.00014 -0.00011 -0.00024 2.63556 R38 2.05287 0.00003 -0.00014 0.00004 -0.00010 2.05278 R39 2.63724 0.00010 0.00018 0.00009 0.00026 2.63750 R40 2.05405 0.00002 0.00012 -0.00013 -0.00002 2.05404 R41 2.63753 0.00006 -0.00005 0.00006 0.00001 2.63753 R42 2.05384 -0.00001 0.00008 -0.00013 -0.00005 2.05379 R43 2.63558 0.00004 0.00007 -0.00010 -0.00003 2.63555 R44 2.05405 0.00002 0.00012 -0.00012 0.00000 2.05406 R45 2.05286 0.00001 -0.00008 -0.00007 -0.00015 2.05271 R46 2.65044 -0.00004 -0.00030 0.00023 -0.00007 2.65037 R47 2.64937 0.00022 0.00068 0.00008 0.00076 2.65013 R48 2.63563 0.00005 -0.00003 0.00000 -0.00002 2.63561 R49 2.05258 0.00005 0.00016 -0.00005 0.00011 2.05269 R50 2.63740 0.00007 0.00007 -0.00004 0.00003 2.63743 R51 2.05406 0.00002 0.00013 -0.00016 -0.00003 2.05403 R52 2.63753 -0.00001 -0.00003 0.00003 0.00000 2.63753 R53 2.05384 -0.00000 0.00005 -0.00010 -0.00004 2.05379 R54 2.63552 0.00010 0.00007 -0.00012 -0.00006 2.63547 R55 2.05404 0.00002 0.00016 -0.00017 -0.00001 2.05403 R56 2.05277 -0.00003 0.00007 -0.00008 -0.00001 2.05276 R57 2.64930 0.00016 0.00043 0.00026 0.00069 2.65000 R58 2.65003 0.00001 0.00025 -0.00014 0.00012 2.65014 R59 2.63643 -0.00018 -0.00065 0.00003 -0.00062 2.63581 R60 2.05290 0.00004 -0.00002 -0.00008 -0.00010 2.05280 R61 2.63680 0.00023 0.00056 -0.00000 0.00055 2.63735 R62 2.05402 0.00003 0.00017 -0.00016 0.00001 2.05403 R63 2.63826 -0.00019 -0.00062 0.00015 -0.00047 2.63779 R64 2.05388 -0.00002 0.00003 -0.00010 -0.00007 2.05381 R65 2.63499 0.00022 0.00061 -0.00020 0.00041 2.63539 R66 2.05399 0.00004 0.00020 -0.00019 0.00000 2.05400 R67 2.05322 -0.00012 -0.00029 -0.00001 -0.00030 2.05292 R68 2.64965 -0.00001 0.00021 0.00022 0.00043 2.65008 R69 2.64945 0.00008 0.00062 0.00007 0.00068 2.65014 R70 2.63582 0.00006 -0.00009 -0.00010 -0.00019 2.63563 R71 2.05296 0.00003 -0.00002 -0.00031 -0.00033 2.05264 R72 2.63718 0.00014 0.00022 0.00003 0.00025 2.63743 R73 2.05408 0.00002 0.00011 -0.00014 -0.00003 2.05405 R74 2.63747 0.00004 0.00002 0.00011 0.00013 2.63760 R75 2.05383 -0.00000 0.00008 -0.00011 -0.00003 2.05379 R76 2.63567 0.00008 -0.00001 -0.00017 -0.00018 2.63548 R77 2.05409 0.00001 0.00010 -0.00012 -0.00002 2.05406 R78 2.05299 0.00001 -0.00007 -0.00018 -0.00026 2.05274 A1 2.09423 0.00000 0.00010 -0.00020 -0.00011 2.09412 A2 2.09387 0.00084 -0.00033 0.00078 0.00044 2.09431 A3 2.09508 -0.00084 0.00025 -0.00057 -0.00033 2.09475 A4 2.09548 -0.00033 -0.00100 0.00033 -0.00066 2.09481 A5 2.09048 0.00084 0.00199 0.00099 0.00298 2.09346 A6 2.09719 -0.00051 -0.00095 -0.00133 -0.00228 2.09491 A7 2.09379 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3.13807 0.00005 0.00049 0.00004 0.00053 3.13859 D120 -0.00686 0.00001 0.00078 -0.00028 0.00050 -0.00636 D121 -3.13799 -0.00003 -0.00164 0.00169 0.00005 -3.13794 D122 0.00618 -0.00003 -0.00037 0.00058 0.00021 0.00639 D123 0.00237 0.00003 -0.00028 0.00008 -0.00020 0.00216 D124 -3.13665 0.00002 0.00099 -0.00103 -0.00004 -3.13669 D125 -3.13997 0.00002 0.00131 -0.00160 -0.00029 -3.14026 D126 0.00514 0.00002 0.00149 -0.00124 0.00025 0.00539 D127 0.00287 -0.00003 -0.00006 0.00002 -0.00004 0.00283 D128 -3.13521 -0.00004 0.00012 0.00038 0.00049 -3.13471 D129 -0.00508 -0.00001 0.00039 -0.00019 0.00019 -0.00488 D130 3.13836 0.00000 0.00084 -0.00053 0.00031 3.13867 D131 3.13393 -0.00000 -0.00089 0.00092 0.00003 3.13396 D132 -0.00582 0.00001 -0.00045 0.00059 0.00015 -0.00567 D133 0.00251 -0.00001 -0.00015 0.00021 0.00006 0.00257 D134 -3.13907 -0.00000 -0.00014 0.00010 -0.00005 -3.13911 D135 -3.14093 -0.00002 -0.00060 0.00054 -0.00006 -3.14099 D136 0.00068 -0.00001 -0.00059 0.00043 -0.00016 0.00051 D137 0.00268 0.00000 -0.00019 -0.00011 -0.00030 0.00238 D138 -3.14105 -0.00000 -0.00057 0.00018 -0.00039 -3.14144 D139 -3.13893 -0.00001 -0.00020 0.00000 -0.00019 -3.13912 D140 0.00053 -0.00001 -0.00058 0.00029 -0.00029 0.00024 D141 -0.00541 0.00002 0.00030 -0.00000 0.00029 -0.00512 D142 3.13265 0.00002 0.00011 -0.00036 -0.00024 3.13240 D143 3.13830 0.00002 0.00068 -0.00029 0.00039 3.13869 D144 -0.00682 0.00002 0.00050 -0.00065 -0.00015 -0.00697 D145 -3.13393 -0.00008 -0.00301 0.00102 -0.00199 -3.13593 D146 0.01222 -0.00009 -0.00454 0.00160 -0.00293 0.00928 D147 0.00301 -0.00000 -0.00072 0.00138 0.00066 0.00368 D148 -3.13402 -0.00001 -0.00224 0.00196 -0.00028 -3.13430 D149 3.13811 0.00008 0.00333 -0.00056 0.00277 3.14088 D150 -0.00110 0.00009 0.00470 0.00006 0.00476 0.00366 D151 0.00117 0.00000 0.00102 -0.00091 0.00011 0.00128 D152 -3.13804 0.00002 0.00239 -0.00030 0.00209 -3.13595 D153 -0.00408 -0.00001 -0.00034 -0.00078 -0.00112 -0.00520 D154 3.14013 -0.00001 -0.00079 -0.00023 -0.00103 3.13910 D155 3.13293 0.00000 0.00119 -0.00136 -0.00017 3.13276 D156 -0.00604 -0.00000 0.00073 -0.00082 -0.00009 -0.00612 D157 0.00092 0.00002 0.00111 -0.00032 0.00078 0.00170 D158 -3.14153 0.00004 0.00189 -0.00018 0.00172 -3.13982 D159 3.13987 0.00002 0.00156 -0.00087 0.00070 3.14057 D160 -0.00258 0.00004 0.00235 -0.00072 0.00163 -0.00095 D161 0.00323 -0.00001 -0.00081 0.00079 -0.00002 0.00321 D162 3.14128 0.00002 -0.00007 0.00044 0.00037 -3.14154 D163 -3.13750 -0.00003 -0.00159 0.00064 -0.00095 -3.13845 D164 0.00055 -0.00000 -0.00086 0.00030 -0.00056 -0.00002 D165 -0.00431 0.00000 -0.00026 -0.00016 -0.00043 -0.00473 D166 3.13489 -0.00001 -0.00164 -0.00078 -0.00242 3.13247 D167 3.14082 -0.00003 -0.00100 0.00018 -0.00081 3.14000 D168 -0.00317 -0.00004 -0.00238 -0.00043 -0.00281 -0.00598 D169 -3.14087 -0.00001 0.00153 0.00085 0.00239 -3.13849 D170 0.00426 -0.00001 0.00190 0.00091 0.00281 0.00707 D171 0.00075 0.00006 0.00104 0.00060 0.00164 0.00239 D172 -3.13730 0.00007 0.00141 0.00065 0.00206 -3.13524 D173 -3.13850 0.00001 -0.00098 -0.00041 -0.00139 -3.13990 D174 0.00595 0.00006 -0.00067 0.00020 -0.00047 0.00548 D175 0.00305 -0.00006 -0.00049 -0.00015 -0.00064 0.00241 D176 -3.13568 -0.00001 -0.00018 0.00046 0.00028 -3.13540 D177 -0.00338 -0.00002 -0.00087 -0.00044 -0.00131 -0.00470 D178 3.14000 -0.00001 -0.00061 -0.00020 -0.00082 3.13918 D179 3.13466 -0.00003 -0.00125 -0.00049 -0.00174 3.13291 D180 -0.00515 -0.00002 -0.00099 -0.00026 -0.00124 -0.00639 D181 0.00220 -0.00002 0.00014 -0.00017 -0.00003 0.00217 D182 -3.13985 0.00001 0.00052 -0.00005 0.00047 -3.13938 D183 -3.14119 -0.00003 -0.00013 -0.00041 -0.00053 3.14146 D184 -0.00005 -0.00000 0.00026 -0.00029 -0.00003 -0.00009 D185 0.00158 0.00002 0.00041 0.00061 0.00102 0.00260 D186 3.14049 0.00003 0.00101 -0.00008 0.00093 3.14142 D187 -3.13956 -0.00001 0.00003 0.00050 0.00052 -3.13904 D188 -0.00064 0.00000 0.00062 -0.00019 0.00043 -0.00021 D189 -0.00425 0.00003 -0.00023 -0.00045 -0.00068 -0.00493 D190 3.13447 -0.00002 -0.00054 -0.00106 -0.00160 3.13287 D191 3.14001 0.00002 -0.00082 0.00023 -0.00059 3.13942 D192 -0.00445 -0.00003 -0.00113 -0.00038 -0.00151 -0.00596 Item Value Threshold Converged? Maximum Force 0.001202 0.000450 NO RMS Force 0.000186 0.000300 YES Maximum Displacement 0.347050 0.001800 NO RMS Displacement 0.073049 0.001200 NO Predicted change in Energy=-2.314416D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C42H30 Framework group C1[X(C42H30)] Deg. of freedom 210 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.370844 0.340016 0.000581 2 6 0 0.980028 -1.017507 0.000979 3 6 0 -0.390740 -1.358352 -0.001677 4 6 0 -1.371148 -0.341494 0.000327 5 6 0 -0.980501 1.016158 0.001797 6 6 0 0.390263 1.357029 -0.000896 7 6 0 0.803789 2.799584 -0.008359 8 6 0 0.518643 3.620209 -1.109271 9 6 0 0.905523 4.960100 -1.121390 10 6 0 1.579521 5.505855 -0.027848 11 6 0 1.865755 4.700500 1.075539 12 6 0 1.483943 3.359138 1.082837 13 1 0 1.717761 2.736054 1.941361 14 1 0 2.390022 5.115341 1.932582 15 1 0 1.879096 6.550548 -0.035340 16 1 0 0.677205 5.578319 -1.985763 17 1 0 -0.012815 3.204093 -1.960289 18 6 0 -2.021155 2.097136 0.010635 19 6 0 -2.880581 2.278658 -1.082433 20 6 0 -3.845795 3.285325 -1.073326 21 6 0 -3.972948 4.126061 0.033510 22 6 0 -3.125316 3.953979 1.128858 23 6 0 -2.156613 2.950596 1.115194 24 1 0 -1.494999 2.827208 1.967722 25 1 0 -3.215480 4.603111 1.996027 26 1 0 -4.726526 4.909143 0.042288 27 1 0 -4.500718 3.410528 -1.931742 28 1 0 -2.793463 1.622138 -1.943456 29 6 0 -2.827237 -0.703844 0.000915 30 6 0 -3.636837 -0.421375 1.110653 31 6 0 -4.989944 -0.759348 1.112886 32 6 0 -5.560064 -1.381805 0.001355 33 6 0 -4.765499 -1.666136 -1.110340 34 6 0 -3.411251 -1.332794 -1.108199 35 1 0 -2.797160 -1.564552 -1.973711 36 1 0 -5.198944 -2.150738 -1.981414 37 1 0 -6.614932 -1.643384 0.001532 38 1 0 -5.599334 -0.533504 1.984148 39 1 0 -3.202232 0.070809 1.976033 40 6 0 -0.805846 -2.800400 -0.008216 41 6 0 -0.558324 -3.612186 -1.124812 42 6 0 -0.946944 -4.951614 -1.135230 43 6 0 -1.585950 -5.505727 -0.025044 44 6 0 -1.835603 -4.709024 1.093427 45 6 0 -1.451515 -3.368342 1.099598 46 1 0 -1.656869 -2.752300 1.970413 47 1 0 -2.332483 -5.130327 1.963519 48 1 0 -1.887068 -6.549980 -0.031385 49 1 0 -0.748044 -5.562711 -2.011843 50 1 0 -0.055081 -3.189901 -1.989875 51 6 0 2.022227 -2.097004 0.008105 52 6 0 2.182502 -2.930648 1.124279 53 6 0 3.154870 -3.930571 1.136470 54 6 0 3.981629 -4.118825 0.027956 55 6 0 3.829368 -3.298250 -1.090922 56 6 0 2.860402 -2.295290 -1.098628 57 1 0 2.753252 -1.654891 -1.969594 58 1 0 4.467943 -3.436337 -1.959579 59 1 0 4.738490 -4.898758 0.035833 60 1 0 3.264130 -4.564440 2.012668 61 1 0 1.536978 -2.795122 1.987394 62 6 0 2.827215 0.701369 -0.002028 63 6 0 3.405509 1.337557 -1.109936 64 6 0 4.759707 1.671232 -1.116506 65 6 0 5.559921 1.379138 -0.010963 66 6 0 4.995548 0.748782 1.099116 67 6 0 3.642478 0.410827 1.101438 68 1 0 3.212095 -0.086924 1.965718 69 1 0 5.609573 0.516501 1.965434 70 1 0 6.614811 1.640618 -0.014340 71 1 0 5.188640 2.162024 -1.986339 72 1 0 2.786919 1.575178 -1.970593 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0972078 0.0971488 0.0531578 Standard basis: 6-31G(d) (6D, 7F) There are 690 symmetry adapted cartesian basis functions of A symmetry. There are 690 symmetry adapted basis functions of A symmetry. 690 basis functions, 1296 primitive gaussians, 690 cartesian basis functions 141 alpha electrons 141 beta electrons nuclear repulsion energy 4604.0804196362 Hartrees. NAtoms= 72 NActive= 72 NUniq= 72 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 690 RedAO= T EigKep= 1.37D-04 NBF= 690 NBsUse= 690 1.00D-06 EigRej= -1.00D+00 NBFU= 690 Initial guess from the checkpoint file: "/scratch/webmo-5066/610743/Gau-11051.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999990 -0.000317 -0.002439 0.003664 Ang= -0.51 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1618.55035555 A.U. after 13 cycles NFock= 13 Conv=0.40D-08 -V/T= 2.0099 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000040911 0.000006754 -0.000096495 2 6 -0.000215308 -0.000133206 -0.000000848 3 6 0.000052924 -0.000006336 0.000074900 4 6 0.000096460 0.000103935 -0.000009343 5 6 0.000433348 -0.000030658 -0.000028131 6 6 -0.000198743 -0.000084762 -0.000367247 7 6 -0.000047111 0.000137198 0.000397680 8 6 -0.000284747 0.000201859 -0.000272756 9 6 0.000023848 0.000021839 0.000068396 10 6 0.000015613 -0.000043110 -0.000104664 11 6 -0.000012588 -0.000017483 0.000009117 12 6 0.000103821 -0.000255941 -0.000061695 13 1 0.000042562 0.000027818 -0.000073334 14 1 -0.000005343 -0.000019140 0.000002885 15 1 -0.000004244 -0.000003791 -0.000019141 16 1 -0.000000185 0.000023006 -0.000004753 17 1 -0.000041341 -0.000012431 -0.000054276 18 6 -0.000178954 -0.000114626 0.000241344 19 6 0.000074319 0.000173061 -0.000054466 20 6 0.000007628 0.000012478 -0.000023027 21 6 0.000071083 0.000047106 -0.000056924 22 6 -0.000123400 -0.000028862 0.000064862 23 6 0.000404153 -0.000167520 0.000094942 24 1 0.000029664 -0.000025054 -0.000016350 25 1 0.000000306 -0.000017689 0.000002364 26 1 0.000018923 0.000000374 -0.000008834 27 1 0.000002137 0.000020156 -0.000001876 28 1 0.000013571 -0.000031795 -0.000094645 29 6 -0.000028382 -0.000116872 0.000037288 30 6 0.000014323 -0.000050458 0.000077822 31 6 0.000013641 -0.000040686 0.000040551 32 6 0.000015905 0.000013057 0.000024249 33 6 0.000021720 -0.000030796 0.000008508 34 6 0.000042157 0.000108958 -0.000076567 35 1 0.000012817 -0.000005881 -0.000020190 36 1 -0.000002138 0.000013159 0.000012198 37 1 0.000017851 -0.000002027 0.000000097 38 1 0.000016650 -0.000020733 -0.000000581 39 1 -0.000025379 0.000032937 0.000000077 40 6 -0.000133800 0.000089350 -0.000028252 41 6 0.000014616 -0.000043699 0.000058524 42 6 0.000027546 0.000005573 0.000008291 43 6 0.000005773 -0.000023936 0.000052989 44 6 -0.000034950 0.000019419 0.000065714 45 6 -0.000072767 -0.000078930 -0.000067010 46 1 -0.000020783 0.000010730 -0.000037767 47 1 0.000026340 -0.000017271 0.000010918 48 1 0.000000761 0.000007128 0.000012134 49 1 -0.000021288 0.000021266 0.000014714 50 1 -0.000032569 -0.000036767 -0.000073039 51 6 0.000105748 0.000127345 0.000143937 52 6 -0.000050418 -0.000082066 0.000157248 53 6 0.000077718 0.000046216 -0.000024014 54 6 -0.000035643 0.000084973 -0.000023638 55 6 -0.000093573 -0.000084100 0.000086033 56 6 0.000108201 0.000109773 -0.000048616 57 1 -0.000021753 -0.000053567 0.000017609 58 1 0.000004770 0.000048285 -0.000004695 59 1 -0.000000878 0.000019750 0.000009240 60 1 -0.000003478 -0.000037260 -0.000000645 61 1 -0.000016484 -0.000010247 -0.000042501 62 6 0.000102450 0.000169897 0.000129195 63 6 -0.000213142 0.000143263 0.000023439 64 6 0.000039002 0.000042042 0.000028806 65 6 -0.000041376 -0.000045642 -0.000009682 66 6 -0.000059736 -0.000010499 -0.000040948 67 6 0.000023524 -0.000136440 -0.000061960 68 1 -0.000006984 0.000032188 -0.000041145 69 1 0.000001185 -0.000023008 -0.000002195 70 1 -0.000013399 0.000000185 -0.000008590 71 1 -0.000006123 0.000015758 -0.000011226 72 1 0.000004862 0.000006451 -0.000004006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000433348 RMS 0.000091224 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000936178 RMS 0.000120207 Search for a local minimum. Step number 23 out of a maximum of 406 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 17 18 19 20 21 22 23 DE= -8.37D-05 DEPred=-2.31D-04 R= 3.62D-01 Trust test= 3.62D-01 RLast= 3.23D-01 DXMaxT set to 7.44D-01 ITU= 0 1 0 1 -1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 0 1 0 Eigenvalues --- 0.00659 0.00786 0.01262 0.01857 0.02350 Eigenvalues --- 0.02588 0.02613 0.02631 0.02636 0.02663 Eigenvalues --- 0.02674 0.02681 0.02690 0.02703 0.02723 Eigenvalues --- 0.02733 0.02742 0.02753 0.02758 0.02763 Eigenvalues --- 0.02774 0.02775 0.02782 0.02787 0.02788 Eigenvalues --- 0.02793 0.02795 0.02798 0.02804 0.02811 Eigenvalues --- 0.02813 0.02818 0.02820 0.02830 0.02830 Eigenvalues --- 0.02836 0.02837 0.02841 0.02843 0.02846 Eigenvalues --- 0.02858 0.02859 0.02860 0.02861 0.02862 Eigenvalues --- 0.02863 0.02864 0.02866 0.02867 0.02867 Eigenvalues --- 0.02870 0.02871 0.02872 0.02872 0.02874 Eigenvalues --- 0.02877 0.02878 0.02880 0.02884 0.02886 Eigenvalues --- 0.02887 0.02890 0.02893 0.02908 0.02913 Eigenvalues --- 0.02955 0.03036 0.03112 0.03330 0.14621 Eigenvalues --- 0.15617 0.15938 0.15962 0.15995 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16001 0.16002 0.16003 0.16006 0.16008 Eigenvalues --- 0.16010 0.16013 0.16030 0.16058 0.19706 Eigenvalues --- 0.21349 0.21973 0.21985 0.21998 0.22000 Eigenvalues --- 0.22000 0.22000 0.22001 0.22001 0.22003 Eigenvalues --- 0.22040 0.22057 0.22166 0.23365 0.23477 Eigenvalues --- 0.23491 0.23508 0.23598 0.23739 0.24750 Eigenvalues --- 0.24925 0.24968 0.24982 0.24999 0.25024 Eigenvalues --- 0.25069 0.25188 0.25648 0.26448 0.32650 Eigenvalues --- 0.33120 0.33155 0.33163 0.33176 0.33205 Eigenvalues --- 0.33220 0.33230 0.33243 0.33256 0.33261 Eigenvalues --- 0.33263 0.33267 0.33271 0.33274 0.33276 Eigenvalues --- 0.33280 0.33286 0.33289 0.33294 0.33297 Eigenvalues --- 0.33326 0.33338 0.33346 0.33370 0.33450 Eigenvalues --- 0.33457 0.33668 0.33749 0.34419 0.35715 Eigenvalues --- 0.37173 0.41859 0.45375 0.48649 0.48975 Eigenvalues --- 0.49646 0.50016 0.50065 0.50124 0.50134 Eigenvalues --- 0.50158 0.50234 0.50276 0.50319 0.50372 Eigenvalues --- 0.50463 0.50557 0.51395 0.52314 0.52935 Eigenvalues --- 0.53580 0.54072 0.54411 0.54752 0.55053 Eigenvalues --- 0.55199 0.55336 0.55450 0.55488 0.55831 Eigenvalues --- 0.56195 0.56230 0.56314 0.56350 0.56401 Eigenvalues --- 0.56477 0.56557 0.56685 0.56718 0.56724 Eigenvalues --- 0.56778 0.56811 0.56872 0.56981 0.57159 Eigenvalues --- 0.57224 0.57232 0.57844 0.59122 0.62394 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-1.70925438D-04. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. RFO-DIIS uses 8 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.39404 2.06664 0.32689 0.15947 0.06406 RFO-DIIS coefs: -2.00000 0.04057 -0.05167 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.03703557 RMS(Int)= 0.00044511 Iteration 2 RMS(Cart)= 0.00074521 RMS(Int)= 0.00000124 Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000123 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66954 0.00018 -0.00031 0.00033 0.00003 2.66957 R2 2.66971 0.00046 -0.00085 0.00029 -0.00056 2.66915 R3 2.83560 0.00015 0.00044 0.00001 0.00045 2.83605 R4 2.66926 -0.00012 0.00005 0.00019 0.00024 2.66950 R5 2.83556 0.00010 0.00007 -0.00001 0.00006 2.83562 R6 2.66927 0.00016 0.00004 0.00007 0.00012 2.66938 R7 2.83576 -0.00000 -0.00026 -0.00008 -0.00033 2.83543 R8 2.66969 0.00026 -0.00036 -0.00011 -0.00047 2.66921 R9 2.83553 0.00013 0.00018 0.00000 0.00018 2.83571 R10 2.66926 0.00094 -0.00010 0.00025 0.00015 2.66941 R11 2.83557 0.00021 0.00042 -0.00022 0.00020 2.83576 R12 2.83586 0.00011 0.00015 -0.00032 -0.00018 2.83569 R13 2.65016 0.00024 -0.00016 0.00020 0.00004 2.65020 R14 2.64995 0.00024 -0.00007 0.00017 0.00010 2.65005 R15 2.63556 0.00001 0.00017 -0.00006 0.00011 2.63567 R16 2.05262 -0.00005 0.00023 -0.00006 0.00017 2.05279 R17 2.63748 0.00005 -0.00001 0.00007 0.00006 2.63753 R18 2.05404 0.00002 0.00005 0.00003 0.00008 2.05412 R19 2.63750 0.00002 -0.00005 0.00002 -0.00003 2.63747 R20 2.05380 0.00002 0.00000 0.00003 0.00003 2.05383 R21 2.63553 0.00004 0.00023 0.00001 0.00024 2.63578 R22 2.05405 0.00002 0.00005 0.00003 0.00007 2.05412 R23 2.05274 -0.00008 0.00006 0.00000 0.00007 2.05281 R24 2.64991 0.00024 0.00008 0.00009 0.00017 2.65008 R25 2.65020 0.00021 -0.00016 0.00010 -0.00006 2.65014 R26 2.63554 0.00004 0.00018 0.00001 0.00019 2.63573 R27 2.05274 -0.00007 0.00009 -0.00002 0.00007 2.05281 R28 2.63757 -0.00000 -0.00008 0.00004 -0.00005 2.63752 R29 2.05405 0.00002 0.00004 0.00003 0.00007 2.05413 R30 2.63743 0.00008 0.00005 0.00008 0.00013 2.63756 R31 2.05379 0.00002 0.00001 0.00002 0.00003 2.05382 R32 2.63571 -0.00005 0.00004 -0.00003 0.00002 2.63573 R33 2.05406 0.00001 0.00004 0.00003 0.00007 2.05412 R34 2.05256 -0.00000 0.00028 -0.00002 0.00026 2.05282 R35 2.65018 0.00006 -0.00011 0.00004 -0.00008 2.65010 R36 2.65019 0.00007 -0.00011 0.00003 -0.00008 2.65011 R37 2.63556 0.00005 0.00014 -0.00001 0.00013 2.63569 R38 2.05278 -0.00002 0.00005 -0.00004 0.00001 2.05279 R39 2.63750 0.00003 0.00002 0.00005 0.00008 2.63758 R40 2.05404 0.00003 0.00006 0.00003 0.00009 2.05413 R41 2.63753 0.00003 -0.00000 -0.00000 -0.00001 2.63753 R42 2.05379 0.00002 0.00002 0.00002 0.00004 2.05383 R43 2.63555 0.00006 0.00015 0.00004 0.00019 2.63574 R44 2.05406 0.00002 0.00003 0.00003 0.00006 2.05412 R45 2.05271 -0.00001 0.00010 -0.00000 0.00010 2.05281 R46 2.65037 -0.00005 -0.00014 -0.00006 -0.00020 2.65017 R47 2.65013 -0.00000 0.00002 0.00011 0.00013 2.65026 R48 2.63561 0.00007 0.00004 0.00004 0.00007 2.63568 R49 2.05269 0.00003 0.00005 0.00005 0.00010 2.05279 R50 2.63743 0.00006 0.00010 0.00002 0.00012 2.63755 R51 2.05403 0.00003 0.00006 0.00003 0.00009 2.05412 R52 2.63753 0.00002 -0.00002 0.00000 -0.00002 2.63751 R53 2.05379 0.00001 0.00001 0.00002 0.00004 2.05383 R54 2.63547 0.00010 0.00019 0.00004 0.00023 2.63569 R55 2.05403 0.00003 0.00007 0.00003 0.00010 2.05412 R56 2.05276 -0.00000 0.00003 -0.00002 0.00001 2.05278 R57 2.65000 0.00011 -0.00008 0.00032 0.00023 2.65023 R58 2.65014 0.00004 -0.00010 -0.00003 -0.00013 2.65001 R59 2.63581 -0.00001 -0.00007 -0.00013 -0.00020 2.63561 R60 2.05280 -0.00001 -0.00000 -0.00002 -0.00002 2.05278 R61 2.63735 0.00008 0.00015 0.00015 0.00030 2.63765 R62 2.05403 0.00003 0.00007 0.00003 0.00010 2.05413 R63 2.63779 -0.00006 -0.00016 -0.00018 -0.00034 2.63744 R64 2.05381 0.00001 -0.00000 0.00002 0.00002 2.05382 R65 2.63539 0.00008 0.00028 0.00015 0.00043 2.63582 R66 2.05400 0.00004 0.00009 0.00004 0.00013 2.05413 R67 2.05292 -0.00006 0.00001 -0.00016 -0.00015 2.05277 R68 2.65008 0.00016 -0.00024 0.00018 -0.00006 2.65002 R69 2.65014 0.00011 -0.00013 0.00013 0.00000 2.65014 R70 2.63563 0.00001 0.00014 -0.00001 0.00013 2.63576 R71 2.05264 0.00001 0.00021 -0.00003 0.00018 2.05281 R72 2.63743 0.00006 0.00006 0.00006 0.00011 2.63754 R73 2.05405 0.00002 0.00005 0.00002 0.00008 2.05412 R74 2.63760 0.00000 -0.00006 0.00001 -0.00004 2.63756 R75 2.05379 0.00002 0.00002 0.00002 0.00004 2.05383 R76 2.63548 0.00008 0.00024 0.00001 0.00024 2.63573 R77 2.05406 0.00002 0.00003 0.00003 0.00006 2.05412 R78 2.05274 -0.00005 0.00013 -0.00010 0.00004 2.05278 A1 2.09412 0.00002 0.00036 -0.00001 0.00036 2.09448 A2 2.09431 -0.00019 -0.00064 0.00043 -0.00020 2.09411 A3 2.09475 0.00017 0.00027 -0.00042 -0.00015 2.09460 A4 2.09481 0.00004 -0.00035 -0.00018 -0.00053 2.09429 A5 2.09346 0.00050 -0.00019 0.00121 0.00101 2.09447 A6 2.09491 -0.00054 0.00054 -0.00103 -0.00049 2.09442 A7 2.09423 0.00019 -0.00000 0.00012 0.00012 2.09435 A8 2.09479 -0.00046 -0.00054 0.00012 -0.00042 2.09437 A9 2.09416 0.00027 0.00054 -0.00024 0.00031 2.09447 A10 2.09427 0.00005 0.00007 0.00011 0.00018 2.09445 A11 2.09405 -0.00011 0.00001 0.00034 0.00035 2.09440 A12 2.09486 0.00006 -0.00008 -0.00045 -0.00053 2.09433 A13 2.09469 -0.00018 -0.00019 -0.00007 -0.00025 2.09444 A14 2.09503 -0.00045 0.00015 -0.00088 -0.00072 2.09430 A15 2.09346 0.00064 0.00003 0.00095 0.00098 2.09445 A16 2.09423 -0.00012 0.00011 0.00003 0.00014 2.09437 A17 2.09525 -0.00034 -0.00075 -0.00005 -0.00079 2.09446 A18 2.09370 0.00046 0.00064 0.00002 0.00066 2.09436 A19 2.10641 0.00031 0.00072 0.00074 0.00145 2.10786 A20 2.10989 -0.00009 -0.00062 -0.00056 -0.00118 2.10871 A21 2.06688 -0.00022 -0.00009 -0.00018 -0.00027 2.06661 A22 2.10899 0.00008 0.00009 0.00004 0.00013 2.10912 A23 2.08330 -0.00000 -0.00018 0.00002 -0.00016 2.08314 A24 2.09089 -0.00008 0.00009 -0.00006 0.00003 2.09092 A25 2.09765 0.00006 0.00003 0.00008 0.00011 2.09776 A26 2.08870 -0.00004 -0.00001 -0.00004 -0.00005 2.08865 A27 2.09683 -0.00002 -0.00002 -0.00004 -0.00006 2.09677 A28 2.08612 -0.00005 -0.00009 -0.00005 -0.00014 2.08598 A29 2.09853 0.00003 0.00005 0.00002 0.00007 2.09860 A30 2.09853 0.00002 0.00004 0.00003 0.00008 2.09861 A31 2.09782 0.00003 0.00001 -0.00000 0.00001 2.09783 A32 2.09675 -0.00001 -0.00000 0.00003 0.00003 2.09677 A33 2.08862 -0.00003 -0.00001 -0.00003 -0.00003 2.08858 A34 2.10888 0.00010 0.00007 0.00011 0.00018 2.10906 A35 2.08349 -0.00002 -0.00009 -0.00012 -0.00021 2.08328 A36 2.09081 -0.00008 0.00002 0.00000 0.00003 2.09084 A37 2.11031 -0.00012 -0.00139 -0.00027 -0.00167 2.10864 A38 2.10602 0.00031 0.00158 0.00027 0.00185 2.10787 A39 2.06686 -0.00020 -0.00019 0.00000 -0.00018 2.06667 A40 2.10890 0.00008 0.00011 0.00003 0.00013 2.10903 A41 2.08343 -0.00000 -0.00003 -0.00010 -0.00013 2.08330 A42 2.09084 -0.00008 -0.00007 0.00008 0.00000 2.09085 A43 2.09787 0.00002 -0.00000 -0.00003 -0.00003 2.09784 A44 2.08861 -0.00002 -0.00005 0.00002 -0.00003 2.08858 A45 2.09670 -0.00000 0.00005 0.00001 0.00006 2.09676 A46 2.08607 -0.00004 -0.00010 -0.00000 -0.00011 2.08596 A47 2.09854 0.00001 0.00007 0.00001 0.00008 2.09862 A48 2.09857 0.00002 0.00004 -0.00001 0.00003 2.09860 A49 2.09766 0.00005 0.00005 0.00006 0.00011 2.09776 A50 2.09684 -0.00002 -0.00003 -0.00003 -0.00006 2.09677 A51 2.08869 -0.00003 -0.00002 -0.00003 -0.00004 2.08865 A52 2.10900 0.00007 0.00014 -0.00006 0.00008 2.10908 A53 2.08314 0.00000 -0.00000 -0.00001 -0.00001 2.08313 A54 2.09104 -0.00008 -0.00014 0.00006 -0.00008 2.09096 A55 2.10816 -0.00003 0.00087 -0.00027 0.00060 2.10876 A56 2.10842 0.00008 -0.00101 0.00026 -0.00075 2.10767 A57 2.06660 -0.00004 0.00014 0.00002 0.00015 2.06675 A58 2.10894 0.00005 0.00003 0.00002 0.00005 2.10898 A59 2.08367 -0.00006 -0.00030 -0.00013 -0.00043 2.08324 A60 2.09057 0.00001 0.00028 0.00011 0.00039 2.09096 A61 2.09799 -0.00002 -0.00013 -0.00003 -0.00016 2.09782 A62 2.08847 0.00001 0.00014 0.00004 0.00018 2.08865 A63 2.09672 0.00001 -0.00001 -0.00001 -0.00001 2.09671 A64 2.08592 -0.00001 0.00007 0.00001 0.00008 2.08600 A65 2.09865 -0.00000 -0.00007 -0.00002 -0.00008 2.09857 A66 2.09861 0.00001 -0.00001 0.00001 0.00000 2.09862 A67 2.09772 0.00004 0.00001 0.00003 0.00005 2.09776 A68 2.09684 -0.00001 -0.00006 0.00000 -0.00006 2.09678 A69 2.08863 -0.00002 0.00005 -0.00003 0.00002 2.08864 A70 2.10920 -0.00001 -0.00012 -0.00005 -0.00016 2.10904 A71 2.08336 0.00000 -0.00026 0.00006 -0.00020 2.08316 A72 2.09062 0.00001 0.00038 -0.00002 0.00036 2.09099 A73 2.10699 0.00012 0.00063 0.00056 0.00119 2.10818 A74 2.10958 -0.00012 -0.00066 -0.00051 -0.00117 2.10840 A75 2.06662 0.00000 0.00003 -0.00005 -0.00002 2.06660 A76 2.10905 0.00002 0.00001 0.00002 0.00003 2.10908 A77 2.08378 -0.00009 -0.00049 -0.00006 -0.00055 2.08323 A78 2.09035 0.00007 0.00048 0.00004 0.00052 2.09087 A79 2.09777 0.00000 0.00002 0.00002 0.00005 2.09782 A80 2.08859 0.00000 0.00004 -0.00001 0.00003 2.08862 A81 2.09682 -0.00000 -0.00006 -0.00002 -0.00008 2.09674 A82 2.08600 -0.00003 -0.00001 -0.00000 -0.00002 2.08598 A83 2.09866 0.00001 -0.00005 -0.00003 -0.00008 2.09857 A84 2.09853 0.00002 0.00006 0.00004 0.00010 2.09863 A85 2.09789 -0.00001 -0.00005 -0.00003 -0.00008 2.09780 A86 2.09670 0.00001 0.00006 0.00000 0.00007 2.09677 A87 2.08859 -0.00000 -0.00001 0.00003 0.00002 2.08861 A88 2.10903 0.00001 0.00001 0.00004 0.00004 2.10907 A89 2.08361 -0.00005 -0.00028 -0.00011 -0.00039 2.08322 A90 2.09054 0.00004 0.00028 0.00007 0.00035 2.09089 A91 2.10696 0.00015 0.00095 -0.00027 0.00067 2.10763 A92 2.10958 -0.00013 -0.00120 0.00041 -0.00079 2.10879 A93 2.06665 -0.00002 0.00025 -0.00013 0.00012 2.06676 A94 2.10925 -0.00003 -0.00031 0.00006 -0.00024 2.10900 A95 2.08327 0.00000 -0.00002 -0.00016 -0.00017 2.08310 A96 2.09066 0.00003 0.00033 0.00009 0.00042 2.09108 A97 2.09756 0.00005 0.00023 0.00001 0.00023 2.09779 A98 2.08884 -0.00004 -0.00021 0.00005 -0.00017 2.08868 A99 2.09678 -0.00001 -0.00001 -0.00005 -0.00006 2.09672 A100 2.08605 -0.00001 -0.00001 -0.00004 -0.00004 2.08600 A101 2.09854 0.00002 0.00005 -0.00004 0.00001 2.09855 A102 2.09860 -0.00001 -0.00004 0.00007 0.00003 2.09863 A103 2.09786 0.00000 -0.00014 0.00008 -0.00006 2.09780 A104 2.09651 0.00002 0.00020 0.00007 0.00027 2.09678 A105 2.08880 -0.00002 -0.00006 -0.00015 -0.00021 2.08860 A106 2.10899 0.00002 -0.00002 0.00002 -0.00000 2.10899 A107 2.08335 -0.00002 -0.00025 0.00015 -0.00010 2.08325 A108 2.09083 -0.00000 0.00027 -0.00017 0.00010 2.09093 A109 2.10698 0.00014 0.00165 -0.00028 0.00136 2.10834 A110 2.10944 -0.00002 -0.00182 0.00045 -0.00138 2.10806 A111 2.06677 -0.00012 0.00018 -0.00016 0.00002 2.06679 A112 2.10906 0.00004 -0.00012 0.00006 -0.00006 2.10900 A113 2.08332 -0.00002 -0.00003 -0.00003 -0.00006 2.08326 A114 2.09080 -0.00002 0.00015 -0.00003 0.00012 2.09092 A115 2.09774 0.00003 0.00001 0.00004 0.00005 2.09779 A116 2.08857 -0.00001 0.00013 -0.00004 0.00009 2.08866 A117 2.09687 -0.00001 -0.00014 -0.00000 -0.00014 2.09673 A118 2.08596 -0.00002 0.00010 -0.00006 0.00004 2.08600 A119 2.09867 0.00001 -0.00012 0.00001 -0.00011 2.09856 A120 2.09855 0.00001 0.00003 0.00005 0.00007 2.09863 A121 2.09793 0.00001 -0.00018 0.00004 -0.00014 2.09779 A122 2.09667 0.00001 0.00005 0.00001 0.00007 2.09674 A123 2.08857 -0.00001 0.00013 -0.00006 0.00007 2.08865 A124 2.10889 0.00006 0.00003 0.00007 0.00010 2.10898 A125 2.08364 -0.00003 -0.00045 0.00007 -0.00037 2.08326 A126 2.09066 -0.00003 0.00042 -0.00014 0.00027 2.09093 D1 0.00129 -0.00001 0.00020 -0.00014 0.00007 0.00136 D2 -3.13732 -0.00013 0.00045 -0.00148 -0.00103 -3.13835 D3 -3.13741 0.00007 -0.00544 0.00176 -0.00369 -3.14110 D4 0.00716 -0.00005 -0.00520 0.00041 -0.00479 0.00237 D5 0.00308 -0.00004 -0.00097 -0.00177 -0.00274 0.00034 D6 -3.13617 -0.00003 -0.00163 -0.00319 -0.00482 -3.14099 D7 -3.14140 -0.00011 0.00468 -0.00366 0.00102 -3.14038 D8 0.00253 -0.00010 0.00403 -0.00508 -0.00106 0.00147 D9 1.97800 -0.00026 -0.03584 0.00801 -0.02783 1.95017 D10 -1.16286 -0.00026 -0.03566 0.00743 -0.02823 -1.19110 D11 -1.16070 -0.00019 -0.04149 0.00990 -0.03159 -1.19229 D12 1.98162 -0.00018 -0.04131 0.00932 -0.03199 1.94963 D13 -0.00414 0.00005 0.00032 0.00211 0.00243 -0.00170 D14 3.13623 0.00009 0.00025 0.00285 0.00310 3.13933 D15 3.13447 0.00017 0.00008 0.00346 0.00354 3.13801 D16 -0.00834 0.00021 0.00001 0.00420 0.00420 -0.00414 D17 1.96322 0.00005 -0.01445 0.00619 -0.00826 1.95496 D18 -1.17633 -0.00001 -0.01485 0.00491 -0.00994 -1.18627 D19 -1.17539 -0.00007 -0.01421 0.00485 -0.00936 -1.18475 D20 1.96824 -0.00013 -0.01460 0.00356 -0.01104 1.95720 D21 0.00261 -0.00004 -0.00007 -0.00219 -0.00226 0.00035 D22 -3.13897 0.00007 -0.00299 -0.00090 -0.00389 3.14032 D23 -3.13776 -0.00008 -0.00000 -0.00292 -0.00292 -3.14068 D24 0.00385 0.00003 -0.00292 -0.00163 -0.00456 -0.00071 D25 -1.17683 -0.00002 -0.00700 -0.00091 -0.00791 -1.18474 D26 1.96629 -0.00007 -0.00820 -0.00087 -0.00906 1.95723 D27 1.96354 0.00002 -0.00707 -0.00018 -0.00724 1.95630 D28 -1.17652 -0.00003 -0.00827 -0.00013 -0.00840 -1.18492 D29 0.00177 -0.00000 -0.00070 0.00028 -0.00042 0.00135 D30 -3.13643 0.00004 -0.00501 0.00186 -0.00315 -3.13958 D31 -3.13984 -0.00012 0.00223 -0.00100 0.00122 -3.13862 D32 0.00515 -0.00007 -0.00209 0.00058 -0.00151 0.00364 D33 1.97263 -0.00020 -0.02288 0.00358 -0.01930 1.95333 D34 -1.16919 -0.00019 -0.02252 0.00326 -0.01927 -1.18846 D35 -1.16895 -0.00009 -0.02581 0.00487 -0.02094 -1.18989 D36 1.97242 -0.00007 -0.02545 0.00454 -0.02091 1.95152 D37 -0.00461 0.00004 0.00122 0.00169 0.00292 -0.00170 D38 3.13465 0.00003 0.00188 0.00312 0.00499 3.13964 D39 3.13359 -0.00000 0.00553 0.00011 0.00564 3.13923 D40 -0.01034 -0.00001 0.00618 0.00153 0.00772 -0.00262 D41 -1.15056 -0.00032 -0.05237 0.00906 -0.04330 -1.19387 D42 1.99081 -0.00036 -0.05152 0.00796 -0.04357 1.94725 D43 1.99443 -0.00028 -0.05668 0.01065 -0.04603 1.94840 D44 -1.14738 -0.00032 -0.05583 0.00954 -0.04629 -1.19368 D45 1.99684 -0.00040 -0.06197 0.01103 -0.05094 1.94590 D46 -1.14433 -0.00037 -0.06156 0.01076 -0.05079 -1.19512 D47 -1.14242 -0.00039 -0.06262 0.00960 -0.05302 -1.19544 D48 1.99960 -0.00036 -0.06221 0.00934 -0.05287 1.94673 D49 -3.13776 -0.00000 -0.00028 -0.00032 -0.00061 -3.13837 D50 0.00677 -0.00001 0.00021 -0.00026 -0.00004 0.00672 D51 0.00341 -0.00003 -0.00069 -0.00007 -0.00075 0.00266 D52 -3.13524 -0.00003 -0.00019 -0.00000 -0.00019 -3.13543 D53 -3.13974 0.00000 -0.00067 0.00053 -0.00014 -3.13989 D54 0.00565 -0.00002 -0.00090 0.00043 -0.00047 0.00518 D55 0.00227 0.00003 -0.00027 0.00027 0.00000 0.00227 D56 -3.13553 0.00001 -0.00050 0.00017 -0.00033 -3.13585 D57 -0.00583 0.00000 0.00104 -0.00016 0.00088 -0.00495 D58 3.13863 0.00000 0.00050 -0.00019 0.00031 3.13894 D59 3.13281 0.00001 0.00054 -0.00022 0.00032 3.13313 D60 -0.00591 0.00001 0.00000 -0.00026 -0.00026 -0.00617 D61 0.00250 0.00002 -0.00042 0.00018 -0.00025 0.00226 D62 -3.13881 0.00000 -0.00054 0.00006 -0.00048 -3.13929 D63 3.14122 0.00002 0.00011 0.00021 0.00033 3.14155 D64 -0.00009 0.00001 0.00000 0.00010 0.00010 0.00000 D65 0.00313 -0.00001 -0.00052 0.00003 -0.00050 0.00264 D66 -3.14138 -0.00001 -0.00002 0.00002 0.00000 -3.14138 D67 -3.13874 0.00000 -0.00041 0.00015 -0.00026 -3.13900 D68 -0.00007 0.00001 0.00009 0.00014 0.00024 0.00016 D69 -0.00556 -0.00001 0.00087 -0.00025 0.00062 -0.00494 D70 3.13222 0.00001 0.00110 -0.00015 0.00095 3.13317 D71 3.13895 -0.00002 0.00038 -0.00025 0.00012 3.13907 D72 -0.00646 0.00001 0.00060 -0.00015 0.00045 -0.00601 D73 -3.13976 0.00000 0.00056 -0.00064 -0.00008 -3.13984 D74 0.00670 -0.00005 -0.00046 -0.00058 -0.00103 0.00567 D75 0.00205 0.00004 -0.00026 0.00044 0.00018 0.00223 D76 -3.13468 -0.00001 -0.00128 0.00051 -0.00078 -3.13546 D77 -3.13822 0.00001 -0.00119 0.00081 -0.00037 -3.13859 D78 0.00639 0.00001 -0.00100 0.00083 -0.00016 0.00623 D79 0.00316 -0.00003 -0.00036 -0.00027 -0.00063 0.00253 D80 -3.13542 -0.00003 -0.00017 -0.00025 -0.00042 -3.13583 D81 -0.00503 -0.00003 0.00064 -0.00035 0.00028 -0.00475 D82 3.13932 -0.00003 0.00011 -0.00016 -0.00005 3.13927 D83 3.13168 0.00003 0.00166 -0.00042 0.00124 3.13292 D84 -0.00716 0.00002 0.00114 -0.00023 0.00091 -0.00625 D85 0.00277 -0.00000 -0.00038 0.00008 -0.00030 0.00247 D86 -3.13894 0.00001 -0.00042 0.00019 -0.00024 -3.13918 D87 3.14159 -0.00000 0.00014 -0.00011 0.00004 -3.14156 D88 -0.00011 0.00001 0.00010 -0.00001 0.00010 -0.00002 D89 0.00240 0.00002 -0.00024 0.00009 -0.00015 0.00225 D90 3.14146 0.00001 -0.00005 0.00016 0.00010 3.14156 D91 -3.13908 0.00001 -0.00020 -0.00001 -0.00021 -3.13929 D92 -0.00002 0.00000 -0.00001 0.00005 0.00004 0.00002 D93 -0.00541 -0.00000 0.00062 0.00001 0.00062 -0.00479 D94 3.13315 -0.00000 0.00042 -0.00001 0.00041 3.13356 D95 3.13870 0.00000 0.00043 -0.00006 0.00037 3.13907 D96 -0.00592 0.00000 0.00024 -0.00008 0.00016 -0.00576 D97 -3.14011 0.00003 0.00061 0.00012 0.00073 -3.13938 D98 0.00610 0.00002 -0.00047 0.00016 -0.00031 0.00580 D99 0.00170 0.00002 0.00026 0.00044 0.00070 0.00240 D100 -3.13527 -0.00000 -0.00082 0.00048 -0.00034 -3.13561 D101 -3.13798 -0.00003 -0.00082 -0.00026 -0.00108 -3.13906 D102 0.00695 -0.00003 -0.00079 -0.00002 -0.00081 0.00615 D103 0.00340 -0.00001 -0.00047 -0.00058 -0.00105 0.00234 D104 -3.13485 -0.00001 -0.00044 -0.00034 -0.00078 -3.13563 D105 -0.00475 -0.00001 0.00003 -0.00006 -0.00003 -0.00478 D106 3.13923 -0.00001 -0.00002 -0.00004 -0.00006 3.13917 D107 3.13220 0.00001 0.00111 -0.00010 0.00101 3.13322 D108 -0.00700 0.00001 0.00106 -0.00008 0.00098 -0.00602 D109 0.00268 0.00000 -0.00012 -0.00019 -0.00031 0.00237 D110 -3.13914 0.00001 0.00002 -0.00013 -0.00010 -3.13924 D111 -3.14131 -0.00000 -0.00006 -0.00021 -0.00028 -3.14159 D112 0.00005 0.00000 0.00008 -0.00015 -0.00007 -0.00002 D113 0.00237 0.00000 -0.00009 0.00006 -0.00004 0.00233 D114 3.14149 -0.00000 -0.00001 -0.00001 -0.00002 3.14147 D115 -3.13899 -0.00000 -0.00024 -0.00001 -0.00024 -3.13924 D116 0.00013 -0.00000 -0.00016 -0.00007 -0.00023 -0.00010 D117 -0.00546 0.00000 0.00039 0.00034 0.00073 -0.00473 D118 3.13277 -0.00000 0.00036 0.00009 0.00045 3.13323 D119 3.13859 0.00001 0.00032 0.00040 0.00072 3.13931 D120 -0.00636 0.00000 0.00028 0.00016 0.00044 -0.00592 D121 -3.13794 -0.00003 -0.00115 0.00021 -0.00093 -3.13887 D122 0.00639 -0.00001 -0.00075 0.00023 -0.00053 0.00587 D123 0.00216 0.00003 0.00002 0.00017 0.00019 0.00236 D124 -3.13669 0.00004 0.00042 0.00018 0.00060 -3.13609 D125 -3.14026 0.00003 0.00105 -0.00028 0.00078 -3.13949 D126 0.00539 0.00003 0.00042 -0.00020 0.00022 0.00560 D127 0.00283 -0.00003 -0.00012 -0.00023 -0.00035 0.00247 D128 -3.13471 -0.00003 -0.00075 -0.00016 -0.00091 -3.13563 D129 -0.00488 -0.00001 0.00010 -0.00005 0.00004 -0.00484 D130 3.13867 0.00000 0.00033 0.00008 0.00042 3.13908 D131 3.13396 -0.00002 -0.00030 -0.00006 -0.00037 3.13360 D132 -0.00567 -0.00001 -0.00007 0.00007 0.00000 -0.00567 D133 0.00257 -0.00001 -0.00012 -0.00001 -0.00012 0.00245 D134 -3.13911 0.00000 -0.00008 0.00002 -0.00006 -3.13917 D135 -3.14099 -0.00002 -0.00036 -0.00014 -0.00050 -3.14148 D136 0.00051 -0.00001 -0.00031 -0.00012 -0.00043 0.00008 D137 0.00238 0.00001 0.00002 -0.00006 -0.00003 0.00234 D138 -3.14144 0.00000 -0.00012 -0.00008 -0.00020 3.14154 D139 -3.13912 -0.00000 -0.00002 -0.00008 -0.00010 -3.13922 D140 0.00024 -0.00001 -0.00016 -0.00010 -0.00026 -0.00002 D141 -0.00512 0.00001 0.00010 0.00018 0.00028 -0.00484 D142 3.13240 0.00001 0.00073 0.00011 0.00084 3.13324 D143 3.13869 0.00001 0.00024 0.00020 0.00044 3.13913 D144 -0.00697 0.00001 0.00087 0.00013 0.00100 -0.00597 D145 -3.13593 -0.00007 -0.00138 -0.00128 -0.00266 -3.13859 D146 0.00928 -0.00007 -0.00189 -0.00114 -0.00304 0.00625 D147 0.00368 -0.00001 -0.00100 -0.00003 -0.00102 0.00265 D148 -3.13430 -0.00001 -0.00151 0.00011 -0.00140 -3.13570 D149 3.14088 0.00007 0.00112 0.00145 0.00257 -3.13973 D150 0.00366 0.00006 0.00052 0.00156 0.00207 0.00573 D151 0.00128 0.00000 0.00073 0.00020 0.00093 0.00221 D152 -3.13595 -0.00001 0.00013 0.00030 0.00043 -3.13551 D153 -0.00520 -0.00000 0.00043 -0.00018 0.00025 -0.00495 D154 3.13910 -0.00001 0.00005 -0.00018 -0.00014 3.13897 D155 3.13276 0.00000 0.00095 -0.00032 0.00062 3.13338 D156 -0.00612 -0.00000 0.00056 -0.00032 0.00024 -0.00588 D157 0.00170 0.00001 0.00041 0.00022 0.00064 0.00234 D158 -3.13982 0.00001 0.00040 0.00033 0.00073 -3.13909 D159 3.14057 0.00001 0.00080 0.00022 0.00102 -3.14159 D160 -0.00095 0.00001 0.00078 0.00033 0.00111 0.00016 D161 0.00321 -0.00001 -0.00067 -0.00005 -0.00073 0.00249 D162 -3.14154 0.00001 -0.00002 0.00017 0.00015 -3.14139 D163 -3.13845 -0.00001 -0.00066 -0.00016 -0.00082 -3.13927 D164 -0.00002 0.00001 -0.00000 0.00006 0.00006 0.00004 D165 -0.00473 0.00000 0.00009 -0.00016 -0.00007 -0.00480 D166 3.13247 0.00001 0.00070 -0.00026 0.00044 3.13291 D167 3.14000 -0.00002 -0.00056 -0.00038 -0.00094 3.13906 D168 -0.00598 -0.00001 0.00005 -0.00049 -0.00044 -0.00642 D169 -3.13849 0.00000 -0.00012 -0.00003 -0.00015 -3.13864 D170 0.00707 -0.00000 -0.00048 0.00009 -0.00039 0.00668 D171 0.00239 -0.00000 -0.00029 0.00053 0.00024 0.00263 D172 -3.13524 -0.00000 -0.00065 0.00066 0.00001 -3.13523 D173 -3.13990 0.00002 -0.00025 0.00029 0.00004 -3.13986 D174 0.00548 -0.00001 -0.00019 0.00024 0.00005 0.00552 D175 0.00241 0.00002 -0.00008 -0.00028 -0.00036 0.00205 D176 -3.13540 -0.00000 -0.00002 -0.00032 -0.00034 -3.13575 D177 -0.00470 -0.00001 0.00030 -0.00035 -0.00005 -0.00475 D178 3.13918 -0.00000 0.00018 -0.00012 0.00006 3.13924 D179 3.13291 -0.00001 0.00066 -0.00048 0.00018 3.13310 D180 -0.00639 0.00000 0.00054 -0.00024 0.00029 -0.00610 D181 0.00217 0.00001 0.00007 -0.00010 -0.00003 0.00214 D182 -3.13938 0.00001 -0.00000 0.00008 0.00008 -3.13931 D183 3.14146 0.00000 0.00020 -0.00033 -0.00014 3.14133 D184 -0.00009 0.00000 0.00012 -0.00015 -0.00003 -0.00011 D185 0.00260 0.00000 -0.00044 0.00035 -0.00009 0.00251 D186 3.14142 0.00000 -0.00002 0.00034 0.00033 -3.14144 D187 -3.13904 0.00000 -0.00037 0.00017 -0.00020 -3.13923 D188 -0.00021 0.00001 0.00006 0.00016 0.00022 0.00000 D189 -0.00493 -0.00002 0.00045 -0.00016 0.00029 -0.00464 D190 3.13287 0.00000 0.00039 -0.00012 0.00027 3.13314 D191 3.13942 -0.00002 0.00003 -0.00015 -0.00013 3.13930 D192 -0.00596 0.00000 -0.00003 -0.00011 -0.00014 -0.00610 Item Value Threshold Converged? Maximum Force 0.000936 0.000450 NO RMS Force 0.000120 0.000300 YES Maximum Displacement 0.186233 0.001800 NO RMS Displacement 0.037130 0.001200 NO Predicted change in Energy=-8.646626D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C42H30 Framework group C1[X(C42H30)] Deg. of freedom 210 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.352463 0.407649 -0.001141 2 6 0 1.029095 -0.967516 -0.000207 3 6 0 -0.323525 -1.374901 -0.000646 4 6 0 -1.352552 -0.407182 0.000064 5 6 0 -1.029095 0.967771 0.000786 6 6 0 0.323459 1.375212 -0.000854 7 6 0 0.666974 2.835943 -0.002627 8 6 0 0.400181 3.634404 -1.124269 9 6 0 0.722331 4.991420 -1.128968 10 6 0 1.312752 5.576577 -0.007792 11 6 0 1.580502 4.793400 1.115990 12 6 0 1.262882 3.435253 1.116435 13 1 0 1.481312 2.830094 1.991716 14 1 0 2.039894 5.238787 1.994709 15 1 0 1.562147 6.634413 -0.009815 16 1 0 0.509344 5.591973 -2.009612 17 1 0 -0.066390 3.187266 -1.997426 18 6 0 -2.122411 1.995640 0.004162 19 6 0 -2.951843 2.165899 -1.113723 20 6 0 -3.966836 3.122544 -1.111866 21 6 0 -4.174493 3.923567 0.012084 22 6 0 -3.357412 3.762061 1.132071 23 6 0 -2.339368 2.808685 1.126033 24 1 0 -1.702365 2.693480 1.998396 25 1 0 -3.510216 4.380509 2.012828 26 1 0 -4.966631 4.667690 0.015149 27 1 0 -4.597224 3.239829 -1.989601 28 1 0 -2.801171 1.540429 -1.989014 29 6 0 -2.789412 -0.839858 -0.002054 30 6 0 -3.608132 -0.618561 1.114806 31 6 0 -4.942967 -1.022961 1.114111 32 6 0 -5.485363 -1.651894 -0.007653 33 6 0 -4.681628 -1.875377 -1.126625 34 6 0 -3.345497 -1.475230 -1.121758 35 1 0 -2.723559 -1.659304 -1.993166 36 1 0 -5.093654 -2.364427 -2.005614 37 1 0 -6.526020 -1.965339 -0.009765 38 1 0 -5.559888 -0.843951 1.990995 39 1 0 -3.194697 -0.122616 1.988379 40 6 0 -0.667094 -2.835478 -0.002592 41 6 0 -0.389984 -3.636644 -1.119774 42 6 0 -0.711828 -4.993741 -1.123972 43 6 0 -1.312394 -5.576241 -0.006800 44 6 0 -1.590826 -4.790267 1.112454 45 6 0 -1.273391 -3.432122 1.112447 46 1 0 -1.500041 -2.824753 1.984080 47 1 0 -2.058395 -5.233522 1.987932 48 1 0 -1.561434 -6.634161 -0.008459 49 1 0 -0.490624 -5.596467 -2.001095 50 1 0 0.084091 -3.191576 -1.989944 51 6 0 2.122280 -1.995412 0.003698 52 6 0 2.332715 -2.814396 1.122547 53 6 0 3.350573 -3.767874 1.129304 54 6 0 4.173901 -3.923705 0.013032 55 6 0 3.972717 -3.116833 -1.107856 56 6 0 2.957899 -2.159937 -1.110388 57 1 0 2.812173 -1.529839 -1.983167 58 1 0 4.607887 -3.229789 -1.982706 59 1 0 4.965800 -4.668082 0.016658 60 1 0 3.498409 -4.390950 2.007646 61 1 0 1.690729 -2.703658 1.991800 62 6 0 2.789552 0.840192 -0.001310 63 6 0 3.348647 1.473515 -1.120613 64 6 0 4.685087 1.872692 -1.122938 65 6 0 5.486078 1.650283 -0.001776 66 6 0 4.940582 1.023605 1.119733 67 6 0 3.605420 0.620228 1.117925 68 1 0 3.189579 0.125970 1.991305 69 1 0 5.555281 0.845561 1.998370 70 1 0 6.526972 1.962951 -0.002023 71 1 0 5.099556 2.360112 -2.001685 72 1 0 2.728909 1.656904 -1.993735 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0971007 0.0970602 0.0532135 Standard basis: 6-31G(d) (6D, 7F) There are 690 symmetry adapted cartesian basis functions of A symmetry. There are 690 symmetry adapted basis functions of A symmetry. 690 basis functions, 1296 primitive gaussians, 690 cartesian basis functions 141 alpha electrons 141 beta electrons nuclear repulsion energy 4601.7312895454 Hartrees. NAtoms= 72 NActive= 72 NUniq= 72 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 690 RedAO= T EigKep= 1.37D-04 NBF= 690 NBsUse= 690 1.00D-06 EigRej= -1.00D+00 NBFU= 690 Initial guess from the checkpoint file: "/scratch/webmo-5066/610743/Gau-11051.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999701 -0.000064 0.001209 -0.024442 Ang= -2.80 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1618.55042242 A.U. after 12 cycles NFock= 12 Conv=0.29D-08 -V/T= 2.0099 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000093721 -0.000008125 0.000072045 2 6 0.000083019 -0.000062079 -0.000033542 3 6 -0.000055179 0.000022029 -0.000095836 4 6 -0.000010108 0.000044577 0.000015655 5 6 -0.000063006 -0.000023038 -0.000031174 6 6 0.000054778 -0.000004026 0.000080789 7 6 0.000014995 0.000022498 -0.000111880 8 6 0.000047393 -0.000046042 0.000064440 9 6 0.000003089 -0.000004643 -0.000018457 10 6 0.000004445 0.000005586 -0.000006746 11 6 -0.000014368 -0.000008503 0.000019609 12 6 -0.000030273 0.000006664 0.000030696 13 1 -0.000018177 0.000004462 0.000020055 14 1 -0.000003097 0.000007072 -0.000001359 15 1 0.000002947 -0.000001012 0.000003287 16 1 0.000002526 -0.000005835 0.000001627 17 1 0.000007050 0.000018140 0.000017722 18 6 0.000023421 0.000024513 -0.000067062 19 6 0.000004901 -0.000011429 0.000031909 20 6 0.000004211 0.000007308 0.000009247 21 6 -0.000018564 -0.000010060 -0.000002411 22 6 0.000009243 0.000011625 -0.000008138 23 6 -0.000062173 0.000030846 -0.000024468 24 1 -0.000009543 -0.000003762 -0.000009123 25 1 -0.000000201 0.000003987 -0.000000626 26 1 -0.000001599 0.000000872 0.000000729 27 1 -0.000000279 -0.000007158 -0.000001169 28 1 -0.000011847 0.000001867 0.000009410 29 6 0.000037127 0.000007336 0.000014740 30 6 -0.000022269 0.000011982 -0.000033227 31 6 0.000020220 0.000004154 0.000012396 32 6 -0.000006706 -0.000013869 -0.000003997 33 6 -0.000008185 0.000001622 -0.000002743 34 6 0.000010545 -0.000002198 0.000006628 35 1 -0.000000435 0.000000384 0.000005938 36 1 -0.000000019 -0.000003038 -0.000003627 37 1 -0.000001931 0.000000957 -0.000000799 38 1 -0.000004265 0.000002563 -0.000002606 39 1 0.000002301 0.000003382 -0.000006555 40 6 0.000035117 -0.000039785 0.000128134 41 6 0.000017092 -0.000003180 -0.000024730 42 6 0.000001515 0.000000617 0.000012014 43 6 -0.000004206 0.000014937 0.000001768 44 6 0.000000635 -0.000013695 -0.000006671 45 6 -0.000023961 0.000025790 -0.000026670 46 1 0.000004626 0.000001624 0.000000263 47 1 -0.000001215 0.000003762 -0.000002124 48 1 0.000001674 -0.000002449 -0.000002144 49 1 0.000001350 -0.000002429 -0.000002609 50 1 -0.000017914 -0.000008473 -0.000002125 51 6 0.000001863 0.000000824 0.000002777 52 6 0.000011804 0.000019618 -0.000042298 53 6 -0.000033575 0.000022283 0.000015820 54 6 0.000015959 -0.000038132 0.000032178 55 6 0.000040765 0.000023182 -0.000033887 56 6 -0.000055623 0.000005288 0.000010427 57 1 -0.000000074 0.000007810 0.000007899 58 1 -0.000001575 -0.000008067 -0.000002184 59 1 -0.000001586 0.000000137 -0.000005084 60 1 0.000004413 0.000004125 -0.000002005 61 1 -0.000004017 -0.000004989 0.000014366 62 6 0.000059669 -0.000066815 -0.000006289 63 6 0.000030321 -0.000010886 -0.000047750 64 6 -0.000011059 -0.000008110 -0.000002076 65 6 0.000014029 0.000005236 -0.000005061 66 6 0.000004799 -0.000002275 -0.000002196 67 6 -0.000001905 0.000034682 0.000000120 68 1 0.000006151 0.000006077 0.000019673 69 1 0.000002581 0.000002863 0.000001330 70 1 0.000001621 -0.000002552 0.000004230 71 1 0.000003733 -0.000001414 0.000003408 72 1 0.000000726 0.000004792 0.000010120 ------------------------------------------------------------------- Cartesian Forces: Max 0.000128134 RMS 0.000026487 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000183455 RMS 0.000027141 Search for a local minimum. Step number 24 out of a maximum of 406 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 19 20 21 22 23 24 DE= -6.69D-05 DEPred=-8.65D-05 R= 7.73D-01 TightC=F SS= 1.41D+00 RLast= 1.58D-01 DXNew= 1.2511D+00 4.7500D-01 Trust test= 7.73D-01 RLast= 1.58D-01 DXMaxT set to 7.44D-01 ITU= 1 0 1 0 1 -1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 0 1 0 Eigenvalues --- 0.00733 0.00776 0.01311 0.01848 0.02419 Eigenvalues --- 0.02591 0.02617 0.02632 0.02645 0.02668 Eigenvalues --- 0.02675 0.02680 0.02700 0.02707 0.02722 Eigenvalues --- 0.02733 0.02742 0.02753 0.02758 0.02764 Eigenvalues --- 0.02774 0.02776 0.02783 0.02788 0.02789 Eigenvalues --- 0.02794 0.02795 0.02799 0.02803 0.02812 Eigenvalues --- 0.02814 0.02818 0.02822 0.02826 0.02831 Eigenvalues --- 0.02836 0.02838 0.02842 0.02844 0.02849 Eigenvalues --- 0.02858 0.02859 0.02860 0.02861 0.02863 Eigenvalues --- 0.02864 0.02865 0.02866 0.02867 0.02867 Eigenvalues --- 0.02869 0.02872 0.02872 0.02872 0.02874 Eigenvalues --- 0.02877 0.02879 0.02880 0.02884 0.02886 Eigenvalues --- 0.02887 0.02890 0.02893 0.02908 0.02911 Eigenvalues --- 0.02955 0.03024 0.03076 0.03332 0.14592 Eigenvalues --- 0.15713 0.15943 0.15962 0.15995 0.15998 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16001 0.16002 0.16002 0.16006 0.16008 Eigenvalues --- 0.16011 0.16013 0.16031 0.16040 0.20500 Eigenvalues --- 0.21379 0.21977 0.21986 0.21998 0.22000 Eigenvalues --- 0.22000 0.22000 0.22001 0.22001 0.22003 Eigenvalues --- 0.22038 0.22064 0.22203 0.23410 0.23480 Eigenvalues --- 0.23491 0.23511 0.23604 0.23757 0.24786 Eigenvalues --- 0.24908 0.24970 0.24978 0.24993 0.25022 Eigenvalues --- 0.25101 0.25166 0.25619 0.26274 0.32687 Eigenvalues --- 0.33120 0.33156 0.33163 0.33176 0.33206 Eigenvalues --- 0.33220 0.33230 0.33243 0.33256 0.33261 Eigenvalues --- 0.33263 0.33267 0.33271 0.33274 0.33277 Eigenvalues --- 0.33280 0.33285 0.33289 0.33294 0.33297 Eigenvalues --- 0.33326 0.33338 0.33351 0.33366 0.33450 Eigenvalues --- 0.33462 0.33668 0.33753 0.34434 0.36097 Eigenvalues --- 0.37399 0.41958 0.45387 0.48725 0.49236 Eigenvalues --- 0.49643 0.50004 0.50097 0.50123 0.50148 Eigenvalues --- 0.50161 0.50231 0.50276 0.50319 0.50373 Eigenvalues --- 0.50451 0.50562 0.51434 0.52363 0.52905 Eigenvalues --- 0.53613 0.54110 0.54459 0.54777 0.55058 Eigenvalues --- 0.55246 0.55361 0.55449 0.55491 0.55820 Eigenvalues --- 0.56216 0.56232 0.56311 0.56322 0.56399 Eigenvalues --- 0.56478 0.56562 0.56683 0.56718 0.56723 Eigenvalues --- 0.56774 0.56794 0.56871 0.56976 0.57161 Eigenvalues --- 0.57223 0.57231 0.57843 0.59193 0.62314 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-8.09528930D-06. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. RFO-DIIS uses 8 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.77847 0.21202 1.44847 0.92853 -0.53328 RFO-DIIS coefs: 0.10683 -1.94663 0.00558 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00262728 RMS(Int)= 0.00000240 Iteration 2 RMS(Cart)= 0.00000372 RMS(Int)= 0.00000088 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000088 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66957 -0.00005 -0.00000 -0.00010 -0.00010 2.66947 R2 2.66915 -0.00008 0.00002 0.00003 0.00005 2.66921 R3 2.83605 -0.00009 -0.00003 -0.00009 -0.00012 2.83593 R4 2.66950 0.00000 -0.00005 -0.00003 -0.00008 2.66942 R5 2.83562 0.00002 -0.00002 0.00005 0.00003 2.83565 R6 2.66938 0.00004 -0.00003 0.00004 0.00001 2.66939 R7 2.83543 0.00007 0.00001 0.00011 0.00011 2.83554 R8 2.66921 0.00000 -0.00001 0.00015 0.00014 2.66935 R9 2.83571 0.00002 -0.00003 0.00007 0.00003 2.83574 R10 2.66941 -0.00018 -0.00003 -0.00001 -0.00004 2.66937 R11 2.83576 -0.00003 -0.00003 0.00004 0.00001 2.83577 R12 2.83569 -0.00002 -0.00001 0.00002 0.00001 2.83570 R13 2.65020 -0.00006 -0.00000 -0.00005 -0.00006 2.65014 R14 2.65005 -0.00003 -0.00001 0.00003 0.00002 2.65007 R15 2.63567 0.00002 -0.00002 0.00002 0.00000 2.63567 R16 2.05279 0.00002 -0.00003 0.00005 0.00001 2.05280 R17 2.63753 0.00001 0.00000 -0.00000 0.00000 2.63754 R18 2.05412 -0.00000 -0.00002 0.00000 -0.00002 2.05411 R19 2.63747 0.00002 0.00001 0.00001 0.00002 2.63749 R20 2.05383 -0.00000 -0.00002 0.00001 -0.00001 2.05382 R21 2.63578 -0.00001 -0.00002 -0.00001 -0.00003 2.63574 R22 2.05412 -0.00000 -0.00002 0.00000 -0.00002 2.05410 R23 2.05281 0.00002 -0.00001 0.00001 -0.00000 2.05281 R24 2.65008 -0.00002 -0.00002 0.00001 -0.00001 2.65007 R25 2.65014 -0.00003 0.00001 -0.00002 -0.00001 2.65013 R26 2.63573 -0.00001 -0.00002 -0.00001 -0.00003 2.63571 R27 2.05281 0.00001 -0.00002 0.00000 -0.00001 2.05280 R28 2.63752 0.00000 0.00001 -0.00001 0.00001 2.63753 R29 2.05413 -0.00001 -0.00002 -0.00000 -0.00002 2.05411 R30 2.63756 -0.00001 -0.00000 -0.00001 -0.00001 2.63755 R31 2.05382 -0.00000 -0.00002 0.00001 -0.00001 2.05382 R32 2.63573 0.00000 -0.00000 0.00001 0.00000 2.63573 R33 2.05412 -0.00000 -0.00002 0.00000 -0.00002 2.05411 R34 2.05282 0.00001 -0.00005 0.00002 -0.00002 2.05280 R35 2.65010 -0.00002 0.00000 -0.00002 -0.00002 2.65008 R36 2.65011 -0.00000 -0.00000 -0.00001 -0.00002 2.65009 R37 2.63569 0.00001 -0.00001 0.00002 0.00001 2.63570 R38 2.05279 -0.00000 0.00001 -0.00002 -0.00001 2.05278 R39 2.63758 -0.00001 0.00000 -0.00002 -0.00001 2.63756 R40 2.05413 -0.00000 -0.00002 0.00000 -0.00002 2.05411 R41 2.63753 0.00000 0.00001 0.00001 0.00002 2.63754 R42 2.05383 -0.00000 -0.00002 0.00001 -0.00001 2.05382 R43 2.63574 -0.00001 -0.00002 -0.00000 -0.00002 2.63572 R44 2.05412 -0.00000 -0.00002 0.00000 -0.00002 2.05411 R45 2.05281 0.00000 -0.00001 -0.00001 -0.00002 2.05279 R46 2.65017 -0.00002 0.00003 -0.00002 0.00001 2.65018 R47 2.65026 -0.00005 0.00000 -0.00006 -0.00006 2.65021 R48 2.63568 0.00000 -0.00001 0.00002 0.00001 2.63570 R49 2.05279 0.00000 -0.00001 0.00001 0.00000 2.05280 R50 2.63755 -0.00001 -0.00001 -0.00001 -0.00001 2.63753 R51 2.05412 -0.00000 -0.00002 0.00001 -0.00001 2.05411 R52 2.63751 0.00001 0.00000 0.00001 0.00001 2.63752 R53 2.05383 -0.00000 -0.00002 0.00001 -0.00001 2.05382 R54 2.63569 -0.00000 -0.00002 0.00001 -0.00001 2.63568 R55 2.05412 -0.00000 -0.00002 0.00000 -0.00002 2.05410 R56 2.05278 -0.00000 -0.00000 0.00002 0.00002 2.05279 R57 2.65023 -0.00001 -0.00003 -0.00000 -0.00003 2.65020 R58 2.65001 0.00003 -0.00001 0.00004 0.00003 2.65004 R59 2.63561 0.00002 0.00001 0.00003 0.00005 2.63566 R60 2.05278 0.00000 -0.00000 0.00001 0.00000 2.05278 R61 2.63765 -0.00003 -0.00002 -0.00004 -0.00005 2.63760 R62 2.05413 -0.00001 -0.00002 0.00000 -0.00002 2.05411 R63 2.63744 0.00002 0.00004 0.00002 0.00006 2.63750 R64 2.05382 -0.00000 -0.00002 0.00001 -0.00001 2.05382 R65 2.63582 -0.00004 -0.00004 -0.00004 -0.00008 2.63574 R66 2.05413 -0.00001 -0.00003 0.00001 -0.00002 2.05411 R67 2.05277 0.00000 0.00003 0.00001 0.00004 2.05281 R68 2.65002 0.00000 -0.00001 0.00004 0.00003 2.65005 R69 2.65014 -0.00004 -0.00001 -0.00003 -0.00004 2.65010 R70 2.63576 -0.00000 -0.00001 -0.00001 -0.00001 2.63574 R71 2.05281 0.00000 -0.00003 0.00001 -0.00001 2.05280 R72 2.63754 -0.00001 -0.00000 0.00000 -0.00000 2.63754 R73 2.05412 -0.00000 -0.00002 0.00000 -0.00002 2.05411 R74 2.63756 0.00000 0.00001 -0.00000 0.00001 2.63756 R75 2.05383 -0.00000 -0.00002 0.00001 -0.00001 2.05382 R76 2.63573 -0.00001 -0.00002 0.00000 -0.00002 2.63571 R77 2.05412 -0.00000 -0.00002 0.00000 -0.00001 2.05411 R78 2.05278 0.00001 -0.00000 0.00001 0.00001 2.05278 A1 2.09448 -0.00001 -0.00002 -0.00004 -0.00007 2.09441 A2 2.09411 0.00017 0.00002 0.00022 0.00024 2.09435 A3 2.09460 -0.00016 -0.00000 -0.00018 -0.00018 2.09442 A4 2.09429 -0.00001 0.00006 0.00001 0.00006 2.09435 A5 2.09447 -0.00001 -0.00008 -0.00002 -0.00009 2.09438 A6 2.09442 0.00002 0.00003 0.00001 0.00003 2.09445 A7 2.09435 -0.00001 -0.00003 0.00007 0.00004 2.09439 A8 2.09437 0.00000 0.00005 -0.00009 -0.00004 2.09433 A9 2.09447 0.00000 -0.00002 0.00001 -0.00000 2.09447 A10 2.09445 -0.00004 0.00000 -0.00007 -0.00007 2.09438 A11 2.09440 0.00007 0.00001 -0.00006 -0.00005 2.09435 A12 2.09433 -0.00002 -0.00001 0.00013 0.00012 2.09445 A13 2.09444 0.00001 0.00004 -0.00007 -0.00003 2.09440 A14 2.09430 0.00013 0.00001 0.00016 0.00018 2.09448 A15 2.09445 -0.00014 -0.00006 -0.00009 -0.00014 2.09430 A16 2.09437 0.00007 -0.00003 0.00010 0.00006 2.09443 A17 2.09446 0.00001 0.00007 0.00000 0.00008 2.09454 A18 2.09436 -0.00008 -0.00004 -0.00010 -0.00014 2.09422 A19 2.10786 0.00001 -0.00014 0.00003 -0.00011 2.10775 A20 2.10871 -0.00007 0.00009 -0.00006 0.00002 2.10874 A21 2.06661 0.00006 0.00005 0.00004 0.00009 2.06670 A22 2.10912 -0.00003 -0.00003 -0.00003 -0.00006 2.10907 A23 2.08314 0.00001 0.00001 0.00001 0.00002 2.08316 A24 2.09092 0.00003 0.00002 0.00002 0.00004 2.09095 A25 2.09776 -0.00001 -0.00001 0.00002 0.00000 2.09776 A26 2.08865 0.00000 -0.00000 -0.00000 -0.00001 2.08865 A27 2.09677 0.00000 0.00002 -0.00002 0.00000 2.09677 A28 2.08598 0.00001 0.00002 -0.00000 0.00002 2.08600 A29 2.09860 -0.00000 -0.00001 0.00000 -0.00001 2.09859 A30 2.09861 -0.00000 -0.00001 -0.00000 -0.00001 2.09859 A31 2.09783 -0.00001 -0.00001 -0.00000 -0.00001 2.09782 A32 2.09677 0.00000 0.00001 -0.00002 -0.00001 2.09676 A33 2.08858 0.00001 -0.00000 0.00002 0.00002 2.08860 A34 2.10906 -0.00002 -0.00003 -0.00002 -0.00005 2.10901 A35 2.08328 -0.00000 0.00001 0.00002 0.00003 2.08331 A36 2.09084 0.00003 0.00002 -0.00000 0.00002 2.09086 A37 2.10864 -0.00002 0.00010 0.00007 0.00017 2.10881 A38 2.10787 -0.00001 -0.00014 -0.00007 -0.00021 2.10766 A39 2.06667 0.00004 0.00004 -0.00000 0.00004 2.06671 A40 2.10903 -0.00001 -0.00003 0.00001 -0.00001 2.10902 A41 2.08330 -0.00001 0.00001 -0.00001 0.00000 2.08331 A42 2.09085 0.00002 0.00002 -0.00001 0.00001 2.09086 A43 2.09784 -0.00001 0.00000 -0.00001 -0.00001 2.09783 A44 2.08858 0.00001 -0.00001 0.00004 0.00003 2.08861 A45 2.09676 0.00000 0.00000 -0.00003 -0.00002 2.09674 A46 2.08596 0.00001 0.00002 -0.00000 0.00002 2.08598 A47 2.09862 -0.00001 -0.00001 -0.00001 -0.00002 2.09860 A48 2.09860 -0.00000 -0.00001 0.00001 0.00000 2.09861 A49 2.09776 -0.00000 -0.00002 0.00002 -0.00000 2.09776 A50 2.09677 -0.00000 0.00002 -0.00002 0.00000 2.09677 A51 2.08865 0.00000 0.00000 0.00000 0.00000 2.08865 A52 2.10908 -0.00002 -0.00001 -0.00001 -0.00003 2.10906 A53 2.08313 0.00001 -0.00001 0.00003 0.00002 2.08316 A54 2.09096 0.00001 0.00002 -0.00002 0.00000 2.09097 A55 2.10876 -0.00005 -0.00005 -0.00007 -0.00012 2.10864 A56 2.10767 0.00004 0.00003 0.00009 0.00012 2.10779 A57 2.06675 0.00001 0.00003 -0.00002 0.00000 2.06676 A58 2.10898 0.00000 -0.00004 0.00004 0.00000 2.10899 A59 2.08324 -0.00000 0.00004 -0.00002 0.00002 2.08326 A60 2.09096 0.00000 -0.00001 -0.00002 -0.00002 2.09093 A61 2.09782 -0.00001 0.00002 -0.00002 -0.00000 2.09782 A62 2.08865 -0.00000 -0.00002 0.00001 -0.00002 2.08863 A63 2.09671 0.00001 0.00001 0.00001 0.00002 2.09673 A64 2.08600 0.00000 0.00000 -0.00002 -0.00001 2.08599 A65 2.09857 0.00000 0.00000 0.00001 0.00002 2.09859 A66 2.09862 -0.00000 -0.00001 0.00000 -0.00000 2.09861 A67 2.09776 0.00000 -0.00001 0.00002 0.00001 2.09777 A68 2.09678 -0.00000 0.00002 -0.00001 0.00001 2.09679 A69 2.08864 -0.00000 -0.00001 -0.00002 -0.00002 2.08862 A70 2.10904 -0.00001 0.00000 -0.00000 -0.00000 2.10903 A71 2.08316 0.00001 -0.00000 0.00002 0.00002 2.08317 A72 2.09099 0.00000 -0.00000 -0.00001 -0.00001 2.09097 A73 2.10818 -0.00003 -0.00010 -0.00010 -0.00020 2.10798 A74 2.10840 0.00001 0.00008 0.00009 0.00016 2.10857 A75 2.06660 0.00002 0.00002 0.00002 0.00004 2.06664 A76 2.10908 -0.00000 -0.00002 0.00001 -0.00000 2.10907 A77 2.08323 -0.00000 0.00006 -0.00002 0.00004 2.08327 A78 2.09087 0.00001 -0.00005 0.00001 -0.00004 2.09083 A79 2.09782 -0.00001 -0.00000 -0.00002 -0.00002 2.09779 A80 2.08862 0.00000 -0.00001 0.00001 0.00000 2.08862 A81 2.09674 0.00001 0.00001 0.00001 0.00002 2.09676 A82 2.08598 -0.00000 0.00001 -0.00001 -0.00000 2.08598 A83 2.09857 0.00000 0.00000 0.00002 0.00002 2.09859 A84 2.09863 -0.00000 -0.00001 -0.00001 -0.00002 2.09861 A85 2.09780 -0.00000 0.00001 0.00002 0.00003 2.09784 A86 2.09677 -0.00000 0.00000 -0.00002 -0.00002 2.09675 A87 2.08861 0.00000 -0.00001 0.00000 -0.00001 2.08860 A88 2.10907 -0.00000 -0.00002 -0.00002 -0.00004 2.10904 A89 2.08322 0.00000 0.00005 0.00002 0.00007 2.08329 A90 2.09089 0.00000 -0.00003 -0.00001 -0.00003 2.09086 A91 2.10763 0.00001 -0.00008 -0.00007 -0.00015 2.10748 A92 2.10879 0.00000 0.00003 0.00014 0.00017 2.10896 A93 2.06676 -0.00002 0.00005 -0.00007 -0.00002 2.06675 A94 2.10900 0.00001 -0.00001 0.00003 0.00003 2.10903 A95 2.08310 0.00001 -0.00001 0.00004 0.00004 2.08314 A96 2.09108 -0.00002 0.00001 -0.00007 -0.00006 2.09101 A97 2.09779 0.00000 -0.00003 0.00001 -0.00002 2.09777 A98 2.08868 -0.00000 0.00000 -0.00002 -0.00001 2.08867 A99 2.09672 0.00000 0.00003 0.00001 0.00003 2.09675 A100 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-0.00013 -3.13536 D173 -3.13986 0.00002 -0.00013 0.00039 0.00026 -3.13960 D174 0.00552 0.00002 -0.00005 0.00026 0.00021 0.00573 D175 0.00205 0.00000 0.00000 0.00013 0.00014 0.00219 D176 -3.13575 0.00000 0.00009 -0.00000 0.00008 -3.13566 D177 -0.00475 -0.00000 0.00001 0.00001 0.00002 -0.00473 D178 3.13924 0.00000 -0.00001 0.00007 0.00007 3.13930 D179 3.13310 -0.00000 0.00002 0.00000 0.00002 3.13312 D180 -0.00610 0.00000 0.00001 0.00007 0.00008 -0.00603 D181 0.00214 0.00000 -0.00001 0.00008 0.00007 0.00221 D182 -3.13931 -0.00000 -0.00002 0.00002 0.00001 -3.13930 D183 3.14133 0.00000 0.00001 0.00001 0.00002 3.14135 D184 -0.00011 -0.00000 -0.00000 -0.00004 -0.00004 -0.00016 D185 0.00251 -0.00000 0.00001 -0.00006 -0.00005 0.00245 D186 -3.14144 -0.00000 -0.00005 -0.00003 -0.00008 -3.14152 D187 -3.13923 0.00000 0.00001 -0.00000 0.00001 -3.13922 D188 0.00000 -0.00000 -0.00004 0.00003 -0.00002 -0.00001 D189 -0.00464 0.00000 -0.00001 -0.00005 -0.00005 -0.00469 D190 3.13314 -0.00000 -0.00009 0.00009 0.00000 3.13315 D191 3.13930 0.00000 0.00005 -0.00008 -0.00003 3.13927 D192 -0.00610 -0.00000 -0.00003 0.00006 0.00003 -0.00608 Item Value Threshold Converged? Maximum Force 0.000183 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.013673 0.001800 NO RMS Displacement 0.002627 0.001200 NO Predicted change in Energy=-2.136443D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C42H30 Framework group C1[X(C42H30)] Deg. of freedom 210 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.393050 0.233993 -0.001383 2 6 0 0.899176 -1.089483 -0.000322 3 6 0 -0.493906 -1.323453 -0.001026 4 6 0 -1.393058 -0.233999 -0.000348 5 6 0 -0.899131 1.089390 0.000538 6 6 0 0.493929 1.323346 -0.001227 7 6 0 1.018381 2.729302 -0.003253 8 6 0 0.850024 3.556127 -1.123401 9 6 0 1.339984 4.861964 -1.128330 10 6 0 2.003077 5.367111 -0.008875 11 6 0 2.174299 4.555268 1.113432 12 6 0 1.688668 3.247767 1.114118 13 1 0 1.832450 2.618972 1.988182 14 1 0 2.689027 4.938493 1.990774 15 1 0 2.383243 6.385284 -0.011058 16 1 0 1.200969 5.485508 -2.007766 17 1 0 0.327933 3.172063 -1.995155 18 6 0 -1.854213 2.246835 0.004546 19 6 0 -2.658835 2.518435 -1.111435 20 6 0 -3.545182 3.595340 -1.108719 21 6 0 -3.646902 4.417997 0.014188 22 6 0 -2.853334 4.156705 1.132239 23 6 0 -1.963541 3.082647 1.125330 24 1 0 -1.343460 2.889610 1.996120 25 1 0 -2.924335 4.790968 2.012131 26 1 0 -4.338936 5.256018 0.017907 27 1 0 -4.158350 3.789728 -1.984951 28 1 0 -2.590776 1.877513 -1.985862 29 6 0 -2.872930 -0.482606 -0.002044 30 6 0 -3.657054 -0.158975 1.114662 31 6 0 -5.032158 -0.392270 1.114517 32 6 0 -5.649619 -0.949039 -0.006568 33 6 0 -4.880618 -1.272933 -1.125401 34 6 0 -3.504764 -1.044094 -1.121044 35 1 0 -2.911123 -1.305870 -1.992301 36 1 0 -5.351065 -1.707119 -2.003867 37 1 0 -6.721433 -1.129090 -0.008278 38 1 0 -5.621438 -0.136223 1.991291 39 1 0 -3.184349 0.281927 1.987685 40 6 0 -1.018462 -2.729278 -0.003086 41 6 0 -0.844317 -3.558587 -1.120531 42 6 0 -1.334619 -4.864309 -1.125275 43 6 0 -2.003976 -5.366851 -0.008380 44 6 0 -2.181220 -4.552458 1.111160 45 6 0 -1.695139 -3.245157 1.111717 46 1 0 -1.843610 -2.614405 1.983575 47 1 0 -2.700987 -4.933585 1.986443 48 1 0 -2.384376 -6.384937 -0.010426 49 1 0 -1.191044 -5.489773 -2.002613 50 1 0 -0.317810 -3.176533 -1.990507 51 6 0 1.854400 -2.246724 0.004077 52 6 0 1.959726 -3.085304 1.123224 53 6 0 2.849777 -4.159094 1.130805 54 6 0 3.647577 -4.417438 0.015049 55 6 0 3.549807 -3.592083 -1.106213 56 6 0 2.663218 -2.515355 -1.109572 57 1 0 2.598174 -1.872305 -1.982673 58 1 0 4.166213 -3.784224 -1.980666 59 1 0 4.339822 -5.255282 0.019312 60 1 0 2.917712 -4.795499 2.009392 61 1 0 1.336269 -2.894602 1.992102 62 6 0 2.873031 0.482554 -0.001831 63 6 0 3.506578 1.042591 -1.120555 64 6 0 4.882515 1.271040 -1.123202 65 6 0 5.649850 0.948110 -0.002949 66 6 0 5.030632 0.392864 1.117924 67 6 0 3.655439 0.160074 1.116427 68 1 0 3.181361 -0.279631 1.989311 69 1 0 5.618587 0.137633 1.995823 70 1 0 6.721730 1.127777 -0.003396 71 1 0 5.354345 1.704120 -2.001472 72 1 0 2.914296 1.303650 -1.992957 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0971019 0.0970712 0.0532106 Standard basis: 6-31G(d) (6D, 7F) There are 690 symmetry adapted cartesian basis functions of A symmetry. There are 690 symmetry adapted basis functions of A symmetry. 690 basis functions, 1296 primitive gaussians, 690 cartesian basis functions 141 alpha electrons 141 beta electrons nuclear repulsion energy 4601.8737136506 Hartrees. NAtoms= 72 NActive= 72 NUniq= 72 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 690 RedAO= T EigKep= 1.37D-04 NBF= 690 NBsUse= 690 1.00D-06 EigRej= -1.00D+00 NBFU= 690 Initial guess from the checkpoint file: "/scratch/webmo-5066/610743/Gau-11051.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.998013 0.000006 -0.000112 0.063015 Ang= 7.23 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1618.55040233 A.U. after 8 cycles NFock= 8 Conv=0.51D-08 -V/T= 2.0099 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000070417 -0.000000525 0.000039177 2 6 0.000028572 -0.000058149 -0.000047444 3 6 -0.000053001 -0.000006257 -0.000029466 4 6 0.000011560 0.000037412 -0.000021085 5 6 -0.000027554 -0.000011614 0.000031649 6 6 0.000059948 -0.000032637 0.000024198 7 6 -0.000011808 0.000001008 -0.000054647 8 6 0.000026345 -0.000026579 0.000022778 9 6 0.000010759 -0.000009277 -0.000009348 10 6 0.000009554 0.000008445 -0.000013185 11 6 -0.000005932 -0.000011015 0.000018926 12 6 -0.000024794 0.000019698 0.000024734 13 1 -0.000015760 0.000011931 0.000018131 14 1 -0.000003890 -0.000000095 -0.000003103 15 1 0.000000403 0.000000119 -0.000000908 16 1 0.000002312 -0.000000873 -0.000004189 17 1 0.000002059 0.000013362 0.000009839 18 6 -0.000006831 0.000031246 -0.000036250 19 6 -0.000002678 0.000003304 0.000042894 20 6 0.000005461 0.000008594 -0.000007217 21 6 -0.000013840 -0.000000787 -0.000011786 22 6 -0.000009227 0.000009321 -0.000001042 23 6 0.000005872 0.000010733 -0.000007812 24 1 -0.000005616 -0.000006458 -0.000004935 25 1 0.000001733 -0.000000833 -0.000000799 26 1 0.000001976 -0.000001325 0.000000908 27 1 0.000001177 -0.000000024 0.000003125 28 1 -0.000007752 0.000000967 0.000007651 29 6 -0.000003334 0.000002609 -0.000027292 30 6 -0.000009035 -0.000000974 -0.000011512 31 6 0.000014312 0.000002389 0.000003556 32 6 -0.000011869 -0.000004230 -0.000001784 33 6 -0.000011339 -0.000008507 0.000009712 34 6 0.000020188 0.000011089 0.000011967 35 1 -0.000000120 0.000005604 0.000003195 36 1 0.000005973 0.000001235 -0.000004028 37 1 0.000000940 0.000000785 0.000000311 38 1 -0.000000349 -0.000000996 -0.000000862 39 1 0.000005210 -0.000010022 -0.000000546 40 6 0.000046837 -0.000011692 0.000080129 41 6 0.000016631 -0.000001373 -0.000001578 42 6 -0.000006626 -0.000008239 -0.000000129 43 6 -0.000007526 0.000011561 0.000004249 44 6 -0.000012003 -0.000019623 0.000001597 45 6 -0.000008549 0.000022952 -0.000029729 46 1 0.000007655 0.000009453 -0.000009448 47 1 0.000000785 -0.000001439 0.000002417 48 1 0.000003352 0.000000125 0.000001221 49 1 -0.000002109 0.000000645 0.000001558 50 1 -0.000015806 -0.000010303 -0.000012020 51 6 0.000017045 0.000013727 0.000023369 52 6 -0.000024439 0.000012197 -0.000025154 53 6 -0.000007503 0.000016517 0.000003669 54 6 0.000014991 -0.000012037 0.000017879 55 6 0.000011739 0.000018338 -0.000003421 56 6 -0.000007843 0.000012502 -0.000021292 57 1 -0.000005043 -0.000007225 0.000008515 58 1 -0.000001899 -0.000001534 -0.000005333 59 1 -0.000002290 0.000000531 -0.000000359 60 1 -0.000000198 -0.000000553 0.000000866 61 1 -0.000003337 -0.000006444 0.000006100 62 6 0.000061063 -0.000022811 0.000022850 63 6 0.000004133 -0.000002346 -0.000042468 64 6 0.000001853 -0.000014453 -0.000004441 65 6 0.000015528 -0.000000390 0.000000664 66 6 -0.000004556 -0.000000388 -0.000002444 67 6 -0.000005638 0.000011502 -0.000008365 68 1 -0.000002363 -0.000004514 0.000009090 69 1 -0.000001167 -0.000000806 -0.000000396 70 1 -0.000000641 -0.000000785 -0.000000305 71 1 -0.000004526 0.000003661 0.000003746 72 1 0.000003242 0.000004571 0.000005451 ------------------------------------------------------------------- Cartesian Forces: Max 0.000080129 RMS 0.000017619 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000110102 RMS 0.000020064 Search for a local minimum. Step number 25 out of a maximum of 406 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 19 20 21 22 23 24 25 DE= 2.01D-05 DEPred=-2.14D-06 R=-9.40D+00 Trust test=-9.40D+00 RLast= 1.11D-02 DXMaxT set to 3.72D-01 ITU= -1 1 0 1 0 1 -1 1 -1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 0 1 0 Eigenvalues --- 0.00529 0.00955 0.01296 0.01920 0.02411 Eigenvalues --- 0.02530 0.02596 0.02619 0.02634 0.02653 Eigenvalues --- 0.02668 0.02677 0.02700 0.02704 0.02715 Eigenvalues --- 0.02732 0.02744 0.02749 0.02761 0.02770 Eigenvalues --- 0.02772 0.02779 0.02783 0.02786 0.02790 Eigenvalues --- 0.02795 0.02796 0.02803 0.02806 0.02814 Eigenvalues --- 0.02816 0.02823 0.02824 0.02830 0.02833 Eigenvalues --- 0.02835 0.02842 0.02844 0.02847 0.02851 Eigenvalues --- 0.02859 0.02859 0.02860 0.02861 0.02863 Eigenvalues --- 0.02864 0.02866 0.02866 0.02867 0.02868 Eigenvalues --- 0.02870 0.02872 0.02872 0.02873 0.02875 Eigenvalues --- 0.02879 0.02879 0.02880 0.02885 0.02886 Eigenvalues --- 0.02887 0.02890 0.02898 0.02908 0.02943 Eigenvalues --- 0.03006 0.03037 0.03172 0.03695 0.14598 Eigenvalues --- 0.15749 0.15944 0.15952 0.15984 0.15997 Eigenvalues --- 0.15998 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16001 0.16002 0.16004 0.16005 0.16008 Eigenvalues --- 0.16013 0.16018 0.16032 0.16096 0.20880 Eigenvalues --- 0.21388 0.21980 0.21984 0.21995 0.21999 Eigenvalues --- 0.22000 0.22000 0.22000 0.22002 0.22006 Eigenvalues --- 0.22037 0.22069 0.22218 0.23423 0.23481 Eigenvalues --- 0.23494 0.23514 0.23605 0.24037 0.24624 Eigenvalues --- 0.24899 0.24966 0.24977 0.24990 0.25060 Eigenvalues --- 0.25155 0.25359 0.25518 0.26517 0.32688 Eigenvalues --- 0.33118 0.33157 0.33164 0.33175 0.33204 Eigenvalues --- 0.33221 0.33229 0.33243 0.33256 0.33260 Eigenvalues --- 0.33263 0.33267 0.33267 0.33273 0.33275 Eigenvalues --- 0.33280 0.33285 0.33288 0.33290 0.33297 Eigenvalues --- 0.33327 0.33338 0.33357 0.33372 0.33450 Eigenvalues --- 0.33462 0.33639 0.33753 0.34322 0.35794 Eigenvalues --- 0.37868 0.42085 0.45362 0.48739 0.49505 Eigenvalues --- 0.49635 0.50027 0.50095 0.50119 0.50137 Eigenvalues --- 0.50162 0.50232 0.50279 0.50332 0.50389 Eigenvalues --- 0.50447 0.50712 0.51459 0.52226 0.52904 Eigenvalues --- 0.53578 0.54112 0.54205 0.54743 0.55065 Eigenvalues --- 0.55240 0.55353 0.55451 0.55493 0.55811 Eigenvalues --- 0.56200 0.56251 0.56311 0.56326 0.56409 Eigenvalues --- 0.56477 0.56564 0.56684 0.56721 0.56739 Eigenvalues --- 0.56773 0.56797 0.56871 0.56978 0.57163 Eigenvalues --- 0.57225 0.57235 0.57851 0.59626 0.61903 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-7.21097566D-06. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. RFO-DIIS uses 7 points instead of 10 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations DidBck=F Rises=T En-DIIS coefs: 1.00000 0.00000 0.00000 0.00000 0.00000 En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00932019 RMS(Int)= 0.00001586 Iteration 2 RMS(Cart)= 0.00002820 RMS(Int)= 0.00000015 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66947 -0.00003 0.00000 -0.00021 -0.00021 2.66926 R2 2.66921 -0.00003 0.00000 0.00023 0.00023 2.66944 R3 2.83593 -0.00005 0.00000 -0.00016 -0.00016 2.83577 R4 2.66942 0.00002 0.00000 -0.00017 -0.00017 2.66925 R5 2.83565 0.00002 0.00000 0.00003 0.00003 2.83568 R6 2.66939 0.00003 0.00000 0.00015 0.00015 2.66954 R7 2.83554 0.00004 0.00000 0.00023 0.00023 2.83577 R8 2.66935 -0.00004 0.00000 0.00015 0.00015 2.66950 R9 2.83574 0.00000 0.00000 0.00005 0.00005 2.83579 R10 2.66937 -0.00008 0.00000 0.00007 0.00007 2.66944 R11 2.83577 -0.00002 0.00000 -0.00005 -0.00005 2.83572 R12 2.83570 -0.00001 0.00000 -0.00003 -0.00003 2.83567 R13 2.65014 -0.00002 0.00000 -0.00004 -0.00004 2.65010 R14 2.65007 -0.00003 0.00000 0.00001 0.00001 2.65008 R15 2.63567 0.00002 0.00000 0.00004 0.00004 2.63571 R16 2.05280 0.00002 0.00000 0.00003 0.00003 2.05283 R17 2.63754 0.00001 0.00000 0.00004 0.00004 2.63758 R18 2.05411 0.00000 0.00000 -0.00001 -0.00001 2.05409 R19 2.63749 0.00002 0.00000 0.00010 0.00010 2.63759 R20 2.05382 0.00000 0.00000 -0.00000 -0.00000 2.05381 R21 2.63574 -0.00000 0.00000 -0.00005 -0.00005 2.63570 R22 2.05410 0.00000 0.00000 -0.00001 -0.00001 2.05409 R23 2.05281 0.00001 0.00000 -0.00000 -0.00000 2.05281 R24 2.65007 -0.00001 0.00000 0.00004 0.00004 2.65011 R25 2.65013 -0.00001 0.00000 0.00006 0.00006 2.65019 R26 2.63571 0.00000 0.00000 0.00000 0.00000 2.63571 R27 2.05280 0.00001 0.00000 -0.00003 -0.00003 2.05277 R28 2.63753 0.00001 0.00000 0.00003 0.00003 2.63755 R29 2.05411 0.00000 0.00000 -0.00002 -0.00002 2.05408 R30 2.63755 0.00000 0.00000 0.00002 0.00002 2.63757 R31 2.05382 0.00000 0.00000 0.00000 0.00000 2.05382 R32 2.63573 -0.00001 0.00000 -0.00002 -0.00002 2.63571 R33 2.05411 0.00000 0.00000 -0.00002 -0.00002 2.05409 R34 2.05280 0.00001 0.00000 -0.00005 -0.00005 2.05275 R35 2.65008 0.00001 0.00000 0.00009 0.00009 2.65017 R36 2.65009 0.00002 0.00000 0.00004 0.00004 2.65013 R37 2.63570 0.00000 0.00000 0.00002 0.00002 2.63572 R38 2.05278 0.00001 0.00000 0.00006 0.00006 2.05284 R39 2.63756 -0.00001 0.00000 -0.00001 -0.00001 2.63755 R40 2.05411 0.00000 0.00000 -0.00002 -0.00002 2.05409 R41 2.63754 -0.00000 0.00000 0.00001 0.00001 2.63755 R42 2.05382 0.00000 0.00000 -0.00001 -0.00001 2.05381 R43 2.63572 -0.00000 0.00000 0.00001 0.00001 2.63573 R44 2.05411 0.00000 0.00000 -0.00002 -0.00002 2.05409 R45 2.05279 0.00000 0.00000 -0.00001 -0.00001 2.05278 R46 2.65018 -0.00002 0.00000 -0.00006 -0.00006 2.65012 R47 2.65021 -0.00004 0.00000 -0.00016 -0.00016 2.65005 R48 2.63570 0.00000 0.00000 0.00004 0.00004 2.63574 R49 2.05280 0.00000 0.00000 0.00004 0.00004 2.05283 R50 2.63753 0.00000 0.00000 0.00002 0.00002 2.63755 R51 2.05411 0.00000 0.00000 -0.00001 -0.00001 2.05410 R52 2.63752 0.00001 0.00000 0.00006 0.00006 2.63758 R53 2.05382 0.00000 0.00000 -0.00001 -0.00001 2.05381 R54 2.63568 0.00000 0.00000 0.00003 0.00003 2.63572 R55 2.05410 0.00000 0.00000 -0.00001 -0.00001 2.05410 R56 2.05279 -0.00000 0.00000 0.00002 0.00002 2.05281 R57 2.65020 -0.00000 0.00000 -0.00004 -0.00004 2.65016 R58 2.65004 0.00002 0.00000 0.00000 0.00000 2.65004 R59 2.63566 0.00001 0.00000 0.00009 0.00009 2.63574 R60 2.05278 0.00000 0.00000 0.00002 0.00002 2.05280 R61 2.63760 -0.00001 0.00000 -0.00003 -0.00003 2.63757 R62 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D170 0.00643 -0.00001 0.00000 -0.00078 -0.00078 0.00565 D171 0.00251 0.00000 0.00000 -0.00004 -0.00004 0.00247 D172 -3.13536 0.00000 0.00000 -0.00028 -0.00028 -3.13564 D173 -3.13960 0.00001 0.00000 0.00065 0.00065 -3.13895 D174 0.00573 0.00001 0.00000 0.00036 0.00036 0.00609 D175 0.00219 -0.00000 0.00000 0.00015 0.00015 0.00234 D176 -3.13566 -0.00000 0.00000 -0.00015 -0.00015 -3.13581 D177 -0.00473 -0.00000 0.00000 -0.00012 -0.00012 -0.00486 D178 3.13930 -0.00000 0.00000 -0.00024 -0.00024 3.13906 D179 3.13312 -0.00000 0.00000 0.00012 0.00012 3.13324 D180 -0.00603 -0.00000 0.00000 -0.00000 -0.00000 -0.00603 D181 0.00221 0.00000 0.00000 0.00017 0.00017 0.00238 D182 -3.13930 -0.00000 0.00000 -0.00001 -0.00001 -3.13930 D183 3.14135 0.00000 0.00000 0.00029 0.00029 -3.14154 D184 -0.00016 0.00000 0.00000 0.00012 0.00012 -0.00004 D185 0.00245 -0.00000 0.00000 -0.00006 -0.00006 0.00239 D186 -3.14152 -0.00000 0.00000 -0.00003 -0.00003 -3.14155 D187 -3.13922 0.00000 0.00000 0.00011 0.00011 -3.13911 D188 -0.00001 0.00000 0.00000 0.00014 0.00014 0.00013 D189 -0.00469 0.00000 0.00000 -0.00010 -0.00010 -0.00479 D190 3.13315 0.00000 0.00000 0.00020 0.00020 3.13334 D191 3.13927 0.00000 0.00000 -0.00013 -0.00013 3.13915 D192 -0.00608 0.00000 0.00000 0.00017 0.00017 -0.00591 Item Value Threshold Converged? Maximum Force 0.000110 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.038007 0.001800 NO RMS Displacement 0.009321 0.001200 NO Predicted change in Energy=-3.606151D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C42H30 Framework group C1[X(C42H30)] Deg. of freedom 210 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.702108 -1.225842 0.000811 2 6 0 -0.710393 -1.220990 0.000856 3 6 0 -1.412641 0.004580 0.000810 4 6 0 -0.702320 1.225665 -0.000122 5 6 0 0.710312 1.220894 0.000186 6 6 0 1.412470 -0.004843 0.000673 7 6 0 2.913036 -0.009846 0.000617 8 6 0 3.632310 0.445458 -1.113830 9 6 0 5.027050 0.438770 -1.115992 10 6 0 5.728557 -0.018923 0.000480 11 6 0 5.024217 -0.472090 1.117022 12 6 0 3.629470 -0.469867 1.114944 13 1 0 3.087647 -0.831518 1.984244 14 1 0 5.560427 -0.830735 1.991880 15 1 0 6.815382 -0.022421 0.000430 16 1 0 5.565493 0.793961 -1.990889 17 1 0 3.092750 0.810561 -1.983112 18 6 0 1.465272 2.517749 0.000444 19 6 0 1.434260 3.367211 -1.114953 20 6 0 2.138108 4.571348 -1.116456 21 6 0 2.882226 4.950867 0.001722 22 6 0 2.918787 4.115538 1.119298 23 6 0 2.218868 2.909118 1.116554 24 1 0 2.258382 2.260089 1.986714 25 1 0 3.495117 4.401235 1.995508 26 1 0 3.429183 5.890039 0.002199 27 1 0 2.102692 5.214199 -1.992243 28 1 0 0.850892 3.081868 -1.985737 29 6 0 -1.448570 2.527592 -0.000721 30 6 0 -1.415132 3.374850 1.116323 31 6 0 -2.110704 4.583791 1.117821 32 6 0 -2.848833 4.970381 -0.001902 33 6 0 -2.887838 4.137237 -1.121017 34 6 0 -2.196183 2.926044 -1.118309 35 1 0 -2.237406 2.278880 -1.989800 36 1 0 -3.459493 4.428424 -1.998478 37 1 0 -3.389288 5.913306 -0.002372 38 1 0 -2.073419 5.224914 1.994802 39 1 0 -0.836269 3.084145 1.988383 40 6 0 -2.913258 0.009570 0.001504 41 6 0 -3.632978 -0.439485 -1.115198 42 6 0 -5.027731 -0.432506 -1.116954 43 6 0 -5.728839 0.019208 0.002185 44 6 0 -5.024068 0.465870 1.121066 45 6 0 -3.629312 0.463329 1.118617 46 1 0 -3.087266 0.819932 1.989862 47 1 0 -5.559950 0.819673 1.998097 48 1 0 -6.815662 0.022997 0.002465 49 1 0 -5.566461 -0.782699 -1.993689 50 1 0 -3.093815 -0.799942 -1.986662 51 6 0 -1.465260 -2.517870 -0.000656 52 6 0 -2.216551 -2.912100 1.115984 53 6 0 -2.916500 -4.118529 1.117085 54 6 0 -2.882268 -4.950905 -0.002770 55 6 0 -2.140640 -4.568355 -1.121604 56 6 0 -1.436787 -3.364236 -1.118429 57 1 0 -0.855187 -3.076605 -1.989681 58 1 0 -2.107101 -5.208942 -1.999121 59 1 0 -3.429041 -5.890184 -0.003542 60 1 0 -3.491008 -4.406555 1.993725 61 1 0 -2.254378 -2.265139 1.987789 62 6 0 1.448536 -2.527653 -0.000062 63 6 0 2.201153 -2.922878 -1.115457 64 6 0 2.893242 -4.133813 -1.118392 65 6 0 2.849663 -4.969964 -0.001705 66 6 0 2.106502 -4.586625 1.115815 67 6 0 1.410512 -3.377933 1.114538 68 1 0 0.827951 -3.089673 1.984926 69 1 0 2.065631 -5.230087 1.990923 70 1 0 3.390386 -5.912733 -0.002338 71 1 0 3.468807 -4.422424 -1.994149 72 1 0 2.245869 -2.273469 -1.985092 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0971175 0.0970776 0.0532026 Standard basis: 6-31G(d) (6D, 7F) There are 690 symmetry adapted cartesian basis functions of A symmetry. There are 690 symmetry adapted basis functions of A symmetry. 690 basis functions, 1296 primitive gaussians, 690 cartesian basis functions 141 alpha electrons 141 beta electrons nuclear repulsion energy 4602.1330653001 Hartrees. NAtoms= 72 NActive= 72 NUniq= 72 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 690 RedAO= T EigKep= 1.37D-04 NBF= 690 NBsUse= 690 1.00D-06 EigRej= -1.00D+00 NBFU= 690 Initial guess from the checkpoint file: "/scratch/webmo-5066/610743/Gau-11051.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.820527 -0.000272 -0.000211 0.571607 Ang= -69.72 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1618.55039897 A.U. after 10 cycles NFock= 10 Conv=0.60D-08 -V/T= 2.0099 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000010540 0.000018051 -0.000104283 2 6 -0.000068999 0.000098478 0.000008494 3 6 0.000113142 -0.000012384 -0.000030388 4 6 -0.000065705 -0.000065410 0.000003772 5 6 0.000019345 0.000040216 0.000016483 6 6 0.000010600 -0.000002057 -0.000017383 7 6 0.000012456 0.000007980 0.000035841 8 6 0.000008353 0.000008318 -0.000042284 9 6 -0.000014513 0.000000433 0.000015675 10 6 0.000000606 -0.000005117 0.000002428 11 6 0.000005606 0.000015533 0.000006827 12 6 0.000007292 -0.000028447 -0.000026099 13 1 0.000004776 0.000008019 -0.000016132 14 1 -0.000001529 -0.000005970 -0.000000696 15 1 0.000001115 -0.000001267 -0.000004003 16 1 0.000000069 0.000006760 -0.000001644 17 1 -0.000010184 -0.000023519 -0.000016622 18 6 0.000032392 -0.000048505 0.000044431 19 6 0.000004263 0.000007766 0.000018162 20 6 -0.000008882 -0.000010914 -0.000017533 21 6 0.000002293 -0.000001879 0.000012157 22 6 -0.000019139 0.000020565 -0.000001371 23 6 0.000036434 0.000010907 0.000001620 24 1 -0.000006178 -0.000007863 0.000008273 25 1 0.000001151 -0.000006752 -0.000001384 26 1 0.000001560 -0.000001254 -0.000002179 27 1 0.000006546 0.000006369 0.000005658 28 1 -0.000002066 -0.000000266 0.000010759 29 6 0.000019556 -0.000039309 -0.000001926 30 6 0.000008601 0.000006023 -0.000028910 31 6 -0.000001920 0.000006738 0.000006704 32 6 -0.000006678 0.000006745 -0.000007212 33 6 -0.000014098 -0.000021349 -0.000003925 34 6 -0.000010774 -0.000008353 0.000013603 35 1 -0.000008868 0.000006164 -0.000001777 36 1 0.000001817 0.000005616 0.000006947 37 1 0.000002683 0.000001059 0.000002491 38 1 0.000002784 -0.000005320 -0.000003131 39 1 -0.000015225 0.000021890 -0.000013194 40 6 -0.000009909 0.000068787 -0.000019396 41 6 -0.000018621 0.000007520 0.000035473 42 6 0.000014291 -0.000003800 -0.000021415 43 6 -0.000010449 -0.000019081 -0.000005390 44 6 -0.000003161 0.000016454 0.000001921 45 6 0.000035475 -0.000008629 -0.000002548 46 1 0.000002113 0.000007153 -0.000006561 47 1 0.000003340 -0.000004073 0.000001973 48 1 -0.000000848 0.000001832 0.000003380 49 1 -0.000002174 0.000004081 0.000001424 50 1 0.000008200 -0.000017955 0.000004439 51 6 -0.000018645 -0.000105100 0.000069137 52 6 -0.000016090 0.000027753 0.000036147 53 6 0.000026089 0.000029610 -0.000013911 54 6 0.000001759 0.000003232 -0.000025646 55 6 -0.000017747 -0.000028107 0.000033214 56 6 -0.000002968 0.000009559 -0.000063843 57 1 0.000004228 -0.000011588 -0.000007189 58 1 -0.000001709 0.000007813 -0.000007542 59 1 0.000003489 0.000003565 0.000007658 60 1 0.000000485 -0.000009220 0.000002835 61 1 -0.000014522 -0.000010027 -0.000011667 62 6 -0.000024652 -0.000008167 0.000070898 63 6 -0.000033605 0.000027293 0.000025962 64 6 0.000024917 -0.000006280 0.000016041 65 6 -0.000001514 -0.000008100 0.000016426 66 6 -0.000002946 -0.000000750 -0.000013306 67 6 -0.000010783 -0.000000921 0.000001614 68 1 0.000009265 0.000023833 0.000003897 69 1 -0.000004027 -0.000002690 0.000003422 70 1 -0.000001902 0.000000312 -0.000007496 71 1 -0.000002656 0.000002599 -0.000005608 72 1 0.000006053 -0.000004603 -0.000002593 ------------------------------------------------------------------- Cartesian Forces: Max 0.000113142 RMS 0.000023749 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000201133 RMS 0.000025634 Search for a local minimum. Step number 26 out of a maximum of 406 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 19 20 21 22 23 24 25 26 DE= 3.36D-06 DEPred=-3.61D-06 R=-9.33D-01 Trust test=-9.33D-01 RLast= 3.33D-02 DXMaxT set to 1.86D-01 ITU= -1 -1 1 0 1 0 1 -1 1 -1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.00439 0.00872 0.01302 0.01886 0.02304 Eigenvalues --- 0.02580 0.02598 0.02618 0.02633 0.02655 Eigenvalues --- 0.02668 0.02680 0.02701 0.02704 0.02719 Eigenvalues --- 0.02732 0.02747 0.02749 0.02755 0.02763 Eigenvalues --- 0.02774 0.02779 0.02783 0.02789 0.02792 Eigenvalues --- 0.02794 0.02799 0.02803 0.02805 0.02810 Eigenvalues --- 0.02816 0.02821 0.02823 0.02831 0.02835 Eigenvalues --- 0.02837 0.02841 0.02844 0.02847 0.02851 Eigenvalues --- 0.02859 0.02859 0.02860 0.02862 0.02863 Eigenvalues --- 0.02864 0.02866 0.02866 0.02867 0.02868 Eigenvalues --- 0.02869 0.02872 0.02873 0.02874 0.02875 Eigenvalues --- 0.02878 0.02880 0.02882 0.02885 0.02888 Eigenvalues --- 0.02889 0.02891 0.02896 0.02910 0.02930 Eigenvalues --- 0.02986 0.03078 0.03106 0.03390 0.14590 Eigenvalues --- 0.15751 0.15943 0.15951 0.15984 0.15996 Eigenvalues --- 0.15997 0.15998 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16001 Eigenvalues --- 0.16001 0.16002 0.16005 0.16006 0.16008 Eigenvalues --- 0.16013 0.16021 0.16024 0.16074 0.20876 Eigenvalues --- 0.21444 0.21970 0.21983 0.21994 0.21999 Eigenvalues --- 0.21999 0.22000 0.22000 0.22004 0.22006 Eigenvalues --- 0.22029 0.22069 0.22212 0.23432 0.23476 Eigenvalues --- 0.23479 0.23513 0.23594 0.23709 0.24613 Eigenvalues --- 0.24834 0.24958 0.24979 0.24995 0.25103 Eigenvalues --- 0.25147 0.25311 0.25539 0.26360 0.32864 Eigenvalues --- 0.33123 0.33157 0.33165 0.33177 0.33207 Eigenvalues --- 0.33220 0.33230 0.33243 0.33256 0.33261 Eigenvalues --- 0.33264 0.33267 0.33272 0.33275 0.33278 Eigenvalues --- 0.33280 0.33286 0.33289 0.33296 0.33298 Eigenvalues --- 0.33327 0.33338 0.33355 0.33368 0.33451 Eigenvalues --- 0.33489 0.33688 0.33758 0.34642 0.37231 Eigenvalues --- 0.38353 0.42343 0.45346 0.48947 0.49565 Eigenvalues --- 0.49644 0.49963 0.50073 0.50115 0.50138 Eigenvalues --- 0.50214 0.50242 0.50321 0.50344 0.50424 Eigenvalues --- 0.50508 0.50581 0.51462 0.52195 0.53002 Eigenvalues --- 0.53529 0.54107 0.54289 0.54757 0.55072 Eigenvalues --- 0.55325 0.55417 0.55477 0.55524 0.55828 Eigenvalues --- 0.56209 0.56244 0.56315 0.56327 0.56412 Eigenvalues --- 0.56478 0.56565 0.56682 0.56721 0.56741 Eigenvalues --- 0.56778 0.56834 0.56896 0.56973 0.57165 Eigenvalues --- 0.57227 0.57238 0.57901 0.59386 0.62286 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-2.20357487D-06. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. RFO-DIIS uses 8 points instead of 10 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.31540 0.68460 0.00000 0.00000 0.00000 En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00638173 RMS(Int)= 0.00000743 Iteration 2 RMS(Cart)= 0.00001321 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66926 0.00003 0.00015 0.00000 0.00015 2.66940 R2 2.66944 0.00011 -0.00016 0.00000 -0.00016 2.66928 R3 2.83577 -0.00001 0.00011 0.00000 0.00011 2.83588 R4 2.66925 0.00003 0.00011 0.00000 0.00011 2.66936 R5 2.83568 0.00003 -0.00002 0.00000 -0.00002 2.83566 R6 2.66954 -0.00010 -0.00010 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-0.00487 0.00001 0.00004 0.00000 0.00004 -0.00483 D118 3.13310 -0.00000 0.00002 0.00000 0.00002 3.13312 D119 3.13905 0.00001 0.00016 0.00000 0.00016 3.13921 D120 -0.00616 -0.00000 0.00014 0.00000 0.00014 -0.00602 D121 -3.13903 -0.00000 0.00039 0.00000 0.00039 -3.13864 D122 0.00643 0.00000 -0.00013 0.00000 -0.00013 0.00630 D123 0.00254 -0.00001 -0.00002 0.00000 -0.00002 0.00252 D124 -3.13519 -0.00000 -0.00054 0.00000 -0.00054 -3.13573 D125 -3.13940 0.00000 -0.00036 0.00000 -0.00036 -3.13976 D126 0.00604 0.00000 -0.00049 0.00000 -0.00049 0.00555 D127 0.00221 0.00001 0.00006 0.00000 0.00006 0.00227 D128 -3.13553 0.00001 -0.00007 0.00000 -0.00007 -3.13560 D129 -0.00474 -0.00000 -0.00009 0.00000 -0.00009 -0.00482 D130 3.13913 0.00000 -0.00009 0.00000 -0.00009 3.13904 D131 3.13298 -0.00000 0.00043 0.00000 0.00043 3.13341 D132 -0.00634 0.00000 0.00043 0.00000 0.00043 -0.00591 D133 0.00214 0.00001 0.00016 0.00000 0.00016 0.00230 D134 -3.13931 0.00000 0.00009 0.00000 0.00009 -3.13922 D135 3.14145 0.00000 0.00016 0.00000 0.00016 -3.14158 D136 -0.00000 -0.00000 0.00009 0.00000 0.00009 0.00009 D137 0.00258 -0.00001 -0.00013 0.00000 -0.00013 0.00245 D138 -3.14145 -0.00001 -0.00007 0.00000 -0.00007 -3.14153 D139 -3.13916 -0.00000 -0.00005 0.00000 -0.00005 -3.13921 D140 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 D141 -0.00479 -0.00000 0.00002 0.00000 0.00002 -0.00477 D142 3.13293 -0.00000 0.00015 0.00000 0.00015 3.13308 D143 3.13923 -0.00000 -0.00004 0.00000 -0.00004 3.13919 D144 -0.00623 -0.00000 0.00010 0.00000 0.00010 -0.00613 D145 -3.13929 -0.00000 0.00069 0.00000 0.00069 -3.13860 D146 0.00636 -0.00001 0.00016 0.00000 0.00016 0.00651 D147 0.00267 -0.00001 0.00009 0.00000 0.00009 0.00275 D148 -3.13487 -0.00001 -0.00045 0.00000 -0.00045 -3.13532 D149 -3.13905 -0.00000 -0.00070 0.00000 -0.00070 -3.13974 D150 0.00633 0.00000 -0.00062 0.00000 -0.00062 0.00571 D151 0.00218 0.00001 -0.00009 0.00000 -0.00009 0.00209 D152 -3.13563 0.00001 -0.00002 0.00000 -0.00002 -3.13565 D153 -0.00494 0.00001 -0.00001 0.00000 -0.00001 -0.00495 D154 3.13917 0.00000 -0.00015 0.00000 -0.00015 3.13902 D155 3.13258 0.00001 0.00052 0.00000 0.00052 3.13310 D156 -0.00650 0.00001 0.00039 0.00000 0.00039 -0.00611 D157 0.00231 -0.00000 -0.00005 0.00000 -0.00005 0.00226 D158 -3.13939 0.00000 0.00010 0.00000 0.00010 -3.13929 D159 3.14138 0.00001 0.00008 0.00000 0.00008 3.14146 D160 -0.00032 0.00001 0.00023 0.00000 0.00023 -0.00009 D161 0.00250 -0.00000 0.00004 0.00000 0.00004 0.00254 D162 -3.14152 -0.00000 0.00010 0.00000 0.00010 -3.14142 D163 -3.13898 -0.00000 -0.00011 0.00000 -0.00011 -3.13909 D164 0.00018 -0.00000 -0.00005 0.00000 -0.00005 0.00013 D165 -0.00478 -0.00000 0.00003 0.00000 0.00003 -0.00475 D166 3.13301 -0.00000 -0.00004 0.00000 -0.00004 3.13296 D167 3.13923 -0.00000 -0.00003 0.00000 -0.00003 3.13920 D168 -0.00617 -0.00000 -0.00010 0.00000 -0.00010 -0.00627 D169 -3.13942 0.00000 0.00037 0.00000 0.00037 -3.13905 D170 0.00565 0.00001 0.00053 0.00000 0.00053 0.00618 D171 0.00247 -0.00001 0.00002 0.00000 0.00002 0.00250 D172 -3.13564 -0.00000 0.00019 0.00000 0.00019 -3.13545 D173 -3.13895 -0.00000 -0.00044 0.00000 -0.00044 -3.13940 D174 0.00609 -0.00000 -0.00024 0.00000 -0.00024 0.00584 D175 0.00234 0.00001 -0.00010 0.00000 -0.00010 0.00224 D176 -3.13581 0.00001 0.00010 0.00000 0.00010 -3.13571 D177 -0.00486 0.00001 0.00008 0.00000 0.00008 -0.00477 D178 3.13906 0.00001 0.00017 0.00000 0.00017 3.13923 D179 3.13324 -0.00000 -0.00008 0.00000 -0.00008 3.13316 D180 -0.00603 -0.00000 0.00000 0.00000 0.00000 -0.00603 D181 0.00238 0.00000 -0.00012 0.00000 -0.00012 0.00226 D182 -3.13930 0.00000 0.00000 0.00000 0.00000 -3.13930 D183 -3.14154 0.00000 -0.00020 0.00000 -0.00020 3.14144 D184 -0.00004 0.00000 -0.00008 0.00000 -0.00008 -0.00012 D185 0.00239 -0.00000 0.00004 0.00000 0.00004 0.00243 D186 -3.14155 -0.00000 0.00002 0.00000 0.00002 -3.14153 D187 -3.13911 -0.00000 -0.00008 0.00000 -0.00008 -3.13919 D188 0.00013 -0.00000 -0.00010 0.00000 -0.00010 0.00003 D189 -0.00479 -0.00000 0.00007 0.00000 0.00007 -0.00472 D190 3.13334 -0.00001 -0.00013 0.00000 -0.00013 3.13321 D191 3.13915 -0.00000 0.00009 0.00000 0.00009 3.13923 D192 -0.00591 -0.00000 -0.00012 0.00000 -0.00012 -0.00602 Item Value Threshold Converged? Maximum Force 0.000201 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.026026 0.001800 NO RMS Displacement 0.006382 0.001200 NO Predicted change in Energy=-8.300434D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C42H30 Framework group C1[X(C42H30)] Deg. of freedom 210 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.403587 -0.159306 -0.000691 2 6 0 0.563860 -1.295201 0.000049 3 6 0 -0.839702 -1.135960 -0.000447 4 6 0 -1.403589 0.159219 -0.000277 5 6 0 -0.563838 1.295094 0.000428 6 6 0 0.839731 1.135794 -0.000627 7 6 0 1.731629 2.342554 -0.002031 8 6 0 1.795425 3.186290 -1.120393 9 6 0 2.626399 4.306460 -1.124450 10 6 0 3.405419 4.606612 -0.005925 11 6 0 3.348580 3.776390 1.114576 12 6 0 2.521276 2.653473 1.114391 13 1 0 2.488003 2.007286 1.986963 14 1 0 3.950916 4.000782 1.991144 15 1 0 4.051551 5.480521 -0.007436 16 1 0 2.662829 4.946225 -2.002464 17 1 0 1.185819 2.963089 -1.991377 18 6 0 -1.162628 2.671065 0.003253 19 6 0 -1.862598 3.152361 -1.112549 20 6 0 -2.417326 4.432056 -1.111162 21 6 0 -2.286556 5.252639 0.010260 22 6 0 -1.594473 4.784262 1.128165 23 6 0 -1.035625 3.506362 1.122569 24 1 0 -0.491633 3.151177 1.993164 25 1 0 -1.486519 5.414901 2.006901 26 1 0 -2.720434 6.249107 0.012957 27 1 0 -2.954177 4.786714 -1.987256 28 1 0 -1.975148 2.516172 -1.985831 29 6 0 -2.894652 0.328277 -0.001627 30 6 0 -3.558719 0.855918 1.115187 31 6 0 -4.944849 1.010803 1.115560 32 6 0 -5.692342 0.645480 -0.005096 33 6 0 -5.042904 0.121740 -1.124019 34 6 0 -3.657280 -0.037635 -1.120181 35 1 0 -3.159210 -0.453242 -1.991512 36 1 0 -5.615184 -0.166152 -2.002168 37 1 0 -6.772253 0.767931 -0.006415 38 1 0 -5.440331 1.419689 1.992399 39 1 0 -2.982463 1.149727 1.987906 40 6 0 -1.731648 -2.342630 -0.001639 41 6 0 -1.793781 -3.188036 -1.118850 42 6 0 -2.625035 -4.308014 -1.122652 43 6 0 -3.406089 -4.606288 -0.005049 44 6 0 -3.350993 -3.774360 1.114285 45 6 0 -2.523347 -2.651718 1.113894 46 1 0 -2.491462 -2.004248 1.985559 47 1 0 -3.954955 -3.997245 1.990120 48 1 0 -4.052433 -5.480040 -0.006361 49 1 0 -2.660154 -4.949040 -1.999801 50 1 0 -1.182905 -2.966222 -1.989296 51 6 0 1.162805 -2.671047 0.002583 52 6 0 1.033804 -3.507357 1.120942 53 6 0 1.592871 -4.785139 1.126479 54 6 0 2.287111 -5.252419 0.009427 55 6 0 2.419753 -4.430876 -1.111072 56 6 0 1.864835 -3.151252 -1.112369 57 1 0 1.978859 -2.514256 -1.984889 58 1 0 2.958234 -4.784725 -1.986493 59 1 0 2.721223 -6.248785 0.012101 60 1 0 1.483427 -5.416579 2.004453 61 1 0 0.487991 -3.153025 1.990745 62 6 0 2.894718 -0.328350 -0.001273 63 6 0 3.658313 0.038162 -1.118955 64 6 0 5.043933 -0.121328 -1.121694 65 6 0 5.692367 -0.645846 -0.002559 66 6 0 4.943892 -1.011725 1.117264 67 6 0 3.557784 -0.856643 1.115838 68 1 0 2.980781 -1.150804 1.987941 69 1 0 5.438580 -1.421174 1.994288 70 1 0 6.772260 -0.768465 -0.003066 71 1 0 5.616990 0.167053 -1.999177 72 1 0 3.161083 0.454351 -1.990489 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0970970 0.0970830 0.0532080 Standard basis: 6-31G(d) (6D, 7F) There are 690 symmetry adapted cartesian basis functions of A symmetry. There are 690 symmetry adapted basis functions of A symmetry. 690 basis functions, 1296 primitive gaussians, 690 cartesian basis functions 141 alpha electrons 141 beta electrons nuclear repulsion energy 4601.9546576078 Hartrees. NAtoms= 72 NActive= 72 NUniq= 72 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 690 RedAO= T EigKep= 1.37D-04 NBF= 690 NBsUse= 690 1.00D-06 EigRej= -1.00D+00 NBFU= 690 Initial guess from the checkpoint file: "/scratch/webmo-5066/610743/Gau-11051.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.892125 0.000204 0.000117 -0.451788 Ang= 53.72 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1618.55040931 A.U. after 10 cycles NFock= 10 Conv=0.48D-08 -V/T= 2.0099 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000046088 -0.000001192 -0.000004155 2 6 -0.000009637 -0.000000035 -0.000021064 3 6 -0.000010534 -0.000008160 -0.000042085 4 6 -0.000012345 -0.000001592 -0.000013217 5 6 -0.000004426 0.000009931 0.000016413 6 6 0.000054474 -0.000020571 0.000023144 7 6 -0.000001250 0.000008959 -0.000026356 8 6 0.000021003 -0.000005426 0.000014448 9 6 0.000001311 -0.000004976 -0.000003601 10 6 0.000009451 -0.000000614 -0.000002301 11 6 -0.000001399 -0.000008129 0.000011188 12 6 -0.000013749 -0.000004346 0.000001252 13 1 -0.000006900 0.000007844 0.000005822 14 1 -0.000003568 -0.000001433 -0.000001795 15 1 0.000001338 -0.000000544 -0.000001791 16 1 -0.000000111 0.000001870 -0.000002782 17 1 -0.000005249 0.000004148 -0.000000464 18 6 -0.000008014 0.000012851 0.000001375 19 6 0.000004127 0.000002661 0.000034260 20 6 -0.000000382 0.000001075 -0.000009533 21 6 -0.000008615 -0.000005470 -0.000000442 22 6 -0.000009943 0.000015537 0.000000932 23 6 0.000018812 0.000007224 -0.000015025 24 1 -0.000004724 -0.000011835 0.000002573 25 1 0.000002702 -0.000002927 -0.000001114 26 1 0.000001361 -0.000001214 0.000000397 27 1 0.000003012 0.000002149 0.000000453 28 1 -0.000005286 0.000002387 0.000005624 29 6 -0.000006766 -0.000011841 -0.000013382 30 6 0.000007559 -0.000002061 -0.000017486 31 6 0.000007362 0.000010043 0.000000161 32 6 -0.000009543 -0.000000770 -0.000004694 33 6 -0.000009747 -0.000005261 0.000003209 34 6 0.000002159 0.000002474 0.000006947 35 1 0.000004247 0.000008617 0.000000458 36 1 0.000003702 0.000002415 0.000001435 37 1 0.000001764 0.000000675 0.000000787 38 1 0.000000244 -0.000002649 0.000000578 39 1 -0.000003526 -0.000002169 -0.000002419 40 6 0.000026874 0.000018227 0.000047531 41 6 0.000007244 0.000008289 -0.000003540 42 6 0.000001572 -0.000005269 -0.000005132 43 6 -0.000012061 -0.000004102 -0.000003514 44 6 -0.000010317 -0.000012571 0.000006850 45 6 0.000002857 0.000006667 -0.000011365 46 1 0.000003121 0.000006745 -0.000006325 47 1 0.000002208 -0.000001938 0.000001498 48 1 0.000001286 0.000000490 0.000001891 49 1 -0.000000449 0.000001690 0.000000892 50 1 -0.000004550 -0.000009585 -0.000005226 51 6 0.000019951 -0.000022679 0.000024070 52 6 -0.000025695 0.000016951 0.000004561 53 6 0.000000895 0.000022568 -0.000004472 54 6 0.000010214 -0.000012048 0.000001720 55 6 0.000003728 0.000001574 0.000007704 56 6 -0.000012163 0.000010754 -0.000033740 57 1 -0.000002570 -0.000005890 0.000006042 58 1 -0.000001904 0.000002534 -0.000002711 59 1 0.000000047 0.000001394 0.000001722 60 1 -0.000001159 -0.000003383 0.000001663 61 1 -0.000008341 -0.000012937 -0.000001310 62 6 0.000044927 -0.000022668 0.000032627 63 6 0.000000287 0.000005048 -0.000015111 64 6 0.000007893 -0.000004093 0.000002061 65 6 0.000009008 -0.000002173 0.000006479 66 6 -0.000001446 0.000006367 -0.000003328 67 6 -0.000018538 0.000006044 -0.000003927 68 1 0.000003263 0.000001299 0.000006127 69 1 -0.000001761 -0.000002392 -0.000001103 70 1 -0.000001315 -0.000000537 -0.000002294 71 1 -0.000002987 0.000002418 -0.000001046 72 1 -0.000002944 0.000005559 0.000002956 ------------------------------------------------------------------- Cartesian Forces: Max 0.000054474 RMS 0.000011754 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000072108 RMS 0.000011789 Search for a local minimum. Step number 27 out of a maximum of 406 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 19 20 21 22 23 24 25 26 27 DE= -1.03D-05 DEPred=-8.30D-07 R= 1.25D+01 TightC=F SS= 1.41D+00 RLast= 2.28D-02 DXNew= 3.1277D-01 6.8443D-02 Trust test= 1.25D+01 RLast= 2.28D-02 DXMaxT set to 1.86D-01 ITU= 1 -1 -1 1 0 1 0 1 -1 1 -1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 0 1 0 Eigenvalues --- 0.00372 0.01001 0.01351 0.01967 0.02254 Eigenvalues --- 0.02553 0.02581 0.02612 0.02627 0.02646 Eigenvalues --- 0.02663 0.02666 0.02681 0.02702 0.02711 Eigenvalues --- 0.02722 0.02739 0.02751 0.02752 0.02764 Eigenvalues --- 0.02773 0.02778 0.02780 0.02786 0.02794 Eigenvalues --- 0.02796 0.02798 0.02803 0.02805 0.02809 Eigenvalues --- 0.02816 0.02819 0.02824 0.02832 0.02833 Eigenvalues --- 0.02836 0.02838 0.02843 0.02844 0.02855 Eigenvalues --- 0.02859 0.02859 0.02860 0.02862 0.02863 Eigenvalues --- 0.02864 0.02866 0.02867 0.02867 0.02869 Eigenvalues --- 0.02870 0.02872 0.02873 0.02875 0.02876 Eigenvalues --- 0.02878 0.02879 0.02882 0.02886 0.02888 Eigenvalues --- 0.02889 0.02891 0.02901 0.02916 0.02930 Eigenvalues --- 0.02978 0.03052 0.03209 0.03615 0.14597 Eigenvalues --- 0.15735 0.15938 0.15954 0.15982 0.15995 Eigenvalues --- 0.15997 0.15998 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16001 0.16002 0.16005 0.16008 0.16009 Eigenvalues --- 0.16013 0.16019 0.16025 0.16122 0.20842 Eigenvalues --- 0.21468 0.21967 0.21987 0.21994 0.21999 Eigenvalues --- 0.21999 0.22000 0.22000 0.22005 0.22023 Eigenvalues --- 0.22026 0.22083 0.22192 0.23460 0.23478 Eigenvalues --- 0.23483 0.23522 0.23587 0.23824 0.24535 Eigenvalues --- 0.24760 0.24954 0.24977 0.24992 0.25133 Eigenvalues --- 0.25174 0.25230 0.25694 0.26850 0.32920 Eigenvalues --- 0.33123 0.33157 0.33165 0.33177 0.33206 Eigenvalues --- 0.33220 0.33231 0.33243 0.33256 0.33261 Eigenvalues --- 0.33264 0.33267 0.33272 0.33275 0.33279 Eigenvalues --- 0.33280 0.33286 0.33289 0.33296 0.33300 Eigenvalues --- 0.33327 0.33338 0.33355 0.33373 0.33451 Eigenvalues --- 0.33496 0.33704 0.33765 0.34697 0.38017 Eigenvalues --- 0.38492 0.42460 0.45342 0.49059 0.49510 Eigenvalues --- 0.49701 0.49943 0.50058 0.50114 0.50135 Eigenvalues --- 0.50217 0.50249 0.50321 0.50353 0.50418 Eigenvalues --- 0.50544 0.50878 0.51486 0.52136 0.52978 Eigenvalues --- 0.53421 0.54092 0.54324 0.54823 0.55093 Eigenvalues --- 0.55301 0.55428 0.55482 0.55666 0.55827 Eigenvalues --- 0.56211 0.56263 0.56314 0.56334 0.56425 Eigenvalues --- 0.56479 0.56570 0.56684 0.56723 0.56736 Eigenvalues --- 0.56776 0.56821 0.56893 0.56981 0.57168 Eigenvalues --- 0.57230 0.57233 0.57883 0.59600 0.62924 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-2.36750380D-06. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. RFO-DIIS uses 8 points instead of 10 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations DidBck=T Rises=T RFO-DIIS coefs: 0.44606 0.24214 -0.29369 0.73744 -0.01935 RFO-DIIS coefs: -0.34001 0.51342 -0.28601 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00353941 RMS(Int)= 0.00000365 Iteration 2 RMS(Cart)= 0.00000605 RMS(Int)= 0.00000021 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66940 -0.00001 0.00008 -0.00002 0.00006 2.66946 R2 2.66928 0.00002 0.00011 0.00004 0.00014 2.66942 R3 2.83588 -0.00004 0.00002 -0.00010 -0.00009 2.83579 R4 2.66936 0.00001 0.00004 0.00001 0.00005 2.66941 R5 2.83566 0.00002 -0.00000 0.00006 0.00006 2.83572 R6 2.66944 -0.00000 0.00001 0.00001 0.00002 2.66946 R7 2.83561 0.00003 -0.00001 0.00010 0.00010 2.83571 R8 2.66940 -0.00006 -0.00004 0.00003 -0.00001 2.66939 R9 2.83576 -0.00001 -0.00002 0.00002 -0.00000 2.83575 R10 2.66939 -0.00004 0.00007 -0.00003 0.00004 2.66943 R11 2.83575 -0.00002 -0.00004 0.00002 -0.00002 2.83574 R12 2.83569 0.00001 -0.00001 0.00003 0.00002 2.83571 R13 2.65013 -0.00001 0.00006 -0.00002 0.00004 2.65017 R14 2.65008 0.00000 0.00001 0.00004 0.00005 2.65012 R15 2.63569 0.00001 -0.00001 0.00001 -0.00000 2.63568 R16 2.05281 0.00000 -0.00003 0.00002 -0.00002 2.05280 R17 2.63755 0.00001 0.00000 0.00001 0.00001 2.63756 R18 2.05410 0.00000 0.00001 -0.00000 0.00001 2.05411 R19 2.63752 0.00001 -0.00000 0.00002 0.00002 2.63754 R20 2.05382 0.00000 0.00001 -0.00000 0.00001 2.05382 R21 2.63573 -0.00001 -0.00000 -0.00002 -0.00002 2.63570 R22 2.05410 0.00000 0.00001 -0.00000 0.00001 2.05411 R23 2.05281 0.00000 -0.00001 -0.00002 -0.00002 2.05278 R24 2.65008 -0.00000 0.00000 0.00003 0.00003 2.65011 R25 2.65015 0.00000 0.00003 -0.00001 0.00002 2.65017 R26 2.63571 0.00000 0.00000 -0.00001 -0.00001 2.63570 R27 2.05279 0.00001 -0.00001 0.00001 0.00000 2.05279 R28 2.63754 0.00000 0.00001 0.00001 0.00001 2.63755 R29 2.05410 0.00000 0.00001 -0.00000 0.00001 2.05411 R30 2.63755 -0.00001 0.00001 -0.00001 -0.00001 2.63755 R31 2.05382 0.00000 0.00001 -0.00000 0.00001 2.05382 R32 2.63572 -0.00001 -0.00001 -0.00001 -0.00002 2.63571 R33 2.05410 0.00000 0.00001 -0.00000 0.00001 2.05411 R34 2.05278 0.00001 -0.00002 0.00003 0.00001 2.05280 R35 2.65011 0.00000 0.00003 -0.00001 0.00001 2.65012 R36 2.65011 0.00001 0.00003 -0.00001 0.00001 2.65012 R37 2.63571 0.00000 -0.00001 0.00001 0.00000 2.63571 R38 2.05280 0.00000 0.00000 -0.00000 -0.00000 2.05280 R39 2.63756 -0.00001 0.00001 -0.00001 -0.00000 2.63756 R40 2.05410 0.00000 0.00001 -0.00000 0.00001 2.05411 R41 2.63755 -0.00000 -0.00001 0.00001 0.00001 2.63755 R42 2.05382 0.00000 0.00001 0.00000 0.00001 2.05382 R43 2.63572 -0.00001 -0.00000 -0.00001 -0.00001 2.63571 R44 2.05410 0.00000 0.00001 0.00000 0.00001 2.05411 R45 2.05279 0.00000 0.00000 0.00000 0.00000 2.05279 R46 2.65016 -0.00001 0.00000 -0.00001 -0.00000 2.65016 R47 2.65016 -0.00001 0.00002 -0.00001 0.00001 2.65016 R48 2.63571 -0.00000 -0.00000 0.00000 -0.00000 2.63571 R49 2.05281 -0.00000 -0.00000 -0.00000 -0.00001 2.05280 R50 2.63754 0.00001 -0.00000 0.00000 0.00000 2.63754 R51 2.05410 0.00000 0.00001 0.00000 0.00001 2.05411 R52 2.63754 0.00000 0.00000 0.00001 0.00001 2.63755 R53 2.05382 0.00000 0.00001 -0.00000 0.00001 2.05382 R54 2.63569 -0.00000 -0.00001 0.00000 -0.00001 2.63569 R55 2.05410 0.00000 0.00001 -0.00000 0.00001 2.05411 R56 2.05280 -0.00000 -0.00001 0.00001 -0.00000 2.05280 R57 2.65019 0.00001 0.00004 -0.00003 0.00001 2.65020 R58 2.65004 0.00002 -0.00001 0.00008 0.00007 2.65011 R59 2.63569 -0.00000 -0.00001 0.00001 -0.00000 2.63568 R60 2.05279 0.00001 -0.00001 0.00001 0.00000 2.05279 R61 2.63759 -0.00002 0.00001 -0.00004 -0.00003 2.63756 R62 2.05410 0.00000 0.00001 0.00000 0.00001 2.05411 R63 2.63754 -0.00000 -0.00002 0.00002 -0.00000 2.63754 R64 2.05382 0.00000 0.00001 -0.00000 0.00001 2.05382 R65 2.63573 -0.00000 0.00002 -0.00003 -0.00001 2.63572 R66 2.05410 0.00000 0.00000 0.00000 0.00001 2.05411 R67 2.05282 -0.00001 -0.00004 0.00001 -0.00003 2.05279 R68 2.65008 0.00001 0.00003 0.00000 0.00003 2.65012 R69 2.65013 0.00000 0.00004 -0.00002 0.00002 2.65015 R70 2.63574 -0.00001 -0.00000 -0.00002 -0.00002 2.63571 R71 2.05279 0.00000 -0.00001 0.00000 -0.00001 2.05278 R72 2.63754 -0.00000 -0.00000 0.00001 0.00001 2.63755 R73 2.05410 0.00000 0.00001 -0.00000 0.00001 2.05411 R74 2.63756 -0.00001 0.00000 -0.00000 0.00000 2.63756 R75 2.05381 0.00000 0.00001 -0.00000 0.00001 2.05382 R76 2.63571 -0.00000 -0.00001 -0.00000 -0.00001 2.63570 R77 2.05410 0.00000 0.00001 -0.00000 0.00001 2.05411 R78 2.05279 0.00000 -0.00002 0.00002 -0.00000 2.05279 A1 2.09437 -0.00000 0.00000 -0.00002 -0.00001 2.09436 A2 2.09451 -0.00000 -0.00001 -0.00002 -0.00003 2.09448 A3 2.09431 0.00001 0.00001 0.00003 0.00004 2.09435 A4 2.09442 -0.00002 0.00000 -0.00003 -0.00003 2.09439 A5 2.09441 0.00000 0.00013 -0.00007 0.00006 2.09447 A6 2.09436 0.00001 -0.00013 0.00010 -0.00003 2.09433 A7 2.09439 0.00000 -0.00002 0.00006 0.00003 2.09443 A8 2.09436 0.00000 0.00009 -0.00009 -0.00001 2.09436 A9 2.09443 -0.00001 -0.00006 0.00003 -0.00003 2.09440 A10 2.09435 0.00001 0.00005 -0.00003 0.00002 2.09437 A11 2.09432 0.00005 0.00007 0.00000 0.00007 2.09439 A12 2.09451 -0.00005 -0.00012 0.00003 -0.00009 2.09442 A13 2.09440 0.00001 0.00002 -0.00003 -0.00001 2.09439 A14 2.09452 -0.00002 -0.00021 0.00011 -0.00010 2.09442 A15 2.09427 0.00001 0.00019 -0.00008 0.00011 2.09438 A16 2.09444 0.00000 -0.00005 0.00005 0.00000 2.09444 A17 2.09449 0.00001 -0.00001 0.00002 0.00002 2.09450 A18 2.09426 -0.00001 0.00006 -0.00008 -0.00002 2.09424 A19 2.10787 0.00003 0.00009 0.00004 0.00013 2.10800 A20 2.10858 -0.00004 -0.00003 -0.00008 -0.00011 2.10847 A21 2.06674 0.00001 -0.00006 0.00004 -0.00002 2.06672 A22 2.10903 -0.00001 0.00002 -0.00004 -0.00002 2.10902 A23 2.08318 0.00001 0.00002 0.00003 0.00005 2.08322 A24 2.09097 0.00001 -0.00005 0.00001 -0.00003 2.09094 A25 2.09777 0.00000 0.00000 0.00002 0.00002 2.09779 A26 2.08865 0.00000 0.00001 -0.00002 -0.00002 2.08864 A27 2.09676 -0.00000 -0.00001 0.00000 -0.00001 2.09675 A28 2.08601 0.00000 -0.00001 0.00000 -0.00000 2.08600 A29 2.09859 -0.00000 0.00000 -0.00000 0.00000 2.09859 A30 2.09859 -0.00000 0.00000 -0.00000 0.00000 2.09859 A31 2.09780 -0.00001 -0.00000 -0.00001 -0.00001 2.09779 A32 2.09676 0.00000 -0.00000 0.00001 0.00001 2.09676 A33 2.08862 0.00000 0.00000 0.00001 0.00001 2.08863 A34 2.10900 0.00000 0.00004 -0.00001 0.00003 2.10903 A35 2.08328 -0.00001 -0.00002 -0.00001 -0.00003 2.08324 A36 2.09090 0.00001 -0.00001 0.00002 0.00001 2.09091 A37 2.10874 -0.00005 -0.00002 -0.00003 -0.00004 2.10869 A38 2.10774 0.00004 0.00002 0.00001 0.00004 2.10778 A39 2.06671 0.00001 -0.00001 0.00001 0.00001 2.06671 A40 2.10903 -0.00000 0.00001 -0.00001 -0.00000 2.10903 A41 2.08330 -0.00000 -0.00001 -0.00001 -0.00002 2.08328 A42 2.09085 0.00001 0.00000 0.00002 0.00002 2.09088 A43 2.09782 -0.00000 -0.00000 -0.00000 -0.00001 2.09781 A44 2.08862 0.00000 -0.00000 0.00001 0.00001 2.08863 A45 2.09674 0.00000 0.00000 -0.00001 -0.00000 2.09674 A46 2.08598 0.00000 0.00000 -0.00000 0.00000 2.08599 A47 2.09860 -0.00000 0.00000 -0.00000 0.00000 2.09860 A48 2.09860 -0.00000 -0.00001 0.00000 -0.00000 2.09860 A49 2.09778 0.00000 0.00000 0.00002 0.00002 2.09779 A50 2.09676 -0.00000 -0.00001 -0.00000 -0.00001 2.09676 A51 2.08864 -0.00000 0.00000 -0.00001 -0.00001 2.08863 A52 2.10904 -0.00001 -0.00000 -0.00002 -0.00002 2.10902 A53 2.08319 0.00001 -0.00000 0.00003 0.00003 2.08322 A54 2.09095 0.00000 0.00000 -0.00001 -0.00001 2.09094 A55 2.10852 -0.00001 -0.00007 -0.00003 -0.00010 2.10842 A56 2.10793 0.00001 0.00009 0.00001 0.00010 2.10803 A57 2.06674 0.00000 -0.00002 0.00002 0.00000 2.06674 A58 2.10900 -0.00000 0.00001 -0.00001 0.00000 2.10900 A59 2.08330 -0.00000 0.00002 -0.00005 -0.00004 2.08327 A60 2.09087 0.00000 -0.00002 0.00006 0.00004 2.09091 A61 2.09782 -0.00000 0.00000 -0.00001 -0.00001 2.09781 A62 2.08863 -0.00000 0.00000 -0.00001 -0.00000 2.08863 A63 2.09673 0.00000 -0.00001 0.00002 0.00001 2.09674 A64 2.08598 0.00001 0.00000 0.00000 0.00001 2.08599 A65 2.09859 -0.00000 -0.00000 0.00001 0.00000 2.09859 A66 2.09861 -0.00000 0.00000 -0.00001 -0.00001 2.09860 A67 2.09778 0.00000 -0.00000 0.00001 0.00001 2.09779 A68 2.09678 -0.00000 -0.00001 -0.00001 -0.00001 2.09677 A69 2.08862 0.00000 0.00001 -0.00000 0.00000 2.08863 A70 2.10904 -0.00000 0.00001 -0.00002 -0.00001 2.10903 A71 2.08319 0.00001 0.00003 -0.00000 0.00003 2.08322 A72 2.09095 -0.00001 -0.00004 0.00002 -0.00002 2.09093 A73 2.10800 0.00001 0.00007 -0.00002 0.00005 2.10805 A74 2.10851 -0.00003 -0.00004 -0.00001 -0.00005 2.10845 A75 2.06668 0.00001 -0.00003 0.00003 0.00001 2.06669 A76 2.10905 -0.00001 0.00001 -0.00002 -0.00001 2.10904 A77 2.08327 -0.00000 0.00002 -0.00002 -0.00001 2.08326 A78 2.09085 0.00001 -0.00002 0.00004 0.00002 2.09087 A79 2.09779 0.00000 0.00001 -0.00001 0.00000 2.09779 A80 2.08863 -0.00000 0.00000 0.00000 0.00000 2.08863 A81 2.09676 -0.00000 -0.00001 0.00001 -0.00000 2.09676 A82 2.08598 0.00000 0.00000 0.00001 0.00001 2.08599 A83 2.09860 -0.00000 -0.00000 0.00000 -0.00000 2.09860 A84 2.09860 -0.00000 0.00000 -0.00001 -0.00001 2.09859 A85 2.09783 -0.00001 -0.00002 -0.00000 -0.00002 2.09781 A86 2.09675 0.00001 0.00000 0.00000 0.00000 2.09675 A87 2.08861 0.00001 0.00002 0.00000 0.00002 2.08863 A88 2.10903 0.00000 0.00003 -0.00002 0.00001 2.10903 A89 2.08328 -0.00001 -0.00002 -0.00001 -0.00003 2.08325 A90 2.09087 0.00001 -0.00001 0.00003 0.00002 2.09089 A91 2.10761 0.00007 -0.00000 0.00027 0.00026 2.10788 A92 2.10883 -0.00006 0.00004 -0.00023 -0.00019 2.10863 A93 2.06675 -0.00001 -0.00004 -0.00003 -0.00007 2.06668 A94 2.10903 -0.00000 0.00003 0.00000 0.00003 2.10906 A95 2.08315 0.00001 -0.00002 0.00008 0.00006 2.08321 A96 2.09100 -0.00001 -0.00001 -0.00008 -0.00009 2.09092 A97 2.09776 0.00001 -0.00001 0.00004 0.00003 2.09778 A98 2.08868 -0.00001 0.00004 -0.00007 -0.00002 2.08866 A99 2.09674 -0.00000 -0.00003 0.00003 -0.00000 2.09674 A100 2.08600 0.00000 0.00000 -0.00003 -0.00002 2.08598 A101 2.09859 -0.00000 -0.00002 0.00003 0.00001 2.09859 A102 2.09860 -0.00000 0.00002 -0.00000 0.00002 2.09861 A103 2.09782 -0.00000 -0.00000 0.00001 0.00001 2.09782 A104 2.09673 0.00000 -0.00000 0.00001 0.00000 2.09674 A105 2.08864 -0.00000 0.00001 -0.00002 -0.00001 2.08863 A106 2.10900 0.00001 0.00002 0.00001 0.00003 2.10903 A107 2.08328 -0.00000 0.00001 -0.00001 0.00000 2.08328 A108 2.09090 -0.00000 -0.00003 -0.00000 -0.00003 2.09086 A109 2.10820 -0.00002 -0.00011 -0.00007 -0.00018 2.10802 A110 2.10823 0.00002 0.00016 0.00005 0.00021 2.10843 A111 2.06676 -0.00000 -0.00005 0.00002 -0.00002 2.06673 A112 2.10902 -0.00000 0.00002 -0.00001 0.00001 2.10904 A113 2.08326 0.00000 0.00000 -0.00003 -0.00003 2.08324 A114 2.09089 -0.00000 -0.00002 0.00003 0.00001 2.09091 A115 2.09779 0.00000 0.00001 -0.00001 -0.00000 2.09779 A116 2.08862 0.00000 0.00000 -0.00001 -0.00000 2.08862 A117 2.09678 -0.00000 -0.00001 0.00001 0.00000 2.09678 A118 2.08598 0.00000 -0.00001 0.00001 0.00000 2.08598 A119 2.09861 -0.00000 -0.00000 0.00000 0.00000 2.09861 A120 2.09859 -0.00000 0.00001 -0.00001 -0.00000 2.09859 A121 2.09782 -0.00000 0.00001 -0.00001 0.00000 2.09782 A122 2.09674 -0.00000 -0.00001 0.00001 0.00000 2.09675 A123 2.08862 0.00000 -0.00000 -0.00000 -0.00001 2.08861 A124 2.10899 0.00000 0.00002 -0.00001 0.00001 2.10899 A125 2.08332 -0.00000 0.00005 -0.00008 -0.00003 2.08329 A126 2.09087 0.00000 -0.00007 0.00009 0.00002 2.09089 D1 0.00106 -0.00001 -0.00034 0.00034 -0.00000 0.00106 D2 -3.13959 -0.00002 -0.00065 0.00011 -0.00054 -3.14013 D3 -3.14074 -0.00000 0.00037 0.00025 0.00062 -3.14012 D4 0.00179 -0.00002 0.00006 0.00002 0.00008 0.00187 D5 0.00021 -0.00001 -0.00007 -0.00028 -0.00035 -0.00015 D6 -3.14112 -0.00001 -0.00004 -0.00036 -0.00040 -3.14152 D7 -3.14118 -0.00001 -0.00078 -0.00019 -0.00097 3.14104 D8 0.00068 -0.00001 -0.00075 -0.00027 -0.00102 -0.00034 D9 1.95417 0.00000 0.00289 -0.00018 0.00271 1.95689 D10 -1.18738 0.00001 0.00282 -0.00009 0.00274 -1.18464 D11 -1.18763 0.00001 0.00360 -0.00027 0.00333 -1.18430 D12 1.95401 0.00001 0.00353 -0.00018 0.00336 1.95736 D13 -0.00115 0.00002 0.00050 -0.00026 0.00023 -0.00092 D14 3.14007 0.00001 0.00047 -0.00027 0.00020 3.14027 D15 3.13950 0.00003 0.00081 -0.00004 0.00077 3.14028 D16 -0.00246 0.00003 0.00078 -0.00005 0.00074 -0.00172 D17 1.95496 0.00001 0.00170 -0.00007 0.00163 1.95659 D18 -1.18639 0.00001 0.00151 0.00005 0.00156 -1.18483 D19 -1.18569 -0.00000 0.00139 -0.00030 0.00109 -1.18460 D20 1.95615 -0.00001 0.00120 -0.00018 0.00102 1.95716 D21 -0.00003 -0.00001 -0.00024 0.00013 -0.00011 -0.00014 D22 3.14096 -0.00001 -0.00002 0.00026 0.00024 3.14120 D23 -3.14125 0.00000 -0.00022 0.00014 -0.00008 -3.14133 D24 -0.00026 -0.00001 0.00001 0.00027 0.00028 0.00001 D25 -1.18569 0.00001 0.00083 -0.00005 0.00079 -1.18490 D26 1.95635 0.00000 0.00076 -0.00011 0.00065 1.95700 D27 1.95553 0.00001 0.00081 -0.00006 0.00075 1.95628 D28 -1.18561 -0.00000 0.00073 -0.00012 0.00061 -1.18500 D29 0.00130 -0.00001 -0.00017 -0.00007 -0.00024 0.00106 D30 -3.13956 -0.00003 0.00020 -0.00020 -0.00001 -3.13957 D31 -3.13969 -0.00001 -0.00039 -0.00020 -0.00059 -3.14028 D32 0.00264 -0.00002 -0.00003 -0.00033 -0.00036 0.00228 D33 1.95388 0.00002 0.00188 0.00034 0.00222 1.95609 D34 -1.18783 0.00002 0.00185 0.00025 0.00210 -1.18573 D35 -1.18832 0.00002 0.00210 0.00047 0.00257 -1.18575 D36 1.95316 0.00001 0.00208 0.00038 0.00245 1.95561 D37 -0.00139 0.00002 0.00032 0.00015 0.00047 -0.00091 D38 3.13994 0.00002 0.00030 0.00023 0.00052 3.14046 D39 3.13947 0.00003 -0.00004 0.00028 0.00024 3.13971 D40 -0.00239 0.00004 -0.00007 0.00036 0.00029 -0.00210 D41 -1.18855 0.00002 0.00397 0.00001 0.00398 -1.18458 D42 1.95278 0.00003 0.00376 0.00025 0.00401 1.95678 D43 1.95377 0.00001 0.00433 -0.00012 0.00421 1.95798 D44 -1.18808 0.00001 0.00412 0.00012 0.00424 -1.18384 D45 1.95311 0.00003 0.00476 0.00002 0.00477 1.95788 D46 -1.18827 0.00002 0.00482 -0.00009 0.00473 -1.18354 D47 -1.18822 0.00003 0.00478 -0.00006 0.00472 -1.18349 D48 1.95359 0.00002 0.00485 -0.00017 0.00468 1.95827 D49 -3.13882 -0.00001 0.00004 -0.00013 -0.00009 -3.13891 D50 0.00643 -0.00001 -0.00003 -0.00011 -0.00015 0.00628 D51 0.00256 -0.00000 -0.00002 -0.00002 -0.00004 0.00252 D52 -3.13538 -0.00000 -0.00009 -0.00001 -0.00010 -3.13548 D53 -3.13949 0.00001 0.00006 0.00010 0.00016 -3.13933 D54 0.00572 0.00001 0.00002 0.00023 0.00025 0.00597 D55 0.00231 0.00000 0.00012 -0.00000 0.00012 0.00243 D56 -3.13566 0.00001 0.00008 0.00012 0.00020 -3.13545 D57 -0.00489 0.00000 -0.00007 -0.00001 -0.00009 -0.00497 D58 3.13909 0.00000 -0.00007 0.00002 -0.00005 3.13904 D59 3.13304 -0.00000 0.00000 -0.00003 -0.00003 3.13301 D60 -0.00618 -0.00000 0.00001 0.00001 0.00001 -0.00616 D61 0.00229 0.00000 0.00007 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-0.00007 -3.13941 D98 0.00591 -0.00000 0.00008 -0.00005 0.00004 0.00594 D99 0.00237 0.00000 0.00002 0.00002 0.00004 0.00241 D100 -3.13557 0.00000 0.00011 0.00004 0.00015 -3.13542 D101 -3.13904 0.00000 -0.00002 0.00008 0.00006 -3.13898 D102 0.00617 0.00000 0.00002 0.00008 0.00011 0.00628 D103 0.00244 -0.00000 -0.00005 -0.00001 -0.00006 0.00238 D104 -3.13553 -0.00000 -0.00000 -0.00000 -0.00001 -3.13554 D105 -0.00482 0.00000 0.00002 -0.00002 -0.00001 -0.00482 D106 3.13916 0.00000 0.00001 0.00002 0.00002 3.13919 D107 3.13311 -0.00000 -0.00007 -0.00004 -0.00012 3.13300 D108 -0.00609 -0.00000 -0.00008 -0.00001 -0.00009 -0.00618 D109 0.00241 -0.00000 -0.00003 0.00001 -0.00001 0.00240 D110 -3.13921 -0.00000 -0.00002 0.00002 0.00001 -3.13920 D111 -3.14158 -0.00000 -0.00001 -0.00003 -0.00004 3.14156 D112 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00004 D113 0.00237 -0.00000 -0.00000 0.00000 -0.00000 0.00236 D114 3.14150 0.00000 0.00002 -0.00001 0.00001 3.14152 D115 -3.13920 -0.00000 -0.00001 -0.00001 -0.00002 -3.13923 D116 -0.00007 0.00000 0.00002 -0.00002 -0.00001 -0.00007 D117 -0.00483 0.00000 0.00004 -0.00000 0.00004 -0.00479 D118 3.13312 0.00000 -0.00001 -0.00001 -0.00001 3.13311 D119 3.13921 0.00000 0.00002 0.00001 0.00002 3.13923 D120 -0.00602 0.00000 -0.00003 0.00000 -0.00003 -0.00605 D121 -3.13864 -0.00001 -0.00013 -0.00007 -0.00021 -3.13885 D122 0.00630 -0.00001 -0.00010 0.00013 0.00003 0.00633 D123 0.00252 -0.00000 -0.00006 -0.00001 -0.00008 0.00244 D124 -3.13573 0.00000 -0.00003 0.00019 0.00016 -3.13557 D125 -3.13976 0.00002 0.00016 0.00009 0.00025 -3.13951 D126 0.00555 0.00001 0.00015 0.00009 0.00024 0.00579 D127 0.00227 0.00001 0.00009 0.00003 0.00012 0.00239 D128 -3.13560 0.00000 0.00008 0.00002 0.00010 -3.13550 D129 -0.00482 -0.00000 -0.00000 -0.00003 -0.00003 -0.00485 D130 3.13904 0.00000 0.00003 0.00005 0.00008 3.13912 D131 3.13341 -0.00001 -0.00004 -0.00023 -0.00027 3.13314 D132 -0.00591 -0.00001 -0.00001 -0.00016 -0.00017 -0.00608 D133 0.00230 0.00000 0.00004 0.00005 0.00009 0.00239 D134 -3.13922 0.00000 0.00001 0.00002 0.00003 -3.13919 D135 -3.14158 0.00000 0.00001 -0.00003 -0.00002 3.14159 D136 0.00009 -0.00000 -0.00002 -0.00006 -0.00007 0.00001 D137 0.00245 -0.00000 -0.00002 -0.00003 -0.00005 0.00241 D138 -3.14153 -0.00000 -0.00003 -0.00003 -0.00006 -3.14159 D139 -3.13921 0.00000 0.00001 -0.00000 0.00001 -3.13920 D140 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 D141 -0.00477 -0.00000 -0.00005 -0.00001 -0.00006 -0.00483 D142 3.13308 0.00000 -0.00004 -0.00000 -0.00004 3.13304 D143 3.13919 -0.00000 -0.00003 -0.00001 -0.00004 3.13915 D144 -0.00613 0.00000 -0.00002 -0.00000 -0.00002 -0.00616 D145 -3.13860 -0.00001 -0.00019 -0.00004 -0.00023 -3.13883 D146 0.00651 -0.00001 -0.00007 -0.00016 -0.00023 0.00628 D147 0.00275 -0.00001 -0.00001 -0.00016 -0.00016 0.00259 D148 -3.13532 -0.00001 0.00012 -0.00028 -0.00016 -3.13548 D149 -3.13974 0.00001 0.00024 -0.00001 0.00023 -3.13951 D150 0.00571 0.00000 0.00023 -0.00013 0.00011 0.00581 D151 0.00209 0.00001 0.00005 0.00011 0.00016 0.00225 D152 -3.13565 0.00000 0.00005 -0.00001 0.00004 -3.13561 D153 -0.00495 0.00000 -0.00003 0.00010 0.00007 -0.00488 D154 3.13902 0.00000 0.00003 0.00002 0.00005 3.13907 D155 3.13310 0.00000 -0.00016 0.00023 0.00007 3.13317 D156 -0.00611 0.00000 -0.00010 0.00015 0.00005 -0.00606 D157 0.00226 0.00000 0.00003 -0.00000 0.00002 0.00229 D158 -3.13929 0.00000 0.00004 0.00000 0.00004 -3.13925 D159 3.14146 0.00000 -0.00003 0.00008 0.00005 3.14151 D160 -0.00009 0.00000 -0.00002 0.00009 0.00007 -0.00002 D161 0.00254 -0.00000 0.00002 -0.00004 -0.00002 0.00252 D162 -3.14142 -0.00000 -0.00000 -0.00004 -0.00005 -3.14147 D163 -3.13909 -0.00000 0.00001 -0.00005 -0.00004 -3.13913 D164 0.00013 -0.00000 -0.00001 -0.00005 -0.00006 0.00007 D165 -0.00475 -0.00000 -0.00006 -0.00001 -0.00007 -0.00482 D166 3.13296 0.00000 -0.00005 0.00011 0.00006 3.13302 D167 3.13920 -0.00000 -0.00004 -0.00001 -0.00005 3.13915 D168 -0.00627 0.00000 -0.00003 0.00011 0.00008 -0.00619 D169 -3.13905 0.00000 0.00006 -0.00014 -0.00008 -3.13913 D170 0.00618 -0.00000 0.00010 -0.00011 -0.00001 0.00618 D171 0.00250 -0.00000 0.00012 -0.00023 -0.00010 0.00240 D172 -3.13545 -0.00000 0.00017 -0.00020 -0.00003 -3.13548 D173 -3.13940 -0.00000 -0.00001 0.00014 0.00014 -3.13926 D174 0.00584 0.00000 -0.00002 0.00013 0.00011 0.00595 D175 0.00224 0.00000 -0.00007 0.00023 0.00016 0.00240 D176 -3.13571 0.00000 -0.00009 0.00022 0.00013 -3.13557 D177 -0.00477 0.00000 -0.00007 0.00005 -0.00002 -0.00479 D178 3.13923 -0.00000 -0.00007 0.00009 0.00002 3.13924 D179 3.13316 0.00000 -0.00011 0.00002 -0.00009 3.13307 D180 -0.00603 0.00000 -0.00011 0.00006 -0.00005 -0.00608 D181 0.00226 0.00000 -0.00004 0.00013 0.00008 0.00235 D182 -3.13930 0.00000 0.00000 0.00005 0.00005 -3.13925 D183 3.14144 0.00000 -0.00004 0.00009 0.00005 3.14149 D184 -0.00012 0.00000 0.00000 0.00001 0.00002 -0.00010 D185 0.00243 -0.00000 0.00010 -0.00012 -0.00002 0.00241 D186 -3.14153 -0.00000 0.00006 -0.00011 -0.00004 -3.14157 D187 -3.13919 0.00000 0.00005 -0.00005 0.00000 -3.13918 D188 0.00003 0.00000 0.00002 -0.00003 -0.00002 0.00002 D189 -0.00472 -0.00000 -0.00004 -0.00006 -0.00010 -0.00482 D190 3.13321 -0.00000 -0.00002 -0.00005 -0.00007 3.13313 D191 3.13923 -0.00000 -0.00000 -0.00008 -0.00008 3.13915 D192 -0.00602 -0.00000 0.00001 -0.00006 -0.00005 -0.00608 Item Value Threshold Converged? Maximum Force 0.000072 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.015705 0.001800 NO RMS Displacement 0.003540 0.001200 NO Predicted change in Energy=-7.070007D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C42H30 Framework group C1[X(C42H30)] Deg. of freedom 210 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.372865 0.333128 -0.000204 2 6 0 0.975014 -1.022306 0.000556 3 6 0 -0.397730 -1.355458 -0.000060 4 6 0 -1.372667 -0.333215 -0.000316 5 6 0 -0.974829 1.022182 0.000221 6 6 0 0.397925 1.355343 -0.000283 7 6 0 0.820341 2.795254 -0.001186 8 6 0 0.585434 3.611368 -1.117216 9 6 0 0.980391 4.949019 -1.120593 10 6 0 1.613135 5.496948 -0.003681 11 6 0 1.849993 4.695908 1.114477 12 6 0 1.459496 3.356934 1.113570 13 1 0 1.654266 2.737191 1.984204 14 1 0 2.342001 5.112296 1.989742 15 1 0 1.919182 6.539803 -0.004655 16 1 0 0.790976 5.563763 -1.996808 17 1 0 0.086283 3.193620 -1.986910 18 6 0 -2.010446 2.108144 0.002584 19 6 0 -2.836194 2.315916 -1.111701 20 6 0 -3.797219 3.326740 -1.110873 21 6 0 -3.953772 4.145599 0.008513 22 6 0 -3.139924 3.947199 1.124913 23 6 0 -2.175642 2.939488 1.119869 24 1 0 -1.540383 2.795762 1.989249 25 1 0 -3.253214 4.579122 2.002058 26 1 0 -4.703918 4.932039 0.010798 27 1 0 -4.425585 3.472469 -1.985779 28 1 0 -2.725312 1.677180 -1.983336 29 6 0 -2.830940 -0.687174 -0.001481 30 6 0 -3.636395 -0.417098 1.114307 31 6 0 -4.991294 -0.748150 1.114960 32 6 0 -5.567168 -1.351041 -0.004399 33 6 0 -4.776797 -1.622465 -1.122304 34 6 0 -3.420842 -1.295780 -1.118751 35 1 0 -2.809910 -1.517086 -1.989274 36 1 0 -5.214880 -2.091783 -1.999440 37 1 0 -6.623364 -1.607288 -0.005516 38 1 0 -5.597511 -0.532237 1.990989 39 1 0 -3.196616 0.059236 1.985934 40 6 0 -0.820316 -2.795319 -0.000974 41 6 0 -0.586948 -3.611088 -1.117572 42 6 0 -0.982146 -4.948680 -1.120950 43 6 0 -1.613727 -5.496863 -0.003518 44 6 0 -1.849137 -4.696149 1.115187 45 6 0 -1.458285 -3.357287 1.114342 46 1 0 -1.651840 -2.737854 1.985473 47 1 0 -2.340250 -5.112741 1.990858 48 1 0 -1.919986 -6.539656 -0.004494 49 1 0 -0.793853 -5.563155 -1.997597 50 1 0 -0.088809 -3.193167 -1.987767 51 6 0 2.010563 -2.108318 0.002536 52 6 0 2.176434 -2.939552 1.119826 53 6 0 3.140694 -3.947266 1.124442 54 6 0 3.953852 -4.145850 0.007562 55 6 0 3.796591 -3.327181 -1.111855 56 6 0 2.835597 -2.316316 -1.112239 57 1 0 2.724158 -1.677765 -1.983935 58 1 0 4.424384 -3.473082 -1.987144 59 1 0 4.704001 -4.932288 0.009522 60 1 0 3.254534 -4.579060 2.001609 61 1 0 1.541709 -2.795710 1.989573 62 6 0 2.831136 0.687179 -0.001460 63 6 0 3.420632 1.297026 -1.118265 64 6 0 4.776528 1.623962 -1.121856 65 6 0 5.567253 1.351546 -0.004447 66 6 0 4.991779 0.747426 1.114462 67 6 0 3.636947 0.416130 1.113851 68 1 0 3.197482 -0.061038 1.985174 69 1 0 5.598256 0.530771 1.990128 70 1 0 6.623407 1.607966 -0.005590 71 1 0 5.214272 2.094262 -1.998636 72 1 0 2.809440 1.519148 -1.988389 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0971013 0.0970938 0.0532014 Standard basis: 6-31G(d) (6D, 7F) There are 690 symmetry adapted cartesian basis functions of A symmetry. There are 690 symmetry adapted basis functions of A symmetry. 690 basis functions, 1296 primitive gaussians, 690 cartesian basis functions 141 alpha electrons 141 beta electrons nuclear repulsion energy 4602.1370310782 Hartrees. NAtoms= 72 NActive= 72 NUniq= 72 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 690 RedAO= T EigKep= 1.37D-04 NBF= 690 NBsUse= 690 1.00D-06 EigRej= -1.00D+00 NBFU= 690 Initial guess from the checkpoint file: "/scratch/webmo-5066/610743/Gau-11051.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.984631 -0.000012 -0.000101 -0.174648 Ang= -20.12 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1618.55042832 A.U. after 8 cycles NFock= 8 Conv=0.58D-08 -V/T= 2.0099 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000009851 -0.000001247 -0.000012955 2 6 -0.000016570 -0.000002359 -0.000028344 3 6 0.000022930 0.000008010 -0.000021137 4 6 -0.000034674 -0.000001134 0.000025920 5 6 0.000021420 -0.000023458 0.000019973 6 6 -0.000002303 -0.000000890 -0.000001730 7 6 -0.000012611 0.000020762 -0.000013975 8 6 -0.000003151 -0.000006230 -0.000000754 9 6 0.000000546 -0.000004637 -0.000004036 10 6 0.000002996 0.000003392 -0.000003468 11 6 0.000002852 0.000002748 0.000002933 12 6 0.000001722 -0.000005493 0.000009135 13 1 0.000004435 -0.000000725 -0.000001153 14 1 -0.000003225 0.000000986 0.000000761 15 1 0.000000845 0.000000063 0.000000204 16 1 0.000001880 0.000000398 0.000000031 17 1 -0.000006480 -0.000009279 -0.000001929 18 6 -0.000015235 -0.000001158 -0.000011496 19 6 -0.000003588 0.000013338 0.000018542 20 6 -0.000001426 -0.000006030 -0.000002658 21 6 -0.000002596 0.000004213 -0.000005393 22 6 -0.000006290 0.000001537 0.000001631 23 6 0.000027015 0.000003450 -0.000005539 24 1 0.000005313 0.000003111 -0.000000954 25 1 0.000001042 -0.000000723 0.000000494 26 1 0.000000196 -0.000000174 0.000000676 27 1 0.000000098 0.000000890 0.000002603 28 1 -0.000000711 -0.000003287 -0.000003255 29 6 0.000003321 -0.000013277 -0.000012486 30 6 -0.000001428 -0.000001873 0.000001092 31 6 -0.000001336 0.000000337 0.000004549 32 6 -0.000006620 0.000002762 0.000000689 33 6 0.000000925 -0.000007392 0.000001688 34 6 0.000005529 0.000008576 0.000009587 35 1 0.000001898 -0.000000499 0.000001531 36 1 0.000000813 -0.000000048 -0.000001214 37 1 -0.000000315 0.000000364 -0.000000306 38 1 -0.000001929 -0.000000498 0.000000583 39 1 0.000000444 0.000006590 -0.000000285 40 6 0.000018568 0.000010645 0.000030559 41 6 -0.000008879 -0.000001775 0.000002232 42 6 0.000000987 -0.000003789 -0.000001165 43 6 -0.000001438 -0.000000990 -0.000000029 44 6 -0.000007584 0.000002784 0.000007456 45 6 -0.000000561 0.000001283 -0.000024307 46 1 -0.000002017 0.000003160 -0.000002071 47 1 0.000002758 -0.000000422 -0.000001296 48 1 0.000000448 0.000000180 -0.000000216 49 1 -0.000000868 0.000000116 -0.000001159 50 1 0.000001875 -0.000013756 -0.000001713 51 6 -0.000002896 -0.000006816 0.000028820 52 6 -0.000005495 0.000010364 -0.000007390 53 6 -0.000004649 0.000011308 0.000001218 54 6 0.000005455 -0.000001664 0.000005470 55 6 0.000002440 -0.000004312 0.000000655 56 6 0.000004304 0.000005221 -0.000018249 57 1 0.000001056 -0.000002634 -0.000002469 58 1 -0.000000052 0.000000451 -0.000003604 59 1 0.000000324 0.000001365 -0.000000536 60 1 0.000001137 -0.000001221 -0.000000593 61 1 -0.000001933 -0.000000222 -0.000002030 62 6 0.000006363 -0.000014926 0.000034772 63 6 -0.000015441 0.000013043 -0.000007983 64 6 0.000001702 -0.000005790 0.000004714 65 6 0.000006172 -0.000000833 0.000001978 66 6 -0.000002941 -0.000001904 -0.000006949 67 6 0.000006392 0.000000490 -0.000007119 68 1 -0.000000337 0.000008688 0.000001102 69 1 0.000000671 -0.000000234 -0.000000555 70 1 0.000000724 -0.000000113 -0.000000884 71 1 -0.000001614 0.000000420 0.000001534 72 1 -0.000000256 0.000000773 0.000000250 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034772 RMS 0.000008600 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000059499 RMS 0.000009409 Search for a local minimum. Step number 28 out of a maximum of 406 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 19 20 21 22 23 24 25 26 27 28 DE= -1.90D-05 DEPred=-7.07D-07 R= 2.69D+01 TightC=F SS= 1.41D+00 RLast= 1.52D-02 DXNew= 3.1277D-01 4.5747D-02 Trust test= 2.69D+01 RLast= 1.52D-02 DXMaxT set to 1.86D-01 ITU= 1 1 -1 -1 1 0 1 0 1 -1 1 -1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00418 0.00792 0.01311 0.01838 0.02219 Eigenvalues --- 0.02407 0.02545 0.02587 0.02627 0.02633 Eigenvalues --- 0.02655 0.02669 0.02679 0.02701 0.02716 Eigenvalues --- 0.02735 0.02739 0.02752 0.02756 0.02768 Eigenvalues --- 0.02774 0.02777 0.02783 0.02793 0.02795 Eigenvalues --- 0.02797 0.02802 0.02803 0.02808 0.02815 Eigenvalues --- 0.02817 0.02821 0.02828 0.02828 0.02833 Eigenvalues --- 0.02836 0.02842 0.02843 0.02854 0.02857 Eigenvalues --- 0.02859 0.02860 0.02860 0.02863 0.02864 Eigenvalues --- 0.02865 0.02866 0.02867 0.02867 0.02870 Eigenvalues --- 0.02872 0.02873 0.02875 0.02875 0.02876 Eigenvalues --- 0.02879 0.02881 0.02884 0.02887 0.02890 Eigenvalues --- 0.02893 0.02896 0.02914 0.02918 0.02946 Eigenvalues --- 0.02989 0.03034 0.03191 0.03411 0.14593 Eigenvalues --- 0.15736 0.15929 0.15942 0.15964 0.15987 Eigenvalues --- 0.15997 0.15997 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16001 Eigenvalues --- 0.16001 0.16002 0.16005 0.16008 0.16009 Eigenvalues --- 0.16014 0.16020 0.16023 0.16028 0.20744 Eigenvalues --- 0.21473 0.21973 0.21983 0.21994 0.21998 Eigenvalues --- 0.21999 0.21999 0.22000 0.22005 0.22022 Eigenvalues --- 0.22043 0.22100 0.22172 0.23444 0.23469 Eigenvalues --- 0.23480 0.23515 0.23580 0.23727 0.24490 Eigenvalues --- 0.24911 0.24927 0.24966 0.24981 0.25161 Eigenvalues --- 0.25195 0.25354 0.25714 0.27089 0.32948 Eigenvalues --- 0.33124 0.33158 0.33171 0.33176 0.33207 Eigenvalues --- 0.33220 0.33230 0.33243 0.33256 0.33261 Eigenvalues --- 0.33263 0.33267 0.33272 0.33275 0.33278 Eigenvalues --- 0.33280 0.33285 0.33289 0.33290 0.33297 Eigenvalues --- 0.33327 0.33338 0.33362 0.33380 0.33451 Eigenvalues --- 0.33490 0.33680 0.33764 0.34693 0.37304 Eigenvalues --- 0.38650 0.42419 0.45326 0.49232 0.49400 Eigenvalues --- 0.49733 0.49934 0.50064 0.50112 0.50153 Eigenvalues --- 0.50216 0.50250 0.50328 0.50331 0.50411 Eigenvalues --- 0.50501 0.50667 0.51667 0.52163 0.52879 Eigenvalues --- 0.53389 0.54114 0.54339 0.54896 0.55121 Eigenvalues --- 0.55277 0.55430 0.55477 0.55602 0.55833 Eigenvalues --- 0.56209 0.56277 0.56324 0.56340 0.56397 Eigenvalues --- 0.56480 0.56581 0.56685 0.56724 0.56758 Eigenvalues --- 0.56777 0.56841 0.56905 0.56981 0.57166 Eigenvalues --- 0.57226 0.57237 0.57958 0.59811 0.62676 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-5.34783098D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.82898 0.13719 0.04616 -0.35356 0.43636 RFO-DIIS coefs: -0.05183 -0.39646 0.63468 -0.26803 -0.01348 Iteration 1 RMS(Cart)= 0.00064076 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66946 -0.00002 0.00001 -0.00003 -0.00002 2.66944 R2 2.66942 0.00000 0.00002 -0.00003 -0.00000 2.66942 R3 2.83579 -0.00001 0.00003 -0.00006 -0.00003 2.83576 R4 2.66941 0.00000 0.00001 0.00001 0.00002 2.66943 R5 2.83572 0.00000 -0.00000 0.00002 0.00002 2.83573 R6 2.66946 -0.00003 0.00000 -0.00003 -0.00003 2.66943 R7 2.83571 0.00001 -0.00001 0.00004 0.00003 2.83574 R8 2.66939 0.00001 -0.00001 0.00001 -0.00000 2.66938 R9 2.83575 0.00000 -0.00000 0.00000 0.00000 2.83576 R10 2.66943 0.00003 0.00003 -0.00002 0.00000 2.66944 R11 2.83574 0.00000 0.00001 -0.00000 0.00001 2.83574 R12 2.83571 0.00001 0.00002 -0.00000 0.00002 2.83573 R13 2.65017 -0.00001 0.00001 -0.00003 -0.00002 2.65015 R14 2.65012 -0.00000 -0.00002 0.00002 0.00000 2.65013 R15 2.63568 0.00000 0.00000 -0.00000 0.00000 2.63568 R16 2.05280 -0.00001 -0.00001 -0.00001 -0.00002 2.05278 R17 2.63756 -0.00001 -0.00001 -0.00000 -0.00001 2.63755 R18 2.05411 0.00000 0.00001 -0.00001 0.00000 2.05411 R19 2.63754 0.00000 -0.00001 0.00001 -0.00000 2.63754 R20 2.05382 -0.00000 0.00001 -0.00001 -0.00000 2.05382 R21 2.63570 -0.00000 0.00001 -0.00001 0.00000 2.63570 R22 2.05411 0.00000 0.00001 -0.00001 0.00000 2.05411 R23 2.05278 -0.00000 0.00001 -0.00000 0.00000 2.05279 R24 2.65011 0.00000 -0.00001 0.00000 -0.00001 2.65010 R25 2.65017 0.00000 0.00001 -0.00001 -0.00001 2.65016 R26 2.63570 -0.00000 0.00001 -0.00001 -0.00000 2.63570 R27 2.05279 -0.00000 0.00000 0.00000 0.00000 2.05279 R28 2.63755 -0.00000 -0.00000 0.00000 -0.00000 2.63755 R29 2.05411 0.00000 0.00001 -0.00001 0.00000 2.05411 R30 2.63755 -0.00000 -0.00000 -0.00001 -0.00001 2.63754 R31 2.05382 -0.00000 0.00001 -0.00001 -0.00000 2.05382 R32 2.63571 -0.00001 0.00000 -0.00000 0.00000 2.63571 R33 2.05411 0.00000 0.00001 -0.00001 0.00000 2.05411 R34 2.05280 -0.00001 -0.00000 -0.00000 -0.00001 2.05279 R35 2.65012 -0.00001 0.00000 -0.00001 -0.00001 2.65011 R36 2.65012 0.00001 0.00001 -0.00001 -0.00000 2.65012 R37 2.63571 -0.00000 -0.00000 -0.00000 -0.00000 2.63571 R38 2.05280 -0.00001 0.00000 -0.00001 -0.00000 2.05279 R39 2.63756 -0.00000 -0.00000 -0.00000 -0.00001 2.63755 R40 2.05411 -0.00000 0.00001 -0.00001 -0.00000 2.05411 R41 2.63755 -0.00001 -0.00001 0.00000 -0.00000 2.63755 R42 2.05382 -0.00000 0.00001 -0.00001 -0.00000 2.05382 R43 2.63571 -0.00000 0.00000 -0.00001 -0.00000 2.63571 R44 2.05411 -0.00000 0.00001 -0.00001 -0.00000 2.05411 R45 2.05279 -0.00000 0.00000 -0.00001 -0.00001 2.05278 R46 2.65016 -0.00002 0.00000 -0.00000 -0.00000 2.65015 R47 2.65016 -0.00002 -0.00000 -0.00000 -0.00001 2.65016 R48 2.63571 -0.00000 0.00000 -0.00000 -0.00000 2.63570 R49 2.05280 -0.00001 -0.00000 -0.00002 -0.00002 2.05278 R50 2.63754 0.00000 -0.00000 -0.00000 -0.00000 2.63754 R51 2.05411 -0.00000 0.00001 -0.00001 -0.00000 2.05411 R52 2.63755 -0.00000 -0.00000 -0.00000 -0.00000 2.63754 R53 2.05382 -0.00000 0.00001 -0.00001 0.00000 2.05382 R54 2.63569 0.00001 0.00000 0.00000 0.00000 2.63569 R55 2.05411 0.00000 0.00001 -0.00001 -0.00000 2.05411 R56 2.05280 -0.00000 -0.00001 0.00001 -0.00000 2.05279 R57 2.65020 -0.00001 0.00001 -0.00003 -0.00002 2.65018 R58 2.65011 -0.00000 -0.00002 0.00003 0.00001 2.65012 R59 2.63568 0.00000 0.00000 0.00000 0.00001 2.63569 R60 2.05279 -0.00000 -0.00000 0.00000 -0.00000 2.05279 R61 2.63756 -0.00000 0.00000 -0.00002 -0.00001 2.63755 R62 2.05411 0.00000 0.00001 -0.00001 0.00000 2.05411 R63 2.63754 -0.00000 -0.00001 0.00001 0.00001 2.63754 R64 2.05382 -0.00000 0.00001 -0.00001 -0.00000 2.05382 R65 2.63572 -0.00001 0.00001 -0.00002 -0.00001 2.63570 R66 2.05411 0.00000 0.00000 -0.00000 0.00000 2.05411 R67 2.05279 -0.00000 -0.00001 0.00002 0.00000 2.05279 R68 2.65012 0.00001 0.00001 -0.00001 -0.00000 2.65011 R69 2.65015 -0.00001 0.00001 -0.00002 -0.00001 2.65013 R70 2.63571 -0.00000 0.00001 -0.00001 -0.00001 2.63571 R71 2.05278 0.00000 0.00000 -0.00000 -0.00000 2.05278 R72 2.63755 -0.00000 -0.00001 0.00001 -0.00000 2.63754 R73 2.05411 -0.00000 0.00001 -0.00001 -0.00000 2.05411 R74 2.63756 -0.00001 -0.00000 -0.00000 -0.00001 2.63756 R75 2.05382 -0.00000 0.00001 -0.00001 -0.00000 2.05382 R76 2.63570 -0.00000 0.00000 -0.00000 -0.00000 2.63569 R77 2.05411 -0.00000 0.00001 -0.00001 -0.00000 2.05411 R78 2.05279 -0.00001 -0.00001 0.00001 -0.00000 2.05279 A1 2.09436 0.00001 0.00001 0.00000 0.00001 2.09437 A2 2.09448 -0.00003 -0.00001 -0.00002 -0.00003 2.09445 A3 2.09435 0.00003 0.00000 0.00002 0.00002 2.09437 A4 2.09439 0.00000 0.00001 -0.00001 -0.00000 2.09439 A5 2.09447 0.00000 0.00001 -0.00002 -0.00001 2.09447 A6 2.09433 -0.00000 -0.00002 0.00003 0.00001 2.09433 A7 2.09443 0.00000 -0.00002 0.00001 -0.00001 2.09441 A8 2.09436 0.00000 0.00004 -0.00001 0.00003 2.09439 A9 2.09440 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-3.13915 D174 0.00595 0.00000 -0.00002 0.00011 0.00010 0.00605 D175 0.00240 0.00000 -0.00006 0.00010 0.00005 0.00244 D176 -3.13557 0.00000 -0.00009 0.00012 0.00003 -3.13554 D177 -0.00479 -0.00000 -0.00001 -0.00003 -0.00004 -0.00483 D178 3.13924 -0.00000 -0.00003 0.00002 -0.00000 3.13924 D179 3.13307 -0.00000 -0.00002 -0.00004 -0.00006 3.13301 D180 -0.00608 -0.00000 -0.00004 0.00002 -0.00002 -0.00610 D181 0.00235 0.00000 -0.00004 0.00008 0.00004 0.00239 D182 -3.13925 0.00000 -0.00001 0.00006 0.00004 -3.13920 D183 3.14149 0.00000 -0.00002 0.00003 0.00000 3.14149 D184 -0.00010 0.00000 0.00000 0.00000 0.00000 -0.00010 D185 0.00241 0.00000 0.00004 -0.00004 0.00000 0.00241 D186 -3.14157 -0.00000 0.00003 -0.00005 -0.00002 -3.14159 D187 -3.13918 0.00000 0.00001 -0.00001 0.00000 -3.13918 D188 0.00002 -0.00000 0.00001 -0.00002 -0.00001 0.00000 D189 -0.00482 -0.00000 0.00001 -0.00006 -0.00005 -0.00487 D190 3.13313 -0.00000 0.00004 -0.00007 -0.00003 3.13310 D191 3.13915 -0.00000 0.00002 -0.00005 -0.00003 3.13912 D192 -0.00608 -0.00000 0.00005 -0.00006 -0.00001 -0.00609 Item Value Threshold Converged? Maximum Force 0.000059 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.003653 0.001800 NO RMS Displacement 0.000641 0.001200 YES Predicted change in Energy=-1.078897D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C42H30 Framework group C1[X(C42H30)] Deg. of freedom 210 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.410547 0.077748 0.000114 2 6 0 0.772705 -1.182656 0.000806 3 6 0 -0.637754 -1.260459 0.000243 4 6 0 -1.410384 -0.077884 0.000082 5 6 0 -0.772563 1.182495 0.000540 6 6 0 0.637898 1.260306 0.000047 7 6 0 1.315337 2.599295 -0.000791 8 6 0 1.233353 3.444421 -1.116928 9 6 0 1.865245 4.687809 -1.120210 10 6 0 2.586755 5.111501 -0.003081 11 6 0 2.673375 4.280854 1.115207 12 6 0 2.045612 3.035361 1.114212 13 1 0 2.123933 2.390627 1.984963 14 1 0 3.232657 4.600792 1.990641 15 1 0 3.077555 6.081206 -0.003979 16 1 0 1.791243 5.326661 -1.996528 17 1 0 0.666861 3.124426 -1.986814 18 6 0 -1.593299 2.438767 0.002337 19 6 0 -2.367064 2.792891 -1.112354 20 6 0 -3.128161 3.961678 -1.112211 21 6 0 -3.133515 4.795776 0.006857 22 6 0 -2.369744 4.453032 1.123652 23 6 0 -1.604907 3.286690 1.119310 24 1 0 -1.006718 3.030100 1.988997 25 1 0 -2.366485 5.095340 2.000564 26 1 0 -3.728057 5.705571 0.008591 27 1 0 -3.719223 4.218968 -1.987419 28 1 0 -2.373916 2.144326 -1.983759 29 6 0 -2.908723 -0.160530 -0.001093 30 6 0 -3.651561 0.251546 1.114728 31 6 0 -5.044076 0.172515 1.115428 32 6 0 -5.720064 -0.315464 -0.003939 33 6 0 -4.992304 -0.726096 -1.121888 34 6 0 -3.599544 -0.651611 -1.118357 35 1 0 -3.039092 -0.980408 -1.988878 36 1 0 -5.508495 -1.107830 -1.999026 37 1 0 -6.805253 -0.375258 -0.005030 38 1 0 -5.600858 0.495063 1.991498 39 1 0 -3.132417 0.639864 1.986350 40 6 0 -1.315331 -2.599382 -0.000737 41 6 0 -1.234277 -3.443961 -1.117359 42 6 0 -1.866355 -4.687265 -1.120838 43 6 0 -2.587238 -5.111366 -0.003468 44 6 0 -2.673011 -4.281235 1.115272 45 6 0 -2.044966 -3.035891 1.114532 46 1 0 -2.122558 -2.391636 1.985707 47 1 0 -3.231803 -4.601506 1.990896 48 1 0 -3.078215 -6.080982 -0.004518 49 1 0 -1.793015 -5.325703 -1.997514 50 1 0 -0.668346 -3.123652 -1.987499 51 6 0 1.593369 -2.438971 0.002482 52 6 0 1.605392 -3.286809 1.119531 53 6 0 2.370220 -4.453144 1.123738 54 6 0 3.133563 -4.796033 0.006690 55 6 0 3.127758 -3.962081 -1.112482 56 6 0 2.366694 -2.793269 -1.112471 57 1 0 2.373176 -2.144874 -1.984001 58 1 0 3.718455 -4.219498 -1.987899 59 1 0 3.728111 -5.705825 0.008319 60 1 0 2.367291 -5.095349 2.000727 61 1 0 1.007532 -3.030139 1.989421 62 6 0 2.908883 0.160495 -0.001245 63 6 0 3.599427 0.652404 -1.118314 64 6 0 4.992172 0.727212 -1.122018 65 6 0 5.720197 0.316052 -0.004439 66 6 0 5.044483 -0.172776 1.114730 67 6 0 3.651993 -0.252114 1.114210 68 1 0 3.133077 -0.640990 1.985717 69 1 0 5.601470 -0.495722 1.990524 70 1 0 6.805373 0.376086 -0.005651 71 1 0 5.508124 1.109619 -1.999002 72 1 0 3.038779 0.981621 -1.988544 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0971027 0.0970914 0.0532017 Standard basis: 6-31G(d) (6D, 7F) There are 690 symmetry adapted cartesian basis functions of A symmetry. There are 690 symmetry adapted basis functions of A symmetry. 690 basis functions, 1296 primitive gaussians, 690 cartesian basis functions 141 alpha electrons 141 beta electrons nuclear repulsion energy 4602.1265216423 Hartrees. NAtoms= 72 NActive= 72 NUniq= 72 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 690 RedAO= T EigKep= 1.37D-04 NBF= 690 NBsUse= 690 1.00D-06 EigRej= -1.00D+00 NBFU= 690 Initial guess from the checkpoint file: "/scratch/webmo-5066/610743/Gau-11051.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.995817 0.000008 0.000011 0.091365 Ang= 10.48 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1618.55041215 A.U. after 6 cycles NFock= 6 Conv=0.90D-08 -V/T= 2.0099 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003368 0.000012424 0.000012572 2 6 -0.000001426 0.000012153 -0.000000137 3 6 -0.000006372 0.000002567 -0.000002991 4 6 -0.000002043 0.000010092 -0.000001087 5 6 0.000007421 -0.000007157 -0.000005496 6 6 0.000014914 -0.000008383 -0.000008567 7 6 -0.000014398 0.000011272 0.000019663 8 6 -0.000007576 -0.000003321 -0.000006734 9 6 0.000007878 -0.000003999 0.000001119 10 6 0.000007144 0.000000073 -0.000004393 11 6 -0.000000746 0.000005465 -0.000000361 12 6 -0.000017585 0.000001223 -0.000002676 13 1 0.000005310 -0.000005105 -0.000004655 14 1 0.000000592 -0.000000760 -0.000001139 15 1 -0.000001134 0.000000065 0.000000532 16 1 0.000002564 -0.000001150 -0.000000641 17 1 -0.000001763 0.000005106 -0.000003433 18 6 -0.000000637 -0.000013430 -0.000010246 19 6 -0.000003410 0.000019564 0.000002283 20 6 -0.000000173 0.000006621 0.000001758 21 6 -0.000006994 0.000006586 -0.000004426 22 6 0.000004074 -0.000009865 0.000012380 23 6 0.000008305 -0.000003019 -0.000003115 24 1 -0.000002746 0.000003778 -0.000003390 25 1 -0.000000959 -0.000000016 0.000001080 26 1 0.000000090 0.000000202 -0.000000509 27 1 0.000000319 0.000000260 0.000001862 28 1 -0.000000868 -0.000007266 0.000000453 29 6 -0.000010550 -0.000012835 0.000019551 30 6 0.000002862 -0.000001614 -0.000005521 31 6 -0.000001322 -0.000004256 -0.000004896 32 6 0.000002091 -0.000002363 0.000004322 33 6 -0.000007439 -0.000001624 0.000005106 34 6 0.000002554 -0.000002876 0.000009888 35 1 -0.000000684 0.000004680 0.000004134 36 1 0.000001986 0.000000975 -0.000002111 37 1 -0.000000868 -0.000000016 0.000000750 38 1 0.000000752 -0.000000093 -0.000000634 39 1 -0.000002110 0.000004081 -0.000000449 40 6 0.000015905 -0.000004659 -0.000006124 41 6 -0.000003122 -0.000002519 0.000008162 42 6 -0.000005113 -0.000004655 -0.000005718 43 6 -0.000004570 -0.000001145 0.000003142 44 6 -0.000005213 0.000004482 0.000006938 45 6 0.000016570 0.000008005 -0.000010577 46 1 -0.000003162 0.000000230 0.000001601 47 1 -0.000000277 -0.000000862 0.000001031 48 1 0.000001518 0.000000110 -0.000000559 49 1 -0.000002278 -0.000000752 0.000000078 50 1 0.000001038 0.000001680 -0.000002760 51 6 -0.000019095 -0.000006416 0.000020319 52 6 0.000010027 -0.000003946 -0.000005381 53 6 -0.000012828 -0.000003996 -0.000005984 54 6 0.000009355 0.000003445 0.000002501 55 6 0.000000488 0.000004989 -0.000005565 56 6 0.000009441 0.000013548 -0.000002170 57 1 0.000001178 -0.000008605 -0.000005303 58 1 -0.000000444 0.000000117 -0.000002172 59 1 0.000000337 0.000001643 0.000000338 60 1 0.000001851 -0.000000734 -0.000001280 61 1 0.000005460 0.000002552 -0.000000332 62 6 0.000012403 -0.000023219 -0.000005355 63 6 -0.000011672 -0.000000419 -0.000007543 64 6 0.000009257 -0.000002395 -0.000000806 65 6 -0.000002266 -0.000005780 -0.000000238 66 6 -0.000004050 -0.000002862 0.000003314 67 6 0.000004579 0.000002538 0.000003266 68 1 0.000001662 0.000005565 0.000001561 69 1 -0.000001419 0.000000483 0.000000497 70 1 0.000001140 -0.000000196 -0.000001370 71 1 -0.000003107 0.000001791 0.000001924 72 1 0.000002719 0.000003941 -0.000005280 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023219 RMS 0.000006463 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000039044 RMS 0.000008323 Search for a local minimum. Step number 29 out of a maximum of 406 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 DE= 1.62D-05 DEPred=-1.08D-07 R=-1.50D+02 Trust test=-1.50D+02 RLast= 1.79D-03 DXMaxT set to 9.30D-02 ITU= -1 1 1 -1 -1 1 0 1 0 1 -1 1 -1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00310 0.00735 0.01395 0.01492 0.02109 Eigenvalues --- 0.02363 0.02484 0.02586 0.02623 0.02640 Eigenvalues --- 0.02658 0.02673 0.02691 0.02702 0.02723 Eigenvalues --- 0.02736 0.02747 0.02752 0.02760 0.02768 Eigenvalues --- 0.02776 0.02781 0.02784 0.02786 0.02793 Eigenvalues --- 0.02800 0.02802 0.02807 0.02812 0.02816 Eigenvalues --- 0.02819 0.02826 0.02828 0.02831 0.02833 Eigenvalues --- 0.02838 0.02842 0.02850 0.02854 0.02859 Eigenvalues --- 0.02860 0.02860 0.02863 0.02864 0.02864 Eigenvalues --- 0.02866 0.02867 0.02867 0.02868 0.02871 Eigenvalues --- 0.02872 0.02874 0.02875 0.02875 0.02879 Eigenvalues --- 0.02881 0.02884 0.02887 0.02890 0.02891 Eigenvalues --- 0.02897 0.02904 0.02917 0.02933 0.02957 Eigenvalues --- 0.02996 0.03148 0.03522 0.06164 0.14556 Eigenvalues --- 0.15566 0.15813 0.15949 0.15961 0.15985 Eigenvalues --- 0.15994 0.15997 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16001 Eigenvalues --- 0.16002 0.16005 0.16007 0.16007 0.16009 Eigenvalues --- 0.16017 0.16023 0.16037 0.16232 0.19350 Eigenvalues --- 0.21302 0.21887 0.21975 0.21994 0.21998 Eigenvalues --- 0.21999 0.21999 0.22002 0.22006 0.22008 Eigenvalues --- 0.22032 0.22123 0.22173 0.23145 0.23443 Eigenvalues --- 0.23489 0.23528 0.23583 0.24015 0.24461 Eigenvalues --- 0.24834 0.24955 0.24972 0.24997 0.25105 Eigenvalues --- 0.25353 0.25755 0.26611 0.29724 0.32919 Eigenvalues --- 0.33137 0.33158 0.33174 0.33180 0.33212 Eigenvalues --- 0.33223 0.33240 0.33250 0.33256 0.33260 Eigenvalues --- 0.33265 0.33267 0.33273 0.33275 0.33279 Eigenvalues --- 0.33280 0.33286 0.33289 0.33297 0.33323 Eigenvalues --- 0.33336 0.33339 0.33354 0.33431 0.33490 Eigenvalues --- 0.33542 0.33698 0.33813 0.34784 0.38116 Eigenvalues --- 0.39211 0.42603 0.45521 0.49317 0.49569 Eigenvalues --- 0.49744 0.50022 0.50055 0.50083 0.50193 Eigenvalues --- 0.50214 0.50273 0.50330 0.50366 0.50455 Eigenvalues --- 0.50524 0.51143 0.51820 0.52590 0.53163 Eigenvalues --- 0.53376 0.54208 0.54326 0.54908 0.55079 Eigenvalues --- 0.55333 0.55417 0.55501 0.55788 0.56166 Eigenvalues --- 0.56213 0.56301 0.56329 0.56397 0.56448 Eigenvalues --- 0.56556 0.56669 0.56686 0.56727 0.56778 Eigenvalues --- 0.56840 0.56876 0.56908 0.57029 0.57204 Eigenvalues --- 0.57234 0.57555 0.58217 0.60391 0.61654 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-9.93488934D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 10 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations DidBck=F Rises=T En-DIIS coefs: 1.00000 0.00000 0.00000 0.00000 0.00000 En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00532937 RMS(Int)= 0.00000386 Iteration 2 RMS(Cart)= 0.00000801 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66944 -0.00001 0.00000 -0.00000 -0.00000 2.66944 R2 2.66942 -0.00000 0.00000 0.00018 0.00018 2.66961 R3 2.83576 -0.00000 0.00000 -0.00020 -0.00020 2.83557 R4 2.66943 -0.00001 0.00000 0.00009 0.00009 2.66953 R5 2.83573 -0.00001 0.00000 0.00018 0.00018 2.83591 R6 2.66943 -0.00002 0.00000 -0.00013 -0.00013 2.66930 R7 2.83574 -0.00000 0.00000 0.00030 0.00030 2.83604 R8 2.66938 0.00002 0.00000 0.00006 0.00006 2.66945 R9 2.83576 0.00000 0.00000 0.00005 0.00005 2.83580 R10 2.66944 0.00001 0.00000 0.00015 0.00015 2.66958 R11 2.83574 -0.00000 0.00000 0.00007 0.00007 2.83582 R12 2.83573 0.00000 0.00000 0.00022 0.00022 2.83596 R13 2.65015 0.00001 0.00000 -0.00001 -0.00001 2.65014 R14 2.65013 0.00001 0.00000 0.00009 0.00009 2.65022 R15 2.63568 -0.00000 0.00000 0.00001 0.00001 2.63569 R16 2.05278 0.00000 0.00000 -0.00012 -0.00012 2.05266 R17 2.63755 -0.00001 0.00000 -0.00005 -0.00005 2.63750 R18 2.05411 0.00000 0.00000 0.00001 0.00001 2.05412 R19 2.63754 -0.00000 0.00000 0.00001 0.00001 2.63754 R20 2.05382 -0.00000 0.00000 0.00001 0.00001 2.05383 R21 2.63570 0.00000 0.00000 -0.00000 -0.00000 2.63570 R22 2.05411 0.00000 0.00000 0.00001 0.00001 2.05412 R23 2.05279 -0.00000 0.00000 -0.00003 -0.00003 2.05276 R24 2.65010 0.00000 0.00000 0.00000 0.00000 2.65011 R25 2.65016 -0.00000 0.00000 -0.00002 -0.00002 2.65014 R26 2.63570 -0.00001 0.00000 -0.00003 -0.00003 2.63567 R27 2.05279 -0.00001 0.00000 -0.00001 -0.00001 2.05278 R28 2.63755 0.00000 0.00000 0.00002 0.00002 2.63756 R29 2.05411 0.00000 0.00000 0.00001 0.00001 2.05412 R30 2.63754 0.00001 0.00000 -0.00001 -0.00001 2.63753 R31 2.05382 0.00000 0.00000 0.00001 0.00001 2.05383 R32 2.63571 -0.00000 0.00000 -0.00000 -0.00000 2.63571 R33 2.05411 -0.00000 0.00000 0.00001 0.00001 2.05413 R34 2.05279 -0.00000 0.00000 -0.00004 -0.00004 2.05275 R35 2.65011 -0.00000 0.00000 -0.00003 -0.00003 2.65008 R36 2.65012 0.00001 0.00000 0.00001 0.00001 2.65013 R37 2.63571 -0.00000 0.00000 -0.00001 -0.00001 2.63570 R38 2.05279 -0.00000 0.00000 -0.00004 -0.00004 2.05275 R39 2.63755 0.00000 0.00000 -0.00003 -0.00003 2.63752 R40 2.05411 0.00000 0.00000 0.00001 0.00001 2.05412 R41 2.63755 0.00001 0.00000 0.00002 0.00002 2.63757 R42 2.05382 -0.00000 0.00000 0.00001 0.00001 2.05383 R43 2.63571 0.00000 0.00000 -0.00002 -0.00002 2.63568 R44 2.05411 0.00000 0.00000 0.00001 0.00001 2.05412 R45 2.05278 0.00000 0.00000 -0.00001 -0.00001 2.05277 R46 2.65015 -0.00000 0.00000 0.00001 0.00001 2.65016 R47 2.65016 -0.00000 0.00000 -0.00002 -0.00002 2.65014 R48 2.63570 -0.00000 0.00000 -0.00003 -0.00003 2.63568 R49 2.05278 0.00000 0.00000 -0.00010 -0.00010 2.05269 R50 2.63754 -0.00000 0.00000 -0.00003 -0.00003 2.63751 R51 2.05411 -0.00000 0.00000 0.00000 0.00000 2.05411 R52 2.63754 -0.00000 0.00000 -0.00002 -0.00002 2.63753 R53 2.05382 -0.00000 0.00000 0.00001 0.00001 2.05383 R54 2.63569 0.00001 0.00000 0.00004 0.00004 2.63573 R55 2.05411 0.00000 0.00000 0.00001 0.00001 2.05412 R56 2.05279 -0.00000 0.00000 -0.00002 -0.00002 2.05277 R57 2.65018 -0.00001 0.00000 -0.00016 -0.00016 2.65002 R58 2.65012 -0.00001 0.00000 0.00013 0.00013 2.65025 R59 2.63569 0.00000 0.00000 0.00008 0.00008 2.63577 R60 2.05279 0.00000 0.00000 -0.00001 -0.00001 2.05278 R61 2.63755 0.00001 0.00000 -0.00010 -0.00010 2.63745 R62 2.05411 -0.00000 0.00000 0.00001 0.00001 2.05412 R63 2.63754 0.00000 0.00000 0.00008 0.00008 2.63762 R64 2.05382 0.00000 0.00000 0.00001 0.00001 2.05383 R65 2.63570 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0.00000 0.00000 0.00056 0.00056 0.00660 D175 0.00244 0.00000 0.00000 0.00046 0.00046 0.00291 D176 -3.13554 0.00000 0.00000 0.00046 0.00046 -3.13509 D177 -0.00483 0.00000 0.00000 -0.00015 -0.00015 -0.00498 D178 3.13924 -0.00000 0.00000 0.00000 0.00000 3.13924 D179 3.13301 -0.00000 0.00000 -0.00044 -0.00044 3.13257 D180 -0.00610 -0.00000 0.00000 -0.00028 -0.00028 -0.00638 D181 0.00239 0.00000 0.00000 0.00033 0.00033 0.00272 D182 -3.13920 -0.00000 0.00000 0.00023 0.00023 -3.13897 D183 3.14149 0.00000 0.00000 0.00018 0.00018 -3.14152 D184 -0.00010 0.00000 0.00000 0.00008 0.00008 -0.00002 D185 0.00241 -0.00000 0.00000 -0.00011 -0.00011 0.00230 D186 -3.14159 -0.00000 0.00000 -0.00026 -0.00026 3.14134 D187 -3.13918 -0.00000 0.00000 -0.00002 -0.00002 -3.13919 D188 0.00000 -0.00000 0.00000 -0.00016 -0.00016 -0.00015 D189 -0.00487 0.00000 0.00000 -0.00029 -0.00029 -0.00516 D190 3.13310 -0.00000 0.00000 -0.00028 -0.00028 3.13282 D191 3.13912 0.00000 0.00000 -0.00015 -0.00015 3.13898 D192 -0.00609 -0.00000 0.00000 -0.00014 -0.00014 -0.00623 Item Value Threshold Converged? Maximum Force 0.000039 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.027059 0.001800 NO RMS Displacement 0.005329 0.001200 NO Predicted change in Energy=-4.967583D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C42H30 Framework group C1[X(C42H30)] Deg. of freedom 210 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.411689 0.049123 0.002050 2 6 0 0.748311 -1.198029 0.001837 3 6 0 -0.663489 -1.247086 0.001301 4 6 0 -1.411785 -0.049045 0.001660 5 6 0 -0.748512 1.198166 0.001161 6 6 0 0.663316 1.247306 0.001273 7 6 0 1.368328 2.572117 0.000419 8 6 0 1.302095 3.420106 -1.114588 9 6 0 1.959614 4.650139 -1.117600 10 6 0 2.691662 5.057504 -0.001289 11 6 0 2.762936 4.223905 1.115891 12 6 0 2.109373 2.991757 1.114682 13 1 0 2.175619 2.344717 1.984708 14 1 0 3.330335 4.531113 1.990670 15 1 0 3.202468 6.016827 -0.001947 16 1 0 1.897354 5.291361 -1.993106 17 1 0 0.727960 3.112964 -1.984018 18 6 0 -1.543818 2.470736 -0.000443 19 6 0 -2.311504 2.835490 -1.115911 20 6 0 -3.049043 4.019261 -1.120006 21 6 0 -3.036480 4.858097 -0.004532 22 6 0 -2.278702 4.504822 1.113054 23 6 0 -1.537390 3.323382 1.112960 24 1 0 -0.943489 3.058603 1.983104 25 1 0 -2.261670 5.150652 1.987225 26 1 0 -3.612621 5.779661 -0.006166 27 1 0 -3.635785 4.284594 -1.995729 28 1 0 -2.332210 2.183435 -1.984479 29 6 0 -2.911528 -0.100990 0.002439 30 6 0 -3.644013 0.329661 1.118066 31 6 0 -5.037834 0.278840 1.121323 32 6 0 -5.725434 -0.198801 0.004592 33 6 0 -5.008005 -0.627565 -1.113240 34 6 0 -3.614023 -0.581498 -1.112149 35 1 0 -3.061818 -0.924817 -1.982323 36 1 0 -5.533329 -1.001468 -1.988334 37 1 0 -6.811619 -0.236539 0.005395 38 1 0 -5.586460 0.615364 1.997288 39 1 0 -3.115521 0.710185 1.987480 40 6 0 -1.368326 -2.572040 -0.000302 41 6 0 -1.302614 -3.418429 -1.116567 42 6 0 -1.959594 -4.648737 -1.120746 43 6 0 -2.690563 -5.057910 -0.004381 44 6 0 -2.761279 -4.225905 1.114010 45 6 0 -2.108238 -2.993460 1.113989 46 1 0 -2.173992 -2.347705 1.985010 47 1 0 -3.327736 -4.534625 1.988864 48 1 0 -3.201036 -6.017410 -0.005939 49 1 0 -1.897751 -5.288766 -1.997150 50 1 0 -0.728890 -3.109905 -1.985797 51 6 0 1.543400 -2.470797 0.001172 52 6 0 1.538559 -3.321850 1.115718 53 6 0 2.279927 -4.503297 1.116490 54 6 0 3.036225 -4.858139 -0.001550 55 6 0 3.047257 -4.020859 -1.118245 56 6 0 2.309673 -2.837158 -1.114841 57 1 0 2.329065 -2.186473 -1.984455 58 1 0 3.632881 -4.287371 -1.994359 59 1 0 3.612365 -5.779704 -0.002676 60 1 0 2.263979 -5.147863 1.991612 61 1 0 0.945980 -3.055889 1.986423 62 6 0 2.911312 0.100892 0.001604 63 6 0 3.612358 0.579811 -1.114589 64 6 0 5.006320 0.626278 -1.117459 65 6 0 5.725201 0.199411 0.000161 66 6 0 5.039072 -0.276928 1.118365 67 6 0 3.645278 -0.328153 1.116869 68 1 0 3.117905 -0.707658 1.987411 69 1 0 5.588882 -0.612136 1.994092 70 1 0 6.811372 0.237563 -0.000313 71 1 0 5.530458 0.999017 -1.993758 72 1 0 3.058927 0.921490 -1.984638 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0971151 0.0970862 0.0531952 Standard basis: 6-31G(d) (6D, 7F) There are 690 symmetry adapted cartesian basis functions of A symmetry. There are 690 symmetry adapted basis functions of A symmetry. 690 basis functions, 1296 primitive gaussians, 690 cartesian basis functions 141 alpha electrons 141 beta electrons nuclear repulsion energy 4602.2271592999 Hartrees. NAtoms= 72 NActive= 72 NUniq= 72 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 690 RedAO= T EigKep= 1.37D-04 NBF= 690 NBsUse= 690 1.00D-06 EigRej= -1.00D+00 NBFU= 690 Initial guess from the checkpoint file: "/scratch/webmo-5066/610743/Gau-11051.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999948 0.000037 -0.000033 0.010164 Ang= 1.16 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1618.55040614 A.U. after 9 cycles NFock= 9 Conv=0.97D-08 -V/T= 2.0099 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000047832 0.000022768 0.000058880 2 6 0.000014063 -0.000005225 0.000078652 3 6 -0.000050947 -0.000015775 0.000103371 4 6 0.000084839 0.000020252 -0.000026390 5 6 -0.000028407 -0.000021512 -0.000067906 6 6 -0.000016764 -0.000014131 -0.000032158 7 6 0.000008058 -0.000029404 0.000055268 8 6 -0.000041616 0.000018739 -0.000003769 9 6 0.000010151 0.000005120 0.000005882 10 6 0.000000263 -0.000012323 -0.000007265 11 6 -0.000002260 -0.000008547 -0.000000665 12 6 0.000012241 0.000005079 -0.000007512 13 1 -0.000003892 0.000000403 -0.000000813 14 1 0.000007292 -0.000000807 0.000002959 15 1 -0.000004142 -0.000000548 0.000003771 16 1 0.000000599 -0.000002615 0.000003964 17 1 0.000029078 0.000025213 0.000024100 18 6 -0.000042810 -0.000004486 0.000024841 19 6 0.000026654 0.000006394 -0.000031802 20 6 0.000009206 0.000021157 -0.000003592 21 6 0.000009294 0.000005399 0.000001712 22 6 -0.000007167 -0.000010420 0.000008894 23 6 -0.000017050 0.000001642 0.000005114 24 1 -0.000006700 -0.000008012 -0.000001971 25 1 -0.000002088 0.000005557 0.000004039 26 1 -0.000000936 0.000000853 0.000003465 27 1 -0.000002197 -0.000002732 -0.000002039 28 1 0.000005364 -0.000006044 -0.000011204 29 6 -0.000038120 0.000022628 0.000037263 30 6 0.000002149 -0.000008000 0.000003058 31 6 -0.000003272 -0.000015165 -0.000016661 32 6 0.000014150 0.000008939 0.000001160 33 6 -0.000005377 0.000004033 0.000013998 34 6 0.000002744 -0.000004046 0.000014995 35 1 0.000008611 0.000006102 -0.000008915 36 1 -0.000002913 -0.000001880 -0.000003682 37 1 -0.000003772 -0.000001029 0.000001120 38 1 0.000000459 0.000003779 0.000000912 39 1 0.000005125 -0.000015828 0.000002478 40 6 -0.000039829 -0.000029732 -0.000074947 41 6 0.000009466 -0.000012151 0.000006440 42 6 -0.000004985 0.000005601 -0.000004585 43 6 0.000009374 -0.000003450 0.000018068 44 6 -0.000001732 -0.000011903 -0.000008829 45 6 -0.000006514 0.000001322 0.000012874 46 1 0.000009684 0.000002539 -0.000006655 47 1 -0.000002589 0.000000276 -0.000001920 48 1 -0.000001552 -0.000000649 -0.000003287 49 1 -0.000002525 -0.000002247 -0.000001434 50 1 -0.000004301 0.000027594 -0.000017605 51 6 -0.000003285 0.000078207 -0.000093636 52 6 0.000028040 -0.000040213 0.000011312 53 6 0.000027559 -0.000025317 -0.000003167 54 6 -0.000010277 0.000028781 -0.000012876 55 6 -0.000024125 0.000012874 0.000012012 56 6 0.000008208 -0.000016901 0.000037330 57 1 -0.000003768 -0.000005591 -0.000003908 58 1 0.000002429 -0.000001078 0.000006503 59 1 -0.000000499 -0.000002729 -0.000005043 60 1 -0.000003798 0.000004989 -0.000005762 61 1 0.000015820 0.000001321 0.000000353 62 6 -0.000015159 0.000030085 -0.000096072 63 6 -0.000008331 -0.000015649 -0.000019696 64 6 0.000008721 0.000001185 -0.000014642 65 6 -0.000014043 0.000002937 0.000001295 66 6 -0.000014358 -0.000000690 0.000014954 67 6 0.000036004 -0.000012472 0.000024005 68 1 -0.000009937 -0.000020577 -0.000000111 69 1 0.000003146 0.000001255 -0.000001477 70 1 0.000003129 0.000002401 0.000001436 71 1 -0.000000619 -0.000001498 0.000002714 72 1 -0.000007096 0.000005952 -0.000007196 ------------------------------------------------------------------- Cartesian Forces: Max 0.000103371 RMS 0.000022598 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000131747 RMS 0.000019399 Search for a local minimum. Step number 30 out of a maximum of 406 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 DE= 6.00D-06 DEPred=-4.97D-07 R=-1.21D+01 Trust test=-1.21D+01 RLast= 1.39D-02 DXMaxT set to 5.00D-02 ITU= -1 -1 1 1 -1 -1 1 0 1 0 1 -1 1 -1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00391 0.00762 0.01364 0.01494 0.02011 Eigenvalues --- 0.02318 0.02462 0.02580 0.02626 0.02638 Eigenvalues --- 0.02666 0.02672 0.02691 0.02700 0.02722 Eigenvalues --- 0.02738 0.02744 0.02753 0.02759 0.02768 Eigenvalues --- 0.02772 0.02780 0.02783 0.02786 0.02793 Eigenvalues --- 0.02800 0.02801 0.02810 0.02816 0.02817 Eigenvalues --- 0.02824 0.02826 0.02829 0.02832 0.02833 Eigenvalues --- 0.02837 0.02842 0.02847 0.02855 0.02859 Eigenvalues --- 0.02860 0.02860 0.02863 0.02863 0.02865 Eigenvalues --- 0.02866 0.02867 0.02867 0.02868 0.02872 Eigenvalues --- 0.02873 0.02874 0.02875 0.02878 0.02878 Eigenvalues --- 0.02880 0.02885 0.02887 0.02889 0.02890 Eigenvalues --- 0.02896 0.02906 0.02925 0.02937 0.02966 Eigenvalues --- 0.02996 0.03161 0.03409 0.04190 0.14560 Eigenvalues --- 0.15801 0.15908 0.15943 0.15962 0.15987 Eigenvalues --- 0.15993 0.15997 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16001 0.16002 Eigenvalues --- 0.16003 0.16005 0.16006 0.16008 0.16016 Eigenvalues --- 0.16020 0.16035 0.16061 0.16138 0.20766 Eigenvalues --- 0.21268 0.21909 0.21985 0.21991 0.21996 Eigenvalues --- 0.21999 0.22002 0.22003 0.22005 0.22014 Eigenvalues --- 0.22042 0.22107 0.22171 0.22865 0.23444 Eigenvalues --- 0.23494 0.23526 0.23552 0.23787 0.24454 Eigenvalues --- 0.24688 0.24945 0.24966 0.24976 0.25004 Eigenvalues --- 0.25453 0.25559 0.26087 0.27748 0.32909 Eigenvalues --- 0.33134 0.33158 0.33171 0.33177 0.33210 Eigenvalues --- 0.33223 0.33239 0.33246 0.33256 0.33261 Eigenvalues --- 0.33264 0.33267 0.33273 0.33275 0.33280 Eigenvalues --- 0.33280 0.33286 0.33288 0.33297 0.33324 Eigenvalues --- 0.33338 0.33342 0.33355 0.33389 0.33456 Eigenvalues --- 0.33494 0.33687 0.33806 0.34805 0.38821 Eigenvalues --- 0.39871 0.41971 0.45574 0.49247 0.49549 Eigenvalues --- 0.49802 0.49982 0.50073 0.50086 0.50192 Eigenvalues --- 0.50213 0.50297 0.50320 0.50355 0.50424 Eigenvalues --- 0.50805 0.50889 0.51807 0.52442 0.53305 Eigenvalues --- 0.53576 0.54156 0.54315 0.54851 0.55014 Eigenvalues --- 0.55313 0.55430 0.55493 0.55730 0.56175 Eigenvalues --- 0.56216 0.56329 0.56335 0.56398 0.56477 Eigenvalues --- 0.56554 0.56664 0.56692 0.56717 0.56782 Eigenvalues --- 0.56799 0.56876 0.56925 0.57046 0.57197 Eigenvalues --- 0.57229 0.57385 0.58437 0.59904 0.62107 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-1.00070676D-06. EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.18347 0.00000 0.00000 0.81653 0.00000 En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00661853 RMS(Int)= 0.00000812 Iteration 2 RMS(Cart)= 0.00001476 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66944 0.00001 -0.00003 0.00000 -0.00003 2.66941 R2 2.66961 -0.00004 -0.00027 0.00000 -0.00027 2.66934 R3 2.83557 0.00006 0.00025 0.00000 0.00025 2.83582 R4 2.66953 -0.00004 -0.00013 0.00000 -0.00013 2.66939 R5 2.83591 -0.00006 -0.00021 0.00000 -0.00021 2.83570 R6 2.66930 0.00005 0.00011 0.00000 0.00011 2.66941 R7 2.83604 -0.00009 -0.00035 0.00000 -0.00035 2.83569 R8 2.66945 0.00005 -0.00004 0.00000 -0.00004 2.66941 R9 2.83580 0.00000 -0.00004 0.00000 -0.00004 2.83577 R10 2.66958 -0.00004 -0.00016 0.00000 -0.00016 2.66943 R11 2.83582 -0.00002 -0.00005 0.00000 -0.00005 2.83577 R12 2.83596 -0.00008 -0.00021 0.00000 -0.00021 2.83574 R13 2.65014 0.00000 -0.00001 0.00000 -0.00001 2.65013 R14 2.65022 -0.00001 -0.00012 0.00000 -0.00012 2.65010 R15 2.63569 -0.00000 -0.00000 0.00000 -0.00000 2.63569 R16 2.05266 0.00004 0.00013 0.00000 0.00013 2.05278 R17 2.63750 0.00002 0.00004 0.00000 0.00004 2.63754 R18 2.05412 -0.00000 -0.00001 0.00000 -0.00001 2.05411 R19 2.63754 0.00000 -0.00002 0.00000 -0.00002 2.63752 R20 2.05383 -0.00000 -0.00001 0.00000 -0.00001 2.05382 R21 2.63570 -0.00001 0.00002 0.00000 0.00002 2.63572 R22 2.05412 -0.00000 -0.00002 0.00000 -0.00002 2.05410 R23 2.05276 0.00000 0.00004 0.00000 0.00004 2.05280 R24 2.65011 0.00004 -0.00002 0.00000 -0.00002 2.65008 R25 2.65014 -0.00001 0.00000 0.00000 0.00000 2.65015 R26 2.63567 -0.00000 0.00003 0.00000 0.00003 2.63570 R27 2.05278 -0.00001 0.00001 0.00000 0.00001 2.05279 R28 2.63756 -0.00000 -0.00002 0.00000 -0.00002 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-0.00000 0.00004 0.00000 0.00004 -3.14154 D139 -3.13917 0.00000 -0.00004 0.00000 -0.00004 -3.13920 D140 0.00007 -0.00000 -0.00006 0.00000 -0.00006 0.00001 D141 -0.00471 -0.00000 -0.00005 0.00000 -0.00005 -0.00476 D142 3.13334 -0.00000 -0.00021 0.00000 -0.00021 3.13313 D143 3.13923 -0.00000 -0.00003 0.00000 -0.00003 3.13920 D144 -0.00591 -0.00000 -0.00018 0.00000 -0.00018 -0.00609 D145 -3.13897 -0.00000 0.00030 0.00000 0.00030 -3.13867 D146 0.00627 -0.00000 0.00020 0.00000 0.00020 0.00647 D147 0.00229 0.00001 0.00038 0.00000 0.00038 0.00267 D148 -3.13566 0.00001 0.00028 0.00000 0.00028 -3.13538 D149 -3.13949 0.00000 -0.00021 0.00000 -0.00021 -3.13970 D150 0.00570 0.00001 0.00000 0.00000 0.00000 0.00571 D151 0.00243 -0.00000 -0.00028 0.00000 -0.00028 0.00215 D152 -3.13556 -0.00000 -0.00007 0.00000 -0.00007 -3.13563 D153 -0.00476 -0.00000 -0.00016 0.00000 -0.00016 -0.00492 D154 3.13934 -0.00000 -0.00026 0.00000 -0.00026 3.13908 D155 3.13317 -0.00001 -0.00006 0.00000 -0.00006 3.13311 D156 -0.00591 -0.00000 -0.00016 0.00000 -0.00016 -0.00607 D157 0.00247 -0.00000 -0.00016 0.00000 -0.00016 0.00230 D158 -3.13911 -0.00000 -0.00015 0.00000 -0.00015 -3.13925 D159 3.14154 -0.00000 -0.00006 0.00000 -0.00006 3.14148 D160 -0.00003 -0.00000 -0.00005 0.00000 -0.00005 -0.00008 D161 0.00222 0.00001 0.00026 0.00000 0.00026 0.00248 D162 3.14143 0.00000 0.00027 0.00000 0.00027 -3.14148 D163 -3.13939 0.00000 0.00025 0.00000 0.00025 -3.13915 D164 -0.00018 0.00000 0.00025 0.00000 0.00025 0.00007 D165 -0.00471 -0.00000 -0.00004 0.00000 -0.00004 -0.00474 D166 3.13327 -0.00000 -0.00025 0.00000 -0.00025 3.13302 D167 3.13925 -0.00000 -0.00004 0.00000 -0.00004 3.13921 D168 -0.00596 -0.00000 -0.00025 0.00000 -0.00025 -0.00621 D169 -3.13954 0.00001 0.00040 0.00000 0.00040 -3.13914 D170 0.00607 0.00001 0.00009 0.00000 0.00009 0.00616 D171 0.00215 0.00001 0.00028 0.00000 0.00028 0.00244 D172 -3.13542 0.00000 -0.00002 0.00000 -0.00002 -3.13544 D173 -3.13859 -0.00001 -0.00066 0.00000 -0.00066 -3.13925 D174 0.00660 -0.00001 -0.00062 0.00000 -0.00062 0.00598 D175 0.00291 -0.00001 -0.00055 0.00000 -0.00055 0.00236 D176 -3.13509 -0.00000 -0.00051 0.00000 -0.00051 -3.13560 D177 -0.00498 0.00000 0.00017 0.00000 0.00017 -0.00481 D178 3.13924 -0.00000 -0.00002 0.00000 -0.00002 3.13923 D179 3.13257 0.00001 0.00048 0.00000 0.00048 3.13305 D180 -0.00638 0.00000 0.00029 0.00000 0.00029 -0.00609 D181 0.00272 -0.00001 -0.00037 0.00000 -0.00037 0.00235 D182 -3.13897 -0.00000 -0.00027 0.00000 -0.00027 -3.13924 D183 -3.14152 -0.00000 -0.00018 0.00000 -0.00018 3.14148 D184 -0.00002 0.00000 -0.00008 0.00000 -0.00008 -0.00010 D185 0.00230 0.00000 0.00011 0.00000 0.00011 0.00241 D186 3.14134 0.00000 0.00026 0.00000 0.00026 -3.14159 D187 -3.13919 -0.00000 0.00001 0.00000 0.00001 -3.13919 D188 -0.00015 0.00000 0.00015 0.00000 0.00015 -0.00000 D189 -0.00516 0.00001 0.00036 0.00000 0.00036 -0.00480 D190 3.13282 0.00000 0.00032 0.00000 0.00032 3.13314 D191 3.13898 0.00001 0.00021 0.00000 0.00021 3.13918 D192 -0.00623 -0.00000 0.00017 0.00000 0.00017 -0.00606 Item Value Threshold Converged? Maximum Force 0.000132 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.030166 0.001800 NO RMS Displacement 0.006619 0.001200 NO Predicted change in Energy=-2.266832D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C42H30 Framework group C1[X(C42H30)] Deg. of freedom 210 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.409344 -0.095686 -0.000188 2 6 0 0.621816 -1.268379 0.000378 3 6 0 -0.787524 -1.172731 -0.000126 4 6 0 -1.409358 0.095630 0.000079 5 6 0 -0.621828 1.268321 0.000563 6 6 0 0.787527 1.172640 -0.000279 7 6 0 1.624052 2.418454 -0.001582 8 6 0 1.648784 3.265049 -1.119331 9 6 0 2.428362 4.421578 -1.123197 10 6 0 3.193981 4.755762 -0.005075 11 6 0 3.175616 3.922980 1.114820 12 6 0 2.399815 2.763885 1.114447 13 1 0 2.396465 2.116232 1.986555 14 1 0 3.767980 4.173659 1.991063 15 1 0 3.800014 5.657944 -0.006429 16 1 0 2.435142 5.062973 -2.000753 17 1 0 1.049217 3.015211 -1.990032 18 6 0 -1.282294 2.615782 0.002575 19 6 0 -2.004280 3.063524 -1.113171 20 6 0 -2.616376 4.316789 -1.112790 21 6 0 -2.521947 5.143821 0.007546 22 6 0 -1.808464 4.708607 1.125398 23 6 0 -1.192342 3.457313 1.120811 24 1 0 -0.632082 3.128192 1.991328 25 1 0 -1.728445 5.344551 2.003300 26 1 0 -3.000480 6.119634 0.009448 27 1 0 -3.169475 4.645710 -1.988821 28 1 0 -2.088631 2.421816 -1.985592 29 6 0 -2.906540 0.197181 -0.000880 30 6 0 -3.593286 0.695418 1.115719 31 6 0 -4.984999 0.787495 1.116621 32 6 0 -5.715704 0.387653 -0.003318 33 6 0 -5.043746 -0.107315 -1.122043 34 6 0 -3.652341 -0.203944 -1.118710 35 1 0 -3.136394 -0.597600 -1.989832 36 1 0 -5.602824 -0.421646 -1.999634 37 1 0 -6.800047 0.461187 -0.004247 38 1 0 -5.498061 1.174455 1.993302 39 1 0 -3.030481 1.015870 1.987834 40 6 0 -1.624063 -2.418503 -0.001393 41 6 0 -1.647442 -3.266096 -1.118431 42 6 0 -2.427163 -4.422539 -1.122302 43 6 0 -3.194347 -4.755617 -0.004926 44 6 0 -3.177393 -3.921809 1.114235 45 6 0 -2.401392 -2.762862 1.113912 46 1 0 -2.399155 -2.114458 1.985460 47 1 0 -3.770995 -4.171612 1.989891 48 1 0 -3.800501 -5.657717 -0.006283 49 1 0 -2.432882 -5.064688 -1.999315 50 1 0 -1.046838 -3.017083 -1.988655 51 6 0 1.282361 -2.615764 0.002324 52 6 0 1.191137 -3.457932 1.119986 53 6 0 1.807444 -4.709124 1.124648 54 6 0 2.522344 -5.143623 0.007413 55 6 0 2.617955 -4.315995 -1.112390 56 6 0 2.005697 -3.062807 -1.112824 57 1 0 2.090954 -2.420613 -1.984812 58 1 0 3.172126 -4.644391 -1.987940 59 1 0 3.001065 -6.119344 0.009390 60 1 0 1.726462 -5.345565 2.002101 61 1 0 0.629687 -3.129382 1.989956 62 6 0 2.906555 -0.197252 -0.000745 63 6 0 3.652828 0.204134 -1.118155 64 6 0 5.044237 0.107484 -1.120919 65 6 0 5.715706 -0.387837 -0.002062 66 6 0 4.984514 -0.787957 1.117466 67 6 0 3.592810 -0.695792 1.116028 68 1 0 3.029633 -1.016393 1.987846 69 1 0 5.497191 -1.175188 1.994253 70 1 0 6.800045 -0.461433 -0.002562 71 1 0 5.603691 0.422051 -1.998185 72 1 0 3.137290 0.598018 -1.989418 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0971002 0.0970838 0.0532056 Standard basis: 6-31G(d) (6D, 7F) There are 690 symmetry adapted cartesian basis functions of A symmetry. There are 690 symmetry adapted basis functions of A symmetry. 690 basis functions, 1296 primitive gaussians, 690 cartesian basis functions 141 alpha electrons 141 beta electrons nuclear repulsion energy 4602.0042132102 Hartrees. NAtoms= 72 NActive= 72 NUniq= 72 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 690 RedAO= T EigKep= 1.37D-04 NBF= 690 NBsUse= 690 1.00D-06 EigRej= -1.00D+00 NBFU= 690 Initial guess from the checkpoint file: "/scratch/webmo-5066/610743/Gau-11051.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.998686 -0.000020 0.000103 0.051257 Ang= -5.88 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1618.55041440 A.U. after 10 cycles NFock= 10 Conv=0.50D-08 -V/T= 2.0099 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000018244 0.000005122 0.000002265 2 6 0.000002077 -0.000010012 -0.000003835 3 6 -0.000006016 -0.000014784 -0.000006156 4 6 -0.000004711 0.000007115 -0.000011517 5 6 -0.000017260 -0.000003290 0.000004644 6 6 0.000028942 -0.000025768 0.000005533 7 6 0.000005047 0.000004504 -0.000020630 8 6 0.000016387 -0.000000461 0.000006926 9 6 -0.000006439 0.000000536 -0.000006220 10 6 0.000006784 -0.000002257 -0.000000806 11 6 -0.000008651 -0.000005588 0.000014122 12 6 -0.000004078 -0.000004997 0.000008239 13 1 -0.000007509 0.000008722 0.000005408 14 1 -0.000000981 -0.000001450 -0.000001535 15 1 0.000000743 -0.000000840 -0.000001022 16 1 0.000000469 0.000001063 -0.000001278 17 1 0.000002563 0.000005013 0.000007056 18 6 -0.000014804 0.000007452 0.000013176 19 6 0.000019696 0.000002092 0.000028961 20 6 0.000004505 -0.000002597 -0.000013548 21 6 -0.000008639 -0.000000787 -0.000002167 22 6 -0.000011365 0.000009177 0.000000116 23 6 0.000005681 0.000009542 -0.000010108 24 1 -0.000001900 -0.000010674 -0.000000418 25 1 0.000000513 -0.000000788 -0.000001127 26 1 0.000001274 -0.000000747 0.000001278 27 1 0.000002261 0.000001058 0.000000407 28 1 -0.000002692 0.000004259 -0.000002667 29 6 0.000005113 -0.000001160 -0.000014564 30 6 -0.000003403 0.000000360 -0.000012539 31 6 0.000004584 0.000003610 -0.000004703 32 6 -0.000001398 0.000003206 -0.000004194 33 6 -0.000009068 -0.000002289 0.000003692 34 6 0.000001773 -0.000000670 0.000016106 35 1 0.000000773 0.000003551 -0.000003318 36 1 0.000002655 0.000001643 0.000000792 37 1 0.000000771 0.000000433 0.000000538 38 1 0.000000525 -0.000001700 -0.000000076 39 1 0.000000506 -0.000003382 -0.000005630 40 6 0.000010627 0.000014824 0.000033365 41 6 0.000000785 0.000006836 0.000001875 42 6 0.000010137 0.000000539 -0.000001840 43 6 -0.000007278 -0.000004328 -0.000001915 44 6 -0.000001381 -0.000012168 -0.000001445 45 6 -0.000003960 0.000001449 -0.000014526 46 1 0.000005482 0.000007916 -0.000007746 47 1 0.000000729 -0.000001403 0.000001488 48 1 0.000000318 0.000000129 0.000001256 49 1 -0.000001294 0.000000956 0.000000199 50 1 -0.000006390 -0.000006382 -0.000009530 51 6 0.000015503 -0.000007899 -0.000004027 52 6 -0.000009017 0.000008601 0.000003895 53 6 0.000007667 0.000012838 -0.000001720 54 6 0.000010262 -0.000001847 0.000000438 55 6 -0.000005454 -0.000001508 0.000015426 56 6 -0.000019806 0.000003705 -0.000027112 57 1 -0.000002872 -0.000001141 0.000008290 58 1 -0.000001352 0.000001568 -0.000001416 59 1 -0.000000383 0.000000673 0.000000145 60 1 -0.000000260 -0.000001131 0.000001071 61 1 -0.000007162 -0.000009105 0.000000873 62 6 0.000017046 -0.000004263 0.000017256 63 6 -0.000001120 -0.000002760 -0.000022821 64 6 0.000008333 -0.000001566 0.000000058 65 6 0.000001374 0.000001498 0.000005429 66 6 -0.000003151 0.000003689 0.000002140 67 6 0.000001822 0.000004602 -0.000001056 68 1 -0.000001348 -0.000000020 0.000008590 69 1 -0.000001122 -0.000001709 -0.000000428 70 1 -0.000000529 0.000000158 -0.000001332 71 1 -0.000002756 0.000001669 -0.000000611 72 1 0.000000066 0.000001363 0.000004530 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033365 RMS 0.000008110 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000047515 RMS 0.000008534 Search for a local minimum. Step number 31 out of a maximum of 406 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 DE= -8.25D-06 DEPred=-2.27D-07 R= 3.64D+01 TightC=F SS= 1.41D+00 RLast= 2.19D-02 DXNew= 8.4090D-02 6.5599D-02 Trust test= 3.64D+01 RLast= 2.19D-02 DXMaxT set to 6.56D-02 ITU= 1 -1 -1 1 1 -1 -1 1 0 1 0 1 -1 1 -1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00514 0.00695 0.01316 0.01839 0.01948 Eigenvalues --- 0.02283 0.02420 0.02575 0.02626 0.02640 Eigenvalues --- 0.02664 0.02673 0.02696 0.02710 0.02713 Eigenvalues --- 0.02737 0.02742 0.02747 0.02763 0.02766 Eigenvalues --- 0.02771 0.02777 0.02784 0.02789 0.02793 Eigenvalues --- 0.02798 0.02804 0.02809 0.02813 0.02816 Eigenvalues --- 0.02823 0.02826 0.02826 0.02833 0.02835 Eigenvalues --- 0.02840 0.02844 0.02850 0.02857 0.02859 Eigenvalues --- 0.02860 0.02860 0.02862 0.02863 0.02864 Eigenvalues --- 0.02866 0.02867 0.02868 0.02870 0.02872 Eigenvalues --- 0.02873 0.02874 0.02875 0.02878 0.02879 Eigenvalues --- 0.02884 0.02885 0.02887 0.02890 0.02894 Eigenvalues --- 0.02903 0.02911 0.02928 0.02941 0.02979 Eigenvalues --- 0.03163 0.03323 0.03828 0.04420 0.14550 Eigenvalues --- 0.15771 0.15857 0.15945 0.15958 0.15984 Eigenvalues --- 0.15991 0.15996 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16001 0.16002 Eigenvalues --- 0.16002 0.16006 0.16008 0.16010 0.16019 Eigenvalues --- 0.16021 0.16034 0.16049 0.16284 0.21011 Eigenvalues --- 0.21571 0.21795 0.21989 0.21993 0.21996 Eigenvalues --- 0.21998 0.22000 0.22003 0.22005 0.22005 Eigenvalues --- 0.22099 0.22101 0.22555 0.22735 0.23443 Eigenvalues --- 0.23497 0.23526 0.23548 0.23795 0.24408 Eigenvalues --- 0.24815 0.24935 0.24966 0.25001 0.25196 Eigenvalues --- 0.25581 0.26079 0.26677 0.28943 0.32926 Eigenvalues --- 0.33134 0.33157 0.33163 0.33175 0.33210 Eigenvalues --- 0.33222 0.33244 0.33247 0.33257 0.33261 Eigenvalues --- 0.33264 0.33267 0.33273 0.33275 0.33280 Eigenvalues --- 0.33280 0.33286 0.33288 0.33297 0.33324 Eigenvalues --- 0.33338 0.33341 0.33350 0.33406 0.33461 Eigenvalues --- 0.33500 0.33683 0.33783 0.34806 0.38462 Eigenvalues --- 0.40178 0.41830 0.45580 0.49079 0.49540 Eigenvalues --- 0.49822 0.49979 0.50046 0.50070 0.50198 Eigenvalues --- 0.50221 0.50291 0.50324 0.50381 0.50486 Eigenvalues --- 0.50900 0.51040 0.51892 0.52448 0.53282 Eigenvalues --- 0.53588 0.54104 0.54320 0.54823 0.55017 Eigenvalues --- 0.55303 0.55435 0.55493 0.55770 0.56189 Eigenvalues --- 0.56223 0.56320 0.56335 0.56405 0.56449 Eigenvalues --- 0.56562 0.56584 0.56694 0.56719 0.56781 Eigenvalues --- 0.56814 0.56894 0.56937 0.57064 0.57200 Eigenvalues --- 0.57246 0.57451 0.58615 0.59606 0.61623 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-1.28105653D-06. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 10 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations DidBck=F Rises=T RFO-DIIS coefs: 0.94485 0.30081 0.44728 0.22052 -0.91346 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00460876 RMS(Int)= 0.00000465 Iteration 2 RMS(Cart)= 0.00000787 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66941 -0.00001 0.00004 0.00000 0.00004 2.66945 R2 2.66934 0.00000 0.00019 -0.00000 0.00019 2.66953 R3 2.83582 -0.00002 -0.00016 0.00006 -0.00010 2.83572 R4 2.66939 0.00001 0.00009 -0.00001 0.00008 2.66948 R5 2.83570 0.00001 0.00012 -0.00002 0.00010 2.83580 R6 2.66941 0.00000 -0.00004 0.00003 -0.00001 2.66940 R7 2.83569 0.00000 0.00020 -0.00007 0.00013 2.83582 R8 2.66941 -0.00004 0.00000 0.00006 0.00006 2.66947 R9 2.83577 -0.00001 0.00001 0.00001 0.00002 2.83579 R10 2.66943 -0.00004 0.00009 0.00003 0.00011 2.66954 R11 2.83577 -0.00001 0.00001 -0.00001 0.00000 2.83577 R12 2.83574 -0.00001 0.00010 -0.00004 0.00005 2.83580 R13 2.65013 -0.00000 0.00002 0.00001 0.00004 2.65017 R14 2.65010 -0.00001 0.00008 -0.00002 0.00006 2.65016 R15 2.63569 0.00001 0.00000 0.00001 0.00001 2.63569 R16 2.05278 0.00001 -0.00006 0.00002 -0.00004 2.05274 R17 2.63754 0.00001 -0.00001 0.00002 0.00001 2.63755 R18 2.05411 0.00000 0.00001 0.00000 0.00001 2.05411 R19 2.63752 0.00001 0.00002 0.00001 0.00002 2.63755 R20 2.05382 0.00000 0.00001 0.00000 0.00001 2.05383 R21 2.63572 -0.00001 -0.00002 -0.00001 -0.00003 2.63569 R22 2.05410 0.00000 0.00001 0.00000 0.00001 2.05412 R23 2.05280 -0.00000 -0.00003 -0.00001 -0.00004 2.05276 R24 2.65008 0.00002 0.00002 0.00004 0.00007 2.65015 R25 2.65015 0.00000 0.00001 0.00001 0.00002 2.65017 R26 2.63570 0.00001 -0.00002 0.00001 -0.00000 2.63570 R27 2.05279 0.00000 -0.00000 -0.00002 -0.00002 2.05277 R28 2.63754 -0.00000 0.00002 -0.00001 0.00000 2.63755 R29 2.05411 0.00000 0.00001 0.00000 0.00001 2.05412 R30 2.63755 -0.00000 -0.00001 0.00001 -0.00000 2.63754 R31 2.05382 0.00000 0.00001 0.00000 0.00001 2.05383 R32 2.63572 -0.00001 -0.00002 -0.00001 -0.00003 2.63569 R33 2.05411 0.00000 0.00001 -0.00000 0.00001 2.05412 R34 2.05278 0.00001 -0.00001 -0.00000 -0.00001 2.05277 R35 2.65010 -0.00000 -0.00000 0.00001 0.00001 2.65011 R36 2.65011 0.00001 0.00001 0.00002 0.00003 2.65014 R37 2.63571 0.00000 -0.00000 -0.00000 -0.00001 2.63570 R38 2.05279 0.00000 -0.00002 0.00000 -0.00001 2.05278 R39 2.63755 0.00000 -0.00002 0.00002 -0.00000 2.63755 R40 2.05411 0.00000 0.00001 0.00000 0.00001 2.05412 R41 2.63755 -0.00000 0.00001 -0.00000 0.00001 2.63756 R42 2.05382 0.00000 0.00001 0.00000 0.00001 2.05383 R43 2.63572 -0.00001 -0.00002 0.00001 -0.00002 2.63570 R44 2.05410 0.00000 0.00001 -0.00000 0.00001 2.05412 R45 2.05278 0.00000 -0.00001 0.00000 -0.00001 2.05278 R46 2.65016 -0.00001 -0.00000 -0.00001 -0.00001 2.65015 R47 2.65015 -0.00002 -0.00000 -0.00003 -0.00003 2.65012 R48 2.63570 0.00000 -0.00001 0.00000 -0.00001 2.63570 R49 2.05279 0.00000 -0.00005 0.00002 -0.00003 2.05276 R50 2.63753 0.00001 -0.00001 0.00002 0.00001 2.63754 R51 2.05411 0.00000 0.00001 0.00000 0.00001 2.05411 R52 2.63754 0.00001 0.00000 0.00001 0.00001 2.63755 R53 2.05382 0.00000 0.00001 0.00000 0.00001 2.05383 R54 2.63570 -0.00001 0.00001 -0.00000 0.00001 2.63571 R55 2.05411 0.00000 0.00001 0.00000 0.00001 2.05412 R56 2.05279 -0.00000 -0.00001 -0.00001 -0.00002 2.05277 R57 2.65016 0.00001 -0.00005 0.00002 -0.00003 2.65013 R58 2.65008 0.00002 0.00011 -0.00001 0.00010 2.65018 R59 2.63570 -0.00001 0.00003 -0.00001 0.00001 2.63572 R60 2.05279 0.00000 -0.00000 -0.00001 -0.00001 2.05277 R61 2.63756 -0.00001 -0.00007 0.00003 -0.00004 2.63752 R62 2.05411 0.00000 0.00001 -0.00000 0.00001 2.05412 R63 2.63755 -0.00001 0.00003 -0.00002 0.00001 2.63756 R64 2.05382 0.00000 0.00001 0.00000 0.00001 2.05383 R65 2.63570 0.00001 -0.00005 0.00003 -0.00002 2.63569 R66 2.05410 0.00000 0.00001 0.00000 0.00001 2.05412 R67 2.05281 -0.00001 -0.00004 -0.00001 -0.00004 2.05277 R68 2.65009 0.00001 0.00004 0.00002 0.00006 2.65016 R69 2.65012 -0.00000 -0.00001 0.00000 -0.00000 2.65011 R70 2.63572 -0.00001 -0.00003 0.00000 -0.00003 2.63569 R71 2.05279 0.00000 -0.00001 0.00000 -0.00001 2.05278 R72 2.63754 0.00000 0.00001 0.00000 0.00001 2.63755 R73 2.05411 0.00000 0.00001 0.00000 0.00001 2.05412 R74 2.63756 0.00000 -0.00001 0.00001 -0.00000 2.63756 R75 2.05382 0.00000 0.00001 0.00000 0.00001 2.05383 R76 2.63570 0.00000 -0.00002 0.00001 -0.00001 2.63569 R77 2.05411 0.00000 0.00001 0.00000 0.00001 2.05412 R78 2.05279 0.00001 -0.00001 -0.00000 -0.00001 2.05277 A1 2.09438 -0.00000 0.00001 0.00002 0.00003 2.09441 A2 2.09444 0.00000 -0.00013 -0.00006 -0.00019 2.09425 A3 2.09436 -0.00000 0.00012 0.00005 0.00016 2.09452 A4 2.09441 -0.00001 -0.00003 0.00002 -0.00001 2.09440 A5 2.09440 0.00001 0.00002 -0.00000 0.00002 2.09442 A6 2.09437 0.00001 0.00001 -0.00002 -0.00001 2.09436 A7 2.09439 -0.00000 0.00001 -0.00001 -0.00000 2.09439 A8 2.09438 0.00001 0.00003 -0.00001 0.00002 2.09439 A9 2.09442 -0.00000 -0.00004 0.00002 -0.00002 2.09440 A10 2.09438 0.00000 0.00007 -0.00001 0.00006 2.09444 A11 2.09435 0.00003 0.00011 -0.00007 0.00004 2.09439 A12 2.09445 -0.00004 -0.00018 0.00008 -0.00010 2.09436 A13 2.09439 0.00001 -0.00002 0.00001 -0.00001 2.09438 A14 2.09447 -0.00000 -0.00015 0.00004 -0.00010 2.09437 A15 2.09432 -0.00000 0.00017 -0.00005 0.00012 2.09444 A16 2.09441 0.00000 -0.00004 -0.00002 -0.00006 2.09435 A17 2.09444 0.00000 -0.00008 0.00002 -0.00006 2.09438 A18 2.09433 -0.00001 0.00012 0.00000 0.00012 2.09445 A19 2.10796 0.00003 0.00026 0.00001 0.00027 2.10823 A20 2.10851 -0.00005 -0.00020 -0.00003 -0.00023 2.10829 A21 2.06671 0.00002 -0.00006 0.00001 -0.00004 2.06667 A22 2.10905 -0.00002 0.00002 -0.00001 0.00002 2.10907 A23 2.08320 0.00000 0.00007 -0.00004 0.00004 2.08324 A24 2.09092 0.00001 -0.00010 0.00004 -0.00005 2.09087 A25 2.09777 -0.00000 0.00002 -0.00001 0.00001 2.09779 A26 2.08864 0.00000 -0.00003 0.00000 -0.00003 2.08862 A27 2.09677 0.00000 0.00001 0.00001 0.00001 2.09678 A28 2.08600 0.00000 -0.00002 0.00000 -0.00002 2.08598 A29 2.09859 -0.00000 0.00001 0.00000 0.00001 2.09861 A30 2.09860 -0.00000 0.00001 -0.00001 0.00001 2.09860 A31 2.09781 -0.00001 0.00001 -0.00000 0.00001 2.09783 A32 2.09675 0.00000 -0.00001 0.00000 -0.00000 2.09675 A33 2.08862 0.00000 -0.00001 -0.00000 -0.00001 2.08861 A34 2.10901 -0.00000 0.00003 -0.00000 0.00002 2.10903 A35 2.08328 -0.00001 -0.00002 0.00001 -0.00001 2.08326 A36 2.09089 0.00001 -0.00001 -0.00000 -0.00001 2.09088 A37 2.10856 0.00000 -0.00037 0.00013 -0.00024 2.10832 A38 2.10791 -0.00000 0.00035 -0.00008 0.00027 2.10818 A39 2.06672 -0.00000 0.00002 -0.00005 -0.00003 2.06669 A40 2.10902 -0.00000 -0.00002 0.00003 0.00000 2.10902 A41 2.08328 0.00000 -0.00003 0.00002 -0.00001 2.08327 A42 2.09088 0.00000 0.00006 -0.00005 0.00001 2.09089 A43 2.09782 -0.00000 0.00001 -0.00001 0.00000 2.09782 A44 2.08862 0.00000 -0.00000 -0.00000 -0.00001 2.08861 A45 2.09674 0.00000 -0.00001 0.00001 0.00000 2.09674 A46 2.08599 0.00000 0.00000 -0.00001 -0.00000 2.08598 A47 2.09860 -0.00000 0.00000 -0.00000 0.00000 2.09860 A48 2.09860 -0.00000 -0.00000 0.00001 0.00000 2.09861 A49 2.09777 0.00001 0.00001 0.00001 0.00002 2.09779 A50 2.09677 -0.00000 0.00000 -0.00000 -0.00000 2.09677 A51 2.08864 -0.00000 -0.00001 -0.00001 -0.00002 2.08862 A52 2.10904 0.00000 -0.00001 0.00002 0.00001 2.10905 A53 2.08319 0.00001 0.00002 0.00002 0.00003 2.08323 A54 2.09095 -0.00001 -0.00001 -0.00004 -0.00005 2.09090 A55 2.10844 -0.00001 -0.00021 -0.00002 -0.00023 2.10821 A56 2.10801 0.00000 0.00021 0.00004 0.00025 2.10826 A57 2.06673 0.00000 -0.00000 -0.00002 -0.00002 2.06671 A58 2.10901 -0.00001 0.00002 0.00001 0.00003 2.10904 A59 2.08326 0.00000 -0.00009 0.00002 -0.00007 2.08319 A60 2.09090 0.00000 0.00008 -0.00004 0.00004 2.09095 A61 2.09781 0.00000 -0.00002 0.00000 -0.00002 2.09779 A62 2.08863 -0.00000 -0.00001 0.00000 -0.00001 2.08862 A63 2.09674 0.00000 0.00003 -0.00001 0.00002 2.09677 A64 2.08598 0.00000 0.00000 -0.00001 -0.00000 2.08598 A65 2.09859 -0.00000 0.00001 0.00000 0.00001 2.09860 A66 2.09861 -0.00000 -0.00001 0.00000 -0.00001 2.09860 A67 2.09778 -0.00000 0.00002 0.00000 0.00002 2.09780 A68 2.09677 -0.00000 -0.00003 0.00000 -0.00002 2.09675 A69 2.08863 0.00000 0.00001 -0.00000 0.00000 2.08863 A70 2.10903 -0.00000 -0.00002 0.00001 -0.00001 2.10902 A71 2.08320 0.00000 0.00003 -0.00001 0.00002 2.08323 A72 2.09095 -0.00000 -0.00001 -0.00000 -0.00002 2.09093 A73 2.10799 0.00002 0.00001 0.00009 0.00010 2.10809 A74 2.10852 -0.00004 -0.00001 -0.00012 -0.00013 2.10839 A75 2.06668 0.00002 0.00001 0.00002 0.00003 2.06671 A76 2.10906 -0.00001 0.00001 -0.00002 -0.00001 2.10905 A77 2.08326 -0.00000 -0.00003 -0.00003 -0.00006 2.08320 A78 2.09086 0.00002 0.00002 0.00005 0.00007 2.09092 A79 2.09778 -0.00000 -0.00001 0.00001 -0.00001 2.09777 A80 2.08863 0.00000 0.00000 -0.00001 -0.00000 2.08863 A81 2.09677 0.00000 0.00001 0.00000 0.00001 2.09678 A82 2.08598 0.00000 0.00001 -0.00000 0.00001 2.08599 A83 2.09861 -0.00000 0.00000 -0.00000 0.00000 2.09861 A84 2.09860 -0.00000 -0.00001 0.00000 -0.00001 2.09859 A85 2.09783 -0.00001 0.00000 -0.00001 -0.00001 2.09782 A86 2.09674 0.00000 -0.00000 0.00001 0.00001 2.09675 A87 2.08861 0.00001 0.00000 0.00000 0.00000 2.08861 A88 2.10902 0.00000 -0.00002 0.00001 -0.00001 2.10901 A89 2.08330 -0.00001 0.00001 -0.00003 -0.00002 2.08327 A90 2.09087 0.00001 0.00001 0.00002 0.00003 2.09090 A91 2.10785 0.00001 0.00060 -0.00017 0.00043 2.10828 A92 2.10860 0.00000 -0.00053 0.00018 -0.00035 2.10824 A93 2.06673 -0.00001 -0.00007 -0.00001 -0.00008 2.06666 A94 2.10904 0.00000 0.00004 -0.00001 0.00003 2.10907 A95 2.08317 0.00001 0.00008 -0.00000 0.00008 2.08325 A96 2.09097 -0.00001 -0.00012 0.00001 -0.00011 2.09086 A97 2.09776 0.00001 0.00003 0.00001 0.00003 2.09780 A98 2.08866 -0.00000 -0.00006 0.00002 -0.00004 2.08861 A99 2.09676 -0.00000 0.00003 -0.00002 0.00001 2.09677 A100 2.08599 0.00000 -0.00003 0.00001 -0.00003 2.08597 A101 2.09859 0.00000 0.00002 -0.00000 0.00002 2.09862 A102 2.09860 -0.00000 0.00001 -0.00001 0.00000 2.09860 A103 2.09782 -0.00000 0.00002 -0.00002 0.00000 2.09782 A104 2.09673 0.00000 0.00000 0.00000 0.00001 2.09674 A105 2.08863 -0.00000 -0.00002 0.00001 -0.00001 2.08862 A106 2.10900 0.00000 0.00002 0.00002 0.00004 2.10904 A107 2.08328 0.00000 -0.00000 0.00000 -0.00000 2.08327 A108 2.09090 -0.00000 -0.00002 -0.00002 -0.00003 2.09087 A109 2.10814 -0.00001 -0.00024 0.00017 -0.00007 2.10807 A110 2.10830 0.00000 0.00027 -0.00016 0.00012 2.10842 A111 2.06675 0.00000 -0.00003 -0.00001 -0.00004 2.06670 A112 2.10903 0.00000 0.00001 -0.00000 0.00001 2.10904 A113 2.08324 -0.00000 -0.00006 0.00002 -0.00004 2.08320 A114 2.09091 0.00000 0.00005 -0.00001 0.00003 2.09095 A115 2.09779 -0.00000 -0.00000 0.00001 0.00001 2.09779 A116 2.08862 0.00000 0.00001 0.00000 0.00001 2.08863 A117 2.09677 -0.00000 -0.00000 -0.00001 -0.00001 2.09676 A118 2.08598 0.00000 0.00000 -0.00000 0.00000 2.08598 A119 2.09861 -0.00000 0.00000 -0.00001 -0.00000 2.09861 A120 2.09859 -0.00000 -0.00001 0.00001 0.00000 2.09859 A121 2.09782 -0.00000 -0.00001 -0.00001 -0.00001 2.09780 A122 2.09675 -0.00000 0.00001 0.00001 0.00001 2.09676 A123 2.08862 0.00000 0.00000 0.00000 0.00000 2.08862 A124 2.10900 -0.00000 0.00003 0.00001 0.00004 2.10904 A125 2.08327 0.00000 -0.00012 0.00004 -0.00008 2.08319 A126 2.09091 0.00000 0.00009 -0.00005 0.00004 2.09095 D1 0.00080 -0.00000 -0.00046 -0.00015 -0.00061 0.00019 D2 -3.14017 -0.00000 -0.00138 0.00011 -0.00127 -3.14144 D3 -3.14075 -0.00000 0.00041 -0.00054 -0.00013 -3.14088 D4 0.00146 -0.00000 -0.00051 -0.00028 -0.00079 0.00067 D5 0.00030 -0.00001 -0.00007 -0.00003 -0.00010 0.00020 D6 -3.14105 -0.00001 -0.00016 -0.00007 -0.00023 -3.14129 D7 -3.14133 -0.00001 -0.00093 0.00036 -0.00057 3.14128 D8 0.00050 -0.00001 -0.00103 0.00031 -0.00071 -0.00021 D9 1.95472 0.00002 0.00245 0.00061 0.00306 1.95778 D10 -1.18685 0.00002 0.00239 0.00065 0.00305 -1.18381 D11 -1.18683 0.00002 0.00331 0.00022 0.00353 -1.18330 D12 1.95478 0.00002 0.00326 0.00026 0.00352 1.95830 D13 -0.00104 0.00001 0.00034 0.00026 0.00060 -0.00045 D14 3.14016 0.00001 0.00027 0.00051 0.00078 3.14094 D15 3.13993 0.00001 0.00126 -0.00000 0.00126 3.14118 D16 -0.00206 0.00001 0.00119 0.00026 0.00144 -0.00062 D17 1.95559 0.00001 0.00213 0.00019 0.00232 1.95791 D18 -1.18574 0.00001 0.00212 0.00004 0.00216 -1.18358 D19 -1.18538 0.00001 0.00121 0.00045 0.00166 -1.18372 D20 1.95647 0.00001 0.00120 0.00030 0.00150 1.95797 D21 0.00018 -0.00001 0.00031 -0.00018 0.00012 0.00031 D22 3.14127 -0.00001 0.00062 0.00017 0.00079 -3.14113 D23 -3.14101 -0.00001 0.00038 -0.00044 -0.00006 -3.14108 D24 0.00007 -0.00001 0.00069 -0.00009 0.00061 0.00068 D25 -1.18518 0.00001 0.00137 0.00014 0.00151 -1.18367 D26 1.95677 0.00000 0.00114 0.00007 0.00121 1.95799 D27 1.95602 0.00001 0.00130 0.00040 0.00170 1.95771 D28 -1.18522 0.00000 0.00107 0.00033 0.00140 -1.18382 D29 0.00092 -0.00000 -0.00084 0.00001 -0.00083 0.00009 D30 -3.14021 -0.00001 -0.00127 0.00026 -0.00101 -3.14122 D31 -3.14017 -0.00000 -0.00115 -0.00035 -0.00150 3.14152 D32 0.00189 -0.00000 -0.00158 -0.00010 -0.00168 0.00021 D33 1.95477 0.00002 0.00290 -0.00014 0.00276 1.95752 D34 -1.18688 0.00002 0.00295 -0.00001 0.00293 -1.18395 D35 -1.18734 0.00002 0.00321 0.00022 0.00343 -1.18391 D36 1.95420 0.00002 0.00326 0.00034 0.00360 1.95780 D37 -0.00116 0.00001 0.00072 0.00010 0.00082 -0.00034 D38 3.14019 0.00002 0.00081 0.00014 0.00095 3.14115 D39 3.13997 0.00002 0.00115 -0.00015 0.00100 3.14097 D40 -0.00186 0.00002 0.00124 -0.00011 0.00114 -0.00073 D41 -1.18716 0.00002 0.00488 -0.00043 0.00444 -1.18272 D42 1.95419 0.00002 0.00495 -0.00033 0.00462 1.95881 D43 1.95490 0.00001 0.00444 -0.00018 0.00426 1.95916 D44 -1.18693 0.00002 0.00451 -0.00007 0.00444 -1.18249 D45 1.95439 0.00002 0.00505 -0.00013 0.00492 1.95931 D46 -1.18700 0.00002 0.00499 -0.00011 0.00488 -1.18212 D47 -1.18697 0.00002 0.00495 -0.00017 0.00478 -1.18218 D48 1.95483 0.00002 0.00490 -0.00015 0.00474 1.95957 D49 -3.13883 -0.00000 -0.00005 0.00001 -0.00004 -3.13887 D50 0.00633 -0.00000 -0.00025 0.00015 -0.00010 0.00623 D51 0.00256 -0.00000 0.00000 -0.00001 -0.00000 0.00256 D52 -3.13546 0.00000 -0.00019 0.00013 -0.00006 -3.13552 D53 -3.13949 0.00000 0.00008 -0.00003 0.00005 -3.13945 D54 0.00572 0.00001 0.00014 -0.00000 0.00014 0.00586 D55 0.00230 0.00000 0.00002 -0.00001 0.00001 0.00231 D56 -3.13567 0.00001 0.00008 0.00001 0.00010 -3.13558 D57 -0.00489 -0.00000 -0.00007 0.00001 -0.00006 -0.00495 D58 3.13908 0.00000 -0.00005 0.00007 0.00002 3.13910 D59 3.13311 -0.00000 0.00012 -0.00012 0.00000 3.13311 D60 -0.00610 -0.00000 0.00015 -0.00007 0.00008 -0.00602 D61 0.00232 0.00000 0.00012 0.00000 0.00012 0.00243 D62 -3.13922 0.00000 0.00006 0.00000 0.00006 -3.13916 D63 3.14152 0.00000 0.00009 -0.00006 0.00003 3.14155 D64 -0.00002 -0.00000 0.00003 -0.00006 -0.00002 -0.00004 D65 0.00251 -0.00000 -0.00009 -0.00002 -0.00011 0.00240 D66 -3.14152 -0.00000 -0.00015 0.00003 -0.00011 3.14155 D67 -3.13914 -0.00000 -0.00004 -0.00002 -0.00006 -3.13920 D68 0.00001 -0.00000 -0.00009 0.00003 -0.00006 -0.00004 D69 -0.00485 0.00000 0.00003 0.00002 0.00005 -0.00480 D70 3.13310 -0.00000 -0.00004 -0.00000 -0.00004 3.13306 D71 3.13916 0.00000 0.00008 -0.00003 0.00005 3.13921 D72 -0.00607 -0.00000 0.00001 -0.00005 -0.00004 -0.00611 D73 -3.13960 0.00001 0.00022 0.00015 0.00038 -3.13922 D74 0.00582 0.00000 0.00018 -0.00001 0.00017 0.00599 D75 0.00223 0.00000 0.00015 0.00005 0.00020 0.00243 D76 -3.13554 -0.00000 0.00011 -0.00012 -0.00000 -3.13554 D77 -3.13880 -0.00001 -0.00024 -0.00013 -0.00036 -3.13916 D78 0.00628 -0.00001 -0.00004 -0.00008 -0.00011 0.00617 D79 0.00256 -0.00001 -0.00017 -0.00002 -0.00019 0.00237 D80 -3.13554 -0.00000 0.00003 0.00003 0.00006 -3.13548 D81 -0.00473 -0.00000 -0.00004 -0.00004 -0.00008 -0.00481 D82 3.13920 -0.00000 -0.00002 -0.00004 -0.00006 3.13914 D83 3.13302 0.00000 0.00000 0.00013 0.00013 3.13315 D84 -0.00624 0.00000 0.00002 0.00013 0.00015 -0.00610 D85 0.00241 -0.00000 -0.00007 0.00000 -0.00006 0.00234 D86 -3.13923 0.00000 -0.00003 0.00003 0.00001 -3.13922 D87 -3.14153 -0.00000 -0.00008 0.00000 -0.00008 3.14158 D88 0.00002 0.00000 -0.00004 0.00003 -0.00001 0.00001 D89 0.00234 0.00000 0.00005 0.00003 0.00008 0.00242 D90 3.14153 0.00000 0.00004 -0.00000 0.00004 3.14157 D91 -3.13921 -0.00000 0.00001 -0.00001 0.00001 -3.13920 D92 -0.00001 -0.00000 0.00001 -0.00004 -0.00003 -0.00004 D93 -0.00487 0.00000 0.00007 -0.00001 0.00005 -0.00481 D94 3.13322 -0.00000 -0.00013 -0.00007 -0.00020 3.13302 D95 3.13912 0.00000 0.00007 0.00001 0.00009 3.13920 D96 -0.00598 -0.00000 -0.00013 -0.00004 -0.00016 -0.00615 D97 -3.13924 -0.00000 0.00014 0.00006 0.00020 -3.13904 D98 0.00601 0.00000 0.00021 0.00015 0.00036 0.00637 D99 0.00241 -0.00000 0.00009 -0.00006 0.00003 0.00244 D100 -3.13553 0.00000 0.00016 0.00003 0.00019 -3.13534 D101 -3.13909 0.00000 -0.00006 -0.00013 -0.00019 -3.13927 D102 0.00621 0.00000 0.00013 -0.00018 -0.00005 0.00617 D103 0.00245 -0.00000 -0.00001 -0.00001 -0.00002 0.00243 D104 -3.13543 -0.00000 0.00018 -0.00006 0.00012 -3.13531 D105 -0.00486 0.00000 -0.00010 0.00008 -0.00002 -0.00488 D106 3.13914 0.00000 -0.00004 0.00005 0.00001 3.13915 D107 3.13306 -0.00000 -0.00016 -0.00002 -0.00018 3.13288 D108 -0.00612 -0.00000 -0.00011 -0.00005 -0.00016 -0.00628 D109 0.00242 -0.00000 0.00002 -0.00002 -0.00000 0.00242 D110 -3.13918 -0.00000 0.00006 -0.00004 0.00002 -3.13916 D111 3.14159 -0.00000 -0.00004 0.00001 -0.00003 3.14156 D112 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00002 D113 0.00240 -0.00000 0.00006 -0.00005 0.00001 0.00241 D114 3.14150 0.00000 0.00000 0.00003 0.00003 3.14154 D115 -3.13919 -0.00000 0.00002 -0.00003 -0.00001 -3.13919 D116 -0.00008 0.00000 -0.00004 0.00005 0.00001 -0.00007 D117 -0.00487 0.00000 -0.00007 0.00006 -0.00001 -0.00488 D118 3.13299 0.00000 -0.00026 0.00011 -0.00015 3.13285 D119 3.13920 0.00000 -0.00001 -0.00002 -0.00003 3.13917 D120 -0.00612 0.00000 -0.00020 0.00003 -0.00017 -0.00629 D121 -3.13871 -0.00001 -0.00023 -0.00004 -0.00027 -3.13898 D122 0.00630 -0.00000 0.00003 -0.00003 0.00000 0.00630 D123 0.00253 -0.00000 -0.00001 0.00003 0.00002 0.00255 D124 -3.13565 0.00000 0.00025 0.00004 0.00029 -3.13536 D125 -3.13969 0.00001 0.00026 0.00007 0.00033 -3.13936 D126 0.00559 0.00001 0.00019 0.00015 0.00034 0.00593 D127 0.00226 0.00000 0.00004 0.00000 0.00004 0.00230 D128 -3.13565 0.00000 -0.00003 0.00008 0.00005 -3.13560 D129 -0.00484 -0.00000 -0.00005 -0.00004 -0.00009 -0.00493 D130 3.13906 0.00000 0.00006 0.00002 0.00008 3.13914 D131 3.13333 -0.00001 -0.00031 -0.00005 -0.00036 3.13297 D132 -0.00597 -0.00000 -0.00020 0.00001 -0.00019 -0.00615 D133 0.00231 0.00000 0.00008 0.00002 0.00010 0.00241 D134 -3.13923 0.00000 0.00000 0.00004 0.00004 -3.13919 D135 -3.14159 -0.00000 -0.00003 -0.00005 -0.00008 3.14152 D136 0.00005 -0.00000 -0.00010 -0.00003 -0.00013 -0.00008 D137 0.00244 -0.00000 -0.00005 0.00001 -0.00004 0.00240 D138 -3.14154 -0.00000 -0.00006 -0.00001 -0.00007 3.14158 D139 -3.13920 0.00000 0.00002 -0.00001 0.00002 -3.13919 D140 0.00001 -0.00000 0.00002 -0.00003 -0.00002 -0.00001 D141 -0.00476 -0.00000 -0.00001 -0.00002 -0.00003 -0.00479 D142 3.13313 -0.00000 0.00006 -0.00010 -0.00004 3.13309 D143 3.13920 -0.00000 -0.00000 0.00000 0.00000 3.13920 D144 -0.00609 -0.00000 0.00006 -0.00007 -0.00001 -0.00610 D145 -3.13867 -0.00001 -0.00027 -0.00020 -0.00047 -3.13914 D146 0.00647 -0.00001 -0.00023 -0.00010 -0.00033 0.00614 D147 0.00267 -0.00001 -0.00027 -0.00005 -0.00032 0.00235 D148 -3.13538 -0.00000 -0.00022 0.00005 -0.00017 -3.13555 D149 -3.13970 0.00001 0.00022 0.00020 0.00042 -3.13927 D150 0.00571 0.00000 0.00005 0.00016 0.00022 0.00592 D151 0.00215 0.00001 0.00022 0.00005 0.00026 0.00242 D152 -3.13563 -0.00000 0.00005 0.00001 0.00006 -3.13557 D153 -0.00492 0.00000 0.00012 0.00002 0.00014 -0.00478 D154 3.13908 0.00000 0.00014 0.00001 0.00016 3.13923 D155 3.13311 0.00000 0.00008 -0.00008 -0.00001 3.13311 D156 -0.00607 -0.00000 0.00010 -0.00009 0.00001 -0.00607 D157 0.00230 0.00000 0.00008 0.00002 0.00010 0.00240 D158 -3.13925 -0.00000 0.00008 -0.00005 0.00004 -3.13922 D159 3.14148 0.00000 0.00006 0.00002 0.00008 3.14156 D160 -0.00008 0.00000 0.00006 -0.00004 0.00002 -0.00006 D161 0.00248 -0.00000 -0.00012 -0.00002 -0.00015 0.00233 D162 -3.14148 -0.00000 -0.00013 -0.00002 -0.00015 3.14155 D163 -3.13915 -0.00000 -0.00013 0.00004 -0.00009 -3.13924 D164 0.00007 0.00000 -0.00014 0.00005 -0.00009 -0.00002 D165 -0.00474 -0.00000 -0.00003 -0.00001 -0.00004 -0.00478 D166 3.13302 0.00001 0.00015 0.00002 0.00017 3.13319 D167 3.13921 -0.00000 -0.00002 -0.00002 -0.00003 3.13918 D168 -0.00621 0.00000 0.00016 0.00002 0.00017 -0.00604 D169 -3.13914 0.00000 -0.00022 0.00009 -0.00013 -3.13927 D170 0.00616 -0.00000 -0.00006 0.00005 -0.00001 0.00615 D171 0.00244 0.00000 -0.00017 0.00005 -0.00012 0.00231 D172 -3.13544 -0.00000 -0.00001 0.00001 -0.00000 -3.13545 D173 -3.13925 -0.00000 0.00038 -0.00016 0.00022 -3.13903 D174 0.00598 0.00000 0.00034 -0.00002 0.00032 0.00630 D175 0.00236 -0.00000 0.00032 -0.00012 0.00021 0.00257 D176 -3.13560 0.00000 0.00028 0.00003 0.00031 -3.13528 D177 -0.00481 0.00000 -0.00009 0.00005 -0.00004 -0.00485 D178 3.13923 -0.00000 0.00002 -0.00005 -0.00003 3.13920 D179 3.13305 0.00000 -0.00026 0.00009 -0.00016 3.13289 D180 -0.00609 0.00000 -0.00015 -0.00000 -0.00015 -0.00624 D181 0.00235 -0.00000 0.00021 -0.00008 0.00012 0.00247 D182 -3.13924 -0.00000 0.00015 -0.00006 0.00009 -3.13915 D183 3.14148 0.00000 0.00010 0.00001 0.00011 -3.14159 D184 -0.00010 0.00000 0.00004 0.00003 0.00007 -0.00003 D185 0.00241 -0.00000 -0.00006 0.00002 -0.00004 0.00237 D186 -3.14159 0.00000 -0.00013 0.00002 -0.00011 3.14149 D187 -3.13919 -0.00000 0.00000 -0.00001 -0.00000 -3.13919 D188 -0.00000 -0.00000 -0.00007 0.00000 -0.00007 -0.00007 D189 -0.00480 0.00000 -0.00021 0.00008 -0.00013 -0.00493 D190 3.13314 -0.00000 -0.00017 -0.00006 -0.00023 3.13290 D191 3.13918 0.00000 -0.00014 0.00008 -0.00006 3.13912 D192 -0.00606 -0.00000 -0.00010 -0.00007 -0.00017 -0.00623 Item Value Threshold Converged? Maximum Force 0.000048 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.018319 0.001800 NO RMS Displacement 0.004609 0.001200 NO Predicted change in Energy=-4.570513D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C42H30 Framework group C1[X(C42H30)] Deg. of freedom 210 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.412596 -0.006646 0.000442 2 6 0 0.700464 -1.226623 0.000543 3 6 0 -0.712147 -1.219891 0.000075 4 6 0 -1.412594 0.006802 0.000051 5 6 0 -0.700509 1.226817 0.000119 6 6 0 0.712134 1.220115 0.000106 7 6 0 1.468681 2.516090 -0.000399 8 6 0 1.436406 3.365818 -1.115599 9 6 0 2.141785 4.569045 -1.118382 10 6 0 2.888645 4.947484 -0.001670 11 6 0 2.926478 4.111914 1.115673 12 6 0 2.225031 2.906388 1.114205 13 1 0 2.265412 2.257267 1.984266 14 1 0 3.504943 4.396753 1.990770 15 1 0 3.436763 5.885986 -0.002154 16 1 0 2.105252 5.212127 -1.993974 17 1 0 0.850834 3.081354 -1.985173 18 6 0 -1.444710 2.529905 0.000574 19 6 0 -2.196928 2.927588 -1.114209 20 6 0 -2.886664 4.139858 -1.115766 21 6 0 -2.841047 4.974926 0.001659 22 6 0 -2.098254 4.589151 1.118569 23 6 0 -1.404625 3.379110 1.115917 24 1 0 -0.822035 3.088906 1.985615 25 1 0 -2.055762 5.231775 1.994228 26 1 0 -3.380030 5.918704 0.002059 27 1 0 -3.462044 4.430400 -1.991024 28 1 0 -2.243290 2.278995 -1.984370 29 6 0 -2.913212 0.013949 0.000162 30 6 0 -3.628859 0.471792 1.115909 31 6 0 -5.023603 0.476042 1.118233 32 6 0 -5.728808 0.027128 0.000544 33 6 0 -5.028141 -0.428370 -1.117340 34 6 0 -3.633418 -0.437181 -1.115408 35 1 0 -3.094618 -0.800676 -1.985798 36 1 0 -5.567223 -0.780268 -1.993188 37 1 0 -6.815634 0.032228 0.000685 38 1 0 -5.559110 0.832956 1.994244 39 1 0 -3.086419 0.830192 1.986149 40 6 0 -1.468658 -2.515904 -0.000669 41 6 0 -1.437306 -3.364658 -1.116623 42 6 0 -2.142487 -4.568003 -1.119749 43 6 0 -2.888223 -4.947487 -0.002642 44 6 0 -2.925120 -4.112874 1.115445 45 6 0 -2.223856 -2.907233 1.114330 46 1 0 -2.263481 -2.258853 1.984985 47 1 0 -3.502692 -4.398557 1.990856 48 1 0 -3.436211 -5.886065 -0.003392 49 1 0 -2.106673 -5.210358 -1.995903 50 1 0 -0.852474 -3.079382 -1.986439 51 6 0 1.444540 -2.529802 0.001099 52 6 0 1.405284 -3.378527 1.116813 53 6 0 2.098857 -4.588612 1.119458 54 6 0 2.840802 -4.974896 0.002171 55 6 0 2.885611 -4.140297 -1.115645 56 6 0 2.195912 -2.928016 -1.114086 57 1 0 2.241625 -2.279825 -1.984578 58 1 0 3.460347 -4.431224 -1.991198 59 1 0 3.379751 -5.918692 0.002569 60 1 0 2.056973 -5.230859 1.995422 61 1 0 0.823428 -3.087932 1.986874 62 6 0 2.913177 -0.014022 0.000018 63 6 0 3.632828 0.437229 -1.115871 64 6 0 5.027546 0.428312 -1.118567 65 6 0 5.728778 -0.027447 -0.001146 66 6 0 5.024137 -0.476578 1.116816 67 6 0 3.629397 -0.472234 1.115247 68 1 0 3.087402 -0.830781 1.985700 69 1 0 5.560096 -0.833754 1.992444 70 1 0 6.815605 -0.032599 -0.001568 71 1 0 5.566174 0.780334 -1.994645 72 1 0 3.093565 0.800885 -1.985907 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0971047 0.0970949 0.0531971 Standard basis: 6-31G(d) (6D, 7F) There are 690 symmetry adapted cartesian basis functions of A symmetry. There are 690 symmetry adapted basis functions of A symmetry. 690 basis functions, 1296 primitive gaussians, 690 cartesian basis functions 141 alpha electrons 141 beta electrons nuclear repulsion energy 4602.1998245508 Hartrees. NAtoms= 72 NActive= 72 NUniq= 72 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 690 RedAO= T EigKep= 1.37D-04 NBF= 690 NBsUse= 690 1.00D-06 EigRej= -1.00D+00 NBFU= 690 Initial guess from the checkpoint file: "/scratch/webmo-5066/610743/Gau-11051.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999504 -0.000012 -0.000082 -0.031490 Ang= -3.61 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1618.55040050 A.U. after 8 cycles NFock= 8 Conv=0.69D-08 -V/T= 2.0099 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000009243 0.000015559 0.000010865 2 6 0.000000314 -0.000001727 0.000021003 3 6 -0.000012374 -0.000003743 0.000030225 4 6 0.000027237 -0.000003357 -0.000008275 5 6 -0.000010942 -0.000018992 -0.000011174 6 6 -0.000003017 -0.000002217 -0.000008728 7 6 -0.000000707 0.000001367 0.000010255 8 6 -0.000020271 0.000001472 0.000002708 9 6 0.000004505 0.000001962 -0.000001658 10 6 0.000001599 -0.000002871 -0.000004677 11 6 -0.000004089 0.000002604 0.000005361 12 6 0.000005028 -0.000002671 -0.000001529 13 1 -0.000001314 -0.000000365 0.000002130 14 1 0.000002732 0.000000823 0.000000687 15 1 -0.000001515 0.000000456 0.000002409 16 1 0.000000218 -0.000001845 0.000002057 17 1 0.000008317 0.000006492 0.000006526 18 6 -0.000006916 -0.000000073 0.000000948 19 6 0.000003555 0.000002238 -0.000009757 20 6 -0.000003864 0.000000619 0.000005293 21 6 0.000004691 0.000001472 -0.000002425 22 6 0.000000785 -0.000009930 0.000001481 23 6 -0.000001745 0.000006996 0.000003200 24 1 -0.000002353 -0.000001453 -0.000001006 25 1 -0.000002196 0.000002178 0.000000563 26 1 -0.000001428 0.000000365 0.000001181 27 1 -0.000001894 -0.000001684 0.000000724 28 1 -0.000000523 -0.000000401 0.000001137 29 6 -0.000005978 0.000015390 0.000009836 30 6 0.000007070 -0.000002273 -0.000003111 31 6 -0.000004366 -0.000002994 -0.000004722 32 6 0.000006923 0.000000909 0.000001908 33 6 -0.000003809 0.000003421 -0.000002547 34 6 0.000000612 -0.000007279 0.000010097 35 1 -0.000002873 -0.000000911 0.000000617 36 1 -0.000000894 -0.000001207 -0.000001893 37 1 -0.000002238 -0.000000351 -0.000000104 38 1 -0.000000721 0.000001820 0.000000290 39 1 0.000000861 -0.000002900 -0.000003373 40 6 -0.000012320 0.000001557 -0.000017822 41 6 0.000004359 -0.000005427 0.000002248 42 6 -0.000003388 0.000005320 0.000000925 43 6 0.000001185 -0.000001710 0.000006584 44 6 0.000005321 0.000000546 -0.000009108 45 6 0.000001698 -0.000005225 0.000003610 46 1 0.000002609 0.000000248 -0.000002453 47 1 -0.000001926 0.000001150 -0.000000993 48 1 0.000000097 0.000000003 -0.000002225 49 1 -0.000000635 -0.000002072 -0.000001002 50 1 -0.000001439 0.000006909 -0.000003646 51 6 -0.000007610 0.000019261 -0.000014856 52 6 0.000008145 -0.000003670 0.000002725 53 6 0.000001381 -0.000010925 0.000001379 54 6 -0.000003828 0.000006444 -0.000000911 55 6 0.000000093 -0.000004059 -0.000001104 56 6 0.000003052 0.000000290 0.000009770 57 1 0.000001661 -0.000001108 -0.000006155 58 1 0.000002862 -0.000001463 0.000000203 59 1 0.000001523 -0.000000482 -0.000001221 60 1 0.000001724 0.000001381 -0.000001563 61 1 0.000007199 -0.000000475 0.000000722 62 6 -0.000002510 0.000014072 -0.000034903 63 6 -0.000004728 -0.000012450 -0.000007728 64 6 0.000005551 0.000004771 0.000001903 65 6 -0.000007985 -0.000001765 0.000000085 66 6 -0.000001043 0.000001522 0.000004087 67 6 0.000006253 -0.000004475 0.000003179 68 1 -0.000001894 -0.000003171 0.000004189 69 1 0.000001856 0.000000810 -0.000001185 70 1 0.000001942 0.000000460 0.000000856 71 1 -0.000000030 -0.000000948 0.000001998 72 1 0.000003161 -0.000002216 -0.000004113 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034903 RMS 0.000006637 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000033545 RMS 0.000005509 Search for a local minimum. Step number 32 out of a maximum of 406 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 DE= 1.39D-05 DEPred=-4.57D-07 R=-3.04D+01 Trust test=-3.04D+01 RLast= 1.74D-02 DXMaxT set to 5.00D-02 ITU= -1 1 -1 -1 1 1 -1 -1 1 0 1 0 1 -1 1 -1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00317 0.00799 0.00858 0.01266 0.02065 Eigenvalues --- 0.02242 0.02468 0.02547 0.02569 0.02631 Eigenvalues --- 0.02640 0.02656 0.02675 0.02705 0.02713 Eigenvalues --- 0.02726 0.02741 0.02749 0.02755 0.02765 Eigenvalues --- 0.02766 0.02775 0.02783 0.02787 0.02790 Eigenvalues --- 0.02799 0.02801 0.02810 0.02813 0.02816 Eigenvalues --- 0.02822 0.02825 0.02830 0.02833 0.02834 Eigenvalues --- 0.02837 0.02844 0.02845 0.02856 0.02859 Eigenvalues --- 0.02860 0.02861 0.02863 0.02863 0.02863 Eigenvalues --- 0.02866 0.02866 0.02867 0.02868 0.02872 Eigenvalues --- 0.02873 0.02874 0.02875 0.02878 0.02879 Eigenvalues --- 0.02881 0.02886 0.02886 0.02890 0.02892 Eigenvalues --- 0.02901 0.02907 0.02922 0.02941 0.02977 Eigenvalues --- 0.03089 0.03274 0.03494 0.04419 0.14557 Eigenvalues --- 0.15565 0.15840 0.15947 0.15955 0.15973 Eigenvalues --- 0.15985 0.15993 0.15996 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16001 0.16002 Eigenvalues --- 0.16003 0.16004 0.16006 0.16007 0.16011 Eigenvalues --- 0.16022 0.16027 0.16066 0.16220 0.18544 Eigenvalues --- 0.21069 0.21883 0.21972 0.21994 0.21997 Eigenvalues --- 0.21999 0.22000 0.22003 0.22006 0.22014 Eigenvalues --- 0.22031 0.22112 0.22207 0.22792 0.23421 Eigenvalues --- 0.23493 0.23508 0.23534 0.23872 0.24357 Eigenvalues --- 0.24417 0.24926 0.24956 0.24997 0.25113 Eigenvalues --- 0.25278 0.25512 0.26142 0.28746 0.32926 Eigenvalues --- 0.33137 0.33157 0.33160 0.33176 0.33211 Eigenvalues --- 0.33225 0.33241 0.33250 0.33256 0.33261 Eigenvalues --- 0.33265 0.33267 0.33273 0.33275 0.33279 Eigenvalues --- 0.33280 0.33286 0.33288 0.33297 0.33323 Eigenvalues --- 0.33335 0.33339 0.33351 0.33406 0.33459 Eigenvalues --- 0.33498 0.33694 0.33786 0.34800 0.38713 Eigenvalues --- 0.40034 0.42024 0.45482 0.49149 0.49578 Eigenvalues --- 0.49714 0.49994 0.50026 0.50062 0.50152 Eigenvalues --- 0.50202 0.50316 0.50321 0.50338 0.50417 Eigenvalues --- 0.50750 0.51094 0.51749 0.52499 0.53214 Eigenvalues --- 0.53645 0.54166 0.54327 0.54974 0.55061 Eigenvalues --- 0.55290 0.55439 0.55538 0.55732 0.56198 Eigenvalues --- 0.56238 0.56310 0.56343 0.56410 0.56484 Eigenvalues --- 0.56579 0.56637 0.56713 0.56720 0.56773 Eigenvalues --- 0.56788 0.56866 0.56945 0.57097 0.57204 Eigenvalues --- 0.57238 0.57632 0.58432 0.59109 0.61425 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-3.52839221D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 10 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations DidBck=F Rises=T RFO-DIIS coefs: 1.13543 -0.99468 0.11097 0.05250 -0.23361 RFO-DIIS coefs: 0.92939 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00053657 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66945 0.00001 -0.00001 0.00003 0.00003 2.66948 R2 2.66953 -0.00002 -0.00002 -0.00002 -0.00004 2.66949 R3 2.83572 0.00001 0.00002 0.00001 0.00003 2.83575 R4 2.66948 -0.00001 -0.00000 0.00001 0.00001 2.66948 R5 2.83580 -0.00002 -0.00001 -0.00004 -0.00005 2.83576 R6 2.66940 0.00001 -0.00000 0.00004 0.00004 2.66944 R7 2.83582 -0.00002 -0.00002 -0.00003 -0.00005 2.83578 R8 2.66947 0.00001 0.00001 -0.00002 -0.00001 2.66946 R9 2.83579 -0.00000 0.00000 -0.00001 -0.00001 2.83578 R10 2.66954 -0.00001 -0.00000 -0.00004 -0.00004 2.66950 R11 2.83577 -0.00001 0.00000 -0.00003 -0.00003 2.83574 R12 2.83580 -0.00002 -0.00001 -0.00004 -0.00005 2.83575 R13 2.65017 -0.00001 -0.00000 -0.00001 -0.00002 2.65015 R14 2.65016 -0.00000 -0.00001 0.00000 -0.00000 2.65016 R15 2.63569 -0.00000 0.00000 0.00000 0.00000 2.63570 R16 2.05274 0.00001 0.00000 0.00003 0.00003 2.05278 R17 2.63755 0.00000 0.00000 0.00001 0.00001 2.63756 R18 2.05411 -0.00000 -0.00000 -0.00001 -0.00001 2.05411 R19 2.63755 0.00000 -0.00000 0.00000 0.00000 2.63755 R20 2.05383 -0.00000 -0.00000 -0.00001 -0.00001 2.05382 R21 2.63569 -0.00000 0.00000 -0.00000 -0.00000 2.63569 R22 2.05412 -0.00000 -0.00000 -0.00000 -0.00000 2.05411 R23 2.05276 0.00000 0.00000 0.00001 0.00001 2.05277 R24 2.65015 -0.00000 0.00000 -0.00002 -0.00002 2.65013 R25 2.65017 -0.00000 -0.00000 -0.00001 -0.00001 2.65016 R26 2.63570 -0.00001 0.00000 -0.00001 -0.00001 2.63569 R27 2.05277 0.00000 -0.00000 0.00001 0.00001 2.05278 R28 2.63755 0.00000 -0.00000 0.00001 0.00001 2.63756 R29 2.05412 -0.00000 -0.00000 -0.00001 -0.00001 2.05411 R30 2.63754 0.00000 0.00000 0.00001 0.00001 2.63755 R31 2.05383 -0.00000 -0.00000 -0.00001 -0.00001 2.05382 R32 2.63569 -0.00000 0.00000 0.00000 0.00000 2.63570 R33 2.05412 -0.00000 -0.00000 -0.00000 -0.00000 2.05411 R34 2.05277 0.00000 -0.00000 0.00002 0.00002 2.05279 R35 2.65011 0.00001 -0.00000 0.00003 0.00003 2.65013 R36 2.65014 -0.00001 0.00000 -0.00000 0.00000 2.65014 R37 2.63570 -0.00000 -0.00000 -0.00001 -0.00001 2.63569 R38 2.05278 0.00000 0.00000 0.00001 0.00001 2.05279 R39 2.63755 0.00000 0.00000 -0.00000 0.00000 2.63755 R40 2.05412 -0.00000 -0.00000 -0.00000 -0.00001 2.05411 R41 2.63756 0.00000 -0.00000 0.00000 -0.00000 2.63756 R42 2.05383 -0.00000 -0.00000 -0.00000 -0.00000 2.05382 R43 2.63570 -0.00000 0.00000 -0.00001 -0.00001 2.63569 R44 2.05412 -0.00000 -0.00000 -0.00000 -0.00001 2.05411 R45 2.05278 0.00000 -0.00000 0.00001 0.00001 2.05278 R46 2.65015 0.00000 -0.00000 -0.00000 -0.00001 2.65014 R47 2.65012 -0.00000 -0.00000 0.00002 0.00001 2.65014 R48 2.63570 0.00000 0.00000 0.00000 0.00000 2.63570 R49 2.05276 0.00001 0.00000 0.00002 0.00002 2.05278 R50 2.63754 0.00000 0.00000 0.00001 0.00001 2.63756 R51 2.05411 -0.00000 -0.00000 -0.00001 -0.00001 2.05411 R52 2.63755 0.00000 0.00000 0.00000 0.00000 2.63755 R53 2.05383 -0.00000 -0.00000 -0.00001 -0.00001 2.05382 R54 2.63571 -0.00001 -0.00000 -0.00001 -0.00001 2.63570 R55 2.05412 -0.00000 -0.00000 -0.00000 -0.00000 2.05411 R56 2.05277 0.00000 -0.00000 0.00001 0.00001 2.05278 R57 2.65013 -0.00000 0.00000 0.00001 0.00001 2.65014 R58 2.65018 -0.00001 -0.00001 -0.00002 -0.00003 2.65015 R59 2.63572 -0.00000 -0.00000 -0.00001 -0.00001 2.63571 R60 2.05277 0.00000 -0.00000 0.00002 0.00002 2.05279 R61 2.63752 0.00001 0.00001 0.00002 0.00002 2.63754 R62 2.05412 -0.00000 -0.00000 -0.00000 -0.00000 2.05411 R63 2.63756 0.00000 -0.00000 0.00001 0.00000 2.63756 R64 2.05383 -0.00000 -0.00000 -0.00001 -0.00001 2.05382 R65 2.63569 -0.00000 0.00000 -0.00001 -0.00000 2.63568 R66 2.05412 -0.00000 -0.00000 -0.00001 -0.00001 2.05411 R67 2.05277 0.00000 0.00000 0.00001 0.00001 2.05278 R68 2.65016 -0.00000 -0.00000 -0.00000 -0.00000 2.65016 R69 2.65011 0.00000 -0.00000 0.00003 0.00003 2.65014 R70 2.63569 -0.00000 0.00000 -0.00001 -0.00000 2.63569 R71 2.05278 0.00000 0.00000 0.00000 0.00001 2.05278 R72 2.63755 0.00000 -0.00000 0.00000 0.00000 2.63756 R73 2.05412 -0.00000 -0.00000 -0.00000 -0.00001 2.05411 R74 2.63756 0.00000 0.00000 -0.00000 -0.00000 2.63755 R75 2.05383 -0.00000 -0.00000 -0.00000 -0.00000 2.05382 R76 2.63569 -0.00000 0.00000 -0.00000 -0.00000 2.63569 R77 2.05412 -0.00000 -0.00000 -0.00000 -0.00001 2.05411 R78 2.05277 0.00000 0.00000 0.00002 0.00002 2.05279 A1 2.09441 -0.00000 0.00000 -0.00003 -0.00003 2.09439 A2 2.09425 0.00003 -0.00001 0.00008 0.00007 2.09432 A3 2.09452 -0.00003 0.00000 -0.00005 -0.00005 2.09447 A4 2.09440 -0.00000 0.00001 -0.00001 -0.00001 2.09439 A5 2.09442 0.00001 -0.00001 -0.00000 -0.00001 2.09442 A6 2.09436 -0.00001 0.00000 0.00002 0.00002 2.09438 A7 2.09439 0.00000 -0.00001 0.00002 0.00002 2.09441 A8 2.09439 0.00000 0.00000 -0.00002 -0.00001 2.09438 A9 2.09440 -0.00000 0.00000 -0.00001 -0.00000 2.09440 A10 2.09444 -0.00001 -0.00000 -0.00004 -0.00004 2.09440 A11 2.09439 -0.00001 -0.00001 0.00003 0.00002 2.09440 A12 2.09436 0.00002 0.00002 0.00000 0.00002 2.09438 A13 2.09438 0.00000 0.00000 0.00001 0.00001 2.09439 A14 2.09437 0.00000 0.00002 -0.00002 -0.00000 2.09437 A15 2.09444 -0.00000 -0.00002 0.00001 -0.00001 2.09443 A16 2.09435 0.00001 -0.00000 0.00004 0.00004 2.09439 A17 2.09438 -0.00001 -0.00000 0.00001 0.00000 2.09439 A18 2.09445 0.00000 0.00000 -0.00005 -0.00005 2.09440 A19 2.10823 -0.00001 -0.00001 -0.00004 -0.00005 2.10818 A20 2.10829 0.00000 0.00000 0.00003 0.00003 2.10832 A21 2.06667 0.00001 0.00000 0.00001 0.00002 2.06668 A22 2.10907 -0.00000 0.00000 -0.00001 -0.00001 2.10906 A23 2.08324 -0.00000 -0.00001 0.00000 -0.00001 2.08323 A24 2.09087 0.00000 0.00001 0.00000 0.00001 2.09088 A25 2.09779 -0.00000 -0.00000 0.00000 0.00000 2.09779 A26 2.08862 0.00000 0.00000 -0.00000 -0.00000 2.08862 A27 2.09678 0.00000 0.00000 -0.00000 0.00000 2.09678 A28 2.08598 -0.00000 0.00000 -0.00000 -0.00000 2.08597 A29 2.09861 0.00000 0.00000 0.00001 0.00001 2.09861 A30 2.09860 -0.00000 -0.00000 -0.00000 -0.00000 2.09860 A31 2.09783 0.00000 0.00000 0.00000 0.00000 2.09783 A32 2.09675 -0.00000 0.00000 0.00000 0.00000 2.09675 A33 2.08861 -0.00000 -0.00000 -0.00001 -0.00001 2.08860 A34 2.10903 -0.00000 -0.00000 -0.00001 -0.00001 2.10902 A35 2.08326 0.00000 0.00000 -0.00001 -0.00001 2.08326 A36 2.09088 0.00000 -0.00000 0.00002 0.00002 2.09090 A37 2.10832 0.00001 0.00001 -0.00006 -0.00005 2.10827 A38 2.10818 -0.00001 -0.00001 0.00004 0.00004 2.10822 A39 2.06669 0.00000 -0.00001 0.00002 0.00001 2.06670 A40 2.10902 -0.00000 0.00000 -0.00001 -0.00001 2.10901 A41 2.08327 0.00000 0.00001 -0.00003 -0.00002 2.08325 A42 2.09089 0.00000 -0.00001 0.00004 0.00003 2.09092 A43 2.09782 0.00000 0.00000 0.00000 0.00000 2.09783 A44 2.08861 -0.00000 -0.00000 -0.00000 -0.00001 2.08861 A45 2.09674 -0.00000 0.00000 -0.00000 0.00000 2.09675 A46 2.08598 -0.00000 -0.00000 -0.00000 -0.00000 2.08598 A47 2.09860 0.00000 0.00000 0.00000 0.00000 2.09860 A48 2.09861 0.00000 0.00000 -0.00000 -0.00000 2.09861 A49 2.09779 -0.00000 -0.00000 -0.00001 -0.00001 2.09778 A50 2.09677 0.00000 0.00000 0.00001 0.00001 2.09678 A51 2.08862 0.00000 0.00000 0.00000 0.00000 2.08863 A52 2.10905 0.00000 0.00001 -0.00001 -0.00000 2.10905 A53 2.08323 -0.00000 -0.00000 -0.00001 -0.00001 2.08322 A54 2.09090 -0.00000 -0.00000 0.00002 0.00001 2.09091 A55 2.10821 -0.00000 0.00001 0.00001 0.00002 2.10823 A56 2.10826 -0.00000 -0.00001 -0.00001 -0.00001 2.10825 A57 2.06671 0.00000 -0.00000 -0.00001 -0.00001 2.06671 A58 2.10904 -0.00000 0.00000 -0.00000 -0.00000 2.10904 A59 2.08319 0.00000 0.00001 0.00000 0.00001 2.08320 A60 2.09095 0.00000 -0.00001 0.00000 -0.00001 2.09094 A61 2.09779 0.00000 0.00000 0.00000 0.00001 2.09780 A62 2.08862 0.00000 0.00000 0.00000 0.00000 2.08862 A63 2.09677 -0.00000 -0.00000 -0.00001 -0.00001 2.09676 A64 2.08598 -0.00000 -0.00000 -0.00000 -0.00000 2.08598 A65 2.09860 0.00000 0.00000 -0.00000 -0.00000 2.09860 A66 2.09860 0.00000 0.00000 0.00000 0.00000 2.09860 A67 2.09780 -0.00000 -0.00000 0.00000 0.00000 2.09781 A68 2.09675 0.00000 0.00000 0.00000 0.00000 2.09675 A69 2.08863 -0.00000 -0.00000 -0.00001 -0.00001 2.08863 A70 2.10902 0.00000 0.00000 0.00000 0.00001 2.10903 A71 2.08323 -0.00000 -0.00000 0.00002 0.00001 2.08324 A72 2.09093 0.00000 0.00000 -0.00002 -0.00002 2.09091 A73 2.10809 0.00001 0.00001 0.00003 0.00004 2.10812 A74 2.10839 -0.00001 -0.00001 -0.00003 -0.00004 2.10835 A75 2.06671 0.00000 0.00000 -0.00000 0.00000 2.06671 A76 2.10905 -0.00000 -0.00000 -0.00000 -0.00000 2.10905 A77 2.08320 0.00000 -0.00000 0.00002 0.00002 2.08322 A78 2.09092 -0.00000 0.00001 -0.00002 -0.00001 2.09091 A79 2.09777 -0.00000 0.00000 0.00000 0.00000 2.09778 A80 2.08863 0.00000 -0.00000 -0.00000 -0.00000 2.08863 A81 2.09678 0.00000 0.00000 -0.00000 -0.00000 2.09678 A82 2.08599 -0.00000 -0.00000 -0.00000 -0.00001 2.08598 A83 2.09861 -0.00000 0.00000 0.00000 0.00000 2.09861 A84 2.09859 0.00000 0.00000 0.00000 0.00001 2.09859 A85 2.09782 0.00000 0.00000 0.00000 0.00000 2.09783 A86 2.09675 -0.00000 0.00000 0.00000 0.00000 2.09675 A87 2.08861 -0.00000 -0.00000 -0.00000 -0.00001 2.08861 A88 2.10901 -0.00000 -0.00000 0.00000 0.00000 2.10901 A89 2.08327 -0.00000 -0.00000 -0.00002 -0.00002 2.08326 A90 2.09090 0.00000 0.00000 0.00002 0.00002 2.09091 A91 2.10828 -0.00003 -0.00005 0.00004 -0.00001 2.10827 A92 2.10824 0.00002 0.00004 -0.00007 -0.00003 2.10822 A93 2.06666 0.00001 0.00001 0.00003 0.00004 2.06670 A94 2.10907 -0.00000 -0.00000 -0.00001 -0.00002 2.10905 A95 2.08325 -0.00000 -0.00001 -0.00001 -0.00002 2.08323 A96 2.09086 0.00001 0.00001 0.00003 0.00004 2.09089 A97 2.09780 -0.00001 -0.00000 -0.00001 -0.00001 2.09779 A98 2.08861 0.00000 0.00000 -0.00000 0.00000 2.08861 A99 2.09677 0.00000 -0.00000 0.00001 0.00001 2.09678 A100 2.08597 0.00000 0.00000 0.00000 0.00001 2.08597 A101 2.09862 -0.00000 0.00000 -0.00001 -0.00001 2.09861 A102 2.09860 -0.00000 -0.00000 0.00001 0.00000 2.09860 A103 2.09782 0.00000 -0.00000 0.00001 0.00000 2.09783 A104 2.09674 0.00000 -0.00000 0.00001 0.00001 2.09675 A105 2.08862 -0.00000 0.00000 -0.00001 -0.00001 2.08861 A106 2.10904 -0.00001 -0.00000 -0.00002 -0.00002 2.10902 A107 2.08327 0.00000 0.00000 -0.00003 -0.00003 2.08325 A108 2.09087 0.00001 0.00000 0.00005 0.00005 2.09091 A109 2.10807 0.00002 0.00004 0.00006 0.00010 2.10816 A110 2.10842 -0.00002 -0.00004 -0.00005 -0.00009 2.10833 A111 2.06670 0.00000 0.00000 -0.00001 -0.00001 2.06670 A112 2.10904 0.00000 -0.00000 0.00000 -0.00000 2.10904 A113 2.08320 -0.00000 0.00000 0.00003 0.00003 2.08323 A114 2.09095 0.00000 -0.00000 -0.00003 -0.00003 2.09092 A115 2.09779 0.00000 0.00000 0.00001 0.00001 2.09780 A116 2.08863 -0.00000 0.00000 -0.00000 -0.00000 2.08863 A117 2.09676 -0.00000 -0.00000 -0.00001 -0.00001 2.09675 A118 2.08598 -0.00000 -0.00000 -0.00000 -0.00000 2.08598 A119 2.09861 0.00000 -0.00000 -0.00000 -0.00000 2.09860 A120 2.09859 0.00000 0.00000 0.00001 0.00001 2.09860 A121 2.09780 0.00000 -0.00000 0.00000 0.00000 2.09780 A122 2.09676 -0.00000 0.00000 -0.00000 -0.00000 2.09676 A123 2.08862 -0.00000 0.00000 -0.00000 -0.00000 2.08862 A124 2.10904 -0.00000 0.00000 -0.00000 -0.00000 2.10904 A125 2.08319 0.00000 0.00001 0.00001 0.00002 2.08321 A126 2.09095 -0.00000 -0.00001 -0.00001 -0.00002 2.09093 D1 0.00019 0.00000 -0.00002 -0.00007 -0.00009 0.00010 D2 -3.14144 0.00001 0.00006 -0.00010 -0.00004 -3.14148 D3 -3.14088 -0.00000 -0.00012 -0.00019 -0.00032 -3.14120 D4 0.00067 0.00000 -0.00004 -0.00023 -0.00027 0.00040 D5 0.00020 -0.00000 0.00003 -0.00004 -0.00001 0.00019 D6 -3.14129 0.00000 0.00002 0.00003 0.00005 -3.14123 D7 3.14128 0.00001 0.00013 0.00008 0.00022 3.14149 D8 -0.00021 0.00001 0.00013 0.00015 0.00028 0.00007 D9 1.95778 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-0.00003 -0.00004 -0.00007 1.95764 D28 -1.18382 0.00001 -0.00002 -0.00006 -0.00008 -1.18389 D29 0.00009 0.00000 0.00002 -0.00006 -0.00004 0.00004 D30 -3.14122 0.00001 0.00000 -0.00017 -0.00017 -3.14139 D31 3.14152 0.00000 0.00003 0.00011 0.00013 -3.14153 D32 0.00021 0.00000 0.00001 0.00000 0.00001 0.00022 D33 1.95752 0.00001 -0.00025 0.00050 0.00024 1.95777 D34 -1.18395 0.00001 -0.00022 0.00029 0.00007 -1.18388 D35 -1.18391 0.00001 -0.00026 0.00032 0.00006 -1.18385 D36 1.95780 0.00001 -0.00023 0.00012 -0.00011 1.95770 D37 -0.00034 -0.00000 -0.00003 0.00011 0.00008 -0.00026 D38 3.14115 -0.00000 -0.00003 0.00004 0.00001 3.14116 D39 3.14097 -0.00000 -0.00001 0.00022 0.00020 3.14117 D40 -0.00073 -0.00001 -0.00001 0.00014 0.00014 -0.00059 D41 -1.18272 -0.00000 -0.00047 -0.00009 -0.00056 -1.18328 D42 1.95881 -0.00000 -0.00046 -0.00018 -0.00064 1.95818 D43 1.95916 0.00000 -0.00049 -0.00020 -0.00069 1.95847 D44 -1.18249 -0.00000 -0.00048 -0.00028 -0.00076 -1.18325 D45 1.95931 -0.00001 -0.00054 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-0.00003 -0.00003 -0.00481 D154 3.13923 -0.00000 -0.00000 -0.00003 -0.00003 3.13920 D155 3.13311 -0.00000 -0.00002 0.00003 0.00001 3.13312 D156 -0.00607 -0.00000 -0.00002 0.00002 0.00001 -0.00606 D157 0.00240 -0.00000 -0.00000 -0.00001 -0.00001 0.00239 D158 -3.13922 0.00000 -0.00001 0.00003 0.00002 -3.13920 D159 3.14156 -0.00000 -0.00000 -0.00000 -0.00001 3.14155 D160 -0.00006 -0.00000 -0.00001 0.00004 0.00003 -0.00003 D161 0.00233 0.00000 -0.00000 0.00002 0.00002 0.00235 D162 3.14155 0.00000 0.00000 0.00001 0.00001 3.14156 D163 -3.13924 0.00000 0.00001 -0.00002 -0.00001 -3.13925 D164 -0.00002 0.00000 0.00001 -0.00003 -0.00002 -0.00004 D165 -0.00478 0.00000 0.00001 0.00000 0.00001 -0.00477 D166 3.13319 -0.00000 0.00000 -0.00015 -0.00015 3.13304 D167 3.13918 0.00000 0.00000 0.00002 0.00002 3.13919 D168 -0.00604 -0.00000 -0.00000 -0.00014 -0.00014 -0.00618 D169 -3.13927 0.00000 0.00002 0.00021 0.00023 -3.13905 D170 0.00615 0.00000 0.00000 0.00018 0.00018 0.00633 D171 0.00231 0.00000 0.00002 0.00007 0.00009 0.00241 D172 -3.13545 0.00000 0.00001 0.00004 0.00004 -3.13540 D173 -3.13903 -0.00000 -0.00003 -0.00019 -0.00021 -3.13925 D174 0.00630 -0.00000 -0.00001 -0.00015 -0.00016 0.00615 D175 0.00257 -0.00000 -0.00003 -0.00005 -0.00008 0.00249 D176 -3.13528 -0.00000 -0.00001 -0.00001 -0.00002 -3.13530 D177 -0.00485 -0.00000 0.00000 -0.00004 -0.00004 -0.00489 D178 3.13920 -0.00000 -0.00001 -0.00005 -0.00006 3.13914 D179 3.13289 -0.00000 0.00002 -0.00001 0.00001 3.13290 D180 -0.00624 -0.00000 0.00001 -0.00002 -0.00001 -0.00626 D181 0.00247 -0.00000 -0.00002 -0.00001 -0.00003 0.00244 D182 -3.13915 0.00000 -0.00001 0.00000 -0.00001 -3.13916 D183 -3.14159 -0.00000 -0.00000 -0.00000 -0.00001 3.14159 D184 -0.00003 0.00000 0.00000 0.00001 0.00002 -0.00001 D185 0.00237 0.00000 0.00001 0.00004 0.00004 0.00241 D186 3.14149 0.00000 0.00001 0.00004 0.00005 3.14154 D187 -3.13919 -0.00000 -0.00000 0.00002 0.00002 -3.13917 D188 -0.00007 0.00000 0.00000 0.00002 0.00003 -0.00005 D189 -0.00493 0.00000 0.00002 -0.00001 0.00001 -0.00492 D190 3.13290 -0.00000 -0.00000 -0.00005 -0.00005 3.13285 D191 3.13912 0.00000 0.00002 -0.00001 0.00001 3.13913 D192 -0.00623 -0.00000 -0.00000 -0.00005 -0.00005 -0.00628 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.003146 0.001800 NO RMS Displacement 0.000537 0.001200 YES Predicted change in Energy=-6.822000D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C42H30 Framework group C1[X(C42H30)] Deg. of freedom 210 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.314893 0.516357 0.000374 2 6 0 1.104565 -0.880525 0.000440 3 6 0 -0.210340 -1.396810 0.000163 4 6 0 -1.314900 -0.516239 0.000214 5 6 0 -1.104593 0.880637 0.000236 6 6 0 0.210313 1.396943 0.000156 7 6 0 0.433743 2.880830 -0.000382 8 6 0 0.090145 3.658130 -1.115941 9 6 0 0.300075 5.036989 -1.118701 10 6 0 0.853069 5.665087 -0.001666 11 6 0 1.196687 4.902963 1.115992 12 6 0 0.991184 3.523439 1.114537 13 1 0 1.268292 2.935434 1.984864 14 1 0 1.628044 5.381750 1.991343 15 1 0 1.014957 6.739798 -0.002155 16 1 0 0.028741 5.620790 -1.994541 17 1 0 -0.348037 3.177043 -1.985748 18 6 0 -2.277998 1.816020 0.000552 19 6 0 -3.123439 1.907651 -1.114586 20 6 0 -4.212764 2.778677 -1.116267 21 6 0 -4.479882 3.570883 0.001379 22 6 0 -3.647559 3.486864 1.118629 23 6 0 -2.555443 2.619335 1.116098 24 1 0 -1.907214 2.564886 1.986076 25 1 0 -3.846239 4.099239 1.994454 26 1 0 -5.329812 4.248254 0.001681 27 1 0 -4.854417 2.836066 -1.991786 28 1 0 -2.926158 1.288226 -1.984875 29 6 0 -2.711714 -1.064692 0.000222 30 6 0 -3.546116 -0.903944 1.115854 31 6 0 -4.843543 -1.415806 1.117996 32 6 0 -5.332584 -2.093690 0.000238 33 6 0 -4.512987 -2.257765 -1.117535 34 6 0 -3.213883 -1.750174 -1.115418 35 1 0 -2.578765 -1.888608 -1.985751 36 1 0 -4.883596 -2.784046 -1.993447 37 1 0 -6.344243 -2.490879 0.000242 38 1 0 -5.473204 -1.282241 1.993914 39 1 0 -3.174811 -0.370332 1.986149 40 6 0 -0.433757 -2.880712 -0.000519 41 6 0 -0.090849 -3.657721 -1.116487 42 6 0 -0.300690 -5.036594 -1.119424 43 6 0 -0.852918 -5.664970 -0.002166 44 6 0 -1.195864 -4.903123 1.115887 45 6 0 -0.990440 -3.523584 1.114615 46 1 0 -1.267034 -2.935777 1.985242 47 1 0 -1.626636 -5.382139 1.991401 48 1 0 -1.014748 -6.739691 -0.002793 49 1 0 -0.029890 -5.620192 -1.995565 50 1 0 0.346758 -3.176387 -1.986449 51 6 0 2.277917 -1.815992 0.000818 52 6 0 2.555520 -2.619090 1.116467 53 6 0 3.647577 -3.486702 1.118966 54 6 0 4.479685 -3.571008 0.001582 55 6 0 4.212417 -2.779002 -1.116173 56 6 0 3.123150 -1.907908 -1.114464 57 1 0 2.925755 -1.288637 -1.984837 58 1 0 4.853908 -2.836601 -1.991796 59 1 0 5.329559 -4.248449 0.001858 60 1 0 3.846367 -4.098913 1.994880 61 1 0 1.907499 -2.564398 1.986585 62 6 0 2.711732 1.064704 0.000160 63 6 0 3.213640 1.750218 -1.115587 64 6 0 4.512792 2.257677 -1.118067 65 6 0 5.332713 2.093440 -0.000555 66 6 0 4.843945 1.415518 1.117299 67 6 0 3.546468 0.903785 1.115518 68 1 0 3.175386 0.370143 1.985889 69 1 0 5.473862 1.281817 1.993012 70 1 0 6.344407 2.490541 -0.000822 71 1 0 4.883190 2.783976 -1.994058 72 1 0 2.578267 1.888768 -1.985716 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0971049 0.0970945 0.0531981 Standard basis: 6-31G(d) (6D, 7F) There are 690 symmetry adapted cartesian basis functions of A symmetry. There are 690 symmetry adapted basis functions of A symmetry. 690 basis functions, 1296 primitive gaussians, 690 cartesian basis functions 141 alpha electrons 141 beta electrons nuclear repulsion energy 4602.1947435774 Hartrees. NAtoms= 72 NActive= 72 NUniq= 72 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 690 RedAO= T EigKep= 1.37D-04 NBF= 690 NBsUse= 690 1.00D-06 EigRej= -1.00D+00 NBFU= 690 Initial guess from the checkpoint file: "/scratch/webmo-5066/610743/Gau-11051.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.982105 -0.000001 0.000020 -0.188334 Ang= -21.71 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1618.55040353 A.U. after 7 cycles NFock= 7 Conv=0.32D-08 -V/T= 2.0099 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000010425 0.000014509 0.000013197 2 6 0.000022114 -0.000007456 -0.000007856 3 6 -0.000018795 -0.000000933 0.000014215 4 6 0.000024388 0.000008049 -0.000004699 5 6 -0.000022367 -0.000005968 0.000009279 6 6 0.000008008 -0.000004758 -0.000005872 7 6 0.000002370 -0.000007005 0.000024464 8 6 -0.000001509 0.000009624 0.000000616 9 6 -0.000000257 -0.000005173 0.000000587 10 6 -0.000002905 0.000004795 0.000004304 11 6 -0.000002620 -0.000000346 -0.000003180 12 6 0.000003830 -0.000005125 -0.000008155 13 1 0.000001070 -0.000003560 -0.000001102 14 1 0.000003130 -0.000000467 -0.000000672 15 1 0.000000946 -0.000000134 0.000000440 16 1 -0.000001147 -0.000000222 -0.000000777 17 1 -0.000005637 0.000006792 -0.000007737 18 6 -0.000009238 -0.000003475 0.000003528 19 6 0.000000777 0.000000584 -0.000013365 20 6 0.000001061 0.000004591 -0.000002978 21 6 0.000001323 -0.000002069 0.000004240 22 6 -0.000000187 -0.000001744 0.000002761 23 6 -0.000000653 -0.000006941 0.000007642 24 1 0.000004045 0.000001613 -0.000001169 25 1 -0.000000876 0.000000519 0.000001082 26 1 -0.000000034 0.000000299 0.000000568 27 1 -0.000000917 -0.000000170 -0.000001788 28 1 0.000001004 0.000003298 -0.000002264 29 6 -0.000015816 0.000012203 -0.000005863 30 6 0.000001453 -0.000005373 0.000002917 31 6 0.000001627 0.000004867 -0.000006175 32 6 -0.000001241 -0.000003365 0.000001175 33 6 0.000002425 0.000002795 -0.000000191 34 6 -0.000003408 -0.000002045 0.000001908 35 1 0.000001015 -0.000001522 -0.000001657 36 1 0.000000363 0.000000196 -0.000001168 37 1 -0.000000777 -0.000000239 0.000000263 38 1 0.000000179 0.000000174 0.000001239 39 1 -0.000000905 -0.000005012 0.000007112 40 6 -0.000007307 -0.000014230 -0.000029037 41 6 -0.000003273 0.000005935 -0.000000950 42 6 0.000000013 -0.000005280 0.000000329 43 6 0.000004676 0.000002743 -0.000004263 44 6 0.000003455 0.000000656 0.000002022 45 6 0.000000037 -0.000002244 0.000010585 46 1 -0.000001840 -0.000002678 0.000002553 47 1 -0.000003216 -0.000000113 0.000000748 48 1 -0.000001358 -0.000000272 -0.000000351 49 1 0.000001024 -0.000000003 0.000000341 50 1 0.000006727 0.000009279 0.000006533 51 6 0.000006641 0.000008223 -0.000013423 52 6 0.000000353 -0.000013195 -0.000002960 53 6 0.000001445 -0.000003565 -0.000001804 54 6 -0.000001100 -0.000001585 -0.000003646 55 6 -0.000001477 0.000004812 0.000002254 56 6 0.000001371 0.000001238 0.000013244 57 1 -0.000000322 0.000003458 0.000001285 58 1 0.000000910 0.000000398 0.000002270 59 1 -0.000000368 -0.000000109 -0.000001049 60 1 0.000000153 0.000000324 -0.000001319 61 1 -0.000000995 0.000003028 0.000000788 62 6 0.000011815 0.000015360 -0.000008289 63 6 0.000002175 -0.000004570 0.000000290 64 6 -0.000002226 0.000002433 -0.000000520 65 6 0.000001356 -0.000004576 -0.000000425 66 6 -0.000002604 0.000007249 0.000003055 67 6 0.000003051 -0.000006841 0.000000744 68 1 0.000000382 -0.000007039 -0.000005144 69 1 0.000000044 -0.000000543 -0.000001441 70 1 0.000000403 0.000000120 0.000000587 71 1 -0.000000103 0.000000430 0.000000754 72 1 -0.000001253 -0.000000650 0.000001369 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029037 RMS 0.000006236 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000024937 RMS 0.000005781 Search for a local minimum. Step number 33 out of a maximum of 406 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 DE= -3.03D-06 DEPred=-6.82D-09 R= 4.44D+02 TightC=F SS= 1.41D+00 RLast= 2.45D-03 DXNew= 8.4090D-02 7.3522D-03 Trust test= 4.44D+02 RLast= 2.45D-03 DXMaxT set to 5.00D-02 ITU= 1 -1 1 -1 -1 1 1 -1 -1 1 0 1 0 1 -1 1 -1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- -0.22991 0.00059 0.00607 0.01221 0.01777 Eigenvalues --- 0.01937 0.02269 0.02424 0.02464 0.02584 Eigenvalues --- 0.02629 0.02641 0.02656 0.02679 0.02681 Eigenvalues --- 0.02705 0.02733 0.02736 0.02748 0.02752 Eigenvalues --- 0.02756 0.02767 0.02769 0.02780 0.02784 Eigenvalues --- 0.02791 0.02795 0.02804 0.02807 0.02811 Eigenvalues --- 0.02817 0.02818 0.02824 0.02826 0.02832 Eigenvalues --- 0.02833 0.02838 0.02844 0.02853 0.02858 Eigenvalues --- 0.02859 0.02859 0.02860 0.02862 0.02863 Eigenvalues --- 0.02864 0.02865 0.02866 0.02868 0.02871 Eigenvalues --- 0.02872 0.02873 0.02874 0.02875 0.02877 Eigenvalues --- 0.02879 0.02884 0.02886 0.02888 0.02890 Eigenvalues --- 0.02897 0.02902 0.02908 0.02924 0.02948 Eigenvalues --- 0.02970 0.03191 0.03407 0.04044 0.13841 Eigenvalues --- 0.15394 0.15756 0.15883 0.15911 0.15949 Eigenvalues --- 0.15966 0.15980 0.15991 0.15992 0.15996 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16001 Eigenvalues --- 0.16001 0.16002 0.16004 0.16005 0.16008 Eigenvalues --- 0.16016 0.16031 0.16039 0.16090 0.19277 Eigenvalues --- 0.20535 0.21513 0.21781 0.21968 0.21984 Eigenvalues --- 0.21997 0.21998 0.22000 0.22000 0.22004 Eigenvalues --- 0.22012 0.22060 0.22109 0.22224 0.22968 Eigenvalues --- 0.23480 0.23491 0.23533 0.23653 0.23856 Eigenvalues --- 0.24140 0.24451 0.24768 0.24949 0.25004 Eigenvalues --- 0.25163 0.25315 0.25807 0.27905 0.32379 Eigenvalues --- 0.32936 0.33134 0.33158 0.33174 0.33187 Eigenvalues --- 0.33215 0.33231 0.33240 0.33256 0.33261 Eigenvalues --- 0.33261 0.33267 0.33268 0.33273 0.33276 Eigenvalues --- 0.33278 0.33284 0.33286 0.33294 0.33297 Eigenvalues --- 0.33324 0.33338 0.33348 0.33357 0.33446 Eigenvalues --- 0.33477 0.33634 0.33669 0.34525 0.36291 Eigenvalues --- 0.39362 0.42041 0.44407 0.46449 0.49017 Eigenvalues --- 0.49390 0.49685 0.49776 0.50007 0.50070 Eigenvalues --- 0.50115 0.50204 0.50230 0.50315 0.50379 Eigenvalues --- 0.50395 0.50867 0.51617 0.52375 0.52686 Eigenvalues --- 0.53144 0.54031 0.54249 0.54695 0.54966 Eigenvalues --- 0.55213 0.55396 0.55445 0.55531 0.56049 Eigenvalues --- 0.56217 0.56277 0.56319 0.56372 0.56418 Eigenvalues --- 0.56487 0.56590 0.56691 0.56715 0.56741 Eigenvalues --- 0.56776 0.56847 0.56935 0.57091 0.57199 Eigenvalues --- 0.57224 0.57465 0.57758 0.59041 0.60433 Use linear search instead of GDIIS. RFO step: Lambda=-2.29910827D-01 EMin=-2.29910803D-01 I= 1 Eig= -2.30D-01 Dot1= 9.65D-06 I= 1 Stepn= 1.25D-01 RXN= 1.25D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 9.65D-06. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 1.25D-01 in eigenvector direction(s). Step.Grad= 5.04D-07. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.03251694 RMS(Int)= 0.00024145 Iteration 2 RMS(Cart)= 0.00044554 RMS(Int)= 0.00000663 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000663 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66948 -0.00001 0.00000 -0.00791 -0.00791 2.66157 R2 2.66949 -0.00001 0.00000 0.00261 0.00261 2.67209 R3 2.83575 -0.00001 0.00000 -0.00865 -0.00865 2.82710 R4 2.66948 -0.00002 0.00000 -0.00484 -0.00484 2.66465 R5 2.83576 -0.00001 0.00000 0.00432 0.00432 2.84007 R6 2.66944 -0.00000 0.00000 -0.00567 -0.00567 2.66377 R7 2.83578 -0.00001 0.00000 0.00445 0.00445 2.84023 R8 2.66946 -0.00000 0.00000 -0.00327 -0.00327 2.66619 R9 2.83578 -0.00001 0.00000 -0.00462 -0.00462 2.83116 R10 2.66950 -0.00001 0.00000 0.00007 0.00007 2.66957 R11 2.83574 -0.00000 0.00000 0.00322 0.00322 2.83896 R12 2.83575 -0.00001 0.00000 0.00598 0.00598 2.84172 R13 2.65015 0.00001 0.00000 0.00663 0.00664 2.65679 R14 2.65016 0.00001 0.00000 0.00589 0.00589 2.65605 R15 2.63570 -0.00000 0.00000 -0.00063 -0.00063 2.63507 R16 2.05278 0.00000 0.00000 -0.00545 -0.00545 2.04733 R17 2.63756 -0.00001 0.00000 -0.00392 -0.00392 2.63364 R18 2.05411 -0.00000 0.00000 0.00132 0.00132 2.05543 R19 2.63755 -0.00000 0.00000 -0.00287 -0.00287 2.63468 R20 2.05382 -0.00000 0.00000 0.00107 0.00107 2.05490 R21 2.63569 0.00000 0.00000 0.00205 0.00205 2.63773 R22 2.05411 -0.00000 0.00000 0.00080 0.00080 2.05491 R23 2.05277 0.00000 0.00000 -0.00018 -0.00018 2.05260 R24 2.65013 0.00001 0.00000 0.00348 0.00348 2.65361 R25 2.65016 0.00000 0.00000 0.00200 0.00200 2.65216 R26 2.63569 0.00000 0.00000 0.00216 0.00216 2.63785 R27 2.05278 0.00000 0.00000 0.00075 0.00075 2.05352 R28 2.63756 0.00000 0.00000 -0.00147 -0.00147 2.63608 R29 2.05411 -0.00000 0.00000 0.00112 0.00112 2.05523 R30 2.63755 0.00000 0.00000 -0.00166 -0.00166 2.63589 R31 2.05382 -0.00000 0.00000 0.00088 0.00088 2.05470 R32 2.63570 -0.00000 0.00000 -0.00070 -0.00070 2.63499 R33 2.05411 -0.00000 0.00000 0.00086 0.00086 2.05497 R34 2.05279 -0.00000 0.00000 -0.00344 -0.00344 2.04936 R35 2.65013 0.00001 0.00000 0.00010 0.00010 2.65023 R36 2.65014 -0.00000 0.00000 0.00116 0.00116 2.65131 R37 2.63569 -0.00000 0.00000 0.00103 0.00103 2.63673 R38 2.05279 0.00000 0.00000 -0.00109 -0.00109 2.05170 R39 2.63755 -0.00000 0.00000 -0.00233 -0.00233 2.63522 R40 2.05411 0.00000 0.00000 0.00107 0.00107 2.05518 R41 2.63756 -0.00000 0.00000 -0.00114 -0.00114 2.63642 R42 2.05382 -0.00000 0.00000 0.00084 0.00084 2.05467 R43 2.63569 0.00000 0.00000 0.00202 0.00202 2.63771 R44 2.05411 -0.00000 0.00000 0.00101 0.00101 2.05512 R45 2.05278 -0.00000 0.00000 -0.00132 -0.00132 2.05146 R46 2.65014 0.00001 0.00000 0.00486 0.00486 2.65501 R47 2.65014 0.00001 0.00000 0.00514 0.00514 2.65528 R48 2.63570 -0.00000 0.00000 -0.00097 -0.00097 2.63473 R49 2.05278 0.00000 0.00000 -0.00362 -0.00362 2.04917 R50 2.63756 -0.00001 0.00000 -0.00396 -0.00396 2.63360 R51 2.05411 -0.00000 0.00000 0.00107 0.00107 2.05518 R52 2.63755 -0.00000 0.00000 -0.00321 -0.00321 2.63434 R53 2.05382 -0.00000 0.00000 0.00098 0.00098 2.05480 R54 2.63570 -0.00000 0.00000 0.00259 0.00259 2.63829 R55 2.05411 -0.00000 0.00000 0.00091 0.00091 2.05502 R56 2.05278 0.00000 0.00000 -0.00002 -0.00002 2.05276 R57 2.65014 0.00000 0.00000 0.00143 0.00143 2.65157 R58 2.65015 0.00000 0.00000 0.00602 0.00602 2.65617 R59 2.63571 -0.00000 0.00000 0.00026 0.00026 2.63596 R60 2.05279 -0.00000 0.00000 -0.00371 -0.00371 2.04908 R61 2.63754 0.00000 0.00000 -0.00287 -0.00287 2.63467 R62 2.05411 -0.00000 0.00000 0.00076 0.00076 2.05487 R63 2.63756 -0.00000 0.00000 -0.00108 -0.00108 2.63648 R64 2.05382 -0.00000 0.00000 0.00098 0.00098 2.05480 R65 2.63568 0.00000 0.00000 0.00147 0.00147 2.63716 R66 2.05411 -0.00000 0.00000 0.00130 0.00130 2.05541 R67 2.05278 0.00000 0.00000 -0.00111 -0.00111 2.05167 R68 2.65016 -0.00000 0.00000 0.00017 0.00017 2.65033 R69 2.65014 0.00001 0.00000 0.00034 0.00034 2.65047 R70 2.63569 0.00000 0.00000 0.00184 0.00184 2.63753 R71 2.05278 -0.00000 0.00000 -0.00126 -0.00126 2.05152 R72 2.63756 -0.00000 0.00000 -0.00168 -0.00168 2.63587 R73 2.05411 -0.00000 0.00000 0.00098 0.00098 2.05509 R74 2.63755 -0.00000 0.00000 -0.00145 -0.00145 2.63610 R75 2.05382 -0.00000 0.00000 0.00085 0.00085 2.05467 R76 2.63569 0.00000 0.00000 0.00031 0.00031 2.63600 R77 2.05411 0.00000 0.00000 0.00116 0.00116 2.05527 R78 2.05279 0.00000 0.00000 -0.00141 -0.00141 2.05137 A1 2.09439 -0.00000 0.00000 0.00067 0.00066 2.09505 A2 2.09432 0.00002 0.00000 -0.00587 -0.00587 2.08846 A3 2.09447 -0.00001 0.00000 0.00520 0.00520 2.09968 A4 2.09439 0.00001 0.00000 0.00421 0.00420 2.09859 A5 2.09442 0.00000 0.00000 -0.00299 -0.00299 2.09142 A6 2.09438 -0.00001 0.00000 -0.00121 -0.00121 2.09317 A7 2.09441 -0.00000 0.00000 -0.00292 -0.00292 2.09148 A8 2.09438 0.00001 0.00000 0.00457 0.00458 2.09896 A9 2.09440 -0.00000 0.00000 -0.00166 -0.00165 2.09274 A10 2.09440 -0.00001 0.00000 0.00167 0.00167 2.09607 A11 2.09440 -0.00000 0.00000 0.00055 0.00055 2.09495 A12 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0.00098 0.00095 D161 0.00235 0.00000 0.00000 0.00299 0.00298 0.00534 D162 3.14156 0.00000 0.00000 0.00202 0.00202 -3.13960 D163 -3.13925 0.00000 0.00000 0.00190 0.00189 -3.13736 D164 -0.00004 0.00000 0.00000 0.00093 0.00093 0.00089 D165 -0.00477 -0.00000 0.00000 -0.00338 -0.00338 -0.00815 D166 3.13304 -0.00000 0.00000 0.00180 0.00179 3.13483 D167 3.13919 -0.00000 0.00000 -0.00241 -0.00241 3.13678 D168 -0.00618 0.00000 0.00000 0.00276 0.00275 -0.00343 D169 -3.13905 0.00000 0.00000 -0.00361 -0.00360 3.14054 D170 0.00633 -0.00000 0.00000 -0.00578 -0.00577 0.00056 D171 0.00241 0.00000 0.00000 -0.00133 -0.00133 0.00107 D172 -3.13540 0.00000 0.00000 -0.00350 -0.00350 -3.13891 D173 -3.13925 -0.00000 0.00000 0.00351 0.00352 -3.13572 D174 0.00615 -0.00000 0.00000 -0.00281 -0.00280 0.00334 D175 0.00249 -0.00000 0.00000 0.00123 0.00123 0.00372 D176 -3.13530 -0.00000 0.00000 -0.00509 -0.00510 -3.14040 D177 -0.00489 -0.00000 0.00000 -0.00002 -0.00001 -0.00491 D178 3.13914 -0.00000 0.00000 0.00012 0.00012 3.13926 D179 3.13290 0.00000 0.00000 0.00216 0.00217 3.13507 D180 -0.00626 0.00000 0.00000 0.00230 0.00230 -0.00395 D181 0.00244 0.00000 0.00000 0.00149 0.00149 0.00393 D182 -3.13916 0.00000 0.00000 0.00034 0.00034 -3.13882 D183 3.14159 0.00000 0.00000 0.00135 0.00135 -3.14025 D184 -0.00001 0.00000 0.00000 0.00020 0.00020 0.00019 D185 0.00241 -0.00000 0.00000 -0.00159 -0.00159 0.00082 D186 3.14154 0.00000 0.00000 0.00051 0.00051 -3.14114 D187 -3.13917 -0.00000 0.00000 -0.00044 -0.00044 -3.13961 D188 -0.00005 0.00000 0.00000 0.00166 0.00166 0.00161 D189 -0.00492 0.00000 0.00000 0.00022 0.00022 -0.00470 D190 3.13285 0.00000 0.00000 0.00657 0.00658 3.13943 D191 3.13913 -0.00000 0.00000 -0.00187 -0.00187 3.13726 D192 -0.00628 0.00000 0.00000 0.00449 0.00449 -0.00180 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.134207 0.001800 NO RMS Displacement 0.032624 0.001200 NO Predicted change in Energy=-1.805791D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C42H30 Framework group C1[X(C42H30)] Deg. of freedom 210 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.391680 0.223529 0.004035 2 6 0 0.886579 -1.091219 0.008626 3 6 0 -0.505252 -1.317276 0.006459 4 6 0 -1.393452 -0.222721 0.000382 5 6 0 -0.891402 1.095819 0.002191 6 6 0 0.502843 1.323255 0.004203 7 6 0 1.041618 2.727197 0.007383 8 6 0 0.896433 3.563005 -1.113747 9 6 0 1.406148 4.860918 -1.109694 10 6 0 2.062937 5.356563 0.015143 11 6 0 2.211355 4.544272 1.138522 12 6 0 1.709466 3.241812 1.131944 13 1 0 1.837860 2.614607 2.009402 14 1 0 2.721423 4.921590 2.021658 15 1 0 2.455663 6.370570 0.016453 16 1 0 1.288051 5.488114 -1.990453 17 1 0 0.387615 3.195650 -1.996875 18 6 0 -1.839385 2.261266 0.004148 19 6 0 -2.630201 2.551674 -1.119304 20 6 0 -3.507252 3.637623 -1.119141 21 6 0 -3.615664 4.447958 0.011125 22 6 0 -2.838381 4.169025 1.135244 23 6 0 -1.956079 3.089293 1.131292 24 1 0 -1.350927 2.885659 2.007880 25 1 0 -2.916587 4.795760 2.020469 26 1 0 -4.300702 5.292308 0.015210 27 1 0 -4.107319 3.847660 -2.001545 28 1 0 -2.557733 1.921422 -2.001572 29 6 0 -2.873072 -0.457782 -0.005199 30 6 0 -3.658242 -0.151271 1.115695 31 6 0 -5.035511 -0.374658 1.106745 32 6 0 -5.653242 -0.904956 -0.025428 33 6 0 -4.885074 -1.212861 -1.148596 34 6 0 -3.506586 -0.993951 -1.136402 35 1 0 -2.914093 -1.241970 -2.011583 36 1 0 -5.357527 -1.626429 -2.036547 37 1 0 -6.726772 -1.077178 -0.032846 38 1 0 -5.625736 -0.132934 1.987643 39 1 0 -3.186410 0.264461 2.000741 40 6 0 -1.044763 -2.720087 0.009370 41 6 0 -0.894882 -3.546301 -1.117059 42 6 0 -1.400208 -4.845730 -1.123359 43 6 0 -2.057380 -5.352109 -0.003566 44 6 0 -2.209918 -4.548904 1.125558 45 6 0 -1.712093 -3.244561 1.129162 46 1 0 -1.842680 -2.625291 2.012023 47 1 0 -2.719302 -4.934579 2.005541 48 1 0 -2.447064 -6.367219 -0.009883 49 1 0 -1.277742 -5.465598 -2.008539 50 1 0 -0.382485 -3.169643 -1.995375 51 6 0 1.835529 -2.256627 0.014211 52 6 0 1.962521 -3.082116 1.141718 53 6 0 2.848436 -4.159551 1.145570 54 6 0 3.621502 -4.440306 0.019797 55 6 0 3.504633 -3.633499 -1.112410 56 6 0 2.624096 -2.550846 -1.111519 57 1 0 2.546676 -1.926582 -1.996413 58 1 0 4.101651 -3.844721 -1.996715 59 1 0 4.309667 -5.282182 0.023338 60 1 0 2.932596 -4.782869 2.032596 61 1 0 1.362643 -2.879509 2.021981 62 6 0 2.870703 0.448354 -0.004316 63 6 0 3.497203 0.977708 -1.141975 64 6 0 4.875810 1.194401 -1.164826 65 6 0 5.650855 0.889988 -0.045795 66 6 0 5.040112 0.363925 1.092704 67 6 0 3.663000 0.142639 1.111931 68 1 0 3.195383 -0.268906 2.000955 69 1 0 5.636544 0.124017 1.969967 70 1 0 6.724587 1.060468 -0.060667 71 1 0 5.341967 1.603744 -2.058026 72 1 0 2.898225 1.222225 -2.013756 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0969760 0.0969443 0.0532046 Standard basis: 6-31G(d) (6D, 7F) There are 690 symmetry adapted cartesian basis functions of A symmetry. There are 690 symmetry adapted basis functions of A symmetry. 690 basis functions, 1296 primitive gaussians, 690 cartesian basis functions 141 alpha electrons 141 beta electrons nuclear repulsion energy 4599.1418246170 Hartrees. NAtoms= 72 NActive= 72 NUniq= 72 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 690 RedAO= T EigKep= 1.35D-04 NBF= 690 NBsUse= 690 1.00D-06 EigRej= -1.00D+00 NBFU= 690 Initial guess from the checkpoint file: "/scratch/webmo-5066/610743/Gau-11051.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.994161 -0.000018 -0.000149 0.107904 Ang= -12.39 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1618.55007632 A.U. after 12 cycles NFock= 12 Conv=0.75D-08 -V/T= 2.0099 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001758713 -0.001425160 -0.001220018 2 6 -0.002800092 0.000696761 0.003602633 3 6 0.000708077 -0.000378179 0.002897256 4 6 0.001180549 -0.000771252 -0.000490784 5 6 0.000569847 -0.000226214 -0.002924557 6 6 -0.000741417 0.000022302 -0.000637161 7 6 -0.000040998 -0.000025714 -0.002236126 8 6 -0.001786412 -0.002514688 0.001129884 9 6 0.000719971 0.001410577 -0.000165650 10 6 -0.000163367 -0.000882615 -0.001778406 11 6 -0.000176247 -0.000093695 0.001469029 12 6 0.000587209 0.001014122 0.000989978 13 1 -0.000011950 0.000145789 0.000464221 14 1 0.000068399 0.000225385 0.000352048 15 1 -0.000052322 0.000019203 0.000329374 16 1 -0.000007138 -0.000182181 0.000463463 17 1 0.000932621 0.001290567 0.001687919 18 6 0.000953339 0.000366620 -0.000446185 19 6 -0.000464884 -0.000042764 -0.000086403 20 6 -0.000952871 0.000057180 0.000783792 21 6 0.000925252 0.000142362 -0.000665683 22 6 -0.000014202 -0.001177738 -0.000348241 23 6 0.000530904 0.001905145 0.000424266 24 1 -0.000944984 -0.000831617 0.000221717 25 1 -0.000095109 0.000223829 0.000084387 26 1 -0.000246049 -0.000032732 0.000141382 27 1 -0.000391453 -0.000252444 0.000219484 28 1 -0.000291157 -0.000353695 0.000167166 29 6 0.001557520 0.000741062 0.001285786 30 6 0.000274290 0.000316778 0.000346257 31 6 -0.000530215 -0.001076467 -0.000349948 32 6 0.001049215 0.000471442 0.000525733 33 6 -0.000983647 0.000449389 -0.000369886 34 6 0.001189266 -0.000568335 0.000271707 35 1 -0.000394460 0.000350679 -0.000047999 36 1 -0.000218839 -0.000293296 -0.000145906 37 1 -0.000234219 0.000000419 -0.000116454 38 1 -0.000234288 0.000294174 -0.000094621 39 1 -0.000236181 -0.000239376 -0.000436388 40 6 -0.000638725 0.001117502 0.002185902 41 6 0.001080374 -0.002160406 0.000042845 42 6 -0.000607619 0.001823294 -0.000155309 43 6 0.000121963 -0.000304786 0.001956373 44 6 0.000145269 -0.000644790 -0.001690820 45 6 -0.000522144 0.000293725 -0.001241209 46 1 0.000058877 0.000087072 -0.000557662 47 1 -0.000040160 0.000150549 -0.000451332 48 1 0.000008722 0.000007118 -0.000301938 49 1 -0.000020407 -0.000243865 -0.000248456 50 1 -0.000499856 0.000474912 -0.001418557 51 6 -0.002262764 0.001770828 0.000792237 52 6 0.000122473 0.001136771 -0.000807091 53 6 0.000117391 -0.001075420 0.000552175 54 6 -0.000925500 0.000688373 0.000402121 55 6 0.000759353 -0.000456471 -0.000504049 56 6 0.000898866 -0.000490922 0.000324263 57 1 0.000580370 -0.000040501 -0.000604230 58 1 0.000499804 -0.000348144 -0.000215472 59 1 0.000285825 -0.000124625 -0.000124923 60 1 0.000210903 0.000089582 -0.000157225 61 1 0.001084054 -0.001082322 -0.000008081 62 6 -0.001608431 0.000721849 -0.002909565 63 6 -0.001497806 -0.000445248 -0.000572055 64 6 0.001055771 0.000632250 0.000169173 65 6 -0.001119950 0.000136373 -0.000448654 66 6 0.000151055 -0.000736197 0.000482428 67 6 0.000421084 0.000193292 -0.000464768 68 1 0.000131193 -0.000280980 0.000523689 69 1 0.000318040 0.000296901 0.000018648 70 1 0.000247580 0.000026287 0.000093077 71 1 0.000071003 -0.000290440 0.000205008 72 1 0.000380718 0.000302817 -0.000163611 ------------------------------------------------------------------- Cartesian Forces: Max 0.003602633 RMS 0.000897742 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003412916 RMS 0.000682701 Search for a local minimum. Step number 34 out of a maximum of 406 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 15 16 17 18 19 20 21 22 23 24 25 26 27 29 30 31 32 33 34 28 ITU= 0 1 -1 1 -1 -1 1 1 -1 -1 1 0 1 0 1 -1 1 -1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00151 0.00703 0.00927 0.01474 0.01698 Eigenvalues --- 0.02053 0.02278 0.02465 0.02555 0.02601 Eigenvalues --- 0.02637 0.02642 0.02658 0.02674 0.02706 Eigenvalues --- 0.02717 0.02733 0.02749 0.02755 0.02758 Eigenvalues --- 0.02768 0.02782 0.02782 0.02789 0.02790 Eigenvalues --- 0.02795 0.02804 0.02806 0.02814 0.02817 Eigenvalues --- 0.02822 0.02825 0.02828 0.02833 0.02833 Eigenvalues --- 0.02841 0.02844 0.02851 0.02855 0.02858 Eigenvalues --- 0.02860 0.02860 0.02862 0.02863 0.02864 Eigenvalues --- 0.02866 0.02867 0.02868 0.02870 0.02873 Eigenvalues --- 0.02874 0.02875 0.02876 0.02878 0.02879 Eigenvalues --- 0.02883 0.02886 0.02888 0.02890 0.02894 Eigenvalues --- 0.02903 0.02909 0.02916 0.02941 0.02976 Eigenvalues --- 0.03082 0.03192 0.03394 0.05886 0.14445 Eigenvalues --- 0.15411 0.15790 0.15802 0.15931 0.15961 Eigenvalues --- 0.15973 0.15985 0.15990 0.15992 0.15997 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16001 0.16001 Eigenvalues --- 0.16002 0.16004 0.16006 0.16007 0.16010 Eigenvalues --- 0.16029 0.16038 0.16071 0.16330 0.20615 Eigenvalues --- 0.21385 0.21573 0.21878 0.21949 0.21990 Eigenvalues --- 0.21998 0.21999 0.22001 0.22005 0.22025 Eigenvalues --- 0.22053 0.22073 0.22441 0.22678 0.23052 Eigenvalues --- 0.23470 0.23527 0.23560 0.23625 0.23929 Eigenvalues --- 0.24116 0.24513 0.24600 0.24936 0.25009 Eigenvalues --- 0.25199 0.25414 0.26000 0.29465 0.32930 Eigenvalues --- 0.33133 0.33157 0.33165 0.33182 0.33210 Eigenvalues --- 0.33216 0.33232 0.33249 0.33255 0.33261 Eigenvalues --- 0.33262 0.33267 0.33270 0.33273 0.33276 Eigenvalues --- 0.33281 0.33286 0.33288 0.33296 0.33324 Eigenvalues --- 0.33338 0.33355 0.33358 0.33444 0.33460 Eigenvalues --- 0.33571 0.33694 0.34119 0.34854 0.37368 Eigenvalues --- 0.39632 0.42092 0.44574 0.47699 0.48483 Eigenvalues --- 0.49311 0.49713 0.49896 0.50069 0.50132 Eigenvalues --- 0.50144 0.50197 0.50335 0.50377 0.50419 Eigenvalues --- 0.50480 0.51256 0.51847 0.52474 0.53110 Eigenvalues --- 0.53627 0.54053 0.54291 0.54540 0.55127 Eigenvalues --- 0.55235 0.55443 0.55571 0.55696 0.56201 Eigenvalues --- 0.56249 0.56300 0.56320 0.56400 0.56514 Eigenvalues --- 0.56566 0.56689 0.56699 0.56738 0.56764 Eigenvalues --- 0.56774 0.56860 0.56954 0.57121 0.57210 Eigenvalues --- 0.57226 0.57513 0.58342 0.59804 0.61240 RFO step: Lambda=-6.45998009D-04 EMin= 1.51371978D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.03009468 RMS(Int)= 0.00020299 Iteration 2 RMS(Cart)= 0.00037202 RMS(Int)= 0.00000657 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000657 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66157 0.00341 0.00000 0.00776 0.00776 2.66933 R2 2.67209 -0.00110 0.00000 -0.00270 -0.00270 2.66940 R3 2.82710 0.00267 0.00000 0.00858 0.00858 2.83567 R4 2.66465 0.00163 0.00000 0.00470 0.00470 2.66935 R5 2.84007 -0.00133 0.00000 -0.00435 -0.00435 2.83572 R6 2.66377 0.00221 0.00000 0.00564 0.00564 2.66940 R7 2.84023 -0.00182 0.00000 -0.00450 -0.00450 2.83573 R8 2.66619 0.00132 0.00000 0.00315 0.00315 2.66935 R9 2.83116 0.00151 0.00000 0.00452 0.00452 2.83568 R10 2.66957 -0.00052 0.00000 -0.00022 -0.00022 2.66935 R11 2.83896 -0.00109 0.00000 -0.00322 -0.00322 2.83574 R12 2.84172 -0.00274 0.00000 -0.00600 -0.00600 2.83573 R13 2.65679 -0.00299 0.00000 -0.00661 -0.00660 2.65019 R14 2.65605 -0.00279 0.00000 -0.00586 -0.00586 2.65019 R15 2.63507 0.00018 0.00000 0.00063 0.00064 2.63571 R16 2.04733 0.00205 0.00000 0.00547 0.00547 2.05281 R17 2.63364 0.00165 0.00000 0.00388 0.00388 2.63752 R18 2.05543 -0.00042 0.00000 -0.00131 -0.00131 2.05411 R19 2.63468 0.00120 0.00000 0.00285 0.00284 2.63752 R20 2.05490 -0.00033 0.00000 -0.00107 -0.00107 2.05382 R21 2.63773 -0.00093 0.00000 -0.00202 -0.00202 2.63571 R22 2.05491 -0.00034 0.00000 -0.00080 -0.00080 2.05411 R23 2.05260 0.00019 0.00000 0.00021 0.00021 2.05281 R24 2.65361 -0.00188 0.00000 -0.00348 -0.00348 2.65014 R25 2.65216 -0.00082 0.00000 -0.00200 -0.00200 2.65015 R26 2.63785 -0.00088 0.00000 -0.00213 -0.00213 2.63572 R27 2.05352 -0.00019 0.00000 -0.00072 -0.00072 2.05280 R28 2.63608 0.00070 0.00000 0.00147 0.00147 2.63755 R29 2.05523 -0.00047 0.00000 -0.00112 -0.00112 2.05411 R30 2.63589 0.00053 0.00000 0.00165 0.00165 2.63754 R31 2.05470 -0.00028 0.00000 -0.00088 -0.00088 2.05382 R32 2.63499 0.00025 0.00000 0.00070 0.00070 2.63569 R33 2.05497 -0.00025 0.00000 -0.00086 -0.00086 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0.00000 0.00158 0.00157 -3.13916 D126 0.00070 0.00012 0.00000 0.00532 0.00531 0.00601 D127 0.00221 -0.00002 0.00000 0.00034 0.00034 0.00255 D128 -3.13955 0.00008 0.00000 0.00409 0.00408 -3.13547 D129 -0.00784 0.00009 0.00000 0.00314 0.00313 -0.00471 D130 3.13535 0.00010 0.00000 0.00383 0.00383 3.13918 D131 3.13702 -0.00008 0.00000 -0.00375 -0.00377 3.13325 D132 -0.00298 -0.00007 0.00000 -0.00305 -0.00307 -0.00605 D133 0.00245 -0.00001 0.00000 -0.00009 -0.00010 0.00235 D134 -3.13742 -0.00005 0.00000 -0.00184 -0.00184 -3.13926 D135 -3.14074 -0.00003 0.00000 -0.00079 -0.00080 -3.14154 D136 0.00257 -0.00006 0.00000 -0.00254 -0.00254 0.00003 D137 0.00514 -0.00008 0.00000 -0.00275 -0.00275 0.00239 D138 -3.13947 -0.00005 0.00000 -0.00212 -0.00212 -3.14159 D139 -3.13817 -0.00004 0.00000 -0.00100 -0.00100 -3.13918 D140 0.00040 -0.00001 0.00000 -0.00037 -0.00037 0.00003 D141 -0.00752 0.00009 0.00000 0.00263 0.00264 -0.00488 D142 3.13424 -0.00001 0.00000 -0.00111 -0.00112 3.13312 D143 3.13708 0.00007 0.00000 0.00200 0.00201 3.13909 D144 -0.00435 -0.00004 0.00000 -0.00174 -0.00175 -0.00609 D145 -3.13677 -0.00010 0.00000 -0.00223 -0.00224 -3.13900 D146 0.00561 -0.00002 0.00000 0.00057 0.00057 0.00618 D147 0.00361 0.00001 0.00000 -0.00106 -0.00106 0.00255 D148 -3.13719 0.00009 0.00000 0.00175 0.00175 -3.13545 D149 -3.13917 0.00002 0.00000 -0.00013 -0.00012 -3.13929 D150 0.00104 0.00016 0.00000 0.00507 0.00506 0.00610 D151 0.00363 -0.00009 0.00000 -0.00130 -0.00130 0.00233 D152 -3.13935 0.00005 0.00000 0.00390 0.00389 -3.13546 D153 -0.00638 0.00004 0.00000 0.00147 0.00146 -0.00492 D154 3.13719 0.00005 0.00000 0.00190 0.00189 3.13909 D155 3.13442 -0.00004 0.00000 -0.00135 -0.00135 3.13307 D156 -0.00519 -0.00003 0.00000 -0.00092 -0.00092 -0.00611 D157 0.00184 -0.00001 0.00000 0.00051 0.00051 0.00235 D158 -3.13866 -0.00003 0.00000 -0.00052 -0.00053 -3.13919 D159 3.14144 -0.00002 0.00000 0.00008 0.00008 3.14152 D160 0.00095 -0.00003 0.00000 -0.00096 -0.00096 -0.00001 D161 0.00534 -0.00007 0.00000 -0.00283 -0.00283 0.00250 D162 -3.13960 -0.00003 0.00000 -0.00192 -0.00192 -3.14152 D163 -3.13736 -0.00005 0.00000 -0.00179 -0.00179 -3.13915 D164 0.00089 -0.00002 0.00000 -0.00088 -0.00088 0.00001 D165 -0.00815 0.00012 0.00000 0.00326 0.00327 -0.00488 D166 3.13483 -0.00001 0.00000 -0.00192 -0.00193 3.13289 D167 3.13678 0.00008 0.00000 0.00235 0.00235 3.13913 D168 -0.00343 -0.00005 0.00000 -0.00284 -0.00285 -0.00628 D169 3.14054 0.00007 0.00000 0.00379 0.00381 -3.13884 D170 0.00056 0.00008 0.00000 0.00570 0.00571 0.00627 D171 0.00107 0.00009 0.00000 0.00147 0.00147 0.00255 D172 -3.13891 0.00010 0.00000 0.00338 0.00338 -3.13553 D173 -3.13572 -0.00008 0.00000 -0.00382 -0.00380 -3.13952 D174 0.00334 0.00009 0.00000 0.00241 0.00242 0.00576 D175 0.00372 -0.00010 0.00000 -0.00144 -0.00144 0.00227 D176 -3.14040 0.00007 0.00000 0.00478 0.00478 -3.13563 D177 -0.00491 -0.00001 0.00000 0.00001 0.00001 -0.00490 D178 3.13926 -0.00001 0.00000 -0.00024 -0.00024 3.13902 D179 3.13507 -0.00002 0.00000 -0.00191 -0.00190 3.13316 D180 -0.00395 -0.00003 0.00000 -0.00215 -0.00215 -0.00611 D181 0.00393 -0.00006 0.00000 -0.00155 -0.00155 0.00238 D182 -3.13882 -0.00001 0.00000 -0.00040 -0.00040 -3.13922 D183 -3.14025 -0.00005 0.00000 -0.00130 -0.00130 -3.14155 D184 0.00019 -0.00001 0.00000 -0.00015 -0.00015 0.00004 D185 0.00082 0.00004 0.00000 0.00158 0.00158 0.00240 D186 -3.14114 -0.00001 0.00000 -0.00038 -0.00039 -3.14152 D187 -3.13961 0.00000 0.00000 0.00043 0.00043 -3.13918 D188 0.00161 -0.00005 0.00000 -0.00153 -0.00153 0.00008 D189 -0.00470 0.00004 0.00000 -0.00007 -0.00007 -0.00477 D190 3.13943 -0.00013 0.00000 -0.00632 -0.00631 3.13312 D191 3.13726 0.00009 0.00000 0.00189 0.00189 3.13915 D192 -0.00180 -0.00008 0.00000 -0.00436 -0.00436 -0.00615 Item Value Threshold Converged? Maximum Force 0.003413 0.000450 NO RMS Force 0.000683 0.000300 NO Maximum Displacement 0.129798 0.001800 NO RMS Displacement 0.030058 0.001200 NO Predicted change in Energy=-2.482910D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C42H30 Framework group C1[X(C42H30)] Deg. of freedom 210 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.018775 0.978599 -0.000177 2 6 0 1.356819 -0.392906 -0.000001 3 6 0 0.338164 -1.371510 0.000224 4 6 0 -1.018675 -0.978583 0.000074 5 6 0 -1.356724 0.392928 0.000139 6 6 0 -0.338060 1.371523 0.000031 7 6 0 -0.697300 2.828490 -0.000081 8 6 0 -1.307614 3.417311 -1.117034 9 6 0 -1.639550 4.771990 -1.119198 10 6 0 -1.371673 5.562194 -0.000341 11 6 0 -0.767050 4.987470 1.118651 12 6 0 -0.430801 3.633851 1.116681 13 1 0 0.046693 3.194945 1.988119 14 1 0 -0.553918 5.593545 1.995457 15 1 0 -1.631982 6.617396 -0.000453 16 1 0 -2.110099 5.209257 -1.996084 17 1 0 -1.526213 2.806598 -1.988405 18 6 0 -2.798083 0.810430 0.000447 19 6 0 -3.613400 0.577218 -1.116503 20 6 0 -4.952521 0.967235 -1.118151 21 6 0 -5.502673 1.593336 0.001399 22 6 0 -4.702373 1.828622 1.120425 23 6 0 -3.361993 1.443011 1.117843 24 1 0 -2.742921 1.636374 1.989272 25 1 0 -5.120465 2.315569 1.997708 26 1 0 -6.546652 1.895524 0.001782 27 1 0 -5.566640 0.779158 -1.995092 28 1 0 -3.193929 0.083193 -1.988297 29 6 0 -2.100873 -2.018094 -0.000354 30 6 0 -2.932105 -2.189770 1.116033 31 6 0 -3.936554 -3.157460 1.117462 32 6 0 -4.131726 -3.968325 -0.001661 33 6 0 -3.312894 -3.805417 -1.120153 34 6 0 -2.305312 -2.840985 -1.117389 35 1 0 -1.666637 -2.725015 -1.988405 36 1 0 -3.456116 -4.431421 -1.997164 37 1 0 -4.915644 -4.721108 -0.002158 38 1 0 -4.568459 -3.275775 1.993957 39 1 0 -2.790995 -1.556864 1.987567 40 6 0 0.697283 -2.828507 0.000277 41 6 0 1.308135 -3.417345 -1.116377 42 6 0 1.639819 -4.772082 -1.118478 43 6 0 1.371193 -5.562337 0.000166 44 6 0 0.766050 -4.987596 1.118868 45 6 0 0.430003 -3.633925 1.116804 46 1 0 -0.047953 -3.195031 1.987988 47 1 0 0.552296 -5.593707 1.995498 48 1 0 1.631324 -6.617583 0.000113 49 1 0 2.110752 -5.209355 -1.995154 50 1 0 1.527242 -2.806637 -1.987617 51 6 0 2.798194 -0.810323 0.000074 52 6 0 3.361975 -1.444089 1.116863 53 6 0 4.702353 -1.829721 1.119174 54 6 0 5.502762 -1.593294 0.000468 55 6 0 4.952732 -0.966012 -1.118487 56 6 0 3.613627 -0.575963 -1.116556 57 1 0 3.194264 -0.080930 -1.987831 58 1 0 5.566944 -0.777035 -1.995170 59 1 0 6.546737 -1.895501 0.000635 60 1 0 5.120358 -2.317577 1.995992 61 1 0 2.742797 -1.638378 1.988009 62 6 0 2.100929 2.018150 -0.000114 63 6 0 2.305122 2.842029 -1.116471 64 6 0 3.312795 3.806367 -1.118665 65 6 0 4.131943 3.968232 -0.000257 66 6 0 3.936961 3.156449 1.118234 67 6 0 2.932427 2.188850 1.116231 68 1 0 2.791486 1.555221 1.987264 69 1 0 4.569078 3.273972 1.994684 70 1 0 4.915946 4.720927 -0.000321 71 1 0 3.455849 4.433107 -1.995178 72 1 0 1.666230 2.726887 -1.987434 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0970981 0.0970879 0.0532056 Standard basis: 6-31G(d) (6D, 7F) There are 690 symmetry adapted cartesian basis functions of A symmetry. There are 690 symmetry adapted basis functions of A symmetry. 690 basis functions, 1296 primitive gaussians, 690 cartesian basis functions 141 alpha electrons 141 beta electrons nuclear repulsion energy 4602.0239307794 Hartrees. NAtoms= 72 NActive= 72 NUniq= 72 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 690 RedAO= T EigKep= 1.37D-04 NBF= 690 NBsUse= 690 1.00D-06 EigRej= -1.00D+00 NBFU= 690 Initial guess from the checkpoint file: "/scratch/webmo-5066/610743/Gau-11051.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.954241 -0.000038 0.000183 -0.299039 Ang= -34.80 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1618.55042917 A.U. after 12 cycles NFock= 12 Conv=0.74D-08 -V/T= 2.0099 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000024306 -0.000042716 -0.000041031 2 6 -0.000014870 0.000007677 0.000037014 3 6 0.000013602 0.000007512 -0.000014077 4 6 -0.000024111 -0.000016232 0.000024842 5 6 -0.000004405 0.000005455 -0.000035801 6 6 0.000003620 0.000009254 0.000017640 7 6 -0.000010492 -0.000005567 -0.000042615 8 6 0.000012817 -0.000018952 0.000005023 9 6 -0.000008636 0.000010551 -0.000003978 10 6 0.000001449 0.000000133 -0.000006855 11 6 0.000004809 -0.000003252 0.000011080 12 6 0.000007388 0.000018103 0.000024198 13 1 -0.000000917 0.000009555 0.000002236 14 1 -0.000002120 0.000000335 0.000000689 15 1 0.000001872 -0.000000297 -0.000000417 16 1 0.000001826 -0.000000212 0.000001736 17 1 -0.000003482 -0.000010037 0.000009388 18 6 0.000037926 -0.000000616 -0.000014337 19 6 -0.000002533 -0.000007161 0.000021348 20 6 -0.000004823 -0.000007930 0.000000011 21 6 -0.000004646 0.000004155 -0.000004204 22 6 0.000007351 0.000001683 -0.000006078 23 6 -0.000013536 0.000014456 0.000007230 24 1 -0.000003507 0.000000187 0.000003083 25 1 -0.000000220 0.000000633 -0.000001893 26 1 0.000000815 -0.000000043 0.000000517 27 1 0.000001007 0.000000434 0.000002035 28 1 -0.000004233 -0.000009882 0.000004689 29 6 0.000029972 -0.000002973 -0.000007225 30 6 0.000000334 0.000010060 -0.000006905 31 6 -0.000005081 -0.000005183 0.000000713 32 6 0.000006255 0.000006982 0.000000915 33 6 -0.000007555 -0.000006562 -0.000000636 34 6 -0.000003589 -0.000005110 0.000007968 35 1 -0.000003205 -0.000000612 -0.000001277 36 1 -0.000001342 0.000000078 0.000002732 37 1 0.000000180 0.000000405 0.000000013 38 1 0.000000076 -0.000000149 -0.000001294 39 1 -0.000001352 0.000011273 0.000000988 40 6 0.000011723 0.000023187 0.000034970 41 6 -0.000003022 -0.000013284 0.000003075 42 6 0.000007731 0.000009698 0.000001802 43 6 -0.000003818 0.000000297 0.000006252 44 6 -0.000002647 -0.000003965 -0.000010452 45 6 -0.000008062 0.000006165 -0.000025228 46 1 -0.000000256 0.000005145 -0.000004536 47 1 0.000001063 -0.000000063 -0.000000762 48 1 -0.000001402 0.000000189 0.000000204 49 1 -0.000001979 -0.000000583 -0.000001103 50 1 -0.000003140 -0.000013088 -0.000008258 51 6 -0.000025023 0.000006998 0.000026868 52 6 0.000006106 0.000009996 -0.000008604 53 6 -0.000004141 0.000001233 0.000002541 54 6 0.000004272 0.000007239 0.000001852 55 6 0.000001810 -0.000009877 0.000004632 56 6 0.000002407 -0.000012327 -0.000022547 57 1 0.000003891 -0.000008736 0.000004809 58 1 -0.000000569 -0.000000289 -0.000002621 59 1 -0.000000395 -0.000000222 -0.000000256 60 1 0.000000809 0.000000748 0.000002017 61 1 0.000000261 -0.000001249 -0.000002227 62 6 -0.000031411 0.000009728 0.000005725 63 6 0.000002640 -0.000003253 0.000000345 64 6 0.000007143 -0.000005686 0.000001565 65 6 -0.000005911 0.000004305 -0.000003112 66 6 0.000006088 -0.000006992 -0.000001364 67 6 -0.000002387 0.000009552 -0.000000702 68 1 0.000002620 0.000010552 -0.000004139 69 1 -0.000000194 0.000000737 0.000001357 70 1 -0.000000101 0.000000283 -0.000000625 71 1 0.000001942 -0.000001125 -0.000002676 72 1 0.000003003 -0.000000748 0.000003733 ------------------------------------------------------------------- Cartesian Forces: Max 0.000042716 RMS 0.000010961 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000041317 RMS 0.000007776 Search for a local minimum. Step number 35 out of a maximum of 406 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 19 20 21 22 23 24 25 26 27 29 30 31 32 33 28 34 35 DE= -3.53D-04 DEPred=-2.48D-05 R= 1.42D+01 TightC=F SS= 1.41D+00 RLast= 1.14D-01 DXNew= 8.4090D-02 3.4099D-01 Trust test= 1.42D+01 RLast= 1.14D-01 DXMaxT set to 8.41D-02 ITU= 1 0 1 -1 1 -1 -1 1 1 -1 -1 1 0 1 0 1 -1 1 -1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00246 0.00684 0.00787 0.01223 0.01584 Eigenvalues --- 0.02072 0.02189 0.02467 0.02534 0.02583 Eigenvalues --- 0.02635 0.02645 0.02651 0.02658 0.02696 Eigenvalues --- 0.02713 0.02735 0.02750 0.02752 0.02762 Eigenvalues --- 0.02772 0.02778 0.02783 0.02789 0.02793 Eigenvalues --- 0.02795 0.02803 0.02809 0.02815 0.02818 Eigenvalues --- 0.02822 0.02824 0.02830 0.02833 0.02841 Eigenvalues --- 0.02843 0.02847 0.02854 0.02858 0.02859 Eigenvalues --- 0.02860 0.02862 0.02863 0.02863 0.02864 Eigenvalues --- 0.02866 0.02868 0.02869 0.02870 0.02873 Eigenvalues --- 0.02873 0.02875 0.02877 0.02879 0.02883 Eigenvalues --- 0.02885 0.02888 0.02890 0.02890 0.02897 Eigenvalues --- 0.02908 0.02910 0.02933 0.02949 0.02992 Eigenvalues --- 0.03104 0.03374 0.03472 0.04693 0.14295 Eigenvalues --- 0.15435 0.15694 0.15794 0.15913 0.15959 Eigenvalues --- 0.15971 0.15979 0.15988 0.15994 0.15998 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16001 0.16002 Eigenvalues --- 0.16003 0.16005 0.16007 0.16009 0.16016 Eigenvalues --- 0.16020 0.16041 0.16110 0.16313 0.20152 Eigenvalues --- 0.20805 0.21511 0.21803 0.21939 0.21990 Eigenvalues --- 0.21997 0.21999 0.22000 0.22005 0.22014 Eigenvalues --- 0.22032 0.22099 0.22227 0.22466 0.23026 Eigenvalues --- 0.23474 0.23521 0.23569 0.23687 0.23966 Eigenvalues --- 0.24159 0.24521 0.24657 0.24921 0.25016 Eigenvalues --- 0.25165 0.25557 0.25785 0.28475 0.32942 Eigenvalues --- 0.33139 0.33156 0.33166 0.33180 0.33210 Eigenvalues --- 0.33219 0.33232 0.33245 0.33255 0.33261 Eigenvalues --- 0.33263 0.33267 0.33270 0.33273 0.33277 Eigenvalues --- 0.33280 0.33286 0.33289 0.33296 0.33324 Eigenvalues --- 0.33337 0.33339 0.33365 0.33445 0.33468 Eigenvalues --- 0.33592 0.33695 0.34322 0.34954 0.37636 Eigenvalues --- 0.39982 0.42176 0.44597 0.47618 0.48366 Eigenvalues --- 0.49251 0.49672 0.49997 0.50045 0.50139 Eigenvalues --- 0.50163 0.50211 0.50321 0.50368 0.50403 Eigenvalues --- 0.50939 0.51261 0.51817 0.52446 0.53184 Eigenvalues --- 0.53602 0.54039 0.54383 0.54765 0.55231 Eigenvalues --- 0.55238 0.55449 0.55727 0.55739 0.56139 Eigenvalues --- 0.56218 0.56287 0.56303 0.56403 0.56521 Eigenvalues --- 0.56570 0.56661 0.56704 0.56727 0.56769 Eigenvalues --- 0.56835 0.56908 0.56954 0.57139 0.57203 Eigenvalues --- 0.57256 0.58028 0.58328 0.59802 0.62104 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 35 34 RFO step: Lambda=-8.67235756D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.05580 -0.05580 Iteration 1 RMS(Cart)= 0.00273607 RMS(Int)= 0.00000183 Iteration 2 RMS(Cart)= 0.00000352 RMS(Int)= 0.00000036 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66933 0.00004 0.00043 -0.00023 0.00020 2.66953 R2 2.66940 0.00000 -0.00015 0.00033 0.00018 2.66958 R3 2.83567 0.00001 0.00048 -0.00036 0.00012 2.83579 R4 2.66935 0.00001 0.00026 -0.00016 0.00011 2.66946 R5 2.83572 0.00001 -0.00024 0.00039 0.00015 2.83587 R6 2.66940 -0.00000 0.00031 -0.00036 -0.00005 2.66936 R7 2.83573 -0.00000 -0.00025 0.00034 0.00009 2.83581 R8 2.66935 0.00001 0.00018 -0.00001 0.00016 2.66951 R9 2.83568 0.00001 0.00025 -0.00007 0.00018 2.83586 R10 2.66935 -0.00001 -0.00001 0.00024 0.00023 2.66958 R11 2.83574 0.00001 -0.00018 0.00025 0.00007 2.83581 R12 2.83573 -0.00000 -0.00033 0.00039 0.00005 2.83578 R13 2.65019 -0.00003 -0.00037 0.00034 -0.00003 2.65015 R14 2.65019 -0.00004 -0.00033 0.00023 -0.00010 2.65009 R15 2.63571 0.00000 0.00004 -0.00004 -0.00000 2.63570 R16 2.05281 -0.00001 0.00031 -0.00037 -0.00006 2.05274 R17 2.63752 0.00000 0.00022 -0.00016 0.00006 2.63758 R18 2.05411 -0.00000 -0.00007 0.00008 0.00001 2.05412 R19 2.63752 0.00001 0.00016 -0.00009 0.00007 2.63758 R20 2.05382 0.00000 -0.00006 0.00007 0.00001 2.05383 R21 2.63571 -0.00000 -0.00011 0.00009 -0.00002 2.63569 R22 2.05411 0.00000 -0.00004 0.00006 0.00001 2.05412 R23 2.05281 -0.00000 0.00001 -0.00009 -0.00008 2.05273 R24 2.65014 -0.00003 -0.00019 0.00022 0.00003 2.65017 R25 2.65015 -0.00002 -0.00011 0.00009 -0.00002 2.65013 R26 2.63572 -0.00000 -0.00012 0.00012 -0.00000 2.63572 R27 2.05280 -0.00001 -0.00004 -0.00004 -0.00008 2.05272 R28 2.63755 -0.00000 0.00008 -0.00009 -0.00001 2.63754 R29 2.05411 0.00000 -0.00006 0.00008 0.00002 2.05412 R30 2.63754 -0.00000 0.00009 -0.00007 0.00002 2.63757 R31 2.05382 0.00000 -0.00005 0.00006 0.00001 2.05383 R32 2.63569 0.00001 0.00004 -0.00004 0.00000 2.63569 R33 2.05411 0.00000 -0.00005 0.00005 0.00000 2.05411 R34 2.05279 0.00000 0.00019 -0.00020 -0.00001 2.05278 R35 2.65016 -0.00002 -0.00000 -0.00013 -0.00014 2.65002 R36 2.65014 -0.00001 -0.00006 0.00004 -0.00003 2.65011 R37 2.63571 -0.00000 -0.00006 0.00006 0.00000 2.63571 R38 2.05281 -0.00001 0.00006 -0.00014 -0.00008 2.05274 R39 2.63753 0.00001 0.00013 -0.00006 0.00007 2.63760 R40 2.05411 0.00000 -0.00006 0.00007 0.00001 2.05412 R41 2.63754 -0.00000 0.00006 -0.00002 0.00004 2.63758 R42 2.05382 0.00000 -0.00005 0.00005 0.00001 2.05383 R43 2.63572 -0.00000 -0.00011 0.00011 -0.00001 2.63571 R44 2.05411 0.00000 -0.00006 0.00007 0.00002 2.05413 R45 2.05279 0.00000 0.00007 -0.00006 0.00001 2.05280 R46 2.65019 -0.00002 -0.00027 0.00015 -0.00011 2.65008 R47 2.65018 -0.00004 -0.00028 0.00010 -0.00019 2.65000 R48 2.63570 0.00000 0.00005 -0.00005 0.00001 2.63570 R49 2.05280 -0.00000 0.00020 -0.00022 -0.00002 2.05278 R50 2.63752 0.00000 0.00022 -0.00016 0.00006 2.63758 R51 2.05411 -0.00000 -0.00006 0.00007 0.00001 2.05412 R52 2.63752 0.00001 0.00018 -0.00012 0.00006 2.63758 R53 2.05382 0.00000 -0.00005 0.00006 0.00001 2.05383 R54 2.63572 -0.00000 -0.00014 0.00015 0.00001 2.63572 R55 2.05411 0.00000 -0.00005 0.00007 0.00001 2.05412 R56 2.05280 -0.00000 0.00000 -0.00004 -0.00004 2.05275 R57 2.65015 -0.00001 -0.00008 0.00001 -0.00006 2.65009 R58 2.65015 -0.00002 -0.00034 0.00034 0.00000 2.65015 R59 2.63570 0.00000 -0.00001 0.00003 0.00002 2.63571 R60 2.05279 0.00000 0.00021 -0.00022 -0.00001 2.05278 R61 2.63754 -0.00000 0.00016 -0.00015 0.00001 2.63756 R62 2.05411 0.00000 -0.00004 0.00005 0.00001 2.05412 R63 2.63756 -0.00000 0.00006 -0.00009 -0.00003 2.63752 R64 2.05382 0.00000 -0.00005 0.00006 0.00001 2.05383 R65 2.63571 -0.00000 -0.00008 0.00009 0.00001 2.63572 R66 2.05411 0.00000 -0.00007 0.00009 0.00002 2.05413 R67 2.05280 -0.00001 0.00006 -0.00015 -0.00008 2.05272 R68 2.65015 -0.00001 -0.00001 0.00002 0.00001 2.65016 R69 2.65017 -0.00002 -0.00002 -0.00011 -0.00013 2.65004 R70 2.63571 -0.00000 -0.00010 0.00008 -0.00002 2.63569 R71 2.05278 0.00000 0.00007 -0.00006 0.00001 2.05280 R72 2.63753 0.00000 0.00009 -0.00003 0.00006 2.63759 R73 2.05411 0.00000 -0.00005 0.00007 0.00002 2.05413 R74 2.63753 0.00000 0.00008 -0.00001 0.00006 2.63759 R75 2.05382 0.00000 -0.00005 0.00006 0.00001 2.05383 R76 2.63570 -0.00000 -0.00002 0.00002 0.00001 2.63571 R77 2.05411 -0.00000 -0.00006 0.00007 0.00001 2.05412 R78 2.05281 -0.00001 0.00008 -0.00017 -0.00009 2.05272 A1 2.09433 0.00000 -0.00004 0.00019 0.00015 2.09448 A2 2.09446 0.00000 0.00033 -0.00069 -0.00036 2.09410 A3 2.09439 -0.00000 -0.00029 0.00051 0.00021 2.09461 A4 2.09448 -0.00002 -0.00023 0.00007 -0.00016 2.09433 A5 2.09434 0.00002 0.00016 0.00013 0.00029 2.09463 A6 2.09436 0.00000 0.00007 -0.00020 -0.00014 2.09422 A7 2.09437 0.00001 0.00016 -0.00012 0.00004 2.09441 A8 2.09448 -0.00000 -0.00025 0.00013 -0.00012 2.09436 A9 2.09434 -0.00001 0.00009 -0.00001 0.00008 2.09441 A10 2.09434 0.00001 -0.00010 0.00028 0.00018 2.09452 A11 2.09443 0.00001 -0.00003 -0.00011 -0.00014 2.09429 A12 2.09442 -0.00001 0.00013 -0.00017 -0.00004 2.09438 A13 2.09447 -0.00001 -0.00010 -0.00005 -0.00015 2.09432 A14 2.09440 -0.00001 -0.00003 -0.00010 -0.00013 2.09428 A15 2.09431 0.00001 0.00013 0.00014 0.00028 2.09459 A16 2.09438 0.00001 0.00031 -0.00037 -0.00006 2.09432 A17 2.09442 -0.00001 -0.00006 -0.00004 -0.00009 2.09432 A18 2.09439 -0.00000 -0.00025 0.00041 0.00015 2.09454 A19 2.10818 0.00001 -0.00029 0.00060 0.00031 2.10849 A20 2.10833 -0.00003 -0.00011 -0.00022 -0.00033 2.10799 A21 2.06668 0.00002 0.00040 -0.00038 0.00002 2.06670 A22 2.10901 0.00000 -0.00004 0.00011 0.00006 2.10907 A23 2.08334 -0.00001 -0.00042 0.00025 -0.00017 2.08317 A24 2.09083 0.00001 0.00047 -0.00035 0.00011 2.09094 A25 2.09783 -0.00001 -0.00017 0.00010 -0.00007 2.09776 A26 2.08862 0.00000 0.00002 -0.00003 -0.00001 2.08861 A27 2.09673 0.00001 0.00015 -0.00008 0.00007 2.09680 A28 2.08600 -0.00001 -0.00004 0.00000 -0.00003 2.08596 A29 2.09860 0.00000 0.00005 -0.00004 0.00001 2.09861 A30 2.09859 0.00000 -0.00002 0.00004 0.00002 2.09861 A31 2.09779 -0.00000 0.00009 -0.00004 0.00005 2.09784 A32 2.09677 0.00000 -0.00001 -0.00001 -0.00002 2.09675 A33 2.08863 -0.00000 -0.00008 0.00005 -0.00003 2.08860 A34 2.10905 -0.00000 -0.00024 0.00020 -0.00003 2.10902 A35 2.08324 -0.00001 -0.00005 0.00005 0.00000 2.08325 A36 2.09088 0.00001 0.00029 -0.00026 0.00003 2.09091 A37 2.10830 -0.00002 -0.00018 0.00012 -0.00006 2.10824 A38 2.10818 0.00000 0.00004 -0.00001 0.00004 2.10821 A39 2.06671 0.00001 0.00014 -0.00011 0.00003 2.06674 A40 2.10903 -0.00000 -0.00013 0.00011 -0.00002 2.10901 A41 2.08325 -0.00001 -0.00011 0.00011 0.00000 2.08326 A42 2.09089 0.00001 0.00024 -0.00022 0.00002 2.09092 A43 2.09778 0.00000 0.00013 -0.00013 0.00001 2.09779 A44 2.08864 -0.00000 -0.00012 0.00010 -0.00002 2.08862 A45 2.09676 0.00000 -0.00002 0.00003 0.00002 2.09678 A46 2.08600 -0.00000 -0.00005 0.00006 0.00001 2.08601 A47 2.09859 0.00000 0.00003 -0.00005 -0.00001 2.09858 A48 2.09859 0.00000 0.00002 -0.00001 0.00000 2.09859 A49 2.09780 -0.00000 -0.00014 0.00014 -0.00001 2.09780 A50 2.09676 0.00000 0.00009 -0.00008 0.00001 2.09677 A51 2.08862 0.00000 0.00006 -0.00006 -0.00000 2.08861 A52 2.10902 -0.00000 0.00006 -0.00007 -0.00001 2.10901 A53 2.08324 -0.00000 -0.00011 0.00010 -0.00000 2.08324 A54 2.09091 0.00001 0.00005 -0.00004 0.00001 2.09092 A55 2.10835 0.00000 -0.00024 -0.00005 -0.00029 2.10806 A56 2.10813 -0.00001 0.00019 0.00003 0.00022 2.10835 A57 2.06671 0.00000 0.00004 0.00002 0.00006 2.06677 A58 2.10901 0.00000 0.00001 0.00005 0.00005 2.10906 A59 2.08329 -0.00001 -0.00010 -0.00011 -0.00021 2.08308 A60 2.09088 0.00000 0.00009 0.00006 0.00015 2.09104 A61 2.09782 -0.00000 -0.00002 -0.00004 -0.00007 2.09775 A62 2.08863 0.00000 0.00001 0.00001 0.00001 2.08864 A63 2.09674 0.00000 0.00002 0.00004 0.00006 2.09679 A64 2.08600 -0.00001 -0.00006 0.00004 -0.00002 2.08598 A65 2.09859 0.00000 0.00003 -0.00001 0.00002 2.09861 A66 2.09860 0.00000 0.00003 -0.00003 -0.00000 2.09859 A67 2.09779 0.00000 0.00005 -0.00002 0.00004 2.09782 A68 2.09676 -0.00000 -0.00000 -0.00003 -0.00003 2.09673 A69 2.08864 -0.00000 -0.00005 0.00004 -0.00001 2.08863 A70 2.10904 -0.00000 -0.00002 -0.00005 -0.00007 2.10897 A71 2.08325 -0.00000 -0.00004 -0.00004 -0.00007 2.08318 A72 2.09089 0.00000 0.00005 0.00008 0.00014 2.09103 A73 2.10817 0.00001 0.00019 -0.00010 0.00009 2.10826 A74 2.10835 -0.00003 -0.00055 0.00031 -0.00024 2.10811 A75 2.06666 0.00002 0.00036 -0.00021 0.00015 2.06681 A76 2.10902 0.00000 -0.00003 0.00004 0.00001 2.10903 A77 2.08335 -0.00001 -0.00033 0.00002 -0.00031 2.08305 A78 2.09081 0.00001 0.00036 -0.00006 0.00030 2.09110 A79 2.09784 -0.00001 -0.00019 0.00009 -0.00010 2.09774 A80 2.08861 0.00000 0.00006 -0.00003 0.00002 2.08864 A81 2.09673 0.00001 0.00013 -0.00006 0.00007 2.09681 A82 2.08599 -0.00000 -0.00002 0.00003 0.00001 2.08600 A83 2.09860 0.00000 0.00001 -0.00001 -0.00000 2.09860 A84 2.09860 0.00000 0.00002 -0.00002 -0.00000 2.09859 A85 2.09779 0.00000 0.00010 -0.00007 0.00003 2.09782 A86 2.09677 0.00000 -0.00002 0.00000 -0.00002 2.09676 A87 2.08862 -0.00000 -0.00008 0.00007 -0.00001 2.08861 A88 2.10906 -0.00000 -0.00022 0.00012 -0.00010 2.10896 A89 2.08324 -0.00000 -0.00011 0.00009 -0.00002 2.08323 A90 2.09088 0.00001 0.00033 -0.00021 0.00012 2.09099 A91 2.10818 0.00001 -0.00029 0.00040 0.00011 2.10829 A92 2.10829 -0.00002 -0.00010 -0.00004 -0.00015 2.10814 A93 2.06671 0.00001 0.00039 -0.00035 0.00004 2.06675 A94 2.10902 -0.00000 -0.00010 0.00007 -0.00002 2.10899 A95 2.08324 -0.00000 -0.00013 0.00016 0.00003 2.08327 A96 2.09093 0.00000 0.00023 -0.00024 -0.00001 2.09092 A97 2.09781 -0.00000 -0.00016 0.00017 0.00001 2.09781 A98 2.08862 0.00000 0.00005 -0.00008 -0.00003 2.08859 A99 2.09676 0.00000 0.00011 -0.00009 0.00002 2.09678 A100 2.08600 -0.00000 0.00002 -0.00003 -0.00000 2.08600 A101 2.09859 0.00000 -0.00004 0.00006 0.00002 2.09861 A102 2.09859 0.00000 0.00002 -0.00003 -0.00002 2.09857 A103 2.09778 0.00000 0.00013 -0.00012 0.00001 2.09779 A104 2.09676 0.00000 0.00003 -0.00001 0.00003 2.09678 A105 2.08864 -0.00000 -0.00016 0.00013 -0.00003 2.08861 A106 2.10904 -0.00000 -0.00028 0.00025 -0.00003 2.10901 A107 2.08324 -0.00001 -0.00013 0.00015 0.00001 2.08325 A108 2.09090 0.00001 0.00041 -0.00040 0.00001 2.09092 A109 2.10826 -0.00002 0.00059 -0.00066 -0.00007 2.10819 A110 2.10823 0.00001 -0.00061 0.00065 0.00004 2.10828 A111 2.06669 0.00000 0.00002 0.00001 0.00003 2.06672 A112 2.10904 0.00000 -0.00003 -0.00000 -0.00003 2.10901 A113 2.08327 -0.00000 0.00003 -0.00016 -0.00013 2.08314 A114 2.09087 0.00000 0.00001 0.00016 0.00017 2.09103 A115 2.09779 0.00000 0.00007 -0.00005 0.00002 2.09781 A116 2.08863 -0.00000 -0.00002 0.00001 -0.00001 2.08863 A117 2.09676 -0.00000 -0.00005 0.00004 -0.00002 2.09674 A118 2.08599 -0.00001 -0.00007 0.00005 -0.00002 2.08598 A119 2.09860 0.00000 0.00001 -0.00001 -0.00000 2.09860 A120 2.09859 0.00000 0.00006 -0.00004 0.00002 2.09861 A121 2.09782 -0.00000 -0.00002 -0.00004 -0.00006 2.09776 A122 2.09674 0.00000 0.00004 0.00000 0.00004 2.09678 A123 2.08863 0.00000 -0.00002 0.00003 0.00002 2.08864 A124 2.10902 0.00000 0.00003 0.00003 0.00006 2.10908 A125 2.08329 -0.00001 -0.00005 -0.00016 -0.00021 2.08308 A126 2.09087 0.00000 0.00002 0.00013 0.00014 2.09102 D1 0.00013 -0.00000 -0.00031 0.00020 -0.00011 0.00002 D2 -3.14137 -0.00001 -0.00023 -0.00011 -0.00035 3.14147 D3 3.14136 0.00001 -0.00047 0.00117 0.00070 -3.14113 D4 -0.00014 0.00001 -0.00040 0.00085 0.00046 0.00032 D5 -0.00023 0.00000 0.00030 -0.00015 0.00015 -0.00008 D6 3.14153 -0.00000 0.00034 -0.00094 -0.00060 3.14094 D7 -3.14145 -0.00001 0.00046 -0.00112 -0.00066 3.14107 D8 0.00030 -0.00001 0.00051 -0.00191 -0.00140 -0.00109 D9 1.95620 0.00000 0.00128 -0.00009 0.00119 1.95739 D10 -1.18518 -0.00000 0.00141 -0.00075 0.00066 -1.18452 D11 -1.18576 0.00002 0.00112 0.00088 0.00200 -1.18376 D12 1.95605 0.00001 0.00125 0.00021 0.00147 1.95751 D13 0.00016 -0.00000 0.00004 -0.00025 -0.00021 -0.00005 D14 3.14149 -0.00000 0.00008 0.00023 0.00031 -3.14139 D15 -3.14153 0.00000 -0.00003 0.00006 0.00003 -3.14150 D16 -0.00020 0.00000 0.00000 0.00054 0.00055 0.00035 D17 1.95545 0.00002 0.00131 0.00001 0.00132 1.95676 D18 -1.18611 0.00002 0.00124 -0.00023 0.00101 -1.18510 D19 -1.18605 0.00001 0.00139 -0.00031 0.00108 -1.18497 D20 1.95558 0.00001 0.00132 -0.00055 0.00077 1.95635 D21 -0.00036 0.00000 0.00024 0.00025 0.00049 0.00013 D22 3.14108 -0.00000 0.00011 0.00150 0.00161 -3.14049 D23 3.14150 0.00000 0.00020 -0.00023 -0.00002 3.14147 D24 -0.00025 -0.00001 0.00007 0.00102 0.00110 0.00085 D25 -1.18588 0.00001 0.00104 -0.00028 0.00075 -1.18512 D26 1.95583 0.00000 0.00097 -0.00054 0.00043 1.95626 D27 1.95545 0.00001 0.00107 0.00020 0.00127 1.95672 D28 -1.18603 0.00000 0.00100 -0.00006 0.00095 -1.18508 D29 0.00026 -0.00000 -0.00025 -0.00020 -0.00046 -0.00019 D30 -3.14123 -0.00001 -0.00034 0.00070 0.00036 -3.14088 D31 -3.14117 0.00001 -0.00012 -0.00145 -0.00158 3.14044 D32 0.00051 0.00000 -0.00021 -0.00055 -0.00076 -0.00025 D33 1.95549 0.00002 0.00141 -0.00105 0.00035 1.95585 D34 -1.18632 0.00002 0.00129 -0.00009 0.00121 -1.18511 D35 -1.18625 0.00001 0.00128 0.00020 0.00147 -1.18478 D36 1.95512 0.00001 0.00116 0.00116 0.00233 1.95745 D37 0.00003 0.00000 -0.00001 0.00015 0.00014 0.00016 D38 3.14145 0.00000 -0.00006 0.00094 0.00088 -3.14085 D39 3.14153 0.00000 0.00007 -0.00075 -0.00068 3.14085 D40 -0.00023 0.00001 0.00003 0.00004 0.00006 -0.00017 D41 -1.18727 0.00002 0.00097 0.00156 0.00253 -1.18474 D42 1.95418 0.00002 0.00092 0.00197 0.00289 1.95707 D43 1.95442 0.00002 0.00088 0.00246 0.00334 1.95776 D44 -1.18732 0.00002 0.00083 0.00288 0.00370 -1.18362 D45 1.95482 0.00001 0.00074 0.00285 0.00359 1.95842 D46 -1.18678 0.00001 0.00057 0.00331 0.00387 -1.18291 D47 -1.18660 0.00001 0.00079 0.00206 0.00285 -1.18375 D48 1.95498 0.00001 0.00061 0.00252 0.00313 1.95811 D49 -3.13938 0.00000 -0.00033 0.00122 0.00089 -3.13849 D50 0.00597 -0.00000 0.00024 -0.00015 0.00008 0.00606 D51 0.00223 0.00000 -0.00016 0.00078 0.00062 0.00284 D52 -3.13560 0.00000 0.00041 -0.00060 -0.00019 -3.13579 D53 -3.13907 0.00000 0.00016 -0.00072 -0.00056 -3.13963 D54 0.00608 0.00000 0.00028 -0.00076 -0.00048 0.00561 D55 0.00251 -0.00000 -0.00001 -0.00028 -0.00028 0.00222 D56 -3.13552 0.00000 0.00011 -0.00032 -0.00020 -3.13573 D57 -0.00466 -0.00000 0.00019 -0.00081 -0.00062 -0.00529 D58 3.13923 -0.00000 0.00025 -0.00056 -0.00031 3.13892 D59 3.13315 -0.00000 -0.00038 0.00058 0.00019 3.13334 D60 -0.00614 0.00000 -0.00032 0.00083 0.00051 -0.00564 D61 0.00233 0.00000 -0.00004 0.00031 0.00028 0.00261 D62 -3.13929 0.00000 -0.00012 0.00049 0.00038 -3.13891 D63 -3.14157 -0.00000 -0.00010 0.00006 -0.00004 3.14157 D64 -0.00000 -0.00000 -0.00018 0.00024 0.00006 0.00006 D65 0.00236 0.00000 -0.00013 0.00018 0.00006 0.00242 D66 -3.14155 -0.00000 -0.00005 -0.00000 -0.00005 3.14158 D67 -3.13920 0.00000 -0.00005 0.00001 -0.00005 -3.13925 D68 0.00007 -0.00000 0.00003 -0.00018 -0.00015 -0.00008 D69 -0.00482 -0.00000 0.00015 -0.00020 -0.00005 -0.00487 D70 3.13319 -0.00000 0.00003 -0.00016 -0.00013 3.13306 D71 3.13908 0.00000 0.00007 -0.00002 0.00005 3.13914 D72 -0.00609 -0.00000 -0.00005 0.00002 -0.00002 -0.00611 D73 -3.13940 0.00001 -0.00012 0.00090 0.00078 -3.13862 D74 0.00589 0.00001 0.00010 0.00009 0.00019 0.00608 D75 0.00233 0.00000 -0.00007 0.00049 0.00043 0.00276 D76 -3.13556 0.00000 0.00015 -0.00032 -0.00017 -3.13572 D77 -3.13891 -0.00001 -0.00002 -0.00071 -0.00073 -3.13964 D78 0.00625 -0.00000 0.00010 -0.00042 -0.00032 0.00593 D79 0.00254 -0.00001 -0.00007 -0.00030 -0.00038 0.00216 D80 -3.13549 -0.00000 0.00005 -0.00001 0.00004 -3.13545 D81 -0.00487 0.00000 0.00018 -0.00031 -0.00013 -0.00500 D82 3.13914 -0.00000 0.00014 -0.00033 -0.00019 3.13894 D83 3.13300 0.00000 -0.00004 0.00050 0.00047 3.13347 D84 -0.00618 0.00000 -0.00008 0.00048 0.00040 -0.00577 D85 0.00250 -0.00000 -0.00016 -0.00007 -0.00023 0.00227 D86 -3.13916 -0.00000 -0.00008 0.00007 -0.00002 -3.13917 D87 -3.14152 -0.00000 -0.00012 -0.00005 -0.00017 3.14150 D88 0.00001 -0.00000 -0.00004 0.00009 0.00005 0.00006 D89 0.00233 0.00000 0.00002 0.00026 0.00028 0.00261 D90 3.14150 0.00000 0.00001 0.00011 0.00012 -3.14157 D91 -3.13919 -0.00000 -0.00006 0.00012 0.00007 -3.13913 D92 -0.00002 -0.00000 -0.00007 -0.00003 -0.00010 -0.00012 D93 -0.00489 0.00000 0.00010 -0.00007 0.00003 -0.00487 D94 3.13312 -0.00000 -0.00003 -0.00036 -0.00039 3.13273 D95 3.13911 0.00000 0.00011 0.00008 0.00019 3.13930 D96 -0.00606 -0.00000 -0.00001 -0.00021 -0.00023 -0.00629 D97 -3.13942 0.00000 -0.00001 0.00067 0.00066 -3.13876 D98 0.00581 0.00000 0.00022 0.00061 0.00083 0.00665 D99 0.00238 -0.00000 0.00010 -0.00027 -0.00017 0.00221 D100 -3.13557 0.00000 0.00033 -0.00034 -0.00000 -3.13557 D101 -3.13895 -0.00000 0.00003 -0.00094 -0.00091 -3.13986 D102 0.00622 -0.00000 0.00015 -0.00066 -0.00051 0.00571 D103 0.00243 -0.00000 -0.00008 0.00001 -0.00008 0.00236 D104 -3.13558 0.00000 0.00004 0.00029 0.00033 -3.13526 D105 -0.00479 0.00000 -0.00007 0.00031 0.00024 -0.00455 D106 3.13912 0.00000 0.00005 0.00016 0.00021 3.13933 D107 3.13314 -0.00000 -0.00031 0.00038 0.00007 3.13321 D108 -0.00613 0.00000 -0.00019 0.00022 0.00003 -0.00610 D109 0.00235 0.00000 0.00003 -0.00009 -0.00006 0.00229 D110 -3.13921 -0.00000 0.00002 -0.00012 -0.00010 -3.13931 D111 -3.14157 0.00000 -0.00009 0.00007 -0.00002 3.14159 D112 0.00005 -0.00000 -0.00010 0.00004 -0.00006 -0.00001 D113 0.00242 -0.00000 -0.00002 -0.00017 -0.00019 0.00223 D114 -3.14152 -0.00000 -0.00002 -0.00014 -0.00016 3.14150 D115 -3.13920 -0.00000 -0.00001 -0.00015 -0.00015 -3.13935 D116 0.00004 -0.00000 -0.00001 -0.00011 -0.00012 -0.00008 D117 -0.00486 0.00000 0.00004 0.00022 0.00026 -0.00460 D118 3.13315 0.00000 -0.00008 -0.00007 -0.00015 3.13300 D119 3.13908 0.00000 0.00005 0.00018 0.00023 3.13931 D120 -0.00611 -0.00000 -0.00008 -0.00010 -0.00018 -0.00628 D121 -3.13924 -0.00000 -0.00025 0.00063 0.00038 -3.13886 D122 0.00598 0.00000 0.00014 0.00010 0.00024 0.00621 D123 0.00224 0.00000 -0.00018 0.00088 0.00070 0.00294 D124 -3.13573 0.00000 0.00021 0.00035 0.00055 -3.13518 D125 -3.13916 0.00000 0.00009 -0.00015 -0.00006 -3.13922 D126 0.00601 0.00000 0.00030 -0.00046 -0.00017 0.00584 D127 0.00255 -0.00000 0.00002 -0.00040 -0.00038 0.00217 D128 -3.13547 -0.00000 0.00023 -0.00071 -0.00048 -3.13596 D129 -0.00471 -0.00000 0.00017 -0.00079 -0.00062 -0.00532 D130 3.13918 0.00000 0.00021 -0.00036 -0.00014 3.13904 D131 3.13325 -0.00000 -0.00021 -0.00026 -0.00047 3.13278 D132 -0.00605 -0.00000 -0.00017 0.00018 0.00000 -0.00605 D133 0.00235 0.00000 -0.00001 0.00020 0.00019 0.00255 D134 -3.13926 0.00000 -0.00010 0.00043 0.00033 -3.13893 D135 -3.14154 -0.00000 -0.00004 -0.00024 -0.00028 3.14136 D136 0.00003 -0.00000 -0.00014 -0.00000 -0.00014 -0.00012 D137 0.00239 -0.00000 -0.00015 0.00028 0.00013 0.00252 D138 -3.14159 -0.00000 -0.00012 0.00020 0.00009 -3.14150 D139 -3.13918 -0.00000 -0.00006 0.00004 -0.00001 -3.13919 D140 0.00003 -0.00000 -0.00002 -0.00003 -0.00005 -0.00003 D141 -0.00488 -0.00000 0.00015 -0.00018 -0.00003 -0.00491 D142 3.13312 -0.00000 -0.00006 0.00014 0.00007 3.13320 D143 3.13909 0.00000 0.00011 -0.00010 0.00001 3.13910 D144 -0.00609 -0.00000 -0.00010 0.00022 0.00012 -0.00598 D145 -3.13900 -0.00001 -0.00012 -0.00065 -0.00077 -3.13978 D146 0.00618 -0.00000 0.00003 -0.00057 -0.00054 0.00564 D147 0.00255 -0.00001 -0.00006 -0.00042 -0.00048 0.00208 D148 -3.13545 -0.00000 0.00010 -0.00034 -0.00024 -3.13569 D149 -3.13929 0.00000 -0.00001 0.00074 0.00074 -3.13856 D150 0.00610 0.00000 0.00028 -0.00025 0.00003 0.00613 D151 0.00233 0.00000 -0.00007 0.00051 0.00044 0.00277 D152 -3.13546 0.00000 0.00022 -0.00049 -0.00027 -3.13573 D153 -0.00492 0.00000 0.00008 0.00004 0.00012 -0.00479 D154 3.13909 0.00000 0.00011 0.00013 0.00024 3.13932 D155 3.13307 -0.00000 -0.00008 -0.00004 -0.00011 3.13296 D156 -0.00611 0.00000 -0.00005 0.00005 -0.00000 -0.00611 D157 0.00235 0.00000 0.00003 0.00025 0.00027 0.00262 D158 -3.13919 -0.00000 -0.00003 0.00009 0.00006 -3.13913 D159 3.14152 0.00000 0.00000 0.00016 0.00016 -3.14150 D160 -0.00001 -0.00000 -0.00005 -0.00000 -0.00005 -0.00007 D161 0.00250 -0.00000 -0.00016 -0.00015 -0.00031 0.00219 D162 -3.14152 -0.00000 -0.00011 -0.00008 -0.00019 3.14147 D163 -3.13915 -0.00000 -0.00010 0.00000 -0.00010 -3.13924 D164 0.00001 -0.00000 -0.00005 0.00008 0.00003 0.00004 D165 -0.00488 0.00000 0.00018 -0.00023 -0.00005 -0.00493 D166 3.13289 0.00000 -0.00011 0.00077 0.00066 3.13356 D167 3.13913 -0.00000 0.00013 -0.00030 -0.00017 3.13896 D168 -0.00628 0.00000 -0.00016 0.00070 0.00054 -0.00574 D169 -3.13884 -0.00001 0.00021 -0.00125 -0.00104 -3.13988 D170 0.00627 -0.00000 0.00032 -0.00096 -0.00064 0.00563 D171 0.00255 -0.00000 0.00008 -0.00060 -0.00052 0.00202 D172 -3.13553 0.00000 0.00019 -0.00031 -0.00012 -3.13564 D173 -3.13952 0.00001 -0.00021 0.00111 0.00090 -3.13862 D174 0.00576 0.00000 0.00013 0.00069 0.00082 0.00658 D175 0.00227 0.00000 -0.00008 0.00046 0.00038 0.00265 D176 -3.13563 0.00000 0.00027 0.00004 0.00030 -3.13532 D177 -0.00490 0.00000 0.00000 0.00029 0.00030 -0.00460 D178 3.13902 0.00000 -0.00001 0.00036 0.00034 3.13936 D179 3.13316 -0.00000 -0.00011 -0.00001 -0.00011 3.13305 D180 -0.00611 -0.00000 -0.00012 0.00006 -0.00006 -0.00617 D181 0.00238 -0.00000 -0.00009 0.00017 0.00008 0.00246 D182 -3.13922 -0.00000 -0.00002 0.00002 0.00000 -3.13922 D183 -3.14155 -0.00000 -0.00007 0.00011 0.00004 -3.14151 D184 0.00004 -0.00000 -0.00001 -0.00004 -0.00005 -0.00001 D185 0.00240 0.00000 0.00009 -0.00031 -0.00022 0.00218 D186 -3.14152 -0.00000 -0.00002 -0.00024 -0.00026 3.14140 D187 -3.13918 -0.00000 0.00002 -0.00016 -0.00014 -3.13932 D188 0.00008 -0.00000 -0.00009 -0.00010 -0.00018 -0.00010 D189 -0.00477 0.00000 -0.00000 -0.00001 -0.00001 -0.00478 D190 3.13312 0.00000 -0.00035 0.00042 0.00006 3.13318 D191 3.13915 0.00000 0.00011 -0.00008 0.00003 3.13917 D192 -0.00615 0.00000 -0.00024 0.00035 0.00010 -0.00605 Item Value Threshold Converged? Maximum Force 0.000041 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.012327 0.001800 NO RMS Displacement 0.002736 0.001200 NO Predicted change in Energy=-4.336290D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C42H30 Framework group C1[X(C42H30)] Deg. of freedom 210 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.930312 1.063041 -0.000334 2 6 0 0.455535 1.336953 -0.000305 3 6 0 1.385573 0.273698 -0.000817 4 6 0 0.929820 -1.063323 -0.001296 5 6 0 -0.455997 -1.337323 -0.001427 6 6 0 -1.386144 -0.274077 -0.000846 7 6 0 -2.858340 -0.564818 -0.000027 8 6 0 -3.475529 -1.149952 -1.115116 9 6 0 -4.844457 -1.417102 -1.116506 10 6 0 -5.620891 -1.109069 0.001696 11 6 0 -5.017906 -0.529297 1.119010 12 6 0 -3.649910 -0.257466 1.116033 13 1 0 -3.188743 0.201161 1.986056 14 1 0 -5.613038 -0.285278 1.995269 15 1 0 -6.687225 -1.319198 0.002408 16 1 0 -5.303607 -1.868828 -1.992107 17 1 0 -2.875914 -1.399346 -1.985883 18 6 0 -0.939827 -2.757834 -0.001003 19 6 0 -0.741730 -3.584087 -1.116716 20 6 0 -1.194154 -4.903430 -1.118664 21 6 0 -1.848637 -5.422737 -0.000620 22 6 0 -2.049127 -4.611506 1.117326 23 6 0 -1.601090 -3.290681 1.115015 24 1 0 -1.767854 -2.662503 1.985417 25 1 0 -2.557611 -5.005648 1.993479 26 1 0 -2.199491 -6.451389 -0.000489 27 1 0 -1.032593 -5.526344 -1.994697 28 1 0 -0.226431 -3.188795 -1.987440 29 6 0 1.917964 -2.192744 -0.000408 30 6 0 2.048929 -3.030898 1.116231 31 6 0 2.969295 -4.078877 1.119624 32 6 0 3.772758 -4.311068 0.002183 33 6 0 3.650096 -3.485488 -1.116515 34 6 0 2.732894 -2.434732 -1.115755 35 1 0 2.648323 -1.791169 -1.986795 36 1 0 4.270855 -3.657207 -1.992148 37 1 0 4.488707 -5.128769 0.003158 38 1 0 3.056455 -4.715612 1.996282 39 1 0 1.421270 -2.860665 1.986307 40 6 0 2.857751 0.564617 -0.000524 41 6 0 3.474328 1.148992 -1.116299 42 6 0 4.843128 1.416804 -1.118255 43 6 0 5.619932 1.110217 0.000089 44 6 0 5.017474 0.531306 1.118129 45 6 0 3.649598 0.258772 1.115689 46 1 0 3.188721 -0.199069 1.986296 47 1 0 5.612904 0.288508 1.994526 48 1 0 6.686168 1.320838 0.000365 49 1 0 5.301861 1.868033 -1.994332 50 1 0 2.874146 1.397671 -1.986902 51 6 0 0.939978 2.757288 0.000083 52 6 0 1.601007 3.290125 1.116217 53 6 0 2.049703 4.610739 1.118304 54 6 0 1.850035 5.421754 0.000063 55 6 0 1.195698 4.902460 -1.118060 56 6 0 0.742692 3.583315 -1.115928 57 1 0 0.227582 3.188001 -1.986751 58 1 0 1.034740 5.525205 -1.994327 59 1 0 2.201398 6.450231 0.000019 60 1 0 2.558018 5.004875 1.994560 61 1 0 1.766952 2.662189 1.986946 62 6 0 -1.918044 2.192773 -0.000392 63 6 0 -2.732498 2.434213 -1.116240 64 6 0 -3.649427 3.485193 -1.118125 65 6 0 -3.772330 4.311597 -0.000055 66 6 0 -2.969182 4.080157 1.117763 67 6 0 -2.048984 3.032026 1.115435 68 1 0 -1.421567 2.862418 1.985796 69 1 0 -3.056411 4.717645 1.993865 70 1 0 -4.488152 5.129410 0.000100 71 1 0 -4.269822 3.656411 -1.994113 72 1 0 -2.647693 1.790036 -1.986802 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0971077 0.0970841 0.0531998 Standard basis: 6-31G(d) (6D, 7F) There are 690 symmetry adapted cartesian basis functions of A symmetry. There are 690 symmetry adapted basis functions of A symmetry. 690 basis functions, 1296 primitive gaussians, 690 cartesian basis functions 141 alpha electrons 141 beta electrons nuclear repulsion energy 4602.1066255016 Hartrees. NAtoms= 72 NActive= 72 NUniq= 72 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 690 RedAO= T EigKep= 1.37D-04 NBF= 690 NBsUse= 690 1.00D-06 EigRej= -1.00D+00 NBFU= 690 Initial guess from the checkpoint file: "/scratch/webmo-5066/610743/Gau-11051.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.723409 0.000052 -0.000001 -0.690419 Ang= 87.33 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1618.55041394 A.U. after 8 cycles NFock= 8 Conv=0.52D-08 -V/T= 2.0099 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006070 0.000041208 0.000038749 2 6 0.000020121 0.000002998 -0.000023733 3 6 -0.000032496 0.000000362 0.000009126 4 6 0.000039117 -0.000036048 -0.000011203 5 6 -0.000028588 -0.000054848 0.000037277 6 6 0.000009429 0.000001934 0.000035027 7 6 -0.000001135 0.000023202 0.000036814 8 6 -0.000055117 0.000032428 0.000012997 9 6 0.000028586 -0.000033195 0.000006071 10 6 0.000004614 0.000003170 0.000014852 11 6 0.000006712 -0.000006549 -0.000022038 12 6 0.000011094 -0.000007259 -0.000033669 13 1 -0.000012615 -0.000015818 0.000005683 14 1 0.000003603 0.000003190 -0.000000300 15 1 -0.000007217 0.000003212 0.000004650 16 1 -0.000003575 -0.000003949 0.000000921 17 1 0.000020115 0.000007074 -0.000000203 18 6 -0.000030693 0.000038883 -0.000021152 19 6 -0.000017739 -0.000021714 -0.000040882 20 6 -0.000002653 0.000001797 0.000014338 21 6 0.000013684 -0.000012628 0.000011965 22 6 0.000006462 0.000003466 -0.000001839 23 6 -0.000009721 0.000007703 -0.000010794 24 1 -0.000001131 0.000001170 0.000003357 25 1 0.000001586 0.000001912 0.000001146 26 1 -0.000004277 0.000000152 -0.000000551 27 1 -0.000001975 -0.000004334 -0.000000166 28 1 -0.000000714 0.000011334 0.000025667 29 6 -0.000069416 0.000052990 -0.000007020 30 6 0.000043329 -0.000012279 -0.000004148 31 6 -0.000002843 0.000018434 0.000007598 32 6 -0.000012732 -0.000007995 -0.000012190 33 6 0.000013132 0.000007050 -0.000009779 34 6 -0.000014210 -0.000006297 0.000009571 35 1 0.000015658 0.000002863 0.000002593 36 1 -0.000002469 -0.000003710 -0.000002722 37 1 -0.000003447 -0.000000692 0.000000748 38 1 -0.000002200 0.000005408 0.000003492 39 1 0.000008869 -0.000024796 0.000001758 40 6 -0.000017977 -0.000006508 -0.000071399 41 6 0.000035191 0.000029670 -0.000007679 42 6 -0.000035212 -0.000023309 -0.000000072 43 6 0.000000319 0.000000602 -0.000011712 44 6 0.000003158 -0.000001651 0.000009479 45 6 -0.000001738 -0.000012263 0.000055403 46 1 0.000016889 -0.000011152 0.000007656 47 1 -0.000003184 0.000004527 -0.000000561 48 1 0.000004614 0.000000907 -0.000004029 49 1 0.000005699 -0.000004114 0.000000716 50 1 0.000003405 0.000017608 0.000016973 51 6 0.000020478 0.000018356 -0.000046300 52 6 -0.000004689 0.000003062 0.000006367 53 6 -0.000001901 -0.000005417 0.000001778 54 6 -0.000016366 -0.000016850 -0.000005545 55 6 0.000009560 0.000008250 -0.000016442 56 6 0.000006341 -0.000005100 0.000048711 57 1 -0.000000558 0.000003109 -0.000031587 58 1 0.000002023 -0.000005579 0.000002120 59 1 0.000002794 -0.000002408 0.000001305 60 1 -0.000002409 0.000003545 -0.000001466 61 1 0.000007692 0.000001713 0.000001960 62 6 0.000055332 0.000019844 -0.000036545 63 6 0.000026968 -0.000019164 -0.000002213 64 6 -0.000014331 0.000004739 0.000005005 65 6 0.000009692 0.000000615 0.000016952 66 6 0.000001610 0.000021543 -0.000004865 67 6 -0.000024450 -0.000015272 -0.000011086 68 1 -0.000008786 -0.000029064 0.000006517 69 1 0.000003389 0.000002187 -0.000004733 70 1 0.000003520 -0.000000674 0.000000460 71 1 0.000001846 -0.000003037 0.000004000 72 1 -0.000011997 0.000001454 -0.000011178 ------------------------------------------------------------------- Cartesian Forces: Max 0.000071399 RMS 0.000018824 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000081281 RMS 0.000015306 Search for a local minimum. Step number 36 out of a maximum of 406 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 19 20 21 22 23 24 25 26 27 29 30 31 32 33 28 34 35 36 DE= 1.52D-05 DEPred=-4.34D-07 R=-3.51D+01 Trust test=-3.51D+01 RLast= 1.19D-02 DXMaxT set to 5.00D-02 ITU= -1 1 0 1 -1 1 -1 -1 1 1 -1 -1 1 0 1 0 1 -1 1 -1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00298 0.00682 0.00822 0.01482 0.01768 Eigenvalues --- 0.02086 0.02274 0.02471 0.02506 0.02578 Eigenvalues --- 0.02618 0.02633 0.02647 0.02653 0.02694 Eigenvalues --- 0.02721 0.02739 0.02748 0.02755 0.02761 Eigenvalues --- 0.02767 0.02779 0.02783 0.02787 0.02789 Eigenvalues --- 0.02793 0.02804 0.02810 0.02814 0.02816 Eigenvalues --- 0.02820 0.02826 0.02832 0.02834 0.02842 Eigenvalues --- 0.02844 0.02853 0.02856 0.02857 0.02858 Eigenvalues --- 0.02860 0.02861 0.02863 0.02863 0.02864 Eigenvalues --- 0.02865 0.02868 0.02870 0.02870 0.02871 Eigenvalues --- 0.02875 0.02877 0.02878 0.02879 0.02883 Eigenvalues --- 0.02885 0.02888 0.02889 0.02891 0.02899 Eigenvalues --- 0.02909 0.02926 0.02934 0.02968 0.02993 Eigenvalues --- 0.03182 0.03310 0.03421 0.05155 0.14786 Eigenvalues --- 0.15635 0.15741 0.15825 0.15875 0.15957 Eigenvalues --- 0.15968 0.15972 0.15988 0.15994 0.15997 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16001 0.16002 Eigenvalues --- 0.16003 0.16005 0.16007 0.16010 0.16018 Eigenvalues --- 0.16031 0.16089 0.16159 0.16317 0.20409 Eigenvalues --- 0.21201 0.21615 0.21825 0.21935 0.21982 Eigenvalues --- 0.21996 0.21999 0.21999 0.22004 0.22015 Eigenvalues --- 0.22063 0.22134 0.22155 0.22454 0.23072 Eigenvalues --- 0.23485 0.23515 0.23522 0.23783 0.24041 Eigenvalues --- 0.24077 0.24477 0.24670 0.25008 0.25099 Eigenvalues --- 0.25344 0.25560 0.25669 0.28184 0.32962 Eigenvalues --- 0.33137 0.33157 0.33173 0.33190 0.33213 Eigenvalues --- 0.33232 0.33244 0.33254 0.33258 0.33262 Eigenvalues --- 0.33266 0.33267 0.33273 0.33277 0.33280 Eigenvalues --- 0.33285 0.33286 0.33294 0.33296 0.33324 Eigenvalues --- 0.33338 0.33342 0.33371 0.33459 0.33476 Eigenvalues --- 0.33591 0.33711 0.34349 0.35052 0.37739 Eigenvalues --- 0.40230 0.41964 0.44671 0.47519 0.49036 Eigenvalues --- 0.49621 0.49930 0.49994 0.50072 0.50137 Eigenvalues --- 0.50215 0.50300 0.50305 0.50380 0.50718 Eigenvalues --- 0.50813 0.51176 0.51692 0.52449 0.53146 Eigenvalues --- 0.53776 0.54022 0.54338 0.54910 0.55233 Eigenvalues --- 0.55395 0.55440 0.55644 0.55741 0.56124 Eigenvalues --- 0.56239 0.56290 0.56340 0.56392 0.56523 Eigenvalues --- 0.56622 0.56686 0.56710 0.56735 0.56769 Eigenvalues --- 0.56847 0.56911 0.56948 0.57184 0.57208 Eigenvalues --- 0.57377 0.58118 0.58426 0.60440 0.61371 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 36 35 34 RFO step: Lambda=-8.32997650D-07. EnCoef did 100 forward-backward iterations DidBck=F Rises=T En-DIIS coefs: 1.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00142784 RMS(Int)= 0.00000036 Iteration 2 RMS(Cart)= 0.00000090 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66953 -0.00004 0.00000 -0.00006 -0.00006 2.66948 R2 2.66958 -0.00008 0.00000 -0.00014 -0.00014 2.66943 R3 2.83579 -0.00002 0.00000 -0.00007 -0.00007 2.83572 R4 2.66946 0.00000 0.00000 -0.00003 -0.00003 2.66942 R5 2.83587 -0.00004 0.00000 -0.00013 -0.00013 2.83574 R6 2.66936 0.00000 0.00000 0.00005 0.00005 2.66941 R7 2.83581 -0.00001 0.00000 -0.00011 -0.00011 2.83570 R8 2.66951 -0.00003 0.00000 -0.00008 -0.00008 2.66944 R9 2.83586 -0.00003 0.00000 -0.00013 -0.00013 2.83573 R10 2.66958 -0.00008 0.00000 -0.00018 -0.00018 2.66940 R11 2.83581 -0.00003 0.00000 -0.00009 -0.00009 2.83572 R12 2.83578 -0.00003 0.00000 -0.00010 -0.00010 2.83568 R13 2.65015 -0.00000 0.00000 0.00001 0.00001 2.65017 R14 2.65009 0.00004 0.00000 0.00007 0.00007 2.65016 R15 2.63570 -0.00000 0.00000 -0.00000 -0.00000 2.63570 R16 2.05274 0.00001 0.00000 0.00004 0.00004 2.05278 R17 2.63758 -0.00001 0.00000 -0.00003 -0.00003 2.63755 R18 2.05412 -0.00000 0.00000 -0.00001 -0.00001 2.05411 R19 2.63758 -0.00002 0.00000 -0.00004 -0.00004 2.63755 R20 2.05383 -0.00000 0.00000 -0.00001 -0.00001 2.05382 R21 2.63569 0.00000 0.00000 0.00001 0.00001 2.63570 R22 2.05412 -0.00000 0.00000 -0.00001 -0.00001 2.05411 R23 2.05273 0.00002 0.00000 0.00005 0.00005 2.05277 R24 2.65017 -0.00002 0.00000 -0.00004 -0.00004 2.65013 R25 2.65013 -0.00000 0.00000 -0.00000 -0.00000 2.65013 R26 2.63572 -0.00000 0.00000 -0.00002 -0.00002 2.63570 R27 2.05272 0.00002 0.00000 0.00004 0.00004 2.05277 R28 2.63754 0.00000 0.00000 0.00002 0.00002 2.63755 R29 2.05412 -0.00000 0.00000 -0.00001 -0.00001 2.05411 R30 2.63757 -0.00001 0.00000 -0.00001 -0.00001 2.63756 R31 2.05383 -0.00000 0.00000 -0.00001 -0.00001 2.05382 R32 2.63569 0.00000 0.00000 0.00001 0.00001 2.63570 R33 2.05411 -0.00000 0.00000 -0.00001 -0.00001 2.05411 R34 2.05278 0.00000 0.00000 0.00002 0.00002 2.05280 R35 2.65002 0.00005 0.00000 0.00012 0.00012 2.65014 R36 2.65011 0.00001 0.00000 0.00002 0.00002 2.65013 R37 2.63571 -0.00001 0.00000 -0.00002 -0.00002 2.63569 R38 2.05274 0.00002 0.00000 0.00004 0.00004 2.05277 R39 2.63760 -0.00002 0.00000 -0.00005 -0.00005 2.63755 R40 2.05412 -0.00001 0.00000 -0.00001 -0.00001 2.05411 R41 2.63758 -0.00002 0.00000 -0.00003 -0.00003 2.63755 R42 2.05383 -0.00000 0.00000 -0.00001 -0.00001 2.05382 R43 2.63571 -0.00001 0.00000 -0.00001 -0.00001 2.63570 R44 2.05413 -0.00001 0.00000 -0.00001 -0.00001 2.05411 R45 2.05280 -0.00001 0.00000 -0.00001 -0.00001 2.05279 R46 2.65008 0.00003 0.00000 0.00007 0.00007 2.65015 R47 2.65000 0.00007 0.00000 0.00015 0.00015 2.65014 R48 2.63570 -0.00001 0.00000 -0.00001 -0.00001 2.63570 R49 2.05278 0.00000 0.00000 0.00001 0.00001 2.05279 R50 2.63758 -0.00001 0.00000 -0.00003 -0.00003 2.63755 R51 2.05412 -0.00001 0.00000 -0.00001 -0.00001 2.05411 R52 2.63758 -0.00002 0.00000 -0.00004 -0.00004 2.63754 R53 2.05383 -0.00000 0.00000 -0.00001 -0.00001 2.05382 R54 2.63572 -0.00001 0.00000 -0.00001 -0.00001 2.63571 R55 2.05412 -0.00000 0.00000 -0.00001 -0.00001 2.05411 R56 2.05275 0.00001 0.00000 0.00003 0.00003 2.05278 R57 2.65009 0.00001 0.00000 0.00006 0.00006 2.65015 R58 2.65015 -0.00001 0.00000 -0.00004 -0.00004 2.65011 R59 2.63571 -0.00000 0.00000 -0.00003 -0.00003 2.63568 R60 2.05278 0.00000 0.00000 0.00001 0.00001 2.05278 R61 2.63756 -0.00001 0.00000 0.00001 0.00001 2.63757 R62 2.05412 -0.00000 0.00000 -0.00001 -0.00001 2.05411 R63 2.63752 0.00001 0.00000 0.00001 0.00001 2.63753 R64 2.05383 -0.00000 0.00000 -0.00001 -0.00001 2.05382 R65 2.63572 -0.00001 0.00000 -0.00000 -0.00000 2.63571 R66 2.05413 -0.00001 0.00000 -0.00001 -0.00001 2.05411 R67 2.05272 0.00002 0.00000 0.00004 0.00004 2.05276 R68 2.65016 -0.00000 0.00000 -0.00001 -0.00001 2.65015 R69 2.65004 0.00004 0.00000 0.00011 0.00011 2.65015 R70 2.63569 -0.00000 0.00000 0.00000 0.00000 2.63569 R71 2.05280 -0.00000 0.00000 -0.00001 -0.00001 2.05278 R72 2.63759 -0.00002 0.00000 -0.00003 -0.00003 2.63756 R73 2.05413 -0.00001 0.00000 -0.00001 -0.00001 2.05411 R74 2.63759 -0.00002 0.00000 -0.00005 -0.00005 2.63754 R75 2.05383 -0.00000 0.00000 -0.00001 -0.00001 2.05382 R76 2.63571 -0.00001 0.00000 -0.00001 -0.00001 2.63570 R77 2.05412 -0.00000 0.00000 -0.00001 -0.00001 2.05411 R78 2.05272 0.00002 0.00000 0.00005 0.00005 2.05277 A1 2.09448 -0.00001 0.00000 -0.00011 -0.00011 2.09438 A2 2.09410 0.00005 0.00000 0.00027 0.00027 2.09437 A3 2.09461 -0.00004 0.00000 -0.00017 -0.00017 2.09444 A4 2.09433 0.00002 0.00000 0.00004 0.00004 2.09437 A5 2.09463 -0.00004 0.00000 -0.00014 -0.00014 2.09449 A6 2.09422 0.00003 0.00000 0.00010 0.00010 2.09432 A7 2.09441 -0.00002 0.00000 0.00003 0.00003 2.09443 A8 2.09436 0.00002 0.00000 0.00006 0.00006 2.09442 A9 2.09441 0.00000 0.00000 -0.00009 -0.00009 2.09433 A10 2.09452 -0.00003 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D160 -0.00007 0.00000 0.00000 0.00010 0.00010 0.00003 D161 0.00219 0.00000 0.00000 0.00018 0.00018 0.00237 D162 3.14147 0.00000 0.00000 0.00011 0.00011 3.14158 D163 -3.13924 -0.00000 0.00000 0.00001 0.00001 -3.13924 D164 0.00004 -0.00000 0.00000 -0.00006 -0.00006 -0.00003 D165 -0.00493 0.00000 0.00000 0.00001 0.00001 -0.00492 D166 3.13356 -0.00001 0.00000 -0.00060 -0.00060 3.13296 D167 3.13896 0.00001 0.00000 0.00008 0.00008 3.13904 D168 -0.00574 -0.00001 0.00000 -0.00053 -0.00053 -0.00626 D169 -3.13988 0.00002 0.00000 0.00086 0.00086 -3.13902 D170 0.00563 0.00001 0.00000 0.00060 0.00060 0.00624 D171 0.00202 0.00001 0.00000 0.00042 0.00042 0.00245 D172 -3.13564 0.00000 0.00000 0.00016 0.00016 -3.13548 D173 -3.13862 -0.00002 0.00000 -0.00074 -0.00074 -3.13937 D174 0.00658 -0.00001 0.00000 -0.00065 -0.00065 0.00594 D175 0.00265 -0.00001 0.00000 -0.00030 -0.00030 0.00235 D176 -3.13532 -0.00000 0.00000 -0.00021 -0.00021 -3.13553 D177 -0.00460 -0.00001 0.00000 -0.00023 -0.00023 -0.00483 D178 3.13936 -0.00001 0.00000 -0.00025 -0.00025 3.13911 D179 3.13305 0.00000 0.00000 0.00003 0.00003 3.13308 D180 -0.00617 0.00000 0.00000 0.00001 0.00001 -0.00616 D181 0.00246 -0.00000 0.00000 -0.00009 -0.00009 0.00237 D182 -3.13922 0.00000 0.00000 0.00001 0.00001 -3.13921 D183 -3.14151 -0.00000 0.00000 -0.00006 -0.00006 -3.14158 D184 -0.00001 0.00000 0.00000 0.00003 0.00003 0.00002 D185 0.00218 0.00001 0.00000 0.00021 0.00021 0.00239 D186 3.14140 0.00000 0.00000 0.00024 0.00024 -3.14155 D187 -3.13932 0.00000 0.00000 0.00011 0.00011 -3.13921 D188 -0.00010 0.00000 0.00000 0.00014 0.00014 0.00004 D189 -0.00478 0.00000 0.00000 -0.00001 -0.00001 -0.00479 D190 3.13318 -0.00000 0.00000 -0.00010 -0.00010 3.13308 D191 3.13917 0.00000 0.00000 -0.00004 -0.00004 3.13913 D192 -0.00605 -0.00000 0.00000 -0.00014 -0.00014 -0.00619 Item Value Threshold Converged? Maximum Force 0.000081 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.007073 0.001800 NO RMS Displacement 0.001428 0.001200 NO Predicted change in Energy=-4.165066D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C42H30 Framework group C1[X(C42H30)] Deg. of freedom 210 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.596103 1.280780 -0.000070 2 6 0 1.407137 0.124174 0.000072 3 6 0 0.810982 -1.156464 0.000132 4 6 0 -0.596149 -1.280552 -0.000069 5 6 0 -1.407160 -0.123956 -0.000077 6 6 0 -0.811039 1.156681 0.000045 7 6 0 -1.672551 2.385309 0.000377 8 6 0 -2.456206 2.713050 -1.115517 9 6 0 -3.255207 3.856258 -1.117203 10 6 0 -3.289284 4.690550 0.001215 11 6 0 -2.516069 4.373826 1.119198 12 6 0 -1.713335 3.233238 1.116661 13 1 0 -1.108096 2.997108 1.987255 14 1 0 -2.534975 5.016493 1.995648 15 1 0 -3.913342 5.580358 0.001547 16 1 0 -3.853332 4.093344 -1.993318 17 1 0 -2.440661 2.064019 -1.986456 18 6 0 -2.901955 -0.255816 0.000053 19 6 0 -3.577304 -0.770534 -1.116038 20 6 0 -4.966848 -0.890920 -1.118068 21 6 0 -5.706646 -0.503468 0.000258 22 6 0 -5.046017 0.007643 1.118479 23 6 0 -3.656876 0.132592 1.116261 24 1 0 -3.149929 0.538665 1.986976 25 1 0 -5.612252 0.312525 1.994816 26 1 0 -6.789270 -0.599051 0.000335 27 1 0 -5.471042 -1.290256 -1.994347 28 1 0 -3.007160 -1.081497 -1.986806 29 6 0 -1.229382 -2.641001 -0.000429 30 6 0 -1.944287 -3.100505 1.115132 31 6 0 -2.530919 -4.365884 1.116787 32 6 0 -2.417682 -5.193592 -0.001312 33 6 0 -1.711091 -4.746756 -1.118958 34 6 0 -1.120427 -3.483250 -1.116421 35 1 0 -0.565275 -3.145072 -1.986747 36 1 0 -1.616637 -5.383090 -1.995145 37 1 0 -2.876371 -6.178890 -0.001656 38 1 0 -3.078890 -4.703768 1.992634 39 1 0 -2.043073 -2.458466 1.985784 40 6 0 1.672452 -2.385137 0.000308 41 6 0 2.455834 -2.712964 -1.115738 42 6 0 3.254773 -3.856217 -1.117539 43 6 0 3.289041 -4.690449 0.000920 44 6 0 2.516081 -4.373637 1.119050 45 6 0 1.713408 -3.233000 1.116625 46 1 0 1.108372 -2.996756 1.987335 47 1 0 2.535123 -5.016278 1.995517 48 1 0 3.913060 -5.580285 0.001159 49 1 0 3.852723 -4.093375 -1.993755 50 1 0 2.440106 -2.063963 -1.986699 51 6 0 2.901959 0.255829 0.000207 52 6 0 3.656867 -0.133258 1.116202 53 6 0 5.046037 -0.008702 1.118339 54 6 0 5.706715 0.502684 0.000267 55 6 0 4.966925 0.890877 -1.117792 56 6 0 3.577338 0.770891 -1.115696 57 1 0 3.007205 1.082458 -1.986251 58 1 0 5.471136 1.290439 -1.993959 59 1 0 6.789370 0.597901 0.000265 60 1 0 5.612256 -0.314090 1.994512 61 1 0 3.149877 -0.539472 1.986816 62 6 0 1.229393 2.641200 -0.000472 63 6 0 1.120356 3.483533 -1.116406 64 6 0 1.711176 4.746960 -1.118977 65 6 0 2.417984 5.193676 -0.001411 66 6 0 2.531293 4.365908 1.116630 67 6 0 1.944539 3.100581 1.114991 68 1 0 2.043450 2.458482 1.985585 69 1 0 3.079412 4.703691 1.992423 70 1 0 2.876781 6.178925 -0.001790 71 1 0 1.616674 5.383343 -1.995123 72 1 0 0.565007 3.145485 -1.986653 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0971003 0.0970956 0.0532017 Standard basis: 6-31G(d) (6D, 7F) There are 690 symmetry adapted cartesian basis functions of A symmetry. There are 690 symmetry adapted basis functions of A symmetry. 690 basis functions, 1296 primitive gaussians, 690 cartesian basis functions 141 alpha electrons 141 beta electrons nuclear repulsion energy 4602.1459441667 Hartrees. NAtoms= 72 NActive= 72 NUniq= 72 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 690 RedAO= T EigKep= 1.37D-04 NBF= 690 NBsUse= 690 1.00D-06 EigRej= -1.00D+00 NBFU= 690 Initial guess from the checkpoint file: "/scratch/webmo-5066/610743/Gau-11051.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.838019 -0.000031 0.000004 0.545641 Ang= -66.14 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1618.55041509 A.U. after 7 cycles NFock= 7 Conv=0.96D-08 -V/T= 2.0099 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000115 0.000006841 0.000017056 2 6 0.000002747 -0.000012982 -0.000013190 3 6 0.000015911 0.000018858 -0.000009310 4 6 -0.000004946 0.000008087 -0.000003771 5 6 0.000010001 -0.000020973 0.000020377 6 6 -0.000026481 0.000016957 0.000006526 7 6 0.000003360 -0.000003282 -0.000044298 8 6 -0.000004473 -0.000004793 0.000002745 9 6 -0.000000517 0.000009239 -0.000001803 10 6 -0.000003128 0.000004621 0.000007606 11 6 0.000001745 -0.000003596 -0.000000862 12 6 0.000008749 0.000001857 0.000013569 13 1 -0.000005066 -0.000002042 0.000007398 14 1 0.000000139 0.000000775 -0.000001765 15 1 0.000000065 0.000000228 -0.000000693 16 1 -0.000000560 -0.000000371 -0.000001824 17 1 0.000006269 -0.000003845 0.000007361 18 6 -0.000006963 0.000007865 0.000002762 19 6 0.000001434 -0.000008520 -0.000006478 20 6 0.000001663 -0.000002942 0.000006395 21 6 -0.000002586 -0.000004839 0.000001679 22 6 -0.000002715 0.000001821 -0.000006673 23 6 -0.000011109 -0.000000134 -0.000006652 24 1 0.000010491 0.000000419 0.000001920 25 1 0.000003148 -0.000000313 -0.000000695 26 1 0.000000537 -0.000000386 -0.000000226 27 1 0.000000478 -0.000001041 -0.000000748 28 1 0.000005120 0.000013583 -0.000002629 29 6 -0.000019581 -0.000013567 -0.000015588 30 6 0.000002264 0.000005542 -0.000004190 31 6 0.000002911 -0.000003702 0.000011679 32 6 -0.000006408 0.000001820 -0.000003483 33 6 -0.000001996 -0.000000776 -0.000003554 34 6 0.000012614 0.000007093 0.000006867 35 1 0.000007606 0.000003321 -0.000003071 36 1 0.000000419 -0.000001204 0.000000670 37 1 0.000000560 0.000000521 -0.000000789 38 1 -0.000000694 0.000000517 0.000000368 39 1 0.000008017 -0.000007658 0.000005749 40 6 -0.000002388 -0.000004175 0.000032226 41 6 0.000003285 -0.000000783 -0.000002530 42 6 -0.000000695 0.000007599 -0.000000935 43 6 0.000003205 0.000004718 -0.000007026 44 6 0.000000119 -0.000005465 -0.000002295 45 6 -0.000008240 -0.000002933 -0.000004483 46 1 0.000005731 -0.000002719 -0.000003186 47 1 -0.000001127 0.000000975 0.000001487 48 1 0.000000438 -0.000000157 0.000000627 49 1 0.000001676 0.000000539 0.000000873 50 1 -0.000008280 -0.000004879 -0.000003253 51 6 0.000014345 -0.000005527 -0.000017470 52 6 0.000004733 0.000007593 -0.000006148 53 6 0.000000034 -0.000000186 0.000007162 54 6 0.000001384 -0.000010543 0.000004338 55 6 0.000006155 0.000005291 -0.000012258 56 6 -0.000011313 -0.000004419 0.000014623 57 1 -0.000001696 0.000016650 0.000000509 58 1 -0.000002577 -0.000002550 0.000001222 59 1 -0.000001922 -0.000001285 -0.000000598 60 1 -0.000003349 0.000002047 0.000001568 61 1 -0.000006456 -0.000000004 0.000001845 62 6 0.000011771 -0.000014723 0.000015020 63 6 -0.000004304 0.000000750 -0.000005066 64 6 -0.000003340 -0.000004427 0.000002030 65 6 0.000009051 0.000008011 0.000000305 66 6 0.000000032 -0.000006992 -0.000007910 67 6 -0.000003000 0.000006405 0.000001787 68 1 -0.000006369 -0.000008487 -0.000004425 69 1 -0.000000300 0.000000740 0.000000278 70 1 -0.000000352 0.000000166 0.000000822 71 1 0.000000037 -0.000001112 -0.000000732 72 1 -0.000005433 0.000006886 0.000003155 ------------------------------------------------------------------- Cartesian Forces: Max 0.000044298 RMS 0.000007799 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000025646 RMS 0.000006310 Search for a local minimum. Step number 37 out of a maximum of 406 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 19 20 21 22 23 24 25 26 27 29 30 31 32 33 28 34 35 36 37 DE= -1.15D-06 DEPred=-4.17D-07 R= 2.75D+00 TightC=F SS= 1.41D+00 RLast= 6.23D-03 DXNew= 8.4090D-02 1.8693D-02 Trust test= 2.75D+00 RLast= 6.23D-03 DXMaxT set to 5.00D-02 ITU= 1 -1 1 0 1 -1 1 -1 -1 1 1 -1 -1 1 0 1 0 1 -1 1 ITU= -1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00586 0.00641 0.01310 0.01450 0.01497 Eigenvalues --- 0.02041 0.02231 0.02367 0.02488 0.02556 Eigenvalues --- 0.02607 0.02636 0.02638 0.02652 0.02692 Eigenvalues --- 0.02724 0.02736 0.02741 0.02754 0.02762 Eigenvalues --- 0.02765 0.02775 0.02783 0.02788 0.02791 Eigenvalues --- 0.02800 0.02802 0.02810 0.02815 0.02820 Eigenvalues --- 0.02824 0.02826 0.02831 0.02834 0.02841 Eigenvalues --- 0.02847 0.02854 0.02856 0.02858 0.02859 Eigenvalues --- 0.02861 0.02861 0.02862 0.02864 0.02865 Eigenvalues --- 0.02865 0.02868 0.02869 0.02870 0.02873 Eigenvalues --- 0.02875 0.02877 0.02878 0.02880 0.02883 Eigenvalues --- 0.02884 0.02888 0.02889 0.02891 0.02896 Eigenvalues --- 0.02913 0.02914 0.02953 0.02977 0.03023 Eigenvalues --- 0.03160 0.03289 0.03956 0.05360 0.14834 Eigenvalues --- 0.15592 0.15763 0.15816 0.15917 0.15954 Eigenvalues --- 0.15964 0.15975 0.15988 0.15993 0.15996 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16001 0.16002 Eigenvalues --- 0.16003 0.16006 0.16008 0.16011 0.16015 Eigenvalues --- 0.16034 0.16098 0.16198 0.16587 0.20321 Eigenvalues --- 0.21417 0.21708 0.21846 0.21924 0.21979 Eigenvalues --- 0.21996 0.21998 0.21999 0.22006 0.22018 Eigenvalues --- 0.22060 0.22097 0.22163 0.22729 0.23216 Eigenvalues --- 0.23453 0.23498 0.23574 0.23855 0.24023 Eigenvalues --- 0.24342 0.24421 0.24859 0.25030 0.25175 Eigenvalues --- 0.25408 0.25607 0.26008 0.28074 0.32962 Eigenvalues --- 0.33135 0.33159 0.33175 0.33208 0.33213 Eigenvalues --- 0.33236 0.33244 0.33254 0.33260 0.33264 Eigenvalues --- 0.33266 0.33273 0.33273 0.33277 0.33279 Eigenvalues --- 0.33285 0.33287 0.33296 0.33305 0.33324 Eigenvalues --- 0.33338 0.33339 0.33377 0.33453 0.33508 Eigenvalues --- 0.33592 0.33719 0.34431 0.35170 0.37502 Eigenvalues --- 0.40293 0.41707 0.44787 0.47650 0.49128 Eigenvalues --- 0.49614 0.49938 0.49990 0.50064 0.50188 Eigenvalues --- 0.50224 0.50281 0.50330 0.50374 0.50664 Eigenvalues --- 0.50747 0.51438 0.51950 0.52382 0.53245 Eigenvalues --- 0.53952 0.54173 0.54344 0.54832 0.55279 Eigenvalues --- 0.55369 0.55427 0.55575 0.55684 0.56119 Eigenvalues --- 0.56236 0.56326 0.56376 0.56391 0.56541 Eigenvalues --- 0.56630 0.56700 0.56708 0.56743 0.56770 Eigenvalues --- 0.56857 0.56886 0.56955 0.57187 0.57201 Eigenvalues --- 0.57344 0.57773 0.58745 0.60815 0.61463 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 37 36 35 34 RFO step: Lambda=-1.60112017D-07. EnCoef did 100 forward-backward iterations DidBck=T Rises=T RFO-DIIS coefs: 0.61014 0.20089 0.19808 -0.00911 Iteration 1 RMS(Cart)= 0.00101064 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66948 -0.00002 0.00006 -0.00009 -0.00003 2.66945 R2 2.66943 -0.00001 -0.00000 -0.00000 -0.00001 2.66943 R3 2.83572 -0.00000 0.00008 -0.00008 0.00001 2.83573 R4 2.66942 0.00001 0.00004 -0.00003 0.00000 2.66943 R5 2.83574 -0.00000 -0.00002 0.00002 0.00000 2.83574 R6 2.66941 0.00000 0.00004 -0.00004 0.00000 2.66941 R7 2.83570 0.00001 -0.00001 0.00004 0.00003 2.83573 R8 2.66944 -0.00000 0.00003 -0.00004 -0.00001 2.66943 R9 2.83573 0.00000 0.00006 -0.00004 0.00002 2.83574 R10 2.66940 0.00001 0.00003 -0.00001 0.00002 2.66941 R11 2.83572 0.00000 -0.00001 0.00002 0.00001 2.83573 R12 2.83568 0.00001 -0.00003 0.00006 0.00004 2.83571 R13 2.65017 -0.00001 -0.00006 0.00004 -0.00001 2.65015 R14 2.65016 -0.00001 -0.00006 0.00004 -0.00002 2.65014 R15 2.63570 -0.00000 0.00001 -0.00001 -0.00000 2.63570 R16 2.05278 0.00000 0.00005 -0.00005 -0.00000 2.05278 R17 2.63755 0.00000 0.00004 -0.00004 -0.00000 2.63755 R18 2.05411 0.00000 -0.00001 0.00001 0.00000 2.05411 R19 2.63755 0.00001 0.00003 -0.00003 0.00000 2.63755 R20 2.05382 0.00000 -0.00001 0.00001 0.00000 2.05382 R21 2.63570 0.00000 -0.00002 0.00002 0.00000 2.63570 R22 2.05411 -0.00000 -0.00001 0.00001 -0.00000 2.05411 R23 2.05277 0.00001 -0.00000 0.00001 0.00001 2.05278 R24 2.65013 0.00001 -0.00002 0.00001 -0.00001 2.65012 R25 2.65013 0.00001 -0.00001 0.00002 0.00001 2.65013 R26 2.63570 0.00000 -0.00001 0.00001 0.00000 2.63570 R27 2.05277 0.00001 -0.00001 0.00002 0.00001 2.05278 R28 2.63755 -0.00000 0.00001 -0.00001 -0.00000 2.63755 R29 2.05411 -0.00000 -0.00001 0.00001 -0.00000 2.05411 R30 2.63756 -0.00001 0.00001 -0.00002 -0.00001 2.63755 R31 2.05382 0.00000 -0.00001 0.00001 0.00000 2.05382 R32 2.63570 0.00000 0.00000 -0.00000 0.00000 2.63570 R33 2.05411 0.00000 -0.00001 0.00001 0.00000 2.05411 R34 2.05280 -0.00001 0.00003 -0.00004 -0.00001 2.05279 R35 2.65014 0.00001 -0.00002 0.00001 -0.00001 2.65013 R36 2.65013 0.00002 -0.00001 0.00001 0.00000 2.65013 R37 2.63569 0.00000 -0.00000 0.00001 0.00000 2.63570 R38 2.05277 0.00000 0.00001 -0.00000 0.00001 2.05278 R39 2.63755 -0.00001 0.00003 -0.00003 -0.00000 2.63755 R40 2.05411 -0.00000 -0.00001 0.00001 -0.00000 2.05411 R41 2.63755 -0.00001 0.00001 -0.00002 -0.00000 2.63755 R42 2.05382 0.00000 -0.00001 0.00001 0.00000 2.05382 R43 2.63570 -0.00001 -0.00001 0.00001 -0.00000 2.63570 R44 2.05411 -0.00000 -0.00001 0.00001 -0.00000 2.05411 R45 2.05279 -0.00000 0.00001 -0.00002 -0.00000 2.05279 R46 2.65015 -0.00001 -0.00005 0.00005 0.00000 2.65015 R47 2.65014 -0.00001 -0.00007 0.00006 -0.00001 2.65013 R48 2.63570 -0.00001 0.00001 -0.00001 -0.00000 2.63570 R49 2.05279 0.00000 0.00003 -0.00004 -0.00000 2.05278 R50 2.63755 0.00000 0.00004 -0.00004 -0.00000 2.63755 R51 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-3.13919 0.00000 -0.00001 0.00001 0.00001 -3.13918 D140 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 D141 -0.00490 -0.00000 0.00003 0.00000 0.00003 -0.00487 D142 3.13315 -0.00000 -0.00001 -0.00004 -0.00005 3.13311 D143 3.13908 0.00000 0.00002 0.00001 0.00003 3.13912 D144 -0.00605 -0.00000 -0.00001 -0.00003 -0.00004 -0.00609 D145 -3.13926 0.00000 -0.00008 0.00022 0.00014 -3.13911 D146 0.00596 0.00000 -0.00002 0.00016 0.00014 0.00610 D147 0.00234 0.00000 -0.00002 0.00009 0.00006 0.00240 D148 -3.13562 -0.00000 0.00004 0.00003 0.00006 -3.13556 D149 -3.13904 -0.00001 0.00005 -0.00023 -0.00018 -3.13923 D150 0.00624 -0.00000 -0.00000 -0.00019 -0.00020 0.00605 D151 0.00254 -0.00000 -0.00000 -0.00010 -0.00010 0.00244 D152 -3.13536 -0.00000 -0.00006 -0.00006 -0.00012 -3.13547 D153 -0.00487 0.00000 0.00002 -0.00000 0.00002 -0.00485 D154 3.13918 -0.00000 0.00003 -0.00003 -0.00000 3.13917 D155 3.13308 0.00000 -0.00004 0.00006 0.00002 3.13310 D156 -0.00606 0.00000 -0.00003 0.00003 -0.00000 -0.00606 D157 0.00247 -0.00000 0.00001 -0.00007 -0.00006 0.00241 D158 -3.13910 -0.00000 -0.00003 -0.00004 -0.00007 -3.13917 D159 -3.14158 -0.00000 0.00000 -0.00004 -0.00004 3.14156 D160 0.00003 -0.00000 -0.00004 -0.00001 -0.00004 -0.00002 D161 0.00237 0.00000 -0.00004 0.00006 0.00002 0.00240 D162 3.14158 0.00000 -0.00003 0.00004 0.00002 -3.14158 D163 -3.13924 0.00000 -0.00000 0.00003 0.00003 -3.13921 D164 -0.00003 0.00000 0.00001 0.00001 0.00002 -0.00000 D165 -0.00492 0.00000 0.00003 0.00003 0.00006 -0.00486 D166 3.13296 0.00000 0.00009 -0.00002 0.00007 3.13303 D167 3.13904 0.00000 0.00002 0.00004 0.00006 3.13911 D168 -0.00626 0.00000 0.00008 0.00000 0.00008 -0.00619 D169 -3.13902 -0.00000 -0.00010 -0.00001 -0.00012 -3.13914 D170 0.00624 -0.00001 -0.00006 -0.00004 -0.00011 0.00613 D171 0.00245 -0.00000 -0.00005 0.00003 -0.00002 0.00242 D172 -3.13548 -0.00000 -0.00001 0.00000 -0.00001 -3.13549 D173 -3.13937 0.00001 0.00008 0.00006 0.00014 -3.13922 D174 0.00594 0.00000 0.00012 -0.00003 0.00009 0.00602 D175 0.00235 0.00000 0.00003 0.00001 0.00005 0.00240 D176 -3.13553 -0.00000 0.00007 -0.00007 -0.00001 -3.13554 D177 -0.00483 -0.00000 0.00003 -0.00004 -0.00001 -0.00484 D178 3.13911 -0.00000 0.00003 0.00000 0.00003 3.13914 D179 3.13308 0.00000 -0.00001 -0.00002 -0.00002 3.13306 D180 -0.00616 0.00000 -0.00001 0.00003 0.00002 -0.00615 D181 0.00237 0.00000 0.00001 0.00001 0.00002 0.00239 D182 -3.13921 0.00000 -0.00001 0.00002 0.00001 -3.13920 D183 -3.14158 -0.00000 0.00001 -0.00003 -0.00002 3.14159 D184 0.00002 -0.00000 -0.00001 -0.00002 -0.00003 -0.00001 D185 0.00239 0.00000 -0.00002 0.00003 0.00001 0.00239 D186 -3.14155 0.00000 -0.00005 0.00002 -0.00003 -3.14157 D187 -3.13921 0.00000 -0.00001 0.00002 0.00001 -3.13920 D188 0.00004 0.00000 -0.00003 0.00001 -0.00002 0.00002 D189 -0.00479 -0.00000 0.00000 -0.00004 -0.00004 -0.00483 D190 3.13308 0.00000 -0.00003 0.00004 0.00002 3.13309 D191 3.13913 -0.00000 0.00003 -0.00003 -0.00001 3.13913 D192 -0.00619 0.00000 -0.00001 0.00006 0.00005 -0.00614 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.004244 0.001800 NO RMS Displacement 0.001011 0.001200 YES Predicted change in Energy=-7.797788D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C42H30 Framework group C1[X(C42H30)] Deg. of freedom 210 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.409986 0.086853 0.000020 2 6 0 0.780214 -1.177606 0.000254 3 6 0 -0.629715 -1.264425 0.000112 4 6 0 -1.409888 -0.086823 0.000017 5 6 0 -0.780120 1.177625 0.000130 6 6 0 0.629802 1.264458 0.000023 7 6 0 1.298793 2.607677 -0.000108 8 6 0 1.212615 3.452515 -1.116150 9 6 0 1.836456 4.699970 -1.118442 10 6 0 2.554049 5.128022 -0.000456 11 6 0 2.644875 4.297635 1.117698 12 6 0 2.025121 3.048141 1.115753 13 1 0 2.106606 2.403744 1.986459 14 1 0 3.201164 4.620942 1.993802 15 1 0 3.038580 6.100873 -0.000584 16 1 0 1.759221 5.338563 -1.994671 17 1 0 0.649142 3.129115 -1.986738 18 6 0 -1.608905 2.428599 0.000654 19 6 0 -2.383810 2.776952 -1.115076 20 6 0 -3.152320 3.940876 -1.116570 21 6 0 -3.164134 4.775709 0.001903 22 6 0 -2.399388 4.438603 1.119755 23 6 0 -1.627097 3.277183 1.117021 24 1 0 -1.028117 3.025079 1.987475 25 1 0 -2.401117 5.081537 1.996210 26 1 0 -3.764458 5.681701 0.002377 27 1 0 -3.744117 4.193762 -1.992567 28 1 0 -2.385578 2.127717 -1.985997 29 6 0 -2.907660 -0.179078 -0.000401 30 6 0 -3.652519 0.229461 1.115386 31 6 0 -5.044492 0.141490 1.116990 32 6 0 -5.717965 -0.352146 -0.001411 33 6 0 -4.988209 -0.759379 -1.119302 34 6 0 -3.595960 -0.675901 -1.116692 35 1 0 -3.033933 -1.002063 -1.987190 36 1 0 -5.502442 -1.145393 -1.995717 37 1 0 -6.802745 -0.418944 -0.001803 38 1 0 -5.602833 0.461431 1.993026 39 1 0 -3.135369 0.622033 1.986280 40 6 0 -1.298748 -2.607633 -0.000146 41 6 0 -1.212795 -3.452239 -1.116377 42 6 0 -1.836692 -4.699667 -1.118823 43 6 0 -2.554124 -5.127909 -0.000806 44 6 0 -2.644730 -4.297747 1.117532 45 6 0 -2.024909 -3.048285 1.115746 46 1 0 -2.106197 -2.404070 1.986608 47 1 0 -3.200895 -4.621208 1.993658 48 1 0 -3.038703 -6.100737 -0.001054 49 1 0 -1.759623 -5.338092 -1.995188 50 1 0 -0.649439 -3.128680 -1.986984 51 6 0 1.608915 -2.428639 0.000792 52 6 0 1.626915 -3.277314 1.117099 53 6 0 2.399073 -4.438819 1.119814 54 6 0 3.163878 -4.775933 0.002004 55 6 0 3.152272 -3.941005 -1.116396 56 6 0 2.383899 -2.776988 -1.114885 57 1 0 2.385835 -2.127691 -1.985757 58 1 0 3.744112 -4.193888 -1.992365 59 1 0 3.764084 -5.682002 0.002457 60 1 0 2.400654 -5.081811 1.996228 61 1 0 1.027919 -3.025195 1.987534 62 6 0 2.907750 0.179106 -0.000483 63 6 0 3.595969 0.676120 -1.116746 64 6 0 4.988215 0.759608 -1.119451 65 6 0 5.718064 0.352204 -0.001680 66 6 0 5.044681 -0.141627 1.116688 67 6 0 3.652709 -0.229623 1.115172 68 1 0 3.135640 -0.622356 1.986041 69 1 0 5.603089 -0.461702 1.992632 70 1 0 6.802844 0.419017 -0.002143 71 1 0 5.502375 1.145767 -1.995844 72 1 0 3.033877 1.002420 -1.987148 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0970991 0.0970959 0.0532017 Standard basis: 6-31G(d) (6D, 7F) There are 690 symmetry adapted cartesian basis functions of A symmetry. There are 690 symmetry adapted basis functions of A symmetry. 690 basis functions, 1296 primitive gaussians, 690 cartesian basis functions 141 alpha electrons 141 beta electrons nuclear repulsion energy 4602.1355217347 Hartrees. NAtoms= 72 NActive= 72 NUniq= 72 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 690 RedAO= T EigKep= 1.37D-04 NBF= 690 NBsUse= 690 1.00D-06 EigRej= -1.00D+00 NBFU= 690 Initial guess from the checkpoint file: "/scratch/webmo-5066/610743/Gau-11051.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.859345 0.000005 -0.000005 0.511397 Ang= 61.51 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1618.55041385 A.U. after 7 cycles NFock= 7 Conv=0.31D-08 -V/T= 2.0099 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001174 0.000006244 0.000016261 2 6 -0.000001639 0.000001713 0.000003281 3 6 -0.000002610 0.000009578 -0.000004336 4 6 0.000000343 0.000003729 -0.000009552 5 6 0.000007333 -0.000007184 -0.000000180 6 6 -0.000001273 0.000005925 0.000002793 7 6 -0.000002960 0.000002855 0.000005960 8 6 0.000000226 -0.000004947 -0.000001332 9 6 0.000003819 -0.000002335 0.000003858 10 6 0.000003068 -0.000001199 0.000001818 11 6 -0.000000122 0.000002130 -0.000006636 12 6 -0.000007395 0.000004923 -0.000005336 13 1 0.000002231 -0.000005969 -0.000002445 14 1 -0.000000158 0.000000343 -0.000001581 15 1 -0.000000381 0.000000059 0.000000102 16 1 0.000000316 -0.000000735 -0.000000914 17 1 0.000001047 0.000003501 -0.000000193 18 6 0.000005128 -0.000002978 -0.000006291 19 6 -0.000004140 0.000005135 -0.000006502 20 6 0.000001182 0.000005095 0.000005122 21 6 -0.000005325 0.000002485 -0.000000406 22 6 0.000006014 -0.000001881 0.000005146 23 6 -0.000006084 -0.000003752 -0.000005544 24 1 -0.000002729 0.000002087 -0.000001047 25 1 0.000001645 -0.000000335 0.000001493 26 1 -0.000000259 0.000000030 -0.000001055 27 1 0.000000504 -0.000000841 0.000000241 28 1 0.000000470 -0.000000177 0.000003485 29 6 -0.000005022 -0.000006905 0.000014292 30 6 -0.000000085 0.000001029 -0.000006727 31 6 -0.000001988 -0.000005517 0.000001421 32 6 -0.000000062 -0.000002672 0.000002505 33 6 -0.000001878 0.000002457 0.000001302 34 6 0.000001456 -0.000001298 -0.000000827 35 1 0.000001451 0.000002220 0.000003040 36 1 -0.000000185 0.000000026 -0.000000066 37 1 0.000000036 0.000000114 0.000000545 38 1 0.000000283 0.000000507 -0.000001603 39 1 0.000000408 0.000000683 -0.000000279 40 6 0.000002521 -0.000004175 -0.000010550 41 6 -0.000003187 -0.000003662 0.000002613 42 6 -0.000004504 -0.000003652 -0.000003786 43 6 -0.000002852 -0.000000461 -0.000000769 44 6 0.000000341 0.000002748 0.000004799 45 6 0.000008527 0.000005317 0.000005825 46 1 -0.000001615 -0.000003770 0.000004062 47 1 0.000000074 0.000000655 0.000001387 48 1 0.000000420 -0.000000071 -0.000000115 49 1 -0.000000079 -0.000000234 0.000000757 50 1 -0.000000337 0.000003281 0.000000083 51 6 -0.000006463 -0.000002944 0.000001364 52 6 0.000005313 -0.000001508 0.000001262 53 6 -0.000007413 -0.000003269 -0.000003846 54 6 0.000005595 0.000000524 0.000000703 55 6 0.000001134 0.000006364 -0.000008330 56 6 0.000003765 0.000006105 0.000007800 57 1 0.000000431 -0.000000785 -0.000003982 58 1 -0.000001289 -0.000001398 0.000000121 59 1 -0.000000103 0.000000030 0.000000759 60 1 -0.000001872 0.000000042 -0.000001061 61 1 0.000004880 0.000001840 0.000001404 62 6 -0.000001455 -0.000012305 -0.000013683 63 6 -0.000000152 -0.000002377 0.000003613 64 6 0.000000530 0.000000408 -0.000002218 65 6 0.000000678 -0.000001585 -0.000001902 66 6 0.000001338 -0.000005743 0.000000724 67 6 0.000002373 0.000002771 0.000005887 68 1 0.000000457 0.000000781 0.000000018 69 1 -0.000000533 0.000001106 0.000001562 70 1 0.000000066 -0.000000085 -0.000000563 71 1 0.000000039 0.000000095 -0.000000082 72 1 -0.000000468 0.000001816 -0.000003671 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016261 RMS 0.000003889 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000026111 RMS 0.000005258 Search for a local minimum. Step number 38 out of a maximum of 406 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 19 20 21 22 23 24 25 26 27 29 30 31 32 33 28 34 35 36 37 38 DE= 1.24D-06 DEPred=-7.80D-08 R=-1.59D+01 Trust test=-1.59D+01 RLast= 2.33D-03 DXMaxT set to 5.00D-02 ITU= -1 1 -1 1 0 1 -1 1 -1 -1 1 1 -1 -1 1 0 1 0 1 -1 ITU= 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00359 0.00688 0.01479 0.01543 0.01666 Eigenvalues --- 0.02118 0.02191 0.02480 0.02500 0.02602 Eigenvalues --- 0.02628 0.02636 0.02644 0.02691 0.02715 Eigenvalues --- 0.02729 0.02739 0.02743 0.02757 0.02759 Eigenvalues --- 0.02767 0.02782 0.02785 0.02791 0.02793 Eigenvalues --- 0.02802 0.02806 0.02810 0.02813 0.02820 Eigenvalues --- 0.02822 0.02825 0.02831 0.02836 0.02842 Eigenvalues --- 0.02848 0.02850 0.02857 0.02858 0.02859 Eigenvalues --- 0.02861 0.02862 0.02863 0.02864 0.02866 Eigenvalues --- 0.02867 0.02868 0.02870 0.02871 0.02874 Eigenvalues --- 0.02876 0.02878 0.02879 0.02884 0.02885 Eigenvalues --- 0.02887 0.02889 0.02894 0.02899 0.02903 Eigenvalues --- 0.02913 0.02937 0.02978 0.03013 0.03141 Eigenvalues --- 0.03311 0.03586 0.04569 0.06201 0.14862 Eigenvalues --- 0.15260 0.15741 0.15820 0.15922 0.15955 Eigenvalues --- 0.15968 0.15974 0.15988 0.15995 0.15996 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16001 0.16001 0.16002 Eigenvalues --- 0.16004 0.16005 0.16008 0.16013 0.16016 Eigenvalues --- 0.16029 0.16048 0.16202 0.16694 0.20801 Eigenvalues --- 0.20954 0.21574 0.21818 0.21969 0.21988 Eigenvalues --- 0.21996 0.21998 0.21999 0.22006 0.22024 Eigenvalues --- 0.22075 0.22116 0.22173 0.22278 0.23379 Eigenvalues --- 0.23476 0.23494 0.23545 0.23823 0.24065 Eigenvalues --- 0.24289 0.24432 0.24801 0.25030 0.25174 Eigenvalues --- 0.25390 0.25718 0.26753 0.32955 0.33005 Eigenvalues --- 0.33139 0.33158 0.33174 0.33204 0.33212 Eigenvalues --- 0.33236 0.33247 0.33254 0.33260 0.33264 Eigenvalues --- 0.33266 0.33272 0.33274 0.33276 0.33280 Eigenvalues --- 0.33286 0.33288 0.33296 0.33326 0.33330 Eigenvalues --- 0.33338 0.33373 0.33433 0.33458 0.33574 Eigenvalues --- 0.33677 0.34395 0.34752 0.36133 0.37087 Eigenvalues --- 0.40377 0.41118 0.44871 0.47587 0.49052 Eigenvalues --- 0.49605 0.49894 0.49981 0.50066 0.50141 Eigenvalues --- 0.50194 0.50224 0.50345 0.50378 0.50385 Eigenvalues --- 0.50896 0.51568 0.52275 0.52482 0.53054 Eigenvalues --- 0.53961 0.54270 0.54482 0.55206 0.55254 Eigenvalues --- 0.55364 0.55442 0.55542 0.55826 0.56111 Eigenvalues --- 0.56227 0.56288 0.56339 0.56410 0.56559 Eigenvalues --- 0.56602 0.56651 0.56712 0.56745 0.56777 Eigenvalues --- 0.56841 0.56903 0.56954 0.57171 0.57202 Eigenvalues --- 0.57317 0.57717 0.59104 0.60855 0.66964 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 38 37 36 35 34 RFO step: Lambda=-1.77213174D-07. EnCoef did 100 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.45127 0.00000 0.54873 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00093519 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66945 -0.00000 0.00005 0.00000 0.00005 2.66949 R2 2.66943 -0.00000 0.00008 0.00000 0.00008 2.66951 R3 2.83573 0.00000 0.00003 0.00000 0.00003 2.83576 R4 2.66943 -0.00000 0.00002 0.00000 0.00002 2.66944 R5 2.83574 -0.00000 0.00007 0.00000 0.00007 2.83581 R6 2.66941 0.00000 -0.00003 0.00000 -0.00003 2.66938 R7 2.83573 0.00000 0.00005 0.00000 0.00005 2.83578 R8 2.66943 0.00001 0.00005 0.00000 0.00005 2.66947 R9 2.83574 0.00000 0.00007 0.00000 0.00007 2.83581 R10 2.66941 -0.00000 0.00009 0.00000 0.00009 2.66951 R11 2.83573 -0.00000 0.00004 0.00000 0.00004 2.83578 R12 2.83571 0.00001 0.00004 0.00000 0.00004 2.83575 R13 2.65015 0.00000 0.00000 0.00000 0.00000 2.65015 R14 2.65014 0.00001 -0.00003 0.00000 -0.00003 2.65011 R15 2.63570 -0.00000 0.00000 0.00000 0.00000 2.63570 R16 2.05278 0.00000 -0.00002 0.00000 -0.00002 2.05276 R17 2.63755 -0.00000 0.00002 0.00000 0.00002 2.63756 R18 2.05411 0.00000 0.00001 0.00000 0.00001 2.05411 R19 2.63755 -0.00000 0.00002 0.00000 0.00002 2.63757 R20 2.05382 -0.00000 0.00001 0.00000 0.00001 2.05383 R21 2.63570 0.00001 -0.00001 0.00000 -0.00001 2.63569 R22 2.05411 0.00000 0.00001 0.00000 0.00001 2.05412 R23 2.05278 0.00000 -0.00003 0.00000 -0.00003 2.05275 R24 2.65012 0.00000 0.00003 0.00000 0.00003 2.65015 R25 2.65013 -0.00000 -0.00000 0.00000 -0.00000 2.65013 R26 2.63570 -0.00001 0.00001 0.00000 0.00001 2.63571 R27 2.05278 0.00000 -0.00003 0.00000 -0.00003 2.05275 R28 2.63755 0.00000 -0.00001 0.00000 -0.00001 2.63754 R29 2.05411 -0.00000 0.00001 0.00000 0.00001 2.05412 R30 2.63755 0.00000 0.00001 0.00000 0.00001 2.63756 R31 2.05382 0.00000 0.00001 0.00000 0.00001 2.05383 R32 2.63570 0.00000 -0.00000 0.00000 -0.00000 2.63570 R33 2.05411 0.00000 0.00000 0.00000 0.00000 2.05411 R34 2.05279 0.00000 -0.00000 0.00000 -0.00000 2.05279 R35 2.65013 -0.00000 -0.00006 0.00000 -0.00006 2.65007 R36 2.65013 0.00000 -0.00001 0.00000 -0.00001 2.65012 R37 2.63570 -0.00000 0.00001 0.00000 0.00001 2.63570 R38 2.05278 -0.00000 -0.00002 0.00000 -0.00002 2.05276 R39 2.63755 0.00000 0.00003 0.00000 0.00003 2.63758 R40 2.05411 -0.00000 0.00001 0.00000 0.00001 2.05412 R41 2.63755 0.00000 0.00002 0.00000 0.00002 2.63757 R42 2.05382 0.00000 0.00000 0.00000 0.00000 2.05382 R43 2.63570 0.00000 0.00001 0.00000 0.00001 2.63570 R44 2.05411 -0.00000 0.00001 0.00000 0.00001 2.05412 R45 2.05279 0.00000 0.00001 0.00000 0.00001 2.05279 R46 2.65015 0.00000 -0.00004 0.00000 -0.00004 2.65011 R47 2.65013 0.00001 -0.00008 0.00000 -0.00008 2.65006 R48 2.63570 -0.00000 0.00000 0.00000 0.00000 2.63570 R49 2.05278 0.00000 -0.00000 0.00000 -0.00000 2.05278 R50 2.63755 -0.00000 0.00002 0.00000 0.00002 2.63756 R51 2.05411 0.00000 0.00001 0.00000 0.00001 2.05412 R52 2.63754 -0.00000 0.00002 0.00000 0.00002 2.63756 R53 2.05382 -0.00000 0.00001 0.00000 0.00001 2.05383 R54 2.63570 0.00001 0.00001 0.00000 0.00001 2.63571 R55 2.05411 0.00000 0.00001 0.00000 0.00001 2.05412 R56 2.05279 0.00000 -0.00002 0.00000 -0.00002 2.05277 R57 2.65014 -0.00000 -0.00003 0.00000 -0.00003 2.65011 R58 2.65012 0.00000 0.00001 0.00000 0.00001 2.65014 R59 2.63570 0.00000 0.00001 0.00000 0.00001 2.63570 R60 2.05278 0.00000 -0.00000 0.00000 -0.00000 2.05278 R61 2.63755 0.00000 0.00000 0.00000 0.00000 2.63756 R62 2.05411 -0.00000 0.00000 0.00000 0.00000 2.05411 R63 2.63754 0.00000 -0.00001 0.00000 -0.00001 2.63753 R64 2.05382 0.00000 0.00000 0.00000 0.00000 2.05382 R65 2.63570 -0.00001 0.00001 0.00000 0.00001 2.63571 R66 2.05411 -0.00000 0.00001 0.00000 0.00001 2.05412 R67 2.05278 0.00000 -0.00003 0.00000 -0.00003 2.05275 R68 2.65014 -0.00000 0.00001 0.00000 0.00001 2.65015 R69 2.65014 -0.00000 -0.00005 0.00000 -0.00005 2.65009 R70 2.63569 0.00000 -0.00000 0.00000 -0.00000 2.63569 R71 2.05278 0.00000 0.00001 0.00000 0.00001 2.05279 R72 2.63755 0.00000 0.00002 0.00000 0.00002 2.63757 R73 2.05411 0.00000 0.00001 0.00000 0.00001 2.05412 R74 2.63755 0.00000 0.00003 0.00000 0.00003 2.63757 R75 2.05382 0.00000 0.00000 0.00000 0.00000 2.05383 R76 2.63570 -0.00000 0.00001 0.00000 0.00001 2.63570 R77 2.05411 -0.00000 0.00000 0.00000 0.00000 2.05412 R78 2.05278 -0.00000 -0.00003 0.00000 -0.00003 2.05275 A1 2.09438 0.00000 0.00006 0.00000 0.00006 2.09443 A2 2.09440 0.00001 -0.00017 0.00000 -0.00017 2.09424 A3 2.09440 -0.00001 0.00011 0.00000 0.00011 2.09451 A4 2.09439 0.00000 -0.00003 0.00000 -0.00003 2.09435 A5 2.09445 -0.00000 0.00010 0.00000 0.00010 2.09455 A6 2.09435 0.00000 -0.00007 0.00000 -0.00007 2.09428 A7 2.09442 0.00000 -0.00000 0.00000 -0.00000 2.09441 A8 2.09441 -0.00001 -0.00003 0.00000 -0.00003 2.09439 A9 2.09436 0.00001 0.00003 0.00000 0.00003 2.09439 A10 2.09438 -0.00000 0.00007 0.00000 0.00007 2.09446 A11 2.09440 -0.00001 -0.00006 0.00000 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D89 0.00239 0.00000 0.00012 0.00000 0.00012 0.00251 D90 3.14154 0.00000 0.00005 0.00000 0.00005 3.14158 D91 -3.13919 0.00000 0.00004 0.00000 0.00004 -3.13916 D92 -0.00004 0.00000 -0.00004 0.00000 -0.00004 -0.00008 D93 -0.00485 -0.00000 -0.00001 0.00000 -0.00001 -0.00486 D94 3.13307 -0.00000 -0.00019 0.00000 -0.00019 3.13288 D95 3.13918 -0.00000 0.00007 0.00000 0.00007 3.13924 D96 -0.00609 -0.00000 -0.00011 0.00000 -0.00011 -0.00620 D97 -3.13924 0.00000 0.00026 0.00000 0.00026 -3.13898 D98 0.00602 0.00000 0.00035 0.00000 0.00035 0.00636 D99 0.00237 0.00000 -0.00009 0.00000 -0.00009 0.00228 D100 -3.13555 0.00000 -0.00001 0.00000 -0.00001 -3.13556 D101 -3.13914 -0.00000 -0.00040 0.00000 -0.00040 -3.13953 D102 0.00614 -0.00000 -0.00023 0.00000 -0.00023 0.00591 D103 0.00243 -0.00000 -0.00004 0.00000 -0.00004 0.00239 D104 -3.13548 0.00000 0.00012 0.00000 0.00012 -3.13536 D105 -0.00481 -0.00000 0.00014 0.00000 0.00014 -0.00467 D106 3.13915 0.00000 0.00010 0.00000 0.00010 3.13925 D107 3.13310 0.00000 0.00006 0.00000 0.00006 3.13316 D108 -0.00613 0.00000 0.00002 0.00000 0.00002 -0.00611 D109 0.00239 -0.00000 -0.00005 0.00000 -0.00005 0.00234 D110 -3.13921 0.00000 -0.00006 0.00000 -0.00006 -3.13926 D111 -3.14157 -0.00000 -0.00001 0.00000 -0.00001 -3.14159 D112 0.00001 -0.00000 -0.00002 0.00000 -0.00002 -0.00000 D113 0.00238 0.00000 -0.00008 0.00000 -0.00008 0.00230 D114 3.14158 0.00000 -0.00004 0.00000 -0.00004 3.14154 D115 -3.13921 -0.00000 -0.00008 0.00000 -0.00008 -3.13929 D116 -0.00001 -0.00000 -0.00004 0.00000 -0.00004 -0.00005 D117 -0.00483 0.00000 0.00013 0.00000 0.00013 -0.00470 D118 3.13306 -0.00000 -0.00004 0.00000 -0.00004 3.13303 D119 3.13915 0.00000 0.00009 0.00000 0.00009 3.13924 D120 -0.00615 -0.00000 -0.00008 0.00000 -0.00008 -0.00622 D121 -3.13912 -0.00000 0.00014 0.00000 0.00014 -3.13898 D122 0.00609 -0.00000 0.00007 0.00000 0.00007 0.00616 D123 0.00242 -0.00000 0.00028 0.00000 0.00028 0.00270 D124 -3.13555 -0.00000 0.00021 0.00000 0.00021 -3.13535 D125 -3.13921 0.00000 -0.00001 0.00000 -0.00001 -3.13922 D126 0.00598 0.00000 -0.00008 0.00000 -0.00008 0.00590 D127 0.00244 0.00000 -0.00015 0.00000 -0.00015 0.00229 D128 -3.13556 -0.00000 -0.00022 0.00000 -0.00022 -3.13578 D129 -0.00486 0.00000 -0.00025 0.00000 -0.00025 -0.00511 D130 3.13915 0.00000 -0.00006 0.00000 -0.00006 3.13909 D131 3.13310 0.00000 -0.00017 0.00000 -0.00017 3.13292 D132 -0.00607 -0.00000 0.00001 0.00000 0.00001 -0.00606 D133 0.00241 -0.00000 0.00008 0.00000 0.00008 0.00248 D134 -3.13919 -0.00000 0.00014 0.00000 0.00014 -3.13905 D135 3.14157 0.00000 -0.00011 0.00000 -0.00011 3.14145 D136 -0.00003 -0.00000 -0.00005 0.00000 -0.00005 -0.00008 D137 0.00241 -0.00000 0.00006 0.00000 0.00006 0.00247 D138 -3.14159 0.00000 0.00005 0.00000 0.00005 -3.14154 D139 -3.13918 -0.00000 -0.00000 0.00000 -0.00000 -3.13919 D140 0.00000 0.00000 -0.00002 0.00000 -0.00002 -0.00001 D141 -0.00487 0.00000 -0.00002 0.00000 -0.00002 -0.00489 D142 3.13311 0.00000 0.00005 0.00000 0.00005 3.13316 D143 3.13912 0.00000 -0.00001 0.00000 -0.00001 3.13911 D144 -0.00609 0.00000 0.00006 0.00000 0.00006 -0.00603 D145 -3.13911 0.00000 -0.00036 0.00000 -0.00036 -3.13948 D146 0.00610 0.00000 -0.00025 0.00000 -0.00025 0.00585 D147 0.00240 0.00000 -0.00018 0.00000 -0.00018 0.00222 D148 -3.13556 0.00000 -0.00007 0.00000 -0.00007 -3.13563 D149 -3.13923 -0.00000 0.00037 0.00000 0.00037 -3.13886 D150 0.00605 0.00000 0.00004 0.00000 0.00004 0.00609 D151 0.00244 -0.00000 0.00018 0.00000 0.00018 0.00262 D152 -3.13547 0.00000 -0.00014 0.00000 -0.00014 -3.13561 D153 -0.00485 -0.00000 0.00003 0.00000 0.00003 -0.00482 D154 3.13917 -0.00000 0.00008 0.00000 0.00008 3.13925 D155 3.13310 -0.00000 -0.00008 0.00000 -0.00008 3.13302 D156 -0.00606 -0.00000 -0.00003 0.00000 -0.00003 -0.00609 D157 0.00241 0.00000 0.00012 0.00000 0.00012 0.00253 D158 -3.13917 0.00000 0.00002 0.00000 0.00002 -3.13915 D159 3.14156 0.00000 0.00006 0.00000 0.00006 -3.14156 D160 -0.00002 -0.00000 -0.00003 0.00000 -0.00003 -0.00005 D161 0.00240 -0.00000 -0.00011 0.00000 -0.00011 0.00228 D162 -3.14158 -0.00000 -0.00007 0.00000 -0.00007 3.14153 D163 -3.13921 -0.00000 -0.00002 0.00000 -0.00002 -3.13923 D164 -0.00000 -0.00000 0.00002 0.00000 0.00002 0.00002 D165 -0.00486 0.00000 -0.00004 0.00000 -0.00004 -0.00490 D166 3.13303 -0.00000 0.00029 0.00000 0.00029 3.13332 D167 3.13911 0.00000 -0.00008 0.00000 -0.00008 3.13903 D168 -0.00619 -0.00000 0.00025 0.00000 0.00025 -0.00594 D169 -3.13914 -0.00000 -0.00041 0.00000 -0.00041 -3.13955 D170 0.00613 0.00000 -0.00027 0.00000 -0.00027 0.00586 D171 0.00242 -0.00000 -0.00022 0.00000 -0.00022 0.00220 D172 -3.13549 0.00000 -0.00008 0.00000 -0.00008 -3.13557 D173 -3.13922 0.00000 0.00033 0.00000 0.00033 -3.13889 D174 0.00602 0.00000 0.00031 0.00000 0.00031 0.00633 D175 0.00240 0.00000 0.00014 0.00000 0.00014 0.00254 D176 -3.13554 0.00000 0.00012 0.00000 0.00012 -3.13542 D177 -0.00484 0.00000 0.00013 0.00000 0.00013 -0.00471 D178 3.13914 0.00000 0.00012 0.00000 0.00012 3.13926 D179 3.13306 -0.00000 -0.00000 0.00000 -0.00000 3.13305 D180 -0.00615 -0.00000 -0.00001 0.00000 -0.00001 -0.00616 D181 0.00239 0.00000 0.00004 0.00000 0.00004 0.00243 D182 -3.13920 -0.00000 -0.00001 0.00000 -0.00001 -3.13921 D183 3.14159 0.00000 0.00005 0.00000 0.00005 -3.14155 D184 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 D185 0.00239 -0.00000 -0.00012 0.00000 -0.00012 0.00228 D186 -3.14157 -0.00000 -0.00012 0.00000 -0.00012 3.14150 D187 -3.13920 -0.00000 -0.00007 0.00000 -0.00007 -3.13927 D188 0.00002 -0.00000 -0.00007 0.00000 -0.00007 -0.00005 D189 -0.00483 0.00000 0.00003 0.00000 0.00003 -0.00480 D190 3.13309 0.00000 0.00005 0.00000 0.00005 3.13314 D191 3.13913 0.00000 0.00003 0.00000 0.00003 3.13915 D192 -0.00614 0.00000 0.00005 0.00000 0.00005 -0.00609 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.004147 0.001800 NO RMS Displacement 0.000935 0.001200 YES Predicted change in Energy=-1.066845D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C42H30 Framework group C1[X(C42H30)] Deg. of freedom 210 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.988848 -1.008834 -0.000174 2 6 0 -0.379279 -1.360641 -0.000053 3 6 0 -1.367956 -0.351691 -0.000398 4 6 0 -0.988548 1.008979 -0.000703 5 6 0 0.379555 1.360832 -0.000725 6 6 0 1.368293 0.351896 -0.000454 7 6 0 2.821659 0.725492 -0.000064 8 6 0 3.404360 1.344203 -1.115583 9 6 0 4.755876 1.688780 -1.117380 10 6 0 5.548824 1.425794 0.000725 11 6 0 4.980042 0.813145 1.118418 12 6 0 3.629694 0.464036 1.115907 13 1 0 3.195531 -0.019708 1.986238 14 1 0 5.588292 0.603682 1.994608 15 1 0 6.601504 1.696136 0.001058 16 1 0 5.188423 2.165516 -1.993264 17 1 0 2.791333 1.558895 -1.986269 18 6 0 0.782421 2.806372 -0.000255 19 6 0 0.538149 3.620140 -1.115976 20 6 0 0.915060 4.963002 -1.117719 21 6 0 1.538793 5.518484 0.000519 22 6 0 1.784745 4.719809 1.118422 23 6 0 1.412254 3.375721 1.115920 24 1 0 1.614071 2.757943 1.986345 25 1 0 2.269895 5.142055 1.994712 26 1 0 1.830783 6.565365 0.000805 27 1 0 0.718646 5.575838 -1.993736 28 1 0 0.046119 3.196384 -1.986789 29 6 0 -2.038918 2.080735 -0.000405 30 6 0 -2.217374 2.910638 1.115850 31 6 0 -3.195366 3.905055 1.118435 32 6 0 -4.010106 4.091225 0.000561 33 6 0 -3.840606 3.273491 -1.117773 34 6 0 -2.865712 2.276033 -1.116178 35 1 0 -2.744626 1.638002 -1.986973 36 1 0 -4.469618 3.409677 -1.993759 37 1 0 -4.770983 4.867292 0.000919 38 1 0 -3.318691 4.536169 1.994813 39 1 0 -1.581528 2.776422 1.986295 40 6 0 -2.821314 -0.725366 -0.000353 41 6 0 -3.403691 -1.343497 -1.116334 42 6 0 -4.755123 -1.688405 -1.118511 43 6 0 -5.548247 -1.426335 -0.000315 44 6 0 -4.979738 -0.814315 1.117860 45 6 0 -3.629468 -0.464857 1.115715 46 1 0 -3.195444 0.018327 1.986437 47 1 0 -5.588129 -0.605618 1.994135 48 1 0 -6.600863 -1.696919 -0.000275 49 1 0 -5.187449 -2.164750 -1.994718 50 1 0 -2.790355 -1.557693 -1.986939 51 6 0 -0.782531 -2.806093 0.000403 52 6 0 -1.412324 -3.375390 1.116615 53 6 0 -1.785251 -4.719362 1.118986 54 6 0 -1.539742 -5.517968 0.000939 55 6 0 -0.915995 -4.962540 -1.117309 56 6 0 -0.538686 -3.619788 -1.115457 57 1 0 -0.046689 -3.196065 -1.986302 58 1 0 -0.719902 -5.575317 -1.993442 59 1 0 -1.832077 -6.564751 0.001119 60 1 0 -2.270372 -5.141567 1.995313 61 1 0 -1.613685 -2.757709 1.987211 62 6 0 2.038999 -2.080771 -0.000433 63 6 0 2.865556 -2.275700 -1.116469 64 6 0 3.840309 -3.273284 -1.118723 65 6 0 4.009936 -4.091545 -0.000788 66 6 0 3.195352 -3.905864 1.117278 67 6 0 2.217439 -2.911367 1.115316 68 1 0 1.581715 -2.777561 1.985907 69 1 0 3.318712 -4.537451 1.993309 70 1 0 4.770752 -4.867673 -0.000912 71 1 0 4.469135 -3.409139 -1.994894 72 1 0 2.744351 -1.637276 -1.986958 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0971030 0.0970903 0.0532006 Standard basis: 6-31G(d) (6D, 7F) There are 690 symmetry adapted cartesian basis functions of A symmetry. There are 690 symmetry adapted basis functions of A symmetry. 690 basis functions, 1296 primitive gaussians, 690 cartesian basis functions 141 alpha electrons 141 beta electrons nuclear repulsion energy 4602.1195981200 Hartrees. NAtoms= 72 NActive= 72 NUniq= 72 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 690 RedAO= T EigKep= 1.37D-04 NBF= 690 NBsUse= 690 1.00D-06 EigRej= -1.00D+00 NBFU= 690 Initial guess from the checkpoint file: "/scratch/webmo-5066/610743/Gau-11051.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.909576 -0.000009 -0.000010 0.415537 Ang= -49.11 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1618.55043073 A.U. after 7 cycles NFock= 7 Conv=0.54D-08 -V/T= 2.0099 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000016889 0.000028037 0.000022618 2 6 0.000037164 0.000008427 -0.000001176 3 6 -0.000044192 -0.000005958 -0.000003892 4 6 0.000035934 -0.000015382 -0.000005123 5 6 -0.000038441 -0.000027928 0.000008350 6 6 0.000028428 -0.000007058 0.000030586 7 6 -0.000008859 0.000007864 0.000006733 8 6 -0.000034110 0.000018616 0.000011077 9 6 0.000011649 -0.000019205 0.000001950 10 6 0.000002963 0.000002663 0.000009332 11 6 0.000007161 -0.000005393 -0.000011993 12 6 0.000004853 0.000000090 -0.000015854 13 1 -0.000005518 -0.000002089 0.000003994 14 1 0.000001976 0.000001719 -0.000000096 15 1 -0.000004269 0.000001739 0.000002341 16 1 -0.000000138 -0.000002796 0.000000803 17 1 0.000010828 0.000004532 0.000000053 18 6 -0.000010255 0.000028243 -0.000003805 19 6 -0.000010682 -0.000013060 -0.000018694 20 6 -0.000001973 0.000002651 0.000001653 21 6 0.000003774 -0.000009249 0.000007074 22 6 0.000005381 0.000006499 -0.000002609 23 6 -0.000004121 -0.000000294 -0.000005428 24 1 0.000004299 -0.000001324 0.000003428 25 1 0.000000150 0.000001505 -0.000000053 26 1 -0.000002145 -0.000000076 -0.000000061 27 1 -0.000001609 -0.000002361 0.000000193 28 1 -0.000000524 0.000002775 0.000011371 29 6 -0.000037772 0.000025535 -0.000000246 30 6 0.000022402 -0.000005413 -0.000011030 31 6 0.000000727 0.000012225 0.000004388 32 6 -0.000008468 -0.000004788 -0.000006499 33 6 0.000007146 0.000000485 -0.000003914 34 6 -0.000007846 -0.000004386 0.000012112 35 1 0.000009096 0.000001565 0.000000021 36 1 -0.000000130 -0.000002042 -0.000001704 37 1 -0.000001914 -0.000000279 0.000000178 38 1 -0.000000938 0.000002818 0.000001864 39 1 0.000005348 -0.000014237 0.000001205 40 6 -0.000002383 -0.000007459 -0.000026548 41 6 0.000022017 0.000015795 -0.000008276 42 6 -0.000015670 -0.000014115 0.000001323 43 6 0.000000067 0.000001249 -0.000007457 44 6 -0.000001913 -0.000002886 0.000005106 45 6 0.000000959 -0.000003774 0.000027476 46 1 0.000009188 0.000000549 0.000001310 47 1 -0.000001809 0.000002408 -0.000000362 48 1 0.000002851 0.000000497 -0.000001990 49 1 0.000001366 -0.000002654 0.000000121 50 1 0.000002286 0.000010157 0.000009468 51 6 0.000004840 0.000014189 -0.000037364 52 6 -0.000004331 -0.000002150 0.000001979 53 6 -0.000002919 0.000001749 0.000001429 54 6 -0.000005537 -0.000012580 -0.000002388 55 6 0.000006924 0.000009199 -0.000004468 56 6 0.000003779 -0.000005342 0.000024822 57 1 -0.000000036 -0.000000756 -0.000014095 58 1 0.000001313 -0.000003461 0.000000943 59 1 0.000001132 -0.000001652 0.000000431 60 1 -0.000000623 0.000002776 -0.000000124 61 1 -0.000000121 -0.000000910 0.000000511 62 6 0.000026984 0.000006207 -0.000023377 63 6 0.000015354 -0.000014118 -0.000006404 64 6 -0.000008992 -0.000001691 0.000002190 65 6 0.000007188 0.000000549 0.000009200 66 6 -0.000001156 0.000014109 -0.000003331 67 6 -0.000010774 -0.000004902 0.000001787 68 1 -0.000004988 -0.000016547 0.000003463 69 1 0.000001429 0.000001152 -0.000002427 70 1 0.000002017 -0.000000246 0.000000448 71 1 -0.000000266 -0.000001453 0.000002327 72 1 -0.000006665 0.000001443 -0.000004870 ------------------------------------------------------------------- Cartesian Forces: Max 0.000044192 RMS 0.000011473 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000049205 RMS 0.000007963 Search for a local minimum. Step number 39 out of a maximum of 406 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 19 20 21 22 23 24 25 26 27 29 30 31 32 33 28 34 35 36 37 38 39 DE= -1.69D-05 DEPred=-1.07D-07 R= 1.58D+02 TightC=F SS= 1.41D+00 RLast= 3.23D-03 DXNew= 8.4090D-02 9.6898D-03 Trust test= 1.58D+02 RLast= 3.23D-03 DXMaxT set to 5.00D-02 ITU= 1 -1 1 -1 1 0 1 -1 1 -1 -1 1 1 -1 -1 1 0 1 0 1 ITU= -1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00352 0.00829 0.01210 0.01382 0.01855 Eigenvalues --- 0.02139 0.02216 0.02349 0.02486 0.02564 Eigenvalues --- 0.02624 0.02638 0.02674 0.02687 0.02723 Eigenvalues --- 0.02731 0.02741 0.02752 0.02759 0.02767 Eigenvalues --- 0.02769 0.02779 0.02783 0.02790 0.02794 Eigenvalues --- 0.02802 0.02804 0.02808 0.02815 0.02821 Eigenvalues --- 0.02822 0.02824 0.02834 0.02834 0.02839 Eigenvalues --- 0.02845 0.02854 0.02856 0.02858 0.02860 Eigenvalues --- 0.02861 0.02862 0.02863 0.02864 0.02865 Eigenvalues --- 0.02868 0.02869 0.02870 0.02871 0.02874 Eigenvalues --- 0.02875 0.02878 0.02879 0.02883 0.02886 Eigenvalues --- 0.02888 0.02889 0.02890 0.02899 0.02904 Eigenvalues --- 0.02924 0.02944 0.02961 0.02990 0.03238 Eigenvalues --- 0.03415 0.03850 0.04344 0.05910 0.14689 Eigenvalues --- 0.15559 0.15807 0.15846 0.15905 0.15954 Eigenvalues --- 0.15970 0.15972 0.15988 0.15995 0.15998 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16001 0.16003 Eigenvalues --- 0.16004 0.16006 0.16008 0.16011 0.16024 Eigenvalues --- 0.16031 0.16065 0.16246 0.16364 0.21153 Eigenvalues --- 0.21457 0.21717 0.21847 0.21962 0.21991 Eigenvalues --- 0.21996 0.21997 0.22000 0.22015 0.22023 Eigenvalues --- 0.22067 0.22106 0.22446 0.22656 0.23431 Eigenvalues --- 0.23489 0.23535 0.23576 0.23685 0.23957 Eigenvalues --- 0.24325 0.24623 0.24865 0.25031 0.25274 Eigenvalues --- 0.25630 0.25992 0.27380 0.29322 0.32946 Eigenvalues --- 0.33139 0.33159 0.33172 0.33196 0.33212 Eigenvalues --- 0.33234 0.33245 0.33252 0.33255 0.33261 Eigenvalues --- 0.33265 0.33266 0.33274 0.33276 0.33281 Eigenvalues --- 0.33285 0.33288 0.33289 0.33298 0.33327 Eigenvalues --- 0.33336 0.33339 0.33382 0.33466 0.33511 Eigenvalues --- 0.33595 0.33723 0.34567 0.35112 0.37463 Eigenvalues --- 0.40570 0.41742 0.44826 0.47822 0.48876 Eigenvalues --- 0.49640 0.49681 0.49984 0.50086 0.50100 Eigenvalues --- 0.50212 0.50238 0.50321 0.50362 0.50390 Eigenvalues --- 0.51255 0.51602 0.51711 0.52285 0.53216 Eigenvalues --- 0.53955 0.54110 0.54507 0.54657 0.55274 Eigenvalues --- 0.55317 0.55443 0.55497 0.55760 0.56126 Eigenvalues --- 0.56186 0.56245 0.56317 0.56388 0.56525 Eigenvalues --- 0.56596 0.56673 0.56739 0.56744 0.56764 Eigenvalues --- 0.56853 0.56947 0.56993 0.57195 0.57230 Eigenvalues --- 0.57296 0.57958 0.59169 0.61197 0.65841 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 39 38 37 36 35 34 RFO step: Lambda=-3.23139519D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.75202 -0.05484 0.40680 -0.29869 0.19358 RFO-DIIS coefs: 0.00113 Iteration 1 RMS(Cart)= 0.00077994 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66949 -0.00002 -0.00006 -0.00002 -0.00008 2.66942 R2 2.66951 -0.00004 -0.00007 -0.00002 -0.00008 2.66943 R3 2.83576 -0.00001 -0.00005 -0.00000 -0.00005 2.83571 R4 2.66944 -0.00001 -0.00003 -0.00002 -0.00005 2.66939 R5 2.83581 -0.00002 -0.00006 -0.00001 -0.00006 2.83575 R6 2.66938 0.00001 0.00001 0.00002 0.00004 2.66942 R7 2.83578 0.00000 -0.00004 0.00001 -0.00003 2.83574 R8 2.66947 -0.00001 -0.00005 0.00000 -0.00005 2.66942 R9 2.83581 -0.00001 -0.00007 -0.00000 -0.00008 2.83573 R10 2.66951 -0.00005 -0.00009 -0.00003 -0.00012 2.66938 R11 2.83578 -0.00001 -0.00003 0.00001 -0.00003 2.83575 R12 2.83575 -0.00001 -0.00003 0.00002 -0.00002 2.83573 R13 2.65015 -0.00001 0.00002 -0.00003 -0.00001 2.65014 R14 2.65011 0.00001 0.00004 -0.00004 0.00001 2.65012 R15 2.63570 -0.00000 -0.00000 0.00000 0.00000 2.63570 R16 2.05276 0.00001 0.00002 0.00001 0.00002 2.05278 R17 2.63756 -0.00001 -0.00002 -0.00000 -0.00002 2.63754 R18 2.05411 -0.00000 -0.00000 -0.00000 -0.00000 2.05411 R19 2.63757 -0.00001 -0.00003 0.00001 -0.00002 2.63755 R20 2.05383 -0.00000 -0.00000 -0.00000 -0.00001 2.05382 R21 2.63569 0.00000 0.00001 -0.00000 0.00001 2.63570 R22 2.05412 -0.00000 -0.00000 -0.00000 -0.00001 2.05411 R23 2.05275 0.00001 0.00002 0.00001 0.00003 2.05278 R24 2.65015 -0.00002 -0.00001 -0.00001 -0.00002 2.65013 R25 2.65013 0.00000 0.00000 0.00000 0.00000 2.65014 R26 2.63571 -0.00000 -0.00000 -0.00000 -0.00000 2.63570 R27 2.05275 0.00001 0.00002 0.00001 0.00003 2.05278 R28 2.63754 0.00000 0.00000 -0.00000 0.00000 2.63755 R29 2.05412 -0.00000 -0.00000 -0.00000 -0.00001 2.05411 R30 2.63756 -0.00001 -0.00001 -0.00001 -0.00002 2.63754 R31 2.05383 -0.00000 -0.00000 -0.00000 -0.00000 2.05382 R32 2.63570 0.00000 -0.00000 0.00001 0.00000 2.63570 R33 2.05411 -0.00000 -0.00000 -0.00000 -0.00000 2.05411 R34 2.05279 -0.00000 0.00000 -0.00001 -0.00001 2.05278 R35 2.65007 0.00003 0.00006 0.00002 0.00007 2.65015 R36 2.65012 0.00001 0.00001 0.00001 0.00003 2.65015 R37 2.63570 -0.00000 -0.00000 0.00000 0.00000 2.63571 R38 2.05276 0.00001 0.00002 0.00000 0.00002 2.05278 R39 2.63758 -0.00001 -0.00003 -0.00001 -0.00004 2.63754 R40 2.05412 -0.00000 -0.00000 -0.00000 -0.00001 2.05411 R41 2.63757 -0.00001 -0.00002 -0.00001 -0.00003 2.63754 R42 2.05382 -0.00000 -0.00000 -0.00000 -0.00000 2.05382 R43 2.63570 -0.00000 0.00000 -0.00001 -0.00001 2.63569 R44 2.05412 -0.00000 -0.00000 -0.00000 -0.00001 2.05411 R45 2.05279 -0.00000 -0.00001 -0.00000 -0.00001 2.05279 R46 2.65011 0.00001 0.00004 -0.00001 0.00004 2.65015 R47 2.65006 0.00003 0.00008 -0.00003 0.00005 2.65011 R48 2.63570 -0.00000 -0.00000 -0.00000 -0.00001 2.63570 R49 2.05278 0.00000 0.00000 0.00000 0.00001 2.05278 R50 2.63756 -0.00001 -0.00002 -0.00000 -0.00002 2.63754 R51 2.05412 -0.00000 -0.00000 -0.00000 -0.00000 2.05411 R52 2.63756 -0.00001 -0.00002 0.00001 -0.00002 2.63755 R53 2.05383 -0.00000 -0.00000 -0.00000 -0.00000 2.05382 R54 2.63571 -0.00000 -0.00000 -0.00001 -0.00001 2.63570 R55 2.05412 -0.00000 -0.00000 -0.00000 -0.00001 2.05411 R56 2.05277 0.00000 0.00001 -0.00000 0.00001 2.05278 R57 2.65011 0.00001 0.00003 -0.00001 0.00002 2.65014 R58 2.65014 -0.00001 -0.00001 0.00000 -0.00000 2.65013 R59 2.63570 0.00000 -0.00001 0.00001 0.00000 2.63571 R60 2.05278 0.00000 0.00000 -0.00000 -0.00000 2.05278 R61 2.63756 -0.00001 0.00000 -0.00002 -0.00002 2.63754 R62 2.05411 -0.00000 -0.00000 -0.00000 -0.00000 2.05411 R63 2.63753 0.00001 0.00001 0.00001 0.00002 2.63755 R64 2.05382 -0.00000 -0.00000 0.00000 -0.00000 2.05382 R65 2.63571 -0.00000 0.00000 -0.00001 -0.00001 2.63570 R66 2.05412 -0.00000 -0.00001 -0.00000 -0.00001 2.05411 R67 2.05275 0.00001 0.00002 0.00001 0.00004 2.05278 R68 2.65015 -0.00000 -0.00000 0.00000 -0.00000 2.65015 R69 2.65009 0.00002 0.00005 0.00001 0.00006 2.65015 R70 2.63569 -0.00000 0.00001 -0.00001 -0.00000 2.63569 R71 2.05279 -0.00000 -0.00001 0.00000 -0.00001 2.05279 R72 2.63757 -0.00001 -0.00002 -0.00002 -0.00004 2.63754 R73 2.05412 -0.00000 -0.00000 -0.00000 -0.00001 2.05411 R74 2.63757 -0.00001 -0.00003 -0.00001 -0.00003 2.63754 R75 2.05383 -0.00000 -0.00000 -0.00000 -0.00000 2.05382 R76 2.63570 -0.00000 -0.00000 0.00000 -0.00000 2.63570 R77 2.05412 -0.00000 -0.00000 -0.00000 -0.00000 2.05411 R78 2.05275 0.00001 0.00003 0.00001 0.00003 2.05278 A1 2.09443 -0.00001 -0.00005 -0.00003 -0.00008 2.09435 A2 2.09424 0.00003 0.00012 0.00008 0.00020 2.09444 A3 2.09451 -0.00002 -0.00007 -0.00005 -0.00012 2.09439 A4 2.09435 0.00001 0.00004 0.00002 0.00006 2.09442 A5 2.09455 -0.00004 -0.00009 -0.00009 -0.00018 2.09437 A6 2.09428 0.00003 0.00004 0.00007 0.00012 2.09440 A7 2.09441 -0.00001 -0.00000 0.00000 0.00000 2.09441 A8 2.09439 0.00002 0.00004 -0.00000 0.00004 2.09443 A9 2.09439 -0.00001 -0.00004 -0.00000 -0.00004 2.09435 A10 2.09446 -0.00002 -0.00007 -0.00003 -0.00010 2.09435 A11 2.09434 0.00001 0.00005 0.00003 0.00008 2.09442 A12 2.09439 0.00000 0.00002 0.00001 0.00003 2.09442 A13 2.09436 0.00001 0.00005 0.00001 0.00006 2.09442 A14 2.09432 0.00001 0.00004 0.00001 0.00005 2.09437 A15 2.09451 -0.00002 -0.00009 -0.00003 -0.00011 2.09439 A16 2.09436 0.00001 0.00003 0.00002 0.00005 2.09441 A17 2.09435 -0.00000 0.00002 -0.00001 0.00001 2.09436 A18 2.09448 -0.00001 -0.00006 -0.00001 -0.00006 2.09441 A19 2.10837 -0.00002 -0.00009 -0.00004 -0.00013 2.10824 A20 2.10812 0.00002 0.00011 -0.00002 0.00009 2.10821 A21 2.06670 0.00000 -0.00002 0.00006 0.00003 2.06674 A22 2.10906 -0.00001 -0.00002 -0.00002 -0.00004 2.10902 A23 2.08321 0.00001 0.00007 -0.00002 0.00005 2.08325 A24 2.09092 0.00000 -0.00005 0.00004 -0.00001 2.09091 A25 2.09778 0.00001 0.00003 -0.00002 0.00001 2.09779 A26 2.08862 -0.00000 -0.00001 0.00002 0.00001 2.08863 A27 2.09679 -0.00000 -0.00003 0.00000 -0.00002 2.09676 A28 2.08597 0.00000 0.00001 0.00002 0.00003 2.08600 A29 2.09861 -0.00000 -0.00000 -0.00001 -0.00001 2.09859 A30 2.09861 -0.00000 -0.00001 -0.00001 -0.00002 2.09859 A31 2.09782 -0.00001 -0.00002 -0.00001 -0.00003 2.09780 A32 2.09675 0.00000 0.00001 -0.00001 0.00000 2.09676 A33 2.08860 0.00000 0.00001 0.00002 0.00002 2.08863 A34 2.10902 0.00000 0.00002 -0.00003 -0.00001 2.10901 A35 2.08324 -0.00000 -0.00001 -0.00002 -0.00003 2.08322 A36 2.09091 -0.00000 -0.00001 0.00005 0.00004 2.09095 A37 2.10826 -0.00001 -0.00001 0.00003 0.00002 2.10828 A38 2.10819 0.00001 0.00002 -0.00003 -0.00001 2.10818 A39 2.06673 -0.00000 -0.00001 -0.00000 -0.00001 2.06673 A40 2.10901 0.00000 0.00001 -0.00000 0.00001 2.10902 A41 2.08325 -0.00001 -0.00002 0.00001 -0.00001 2.08324 A42 2.09092 0.00000 0.00001 -0.00001 -0.00000 2.09092 A43 2.09780 0.00000 -0.00001 0.00001 -0.00000 2.09780 A44 2.08862 0.00000 0.00001 0.00000 0.00001 2.08863 A45 2.09677 -0.00000 -0.00000 -0.00001 -0.00001 2.09676 A46 2.08600 -0.00000 -0.00000 -0.00000 -0.00000 2.08600 A47 2.09859 0.00000 0.00000 -0.00000 0.00000 2.09859 A48 2.09860 0.00000 -0.00000 0.00000 -0.00000 2.09860 A49 2.09779 0.00000 0.00001 -0.00000 0.00000 2.09780 A50 2.09677 -0.00000 -0.00000 -0.00001 -0.00001 2.09676 A51 2.08862 0.00000 -0.00000 0.00001 0.00001 2.08863 A52 2.10902 -0.00000 -0.00000 0.00000 0.00000 2.10902 A53 2.08323 0.00000 -0.00000 0.00002 0.00002 2.08326 A54 2.09093 -0.00000 0.00001 -0.00003 -0.00002 2.09091 A55 2.10817 0.00002 0.00011 0.00002 0.00013 2.10830 A56 2.10827 -0.00001 -0.00008 0.00001 -0.00007 2.10819 A57 2.06675 -0.00001 -0.00003 -0.00003 -0.00006 2.06669 A58 2.10905 -0.00001 -0.00002 0.00001 -0.00001 2.10903 A59 2.08315 0.00001 0.00006 0.00005 0.00011 2.08326 A60 2.09099 -0.00001 -0.00005 -0.00005 -0.00010 2.09089 A61 2.09777 0.00001 0.00003 0.00001 0.00003 2.09781 A62 2.08863 -0.00000 -0.00000 -0.00000 -0.00001 2.08863 A63 2.09678 -0.00001 -0.00002 -0.00000 -0.00003 2.09675 A64 2.08598 0.00000 0.00000 -0.00001 -0.00000 2.08598 A65 2.09861 -0.00000 -0.00001 0.00001 -0.00000 2.09860 A66 2.09860 -0.00000 0.00000 -0.00000 0.00000 2.09860 A67 2.09781 0.00000 -0.00001 0.00000 -0.00001 2.09781 A68 2.09674 -0.00000 0.00001 -0.00001 0.00000 2.09675 A69 2.08863 -0.00000 0.00000 0.00000 0.00000 2.08863 A70 2.10900 0.00000 0.00002 0.00002 0.00004 2.10904 A71 2.08321 0.00001 0.00003 0.00001 0.00004 2.08325 A72 2.09098 -0.00001 -0.00005 -0.00003 -0.00008 2.09090 A73 2.10823 -0.00000 0.00001 -0.00003 -0.00002 2.10821 A74 2.10819 0.00001 0.00006 -0.00001 0.00005 2.10824 A75 2.06677 -0.00001 -0.00006 0.00003 -0.00003 2.06674 A76 2.10903 -0.00000 -0.00000 -0.00001 -0.00002 2.10901 A77 2.08314 0.00002 0.00012 -0.00000 0.00011 2.08325 A78 2.09101 -0.00001 -0.00011 0.00001 -0.00010 2.09091 A79 2.09776 0.00001 0.00004 -0.00001 0.00003 2.09779 A80 2.08863 -0.00000 -0.00001 0.00001 -0.00000 2.08863 A81 2.09679 -0.00001 -0.00003 0.00001 -0.00002 2.09676 A82 2.08599 0.00000 -0.00001 0.00002 0.00001 2.08600 A83 2.09860 -0.00000 0.00000 -0.00001 -0.00001 2.09859 A84 2.09859 -0.00000 0.00001 -0.00001 -0.00000 2.09859 A85 2.09781 -0.00000 -0.00001 -0.00001 -0.00002 2.09780 A86 2.09676 0.00000 0.00001 -0.00001 0.00000 2.09676 A87 2.08861 0.00000 0.00000 0.00001 0.00001 2.08863 A88 2.10899 0.00001 0.00004 -0.00002 0.00003 2.10901 A89 2.08323 -0.00000 -0.00000 -0.00001 -0.00001 2.08322 A90 2.09096 -0.00001 -0.00004 0.00003 -0.00001 2.09095 A91 2.10824 0.00000 -0.00001 -0.00002 -0.00003 2.10820 A92 2.10821 0.00000 0.00002 0.00004 0.00006 2.10826 A93 2.06674 -0.00000 -0.00001 -0.00001 -0.00002 2.06672 A94 2.10901 0.00000 0.00000 0.00001 0.00002 2.10902 A95 2.08325 0.00000 -0.00001 0.00002 0.00001 2.08326 A96 2.09092 -0.00000 0.00001 -0.00004 -0.00003 2.09090 A97 2.09780 -0.00000 0.00000 -0.00001 -0.00001 2.09780 A98 2.08860 0.00000 0.00000 0.00002 0.00002 2.08862 A99 2.09678 -0.00000 -0.00001 -0.00001 -0.00002 2.09676 A100 2.08599 -0.00000 -0.00000 0.00000 0.00000 2.08599 A101 2.09861 -0.00000 -0.00001 0.00000 -0.00001 2.09860 A102 2.09858 0.00000 0.00001 -0.00000 0.00001 2.09859 A103 2.09780 0.00000 -0.00000 0.00000 -0.00000 2.09780 A104 2.09677 -0.00000 -0.00000 -0.00001 -0.00002 2.09676 A105 2.08861 0.00000 0.00000 0.00001 0.00002 2.08863 A106 2.10901 0.00000 0.00001 0.00000 0.00001 2.10903 A107 2.08325 -0.00001 -0.00002 0.00001 -0.00001 2.08324 A108 2.09092 0.00000 0.00001 -0.00001 -0.00000 2.09092 A109 2.10817 -0.00000 0.00002 -0.00001 0.00001 2.10819 A110 2.10830 0.00001 -0.00001 0.00002 0.00002 2.10831 A111 2.06671 -0.00000 -0.00001 -0.00001 -0.00003 2.06668 A112 2.10902 0.00000 0.00001 0.00001 0.00002 2.10904 A113 2.08318 0.00001 0.00005 0.00001 0.00006 2.08324 A114 2.09098 -0.00001 -0.00006 -0.00002 -0.00008 2.09090 A115 2.09781 0.00000 -0.00000 0.00000 -0.00000 2.09781 A116 2.08862 -0.00000 -0.00000 0.00000 0.00000 2.08863 A117 2.09675 -0.00000 0.00000 -0.00000 -0.00000 2.09675 A118 2.08598 0.00000 0.00000 -0.00000 0.00000 2.08598 A119 2.09860 -0.00000 -0.00000 0.00000 0.00000 2.09860 A120 2.09861 -0.00000 -0.00000 -0.00000 -0.00000 2.09860 A121 2.09778 0.00001 0.00002 0.00001 0.00003 2.09781 A122 2.09677 -0.00000 -0.00001 -0.00001 -0.00002 2.09675 A123 2.08863 -0.00000 -0.00001 0.00000 -0.00001 2.08863 A124 2.10906 -0.00001 -0.00002 -0.00000 -0.00002 2.10904 A125 2.08315 0.00002 0.00007 0.00005 0.00011 2.08326 A126 2.09097 -0.00001 -0.00005 -0.00004 -0.00009 2.09088 D1 0.00015 -0.00000 0.00004 -0.00005 -0.00002 0.00013 D2 -3.14147 -0.00000 0.00011 0.00001 0.00012 -3.14135 D3 -3.14111 -0.00000 -0.00022 -0.00012 -0.00033 -3.14144 D4 0.00045 -0.00000 -0.00014 -0.00005 -0.00019 0.00026 D5 -0.00009 -0.00000 -0.00012 0.00013 0.00001 -0.00008 D6 3.14119 0.00001 0.00013 0.00017 0.00030 3.14150 D7 3.14117 -0.00000 0.00013 0.00019 0.00032 3.14149 D8 -0.00073 0.00001 0.00038 0.00024 0.00062 -0.00011 D9 1.95720 0.00000 -0.00016 0.00008 -0.00008 1.95713 D10 -1.18455 0.00001 0.00007 -0.00003 0.00003 -1.18452 D11 -1.18406 0.00001 -0.00041 0.00002 -0.00039 -1.18445 D12 1.95737 0.00001 -0.00019 -0.00009 -0.00028 1.95709 D13 -0.00013 0.00001 0.00013 -0.00004 0.00009 -0.00004 D14 3.14153 -0.00000 -0.00004 -0.00001 -0.00005 3.14148 D15 3.14149 0.00001 0.00005 -0.00011 -0.00005 3.14144 D16 -0.00003 -0.00000 -0.00011 -0.00008 -0.00019 -0.00023 D17 1.95681 -0.00000 -0.00016 -0.00023 -0.00039 1.95642 D18 -1.18489 -0.00000 -0.00005 -0.00022 -0.00027 -1.18516 D19 -1.18481 -0.00000 -0.00009 -0.00017 -0.00025 -1.18506 D20 1.95667 -0.00000 0.00002 -0.00015 -0.00013 1.95654 D21 0.00005 -0.00000 -0.00021 0.00006 -0.00015 -0.00010 D22 -3.14108 -0.00002 -0.00068 0.00005 -0.00063 3.14147 D23 3.14158 0.00000 -0.00004 0.00003 -0.00001 3.14157 D24 0.00044 -0.00001 -0.00051 0.00002 -0.00049 -0.00005 D25 -1.18501 -0.00000 -0.00019 0.00004 -0.00015 -1.18516 D26 1.95649 0.00000 -0.00011 0.00006 -0.00005 1.95645 D27 1.95665 -0.00001 -0.00036 0.00007 -0.00029 1.95636 D28 -1.18503 -0.00001 -0.00028 0.00009 -0.00019 -1.18522 D29 0.00001 -0.00000 0.00012 0.00002 0.00014 0.00015 D30 -3.14098 -0.00001 -0.00021 -0.00008 -0.00029 -3.14127 D31 3.14114 0.00001 0.00059 0.00003 0.00062 -3.14142 D32 0.00015 0.00000 0.00026 -0.00006 0.00020 0.00035 D33 1.95632 0.00002 0.00036 0.00022 0.00057 1.95690 D34 -1.18493 0.00001 0.00002 0.00025 0.00027 -1.18466 D35 -1.18481 0.00000 -0.00012 0.00020 0.00009 -1.18472 D36 1.95713 -0.00000 -0.00045 0.00023 -0.00022 1.95691 D37 0.00001 0.00000 0.00005 -0.00011 -0.00007 -0.00006 D38 -3.14127 -0.00001 -0.00021 -0.00016 -0.00036 3.14155 D39 3.14100 0.00002 0.00037 -0.00002 0.00036 3.14136 D40 -0.00028 0.00000 0.00012 -0.00006 0.00006 -0.00022 D41 -1.18479 0.00001 -0.00060 0.00014 -0.00046 -1.18525 D42 1.95687 0.00000 -0.00075 0.00020 -0.00055 1.95632 D43 1.95740 -0.00001 -0.00093 0.00004 -0.00089 1.95652 D44 -1.18412 -0.00001 -0.00108 0.00010 -0.00098 -1.18510 D45 1.95775 -0.00001 -0.00114 0.00002 -0.00112 1.95663 D46 -1.18368 -0.00002 -0.00128 -0.00002 -0.00131 -1.18499 D47 -1.18415 0.00000 -0.00089 0.00006 -0.00083 -1.18497 D48 1.95760 -0.00000 -0.00103 0.00002 -0.00101 1.95659 D49 -3.13879 -0.00001 -0.00039 -0.00003 -0.00043 -3.13921 D50 0.00605 -0.00000 -0.00007 0.00002 -0.00005 0.00600 D51 0.00265 -0.00001 -0.00025 0.00000 -0.00025 0.00241 D52 -3.13569 0.00000 0.00007 0.00006 0.00013 -3.13556 D53 -3.13942 0.00001 0.00028 0.00007 0.00035 -3.13907 D54 0.00580 0.00001 0.00023 0.00011 0.00034 0.00614 D55 0.00232 0.00000 0.00014 0.00003 0.00017 0.00249 D56 -3.13564 0.00000 0.00009 0.00007 0.00016 -3.13548 D57 -0.00510 0.00001 0.00023 -0.00002 0.00021 -0.00489 D58 3.13902 0.00000 0.00012 0.00004 0.00016 3.13918 D59 3.13323 -0.00000 -0.00009 -0.00008 -0.00017 3.13306 D60 -0.00583 -0.00001 -0.00020 -0.00002 -0.00022 -0.00606 D61 0.00252 -0.00000 -0.00009 0.00000 -0.00009 0.00243 D62 -3.13903 -0.00000 -0.00014 0.00002 -0.00012 -3.13915 D63 3.14158 -0.00000 0.00002 -0.00006 -0.00004 3.14154 D64 0.00002 -0.00000 -0.00003 -0.00004 -0.00006 -0.00004 D65 0.00242 0.00000 -0.00002 0.00004 0.00002 0.00244 D66 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0.00020 -0.00011 0.00009 0.00600 D103 0.00239 0.00000 0.00003 -0.00001 0.00002 0.00241 D104 -3.13536 -0.00000 -0.00013 -0.00008 -0.00021 -3.13556 D105 -0.00467 -0.00000 -0.00008 -0.00006 -0.00014 -0.00481 D106 3.13925 -0.00000 -0.00007 -0.00006 -0.00013 3.13912 D107 3.13316 -0.00000 -0.00001 0.00005 0.00003 3.13319 D108 -0.00611 -0.00000 -0.00001 0.00006 0.00005 -0.00606 D109 0.00234 0.00000 0.00002 0.00002 0.00005 0.00239 D110 -3.13926 0.00000 0.00003 0.00002 0.00005 -3.13921 D111 -3.14159 -0.00000 0.00002 0.00002 0.00003 -3.14155 D112 -0.00000 0.00000 0.00002 0.00002 0.00004 0.00004 D113 0.00230 0.00000 0.00006 0.00002 0.00008 0.00238 D114 3.14154 0.00000 0.00006 0.00001 0.00007 -3.14158 D115 -3.13929 0.00000 0.00006 0.00002 0.00008 -3.13921 D116 -0.00005 0.00000 0.00005 0.00002 0.00007 0.00002 D117 -0.00470 -0.00000 -0.00009 -0.00002 -0.00012 -0.00482 D118 3.13303 0.00000 0.00007 0.00004 0.00011 3.13314 D119 3.13924 -0.00000 -0.00009 -0.00002 -0.00011 3.13913 D120 -0.00622 0.00000 0.00008 0.00004 0.00012 -0.00610 D121 -3.13898 -0.00001 -0.00021 0.00003 -0.00018 -3.13916 D122 0.00616 -0.00000 -0.00014 0.00006 -0.00008 0.00608 D123 0.00270 -0.00001 -0.00029 0.00001 -0.00028 0.00242 D124 -3.13535 -0.00000 -0.00023 0.00005 -0.00018 -3.13553 D125 -3.13922 0.00000 0.00009 0.00001 0.00010 -3.13912 D126 0.00590 0.00001 0.00010 0.00008 0.00018 0.00609 D127 0.00229 0.00001 0.00017 0.00002 0.00020 0.00249 D128 -3.13578 0.00001 0.00019 0.00009 0.00028 -3.13549 D129 -0.00511 0.00001 0.00024 -0.00002 0.00022 -0.00490 D130 3.13909 0.00000 0.00007 0.00001 0.00008 3.13917 D131 3.13292 0.00000 0.00017 -0.00006 0.00012 3.13304 D132 -0.00606 -0.00000 0.00001 -0.00003 -0.00002 -0.00608 D133 0.00248 -0.00000 -0.00006 -0.00001 -0.00006 0.00242 D134 -3.13905 -0.00000 -0.00012 0.00002 -0.00010 -3.13915 D135 3.14145 0.00000 0.00011 -0.00003 0.00008 3.14153 D136 -0.00008 0.00000 0.00005 -0.00001 0.00004 -0.00004 D137 0.00247 -0.00000 -0.00006 0.00004 -0.00002 0.00245 D138 -3.14154 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D156 -0.00609 0.00000 0.00001 0.00003 0.00004 -0.00605 D157 0.00253 -0.00000 -0.00008 -0.00006 -0.00013 0.00239 D158 -3.13915 -0.00000 0.00001 -0.00007 -0.00006 -3.13921 D159 -3.14156 -0.00000 -0.00004 -0.00003 -0.00007 3.14156 D160 -0.00005 0.00000 0.00004 -0.00004 0.00000 -0.00004 D161 0.00228 0.00000 0.00010 0.00003 0.00013 0.00241 D162 3.14153 -0.00000 0.00006 -0.00000 0.00006 3.14159 D163 -3.13923 0.00000 0.00002 0.00004 0.00005 -3.13917 D164 0.00002 -0.00000 -0.00002 0.00001 -0.00001 0.00001 D165 -0.00490 -0.00000 -0.00000 0.00001 0.00001 -0.00489 D166 3.13332 -0.00001 -0.00028 0.00005 -0.00023 3.13309 D167 3.13903 0.00000 0.00004 0.00004 0.00008 3.13910 D168 -0.00594 -0.00000 -0.00024 0.00008 -0.00016 -0.00610 D169 -3.13955 0.00001 0.00042 -0.00011 0.00032 -3.13923 D170 0.00586 0.00000 0.00028 -0.00017 0.00011 0.00597 D171 0.00220 0.00001 0.00020 0.00001 0.00021 0.00242 D172 -3.13557 0.00000 0.00006 -0.00005 0.00001 -3.13557 D173 -3.13889 -0.00001 -0.00037 0.00012 -0.00025 -3.13915 D174 0.00633 -0.00001 -0.00033 0.00001 -0.00032 0.00601 D175 0.00254 -0.00000 -0.00015 0.00001 -0.00014 0.00239 D176 -3.13542 -0.00000 -0.00011 -0.00010 -0.00021 -3.13563 D177 -0.00471 -0.00000 -0.00011 -0.00001 -0.00012 -0.00483 D178 3.13926 -0.00000 -0.00013 -0.00001 -0.00014 3.13912 D179 3.13305 0.00000 0.00003 0.00005 0.00009 3.13314 D180 -0.00616 0.00000 0.00001 0.00005 0.00006 -0.00610 D181 0.00243 -0.00000 -0.00004 -0.00001 -0.00005 0.00238 D182 -3.13921 0.00000 0.00000 0.00000 0.00000 -3.13921 D183 -3.14155 -0.00000 -0.00002 -0.00000 -0.00002 -3.14157 D184 -0.00001 0.00000 0.00002 0.00001 0.00003 0.00002 D185 0.00228 0.00000 0.00009 0.00002 0.00011 0.00239 D186 3.14150 0.00000 0.00011 0.00003 0.00014 -3.14155 D187 -3.13927 0.00000 0.00005 0.00001 0.00006 -3.13920 D188 -0.00005 0.00000 0.00007 0.00001 0.00009 0.00004 D189 -0.00480 0.00000 0.00001 -0.00002 -0.00002 -0.00482 D190 3.13314 -0.00000 -0.00003 0.00008 0.00005 3.13319 D191 3.13915 0.00000 -0.00002 -0.00002 -0.00004 3.13911 D192 -0.00609 -0.00000 -0.00006 0.00008 0.00003 -0.00606 Item Value Threshold Converged? Maximum Force 0.000049 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.003987 0.001800 NO RMS Displacement 0.000780 0.001200 YES Predicted change in Energy=-6.654922D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C42H30 Framework group C1[X(C42H30)] Deg. of freedom 210 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.983435 -1.014084 -0.000121 2 6 0 -0.386478 -1.358704 0.000002 3 6 0 -1.369898 -0.344667 -0.000016 4 6 0 -0.983446 1.014038 -0.000104 5 6 0 0.386469 1.358658 -0.000054 6 6 0 1.369887 0.344626 -0.000097 7 6 0 2.825148 0.710728 -0.000103 8 6 0 3.410780 1.325570 -1.116219 9 6 0 4.763928 1.663681 -1.118303 10 6 0 5.555642 1.397765 -0.000032 11 6 0 4.983992 0.788795 1.118198 12 6 0 3.631970 0.446215 1.116030 13 1 0 3.195482 -0.034756 1.986754 14 1 0 5.591283 0.577116 1.994517 15 1 0 6.609621 1.662982 0.000009 16 1 0 5.198751 2.137634 -1.994569 17 1 0 2.798730 1.542678 -1.987010 18 6 0 0.797029 2.802017 0.000275 19 6 0 0.557702 3.616814 -1.115752 20 6 0 0.941544 4.957710 -1.117515 21 6 0 1.567454 5.510175 0.001002 22 6 0 1.808676 4.710429 1.119157 23 6 0 1.429201 3.368293 1.116695 24 1 0 1.627176 2.749701 1.987419 25 1 0 2.295490 5.130327 1.995650 26 1 0 1.864838 6.555534 0.001281 27 1 0 0.748813 5.571400 -1.993747 28 1 0 0.063859 3.195479 -1.986736 29 6 0 -2.028143 2.091268 -0.000283 30 6 0 -2.202454 2.922628 1.115591 31 6 0 -3.175113 3.922264 1.117465 32 6 0 -3.988434 4.112436 -0.000744 33 6 0 -3.822964 3.293411 -1.118719 34 6 0 -2.853539 2.290647 -1.116387 35 1 0 -2.735587 1.651774 -1.986989 36 1 0 -4.450876 3.432725 -1.994998 37 1 0 -4.745103 4.892604 -0.000925 38 1 0 -3.295374 4.554337 1.993574 39 1 0 -1.567729 2.785373 1.986395 40 6 0 -2.825170 -0.710747 -0.000037 41 6 0 -3.410825 -1.325346 -1.116277 42 6 0 -4.763988 -1.663390 -1.118435 43 6 0 -5.555694 -1.397657 -0.000114 44 6 0 -4.984018 -0.788947 1.118243 45 6 0 -3.631978 -0.446427 1.116144 46 1 0 -3.195473 0.034345 1.986969 47 1 0 -5.591299 -0.577420 1.994605 48 1 0 -6.609687 -1.662820 -0.000130 49 1 0 -5.198829 -2.137146 -1.994798 50 1 0 -2.798772 -1.542331 -1.987097 51 6 0 -0.797034 -2.802063 0.000293 52 6 0 -1.429249 -3.368384 1.116666 53 6 0 -1.808733 -4.710520 1.119062 54 6 0 -1.567478 -5.510223 0.000887 55 6 0 -0.941521 -4.957717 -1.117585 56 6 0 -0.557670 -3.616827 -1.115755 57 1 0 -0.063794 -3.195464 -1.986707 58 1 0 -0.748757 -5.571373 -1.993834 59 1 0 -1.864871 -6.555580 0.001110 60 1 0 -2.295580 -5.130447 1.995523 61 1 0 -1.627240 -2.749837 1.987419 62 6 0 2.028151 -2.091280 -0.000298 63 6 0 2.853678 -2.290513 -1.116335 64 6 0 3.823140 -3.293240 -1.118668 65 6 0 3.988528 -4.112371 -0.000760 66 6 0 3.175081 -3.922346 1.117383 67 6 0 2.202380 -2.922752 1.115507 68 1 0 1.567558 -2.785616 1.986260 69 1 0 3.295278 -4.554501 1.993442 70 1 0 4.745228 -4.892509 -0.000941 71 1 0 4.451146 -3.432438 -1.994898 72 1 0 2.735786 -1.651558 -1.986886 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0970984 0.0970956 0.0532024 Standard basis: 6-31G(d) (6D, 7F) There are 690 symmetry adapted cartesian basis functions of A symmetry. There are 690 symmetry adapted basis functions of A symmetry. 690 basis functions, 1296 primitive gaussians, 690 cartesian basis functions 141 alpha electrons 141 beta electrons nuclear repulsion energy 4602.1217793101 Hartrees. NAtoms= 72 NActive= 72 NUniq= 72 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 690 RedAO= T EigKep= 1.37D-04 NBF= 690 NBsUse= 690 1.00D-06 EigRej= -1.00D+00 NBFU= 690 Initial guess from the checkpoint file: "/scratch/webmo-5066/610743/Gau-11051.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999997 0.000013 0.000004 0.002584 Ang= 0.30 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1618.55043025 A.U. after 7 cycles NFock= 7 Conv=0.70D-08 -V/T= 2.0099 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005954 -0.000008679 -0.000008127 2 6 -0.000001085 0.000000355 0.000007720 3 6 -0.000006535 0.000000478 -0.000003890 4 6 -0.000001612 -0.000005045 0.000007362 5 6 0.000000937 -0.000002693 -0.000005157 6 6 0.000005868 -0.000001022 0.000005233 7 6 -0.000003134 0.000002291 -0.000001475 8 6 -0.000004110 0.000001740 -0.000000338 9 6 0.000002284 -0.000004018 0.000001098 10 6 0.000002270 -0.000002323 -0.000001174 11 6 -0.000000917 -0.000000479 -0.000001870 12 6 0.000004695 0.000001405 -0.000002019 13 1 0.000000150 0.000000256 -0.000002304 14 1 -0.000000286 0.000000404 0.000000107 15 1 -0.000000507 0.000000012 -0.000000064 16 1 -0.000000742 -0.000000171 0.000000447 17 1 0.000000906 -0.000001021 0.000000632 18 6 0.000006813 0.000004487 -0.000005691 19 6 -0.000003960 -0.000000460 0.000001347 20 6 -0.000000476 -0.000000511 -0.000000420 21 6 0.000000873 0.000001330 -0.000001252 22 6 0.000003704 0.000000231 0.000001802 23 6 0.000001806 0.000002214 -0.000000762 24 1 -0.000003690 -0.000000805 0.000000790 25 1 -0.000000762 -0.000000075 -0.000000261 26 1 -0.000000474 0.000000205 -0.000000523 27 1 -0.000000175 0.000000171 0.000001358 28 1 -0.000000925 -0.000005388 0.000002777 29 6 0.000003489 0.000001874 0.000001368 30 6 0.000001818 0.000001783 0.000005070 31 6 -0.000002809 0.000000915 -0.000001772 32 6 0.000001923 0.000000216 0.000000297 33 6 0.000002481 0.000001021 0.000000030 34 6 -0.000006020 -0.000000281 -0.000000651 35 1 -0.000000110 -0.000001166 0.000000545 36 1 -0.000001392 0.000000052 0.000000443 37 1 0.000000075 -0.000000213 0.000000463 38 1 -0.000000393 0.000000114 -0.000000940 39 1 -0.000000727 0.000001257 -0.000002915 40 6 0.000002071 0.000006806 -0.000002541 41 6 0.000002258 -0.000000648 -0.000000858 42 6 -0.000002954 -0.000003975 0.000001414 43 6 -0.000002926 -0.000001117 0.000001732 44 6 0.000001084 0.000000283 0.000000863 45 6 -0.000002722 0.000000778 0.000002016 46 1 0.000000697 0.000000092 0.000001015 47 1 0.000000403 0.000000359 -0.000000179 48 1 0.000000414 0.000000056 0.000000018 49 1 0.000000514 -0.000000411 -0.000000065 50 1 0.000000137 -0.000000579 -0.000000261 51 6 -0.000006709 0.000007601 0.000006619 52 6 -0.000001797 0.000002139 0.000000067 53 6 -0.000002319 -0.000000708 -0.000002589 54 6 -0.000000756 0.000003122 0.000000021 55 6 -0.000001339 -0.000001042 0.000001850 56 6 0.000006745 -0.000001840 -0.000001243 57 1 0.000000629 -0.000005755 -0.000001594 58 1 0.000000208 -0.000000227 -0.000001227 59 1 0.000000522 0.000000122 0.000000409 60 1 0.000000670 -0.000000045 0.000000323 61 1 0.000004510 -0.000000991 -0.000000422 62 6 -0.000009952 0.000004587 -0.000003068 63 6 0.000005542 -0.000000443 0.000003386 64 6 -0.000002137 0.000001721 -0.000000675 65 6 -0.000001905 0.000000182 -0.000000198 66 6 0.000002188 0.000001083 0.000001172 67 6 -0.000000156 0.000000046 -0.000004675 68 1 0.000000929 0.000002106 0.000002162 69 1 0.000000430 0.000000482 0.000000907 70 1 -0.000000070 -0.000000275 -0.000000550 71 1 0.000001152 -0.000000298 -0.000000524 72 1 -0.000000562 -0.000001671 -0.000000593 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009952 RMS 0.000002688 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010464 RMS 0.000002568 Search for a local minimum. Step number 40 out of a maximum of 406 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 19 20 21 22 23 24 25 26 27 29 30 31 32 33 28 34 35 36 37 38 39 40 DE= 4.72D-07 DEPred=-6.65D-08 R=-7.09D+00 Trust test=-7.09D+00 RLast= 3.67D-03 DXMaxT set to 5.00D-02 ITU= -1 1 -1 1 -1 1 0 1 -1 1 -1 -1 1 1 -1 -1 1 0 1 0 ITU= 1 -1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00076 0.00676 0.01067 0.01564 0.01989 Eigenvalues --- 0.02002 0.02086 0.02248 0.02455 0.02533 Eigenvalues --- 0.02617 0.02648 0.02660 0.02684 0.02715 Eigenvalues --- 0.02733 0.02738 0.02742 0.02753 0.02759 Eigenvalues --- 0.02763 0.02772 0.02782 0.02788 0.02793 Eigenvalues --- 0.02800 0.02804 0.02805 0.02811 0.02817 Eigenvalues --- 0.02821 0.02829 0.02832 0.02836 0.02841 Eigenvalues --- 0.02847 0.02851 0.02858 0.02859 0.02859 Eigenvalues --- 0.02862 0.02863 0.02863 0.02866 0.02866 Eigenvalues --- 0.02868 0.02869 0.02871 0.02873 0.02874 Eigenvalues --- 0.02878 0.02879 0.02882 0.02884 0.02886 Eigenvalues --- 0.02888 0.02889 0.02897 0.02900 0.02907 Eigenvalues --- 0.02921 0.02957 0.02988 0.03041 0.03203 Eigenvalues --- 0.03324 0.04299 0.04504 0.07822 0.14942 Eigenvalues --- 0.15682 0.15748 0.15814 0.15870 0.15946 Eigenvalues --- 0.15966 0.15978 0.15985 0.15989 0.15996 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16002 0.16004 Eigenvalues --- 0.16004 0.16006 0.16007 0.16019 0.16026 Eigenvalues --- 0.16034 0.16063 0.16317 0.16550 0.21436 Eigenvalues --- 0.21570 0.21750 0.21932 0.21971 0.21992 Eigenvalues --- 0.21995 0.21999 0.22003 0.22014 0.22033 Eigenvalues --- 0.22076 0.22126 0.22660 0.22976 0.23347 Eigenvalues --- 0.23480 0.23512 0.23661 0.23765 0.24354 Eigenvalues --- 0.24581 0.24777 0.24948 0.25012 0.25196 Eigenvalues --- 0.25280 0.26192 0.26790 0.32531 0.33093 Eigenvalues --- 0.33136 0.33161 0.33182 0.33207 0.33218 Eigenvalues --- 0.33227 0.33248 0.33254 0.33261 0.33263 Eigenvalues --- 0.33266 0.33271 0.33274 0.33275 0.33281 Eigenvalues --- 0.33286 0.33288 0.33297 0.33327 0.33333 Eigenvalues --- 0.33338 0.33390 0.33403 0.33462 0.33573 Eigenvalues --- 0.33631 0.34133 0.34867 0.35486 0.40815 Eigenvalues --- 0.41262 0.42052 0.44821 0.47861 0.48737 Eigenvalues --- 0.49601 0.49954 0.49979 0.50048 0.50165 Eigenvalues --- 0.50194 0.50214 0.50304 0.50374 0.50807 Eigenvalues --- 0.51338 0.51620 0.51772 0.52672 0.53564 Eigenvalues --- 0.54086 0.54205 0.54440 0.55130 0.55240 Eigenvalues --- 0.55423 0.55488 0.55570 0.55874 0.56132 Eigenvalues --- 0.56227 0.56313 0.56374 0.56466 0.56531 Eigenvalues --- 0.56583 0.56675 0.56724 0.56749 0.56795 Eigenvalues --- 0.56871 0.56951 0.57154 0.57188 0.57262 Eigenvalues --- 0.57407 0.58583 0.59589 0.60760 0.77918 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 40 39 38 37 36 35 34 RFO step: Lambda=-9.56369448D-08. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 7 EnCoef did 32 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.00468 0.76577 0.00000 0.00000 0.00000 En-DIIS coefs: 0.00000 0.22955 Iteration 1 RMS(Cart)= 0.05415229 RMS(Int)= 0.00040506 Iteration 2 RMS(Cart)= 0.00085442 RMS(Int)= 0.00000694 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000693 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66942 0.00001 -0.00174 0.00356 0.00182 2.67123 R2 2.66943 0.00000 0.00068 -0.00117 -0.00049 2.66893 R3 2.83571 0.00001 -0.00194 0.00319 0.00125 2.83697 R4 2.66939 -0.00001 -0.00105 0.00344 0.00239 2.67178 R5 2.83575 0.00000 0.00104 -0.00259 -0.00155 2.83420 R6 2.66942 0.00000 -0.00133 0.00212 0.00080 2.67022 R7 2.83574 0.00000 0.00105 -0.00190 -0.00084 2.83490 R8 2.66942 0.00001 -0.00070 0.00032 -0.00037 2.66905 R9 2.83573 -0.00000 -0.00099 0.00116 0.00017 2.83590 R10 2.66938 0.00000 0.00014 0.00140 0.00154 2.67092 R11 2.83575 0.00000 0.00076 -0.00224 -0.00148 2.83427 R12 2.83573 0.00001 0.00139 -0.00228 -0.00089 2.83484 R13 2.65014 -0.00000 0.00153 -0.00115 0.00038 2.65052 R14 2.65012 0.00000 0.00136 0.00044 0.00180 2.65192 R15 2.63570 0.00000 -0.00015 -0.00022 -0.00037 2.63533 R16 2.05278 -0.00000 -0.00127 0.00163 0.00036 2.05315 R17 2.63754 -0.00000 -0.00088 0.00124 0.00036 2.63790 R18 2.05411 -0.00000 0.00030 -0.00051 -0.00021 2.05390 R19 2.63755 -0.00000 -0.00065 0.00012 -0.00053 2.63702 R20 2.05382 0.00000 0.00025 -0.00040 -0.00015 2.05367 R21 2.63570 0.00000 0.00046 -0.00021 0.00025 2.63595 R22 2.05411 -0.00000 0.00019 -0.00027 -0.00008 2.05403 R23 2.05278 -0.00000 -0.00007 0.00050 0.00044 2.05322 R24 2.65013 -0.00001 0.00082 -0.00179 -0.00097 2.64916 R25 2.65014 -0.00000 0.00046 -0.00026 0.00020 2.65034 R26 2.63570 -0.00000 0.00050 -0.00120 -0.00070 2.63501 R27 2.05278 -0.00000 0.00014 0.00014 0.00028 2.05306 R28 2.63755 0.00000 -0.00034 0.00089 0.00055 2.63810 R29 2.05411 -0.00000 0.00026 -0.00031 -0.00005 2.05406 R30 2.63754 0.00000 -0.00036 0.00100 0.00064 2.63818 R31 2.05382 -0.00000 0.00020 -0.00036 -0.00016 2.05367 R32 2.63570 0.00000 -0.00017 0.00040 0.00023 2.63593 R33 2.05411 0.00000 0.00020 -0.00019 0.00001 2.05412 R34 2.05278 0.00000 -0.00078 0.00179 0.00101 2.05378 R35 2.65015 -0.00000 -0.00004 0.00031 0.00028 2.65042 R36 2.65015 -0.00000 0.00025 -0.00079 -0.00055 2.64960 R37 2.63571 -0.00000 0.00023 -0.00072 -0.00049 2.63522 R38 2.05278 0.00000 -0.00027 0.00079 0.00052 2.05330 R39 2.63754 0.00000 -0.00050 0.00073 0.00022 2.63776 R40 2.05411 -0.00000 0.00025 -0.00038 -0.00013 2.05398 R41 2.63754 0.00000 -0.00024 0.00067 0.00043 2.63797 R42 2.05382 0.00000 0.00020 -0.00021 -0.00001 2.05381 R43 2.63569 0.00000 0.00047 -0.00036 0.00011 2.63580 R44 2.05411 -0.00000 0.00024 -0.00043 -0.00019 2.05392 R45 2.05279 -0.00000 -0.00030 0.00038 0.00008 2.05287 R46 2.65015 -0.00000 0.00109 -0.00059 0.00050 2.65064 R47 2.65011 0.00000 0.00115 0.00171 0.00285 2.65296 R48 2.63570 0.00000 -0.00022 0.00028 0.00006 2.63576 R49 2.05278 -0.00000 -0.00083 0.00109 0.00026 2.05304 R50 2.63754 -0.00000 -0.00089 0.00098 0.00009 2.63764 R51 2.05411 -0.00000 0.00025 -0.00043 -0.00018 2.05393 R52 2.63755 -0.00000 -0.00072 0.00036 -0.00037 2.63718 R53 2.05382 0.00000 0.00023 -0.00036 -0.00013 2.05369 R54 2.63570 0.00000 0.00060 -0.00074 -0.00014 2.63556 R55 2.05411 -0.00000 0.00021 -0.00030 -0.00009 2.05403 R56 2.05278 -0.00000 -0.00001 0.00064 0.00062 2.05340 R57 2.65014 -0.00000 0.00031 0.00054 0.00085 2.65099 R58 2.65013 -0.00001 0.00139 -0.00227 -0.00088 2.64926 R59 2.63571 0.00000 0.00006 -0.00052 -0.00046 2.63524 R60 2.05278 0.00000 -0.00085 0.00160 0.00076 2.05354 R61 2.63754 0.00000 -0.00064 0.00163 0.00098 2.63852 R62 2.05411 0.00000 0.00018 -0.00014 0.00004 2.05414 R63 2.63755 -0.00000 -0.00026 0.00047 0.00021 2.63776 R64 2.05382 -0.00000 0.00023 -0.00039 -0.00016 2.05366 R65 2.63570 0.00000 0.00034 -0.00056 -0.00021 2.63548 R66 2.05411 -0.00000 0.00031 -0.00037 -0.00007 2.05404 R67 2.05278 -0.00000 -0.00028 0.00044 0.00016 2.05294 R68 2.65015 -0.00000 0.00004 -0.00074 -0.00069 2.64946 R69 2.65015 -0.00000 0.00003 0.00039 0.00041 2.65056 R70 2.63569 0.00000 0.00042 -0.00023 0.00019 2.63588 R71 2.05279 -0.00000 -0.00029 0.00020 -0.00009 2.05270 R72 2.63754 0.00000 -0.00035 0.00090 0.00055 2.63809 R73 2.05411 -0.00000 0.00023 -0.00044 -0.00021 2.05391 R74 2.63754 0.00000 -0.00030 0.00054 0.00023 2.63777 R75 2.05382 0.00000 0.00020 -0.00021 -0.00001 2.05381 R76 2.63570 -0.00000 0.00007 -0.00057 -0.00050 2.63520 R77 2.05411 -0.00000 0.00027 -0.00043 -0.00016 2.05395 R78 2.05278 0.00000 -0.00035 0.00089 0.00054 2.05333 A1 2.09435 -0.00000 0.00022 0.00017 0.00036 2.09471 A2 2.09444 -0.00001 -0.00153 0.00194 0.00041 2.09485 A3 2.09439 0.00001 0.00131 -0.00211 -0.00081 2.09358 A4 2.09442 0.00000 0.00091 -0.00248 -0.00159 2.09283 A5 2.09437 0.00001 -0.00054 0.00347 0.00294 2.09731 A6 2.09440 -0.00001 -0.00037 -0.00099 -0.00135 2.09305 A7 2.09441 0.00000 -0.00067 0.00119 0.00050 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-3.13915 -0.00000 0.00098 -0.01103 -0.01006 3.13397 D174 0.00601 -0.00000 -0.00037 -0.00360 -0.00398 0.00203 D175 0.00239 -0.00000 0.00041 -0.00044 -0.00003 0.00237 D176 -3.13563 0.00000 -0.00093 0.00699 0.00606 -3.12957 D177 -0.00483 0.00000 0.00007 -0.00254 -0.00247 -0.00729 D178 3.13912 0.00000 0.00014 0.00015 0.00030 3.13942 D179 3.13314 0.00000 0.00037 -0.00623 -0.00586 3.12728 D180 -0.00610 0.00000 0.00044 -0.00354 -0.00310 -0.00920 D181 0.00238 -0.00000 0.00039 -0.00015 0.00024 0.00262 D182 -3.13921 -0.00000 0.00009 0.00059 0.00067 -3.13853 D183 -3.14157 -0.00000 0.00032 -0.00286 -0.00254 3.13908 D184 0.00002 -0.00000 0.00001 -0.00212 -0.00210 -0.00208 D185 0.00239 -0.00000 -0.00045 0.00250 0.00206 0.00445 D186 -3.14155 -0.00000 -0.00001 -0.00084 -0.00085 3.14079 D187 -3.13920 -0.00000 -0.00014 0.00176 0.00162 -3.13758 D188 0.00004 -0.00000 0.00029 -0.00157 -0.00128 -0.00124 D189 -0.00482 0.00000 0.00004 -0.00221 -0.00217 -0.00699 D190 3.13319 -0.00000 0.00139 -0.00968 -0.00829 3.12490 D191 3.13911 0.00000 -0.00039 0.00111 0.00072 3.13983 D192 -0.00606 -0.00000 0.00096 -0.00636 -0.00540 -0.01147 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.214956 0.001800 NO RMS Displacement 0.054403 0.001200 NO Predicted change in Energy=-1.067839D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C42H30 Framework group C1[X(C42H30)] Deg. of freedom 210 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.164937 0.803140 0.015988 2 6 0 1.279473 -0.605754 0.022268 3 6 0 0.115138 -1.407776 0.015522 4 6 0 -1.161190 -0.801499 0.021752 5 6 0 -1.274964 0.606307 0.025082 6 6 0 -0.111187 1.408288 0.014194 7 6 0 -0.236197 2.903007 -0.010015 8 6 0 -0.770009 3.553653 -1.132058 9 6 0 -0.891824 4.942508 -1.164244 10 6 0 -0.480155 5.709395 -0.072917 11 6 0 0.053081 5.074980 1.049787 12 6 0 0.174389 3.685709 1.080004 13 1 0 0.595155 3.201555 1.956972 14 1 0 0.377682 5.661444 1.905440 15 1 0 -0.571982 6.791972 -0.098172 16 1 0 -1.306644 5.425652 -2.045040 17 1 0 -1.101709 2.963847 -1.982081 18 6 0 -2.629381 1.250428 0.037336 19 6 0 -3.495461 1.123087 -1.057628 20 6 0 -4.761340 1.707478 -1.038974 21 6 0 -5.184943 2.431354 0.077019 22 6 0 -4.330401 2.568252 1.172469 23 6 0 -3.063146 1.985815 1.150014 24 1 0 -2.398651 2.100604 2.002329 25 1 0 -4.648757 3.130571 2.046544 26 1 0 -6.171507 2.886875 0.092069 27 1 0 -5.418256 1.595117 -1.897649 28 1 0 -3.178188 0.547900 -1.922981 29 6 0 -2.396659 -1.653174 0.003062 30 6 0 -3.257253 -1.697805 1.109640 31 6 0 -4.408651 -2.484211 1.087886 32 6 0 -4.726020 -3.233241 -0.046400 33 6 0 -3.880503 -3.192474 -1.156414 34 6 0 -2.724484 -2.412500 -1.129132 35 1 0 -2.064803 -2.395074 -1.992052 36 1 0 -4.117002 -3.772338 -2.044757 37 1 0 -5.625391 -3.843136 -0.065242 38 1 0 -5.061216 -2.506672 1.956821 39 1 0 -3.023587 -1.104189 1.989204 40 6 0 0.237384 -2.902698 -0.011956 41 6 0 0.776015 -3.554122 -1.131321 42 6 0 0.893557 -4.943549 -1.164452 43 6 0 0.470483 -5.710355 -0.077618 44 6 0 -0.070612 -5.075596 1.041228 45 6 0 -0.185603 -3.686043 1.073564 46 1 0 -0.611835 -3.201935 1.948034 47 1 0 -0.405505 -5.662505 1.892598 48 1 0 0.558859 -6.793209 -0.103644 49 1 0 1.313098 -5.427190 -2.042755 50 1 0 1.111796 -2.965757 -1.980671 51 6 0 2.632884 -1.251834 0.037810 52 6 0 3.057569 -1.998375 1.146995 53 6 0 4.322995 -2.583751 1.173221 54 6 0 5.185039 -2.440346 0.084269 55 6 0 4.770641 -1.706249 -1.028275 56 6 0 3.506601 -1.117409 -1.050282 57 1 0 3.197143 -0.534051 -1.912910 58 1 0 5.432898 -1.589278 -1.882208 59 1 0 6.169993 -2.899235 0.101998 60 1 0 4.634204 -3.153941 2.044781 61 1 0 2.387073 -2.118932 1.993625 62 6 0 2.399517 1.657139 -0.000553 63 6 0 2.727893 2.418674 -1.131011 64 6 0 3.883458 3.199477 -1.155818 65 6 0 4.727828 3.238988 -0.044812 66 6 0 4.408640 2.489392 1.088599 67 6 0 3.257311 1.702844 1.108247 68 1 0 3.022252 1.109406 1.987576 69 1 0 5.059237 2.512072 1.958983 70 1 0 5.627003 3.849223 -0.061920 71 1 0 4.120662 3.780822 -2.042994 72 1 0 2.068871 2.403467 -1.994362 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0974322 0.0968354 0.0531639 Standard basis: 6-31G(d) (6D, 7F) There are 690 symmetry adapted cartesian basis functions of A symmetry. There are 690 symmetry adapted basis functions of A symmetry. 690 basis functions, 1296 primitive gaussians, 690 cartesian basis functions 141 alpha electrons 141 beta electrons nuclear repulsion energy 4603.1378717332 Hartrees. NAtoms= 72 NActive= 72 NUniq= 72 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 690 RedAO= T EigKep= 1.38D-04 NBF= 690 NBsUse= 690 1.00D-06 EigRej= -1.00D+00 NBFU= 690 Initial guess from the checkpoint file: "/scratch/webmo-5066/610743/Gau-11051.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.763054 0.000074 0.000292 -0.646335 Ang= 80.53 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1618.55024377 A.U. after 12 cycles NFock= 12 Conv=0.58D-08 -V/T= 2.0099 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000233012 0.000195064 0.000045199 2 6 0.001244288 -0.000095264 0.000025016 3 6 -0.000449949 -0.000319931 -0.000434753 4 6 -0.000193260 0.000833119 0.000461782 5 6 -0.000941680 0.000072770 -0.000294113 6 6 0.000424475 -0.000491298 0.000258303 7 6 -0.000512517 -0.000290129 -0.000855571 8 6 0.000572137 -0.000044238 -0.000128111 9 6 -0.000525596 0.000095702 -0.000226393 10 6 -0.000017227 0.000314936 0.000146915 11 6 0.000085264 -0.000114672 0.000223128 12 6 0.000016435 0.000251501 0.000675354 13 1 0.000037728 0.000264611 0.000089217 14 1 0.000030374 -0.000047195 -0.000008311 15 1 0.000115219 -0.000028073 -0.000043426 16 1 0.000123368 0.000013346 -0.000045163 17 1 -0.000266639 -0.000041718 -0.000024290 18 6 0.000106630 -0.000239076 0.000259290 19 6 0.000527433 0.000082162 0.000642597 20 6 0.000185431 0.000039097 -0.000552182 21 6 -0.000445997 0.000037762 0.000007331 22 6 -0.000095342 0.000213826 -0.000048842 23 6 -0.000159623 -0.000280883 0.000311167 24 1 0.000479589 0.000098711 -0.000074506 25 1 0.000007806 0.000024675 -0.000020560 26 1 0.000092865 -0.000026144 0.000074962 27 1 0.000015477 0.000018167 -0.000030077 28 1 0.000045298 -0.000049721 -0.000427347 29 6 0.000203433 -0.000424271 -0.000529040 30 6 -0.000465015 0.000100466 -0.000195810 31 6 0.000208971 0.000046069 -0.000097259 32 6 -0.000081232 0.000102875 -0.000028987 33 6 -0.000113164 -0.000288606 0.000273945 34 6 0.000076017 0.000076734 0.000520753 35 1 0.000032358 -0.000007426 -0.000156206 36 1 0.000102845 0.000039390 -0.000005822 37 1 -0.000002374 0.000026117 0.000008390 38 1 0.000029733 -0.000034636 0.000048342 39 1 0.000070389 0.000034252 0.000291159 40 6 0.000743360 -0.000543766 0.001100563 41 6 -0.000424766 0.000178904 0.000126546 42 6 0.000585359 0.000013401 0.000045359 43 6 0.000074626 0.000239770 -0.000212514 44 6 -0.000222495 -0.000236092 -0.000018763 45 6 -0.000138730 0.000256126 -0.000840219 46 1 -0.000069245 0.000322801 -0.000141912 47 1 -0.000050812 -0.000066155 0.000013097 48 1 -0.000084854 -0.000013206 0.000045062 49 1 -0.000110244 0.000041972 -0.000019880 50 1 0.000035767 -0.000191222 -0.000064709 51 6 -0.000194527 -0.000145739 -0.000346565 52 6 0.000251591 -0.000376967 -0.000540354 53 6 -0.000059976 0.000335231 0.000064540 54 6 0.000480375 -0.000136319 0.000076079 55 6 -0.000043659 0.000305279 0.000351526 56 6 -0.000651769 -0.000140330 -0.000474159 57 1 -0.000006377 0.000088497 0.000424887 58 1 -0.000052274 0.000011724 0.000015797 59 1 -0.000112971 -0.000017533 -0.000088599 60 1 0.000002886 0.000046143 0.000014178 61 1 -0.000439918 0.000104337 0.000030846 62 6 0.000058020 -0.000308662 0.000803723 63 6 -0.000109694 -0.000057972 -0.000568072 64 6 0.000012334 -0.000433301 -0.000134586 65 6 0.000168015 0.000121521 -0.000045987 66 6 -0.000174794 0.000036613 0.000016745 67 6 0.000394724 0.000245743 0.000275795 68 1 -0.000050243 0.000005077 -0.000244786 69 1 -0.000062574 -0.000036723 -0.000035651 70 1 0.000000618 0.000017837 -0.000001632 71 1 -0.000087170 0.000055106 -0.000012182 72 1 0.000008482 0.000119835 0.000249746 ------------------------------------------------------------------- Cartesian Forces: Max 0.001244288 RMS 0.000294581 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001240388 RMS 0.000233585 Search for a local minimum. Step number 41 out of a maximum of 406 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 19 20 21 22 23 24 25 26 27 29 30 31 32 33 28 34 35 36 37 38 39 40 41 DE= 1.86D-04 DEPred=-1.07D-05 R=-1.75D+01 Trust test=-1.75D+01 RLast= 1.52D-01 DXMaxT set to 5.00D-02 ITU= -1 -1 1 -1 1 -1 1 0 1 -1 1 -1 -1 1 1 -1 -1 1 0 1 ITU= 0 1 -1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 ITU= 0 Eigenvalues --- 0.00266 0.00795 0.01115 0.01228 0.01649 Eigenvalues --- 0.02017 0.02098 0.02287 0.02445 0.02534 Eigenvalues --- 0.02581 0.02603 0.02654 0.02659 0.02687 Eigenvalues --- 0.02725 0.02739 0.02743 0.02751 0.02758 Eigenvalues --- 0.02763 0.02765 0.02781 0.02784 0.02793 Eigenvalues --- 0.02796 0.02799 0.02804 0.02812 0.02817 Eigenvalues --- 0.02821 0.02825 0.02831 0.02835 0.02841 Eigenvalues --- 0.02851 0.02855 0.02856 0.02859 0.02860 Eigenvalues --- 0.02861 0.02863 0.02864 0.02864 0.02866 Eigenvalues --- 0.02867 0.02869 0.02870 0.02871 0.02874 Eigenvalues --- 0.02877 0.02878 0.02882 0.02884 0.02885 Eigenvalues --- 0.02888 0.02890 0.02890 0.02898 0.02907 Eigenvalues --- 0.02921 0.02958 0.02991 0.03042 0.03072 Eigenvalues --- 0.03301 0.03769 0.04306 0.04863 0.14713 Eigenvalues --- 0.15463 0.15794 0.15814 0.15871 0.15944 Eigenvalues --- 0.15967 0.15976 0.15980 0.15992 0.15994 Eigenvalues --- 0.15998 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16001 0.16002 Eigenvalues --- 0.16004 0.16006 0.16007 0.16015 0.16023 Eigenvalues --- 0.16038 0.16090 0.16230 0.16459 0.20590 Eigenvalues --- 0.21521 0.21716 0.21774 0.21909 0.21991 Eigenvalues --- 0.21992 0.21997 0.21998 0.22010 0.22029 Eigenvalues --- 0.22045 0.22102 0.22141 0.22650 0.23126 Eigenvalues --- 0.23473 0.23514 0.23551 0.23658 0.23800 Eigenvalues --- 0.24366 0.24582 0.24832 0.24976 0.25192 Eigenvalues --- 0.25354 0.25716 0.26407 0.30015 0.32995 Eigenvalues --- 0.33136 0.33160 0.33176 0.33197 0.33213 Eigenvalues --- 0.33228 0.33244 0.33254 0.33261 0.33264 Eigenvalues --- 0.33265 0.33271 0.33272 0.33276 0.33280 Eigenvalues --- 0.33284 0.33286 0.33295 0.33300 0.33329 Eigenvalues --- 0.33338 0.33341 0.33407 0.33476 0.33501 Eigenvalues --- 0.33599 0.33758 0.34485 0.35250 0.37916 Eigenvalues --- 0.41003 0.42198 0.44629 0.47777 0.48973 Eigenvalues --- 0.49527 0.49860 0.49977 0.50044 0.50135 Eigenvalues --- 0.50202 0.50226 0.50298 0.50374 0.50581 Eigenvalues --- 0.50897 0.51175 0.51762 0.52092 0.53183 Eigenvalues --- 0.54015 0.54251 0.54339 0.54967 0.55266 Eigenvalues --- 0.55435 0.55491 0.55661 0.55978 0.56147 Eigenvalues --- 0.56248 0.56267 0.56369 0.56401 0.56515 Eigenvalues --- 0.56607 0.56683 0.56727 0.56744 0.56759 Eigenvalues --- 0.56894 0.56953 0.57060 0.57197 0.57237 Eigenvalues --- 0.57376 0.57866 0.59404 0.60338 0.65045 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 41 40 39 38 37 36 35 34 RFO step: Lambda=-3.37472962D-04. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 8 EnCoef did 31 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.28820 0.00500 0.44412 0.00000 0.00000 En-DIIS coefs: 0.00000 0.00000 0.26267 Iteration 1 RMS(Cart)= 0.04015499 RMS(Int)= 0.00027245 Iteration 2 RMS(Cart)= 0.00051613 RMS(Int)= 0.00000237 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000237 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67123 -0.00057 -0.00332 0.00000 -0.00332 2.66792 R2 2.66893 -0.00019 0.00109 0.00000 0.00109 2.67002 R3 2.83697 -0.00028 -0.00313 0.00000 -0.00313 2.83383 R4 2.67178 -0.00031 -0.00293 0.00000 -0.00293 2.66886 R5 2.83420 0.00045 0.00227 0.00000 0.00227 2.83647 R6 2.67022 -0.00032 -0.00207 0.00000 -0.00207 2.66815 R7 2.83490 0.00005 0.00179 0.00000 0.00179 2.83669 R8 2.66905 0.00035 -0.00056 0.00000 -0.00056 2.66849 R9 2.83590 0.00010 -0.00129 0.00000 -0.00129 2.83461 R10 2.67092 -0.00005 -0.00099 0.00000 -0.00099 2.66993 R11 2.83427 0.00057 0.00191 0.00000 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0.00000 0.00063 0.00270 D104 -3.13361 0.00002 -0.00149 0.00000 -0.00149 -3.13510 D105 -0.00863 0.00010 0.00312 0.00000 0.00312 -0.00551 D106 3.13910 0.00000 -0.00016 0.00000 -0.00017 3.13894 D107 3.12424 0.00018 0.00781 0.00000 0.00781 3.13205 D108 -0.01122 0.00008 0.00452 0.00000 0.00452 -0.00670 D109 0.00352 -0.00001 -0.00098 0.00000 -0.00098 0.00254 D110 -3.13728 -0.00004 -0.00149 0.00000 -0.00149 -3.13877 D111 3.13895 0.00009 0.00232 0.00000 0.00233 3.14127 D112 -0.00185 0.00006 0.00181 0.00000 0.00181 -0.00004 D113 0.00427 -0.00007 -0.00129 0.00000 -0.00129 0.00297 D114 3.14051 0.00001 0.00086 0.00000 0.00086 3.14137 D115 -3.13812 -0.00003 -0.00078 0.00000 -0.00078 -3.13890 D116 -0.00187 0.00005 0.00137 0.00000 0.00137 -0.00050 D117 -0.00710 0.00005 0.00146 0.00000 0.00146 -0.00564 D118 3.12855 0.00007 0.00359 0.00000 0.00359 3.13214 D119 3.13981 -0.00003 -0.00068 0.00000 -0.00068 3.13914 D120 -0.00773 -0.00001 0.00146 0.00000 0.00146 -0.00627 D121 3.14114 0.00014 0.00328 0.00000 0.00328 -3.13877 D122 0.00665 0.00002 -0.00105 0.00000 -0.00105 0.00561 D123 -0.00412 0.00014 0.00557 0.00000 0.00557 0.00145 D124 -3.13860 0.00002 0.00124 0.00000 0.00125 -3.13735 D125 3.14034 0.00005 0.00219 0.00000 0.00219 -3.14066 D126 0.00325 -0.00001 0.00052 0.00000 0.00053 0.00377 D127 0.00243 0.00005 -0.00012 0.00000 -0.00012 0.00231 D128 -3.13466 -0.00002 -0.00179 0.00000 -0.00179 -3.13644 D129 0.00292 -0.00020 -0.00643 0.00000 -0.00643 -0.00351 D130 3.14057 -0.00003 -0.00204 0.00000 -0.00204 3.13854 D131 3.13739 -0.00009 -0.00210 0.00000 -0.00210 3.13529 D132 -0.00815 0.00008 0.00229 0.00000 0.00230 -0.00585 D133 0.00006 0.00008 0.00172 0.00000 0.00172 0.00178 D134 3.13836 0.00016 0.00454 0.00000 0.00454 -3.14029 D135 -3.13758 -0.00009 -0.00270 0.00000 -0.00269 -3.14027 D136 0.00073 -0.00001 0.00012 0.00000 0.00012 0.00085 D137 -0.00173 0.00011 0.00369 0.00000 0.00369 0.00196 D138 3.13921 0.00004 0.00228 0.00000 0.00228 3.14148 D139 -3.14004 0.00003 0.00087 0.00000 0.00087 -3.13916 D140 0.00090 -0.00004 -0.00054 0.00000 -0.00054 0.00036 D141 0.00046 -0.00017 -0.00450 0.00000 -0.00450 -0.00404 D142 3.13754 -0.00011 -0.00284 0.00000 -0.00284 3.13471 D143 -3.14048 -0.00010 -0.00310 0.00000 -0.00310 3.13961 D144 -0.00340 -0.00004 -0.00143 0.00000 -0.00143 -0.00483 D145 -3.12471 -0.00029 -0.00980 0.00000 -0.00980 -3.13451 D146 0.01736 -0.00021 -0.00825 0.00000 -0.00825 0.00911 D147 0.00968 -0.00017 -0.00494 0.00000 -0.00494 0.00474 D148 -3.13144 -0.00010 -0.00340 0.00000 -0.00340 -3.13483 D149 3.12898 0.00033 0.01084 0.00000 0.01084 3.13982 D150 0.00363 -0.00002 0.00042 0.00000 0.00043 0.00406 D151 -0.00539 0.00022 0.00597 0.00000 0.00597 0.00057 D152 -3.13074 -0.00014 -0.00445 0.00000 -0.00444 -3.13518 D153 -0.00764 0.00005 0.00160 0.00000 0.00160 -0.00604 D154 3.13611 0.00006 0.00169 0.00000 0.00169 3.13781 D155 3.13347 -0.00003 0.00005 0.00000 0.00005 3.13352 D156 -0.00596 -0.00002 0.00014 0.00000 0.00014 -0.00582 D157 0.00111 0.00003 0.00082 0.00000 0.00082 0.00194 D158 -3.13754 -0.00003 -0.00102 0.00000 -0.00101 -3.13856 D159 3.14054 0.00002 0.00073 0.00000 0.00073 3.14126 D160 0.00188 -0.00004 -0.00111 0.00000 -0.00111 0.00077 D161 0.00314 0.00001 0.00019 0.00000 0.00019 0.00334 D162 -3.14007 0.00000 -0.00059 0.00000 -0.00058 -3.14066 D163 -3.14139 0.00008 0.00203 0.00000 0.00203 -3.13936 D164 -0.00142 0.00007 0.00126 0.00000 0.00126 -0.00017 D165 -0.00095 -0.00014 -0.00367 0.00000 -0.00366 -0.00461 D166 3.12433 0.00022 0.00680 0.00000 0.00680 3.13113 D167 -3.14093 -0.00013 -0.00289 0.00000 -0.00289 3.13937 D168 -0.01565 0.00023 0.00757 0.00000 0.00758 -0.00807 D169 -3.12687 -0.00025 -0.00984 0.00000 -0.00984 -3.13671 D170 0.02172 -0.00028 -0.01268 0.00000 -0.01269 0.00903 D171 0.00475 -0.00003 -0.00211 0.00000 -0.00211 0.00264 D172 -3.12984 -0.00006 -0.00496 0.00000 -0.00495 -3.13480 D173 3.13397 0.00019 0.00818 0.00000 0.00817 -3.14104 D174 0.00203 0.00009 0.00227 0.00000 0.00227 0.00430 D175 0.00237 -0.00003 0.00043 0.00000 0.00043 0.00280 D176 -3.12957 -0.00013 -0.00547 0.00000 -0.00547 -3.13504 D177 -0.00729 0.00006 0.00179 0.00000 0.00178 -0.00551 D178 3.13942 -0.00002 -0.00011 0.00000 -0.00011 3.13931 D179 3.12728 0.00009 0.00464 0.00000 0.00463 3.13192 D180 -0.00920 0.00001 0.00274 0.00000 0.00274 -0.00646 D181 0.00262 -0.00003 0.00026 0.00000 0.00026 0.00288 D182 -3.13853 -0.00003 -0.00038 0.00000 -0.00038 -3.13891 D183 3.13908 0.00005 0.00216 0.00000 0.00216 3.14124 D184 -0.00208 0.00004 0.00153 0.00000 0.00153 -0.00056 D185 0.00445 -0.00003 -0.00193 0.00000 -0.00193 0.00252 D186 3.14079 0.00005 0.00065 0.00000 0.00065 3.14144 D187 -3.13758 -0.00003 -0.00129 0.00000 -0.00129 -3.13887 D188 -0.00124 0.00005 0.00129 0.00000 0.00129 0.00005 D189 -0.00699 0.00006 0.00158 0.00000 0.00158 -0.00541 D190 3.12490 0.00016 0.00752 0.00000 0.00752 3.13242 D191 3.13983 -0.00002 -0.00098 0.00000 -0.00098 3.13885 D192 -0.01147 0.00009 0.00495 0.00000 0.00495 -0.00651 Item Value Threshold Converged? Maximum Force 0.001240 0.000450 NO RMS Force 0.000234 0.000300 YES Maximum Displacement 0.156041 0.001800 NO RMS Displacement 0.040164 0.001200 NO Predicted change in Energy=-1.411649D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C42H30 Framework group C1[X(C42H30)] Deg. of freedom 210 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.185856 0.767351 0.005625 2 6 0 1.256923 -0.642656 0.008680 3 6 0 0.071430 -1.410240 0.006002 4 6 0 -1.185344 -0.766776 0.006067 5 6 0 -1.257364 0.643488 0.007506 6 6 0 -0.071589 1.411681 0.005027 7 6 0 -0.148228 2.911018 -0.000933 8 6 0 -0.639982 3.600458 -1.120004 9 6 0 -0.708665 4.993344 -1.129092 10 6 0 -0.291297 5.724914 -0.016745 11 6 0 0.197296 5.052815 1.104103 12 6 0 0.270289 3.659666 1.109978 13 1 0 0.658670 3.144985 1.984251 14 1 0 0.525191 5.612673 1.976344 15 1 0 -0.346130 6.810473 -0.023541 16 1 0 -1.089932 5.507436 -2.007853 17 1 0 -0.973486 3.040583 -1.988219 18 6 0 -2.593445 1.327147 0.011772 19 6 0 -3.444965 1.249251 -1.100206 20 6 0 -4.687787 1.882693 -1.095704 21 6 0 -5.104090 2.602446 0.025177 22 6 0 -4.266757 2.686603 1.138500 23 6 0 -3.021993 2.057599 1.129967 24 1 0 -2.372533 2.133654 1.996992 25 1 0 -4.581196 3.245044 2.016613 26 1 0 -6.073114 3.094778 0.030627 27 1 0 -5.331845 1.811281 -1.968606 28 1 0 -3.131944 0.682464 -1.972608 29 6 0 -2.445077 -1.581065 -0.000658 30 6 0 -3.295816 -1.600266 1.114105 31 6 0 -4.466893 -2.357928 1.106647 32 6 0 -4.811973 -3.105815 -0.019786 33 6 0 -3.975716 -3.092590 -1.137068 34 6 0 -2.801523 -2.339401 -1.125288 35 1 0 -2.150985 -2.340729 -1.995029 36 1 0 -4.234854 -3.671719 -2.019818 37 1 0 -5.725804 -3.694307 -0.027003 38 1 0 -5.111366 -2.360984 1.982132 39 1 0 -3.038035 -1.013506 1.991094 40 6 0 0.147036 -2.909431 -0.001147 41 6 0 0.640104 -3.596080 -1.121057 42 6 0 0.708993 -4.988951 -1.133301 43 6 0 0.289791 -5.723221 -0.023484 44 6 0 -0.200903 -5.053821 1.098031 45 6 0 -0.273470 -3.660647 1.107327 46 1 0 -0.662926 -3.148227 1.982516 47 1 0 -0.530393 -5.615820 1.968310 48 1 0 0.344642 -6.808751 -0.032624 49 1 0 1.091776 -5.500819 -2.012664 50 1 0 0.974408 -3.033843 -1.987740 51 6 0 2.592856 -1.326927 0.014833 52 6 0 3.020874 -2.058846 1.132289 53 6 0 4.265651 -2.687881 1.141817 54 6 0 5.104335 -2.602892 0.029723 55 6 0 4.689146 -1.881957 -1.090814 56 6 0 3.446464 -1.248296 -1.095955 57 1 0 3.135234 -0.681138 -1.968412 58 1 0 5.334138 -1.809931 -1.963005 59 1 0 6.073298 -3.095366 0.035761 60 1 0 4.579011 -3.247109 2.019802 61 1 0 2.371054 -2.136109 1.998841 62 6 0 2.446367 1.579671 -0.001435 63 6 0 2.801876 2.336231 -1.127370 64 6 0 3.976234 3.089092 -1.141474 65 6 0 4.813626 3.103519 -0.025129 66 6 0 4.469440 2.357223 1.102786 67 6 0 3.298181 1.600058 1.112558 68 1 0 3.040719 1.014793 1.990585 69 1 0 5.114812 2.361406 1.977612 70 1 0 5.727647 3.691696 -0.033976 71 1 0 4.234387 3.666945 -2.025340 72 1 0 2.150213 2.336668 -1.996247 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0971557 0.0969855 0.0531896 Standard basis: 6-31G(d) (6D, 7F) There are 690 symmetry adapted cartesian basis functions of A symmetry. There are 690 symmetry adapted basis functions of A symmetry. 690 basis functions, 1296 primitive gaussians, 690 cartesian basis functions 141 alpha electrons 141 beta electrons nuclear repulsion energy 4601.5877180144 Hartrees. NAtoms= 72 NActive= 72 NUniq= 72 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 690 RedAO= T EigKep= 1.37D-04 NBF= 690 NBsUse= 690 1.00D-06 EigRej= -1.00D+00 NBFU= 690 Initial guess from the checkpoint file: "/scratch/webmo-5066/610743/Gau-11051.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999883 0.000099 -0.000239 0.015276 Ang= 1.75 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1618.55038037 A.U. after 11 cycles NFock= 11 Conv=0.97D-08 -V/T= 2.0099 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000378885 -0.000292797 -0.000291582 2 6 -0.000360439 0.000160431 0.000945132 3 6 0.000056637 -0.000192172 0.000626264 4 6 0.000269770 0.000034083 0.000004322 5 6 -0.000132483 -0.000050984 -0.000842623 6 6 -0.000077312 -0.000132637 -0.000079291 7 6 -0.000140353 -0.000086503 -0.000837756 8 6 -0.000334621 -0.000662993 0.000265328 9 6 0.000052342 0.000384259 -0.000099642 10 6 -0.000048069 -0.000139789 -0.000426374 11 6 -0.000022229 -0.000058365 0.000448314 12 6 0.000156812 0.000345066 0.000446465 13 1 0.000002874 0.000115030 0.000151258 14 1 0.000027541 0.000045776 0.000090045 15 1 0.000017786 -0.000002229 0.000075123 16 1 0.000030959 -0.000045524 0.000107987 17 1 0.000183700 0.000309632 0.000446304 18 6 0.000270258 0.000040447 -0.000039885 19 6 0.000027908 0.000007342 0.000160232 20 6 -0.000202809 0.000026429 0.000051804 21 6 0.000118599 0.000039269 -0.000160461 22 6 -0.000029089 -0.000238811 -0.000116253 23 6 0.000093516 0.000418290 0.000192495 24 1 -0.000111302 -0.000185468 0.000033127 25 1 -0.000021057 0.000066363 0.000017154 26 1 -0.000039382 -0.000014953 0.000057480 27 1 -0.000099734 -0.000062779 0.000048539 28 1 -0.000064058 -0.000103497 -0.000071811 29 6 0.000460917 0.000078579 0.000189998 30 6 -0.000050646 0.000106002 0.000021677 31 6 -0.000078828 -0.000268509 -0.000109050 32 6 0.000246398 0.000153219 0.000125244 33 6 -0.000297583 0.000037473 -0.000015679 34 6 0.000327693 -0.000126828 0.000211349 35 1 -0.000093299 0.000087732 -0.000053647 36 1 -0.000027670 -0.000067123 -0.000040960 37 1 -0.000062660 0.000007677 -0.000028271 38 1 -0.000054442 0.000068624 -0.000009533 39 1 -0.000042465 -0.000054501 -0.000036813 40 6 0.000018838 0.000126246 0.000885631 41 6 0.000181206 -0.000512122 0.000038658 42 6 -0.000010957 0.000469704 -0.000029610 43 6 0.000057154 -0.000011810 0.000453673 44 6 -0.000024311 -0.000235770 -0.000452675 45 6 -0.000168750 0.000156563 -0.000554970 46 1 0.000002458 0.000117322 -0.000189143 47 1 -0.000026995 0.000021803 -0.000114680 48 1 -0.000021874 -0.000001499 -0.000067622 49 1 -0.000034354 -0.000052255 -0.000070490 50 1 -0.000132016 0.000065745 -0.000389313 51 6 -0.000651835 0.000424432 0.000079762 52 6 0.000106499 0.000193132 -0.000360915 53 6 0.000013863 -0.000172772 0.000175500 54 6 -0.000111152 0.000124345 0.000117390 55 6 0.000196765 -0.000030497 -0.000035956 56 6 0.000050102 -0.000169644 -0.000044096 57 1 0.000149208 0.000012307 -0.000048263 58 1 0.000117439 -0.000089787 -0.000051137 59 1 0.000044097 -0.000036389 -0.000057508 60 1 0.000054515 0.000038019 -0.000037914 61 1 0.000165837 -0.000246447 0.000010366 62 6 -0.000397142 0.000097834 -0.000546124 63 6 -0.000412946 -0.000138734 -0.000301866 64 6 0.000285808 0.000040914 -0.000000351 65 6 -0.000239942 0.000073858 -0.000125384 66 6 -0.000009683 -0.000183105 0.000123861 67 6 0.000217716 0.000116339 -0.000031131 68 1 0.000020838 -0.000072542 0.000074890 69 1 0.000066900 0.000068021 -0.000007475 70 1 0.000065730 0.000012448 0.000024245 71 1 -0.000006792 -0.000060902 0.000052456 72 1 0.000101712 0.000109981 0.000024180 ------------------------------------------------------------------- Cartesian Forces: Max 0.000945132 RMS 0.000227903 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001058694 RMS 0.000185901 Search for a local minimum. Step number 42 out of a maximum of 406 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 19 20 21 22 23 24 25 26 27 29 30 31 32 33 28 34 35 36 37 38 39 40 41 42 DE= -1.37D-04 DEPred=-1.41D-04 R= 9.68D-01 TightC=F SS= 1.41D+00 RLast= 1.25D-01 DXNew= 8.4090D-02 3.7423D-01 Trust test= 9.68D-01 RLast= 1.25D-01 DXMaxT set to 8.41D-02 ITU= 1 -1 -1 1 -1 1 -1 1 0 1 -1 1 -1 -1 1 1 -1 -1 1 0 ITU= 1 0 1 -1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 ITU= 1 0 Eigenvalues --- 0.00622 0.00796 0.01174 0.01284 0.01703 Eigenvalues --- 0.02018 0.02070 0.02296 0.02414 0.02556 Eigenvalues --- 0.02574 0.02609 0.02649 0.02656 0.02687 Eigenvalues --- 0.02725 0.02736 0.02740 0.02745 0.02758 Eigenvalues --- 0.02761 0.02765 0.02781 0.02786 0.02793 Eigenvalues --- 0.02794 0.02798 0.02803 0.02812 0.02818 Eigenvalues --- 0.02821 0.02824 0.02831 0.02835 0.02840 Eigenvalues --- 0.02851 0.02854 0.02855 0.02859 0.02859 Eigenvalues --- 0.02861 0.02863 0.02864 0.02864 0.02865 Eigenvalues --- 0.02867 0.02869 0.02870 0.02871 0.02874 Eigenvalues --- 0.02877 0.02878 0.02882 0.02884 0.02885 Eigenvalues --- 0.02888 0.02890 0.02891 0.02898 0.02906 Eigenvalues --- 0.02920 0.02960 0.02971 0.03049 0.03064 Eigenvalues --- 0.03290 0.03699 0.04044 0.04791 0.14776 Eigenvalues --- 0.15536 0.15800 0.15825 0.15859 0.15944 Eigenvalues --- 0.15964 0.15976 0.15981 0.15992 0.15994 Eigenvalues --- 0.15998 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16001 0.16002 Eigenvalues --- 0.16004 0.16006 0.16008 0.16013 0.16025 Eigenvalues --- 0.16038 0.16082 0.16220 0.16456 0.21143 Eigenvalues --- 0.21326 0.21564 0.21758 0.21898 0.21988 Eigenvalues --- 0.21992 0.21997 0.21999 0.22008 0.22025 Eigenvalues --- 0.22029 0.22099 0.22262 0.22527 0.22991 Eigenvalues --- 0.23478 0.23516 0.23561 0.23670 0.23848 Eigenvalues --- 0.24302 0.24487 0.24817 0.24960 0.25108 Eigenvalues --- 0.25333 0.25821 0.26174 0.29586 0.32988 Eigenvalues --- 0.33137 0.33159 0.33176 0.33196 0.33213 Eigenvalues --- 0.33229 0.33243 0.33254 0.33260 0.33264 Eigenvalues --- 0.33265 0.33271 0.33272 0.33275 0.33280 Eigenvalues --- 0.33284 0.33286 0.33294 0.33300 0.33329 Eigenvalues --- 0.33338 0.33339 0.33411 0.33472 0.33499 Eigenvalues --- 0.33598 0.33742 0.34461 0.35159 0.36701 Eigenvalues --- 0.41135 0.42372 0.44353 0.47646 0.48970 Eigenvalues --- 0.49492 0.49849 0.49978 0.50041 0.50119 Eigenvalues --- 0.50198 0.50222 0.50297 0.50374 0.50615 Eigenvalues --- 0.50851 0.51083 0.51841 0.52144 0.53106 Eigenvalues --- 0.53962 0.54181 0.54401 0.54988 0.55243 Eigenvalues --- 0.55428 0.55485 0.55573 0.55977 0.56154 Eigenvalues --- 0.56249 0.56285 0.56375 0.56399 0.56511 Eigenvalues --- 0.56648 0.56686 0.56723 0.56739 0.56760 Eigenvalues --- 0.56889 0.56946 0.57053 0.57193 0.57217 Eigenvalues --- 0.57364 0.57902 0.59392 0.60423 0.66267 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 42 41 40 39 38 37 36 35 34 RFO step: Lambda=-6.12777626D-05. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 9 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.09773 0.00000 0.00000 0.90227 0.00000 En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.01555580 RMS(Int)= 0.00002889 Iteration 2 RMS(Cart)= 0.00006482 RMS(Int)= 0.00000008 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66792 0.00069 0.00142 0.00000 0.00142 2.66934 R2 2.67002 -0.00037 -0.00046 0.00000 -0.00046 2.66956 R3 2.83383 0.00060 0.00174 0.00000 0.00174 2.83557 R4 2.66886 0.00032 0.00053 0.00000 0.00053 2.66939 R5 2.83647 -0.00024 -0.00059 0.00000 -0.00059 2.83588 R6 2.66815 0.00048 0.00111 0.00000 0.00111 2.66926 R7 2.83669 -0.00047 -0.00083 0.00000 -0.00083 2.83586 R8 2.66849 0.00043 0.00089 0.00000 0.00089 2.66938 R9 2.83461 0.00041 0.00108 0.00000 0.00108 2.83569 R10 2.66993 -0.00018 -0.00038 0.00000 -0.00038 2.66955 R11 2.83618 -0.00014 -0.00036 0.00000 -0.00036 2.83582 R12 2.83706 -0.00068 -0.00118 0.00000 -0.00118 2.83588 R13 2.65200 -0.00076 -0.00167 0.00000 -0.00167 2.65033 R14 2.65219 -0.00100 -0.00187 0.00000 -0.00187 2.65032 R15 2.63543 0.00006 0.00024 0.00000 0.00024 2.63567 R16 2.05145 0.00050 0.00118 0.00000 0.00118 2.05263 R17 2.63663 0.00039 0.00084 0.00000 0.00084 2.63747 R18 2.05440 -0.00009 -0.00026 0.00000 -0.00026 2.05414 R19 2.63665 0.00038 0.00083 0.00000 0.00083 2.63748 R20 2.05406 -0.00007 -0.00021 0.00000 -0.00021 2.05385 R21 2.63630 -0.00028 -0.00055 0.00000 -0.00055 2.63575 R22 2.05430 -0.00008 -0.00017 0.00000 -0.00017 2.05413 R23 2.05285 0.00001 -0.00009 0.00000 -0.00009 2.05276 R24 2.65077 -0.00032 -0.00056 0.00000 -0.00056 2.65021 R25 2.65072 -0.00019 -0.00053 0.00000 -0.00053 2.65019 R26 2.63607 -0.00018 -0.00032 0.00000 -0.00032 2.63574 R27 2.05304 -0.00011 -0.00026 0.00000 -0.00026 2.05278 R28 2.63732 0.00010 0.00020 0.00000 0.00020 2.63752 R29 2.05439 -0.00012 -0.00025 0.00000 -0.00025 2.05414 R30 2.63730 0.00006 0.00023 0.00000 0.00023 2.63754 R31 2.05401 -0.00006 -0.00016 0.00000 -0.00016 2.05385 R32 2.63558 0.00002 0.00011 0.00000 0.00011 2.63568 R33 2.05434 -0.00007 -0.00021 0.00000 -0.00021 2.05413 R34 2.05217 0.00022 0.00055 0.00000 0.00055 2.05273 R35 2.65022 -0.00011 -0.00013 0.00000 -0.00013 2.65009 R36 2.65028 -0.00004 -0.00014 0.00000 -0.00014 2.65014 R37 2.63583 -0.00005 -0.00012 0.00000 -0.00012 2.63572 R38 2.05264 0.00008 0.00011 0.00000 0.00011 2.05275 R39 2.63701 0.00022 0.00051 0.00000 0.00051 2.63752 R40 2.05436 -0.00009 -0.00022 0.00000 -0.00022 2.05414 R41 2.63738 0.00007 0.00017 0.00000 0.00017 2.63755 R42 2.05404 -0.00007 -0.00019 0.00000 -0.00019 2.05385 R43 2.63626 -0.00023 -0.00050 0.00000 -0.00050 2.63576 R44 2.05433 -0.00008 -0.00019 0.00000 -0.00019 2.05414 R45 2.05247 0.00013 0.00030 0.00000 0.00030 2.05276 R46 2.65155 -0.00051 -0.00130 0.00000 -0.00130 2.65025 R47 2.65227 -0.00106 -0.00199 0.00000 -0.00199 2.65027 R48 2.63546 0.00006 0.00021 0.00000 0.00021 2.63568 R49 2.05191 0.00032 0.00079 0.00000 0.00079 2.05269 R50 2.63654 0.00040 0.00092 0.00000 0.00092 2.63747 R51 2.05434 -0.00006 -0.00021 0.00000 -0.00021 2.05414 R52 2.63661 0.00043 0.00086 0.00000 0.00086 2.63747 R53 2.05404 -0.00007 -0.00020 0.00000 -0.00020 2.05385 R54 2.63634 -0.00031 -0.00057 0.00000 -0.00057 2.63577 R55 2.05433 -0.00009 -0.00019 0.00000 -0.00019 2.05414 R56 2.05295 -0.00003 -0.00016 0.00000 -0.00016 2.05279 R57 2.65075 -0.00026 -0.00057 0.00000 -0.00057 2.65018 R58 2.65147 -0.00054 -0.00120 0.00000 -0.00120 2.65027 R59 2.63564 -0.00001 0.00006 0.00000 0.00006 2.63570 R60 2.05203 0.00030 0.00068 0.00000 0.00068 2.05271 R61 2.63708 0.00014 0.00043 0.00000 0.00043 2.63751 R62 2.05432 -0.00007 -0.00019 0.00000 -0.00019 2.05413 R63 2.63732 0.00015 0.00019 0.00000 0.00019 2.63751 R64 2.05403 -0.00007 -0.00019 0.00000 -0.00019 2.05385 R65 2.63602 -0.00022 -0.00028 0.00000 -0.00028 2.63574 R66 2.05444 -0.00013 -0.00029 0.00000 -0.00029 2.05415 R67 2.05252 0.00008 0.00020 0.00000 0.00020 2.05272 R68 2.65000 0.00013 0.00014 0.00000 0.00014 2.65014 R69 2.65032 -0.00016 -0.00022 0.00000 -0.00022 2.65011 R70 2.63623 -0.00018 -0.00048 0.00000 -0.00048 2.63575 R71 2.05243 0.00014 0.00033 0.00000 0.00033 2.05276 R72 2.63728 0.00008 0.00027 0.00000 0.00027 2.63755 R73 2.05431 -0.00008 -0.00017 0.00000 -0.00017 2.05414 R74 2.63724 0.00016 0.00030 0.00000 0.00030 2.63754 R75 2.05404 -0.00007 -0.00019 0.00000 -0.00019 2.05385 R76 2.63564 0.00000 0.00006 0.00000 0.00006 2.63570 R77 2.05437 -0.00009 -0.00023 0.00000 -0.00023 2.05414 R78 2.05255 0.00011 0.00018 0.00000 0.00018 2.05273 A1 2.09468 -0.00008 -0.00022 0.00000 -0.00022 2.09446 A2 2.09290 0.00068 0.00121 0.00000 0.00121 2.09411 A3 2.09560 -0.00060 -0.00098 0.00000 -0.00098 2.09462 A4 2.09503 -0.00025 -0.00061 0.00000 -0.00061 2.09442 A5 2.09452 0.00021 0.00003 0.00000 0.00003 2.09455 A6 2.09363 0.00004 0.00059 0.00000 0.00059 2.09422 A7 2.09379 0.00015 0.00056 0.00000 0.00056 2.09435 A8 2.09501 -0.00010 -0.00057 0.00000 -0.00057 2.09445 A9 2.09438 -0.00006 0.00001 0.00000 0.00001 2.09439 A10 2.09502 -0.00019 -0.00051 0.00000 -0.00051 2.09451 A11 2.09455 -0.00007 -0.00019 0.00000 -0.00019 2.09436 A12 2.09361 0.00026 0.00070 0.00000 0.00070 2.09431 A13 2.09462 -0.00009 -0.00024 0.00000 -0.00024 2.09438 A14 2.09478 0.00007 -0.00041 0.00000 -0.00041 2.09437 A15 2.09378 0.00002 0.00065 0.00000 0.00065 2.09444 A16 2.09321 0.00046 0.00104 0.00000 0.00104 2.09425 A17 2.09539 -0.00050 -0.00094 0.00000 -0.00094 2.09445 A18 2.09458 0.00004 -0.00010 0.00000 -0.00010 2.09449 A19 2.10794 -0.00008 0.00039 0.00000 0.00039 2.10832 A20 2.11106 -0.00060 -0.00265 0.00000 -0.00265 2.10841 A21 2.06419 0.00068 0.00226 0.00000 0.00226 2.06646 A22 2.10961 -0.00010 -0.00050 0.00000 -0.00050 2.10911 A23 2.08522 -0.00024 -0.00181 0.00000 -0.00181 2.08340 A24 2.08835 0.00035 0.00231 0.00000 0.00231 2.09067 A25 2.09874 -0.00026 -0.00086 0.00000 -0.00086 2.09787 A26 2.08845 0.00006 0.00015 0.00000 0.00015 2.08860 A27 2.09600 0.00020 0.00071 0.00000 0.00071 2.09671 A28 2.08590 -0.00015 0.00006 0.00000 0.00006 2.08597 A29 2.09853 0.00008 0.00007 0.00000 0.00007 2.09860 A30 2.09875 0.00007 -0.00013 0.00000 -0.00013 2.09862 A31 2.09757 0.00002 0.00023 0.00000 0.00023 2.09780 A32 2.09683 0.00006 -0.00007 0.00000 -0.00007 2.09676 A33 2.08879 -0.00007 -0.00016 0.00000 -0.00016 2.08862 A34 2.11035 -0.00017 -0.00120 0.00000 -0.00120 2.10915 A35 2.08394 -0.00010 -0.00063 0.00000 -0.00063 2.08331 A36 2.08889 0.00028 0.00182 0.00000 0.00182 2.09072 A37 2.10930 -0.00006 -0.00094 0.00000 -0.00094 2.10836 A38 2.10767 -0.00007 0.00047 0.00000 0.00047 2.10814 A39 2.06621 0.00013 0.00047 0.00000 0.00047 2.06668 A40 2.10955 -0.00007 -0.00049 0.00000 -0.00049 2.10906 A41 2.08361 -0.00003 -0.00033 0.00000 -0.00033 2.08328 A42 2.09001 0.00010 0.00083 0.00000 0.00083 2.09083 A43 2.09734 0.00010 0.00041 0.00000 0.00041 2.09775 A44 2.08910 -0.00010 -0.00043 0.00000 -0.00043 2.08867 A45 2.09674 0.00000 0.00002 0.00000 0.00002 2.09676 A46 2.08613 -0.00007 -0.00012 0.00000 -0.00012 2.08601 A47 2.09852 0.00005 0.00007 0.00000 0.00007 2.09858 A48 2.09853 0.00002 0.00006 0.00000 0.00006 2.09859 A49 2.09834 -0.00014 -0.00049 0.00000 -0.00049 2.09785 A50 2.09648 0.00007 0.00026 0.00000 0.00026 2.09674 A51 2.08836 0.00007 0.00023 0.00000 0.00023 2.08859 A52 2.10878 0.00006 0.00021 0.00000 0.00021 2.10899 A53 2.08313 -0.00000 0.00009 0.00000 0.00009 2.08322 A54 2.09127 -0.00005 -0.00031 0.00000 -0.00031 2.09096 A55 2.10984 -0.00024 -0.00150 0.00000 -0.00150 2.10834 A56 2.10664 0.00019 0.00147 0.00000 0.00147 2.10811 A57 2.06670 0.00005 0.00004 0.00000 0.00004 2.06674 A58 2.10888 0.00001 0.00015 0.00000 0.00015 2.10903 A59 2.08336 -0.00002 -0.00019 0.00000 -0.00019 2.08317 A60 2.09093 0.00002 0.00005 0.00000 0.00005 2.09098 A61 2.09794 -0.00004 -0.00015 0.00000 -0.00015 2.09779 A62 2.08858 0.00001 0.00005 0.00000 0.00005 2.08863 A63 2.09667 0.00003 0.00009 0.00000 0.00009 2.09676 A64 2.08629 -0.00007 -0.00028 0.00000 -0.00028 2.08601 A65 2.09837 0.00005 0.00022 0.00000 0.00022 2.09858 A66 2.09853 0.00003 0.00007 0.00000 0.00007 2.09859 A67 2.09750 0.00004 0.00028 0.00000 0.00028 2.09778 A68 2.09692 -0.00001 -0.00016 0.00000 -0.00016 2.09676 A69 2.08876 -0.00002 -0.00012 0.00000 -0.00012 2.08864 A70 2.10903 0.00002 -0.00003 0.00000 -0.00003 2.10900 A71 2.08354 -0.00006 -0.00030 0.00000 -0.00030 2.08324 A72 2.09060 0.00004 0.00034 0.00000 0.00034 2.09094 A73 2.10626 0.00019 0.00178 0.00000 0.00178 2.10804 A74 2.11262 -0.00081 -0.00400 0.00000 -0.00400 2.10862 A75 2.06430 0.00062 0.00222 0.00000 0.00222 2.06653 A76 2.10961 -0.00008 -0.00052 0.00000 -0.00052 2.10909 A77 2.08502 -0.00022 -0.00170 0.00000 -0.00170 2.08332 A78 2.08855 0.00030 0.00222 0.00000 0.00222 2.09077 A79 2.09878 -0.00031 -0.00092 0.00000 -0.00092 2.09786 A80 2.08835 0.00010 0.00026 0.00000 0.00026 2.08860 A81 2.09605 0.00021 0.00066 0.00000 0.00066 2.09672 A82 2.08584 -0.00013 0.00014 0.00000 0.00014 2.08598 A83 2.09872 0.00005 -0.00011 0.00000 -0.00011 2.09861 A84 2.09862 0.00008 -0.00003 0.00000 -0.00003 2.09860 A85 2.09759 0.00005 0.00020 0.00000 0.00020 2.09779 A86 2.09678 0.00005 -0.00002 0.00000 -0.00002 2.09676 A87 2.08881 -0.00010 -0.00018 0.00000 -0.00018 2.08863 A88 2.11023 -0.00015 -0.00113 0.00000 -0.00113 2.10911 A89 2.08426 -0.00014 -0.00093 0.00000 -0.00093 2.08333 A90 2.08868 0.00029 0.00205 0.00000 0.00205 2.09074 A91 2.10914 -0.00040 -0.00082 0.00000 -0.00082 2.10833 A92 2.10910 -0.00001 -0.00081 0.00000 -0.00081 2.10829 A93 2.06494 0.00040 0.00163 0.00000 0.00163 2.06657 A94 2.10959 -0.00009 -0.00053 0.00000 -0.00053 2.10906 A95 2.08318 0.00003 0.00007 0.00000 0.00007 2.08324 A96 2.09041 0.00007 0.00046 0.00000 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-0.00286 0.00617 D171 0.00264 0.00001 -0.00040 0.00000 -0.00040 0.00225 D172 -3.13480 0.00001 -0.00070 0.00000 -0.00070 -3.13550 D173 -3.14104 0.00004 0.00194 0.00000 0.00194 -3.13910 D174 0.00430 0.00005 0.00183 0.00000 0.00183 0.00613 D175 0.00280 -0.00003 -0.00023 0.00000 -0.00023 0.00256 D176 -3.13504 -0.00002 -0.00034 0.00000 -0.00034 -3.13538 D177 -0.00551 0.00001 0.00072 0.00000 0.00072 -0.00479 D178 3.13931 -0.00001 -0.00004 0.00000 -0.00004 3.13927 D179 3.13192 0.00002 0.00103 0.00000 0.00103 3.13294 D180 -0.00646 -0.00000 0.00027 0.00000 0.00027 -0.00619 D181 0.00288 -0.00002 -0.00040 0.00000 -0.00040 0.00248 D182 -3.13891 -0.00001 -0.00027 0.00000 -0.00027 -3.13918 D183 3.14124 -0.00000 0.00036 0.00000 0.00036 -3.14159 D184 -0.00056 0.00001 0.00049 0.00000 0.00049 -0.00006 D185 0.00252 0.00001 -0.00022 0.00000 -0.00022 0.00230 D186 3.14144 0.00001 0.00005 0.00000 0.00005 3.14149 D187 -3.13887 -0.00001 -0.00036 0.00000 -0.00036 -3.13923 D188 0.00005 0.00000 -0.00008 0.00000 -0.00008 -0.00004 D189 -0.00541 0.00002 0.00054 0.00000 0.00054 -0.00486 D190 3.13242 0.00001 0.00065 0.00000 0.00065 3.13307 D191 3.13885 0.00002 0.00027 0.00000 0.00027 3.13912 D192 -0.00651 0.00000 0.00038 0.00000 0.00038 -0.00613 Item Value Threshold Converged? Maximum Force 0.001059 0.000450 NO RMS Force 0.000186 0.000300 YES Maximum Displacement 0.060841 0.001800 NO RMS Displacement 0.015550 0.001200 NO Predicted change in Energy=-3.031974D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C42H30 Framework group C1[X(C42H30)] Deg. of freedom 210 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.367566 0.353955 0.000394 2 6 0 0.990161 -1.007248 0.000802 3 6 0 -0.377392 -1.361050 0.000228 4 6 0 -1.367479 -0.353617 -0.000041 5 6 0 -0.990202 1.007641 0.000081 6 6 0 0.377413 1.361545 0.000083 7 6 0 0.778373 2.807670 -0.000147 8 6 0 0.532378 3.620887 -1.116015 9 6 0 0.907656 4.964186 -1.118524 10 6 0 1.531409 5.520944 -0.000980 11 6 0 1.779168 4.723046 1.117024 12 6 0 1.408351 3.378463 1.115332 13 1 0 1.611439 2.761538 1.986051 14 1 0 2.264358 5.146279 1.992829 15 1 0 1.822077 6.568206 -0.001344 16 1 0 0.709963 5.576419 -1.994691 17 1 0 0.040428 3.196442 -1.986460 18 6 0 -2.042221 2.077783 0.000921 19 6 0 -2.869917 2.271973 -1.114436 20 6 0 -3.846218 3.268082 -1.115570 21 6 0 -4.016371 4.085418 0.002927 22 6 0 -3.200844 3.900351 1.120384 23 6 0 -2.221278 2.907500 1.117294 24 1 0 -1.584755 2.774362 1.987388 25 1 0 -3.324688 4.531254 1.996852 26 1 0 -4.778374 4.860395 0.003717 27 1 0 -4.475801 3.403485 -1.991283 28 1 0 -2.748377 1.634281 -1.985405 29 6 0 -2.820236 -0.729446 -0.000430 30 6 0 -3.629051 -0.471105 1.115683 31 6 0 -4.978790 -0.822619 1.117285 32 6 0 -5.546076 -1.434730 -0.001432 33 6 0 -4.752335 -1.694707 -1.119668 34 6 0 -3.401461 -1.347495 -1.117075 35 1 0 -2.787714 -1.560092 -1.987770 36 1 0 -5.183781 -2.171061 -1.996319 37 1 0 -6.598282 -1.706947 -0.001816 38 1 0 -5.587708 -0.615479 1.993579 39 1 0 -3.195962 0.012229 1.986772 40 6 0 -0.778378 -2.807160 -0.000430 41 6 0 -0.532482 -3.619644 -1.116798 42 6 0 -0.907445 -4.963033 -1.119959 43 6 0 -1.530817 -5.520535 -0.002578 44 6 0 -1.778486 -4.723319 1.115927 45 6 0 -1.407935 -3.378650 1.114901 46 1 0 -1.610816 -2.762262 1.986064 47 1 0 -2.263356 -5.147159 1.991620 48 1 0 -1.821265 -6.567855 -0.003436 49 1 0 -0.709750 -5.574758 -1.996477 50 1 0 -0.040634 -3.194540 -1.987020 51 6 0 2.041905 -2.077706 0.001814 52 6 0 2.220845 -2.907488 1.118149 53 6 0 3.200125 -3.900632 1.121217 54 6 0 4.015550 -4.085978 0.003749 55 6 0 3.845586 -3.268579 -1.114723 56 6 0 2.869570 -2.272193 -1.113553 57 1 0 2.748218 -1.634563 -1.984557 58 1 0 4.475084 -3.404179 -1.990472 59 1 0 4.777312 -4.861193 0.004501 60 1 0 3.323825 -4.531533 1.997706 61 1 0 1.584532 -2.774138 1.988351 62 6 0 2.820377 0.729325 -0.000531 63 6 0 3.401067 1.347220 -1.117541 64 6 0 4.751983 1.694231 -1.120955 65 6 0 5.546334 1.434194 -0.003169 66 6 0 4.979631 0.822103 1.115868 67 6 0 3.629863 0.470738 1.115053 68 1 0 3.197224 -0.012559 1.986376 69 1 0 5.589052 0.614855 1.991786 70 1 0 6.598568 1.706303 -0.004146 71 1 0 5.182956 2.170502 -1.997883 72 1 0 2.786828 1.559851 -1.987877 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0970977 0.0970904 0.0531995 Standard basis: 6-31G(d) (6D, 7F) There are 690 symmetry adapted cartesian basis functions of A symmetry. There are 690 symmetry adapted basis functions of A symmetry. 690 basis functions, 1296 primitive gaussians, 690 cartesian basis functions 141 alpha electrons 141 beta electrons nuclear repulsion energy 4602.0667115574 Hartrees. NAtoms= 72 NActive= 72 NUniq= 72 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 690 RedAO= T EigKep= 1.37D-04 NBF= 690 NBsUse= 690 1.00D-06 EigRej= -1.00D+00 NBFU= 690 Initial guess from the checkpoint file: "/scratch/webmo-5066/610743/Gau-11051.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.987136 0.000020 -0.000047 0.159885 Ang= 18.40 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1618.55043068 A.U. after 10 cycles NFock= 10 Conv=0.63D-08 -V/T= 2.0099 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000047521 -0.000011724 -0.000010042 2 6 -0.000031428 0.000014241 0.000082932 3 6 0.000005678 -0.000011624 0.000054549 4 6 0.000032190 -0.000015263 -0.000000058 5 6 -0.000018981 -0.000039736 -0.000063735 6 6 -0.000020306 -0.000001857 0.000018397 7 6 -0.000006490 0.000004626 -0.000082112 8 6 -0.000056762 -0.000055238 0.000040105 9 6 0.000013749 0.000024129 -0.000008751 10 6 -0.000005238 -0.000013965 -0.000031910 11 6 0.000004047 -0.000006958 0.000030563 12 6 0.000024764 0.000027900 0.000030720 13 1 -0.000004069 0.000004985 0.000018290 14 1 0.000001798 0.000007388 0.000009046 15 1 -0.000001194 0.000001151 0.000009393 16 1 0.000001322 -0.000005885 0.000011168 17 1 0.000026988 0.000028719 0.000046240 18 6 0.000004360 0.000027217 -0.000007277 19 6 -0.000003693 -0.000011416 0.000000140 20 6 -0.000020496 -0.000000341 0.000012873 21 6 0.000018340 -0.000003491 -0.000010973 22 6 -0.000004538 -0.000014784 -0.000017113 23 6 0.000007070 0.000046240 0.000005770 24 1 -0.000007856 -0.000019247 0.000006342 25 1 0.000000778 0.000006890 0.000002970 26 1 -0.000006130 -0.000001493 0.000005577 27 1 -0.000010237 -0.000008342 0.000003994 28 1 -0.000006022 -0.000001575 0.000002001 29 6 0.000020220 0.000024944 0.000015353 30 6 0.000009142 0.000004911 -0.000008401 31 6 -0.000008451 -0.000019554 0.000000139 32 6 0.000012483 0.000012235 0.000006617 33 6 -0.000017164 0.000004406 -0.000008298 34 6 0.000030629 -0.000009978 0.000023417 35 1 0.000000689 0.000009487 -0.000005106 36 1 -0.000005052 -0.000009099 -0.000004408 37 1 -0.000007320 0.000000579 -0.000003093 38 1 -0.000007557 0.000009166 0.000000288 39 1 0.000001422 -0.000013309 -0.000003718 40 6 -0.000014633 0.000014775 0.000066411 41 6 0.000030004 -0.000043160 -0.000005548 42 6 -0.000012749 0.000036773 -0.000001857 43 6 0.000008491 -0.000003447 0.000037069 44 6 -0.000003482 -0.000021403 -0.000038304 45 6 -0.000021332 0.000006533 -0.000029237 46 1 0.000007324 0.000007785 -0.000015623 47 1 -0.000001451 0.000005252 -0.000012229 48 1 -0.000000491 0.000000228 -0.000008329 49 1 -0.000000444 -0.000006614 -0.000006992 50 1 -0.000010722 0.000009438 -0.000030348 51 6 -0.000046633 0.000051030 -0.000025196 52 6 0.000005335 0.000024801 -0.000027339 53 6 0.000005554 -0.000012319 0.000020973 54 6 -0.000018941 0.000002580 0.000010526 55 6 0.000023682 -0.000001505 -0.000011948 56 6 0.000004945 -0.000021908 0.000016721 57 1 0.000014532 0.000006702 -0.000018034 58 1 0.000011721 -0.000011624 -0.000003274 59 1 0.000005687 -0.000005064 -0.000005270 60 1 0.000001948 0.000005189 -0.000004879 61 1 0.000016984 -0.000024964 0.000001361 62 6 -0.000024167 0.000011418 -0.000070131 63 6 -0.000031331 -0.000017340 -0.000029362 64 6 0.000014553 0.000004222 0.000004835 65 6 -0.000012854 0.000008746 -0.000004626 66 6 -0.000001190 -0.000011606 0.000003860 67 6 0.000017675 0.000006059 -0.000000688 68 1 -0.000002667 -0.000016942 0.000010407 69 1 0.000009194 0.000007594 -0.000002445 70 1 0.000007722 0.000001292 0.000003205 71 1 0.000001223 -0.000008499 0.000006392 72 1 0.000002306 0.000011641 -0.000001991 ------------------------------------------------------------------- Cartesian Forces: Max 0.000082932 RMS 0.000020803 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000089835 RMS 0.000017873 Search for a local minimum. Step number 43 out of a maximum of 406 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 19 20 21 22 23 24 25 26 27 29 30 31 32 33 28 34 35 36 37 38 39 40 41 42 43 DE= -5.03D-05 DEPred=-3.03D-05 R= 1.66D+00 TightC=F SS= 1.41D+00 RLast= 3.71D-02 DXNew= 1.4142D-01 1.1121D-01 Trust test= 1.66D+00 RLast= 3.71D-02 DXMaxT set to 1.11D-01 ITU= 1 1 -1 -1 1 -1 1 -1 1 0 1 -1 1 -1 -1 1 1 -1 -1 1 ITU= 0 1 0 1 -1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 0 1 0 Eigenvalues --- 0.00653 0.00870 0.01190 0.01312 0.01720 Eigenvalues --- 0.02019 0.02039 0.02239 0.02386 0.02477 Eigenvalues --- 0.02578 0.02611 0.02638 0.02655 0.02684 Eigenvalues --- 0.02698 0.02735 0.02738 0.02744 0.02757 Eigenvalues --- 0.02764 0.02769 0.02784 0.02787 0.02790 Eigenvalues --- 0.02793 0.02800 0.02804 0.02810 0.02816 Eigenvalues --- 0.02820 0.02824 0.02830 0.02835 0.02840 Eigenvalues --- 0.02848 0.02854 0.02855 0.02858 0.02860 Eigenvalues --- 0.02862 0.02862 0.02864 0.02866 0.02866 Eigenvalues --- 0.02868 0.02869 0.02870 0.02871 0.02874 Eigenvalues --- 0.02877 0.02879 0.02880 0.02884 0.02884 Eigenvalues --- 0.02888 0.02889 0.02891 0.02898 0.02911 Eigenvalues --- 0.02918 0.02947 0.02967 0.02979 0.03047 Eigenvalues --- 0.03120 0.03330 0.04315 0.05167 0.14777 Eigenvalues --- 0.15565 0.15730 0.15792 0.15836 0.15941 Eigenvalues --- 0.15966 0.15972 0.15978 0.15990 0.15994 Eigenvalues --- 0.15997 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16001 0.16002 Eigenvalues --- 0.16003 0.16005 0.16006 0.16011 0.16025 Eigenvalues --- 0.16033 0.16056 0.16220 0.16402 0.20743 Eigenvalues --- 0.21383 0.21713 0.21803 0.21906 0.21988 Eigenvalues --- 0.21994 0.21996 0.22000 0.22004 0.22028 Eigenvalues --- 0.22035 0.22119 0.22274 0.22759 0.22991 Eigenvalues --- 0.23478 0.23525 0.23564 0.23710 0.23918 Eigenvalues --- 0.24175 0.24292 0.24643 0.24981 0.25023 Eigenvalues --- 0.25391 0.25880 0.26010 0.29291 0.32969 Eigenvalues --- 0.33138 0.33158 0.33175 0.33198 0.33213 Eigenvalues --- 0.33236 0.33244 0.33254 0.33260 0.33264 Eigenvalues --- 0.33265 0.33270 0.33273 0.33275 0.33280 Eigenvalues --- 0.33286 0.33286 0.33297 0.33306 0.33328 Eigenvalues --- 0.33338 0.33341 0.33406 0.33477 0.33495 Eigenvalues --- 0.33614 0.33746 0.34416 0.35305 0.37618 Eigenvalues --- 0.41101 0.42597 0.44806 0.47717 0.48851 Eigenvalues --- 0.49520 0.49820 0.49976 0.50046 0.50110 Eigenvalues --- 0.50193 0.50225 0.50267 0.50373 0.50691 Eigenvalues --- 0.50715 0.51195 0.51801 0.52173 0.53113 Eigenvalues --- 0.53975 0.54133 0.54454 0.55171 0.55240 Eigenvalues --- 0.55426 0.55473 0.55688 0.55815 0.56180 Eigenvalues --- 0.56234 0.56327 0.56336 0.56417 0.56505 Eigenvalues --- 0.56617 0.56679 0.56717 0.56738 0.56756 Eigenvalues --- 0.56890 0.56942 0.57037 0.57204 0.57208 Eigenvalues --- 0.57410 0.58239 0.59160 0.61494 0.67063 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 43 42 41 40 39 38 37 36 35 34 RFO step: Lambda=-5.81963784D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: -0.02277 -0.04008 0.01013 0.94549 -0.02699 RFO-DIIS coefs: 0.13421 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00195614 RMS(Int)= 0.00000045 Iteration 2 RMS(Cart)= 0.00000106 RMS(Int)= 0.00000006 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66934 0.00004 0.00016 -0.00005 0.00010 2.66944 R2 2.66956 -0.00008 -0.00017 0.00004 -0.00013 2.66943 R3 2.83557 0.00005 0.00023 -0.00008 0.00015 2.83573 R4 2.66939 0.00003 0.00005 -0.00004 0.00002 2.66940 R5 2.83588 -0.00004 -0.00018 0.00004 -0.00013 2.83574 R6 2.66926 0.00005 0.00022 -0.00006 0.00016 2.66943 R7 2.83586 -0.00004 -0.00017 0.00005 -0.00013 2.83574 R8 2.66938 0.00002 0.00008 -0.00001 0.00007 2.66945 R9 2.83569 0.00003 0.00009 -0.00005 0.00004 2.83573 R10 2.66955 -0.00005 -0.00017 0.00002 -0.00015 2.66939 R11 2.83582 -0.00003 -0.00010 0.00003 -0.00007 2.83574 R12 2.83588 -0.00007 -0.00021 0.00007 -0.00015 2.83573 R13 2.65033 -0.00009 -0.00027 0.00007 -0.00019 2.65014 R14 2.65032 -0.00008 -0.00026 0.00008 -0.00019 2.65013 R15 2.63567 0.00000 0.00003 -0.00001 0.00003 2.63570 R16 2.05263 0.00005 0.00021 -0.00006 0.00016 2.05279 R17 2.63747 0.00003 0.00011 -0.00004 0.00007 2.63754 R18 2.05414 -0.00001 -0.00005 0.00001 -0.00003 2.05411 R19 2.63748 0.00003 0.00010 -0.00003 0.00007 2.63755 R20 2.05385 -0.00001 -0.00004 0.00001 -0.00003 2.05382 R21 2.63575 -0.00003 -0.00008 0.00003 -0.00005 2.63570 R22 2.05413 -0.00001 -0.00003 0.00001 -0.00003 2.05411 R23 2.05276 0.00001 0.00002 -0.00000 0.00002 2.05278 R24 2.65021 -0.00004 -0.00012 0.00004 -0.00009 2.65012 R25 2.65019 -0.00002 -0.00008 0.00002 -0.00006 2.65013 R26 2.63574 -0.00002 -0.00006 0.00002 -0.00004 2.63570 R27 2.05278 0.00000 -0.00000 -0.00000 -0.00000 2.05278 R28 2.63752 0.00001 0.00004 -0.00001 0.00003 2.63755 R29 2.05414 -0.00001 -0.00005 0.00001 -0.00004 2.05411 R30 2.63754 -0.00000 0.00002 -0.00001 0.00001 2.63755 R31 2.05385 -0.00001 -0.00003 0.00001 -0.00002 2.05382 R32 2.63568 0.00000 0.00002 -0.00000 0.00002 2.63570 R33 2.05413 -0.00001 -0.00003 0.00001 -0.00003 2.05411 R34 2.05273 0.00002 0.00009 -0.00003 0.00006 2.05278 R35 2.65009 0.00001 0.00006 0.00000 0.00006 2.65015 R36 2.65014 0.00001 -0.00000 0.00001 0.00001 2.65015 R37 2.63572 -0.00001 -0.00002 0.00000 -0.00002 2.63570 R38 2.05275 0.00001 0.00005 -0.00001 0.00004 2.05278 R39 2.63752 0.00001 0.00004 -0.00002 0.00002 2.63754 R40 2.05414 -0.00001 -0.00004 0.00001 -0.00003 2.05411 R41 2.63755 -0.00000 0.00000 -0.00001 -0.00001 2.63754 R42 2.05385 -0.00001 -0.00003 0.00001 -0.00003 2.05382 R43 2.63576 -0.00003 -0.00009 0.00002 -0.00006 2.63570 R44 2.05414 -0.00001 -0.00004 0.00001 -0.00003 2.05411 R45 2.05276 0.00001 0.00004 -0.00002 0.00002 2.05278 R46 2.65025 -0.00005 -0.00016 0.00005 -0.00011 2.65014 R47 2.65027 -0.00007 -0.00022 0.00007 -0.00015 2.65012 R48 2.63568 0.00000 0.00003 -0.00001 0.00002 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-0.00005 D137 0.00242 0.00000 0.00000 -0.00001 -0.00001 0.00241 D138 -3.14156 -0.00000 -0.00004 -0.00000 -0.00005 3.14158 D139 -3.13918 0.00000 0.00001 0.00001 0.00002 -3.13917 D140 0.00002 -0.00000 -0.00003 0.00001 -0.00002 0.00000 D141 -0.00481 -0.00000 -0.00011 0.00001 -0.00010 -0.00491 D142 3.13331 -0.00001 -0.00031 0.00005 -0.00026 3.13305 D143 3.13916 0.00000 -0.00006 0.00000 -0.00006 3.13909 D144 -0.00591 -0.00000 -0.00026 0.00005 -0.00022 -0.00613 D145 -3.13899 -0.00001 -0.00026 0.00002 -0.00025 -3.13924 D146 0.00617 -0.00000 -0.00016 -0.00001 -0.00017 0.00600 D147 0.00247 -0.00000 -0.00013 0.00002 -0.00011 0.00237 D148 -3.13555 0.00000 -0.00003 0.00000 -0.00003 -3.13558 D149 -3.13930 0.00000 0.00018 0.00002 0.00020 -3.13910 D150 0.00589 0.00000 0.00024 0.00004 0.00028 0.00618 D151 0.00242 -0.00000 0.00005 0.00001 0.00006 0.00248 D152 -3.13557 0.00000 0.00011 0.00003 0.00014 -3.13543 D153 -0.00494 0.00000 0.00014 -0.00004 0.00010 -0.00484 D154 3.13911 0.00000 0.00010 -0.00002 0.00008 3.13920 D155 3.13307 0.00000 0.00004 -0.00002 0.00002 3.13309 D156 -0.00606 -0.00000 0.00001 0.00000 0.00001 -0.00606 D157 0.00247 -0.00000 -0.00007 0.00003 -0.00004 0.00243 D158 -3.13909 -0.00000 -0.00013 0.00005 -0.00008 -3.13917 D159 3.14159 -0.00000 -0.00004 0.00001 -0.00003 3.14156 D160 0.00003 -0.00000 -0.00009 0.00002 -0.00007 -0.00003 D161 0.00239 0.00000 -0.00000 -0.00000 -0.00000 0.00238 D162 -3.14156 -0.00000 -0.00006 -0.00001 -0.00006 3.14157 D163 -3.13924 0.00000 0.00005 -0.00002 0.00003 -3.13921 D164 0.00000 0.00000 -0.00001 -0.00002 -0.00002 -0.00002 D165 -0.00487 0.00000 0.00001 -0.00002 -0.00001 -0.00488 D166 3.13311 0.00000 -0.00004 -0.00004 -0.00009 3.13302 D167 3.13906 0.00000 0.00007 -0.00001 0.00005 3.13911 D168 -0.00615 0.00000 0.00001 -0.00004 -0.00003 -0.00618 D169 -3.13927 0.00000 0.00009 0.00003 0.00012 -3.13915 D170 0.00617 -0.00000 -0.00014 0.00002 -0.00012 0.00605 D171 0.00225 0.00000 0.00019 -0.00002 0.00017 0.00242 D172 -3.13550 0.00000 -0.00003 -0.00003 -0.00007 -3.13556 D173 -3.13910 0.00000 -0.00009 -0.00003 -0.00012 -3.13923 D174 0.00613 0.00000 -0.00010 -0.00003 -0.00014 0.00600 D175 0.00256 -0.00000 -0.00019 0.00002 -0.00017 0.00239 D176 -3.13538 -0.00000 -0.00021 0.00002 -0.00019 -3.13557 D177 -0.00479 -0.00000 -0.00004 0.00000 -0.00004 -0.00483 D178 3.13927 -0.00000 -0.00016 0.00001 -0.00015 3.13912 D179 3.13294 0.00000 0.00019 0.00001 0.00020 3.13314 D180 -0.00619 0.00000 0.00007 0.00002 0.00009 -0.00610 D181 0.00248 -0.00000 -0.00011 0.00002 -0.00009 0.00238 D182 -3.13918 0.00000 -0.00003 0.00000 -0.00003 -3.13921 D183 -3.14159 -0.00000 0.00000 0.00001 0.00001 -3.14158 D184 -0.00006 0.00000 0.00008 -0.00000 0.00008 0.00002 D185 0.00230 0.00000 0.00011 -0.00002 0.00009 0.00239 D186 3.14149 0.00000 0.00015 -0.00002 0.00012 -3.14157 D187 -3.13923 0.00000 0.00003 -0.00000 0.00003 -3.13920 D188 -0.00004 0.00000 0.00007 -0.00001 0.00006 0.00002 D189 -0.00486 -0.00000 0.00004 -0.00000 0.00004 -0.00482 D190 3.13307 -0.00000 0.00006 -0.00000 0.00006 3.13313 D191 3.13912 0.00000 0.00001 0.00000 0.00001 3.13913 D192 -0.00613 -0.00000 0.00002 0.00000 0.00003 -0.00610 Item Value Threshold Converged? Maximum Force 0.000090 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.008953 0.001800 NO RMS Displacement 0.001956 0.001200 NO Predicted change in Energy=-2.559889D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C42H30 Framework group C1[X(C42H30)] Deg. of freedom 210 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.069325 1.410933 0.000054 2 6 0 1.187205 0.765490 0.000082 3 6 0 1.256503 -0.645396 0.000113 4 6 0 0.069301 -1.410893 0.000066 5 6 0 -1.187229 -0.765446 0.000075 6 6 0 -1.256530 0.645435 0.000099 7 6 0 -2.591328 1.331094 0.000161 8 6 0 -3.437160 1.255845 -1.115910 9 6 0 -4.676831 1.895020 -1.117895 10 6 0 -5.095978 2.617347 0.000415 11 6 0 -4.264513 2.697450 1.118589 12 6 0 -3.022755 2.062338 1.116337 13 1 0 -2.377358 2.135493 1.987042 14 1 0 -4.580919 3.257310 1.994937 15 1 0 -6.062780 3.113838 0.000522 16 1 0 -5.316358 1.826027 -1.994128 17 1 0 -3.120766 0.688737 -1.986717 18 6 0 -2.448417 -1.578612 0.000090 19 6 0 -2.806083 -2.348716 -1.116018 20 6 0 -3.979537 -3.102593 -1.118162 21 6 0 -4.814803 -3.104352 0.000048 22 6 0 -4.468488 -2.344309 1.118290 23 6 0 -3.297492 -1.586613 1.116203 24 1 0 -3.038184 -0.991181 1.986973 25 1 0 -5.111666 -2.338317 1.994548 26 1 0 -5.728243 -3.693283 0.000026 27 1 0 -4.239527 -3.690869 -1.994449 28 1 0 -2.156638 -2.358289 -1.986730 29 6 0 0.142953 -2.909689 -0.000128 30 6 0 -0.275327 -3.649267 1.115573 31 6 0 -0.204612 -5.042224 1.117437 32 6 0 0.281173 -5.721944 -0.000619 33 6 0 0.697946 -4.997468 -1.118425 34 6 0 0.631728 -3.604293 -1.116078 35 1 0 0.965180 -3.046526 -1.986551 36 1 0 1.077950 -5.516587 -1.994585 37 1 0 0.334525 -6.807468 -0.000811 38 1 0 -0.531864 -5.596411 1.993408 39 1 0 -0.661836 -3.127177 1.986233 40 6 0 2.591302 -1.331062 0.000148 41 6 0 3.437101 -1.255839 -1.115950 42 6 0 4.676755 -1.895044 -1.117963 43 6 0 5.095915 -2.617372 0.000343 44 6 0 4.264482 -2.697446 1.118542 45 6 0 3.022737 -2.062303 1.116318 46 1 0 2.377355 -2.135441 1.987036 47 1 0 4.580898 -3.257310 1.994884 48 1 0 6.062705 -3.113888 0.000425 49 1 0 5.316262 -1.826077 -1.994213 50 1 0 3.120689 -0.688733 -1.986751 51 6 0 2.448413 1.578626 0.000107 52 6 0 3.297570 1.586443 1.116160 53 6 0 4.468611 2.344069 1.118244 54 6 0 4.814891 3.104216 0.000061 55 6 0 3.979536 3.102644 -1.118082 56 6 0 2.806034 2.348840 -1.115937 57 1 0 2.156514 2.358567 -1.986592 58 1 0 4.239493 3.691002 -1.994324 59 1 0 5.728373 3.693080 0.000031 60 1 0 5.111851 2.337938 1.994456 61 1 0 3.038280 0.990939 1.986885 62 6 0 -0.142973 2.909726 -0.000136 63 6 0 -0.631808 3.604346 -1.116054 64 6 0 -0.697984 4.997521 -1.118396 65 6 0 -0.281119 5.721988 -0.000617 66 6 0 0.204718 5.042256 1.117406 67 6 0 0.275396 3.649296 1.115537 68 1 0 0.661968 3.127198 1.986164 69 1 0 0.532039 5.596432 1.993359 70 1 0 -0.334441 6.807514 -0.000810 71 1 0 -1.078027 5.516653 -1.994532 72 1 0 -0.965335 3.046588 -1.986504 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0970994 0.0970955 0.0532017 Standard basis: 6-31G(d) (6D, 7F) There are 690 symmetry adapted cartesian basis functions of A symmetry. There are 690 symmetry adapted basis functions of A symmetry. 690 basis functions, 1296 primitive gaussians, 690 cartesian basis functions 141 alpha electrons 141 beta electrons nuclear repulsion energy 4602.1351773729 Hartrees. NAtoms= 72 NActive= 72 NUniq= 72 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 690 RedAO= T EigKep= 1.37D-04 NBF= 690 NBsUse= 690 1.00D-06 EigRej= -1.00D+00 NBFU= 690 Initial guess from the checkpoint file: "/scratch/webmo-5066/610743/Gau-11051.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.775440 -0.000003 0.000014 -0.631421 Ang= -78.31 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1618.55041082 A.U. after 7 cycles NFock= 7 Conv=0.83D-08 -V/T= 2.0099 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003167 0.000004052 0.000018263 2 6 -0.000017686 -0.000002604 -0.000007104 3 6 0.000011597 0.000011566 0.000001553 4 6 -0.000003169 -0.000000538 -0.000019421 5 6 0.000020285 -0.000002439 0.000010225 6 6 -0.000012998 0.000011028 -0.000003481 7 6 0.000004863 0.000001785 0.000007092 8 6 0.000007642 -0.000008662 0.000001743 9 6 0.000003934 0.000001424 0.000002773 10 6 0.000002174 -0.000003743 0.000001633 11 6 -0.000002385 0.000007971 -0.000004771 12 6 -0.000008819 0.000003660 -0.000007375 13 1 0.000001796 -0.000007704 -0.000001936 14 1 -0.000000899 0.000000097 -0.000001310 15 1 0.000000391 -0.000000113 -0.000000476 16 1 0.000000228 0.000000074 -0.000001018 17 1 0.000000261 0.000001569 -0.000002092 18 6 0.000003486 -0.000008264 -0.000006561 19 6 -0.000006138 0.000004994 -0.000006370 20 6 0.000000179 0.000000635 0.000011261 21 6 -0.000002941 0.000003755 -0.000000463 22 6 0.000005714 -0.000004756 0.000005898 23 6 -0.000003634 -0.000000006 -0.000007113 24 1 -0.000006031 0.000003079 -0.000002368 25 1 0.000001327 -0.000000801 0.000001303 26 1 -0.000000000 0.000000193 -0.000001264 27 1 0.000001130 -0.000000256 -0.000000373 28 1 0.000000124 0.000002344 0.000002841 29 6 0.000004837 -0.000003972 0.000019302 30 6 -0.000002897 0.000002162 -0.000002850 31 6 -0.000004380 -0.000005801 0.000001680 32 6 0.000001571 -0.000003069 0.000003679 33 6 -0.000002095 0.000005026 -0.000000980 34 6 0.000002918 -0.000003474 -0.000009119 35 1 -0.000003578 -0.000001506 0.000005838 36 1 -0.000000530 0.000000483 0.000000527 37 1 0.000000513 -0.000000025 0.000000698 38 1 0.000000513 -0.000000229 -0.000001330 39 1 -0.000001418 0.000004051 -0.000004604 40 6 -0.000003720 0.000000449 -0.000011793 41 6 -0.000007855 -0.000009179 0.000000263 42 6 -0.000003800 0.000000373 -0.000002141 43 6 -0.000003211 -0.000002225 -0.000000186 44 6 0.000003518 0.000007714 0.000000658 45 6 0.000010582 0.000004074 0.000009309 46 1 -0.000002932 -0.000006256 0.000004754 47 1 0.000000836 0.000000377 0.000001312 48 1 -0.000000380 -0.000000103 0.000000461 49 1 -0.000000225 0.000000433 0.000000766 50 1 -0.000000379 0.000002406 0.000001801 51 6 -0.000001099 -0.000007306 0.000007489 52 6 0.000000835 0.000002923 0.000004645 53 6 -0.000005940 -0.000006747 -0.000004326 54 6 0.000003447 0.000003308 -0.000000125 55 6 0.000000675 -0.000001506 -0.000011841 56 6 0.000005065 0.000006440 0.000005029 57 1 0.000000249 0.000001547 -0.000002226 58 1 -0.000001571 -0.000000324 0.000000604 59 1 -0.000000248 0.000000235 0.000000954 60 1 -0.000001738 -0.000000640 -0.000000787 61 1 0.000006382 0.000003330 0.000002313 62 6 -0.000007979 -0.000008642 -0.000018726 63 6 -0.000001164 -0.000001175 0.000011050 64 6 0.000001167 0.000004115 -0.000001032 65 6 -0.000001350 -0.000002409 -0.000003536 66 6 0.000005157 -0.000007163 0.000000712 67 6 0.000001679 0.000002135 0.000002986 68 1 0.000002197 0.000004870 0.000002422 69 1 -0.000000664 0.000000348 0.000001472 70 1 -0.000000586 -0.000000315 -0.000000597 71 1 0.000000818 0.000000262 -0.000000715 72 1 0.000003190 -0.000003332 -0.000004897 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020285 RMS 0.000005375 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000031062 RMS 0.000005548 Search for a local minimum. Step number 44 out of a maximum of 406 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 19 20 21 22 23 24 25 26 27 29 30 31 32 33 28 34 35 36 37 38 39 40 41 42 43 44 DE= 1.99D-05 DEPred=-2.56D-07 R=-7.76D+01 Trust test=-7.76D+01 RLast= 5.60D-03 DXMaxT set to 5.56D-02 ITU= -1 1 1 -1 -1 1 -1 1 -1 1 0 1 -1 1 -1 -1 1 1 -1 -1 ITU= 1 0 1 0 1 -1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 0 1 0 Eigenvalues --- 0.00000 0.00671 0.01179 0.01303 0.01476 Eigenvalues --- 0.01830 0.02049 0.02331 0.02363 0.02487 Eigenvalues --- 0.02558 0.02618 0.02654 0.02659 0.02685 Eigenvalues --- 0.02708 0.02732 0.02739 0.02753 0.02758 Eigenvalues --- 0.02766 0.02782 0.02787 0.02788 0.02790 Eigenvalues --- 0.02793 0.02802 0.02806 0.02809 0.02818 Eigenvalues --- 0.02822 0.02824 0.02831 0.02836 0.02839 Eigenvalues --- 0.02850 0.02854 0.02857 0.02859 0.02860 Eigenvalues --- 0.02860 0.02863 0.02864 0.02865 0.02866 Eigenvalues --- 0.02867 0.02869 0.02870 0.02871 0.02873 Eigenvalues --- 0.02875 0.02878 0.02879 0.02883 0.02886 Eigenvalues --- 0.02887 0.02890 0.02896 0.02899 0.02918 Eigenvalues --- 0.02919 0.02934 0.02978 0.03071 0.03122 Eigenvalues --- 0.03311 0.03362 0.04066 0.07835 0.14355 Eigenvalues --- 0.15398 0.15631 0.15822 0.15842 0.15913 Eigenvalues --- 0.15951 0.15966 0.15981 0.15991 0.15991 Eigenvalues --- 0.15996 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16001 0.16003 Eigenvalues --- 0.16004 0.16005 0.16006 0.16016 0.16022 Eigenvalues --- 0.16036 0.16054 0.16156 0.16552 0.19412 Eigenvalues --- 0.21051 0.21611 0.21681 0.21936 0.21986 Eigenvalues --- 0.21993 0.21997 0.22002 0.22005 0.22022 Eigenvalues --- 0.22077 0.22108 0.22128 0.22597 0.23011 Eigenvalues --- 0.23459 0.23485 0.23584 0.23613 0.23944 Eigenvalues --- 0.24251 0.24530 0.24662 0.24865 0.25035 Eigenvalues --- 0.25473 0.25879 0.26832 0.32466 0.33085 Eigenvalues --- 0.33137 0.33158 0.33178 0.33192 0.33214 Eigenvalues --- 0.33237 0.33244 0.33257 0.33258 0.33263 Eigenvalues --- 0.33265 0.33266 0.33273 0.33275 0.33279 Eigenvalues --- 0.33285 0.33288 0.33295 0.33312 0.33328 Eigenvalues --- 0.33338 0.33367 0.33416 0.33486 0.33583 Eigenvalues --- 0.33694 0.33840 0.34981 0.36620 0.37644 Eigenvalues --- 0.40588 0.43195 0.44493 0.47481 0.48846 Eigenvalues --- 0.49501 0.49887 0.49949 0.50046 0.50105 Eigenvalues --- 0.50202 0.50225 0.50317 0.50376 0.50442 Eigenvalues --- 0.50836 0.51443 0.51985 0.52342 0.53296 Eigenvalues --- 0.53831 0.54290 0.54870 0.54923 0.55316 Eigenvalues --- 0.55441 0.55489 0.55622 0.55840 0.56196 Eigenvalues --- 0.56266 0.56339 0.56388 0.56467 0.56524 Eigenvalues --- 0.56630 0.56694 0.56712 0.56740 0.56840 Eigenvalues --- 0.56894 0.56951 0.56964 0.57195 0.57210 Eigenvalues --- 0.57340 0.58175 0.59816 0.61729 0.75411 Eigenvalue 1 is 4.14D-06 Eigenvector: D33 D34 D35 D36 D40 1 0.25797 0.25172 0.23365 0.22740 0.21486 D17 D16 D39 D12 D30 1 0.21419 0.20959 0.20882 0.20050 -0.19329 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 44 43 42 41 40 39 38 37 36 35 RFO step: Lambda=-2.16156931D-06. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 10 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations DidBck=F Rises=T En-DIIS coefs: 1.00000 0.00000 0.00000 0.00000 0.00000 En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.05726067 RMS(Int)= 0.00039144 Iteration 2 RMS(Cart)= 0.00082567 RMS(Int)= 0.00000533 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000533 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66944 -0.00000 0.00000 0.00135 0.00135 2.67079 R2 2.66943 0.00000 0.00000 0.00092 0.00092 2.67035 R3 2.83573 0.00000 0.00000 -0.00035 -0.00035 2.83538 R4 2.66940 0.00001 0.00000 -0.00001 -0.00001 2.66939 R5 2.83574 -0.00000 0.00000 0.00041 0.00041 2.83615 R6 2.66943 0.00000 0.00000 -0.00058 -0.00058 2.66884 R7 2.83574 0.00000 0.00000 0.00017 0.00017 2.83591 R8 2.66945 -0.00000 0.00000 0.00221 0.00221 2.67165 R9 2.83573 0.00000 0.00000 -0.00098 -0.00098 2.83475 R10 2.66939 0.00001 0.00000 0.00090 0.00090 2.67029 R11 2.83574 -0.00000 0.00000 0.00015 0.00015 2.83589 R12 2.83573 0.00001 0.00000 0.00069 0.00069 2.83642 R13 2.65014 0.00000 0.00000 0.00087 0.00087 2.65101 R14 2.65013 0.00001 0.00000 0.00188 0.00188 2.65201 R15 2.63570 -0.00000 0.00000 -0.00009 -0.00009 2.63561 R16 2.05279 0.00000 0.00000 -0.00065 -0.00065 2.05213 R17 2.63754 -0.00000 0.00000 -0.00027 -0.00027 2.63727 R18 2.05411 0.00000 0.00000 -0.00006 -0.00006 2.05405 R19 2.63755 -0.00000 0.00000 -0.00039 -0.00039 2.63716 R20 2.05382 0.00000 0.00000 -0.00002 -0.00002 2.05380 R21 2.63570 0.00000 0.00000 0.00054 0.00054 2.63624 R22 2.05411 0.00000 0.00000 0.00001 0.00001 2.05412 R23 2.05278 0.00000 0.00000 -0.00032 -0.00032 2.05247 R24 2.65012 -0.00000 0.00000 0.00046 0.00046 2.65058 R25 2.65013 -0.00000 0.00000 -0.00004 -0.00004 2.65010 R26 2.63570 -0.00001 0.00000 -0.00007 -0.00007 2.63563 R27 2.05278 0.00000 0.00000 -0.00078 -0.00078 2.05200 R28 2.63755 0.00000 0.00000 0.00014 0.00014 2.63769 R29 2.05411 0.00000 0.00000 0.00005 0.00005 2.05416 R30 2.63755 0.00000 0.00000 0.00048 0.00048 2.63803 R31 2.05382 0.00000 0.00000 -0.00004 -0.00004 2.05378 R32 2.63570 0.00000 0.00000 0.00007 0.00007 2.63578 R33 2.05411 0.00000 0.00000 0.00001 0.00001 2.05412 R34 2.05278 0.00000 0.00000 0.00002 0.00002 2.05281 R35 2.65015 -0.00001 0.00000 0.00029 0.00029 2.65044 R36 2.65015 -0.00001 0.00000 0.00043 0.00043 2.65058 R37 2.63570 -0.00000 0.00000 -0.00044 -0.00044 2.63525 R38 2.05278 -0.00000 0.00000 -0.00036 -0.00036 2.05242 R39 2.63754 0.00000 0.00000 0.00015 0.00015 2.63769 R40 2.05411 0.00000 0.00000 -0.00002 -0.00002 2.05410 R41 2.63754 0.00001 0.00000 0.00017 0.00017 2.63772 R42 2.05382 0.00000 0.00000 0.00001 0.00001 2.05383 R43 2.63570 0.00000 0.00000 0.00041 0.00041 2.63611 R44 2.05411 0.00000 0.00000 -0.00000 -0.00000 2.05411 R45 2.05278 0.00000 0.00000 -0.00032 -0.00032 2.05246 R46 2.65014 0.00000 0.00000 0.00019 0.00019 2.65033 R47 2.65012 0.00001 0.00000 0.00170 0.00170 2.65183 R48 2.63570 -0.00000 0.00000 -0.00011 -0.00011 2.63559 R49 2.05279 0.00000 0.00000 -0.00047 -0.00047 2.05232 R50 2.63755 -0.00000 0.00000 -0.00013 -0.00013 2.63742 R51 2.05411 0.00000 0.00000 -0.00008 -0.00008 2.05403 R52 2.63755 -0.00000 0.00000 -0.00052 -0.00053 2.63702 R53 2.05382 0.00000 0.00000 -0.00003 -0.00003 2.05379 R54 2.63570 0.00000 0.00000 0.00073 0.00073 2.63643 R55 2.05411 0.00000 0.00000 0.00005 0.00005 2.05416 R56 2.05278 0.00000 0.00000 0.00005 0.00005 2.05283 R57 2.65014 -0.00000 0.00000 0.00009 0.00009 2.65023 R58 2.65012 0.00000 0.00000 -0.00045 -0.00045 2.64967 R59 2.63570 0.00000 0.00000 -0.00023 -0.00023 2.63548 R60 2.05278 0.00000 0.00000 -0.00014 -0.00014 2.05265 R61 2.63755 0.00000 0.00000 0.00080 0.00080 2.63835 R62 2.05411 0.00000 0.00000 0.00004 0.00004 2.05415 R63 2.63755 0.00000 0.00000 -0.00039 -0.00039 2.63716 R64 2.05382 0.00000 0.00000 -0.00006 -0.00006 2.05376 R65 2.63570 -0.00001 0.00000 0.00060 0.00060 2.63630 R66 2.05411 0.00000 0.00000 0.00011 0.00011 2.05422 R67 2.05278 0.00000 0.00000 -0.00087 -0.00087 2.05190 R68 2.65015 -0.00001 0.00000 0.00035 0.00035 2.65051 R69 2.65015 -0.00001 0.00000 -0.00006 -0.00006 2.65009 R70 2.63569 0.00000 0.00000 0.00018 0.00018 2.63587 R71 2.05278 0.00000 0.00000 -0.00039 -0.00039 2.05239 R72 2.63755 0.00001 0.00000 0.00047 0.00047 2.63802 R73 2.05411 0.00000 0.00000 0.00002 0.00002 2.05413 R74 2.63754 0.00000 0.00000 -0.00010 -0.00010 2.63744 R75 2.05382 0.00000 0.00000 0.00002 0.00002 2.05384 R76 2.63570 -0.00000 0.00000 -0.00001 -0.00001 2.63569 R77 2.05411 0.00000 0.00000 -0.00005 -0.00005 2.05406 R78 2.05278 -0.00000 0.00000 -0.00037 -0.00037 2.05241 A1 2.09436 0.00000 0.00000 0.00126 0.00123 2.09560 A2 2.09442 0.00000 0.00000 -0.00348 -0.00347 2.09095 A3 2.09440 -0.00001 0.00000 0.00222 0.00223 2.09663 A4 2.09440 -0.00000 0.00000 -0.00127 -0.00130 2.09310 A5 2.09441 -0.00000 0.00000 0.00323 0.00323 2.09764 A6 2.09438 0.00000 0.00000 -0.00197 -0.00197 2.09241 A7 2.09442 -0.00000 0.00000 0.00060 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0.00023 0.00264 D104 -3.13557 0.00000 0.00000 -0.00127 -0.00127 -3.13684 D105 -0.00482 -0.00000 0.00000 0.00100 0.00100 -0.00382 D106 3.13913 0.00000 0.00000 0.00186 0.00186 3.14100 D107 3.13315 -0.00000 0.00000 -0.00095 -0.00095 3.13220 D108 -0.00608 -0.00000 0.00000 -0.00008 -0.00009 -0.00616 D109 0.00239 -0.00000 0.00000 -0.00047 -0.00047 0.00191 D110 -3.13921 0.00000 0.00000 -0.00035 -0.00035 -3.13955 D111 -3.14158 -0.00000 0.00000 -0.00135 -0.00135 3.14026 D112 0.00002 -0.00000 0.00000 -0.00122 -0.00122 -0.00120 D113 0.00238 0.00000 0.00000 -0.00015 -0.00015 0.00223 D114 -3.14158 -0.00000 0.00000 0.00008 0.00008 -3.14149 D115 -3.13921 -0.00000 0.00000 -0.00028 -0.00028 -3.13949 D116 0.00002 -0.00000 0.00000 -0.00004 -0.00004 -0.00003 D117 -0.00482 0.00000 0.00000 0.00027 0.00027 -0.00455 D118 3.13314 -0.00000 0.00000 0.00179 0.00179 3.13493 D119 3.13913 0.00000 0.00000 0.00003 0.00003 3.13916 D120 -0.00609 -0.00000 0.00000 0.00155 0.00155 -0.00454 D121 -3.13929 -0.00000 0.00000 -0.01241 -0.01242 3.13148 D122 0.00601 0.00000 0.00000 -0.00817 -0.00818 -0.00217 D123 0.00237 -0.00000 0.00000 -0.00363 -0.00363 -0.00126 D124 -3.13552 -0.00000 0.00000 0.00060 0.00061 -3.13491 D125 -3.13903 -0.00000 0.00000 0.01018 0.01016 -3.12887 D126 0.00618 -0.00000 0.00000 0.00902 0.00901 0.01519 D127 0.00250 -0.00000 0.00000 0.00141 0.00141 0.00391 D128 -3.13548 -0.00000 0.00000 0.00025 0.00026 -3.13522 D129 -0.00485 0.00000 0.00000 0.00277 0.00277 -0.00207 D130 3.13919 0.00000 0.00000 0.00135 0.00135 3.14054 D131 3.13302 0.00000 0.00000 -0.00148 -0.00148 3.13154 D132 -0.00613 -0.00000 0.00000 -0.00290 -0.00291 -0.00903 D133 0.00242 -0.00000 0.00000 0.00037 0.00037 0.00279 D134 -3.13919 -0.00000 0.00000 -0.00202 -0.00202 -3.14121 D135 3.14156 0.00000 0.00000 0.00180 0.00180 -3.13983 D136 -0.00005 0.00000 0.00000 -0.00059 -0.00059 -0.00064 D137 0.00241 -0.00000 0.00000 -0.00258 -0.00258 -0.00016 D138 3.14158 -0.00000 0.00000 -0.00180 -0.00180 3.13978 D139 -3.13917 -0.00000 0.00000 -0.00019 -0.00018 -3.13935 D140 0.00000 0.00000 0.00000 0.00059 0.00059 0.00059 D141 -0.00491 0.00000 0.00000 0.00168 0.00168 -0.00324 D142 3.13305 0.00000 0.00000 0.00284 0.00284 3.13589 D143 3.13909 0.00000 0.00000 0.00091 0.00091 3.14000 D144 -0.00613 0.00000 0.00000 0.00207 0.00207 -0.00406 D145 -3.13924 0.00001 0.00000 -0.00488 -0.00490 3.13905 D146 0.00600 0.00001 0.00000 -0.00351 -0.00352 0.00247 D147 0.00237 0.00000 0.00000 -0.00094 -0.00094 0.00143 D148 -3.13558 0.00000 0.00000 0.00043 0.00044 -3.13515 D149 -3.13910 -0.00001 0.00000 0.00623 0.00622 -3.13288 D150 0.00618 -0.00000 0.00000 0.01080 0.01079 0.01696 D151 0.00248 -0.00000 0.00000 0.00229 0.00229 0.00477 D152 -3.13543 -0.00000 0.00000 0.00685 0.00685 -3.12858 D153 -0.00484 -0.00000 0.00000 -0.00239 -0.00240 -0.00724 D154 3.13920 -0.00000 0.00000 0.00066 0.00066 3.13986 D155 3.13309 -0.00000 0.00000 -0.00378 -0.00379 3.12931 D156 -0.00606 -0.00000 0.00000 -0.00073 -0.00073 -0.00679 D157 0.00243 0.00000 0.00000 0.00438 0.00438 0.00681 D158 -3.13917 0.00000 0.00000 0.00409 0.00409 -3.13507 D159 3.14156 -0.00000 0.00000 0.00131 0.00131 -3.14031 D160 -0.00003 -0.00000 0.00000 0.00102 0.00102 0.00099 D161 0.00238 -0.00000 0.00000 -0.00304 -0.00304 -0.00065 D162 3.14157 -0.00000 0.00000 -0.00273 -0.00273 3.13884 D163 -3.13921 -0.00000 0.00000 -0.00275 -0.00275 3.14123 D164 -0.00002 -0.00000 0.00000 -0.00244 -0.00244 -0.00246 D165 -0.00488 0.00000 0.00000 -0.00031 -0.00031 -0.00519 D166 3.13302 -0.00000 0.00000 -0.00490 -0.00491 3.12811 D167 3.13911 0.00000 0.00000 -0.00062 -0.00062 3.13849 D168 -0.00618 -0.00000 0.00000 -0.00521 -0.00522 -0.01139 D169 -3.13915 -0.00000 0.00000 0.00527 0.00527 -3.13388 D170 0.00605 0.00000 0.00000 0.00446 0.00447 0.01052 D171 0.00242 -0.00000 0.00000 -0.00027 -0.00027 0.00215 D172 -3.13556 0.00000 0.00000 -0.00107 -0.00107 -3.13664 D173 -3.13923 0.00000 0.00000 -0.00582 -0.00582 3.13814 D174 0.00600 0.00000 0.00000 -0.00133 -0.00133 0.00466 D175 0.00239 0.00000 0.00000 -0.00029 -0.00029 0.00210 D176 -3.13557 0.00000 0.00000 0.00420 0.00420 -3.13137 D177 -0.00483 0.00000 0.00000 0.00035 0.00036 -0.00447 D178 3.13912 0.00000 0.00000 -0.00006 -0.00006 3.13906 D179 3.13314 -0.00000 0.00000 0.00117 0.00117 3.13431 D180 -0.00610 -0.00000 0.00000 0.00075 0.00075 -0.00535 D181 0.00238 0.00000 0.00000 0.00011 0.00011 0.00250 D182 -3.13921 -0.00000 0.00000 -0.00021 -0.00021 -3.13941 D183 -3.14158 -0.00000 0.00000 0.00053 0.00053 -3.14104 D184 0.00002 -0.00000 0.00000 0.00021 0.00021 0.00023 D185 0.00239 -0.00000 0.00000 -0.00066 -0.00066 0.00173 D186 -3.14157 -0.00000 0.00000 -0.00170 -0.00170 3.13992 D187 -3.13920 0.00000 0.00000 -0.00034 -0.00034 -3.13955 D188 0.00002 -0.00000 0.00000 -0.00138 -0.00138 -0.00136 D189 -0.00482 -0.00000 0.00000 0.00076 0.00076 -0.00406 D190 3.13313 -0.00000 0.00000 -0.00376 -0.00376 3.12937 D191 3.13913 0.00000 0.00000 0.00178 0.00178 3.14092 D192 -0.00610 -0.00000 0.00000 -0.00273 -0.00274 -0.00884 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.268669 0.001800 NO RMS Displacement 0.057352 0.001200 NO Predicted change in Energy=-2.072958D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C42H30 Framework group C1[X(C42H30)] Deg. of freedom 210 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.142246 1.405719 0.013979 2 6 0 1.286973 0.576879 0.003734 3 6 0 1.139882 -0.828007 0.010576 4 6 0 -0.149731 -1.403734 0.011126 5 6 0 -1.295112 -0.574972 0.006088 6 6 0 -1.148422 0.830408 0.017186 7 6 0 -2.362275 1.713138 0.033264 8 6 0 -3.218232 1.783546 -1.075962 9 6 0 -4.349775 2.598668 -1.056383 10 6 0 -4.649649 3.358650 0.075058 11 6 0 -3.806754 3.298438 1.185642 12 6 0 -2.673611 2.485041 1.163187 13 1 0 -2.020684 2.448248 2.030357 14 1 0 -4.029281 3.886420 2.072386 15 1 0 -5.531462 3.993744 0.090646 16 1 0 -4.998156 2.638897 -1.927849 17 1 0 -2.998590 1.187737 -1.956892 18 6 0 -2.664825 -1.187120 -0.028949 19 6 0 -3.096318 -1.895830 -1.159837 20 6 0 -4.369704 -2.462890 -1.206342 21 6 0 -5.233737 -2.336520 -0.117421 22 6 0 -4.813896 -1.638637 1.016365 23 6 0 -3.542792 -1.065905 1.057846 24 1 0 -3.226609 -0.514082 1.938506 25 1 0 -5.478478 -1.534142 1.870161 26 1 0 -6.225986 -2.778602 -0.151684 27 1 0 -4.684639 -3.006240 -2.093576 28 1 0 -2.423866 -2.006450 -2.005230 29 6 0 -0.302298 -2.896040 0.012260 30 6 0 -0.867691 -3.558379 1.111712 31 6 0 -1.010028 -4.945606 1.115591 32 6 0 -0.592887 -5.697207 0.015879 33 6 0 -0.030618 -5.049985 -1.085606 34 6 0 0.115443 -3.662684 -1.085515 35 1 0 0.559617 -3.167283 -1.943965 36 1 0 0.297789 -5.624808 -1.947736 37 1 0 -0.705186 -6.778227 0.017285 38 1 0 -1.450441 -5.438421 1.978549 39 1 0 -1.202158 -2.978117 1.966711 40 6 0 2.354746 -1.708905 0.025510 41 6 0 3.221522 -1.763743 -1.075708 42 6 0 4.356010 -2.574668 -1.053081 43 6 0 4.647347 -3.345420 0.073390 44 6 0 3.792863 -3.300991 1.175736 45 6 0 2.656721 -2.491700 1.150346 46 1 0 1.993637 -2.466680 2.010443 47 1 0 4.008431 -3.898119 2.058101 48 1 0 5.531621 -3.977028 0.091056 49 1 0 5.013867 -2.602960 -1.917877 50 1 0 3.006983 -1.159897 -1.952534 51 6 0 2.658718 1.185035 -0.026962 52 6 0 3.536365 1.046337 1.058093 53 6 0 4.810793 1.611579 1.021500 54 6 0 5.234131 2.318997 -0.105259 55 6 0 4.369865 2.463418 -1.191390 56 6 0 3.092725 1.903579 -1.150058 57 1 0 2.419412 2.029394 -1.992569 58 1 0 4.687299 3.014227 -2.073155 59 1 0 6.229492 2.754256 -0.136069 60 1 0 5.475299 1.493952 1.873662 61 1 0 3.216415 0.487256 1.932691 62 6 0 0.301770 2.897631 0.014016 63 6 0 -0.101158 3.664956 -1.088760 64 6 0 0.056240 5.050891 -1.090864 65 6 0 0.615344 5.696199 0.013553 66 6 0 1.018149 4.943986 1.118008 67 6 0 0.864475 3.557730 1.115952 68 1 0 1.190149 2.976221 1.973491 69 1 0 1.456215 5.435142 1.983081 70 1 0 0.736233 6.776301 0.012984 71 1 0 -0.260540 5.626656 -1.956723 72 1 0 -0.543271 3.171310 -1.949236 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0973479 0.0968874 0.0531533 Standard basis: 6-31G(d) (6D, 7F) There are 690 symmetry adapted cartesian basis functions of A symmetry. There are 690 symmetry adapted basis functions of A symmetry. 690 basis functions, 1296 primitive gaussians, 690 cartesian basis functions 141 alpha electrons 141 beta electrons nuclear repulsion energy 4602.8890367672 Hartrees. NAtoms= 72 NActive= 72 NUniq= 72 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 690 RedAO= T EigKep= 1.38D-04 NBF= 690 NBsUse= 690 1.00D-06 EigRej= -1.00D+00 NBFU= 690 Initial guess from the checkpoint file: "/scratch/webmo-5066/610743/Gau-11051.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.997075 -0.000418 0.000262 0.076422 Ang= -8.77 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1618.55028352 A.U. after 11 cycles NFock= 11 Conv=0.98D-08 -V/T= 2.0099 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000253730 0.000457355 0.000279805 2 6 0.000296069 -0.000044850 -0.000025207 3 6 0.000047683 -0.000252954 0.000212280 4 6 0.000305674 0.000211762 -0.000554811 5 6 -0.000380523 0.000024006 0.000254703 6 6 -0.000306928 0.000046668 0.000273553 7 6 0.000102485 -0.000409020 -0.000936704 8 6 0.000159693 -0.000400402 0.000355513 9 6 -0.000151414 0.000297275 -0.000119712 10 6 -0.000167811 0.000051034 0.000076360 11 6 0.000051004 0.000053395 0.000279987 12 6 0.000108101 0.000349715 0.000281460 13 1 -0.000090700 0.000005351 0.000281732 14 1 0.000014039 -0.000009241 0.000032986 15 1 0.000074866 0.000006878 -0.000001256 16 1 0.000065062 0.000011424 -0.000011875 17 1 0.000039850 0.000232112 0.000128136 18 6 0.000038069 0.000036602 0.000271377 19 6 0.000139628 -0.000295979 -0.000066770 20 6 -0.000095796 -0.000069926 0.000036281 21 6 -0.000076575 -0.000138011 0.000134391 22 6 -0.000127783 0.000074170 -0.000257078 23 6 -0.000177199 0.000125539 0.000196731 24 1 0.000176634 -0.000062044 -0.000013769 25 1 0.000064142 0.000012595 0.000015873 26 1 0.000037157 -0.000028647 0.000042790 27 1 -0.000009889 -0.000030655 -0.000064312 28 1 0.000016899 0.000343357 -0.000101912 29 6 0.000271318 0.000101327 -0.000147628 30 6 -0.000189416 0.000141773 -0.000108430 31 6 0.000065801 -0.000040480 0.000053650 32 6 -0.000089309 0.000000149 -0.000017736 33 6 -0.000193268 0.000015050 -0.000082766 34 6 0.000446048 -0.000106163 -0.000053728 35 1 -0.000044893 -0.000008538 -0.000004038 36 1 0.000053789 -0.000021336 0.000002150 37 1 -0.000001948 0.000015066 -0.000009614 38 1 0.000016792 0.000008314 0.000079292 39 1 0.000085504 -0.000176706 0.000070541 40 6 -0.000047790 -0.000440205 0.000819074 41 6 -0.000012666 -0.000260692 -0.000130420 42 6 0.000168648 0.000324869 0.000042925 43 6 0.000146414 0.000138863 -0.000044650 44 6 0.000002632 -0.000172252 -0.000456889 45 6 -0.000099649 0.000232756 -0.000031130 46 1 0.000001720 0.000034816 -0.000086630 47 1 -0.000034008 -0.000010211 -0.000029444 48 1 -0.000074898 0.000002108 0.000006187 49 1 -0.000040588 0.000041890 -0.000010351 50 1 -0.000071166 0.000145773 -0.000029250 51 6 0.000173710 -0.000261805 -0.000612126 52 6 -0.000111920 0.000137629 -0.000412015 53 6 0.000095896 0.000039847 0.000267393 54 6 0.000057253 -0.000296133 0.000026838 55 6 0.000352302 0.000101340 -0.000201935 56 6 -0.000589593 -0.000151448 0.000226004 57 1 0.000054047 0.000422814 0.000090762 58 1 -0.000017834 -0.000050099 0.000067212 59 1 -0.000068471 -0.000064514 -0.000047101 60 1 -0.000072799 0.000041343 0.000000078 61 1 -0.000234070 -0.000046777 0.000127705 62 6 0.000082377 -0.000083066 -0.000215185 63 6 -0.000190915 -0.000184329 -0.000101951 64 6 0.000000234 -0.000087183 0.000021999 65 6 0.000128236 0.000136104 -0.000062643 66 6 0.000125658 -0.000060699 0.000045784 67 6 -0.000002891 0.000082589 0.000032254 68 1 -0.000082429 -0.000255714 -0.000080975 69 1 -0.000022887 -0.000011132 -0.000062233 70 1 -0.000000384 -0.000002304 0.000025013 71 1 -0.000023090 -0.000011841 0.000002642 72 1 0.000089793 0.000041700 0.000030811 ------------------------------------------------------------------- Cartesian Forces: Max 0.000936704 RMS 0.000192551 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001006593 RMS 0.000203738 Search for a local minimum. Step number 45 out of a maximum of 406 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 19 20 21 22 23 24 25 26 27 29 30 31 32 33 28 34 35 36 37 38 39 40 41 42 43 44 45 DE= 1.27D-04 DEPred=-2.07D-06 R=-6.14D+01 Trust test=-6.14D+01 RLast= 1.42D-01 DXMaxT set to 5.00D-02 ITU= -1 -1 1 1 -1 -1 1 -1 1 -1 1 0 1 -1 1 -1 -1 1 1 -1 ITU= -1 1 0 1 0 1 -1 1 -1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 0 1 0 Eigenvalues --- 0.00003 0.00782 0.00886 0.01118 0.01522 Eigenvalues --- 0.01795 0.01968 0.02120 0.02344 0.02437 Eigenvalues --- 0.02555 0.02609 0.02625 0.02655 0.02655 Eigenvalues --- 0.02692 0.02724 0.02736 0.02743 0.02757 Eigenvalues --- 0.02763 0.02769 0.02784 0.02788 0.02790 Eigenvalues --- 0.02796 0.02804 0.02805 0.02807 0.02817 Eigenvalues --- 0.02820 0.02823 0.02830 0.02835 0.02840 Eigenvalues --- 0.02847 0.02854 0.02856 0.02857 0.02859 Eigenvalues --- 0.02860 0.02863 0.02864 0.02865 0.02867 Eigenvalues --- 0.02868 0.02869 0.02870 0.02871 0.02874 Eigenvalues --- 0.02875 0.02878 0.02880 0.02883 0.02885 Eigenvalues --- 0.02886 0.02889 0.02894 0.02909 0.02912 Eigenvalues --- 0.02921 0.02933 0.02963 0.03071 0.03083 Eigenvalues --- 0.03174 0.03364 0.03870 0.05181 0.14529 Eigenvalues --- 0.15043 0.15426 0.15787 0.15811 0.15923 Eigenvalues --- 0.15953 0.15967 0.15982 0.15989 0.15992 Eigenvalues --- 0.15996 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16003 Eigenvalues --- 0.16003 0.16005 0.16006 0.16013 0.16023 Eigenvalues --- 0.16035 0.16057 0.16153 0.16326 0.18374 Eigenvalues --- 0.21129 0.21606 0.21739 0.21871 0.21984 Eigenvalues --- 0.21992 0.21994 0.21998 0.22004 0.22021 Eigenvalues --- 0.22035 0.22103 0.22134 0.22338 0.22801 Eigenvalues --- 0.23404 0.23475 0.23535 0.23618 0.23822 Eigenvalues --- 0.24094 0.24256 0.24651 0.24870 0.25019 Eigenvalues --- 0.25282 0.25779 0.25893 0.30160 0.32899 Eigenvalues --- 0.33134 0.33150 0.33170 0.33179 0.33214 Eigenvalues --- 0.33234 0.33243 0.33254 0.33259 0.33260 Eigenvalues --- 0.33265 0.33267 0.33273 0.33275 0.33279 Eigenvalues --- 0.33282 0.33286 0.33292 0.33296 0.33328 Eigenvalues --- 0.33335 0.33340 0.33365 0.33483 0.33509 Eigenvalues --- 0.33620 0.33747 0.34406 0.35064 0.37893 Eigenvalues --- 0.40702 0.43025 0.44157 0.47596 0.48639 Eigenvalues --- 0.49498 0.49879 0.50011 0.50095 0.50185 Eigenvalues --- 0.50199 0.50218 0.50290 0.50369 0.50398 Eigenvalues --- 0.50814 0.50924 0.51655 0.52162 0.53177 Eigenvalues --- 0.53698 0.54220 0.54454 0.55144 0.55262 Eigenvalues --- 0.55438 0.55458 0.55594 0.55881 0.56199 Eigenvalues --- 0.56274 0.56322 0.56363 0.56474 0.56518 Eigenvalues --- 0.56625 0.56664 0.56713 0.56734 0.56759 Eigenvalues --- 0.56910 0.56952 0.57008 0.57203 0.57239 Eigenvalues --- 0.57337 0.58328 0.59325 0.61409 0.66882 Eigenvalue 1 is 2.82D-05 Eigenvector: D33 D12 D25 D10 D46 1 0.25729 -0.24922 0.23903 -0.22597 -0.21609 D11 D26 D34 D35 D48 1 -0.21256 0.20972 0.20767 0.20662 -0.20192 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 45 44 43 42 41 40 39 38 37 36 RFO step: Lambda=-2.52911381D-04. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. RFO-DIIS uses 7 points instead of 10 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.21851 0.00000 0.00000 0.00000 0.00000 En-DIIS coefs: 0.00000 0.78149 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.04492185 RMS(Int)= 0.00024111 Iteration 2 RMS(Cart)= 0.00052041 RMS(Int)= 0.00000092 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000092 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67079 -0.00027 -0.00101 0.00000 -0.00101 2.66978 R2 2.67035 -0.00065 -0.00065 0.00000 -0.00065 2.66969 R3 2.83538 0.00008 0.00030 0.00000 0.00030 2.83568 R4 2.66939 0.00075 0.00004 0.00000 0.00004 2.66943 R5 2.83615 0.00003 -0.00026 0.00000 -0.00026 2.83589 R6 2.66884 0.00063 0.00042 0.00000 0.00042 2.66926 R7 2.83591 0.00005 -0.00011 0.00000 -0.00011 2.83581 R8 2.67165 -0.00072 -0.00170 0.00000 -0.00170 2.66995 R9 2.83475 0.00027 0.00083 0.00000 0.00083 2.83558 R10 2.67029 -0.00050 -0.00062 0.00000 -0.00062 2.66968 R11 2.83589 -0.00011 -0.00009 0.00000 -0.00009 2.83580 R12 2.83642 -0.00040 -0.00052 0.00000 -0.00052 2.83590 R13 2.65101 -0.00036 -0.00067 0.00000 -0.00067 2.65034 R14 2.65201 -0.00084 -0.00148 0.00000 -0.00148 2.65053 R15 2.63561 -0.00006 0.00007 0.00000 0.00007 2.63568 R16 2.05213 0.00026 0.00049 0.00000 0.00049 2.05262 R17 2.63727 0.00012 0.00023 0.00000 0.00023 2.63750 R18 2.05405 0.00004 0.00005 0.00000 0.00005 2.05410 R19 2.63716 0.00022 0.00032 0.00000 0.00032 2.63748 R20 2.05380 -0.00000 0.00002 0.00000 0.00002 2.05382 R21 2.63624 -0.00026 -0.00043 0.00000 -0.00043 2.63581 R22 2.05412 -0.00001 -0.00000 0.00000 -0.00000 2.05412 R23 2.05247 0.00021 0.00022 0.00000 0.00022 2.05269 R24 2.65058 0.00010 -0.00034 0.00000 -0.00034 2.65024 R25 2.65010 -0.00002 0.00003 0.00000 0.00003 2.65012 R26 2.63563 -0.00002 0.00006 0.00000 0.00006 2.63569 R27 2.05200 0.00025 0.00058 0.00000 0.00058 2.05259 R28 2.63769 -0.00004 -0.00011 0.00000 -0.00011 2.63758 R29 2.05416 -0.00002 -0.00003 0.00000 -0.00003 2.05413 R30 2.63803 -0.00026 -0.00037 0.00000 -0.00037 2.63766 R31 2.05378 0.00001 0.00003 0.00000 0.00003 2.05382 R32 2.63578 -0.00009 -0.00006 0.00000 -0.00006 2.63571 R33 2.05412 -0.00000 -0.00001 0.00000 -0.00001 2.05411 R34 2.05281 -0.00006 -0.00002 0.00000 -0.00002 2.05279 R35 2.65044 0.00008 -0.00029 0.00000 -0.00029 2.65015 R36 2.65058 -0.00003 -0.00036 0.00000 -0.00036 2.65022 R37 2.63525 0.00010 0.00035 0.00000 0.00035 2.63561 R38 2.05242 0.00009 0.00027 0.00000 0.00027 2.05268 R39 2.63769 -0.00007 -0.00009 0.00000 -0.00009 2.63760 R40 2.05410 0.00000 0.00002 0.00000 0.00002 2.05411 R41 2.63772 -0.00010 -0.00012 0.00000 -0.00012 2.63760 R42 2.05383 -0.00001 -0.00000 0.00000 -0.00000 2.05382 R43 2.63611 -0.00022 -0.00032 0.00000 -0.00032 2.63579 R44 2.05411 0.00000 0.00001 0.00000 0.00001 2.05412 R45 2.05246 0.00002 0.00026 0.00000 0.00026 2.05272 R46 2.65033 -0.00004 -0.00017 0.00000 -0.00017 2.65016 R47 2.65183 -0.00061 -0.00138 0.00000 -0.00138 2.65044 R48 2.63559 -0.00007 0.00009 0.00000 0.00009 2.63568 R49 2.05232 0.00015 0.00036 0.00000 0.00036 2.05268 R50 2.63742 0.00004 0.00011 0.00000 0.00011 2.63753 R51 2.05403 0.00004 0.00007 0.00000 0.00007 2.05410 R52 2.63702 0.00029 0.00042 0.00000 0.00042 2.63744 R53 2.05379 0.00000 0.00002 0.00000 0.00002 2.05382 R54 2.63643 -0.00037 -0.00056 0.00000 -0.00056 2.63587 R55 2.05416 -0.00002 -0.00003 0.00000 -0.00003 2.05413 R56 2.05283 0.00000 -0.00005 0.00000 -0.00005 2.05278 R57 2.65023 0.00011 -0.00009 0.00000 -0.00009 2.65014 R58 2.64967 0.00039 0.00036 0.00000 0.00036 2.65004 R59 2.63548 -0.00006 0.00018 0.00000 0.00018 2.63566 R60 2.05265 -0.00007 0.00010 0.00000 0.00010 2.05275 R61 2.63835 -0.00033 -0.00062 0.00000 -0.00062 2.63773 R62 2.05415 -0.00001 -0.00002 0.00000 -0.00002 2.05412 R63 2.63716 0.00009 0.00029 0.00000 0.00029 2.63745 R64 2.05376 0.00002 0.00005 0.00000 0.00005 2.05381 R65 2.63630 -0.00021 -0.00046 0.00000 -0.00046 2.63584 R66 2.05422 -0.00004 -0.00007 0.00000 -0.00007 2.05414 R67 2.05190 0.00023 0.00066 0.00000 0.00066 2.05256 R68 2.65051 -0.00004 -0.00028 0.00000 -0.00028 2.65023 R69 2.65009 0.00016 -0.00000 0.00000 -0.00000 2.65009 R70 2.63587 -0.00011 -0.00014 0.00000 -0.00014 2.63573 R71 2.05239 0.00008 0.00031 0.00000 0.00031 2.05270 R72 2.63802 -0.00019 -0.00035 0.00000 -0.00035 2.63767 R73 2.05413 -0.00000 -0.00001 0.00000 -0.00001 2.05412 R74 2.63744 0.00002 0.00011 0.00000 0.00011 2.63754 R75 2.05384 -0.00001 -0.00001 0.00000 -0.00001 2.05383 R76 2.63569 -0.00006 0.00001 0.00000 0.00001 2.63570 R77 2.05406 0.00001 0.00004 0.00000 0.00004 2.05410 R78 2.05241 0.00011 0.00026 0.00000 0.00026 2.05267 A1 2.09560 -0.00014 -0.00091 0.00000 -0.00091 2.09469 A2 2.09095 0.00101 0.00257 0.00000 0.00257 2.09352 A3 2.09663 -0.00087 -0.00165 0.00000 -0.00165 2.09498 A4 2.09310 -0.00010 0.00098 0.00000 0.00099 2.09409 A5 2.09764 -0.00080 -0.00241 0.00000 -0.00241 2.09523 A6 2.09241 0.00090 0.00146 0.00000 0.00146 2.09387 A7 2.09500 -0.00017 -0.00046 0.00000 -0.00045 2.09454 A8 2.09387 0.00043 0.00040 0.00000 0.00040 2.09427 A9 2.09430 -0.00026 0.00007 0.00000 0.00007 2.09437 A10 2.09533 -0.00024 -0.00069 0.00000 -0.00068 2.09465 A11 2.09256 0.00068 0.00139 0.00000 0.00139 2.09395 A12 2.09528 -0.00044 -0.00070 0.00000 -0.00070 2.09458 A13 2.09311 0.00019 0.00097 0.00000 0.00098 2.09409 A14 2.09487 -0.00002 -0.00043 0.00000 -0.00043 2.09445 A15 2.09512 -0.00017 -0.00048 0.00000 -0.00048 2.09464 A16 2.09407 0.00046 0.00023 0.00000 0.00023 2.09430 A17 2.09352 -0.00037 0.00065 0.00000 0.00065 2.09417 A18 2.09560 -0.00009 -0.00088 0.00000 -0.00088 2.09472 A19 2.11120 -0.00016 -0.00222 0.00000 -0.00222 2.10899 A20 2.10774 -0.00049 0.00030 0.00000 0.00030 2.10804 A21 2.06423 0.00065 0.00193 0.00000 0.00193 2.06616 A22 2.10978 -0.00017 -0.00056 0.00000 -0.00056 2.10921 A23 2.08343 0.00004 -0.00017 0.00000 -0.00017 2.08326 A24 2.08994 0.00013 0.00076 0.00000 0.00076 2.09071 A25 2.09899 -0.00029 -0.00095 0.00000 -0.00095 2.09804 A26 2.08787 0.00013 0.00059 0.00000 0.00059 2.08845 A27 2.09633 0.00016 0.00036 0.00000 0.00036 2.09669 A28 2.08508 0.00009 0.00070 0.00000 0.00070 2.08578 A29 2.09924 -0.00008 -0.00049 0.00000 -0.00049 2.09874 A30 2.09886 -0.00001 -0.00020 0.00000 -0.00020 2.09866 A31 2.09781 -0.00002 0.00001 0.00000 0.00001 2.09782 A32 2.09696 0.00004 -0.00016 0.00000 -0.00016 2.09680 A33 2.08841 -0.00002 0.00015 0.00000 0.00015 2.08856 A34 2.11048 -0.00027 -0.00114 0.00000 -0.00114 2.10934 A35 2.08385 -0.00007 -0.00047 0.00000 -0.00047 2.08338 A36 2.08886 0.00034 0.00160 0.00000 0.00160 2.09047 A37 2.10101 0.00077 0.00567 0.00000 0.00567 2.10667 A38 2.11539 -0.00069 -0.00562 0.00000 -0.00562 2.10976 A39 2.06679 -0.00008 -0.00005 0.00000 -0.00005 2.06675 A40 2.10969 -0.00014 -0.00053 0.00000 -0.00053 2.10916 A41 2.08136 0.00026 0.00147 0.00000 0.00147 2.08283 A42 2.09211 -0.00012 -0.00093 0.00000 -0.00093 2.09118 A43 2.09711 0.00011 0.00054 0.00000 0.00054 2.09765 A44 2.08859 -0.00001 0.00002 0.00000 0.00002 2.08861 A45 2.09748 -0.00010 -0.00056 0.00000 -0.00056 2.09692 A46 2.08599 0.00002 0.00001 0.00000 0.00001 2.08600 A47 2.09872 -0.00000 -0.00010 0.00000 -0.00010 2.09862 A48 2.09848 -0.00002 0.00009 0.00000 0.00009 2.09857 A49 2.09845 -0.00006 -0.00052 0.00000 -0.00051 2.09794 A50 2.09684 -0.00003 -0.00006 0.00000 -0.00006 2.09679 A51 2.08788 0.00008 0.00058 0.00000 0.00058 2.08846 A52 2.10831 0.00014 0.00055 0.00000 0.00055 2.10886 A53 2.08283 0.00009 0.00032 0.00000 0.00032 2.08315 A54 2.09203 -0.00022 -0.00086 0.00000 -0.00086 2.09117 A55 2.10759 -0.00001 0.00046 0.00000 0.00046 2.10804 A56 2.10931 0.00010 -0.00082 0.00000 -0.00082 2.10849 A57 2.06629 -0.00008 0.00036 0.00000 0.00036 2.06665 A58 2.10958 -0.00004 -0.00042 0.00000 -0.00042 2.10916 A59 2.08167 0.00020 0.00115 0.00000 0.00115 2.08282 A60 2.09192 -0.00016 -0.00073 0.00000 -0.00073 2.09119 A61 2.09782 -0.00002 -0.00003 0.00000 -0.00003 2.09778 A62 2.08814 0.00007 0.00039 0.00000 0.00039 2.08853 A63 2.09722 -0.00005 -0.00035 0.00000 -0.00035 2.09687 A64 2.08568 0.00003 0.00023 0.00000 0.00023 2.08592 A65 2.09866 -0.00000 -0.00004 0.00000 -0.00004 2.09862 A66 2.09884 -0.00003 -0.00019 0.00000 -0.00019 2.09865 A67 2.09817 -0.00001 -0.00028 0.00000 -0.00028 2.09789 A68 2.09715 -0.00005 -0.00032 0.00000 -0.00032 2.09683 A69 2.08786 0.00006 0.00060 0.00000 0.00060 2.08846 A70 2.10882 0.00012 0.00014 0.00000 0.00014 2.10896 A71 2.08414 -0.00010 -0.00073 0.00000 -0.00073 2.08341 A72 2.09022 -0.00002 0.00059 0.00000 0.00059 2.09081 A73 2.11233 -0.00029 -0.00320 0.00000 -0.00320 2.10913 A74 2.10554 -0.00003 0.00207 0.00000 0.00207 2.10761 A75 2.06528 0.00032 0.00116 0.00000 0.00116 2.06644 A76 2.10914 -0.00001 -0.00009 0.00000 -0.00009 2.10905 A77 2.08300 0.00008 0.00010 0.00000 0.00010 2.08311 A78 2.09101 -0.00006 0.00000 0.00000 0.00000 2.09101 A79 2.09901 -0.00027 -0.00097 0.00000 -0.00097 2.09804 A80 2.08811 0.00010 0.00041 0.00000 0.00041 2.08852 A81 2.09607 0.00017 0.00056 0.00000 0.00056 2.09663 A82 2.08540 0.00005 0.00047 0.00000 0.00047 2.08586 A83 2.09891 -0.00005 -0.00024 0.00000 -0.00024 2.09867 A84 2.09888 0.00000 -0.00022 0.00000 -0.00022 2.09866 A85 2.09758 0.00004 0.00019 0.00000 0.00019 2.09776 A86 2.09707 0.00001 -0.00024 0.00000 -0.00024 2.09682 A87 2.08854 -0.00005 0.00005 0.00000 0.00005 2.08860 A88 2.10996 -0.00012 -0.00076 0.00000 -0.00076 2.10920 A89 2.08340 -0.00003 -0.00013 0.00000 -0.00013 2.08327 A90 2.08982 0.00016 0.00089 0.00000 0.00089 2.09071 A91 2.11306 -0.00035 -0.00377 0.00000 -0.00377 2.10929 A92 2.10244 0.00068 0.00451 0.00000 0.00451 2.10695 A93 2.06768 -0.00033 -0.00073 0.00000 -0.00073 2.06695 A94 2.10770 0.00028 0.00102 0.00000 0.00102 2.10872 A95 2.08235 0.00012 0.00071 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-0.00010 -0.00443 0.00000 -0.00443 -3.13831 D170 0.01052 -0.00011 -0.00364 0.00000 -0.00364 0.00688 D171 0.00215 0.00005 0.00004 0.00000 0.00004 0.00219 D172 -3.13664 0.00004 0.00083 0.00000 0.00083 -3.13581 D173 3.13814 0.00013 0.00480 0.00000 0.00480 -3.14024 D174 0.00466 0.00001 0.00130 0.00000 0.00130 0.00597 D175 0.00210 -0.00002 0.00034 0.00000 0.00034 0.00244 D176 -3.13137 -0.00014 -0.00316 0.00000 -0.00316 -3.13453 D177 -0.00447 -0.00004 -0.00018 0.00000 -0.00018 -0.00466 D178 3.13906 -0.00002 0.00016 0.00000 0.00016 3.13922 D179 3.13431 -0.00003 -0.00098 0.00000 -0.00098 3.13333 D180 -0.00535 -0.00001 -0.00063 0.00000 -0.00063 -0.00598 D181 0.00250 -0.00001 -0.00005 0.00000 -0.00005 0.00245 D182 -3.13941 0.00002 0.00016 0.00000 0.00016 -3.13926 D183 -3.14104 -0.00002 -0.00040 0.00000 -0.00040 -3.14144 D184 0.00023 0.00000 -0.00019 0.00000 -0.00019 0.00004 D185 0.00173 0.00004 0.00043 0.00000 0.00043 0.00216 D186 3.13992 0.00006 0.00123 0.00000 0.00123 3.14115 D187 -3.13955 0.00001 0.00022 0.00000 0.00022 -3.13933 D188 -0.00136 0.00004 0.00102 0.00000 0.00102 -0.00033 D189 -0.00406 -0.00002 -0.00058 0.00000 -0.00058 -0.00464 D190 3.12937 0.00010 0.00295 0.00000 0.00295 3.13232 D191 3.14092 -0.00005 -0.00138 0.00000 -0.00138 3.13954 D192 -0.00884 0.00007 0.00215 0.00000 0.00215 -0.00669 Item Value Threshold Converged? Maximum Force 0.001007 0.000450 NO RMS Force 0.000204 0.000300 YES Maximum Displacement 0.211765 0.001800 NO RMS Displacement 0.045035 0.001200 NO Predicted change in Energy=-1.220337D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C42H30 Framework group C1[X(C42H30)] Deg. of freedom 210 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.092280 1.409692 0.002912 2 6 0 1.266583 0.624217 0.000771 3 6 0 1.173073 -0.785286 0.001996 4 6 0 -0.094177 -1.409204 0.001877 5 6 0 -1.268632 -0.623792 0.000759 6 6 0 -1.175260 0.785849 0.003392 7 6 0 -2.422190 1.620851 0.007205 8 6 0 -3.273647 1.646464 -1.106963 9 6 0 -4.432104 2.423169 -1.104078 10 6 0 -4.763594 3.185644 0.016965 11 6 0 -3.925851 3.167099 1.133121 12 6 0 -2.765030 2.393830 1.126245 13 1 0 -2.114184 2.390146 1.995898 14 1 0 -4.174027 3.757160 2.011637 15 1 0 -5.667142 3.789629 0.020637 16 1 0 -5.077063 2.430352 -1.979011 17 1 0 -3.026596 1.049166 -1.979909 18 6 0 -2.614797 -1.286901 -0.006533 19 6 0 -3.050124 -2.011367 -1.125684 20 6 0 -4.302343 -2.625481 -1.137214 21 6 0 -5.140641 -2.530904 -0.025271 22 6 0 -4.717433 -1.815779 1.096212 23 6 0 -3.467351 -1.197232 1.103330 24 1 0 -3.148005 -0.634787 1.976083 25 1 0 -5.362173 -1.735687 1.967673 26 1 0 -6.115792 -3.010734 -0.032536 27 1 0 -4.621426 -3.180344 -2.015778 28 1 0 -2.399135 -2.095954 -1.991044 29 6 0 -0.192621 -2.906494 0.002358 30 6 0 -0.701278 -3.591956 1.115074 31 6 0 -0.790984 -4.983768 1.117960 32 6 0 -0.377802 -5.716137 0.003932 33 6 0 0.127872 -5.045556 -1.110858 34 6 0 0.221774 -3.653920 -1.109605 35 1 0 0.623405 -3.139258 -1.977800 36 1 0 0.452603 -5.605804 -1.983912 37 1 0 -0.449324 -6.800618 0.004530 38 1 0 -1.186626 -5.495535 1.991521 39 1 0 -1.032093 -3.027615 1.982244 40 6 0 2.420248 -1.619836 0.005293 41 6 0 3.273450 -1.642078 -1.107489 42 6 0 4.432690 -2.417613 -1.104258 43 6 0 4.763027 -3.182127 0.015758 44 6 0 3.923369 -3.166951 1.130502 45 6 0 2.761745 -2.394836 1.123290 46 1 0 2.109161 -2.393586 1.991707 47 1 0 4.170617 -3.758740 2.008122 48 1 0 5.667207 -3.785163 0.019642 49 1 0 5.079292 -2.422193 -1.977992 50 1 0 3.026999 -1.043070 -1.979468 51 6 0 2.613370 1.286174 -0.005581 52 6 0 3.465962 1.192661 1.103946 53 6 0 4.716985 1.809241 1.097808 54 6 0 5.141049 2.526162 -0.022248 55 6 0 4.302552 2.624737 -1.133610 56 6 0 3.049318 2.012502 -1.123145 57 1 0 2.398026 2.100418 -1.987929 58 1 0 4.622235 3.181014 -2.011071 59 1 0 6.117059 3.004242 -0.028818 60 1 0 5.361791 1.726260 1.968954 61 1 0 3.145695 0.628928 1.975505 62 6 0 0.192469 2.906921 0.002720 63 6 0 -0.218765 3.654263 -1.110479 64 6 0 -0.122221 5.045685 -1.112663 65 6 0 0.383002 5.716200 0.002418 66 6 0 0.793238 4.983949 1.117572 67 6 0 0.700954 3.592254 1.115549 68 1 0 1.030023 3.027874 1.983351 69 1 0 1.188627 5.495628 1.991294 70 1 0 0.456482 6.800552 0.002226 71 1 0 -0.444498 5.605935 -1.986627 72 1 0 -0.620118 3.139706 -1.978853 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0971527 0.0970511 0.0531887 Standard basis: 6-31G(d) (6D, 7F) There are 690 symmetry adapted cartesian basis functions of A symmetry. There are 690 symmetry adapted basis functions of A symmetry. 690 basis functions, 1296 primitive gaussians, 690 cartesian basis functions 141 alpha electrons 141 beta electrons nuclear repulsion energy 4602.2788795547 Hartrees. NAtoms= 72 NActive= 72 NUniq= 72 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 690 RedAO= T EigKep= 1.37D-04 NBF= 690 NBsUse= 690 1.00D-06 EigRej= -1.00D+00 NBFU= 690 Initial guess from the checkpoint file: "/scratch/webmo-5066/610743/Gau-11051.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999822 0.000326 -0.000231 -0.018869 Ang= 2.16 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1618.55040866 A.U. after 11 cycles NFock= 11 Conv=0.55D-08 -V/T= 2.0099 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000059323 0.000125515 0.000087938 2 6 0.000081152 -0.000015461 -0.000015145 3 6 -0.000003502 -0.000057543 0.000057574 4 6 0.000084643 0.000035369 -0.000136918 5 6 -0.000100788 -0.000027631 0.000073239 6 6 -0.000063841 0.000004017 0.000070349 7 6 0.000027099 -0.000074875 -0.000210319 8 6 0.000016960 -0.000075559 0.000086541 9 6 -0.000030170 0.000056746 -0.000025029 10 6 -0.000034616 0.000010109 0.000026805 11 6 0.000008215 0.000005936 0.000057042 12 6 0.000032879 0.000069950 0.000052565 13 1 -0.000028374 -0.000001087 0.000068627 14 1 0.000004269 -0.000000510 0.000006177 15 1 0.000014180 0.000002331 0.000001427 16 1 0.000012532 0.000000801 -0.000002271 17 1 0.000020571 0.000052459 0.000033060 18 6 -0.000017015 0.000031073 0.000066258 19 6 0.000032665 -0.000077334 -0.000023570 20 6 -0.000018487 -0.000018183 0.000008348 21 6 -0.000014907 -0.000034476 0.000033601 22 6 -0.000031564 0.000019841 -0.000059082 23 6 -0.000041043 0.000032739 0.000030340 24 1 0.000043124 -0.000017660 -0.000000688 25 1 0.000015117 0.000003911 0.000003562 26 1 0.000006125 -0.000006297 0.000009782 27 1 -0.000002611 -0.000009320 -0.000014366 28 1 0.000005555 0.000084635 -0.000020798 29 6 0.000039479 0.000047102 -0.000034776 30 6 -0.000031510 0.000028267 -0.000031993 31 6 0.000012893 -0.000003611 0.000014628 32 6 -0.000023323 -0.000000568 -0.000010839 33 6 -0.000037278 0.000010029 -0.000022629 34 6 0.000091483 -0.000028952 0.000002336 35 1 -0.000005231 -0.000003191 -0.000001891 36 1 0.000011177 -0.000006774 0.000000124 37 1 -0.000001497 0.000003051 -0.000002461 38 1 0.000002572 0.000004137 0.000018446 39 1 0.000025221 -0.000052399 0.000013028 40 6 -0.000025316 -0.000089746 0.000166258 41 6 0.000002163 -0.000047215 -0.000036148 42 6 0.000031902 0.000065460 0.000009116 43 6 0.000032049 0.000027374 -0.000017815 44 6 0.000007287 -0.000043753 -0.000100117 45 6 -0.000026336 0.000041982 0.000013483 46 1 0.000010809 0.000006283 -0.000021024 47 1 -0.000008510 0.000000097 -0.000005828 48 1 -0.000015323 0.000000732 0.000000110 49 1 -0.000006197 0.000007583 -0.000001989 50 1 -0.000017222 0.000037360 -0.000003582 51 6 0.000060967 -0.000047857 -0.000172403 52 6 -0.000025069 0.000037741 -0.000079150 53 6 0.000026037 0.000008355 0.000060684 54 6 0.000010289 -0.000072562 0.000003372 55 6 0.000077427 0.000026585 -0.000043991 56 6 -0.000138367 -0.000041603 0.000062777 57 1 0.000010649 0.000100682 0.000014331 58 1 -0.000003763 -0.000014345 0.000015802 59 1 -0.000013587 -0.000015466 -0.000010748 60 1 -0.000017518 0.000011186 -0.000000134 61 1 -0.000052392 -0.000014895 0.000029108 62 6 0.000030975 -0.000007380 -0.000063471 63 6 -0.000031274 -0.000052135 -0.000031268 64 6 -0.000004902 -0.000013997 0.000006037 65 6 0.000030991 0.000034107 -0.000004906 66 6 0.000027753 -0.000006051 0.000008915 67 6 -0.000000750 0.000013648 0.000007137 68 1 -0.000024019 -0.000069796 -0.000011738 69 1 -0.000003458 -0.000001528 -0.000015149 70 1 0.000001092 -0.000000615 0.000006172 71 1 -0.000004790 -0.000004468 0.000001617 72 1 0.000015571 0.000007650 0.000005519 ------------------------------------------------------------------- Cartesian Forces: Max 0.000210319 RMS 0.000044794 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000242429 RMS 0.000047492 Search for a local minimum. Step number 46 out of a maximum of 406 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 19 20 21 22 23 24 25 26 27 29 30 31 32 33 28 34 35 36 37 38 39 40 41 42 43 44 45 46 DE= -1.25D-04 DEPred=-1.22D-04 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 1.12D-01 DXNew= 8.4090D-02 3.3657D-01 Trust test= 1.03D+00 RLast= 1.12D-01 DXMaxT set to 8.41D-02 ITU= 1 -1 -1 1 1 -1 -1 1 -1 1 -1 1 0 1 -1 1 -1 -1 1 1 ITU= -1 -1 1 0 1 0 1 -1 1 -1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.00008 0.00752 0.00889 0.01136 0.01546 Eigenvalues --- 0.01818 0.01977 0.02116 0.02323 0.02446 Eigenvalues --- 0.02543 0.02595 0.02618 0.02645 0.02656 Eigenvalues --- 0.02691 0.02723 0.02733 0.02743 0.02757 Eigenvalues --- 0.02764 0.02768 0.02781 0.02788 0.02790 Eigenvalues --- 0.02795 0.02804 0.02805 0.02806 0.02816 Eigenvalues --- 0.02820 0.02823 0.02830 0.02835 0.02840 Eigenvalues --- 0.02846 0.02854 0.02856 0.02857 0.02859 Eigenvalues --- 0.02860 0.02863 0.02864 0.02865 0.02867 Eigenvalues --- 0.02868 0.02869 0.02870 0.02871 0.02874 Eigenvalues --- 0.02875 0.02878 0.02879 0.02882 0.02884 Eigenvalues --- 0.02886 0.02889 0.02893 0.02908 0.02909 Eigenvalues --- 0.02920 0.02926 0.02963 0.03045 0.03082 Eigenvalues --- 0.03166 0.03359 0.03852 0.04910 0.14582 Eigenvalues --- 0.15135 0.15377 0.15772 0.15800 0.15916 Eigenvalues --- 0.15953 0.15965 0.15983 0.15988 0.15992 Eigenvalues --- 0.15996 0.15998 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16001 0.16003 Eigenvalues --- 0.16003 0.16005 0.16006 0.16013 0.16023 Eigenvalues --- 0.16035 0.16047 0.16149 0.16297 0.18833 Eigenvalues --- 0.21028 0.21500 0.21693 0.21832 0.21940 Eigenvalues --- 0.21991 0.21994 0.21995 0.22002 0.22006 Eigenvalues --- 0.22029 0.22099 0.22108 0.22352 0.22780 Eigenvalues --- 0.23350 0.23469 0.23491 0.23592 0.23702 Eigenvalues --- 0.23940 0.24246 0.24647 0.24877 0.25017 Eigenvalues --- 0.25303 0.25455 0.25895 0.29712 0.32926 Eigenvalues --- 0.33134 0.33151 0.33169 0.33178 0.33213 Eigenvalues --- 0.33235 0.33243 0.33254 0.33257 0.33261 Eigenvalues --- 0.33265 0.33266 0.33273 0.33274 0.33279 Eigenvalues --- 0.33284 0.33286 0.33292 0.33301 0.33313 Eigenvalues --- 0.33330 0.33339 0.33356 0.33476 0.33503 Eigenvalues --- 0.33613 0.33738 0.34465 0.35052 0.37692 Eigenvalues --- 0.40591 0.43122 0.44166 0.47558 0.48509 Eigenvalues --- 0.49483 0.49859 0.49999 0.50076 0.50150 Eigenvalues --- 0.50184 0.50196 0.50264 0.50349 0.50394 Eigenvalues --- 0.50775 0.50945 0.51731 0.52195 0.53164 Eigenvalues --- 0.53667 0.54180 0.54425 0.55134 0.55235 Eigenvalues --- 0.55415 0.55438 0.55635 0.55856 0.56187 Eigenvalues --- 0.56220 0.56283 0.56337 0.56422 0.56510 Eigenvalues --- 0.56598 0.56653 0.56710 0.56729 0.56756 Eigenvalues --- 0.56897 0.56950 0.56986 0.57200 0.57225 Eigenvalues --- 0.57344 0.57990 0.59362 0.61203 0.66277 Eigenvalue 1 is 7.94D-05 Eigenvector: D33 D46 D48 D34 D12 1 0.27092 -0.25874 -0.25335 0.22772 -0.22704 D45 D25 D47 D35 D11 1 -0.21827 0.21571 -0.21288 0.21221 -0.19104 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 46 45 44 43 42 41 40 39 38 37 RFO step: Lambda=-1.22606208D-05. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. RFO-DIIS uses 7 points instead of 10 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.18243 0.00000 0.00000 0.00000 0.00000 En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.81757 Iteration 1 RMS(Cart)= 0.01000479 RMS(Int)= 0.00001180 Iteration 2 RMS(Cart)= 0.00002495 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66978 -0.00009 -0.00025 0.00000 -0.00025 2.66953 R2 2.66969 -0.00017 -0.00021 0.00000 -0.00021 2.66948 R3 2.83568 0.00001 0.00003 0.00000 0.00003 2.83571 R4 2.66943 0.00015 -0.00001 0.00000 -0.00001 2.66943 R5 2.83589 -0.00001 -0.00012 0.00000 -0.00012 2.83577 R6 2.66926 0.00014 0.00012 0.00000 0.00012 2.66938 R7 2.83581 0.00000 -0.00008 0.00000 -0.00008 2.83572 R8 2.66995 -0.00018 -0.00042 0.00000 -0.00042 2.66953 R9 2.83558 0.00005 0.00012 0.00000 0.00012 2.83570 R10 2.66968 -0.00014 -0.00023 0.00000 -0.00023 2.66945 R11 2.83580 -0.00004 -0.00007 0.00000 -0.00007 2.83574 R12 2.83590 -0.00010 -0.00018 0.00000 -0.00018 2.83572 R13 2.65034 -0.00009 -0.00014 0.00000 -0.00014 2.65020 R14 2.65053 -0.00018 -0.00030 0.00000 -0.00030 2.65023 R15 2.63568 -0.00001 0.00002 0.00000 0.00002 2.63569 R16 2.05262 0.00006 0.00013 0.00000 0.00013 2.05275 R17 2.63750 0.00003 0.00004 0.00000 0.00004 2.63754 R18 2.05410 0.00001 0.00001 0.00000 0.00001 2.05411 R19 2.63748 0.00004 0.00005 0.00000 0.00005 2.63753 R20 2.05382 -0.00000 -0.00000 0.00000 -0.00000 2.05382 R21 2.63581 -0.00006 -0.00009 0.00000 -0.00009 2.63572 R22 2.05412 -0.00000 -0.00001 0.00000 -0.00001 2.05411 R23 2.05269 0.00005 0.00007 0.00000 0.00007 2.05276 R24 2.65024 0.00003 -0.00009 0.00000 -0.00009 2.65015 R25 2.65012 0.00000 0.00000 0.00000 0.00000 2.65013 R26 2.63569 -0.00000 0.00001 0.00000 0.00001 2.63570 R27 2.05259 0.00006 0.00015 0.00000 0.00015 2.05273 R28 2.63758 -0.00001 -0.00002 0.00000 -0.00002 2.63756 R29 2.05413 -0.00001 -0.00001 0.00000 -0.00001 2.05411 R30 2.63766 -0.00006 -0.00008 0.00000 -0.00008 2.63758 R31 2.05382 0.00000 0.00000 0.00000 0.00000 2.05382 R32 2.63571 -0.00002 -0.00001 0.00000 -0.00001 2.63570 R33 2.05411 -0.00000 -0.00001 0.00000 -0.00001 2.05411 R34 2.05279 -0.00001 0.00001 0.00000 0.00001 2.05280 R35 2.65015 0.00004 -0.00001 0.00000 -0.00001 2.65014 R36 2.65022 -0.00000 -0.00008 0.00000 -0.00008 2.65015 R37 2.63561 0.00002 0.00007 0.00000 0.00007 2.63568 R38 2.05268 0.00003 0.00007 0.00000 0.00007 2.05276 R39 2.63760 -0.00002 -0.00004 0.00000 -0.00004 2.63756 R40 2.05411 -0.00000 0.00000 0.00000 0.00000 2.05411 R41 2.63760 -0.00003 -0.00004 0.00000 -0.00004 2.63756 R42 2.05382 -0.00000 -0.00000 0.00000 -0.00000 2.05382 R43 2.63579 -0.00005 -0.00007 0.00000 -0.00007 2.63572 R44 2.05412 -0.00000 -0.00000 0.00000 -0.00000 2.05411 R45 2.05272 0.00000 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D136 -0.00020 0.00001 0.00013 0.00000 0.00013 -0.00007 D137 0.00189 0.00001 0.00040 0.00000 0.00040 0.00229 D138 3.14124 0.00000 0.00027 0.00000 0.00027 3.14151 D139 -3.13922 -0.00000 0.00003 0.00000 0.00003 -3.13919 D140 0.00012 -0.00001 -0.00010 0.00000 -0.00010 0.00002 D141 -0.00453 -0.00001 -0.00030 0.00000 -0.00030 -0.00483 D142 3.13375 -0.00002 -0.00049 0.00000 -0.00049 3.13326 D143 3.13930 -0.00000 -0.00018 0.00000 -0.00018 3.13912 D144 -0.00560 -0.00002 -0.00037 0.00000 -0.00037 -0.00597 D145 -3.14050 0.00001 0.00101 0.00000 0.00101 -3.13948 D146 0.00511 0.00000 0.00069 0.00000 0.00069 0.00581 D147 0.00205 0.00000 0.00024 0.00000 0.00024 0.00229 D148 -3.13553 -0.00001 -0.00008 0.00000 -0.00008 -3.13561 D149 -3.13755 -0.00002 -0.00122 0.00000 -0.00122 -3.13877 D150 0.00847 -0.00004 -0.00182 0.00000 -0.00182 0.00665 D151 0.00309 -0.00001 -0.00045 0.00000 -0.00045 0.00264 D152 -3.13407 -0.00003 -0.00105 0.00000 -0.00105 -3.13512 D153 -0.00535 0.00001 0.00039 0.00000 0.00039 -0.00496 D154 3.13939 -0.00001 -0.00017 0.00000 -0.00017 3.13921 D155 3.13221 0.00002 0.00071 0.00000 0.00071 3.13292 D156 -0.00624 0.00000 0.00015 0.00000 0.00015 -0.00609 D157 0.00346 -0.00002 -0.00081 0.00000 -0.00081 0.00265 D158 -3.13826 -0.00002 -0.00069 0.00000 -0.00069 -3.13895 D159 -3.14129 -0.00000 -0.00024 0.00000 -0.00024 -3.14153 D160 0.00018 0.00000 -0.00013 0.00000 -0.00013 0.00005 D161 0.00164 0.00002 0.00060 0.00000 0.00060 0.00224 D162 3.14094 0.00002 0.00052 0.00000 0.00052 3.14147 D163 -3.13982 0.00001 0.00048 0.00000 0.00048 -3.13934 D164 -0.00052 0.00001 0.00041 0.00000 0.00041 -0.00012 D165 -0.00496 -0.00000 0.00003 0.00000 0.00003 -0.00493 D166 3.13218 0.00002 0.00064 0.00000 0.00064 3.13282 D167 3.13891 -0.00000 0.00011 0.00000 0.00011 3.13902 D168 -0.00713 0.00002 0.00071 0.00000 0.00071 -0.00642 D169 -3.13831 -0.00001 -0.00058 0.00000 -0.00058 -3.13889 D170 0.00688 -0.00002 -0.00052 0.00000 -0.00052 0.00635 D171 0.00219 0.00002 0.00021 0.00000 0.00021 0.00240 D172 -3.13581 0.00001 0.00027 0.00000 0.00027 -3.13554 D173 -3.14024 0.00002 0.00071 0.00000 0.00071 -3.13953 D174 0.00597 -0.00000 -0.00003 0.00000 -0.00003 0.00594 D175 0.00244 -0.00001 -0.00008 0.00000 -0.00008 0.00237 D176 -3.13453 -0.00003 -0.00081 0.00000 -0.00081 -3.13535 D177 -0.00466 -0.00001 -0.00014 0.00000 -0.00014 -0.00480 D178 3.13922 -0.00001 -0.00009 0.00000 -0.00009 3.13913 D179 3.13333 -0.00000 -0.00020 0.00000 -0.00020 3.13313 D180 -0.00598 -0.00000 -0.00015 0.00000 -0.00015 -0.00613 D181 0.00245 -0.00000 -0.00006 0.00000 -0.00006 0.00239 D182 -3.13926 0.00000 0.00004 0.00000 0.00004 -3.13922 D183 -3.14144 -0.00001 -0.00011 0.00000 -0.00011 -3.14155 D184 0.00004 0.00000 -0.00002 0.00000 -0.00002 0.00003 D185 0.00216 0.00001 0.00019 0.00000 0.00019 0.00234 D186 3.14115 0.00002 0.00040 0.00000 0.00040 3.14155 D187 -3.13933 0.00000 0.00009 0.00000 0.00009 -3.13923 D188 -0.00033 0.00001 0.00031 0.00000 0.00031 -0.00003 D189 -0.00464 -0.00000 -0.00012 0.00000 -0.00012 -0.00476 D190 3.13232 0.00002 0.00062 0.00000 0.00062 3.13294 D191 3.13954 -0.00001 -0.00033 0.00000 -0.00033 3.13921 D192 -0.00669 0.00001 0.00041 0.00000 0.00041 -0.00628 Item Value Threshold Converged? Maximum Force 0.000242 0.000450 YES RMS Force 0.000047 0.000300 YES Maximum Displacement 0.047253 0.001800 NO RMS Displacement 0.010007 0.001200 NO Predicted change in Energy=-5.655026D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C42H30 Framework group C1[X(C42H30)] Deg. of freedom 210 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.180885 1.401078 0.000474 2 6 0 1.303647 0.543757 0.000199 3 6 0 1.122465 -0.857174 0.000472 4 6 0 -0.181317 -1.400800 0.000286 5 6 0 -1.304087 -0.543492 0.000075 6 6 0 -1.122955 0.857458 0.000656 7 6 0 -2.315515 1.768278 0.001622 8 6 0 -3.161969 1.844384 -1.113958 9 6 0 -4.269258 2.692462 -1.114810 10 6 0 -4.553671 3.476826 0.004088 11 6 0 -3.720493 3.408168 1.121738 12 6 0 -2.610473 2.563654 1.118409 13 1 0 -1.961979 2.521126 1.988833 14 1 0 -3.932520 4.014603 1.998566 15 1 0 -5.417554 4.136307 0.005029 16 1 0 -4.911332 2.738063 -1.990710 17 1 0 -2.951275 1.230855 -1.985264 18 6 0 -2.689083 -1.121078 -0.001148 19 6 0 -3.175706 -1.816063 -1.117803 20 6 0 -4.463852 -2.350845 -1.121565 21 6 0 -5.287707 -2.204959 -0.004400 22 6 0 -4.813978 -1.517986 1.114421 23 6 0 -3.527611 -0.978916 1.113906 24 1 0 -3.168341 -0.438399 1.984997 25 1 0 -5.447086 -1.398397 1.989872 26 1 0 -6.290816 -2.623266 -0.005661 27 1 0 -4.822508 -2.884054 -1.998265 28 1 0 -2.536961 -1.940314 -1.987588 29 6 0 -0.373569 -2.889022 0.000079 30 6 0 -0.917571 -3.542814 1.115126 31 6 0 -1.094208 -4.926323 1.117006 32 6 0 -0.734511 -5.681442 -0.000356 33 6 0 -0.194569 -5.042252 -1.117485 34 6 0 -0.013566 -3.659286 -1.115183 35 1 0 0.414490 -3.169406 -1.985123 36 1 0 0.089049 -5.620524 -1.993105 37 1 0 -0.873846 -6.759308 -0.000527 38 1 0 -1.515616 -5.413741 1.992440 39 1 0 -1.207037 -2.960352 1.985147 40 6 0 2.315052 -1.767960 0.001218 41 6 0 3.161672 -1.843608 -1.114234 42 6 0 4.269080 -2.691531 -1.115118 43 6 0 4.553395 -3.476158 0.003625 44 6 0 3.720005 -3.407961 1.121139 45 6 0 2.609861 -2.563594 1.117841 46 1 0 1.961153 -2.521351 1.988134 47 1 0 3.931943 -4.014645 1.997817 48 1 0 5.417380 -4.135505 0.004529 49 1 0 4.911366 -2.736776 -1.990882 50 1 0 2.950972 -1.229842 -1.985382 51 6 0 2.688815 1.120972 -0.000849 52 6 0 3.527464 0.977577 1.113971 53 6 0 4.814098 1.515977 1.114599 54 6 0 5.287974 2.203493 -0.003839 55 6 0 4.463951 2.350689 -1.120682 56 6 0 3.175509 1.816564 -1.117059 57 1 0 2.536605 1.941899 -1.986566 58 1 0 4.822689 2.884329 -1.997088 59 1 0 6.291334 2.621192 -0.005038 60 1 0 5.447299 1.395462 1.989859 61 1 0 3.168013 0.436716 1.984761 62 6 0 0.373505 2.889259 0.000110 63 6 0 0.013993 3.659517 -1.115327 64 6 0 0.195617 5.042391 -1.117826 65 6 0 0.735674 5.681535 -0.000710 66 6 0 1.094906 4.926443 1.116806 67 6 0 0.917693 3.542996 1.115096 68 1 0 1.206952 2.960532 1.985183 69 1 0 1.516408 5.413807 1.992224 70 1 0 0.875462 6.759343 -0.001054 71 1 0 -0.087603 5.620661 -1.993576 72 1 0 -0.414196 3.169704 -1.985235 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0971095 0.0970879 0.0531992 Standard basis: 6-31G(d) (6D, 7F) There are 690 symmetry adapted cartesian basis functions of A symmetry. There are 690 symmetry adapted basis functions of A symmetry. 690 basis functions, 1296 primitive gaussians, 690 cartesian basis functions 141 alpha electrons 141 beta electrons nuclear repulsion energy 4602.1698737374 Hartrees. NAtoms= 72 NActive= 72 NUniq= 72 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 690 RedAO= T EigKep= 1.37D-04 NBF= 690 NBsUse= 690 1.00D-06 EigRej= -1.00D+00 NBFU= 690 Initial guess from the checkpoint file: "/scratch/webmo-5066/610743/Gau-11051.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999513 0.000060 -0.000049 0.031209 Ang= 3.58 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1618.55040596 A.U. after 10 cycles NFock= 10 Conv=0.48D-08 -V/T= 2.0099 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000022400 0.000022292 0.000031440 2 6 0.000016672 -0.000007434 0.000001113 3 6 -0.000013430 0.000001039 -0.000006366 4 6 0.000022235 0.000005445 -0.000027576 5 6 -0.000009300 -0.000020805 0.000014329 6 6 -0.000008000 0.000010808 0.000028530 7 6 0.000005363 -0.000011984 -0.000065184 8 6 -0.000004320 -0.000016377 0.000025105 9 6 -0.000001699 0.000010365 -0.000001811 10 6 -0.000005052 0.000000065 0.000007304 11 6 0.000003230 -0.000008533 0.000009012 12 6 0.000018940 0.000016125 0.000007731 13 1 -0.000009634 -0.000002059 0.000016877 14 1 -0.000001192 0.000001204 0.000000397 15 1 0.000003856 0.000000389 -0.000000113 16 1 0.000000035 0.000000490 -0.000002023 17 1 0.000006456 0.000011193 0.000009755 18 6 -0.000013777 0.000024308 0.000017855 19 6 0.000002981 -0.000022508 -0.000012775 20 6 -0.000003649 0.000000427 0.000002835 21 6 -0.000003507 -0.000012314 0.000008330 22 6 -0.000009322 0.000012824 -0.000014569 23 6 -0.000003277 0.000002873 -0.000001561 24 1 0.000011036 -0.000006976 0.000002320 25 1 0.000007635 -0.000000264 0.000001904 26 1 0.000001032 -0.000001563 0.000001717 27 1 0.000000103 -0.000002512 -0.000003947 28 1 0.000004152 0.000021635 -0.000001993 29 6 -0.000013310 0.000002015 -0.000007999 30 6 0.000000649 0.000003941 -0.000005069 31 6 0.000002528 0.000000006 0.000005936 32 6 -0.000010001 -0.000000166 -0.000005141 33 6 -0.000004401 0.000006335 -0.000003877 34 6 0.000018306 0.000000484 -0.000003467 35 1 0.000010161 0.000003357 -0.000001146 36 1 0.000001190 -0.000002267 0.000001380 37 1 0.000000489 0.000000804 -0.000000536 38 1 -0.000001030 0.000001332 0.000004000 39 1 0.000009386 -0.000017404 0.000007220 40 6 -0.000004138 -0.000018677 0.000046454 41 6 0.000006883 -0.000010424 -0.000015850 42 6 0.000000190 0.000010234 -0.000001045 43 6 0.000004164 0.000005095 -0.000003797 44 6 0.000000417 -0.000018648 -0.000017513 45 6 -0.000016973 0.000011562 0.000010495 46 1 0.000007081 -0.000000772 -0.000004788 47 1 -0.000000335 0.000001008 -0.000000677 48 1 -0.000003674 -0.000000124 0.000000403 49 1 0.000002116 0.000002281 0.000000309 50 1 -0.000006871 0.000007819 -0.000002416 51 6 0.000029010 -0.000003547 -0.000052402 52 6 -0.000014031 0.000012358 -0.000017493 53 6 0.000007009 0.000007976 0.000013196 54 6 0.000001323 -0.000023997 0.000003946 55 6 0.000021644 0.000016081 -0.000016016 56 6 -0.000030519 -0.000012214 0.000026962 57 1 0.000000972 0.000026034 0.000000587 58 1 -0.000002982 -0.000004408 0.000004541 59 1 -0.000003561 -0.000004046 -0.000002522 60 1 -0.000008316 0.000002757 -0.000000294 61 1 -0.000009838 -0.000007318 0.000007288 62 6 0.000019963 -0.000012792 -0.000010963 63 6 -0.000000599 -0.000006925 -0.000000561 64 6 -0.000007174 -0.000001783 -0.000001843 65 6 0.000013385 0.000011302 0.000000190 66 6 0.000007843 -0.000001766 0.000000139 67 6 -0.000007758 0.000001521 0.000000315 68 1 -0.000008036 -0.000021304 -0.000005422 69 1 0.000000078 0.000000287 -0.000002903 70 1 -0.000000419 -0.000000274 0.000001302 71 1 0.000000313 -0.000002102 -0.000001032 72 1 -0.000006303 0.000008220 0.000001472 ------------------------------------------------------------------- Cartesian Forces: Max 0.000065184 RMS 0.000012302 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000050424 RMS 0.000010967 Search for a local minimum. Step number 47 out of a maximum of 406 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 19 20 21 22 23 24 25 26 27 29 30 31 32 33 28 34 35 36 37 38 39 40 41 42 43 44 45 46 47 DE= 2.69D-06 DEPred=-5.66D-06 R=-4.76D-01 Trust test=-4.76D-01 RLast= 2.45D-02 DXMaxT set to 5.00D-02 ITU= -1 1 -1 -1 1 1 -1 -1 1 -1 1 -1 1 0 1 -1 1 -1 -1 1 ITU= 1 -1 -1 1 0 1 0 1 -1 1 -1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 0 1 0 Eigenvalues --- 0.00045 0.00584 0.00802 0.00905 0.01502 Eigenvalues --- 0.01815 0.01979 0.02030 0.02175 0.02401 Eigenvalues --- 0.02443 0.02509 0.02624 0.02645 0.02665 Eigenvalues --- 0.02690 0.02706 0.02734 0.02740 0.02756 Eigenvalues --- 0.02767 0.02769 0.02776 0.02788 0.02791 Eigenvalues --- 0.02793 0.02800 0.02804 0.02806 0.02814 Eigenvalues --- 0.02817 0.02823 0.02829 0.02834 0.02839 Eigenvalues --- 0.02848 0.02851 0.02855 0.02856 0.02860 Eigenvalues --- 0.02860 0.02862 0.02864 0.02865 0.02867 Eigenvalues --- 0.02868 0.02868 0.02870 0.02871 0.02873 Eigenvalues --- 0.02875 0.02877 0.02878 0.02882 0.02885 Eigenvalues --- 0.02886 0.02889 0.02897 0.02900 0.02913 Eigenvalues --- 0.02922 0.02936 0.02946 0.02993 0.03049 Eigenvalues --- 0.03122 0.03369 0.04073 0.04544 0.14206 Eigenvalues --- 0.14920 0.15650 0.15763 0.15830 0.15887 Eigenvalues --- 0.15949 0.15966 0.15977 0.15985 0.15993 Eigenvalues --- 0.15996 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16001 0.16001 0.16003 Eigenvalues --- 0.16004 0.16005 0.16006 0.16012 0.16025 Eigenvalues --- 0.16037 0.16070 0.16175 0.16383 0.18334 Eigenvalues --- 0.20743 0.21487 0.21737 0.21870 0.21911 Eigenvalues --- 0.21988 0.21993 0.21995 0.22000 0.22007 Eigenvalues --- 0.22030 0.22096 0.22191 0.22450 0.22883 Eigenvalues --- 0.23332 0.23448 0.23485 0.23592 0.23690 Eigenvalues --- 0.23987 0.24214 0.24649 0.24893 0.25016 Eigenvalues --- 0.25253 0.25476 0.26063 0.28733 0.32855 Eigenvalues --- 0.33132 0.33139 0.33163 0.33176 0.33203 Eigenvalues --- 0.33217 0.33243 0.33252 0.33255 0.33261 Eigenvalues --- 0.33264 0.33266 0.33270 0.33273 0.33278 Eigenvalues --- 0.33279 0.33286 0.33288 0.33297 0.33299 Eigenvalues --- 0.33329 0.33338 0.33359 0.33449 0.33502 Eigenvalues --- 0.33639 0.33722 0.34458 0.35193 0.37687 Eigenvalues --- 0.39562 0.42970 0.44497 0.47652 0.48800 Eigenvalues --- 0.49440 0.49548 0.49891 0.50026 0.50104 Eigenvalues --- 0.50190 0.50209 0.50263 0.50373 0.50419 Eigenvalues --- 0.50796 0.51107 0.51828 0.52064 0.53057 Eigenvalues --- 0.53645 0.54192 0.54448 0.55139 0.55266 Eigenvalues --- 0.55416 0.55517 0.55562 0.55755 0.56094 Eigenvalues --- 0.56221 0.56314 0.56338 0.56423 0.56493 Eigenvalues --- 0.56629 0.56661 0.56710 0.56727 0.56761 Eigenvalues --- 0.56837 0.56939 0.57043 0.57184 0.57246 Eigenvalues --- 0.57356 0.58139 0.59015 0.59822 0.65384 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 47 46 45 44 43 42 41 40 39 38 RFO step: Lambda=-1.65376903D-06. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. RFO-DIIS uses 7 points instead of 10 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations DidBck=F Rises=T RFO-DIIS coefs: 0.87718 0.68350 -0.17628 0.35766 -0.85082 RFO-DIIS coefs: 0.12102 -0.01226 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00216515 RMS(Int)= 0.00000105 Iteration 2 RMS(Cart)= 0.00000143 RMS(Int)= 0.00000076 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000076 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66953 -0.00003 -0.00014 0.00002 -0.00011 2.66942 R2 2.66948 -0.00003 -0.00002 -0.00001 -0.00003 2.66945 R3 2.83571 -0.00000 -0.00009 0.00008 -0.00001 2.83571 R4 2.66943 0.00002 -0.00006 -0.00002 -0.00008 2.66934 R5 2.83577 -0.00001 0.00002 -0.00005 -0.00003 2.83573 R6 2.66938 0.00004 -0.00003 0.00010 0.00007 2.66946 R7 2.83572 0.00001 0.00004 -0.00003 0.00000 2.83572 R8 2.66953 -0.00003 -0.00011 0.00003 -0.00008 2.66945 R9 2.83570 0.00001 -0.00003 0.00002 -0.00001 2.83569 R10 2.66945 -0.00003 -0.00006 -0.00003 -0.00008 2.66936 R11 2.83574 -0.00001 0.00002 -0.00001 0.00001 2.83575 R12 2.83572 -0.00001 0.00004 -0.00002 0.00002 2.83574 R13 2.65020 -0.00003 0.00003 -0.00007 -0.00004 2.65016 R14 2.65023 -0.00003 -0.00000 -0.00008 -0.00008 2.65015 R15 2.63569 -0.00000 -0.00000 0.00000 0.00000 2.63570 R16 2.05275 0.00002 -0.00003 0.00006 0.00004 2.05279 R17 2.63754 0.00001 -0.00004 0.00004 0.00001 2.63755 R18 2.05411 0.00000 0.00001 -0.00001 0.00000 2.05411 R19 2.63753 0.00001 -0.00002 0.00003 0.00001 2.63754 R20 2.05382 -0.00000 0.00001 -0.00001 0.00000 2.05382 R21 2.63572 -0.00001 0.00001 -0.00002 -0.00001 2.63571 R22 2.05411 -0.00000 0.00001 -0.00001 -0.00000 2.05411 R23 2.05276 0.00002 0.00002 0.00002 0.00004 2.05280 R24 2.65015 0.00001 0.00001 -0.00003 -0.00001 2.65014 R25 2.65013 0.00001 0.00002 0.00001 0.00003 2.65016 R26 2.63570 0.00000 0.00002 -0.00001 0.00001 2.63571 R27 2.05273 0.00002 0.00004 0.00001 0.00005 2.05278 R28 2.63756 -0.00000 -0.00002 0.00001 -0.00001 2.63755 R29 2.05411 -0.00000 0.00001 -0.00001 -0.00001 2.05411 R30 2.63758 -0.00002 -0.00004 -0.00000 -0.00004 2.63754 R31 2.05382 0.00000 0.00001 -0.00001 0.00000 2.05382 R32 2.63570 -0.00000 -0.00001 0.00001 0.00000 2.63570 R33 2.05411 0.00000 0.00001 -0.00001 0.00000 2.05411 R34 2.05280 -0.00000 -0.00004 0.00002 -0.00002 2.05278 R35 2.65014 0.00002 0.00001 0.00002 0.00003 2.65018 R36 2.65015 0.00001 0.00001 0.00001 0.00002 2.65016 R37 2.63568 0.00000 0.00002 -0.00000 0.00002 2.63570 R38 2.05276 0.00001 0.00001 0.00003 0.00003 2.05279 R39 2.63756 -0.00001 -0.00004 0.00002 -0.00001 2.63755 R40 2.05411 -0.00000 0.00001 -0.00001 -0.00000 2.05411 R41 2.63756 -0.00001 -0.00002 0.00001 -0.00001 2.63754 R42 2.05382 0.00000 0.00001 -0.00001 0.00000 2.05382 R43 2.63572 -0.00001 0.00000 -0.00002 -0.00001 2.63571 R44 2.05411 -0.00000 0.00001 -0.00001 -0.00000 2.05411 R45 2.05278 -0.00000 -0.00001 0.00000 -0.00000 2.05277 R46 2.65015 -0.00001 0.00005 -0.00004 0.00001 2.65015 R47 2.65020 -0.00002 0.00001 -0.00004 -0.00004 2.65016 R48 2.63569 -0.00000 -0.00001 0.00001 0.00000 2.63570 R49 2.05277 0.00001 -0.00002 0.00005 0.00003 2.05280 R50 2.63755 0.00001 -0.00004 0.00004 -0.00000 2.63755 R51 2.05411 0.00000 0.00001 -0.00001 0.00000 2.05411 R52 2.63752 0.00001 -0.00002 0.00004 0.00002 2.63754 R53 2.05382 0.00000 0.00001 -0.00001 0.00000 2.05382 R54 2.63574 -0.00002 0.00000 -0.00003 -0.00003 2.63571 R55 2.05411 -0.00000 0.00001 -0.00001 -0.00000 2.05411 R56 2.05278 0.00000 0.00000 0.00001 0.00001 2.05280 R57 2.65015 0.00001 0.00001 0.00002 0.00003 2.65018 R58 2.65010 0.00003 0.00007 -0.00005 0.00002 2.65012 R59 2.63568 -0.00000 0.00001 -0.00000 0.00001 2.63569 R60 2.05278 0.00000 -0.00003 0.00004 0.00001 2.05278 R61 2.63760 -0.00002 -0.00006 0.00001 -0.00004 2.63756 R62 2.05411 0.00000 0.00000 -0.00001 -0.00000 2.05411 R63 2.63752 0.00001 0.00001 0.00001 0.00002 2.63754 R64 2.05382 0.00000 0.00001 -0.00001 0.00001 2.05382 R65 2.63574 -0.00001 -0.00001 -0.00001 -0.00002 2.63572 R66 2.05412 -0.00000 0.00001 -0.00002 -0.00001 2.05411 R67 2.05272 0.00002 0.00003 0.00003 0.00006 2.05278 R68 2.65017 0.00001 -0.00001 -0.00000 -0.00001 2.65015 R69 2.65014 0.00002 0.00002 0.00002 0.00004 2.65018 R70 2.63570 -0.00000 0.00001 -0.00001 0.00000 2.63570 R71 2.05277 0.00000 -0.00000 0.00000 0.00000 2.05277 R72 2.63758 -0.00002 -0.00004 0.00000 -0.00004 2.63754 R73 2.05411 -0.00000 0.00001 -0.00001 -0.00000 2.05411 R74 2.63754 -0.00000 -0.00002 0.00002 0.00000 2.63755 R75 2.05382 -0.00000 0.00001 -0.00001 0.00000 2.05382 R76 2.63570 -0.00001 0.00000 -0.00000 0.00000 2.63570 R77 2.05411 -0.00000 0.00001 -0.00001 0.00000 2.05411 R78 2.05276 0.00001 0.00001 0.00003 0.00003 2.05279 A1 2.09443 -0.00001 -0.00005 -0.00004 -0.00009 2.09434 A2 2.09422 0.00005 0.00010 0.00018 0.00028 2.09449 A3 2.09454 -0.00004 -0.00005 -0.00014 -0.00019 2.09435 A4 2.09432 -0.00000 0.00010 -0.00001 0.00009 2.09441 A5 2.09463 -0.00003 -0.00018 0.00002 -0.00016 2.09446 A6 2.09424 0.00004 0.00008 -0.00001 0.00007 2.09431 A7 2.09445 -0.00000 -0.00004 0.00004 -0.00001 2.09445 A8 2.09440 -0.00000 0.00007 -0.00011 -0.00004 2.09436 A9 2.09434 0.00001 -0.00002 0.00007 0.00004 2.09438 A10 2.09442 -0.00002 -0.00004 -0.00005 -0.00009 2.09434 A11 2.09431 0.00004 0.00008 -0.00002 0.00006 2.09437 A12 2.09445 -0.00002 -0.00004 0.00007 0.00003 2.09448 A13 2.09434 0.00001 0.00008 -0.00002 0.00005 2.09440 A14 2.09436 0.00003 0.00001 0.00007 0.00007 2.09444 A15 2.09448 -0.00003 -0.00007 -0.00005 -0.00013 2.09435 A16 2.09440 0.00003 -0.00003 0.00008 0.00005 2.09444 A17 2.09433 -0.00000 0.00003 0.00001 0.00004 2.09437 A18 2.09446 -0.00003 -0.00001 -0.00008 -0.00009 2.09437 A19 2.10842 -0.00001 -0.00007 -0.00007 -0.00014 2.10827 A20 2.10818 -0.00003 0.00005 -0.00005 0.00001 2.10819 A21 2.06658 0.00004 0.00002 0.00012 0.00014 2.06672 A22 2.10907 -0.00001 -0.00003 -0.00006 -0.00008 2.10898 A23 2.08327 0.00000 0.00008 -0.00007 0.00001 2.08328 A24 2.09085 0.00001 -0.00005 0.00012 0.00007 2.09092 A25 2.09786 -0.00001 -0.00000 -0.00002 -0.00003 2.09783 A26 2.08857 0.00001 0.00002 0.00003 0.00005 2.08862 A27 2.09675 0.00000 -0.00002 -0.00000 -0.00002 2.09673 A28 2.08594 0.00001 0.00004 0.00003 0.00007 2.08601 A29 2.09864 -0.00001 -0.00003 -0.00002 -0.00005 2.09859 A30 2.09861 -0.00000 -0.00001 -0.00002 -0.00003 2.09859 A31 2.09781 -0.00001 -0.00002 -0.00003 -0.00006 2.09776 A32 2.09678 0.00000 -0.00001 0.00000 -0.00000 2.09677 A33 2.08859 0.00000 0.00003 0.00003 0.00006 2.08865 A34 2.10910 -0.00001 -0.00001 -0.00003 -0.00004 2.10906 A35 2.08326 -0.00001 -0.00002 -0.00004 -0.00006 2.08320 A36 2.09083 0.00001 0.00002 0.00007 0.00010 2.09092 A37 2.10791 0.00003 0.00025 0.00012 0.00037 2.10827 A38 2.10854 -0.00002 -0.00022 -0.00012 -0.00035 2.10819 A39 2.06674 -0.00001 -0.00003 0.00001 -0.00002 2.06672 A40 2.10904 -0.00000 0.00001 -0.00000 0.00000 2.10905 A41 2.08313 0.00001 0.00008 0.00001 0.00009 2.08322 A42 2.09100 -0.00001 -0.00008 -0.00001 -0.00009 2.09091 A43 2.09776 0.00001 -0.00000 0.00000 0.00000 2.09777 A44 2.08862 0.00000 0.00002 0.00000 0.00002 2.08865 A45 2.09679 -0.00001 -0.00002 -0.00000 -0.00003 2.09677 A46 2.08600 0.00000 0.00001 0.00000 0.00001 2.08601 A47 2.09860 0.00000 -0.00001 0.00000 -0.00000 2.09859 A48 2.09859 -0.00000 0.00000 -0.00001 -0.00001 2.09859 A49 2.09783 0.00000 0.00001 -0.00001 -0.00001 2.09782 A50 2.09677 -0.00001 -0.00002 -0.00001 -0.00003 2.09674 A51 2.08858 0.00001 0.00002 0.00002 0.00004 2.08862 A52 2.10898 0.00001 0.00001 -0.00000 0.00001 2.10899 A53 2.08321 0.00001 0.00004 0.00002 0.00006 2.08326 A54 2.09099 -0.00001 -0.00005 -0.00001 -0.00007 2.09092 A55 2.10824 0.00001 0.00009 0.00006 0.00015 2.10839 A56 2.10824 -0.00000 -0.00008 -0.00005 -0.00013 2.10811 A57 2.06670 -0.00001 -0.00001 -0.00001 -0.00002 2.06668 A58 2.10905 -0.00000 -0.00002 -0.00001 -0.00003 2.10903 A59 2.08312 0.00002 0.00010 0.00008 0.00018 2.08330 A60 2.09100 -0.00002 -0.00008 -0.00007 -0.00015 2.09085 A61 2.09780 0.00000 0.00001 0.00001 0.00002 2.09782 A62 2.08861 -0.00000 0.00001 -0.00001 0.00000 2.08861 A63 2.09677 -0.00000 -0.00002 -0.00000 -0.00002 2.09675 A64 2.08597 0.00001 0.00002 -0.00001 0.00001 2.08598 A65 2.09860 -0.00000 -0.00001 0.00000 -0.00000 2.09860 A66 2.09861 -0.00000 -0.00001 0.00000 -0.00001 2.09860 A67 2.09782 -0.00000 -0.00002 -0.00001 -0.00003 2.09780 A68 2.09677 -0.00000 -0.00001 0.00001 -0.00001 2.09676 A69 2.08859 0.00000 0.00003 0.00000 0.00003 2.08862 A70 2.10901 0.00001 0.00002 0.00002 0.00004 2.10905 A71 2.08327 0.00000 -0.00001 0.00002 0.00001 2.08328 A72 2.09090 -0.00001 -0.00001 -0.00004 -0.00005 2.09085 A73 2.10845 -0.00002 -0.00016 0.00000 -0.00016 2.10829 A74 2.10807 0.00000 0.00019 -0.00008 0.00011 2.10818 A75 2.06666 0.00002 -0.00002 0.00008 0.00005 2.06671 A76 2.10903 -0.00001 -0.00000 -0.00004 -0.00004 2.10899 A77 2.08322 0.00001 0.00009 -0.00002 0.00007 2.08329 A78 2.09093 -0.00000 -0.00008 0.00006 -0.00003 2.09090 A79 2.09785 -0.00001 0.00000 -0.00002 -0.00002 2.09784 A80 2.08860 0.00000 0.00001 0.00002 0.00002 2.08862 A81 2.09674 0.00000 -0.00001 0.00000 -0.00001 2.09673 A82 2.08596 0.00001 0.00003 0.00002 0.00004 2.08600 A83 2.09861 -0.00000 -0.00001 -0.00001 -0.00002 2.09859 A84 2.09861 -0.00000 -0.00001 -0.00001 -0.00002 2.09859 A85 2.09780 -0.00001 -0.00002 -0.00002 -0.00004 2.09776 A86 2.09678 0.00000 -0.00001 -0.00000 -0.00001 2.09677 A87 2.08861 0.00000 0.00002 0.00003 0.00005 2.08865 A88 2.10906 -0.00000 0.00001 -0.00002 -0.00000 2.10906 A89 2.08323 -0.00000 0.00001 -0.00003 -0.00003 2.08320 A90 2.09089 0.00000 -0.00002 0.00005 0.00003 2.09092 A91 2.10844 -0.00001 -0.00010 -0.00019 -0.00030 2.10815 A92 2.10795 0.00003 0.00021 0.00016 0.00037 2.10832 A93 2.06679 -0.00002 -0.00010 0.00003 -0.00007 2.06672 A94 2.10894 0.00002 0.00006 -0.00001 0.00006 2.10900 A95 2.08320 0.00001 0.00006 -0.00001 0.00005 2.08324 A96 2.09104 -0.00002 -0.00012 0.00001 -0.00010 2.09094 A97 2.09784 -0.00000 0.00000 -0.00003 -0.00003 2.09781 A98 2.08856 0.00001 0.00003 0.00005 0.00008 2.08864 A99 2.09678 -0.00001 -0.00003 -0.00002 -0.00005 2.09673 A100 2.08600 0.00000 -0.00000 0.00002 0.00001 2.08601 A101 2.09859 -0.00000 0.00001 -0.00002 -0.00001 2.09858 A102 2.09860 0.00000 -0.00000 0.00000 -0.00000 2.09860 A103 2.09777 0.00000 -0.00000 -0.00000 -0.00000 2.09777 A104 2.09682 -0.00001 -0.00004 -0.00001 -0.00006 2.09677 A105 2.08859 0.00000 0.00004 0.00001 0.00006 2.08865 A106 2.10902 0.00001 0.00005 -0.00002 0.00003 2.10905 A107 2.08315 0.00001 0.00007 0.00001 0.00007 2.08322 A108 2.09101 -0.00002 -0.00011 0.00001 -0.00011 2.09091 A109 2.10829 -0.00002 -0.00015 0.00000 -0.00015 2.10814 A110 2.10821 0.00002 0.00015 -0.00001 0.00015 2.10836 A111 2.06668 -0.00001 -0.00000 0.00000 0.00000 2.06668 A112 2.10901 0.00001 0.00002 0.00002 0.00004 2.10905 A113 2.08327 0.00000 -0.00002 0.00003 0.00001 2.08329 A114 2.09089 -0.00001 -0.00000 -0.00005 -0.00005 2.09085 A115 2.09783 -0.00000 -0.00003 -0.00001 -0.00003 2.09780 A116 2.08860 0.00000 0.00002 0.00000 0.00002 2.08862 A117 2.09675 0.00000 0.00001 0.00001 0.00002 2.09676 A118 2.08597 0.00001 0.00002 -0.00001 0.00001 2.08598 A119 2.09859 -0.00000 0.00000 0.00000 0.00001 2.09860 A120 2.09862 -0.00000 -0.00002 0.00000 -0.00002 2.09860 A121 2.09779 0.00001 0.00002 0.00002 0.00003 2.09782 A122 2.09678 -0.00000 -0.00003 -0.00000 -0.00003 2.09675 A123 2.08861 -0.00000 0.00001 -0.00001 -0.00000 2.08861 A124 2.10907 -0.00001 -0.00003 -0.00002 -0.00005 2.10902 A125 2.08312 0.00002 0.00009 0.00009 0.00018 2.08330 A126 2.09098 -0.00001 -0.00006 -0.00007 -0.00013 2.09085 D1 -0.00030 0.00000 0.00037 0.00012 0.00049 0.00019 D2 3.14093 0.00000 0.00067 0.00016 0.00083 -3.14142 D3 -3.14154 -0.00000 0.00014 0.00012 0.00026 -3.14128 D4 -0.00030 -0.00000 0.00045 0.00015 0.00060 0.00030 D5 -0.00040 -0.00000 0.00007 -0.00016 -0.00009 -0.00049 D6 3.14107 -0.00001 0.00015 -0.00016 -0.00000 3.14107 D7 3.14084 0.00001 0.00029 -0.00016 0.00014 3.14097 D8 -0.00087 0.00000 0.00038 -0.00016 0.00022 -0.00065 D9 1.95811 -0.00001 -0.00077 0.00018 -0.00060 1.95752 D10 -1.18317 -0.00002 -0.00096 0.00018 -0.00077 -1.18395 D11 -1.18313 -0.00002 -0.00100 0.00017 -0.00082 -1.18395 D12 1.95878 -0.00002 -0.00118 0.00018 -0.00100 1.95777 D13 0.00060 -0.00000 -0.00038 0.00011 -0.00027 0.00033 D14 -3.14079 -0.00000 -0.00060 0.00019 -0.00041 -3.14120 D15 -3.14063 -0.00000 -0.00068 0.00008 -0.00061 -3.14124 D16 0.00116 -0.00000 -0.00090 0.00016 -0.00075 0.00041 D17 1.95828 -0.00002 -0.00130 -0.00032 -0.00162 1.95666 D18 -1.18350 -0.00002 -0.00114 -0.00045 -0.00160 -1.18509 D19 -1.18367 -0.00002 -0.00099 -0.00029 -0.00128 -1.18495 D20 1.95774 -0.00002 -0.00084 -0.00042 -0.00126 1.95648 D21 -0.00020 -0.00001 -0.00004 -0.00031 -0.00035 -0.00055 D22 3.14121 -0.00000 -0.00001 -0.00028 -0.00029 3.14092 D23 3.14119 -0.00001 0.00018 -0.00039 -0.00021 3.14098 D24 -0.00058 -0.00000 0.00021 -0.00036 -0.00015 -0.00074 D25 -1.18464 -0.00001 -0.00055 0.00036 -0.00018 -1.18483 D26 1.95654 -0.00000 -0.00025 0.00024 -0.00000 1.95654 D27 1.95715 -0.00001 -0.00076 0.00044 -0.00032 1.95683 D28 -1.18485 -0.00000 -0.00046 0.00032 -0.00014 -1.18499 D29 -0.00049 0.00001 0.00047 0.00027 0.00074 0.00025 D30 3.14080 0.00000 0.00078 0.00030 0.00108 -3.14130 D31 3.14128 0.00001 0.00045 0.00024 0.00069 -3.14122 D32 -0.00061 0.00000 0.00075 0.00028 0.00103 0.00042 D33 1.95871 -0.00002 -0.00123 0.00018 -0.00105 1.95766 D34 -1.18292 -0.00002 -0.00124 0.00005 -0.00119 -1.18411 D35 -1.18307 -0.00002 -0.00120 0.00021 -0.00099 -1.18406 D36 1.95849 -0.00002 -0.00121 0.00008 -0.00113 1.95736 D37 0.00080 -0.00000 -0.00049 -0.00004 -0.00052 0.00027 D38 -3.14068 -0.00000 -0.00057 -0.00004 -0.00061 -3.14129 D39 -3.14050 -0.00000 -0.00079 -0.00007 -0.00086 -3.14137 D40 0.00121 0.00000 -0.00088 -0.00007 -0.00095 0.00026 D41 -1.18405 -0.00001 -0.00100 -0.00013 -0.00112 -1.18517 D42 1.95754 -0.00001 -0.00105 0.00002 -0.00103 1.95651 D43 1.95725 -0.00002 -0.00069 -0.00009 -0.00078 1.95647 D44 -1.18435 -0.00001 -0.00074 0.00005 -0.00069 -1.18504 D45 1.95682 0.00000 -0.00037 0.00036 -0.00001 1.95681 D46 -1.18502 0.00000 -0.00022 0.00024 0.00002 -1.18500 D47 -1.18489 -0.00000 -0.00028 0.00036 0.00008 -1.18481 D48 1.95645 -0.00000 -0.00013 0.00024 0.00011 1.95656 D49 -3.13958 0.00000 0.00021 -0.00016 0.00005 -3.13952 D50 0.00583 0.00000 0.00005 0.00001 0.00005 0.00588 D51 0.00226 0.00000 0.00007 -0.00004 0.00002 0.00229 D52 -3.13552 0.00000 -0.00010 0.00012 0.00002 -3.13550 D53 -3.13882 -0.00000 -0.00013 0.00018 0.00005 -3.13877 D54 0.00627 0.00000 -0.00010 0.00029 0.00019 0.00646 D55 0.00252 0.00000 0.00001 0.00007 0.00008 0.00260 D56 -3.13557 0.00000 0.00004 0.00018 0.00022 -3.13535 D57 -0.00476 -0.00000 -0.00007 -0.00003 -0.00010 -0.00486 D58 3.13918 -0.00000 -0.00003 0.00003 0.00000 3.13918 D59 3.13300 -0.00000 0.00010 -0.00020 -0.00010 3.13291 D60 -0.00624 0.00000 0.00014 -0.00014 0.00000 -0.00624 D61 0.00243 0.00000 -0.00001 0.00008 0.00007 0.00250 D62 -3.13925 0.00000 0.00006 0.00004 0.00010 -3.13915 D63 -3.14152 -0.00000 -0.00005 0.00002 -0.00003 -3.14155 D64 -0.00002 0.00000 0.00002 -0.00002 -0.00000 -0.00002 D65 0.00232 0.00000 0.00009 -0.00005 0.00003 0.00235 D66 3.14156 -0.00000 0.00004 -0.00006 -0.00002 3.14154 D67 -3.13918 0.00000 0.00002 -0.00001 0.00000 -3.13918 D68 0.00006 -0.00000 -0.00003 -0.00002 -0.00005 0.00001 D69 -0.00484 -0.00000 -0.00009 -0.00002 -0.00011 -0.00494 D70 3.13324 -0.00001 -0.00012 -0.00013 -0.00025 3.13299 D71 3.13910 0.00000 -0.00004 -0.00002 -0.00006 3.13904 D72 -0.00601 -0.00000 -0.00007 -0.00012 -0.00020 -0.00621 D73 -3.13904 0.00000 -0.00011 0.00015 0.00004 -3.13900 D74 0.00629 -0.00000 -0.00018 0.00015 -0.00004 0.00625 D75 0.00255 -0.00000 -0.00006 0.00002 -0.00005 0.00251 D76 -3.13530 -0.00001 -0.00013 0.00001 -0.00012 -3.13542 D77 -3.13921 -0.00000 0.00008 -0.00015 -0.00007 -3.13927 D78 0.00618 -0.00001 -0.00004 -0.00022 -0.00026 0.00592 D79 0.00238 0.00000 0.00003 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-3.13944 D98 0.00602 -0.00001 -0.00012 -0.00010 -0.00022 0.00580 D99 0.00229 0.00000 0.00004 -0.00000 0.00004 0.00233 D100 -3.13554 -0.00000 -0.00011 0.00003 -0.00008 -3.13562 D101 -3.13913 0.00000 0.00002 0.00009 0.00011 -3.13902 D102 0.00609 -0.00000 -0.00002 -0.00000 -0.00002 0.00607 D103 0.00243 -0.00000 0.00001 -0.00004 -0.00003 0.00241 D104 -3.13554 -0.00001 -0.00003 -0.00013 -0.00016 -3.13569 D105 -0.00470 -0.00000 -0.00006 0.00001 -0.00005 -0.00474 D106 3.13926 -0.00000 -0.00010 0.00004 -0.00006 3.13920 D107 3.13311 0.00000 0.00010 -0.00002 0.00008 3.13319 D108 -0.00612 0.00000 0.00005 0.00001 0.00007 -0.00605 D109 0.00234 0.00000 0.00002 0.00002 0.00004 0.00238 D110 -3.13925 0.00000 0.00002 0.00000 0.00002 -3.13923 D111 3.14156 0.00000 0.00006 -0.00001 0.00005 -3.14157 D112 -0.00003 0.00000 0.00006 -0.00003 0.00003 0.00000 D113 0.00234 0.00000 0.00003 -0.00006 -0.00003 0.00231 D114 -3.14159 0.00000 0.00002 -0.00001 0.00001 -3.14158 D115 -3.13924 0.00000 0.00003 -0.00004 -0.00001 -3.13926 D116 0.00001 0.00000 0.00002 0.00000 0.00002 0.00003 D117 -0.00477 -0.00000 -0.00004 0.00007 0.00002 -0.00475 D118 3.13318 0.00000 -0.00001 0.00016 0.00015 3.13334 D119 3.13915 -0.00000 -0.00004 0.00002 -0.00001 3.13914 D120 -0.00608 0.00000 0.00000 0.00011 0.00011 -0.00596 D121 -3.13975 0.00001 0.00037 -0.00014 0.00023 -3.13952 D122 0.00564 0.00000 0.00021 0.00000 0.00021 0.00585 D123 0.00224 0.00000 0.00008 -0.00003 0.00005 0.00229 D124 -3.13555 0.00000 -0.00008 0.00012 0.00003 -3.13552 D125 -3.13865 -0.00000 -0.00029 0.00012 -0.00017 -3.13882 D126 0.00643 0.00000 -0.00026 0.00029 0.00002 0.00645 D127 0.00255 0.00000 -0.00000 0.00001 0.00001 0.00256 D128 -3.13556 0.00000 0.00003 0.00018 0.00020 -3.13536 D129 -0.00476 -0.00000 -0.00007 -0.00000 -0.00007 -0.00483 D130 3.13924 -0.00000 -0.00006 0.00000 -0.00006 3.13918 D131 3.13301 -0.00000 0.00010 -0.00015 -0.00005 3.13296 D132 -0.00617 -0.00000 0.00010 -0.00014 -0.00004 -0.00621 D133 0.00246 0.00000 -0.00003 0.00005 0.00002 0.00248 D134 -3.13924 0.00000 0.00006 0.00002 0.00008 -3.13916 D135 -3.14155 0.00000 -0.00003 0.00004 0.00001 -3.14154 D136 -0.00007 0.00000 0.00005 0.00002 0.00007 -0.00000 D137 0.00229 0.00000 0.00010 -0.00006 0.00004 0.00233 D138 3.14151 -0.00000 0.00007 -0.00004 0.00003 3.14154 D139 -3.13919 0.00000 0.00002 -0.00004 -0.00002 -3.13921 D140 0.00002 -0.00000 -0.00001 -0.00001 -0.00002 -0.00000 D141 -0.00483 -0.00000 -0.00009 0.00003 -0.00006 -0.00489 D142 3.13326 -0.00001 -0.00012 -0.00013 -0.00025 3.13301 D143 3.13912 0.00000 -0.00006 0.00001 -0.00005 3.13908 D144 -0.00597 -0.00000 -0.00008 -0.00016 -0.00024 -0.00621 D145 -3.13948 0.00000 0.00022 -0.00002 0.00020 -3.13928 D146 0.00581 -0.00000 0.00013 -0.00000 0.00013 0.00594 D147 0.00229 0.00000 0.00007 0.00011 0.00018 0.00247 D148 -3.13561 -0.00000 -0.00002 0.00013 0.00011 -3.13550 D149 -3.13877 -0.00000 -0.00024 0.00003 -0.00021 -3.13898 D150 0.00665 -0.00001 -0.00038 0.00002 -0.00036 0.00629 D151 0.00264 -0.00000 -0.00009 -0.00010 -0.00019 0.00245 D152 -3.13512 -0.00001 -0.00023 -0.00011 -0.00033 -3.13546 D153 -0.00496 0.00000 0.00006 -0.00004 0.00002 -0.00494 D154 3.13921 -0.00000 -0.00005 -0.00004 -0.00009 3.13912 D155 3.13292 0.00000 0.00015 -0.00006 0.00009 3.13301 D156 -0.00609 -0.00000 0.00004 -0.00006 -0.00002 -0.00611 D157 0.00265 -0.00001 -0.00017 -0.00004 -0.00021 0.00244 D158 -3.13895 -0.00000 -0.00014 -0.00006 -0.00020 -3.13915 D159 -3.14153 -0.00000 -0.00006 -0.00004 -0.00010 3.14155 D160 0.00005 0.00000 -0.00003 -0.00006 -0.00009 -0.00003 D161 0.00224 0.00001 0.00015 0.00006 0.00021 0.00245 D162 3.14147 0.00000 0.00011 0.00001 0.00012 3.14159 D163 -3.13934 0.00000 0.00012 0.00007 0.00019 -3.13915 D164 -0.00012 0.00000 0.00008 0.00003 0.00011 -0.00001 D165 -0.00493 -0.00000 -0.00002 0.00001 -0.00001 -0.00493 D166 3.13282 0.00000 0.00012 0.00002 0.00014 3.13296 D167 3.13902 0.00000 0.00002 0.00006 0.00008 3.13910 D168 -0.00642 0.00001 0.00016 0.00007 0.00023 -0.00619 D169 -3.13889 -0.00000 -0.00014 0.00001 -0.00013 -3.13902 D170 0.00635 -0.00001 -0.00019 -0.00008 -0.00028 0.00608 D171 0.00240 0.00000 0.00004 0.00000 0.00004 0.00244 D172 -3.13554 -0.00000 -0.00001 -0.00009 -0.00010 -3.13564 D173 -3.13953 0.00000 0.00017 -0.00008 0.00009 -3.13944 D174 0.00594 -0.00000 -0.00005 -0.00010 -0.00015 0.00579 D175 0.00237 -0.00000 -0.00001 -0.00008 -0.00009 0.00228 D176 -3.13535 -0.00001 -0.00023 -0.00010 -0.00033 -3.13568 D177 -0.00480 -0.00000 -0.00004 0.00009 0.00005 -0.00475 D178 3.13913 -0.00000 -0.00003 0.00003 0.00000 3.13913 D179 3.13313 0.00000 0.00002 0.00018 0.00019 3.13332 D180 -0.00613 0.00000 0.00002 0.00012 0.00015 -0.00598 D181 0.00239 -0.00000 0.00000 -0.00010 -0.00010 0.00229 D182 -3.13922 0.00000 0.00001 -0.00007 -0.00006 -3.13928 D183 -3.14155 -0.00000 -0.00001 -0.00004 -0.00005 3.14158 D184 0.00003 0.00000 0.00000 -0.00002 -0.00002 0.00001 D185 0.00234 0.00000 0.00003 0.00002 0.00005 0.00239 D186 3.14155 0.00000 0.00008 0.00001 0.00009 -3.14154 D187 -3.13923 0.00000 0.00002 -0.00000 0.00002 -3.13921 D188 -0.00003 0.00000 0.00008 -0.00002 0.00006 0.00003 D189 -0.00476 -0.00000 -0.00003 0.00007 0.00004 -0.00472 D190 3.13294 0.00001 0.00020 0.00009 0.00028 3.13322 D191 3.13921 -0.00000 -0.00008 0.00008 0.00000 3.13921 D192 -0.00628 0.00000 0.00014 0.00010 0.00024 -0.00604 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.010465 0.001800 NO RMS Displacement 0.002165 0.001200 NO Predicted change in Energy=-3.046658D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C42H30 Framework group C1[X(C42H30)] Deg. of freedom 210 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.074847 1.410646 -0.000082 2 6 0 1.259033 0.640499 0.000034 3 6 0 1.184179 -0.770071 0.000223 4 6 0 -0.074860 -1.410623 -0.000111 5 6 0 -1.259063 -0.640471 0.000040 6 6 0 -1.184197 0.770110 0.000221 7 6 0 -2.442188 1.588211 0.000779 8 6 0 -3.291732 1.599611 -1.114965 9 6 0 -4.459929 2.361610 -1.116297 10 6 0 -4.802970 3.122611 0.002301 11 6 0 -3.967195 3.117576 1.120116 12 6 0 -2.796490 2.359429 1.117206 13 1 0 -2.146567 2.366468 1.987599 14 1 0 -4.224635 3.706585 1.996664 15 1 0 -5.714259 3.714864 0.002883 16 1 0 -5.103528 2.358239 -1.992261 17 1 0 -3.035096 1.003353 -1.985965 18 6 0 -2.596603 -1.320787 0.000068 19 6 0 -3.031213 -2.050064 -1.116164 20 6 0 -4.275514 -2.680187 -1.118310 21 6 0 -5.106384 -2.596991 0.000079 22 6 0 -4.684088 -1.876608 1.118458 23 6 0 -3.441884 -1.242366 1.116350 24 1 0 -3.123013 -0.676776 1.987236 25 1 0 -5.323147 -1.805276 1.994848 26 1 0 -6.075180 -3.089583 0.000091 27 1 0 -4.594358 -3.238591 -1.994703 28 1 0 -2.386277 -2.125681 -1.987002 29 6 0 -0.154260 -2.909103 -0.000788 30 6 0 -0.646132 -3.602690 1.114452 31 6 0 -0.717876 -4.995595 1.115616 32 6 0 -0.303556 -5.720804 -0.002629 33 6 0 0.185352 -5.042104 -1.119944 34 6 0 0.261512 -3.649433 -1.116936 35 1 0 0.650272 -3.128203 -1.987102 36 1 0 0.510744 -5.596863 -1.996248 37 1 0 -0.361201 -6.806109 -0.003337 38 1 0 -1.100267 -5.513922 1.991206 39 1 0 -0.977671 -3.044361 1.985301 40 6 0 2.442180 -1.588137 0.000856 41 6 0 3.291791 -1.599554 -1.114832 42 6 0 4.460001 -2.361537 -1.116077 43 6 0 4.802978 -3.122534 0.002543 44 6 0 3.967132 -3.117489 1.120306 45 6 0 2.796442 -2.359323 1.117328 46 1 0 2.146479 -2.366346 1.987691 47 1 0 4.224517 -3.706491 1.996874 48 1 0 5.714272 -3.714778 0.003186 49 1 0 5.103649 -2.358172 -1.992004 50 1 0 3.035201 -1.003350 -1.985888 51 6 0 2.596585 1.320770 -0.000067 52 6 0 3.441980 1.242200 1.116133 53 6 0 4.684214 1.876366 1.118185 54 6 0 5.106456 2.596801 -0.000189 55 6 0 4.275506 2.680103 -1.118506 56 6 0 3.031158 2.050058 -1.116295 57 1 0 2.386161 2.125770 -1.987078 58 1 0 4.594322 3.238526 -1.994896 59 1 0 6.075277 3.089344 -0.000221 60 1 0 5.323353 1.804945 1.994508 61 1 0 3.123154 0.676523 1.986982 62 6 0 0.154239 2.909137 -0.000694 63 6 0 -0.261704 3.649553 -1.116716 64 6 0 -0.185545 5.042223 -1.119621 65 6 0 0.303534 5.720833 -0.002326 66 6 0 0.718001 4.995537 1.115807 67 6 0 0.646244 3.602631 1.114546 68 1 0 0.977869 3.044233 1.985316 69 1 0 1.100502 5.513792 1.991392 70 1 0 0.361199 6.806138 -0.002969 71 1 0 -0.511068 5.597052 -1.995832 72 1 0 -0.650613 3.128401 -1.986862 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0971087 0.0970866 0.0532016 Standard basis: 6-31G(d) (6D, 7F) There are 690 symmetry adapted cartesian basis functions of A symmetry. There are 690 symmetry adapted basis functions of A symmetry. 690 basis functions, 1296 primitive gaussians, 690 cartesian basis functions 141 alpha electrons 141 beta electrons nuclear repulsion energy 4602.1362950232 Hartrees. NAtoms= 72 NActive= 72 NUniq= 72 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 690 RedAO= T EigKep= 1.37D-04 NBF= 690 NBsUse= 690 1.00D-06 EigRej= -1.00D+00 NBFU= 690 Initial guess from the checkpoint file: "/scratch/webmo-5066/610743/Gau-11051.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999286 0.000017 -0.000006 -0.037784 Ang= 4.33 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1618.55041192 A.U. after 8 cycles NFock= 8 Conv=0.30D-08 -V/T= 2.0099 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000021942 -0.000007915 -0.000015202 2 6 -0.000028117 -0.000003766 -0.000011527 3 6 0.000050374 0.000002826 0.000012882 4 6 -0.000030625 -0.000009787 0.000003104 5 6 0.000020714 -0.000008479 0.000018097 6 6 -0.000038500 0.000001805 -0.000016048 7 6 0.000015890 0.000011886 -0.000024262 8 6 0.000009222 -0.000016764 0.000001191 9 6 -0.000007748 0.000010992 -0.000007899 10 6 -0.000004001 -0.000002887 -0.000001264 11 6 -0.000007395 0.000011370 0.000013012 12 6 0.000004292 -0.000007692 0.000014352 13 1 0.000002947 0.000001608 0.000000100 14 1 -0.000001280 0.000000815 0.000000719 15 1 0.000002237 -0.000000201 -0.000000536 16 1 0.000000577 0.000000997 0.000000553 17 1 -0.000000281 -0.000004436 0.000004598 18 6 -0.000004469 -0.000005528 0.000007447 19 6 0.000008671 0.000001714 0.000011107 20 6 -0.000001729 -0.000017517 0.000003374 21 6 0.000000577 0.000004568 -0.000005352 22 6 -0.000007812 -0.000004125 -0.000004927 23 6 0.000009303 0.000015764 0.000001215 24 1 -0.000001057 -0.000001975 -0.000002719 25 1 -0.000000277 -0.000000232 -0.000000315 26 1 0.000000534 -0.000000040 0.000000530 27 1 0.000000398 0.000000380 0.000000612 28 1 -0.000000540 0.000006501 -0.000006348 29 6 0.000033479 -0.000000288 -0.000011845 30 6 -0.000012682 0.000007817 0.000004486 31 6 -0.000005172 -0.000002849 0.000002066 32 6 0.000002724 0.000003016 0.000002208 33 6 -0.000001081 0.000001339 -0.000009038 34 6 0.000011134 -0.000002775 0.000001854 35 1 -0.000010572 -0.000005666 0.000001058 36 1 -0.000000464 -0.000000516 0.000001046 37 1 0.000000426 0.000000012 -0.000000616 38 1 -0.000000382 -0.000000710 0.000000303 39 1 0.000000964 0.000007101 -0.000008310 40 6 -0.000006979 0.000018610 0.000027994 41 6 -0.000008909 -0.000008562 0.000004337 42 6 0.000010279 0.000012963 0.000004245 43 6 0.000002272 -0.000003022 0.000000787 44 6 0.000005691 0.000004912 -0.000014202 45 6 -0.000001815 -0.000006281 -0.000015385 46 1 -0.000002654 0.000001577 -0.000001565 47 1 0.000001099 0.000000339 -0.000000996 48 1 -0.000001567 0.000000263 0.000000629 49 1 -0.000000553 0.000000782 -0.000000691 50 1 -0.000000479 -0.000009759 -0.000002405 51 6 -0.000000098 -0.000022959 0.000007272 52 6 -0.000006114 0.000017013 -0.000011590 53 6 0.000003696 0.000000645 0.000006468 54 6 0.000000885 0.000002941 0.000005093 55 6 0.000002382 -0.000017571 0.000000003 56 6 -0.000013813 0.000001208 -0.000014486 57 1 0.000001893 0.000008736 0.000003143 58 1 -0.000000097 0.000000415 -0.000001371 59 1 -0.000000224 0.000000327 -0.000000493 60 1 0.000001447 -0.000000841 0.000000443 61 1 -0.000002760 -0.000001514 0.000002326 62 6 -0.000026264 0.000002167 0.000017082 63 6 -0.000012770 0.000001101 -0.000001628 64 6 0.000000454 0.000004623 0.000008405 65 6 -0.000002917 0.000002788 -0.000002578 66 6 0.000006553 -0.000005162 -0.000001081 67 6 0.000009685 0.000007370 -0.000008704 68 1 -0.000000190 0.000008988 0.000007684 69 1 -0.000000021 -0.000000343 -0.000000074 70 1 -0.000000234 -0.000000517 0.000000111 71 1 0.000000324 -0.000000993 -0.000000686 72 1 0.000009578 -0.000006607 0.000002206 ------------------------------------------------------------------- Cartesian Forces: Max 0.000050374 RMS 0.000009560 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000040445 RMS 0.000007080 Search for a local minimum. Step number 48 out of a maximum of 406 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 19 20 21 22 23 24 25 26 27 29 30 31 32 33 28 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 DE= -5.96D-06 DEPred=-3.05D-07 R= 1.96D+01 TightC=F SS= 1.41D+00 RLast= 5.59D-03 DXNew= 8.4090D-02 1.6774D-02 Trust test= 1.96D+01 RLast= 5.59D-03 DXMaxT set to 5.00D-02 ITU= 1 -1 1 -1 -1 1 1 -1 -1 1 -1 1 -1 1 0 1 -1 1 -1 -1 ITU= 1 1 -1 -1 1 0 1 0 1 -1 1 -1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00012 0.00222 0.00429 0.00748 0.01230 Eigenvalues --- 0.01559 0.01658 0.02107 0.02244 0.02323 Eigenvalues --- 0.02481 0.02557 0.02629 0.02635 0.02676 Eigenvalues --- 0.02690 0.02721 0.02729 0.02738 0.02750 Eigenvalues --- 0.02759 0.02774 0.02777 0.02786 0.02789 Eigenvalues --- 0.02795 0.02796 0.02804 0.02809 0.02812 Eigenvalues --- 0.02819 0.02822 0.02829 0.02832 0.02837 Eigenvalues --- 0.02847 0.02852 0.02855 0.02857 0.02859 Eigenvalues --- 0.02861 0.02862 0.02863 0.02864 0.02866 Eigenvalues --- 0.02867 0.02868 0.02871 0.02872 0.02874 Eigenvalues --- 0.02875 0.02875 0.02878 0.02882 0.02885 Eigenvalues --- 0.02887 0.02888 0.02894 0.02898 0.02913 Eigenvalues --- 0.02924 0.02938 0.02954 0.03039 0.03117 Eigenvalues --- 0.03177 0.03865 0.04749 0.06294 0.14470 Eigenvalues --- 0.15063 0.15450 0.15776 0.15814 0.15897 Eigenvalues --- 0.15940 0.15973 0.15977 0.15982 0.15993 Eigenvalues --- 0.15995 0.15998 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16001 0.16003 Eigenvalues --- 0.16003 0.16005 0.16008 0.16010 0.16033 Eigenvalues --- 0.16045 0.16068 0.16300 0.16652 0.18597 Eigenvalues --- 0.19626 0.21163 0.21631 0.21744 0.21922 Eigenvalues --- 0.21962 0.21991 0.21995 0.22001 0.22003 Eigenvalues --- 0.22025 0.22038 0.22057 0.22567 0.22788 Eigenvalues --- 0.23086 0.23425 0.23445 0.23547 0.23581 Eigenvalues --- 0.24221 0.24496 0.24659 0.25037 0.25279 Eigenvalues --- 0.25430 0.25901 0.26866 0.31474 0.32043 Eigenvalues --- 0.33119 0.33150 0.33158 0.33177 0.33203 Eigenvalues --- 0.33214 0.33233 0.33244 0.33256 0.33259 Eigenvalues --- 0.33263 0.33266 0.33269 0.33275 0.33277 Eigenvalues --- 0.33278 0.33283 0.33287 0.33290 0.33297 Eigenvalues --- 0.33330 0.33338 0.33361 0.33481 0.33510 Eigenvalues --- 0.33585 0.34100 0.34309 0.34969 0.38026 Eigenvalues --- 0.40721 0.44443 0.45671 0.46994 0.48782 Eigenvalues --- 0.49586 0.49873 0.49952 0.49966 0.50092 Eigenvalues --- 0.50201 0.50207 0.50277 0.50372 0.50888 Eigenvalues --- 0.51300 0.51687 0.51925 0.52252 0.52901 Eigenvalues --- 0.53778 0.54382 0.54675 0.55062 0.55199 Eigenvalues --- 0.55397 0.55497 0.55796 0.56016 0.56215 Eigenvalues --- 0.56271 0.56282 0.56412 0.56460 0.56571 Eigenvalues --- 0.56645 0.56659 0.56703 0.56710 0.56768 Eigenvalues --- 0.56869 0.56919 0.57137 0.57181 0.57274 Eigenvalues --- 0.57486 0.58035 0.59521 0.61429 2.74822 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 48 47 46 45 44 43 42 41 40 39 RFO step: Lambda=-7.71704656D-06. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 3 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.34560 0.00000 0.39719 0.00000 0.00000 En-DIIS coefs: 0.00000 0.25722 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00322392 RMS(Int)= 0.00000242 Iteration 2 RMS(Cart)= 0.00000485 RMS(Int)= 0.00000025 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66942 -0.00000 -0.00024 0.00000 -0.00024 2.66917 R2 2.66945 -0.00000 0.00024 0.00000 0.00024 2.66970 R3 2.83571 0.00000 -0.00049 0.00000 -0.00049 2.83521 R4 2.66934 0.00004 -0.00009 0.00000 -0.00009 2.66925 R5 2.83573 0.00001 0.00025 0.00000 0.00025 2.83598 R6 2.66946 -0.00001 -0.00041 0.00000 -0.00041 2.66904 R7 2.83572 0.00000 0.00028 0.00000 0.00028 2.83600 R8 2.66945 -0.00001 -0.00005 0.00000 -0.00005 2.66940 R9 2.83569 0.00001 -0.00032 0.00000 -0.00032 2.83537 R10 2.66936 0.00002 0.00027 0.00000 0.00027 2.66963 R11 2.83575 0.00000 0.00013 0.00000 0.00013 2.83588 R12 2.83574 -0.00000 0.00040 0.00000 0.00040 2.83614 R13 2.65016 -0.00001 0.00054 0.00000 0.00054 2.65071 R14 2.65015 -0.00001 0.00068 0.00000 0.00068 2.65082 R15 2.63570 0.00000 -0.00008 0.00000 -0.00008 2.63562 R16 2.05279 -0.00000 -0.00041 0.00000 -0.00041 2.05238 R17 2.63755 0.00000 -0.00025 0.00000 -0.00025 2.63729 R18 2.05411 0.00000 0.00007 0.00000 0.00007 2.05418 R19 2.63754 0.00001 -0.00026 0.00000 -0.00025 2.63729 R20 2.05382 0.00000 0.00006 0.00000 0.00006 2.05388 R21 2.63571 -0.00001 0.00019 0.00000 0.00019 2.63590 R22 2.05411 -0.00000 0.00005 0.00000 0.00005 2.05416 R23 2.05280 -0.00000 -0.00003 0.00000 -0.00003 2.05277 R24 2.65014 0.00001 0.00021 0.00000 0.00021 2.65034 R25 2.65016 -0.00000 0.00013 0.00000 0.00013 2.65029 R26 2.63571 0.00000 0.00009 0.00000 0.00009 2.63579 R27 2.05278 0.00000 -0.00001 0.00000 -0.00001 2.05277 R28 2.63755 -0.00000 -0.00005 0.00000 -0.00005 2.63750 R29 2.05411 0.00000 0.00008 0.00000 0.00008 2.05419 R30 2.63754 -0.00000 -0.00001 0.00000 -0.00001 2.63753 R31 2.05382 0.00000 0.00005 0.00000 0.00005 2.05387 R32 2.63570 -0.00000 -0.00003 0.00000 -0.00003 2.63568 R33 2.05411 0.00000 0.00006 0.00000 0.00006 2.05417 R34 2.05278 0.00000 -0.00015 0.00000 -0.00015 2.05263 R35 2.65018 -0.00002 0.00000 0.00000 0.00000 2.65018 R36 2.65016 -0.00001 0.00005 0.00000 0.00005 2.65022 R37 2.63570 -0.00000 -0.00000 0.00000 -0.00000 2.63570 R38 2.05279 -0.00000 -0.00008 0.00000 -0.00008 2.05271 R39 2.63755 0.00001 -0.00012 0.00000 -0.00012 2.63743 R40 2.05411 0.00000 0.00006 0.00000 0.00006 2.05418 R41 2.63754 0.00000 -0.00002 0.00000 -0.00002 2.63752 R42 2.05382 0.00000 0.00006 0.00000 0.00006 2.05388 R43 2.63571 -0.00001 0.00018 0.00000 0.00018 2.63588 R44 2.05411 -0.00000 0.00006 0.00000 0.00006 2.05417 R45 2.05277 0.00000 -0.00010 0.00000 -0.00010 2.05267 R46 2.65015 -0.00001 0.00036 0.00000 0.00036 2.65051 R47 2.65016 -0.00002 0.00065 0.00000 0.00065 2.65081 R48 2.63570 0.00000 -0.00007 0.00000 -0.00007 2.63563 R49 2.05280 -0.00001 -0.00028 0.00000 -0.00028 2.05252 R50 2.63755 0.00000 -0.00026 0.00000 -0.00026 2.63728 R51 2.05411 0.00000 0.00005 0.00000 0.00005 2.05416 R52 2.63754 0.00001 -0.00028 0.00000 -0.00028 2.63726 R53 2.05382 0.00000 0.00006 0.00000 0.00006 2.05388 R54 2.63571 -0.00001 0.00023 0.00000 0.00023 2.63594 R55 2.05411 -0.00000 0.00006 0.00000 0.00006 2.05417 R56 2.05280 -0.00000 0.00003 0.00000 0.00003 2.05283 R57 2.65018 -0.00001 0.00013 0.00000 0.00013 2.65031 R58 2.65012 0.00001 0.00031 0.00000 0.00031 2.65043 R59 2.63569 -0.00000 -0.00003 0.00000 -0.00003 2.63566 R60 2.05278 -0.00000 -0.00021 0.00000 -0.00021 2.05258 R61 2.63756 -0.00001 -0.00005 0.00000 -0.00005 2.63750 R62 2.05411 0.00000 0.00006 0.00000 0.00006 2.05417 R63 2.63754 -0.00000 -0.00009 0.00000 -0.00009 2.63745 R64 2.05382 -0.00000 0.00005 0.00000 0.00005 2.05387 R65 2.63572 -0.00000 0.00012 0.00000 0.00012 2.63585 R66 2.05411 0.00000 0.00010 0.00000 0.00010 2.05421 R67 2.05278 0.00000 -0.00016 0.00000 -0.00016 2.05263 R68 2.65015 -0.00001 -0.00001 0.00000 -0.00001 2.65015 R69 2.65018 -0.00002 0.00000 0.00000 0.00000 2.65018 R70 2.63570 -0.00000 0.00015 0.00000 0.00015 2.63585 R71 2.05277 0.00000 -0.00011 0.00000 -0.00011 2.05266 R72 2.63754 0.00000 -0.00002 0.00000 -0.00002 2.63753 R73 2.05411 -0.00000 0.00006 0.00000 0.00006 2.05417 R74 2.63755 0.00000 -0.00008 0.00000 -0.00008 2.63747 R75 2.05382 0.00000 0.00006 0.00000 0.00006 2.05388 R76 2.63570 -0.00000 -0.00002 0.00000 -0.00002 2.63569 R77 2.05411 0.00000 0.00006 0.00000 0.00006 2.05418 R78 2.05279 -0.00000 -0.00011 0.00000 -0.00011 2.05268 A1 2.09434 0.00001 0.00023 0.00000 0.00023 2.09457 A2 2.09449 -0.00003 -0.00080 0.00000 -0.00080 2.09369 A3 2.09435 0.00002 0.00057 0.00000 0.00057 2.09492 A4 2.09441 -0.00000 0.00003 0.00000 0.00003 2.09444 A5 2.09446 -0.00003 0.00032 0.00000 0.00032 2.09478 A6 2.09431 0.00003 -0.00035 0.00000 -0.00035 2.09396 A7 2.09445 -0.00001 -0.00013 0.00000 -0.00013 2.09432 A8 2.09436 0.00002 0.00013 0.00000 0.00013 2.09449 A9 2.09438 -0.00001 -0.00001 0.00000 -0.00001 2.09438 A10 2.09434 0.00001 0.00030 0.00000 0.00030 2.09464 A11 2.09437 0.00001 -0.00012 0.00000 -0.00012 2.09425 A12 2.09448 -0.00002 -0.00018 0.00000 -0.00018 2.09430 A13 2.09440 0.00000 -0.00006 0.00000 -0.00006 2.09434 A14 2.09444 -0.00001 0.00009 0.00000 0.00009 2.09453 A15 2.09435 0.00001 -0.00003 0.00000 -0.00003 2.09432 A16 2.09444 -0.00001 -0.00038 0.00000 -0.00037 2.09407 A17 2.09437 0.00000 0.00018 0.00000 0.00018 2.09455 A18 2.09437 0.00001 0.00019 0.00000 0.00019 2.09457 A19 2.10827 0.00002 0.00020 0.00000 0.00020 2.10847 A20 2.10819 -0.00003 0.00068 0.00000 0.00068 2.10887 A21 2.06672 0.00001 -0.00087 0.00000 -0.00087 2.06585 A22 2.10898 0.00000 0.00025 0.00000 0.00025 2.10924 A23 2.08328 -0.00001 0.00049 0.00000 0.00049 2.08377 A24 2.09092 0.00000 -0.00075 0.00000 -0.00074 2.09018 A25 2.09783 -0.00001 0.00032 0.00000 0.00032 2.09815 A26 2.08862 0.00000 -0.00011 0.00000 -0.00011 2.08851 A27 2.09673 0.00001 -0.00020 0.00000 -0.00020 2.09653 A28 2.08601 -0.00000 -0.00012 0.00000 -0.00012 2.08589 A29 2.09859 -0.00000 0.00005 0.00000 0.00005 2.09864 A30 2.09859 0.00000 0.00007 0.00000 0.00007 2.09866 A31 2.09776 0.00001 -0.00002 0.00000 -0.00002 2.09773 A32 2.09677 -0.00000 0.00003 0.00000 0.00003 2.09680 A33 2.08865 -0.00000 -0.00000 0.00000 -0.00000 2.08865 A34 2.10906 -0.00001 0.00045 0.00000 0.00045 2.10950 A35 2.08320 0.00000 0.00026 0.00000 0.00026 2.08346 A36 2.09092 0.00001 -0.00070 0.00000 -0.00070 2.09022 A37 2.10827 0.00002 -0.00037 0.00000 -0.00037 2.10790 A38 2.10819 -0.00001 0.00049 0.00000 0.00049 2.10868 A39 2.06672 -0.00001 -0.00012 0.00000 -0.00012 2.06660 A40 2.10905 -0.00001 0.00017 0.00000 0.00017 2.10922 A41 2.08322 0.00001 -0.00005 0.00000 -0.00005 2.08317 A42 2.09091 -0.00000 -0.00012 0.00000 -0.00012 2.09079 A43 2.09777 0.00001 -0.00016 0.00000 -0.00016 2.09761 A44 2.08865 -0.00001 0.00010 0.00000 0.00010 2.08875 A45 2.09677 -0.00000 0.00005 0.00000 0.00005 2.09682 A46 2.08601 -0.00000 0.00003 0.00000 0.00003 2.08604 A47 2.09859 0.00000 -0.00001 0.00000 -0.00001 2.09858 A48 2.09859 0.00000 -0.00002 0.00000 -0.00002 2.09857 A49 2.09782 -0.00000 0.00018 0.00000 0.00018 2.09800 A50 2.09674 0.00000 -0.00005 0.00000 -0.00005 2.09669 A51 2.08862 0.00000 -0.00013 0.00000 -0.00013 2.08849 A52 2.10899 0.00001 -0.00011 0.00000 -0.00011 2.10889 A53 2.08326 -0.00000 -0.00008 0.00000 -0.00008 2.08318 A54 2.09092 -0.00001 0.00019 0.00000 0.00019 2.09111 A55 2.10839 -0.00000 0.00023 0.00000 0.00023 2.10863 A56 2.10811 -0.00000 -0.00023 0.00000 -0.00023 2.10789 A57 2.06668 0.00001 -0.00001 0.00000 -0.00001 2.06667 A58 2.10903 -0.00000 0.00002 0.00000 0.00002 2.10904 A59 2.08330 -0.00000 -0.00017 0.00000 -0.00017 2.08313 A60 2.09085 0.00001 0.00016 0.00000 0.00016 2.09101 A61 2.09782 -0.00000 0.00001 0.00000 0.00001 2.09784 A62 2.08861 0.00000 -0.00004 0.00000 -0.00004 2.08857 A63 2.09675 0.00000 0.00003 0.00000 0.00003 2.09678 A64 2.08598 -0.00000 0.00006 0.00000 0.00006 2.08604 A65 2.09860 0.00000 -0.00005 0.00000 -0.00005 2.09855 A66 2.09860 0.00000 -0.00000 0.00000 -0.00000 2.09860 A67 2.09780 -0.00000 -0.00004 0.00000 -0.00004 2.09776 A68 2.09676 0.00000 0.00007 0.00000 0.00007 2.09683 A69 2.08862 0.00000 -0.00003 0.00000 -0.00003 2.08859 A70 2.10905 0.00000 -0.00004 0.00000 -0.00004 2.10901 A71 2.08328 -0.00001 0.00012 0.00000 0.00012 2.08340 A72 2.09085 0.00001 -0.00008 0.00000 -0.00008 2.09077 A73 2.10829 0.00002 -0.00019 0.00000 -0.00019 2.10810 A74 2.10818 -0.00003 0.00092 0.00000 0.00092 2.10910 A75 2.06671 0.00001 -0.00073 0.00000 -0.00073 2.06599 A76 2.10899 0.00000 0.00019 0.00000 0.00019 2.10917 A77 2.08329 -0.00001 0.00037 0.00000 0.00037 2.08366 A78 2.09090 0.00001 -0.00056 0.00000 -0.00056 2.09034 A79 2.09784 -0.00001 0.00032 0.00000 0.00032 2.09816 A80 2.08862 0.00000 -0.00011 0.00000 -0.00011 2.08851 A81 2.09673 0.00001 -0.00021 0.00000 -0.00021 2.09652 A82 2.08600 -0.00000 -0.00010 0.00000 -0.00010 2.08591 A83 2.09859 -0.00000 0.00006 0.00000 0.00006 2.09865 A84 2.09859 0.00000 0.00003 0.00000 0.00003 2.09863 A85 2.09776 0.00000 -0.00004 0.00000 -0.00004 2.09772 A86 2.09677 -0.00000 0.00002 0.00000 0.00002 2.09679 A87 2.08865 -0.00000 0.00002 0.00000 0.00002 2.08867 A88 2.10906 -0.00001 0.00036 0.00000 0.00036 2.10942 A89 2.08320 0.00000 0.00030 0.00000 0.00030 2.08350 A90 2.09092 0.00001 -0.00066 0.00000 -0.00066 2.09026 A91 2.10815 -0.00000 0.00071 0.00000 0.00071 2.10886 A92 2.10832 0.00001 -0.00035 0.00000 -0.00035 2.10798 A93 2.06672 -0.00001 -0.00037 0.00000 -0.00037 2.06635 A94 2.10900 0.00001 0.00004 0.00000 0.00004 2.10904 A95 2.08324 -0.00000 -0.00009 0.00000 -0.00009 2.08315 A96 2.09094 -0.00001 0.00005 0.00000 0.00005 2.09099 A97 2.09781 -0.00000 0.00022 0.00000 0.00022 2.09803 A98 2.08864 0.00000 -0.00016 0.00000 -0.00016 2.08848 A99 2.09673 0.00000 -0.00006 0.00000 -0.00006 2.09667 A100 2.08601 -0.00000 -0.00006 0.00000 -0.00006 2.08595 A101 2.09858 0.00000 0.00003 0.00000 0.00003 2.09861 A102 2.09860 0.00000 0.00003 0.00000 0.00003 2.09862 A103 2.09777 0.00001 -0.00013 0.00000 -0.00013 2.09764 A104 2.09677 -0.00000 0.00003 0.00000 0.00003 2.09680 A105 2.08865 -0.00001 0.00009 0.00000 0.00009 2.08874 A106 2.10905 -0.00001 0.00029 0.00000 0.00029 2.10934 A107 2.08322 0.00001 0.00004 0.00000 0.00004 2.08326 A108 2.09091 -0.00000 -0.00033 0.00000 -0.00033 2.09058 A109 2.10814 -0.00000 -0.00065 0.00000 -0.00065 2.10749 A110 2.10836 0.00000 0.00063 0.00000 0.00063 2.10899 A111 2.06668 0.00000 0.00002 0.00000 0.00002 2.06670 A112 2.10905 0.00000 -0.00002 0.00000 -0.00002 2.10903 A113 2.08329 -0.00001 0.00008 0.00000 0.00008 2.08336 A114 2.09085 0.00001 -0.00006 0.00000 -0.00006 2.09079 A115 2.09780 -0.00000 -0.00006 0.00000 -0.00006 2.09774 A116 2.08862 0.00000 -0.00004 0.00000 -0.00004 2.08859 A117 2.09676 0.00000 0.00010 0.00000 0.00010 2.09686 A118 2.08598 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0.00000 -0.00067 -0.00685 D85 0.00242 -0.00000 0.00001 0.00000 0.00001 0.00243 D86 -3.13917 -0.00000 -0.00020 0.00000 -0.00020 -3.13937 D87 3.14156 0.00000 -0.00004 0.00000 -0.00004 3.14152 D88 -0.00003 0.00000 -0.00025 0.00000 -0.00025 -0.00028 D89 0.00245 -0.00000 0.00013 0.00000 0.00013 0.00258 D90 3.14157 0.00000 -0.00009 0.00000 -0.00009 3.14148 D91 -3.13914 -0.00000 0.00034 0.00000 0.00034 -3.13880 D92 -0.00002 -0.00000 0.00012 0.00000 0.00012 0.00010 D93 -0.00491 0.00000 -0.00040 0.00000 -0.00040 -0.00530 D94 3.13307 0.00000 -0.00030 0.00000 -0.00030 3.13277 D95 3.13915 0.00000 -0.00018 0.00000 -0.00018 3.13897 D96 -0.00606 -0.00000 -0.00009 0.00000 -0.00009 -0.00615 D97 -3.13944 0.00000 -0.00053 0.00000 -0.00053 -3.13997 D98 0.00580 0.00001 -0.00024 0.00000 -0.00024 0.00556 D99 0.00233 0.00000 0.00005 0.00000 0.00005 0.00238 D100 -3.13562 0.00000 0.00035 0.00000 0.00035 -3.13527 D101 -3.13902 -0.00000 0.00067 0.00000 0.00067 -3.13834 D102 0.00607 0.00000 0.00074 0.00000 0.00074 0.00681 D103 0.00241 0.00000 0.00009 0.00000 0.00009 0.00250 D104 -3.13569 0.00000 0.00016 0.00000 0.00016 -3.13554 D105 -0.00474 -0.00000 -0.00009 0.00000 -0.00009 -0.00484 D106 3.13920 -0.00000 0.00010 0.00000 0.00010 3.13930 D107 3.13319 -0.00000 -0.00039 0.00000 -0.00039 3.13280 D108 -0.00605 -0.00000 -0.00019 0.00000 -0.00019 -0.00625 D109 0.00238 0.00000 -0.00001 0.00000 -0.00001 0.00237 D110 -3.13923 0.00000 0.00008 0.00000 0.00008 -3.13915 D111 -3.14157 -0.00000 -0.00021 0.00000 -0.00021 3.14140 D112 0.00000 -0.00000 -0.00012 0.00000 -0.00012 -0.00011 D113 0.00231 0.00000 0.00016 0.00000 0.00016 0.00247 D114 -3.14158 -0.00000 -0.00007 0.00000 -0.00007 3.14153 D115 -3.13926 0.00000 0.00006 0.00000 0.00006 -3.13919 D116 0.00003 -0.00000 -0.00017 0.00000 -0.00017 -0.00014 D117 -0.00475 -0.00000 -0.00020 0.00000 -0.00020 -0.00495 D118 3.13334 -0.00001 -0.00026 0.00000 -0.00026 3.13307 D119 3.13914 0.00000 0.00003 0.00000 0.00003 3.13917 D120 -0.00596 -0.00000 -0.00004 0.00000 -0.00004 -0.00600 D121 -3.13952 0.00001 -0.00070 0.00000 -0.00069 -3.14021 D122 0.00585 0.00001 -0.00066 0.00000 -0.00066 0.00519 D123 0.00229 0.00000 -0.00040 0.00000 -0.00040 0.00190 D124 -3.13552 0.00000 -0.00037 0.00000 -0.00037 -3.13589 D125 -3.13882 -0.00001 0.00027 0.00000 0.00027 -3.13855 D126 0.00645 -0.00001 -0.00010 0.00000 -0.00010 0.00635 D127 0.00256 -0.00000 -0.00003 0.00000 -0.00003 0.00253 D128 -3.13536 -0.00000 -0.00040 0.00000 -0.00040 -3.13576 D129 -0.00483 -0.00000 0.00049 0.00000 0.00049 -0.00434 D130 3.13918 -0.00000 -0.00008 0.00000 -0.00008 3.13911 D131 3.13296 0.00000 0.00046 0.00000 0.00046 3.13343 D132 -0.00621 0.00000 -0.00011 0.00000 -0.00011 -0.00631 D133 0.00248 0.00000 -0.00015 0.00000 -0.00015 0.00233 D134 -3.13916 0.00000 -0.00043 0.00000 -0.00043 -3.13959 D135 -3.14154 -0.00000 0.00042 0.00000 0.00042 -3.14113 D136 -0.00000 0.00000 0.00014 0.00000 0.00014 0.00014 D137 0.00233 -0.00000 -0.00027 0.00000 -0.00027 0.00206 D138 3.14154 -0.00000 -0.00014 0.00000 -0.00014 3.14140 D139 -3.13921 -0.00000 0.00001 0.00000 0.00001 -3.13920 D140 -0.00000 -0.00000 0.00014 0.00000 0.00014 0.00014 D141 -0.00489 0.00000 0.00036 0.00000 0.00036 -0.00453 D142 3.13301 -0.00000 0.00073 0.00000 0.00073 3.13374 D143 3.13908 0.00000 0.00023 0.00000 0.00023 3.13930 D144 -0.00621 -0.00000 0.00060 0.00000 0.00060 -0.00561 D145 -3.13928 -0.00000 0.00075 0.00000 0.00075 -3.13854 D146 0.00594 0.00000 0.00049 0.00000 0.00049 0.00643 D147 0.00247 -0.00000 0.00042 0.00000 0.00042 0.00289 D148 -3.13550 -0.00000 0.00016 0.00000 0.00016 -3.13534 D149 -3.13898 -0.00000 -0.00056 0.00000 -0.00056 -3.13954 D150 0.00629 -0.00000 0.00029 0.00000 0.00029 0.00658 D151 0.00245 0.00000 -0.00023 0.00000 -0.00023 0.00222 D152 -3.13546 -0.00000 0.00062 0.00000 0.00062 -3.13484 D153 -0.00494 0.00000 -0.00045 0.00000 -0.00045 -0.00538 D154 3.13912 0.00000 -0.00023 0.00000 -0.00023 3.13889 D155 3.13301 0.00000 -0.00019 0.00000 -0.00019 3.13283 D156 -0.00611 -0.00000 0.00002 0.00000 0.00002 -0.00609 D157 0.00244 -0.00000 0.00028 0.00000 0.00028 0.00272 D158 -3.13915 -0.00000 0.00050 0.00000 0.00050 -3.13864 D159 3.14155 0.00000 0.00006 0.00000 0.00006 -3.14157 D160 -0.00003 -0.00000 0.00029 0.00000 0.00029 0.00026 D161 0.00245 -0.00000 -0.00009 0.00000 -0.00009 0.00236 D162 3.14159 -0.00000 -0.00002 0.00000 -0.00002 3.14157 D163 -3.13915 -0.00000 -0.00032 0.00000 -0.00032 -3.13947 D164 -0.00001 0.00000 -0.00024 0.00000 -0.00024 -0.00025 D165 -0.00493 0.00000 0.00007 0.00000 0.00007 -0.00486 D166 3.13296 0.00000 -0.00078 0.00000 -0.00078 3.13218 D167 3.13910 0.00000 -0.00000 0.00000 -0.00000 3.13909 D168 -0.00619 0.00000 -0.00086 0.00000 -0.00086 -0.00705 D169 -3.13902 -0.00000 0.00088 0.00000 0.00088 -3.13814 D170 0.00608 0.00000 0.00108 0.00000 0.00108 0.00716 D171 0.00244 0.00000 -0.00005 0.00000 -0.00005 0.00240 D172 -3.13564 0.00000 0.00015 0.00000 0.00015 -3.13549 D173 -3.13944 0.00000 -0.00073 0.00000 -0.00073 -3.14017 D174 0.00579 0.00001 -0.00031 0.00000 -0.00031 0.00548 D175 0.00228 0.00000 0.00020 0.00000 0.00020 0.00248 D176 -3.13568 0.00000 0.00062 0.00000 0.00062 -3.13506 D177 -0.00475 -0.00000 -0.00016 0.00000 -0.00016 -0.00491 D178 3.13913 0.00000 0.00008 0.00000 0.00008 3.13921 D179 3.13332 -0.00000 -0.00036 0.00000 -0.00036 3.13296 D180 -0.00598 -0.00000 -0.00012 0.00000 -0.00012 -0.00610 D181 0.00229 0.00000 0.00021 0.00000 0.00021 0.00250 D182 -3.13928 0.00000 0.00011 0.00000 0.00011 -3.13918 D183 3.14158 -0.00000 -0.00003 0.00000 -0.00003 3.14156 D184 0.00001 -0.00000 -0.00013 0.00000 -0.00013 -0.00012 D185 0.00239 0.00000 -0.00006 0.00000 -0.00006 0.00233 D186 -3.14154 -0.00000 -0.00025 0.00000 -0.00025 3.14139 D187 -3.13921 0.00000 0.00004 0.00000 0.00004 -3.13917 D188 0.00003 -0.00000 -0.00014 0.00000 -0.00014 -0.00011 D189 -0.00472 -0.00000 -0.00015 0.00000 -0.00015 -0.00486 D190 3.13322 -0.00001 -0.00057 0.00000 -0.00057 3.13266 D191 3.13921 -0.00000 0.00004 0.00000 0.00004 3.13925 D192 -0.00604 -0.00000 -0.00038 0.00000 -0.00038 -0.00642 Item Value Threshold Converged? Maximum Force 0.000040 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.013360 0.001800 NO RMS Displacement 0.003224 0.001200 NO Predicted change in Energy=-2.618496D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C42H30 Framework group C1[X(C42H30)] Deg. of freedom 210 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.672231 1.242421 0.002576 2 6 0 1.411607 0.038932 0.002553 3 6 0 0.739081 -1.203198 0.002415 4 6 0 -0.672791 -1.241725 0.002269 5 6 0 -1.412483 -0.038291 0.002248 6 6 0 -0.739991 1.204087 0.002718 7 6 0 -1.525593 2.482873 0.002893 8 6 0 -2.288313 2.857566 -1.113087 9 6 0 -3.016986 4.046788 -1.114739 10 6 0 -3.000723 4.881992 0.003231 11 6 0 -2.247992 4.519674 1.121175 12 6 0 -1.515537 3.332603 1.118950 13 1 0 -0.926086 3.061086 1.990055 14 1 0 -2.227986 5.162656 1.997404 15 1 0 -3.569893 5.807912 0.003143 16 1 0 -3.599535 4.319544 -1.991018 17 1 0 -2.312513 2.209320 -1.984146 18 6 0 -2.912602 -0.079389 0.000457 19 6 0 -3.616109 -0.554718 -1.115854 20 6 0 -5.010415 -0.591666 -1.120019 21 6 0 -5.727213 -0.158464 -0.003538 22 6 0 -5.038761 0.314211 1.114786 23 6 0 -3.644647 0.355952 1.114692 24 1 0 -3.115617 0.732708 1.985336 25 1 0 -5.587062 0.654151 1.989670 26 1 0 -6.813649 -0.188794 -0.005018 27 1 0 -5.536374 -0.961775 -1.996387 28 1 0 -3.064387 -0.901583 -1.984929 29 6 0 -1.387079 -2.561204 0.000494 30 6 0 -2.130249 -2.977327 1.114632 31 6 0 -2.792845 -4.204640 1.114259 32 6 0 -2.728735 -5.036669 -0.004449 33 6 0 -1.994770 -4.632770 -1.120777 34 6 0 -1.328090 -3.407567 -1.116203 35 1 0 -0.752237 -3.103234 -1.985494 36 1 0 -1.938007 -5.272922 -1.997472 37 1 0 -3.246682 -5.992182 -0.006317 38 1 0 -3.361727 -4.509197 1.989036 39 1 0 -2.191169 -2.331109 1.985621 40 6 0 1.524604 -2.481948 0.002104 41 6 0 2.288485 -2.854938 -1.113524 42 6 0 3.017686 -4.043841 -1.115822 43 6 0 3.000570 -4.880420 0.001101 44 6 0 2.246425 -4.519854 1.118643 45 6 0 1.513588 -3.332997 1.117140 46 1 0 0.923131 -3.062701 1.987985 47 1 0 2.225687 -5.163980 1.994021 48 1 0 3.570129 -5.806097 0.000514 49 1 0 3.601345 -4.315251 -1.991770 50 1 0 2.313080 -2.205563 -1.983825 51 6 0 2.911800 0.079337 0.001577 52 6 0 3.643295 -0.357862 1.115459 53 6 0 5.037429 -0.317024 1.116181 54 6 0 5.726681 0.156536 -0.001258 55 6 0 5.010570 0.591667 -1.117395 56 6 0 3.616210 0.555666 -1.113797 57 1 0 3.065283 0.904128 -1.982641 58 1 0 5.537109 0.962450 -1.993141 59 1 0 6.813142 0.186031 -0.002325 60 1 0 5.585141 -0.658370 1.990884 61 1 0 3.113790 -0.735282 1.985492 62 6 0 1.387556 2.561246 0.000471 63 6 0 1.329661 3.406591 -1.117006 64 6 0 1.997334 4.631230 -1.122505 65 6 0 2.731270 5.035541 -0.006306 66 6 0 2.794375 4.204461 1.113188 67 6 0 2.130764 2.977705 1.114459 68 1 0 2.190951 2.332102 1.985939 69 1 0 3.363236 4.509357 1.987861 70 1 0 3.249988 5.990636 -0.008880 71 1 0 1.941361 5.270610 -1.999813 72 1 0 0.753750 3.101954 -1.986141 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0971206 0.0970644 0.0531930 Standard basis: 6-31G(d) (6D, 7F) There are 690 symmetry adapted cartesian basis functions of A symmetry. There are 690 symmetry adapted basis functions of A symmetry. 690 basis functions, 1296 primitive gaussians, 690 cartesian basis functions 141 alpha electrons 141 beta electrons nuclear repulsion energy 4602.0500449370 Hartrees. NAtoms= 72 NActive= 72 NUniq= 72 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 690 RedAO= T EigKep= 1.37D-04 NBF= 690 NBsUse= 690 1.00D-06 EigRej= -1.00D+00 NBFU= 690 Initial guess from the checkpoint file: "/scratch/webmo-5066/610743/Gau-11051.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.975538 -0.000037 0.000028 0.219831 Ang= -25.40 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1618.55040203 A.U. after 8 cycles NFock= 8 Conv=0.44D-08 -V/T= 2.0099 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000077021 -0.000023364 -0.000043202 2 6 -0.000065130 0.000036914 0.000238824 3 6 0.000020303 -0.000062143 0.000192041 4 6 0.000096606 0.000022629 -0.000055047 5 6 -0.000071525 -0.000025815 -0.000187617 6 6 -0.000047961 -0.000024828 -0.000004158 7 6 -0.000030125 -0.000056614 -0.000306706 8 6 -0.000082786 -0.000201994 0.000107110 9 6 0.000014051 0.000117456 -0.000028934 10 6 -0.000031547 -0.000027937 -0.000100460 11 6 0.000006897 -0.000015709 0.000133865 12 6 0.000049593 0.000120406 0.000137931 13 1 -0.000011501 0.000030119 0.000066948 14 1 0.000007082 0.000012459 0.000026915 15 1 0.000010046 0.000001007 0.000019575 16 1 0.000013420 -0.000011264 0.000026512 17 1 0.000052691 0.000098798 0.000128628 18 6 0.000087466 0.000012708 0.000013070 19 6 0.000010553 -0.000031791 0.000027051 20 6 -0.000066692 0.000000132 0.000024500 21 6 0.000032804 -0.000004955 -0.000031477 22 6 -0.000024184 -0.000059809 -0.000049828 23 6 0.000011191 0.000129393 0.000062243 24 1 -0.000021127 -0.000046707 0.000004830 25 1 0.000000947 0.000017872 0.000005991 26 1 -0.000007358 -0.000006475 0.000018754 27 1 -0.000026598 -0.000019238 0.000006927 28 1 -0.000013140 0.000004207 -0.000015335 29 6 0.000135163 0.000037096 0.000034125 30 6 -0.000019321 0.000039082 -0.000013147 31 6 -0.000014118 -0.000060443 -0.000024277 32 6 0.000049671 0.000035302 0.000034683 33 6 -0.000087092 0.000015812 -0.000014987 34 6 0.000121713 -0.000052408 0.000053375 35 1 -0.000027868 0.000023262 -0.000010739 36 1 -0.000004509 -0.000020391 -0.000009199 37 1 -0.000016461 0.000003010 -0.000008593 38 1 -0.000012567 0.000019604 0.000004691 39 1 -0.000002072 -0.000033010 -0.000002194 40 6 0.000001220 -0.000006750 0.000306028 41 6 0.000051631 -0.000151212 -0.000008368 42 6 -0.000002771 0.000142964 -0.000008880 43 6 0.000032904 0.000011100 0.000109249 44 6 -0.000014053 -0.000078979 -0.000151383 45 6 -0.000048243 0.000061993 -0.000142611 46 1 0.000006355 0.000033377 -0.000058247 47 1 -0.000008564 0.000005984 -0.000033297 48 1 -0.000011204 0.000000626 -0.000017156 49 1 -0.000011739 -0.000010182 -0.000018576 50 1 -0.000038188 0.000028206 -0.000101721 51 6 -0.000170098 0.000079241 -0.000038130 52 6 0.000015026 0.000073804 -0.000129710 53 6 0.000016059 -0.000047320 0.000067783 54 6 -0.000032254 0.000002720 0.000035608 55 6 0.000089417 0.000000384 -0.000034727 56 6 -0.000034872 -0.000062206 0.000018332 57 1 0.000041282 0.000037273 -0.000017637 58 1 0.000028741 -0.000028221 -0.000007440 59 1 0.000005681 -0.000015453 -0.000019121 60 1 0.000007029 0.000013209 -0.000009723 61 1 0.000031351 -0.000061751 0.000015109 62 6 -0.000088230 0.000019167 -0.000162157 63 6 -0.000121250 -0.000062488 -0.000085518 64 6 0.000067161 0.000008485 0.000003234 65 6 -0.000045932 0.000026659 -0.000039078 66 6 0.000009481 -0.000040045 0.000034498 67 6 0.000048406 0.000039032 -0.000000687 68 1 -0.000002908 -0.000045372 0.000012963 69 1 0.000015344 0.000017415 -0.000007894 70 1 0.000017131 0.000002630 0.000008872 71 1 -0.000001910 -0.000018472 0.000013144 72 1 0.000034464 0.000031808 0.000004553 ------------------------------------------------------------------- Cartesian Forces: Max 0.000306706 RMS 0.000066760 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000329348 RMS 0.000057022 Search for a local minimum. Step number 49 out of a maximum of 406 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 19 20 21 22 23 24 25 26 27 29 30 31 32 33 28 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 DE= 9.89D-06 DEPred=-2.62D-06 R=-3.78D+00 Trust test=-3.78D+00 RLast= 1.13D-02 DXMaxT set to 5.00D-02 ITU= -1 1 -1 1 -1 -1 1 1 -1 -1 1 -1 1 -1 1 0 1 -1 1 -1 ITU= -1 1 1 -1 -1 1 0 1 0 1 -1 1 -1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00031 0.00358 0.00695 0.00813 0.00897 Eigenvalues --- 0.01207 0.01450 0.01789 0.02074 0.02348 Eigenvalues --- 0.02407 0.02504 0.02589 0.02627 0.02645 Eigenvalues --- 0.02676 0.02687 0.02723 0.02729 0.02747 Eigenvalues --- 0.02758 0.02769 0.02771 0.02781 0.02786 Eigenvalues --- 0.02795 0.02799 0.02805 0.02805 0.02812 Eigenvalues --- 0.02821 0.02821 0.02830 0.02833 0.02836 Eigenvalues --- 0.02840 0.02850 0.02853 0.02856 0.02857 Eigenvalues --- 0.02861 0.02862 0.02863 0.02864 0.02866 Eigenvalues --- 0.02867 0.02868 0.02870 0.02871 0.02874 Eigenvalues --- 0.02874 0.02876 0.02876 0.02878 0.02884 Eigenvalues --- 0.02885 0.02888 0.02889 0.02893 0.02911 Eigenvalues --- 0.02917 0.02924 0.02951 0.03015 0.03019 Eigenvalues --- 0.03168 0.03548 0.03803 0.04344 0.13810 Eigenvalues --- 0.14861 0.15265 0.15702 0.15795 0.15891 Eigenvalues --- 0.15942 0.15964 0.15970 0.15982 0.15990 Eigenvalues --- 0.15994 0.15997 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16001 0.16002 Eigenvalues --- 0.16003 0.16003 0.16005 0.16009 0.16030 Eigenvalues --- 0.16040 0.16047 0.16186 0.16363 0.19069 Eigenvalues --- 0.19992 0.20598 0.21480 0.21836 0.21907 Eigenvalues --- 0.21945 0.21990 0.21997 0.22001 0.22002 Eigenvalues --- 0.22010 0.22042 0.22053 0.22416 0.22707 Eigenvalues --- 0.23283 0.23412 0.23428 0.23534 0.23588 Eigenvalues --- 0.23983 0.24037 0.24621 0.24973 0.25069 Eigenvalues --- 0.25353 0.25495 0.25908 0.28298 0.32130 Eigenvalues --- 0.33098 0.33141 0.33152 0.33177 0.33187 Eigenvalues --- 0.33213 0.33226 0.33243 0.33255 0.33260 Eigenvalues --- 0.33263 0.33265 0.33270 0.33274 0.33277 Eigenvalues --- 0.33279 0.33283 0.33287 0.33295 0.33297 Eigenvalues --- 0.33329 0.33338 0.33352 0.33484 0.33504 Eigenvalues --- 0.33588 0.33758 0.34335 0.34851 0.38021 Eigenvalues --- 0.38960 0.44394 0.44768 0.46057 0.48026 Eigenvalues --- 0.49567 0.49806 0.49857 0.49959 0.50096 Eigenvalues --- 0.50188 0.50209 0.50268 0.50375 0.50679 Eigenvalues --- 0.50980 0.51469 0.51788 0.52035 0.52881 Eigenvalues --- 0.53830 0.54234 0.54379 0.55070 0.55323 Eigenvalues --- 0.55339 0.55430 0.55786 0.55880 0.55979 Eigenvalues --- 0.56157 0.56244 0.56321 0.56379 0.56439 Eigenvalues --- 0.56565 0.56649 0.56705 0.56735 0.56754 Eigenvalues --- 0.56786 0.56901 0.56986 0.57184 0.57219 Eigenvalues --- 0.57320 0.57634 0.58247 0.60597 0.73761 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 49 48 47 46 45 44 43 42 41 40 RFO step: Lambda=-7.72956445D-06. DIIS inversion failure, remove point 10. RFO-DIIS uses 9 points instead of 10 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations DidBck=T Rises=T RFO-DIIS coefs: 0.37137 -0.17309 0.51918 -0.29309 0.02080 RFO-DIIS coefs: 0.43578 0.22758 -0.11443 0.00590 0.00000 Iteration 1 RMS(Cart)= 0.00317427 RMS(Int)= 0.00000170 Iteration 2 RMS(Cart)= 0.00000391 RMS(Int)= 0.00000009 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66917 0.00015 0.00031 -0.00005 0.00027 2.66944 R2 2.66970 -0.00016 -0.00024 -0.00000 -0.00025 2.66945 R3 2.83521 0.00016 0.00051 -0.00000 0.00051 2.83573 R4 2.66925 0.00016 0.00018 0.00000 0.00018 2.66943 R5 2.83598 -0.00006 -0.00023 0.00001 -0.00022 2.83576 R6 2.66904 0.00018 0.00036 0.00004 0.00040 2.66944 R7 2.83600 -0.00012 -0.00028 0.00005 -0.00022 2.83578 R8 2.66940 0.00004 0.00006 0.00001 0.00007 2.66947 R9 2.83537 0.00013 0.00036 0.00001 0.00038 2.83575 R10 2.66963 -0.00009 -0.00020 0.00001 -0.00019 2.66944 R11 2.83588 -0.00005 -0.00015 0.00002 -0.00013 2.83575 R12 2.83614 -0.00022 -0.00042 0.00006 -0.00037 2.83577 R13 2.65071 -0.00024 -0.00054 -0.00005 -0.00058 2.65012 R14 2.65082 -0.00033 -0.00065 -0.00003 -0.00068 2.65014 R15 2.63562 0.00000 0.00007 -0.00000 0.00007 2.63569 R16 2.05238 0.00015 0.00039 0.00000 0.00040 2.05278 R17 2.63729 0.00011 0.00025 -0.00000 0.00025 2.63754 R18 2.05418 -0.00002 -0.00007 0.00000 -0.00007 2.05411 R19 2.63729 0.00012 0.00025 0.00001 0.00026 2.63755 R20 2.05388 -0.00002 -0.00006 0.00000 -0.00006 2.05382 R21 2.63590 -0.00009 -0.00020 -0.00000 -0.00020 2.63571 R22 2.05416 -0.00002 -0.00005 -0.00000 -0.00005 2.05411 R23 2.05277 0.00002 0.00001 0.00002 0.00002 2.05279 R24 2.65034 -0.00009 -0.00021 -0.00001 -0.00022 2.65012 R25 2.65029 -0.00006 -0.00016 0.00001 -0.00015 2.65014 R26 2.63579 -0.00005 -0.00010 -0.00000 -0.00010 2.63569 R27 2.05277 -0.00000 -0.00001 0.00002 0.00001 2.05279 R28 2.63750 0.00003 0.00005 -0.00000 0.00005 2.63755 R29 2.05419 -0.00003 -0.00008 -0.00000 -0.00008 2.05411 R30 2.63753 -0.00000 0.00004 -0.00002 0.00001 2.63754 R31 2.05387 -0.00002 -0.00005 0.00000 -0.00004 2.05382 R32 2.63568 -0.00001 0.00003 0.00000 0.00003 2.63570 R33 2.05417 -0.00002 -0.00006 0.00000 -0.00006 2.05411 R34 2.05263 0.00005 0.00017 -0.00001 0.00015 2.05278 R35 2.65018 -0.00002 -0.00004 0.00001 -0.00003 2.65014 R36 2.65022 -0.00001 -0.00008 0.00002 -0.00006 2.65016 R37 2.63570 -0.00000 -0.00001 0.00000 -0.00000 2.63569 R38 2.05271 0.00003 0.00006 0.00001 0.00007 2.05278 R39 2.63743 0.00004 0.00012 -0.00001 0.00011 2.63754 R40 2.05418 -0.00002 -0.00006 -0.00000 -0.00006 2.05411 R41 2.63752 0.00000 0.00003 -0.00001 0.00002 2.63754 R42 2.05388 -0.00002 -0.00006 0.00000 -0.00006 2.05382 R43 2.63588 -0.00008 -0.00018 -0.00001 -0.00018 2.63570 R44 2.05417 -0.00002 -0.00006 -0.00000 -0.00006 2.05411 R45 2.05267 0.00004 0.00011 -0.00001 0.00010 2.05277 R46 2.65051 -0.00014 -0.00037 -0.00002 -0.00039 2.65013 R47 2.65081 -0.00032 -0.00066 -0.00002 -0.00068 2.65014 R48 2.63563 0.00000 0.00007 -0.00000 0.00006 2.63569 R49 2.05252 0.00009 0.00026 -0.00001 0.00025 2.05277 R50 2.63728 0.00011 0.00026 -0.00000 0.00026 2.63755 R51 2.05416 -0.00001 -0.00006 0.00000 -0.00005 2.05411 R52 2.63726 0.00014 0.00027 0.00001 0.00028 2.63754 R53 2.05388 -0.00002 -0.00006 0.00000 -0.00005 2.05382 R54 2.63594 -0.00011 -0.00022 -0.00001 -0.00023 2.63571 R55 2.05417 -0.00003 -0.00006 -0.00000 -0.00006 2.05411 R56 2.05283 -0.00001 -0.00005 0.00001 -0.00004 2.05279 R57 2.65031 -0.00007 -0.00017 -0.00002 -0.00019 2.65013 R58 2.65043 -0.00012 -0.00032 0.00002 -0.00030 2.65013 R59 2.63566 -0.00001 0.00003 0.00002 0.00005 2.63571 R60 2.05258 0.00007 0.00021 0.00000 0.00021 2.05279 R61 2.63750 0.00001 0.00007 -0.00003 0.00004 2.63754 R62 2.05417 -0.00002 -0.00006 0.00000 -0.00006 2.05411 R63 2.63745 0.00006 0.00009 0.00003 0.00011 2.63756 R64 2.05387 -0.00002 -0.00005 0.00000 -0.00005 2.05382 R65 2.63585 -0.00008 -0.00013 -0.00003 -0.00016 2.63569 R66 2.05421 -0.00004 -0.00009 -0.00000 -0.00009 2.05411 R67 2.05263 0.00005 0.00013 0.00003 0.00016 2.05279 R68 2.65015 0.00003 0.00001 0.00000 0.00001 2.65015 R69 2.65018 -0.00002 -0.00004 -0.00001 -0.00004 2.65013 R70 2.63585 -0.00006 -0.00015 0.00000 -0.00015 2.63570 R71 2.05266 0.00004 0.00012 -0.00000 0.00012 2.05278 R72 2.63753 -0.00000 0.00004 -0.00002 0.00002 2.63754 R73 2.05417 -0.00002 -0.00005 -0.00000 -0.00006 2.05411 R74 2.63747 0.00004 0.00008 -0.00000 0.00008 2.63754 R75 2.05388 -0.00002 -0.00006 0.00000 -0.00006 2.05382 R76 2.63569 -0.00000 0.00001 -0.00001 0.00001 2.63569 R77 2.05418 -0.00002 -0.00006 -0.00000 -0.00006 2.05411 R78 2.05268 0.00004 0.00009 0.00001 0.00010 2.05278 A1 2.09457 -0.00003 -0.00017 -0.00001 -0.00018 2.09439 A2 2.09369 0.00026 0.00064 0.00007 0.00070 2.09440 A3 2.09492 -0.00023 -0.00046 -0.00006 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0.00076 0.00008 0.00085 -0.00620 D169 -3.13814 -0.00002 -0.00089 -0.00014 -0.00103 -3.13917 D170 0.00716 -0.00002 -0.00091 -0.00016 -0.00107 0.00609 D171 0.00240 0.00001 0.00001 -0.00004 -0.00003 0.00236 D172 -3.13549 0.00001 -0.00001 -0.00006 -0.00007 -3.13556 D173 -3.14017 0.00002 0.00083 0.00017 0.00099 -3.13918 D174 0.00548 0.00001 0.00052 0.00006 0.00058 0.00606 D175 0.00248 -0.00001 -0.00008 0.00007 -0.00001 0.00247 D176 -3.13506 -0.00002 -0.00039 -0.00004 -0.00042 -3.13548 D177 -0.00491 0.00000 0.00008 -0.00001 0.00007 -0.00484 D178 3.13921 -0.00000 -0.00007 0.00005 -0.00002 3.13919 D179 3.13296 0.00000 0.00010 0.00000 0.00011 3.13307 D180 -0.00610 -0.00000 -0.00005 0.00007 0.00002 -0.00609 D181 0.00250 -0.00001 -0.00011 0.00004 -0.00007 0.00244 D182 -3.13918 -0.00000 -0.00003 0.00001 -0.00001 -3.13919 D183 3.14156 -0.00000 0.00004 -0.00002 0.00002 3.14158 D184 -0.00012 0.00000 0.00013 -0.00005 0.00008 -0.00005 D185 0.00233 0.00000 0.00004 -0.00002 0.00003 0.00236 D186 3.14139 0.00001 0.00019 -0.00004 0.00014 3.14154 D187 -3.13917 -0.00000 -0.00004 0.00001 -0.00003 -3.13920 D188 -0.00011 0.00000 0.00011 -0.00002 0.00009 -0.00002 D189 -0.00486 0.00001 0.00005 -0.00004 0.00001 -0.00485 D190 3.13266 0.00001 0.00036 0.00006 0.00043 3.13308 D191 3.13925 0.00000 -0.00009 -0.00001 -0.00011 3.13914 D192 -0.00642 0.00001 0.00022 0.00009 0.00031 -0.00611 Item Value Threshold Converged? Maximum Force 0.000329 0.000450 YES RMS Force 0.000057 0.000300 YES Maximum Displacement 0.017915 0.001800 NO RMS Displacement 0.003175 0.001200 NO Predicted change in Energy=-2.525501D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C42H30 Framework group C1[X(C42H30)] Deg. of freedom 210 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.296500 1.381124 0.000378 2 6 0 1.344370 0.433796 0.000306 3 6 0 1.047882 -0.947342 0.000288 4 6 0 -0.296458 -1.381175 0.000339 5 6 0 -1.344343 -0.433843 0.000318 6 6 0 -1.047845 0.947297 0.000334 7 6 0 -2.161004 1.953657 0.000318 8 6 0 -2.997810 2.098532 -1.115678 9 6 0 -4.031057 3.035400 -1.117760 10 6 0 -4.249889 3.841595 0.000372 11 6 0 -3.425703 3.705133 1.118477 12 6 0 -2.389436 2.771597 1.116340 13 1 0 -1.746880 2.676286 1.987008 14 1 0 -3.587092 4.327863 1.994664 15 1 0 -5.056196 4.570349 0.000387 16 1 0 -4.666872 3.133254 -1.993949 17 1 0 -2.838248 1.468863 -1.986348 18 6 0 -2.772452 -0.894663 -0.000020 19 6 0 -3.315939 -1.547194 -1.116044 20 6 0 -4.643996 -1.973319 -1.118571 21 6 0 -5.452054 -1.759215 -0.000863 22 6 0 -4.922137 -1.113462 1.117282 23 6 0 -3.595462 -0.683035 1.115584 24 1 0 -3.191919 -0.173987 1.986237 25 1 0 -5.542475 -0.941514 1.993161 26 1 0 -6.486393 -2.092915 -0.001198 27 1 0 -5.046364 -2.475228 -1.994775 28 1 0 -2.690466 -1.724285 -1.986355 29 6 0 -0.611435 -2.848358 0.000205 30 6 0 -1.206304 -3.455102 1.115869 31 6 0 -1.496850 -4.819251 1.117826 32 6 0 -1.202477 -5.601286 -0.000126 33 6 0 -0.613031 -5.008740 -1.117937 34 6 0 -0.318042 -3.645542 -1.115659 35 1 0 0.147998 -3.192632 -1.986111 36 1 0 -0.379487 -5.608313 -1.994015 37 1 0 -1.430618 -6.663907 -0.000249 38 1 0 -1.955958 -5.270320 1.993783 39 1 0 -1.445414 -2.850973 1.986425 40 6 0 2.161058 -1.953689 0.000249 41 6 0 2.997972 -2.098353 -1.115697 42 6 0 4.031232 -3.035206 -1.117845 43 6 0 4.249972 -3.841590 0.000169 44 6 0 3.425688 -3.705328 1.118224 45 6 0 2.389403 -2.771811 1.116152 46 1 0 1.746759 -2.676678 1.986774 47 1 0 3.587018 -4.328195 1.994326 48 1 0 5.056284 -4.570340 0.000133 49 1 0 4.667125 -3.132905 -1.993995 50 1 0 2.838497 -1.468514 -1.986258 51 6 0 2.772465 0.894666 0.000055 52 6 0 3.595382 0.683146 1.115740 53 6 0 4.922038 1.113644 1.117548 54 6 0 5.452030 1.759359 -0.000579 55 6 0 4.644071 1.973341 -1.118389 56 6 0 3.316038 1.547151 -1.115960 57 1 0 2.690654 1.724149 -1.986354 58 1 0 5.046501 2.475225 -1.994578 59 1 0 6.486348 2.093128 -0.000830 60 1 0 5.542300 0.941766 1.993493 61 1 0 3.191791 0.174102 1.986378 62 6 0 0.611438 2.848305 0.000174 63 6 0 0.318026 3.645370 -1.115768 64 6 0 0.612928 5.008587 -1.118158 65 6 0 1.202313 5.601260 -0.000384 66 6 0 1.496710 4.819336 1.117642 67 6 0 1.206237 3.455172 1.115802 68 1 0 1.445353 2.851122 1.986413 69 1 0 1.955780 5.270509 1.993565 70 1 0 1.430387 6.663896 -0.000585 71 1 0 0.379365 5.608071 -1.994292 72 1 0 -0.147957 3.192341 -1.986192 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0971013 0.0970937 0.0532003 Standard basis: 6-31G(d) (6D, 7F) There are 690 symmetry adapted cartesian basis functions of A symmetry. There are 690 symmetry adapted basis functions of A symmetry. 690 basis functions, 1296 primitive gaussians, 690 cartesian basis functions 141 alpha electrons 141 beta electrons nuclear repulsion energy 4602.1400329129 Hartrees. NAtoms= 72 NActive= 72 NUniq= 72 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 690 RedAO= T EigKep= 1.37D-04 NBF= 690 NBsUse= 690 1.00D-06 EigRej= -1.00D+00 NBFU= 690 Initial guess from the checkpoint file: "/scratch/webmo-5066/610743/Gau-11051.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.989875 0.000038 -0.000026 -0.141945 Ang= 16.32 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1618.55042072 A.U. after 8 cycles NFock= 8 Conv=0.37D-08 -V/T= 2.0099 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000013589 0.000013669 0.000006847 2 6 -0.000002283 -0.000001373 -0.000001597 3 6 0.000035330 -0.000006022 0.000009931 4 6 -0.000003614 0.000007145 -0.000019406 5 6 -0.000005815 0.000004207 0.000005419 6 6 -0.000031800 -0.000000093 -0.000002328 7 6 0.000016224 -0.000011055 0.000017515 8 6 -0.000000434 -0.000003500 -0.000016313 9 6 -0.000000526 -0.000001321 0.000001340 10 6 -0.000001105 -0.000002658 -0.000003642 11 6 -0.000004361 0.000005675 0.000002519 12 6 -0.000007358 0.000003375 0.000011315 13 1 0.000000842 -0.000000329 -0.000001410 14 1 0.000001250 -0.000000971 0.000001004 15 1 0.000000104 0.000000042 0.000000735 16 1 -0.000000812 -0.000000213 -0.000000169 17 1 -0.000000142 0.000003650 0.000000077 18 6 0.000006496 -0.000008677 0.000005164 19 6 0.000000922 0.000003010 0.000005102 20 6 0.000002291 0.000001304 -0.000010546 21 6 0.000000235 0.000001092 0.000001824 22 6 -0.000002645 -0.000000995 -0.000002348 23 6 -0.000005588 0.000002542 -0.000000072 24 1 -0.000000823 0.000003640 -0.000001432 25 1 -0.000001487 0.000000518 0.000001253 26 1 -0.000000230 0.000000114 0.000000739 27 1 -0.000000292 -0.000000119 0.000002321 28 1 -0.000001291 -0.000000271 -0.000003207 29 6 -0.000004634 0.000006261 0.000010939 30 6 -0.000009183 -0.000010988 0.000007441 31 6 0.000003735 0.000001204 -0.000001870 32 6 0.000001511 -0.000000821 -0.000005844 33 6 0.000001157 0.000000100 0.000001239 34 6 0.000003778 -0.000002125 -0.000000903 35 1 -0.000003624 0.000001995 -0.000000553 36 1 0.000000605 0.000000269 -0.000002559 37 1 -0.000001028 -0.000000285 0.000000722 38 1 -0.000000254 0.000000364 0.000000143 39 1 -0.000000006 0.000000785 -0.000000987 40 6 -0.000019223 -0.000007595 -0.000019134 41 6 0.000000363 -0.000001501 0.000019042 42 6 0.000001057 -0.000001162 -0.000001145 43 6 0.000000794 -0.000000926 0.000004981 44 6 0.000004573 0.000003443 -0.000005130 45 6 0.000008612 -0.000003677 -0.000010853 46 1 -0.000002059 0.000000765 0.000001226 47 1 -0.000000842 -0.000000800 -0.000000993 48 1 -0.000000669 0.000000182 -0.000000613 49 1 0.000000364 -0.000000160 0.000000508 50 1 0.000002334 0.000004628 -0.000001065 51 6 -0.000009267 -0.000001651 -0.000000140 52 6 0.000007246 -0.000003216 0.000004378 53 6 0.000004791 0.000000125 0.000001851 54 6 0.000000145 0.000002998 -0.000003763 55 6 -0.000005561 0.000000486 0.000011487 56 6 0.000002899 0.000001402 -0.000007659 57 1 0.000001896 -0.000000212 0.000001935 58 1 0.000001158 -0.000000436 -0.000002107 59 1 0.000000647 0.000000004 -0.000000398 60 1 0.000001234 -0.000000628 -0.000001607 61 1 0.000000147 0.000004481 -0.000000761 62 6 0.000004225 0.000003557 -0.000014613 63 6 -0.000005796 0.000000969 0.000000611 64 6 -0.000000241 0.000000587 -0.000001087 65 6 -0.000001708 -0.000000544 0.000006566 66 6 -0.000004804 0.000001605 0.000000653 67 6 0.000008088 -0.000014168 -0.000001516 68 1 -0.000001347 0.000001063 0.000000002 69 1 0.000000651 0.000000081 -0.000000531 70 1 0.000000778 -0.000000140 -0.000000476 71 1 -0.000000751 0.000000908 0.000002512 72 1 0.000001535 0.000000387 -0.000000562 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035330 RMS 0.000006152 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000040921 RMS 0.000005799 Search for a local minimum. Step number 50 out of a maximum of 406 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 19 20 21 22 23 24 25 26 27 29 30 31 32 33 28 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 DE= -1.87D-05 DEPred=-2.53D-06 R= 7.40D+00 TightC=F SS= 1.41D+00 RLast= 9.95D-03 DXNew= 8.4090D-02 2.9842D-02 Trust test= 7.40D+00 RLast= 9.95D-03 DXMaxT set to 5.00D-02 ITU= 1 -1 1 -1 1 -1 -1 1 1 -1 -1 1 -1 1 -1 1 0 1 -1 1 ITU= -1 -1 1 1 -1 -1 1 0 1 0 1 -1 1 -1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00030 0.00105 0.00431 0.00530 0.00856 Eigenvalues --- 0.01179 0.01328 0.01644 0.02094 0.02143 Eigenvalues --- 0.02342 0.02515 0.02538 0.02619 0.02643 Eigenvalues --- 0.02669 0.02705 0.02714 0.02733 0.02740 Eigenvalues --- 0.02758 0.02765 0.02770 0.02779 0.02785 Eigenvalues --- 0.02794 0.02801 0.02806 0.02811 0.02816 Eigenvalues --- 0.02821 0.02823 0.02828 0.02833 0.02837 Eigenvalues --- 0.02843 0.02848 0.02851 0.02857 0.02859 Eigenvalues --- 0.02860 0.02862 0.02863 0.02864 0.02865 Eigenvalues --- 0.02867 0.02868 0.02871 0.02872 0.02875 Eigenvalues --- 0.02875 0.02877 0.02879 0.02881 0.02884 Eigenvalues --- 0.02887 0.02888 0.02893 0.02902 0.02909 Eigenvalues --- 0.02922 0.02956 0.02966 0.03024 0.03150 Eigenvalues --- 0.03219 0.03497 0.04058 0.06415 0.13476 Eigenvalues --- 0.14944 0.15431 0.15585 0.15770 0.15884 Eigenvalues --- 0.15917 0.15944 0.15970 0.15980 0.15989 Eigenvalues --- 0.15995 0.15996 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16001 Eigenvalues --- 0.16003 0.16004 0.16008 0.16017 0.16034 Eigenvalues --- 0.16055 0.16062 0.16249 0.16288 0.18400 Eigenvalues --- 0.20289 0.20704 0.21454 0.21802 0.21908 Eigenvalues --- 0.21976 0.21986 0.21993 0.21998 0.22001 Eigenvalues --- 0.22002 0.22065 0.22086 0.22405 0.22949 Eigenvalues --- 0.23115 0.23354 0.23490 0.23512 0.23558 Eigenvalues --- 0.24111 0.24579 0.24738 0.25004 0.25111 Eigenvalues --- 0.25301 0.25774 0.26948 0.32001 0.32437 Eigenvalues --- 0.33022 0.33140 0.33155 0.33174 0.33180 Eigenvalues --- 0.33215 0.33243 0.33253 0.33256 0.33260 Eigenvalues --- 0.33262 0.33266 0.33269 0.33274 0.33277 Eigenvalues --- 0.33281 0.33287 0.33289 0.33296 0.33323 Eigenvalues --- 0.33334 0.33338 0.33428 0.33491 0.33562 Eigenvalues --- 0.33685 0.33950 0.34474 0.35032 0.36785 Eigenvalues --- 0.38710 0.42463 0.44551 0.45810 0.48899 Eigenvalues --- 0.49495 0.49676 0.49803 0.49915 0.50018 Eigenvalues --- 0.50114 0.50209 0.50254 0.50368 0.50404 Eigenvalues --- 0.50882 0.51020 0.51908 0.52142 0.52783 Eigenvalues --- 0.53486 0.54181 0.54329 0.54923 0.55171 Eigenvalues --- 0.55391 0.55446 0.55581 0.55851 0.56108 Eigenvalues --- 0.56201 0.56266 0.56310 0.56390 0.56519 Eigenvalues --- 0.56578 0.56626 0.56696 0.56736 0.56797 Eigenvalues --- 0.56827 0.56890 0.56953 0.57167 0.57289 Eigenvalues --- 0.57300 0.57876 0.60453 0.61060 0.70322 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 50 49 48 47 46 45 44 43 42 41 RFO step: Lambda=-3.98429234D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. RFO-DIIS uses 7 points instead of 10 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 3 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.81343 0.00000 0.00000 0.00000 0.02032 En-DIIS coefs: 0.00000 0.00000 0.00000 0.16625 0.00000 Iteration 1 RMS(Cart)= 0.00272213 RMS(Int)= 0.00000090 Iteration 2 RMS(Cart)= 0.00000203 RMS(Int)= 0.00000012 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66944 -0.00000 -0.00025 0.00000 -0.00025 2.66919 R2 2.66945 -0.00002 0.00010 0.00000 0.00010 2.66955 R3 2.83573 0.00000 -0.00032 0.00000 -0.00032 2.83541 R4 2.66943 0.00000 -0.00010 0.00000 -0.00010 2.66934 R5 2.83576 -0.00000 0.00012 0.00000 0.00012 2.83588 R6 2.66944 -0.00002 -0.00022 0.00000 -0.00022 2.66922 R7 2.83578 -0.00001 0.00015 0.00000 0.00015 2.83593 R8 2.66947 -0.00001 -0.00015 0.00000 -0.00015 2.66931 R9 2.83575 -0.00000 -0.00019 0.00000 -0.00019 2.83555 R10 2.66944 0.00000 0.00009 0.00000 0.00009 2.66953 R11 2.83575 -0.00000 0.00007 0.00000 0.00007 2.83583 R12 2.83577 -0.00001 0.00022 0.00000 0.00022 2.83599 R13 2.65012 0.00001 0.00032 0.00000 0.00032 2.65044 R14 2.65014 -0.00001 0.00035 0.00000 0.00035 2.65049 R15 2.63569 0.00000 -0.00004 0.00000 -0.00004 2.63565 R16 2.05278 0.00000 -0.00022 0.00000 -0.00022 2.05255 R17 2.63754 0.00000 -0.00015 0.00000 -0.00015 2.63739 R18 2.05411 -0.00000 0.00005 0.00000 0.00005 2.05416 R19 2.63755 -0.00000 -0.00015 0.00000 -0.00015 2.63740 R20 2.05382 -0.00000 0.00004 0.00000 0.00004 2.05386 R21 2.63571 -0.00000 0.00010 0.00000 0.00010 2.63581 R22 2.05411 -0.00000 0.00003 0.00000 0.00003 2.05414 R23 2.05279 -0.00000 0.00001 0.00000 0.00001 2.05280 R24 2.65012 0.00000 0.00011 0.00000 0.00011 2.65023 R25 2.65014 -0.00001 0.00010 0.00000 0.00010 2.65023 R26 2.63569 0.00000 0.00006 0.00000 0.00006 2.63575 R27 2.05279 -0.00000 0.00004 0.00000 0.00004 2.05282 R28 2.63755 -0.00000 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-0.00008 0.00231 D138 3.14154 0.00000 -0.00002 0.00000 -0.00001 3.14152 D139 -3.13917 -0.00000 0.00000 0.00000 0.00000 -3.13917 D140 -0.00003 0.00000 0.00007 0.00000 0.00007 0.00004 D141 -0.00484 0.00000 0.00014 0.00000 0.00014 -0.00470 D142 3.13305 0.00000 0.00029 0.00000 0.00029 3.13334 D143 3.13919 -0.00000 0.00007 0.00000 0.00007 3.13926 D144 -0.00610 -0.00000 0.00022 0.00000 0.00022 -0.00588 D145 -3.13921 -0.00000 0.00076 0.00000 0.00076 -3.13845 D146 0.00612 -0.00000 0.00048 0.00000 0.00048 0.00660 D147 0.00243 0.00000 0.00038 0.00000 0.00038 0.00280 D148 -3.13543 0.00000 0.00010 0.00000 0.00010 -3.13533 D149 -3.13914 0.00000 -0.00067 0.00000 -0.00067 -3.13981 D150 0.00621 0.00000 -0.00031 0.00000 -0.00031 0.00590 D151 0.00241 -0.00000 -0.00029 0.00000 -0.00029 0.00212 D152 -3.13543 -0.00000 0.00007 0.00000 0.00007 -3.13536 D153 -0.00486 -0.00000 -0.00021 0.00000 -0.00021 -0.00507 D154 3.13918 -0.00000 -0.00022 0.00000 -0.00022 3.13896 D155 3.13298 -0.00000 0.00008 0.00000 0.00008 3.13305 D156 -0.00617 -0.00000 0.00006 0.00000 0.00006 -0.00611 D157 0.00242 -0.00000 -0.00006 0.00000 -0.00006 0.00236 D158 -3.13918 -0.00000 0.00012 0.00000 0.00012 -3.13906 D159 3.14155 -0.00000 -0.00004 0.00000 -0.00004 3.14151 D160 -0.00005 0.00000 0.00014 0.00000 0.00014 0.00009 D161 0.00237 0.00000 0.00015 0.00000 0.00014 0.00252 D162 3.14155 0.00000 0.00015 0.00000 0.00015 -3.14148 D163 -3.13921 0.00000 -0.00004 0.00000 -0.00004 -3.13925 D164 -0.00003 -0.00000 -0.00003 0.00000 -0.00003 -0.00006 D165 -0.00483 -0.00000 0.00003 0.00000 0.00003 -0.00479 D166 3.13299 0.00000 -0.00033 0.00000 -0.00033 3.13266 D167 3.13917 0.00000 0.00003 0.00000 0.00003 3.13920 D168 -0.00620 0.00000 -0.00033 0.00000 -0.00033 -0.00653 D169 -3.13917 0.00000 0.00043 0.00000 0.00043 -3.13875 D170 0.00609 0.00000 0.00051 0.00000 0.00051 0.00659 D171 0.00236 0.00000 0.00004 0.00000 0.00004 0.00241 D172 -3.13556 0.00000 0.00012 0.00000 0.00012 -3.13544 D173 -3.13918 -0.00000 -0.00033 0.00000 -0.00033 -3.13951 D174 0.00606 -0.00000 -0.00029 0.00000 -0.00029 0.00576 D175 0.00247 -0.00000 0.00005 0.00000 0.00005 0.00252 D176 -3.13548 -0.00000 0.00009 0.00000 0.00009 -3.13539 D177 -0.00484 -0.00000 -0.00011 0.00000 -0.00011 -0.00495 D178 3.13919 -0.00000 0.00002 0.00000 0.00002 3.13921 D179 3.13307 0.00000 -0.00019 0.00000 -0.00019 3.13288 D180 -0.00609 -0.00000 -0.00006 0.00000 -0.00006 -0.00614 D181 0.00244 -0.00000 0.00007 0.00000 0.00007 0.00251 D182 -3.13919 0.00000 0.00004 0.00000 0.00004 -3.13914 D183 3.14158 0.00000 -0.00005 0.00000 -0.00005 3.14153 D184 -0.00005 0.00000 -0.00008 0.00000 -0.00008 -0.00013 D185 0.00236 0.00000 0.00002 0.00000 0.00002 0.00238 D186 3.14154 0.00000 -0.00002 0.00000 -0.00002 3.14151 D187 -3.13920 -0.00000 0.00005 0.00000 0.00005 -3.13915 D188 -0.00002 -0.00000 0.00000 0.00000 0.00000 -0.00002 D189 -0.00485 0.00000 -0.00009 0.00000 -0.00009 -0.00494 D190 3.13308 -0.00000 -0.00013 0.00000 -0.00013 3.13296 D191 3.13914 0.00000 -0.00004 0.00000 -0.00004 3.13910 D192 -0.00611 -0.00000 -0.00008 0.00000 -0.00008 -0.00619 Item Value Threshold Converged? Maximum Force 0.000041 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.010905 0.001800 NO RMS Displacement 0.002722 0.001200 NO Predicted change in Energy=-1.041059D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C42H30 Framework group C1[X(C42H30)] Deg. of freedom 210 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.068472 0.923977 0.001303 2 6 0 1.334329 -0.463254 0.001709 3 6 0 0.265908 -1.387256 0.001274 4 6 0 -1.068419 -0.923890 0.001323 5 6 0 -1.334449 0.463373 0.001523 6 6 0 -0.265988 1.387482 0.001178 7 6 0 -0.548611 2.861371 0.000252 8 6 0 -1.129620 3.480297 -1.116220 9 6 0 -1.390219 4.850456 -1.119366 10 6 0 -1.079161 5.626900 -0.002133 11 6 0 -0.503236 5.022702 1.116391 12 6 0 -0.238245 3.653297 1.115490 13 1 0 0.217325 3.191332 1.986741 14 1 0 -0.256847 5.617874 1.991973 15 1 0 -1.283865 6.694306 -0.003176 16 1 0 -1.838847 5.310801 -1.995959 17 1 0 -1.381640 2.881297 -1.986529 18 6 0 -2.752069 0.955630 0.001809 19 6 0 -3.579770 0.761718 -1.113609 20 6 0 -4.896866 1.220705 -1.115152 21 6 0 -5.412385 1.878019 0.002968 22 6 0 -4.599603 2.074925 1.120382 23 6 0 -3.281044 1.620278 1.117728 24 1 0 -2.651735 1.783995 1.987823 25 1 0 -4.990841 2.585674 1.996544 26 1 0 -6.439252 2.234098 0.003453 27 1 0 -5.521019 1.062041 -1.990857 28 1 0 -3.187734 0.243551 -1.984170 29 6 0 -2.203490 -1.905289 0.000105 30 6 0 -3.043827 -2.032997 1.115567 31 6 0 -4.097612 -2.946723 1.115975 32 6 0 -4.333902 -3.746266 -0.003319 33 6 0 -3.506546 -3.626607 -1.120988 34 6 0 -2.449670 -2.716404 -1.117148 35 1 0 -1.804842 -2.634346 -1.987441 36 1 0 -3.681450 -4.244369 -1.998122 37 1 0 -5.156272 -4.456872 -0.004609 38 1 0 -4.735809 -3.031608 1.991811 39 1 0 -2.870734 -1.408180 1.987132 40 6 0 0.548384 -2.861143 0.000121 41 6 0 1.129794 -3.479472 -1.116425 42 6 0 1.390469 -4.849619 -1.120142 43 6 0 1.078970 -5.626643 -0.003444 44 6 0 0.502524 -5.023039 1.115125 45 6 0 0.237555 -3.653624 1.114839 46 1 0 -0.218344 -3.192137 1.986183 47 1 0 0.255775 -5.618673 1.990295 48 1 0 1.283702 -6.694041 -0.004915 49 1 0 1.839482 -5.309487 -1.996782 50 1 0 1.382065 -2.879980 -1.986371 51 6 0 2.751947 -0.955603 0.002398 52 6 0 3.280805 -1.620445 1.118254 53 6 0 4.599374 -2.075083 1.121182 54 6 0 5.412430 -1.878057 0.004015 55 6 0 4.897127 -1.220590 -1.114119 56 6 0 3.580045 -0.761575 -1.112783 57 1 0 3.188351 -0.243358 -1.983410 58 1 0 5.521477 -1.061837 -1.989673 59 1 0 6.439297 -2.234144 0.004680 60 1 0 4.990397 -2.585948 1.997370 61 1 0 2.651404 -1.784349 1.988234 62 6 0 2.203715 1.905062 -0.000042 63 6 0 2.449756 2.715752 -1.117601 64 6 0 3.506655 3.625922 -1.121936 65 6 0 4.334182 3.745925 -0.004443 66 6 0 4.098031 2.946765 1.115181 67 6 0 3.044211 2.033107 1.115269 68 1 0 2.871151 1.408613 1.987064 69 1 0 4.736371 3.031947 1.990887 70 1 0 5.156580 4.456499 -0.006082 71 1 0 3.681405 4.243370 -1.999321 72 1 0 1.804749 2.633412 -1.987734 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0971077 0.0970786 0.0531982 Standard basis: 6-31G(d) (6D, 7F) There are 690 symmetry adapted cartesian basis functions of A symmetry. There are 690 symmetry adapted basis functions of A symmetry. 690 basis functions, 1296 primitive gaussians, 690 cartesian basis functions 141 alpha electrons 141 beta electrons nuclear repulsion energy 4602.0498198609 Hartrees. NAtoms= 72 NActive= 72 NUniq= 72 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 690 RedAO= T EigKep= 1.37D-04 NBF= 690 NBsUse= 690 1.00D-06 EigRej= -1.00D+00 NBFU= 690 Initial guess from the checkpoint file: "/scratch/webmo-5066/610743/Gau-11051.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.948231 -0.000008 0.000003 0.317581 Ang= -37.03 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1618.55041164 A.U. after 8 cycles NFock= 8 Conv=0.45D-08 -V/T= 2.0099 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000083945 -0.000049330 -0.000053182 2 6 -0.000071497 0.000023795 0.000151506 3 6 0.000026392 -0.000043241 0.000115234 4 6 0.000030653 0.000003273 -0.000001486 5 6 -0.000017539 -0.000007472 -0.000129640 6 6 -0.000029402 -0.000028472 -0.000014006 7 6 -0.000024482 -0.000014330 -0.000126148 8 6 -0.000051726 -0.000103346 0.000036196 9 6 0.000008859 0.000060975 -0.000020124 10 6 -0.000007539 -0.000022103 -0.000069397 11 6 -0.000006162 -0.000007693 0.000074826 12 6 0.000031523 0.000058755 0.000078098 13 1 -0.000001112 0.000013816 0.000023476 14 1 0.000007223 0.000006923 0.000015798 15 1 0.000003767 -0.000000189 0.000013195 16 1 0.000004572 -0.000007605 0.000018643 17 1 0.000030735 0.000053687 0.000074890 18 6 0.000042521 0.000000645 -0.000016429 19 6 0.000010820 0.000001448 0.000029245 20 6 -0.000031367 0.000002820 0.000007037 21 6 0.000021304 0.000009537 -0.000025552 22 6 -0.000005569 -0.000044209 -0.000017393 23 6 0.000010660 0.000073885 0.000041248 24 1 -0.000021410 -0.000029282 0.000003846 25 1 -0.000004529 0.000011794 0.000003739 26 1 -0.000006139 -0.000002333 0.000010883 27 1 -0.000017012 -0.000010234 0.000008245 28 1 -0.000011615 -0.000017734 -0.000011012 29 6 0.000073039 0.000025623 0.000022910 30 6 -0.000009660 0.000018723 0.000018987 31 6 -0.000014070 -0.000044079 -0.000024406 32 6 0.000045971 0.000027493 0.000018578 33 6 -0.000050624 0.000005557 -0.000000675 34 6 0.000051318 -0.000023650 0.000035711 35 1 -0.000016835 0.000015567 -0.000010379 36 1 -0.000005579 -0.000010717 -0.000007378 37 1 -0.000011510 0.000001154 -0.000003649 38 1 -0.000008921 0.000011822 0.000000159 39 1 -0.000007195 -0.000012378 -0.000005195 40 6 0.000002914 0.000020329 0.000129285 41 6 0.000027770 -0.000077386 0.000014324 42 6 -0.000001683 0.000076899 -0.000000767 43 6 0.000009045 -0.000000190 0.000074561 44 6 -0.000001454 -0.000038916 -0.000078117 45 6 -0.000032560 0.000024834 -0.000094518 46 1 0.000000238 0.000015880 -0.000027387 47 1 -0.000006803 0.000003331 -0.000019931 48 1 -0.000004901 0.000000046 -0.000011819 49 1 -0.000005405 -0.000008818 -0.000012219 50 1 -0.000020513 0.000013700 -0.000065105 51 6 -0.000106681 0.000072668 0.000024356 52 6 0.000022511 0.000029348 -0.000066936 53 6 0.000004222 -0.000033612 0.000028105 54 6 -0.000019447 0.000024764 0.000016695 55 6 0.000028546 -0.000008184 -0.000003402 56 6 0.000003160 -0.000028073 -0.000011205 57 1 0.000026370 0.000000754 -0.000009440 58 1 0.000020572 -0.000014723 -0.000008673 59 1 0.000007103 -0.000006279 -0.000010662 60 1 0.000009835 0.000006302 -0.000007499 61 1 0.000029517 -0.000038864 0.000002477 62 6 -0.000059991 0.000029672 -0.000089856 63 6 -0.000065820 -0.000025090 -0.000051093 64 6 0.000048452 0.000005589 -0.000001881 65 6 -0.000044742 0.000014779 -0.000019034 66 6 -0.000000654 -0.000028804 0.000026307 67 6 0.000036800 0.000015013 -0.000018765 68 1 0.000002147 -0.000015724 0.000011794 69 1 0.000011266 0.000011052 -0.000003207 70 1 0.000011782 0.000001834 0.000003257 71 1 -0.000000133 -0.000009766 0.000009268 72 1 0.000016727 0.000018739 0.000004688 ------------------------------------------------------------------- Cartesian Forces: Max 0.000151506 RMS 0.000037739 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000173384 RMS 0.000031025 Search for a local minimum. Step number 51 out of a maximum of 406 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 19 20 21 22 23 24 25 26 27 29 30 31 32 33 28 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 DE= 9.08D-06 DEPred=-1.04D-06 R=-8.72D+00 Trust test=-8.72D+00 RLast= 6.54D-03 DXMaxT set to 5.00D-02 ITU= -1 1 -1 1 -1 1 -1 -1 1 1 -1 -1 1 -1 1 -1 1 0 1 -1 ITU= 1 -1 -1 1 1 -1 -1 1 0 1 0 1 -1 1 -1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00043 0.00136 0.00231 0.00812 0.00920 Eigenvalues --- 0.01065 0.01137 0.01306 0.01952 0.01997 Eigenvalues --- 0.02343 0.02429 0.02508 0.02600 0.02646 Eigenvalues --- 0.02657 0.02686 0.02709 0.02731 0.02742 Eigenvalues --- 0.02758 0.02762 0.02775 0.02777 0.02782 Eigenvalues --- 0.02793 0.02799 0.02806 0.02810 0.02815 Eigenvalues --- 0.02819 0.02825 0.02825 0.02828 0.02836 Eigenvalues --- 0.02843 0.02849 0.02853 0.02857 0.02857 Eigenvalues --- 0.02859 0.02861 0.02862 0.02864 0.02866 Eigenvalues --- 0.02867 0.02869 0.02870 0.02872 0.02873 Eigenvalues --- 0.02874 0.02876 0.02879 0.02881 0.02884 Eigenvalues --- 0.02885 0.02887 0.02888 0.02893 0.02908 Eigenvalues --- 0.02917 0.02943 0.02961 0.03015 0.03055 Eigenvalues --- 0.03131 0.03300 0.03732 0.04619 0.13994 Eigenvalues --- 0.14979 0.15229 0.15602 0.15779 0.15823 Eigenvalues --- 0.15899 0.15947 0.15967 0.15979 0.15992 Eigenvalues --- 0.15994 0.15996 0.15997 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16001 Eigenvalues --- 0.16003 0.16004 0.16008 0.16014 0.16022 Eigenvalues --- 0.16051 0.16056 0.16115 0.16272 0.18988 Eigenvalues --- 0.20363 0.20571 0.21462 0.21709 0.21900 Eigenvalues --- 0.21945 0.21982 0.21994 0.21999 0.22001 Eigenvalues --- 0.22007 0.22044 0.22067 0.22438 0.22520 Eigenvalues --- 0.22879 0.23386 0.23485 0.23517 0.23717 Eigenvalues --- 0.23892 0.24381 0.24677 0.24986 0.25186 Eigenvalues --- 0.25319 0.25804 0.26569 0.27679 0.32022 Eigenvalues --- 0.33090 0.33132 0.33154 0.33167 0.33178 Eigenvalues --- 0.33215 0.33225 0.33240 0.33254 0.33260 Eigenvalues --- 0.33263 0.33264 0.33269 0.33274 0.33277 Eigenvalues --- 0.33280 0.33286 0.33287 0.33296 0.33309 Eigenvalues --- 0.33326 0.33338 0.33339 0.33439 0.33497 Eigenvalues --- 0.33571 0.33649 0.34437 0.34825 0.36923 Eigenvalues --- 0.37052 0.42599 0.44699 0.45975 0.48263 Eigenvalues --- 0.49395 0.49705 0.49809 0.49876 0.49942 Eigenvalues --- 0.50106 0.50203 0.50233 0.50352 0.50376 Eigenvalues --- 0.50717 0.51180 0.51636 0.52128 0.52580 Eigenvalues --- 0.53230 0.54033 0.54193 0.54529 0.55143 Eigenvalues --- 0.55316 0.55402 0.55795 0.55904 0.56042 Eigenvalues --- 0.56112 0.56215 0.56318 0.56375 0.56479 Eigenvalues --- 0.56556 0.56578 0.56643 0.56697 0.56740 Eigenvalues --- 0.56835 0.56864 0.56932 0.57159 0.57250 Eigenvalues --- 0.57272 0.57416 0.58904 0.59887 0.61038 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 51 50 49 48 47 46 45 44 43 42 RFO step: Lambda=-2.21030737D-06. DIIS inversion failure, remove point 10. RFO-DIIS uses 9 points instead of 10 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 5 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.34063 0.00000 0.00000 0.31206 0.00000 En-DIIS coefs: 0.34731 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00565556 RMS(Int)= 0.00000327 Iteration 2 RMS(Cart)= 0.00000700 RMS(Int)= 0.00000007 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66919 0.00011 0.00027 0.00000 0.00027 2.66947 R2 2.66955 -0.00008 0.00002 0.00000 0.00002 2.66957 R3 2.83541 0.00010 0.00019 0.00000 0.00019 2.83560 R4 2.66934 0.00006 0.00003 0.00000 0.00003 2.66937 R5 2.83588 -0.00005 -0.00004 0.00000 -0.00004 2.83584 R6 2.66922 0.00006 0.00009 0.00000 0.00009 2.66931 R7 2.83593 -0.00009 -0.00011 0.00000 -0.00011 2.83582 R8 2.66931 0.00006 0.00026 0.00000 0.00026 2.66958 R9 2.83555 0.00006 0.00005 0.00000 0.00005 2.83560 R10 2.66953 -0.00003 0.00000 0.00000 0.00000 2.66953 R11 2.83583 -0.00003 -0.00003 0.00000 -0.00003 2.83579 R12 2.83599 -0.00012 -0.00011 0.00000 -0.00011 2.83588 R13 2.65044 -0.00011 -0.00012 0.00000 -0.00012 2.65032 R14 2.65049 -0.00016 -0.00010 0.00000 -0.00010 2.65040 R15 2.63565 0.00001 0.00002 0.00000 0.00002 2.63567 R16 2.05255 0.00008 0.00010 0.00000 0.00010 2.05265 R17 2.63739 0.00006 0.00009 0.00000 0.00009 2.63748 R18 2.05416 -0.00002 -0.00004 0.00000 -0.00004 2.05412 R19 2.63740 0.00006 0.00007 0.00000 0.00007 2.63747 R20 2.05386 -0.00001 -0.00003 0.00000 -0.00003 2.05384 R21 2.63581 -0.00005 -0.00003 0.00000 -0.00003 2.63578 R22 2.05414 -0.00001 -0.00002 0.00000 -0.00002 2.05412 R23 2.05280 0.00001 -0.00004 0.00000 -0.00004 2.05276 R24 2.65023 -0.00005 -0.00003 0.00000 -0.00003 2.65021 R25 2.65023 -0.00004 -0.00006 0.00000 -0.00006 2.65017 R26 2.63575 -0.00003 -0.00004 0.00000 -0.00004 2.63572 R27 2.05282 -0.00002 -0.00010 0.00000 -0.00010 2.05273 R28 2.63751 0.00002 0.00003 0.00000 0.00003 2.63755 R29 2.05416 -0.00002 -0.00003 0.00000 -0.00003 2.05413 R30 2.63751 0.00001 0.00007 0.00000 0.00007 2.63757 R31 2.05385 -0.00001 -0.00002 0.00000 -0.00002 2.05383 R32 2.63568 0.00000 0.00002 0.00000 0.00002 2.63570 R33 2.05415 -0.00001 -0.00003 0.00000 -0.00003 2.05413 R34 2.05268 0.00004 0.00007 0.00000 0.00007 2.05275 R35 2.65016 -0.00002 0.00001 0.00000 0.00001 2.65016 R36 2.65018 -0.00001 0.00001 0.00000 0.00001 2.65019 R37 2.63571 -0.00001 -0.00004 0.00000 -0.00004 2.63567 R38 2.05275 0.00002 -0.00001 0.00000 -0.00001 2.05274 R39 2.63745 0.00004 0.00008 0.00000 0.00008 2.63753 R40 2.05415 -0.00001 -0.00003 0.00000 -0.00003 2.05413 R41 2.63752 0.00001 0.00004 0.00000 0.00004 2.63755 R42 2.05386 -0.00001 -0.00002 0.00000 -0.00002 2.05384 R43 2.63579 -0.00004 -0.00003 0.00000 -0.00003 2.63577 R44 2.05415 -0.00001 -0.00002 0.00000 -0.00002 2.05413 R45 2.05272 0.00002 0.00002 0.00000 0.00002 2.05274 R46 2.65036 -0.00007 -0.00014 0.00000 -0.00014 2.65023 R47 2.65050 -0.00017 -0.00012 0.00000 -0.00012 2.65037 R48 2.63565 0.00001 0.00002 0.00000 0.00002 2.63568 R49 2.05263 0.00006 0.00007 0.00000 0.00007 2.05270 R50 2.63738 0.00006 0.00011 0.00000 0.00011 2.63748 R51 2.05415 -0.00001 -0.00003 0.00000 -0.00003 2.05412 R52 2.63739 0.00007 0.00007 0.00000 0.00007 2.63746 R53 2.05386 -0.00001 -0.00003 0.00000 -0.00003 2.05383 R54 2.63582 -0.00005 -0.00002 0.00000 -0.00002 2.63580 R55 2.05415 -0.00002 -0.00002 0.00000 -0.00002 2.05413 R56 2.05282 -0.00000 -0.00002 0.00000 -0.00002 2.05280 R57 2.65023 -0.00005 -0.00005 0.00000 -0.00005 2.65018 R58 2.65035 -0.00009 -0.00018 0.00000 -0.00018 2.65017 R59 2.63570 -0.00000 -0.00002 0.00000 -0.00002 2.63568 R60 2.05266 0.00005 0.00007 0.00000 0.00007 2.05273 R61 2.63747 0.00003 0.00012 0.00000 0.00012 2.63758 R62 2.05415 -0.00001 -0.00002 0.00000 -0.00002 2.05413 R63 2.63752 0.00002 -0.00002 0.00000 -0.00002 2.63750 R64 2.05386 -0.00001 -0.00003 0.00000 -0.00003 2.05383 R65 2.63575 -0.00003 0.00002 0.00000 0.00002 2.63577 R66 2.05417 -0.00002 -0.00003 0.00000 -0.00003 2.05414 R67 2.05274 0.00001 -0.00005 0.00000 -0.00005 2.05269 R68 2.65013 0.00002 0.00004 0.00000 0.00004 2.65017 R69 2.65017 -0.00002 -0.00002 0.00000 -0.00002 2.65014 R70 2.63579 -0.00003 -0.00005 0.00000 -0.00005 2.63574 R71 2.05272 0.00002 0.00001 0.00000 0.00001 2.05273 R72 2.63750 0.00001 0.00007 0.00000 0.00007 2.63757 R73 2.05414 -0.00001 -0.00002 0.00000 -0.00002 2.05413 R74 2.63749 0.00003 0.00003 0.00000 0.00003 2.63753 R75 2.05386 -0.00001 -0.00002 0.00000 -0.00002 2.05384 R76 2.63568 -0.00000 0.00001 0.00000 0.00001 2.63570 R77 2.05415 -0.00002 -0.00003 0.00000 -0.00003 2.05412 R78 2.05274 0.00002 -0.00001 0.00000 -0.00001 2.05273 A1 2.09444 -0.00001 0.00005 0.00000 0.00005 2.09450 A2 2.09413 0.00011 -0.00010 0.00000 -0.00010 2.09403 A3 2.09461 -0.00011 0.00005 0.00000 0.00005 2.09466 A4 2.09449 -0.00004 -0.00016 0.00000 -0.00016 2.09432 A5 2.09442 0.00004 0.00029 0.00000 0.00029 2.09471 A6 2.09428 0.00000 -0.00013 0.00000 -0.00013 2.09415 A7 2.09432 0.00002 0.00012 0.00000 0.00012 2.09444 A8 2.09448 -0.00001 -0.00011 0.00000 -0.00011 2.09437 A9 2.09439 -0.00001 -0.00001 0.00000 -0.00001 2.09438 A10 2.09450 -0.00003 0.00000 0.00000 0.00000 2.09450 A11 2.09444 -0.00002 -0.00019 0.00000 -0.00019 2.09425 A12 2.09425 0.00004 0.00019 0.00000 0.00019 2.09444 A13 2.09441 -0.00002 -0.00011 0.00000 -0.00011 2.09430 A14 2.09448 0.00002 -0.00002 0.00000 -0.00002 2.09446 A15 2.09430 -0.00000 0.00014 0.00000 0.00014 2.09443 A16 2.09421 0.00007 0.00010 0.00000 0.00010 2.09432 A17 2.09455 -0.00008 -0.00019 0.00000 -0.00019 2.09436 A18 2.09442 0.00001 0.00009 0.00000 0.00009 2.09451 A19 2.10818 -0.00000 0.00031 0.00000 0.00031 2.10849 A20 2.10872 -0.00011 -0.00040 0.00000 -0.00040 2.10832 A21 2.06628 0.00011 0.00010 0.00000 0.00010 2.06638 A22 2.10913 -0.00002 -0.00002 0.00000 -0.00002 2.10911 A23 2.08356 -0.00004 -0.00020 0.00000 -0.00020 2.08337 A24 2.09048 0.00006 0.00021 0.00000 0.00021 2.09070 A25 2.09796 -0.00004 -0.00001 0.00000 -0.00001 2.09795 A26 2.08859 0.00001 -0.00004 0.00000 -0.00004 2.08855 A27 2.09663 0.00003 0.00005 0.00000 0.00005 2.09668 A28 2.08597 -0.00002 -0.00005 0.00000 -0.00005 2.08592 A29 2.09859 0.00001 0.00005 0.00000 0.00005 2.09864 A30 2.09862 0.00001 0.00000 0.00000 0.00000 2.09863 A31 2.09776 0.00000 0.00002 0.00000 0.00002 2.09778 A32 2.09677 0.00001 0.00001 0.00000 0.00001 2.09678 A33 2.08865 -0.00001 -0.00003 0.00000 -0.00003 2.08862 A34 2.10925 -0.00003 -0.00003 0.00000 -0.00003 2.10922 A35 2.08336 -0.00001 -0.00005 0.00000 -0.00005 2.08332 A36 2.09057 0.00004 0.00008 0.00000 0.00008 2.09064 A37 2.10833 0.00001 -0.00060 0.00000 -0.00060 2.10774 A38 2.10822 -0.00003 0.00053 0.00000 0.00053 2.10875 A39 2.06664 0.00003 0.00007 0.00000 0.00007 2.06670 A40 2.10911 -0.00002 -0.00001 0.00000 -0.00001 2.10911 A41 2.08328 -0.00000 -0.00017 0.00000 -0.00017 2.08311 A42 2.09078 0.00002 0.00018 0.00000 0.00018 2.09096 A43 2.09772 0.00002 -0.00001 0.00000 -0.00001 2.09771 A44 2.08871 -0.00002 -0.00005 0.00000 -0.00005 2.08866 A45 2.09675 0.00000 0.00006 0.00000 0.00006 2.09682 A46 2.08601 -0.00001 -0.00001 0.00000 -0.00001 2.08601 A47 2.09859 0.00001 0.00001 0.00000 0.00001 2.09860 A48 2.09859 0.00000 -0.00001 0.00000 -0.00001 2.09858 A49 2.09789 -0.00002 -0.00000 0.00000 -0.00000 2.09789 A50 2.09671 0.00001 0.00004 0.00000 0.00004 2.09675 A51 2.08858 0.00001 -0.00003 0.00000 -0.00003 2.08855 A52 2.10898 0.00001 -0.00004 0.00000 -0.00004 2.10894 A53 2.08321 -0.00000 -0.00000 0.00000 -0.00000 2.08320 A54 2.09099 -0.00001 0.00004 0.00000 0.00004 2.09103 A55 2.10853 -0.00002 -0.00021 0.00000 -0.00021 2.10832 A56 2.10798 0.00002 0.00022 0.00000 0.00022 2.10820 A57 2.06668 0.00001 -0.00001 0.00000 -0.00001 2.06667 A58 2.10902 0.00000 0.00005 0.00000 0.00005 2.10907 A59 2.08325 -0.00000 -0.00013 0.00000 -0.00013 2.08312 A60 2.09091 0.00000 0.00008 0.00000 0.00008 2.09099 A61 2.09783 -0.00001 -0.00002 0.00000 -0.00002 2.09781 A62 2.08860 0.00000 -0.00002 0.00000 -0.00002 2.08858 A63 2.09675 0.00000 0.00004 0.00000 0.00004 2.09679 A64 2.08603 -0.00001 -0.00005 0.00000 -0.00005 2.08597 A65 2.09857 0.00001 0.00003 0.00000 0.00003 2.09859 A66 2.09859 0.00001 0.00002 0.00000 0.00002 2.09862 A67 2.09776 0.00001 0.00006 0.00000 0.00006 2.09782 A68 2.09679 -0.00000 0.00001 0.00000 0.00001 2.09680 A69 2.08864 -0.00001 -0.00007 0.00000 -0.00007 2.08857 A70 2.10904 0.00000 -0.00003 0.00000 -0.00003 2.10902 A71 2.08332 -0.00001 0.00002 0.00000 0.00002 2.08334 A72 2.09081 0.00001 0.00001 0.00000 0.00001 2.09083 A73 2.10788 0.00004 0.00056 0.00000 0.00056 2.10844 A74 2.10900 -0.00015 -0.00074 0.00000 -0.00074 2.10826 A75 2.06631 0.00010 0.00017 0.00000 0.00017 2.06648 A76 2.10913 -0.00001 -0.00007 0.00000 -0.00007 2.10906 A77 2.08353 -0.00004 -0.00022 0.00000 -0.00022 2.08331 A78 2.09053 0.00005 0.00029 0.00000 0.00029 2.09081 A79 2.09797 -0.00005 -0.00002 0.00000 -0.00002 2.09795 A80 2.08858 0.00002 -0.00001 0.00000 -0.00001 2.08857 A81 2.09664 0.00003 0.00003 0.00000 0.00003 2.09666 A82 2.08596 -0.00002 -0.00002 0.00000 -0.00002 2.08594 A83 2.09862 0.00001 0.00000 0.00000 0.00000 2.09863 A84 2.09860 0.00001 0.00002 0.00000 0.00002 2.09862 A85 2.09776 0.00001 -0.00000 0.00000 -0.00000 2.09776 A86 2.09676 0.00001 0.00002 0.00000 0.00002 2.09679 A87 2.08866 -0.00002 -0.00002 0.00000 -0.00002 2.08864 A88 2.10923 -0.00003 -0.00006 0.00000 -0.00006 2.10917 A89 2.08342 -0.00002 -0.00012 0.00000 -0.00012 2.08330 A90 2.09053 0.00004 0.00018 0.00000 0.00018 2.09071 A91 2.10845 -0.00009 0.00020 0.00000 0.00020 2.10865 A92 2.10832 0.00002 -0.00047 0.00000 -0.00047 2.10784 A93 2.06642 0.00007 0.00028 0.00000 0.00028 2.06670 A94 2.10912 -0.00002 -0.00018 0.00000 -0.00018 2.10894 A95 2.08321 0.00000 -0.00004 0.00000 -0.00004 2.08317 A96 2.09085 0.00001 0.00022 0.00000 0.00022 2.09107 A97 2.09790 -0.00003 -0.00000 0.00000 -0.00000 2.09790 A98 2.08859 0.00001 -0.00005 0.00000 -0.00005 2.08854 A99 2.09669 0.00002 0.00005 0.00000 0.00005 2.09674 A100 2.08595 -0.00001 0.00004 0.00000 0.00004 2.08599 A101 2.09862 0.00000 -0.00003 0.00000 -0.00003 2.09859 A102 2.09861 0.00000 -0.00001 0.00000 -0.00001 2.09860 A103 2.09774 0.00001 -0.00002 0.00000 -0.00002 2.09772 A104 2.09672 0.00001 0.00011 0.00000 0.00011 2.09683 A105 2.08873 -0.00002 -0.00009 0.00000 -0.00009 2.08864 A106 2.10922 -0.00003 -0.00011 0.00000 -0.00011 2.10911 A107 2.08333 -0.00001 -0.00018 0.00000 -0.00018 2.08315 A108 2.09063 0.00004 0.00029 0.00000 0.00029 2.09092 A109 2.10766 0.00007 0.00046 0.00000 0.00046 2.10812 A110 2.10882 -0.00007 -0.00044 0.00000 -0.00044 2.10838 A111 2.06670 -0.00000 -0.00003 0.00000 -0.00003 2.06668 A112 2.10905 0.00000 -0.00004 0.00000 -0.00004 2.10902 A113 2.08329 -0.00001 0.00005 0.00000 0.00005 2.08333 A114 2.09084 0.00000 -0.00001 0.00000 -0.00001 2.09083 A115 2.09774 0.00001 0.00008 0.00000 0.00008 2.09781 A116 2.08862 -0.00000 -0.00003 0.00000 -0.00003 2.08859 A117 2.09683 -0.00001 -0.00005 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0.00240 -0.00000 -0.00016 0.00000 -0.00016 0.00224 D66 3.14154 0.00000 -0.00005 0.00000 -0.00005 3.14148 D67 -3.13911 -0.00000 -0.00006 0.00000 -0.00006 -3.13916 D68 0.00003 -0.00000 0.00005 0.00000 0.00005 0.00008 D69 -0.00479 -0.00000 0.00004 0.00000 0.00004 -0.00475 D70 3.13324 -0.00000 0.00011 0.00000 0.00011 3.13335 D71 3.13925 -0.00000 -0.00007 0.00000 -0.00007 3.13919 D72 -0.00590 -0.00000 0.00001 0.00000 0.00001 -0.00590 D73 -3.13983 0.00001 0.00082 0.00000 0.00082 -3.13901 D74 0.00597 0.00000 0.00059 0.00000 0.00059 0.00656 D75 0.00209 0.00001 0.00043 0.00000 0.00043 0.00252 D76 -3.13530 -0.00000 0.00019 0.00000 0.00019 -3.13510 D77 -3.13849 -0.00001 -0.00069 0.00000 -0.00069 -3.13918 D78 0.00660 -0.00001 -0.00042 0.00000 -0.00042 0.00618 D79 0.00277 -0.00001 -0.00030 0.00000 -0.00030 0.00248 D80 -3.13532 -0.00000 -0.00002 0.00000 -0.00002 -3.13535 D81 -0.00474 -0.00000 -0.00018 0.00000 -0.00018 -0.00492 D82 3.13925 -0.00000 -0.00011 0.00000 -0.00011 3.13914 D83 3.13263 0.00001 0.00006 0.00000 0.00006 3.13269 D84 -0.00657 0.00001 0.00013 0.00000 0.00013 -0.00644 D85 0.00249 -0.00000 -0.00021 0.00000 -0.00021 0.00227 D86 -3.13927 0.00000 -0.00004 0.00000 -0.00004 -3.13932 D87 -3.14151 -0.00000 -0.00029 0.00000 -0.00029 3.14139 D88 -0.00008 0.00000 -0.00012 0.00000 -0.00012 -0.00020 D89 0.00234 0.00000 0.00034 0.00000 0.00034 0.00268 D90 3.14151 0.00000 0.00005 0.00000 0.00005 3.14157 D91 -3.13909 -0.00000 0.00017 0.00000 0.00017 -3.13891 D92 0.00009 -0.00000 -0.00012 0.00000 -0.00012 -0.00003 D93 -0.00501 0.00000 -0.00009 0.00000 -0.00009 -0.00510 D94 3.13307 -0.00000 -0.00036 0.00000 -0.00036 3.13271 D95 3.13899 0.00000 0.00020 0.00000 0.00020 3.13919 D96 -0.00612 -0.00000 -0.00007 0.00000 -0.00007 -0.00619 D97 -3.13958 0.00000 0.00010 0.00000 0.00010 -3.13948 D98 0.00572 0.00000 0.00023 0.00000 0.00023 0.00595 D99 0.00254 -0.00001 -0.00021 0.00000 -0.00021 0.00233 D100 -3.13535 -0.00000 -0.00008 0.00000 -0.00008 -3.13543 D101 -3.13864 -0.00001 -0.00031 0.00000 -0.00031 -3.13895 D102 0.00664 -0.00001 -0.00045 0.00000 -0.00045 0.00619 D103 0.00242 0.00000 0.00000 0.00000 0.00000 0.00243 D104 -3.13548 0.00000 -0.00014 0.00000 -0.00014 -3.13562 D105 -0.00497 0.00001 0.00024 0.00000 0.00024 -0.00473 D106 3.13910 0.00000 0.00021 0.00000 0.00021 3.13932 D107 3.13290 0.00000 0.00011 0.00000 0.00011 3.13301 D108 -0.00621 0.00000 0.00008 0.00000 0.00008 -0.00613 D109 0.00240 0.00000 -0.00006 0.00000 -0.00006 0.00234 D110 -3.13912 -0.00000 -0.00011 0.00000 -0.00011 -3.13922 D111 3.14150 0.00000 -0.00003 0.00000 -0.00003 3.14147 D112 -0.00002 0.00000 -0.00008 0.00000 -0.00008 -0.00010 D113 0.00252 -0.00001 -0.00015 0.00000 -0.00015 0.00238 D114 3.14155 -0.00000 0.00003 0.00000 0.00003 3.14157 D115 -3.13915 -0.00000 -0.00010 0.00000 -0.00010 -3.13924 D116 -0.00013 0.00000 0.00008 0.00000 0.00008 -0.00005 D117 -0.00497 0.00000 0.00018 0.00000 0.00018 -0.00480 D118 3.13291 0.00000 0.00032 0.00000 0.00032 3.13323 D119 3.13918 -0.00000 0.00000 0.00000 0.00000 3.13918 D120 -0.00612 -0.00000 0.00014 0.00000 0.00014 -0.00598 D121 -3.13930 0.00000 -0.00092 0.00000 -0.00092 -3.14022 D122 0.00591 0.00000 -0.00056 0.00000 -0.00056 0.00535 D123 0.00221 0.00000 -0.00010 0.00000 -0.00010 0.00211 D124 -3.13576 0.00000 0.00025 0.00000 0.00025 -3.13551 D125 -3.13925 0.00000 0.00094 0.00000 0.00094 -3.13832 D126 0.00587 0.00000 0.00090 0.00000 0.00090 0.00677 D127 0.00242 0.00000 0.00012 0.00000 0.00012 0.00254 D128 -3.13564 0.00000 0.00008 0.00000 0.00008 -3.13556 D129 -0.00458 -0.00001 -0.00003 0.00000 -0.00003 -0.00461 D130 3.13906 0.00000 0.00016 0.00000 0.00016 3.13922 D131 3.13338 -0.00001 -0.00039 0.00000 -0.00039 3.13299 D132 -0.00616 0.00000 -0.00020 0.00000 -0.00020 -0.00637 D133 0.00229 0.00000 0.00015 0.00000 0.00015 0.00244 D134 -3.13942 0.00001 0.00004 0.00000 0.00004 -3.13937 D135 -3.14137 -0.00001 -0.00004 0.00000 -0.00004 -3.14140 D136 0.00012 -0.00000 -0.00015 0.00000 -0.00015 -0.00003 D137 0.00231 0.00000 -0.00014 0.00000 -0.00014 0.00217 D138 3.14152 0.00000 -0.00009 0.00000 -0.00009 3.14143 D139 -3.13917 -0.00000 -0.00003 0.00000 -0.00003 -3.13920 D140 0.00004 -0.00000 0.00002 0.00000 0.00002 0.00005 D141 -0.00470 -0.00000 0.00000 0.00000 0.00000 -0.00470 D142 3.13334 -0.00001 0.00004 0.00000 0.00004 3.13338 D143 3.13926 -0.00000 -0.00004 0.00000 -0.00004 3.13922 D144 -0.00588 -0.00000 -0.00000 0.00000 -0.00000 -0.00589 D145 -3.13845 -0.00001 -0.00097 0.00000 -0.00097 -3.13942 D146 0.00660 -0.00001 -0.00072 0.00000 -0.00072 0.00588 D147 0.00280 -0.00001 -0.00037 0.00000 -0.00037 0.00244 D148 -3.13533 -0.00000 -0.00012 0.00000 -0.00012 -3.13545 D149 -3.13981 0.00001 0.00105 0.00000 0.00105 -3.13877 D150 0.00590 0.00000 0.00102 0.00000 0.00102 0.00691 D151 0.00212 0.00001 0.00044 0.00000 0.00044 0.00256 D152 -3.13536 -0.00000 0.00041 0.00000 0.00041 -3.13494 D153 -0.00507 0.00000 -0.00006 0.00000 -0.00006 -0.00512 D154 3.13896 0.00001 0.00020 0.00000 0.00020 3.13916 D155 3.13305 -0.00000 -0.00030 0.00000 -0.00030 3.13275 D156 -0.00611 -0.00000 -0.00005 0.00000 -0.00005 -0.00616 D157 0.00236 0.00000 0.00041 0.00000 0.00041 0.00277 D158 -3.13906 -0.00000 0.00025 0.00000 0.00025 -3.13881 D159 3.14151 0.00000 0.00015 0.00000 0.00015 -3.14153 D160 0.00009 -0.00000 -0.00001 0.00000 -0.00001 0.00008 D161 0.00252 -0.00000 -0.00033 0.00000 -0.00033 0.00219 D162 -3.14148 -0.00000 -0.00030 0.00000 -0.00030 3.14140 D163 -3.13925 0.00000 -0.00017 0.00000 -0.00017 -3.13942 D164 -0.00006 0.00000 -0.00014 0.00000 -0.00014 -0.00021 D165 -0.00479 -0.00000 -0.00010 0.00000 -0.00010 -0.00490 D166 3.13266 0.00001 -0.00007 0.00000 -0.00007 3.13259 D167 3.13920 -0.00000 -0.00013 0.00000 -0.00013 3.13907 D168 -0.00653 0.00001 -0.00010 0.00000 -0.00010 -0.00663 D169 -3.13875 -0.00000 0.00007 0.00000 0.00007 -3.13868 D170 0.00659 -0.00001 -0.00006 0.00000 -0.00006 0.00653 D171 0.00241 0.00001 -0.00006 0.00000 -0.00006 0.00234 D172 -3.13544 0.00000 -0.00019 0.00000 -0.00019 -3.13563 D173 -3.13951 0.00000 -0.00023 0.00000 -0.00023 -3.13974 D174 0.00576 0.00001 0.00008 0.00000 0.00008 0.00584 D175 0.00252 -0.00001 -0.00010 0.00000 -0.00010 0.00242 D176 -3.13539 -0.00000 0.00021 0.00000 0.00021 -3.13518 D177 -0.00495 0.00000 0.00016 0.00000 0.00016 -0.00478 D178 3.13921 -0.00000 -0.00002 0.00000 -0.00002 3.13919 D179 3.13288 0.00001 0.00029 0.00000 0.00029 3.13317 D180 -0.00614 0.00000 0.00011 0.00000 0.00011 -0.00604 D181 0.00251 -0.00001 -0.00009 0.00000 -0.00009 0.00242 D182 -3.13914 -0.00000 -0.00008 0.00000 -0.00008 -3.13923 D183 3.14153 -0.00000 0.00009 0.00000 0.00009 -3.14156 D184 -0.00013 0.00000 0.00010 0.00000 0.00010 -0.00003 D185 0.00238 0.00000 -0.00007 0.00000 -0.00007 0.00231 D186 3.14151 0.00000 -0.00009 0.00000 -0.00009 3.14143 D187 -3.13915 -0.00000 -0.00008 0.00000 -0.00008 -3.13923 D188 -0.00002 0.00000 -0.00009 0.00000 -0.00009 -0.00011 D189 -0.00494 0.00001 0.00017 0.00000 0.00017 -0.00477 D190 3.13296 0.00000 -0.00014 0.00000 -0.00014 3.13282 D191 3.13910 0.00000 0.00018 0.00000 0.00018 3.13929 D192 -0.00619 -0.00000 -0.00013 0.00000 -0.00013 -0.00631 Item Value Threshold Converged? Maximum Force 0.000173 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.025951 0.001800 NO RMS Displacement 0.005656 0.001200 NO Predicted change in Energy=-2.151780D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C42H30 Framework group C1[X(C42H30)] Deg. of freedom 210 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.249704 1.390395 0.001430 2 6 0 1.328751 0.478719 0.000861 3 6 0 1.078649 -0.911535 0.001196 4 6 0 -0.250348 -1.390109 0.001068 5 6 0 -1.329508 -0.478476 0.000795 6 6 0 -1.079456 0.911871 0.001648 7 6 0 -2.225636 1.880541 0.002831 8 6 0 -3.067561 1.998490 -1.112616 9 6 0 -4.131798 2.899986 -1.113101 10 6 0 -4.377142 3.697257 0.005883 11 6 0 -3.548193 3.587597 1.123366 12 6 0 -2.481079 2.689430 1.119763 13 1 0 -1.835474 2.615015 1.990192 14 1 0 -3.729963 4.203680 2.000269 15 1 0 -5.207512 4.398479 0.006985 16 1 0 -4.770949 2.977328 -1.988922 17 1 0 -2.887663 1.375520 -1.984057 18 6 0 -2.741367 -0.986963 -0.001632 19 6 0 -3.260362 -1.657647 -1.118607 20 6 0 -4.573327 -2.128237 -1.123808 21 6 0 -5.390341 -1.941299 -0.007742 22 6 0 -4.884643 -1.278046 1.111393 23 6 0 -3.573275 -0.803024 1.112304 24 1 0 -3.188880 -0.280428 1.983575 25 1 0 -5.512176 -1.126956 1.985999 26 1 0 -6.412901 -2.309523 -0.010096 27 1 0 -4.956765 -2.643559 -2.000726 28 1 0 -2.627392 -1.813881 -1.987455 29 6 0 -0.515745 -2.866990 0.000608 30 6 0 -1.092404 -3.493258 1.115056 31 6 0 -1.337179 -4.866347 1.116561 32 6 0 -1.014254 -5.638192 -0.000586 33 6 0 -0.442413 -5.026352 -1.117154 34 6 0 -0.193266 -3.654000 -1.114472 35 1 0 0.259189 -3.185849 -1.984003 36 1 0 -0.186917 -5.617827 -1.992619 37 1 0 -1.206707 -6.707860 -0.001039 38 1 0 -1.783008 -5.332409 1.991537 39 1 0 -1.353597 -2.897307 1.984878 40 6 0 2.224896 -1.880078 0.002146 41 6 0 3.067554 -1.996696 -1.112827 42 6 0 4.132129 -2.897795 -1.113360 43 6 0 4.376985 -3.695968 0.005092 44 6 0 3.547210 -3.587660 1.122083 45 6 0 2.479782 -2.689848 1.118552 46 1 0 1.833486 -2.616396 1.988575 47 1 0 3.728580 -4.204499 1.998542 48 1 0 5.207618 -4.396877 0.006140 49 1 0 4.771964 -2.974096 -1.988770 50 1 0 2.887902 -1.372993 -1.983826 51 6 0 2.740802 0.986743 -0.001142 52 6 0 3.572614 0.801347 1.112630 53 6 0 4.884238 1.275632 1.112137 54 6 0 5.390332 1.939579 -0.006416 55 6 0 4.573407 2.128028 -1.122264 56 6 0 3.260150 1.658165 -1.117485 57 1 0 2.627269 1.815679 -1.986140 58 1 0 4.957131 2.643887 -1.998747 59 1 0 6.413129 2.307145 -0.008480 60 1 0 5.511672 1.123433 1.986622 61 1 0 3.187879 0.278245 1.983434 62 6 0 0.515812 2.867144 0.000714 63 6 0 0.194426 3.653891 -1.114856 64 6 0 0.444490 5.026062 -1.117996 65 6 0 1.016194 5.637993 -0.001396 66 6 0 1.338103 4.866404 1.116216 67 6 0 1.092414 3.493464 1.115147 68 1 0 1.352966 2.897638 1.985241 69 1 0 1.783846 5.332529 1.991201 70 1 0 1.209338 6.707537 -0.002220 71 1 0 0.189830 5.617353 -1.993831 72 1 0 -0.257959 3.185681 -1.984388 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0971195 0.0970758 0.0531958 Standard basis: 6-31G(d) (6D, 7F) There are 690 symmetry adapted cartesian basis functions of A symmetry. There are 690 symmetry adapted basis functions of A symmetry. 690 basis functions, 1296 primitive gaussians, 690 cartesian basis functions 141 alpha electrons 141 beta electrons nuclear repulsion energy 4602.1559146276 Hartrees. NAtoms= 72 NActive= 72 NUniq= 72 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 690 RedAO= T EigKep= 1.37D-04 NBF= 690 NBsUse= 690 1.00D-06 EigRej= -1.00D+00 NBFU= 690 Initial guess from the checkpoint file: "/scratch/webmo-5066/610743/Gau-11051.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.942785 -0.000013 0.000024 -0.333401 Ang= -38.95 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1618.55040771 A.U. after 10 cycles NFock= 10 Conv=0.30D-08 -V/T= 2.0099 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000010589 0.000023765 -0.000000426 2 6 -0.000005697 0.000012290 0.000055674 3 6 0.000029376 -0.000024459 0.000046117 4 6 0.000034672 0.000011612 -0.000039490 5 6 -0.000032780 -0.000008441 -0.000028639 6 6 -0.000048849 0.000006972 0.000028327 7 6 0.000009365 -0.000036863 -0.000107925 8 6 -0.000022593 -0.000072680 0.000034452 9 6 -0.000003116 0.000041177 -0.000010567 10 6 -0.000015703 -0.000006711 -0.000020613 11 6 0.000001145 0.000003183 0.000046609 12 6 0.000020141 0.000046209 0.000051051 13 1 -0.000007198 0.000003567 0.000029521 14 1 0.000001802 0.000002569 0.000009122 15 1 0.000005812 0.000001103 0.000004887 16 1 0.000005532 -0.000002088 0.000005224 17 1 0.000015645 0.000038347 0.000035547 18 6 0.000022560 0.000008720 0.000018534 19 6 0.000003509 -0.000026198 0.000000307 20 6 -0.000023001 -0.000002944 0.000004400 21 6 0.000005192 -0.000011596 0.000002338 22 6 -0.000016281 -0.000006762 -0.000031383 23 6 -0.000004196 0.000040113 0.000025754 24 1 0.000002362 -0.000014121 -0.000000630 25 1 0.000004507 0.000004568 0.000003169 26 1 -0.000000044 -0.000003207 0.000006554 27 1 -0.000006807 -0.000006561 -0.000001490 28 1 -0.000003448 0.000021346 -0.000004426 29 6 0.000032910 0.000014002 -0.000001373 30 6 -0.000013331 0.000008474 -0.000003847 31 6 0.000003655 -0.000012674 -0.000003090 32 6 0.000003407 0.000006031 0.000001606 33 6 -0.000026737 0.000004716 -0.000008905 34 6 0.000056719 -0.000017624 0.000003981 35 1 -0.000006160 0.000010925 -0.000001392 36 1 0.000002291 -0.000006292 -0.000003574 37 1 -0.000004451 0.000001313 -0.000002284 38 1 -0.000002900 0.000005657 0.000006857 39 1 0.000005056 -0.000017408 0.000002568 40 6 -0.000014680 -0.000032024 0.000098283 41 6 0.000020446 -0.000049997 0.000003316 42 6 0.000006676 0.000048920 -0.000002045 43 6 0.000014873 0.000008533 0.000025551 44 6 0.000001026 -0.000025714 -0.000063224 45 6 -0.000017306 0.000024415 -0.000034924 46 1 0.000000922 0.000007823 -0.000014504 47 1 -0.000003231 0.000000807 -0.000010455 48 1 -0.000006339 0.000000617 -0.000003967 49 1 -0.000003531 -0.000000123 -0.000004558 50 1 -0.000010539 0.000018493 -0.000022349 51 6 -0.000030928 0.000001719 -0.000048109 52 6 -0.000006253 0.000027583 -0.000054354 53 6 0.000012882 -0.000004974 0.000035210 54 6 -0.000006189 -0.000019869 0.000008614 55 6 0.000043593 0.000008520 -0.000016532 56 6 -0.000037274 -0.000024045 0.000018466 57 1 0.000013941 0.000031443 -0.000004313 58 1 0.000005891 -0.000010019 0.000001579 59 1 -0.000002144 -0.000007433 -0.000006788 60 1 -0.000003175 0.000004932 -0.000002933 61 1 -0.000003366 -0.000016409 0.000011737 62 6 -0.000003374 -0.000005561 -0.000050040 63 6 -0.000041246 -0.000021540 -0.000020197 64 6 0.000011001 -0.000002774 0.000002422 65 6 -0.000000780 0.000013931 -0.000006012 66 6 0.000006468 -0.000008702 0.000010681 67 6 0.000009461 0.000003147 -0.000003233 68 1 -0.000005920 -0.000024959 -0.000000635 69 1 0.000003295 0.000003336 -0.000006791 70 1 0.000004452 0.000000074 0.000003312 71 1 -0.000002067 -0.000004822 0.000004971 72 1 0.000010461 0.000014643 -0.000000726 ------------------------------------------------------------------- Cartesian Forces: Max 0.000107925 RMS 0.000022686 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000120709 RMS 0.000022363 Search for a local minimum. Step number 52 out of a maximum of 406 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 19 20 21 22 23 24 25 26 27 29 30 31 32 33 28 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 DE= 3.93D-06 DEPred=-2.15D-07 R=-1.83D+01 Trust test=-1.83D+01 RLast= 1.29D-02 DXMaxT set to 5.00D-02 ITU= -1 -1 1 -1 1 -1 1 -1 -1 1 1 -1 -1 1 -1 1 -1 1 0 1 ITU= -1 1 -1 -1 1 1 -1 -1 1 0 1 0 1 -1 1 -1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00043 0.00216 0.00427 0.00656 0.00751 Eigenvalues --- 0.01113 0.01336 0.01572 0.01844 0.02031 Eigenvalues --- 0.02334 0.02435 0.02505 0.02593 0.02642 Eigenvalues --- 0.02660 0.02678 0.02708 0.02736 0.02744 Eigenvalues --- 0.02759 0.02764 0.02772 0.02779 0.02782 Eigenvalues --- 0.02794 0.02800 0.02807 0.02810 0.02814 Eigenvalues --- 0.02820 0.02824 0.02827 0.02830 0.02837 Eigenvalues --- 0.02844 0.02850 0.02854 0.02856 0.02858 Eigenvalues --- 0.02860 0.02861 0.02862 0.02864 0.02867 Eigenvalues --- 0.02867 0.02869 0.02870 0.02872 0.02873 Eigenvalues --- 0.02876 0.02878 0.02879 0.02881 0.02883 Eigenvalues --- 0.02884 0.02888 0.02890 0.02895 0.02913 Eigenvalues --- 0.02918 0.02945 0.02971 0.03013 0.03036 Eigenvalues --- 0.03068 0.03306 0.03846 0.04458 0.14076 Eigenvalues --- 0.15085 0.15276 0.15643 0.15777 0.15828 Eigenvalues --- 0.15896 0.15948 0.15961 0.15978 0.15991 Eigenvalues --- 0.15993 0.15997 0.15997 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16001 Eigenvalues --- 0.16003 0.16005 0.16008 0.16014 0.16024 Eigenvalues --- 0.16050 0.16057 0.16109 0.16279 0.19468 Eigenvalues --- 0.20153 0.20737 0.21309 0.21698 0.21900 Eigenvalues --- 0.21935 0.21982 0.21995 0.21999 0.22003 Eigenvalues --- 0.22005 0.22052 0.22081 0.22367 0.22549 Eigenvalues --- 0.22768 0.23169 0.23454 0.23509 0.23527 Eigenvalues --- 0.23825 0.24278 0.24630 0.24900 0.25045 Eigenvalues --- 0.25245 0.25906 0.25945 0.28084 0.32089 Eigenvalues --- 0.33095 0.33137 0.33152 0.33168 0.33178 Eigenvalues --- 0.33215 0.33228 0.33240 0.33254 0.33259 Eigenvalues --- 0.33263 0.33264 0.33268 0.33274 0.33277 Eigenvalues --- 0.33279 0.33286 0.33287 0.33296 0.33303 Eigenvalues --- 0.33326 0.33338 0.33340 0.33444 0.33494 Eigenvalues --- 0.33571 0.33679 0.34388 0.34807 0.37086 Eigenvalues --- 0.37811 0.42612 0.44522 0.45752 0.48314 Eigenvalues --- 0.49511 0.49752 0.49803 0.49894 0.50063 Eigenvalues --- 0.50136 0.50200 0.50234 0.50373 0.50413 Eigenvalues --- 0.50727 0.51051 0.51720 0.52150 0.52703 Eigenvalues --- 0.53368 0.54028 0.54188 0.54654 0.55162 Eigenvalues --- 0.55324 0.55408 0.55778 0.55896 0.56053 Eigenvalues --- 0.56193 0.56231 0.56321 0.56364 0.56457 Eigenvalues --- 0.56544 0.56594 0.56662 0.56710 0.56737 Eigenvalues --- 0.56811 0.56881 0.56958 0.57170 0.57284 Eigenvalues --- 0.57295 0.57585 0.59070 0.60439 0.61821 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 52 51 50 49 48 47 46 45 44 43 RFO step: Lambda=-2.77242070D-06. DIIS inversion failure, remove point 10. RFO-DIIS uses 9 points instead of 10 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations DidBck=T Rises=T RFO-DIIS coefs: 0.27417 0.45169 -0.02654 -0.26207 0.06114 RFO-DIIS coefs: -0.11219 0.26373 -0.05321 0.40328 0.00000 Iteration 1 RMS(Cart)= 0.00408439 RMS(Int)= 0.00000202 Iteration 2 RMS(Cart)= 0.00000423 RMS(Int)= 0.00000022 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66947 0.00001 -0.00005 0.00003 -0.00002 2.66944 R2 2.66957 -0.00009 -0.00010 -0.00005 -0.00016 2.66941 R3 2.83560 0.00004 0.00009 0.00005 0.00014 2.83574 R4 2.66937 0.00008 0.00003 0.00003 0.00006 2.66944 R5 2.83584 -0.00002 -0.00006 -0.00004 -0.00010 2.83574 R6 2.66931 0.00006 0.00009 0.00001 0.00009 2.66940 R7 2.83582 -0.00003 -0.00003 -0.00005 -0.00008 2.83574 R8 2.66958 -0.00004 -0.00014 0.00001 -0.00013 2.66945 R9 2.83560 0.00004 0.00012 0.00002 0.00014 2.83574 R10 2.66953 -0.00005 -0.00008 -0.00002 -0.00010 2.66943 R11 2.83579 -0.00003 -0.00003 -0.00003 -0.00006 2.83573 R12 2.83588 -0.00008 -0.00009 -0.00005 -0.00014 2.83574 R13 2.65032 -0.00007 -0.00014 -0.00003 -0.00017 2.65015 R14 2.65040 -0.00012 -0.00022 -0.00004 -0.00025 2.65014 R15 2.63567 -0.00000 0.00002 0.00001 0.00002 2.63570 R16 2.05265 0.00005 0.00009 0.00004 0.00013 2.05278 R17 2.63748 0.00003 0.00005 0.00001 0.00006 2.63754 R18 2.05412 -0.00000 -0.00001 -0.00001 -0.00001 2.05411 R19 2.63747 0.00004 0.00006 0.00001 0.00007 2.63754 R20 2.05384 -0.00001 -0.00001 -0.00001 -0.00001 2.05382 R21 2.63578 -0.00004 -0.00006 -0.00002 -0.00008 2.63570 R22 2.05412 -0.00001 -0.00001 -0.00000 -0.00001 2.05411 R23 2.05276 0.00002 0.00002 0.00001 0.00003 2.05279 R24 2.65021 -0.00002 -0.00006 -0.00001 -0.00008 2.65013 R25 2.65017 -0.00002 -0.00002 -0.00002 -0.00004 2.65013 R26 2.63572 -0.00001 -0.00001 -0.00001 -0.00002 2.63570 R27 2.05273 0.00002 0.00005 -0.00000 0.00005 2.05278 R28 2.63755 0.00001 -0.00000 0.00000 -0.00000 2.63755 R29 2.05413 -0.00001 -0.00001 -0.00001 -0.00002 2.05411 R30 2.63757 -0.00002 -0.00003 0.00001 -0.00002 2.63755 R31 2.05383 -0.00000 -0.00000 -0.00001 -0.00001 2.05382 R32 2.63570 -0.00001 -0.00000 0.00000 0.00000 2.63570 R33 2.05413 -0.00000 -0.00001 -0.00001 -0.00002 2.05411 R34 2.05275 0.00001 0.00002 0.00002 0.00004 2.05279 R35 2.65016 0.00001 -0.00002 -0.00001 -0.00003 2.65013 R36 2.65019 0.00000 -0.00004 -0.00001 -0.00005 2.65014 R37 2.63567 0.00000 0.00003 -0.00001 0.00002 2.63569 R38 2.05274 0.00001 0.00003 0.00001 0.00004 2.05278 R39 2.63753 0.00000 0.00000 0.00002 0.00002 2.63755 R40 2.05413 -0.00001 -0.00001 -0.00001 -0.00001 2.05411 R41 2.63755 -0.00001 -0.00001 0.00001 -0.00000 2.63755 R42 2.05384 -0.00000 -0.00001 -0.00001 -0.00001 2.05382 R43 2.63577 -0.00003 -0.00005 -0.00001 -0.00007 2.63570 R44 2.05413 -0.00001 -0.00001 -0.00001 -0.00001 2.05411 R45 2.05274 0.00001 0.00004 0.00001 0.00005 2.05278 R46 2.65023 -0.00003 -0.00006 -0.00001 -0.00008 2.65015 R47 2.65037 -0.00010 -0.00021 -0.00003 -0.00023 2.65014 R48 2.63568 -0.00000 0.00001 0.00001 0.00002 2.63570 R49 2.05270 0.00003 0.00006 0.00003 0.00009 2.05278 R50 2.63748 0.00002 0.00004 0.00002 0.00006 2.63754 R51 2.05412 -0.00000 -0.00000 -0.00001 -0.00001 2.05411 R52 2.63746 0.00004 0.00007 0.00001 0.00008 2.63754 R53 2.05383 -0.00000 -0.00001 -0.00001 -0.00001 2.05382 R54 2.63580 -0.00005 -0.00008 -0.00002 -0.00010 2.63570 R55 2.05413 -0.00001 -0.00001 -0.00001 -0.00002 2.05411 R56 2.05280 -0.00000 -0.00001 0.00000 -0.00001 2.05279 R57 2.65018 -0.00001 -0.00004 -0.00002 -0.00006 2.65013 R58 2.65017 -0.00001 -0.00001 -0.00003 -0.00004 2.65013 R59 2.63568 -0.00001 0.00003 -0.00000 0.00002 2.63570 R60 2.05273 0.00001 0.00004 0.00002 0.00006 2.05279 R61 2.63758 -0.00002 -0.00005 0.00002 -0.00003 2.63755 R62 2.05413 -0.00000 -0.00001 -0.00001 -0.00002 2.05411 R63 2.63750 0.00002 0.00004 0.00000 0.00005 2.63755 R64 2.05383 -0.00000 -0.00000 -0.00001 -0.00001 2.05382 R65 2.63577 -0.00003 -0.00007 -0.00001 -0.00007 2.63570 R66 2.05414 -0.00001 -0.00002 -0.00001 -0.00003 2.05411 R67 2.05269 0.00003 0.00008 0.00001 0.00009 2.05278 R68 2.65017 0.00001 -0.00002 -0.00001 -0.00003 2.65015 R69 2.65014 0.00001 -0.00000 -0.00001 -0.00002 2.65013 R70 2.63574 -0.00002 -0.00003 -0.00001 -0.00004 2.63570 R71 2.05273 0.00002 0.00004 0.00001 0.00005 2.05278 R72 2.63757 -0.00001 -0.00003 0.00001 -0.00002 2.63756 R73 2.05413 -0.00001 -0.00001 -0.00001 -0.00001 2.05411 R74 2.63753 0.00000 0.00001 0.00001 0.00003 2.63755 R75 2.05384 -0.00001 -0.00001 -0.00001 -0.00001 2.05382 R76 2.63570 -0.00001 0.00000 -0.00001 -0.00001 2.63569 R77 2.05412 -0.00001 -0.00001 -0.00001 -0.00001 2.05411 R78 2.05273 0.00002 0.00004 0.00001 0.00005 2.05278 A1 2.09450 -0.00002 -0.00010 0.00001 -0.00009 2.09441 A2 2.09403 0.00011 0.00032 0.00004 0.00036 2.09439 A3 2.09466 -0.00010 -0.00021 -0.00005 -0.00026 2.09439 A4 2.09432 -0.00002 0.00008 -0.00002 0.00005 2.09438 A5 2.09471 -0.00007 -0.00029 0.00002 -0.00027 2.09444 A6 2.09415 0.00009 0.00021 0.00000 0.00022 2.09437 A7 2.09444 -0.00001 -0.00003 -0.00000 -0.00003 2.09440 A8 2.09437 0.00003 0.00003 -0.00000 0.00003 2.09440 A9 2.09438 -0.00002 0.00000 0.00001 0.00001 2.09439 A10 2.09450 -0.00003 -0.00010 0.00000 -0.00009 2.09441 A11 2.09425 0.00006 0.00015 -0.00001 0.00014 2.09439 A12 2.09444 -0.00002 -0.00006 0.00001 -0.00005 2.09439 A13 2.09430 0.00001 0.00009 -0.00001 0.00008 2.09438 A14 2.09446 -0.00000 -0.00005 0.00004 -0.00002 2.09444 A15 2.09443 -0.00001 -0.00004 -0.00003 -0.00006 2.09437 A16 2.09432 0.00007 0.00007 0.00002 0.00009 2.09440 A17 2.09436 -0.00005 0.00003 -0.00001 0.00003 2.09438 A18 2.09451 -0.00001 -0.00010 -0.00002 -0.00011 2.09440 A19 2.10849 0.00000 -0.00025 0.00000 -0.00024 2.10825 A20 2.10832 -0.00009 -0.00003 -0.00004 -0.00007 2.10825 A21 2.06638 0.00009 0.00028 0.00004 0.00031 2.06669 A22 2.10911 -0.00002 -0.00007 -0.00000 -0.00007 2.10904 A23 2.08337 -0.00001 -0.00009 -0.00004 -0.00013 2.08324 A24 2.09070 0.00003 0.00016 0.00004 0.00020 2.09090 A25 2.09795 -0.00003 -0.00013 -0.00002 -0.00015 2.09780 A26 2.08855 0.00001 0.00007 0.00000 0.00007 2.08863 A27 2.09668 0.00002 0.00006 0.00002 0.00008 2.09676 A28 2.08592 -0.00000 0.00007 -0.00000 0.00007 2.08598 A29 2.09864 -0.00000 -0.00004 0.00001 -0.00004 2.09860 A30 2.09863 0.00001 -0.00003 -0.00000 -0.00003 2.09860 A31 2.09778 0.00000 0.00002 0.00002 0.00003 2.09781 A32 2.09678 0.00001 -0.00002 -0.00001 -0.00003 2.09675 A33 2.08862 -0.00001 0.00001 -0.00001 -0.00000 2.08862 A34 2.10922 -0.00003 -0.00017 -0.00003 -0.00019 2.10903 A35 2.08332 -0.00001 -0.00006 0.00003 -0.00004 2.08328 A36 2.09064 0.00004 0.00023 -0.00000 0.00023 2.09087 A37 2.10774 0.00004 0.00049 -0.00000 0.00049 2.10823 A38 2.10875 -0.00005 -0.00051 -0.00002 -0.00053 2.10822 A39 2.06670 0.00001 0.00001 0.00003 0.00004 2.06674 A40 2.10911 -0.00002 -0.00007 -0.00002 -0.00010 2.10901 A41 2.08311 0.00001 0.00013 -0.00001 0.00012 2.08323 A42 2.09096 0.00000 -0.00005 0.00003 -0.00003 2.09094 A43 2.09771 0.00001 0.00008 0.00001 0.00009 2.09780 A44 2.08866 -0.00001 -0.00002 -0.00001 -0.00003 2.08863 A45 2.09682 -0.00001 -0.00006 -0.00000 -0.00006 2.09676 A46 2.08601 -0.00000 -0.00001 0.00001 -0.00000 2.08600 A47 2.09860 0.00000 -0.00001 -0.00000 -0.00001 2.09859 A48 2.09858 0.00000 0.00001 -0.00000 0.00001 2.09859 A49 2.09789 -0.00001 -0.00007 -0.00002 -0.00009 2.09779 A50 2.09675 0.00000 0.00001 0.00001 0.00002 2.09677 A51 2.08855 0.00001 0.00007 0.00001 0.00008 2.08863 A52 2.10894 0.00001 0.00007 0.00000 0.00007 2.10901 A53 2.08320 0.00000 0.00003 -0.00001 0.00002 2.08323 A54 2.09103 -0.00002 -0.00010 0.00001 -0.00009 2.09094 A55 2.10832 -0.00001 -0.00001 -0.00005 -0.00006 2.10826 A56 2.10820 0.00002 -0.00001 0.00004 0.00003 2.10823 A57 2.06667 -0.00001 0.00002 0.00001 0.00004 2.06670 A58 2.10907 -0.00000 -0.00003 0.00000 -0.00003 2.10904 A59 2.08312 0.00002 0.00011 -0.00001 0.00011 2.08322 A60 2.09099 -0.00001 -0.00008 0.00001 -0.00007 2.09091 A61 2.09781 -0.00000 -0.00001 -0.00001 -0.00001 2.09780 A62 2.08858 0.00001 0.00004 0.00000 0.00004 2.08862 A63 2.09679 -0.00000 -0.00003 0.00000 -0.00003 2.09676 A64 2.08597 0.00000 0.00001 -0.00001 0.00000 2.08598 A65 2.09859 0.00000 0.00001 0.00000 0.00001 2.09860 A66 2.09862 -0.00000 -0.00002 0.00000 -0.00001 2.09860 A67 2.09782 0.00000 -0.00001 0.00000 -0.00001 2.09781 A68 2.09680 -0.00000 -0.00004 0.00000 -0.00004 2.09676 A69 2.08857 0.00000 0.00005 -0.00001 0.00005 2.08862 A70 2.10902 0.00001 0.00002 -0.00001 0.00001 2.10903 A71 2.08334 -0.00000 -0.00007 -0.00001 -0.00008 2.08326 A72 2.09083 -0.00001 0.00006 0.00001 0.00007 2.09089 A73 2.10844 0.00001 -0.00027 0.00006 -0.00022 2.10822 A74 2.10826 -0.00007 0.00008 -0.00008 0.00001 2.10827 A75 2.06648 0.00005 0.00019 0.00002 0.00021 2.06669 A76 2.10906 -0.00000 -0.00002 0.00000 -0.00002 2.10904 A77 2.08331 -0.00000 -0.00005 -0.00003 -0.00007 2.08323 A78 2.09081 0.00001 0.00007 0.00002 0.00009 2.09091 A79 2.09795 -0.00004 -0.00013 -0.00002 -0.00015 2.09780 A80 2.08857 0.00001 0.00005 0.00000 0.00006 2.08863 A81 2.09666 0.00002 0.00008 0.00001 0.00010 2.09676 A82 2.08594 -0.00001 0.00005 -0.00001 0.00004 2.08598 A83 2.09863 -0.00000 -0.00003 0.00000 -0.00002 2.09860 A84 2.09862 0.00001 -0.00002 0.00001 -0.00002 2.09860 A85 2.09776 0.00001 0.00003 0.00002 0.00005 2.09781 A86 2.09679 0.00000 -0.00003 -0.00001 -0.00003 2.09675 A87 2.08864 -0.00001 -0.00000 -0.00001 -0.00002 2.08862 A88 2.10917 -0.00002 -0.00012 -0.00002 -0.00014 2.10903 A89 2.08330 -0.00001 -0.00004 0.00002 -0.00002 2.08328 A90 2.09071 0.00002 0.00016 -0.00000 0.00016 2.09087 A91 2.10865 -0.00004 -0.00037 -0.00009 -0.00046 2.10819 A92 2.10784 0.00004 0.00039 0.00003 0.00042 2.10826 A93 2.06670 0.00000 -0.00001 0.00006 0.00004 2.06674 A94 2.10894 0.00002 0.00009 -0.00002 0.00007 2.10902 A95 2.08317 0.00001 0.00007 -0.00001 0.00006 2.08323 A96 2.09107 -0.00002 -0.00016 0.00003 -0.00013 2.09094 A97 2.09790 -0.00002 -0.00009 -0.00002 -0.00011 2.09779 A98 2.08854 0.00001 0.00008 0.00001 0.00009 2.08863 A99 2.09674 0.00000 0.00001 0.00001 0.00002 2.09676 A100 2.08599 -0.00000 -0.00000 0.00002 0.00001 2.08600 A101 2.09859 -0.00000 0.00001 -0.00001 0.00000 2.09859 A102 2.09860 0.00000 -0.00001 -0.00001 -0.00001 2.09859 A103 2.09772 0.00001 0.00007 0.00001 0.00008 2.09779 A104 2.09683 -0.00001 -0.00007 0.00000 -0.00007 2.09675 A105 2.08864 -0.00001 0.00001 -0.00001 -0.00000 2.08863 A106 2.10911 -0.00001 -0.00005 -0.00004 -0.00009 2.10901 A107 2.08315 0.00001 0.00010 -0.00001 0.00009 2.08323 A108 2.09092 0.00000 -0.00004 0.00005 0.00001 2.09093 A109 2.10812 0.00002 -0.00001 0.00010 0.00009 2.10821 A110 2.10838 -0.00002 -0.00000 -0.00011 -0.00012 2.10827 A111 2.06668 -0.00001 0.00001 0.00001 0.00002 2.06670 A112 2.10902 0.00001 0.00002 -0.00001 0.00001 2.10903 A113 2.08333 -0.00000 -0.00008 0.00000 -0.00008 2.08325 A114 2.09083 -0.00000 0.00006 0.00001 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0.00000 0.00000 0.00002 0.00003 0.00244 D62 -3.13937 0.00000 0.00017 0.00001 0.00018 -3.13919 D63 -3.14138 -0.00000 -0.00020 0.00000 -0.00020 -3.14158 D64 0.00003 -0.00000 -0.00003 -0.00001 -0.00004 -0.00002 D65 0.00224 0.00000 0.00016 -0.00006 0.00010 0.00234 D66 3.14148 -0.00000 0.00007 0.00002 0.00009 3.14157 D67 -3.13916 -0.00000 -0.00001 -0.00005 -0.00006 -3.13922 D68 0.00008 -0.00000 -0.00010 0.00003 -0.00006 0.00001 D69 -0.00475 -0.00000 -0.00012 0.00009 -0.00003 -0.00478 D70 3.13335 -0.00001 -0.00027 0.00007 -0.00020 3.13316 D71 3.13919 -0.00000 -0.00003 0.00001 -0.00003 3.13916 D72 -0.00590 -0.00001 -0.00019 -0.00000 -0.00019 -0.00609 D73 -3.13901 0.00000 -0.00017 -0.00001 -0.00018 -3.13918 D74 0.00656 -0.00000 -0.00042 -0.00004 -0.00047 0.00609 D75 0.00252 -0.00000 -0.00009 0.00001 -0.00008 0.00244 D76 -3.13510 -0.00001 -0.00034 -0.00003 -0.00037 -3.13548 D77 -3.13918 -0.00001 0.00002 0.00002 0.00004 -3.13914 D78 0.00618 -0.00001 -0.00007 0.00005 -0.00001 0.00616 D79 0.00248 -0.00000 -0.00006 0.00000 -0.00005 0.00242 D80 -3.13535 -0.00000 -0.00015 0.00004 -0.00011 -3.13545 D81 -0.00492 -0.00000 0.00007 0.00000 0.00007 -0.00485 D82 3.13914 -0.00000 -0.00001 -0.00000 -0.00002 3.13913 D83 3.13269 0.00001 0.00032 0.00004 0.00036 3.13305 D84 -0.00644 0.00001 0.00024 0.00004 0.00028 -0.00616 D85 0.00227 0.00001 0.00011 -0.00003 0.00008 0.00235 D86 -3.13932 0.00000 0.00010 0.00001 0.00011 -3.13921 D87 3.14139 0.00001 0.00018 -0.00002 0.00016 3.14155 D88 -0.00020 0.00000 0.00018 0.00001 0.00019 -0.00001 D89 0.00268 -0.00001 -0.00025 0.00004 -0.00021 0.00247 D90 3.14157 0.00000 0.00000 0.00001 0.00001 3.14157 D91 -3.13891 -0.00001 -0.00025 0.00001 -0.00024 -3.13915 D92 -0.00003 0.00000 0.00001 -0.00003 -0.00002 -0.00005 D93 -0.00510 0.00001 0.00023 -0.00003 0.00020 -0.00490 D94 3.13271 0.00001 0.00032 -0.00006 0.00026 3.13296 D95 3.13919 -0.00000 -0.00002 0.00000 -0.00002 3.13917 D96 -0.00619 -0.00000 0.00007 -0.00003 0.00004 -0.00615 D97 -3.13948 0.00000 0.00027 -0.00006 0.00021 -3.13927 D98 0.00595 -0.00000 0.00008 0.00006 0.00014 0.00609 D99 0.00233 0.00000 0.00010 -0.00009 0.00001 0.00234 D100 -3.13543 -0.00000 -0.00009 0.00003 -0.00006 -3.13549 D101 -3.13895 -0.00000 -0.00021 0.00004 -0.00017 -3.13912 D102 0.00619 -0.00000 -0.00008 0.00003 -0.00005 0.00614 D103 0.00243 -0.00000 -0.00003 0.00007 0.00003 0.00246 D104 -3.13562 -0.00000 0.00009 0.00006 0.00015 -3.13546 D105 -0.00473 -0.00000 -0.00010 0.00004 -0.00006 -0.00479 D106 3.13932 -0.00001 -0.00017 0.00004 -0.00012 3.13919 D107 3.13301 0.00000 0.00009 -0.00008 0.00001 3.13302 D108 -0.00613 0.00000 0.00002 -0.00008 -0.00006 -0.00619 D109 0.00234 0.00000 0.00004 0.00002 0.00006 0.00240 D110 -3.13922 0.00000 0.00003 -0.00002 0.00001 -3.13921 D111 3.14147 0.00000 0.00011 0.00002 0.00013 -3.14159 D112 -0.00010 0.00000 0.00010 -0.00002 0.00008 -0.00002 D113 0.00238 0.00000 0.00003 -0.00004 -0.00002 0.00236 D114 3.14157 0.00000 0.00001 -0.00001 -0.00000 3.14157 D115 -3.13924 0.00000 0.00003 -0.00000 0.00003 -3.13921 D116 -0.00005 0.00000 0.00001 0.00003 0.00005 -0.00000 D117 -0.00480 -0.00000 -0.00003 -0.00000 -0.00003 -0.00483 D118 3.13323 -0.00000 -0.00015 0.00001 -0.00015 3.13308 D119 3.13918 -0.00000 -0.00001 -0.00004 -0.00004 3.13914 D120 -0.00598 -0.00000 -0.00013 -0.00003 -0.00016 -0.00614 D121 -3.14022 0.00002 0.00096 0.00007 0.00103 -3.13919 D122 0.00535 0.00001 0.00068 0.00000 0.00068 0.00603 D123 0.00211 0.00000 0.00031 0.00004 0.00034 0.00245 D124 -3.13551 -0.00000 0.00002 -0.00003 -0.00001 -3.13552 D125 -3.13832 -0.00001 -0.00077 -0.00009 -0.00086 -3.13917 D126 0.00677 -0.00001 -0.00064 -0.00008 -0.00072 0.00605 D127 0.00254 0.00000 -0.00011 -0.00006 -0.00017 0.00237 D128 -3.13556 0.00000 0.00002 -0.00005 -0.00004 -3.13559 D129 -0.00461 -0.00001 -0.00023 -0.00003 -0.00027 -0.00488 D130 3.13922 -0.00000 -0.00008 -0.00001 -0.00009 3.13913 D131 3.13299 0.00000 0.00005 0.00004 0.00009 3.13307 D132 -0.00637 0.00001 0.00021 0.00005 0.00026 -0.00610 D133 0.00244 0.00000 -0.00004 0.00004 0.00000 0.00244 D134 -3.13937 0.00001 0.00017 0.00002 0.00019 -3.13918 D135 -3.14140 -0.00000 -0.00019 0.00002 -0.00017 -3.14158 D136 -0.00003 0.00000 0.00001 0.00001 0.00001 -0.00002 D137 0.00217 0.00000 0.00023 -0.00006 0.00017 0.00235 D138 3.14143 0.00000 0.00014 0.00002 0.00016 3.14159 D139 -3.13920 -0.00000 0.00003 -0.00004 -0.00001 -3.13922 D140 0.00005 -0.00000 -0.00006 0.00003 -0.00003 0.00002 D141 -0.00470 -0.00000 -0.00016 0.00007 -0.00009 -0.00479 D142 3.13338 -0.00001 -0.00028 0.00006 -0.00022 3.13316 D143 3.13922 -0.00000 -0.00007 -0.00000 -0.00007 3.13914 D144 -0.00589 -0.00001 -0.00020 -0.00001 -0.00021 -0.00609 D145 -3.13942 -0.00000 0.00026 0.00004 0.00029 -3.13913 D146 0.00588 0.00000 0.00022 0.00009 0.00031 0.00618 D147 0.00244 -0.00000 -0.00001 0.00000 -0.00001 0.00243 D148 -3.13545 -0.00000 -0.00005 0.00005 0.00000 -3.13545 D149 -3.13877 -0.00000 -0.00040 -0.00003 -0.00043 -3.13920 D150 0.00691 -0.00001 -0.00078 -0.00005 -0.00083 0.00608 D151 0.00256 0.00000 -0.00013 0.00001 -0.00013 0.00243 D152 -3.13494 -0.00001 -0.00052 -0.00001 -0.00053 -3.13548 D153 -0.00512 0.00001 0.00025 -0.00002 0.00022 -0.00490 D154 3.13916 -0.00000 0.00001 0.00001 0.00002 3.13918 D155 3.13275 0.00000 0.00029 -0.00008 0.00021 3.13296 D156 -0.00616 -0.00000 0.00005 -0.00005 0.00000 -0.00615 D157 0.00277 -0.00001 -0.00034 0.00004 -0.00030 0.00247 D158 -3.13881 -0.00001 -0.00035 -0.00000 -0.00035 -3.13916 D159 -3.14153 -0.00000 -0.00010 0.00001 -0.00009 3.14157 D160 0.00008 -0.00000 -0.00011 -0.00003 -0.00014 -0.00006 D161 0.00219 0.00001 0.00019 -0.00003 0.00016 0.00235 D162 3.14140 0.00000 0.00017 -0.00002 0.00015 3.14155 D163 -3.13942 0.00001 0.00021 0.00001 0.00022 -3.13920 D164 -0.00021 0.00000 0.00018 0.00002 0.00020 -0.00001 D165 -0.00490 -0.00000 0.00004 0.00001 0.00005 -0.00484 D166 3.13259 0.00001 0.00043 0.00003 0.00046 3.13305 D167 3.13907 0.00000 0.00007 0.00000 0.00007 3.13913 D168 -0.00663 0.00001 0.00045 0.00002 0.00047 -0.00616 D169 -3.13868 -0.00001 -0.00050 0.00007 -0.00043 -3.13911 D170 0.00653 -0.00001 -0.00045 0.00006 -0.00039 0.00615 D171 0.00234 0.00001 0.00002 0.00009 0.00011 0.00245 D172 -3.13563 0.00000 0.00007 0.00008 0.00015 -3.13548 D173 -3.13974 0.00001 0.00056 -0.00009 0.00046 -3.13928 D174 0.00584 0.00000 0.00020 0.00004 0.00023 0.00608 D175 0.00242 -0.00000 0.00004 -0.00011 -0.00007 0.00235 D176 -3.13518 -0.00001 -0.00032 0.00002 -0.00030 -3.13548 D177 -0.00478 -0.00000 -0.00004 -0.00001 -0.00004 -0.00483 D178 3.13919 -0.00000 -0.00001 -0.00005 -0.00005 3.13914 D179 3.13317 -0.00000 -0.00009 0.00001 -0.00008 3.13309 D180 -0.00604 -0.00000 -0.00006 -0.00003 -0.00009 -0.00613 D181 0.00242 -0.00000 0.00000 -0.00006 -0.00006 0.00236 D182 -3.13923 0.00000 0.00003 -0.00001 0.00002 -3.13921 D183 -3.14156 -0.00000 -0.00003 -0.00002 -0.00005 3.14157 D184 -0.00003 0.00000 -0.00000 0.00003 0.00003 0.00000 D185 0.00231 0.00000 0.00005 0.00004 0.00009 0.00240 D186 3.14143 0.00001 0.00013 0.00003 0.00016 3.14158 D187 -3.13923 0.00000 0.00003 -0.00001 0.00002 -3.13921 D188 -0.00011 0.00000 0.00010 -0.00002 0.00008 -0.00003 D189 -0.00477 -0.00000 -0.00007 0.00004 -0.00003 -0.00480 D190 3.13282 0.00001 0.00029 -0.00008 0.00020 3.13302 D191 3.13929 -0.00000 -0.00015 0.00006 -0.00009 3.13919 D192 -0.00631 0.00000 0.00021 -0.00007 0.00014 -0.00617 Item Value Threshold Converged? Maximum Force 0.000121 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.018396 0.001800 NO RMS Displacement 0.004085 0.001200 NO Predicted change in Energy=-7.067273D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C42H30 Framework group C1[X(C42H30)] Deg. of freedom 210 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.181186 1.400922 0.000095 2 6 0 1.122658 0.857367 0.000129 3 6 0 1.303823 -0.543572 0.000083 4 6 0 0.181175 -1.400932 0.000112 5 6 0 -1.122673 -0.857378 0.000135 6 6 0 -1.303837 0.543557 0.000066 7 6 0 -2.688894 1.121002 0.000032 8 6 0 -3.526139 0.978478 -1.115958 9 6 0 -4.812609 1.517294 -1.118118 10 6 0 -5.287721 2.204489 -0.000047 11 6 0 -4.465200 2.350713 1.118045 12 6 0 -3.176994 1.816059 1.115992 13 1 0 -2.539495 1.940469 1.986707 14 1 0 -4.825005 2.884030 1.994206 15 1 0 -6.290863 2.622722 -0.000072 16 1 0 -5.444652 1.397500 -1.994311 17 1 0 -3.165750 0.438016 -1.986613 18 6 0 -2.315300 -1.768124 0.000207 19 6 0 -2.610435 -2.564640 -1.115656 20 6 0 -3.720302 -3.409342 -1.117689 21 6 0 -4.553032 -3.476972 0.000366 22 6 0 -4.268406 -2.691394 1.118366 23 6 0 -3.161305 -1.843067 1.116160 24 1 0 -2.950326 -1.228496 1.986684 25 1 0 -4.910212 -2.736161 1.994508 26 1 0 -5.416815 -4.136586 0.000421 27 1 0 -3.932570 -4.016762 -1.993776 28 1 0 -1.962103 -2.522952 -1.986254 29 6 0 0.373643 -2.889148 -0.000054 30 6 0 0.015673 -3.659508 1.115783 31 6 0 0.196706 -5.042454 1.117692 32 6 0 0.734642 -5.681548 -0.000457 33 6 0 1.092360 -4.926345 -1.118392 34 6 0 0.915773 -3.542818 -1.116083 35 1 0 1.203767 -2.960380 -1.986625 36 1 0 1.512192 -5.413709 -1.994612 37 1 0 0.873979 -6.759415 -0.000614 38 1 0 -0.085354 -5.620810 1.993758 39 1 0 -0.410962 -3.169684 1.986457 40 6 0 2.688882 -1.121014 -0.000029 41 6 0 3.526067 -0.978402 -1.116052 42 6 0 4.812555 -1.517172 -1.118299 43 6 0 5.287749 -2.204401 -0.000282 44 6 0 4.465288 -2.350707 1.117844 45 6 0 3.177059 -1.816107 1.115874 46 1 0 2.539611 -1.940579 1.986614 47 1 0 4.825160 -2.884039 1.993968 48 1 0 6.290907 -2.622596 -0.000374 49 1 0 5.444551 -1.397316 -1.994517 50 1 0 3.165620 -0.437892 -1.986652 51 6 0 2.315293 1.768108 0.000249 52 6 0 3.161290 1.842940 1.116214 53 6 0 4.268398 2.691258 1.118509 54 6 0 4.553038 3.476938 0.000584 55 6 0 3.720316 3.409417 -1.117485 56 6 0 2.610444 2.564723 -1.115538 57 1 0 1.962120 2.523124 -1.986147 58 1 0 3.932596 4.016920 -1.993511 59 1 0 5.416823 4.136550 0.000708 60 1 0 4.910201 2.735935 1.994657 61 1 0 2.950301 1.228284 1.986678 62 6 0 -0.373654 2.889136 -0.000112 63 6 0 -0.915811 3.542759 -1.116158 64 6 0 -1.092392 4.926285 -1.118524 65 6 0 -0.734642 5.681538 -0.000632 66 6 0 -0.196675 5.042494 1.117529 67 6 0 -0.015642 3.659547 1.115676 68 1 0 0.411016 3.169761 1.986357 69 1 0 0.085419 5.620890 1.993557 70 1 0 -0.873979 6.759405 -0.000835 71 1 0 -1.512246 5.413613 -1.994755 72 1 0 -1.203821 2.960282 -1.986668 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0970987 0.0970970 0.0532012 Standard basis: 6-31G(d) (6D, 7F) There are 690 symmetry adapted cartesian basis functions of A symmetry. There are 690 symmetry adapted basis functions of A symmetry. 690 basis functions, 1296 primitive gaussians, 690 cartesian basis functions 141 alpha electrons 141 beta electrons nuclear repulsion energy 4602.1450799740 Hartrees. NAtoms= 72 NActive= 72 NUniq= 72 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 690 RedAO= T EigKep= 1.37D-04 NBF= 690 NBsUse= 690 1.00D-06 EigRej= -1.00D+00 NBFU= 690 Initial guess from the checkpoint file: "/scratch/webmo-5066/610743/Gau-11051.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.988275 0.000031 -0.000017 -0.152686 Ang= 17.57 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1618.55040617 A.U. after 8 cycles NFock= 8 Conv=0.38D-08 -V/T= 2.0099 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000015993 0.000015570 -0.000000904 2 6 0.000022330 0.000000228 0.000008577 3 6 -0.000011780 -0.000006456 0.000012311 4 6 0.000019707 0.000012075 -0.000004594 5 6 -0.000022106 0.000000742 -0.000005531 6 6 0.000008602 -0.000014530 -0.000008700 7 6 0.000001925 -0.000007993 0.000010093 8 6 -0.000007245 0.000003250 -0.000007505 9 6 0.000004532 -0.000005810 0.000007728 10 6 -0.000006477 0.000005537 -0.000004250 11 6 0.000005756 -0.000009518 0.000000484 12 6 -0.000000330 0.000000948 -0.000001592 13 1 -0.000002440 0.000005634 0.000002177 14 1 0.000001289 -0.000000661 -0.000000551 15 1 -0.000000278 0.000000582 0.000000510 16 1 -0.000001058 0.000000417 -0.000001306 17 1 0.000000475 0.000005545 0.000002258 18 6 -0.000001282 0.000003202 0.000012182 19 6 0.000004496 -0.000000877 -0.000009374 20 6 -0.000001180 0.000009622 -0.000007275 21 6 0.000002995 -0.000001833 -0.000000706 22 6 -0.000008538 0.000004884 -0.000005133 23 6 0.000001043 -0.000004954 0.000006723 24 1 0.000002998 -0.000003396 0.000001802 25 1 0.000002204 -0.000000249 0.000002142 26 1 -0.000000279 -0.000000221 -0.000000029 27 1 -0.000000463 -0.000000193 0.000001144 28 1 0.000001409 0.000001289 0.000001439 29 6 -0.000014964 0.000002399 -0.000010699 30 6 -0.000004832 -0.000006142 -0.000010821 31 6 0.000005534 0.000000150 0.000004116 32 6 -0.000006400 -0.000001256 -0.000000374 33 6 0.000000276 -0.000005216 0.000002043 34 6 0.000009288 0.000004994 0.000008779 35 1 0.000003354 0.000004779 -0.000004290 36 1 0.000001078 -0.000000619 -0.000001169 37 1 0.000000009 0.000000246 -0.000000361 38 1 0.000000638 0.000000554 -0.000000621 39 1 0.000003571 -0.000006629 0.000009117 40 6 -0.000006060 -0.000010847 -0.000008758 41 6 0.000007933 0.000003506 0.000007053 42 6 -0.000004883 -0.000006823 -0.000004941 43 6 0.000007230 0.000006389 0.000002432 44 6 -0.000006567 -0.000008356 0.000000981 45 6 0.000000227 0.000001520 0.000002190 46 1 0.000003338 0.000003452 -0.000004371 47 1 -0.000000922 -0.000000215 0.000000651 48 1 0.000000106 0.000000471 -0.000000681 49 1 0.000000883 0.000000765 0.000001348 50 1 0.000000937 0.000005074 -0.000003169 51 6 0.000003764 -0.000003000 -0.000013378 52 6 -0.000003359 -0.000007558 -0.000002982 53 6 0.000009524 0.000005514 0.000003547 54 6 -0.000003318 -0.000001117 0.000000811 55 6 0.000002267 0.000010053 0.000004778 56 6 -0.000003998 0.000004203 0.000007958 57 1 -0.000001112 0.000000547 -0.000001775 58 1 0.000000676 -0.000000239 -0.000001191 59 1 0.000000433 -0.000000235 0.000000247 60 1 -0.000002319 -0.000000906 -0.000002095 61 1 -0.000004362 -0.000002766 -0.000001157 62 6 0.000014655 0.000005723 0.000008713 63 6 -0.000008522 0.000002386 -0.000009261 64 6 -0.000001309 -0.000005639 -0.000000989 65 6 0.000006113 -0.000001455 0.000000486 66 6 -0.000005100 -0.000000008 -0.000002814 67 6 0.000004454 -0.000004195 0.000010365 68 1 -0.000004557 -0.000009188 -0.000006091 69 1 -0.000000239 0.000000548 0.000000213 70 1 0.000000029 0.000000338 0.000000384 71 1 -0.000001029 -0.000000085 0.000001382 72 1 -0.000002781 0.000006046 0.000002273 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022330 RMS 0.000005942 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000019495 RMS 0.000004938 Search for a local minimum. Step number 53 out of a maximum of 406 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 19 20 21 22 23 24 25 26 27 29 30 31 32 33 28 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 DE= 1.54D-06 DEPred=-7.07D-07 R=-2.18D+00 Trust test=-2.18D+00 RLast= 1.03D-02 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 1 -1 1 -1 1 -1 -1 1 1 -1 -1 1 -1 1 -1 1 0 ITU= 1 -1 1 -1 -1 1 1 -1 -1 1 0 1 0 1 -1 1 -1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00006 0.00210 0.00238 0.00474 0.00697 Eigenvalues --- 0.00817 0.01055 0.01482 0.01959 0.02140 Eigenvalues --- 0.02236 0.02324 0.02393 0.02519 0.02590 Eigenvalues --- 0.02608 0.02662 0.02669 0.02725 0.02732 Eigenvalues --- 0.02750 0.02759 0.02770 0.02779 0.02785 Eigenvalues --- 0.02795 0.02797 0.02802 0.02810 0.02813 Eigenvalues --- 0.02816 0.02820 0.02825 0.02827 0.02833 Eigenvalues --- 0.02837 0.02841 0.02849 0.02853 0.02855 Eigenvalues --- 0.02857 0.02861 0.02863 0.02865 0.02865 Eigenvalues --- 0.02868 0.02868 0.02869 0.02871 0.02873 Eigenvalues --- 0.02875 0.02877 0.02878 0.02882 0.02885 Eigenvalues --- 0.02886 0.02889 0.02892 0.02896 0.02919 Eigenvalues --- 0.02935 0.02944 0.02996 0.03030 0.03064 Eigenvalues --- 0.03231 0.03326 0.04386 0.05817 0.13723 Eigenvalues --- 0.14186 0.15101 0.15465 0.15616 0.15864 Eigenvalues --- 0.15918 0.15940 0.15956 0.15978 0.15990 Eigenvalues --- 0.15991 0.15997 0.15998 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16001 Eigenvalues --- 0.16003 0.16006 0.16008 0.16017 0.16027 Eigenvalues --- 0.16052 0.16099 0.16199 0.16276 0.18493 Eigenvalues --- 0.19168 0.20106 0.20894 0.21522 0.21769 Eigenvalues --- 0.21862 0.21962 0.21983 0.21993 0.22001 Eigenvalues --- 0.22002 0.22015 0.22074 0.22146 0.22318 Eigenvalues --- 0.22469 0.22942 0.23450 0.23495 0.23596 Eigenvalues --- 0.23779 0.24626 0.24646 0.25004 0.25093 Eigenvalues --- 0.25552 0.26121 0.26962 0.30506 0.32180 Eigenvalues --- 0.33098 0.33138 0.33160 0.33173 0.33185 Eigenvalues --- 0.33214 0.33225 0.33243 0.33254 0.33260 Eigenvalues --- 0.33262 0.33263 0.33270 0.33275 0.33277 Eigenvalues --- 0.33283 0.33284 0.33287 0.33294 0.33308 Eigenvalues --- 0.33329 0.33338 0.33352 0.33412 0.33538 Eigenvalues --- 0.33603 0.33733 0.34504 0.34888 0.36773 Eigenvalues --- 0.37688 0.42375 0.44691 0.46545 0.47306 Eigenvalues --- 0.49490 0.49513 0.49762 0.49886 0.50042 Eigenvalues --- 0.50199 0.50208 0.50256 0.50374 0.50589 Eigenvalues --- 0.50837 0.51012 0.51849 0.52175 0.52808 Eigenvalues --- 0.53365 0.53877 0.54282 0.54569 0.55020 Eigenvalues --- 0.55292 0.55418 0.55676 0.55797 0.55924 Eigenvalues --- 0.56136 0.56218 0.56274 0.56329 0.56452 Eigenvalues --- 0.56523 0.56619 0.56689 0.56724 0.56751 Eigenvalues --- 0.56835 0.56908 0.56942 0.57199 0.57281 Eigenvalues --- 0.57331 0.57560 0.58142 0.59871 1.04432 Eigenvalue 1 is 6.23D-05 Eigenvector: D42 D10 D41 D48 D12 1 -0.33090 0.25832 -0.25511 0.23958 0.22867 D30 D47 D40 D32 D9 1 0.21830 0.20605 -0.20211 0.19241 0.18390 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 53 52 51 50 49 48 47 46 45 44 RFO step: Lambda=-2.42898865D-06. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 10 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations DidBck=T Rises=T RFO-DIIS coefs: -2.00000 -0.08104 -0.37040 2.96994 0.48149 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.03140447 RMS(Int)= 0.00014070 Iteration 2 RMS(Cart)= 0.00028042 RMS(Int)= 0.00000696 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000696 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66944 0.00000 -0.00005 -0.00138 -0.00143 2.66801 R2 2.66941 0.00000 0.00018 -0.00222 -0.00205 2.66736 R3 2.83574 -0.00000 -0.00016 0.00063 0.00047 2.83621 R4 2.66944 -0.00001 -0.00005 0.00099 0.00093 2.67037 R5 2.83574 -0.00000 0.00012 -0.00038 -0.00027 2.83547 R6 2.66940 0.00001 0.00002 -0.00003 -0.00001 2.66939 R7 2.83574 -0.00001 0.00017 0.00053 0.00070 2.83644 R8 2.66945 -0.00000 0.00008 0.00148 0.00157 2.67101 R9 2.83574 -0.00000 -0.00009 0.00019 0.00010 2.83584 R10 2.66943 -0.00001 0.00010 0.00042 0.00052 2.66994 R11 2.83573 0.00000 0.00009 0.00003 0.00012 2.83585 R12 2.83574 -0.00001 0.00020 0.00110 0.00130 2.83704 R13 2.65015 0.00000 0.00006 -0.00195 -0.00189 2.64826 R14 2.65014 -0.00000 0.00018 -0.00143 -0.00125 2.64889 R15 2.63570 -0.00000 -0.00003 -0.00022 -0.00025 2.63545 R16 2.05278 0.00001 -0.00012 0.00011 -0.00001 2.05277 R17 2.63754 0.00000 -0.00005 -0.00021 -0.00026 2.63728 R18 2.05411 0.00000 0.00002 0.00011 0.00013 2.05424 R19 2.63754 0.00000 -0.00004 0.00021 0.00016 2.63770 R20 2.05382 -0.00000 0.00002 0.00011 0.00013 2.05395 R21 2.63570 0.00000 0.00007 0.00012 0.00019 2.63588 R22 2.05411 0.00000 0.00001 0.00004 0.00005 2.05416 R23 2.05279 -0.00000 -0.00002 0.00082 0.00080 2.05359 R24 2.65013 0.00001 0.00003 0.00010 0.00014 2.65027 R25 2.65013 0.00000 0.00006 -0.00082 -0.00075 2.64937 R26 2.63570 -0.00000 0.00001 -0.00014 -0.00013 2.63557 R27 2.05278 0.00000 0.00000 0.00069 0.00069 2.05347 R28 2.63755 0.00000 0.00001 -0.00041 -0.00041 2.63714 R29 2.05411 -0.00000 0.00002 0.00007 0.00009 2.05420 R30 2.63755 0.00000 -0.00002 -0.00048 -0.00050 2.63705 R31 2.05382 -0.00000 0.00001 0.00016 0.00017 2.05400 R32 2.63570 0.00000 -0.00000 -0.00004 -0.00004 2.63566 R33 2.05411 -0.00000 0.00003 0.00012 0.00014 2.05425 R34 2.05279 0.00000 -0.00005 -0.00067 -0.00073 2.05206 R35 2.65013 0.00001 0.00006 -0.00032 -0.00026 2.64987 R36 2.65014 0.00001 0.00007 0.00076 0.00082 2.65097 R37 2.63569 0.00000 0.00001 -0.00035 -0.00034 2.63535 R38 2.05278 0.00000 -0.00003 -0.00032 -0.00035 2.05243 R39 2.63755 -0.00001 -0.00007 -0.00012 -0.00019 2.63737 R40 2.05411 -0.00000 0.00001 -0.00011 -0.00009 2.05402 R41 2.63755 -0.00000 -0.00003 -0.00029 -0.00032 2.63723 R42 2.05382 -0.00000 0.00002 0.00009 0.00011 2.05393 R43 2.63570 -0.00000 0.00004 -0.00025 -0.00021 2.63549 R44 2.05411 -0.00000 0.00001 -0.00004 -0.00003 2.05409 R45 2.05278 0.00000 -0.00005 -0.00022 -0.00027 2.05251 R46 2.65015 0.00000 0.00002 -0.00091 -0.00089 2.64926 R47 2.65014 -0.00000 0.00016 -0.00089 -0.00072 2.64942 R48 2.63570 -0.00000 -0.00003 -0.00037 -0.00040 2.63530 R49 2.05278 0.00001 -0.00010 -0.00043 -0.00052 2.05226 R50 2.63754 0.00000 -0.00005 -0.00015 -0.00020 2.63734 R51 2.05411 0.00000 0.00002 0.00006 0.00008 2.05419 R52 2.63754 0.00000 -0.00006 0.00013 0.00008 2.63762 R53 2.05382 -0.00000 0.00002 0.00011 0.00012 2.05395 R54 2.63570 0.00000 0.00008 -0.00015 -0.00007 2.63563 R55 2.05411 0.00000 0.00001 0.00005 0.00007 2.05418 R56 2.05279 -0.00000 0.00001 0.00039 0.00041 2.05319 R57 2.65013 0.00000 0.00004 -0.00107 -0.00103 2.64910 R58 2.65013 0.00001 0.00008 -0.00006 0.00002 2.65015 R59 2.63570 0.00000 0.00001 0.00033 0.00034 2.63604 R60 2.05279 -0.00000 -0.00006 -0.00012 -0.00018 2.05261 R61 2.63755 0.00000 -0.00004 -0.00055 -0.00058 2.63697 R62 2.05411 -0.00000 0.00002 0.00003 0.00006 2.05417 R63 2.63755 0.00000 0.00001 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0.00130 0.00738 D151 0.00243 0.00000 -0.00007 -0.00075 -0.00083 0.00161 D152 -3.13548 0.00000 0.00037 -0.00161 -0.00125 -3.13672 D153 -0.00490 0.00000 -0.00004 -0.00010 -0.00014 -0.00504 D154 3.13918 -0.00000 -0.00004 0.00023 0.00020 3.13937 D155 3.13296 0.00000 -0.00003 -0.00782 -0.00785 3.12511 D156 -0.00615 -0.00000 -0.00003 -0.00748 -0.00751 -0.01366 D157 0.00247 -0.00000 -0.00000 0.00085 0.00084 0.00331 D158 -3.13916 -0.00000 0.00012 -0.00230 -0.00218 -3.14134 D159 3.14157 0.00000 -0.00001 0.00051 0.00051 -3.14111 D160 -0.00006 0.00000 0.00012 -0.00263 -0.00252 -0.00258 D161 0.00235 0.00000 0.00001 -0.00155 -0.00154 0.00081 D162 3.14155 -0.00000 -0.00003 -0.00179 -0.00182 3.13973 D163 -3.13920 0.00000 -0.00012 0.00160 0.00148 -3.13772 D164 -0.00001 -0.00000 -0.00016 0.00136 0.00120 0.00119 D165 -0.00484 -0.00000 0.00003 0.00152 0.00155 -0.00330 D166 3.13305 0.00000 -0.00042 0.00239 0.00197 3.13502 D167 3.13913 -0.00000 0.00007 0.00176 0.00183 3.14097 D168 -0.00616 0.00000 -0.00038 0.00263 0.00226 -0.00390 D169 -3.13911 -0.00001 0.00010 -0.00843 -0.00834 3.13574 D170 0.00615 -0.00001 0.00012 -0.01071 -0.01060 -0.00446 D171 0.00245 -0.00000 -0.00026 -0.00112 -0.00137 0.00108 D172 -3.13548 -0.00000 -0.00024 -0.00340 -0.00363 -3.13912 D173 -3.13928 0.00001 -0.00001 0.00828 0.00827 -3.13101 D174 0.00608 0.00000 -0.00021 0.00584 0.00562 0.01170 D175 0.00235 0.00000 0.00035 0.00097 0.00131 0.00366 D176 -3.13548 -0.00000 0.00015 -0.00148 -0.00133 -3.13681 D177 -0.00483 -0.00000 -0.00003 0.00051 0.00048 -0.00435 D178 3.13914 -0.00000 0.00017 0.00265 0.00281 -3.14123 D179 3.13309 0.00000 -0.00005 0.00281 0.00275 3.13584 D180 -0.00613 0.00000 0.00015 0.00494 0.00509 -0.00104 D181 0.00236 0.00000 0.00023 0.00027 0.00050 0.00286 D182 -3.13921 0.00000 0.00005 0.00034 0.00039 -3.13882 D183 3.14157 0.00000 0.00003 -0.00188 -0.00185 3.13972 D184 0.00000 0.00000 -0.00015 -0.00181 -0.00196 -0.00196 D185 0.00240 -0.00000 -0.00014 -0.00042 -0.00056 0.00184 D186 3.14158 0.00000 -0.00019 -0.00172 -0.00191 3.13968 D187 -3.13921 -0.00000 0.00004 -0.00049 -0.00045 -3.13966 D188 -0.00003 0.00000 -0.00001 -0.00179 -0.00180 -0.00183 D189 -0.00480 -0.00000 -0.00015 -0.00021 -0.00036 -0.00516 D190 3.13302 0.00001 0.00005 0.00225 0.00229 3.13531 D191 3.13919 -0.00000 -0.00010 0.00108 0.00098 3.14017 D192 -0.00617 0.00000 0.00010 0.00354 0.00364 -0.00254 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.148455 0.001800 NO RMS Displacement 0.031423 0.001200 NO Predicted change in Energy=-9.924816D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C42H30 Framework group C1[X(C42H30)] Deg. of freedom 210 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.687407 1.228450 0.001489 2 6 0 0.724351 1.215153 -0.007996 3 6 0 1.417727 -0.016135 -0.007494 4 6 0 0.697755 -1.231423 0.002780 5 6 0 -0.715618 -1.217784 0.003818 6 6 0 -1.407190 0.014259 0.000603 7 6 0 -2.908381 0.030867 0.006988 8 6 0 -3.635779 -0.397433 -1.111658 9 6 0 -5.030283 -0.380006 -1.107245 10 6 0 -5.722060 0.060425 0.021973 11 6 0 -5.008878 0.485474 1.144024 12 6 0 -3.614128 0.471418 1.135124 13 1 0 -3.065665 0.811781 2.009360 14 1 0 -5.538589 0.832469 2.027544 15 1 0 -6.808888 0.071936 0.027624 16 1 0 -5.576454 -0.712787 -1.986247 17 1 0 -3.100867 -0.748709 -1.989428 18 6 0 -1.483683 -2.506859 -0.015340 19 6 0 -1.435735 -3.353350 -1.132504 20 6 0 -2.158596 -4.545826 -1.157343 21 6 0 -2.940786 -4.915302 -0.062297 22 6 0 -2.993051 -4.083961 1.057286 23 6 0 -2.273410 -2.889407 1.078077 24 1 0 -2.328126 -2.241551 1.947833 25 1 0 -3.597053 -4.364284 1.916534 26 1 0 -3.503648 -5.844964 -0.080407 27 1 0 -2.109813 -5.187152 -2.033680 28 1 0 -0.823365 -3.075491 -1.986087 29 6 0 1.433077 -2.539563 0.010583 30 6 0 1.391131 -3.378344 1.133523 31 6 0 2.079910 -4.590859 1.147867 32 6 0 2.818965 -4.991686 0.033895 33 6 0 2.865605 -4.168530 -1.092089 34 6 0 2.181727 -2.953107 -1.101369 35 1 0 2.229686 -2.316126 -1.979809 36 1 0 3.438940 -4.469494 -1.965143 37 1 0 3.354158 -5.937633 0.043132 38 1 0 2.035547 -5.223906 2.030319 39 1 0 0.813083 -3.078340 2.002703 40 6 0 2.918595 -0.030725 0.003569 41 6 0 3.649747 0.422004 -1.103615 42 6 0 5.044159 0.405062 -1.095346 43 6 0 5.733250 -0.057645 0.026623 44 6 0 5.016933 -0.504996 1.137899 45 6 0 3.622331 -0.492884 1.124642 46 1 0 3.072806 -0.852186 1.990329 47 1 0 5.544043 -0.867549 2.016723 48 1 0 6.820060 -0.068812 0.035346 49 1 0 5.592212 0.755176 -1.966374 50 1 0 3.118253 0.792128 -1.975360 51 6 0 1.483690 2.509213 -0.022578 52 6 0 2.254559 2.898286 1.081753 53 6 0 2.962232 4.100353 1.073094 54 6 0 2.915746 4.933264 -0.045524 55 6 0 2.153500 4.556612 -1.152557 56 6 0 1.443105 3.356685 -1.139208 57 1 0 0.847123 3.073552 -2.002629 58 1 0 2.109760 5.199700 -2.027841 59 1 0 3.466879 5.870105 -0.053725 60 1 0 3.552649 4.385216 1.940199 61 1 0 2.307254 2.247187 1.949572 62 6 0 -1.427363 2.534200 0.008813 63 6 0 -2.167783 2.948490 -1.107824 64 6 0 -2.860811 4.158864 -1.097614 65 6 0 -2.829930 4.975588 0.033414 66 6 0 -2.098050 4.573694 1.151806 67 6 0 -1.401349 3.365674 1.137139 68 1 0 -0.829446 3.063164 2.009661 69 1 0 -2.065425 5.202701 2.037697 70 1 0 -3.371673 5.917777 0.043501 71 1 0 -3.428806 4.460592 -1.973910 72 1 0 -2.201570 2.316247 -1.990530 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0973005 0.0968978 0.0532034 Standard basis: 6-31G(d) (6D, 7F) There are 690 symmetry adapted cartesian basis functions of A symmetry. There are 690 symmetry adapted basis functions of A symmetry. 690 basis functions, 1296 primitive gaussians, 690 cartesian basis functions 141 alpha electrons 141 beta electrons nuclear repulsion energy 4602.2751021896 Hartrees. NAtoms= 72 NActive= 72 NUniq= 72 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 690 RedAO= T EigKep= 1.37D-04 NBF= 690 NBsUse= 690 1.00D-06 EigRej= -1.00D+00 NBFU= 690 Initial guess from the checkpoint file: "/scratch/webmo-5066/610743/Gau-11051.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.981565 -0.000270 0.000452 -0.191128 Ang= -22.04 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1618.55030405 A.U. after 11 cycles NFock= 11 Conv=0.61D-08 -V/T= 2.0099 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000620387 0.000757590 -0.000574433 2 6 0.000134844 0.000729218 -0.000203389 3 6 -0.000517945 -0.001342391 0.000329092 4 6 0.000588550 0.000323775 -0.000554452 5 6 -0.000394800 0.001477686 0.000290714 6 6 0.000934090 -0.001133899 -0.000272534 7 6 -0.000018899 -0.000205805 0.000990585 8 6 -0.000037055 0.000580119 -0.000032463 9 6 0.000091706 0.000001973 -0.000041302 10 6 -0.000053906 -0.000125337 -0.000204343 11 6 0.000037197 0.000058780 -0.000084234 12 6 -0.000741351 -0.000388071 -0.000440311 13 1 0.000140515 0.000274974 -0.000065071 14 1 0.000115254 -0.000053890 0.000057003 15 1 -0.000065620 0.000003573 0.000036867 16 1 0.000041717 -0.000021714 0.000091560 17 1 0.000072542 0.000121753 -0.000226002 18 6 -0.000335192 -0.000157948 0.000396907 19 6 0.000096619 0.000320937 0.000295090 20 6 -0.000046225 0.000211954 -0.000144942 21 6 0.000347481 -0.000120926 0.000094527 22 6 -0.000022785 -0.000168137 -0.000024151 23 6 0.000328944 -0.000274758 -0.000096206 24 1 0.000024936 -0.000197283 0.000114177 25 1 -0.000152730 0.000033726 -0.000005141 26 1 -0.000036198 0.000012778 0.000034730 27 1 -0.000081932 0.000033129 0.000040749 28 1 -0.000000721 -0.000258261 -0.000202089 29 6 0.000154408 0.000200146 0.000434448 30 6 0.000023836 -0.000250665 0.000006839 31 6 0.000236736 0.000119103 -0.000070986 32 6 0.000149624 -0.000070476 0.000066388 33 6 -0.000087530 -0.000058240 0.000104034 34 6 -0.000197043 -0.000033514 -0.000146921 35 1 -0.000346555 -0.000022395 -0.000022994 36 1 0.000059790 0.000011133 -0.000065865 37 1 -0.000035178 -0.000015027 -0.000014574 38 1 0.000036342 -0.000013322 0.000037137 39 1 -0.000269909 -0.000048612 -0.000219596 40 6 -0.000113217 0.000087750 -0.000674419 41 6 0.000242880 0.000254677 -0.000143284 42 6 -0.000044111 0.000073089 0.000085260 43 6 0.000002313 -0.000069557 0.000192196 44 6 -0.000078572 0.000136470 0.000117857 45 6 0.000611048 -0.000374274 0.000364796 46 1 -0.000144323 0.000219164 -0.000143686 47 1 -0.000061924 -0.000027913 -0.000055044 48 1 0.000039375 0.000013565 -0.000038747 49 1 -0.000088961 -0.000051798 -0.000032346 50 1 0.000009194 0.000279312 0.000040659 51 6 0.000330645 -0.000335012 0.000418111 52 6 -0.000165872 -0.000269202 0.000726080 53 6 0.000088689 -0.000009060 -0.000038104 54 6 -0.000350014 0.000027534 -0.000245109 55 6 -0.000216449 -0.000133084 0.000303939 56 6 0.000194342 0.000432145 -0.000574330 57 1 0.000004805 -0.000253500 0.000137302 58 1 0.000168730 0.000065492 -0.000068525 59 1 0.000106607 0.000037146 0.000019888 60 1 0.000171583 -0.000058039 -0.000036584 61 1 -0.000215458 -0.000198883 -0.000188782 62 6 0.000123324 0.000136289 -0.000195978 63 6 -0.000032708 0.000143210 0.000055394 64 6 0.000210184 0.000048207 -0.000062025 65 6 -0.000221149 -0.000189273 -0.000003977 66 6 -0.000266868 0.000134143 0.000065336 67 6 -0.000187423 -0.000311954 0.000111873 68 1 0.000149798 0.000010859 0.000172268 69 1 0.000001620 -0.000031324 -0.000063629 70 1 0.000029823 0.000007258 -0.000000524 71 1 -0.000085846 0.000035367 0.000082190 72 1 0.000234766 -0.000140480 -0.000036903 ------------------------------------------------------------------- Cartesian Forces: Max 0.001477686 RMS 0.000291066 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001201634 RMS 0.000192866 Search for a local minimum. Step number 54 out of a maximum of 406 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 19 20 21 22 23 24 25 26 27 29 30 31 32 33 28 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 DE= 1.02D-04 DEPred=-9.92D-07 R=-1.03D+02 Trust test=-1.03D+02 RLast= 1.04D-01 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 1 -1 1 -1 1 -1 -1 1 1 -1 -1 1 -1 1 -1 1 ITU= 0 1 -1 1 -1 -1 1 1 -1 -1 1 0 1 0 1 -1 1 -1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00025 0.00249 0.00424 0.00620 0.00692 Eigenvalues --- 0.00779 0.01005 0.01021 0.01700 0.01868 Eigenvalues --- 0.02274 0.02355 0.02399 0.02459 0.02590 Eigenvalues --- 0.02618 0.02660 0.02685 0.02729 0.02736 Eigenvalues --- 0.02741 0.02752 0.02770 0.02778 0.02782 Eigenvalues --- 0.02787 0.02796 0.02800 0.02804 0.02815 Eigenvalues --- 0.02818 0.02819 0.02823 0.02826 0.02835 Eigenvalues --- 0.02836 0.02841 0.02843 0.02851 0.02854 Eigenvalues --- 0.02857 0.02861 0.02862 0.02863 0.02865 Eigenvalues --- 0.02867 0.02868 0.02869 0.02872 0.02872 Eigenvalues --- 0.02875 0.02878 0.02879 0.02883 0.02885 Eigenvalues --- 0.02887 0.02889 0.02892 0.02903 0.02914 Eigenvalues --- 0.02919 0.02956 0.02968 0.03026 0.03044 Eigenvalues --- 0.03118 0.03223 0.03422 0.04330 0.13648 Eigenvalues --- 0.14283 0.14954 0.15450 0.15620 0.15788 Eigenvalues --- 0.15877 0.15932 0.15955 0.15980 0.15988 Eigenvalues --- 0.15994 0.15998 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16002 Eigenvalues --- 0.16003 0.16005 0.16008 0.16017 0.16029 Eigenvalues --- 0.16062 0.16094 0.16176 0.16211 0.17340 Eigenvalues --- 0.18376 0.19984 0.20573 0.21435 0.21550 Eigenvalues --- 0.21719 0.21912 0.21984 0.21992 0.22000 Eigenvalues --- 0.22002 0.22017 0.22030 0.22047 0.22302 Eigenvalues --- 0.22361 0.22836 0.23330 0.23478 0.23504 Eigenvalues --- 0.23656 0.23917 0.24626 0.24783 0.25005 Eigenvalues --- 0.25264 0.25919 0.26605 0.28198 0.31968 Eigenvalues --- 0.33092 0.33130 0.33139 0.33161 0.33177 Eigenvalues --- 0.33212 0.33218 0.33243 0.33251 0.33259 Eigenvalues --- 0.33263 0.33264 0.33269 0.33274 0.33277 Eigenvalues --- 0.33279 0.33286 0.33287 0.33296 0.33322 Eigenvalues --- 0.33328 0.33337 0.33342 0.33473 0.33508 Eigenvalues --- 0.33565 0.33716 0.34217 0.34698 0.36735 Eigenvalues --- 0.37382 0.42028 0.43275 0.44790 0.46823 Eigenvalues --- 0.49348 0.49582 0.49779 0.49873 0.49966 Eigenvalues --- 0.50181 0.50204 0.50214 0.50307 0.50373 Eigenvalues --- 0.50702 0.50782 0.51524 0.51856 0.52210 Eigenvalues --- 0.52916 0.53321 0.53930 0.54253 0.54967 Eigenvalues --- 0.55332 0.55422 0.55542 0.55677 0.55890 Eigenvalues --- 0.56183 0.56222 0.56263 0.56311 0.56410 Eigenvalues --- 0.56523 0.56609 0.56675 0.56728 0.56764 Eigenvalues --- 0.56802 0.56832 0.56914 0.57198 0.57282 Eigenvalues --- 0.57291 0.57596 0.57816 0.59732 0.64522 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 54 53 52 51 50 49 48 47 46 45 RFO step: Lambda=-1.91817368D-04. DIIS inversion failure, remove point 10. RFO-DIIS uses 9 points instead of 10 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.20176 0.00000 0.00000 0.00000 0.79824 En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.02477211 RMS(Int)= 0.00008780 Iteration 2 RMS(Cart)= 0.00017467 RMS(Int)= 0.00000111 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000111 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66801 0.00039 0.00114 0.00000 0.00114 2.66915 R2 2.66736 0.00065 0.00167 0.00000 0.00167 2.66903 R3 2.83621 -0.00001 -0.00039 0.00000 -0.00039 2.83582 R4 2.67037 -0.00020 -0.00074 0.00000 -0.00074 2.66962 R5 2.83547 0.00005 0.00023 0.00000 0.00023 2.83570 R6 2.66939 -0.00029 0.00004 0.00000 0.00004 2.66943 R7 2.83644 -0.00019 -0.00052 0.00000 -0.00052 2.83591 R8 2.67101 -0.00062 -0.00123 0.00000 -0.00123 2.66978 R9 2.83584 -0.00020 -0.00008 0.00000 -0.00008 2.83576 R10 2.66994 0.00029 -0.00040 0.00000 -0.00040 2.66954 R11 2.83585 -0.00010 -0.00008 0.00000 -0.00008 2.83577 R12 2.83704 -0.00010 -0.00101 0.00000 -0.00101 2.83603 R13 2.64826 0.00067 0.00149 0.00000 0.00149 2.64975 R14 2.64889 0.00049 0.00100 0.00000 0.00100 2.64989 R15 2.63545 0.00012 0.00020 0.00000 0.00020 2.63564 R16 2.05277 0.00005 0.00000 0.00000 0.00000 2.05278 R17 2.63728 0.00017 0.00021 0.00000 0.00021 2.63749 R18 2.05424 -0.00006 -0.00010 0.00000 -0.00010 2.05414 R19 2.63770 -0.00002 -0.00012 0.00000 -0.00012 2.63758 R20 2.05395 -0.00003 -0.00010 0.00000 -0.00010 2.05385 R21 2.63588 0.00003 -0.00014 0.00000 -0.00014 2.63574 R22 2.05416 -0.00002 -0.00004 0.00000 -0.00004 2.05412 R23 2.05359 -0.00028 -0.00064 0.00000 -0.00064 2.05295 R24 2.65027 0.00009 -0.00012 0.00000 -0.00012 2.65015 R25 2.64937 0.00045 0.00061 0.00000 0.00061 2.64998 R26 2.63557 0.00003 0.00010 0.00000 0.00010 2.63567 R27 2.05347 -0.00032 -0.00055 0.00000 -0.00055 2.05292 R28 2.63714 0.00022 0.00033 0.00000 0.00033 2.63747 R29 2.05420 -0.00003 -0.00007 0.00000 -0.00007 2.05413 R30 2.63705 0.00022 0.00039 0.00000 0.00039 2.63744 R31 2.05400 -0.00005 -0.00014 0.00000 -0.00014 2.05386 R32 2.63566 -0.00002 0.00003 0.00000 0.00003 2.63569 R33 2.05425 -0.00006 -0.00011 0.00000 -0.00011 2.05414 R34 2.05206 0.00014 0.00058 0.00000 0.00058 2.05263 R35 2.64987 0.00008 0.00022 0.00000 0.00022 2.65009 R36 2.65097 -0.00043 -0.00064 0.00000 -0.00064 2.65032 R37 2.63535 0.00023 0.00027 0.00000 0.00027 2.63562 R38 2.05243 0.00022 0.00028 0.00000 0.00028 2.05271 R39 2.63737 0.00007 0.00014 0.00000 0.00014 2.63750 R40 2.05402 0.00003 0.00007 0.00000 0.00007 2.05409 R41 2.63723 0.00021 0.00025 0.00000 0.00025 2.63748 R42 2.05393 -0.00004 -0.00008 0.00000 -0.00008 2.05384 R43 2.63549 0.00012 0.00016 0.00000 0.00016 2.63566 R44 2.05409 0.00000 0.00002 0.00000 0.00002 2.05411 R45 2.05251 0.00017 0.00021 0.00000 0.00021 2.05272 R46 2.64926 0.00042 0.00069 0.00000 0.00069 2.64995 R47 2.64942 0.00032 0.00057 0.00000 0.00057 2.64999 R48 2.63530 0.00016 0.00031 0.00000 0.00031 2.63561 R49 2.05226 0.00018 0.00041 0.00000 0.00041 2.05267 R50 2.63734 0.00013 0.00016 0.00000 0.00016 2.63750 R51 2.05419 -0.00004 -0.00006 0.00000 -0.00006 2.05413 R52 2.63762 0.00002 -0.00006 0.00000 -0.00006 2.63756 R53 2.05395 -0.00003 -0.00010 0.00000 -0.00010 2.05385 R54 2.63563 0.00011 0.00006 0.00000 0.00006 2.63569 R55 2.05418 -0.00003 -0.00005 0.00000 -0.00005 2.05412 R56 2.05319 -0.00018 -0.00032 0.00000 -0.00032 2.05287 R57 2.64910 0.00057 0.00082 0.00000 0.00082 2.64992 R58 2.65015 -0.00000 -0.00001 0.00000 -0.00001 2.65014 R59 2.63604 -0.00015 -0.00027 0.00000 -0.00027 2.63578 R60 2.05261 0.00002 0.00014 0.00000 0.00014 2.05275 R61 2.63697 0.00025 0.00045 0.00000 0.00045 2.63742 R62 2.05417 -0.00003 -0.00004 0.00000 -0.00004 2.05412 R63 2.63778 0.00001 -0.00017 0.00000 -0.00017 2.63761 R64 2.05406 -0.00007 -0.00019 0.00000 -0.00019 2.05387 R65 2.63525 0.00014 0.00035 0.00000 0.00035 2.63560 R66 2.05416 -0.00003 -0.00004 0.00000 -0.00004 2.05412 R67 2.05351 -0.00026 -0.00058 0.00000 -0.00058 2.05293 R68 2.65016 -0.00015 -0.00000 0.00000 -0.00000 2.65016 R69 2.64909 0.00035 0.00084 0.00000 0.00084 2.64992 R70 2.63574 0.00006 -0.00004 0.00000 -0.00004 2.63571 R71 2.05280 0.00005 -0.00002 0.00000 -0.00002 2.05279 R72 2.63698 0.00029 0.00045 0.00000 0.00045 2.63743 R73 2.05412 -0.00000 -0.00000 0.00000 -0.00000 2.05411 R74 2.63748 0.00003 0.00005 0.00000 0.00005 2.63753 R75 2.05390 -0.00003 -0.00007 0.00000 -0.00007 2.05384 R76 2.63542 0.00022 0.00022 0.00000 0.00022 2.63564 R77 2.05409 0.00001 0.00002 0.00000 0.00002 2.05411 R78 2.05266 0.00014 0.00009 0.00000 0.00009 2.05276 A1 2.09647 -0.00022 -0.00166 0.00000 -0.00166 2.09481 A2 2.09580 -0.00038 -0.00112 0.00000 -0.00112 2.09468 A3 2.09091 0.00060 0.00279 0.00000 0.00279 2.09369 A4 2.09307 0.00009 0.00105 0.00000 0.00105 2.09412 A5 2.09206 0.00010 0.00185 0.00000 0.00185 2.09391 A6 2.09805 -0.00019 -0.00290 0.00000 -0.00290 2.09515 A7 2.09388 0.00005 0.00043 0.00000 0.00043 2.09431 A8 2.09337 0.00048 0.00080 0.00000 0.00081 2.09418 A9 2.09582 -0.00052 -0.00114 0.00000 -0.00113 2.09469 A10 2.09597 0.00015 -0.00126 0.00000 -0.00127 2.09471 A11 2.09468 -0.00022 -0.00021 0.00000 -0.00020 2.09448 A12 2.09253 0.00007 0.00147 0.00000 0.00147 2.09400 A13 2.09194 0.00026 0.00195 0.00000 0.00195 2.09389 A14 2.09843 -0.00120 -0.00320 0.00000 -0.00320 2.09524 A15 2.09267 0.00095 0.00137 0.00000 0.00138 2.09405 A16 2.09498 -0.00032 -0.00045 0.00000 -0.00045 2.09453 A17 2.09484 -0.00050 -0.00036 0.00000 -0.00036 2.09448 A18 2.09333 0.00082 0.00084 0.00000 0.00084 2.09417 A19 2.10859 -0.00011 -0.00030 0.00000 -0.00030 2.10829 A20 2.10638 0.00038 0.00150 0.00000 0.00150 2.10788 A21 2.06821 -0.00027 -0.00120 0.00000 -0.00120 2.06701 A22 2.10908 -0.00008 -0.00004 0.00000 -0.00004 2.10904 A23 2.08088 0.00031 0.00188 0.00000 0.00188 2.08276 A24 2.09322 -0.00023 -0.00184 0.00000 -0.00184 2.09138 A25 2.09688 0.00017 0.00073 0.00000 0.00073 2.09761 A26 2.08979 -0.00016 -0.00093 0.00000 -0.00093 2.08886 A27 2.09651 -0.00001 0.00019 0.00000 0.00019 2.09671 A28 2.08664 -0.00004 -0.00052 0.00000 -0.00052 2.08612 A29 2.09810 0.00005 0.00040 0.00000 0.00040 2.09850 A30 2.09845 -0.00001 0.00012 0.00000 0.00012 2.09857 A31 2.09753 0.00007 0.00022 0.00000 0.00022 2.09774 A32 2.09624 0.00002 0.00041 0.00000 0.00041 2.09666 A33 2.08941 -0.00009 -0.00062 0.00000 -0.00062 2.08878 A34 2.10801 0.00014 0.00081 0.00000 0.00081 2.10882 A35 2.08494 -0.00022 -0.00135 0.00000 -0.00135 2.08359 A36 2.09021 0.00008 0.00056 0.00000 0.00056 2.09077 A37 2.10731 -0.00020 0.00069 0.00000 0.00069 2.10800 A38 2.10916 0.00027 -0.00069 0.00000 -0.00069 2.10847 A39 2.06669 -0.00007 0.00002 0.00000 0.00003 2.06671 A40 2.10893 0.00006 0.00008 0.00000 0.00008 2.10900 A41 2.08364 -0.00005 -0.00033 0.00000 -0.00033 2.08331 A42 2.09061 -0.00001 0.00025 0.00000 0.00025 2.09087 A43 2.09775 0.00002 0.00004 0.00000 0.00004 2.09779 A44 2.08925 -0.00010 -0.00049 0.00000 -0.00049 2.08876 A45 2.09618 0.00008 0.00045 0.00000 0.00045 2.09663 A46 2.08612 -0.00003 -0.00011 0.00000 -0.00011 2.08602 A47 2.09860 0.00000 0.00000 0.00000 0.00000 2.09860 A48 2.09846 0.00002 0.00011 0.00000 0.00011 2.09857 A49 2.09772 0.00001 0.00006 0.00000 0.00006 2.09778 A50 2.09595 0.00011 0.00064 0.00000 0.00064 2.09659 A51 2.08951 -0.00013 -0.00070 0.00000 -0.00070 2.08881 A52 2.10914 0.00001 -0.00009 0.00000 -0.00009 2.10905 A53 2.08318 0.00006 0.00003 0.00000 0.00003 2.08322 A54 2.09084 -0.00007 0.00007 0.00000 0.00007 2.09091 A55 2.10707 -0.00003 0.00097 0.00000 0.00097 2.10803 A56 2.11104 -0.00035 -0.00224 0.00000 -0.00224 2.10880 A57 2.06507 0.00038 0.00128 0.00000 0.00128 2.06635 A58 2.11010 -0.00019 -0.00084 0.00000 -0.00084 2.10926 A59 2.08468 -0.00018 -0.00115 0.00000 -0.00115 2.08353 A60 2.08840 0.00037 0.00199 0.00000 0.00199 2.09039 A61 2.09791 -0.00008 -0.00008 0.00000 -0.00008 2.09783 A62 2.08814 0.00008 0.00038 0.00000 0.00038 2.08852 A63 2.09713 -0.00000 -0.00029 0.00000 -0.00029 2.09683 A64 2.08552 0.00002 0.00036 0.00000 0.00036 2.08588 A65 2.09894 -0.00002 -0.00026 0.00000 -0.00026 2.09867 A66 2.09873 0.00000 -0.00010 0.00000 -0.00010 2.09863 A67 2.09789 0.00003 -0.00006 0.00000 -0.00006 2.09782 A68 2.09712 -0.00004 -0.00028 0.00000 -0.00028 2.09683 A69 2.08817 0.00001 0.00035 0.00000 0.00035 2.08853 A70 2.10985 -0.00016 -0.00064 0.00000 -0.00064 2.10921 A71 2.08490 -0.00020 -0.00129 0.00000 -0.00129 2.08360 A72 2.08843 0.00036 0.00193 0.00000 0.00193 2.09037 A73 2.10893 -0.00003 -0.00060 0.00000 -0.00060 2.10833 A74 2.10715 0.00013 0.00091 0.00000 0.00091 2.10806 A75 2.06709 -0.00010 -0.00030 0.00000 -0.00030 2.06679 A76 2.10933 -0.00007 -0.00024 0.00000 -0.00024 2.10909 A77 2.08147 0.00023 0.00141 0.00000 0.00141 2.08287 A78 2.09238 -0.00017 -0.00117 0.00000 -0.00117 2.09121 A79 2.09729 0.00009 0.00041 0.00000 0.00041 2.09770 A80 2.08917 -0.00008 -0.00043 0.00000 -0.00043 2.08874 A81 2.09673 -0.00002 0.00002 0.00000 0.00002 2.09675 A82 2.08625 -0.00002 -0.00020 0.00000 -0.00020 2.08604 A83 2.09852 0.00000 0.00007 0.00000 0.00007 2.09859 A84 2.09842 0.00001 0.00014 0.00000 0.00014 2.09856 A85 2.09765 0.00007 0.00012 0.00000 0.00012 2.09777 A86 2.09638 0.00002 0.00030 0.00000 0.00030 2.09668 A87 2.08915 -0.00009 -0.00042 0.00000 -0.00042 2.08873 A88 2.10874 0.00002 0.00023 0.00000 0.00023 2.10897 A89 2.08546 -0.00025 -0.00176 0.00000 -0.00176 2.08370 A90 2.08896 0.00023 0.00155 0.00000 0.00155 2.09051 A91 2.10598 0.00062 0.00185 0.00000 0.00185 2.10782 A92 2.11095 -0.00069 -0.00220 0.00000 -0.00220 2.10875 A93 2.06626 0.00006 0.00036 0.00000 0.00036 2.06662 A94 2.10977 -0.00013 -0.00058 0.00000 -0.00058 2.10918 A95 2.08254 0.00014 0.00054 0.00000 0.00054 2.08309 A96 2.09082 -0.00001 0.00008 0.00000 0.00008 2.09090 A97 2.09721 0.00008 0.00047 0.00000 0.00047 2.09768 A98 2.09027 -0.00022 -0.00131 0.00000 -0.00131 2.08896 A99 2.09570 0.00014 0.00084 0.00000 0.00084 2.09654 A100 2.08621 -0.00001 -0.00018 0.00000 -0.00018 2.08603 A101 2.09857 0.00001 0.00003 0.00000 0.00003 2.09859 A102 2.09841 -0.00000 0.00016 0.00000 0.00016 2.09856 A103 2.09760 0.00007 0.00016 0.00000 0.00016 2.09776 A104 2.09549 0.00015 0.00100 0.00000 0.00100 2.09649 A105 2.09009 -0.00022 -0.00116 0.00000 -0.00116 2.08893 A106 2.10931 -0.00007 -0.00022 0.00000 -0.00022 2.10909 A107 2.08411 -0.00008 -0.00071 0.00000 -0.00071 2.08341 A108 2.08976 0.00015 0.00093 0.00000 0.00093 2.09069 A109 2.10997 -0.00008 -0.00142 0.00000 -0.00142 2.10855 A110 2.10692 -0.00005 0.00112 0.00000 0.00112 2.10803 A111 2.06628 0.00014 0.00032 0.00000 0.00032 2.06660 A112 2.10931 -0.00008 -0.00021 0.00000 -0.00021 2.10910 A113 2.08460 -0.00015 -0.00106 0.00000 -0.00106 2.08353 A114 2.08928 0.00023 0.00127 0.00000 0.00127 2.09055 A115 2.09768 0.00007 0.00009 0.00000 0.00009 2.09778 A116 2.08819 0.00001 0.00034 0.00000 0.00034 2.08853 A117 2.09730 -0.00008 -0.00043 0.00000 -0.00043 2.09687 A118 2.08582 0.00001 0.00012 0.00000 0.00012 2.08594 A119 2.09886 -0.00002 -0.00020 0.00000 -0.00020 2.09866 A120 2.09850 0.00001 0.00008 0.00000 0.00008 2.09858 A121 2.09782 -0.00006 -0.00001 0.00000 -0.00001 2.09782 A122 2.09692 0.00000 -0.00013 0.00000 -0.00013 2.09679 A123 2.08844 0.00006 0.00014 0.00000 0.00014 2.08858 A124 2.10944 -0.00008 -0.00032 0.00000 -0.00032 2.10912 A125 2.08418 -0.00013 -0.00075 0.00000 -0.00075 2.08342 A126 2.08957 0.00021 0.00107 0.00000 0.00107 2.09064 D1 -0.00890 0.00014 0.00704 0.00000 0.00704 -0.00186 D2 3.12962 0.00025 0.00937 0.00000 0.00937 3.13899 D3 3.13557 -0.00003 0.00495 0.00000 0.00495 3.14051 D4 -0.00910 0.00009 0.00728 0.00000 0.00728 -0.00182 D5 0.01112 -0.00027 -0.00881 0.00000 -0.00881 0.00231 D6 -3.13874 0.00002 -0.00222 0.00000 -0.00222 -3.14096 D7 -3.13334 -0.00011 -0.00673 0.00000 -0.00673 -3.14006 D8 -0.00001 0.00018 -0.00014 0.00000 -0.00013 -0.00015 D9 1.94008 0.00023 0.01366 0.00000 0.01366 1.95374 D10 -1.20861 0.00036 0.01937 0.00000 0.01937 -1.18924 D11 -1.19865 0.00007 0.01158 0.00000 0.01158 -1.18707 D12 1.93585 0.00019 0.01728 0.00000 0.01728 1.95314 D13 -0.00023 0.00009 0.00019 0.00000 0.00019 -0.00005 D14 -3.12533 -0.00030 -0.01295 0.00000 -0.01295 -3.13829 D15 -3.13875 -0.00003 -0.00215 0.00000 -0.00215 -3.14090 D16 0.01934 -0.00041 -0.01530 0.00000 -0.01529 0.00405 D17 1.96717 -0.00025 -0.00789 0.00000 -0.00789 1.95928 D18 -1.17699 -0.00015 -0.00588 0.00000 -0.00588 -1.18287 D19 -1.17750 -0.00014 -0.00555 0.00000 -0.00555 -1.18306 D20 1.96152 -0.00004 -0.00354 0.00000 -0.00354 1.95798 D21 0.00715 -0.00018 -0.00565 0.00000 -0.00565 0.00150 D22 -3.13601 -0.00008 -0.00453 0.00000 -0.00453 -3.14053 D23 3.13223 0.00021 0.00751 0.00000 0.00752 3.13974 D24 -0.01093 0.00032 0.00863 0.00000 0.00863 -0.00229 D25 -1.18270 0.00008 -0.00140 0.00000 -0.00140 -1.18411 D26 1.95438 0.00018 0.00209 0.00000 0.00209 1.95647 D27 1.97540 -0.00031 -0.01456 0.00000 -0.01456 1.96084 D28 -1.17071 -0.00021 -0.01107 0.00000 -0.01107 -1.18177 D29 -0.00493 0.00005 0.00388 0.00000 0.00388 -0.00105 D30 3.11841 0.00036 0.01827 0.00000 0.01827 3.13668 D31 3.13822 -0.00005 0.00277 0.00000 0.00277 3.14098 D32 -0.02163 0.00026 0.01715 0.00000 0.01715 -0.00447 D33 1.95660 0.00021 0.00075 0.00000 0.00075 1.95735 D34 -1.18205 0.00016 -0.00167 0.00000 -0.00167 -1.18371 D35 -1.18655 0.00032 0.00186 0.00000 0.00186 -1.18468 D36 1.95799 0.00026 -0.00055 0.00000 -0.00055 1.95743 D37 -0.00419 0.00018 0.00334 0.00000 0.00334 -0.00085 D38 -3.13753 -0.00011 -0.00324 0.00000 -0.00324 -3.14077 D39 -3.12760 -0.00011 -0.01099 0.00000 -0.01099 -3.13859 D40 0.02225 -0.00040 -0.01758 0.00000 -0.01757 0.00468 D41 -1.15794 -0.00036 -0.02096 0.00000 -0.02096 -1.17890 D42 1.99165 -0.00054 -0.02730 0.00000 -0.02730 1.96435 D43 1.96540 -0.00005 -0.00657 0.00000 -0.00657 1.95883 D44 -1.16820 -0.00023 -0.01291 0.00000 -0.01290 -1.18111 D45 1.94495 -0.00010 0.00960 0.00000 0.00960 1.95455 D46 -1.20045 0.00002 0.01253 0.00000 0.01253 -1.18792 D47 -1.20490 0.00018 0.01618 0.00000 0.01618 -1.18872 D48 1.93288 0.00030 0.01911 0.00000 0.01911 1.95199 D49 -3.13958 -0.00001 0.00017 0.00000 0.00017 -3.13941 D50 0.00472 0.00006 0.00100 0.00000 0.00100 0.00571 D51 0.00574 -0.00012 -0.00269 0.00000 -0.00270 0.00305 D52 -3.13315 -0.00006 -0.00187 0.00000 -0.00187 -3.13502 D53 -3.13963 0.00002 0.00049 0.00000 0.00049 -3.13914 D54 0.00916 -0.00007 -0.00233 0.00000 -0.00233 0.00683 D55 -0.00176 0.00014 0.00335 0.00000 0.00335 0.00159 D56 -3.13615 0.00004 0.00053 0.00000 0.00053 -3.13562 D57 -0.00616 0.00006 0.00108 0.00000 0.00108 -0.00507 D58 3.13759 0.00006 0.00126 0.00000 0.00126 3.13885 D59 3.13272 -0.00001 0.00026 0.00000 0.00026 3.13297 D60 -0.00672 -0.00000 0.00043 0.00000 0.00043 -0.00628 D61 0.00248 -0.00000 -0.00007 0.00000 -0.00007 0.00241 D62 -3.13869 -0.00001 -0.00043 0.00000 -0.00043 -3.13912 D63 -3.14128 -0.00001 -0.00025 0.00000 -0.00025 -3.14153 D64 0.00073 -0.00002 -0.00061 0.00000 -0.00061 0.00013 D65 0.00147 0.00002 0.00072 0.00000 0.00072 0.00220 D66 3.13911 0.00004 0.00192 0.00000 0.00192 3.14103 D67 -3.14055 0.00002 0.00108 0.00000 0.00108 -3.13946 D68 -0.00291 0.00005 0.00228 0.00000 0.00228 -0.00062 D69 -0.00182 -0.00008 -0.00241 0.00000 -0.00241 -0.00422 D70 3.13255 0.00001 0.00042 0.00000 0.00042 3.13297 D71 -3.13947 -0.00011 -0.00360 0.00000 -0.00360 3.14011 D72 -0.00510 -0.00002 -0.00077 0.00000 -0.00077 -0.00588 D73 -3.13113 -0.00012 -0.00638 0.00000 -0.00638 -3.13751 D74 0.01492 -0.00017 -0.00692 0.00000 -0.00692 0.00799 D75 0.00265 0.00005 -0.00019 0.00000 -0.00019 0.00246 D76 -3.13448 0.00000 -0.00074 0.00000 -0.00074 -3.13522 D77 3.13541 0.00016 0.00682 0.00000 0.00682 -3.14096 D78 0.00089 0.00005 0.00413 0.00000 0.00413 0.00503 D79 0.00162 -0.00002 0.00063 0.00000 0.00063 0.00225 D80 -3.13289 -0.00012 -0.00206 0.00000 -0.00206 -3.13495 D81 -0.00291 -0.00009 -0.00152 0.00000 -0.00152 -0.00443 D82 3.13926 -0.00003 -0.00008 0.00000 -0.00008 3.13917 D83 3.13420 -0.00004 -0.00097 0.00000 -0.00097 3.13323 D84 -0.00681 0.00002 0.00046 0.00000 0.00046 -0.00635 D85 -0.00114 0.00009 0.00279 0.00000 0.00279 0.00165 D86 -3.14049 0.00004 0.00101 0.00000 0.00101 -3.13949 D87 3.13988 0.00003 0.00134 0.00000 0.00134 3.14122 D88 0.00052 -0.00002 -0.00044 0.00000 -0.00044 0.00008 D89 0.00538 -0.00006 -0.00235 0.00000 -0.00235 0.00303 D90 -3.13841 -0.00005 -0.00255 0.00000 -0.00255 -3.14096 D91 -3.13845 -0.00000 -0.00057 0.00000 -0.00057 -3.13902 D92 0.00094 0.00001 -0.00077 0.00000 -0.00077 0.00017 D93 -0.00567 0.00002 0.00065 0.00000 0.00065 -0.00502 D94 3.12881 0.00012 0.00335 0.00000 0.00335 3.13216 D95 3.13812 0.00001 0.00084 0.00000 0.00084 3.13896 D96 -0.01059 0.00011 0.00354 0.00000 0.00354 -0.00705 D97 -3.13452 -0.00011 -0.00373 0.00000 -0.00373 -3.13825 D98 0.00804 -0.00002 -0.00160 0.00000 -0.00160 0.00644 D99 0.00421 -0.00005 -0.00138 0.00000 -0.00138 0.00283 D100 -3.13642 0.00004 0.00075 0.00000 0.00075 -3.13567 D101 3.14050 0.00006 0.00282 0.00000 0.00282 -3.13986 D102 0.00076 0.00011 0.00428 0.00000 0.00428 0.00504 D103 0.00178 0.00001 0.00047 0.00000 0.00047 0.00225 D104 -3.13797 0.00005 0.00193 0.00000 0.00193 -3.13604 D105 -0.00648 0.00006 0.00128 0.00000 0.00128 -0.00520 D106 3.13855 0.00004 0.00046 0.00000 0.00046 3.13901 D107 3.13415 -0.00003 -0.00086 0.00000 -0.00086 3.13329 D108 -0.00400 -0.00006 -0.00169 0.00000 -0.00169 -0.00569 D109 0.00266 -0.00002 -0.00023 0.00000 -0.00023 0.00243 D110 -3.13897 -0.00002 -0.00017 0.00000 -0.00017 -3.13914 D111 3.14080 0.00000 0.00060 0.00000 0.00060 3.14140 D112 -0.00083 0.00001 0.00066 0.00000 0.00066 -0.00017 D113 0.00329 -0.00002 -0.00068 0.00000 -0.00068 0.00261 D114 3.14019 0.00003 0.00111 0.00000 0.00111 3.14130 D115 -3.13827 -0.00003 -0.00074 0.00000 -0.00074 -3.13901 D116 -0.00136 0.00003 0.00105 0.00000 0.00105 -0.00031 D117 -0.00554 0.00003 0.00056 0.00000 0.00056 -0.00499 D118 3.13420 -0.00002 -0.00091 0.00000 -0.00091 3.13329 D119 3.14071 -0.00002 -0.00122 0.00000 -0.00122 3.13949 D120 -0.00273 -0.00007 -0.00269 0.00000 -0.00269 -0.00542 D121 -3.13834 -0.00005 -0.00081 0.00000 -0.00081 -3.13914 D122 0.00612 -0.00000 -0.00009 0.00000 -0.00009 0.00603 D123 0.00767 -0.00015 -0.00423 0.00000 -0.00423 0.00344 D124 -3.13106 -0.00010 -0.00351 0.00000 -0.00351 -3.13457 D125 -3.13954 0.00005 0.00041 0.00000 0.00041 -3.13913 D126 0.00956 -0.00007 -0.00264 0.00000 -0.00264 0.00692 D127 -0.00235 0.00015 0.00382 0.00000 0.00382 0.00147 D128 -3.13644 0.00003 0.00077 0.00000 0.00077 -3.13567 D129 -0.00759 0.00007 0.00223 0.00000 0.00223 -0.00537 D130 3.13542 0.00009 0.00299 0.00000 0.00299 3.13840 D131 3.13111 0.00002 0.00151 0.00000 0.00151 3.13262 D132 -0.00906 0.00004 0.00227 0.00000 0.00227 -0.00679 D133 0.00204 0.00001 0.00027 0.00000 0.00027 0.00231 D134 -3.13867 -0.00001 -0.00045 0.00000 -0.00045 -3.13912 D135 -3.14097 -0.00001 -0.00049 0.00000 -0.00049 -3.14147 D136 0.00150 -0.00003 -0.00122 0.00000 -0.00122 0.00028 D137 0.00323 -0.00002 -0.00067 0.00000 -0.00067 0.00256 D138 3.14138 0.00001 0.00013 0.00000 0.00013 3.14150 D139 -3.13924 0.00001 0.00006 0.00000 0.00006 -3.13919 D140 -0.00110 0.00003 0.00085 0.00000 0.00085 -0.00024 D141 -0.00306 -0.00006 -0.00142 0.00000 -0.00142 -0.00448 D142 3.13102 0.00004 0.00162 0.00000 0.00162 3.13264 D143 -3.14122 -0.00009 -0.00221 0.00000 -0.00221 3.13975 D144 -0.00715 0.00002 0.00083 0.00000 0.00083 -0.00632 D145 -3.14154 0.00009 0.00186 0.00000 0.00186 -3.13968 D146 0.01144 -0.00009 -0.00425 0.00000 -0.00425 0.00720 D147 0.00255 -0.00001 -0.00010 0.00000 -0.00010 0.00245 D148 -3.12765 -0.00019 -0.00621 0.00000 -0.00621 -3.13386 D149 -3.13748 -0.00006 -0.00133 0.00000 -0.00133 -3.13881 D150 0.00738 -0.00008 -0.00093 0.00000 -0.00094 0.00645 D151 0.00161 0.00004 0.00064 0.00000 0.00064 0.00224 D152 -3.13672 0.00002 0.00103 0.00000 0.00103 -3.13569 D153 -0.00504 0.00000 0.00014 0.00000 0.00014 -0.00490 D154 3.13937 -0.00002 -0.00015 0.00000 -0.00015 3.13922 D155 3.12511 0.00018 0.00628 0.00000 0.00628 3.13139 D156 -0.01366 0.00016 0.00598 0.00000 0.00598 -0.00768 D157 0.00331 -0.00002 -0.00071 0.00000 -0.00071 0.00260 D158 -3.14134 0.00005 0.00172 0.00000 0.00172 -3.13961 D159 -3.14111 -0.00000 -0.00042 0.00000 -0.00042 -3.14153 D160 -0.00258 0.00007 0.00202 0.00000 0.00202 -0.00056 D161 0.00081 0.00005 0.00125 0.00000 0.00125 0.00206 D162 3.13973 0.00005 0.00146 0.00000 0.00146 3.14118 D163 -3.13772 -0.00002 -0.00119 0.00000 -0.00119 -3.13891 D164 0.00119 -0.00002 -0.00098 0.00000 -0.00098 0.00021 D165 -0.00330 -0.00006 -0.00122 0.00000 -0.00122 -0.00452 D166 3.13502 -0.00005 -0.00162 0.00000 -0.00162 3.13340 D167 3.14097 -0.00006 -0.00143 0.00000 -0.00143 3.13953 D168 -0.00390 -0.00004 -0.00183 0.00000 -0.00183 -0.00574 D169 3.13574 0.00013 0.00660 0.00000 0.00660 -3.14084 D170 -0.00446 0.00018 0.00842 0.00000 0.00842 0.00396 D171 0.00108 0.00001 0.00103 0.00000 0.00103 0.00210 D172 -3.13912 0.00005 0.00284 0.00000 0.00284 -3.13628 D173 -3.13101 -0.00015 -0.00652 0.00000 -0.00652 -3.13753 D174 0.01170 -0.00006 -0.00450 0.00000 -0.00450 0.00720 D175 0.00366 -0.00003 -0.00095 0.00000 -0.00095 0.00271 D176 -3.13681 0.00006 0.00106 0.00000 0.00106 -3.13575 D177 -0.00435 0.00001 -0.00039 0.00000 -0.00039 -0.00474 D178 -3.14123 -0.00004 -0.00220 0.00000 -0.00220 3.13975 D179 3.13584 -0.00004 -0.00221 0.00000 -0.00221 3.13363 D180 -0.00104 -0.00009 -0.00402 0.00000 -0.00402 -0.00507 D181 0.00286 -0.00001 -0.00034 0.00000 -0.00034 0.00252 D182 -3.13882 -0.00001 -0.00029 0.00000 -0.00029 -3.13911 D183 3.13972 0.00004 0.00148 0.00000 0.00148 3.14121 D184 -0.00196 0.00004 0.00153 0.00000 0.00153 -0.00043 D185 0.00184 -0.00002 0.00041 0.00000 0.00041 0.00226 D186 3.13968 0.00001 0.00149 0.00000 0.00149 3.14116 D187 -3.13966 -0.00001 0.00037 0.00000 0.00037 -3.13929 D188 -0.00183 0.00002 0.00144 0.00000 0.00144 -0.00039 D189 -0.00516 0.00003 0.00024 0.00000 0.00024 -0.00492 D190 3.13531 -0.00005 -0.00178 0.00000 -0.00178 3.13353 D191 3.14017 0.00000 -0.00082 0.00000 -0.00082 3.13935 D192 -0.00254 -0.00008 -0.00285 0.00000 -0.00285 -0.00539 Item Value Threshold Converged? Maximum Force 0.001202 0.000450 NO RMS Force 0.000193 0.000300 YES Maximum Displacement 0.116759 0.001800 NO RMS Displacement 0.024782 0.001200 NO Predicted change in Energy=-9.266235D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C42H30 Framework group C1[X(C42H30)] Deg. of freedom 210 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.641221 1.257568 0.000592 2 6 0 0.769380 1.185224 -0.001374 3 6 0 1.411797 -0.072961 -0.001281 4 6 0 0.643342 -1.258254 0.000833 5 6 0 -0.767586 -1.185829 0.001018 6 6 0 -1.409631 0.072499 0.000375 7 6 0 -2.908397 0.149865 0.001639 8 6 0 -3.649488 -0.262695 -1.114919 9 6 0 -5.042250 -0.188764 -1.115700 10 6 0 -5.719958 0.294370 0.004690 11 6 0 -4.993812 0.705240 1.123622 12 6 0 -3.600783 0.635570 1.120134 13 1 0 -3.041696 0.964625 1.991544 14 1 0 -5.511573 1.083608 2.001299 15 1 0 -6.805373 0.350183 0.005835 16 1 0 -5.597924 -0.511335 -1.992483 17 1 0 -3.128348 -0.647184 -1.987036 18 6 0 -1.584596 -2.444542 -0.003122 19 6 0 -1.589282 -3.293418 -1.119416 20 6 0 -2.351975 -4.461124 -1.126420 21 6 0 -3.120814 -4.804052 -0.013211 22 6 0 -3.122101 -3.969227 1.105259 23 6 0 -2.363062 -2.799109 1.108070 24 1 0 -2.375657 -2.149573 1.978582 25 1 0 -3.716829 -4.227095 1.977832 26 1 0 -3.713896 -5.714818 -0.017109 27 1 0 -2.343400 -5.104288 -2.002681 28 1 0 -0.987113 -3.036708 -1.986406 29 6 0 1.325515 -2.594856 0.002307 30 6 0 1.247858 -3.439010 1.119448 31 6 0 1.884613 -4.679874 1.123913 32 6 0 2.606740 -5.102371 0.006762 33 6 0 2.689017 -4.272925 -1.112709 34 6 0 2.056502 -3.029866 -1.112772 35 1 0 2.131529 -2.386593 -1.984848 36 1 0 3.248926 -4.591665 -1.988177 37 1 0 3.101343 -6.070154 0.008534 38 1 0 1.813706 -5.317746 2.001190 39 1 0 0.681248 -3.120415 1.989726 40 6 0 2.910522 -0.149914 0.000928 41 6 0 3.652559 0.267709 -1.113255 42 6 0 5.045310 0.193881 -1.113292 43 6 0 5.722309 -0.293873 0.005531 44 6 0 4.995363 -0.709365 1.122221 45 6 0 3.602342 -0.640100 1.117884 46 1 0 3.042900 -0.973102 1.987512 47 1 0 5.512486 -1.090958 1.998880 48 1 0 6.807727 -0.349618 0.007268 49 1 0 5.601495 0.520051 -1.988411 50 1 0 3.132250 0.656115 -1.984062 51 6 0 1.584637 2.445030 -0.004520 52 6 0 2.359183 2.801069 1.108895 53 6 0 3.115790 3.972817 1.108597 54 6 0 3.115769 4.807928 -0.009647 55 6 0 2.351081 4.463386 -1.125306 56 6 0 1.590918 3.294065 -1.120675 57 1 0 0.992162 3.036160 -1.989677 58 1 0 2.343609 5.106883 -2.001327 59 1 0 3.706470 5.720254 -0.011502 60 1 0 3.707691 4.231702 1.982776 61 1 0 2.371289 2.150866 1.978992 62 6 0 -1.324380 2.593702 0.001896 63 6 0 -2.053643 3.028690 -1.114209 64 6 0 -2.688108 4.270784 -1.114045 65 6 0 -2.609177 5.099140 0.006438 66 6 0 -1.888558 4.676587 1.124559 67 6 0 -1.250114 3.436582 1.120119 68 1 0 -0.684806 3.117603 1.991134 69 1 0 -1.820137 5.313806 2.002516 70 1 0 -3.105181 6.066202 0.008323 71 1 0 -3.246894 4.589557 -1.990223 72 1 0 -2.125667 2.386184 -1.987146 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0971387 0.0970568 0.0532005 Standard basis: 6-31G(d) (6D, 7F) There are 690 symmetry adapted cartesian basis functions of A symmetry. There are 690 symmetry adapted basis functions of A symmetry. 690 basis functions, 1296 primitive gaussians, 690 cartesian basis functions 141 alpha electrons 141 beta electrons nuclear repulsion energy 4602.1588322029 Hartrees. NAtoms= 72 NActive= 72 NUniq= 72 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 690 RedAO= T EigKep= 1.37D-04 NBF= 690 NBsUse= 690 1.00D-06 EigRej= -1.00D+00 NBFU= 690 Initial guess from the checkpoint file: "/scratch/webmo-5066/610743/Gau-11051.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999789 0.000275 -0.000313 0.020523 Ang= 2.35 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1618.55040734 A.U. after 11 cycles NFock= 11 Conv=0.49D-08 -V/T= 2.0099 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000115976 0.000157382 -0.000110190 2 6 0.000022021 0.000142452 -0.000036298 3 6 -0.000102061 -0.000281146 0.000074830 4 6 0.000118519 0.000063659 -0.000126477 5 6 -0.000080085 0.000296531 0.000060190 6 6 0.000188286 -0.000235833 -0.000054410 7 6 -0.000010936 -0.000043456 0.000202917 8 6 0.000004323 0.000114620 -0.000010164 9 6 0.000016905 0.000005175 -0.000008374 10 6 -0.000014967 -0.000023617 -0.000046322 11 6 0.000002088 0.000015078 -0.000012441 12 6 -0.000147290 -0.000072829 -0.000085105 13 1 0.000025069 0.000054927 -0.000013168 14 1 0.000024829 -0.000012220 0.000011767 15 1 -0.000012872 0.000000813 0.000008082 16 1 0.000008981 -0.000004939 0.000018422 17 1 0.000014858 0.000025639 -0.000042912 18 6 -0.000066185 -0.000032240 0.000077984 19 6 0.000026925 0.000072614 0.000065941 20 6 -0.000009198 0.000046132 -0.000043968 21 6 0.000068808 -0.000024217 0.000024850 22 6 -0.000014451 -0.000037799 -0.000007725 23 6 0.000063775 -0.000059055 -0.000009200 24 1 0.000002585 -0.000039254 0.000022820 25 1 -0.000030892 0.000007512 -0.000000260 26 1 -0.000006902 0.000002742 0.000008389 27 1 -0.000017565 0.000007059 0.000008475 28 1 -0.000001763 -0.000054139 -0.000038544 29 6 0.000019516 0.000049029 0.000089220 30 6 -0.000000488 -0.000052374 0.000000789 31 6 0.000047449 0.000022454 -0.000018466 32 6 0.000031790 -0.000012112 0.000007802 33 6 -0.000012792 -0.000017415 0.000023923 34 6 -0.000038173 -0.000008549 -0.000013948 35 1 -0.000069597 -0.000001737 -0.000008566 36 1 0.000012953 0.000002422 -0.000014296 37 1 -0.000008200 -0.000003226 -0.000002180 38 1 0.000007970 -0.000002101 0.000006829 39 1 -0.000053969 -0.000013516 -0.000043730 40 6 -0.000018853 0.000022057 -0.000144288 41 6 0.000038582 0.000048617 -0.000023007 42 6 -0.000006248 0.000020048 0.000015961 43 6 0.000004200 -0.000010577 0.000044175 44 6 -0.000009949 0.000027894 0.000016643 45 6 0.000123146 -0.000075084 0.000069788 46 1 -0.000026591 0.000043585 -0.000028821 47 1 -0.000013949 -0.000006332 -0.000011209 48 1 0.000007120 0.000002728 -0.000008385 49 1 -0.000019049 -0.000010713 -0.000006093 50 1 0.000003903 0.000056880 0.000005408 51 6 0.000062468 -0.000061790 0.000085425 52 6 -0.000030910 -0.000067201 0.000141134 53 6 0.000029755 -0.000004401 -0.000003434 54 6 -0.000069581 0.000006484 -0.000055052 55 6 -0.000045626 -0.000023017 0.000074711 56 6 0.000033546 0.000092889 -0.000126249 57 1 0.000003098 -0.000053320 0.000026199 58 1 0.000035739 0.000013676 -0.000014101 59 1 0.000021360 0.000007175 0.000002905 60 1 0.000034634 -0.000011698 -0.000009101 61 1 -0.000043297 -0.000038091 -0.000038823 62 6 0.000035811 0.000032693 -0.000046354 63 6 -0.000008758 0.000024811 -0.000004414 64 6 0.000037389 0.000003769 -0.000013927 65 6 -0.000046564 -0.000035060 0.000005134 66 6 -0.000054703 0.000026538 0.000017449 67 6 -0.000032195 -0.000063634 0.000026951 68 1 0.000028288 -0.000000989 0.000035286 69 1 -0.000000131 -0.000005748 -0.000012462 70 1 0.000006946 0.000001276 -0.000000742 71 1 -0.000018185 0.000007720 0.000017639 72 1 0.000045311 -0.000025650 -0.000004830 ------------------------------------------------------------------- Cartesian Forces: Max 0.000296531 RMS 0.000059346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000239854 RMS 0.000039281 Search for a local minimum. Step number 55 out of a maximum of 406 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 19 20 21 22 23 24 25 26 27 29 30 31 32 33 28 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 DE= -1.03D-04 DEPred=-9.27D-05 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 8.22D-02 DXNew= 8.4090D-02 2.4653D-01 Trust test= 1.11D+00 RLast= 8.22D-02 DXMaxT set to 8.41D-02 ITU= 1 -1 -1 -1 -1 1 -1 1 -1 1 -1 -1 1 1 -1 -1 1 -1 1 -1 ITU= 1 0 1 -1 1 -1 -1 1 1 -1 -1 1 0 1 0 1 -1 1 -1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00155 0.00267 0.00455 0.00576 0.00704 Eigenvalues --- 0.00870 0.00985 0.01160 0.01648 0.01918 Eigenvalues --- 0.02284 0.02366 0.02390 0.02505 0.02580 Eigenvalues --- 0.02617 0.02657 0.02682 0.02727 0.02732 Eigenvalues --- 0.02740 0.02751 0.02770 0.02778 0.02783 Eigenvalues --- 0.02788 0.02796 0.02801 0.02804 0.02816 Eigenvalues --- 0.02818 0.02820 0.02824 0.02826 0.02829 Eigenvalues --- 0.02836 0.02839 0.02845 0.02851 0.02854 Eigenvalues --- 0.02858 0.02860 0.02862 0.02863 0.02865 Eigenvalues --- 0.02867 0.02868 0.02869 0.02871 0.02872 Eigenvalues --- 0.02874 0.02878 0.02878 0.02883 0.02884 Eigenvalues --- 0.02886 0.02888 0.02891 0.02898 0.02910 Eigenvalues --- 0.02917 0.02953 0.02966 0.03014 0.03035 Eigenvalues --- 0.03118 0.03181 0.03349 0.04166 0.13862 Eigenvalues --- 0.14586 0.15073 0.15513 0.15652 0.15813 Eigenvalues --- 0.15879 0.15931 0.15957 0.15979 0.15988 Eigenvalues --- 0.15995 0.15998 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16001 0.16002 Eigenvalues --- 0.16003 0.16005 0.16008 0.16018 0.16030 Eigenvalues --- 0.16066 0.16090 0.16190 0.16223 0.17605 Eigenvalues --- 0.18777 0.20239 0.20458 0.21458 0.21616 Eigenvalues --- 0.21741 0.21905 0.21988 0.21993 0.22000 Eigenvalues --- 0.22003 0.22020 0.22039 0.22068 0.22264 Eigenvalues --- 0.22361 0.22895 0.23323 0.23477 0.23505 Eigenvalues --- 0.23638 0.23893 0.24648 0.24781 0.25009 Eigenvalues --- 0.25261 0.25860 0.26440 0.28095 0.31942 Eigenvalues --- 0.33093 0.33125 0.33138 0.33162 0.33177 Eigenvalues --- 0.33214 0.33222 0.33242 0.33252 0.33258 Eigenvalues --- 0.33263 0.33263 0.33269 0.33273 0.33277 Eigenvalues --- 0.33279 0.33286 0.33287 0.33296 0.33314 Eigenvalues --- 0.33328 0.33338 0.33342 0.33483 0.33508 Eigenvalues --- 0.33556 0.33712 0.34348 0.34707 0.36499 Eigenvalues --- 0.37465 0.42843 0.43627 0.44887 0.46802 Eigenvalues --- 0.49379 0.49580 0.49801 0.49861 0.50005 Eigenvalues --- 0.50192 0.50208 0.50230 0.50372 0.50482 Eigenvalues --- 0.50726 0.50772 0.51573 0.51889 0.52283 Eigenvalues --- 0.52980 0.53156 0.53947 0.54214 0.54968 Eigenvalues --- 0.55286 0.55416 0.55495 0.55691 0.55813 Eigenvalues --- 0.56164 0.56225 0.56273 0.56330 0.56409 Eigenvalues --- 0.56526 0.56617 0.56666 0.56712 0.56757 Eigenvalues --- 0.56801 0.56845 0.56903 0.57192 0.57247 Eigenvalues --- 0.57261 0.57553 0.57679 0.59702 0.64295 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 55 54 53 52 51 50 49 48 47 46 RFO step: Lambda=-9.14547261D-06. DIIS inversion failure, remove point 10. RFO-DIIS uses 9 points instead of 10 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 4 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.14922 0.00000 0.00000 0.00000 0.33714 En-DIIS coefs: 0.00000 0.00000 0.19331 0.00000 0.32033 Iteration 1 RMS(Cart)= 0.00454490 RMS(Int)= 0.00000451 Iteration 2 RMS(Cart)= 0.00000864 RMS(Int)= 0.00000007 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66915 0.00007 0.00026 0.00000 0.00026 2.66942 R2 2.66903 0.00012 0.00047 0.00000 0.00047 2.66950 R3 2.83582 -0.00000 -0.00021 0.00000 -0.00021 2.83562 R4 2.66962 -0.00004 -0.00021 0.00000 -0.00021 2.66941 R5 2.83570 0.00000 0.00013 0.00000 0.00013 2.83583 R6 2.66943 -0.00007 -0.00012 0.00000 -0.00012 2.66931 R7 2.83591 -0.00005 -0.00007 0.00000 -0.00007 2.83585 R8 2.66978 -0.00014 -0.00017 0.00000 -0.00017 2.66961 R9 2.83576 -0.00004 -0.00015 0.00000 -0.00015 2.83562 R10 2.66954 0.00005 0.00000 0.00000 0.00000 2.66955 R11 2.83577 -0.00003 0.00002 0.00000 0.00002 2.83580 R12 2.83603 -0.00003 -0.00011 0.00000 -0.00011 2.83592 R13 2.64975 0.00014 0.00050 0.00000 0.00050 2.65025 R14 2.64989 0.00009 0.00046 0.00000 0.00046 2.65035 R15 2.63564 0.00002 0.00002 0.00000 0.00002 2.63567 R16 2.05278 0.00001 -0.00012 0.00000 -0.00012 2.05265 R17 2.63749 0.00004 -0.00002 0.00000 -0.00002 2.63747 R18 2.05414 -0.00001 -0.00001 0.00000 -0.00001 2.05413 R19 2.63758 0.00000 -0.00010 0.00000 -0.00010 2.63748 R20 2.05385 -0.00001 -0.00001 0.00000 -0.00001 2.05384 R21 2.63574 0.00001 0.00004 0.00000 0.00004 2.63578 R22 2.05412 -0.00000 0.00000 0.00000 0.00000 2.05412 R23 2.05295 -0.00006 -0.00017 0.00000 -0.00017 2.05279 R24 2.65015 0.00002 0.00005 0.00000 0.00005 2.65021 R25 2.64998 0.00008 0.00016 0.00000 0.00016 2.65015 R26 2.63567 0.00001 0.00004 0.00000 0.00004 2.63571 R27 2.05292 -0.00006 -0.00017 0.00000 -0.00017 2.05275 R28 2.63747 0.00005 0.00006 0.00000 0.00006 2.63753 R29 2.05413 -0.00001 0.00000 0.00000 0.00000 2.05413 R30 2.63744 0.00005 0.00011 0.00000 0.00011 2.63755 R31 2.05386 -0.00001 -0.00002 0.00000 -0.00002 2.05384 R32 2.63569 -0.00001 0.00000 0.00000 0.00000 2.63570 R33 2.05414 -0.00001 -0.00001 0.00000 -0.00001 2.05413 R34 2.05263 0.00003 0.00009 0.00000 0.00009 2.05273 R35 2.65009 0.00002 0.00006 0.00000 0.00006 2.65015 R36 2.65032 -0.00008 -0.00011 0.00000 -0.00011 2.65021 R37 2.63562 0.00004 0.00004 0.00000 0.00004 2.63566 R38 2.05271 0.00005 0.00002 0.00000 0.00002 2.05273 R39 2.63750 0.00001 0.00002 0.00000 0.00002 2.63753 R40 2.05409 0.00001 0.00003 0.00000 0.00003 2.05412 R41 2.63748 0.00004 0.00006 0.00000 0.00006 2.63754 R42 2.05384 -0.00001 -0.00001 0.00000 -0.00001 2.05384 R43 2.63566 0.00003 0.00010 0.00000 0.00010 2.63576 R44 2.05411 0.00000 0.00002 0.00000 0.00002 2.05412 R45 2.05272 0.00004 0.00001 0.00000 0.00001 2.05273 R46 2.64995 0.00009 0.00024 0.00000 0.00024 2.65020 R47 2.64999 0.00006 0.00035 0.00000 0.00035 2.65034 R48 2.63561 0.00003 0.00005 0.00000 0.00005 2.63566 R49 2.05267 0.00004 0.00001 0.00000 0.00001 2.05268 R50 2.63750 0.00003 -0.00003 0.00000 -0.00003 2.63748 R51 2.05413 -0.00001 -0.00000 0.00000 -0.00000 2.05412 R52 2.63756 0.00001 -0.00010 0.00000 -0.00010 2.63746 R53 2.05385 -0.00001 -0.00001 0.00000 -0.00001 2.05384 R54 2.63569 0.00002 0.00010 0.00000 0.00010 2.63579 R55 2.05412 -0.00001 0.00001 0.00000 0.00001 2.05413 R56 2.05287 -0.00003 -0.00006 0.00000 -0.00006 2.05281 R57 2.64992 0.00011 0.00023 0.00000 0.00023 2.65014 R58 2.65014 0.00000 0.00004 0.00000 0.00004 2.65017 R59 2.63578 -0.00004 -0.00008 0.00000 -0.00008 2.63569 R60 2.05275 0.00000 -0.00002 0.00000 -0.00002 2.05273 R61 2.63742 0.00006 0.00014 0.00000 0.00014 2.63756 R62 2.05412 -0.00001 0.00000 0.00000 0.00000 2.05413 R63 2.63761 0.00000 -0.00009 0.00000 -0.00009 2.63751 R64 2.05387 -0.00002 -0.00003 0.00000 -0.00003 2.05384 R65 2.63560 0.00003 0.00015 0.00000 0.00015 2.63575 R66 2.05412 -0.00001 0.00002 0.00000 0.00002 2.05414 R67 2.05293 -0.00005 -0.00021 0.00000 -0.00021 2.05272 R68 2.65016 -0.00002 0.00002 0.00000 0.00002 2.65017 R69 2.64992 0.00007 0.00018 0.00000 0.00018 2.65011 R70 2.63571 0.00002 0.00003 0.00000 0.00003 2.63574 R71 2.05279 0.00001 -0.00005 0.00000 -0.00005 2.05273 R72 2.63743 0.00006 0.00012 0.00000 0.00012 2.63755 R73 2.05411 -0.00000 0.00001 0.00000 0.00001 2.05413 R74 2.63753 0.00000 -0.00001 0.00000 -0.00001 2.63752 R75 2.05384 -0.00001 -0.00000 0.00000 -0.00000 2.05384 R76 2.63564 0.00004 0.00005 0.00000 0.00005 2.63569 R77 2.05411 0.00000 0.00002 0.00000 0.00002 2.05412 R78 2.05276 0.00003 -0.00003 0.00000 -0.00003 2.05273 A1 2.09481 -0.00004 -0.00025 0.00000 -0.00025 2.09456 A2 2.09468 -0.00008 -0.00059 0.00000 -0.00059 2.09409 A3 2.09369 0.00012 0.00085 0.00000 0.00085 2.09454 A4 2.09412 0.00002 0.00017 0.00000 0.00017 2.09429 A5 2.09391 0.00002 0.00070 0.00000 0.00070 2.09461 A6 2.09515 -0.00004 -0.00087 0.00000 -0.00087 2.09429 A7 2.09431 0.00001 0.00010 0.00000 0.00010 2.09441 A8 2.09418 0.00011 0.00017 0.00000 0.00017 2.09435 A9 2.09469 -0.00012 -0.00026 0.00000 -0.00026 2.09443 A10 2.09471 0.00003 -0.00016 0.00000 -0.00016 2.09455 A11 2.09448 -0.00005 -0.00021 0.00000 -0.00021 2.09427 A12 2.09400 0.00002 0.00036 0.00000 0.00036 2.09436 A13 2.09389 0.00005 0.00034 0.00000 0.00034 2.09423 A14 2.09524 -0.00024 -0.00066 0.00000 -0.00066 2.09457 A15 2.09405 0.00019 0.00033 0.00000 0.00033 2.09438 A16 2.09453 -0.00007 -0.00020 0.00000 -0.00020 2.09433 A17 2.09448 -0.00010 -0.00010 0.00000 -0.00010 2.09438 A18 2.09417 0.00017 0.00030 0.00000 0.00030 2.09447 A19 2.10829 -0.00003 0.00018 0.00000 0.00018 2.10847 A20 2.10788 0.00008 0.00039 0.00000 0.00039 2.10827 A21 2.06701 -0.00005 -0.00058 0.00000 -0.00058 2.06644 A22 2.10904 -0.00001 0.00007 0.00000 0.00007 2.10912 A23 2.08276 0.00006 0.00053 0.00000 0.00053 2.08329 A24 2.09138 -0.00004 -0.00061 0.00000 -0.00061 2.09077 A25 2.09761 0.00003 0.00030 0.00000 0.00030 2.09791 A26 2.08886 -0.00003 -0.00027 0.00000 -0.00027 2.08859 A27 2.09671 -0.00000 -0.00003 0.00000 -0.00003 2.09668 A28 2.08612 -0.00001 -0.00018 0.00000 -0.00018 2.08594 A29 2.09850 0.00001 0.00013 0.00000 0.00013 2.09863 A30 2.09857 -0.00000 0.00005 0.00000 0.00005 2.09862 A31 2.09774 0.00002 0.00003 0.00000 0.00003 2.09778 A32 2.09666 0.00000 0.00011 0.00000 0.00011 2.09676 A33 2.08878 -0.00002 -0.00014 0.00000 -0.00014 2.08864 A34 2.10882 0.00003 0.00036 0.00000 0.00036 2.10918 A35 2.08359 -0.00004 -0.00022 0.00000 -0.00022 2.08337 A36 2.09077 0.00002 -0.00014 0.00000 -0.00014 2.09063 A37 2.10800 -0.00002 -0.00026 0.00000 -0.00026 2.10774 A38 2.10847 0.00003 0.00028 0.00000 0.00028 2.10875 A39 2.06671 -0.00001 -0.00001 0.00000 -0.00001 2.06670 A40 2.10900 0.00001 0.00010 0.00000 0.00010 2.10910 A41 2.08331 -0.00001 -0.00018 0.00000 -0.00018 2.08313 A42 2.09087 0.00000 0.00008 0.00000 0.00008 2.09095 A43 2.09779 0.00000 -0.00008 0.00000 -0.00008 2.09772 A44 2.08876 -0.00002 -0.00008 0.00000 -0.00008 2.08867 A45 2.09663 0.00002 0.00016 0.00000 0.00016 2.09679 A46 2.08602 -0.00000 -0.00001 0.00000 -0.00001 2.08601 A47 2.09860 -0.00000 -0.00000 0.00000 -0.00000 2.09860 A48 2.09857 0.00000 0.00001 0.00000 0.00001 2.09858 A49 2.09778 0.00000 0.00009 0.00000 0.00009 2.09788 A50 2.09659 0.00002 0.00013 0.00000 0.00013 2.09672 A51 2.08881 -0.00002 -0.00023 0.00000 -0.00023 2.08858 A52 2.10905 -0.00000 -0.00009 0.00000 -0.00009 2.10896 A53 2.08322 0.00001 -0.00002 0.00000 -0.00002 2.08320 A54 2.09091 -0.00001 0.00011 0.00000 0.00011 2.09102 A55 2.10803 -0.00004 0.00024 0.00000 0.00024 2.10828 A56 2.10880 -0.00004 -0.00051 0.00000 -0.00051 2.10829 A57 2.06635 0.00007 0.00027 0.00000 0.00027 2.06662 A58 2.10926 -0.00004 -0.00016 0.00000 -0.00016 2.10910 A59 2.08353 -0.00004 -0.00037 0.00000 -0.00037 2.08317 A60 2.09039 0.00007 0.00052 0.00000 0.00052 2.09091 A61 2.09783 -0.00002 -0.00002 0.00000 -0.00002 2.09781 A62 2.08852 0.00002 0.00005 0.00000 0.00005 2.08857 A63 2.09683 -0.00000 -0.00003 0.00000 -0.00003 2.09680 A64 2.08588 0.00001 0.00008 0.00000 0.00008 2.08596 A65 2.09867 -0.00001 -0.00007 0.00000 -0.00007 2.09860 A66 2.09863 -0.00000 -0.00001 0.00000 -0.00001 2.09862 A67 2.09782 0.00001 -0.00000 0.00000 -0.00000 2.09782 A68 2.09683 -0.00001 -0.00003 0.00000 -0.00003 2.09680 A69 2.08853 0.00000 0.00003 0.00000 0.00003 2.08856 A70 2.10921 -0.00004 -0.00017 0.00000 -0.00017 2.10904 A71 2.08360 -0.00004 -0.00022 0.00000 -0.00022 2.08338 A72 2.09037 0.00007 0.00039 0.00000 0.00039 2.09075 A73 2.10833 -0.00001 0.00009 0.00000 0.00009 2.10843 A74 2.10806 0.00003 0.00020 0.00000 0.00020 2.10826 A75 2.06679 -0.00002 -0.00029 0.00000 -0.00029 2.06650 A76 2.10909 -0.00001 -0.00002 0.00000 -0.00002 2.10907 A77 2.08287 0.00004 0.00038 0.00000 0.00038 2.08325 A78 2.09121 -0.00003 -0.00036 0.00000 -0.00036 2.09086 A79 2.09770 0.00002 0.00023 0.00000 0.00023 2.09792 A80 2.08874 -0.00001 -0.00015 0.00000 -0.00015 2.08859 A81 2.09675 -0.00000 -0.00008 0.00000 -0.00008 2.09667 A82 2.08604 -0.00000 -0.00009 0.00000 -0.00009 2.08595 A83 2.09859 0.00000 0.00004 0.00000 0.00004 2.09862 A84 2.09856 0.00000 0.00005 0.00000 0.00005 2.09861 A85 2.09777 0.00002 -0.00000 0.00000 -0.00000 2.09776 A86 2.09668 0.00000 0.00009 0.00000 0.00009 2.09677 A87 2.08873 -0.00002 -0.00008 0.00000 -0.00008 2.08865 A88 2.10897 0.00000 0.00018 0.00000 0.00018 2.10915 A89 2.08370 -0.00005 -0.00033 0.00000 -0.00033 2.08337 A90 2.09051 0.00005 0.00015 0.00000 0.00015 2.09066 A91 2.10782 0.00010 0.00075 0.00000 0.00075 2.10857 A92 2.10875 -0.00012 -0.00080 0.00000 -0.00080 2.10794 A93 2.06662 0.00002 0.00006 0.00000 0.00006 2.06668 A94 2.10918 -0.00003 -0.00020 0.00000 -0.00020 2.10898 A95 2.08309 0.00003 0.00006 0.00000 0.00006 2.08315 A96 2.09090 0.00000 0.00015 0.00000 0.00015 2.09105 A97 2.09768 0.00001 0.00020 0.00000 0.00020 2.09787 A98 2.08896 -0.00004 -0.00037 0.00000 -0.00037 2.08860 A99 2.09654 0.00003 0.00017 0.00000 0.00017 2.09671 A100 2.08603 0.00000 -0.00004 0.00000 -0.00004 2.08599 A101 2.09859 0.00000 -0.00000 0.00000 -0.00000 2.09859 A102 2.09856 -0.00000 0.00004 0.00000 0.00004 2.09860 A103 2.09776 0.00001 -0.00004 0.00000 -0.00004 2.09772 A104 2.09649 0.00003 0.00029 0.00000 0.00029 2.09678 A105 2.08893 -0.00004 -0.00025 0.00000 -0.00025 2.08868 A106 2.10909 -0.00002 0.00002 0.00000 0.00002 2.10911 A107 2.08341 -0.00002 -0.00022 0.00000 -0.00022 2.08318 A108 2.09069 0.00004 0.00020 0.00000 0.00020 2.09088 A109 2.10855 0.00002 -0.00037 0.00000 -0.00037 2.10818 A110 2.10803 -0.00005 0.00031 0.00000 0.00031 2.10834 A111 2.06660 0.00002 0.00006 0.00000 0.00006 2.06667 A112 2.10910 -0.00002 -0.00007 0.00000 -0.00007 2.10903 A113 2.08353 -0.00003 -0.00017 0.00000 -0.00017 2.08337 A114 2.09055 0.00005 0.00024 0.00000 0.00024 2.09079 A115 2.09778 0.00002 0.00003 0.00000 0.00003 2.09781 A116 2.08853 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0.00000 0.00022 -3.13544 D101 -3.13986 0.00001 0.00079 0.00000 0.00079 -3.13907 D102 0.00504 0.00002 0.00100 0.00000 0.00100 0.00604 D103 0.00225 0.00000 0.00015 0.00000 0.00015 0.00240 D104 -3.13604 0.00001 0.00037 0.00000 0.00037 -3.13567 D105 -0.00520 0.00001 0.00039 0.00000 0.00039 -0.00480 D106 3.13901 0.00001 0.00027 0.00000 0.00027 3.13928 D107 3.13329 -0.00001 -0.00026 0.00000 -0.00026 3.13303 D108 -0.00569 -0.00001 -0.00039 0.00000 -0.00039 -0.00607 D109 0.00243 -0.00000 -0.00008 0.00000 -0.00008 0.00235 D110 -3.13914 -0.00000 -0.00007 0.00000 -0.00007 -3.13921 D111 3.14140 0.00000 0.00005 0.00000 0.00005 3.14144 D112 -0.00017 0.00000 0.00006 0.00000 0.00006 -0.00012 D113 0.00261 -0.00001 -0.00019 0.00000 -0.00019 0.00242 D114 3.14130 0.00001 0.00023 0.00000 0.00023 3.14153 D115 -3.13901 -0.00001 -0.00020 0.00000 -0.00020 -3.13921 D116 -0.00031 0.00001 0.00022 0.00000 0.00022 -0.00010 D117 -0.00499 0.00001 0.00015 0.00000 0.00015 -0.00483 D118 3.13329 -0.00000 -0.00007 0.00000 -0.00007 3.13322 D119 3.13949 -0.00001 -0.00026 0.00000 -0.00026 3.13923 D120 -0.00542 -0.00001 -0.00048 0.00000 -0.00048 -0.00590 D121 -3.13914 -0.00001 -0.00096 0.00000 -0.00096 -3.14011 D122 0.00603 0.00000 -0.00062 0.00000 -0.00062 0.00541 D123 0.00344 -0.00003 -0.00115 0.00000 -0.00115 0.00229 D124 -3.13457 -0.00002 -0.00081 0.00000 -0.00081 -3.13537 D125 -3.13913 0.00001 0.00071 0.00000 0.00072 -3.13841 D126 0.00692 -0.00001 -0.00012 0.00000 -0.00012 0.00680 D127 0.00147 0.00003 0.00091 0.00000 0.00091 0.00238 D128 -3.13567 0.00001 0.00007 0.00000 0.00007 -3.13560 D129 -0.00537 0.00001 0.00066 0.00000 0.00066 -0.00471 D130 3.13840 0.00002 0.00069 0.00000 0.00069 3.13910 D131 3.13262 0.00001 0.00032 0.00000 0.00032 3.13294 D132 -0.00679 0.00001 0.00035 0.00000 0.00035 -0.00644 D133 0.00231 0.00000 0.00010 0.00000 0.00010 0.00241 D134 -3.13912 -0.00000 -0.00023 0.00000 -0.00023 -3.13936 D135 -3.14147 -0.00000 0.00007 0.00000 0.00007 -3.14140 D136 0.00028 -0.00001 -0.00026 0.00000 -0.00026 0.00002 D137 0.00256 -0.00000 -0.00034 0.00000 -0.00034 0.00222 D138 3.14150 0.00000 -0.00007 0.00000 -0.00007 3.14143 D139 -3.13919 0.00000 -0.00001 0.00000 -0.00001 -3.13920 D140 -0.00024 0.00001 0.00026 0.00000 0.00026 0.00001 D141 -0.00448 -0.00001 -0.00017 0.00000 -0.00017 -0.00465 D142 3.13264 0.00001 0.00066 0.00000 0.00066 3.13331 D143 3.13975 -0.00002 -0.00044 0.00000 -0.00044 3.13931 D144 -0.00632 0.00000 0.00040 0.00000 0.00040 -0.00592 D145 -3.13968 0.00002 0.00023 0.00000 0.00023 -3.13945 D146 0.00720 -0.00002 -0.00111 0.00000 -0.00111 0.00608 D147 0.00245 -0.00000 -0.00001 0.00000 -0.00001 0.00244 D148 -3.13386 -0.00004 -0.00135 0.00000 -0.00135 -3.13521 D149 -3.13881 -0.00001 0.00003 0.00000 0.00003 -3.13878 D150 0.00645 -0.00001 0.00043 0.00000 0.00043 0.00688 D151 0.00224 0.00001 0.00027 0.00000 0.00027 0.00251 D152 -3.13569 0.00001 0.00067 0.00000 0.00067 -3.13502 D153 -0.00490 0.00000 -0.00021 0.00000 -0.00021 -0.00511 D154 3.13922 -0.00000 -0.00005 0.00000 -0.00005 3.13917 D155 3.13139 0.00004 0.00114 0.00000 0.00114 3.13253 D156 -0.00768 0.00003 0.00129 0.00000 0.00129 -0.00639 D157 0.00260 -0.00001 0.00016 0.00000 0.00016 0.00277 D158 -3.13961 0.00001 0.00071 0.00000 0.00071 -3.13890 D159 -3.14153 0.00000 0.00001 0.00000 0.00001 -3.14152 D160 -0.00056 0.00001 0.00056 0.00000 0.00056 -0.00000 D161 0.00206 0.00001 0.00010 0.00000 0.00010 0.00215 D162 3.14118 0.00001 0.00018 0.00000 0.00018 3.14136 D163 -3.13891 -0.00000 -0.00045 0.00000 -0.00045 -3.13936 D164 0.00021 -0.00000 -0.00037 0.00000 -0.00037 -0.00016 D165 -0.00452 -0.00002 -0.00032 0.00000 -0.00032 -0.00483 D166 3.13340 -0.00001 -0.00072 0.00000 -0.00072 3.13268 D167 3.13953 -0.00001 -0.00040 0.00000 -0.00040 3.13914 D168 -0.00574 -0.00001 -0.00080 0.00000 -0.00080 -0.00654 D169 -3.14084 0.00003 0.00187 0.00000 0.00187 -3.13897 D170 0.00396 0.00003 0.00223 0.00000 0.00223 0.00619 D171 0.00210 0.00000 0.00020 0.00000 0.00020 0.00230 D172 -3.13628 0.00001 0.00056 0.00000 0.00056 -3.13572 D173 -3.13753 -0.00003 -0.00191 0.00000 -0.00191 -3.13943 D174 0.00720 -0.00001 -0.00115 0.00000 -0.00115 0.00605 D175 0.00271 -0.00001 -0.00023 0.00000 -0.00023 0.00248 D176 -3.13575 0.00001 0.00053 0.00000 0.00053 -3.13522 D177 -0.00474 0.00000 -0.00005 0.00000 -0.00005 -0.00478 D178 3.13975 -0.00001 -0.00047 0.00000 -0.00047 3.13928 D179 3.13363 -0.00000 -0.00041 0.00000 -0.00041 3.13322 D180 -0.00507 -0.00002 -0.00083 0.00000 -0.00083 -0.00590 D181 0.00252 -0.00000 -0.00007 0.00000 -0.00007 0.00245 D182 -3.13911 -0.00000 -0.00009 0.00000 -0.00009 -3.13920 D183 3.14121 0.00001 0.00035 0.00000 0.00035 3.14156 D184 -0.00043 0.00001 0.00034 0.00000 0.00034 -0.00009 D185 0.00226 -0.00000 0.00004 0.00000 0.00004 0.00229 D186 3.14116 0.00000 0.00021 0.00000 0.00021 3.14137 D187 -3.13929 -0.00000 0.00005 0.00000 0.00005 -3.13924 D188 -0.00039 0.00000 0.00022 0.00000 0.00022 -0.00016 D189 -0.00492 0.00001 0.00012 0.00000 0.00012 -0.00480 D190 3.13353 -0.00001 -0.00064 0.00000 -0.00064 3.13289 D191 3.13935 0.00000 -0.00005 0.00000 -0.00005 3.13930 D192 -0.00539 -0.00002 -0.00081 0.00000 -0.00081 -0.00620 Item Value Threshold Converged? Maximum Force 0.000240 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.021391 0.001800 NO RMS Displacement 0.004546 0.001200 NO Predicted change in Energy=-3.284242D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C42H30 Framework group C1[X(C42H30)] Deg. of freedom 210 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.075715 1.410454 0.001444 2 6 0 1.259376 0.639499 0.000624 3 6 0 1.183390 -0.771047 0.000920 4 6 0 -0.076114 -1.410514 0.001150 5 6 0 -1.259911 -0.639578 0.000916 6 6 0 -1.183926 0.771039 0.001582 7 6 0 -2.441269 1.590306 0.002787 8 6 0 -3.291042 1.603460 -1.112821 9 6 0 -4.458709 2.366245 -1.113332 10 6 0 -4.801122 3.126584 0.005858 11 6 0 -3.965250 3.119984 1.123550 12 6 0 -2.795157 2.360826 1.119961 13 1 0 -2.145507 2.366614 1.990560 14 1 0 -4.222096 3.708560 2.000573 15 1 0 -5.711931 3.719591 0.006966 16 1 0 -5.102320 2.364197 -1.989302 17 1 0 -3.035095 1.007855 -1.984380 18 6 0 -2.597985 -1.318890 -0.001936 19 6 0 -3.029409 -2.049092 -1.118844 20 6 0 -4.274139 -2.678351 -1.124517 21 6 0 -5.108722 -2.593235 -0.009049 22 6 0 -4.689564 -1.872078 1.110019 23 6 0 -3.446944 -1.238657 1.111415 24 1 0 -3.130666 -0.672097 1.982582 25 1 0 -5.331516 -1.799334 1.984189 26 1 0 -6.077946 -3.084994 -0.011791 27 1 0 -4.590419 -3.237534 -2.001359 28 1 0 -2.381441 -2.126329 -1.987266 29 6 0 -0.156624 -2.908898 0.000982 30 6 0 -0.650849 -3.601491 1.115781 31 6 0 -0.723586 -4.994325 1.117735 32 6 0 -0.307964 -5.720542 0.000641 33 6 0 0.183202 -5.042883 -1.116315 34 6 0 0.260427 -3.650242 -1.114047 35 1 0 0.651050 -3.129956 -1.983917 36 1 0 0.509707 -5.598387 -1.991741 37 1 0 -0.366393 -6.805815 0.000526 38 1 0 -1.107897 -5.511763 1.993018 39 1 0 -0.983520 -3.042315 1.985615 40 6 0 2.440803 -1.590140 0.002040 41 6 0 3.291586 -1.601393 -1.112784 42 6 0 4.459523 -2.363761 -1.113249 43 6 0 4.801164 -3.125541 0.005203 44 6 0 3.964249 -3.120828 1.122113 45 6 0 2.793879 -2.362083 1.118483 46 1 0 2.143372 -2.369329 1.988446 47 1 0 4.220499 -3.710523 1.998561 48 1 0 5.712183 -3.718224 0.006334 49 1 0 5.103971 -2.360243 -1.988594 50 1 0 3.036172 -1.004628 -1.983725 51 6 0 2.597534 1.318684 -0.001667 52 6 0 3.446166 1.237600 1.111870 53 6 0 4.688910 1.870776 1.111244 54 6 0 5.108543 2.592555 -0.007248 55 6 0 4.274294 2.678541 -1.122886 56 6 0 3.029424 2.049510 -1.117966 57 1 0 2.381752 2.127515 -1.986516 58 1 0 4.590946 3.238211 -1.999287 59 1 0 6.077866 3.084124 -0.009411 60 1 0 5.330599 1.797352 1.985548 61 1 0 3.129518 0.670493 1.982545 62 6 0 0.156736 2.908809 0.001005 63 6 0 -0.259042 3.649888 -1.114649 64 6 0 -0.181280 5.042490 -1.117345 65 6 0 0.309218 5.720344 -0.000207 66 6 0 0.723664 4.994369 1.117479 67 6 0 0.650355 3.601553 1.115951 68 1 0 0.982216 3.042478 1.986158 69 1 0 1.107508 5.511972 1.992869 70 1 0 0.368058 6.805595 -0.000662 71 1 0 -0.506836 5.597825 -1.993232 72 1 0 -0.649134 3.129413 -1.984647 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0971191 0.0970760 0.0531960 Standard basis: 6-31G(d) (6D, 7F) There are 690 symmetry adapted cartesian basis functions of A symmetry. There are 690 symmetry adapted basis functions of A symmetry. 690 basis functions, 1296 primitive gaussians, 690 cartesian basis functions 141 alpha electrons 141 beta electrons nuclear repulsion energy 4602.1554562634 Hartrees. NAtoms= 72 NActive= 72 NUniq= 72 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 690 RedAO= T EigKep= 1.37D-04 NBF= 690 NBsUse= 690 1.00D-06 EigRej= -1.00D+00 NBFU= 690 Initial guess from the checkpoint file: "/scratch/webmo-5066/610743/Gau-11051.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.965620 0.000004 -0.000077 0.259959 Ang= 30.14 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1618.55041119 A.U. after 9 cycles NFock= 9 Conv=0.73D-08 -V/T= 2.0099 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004645 0.000049905 -0.000010238 2 6 0.000005376 0.000022324 0.000039960 3 6 0.000002931 -0.000077206 0.000076166 4 6 0.000050633 0.000024360 -0.000063082 5 6 -0.000051928 0.000030151 -0.000008840 6 6 -0.000010738 -0.000047367 0.000002514 7 6 0.000006981 -0.000033823 -0.000093342 8 6 -0.000007130 -0.000046339 0.000041107 9 6 -0.000011947 0.000046486 -0.000020313 10 6 -0.000016459 -0.000010488 -0.000020347 11 6 -0.000004317 0.000004823 0.000047920 12 6 0.000000703 0.000027004 0.000036259 13 1 -0.000004727 0.000016014 0.000029904 14 1 0.000007102 0.000000612 0.000008810 15 1 0.000004732 0.000000484 0.000005813 16 1 0.000007354 -0.000002805 0.000008655 17 1 0.000020922 0.000037488 0.000032147 18 6 -0.000008104 0.000006122 0.000039069 19 6 0.000026242 -0.000014364 0.000017721 20 6 -0.000017323 -0.000005486 -0.000001458 21 6 0.000010886 -0.000009873 0.000003108 22 6 -0.000016894 -0.000014532 -0.000028558 23 6 0.000001717 0.000031036 0.000018267 24 1 0.000009858 -0.000024543 0.000004008 25 1 -0.000001793 0.000006534 0.000001767 26 1 -0.000001091 -0.000002427 0.000008328 27 1 -0.000008930 -0.000005605 -0.000000716 28 1 -0.000001473 0.000017079 -0.000022588 29 6 0.000057711 0.000030590 0.000006575 30 6 -0.000020520 0.000009940 -0.000005475 31 6 0.000005478 -0.000014321 -0.000006176 32 6 0.000014844 0.000008839 0.000005268 33 6 -0.000032838 0.000005190 -0.000007451 34 6 0.000044202 -0.000020527 0.000013677 35 1 -0.000023024 0.000000226 -0.000005412 36 1 0.000004054 -0.000005632 -0.000004204 37 1 -0.000005336 0.000000914 -0.000003004 38 1 -0.000001084 0.000004503 0.000006982 39 1 -0.000001318 -0.000021019 -0.000009157 40 6 -0.000016148 -0.000013036 0.000089548 41 6 0.000011414 -0.000037167 -0.000011659 42 6 0.000017495 0.000057123 0.000007401 43 6 0.000013857 0.000003883 0.000025187 44 6 0.000005322 -0.000022318 -0.000062466 45 6 -0.000002427 0.000005791 -0.000022023 46 1 -0.000001056 0.000016878 -0.000023460 47 1 -0.000006708 0.000000529 -0.000010153 48 1 -0.000006241 0.000000566 -0.000004845 49 1 -0.000007141 -0.000001958 -0.000006063 50 1 -0.000013880 0.000022581 -0.000024437 51 6 -0.000000797 -0.000006541 -0.000043281 52 6 -0.000005754 0.000018050 -0.000025172 53 6 0.000016184 -0.000008472 0.000031127 54 6 -0.000011437 -0.000012513 0.000000989 55 6 0.000026601 -0.000004710 -0.000002237 56 6 -0.000047642 -0.000010300 -0.000008476 57 1 0.000012491 0.000030450 0.000010082 58 1 0.000010824 -0.000007611 0.000000061 59 1 0.000001245 -0.000005999 -0.000006902 60 1 0.000003637 0.000004158 -0.000003402 61 1 -0.000017193 -0.000026158 0.000005541 62 6 -0.000021196 0.000013953 -0.000053059 63 6 -0.000037224 -0.000023243 -0.000030332 64 6 0.000022441 0.000001464 0.000001870 65 6 -0.000014050 0.000012041 -0.000008741 66 6 0.000001693 -0.000009489 0.000014660 67 6 0.000013954 0.000002440 0.000000567 68 1 -0.000003481 -0.000024365 0.000010007 69 1 0.000002639 0.000001970 -0.000007652 70 1 0.000005161 0.000000707 0.000003475 71 1 -0.000004743 -0.000003841 0.000005995 72 1 0.000022049 0.000000874 0.000004187 ------------------------------------------------------------------- Cartesian Forces: Max 0.000093342 RMS 0.000023097 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000106766 RMS 0.000022466 Search for a local minimum. Step number 56 out of a maximum of 406 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 19 20 21 22 23 24 25 26 27 29 30 31 32 33 28 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 DE= -3.86D-06 DEPred=-3.28D-06 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 1.72D-02 DXNew= 1.4142D-01 5.1467D-02 Trust test= 1.17D+00 RLast= 1.72D-02 DXMaxT set to 8.41D-02 ITU= 1 1 -1 -1 -1 -1 1 -1 1 -1 1 -1 -1 1 1 -1 -1 1 -1 1 ITU= -1 1 0 1 -1 1 -1 -1 1 1 -1 -1 1 0 1 0 1 -1 1 -1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00287 0.00290 0.00581 0.00680 0.00686 Eigenvalues --- 0.00795 0.01082 0.01180 0.01705 0.01982 Eigenvalues --- 0.02291 0.02330 0.02350 0.02545 0.02576 Eigenvalues --- 0.02604 0.02656 0.02682 0.02726 0.02731 Eigenvalues --- 0.02745 0.02756 0.02764 0.02778 0.02782 Eigenvalues --- 0.02791 0.02795 0.02800 0.02806 0.02814 Eigenvalues --- 0.02817 0.02820 0.02825 0.02825 0.02833 Eigenvalues --- 0.02838 0.02841 0.02852 0.02853 0.02854 Eigenvalues --- 0.02856 0.02860 0.02862 0.02865 0.02866 Eigenvalues --- 0.02867 0.02868 0.02869 0.02871 0.02872 Eigenvalues --- 0.02875 0.02877 0.02878 0.02883 0.02885 Eigenvalues --- 0.02886 0.02888 0.02894 0.02898 0.02910 Eigenvalues --- 0.02929 0.02955 0.02971 0.03020 0.03066 Eigenvalues --- 0.03148 0.03187 0.03526 0.04052 0.14120 Eigenvalues --- 0.14482 0.15258 0.15497 0.15619 0.15852 Eigenvalues --- 0.15879 0.15912 0.15950 0.15978 0.15988 Eigenvalues --- 0.15995 0.15997 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16001 0.16002 Eigenvalues --- 0.16003 0.16006 0.16009 0.16019 0.16023 Eigenvalues --- 0.16049 0.16094 0.16126 0.16237 0.17742 Eigenvalues --- 0.19149 0.20340 0.20571 0.21429 0.21670 Eigenvalues --- 0.21776 0.21907 0.21989 0.21992 0.22000 Eigenvalues --- 0.22003 0.22035 0.22051 0.22059 0.22242 Eigenvalues --- 0.22410 0.22843 0.23386 0.23467 0.23524 Eigenvalues --- 0.23673 0.23967 0.24625 0.24785 0.25011 Eigenvalues --- 0.25242 0.25844 0.26093 0.29004 0.31861 Eigenvalues --- 0.33082 0.33131 0.33138 0.33162 0.33176 Eigenvalues --- 0.33214 0.33225 0.33243 0.33251 0.33257 Eigenvalues --- 0.33263 0.33264 0.33269 0.33274 0.33277 Eigenvalues --- 0.33279 0.33287 0.33287 0.33296 0.33313 Eigenvalues --- 0.33325 0.33337 0.33342 0.33468 0.33512 Eigenvalues --- 0.33549 0.33682 0.34354 0.34652 0.36045 Eigenvalues --- 0.37859 0.42906 0.44655 0.45185 0.46637 Eigenvalues --- 0.49431 0.49566 0.49783 0.49845 0.49991 Eigenvalues --- 0.50187 0.50206 0.50228 0.50375 0.50387 Eigenvalues --- 0.50747 0.50809 0.51551 0.52196 0.52299 Eigenvalues --- 0.52831 0.53430 0.53984 0.54186 0.54975 Eigenvalues --- 0.55299 0.55424 0.55532 0.55770 0.55851 Eigenvalues --- 0.56188 0.56231 0.56304 0.56335 0.56422 Eigenvalues --- 0.56533 0.56624 0.56681 0.56725 0.56768 Eigenvalues --- 0.56821 0.56876 0.56909 0.57183 0.57217 Eigenvalues --- 0.57262 0.57581 0.57938 0.60073 0.65237 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 56 55 54 53 52 51 50 49 48 47 RFO step: Lambda=-2.41529745D-06. DIIS inversion failure, remove point 10. RFO-DIIS uses 9 points instead of 10 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 3 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.16782 0.00000 0.00000 0.00000 0.00000 En-DIIS coefs: 0.34560 0.00000 0.00000 0.48658 0.00000 Iteration 1 RMS(Cart)= 0.00391852 RMS(Int)= 0.00000178 Iteration 2 RMS(Cart)= 0.00000384 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66942 0.00002 -0.00008 0.00000 -0.00008 2.66934 R2 2.66950 -0.00006 -0.00001 0.00000 -0.00001 2.66949 R3 2.83562 0.00004 -0.00003 0.00000 -0.00003 2.83559 R4 2.66941 0.00007 -0.00006 0.00000 -0.00006 2.66935 R5 2.83583 -0.00002 -0.00003 0.00000 -0.00003 2.83580 R6 2.66931 0.00006 0.00004 0.00000 0.00004 2.66935 R7 2.83585 -0.00004 -0.00003 0.00000 -0.00003 2.83582 R8 2.66961 -0.00006 -0.00018 0.00000 -0.00018 2.66943 R9 2.83562 0.00003 0.00001 0.00000 0.00001 2.83563 R10 2.66955 -0.00005 -0.00010 0.00000 -0.00010 2.66945 R11 2.83580 -0.00002 -0.00001 0.00000 -0.00001 2.83578 R12 2.83592 -0.00008 -0.00006 0.00000 -0.00006 2.83586 R13 2.65025 -0.00005 0.00002 0.00000 0.00002 2.65027 R14 2.65035 -0.00011 -0.00005 0.00000 -0.00005 2.65030 R15 2.63567 0.00000 0.00001 0.00000 0.00001 2.63568 R16 2.05265 0.00005 0.00003 0.00000 0.00003 2.05269 R17 2.63747 0.00004 0.00001 0.00000 0.00001 2.63748 R18 2.05413 -0.00000 0.00000 0.00000 0.00000 2.05413 R19 2.63748 0.00004 0.00000 0.00000 0.00000 2.63748 R20 2.05384 -0.00001 -0.00000 0.00000 -0.00000 2.05384 R21 2.63578 -0.00004 -0.00003 0.00000 -0.00003 2.63575 R22 2.05412 -0.00001 -0.00000 0.00000 -0.00000 2.05412 R23 2.05279 0.00001 0.00001 0.00000 0.00001 2.05279 R24 2.65021 0.00000 -0.00002 0.00000 -0.00002 2.65018 R25 2.65015 0.00000 0.00004 0.00000 0.00004 2.65018 R26 2.63571 -0.00001 0.00001 0.00000 0.00001 2.63572 R27 2.05275 0.00001 0.00004 0.00000 0.00004 2.05279 R28 2.63753 0.00001 -0.00000 0.00000 -0.00000 2.63753 R29 2.05413 -0.00001 -0.00000 0.00000 -0.00000 2.05413 R30 2.63755 -0.00001 -0.00002 0.00000 -0.00002 2.63753 R31 2.05384 -0.00001 -0.00000 0.00000 -0.00000 2.05384 R32 2.63570 -0.00001 -0.00000 0.00000 -0.00000 2.63569 R33 2.05413 -0.00001 -0.00000 0.00000 -0.00000 2.05413 R34 2.05273 0.00001 0.00001 0.00000 0.00001 2.05274 R35 2.65015 0.00000 0.00002 0.00000 0.00002 2.65016 R36 2.65021 -0.00002 -0.00003 0.00000 -0.00003 2.65018 R37 2.63566 0.00001 0.00003 0.00000 0.00003 2.63570 R38 2.05273 0.00002 0.00004 0.00000 0.00004 2.05277 R39 2.63753 0.00001 -0.00002 0.00000 -0.00002 2.63751 R40 2.05412 -0.00000 0.00000 0.00000 0.00000 2.05413 R41 2.63754 0.00000 -0.00001 0.00000 -0.00001 2.63754 R42 2.05384 -0.00001 -0.00000 0.00000 -0.00000 2.05384 R43 2.63576 -0.00003 -0.00001 0.00000 -0.00001 2.63574 R44 2.05412 -0.00000 0.00000 0.00000 0.00000 2.05413 R45 2.05273 0.00001 0.00002 0.00000 0.00002 2.05275 R46 2.65020 -0.00002 0.00004 0.00000 0.00004 2.65023 R47 2.65034 -0.00009 -0.00003 0.00000 -0.00003 2.65031 R48 2.63566 0.00000 0.00001 0.00000 0.00001 2.63568 R49 2.05268 0.00004 0.00004 0.00000 0.00004 2.05272 R50 2.63748 0.00003 -0.00000 0.00000 -0.00000 2.63748 R51 2.05412 -0.00000 0.00000 0.00000 0.00000 2.05413 R52 2.63746 0.00005 0.00001 0.00000 0.00001 2.63748 R53 2.05384 -0.00001 -0.00000 0.00000 -0.00000 2.05384 R54 2.63579 -0.00005 -0.00004 0.00000 -0.00004 2.63576 R55 2.05413 -0.00001 -0.00000 0.00000 -0.00000 2.05413 R56 2.05281 -0.00001 -0.00000 0.00000 -0.00000 2.05281 R57 2.65014 0.00001 0.00005 0.00000 0.00005 2.65019 R58 2.65017 0.00001 0.00004 0.00000 0.00004 2.65021 R59 2.63569 -0.00002 -0.00000 0.00000 -0.00000 2.63569 R60 2.05273 0.00001 0.00000 0.00000 0.00000 2.05273 R61 2.63756 -0.00001 -0.00004 0.00000 -0.00004 2.63753 R62 2.05413 -0.00001 -0.00000 0.00000 -0.00000 2.05413 R63 2.63751 0.00001 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0.00011 0.00241 D172 -3.13572 0.00001 0.00014 0.00000 0.00014 -3.13558 D173 -3.13943 0.00000 -0.00003 0.00000 -0.00003 -3.13946 D174 0.00605 0.00000 -0.00022 0.00000 -0.00022 0.00582 D175 0.00248 -0.00001 -0.00008 0.00000 -0.00008 0.00240 D176 -3.13522 -0.00001 -0.00028 0.00000 -0.00028 -3.13550 D177 -0.00478 -0.00000 -0.00004 0.00000 -0.00004 -0.00482 D178 3.13928 -0.00000 -0.00009 0.00000 -0.00009 3.13918 D179 3.13322 -0.00000 -0.00007 0.00000 -0.00007 3.13315 D180 -0.00590 -0.00000 -0.00012 0.00000 -0.00012 -0.00603 D181 0.00245 -0.00000 -0.00006 0.00000 -0.00006 0.00239 D182 -3.13920 0.00000 -0.00002 0.00000 -0.00002 -3.13922 D183 3.14156 -0.00000 0.00000 0.00000 0.00000 3.14156 D184 -0.00009 0.00000 0.00004 0.00000 0.00004 -0.00006 D185 0.00229 0.00000 0.00008 0.00000 0.00008 0.00237 D186 3.14137 0.00001 0.00018 0.00000 0.00018 3.14155 D187 -3.13924 0.00000 0.00004 0.00000 0.00004 -3.13920 D188 -0.00016 0.00000 0.00015 0.00000 0.00015 -0.00002 D189 -0.00480 0.00000 -0.00001 0.00000 -0.00001 -0.00481 D190 3.13289 0.00000 0.00019 0.00000 0.00019 3.13307 D191 3.13930 -0.00000 -0.00011 0.00000 -0.00011 3.13919 D192 -0.00620 -0.00000 0.00008 0.00000 0.00008 -0.00612 Item Value Threshold Converged? Maximum Force 0.000107 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.019158 0.001800 NO RMS Displacement 0.003919 0.001200 NO Predicted change in Energy=-8.759068D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C42H30 Framework group C1[X(C42H30)] Deg. of freedom 210 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.431472 1.345078 0.000653 2 6 0 1.380540 0.298857 0.000712 3 6 0 0.949046 -1.046185 0.000703 4 6 0 -0.431542 -1.345022 0.000596 5 6 0 -1.380698 -0.298817 0.000700 6 6 0 -0.949202 1.046280 0.000780 7 6 0 -1.957495 2.157747 0.000934 8 6 0 -2.775992 2.384836 -1.115039 9 6 0 -3.711677 3.419142 -1.116860 10 6 0 -3.849869 4.242815 0.001366 11 6 0 -3.043189 4.025514 1.119406 12 6 0 -2.104138 2.994207 1.117076 13 1 0 -1.474215 2.835881 1.987800 14 1 0 -3.142316 4.660999 1.995700 15 1 0 -4.580284 5.047629 0.001474 16 1 0 -4.334690 3.579531 -1.993043 17 1 0 -2.679560 1.742795 -1.985894 18 6 0 -2.847380 -0.616216 0.000333 19 6 0 -3.452747 -1.211783 -1.115732 20 6 0 -4.816404 -1.504704 -1.118262 21 6 0 -5.599267 -1.212002 -0.000455 22 6 0 -5.008113 -0.621841 1.117707 23 6 0 -3.645447 -0.324412 1.115999 24 1 0 -3.193596 0.142218 1.986660 25 1 0 -5.608411 -0.389597 1.993647 26 1 0 -6.661512 -1.441923 -0.000742 27 1 0 -5.266425 -1.964340 -1.994493 28 1 0 -2.847860 -1.449802 -1.986070 29 6 0 -0.889887 -2.773859 -0.000182 30 6 0 -1.542006 -3.319493 1.115061 31 6 0 -1.966095 -4.648206 1.116097 32 6 0 -1.750372 -5.454816 -0.002319 33 6 0 -1.105008 -4.922824 -1.119697 34 6 0 -0.676604 -3.595474 -1.116525 35 1 0 -0.167997 -3.190360 -1.986686 36 1 0 -0.931788 -5.542019 -1.996141 37 1 0 -2.082538 -6.489656 -0.003129 38 1 0 -2.467734 -5.052191 1.991721 39 1 0 -1.720324 -2.695241 1.985987 40 6 0 1.957324 -2.157637 0.000801 41 6 0 2.776107 -2.384230 -1.115039 42 6 0 3.711881 -3.418456 -1.117008 43 6 0 3.849831 -4.242571 0.000920 44 6 0 3.042823 -4.025787 1.118819 45 6 0 2.103723 -2.994522 1.116662 46 1 0 1.473571 -2.836584 1.987298 47 1 0 3.141758 -4.661620 1.994885 48 1 0 4.580305 -5.047330 0.000915 49 1 0 4.335143 -3.578441 -1.993084 50 1 0 2.679810 -1.741863 -1.985692 51 6 0 2.847246 0.616182 0.000517 52 6 0 3.645259 0.324091 1.116152 53 6 0 5.007942 0.621440 1.118057 54 6 0 5.599239 1.211798 0.000079 55 6 0 4.816479 1.504770 -1.117726 56 6 0 3.452796 1.211946 -1.115363 57 1 0 2.848065 1.450206 -1.985718 58 1 0 5.266613 1.964544 -1.993830 59 1 0 6.661499 1.441655 -0.000070 60 1 0 5.608152 0.388972 1.993995 61 1 0 3.193342 -0.142730 1.986672 62 6 0 0.890003 2.773832 -0.000183 63 6 0 0.676880 3.595260 -1.116676 64 6 0 1.105382 4.922576 -1.120040 65 6 0 1.750705 5.454697 -0.002702 66 6 0 1.966278 4.648256 1.115872 67 6 0 1.542068 3.319584 1.115032 68 1 0 1.720242 2.695442 1.986063 69 1 0 2.467878 5.052353 1.991467 70 1 0 2.082959 6.489509 -0.003658 71 1 0 0.932267 5.541632 -1.996602 72 1 0 0.168290 3.190033 -1.986793 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0971063 0.0970858 0.0531995 Standard basis: 6-31G(d) (6D, 7F) There are 690 symmetry adapted cartesian basis functions of A symmetry. There are 690 symmetry adapted basis functions of A symmetry. 690 basis functions, 1296 primitive gaussians, 690 cartesian basis functions 141 alpha electrons 141 beta electrons nuclear repulsion energy 4602.1095066048 Hartrees. NAtoms= 72 NActive= 72 NUniq= 72 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 690 RedAO= T EigKep= 1.37D-04 NBF= 690 NBsUse= 690 1.00D-06 EigRej= -1.00D+00 NBFU= 690 Initial guess from the checkpoint file: "/scratch/webmo-5066/610743/Gau-11051.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.991778 0.000018 -0.000030 0.127971 Ang= 14.70 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1618.55042116 A.U. after 8 cycles NFock= 8 Conv=0.45D-08 -V/T= 2.0099 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000030339 -0.000006254 -0.000021757 2 6 -0.000031504 0.000010388 0.000044670 3 6 0.000004747 -0.000029723 0.000055782 4 6 0.000013332 0.000003785 -0.000016729 5 6 -0.000010534 0.000001839 -0.000029355 6 6 -0.000002009 -0.000022174 -0.000007755 7 6 -0.000009326 -0.000001690 -0.000057870 8 6 -0.000012112 -0.000056017 0.000030213 9 6 0.000003331 0.000029507 -0.000010831 10 6 -0.000010574 -0.000009177 -0.000032495 11 6 -0.000003749 0.000009370 0.000039836 12 6 0.000011164 0.000026113 0.000022588 13 1 0.000003731 0.000007213 0.000012424 14 1 0.000003401 0.000002753 0.000006677 15 1 0.000003518 -0.000000141 0.000005404 16 1 0.000004258 -0.000002348 0.000008264 17 1 0.000011559 0.000025015 0.000028891 18 6 0.000005479 -0.000002192 -0.000005641 19 6 0.000004619 0.000008191 0.000008843 20 6 -0.000015390 -0.000007914 0.000006604 21 6 0.000011261 0.000004931 -0.000005618 22 6 -0.000004487 -0.000019961 -0.000013009 23 6 0.000013235 0.000036371 0.000021039 24 1 -0.000005195 -0.000016507 -0.000000356 25 1 -0.000001103 0.000004527 0.000003622 26 1 -0.000002503 -0.000001130 0.000004635 27 1 -0.000007895 -0.000004553 0.000003629 28 1 -0.000003785 -0.000003601 -0.000009084 29 6 0.000063218 0.000010746 0.000011919 30 6 -0.000020210 0.000009367 0.000001749 31 6 -0.000003159 -0.000019964 0.000001697 32 6 0.000014011 0.000010789 0.000009305 33 6 -0.000021233 0.000000694 -0.000004944 34 6 0.000029445 -0.000013074 0.000012719 35 1 -0.000017700 -0.000001153 -0.000001471 36 1 -0.000001707 -0.000004671 -0.000003284 37 1 -0.000004644 0.000000696 -0.000001657 38 1 -0.000003223 0.000004863 -0.000000996 39 1 -0.000005856 -0.000001654 -0.000007186 40 6 0.000004607 0.000011959 0.000059897 41 6 0.000004175 -0.000044001 -0.000003380 42 6 0.000000850 0.000037662 0.000001024 43 6 0.000009990 0.000001617 0.000034263 44 6 0.000001069 -0.000008975 -0.000045653 45 6 -0.000009774 0.000016092 -0.000028594 46 1 -0.000004984 0.000008696 -0.000013227 47 1 -0.000003295 0.000001477 -0.000008445 48 1 -0.000003844 0.000000174 -0.000004695 49 1 -0.000004428 -0.000002652 -0.000005761 50 1 -0.000006851 0.000007124 -0.000023954 51 6 -0.000031367 0.000014586 0.000014669 52 6 -0.000001041 0.000019190 -0.000035646 53 6 0.000001935 -0.000012628 0.000017973 54 6 -0.000010016 0.000007589 0.000003024 55 6 0.000016415 -0.000012515 -0.000004447 56 6 -0.000004705 -0.000000215 -0.000005714 57 1 0.000010946 0.000005869 -0.000000530 58 1 0.000009529 -0.000006675 -0.000004139 59 1 0.000003010 -0.000002742 -0.000004343 60 1 0.000003722 0.000001408 -0.000004873 61 1 0.000004732 -0.000019402 0.000004310 62 6 -0.000049494 0.000009462 -0.000039242 63 6 -0.000034027 -0.000011554 -0.000020697 64 6 0.000018224 0.000001871 0.000003619 65 6 -0.000013846 0.000006032 -0.000009673 66 6 -0.000000241 -0.000017672 0.000001611 67 6 0.000026948 0.000007861 -0.000003865 68 1 0.000003939 -0.000002986 0.000008554 69 1 0.000004162 0.000005044 -0.000000289 70 1 0.000004793 0.000000510 0.000001323 71 1 -0.000000433 -0.000004158 0.000004325 72 1 0.000016548 -0.000001309 0.000002102 ------------------------------------------------------------------- Cartesian Forces: Max 0.000063218 RMS 0.000017079 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000081283 RMS 0.000014258 Search for a local minimum. Step number 57 out of a maximum of 406 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 19 20 21 22 23 24 25 26 27 29 30 31 32 33 28 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 DE= -9.97D-06 DEPred=-8.76D-07 R= 1.14D+01 TightC=F SS= 1.41D+00 RLast= 9.47D-03 DXNew= 1.4142D-01 2.8400D-02 Trust test= 1.14D+01 RLast= 9.47D-03 DXMaxT set to 8.41D-02 ITU= 1 1 1 -1 -1 -1 -1 1 -1 1 -1 1 -1 -1 1 1 -1 -1 1 -1 ITU= 1 -1 1 0 1 -1 1 -1 -1 1 1 -1 -1 1 0 1 0 1 -1 1 ITU= -1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00265 0.00324 0.00599 0.00634 0.00822 Eigenvalues --- 0.01019 0.01156 0.01649 0.01755 0.02000 Eigenvalues --- 0.02277 0.02350 0.02507 0.02565 0.02619 Eigenvalues --- 0.02631 0.02680 0.02717 0.02723 0.02735 Eigenvalues --- 0.02749 0.02756 0.02762 0.02778 0.02783 Eigenvalues --- 0.02794 0.02796 0.02799 0.02804 0.02814 Eigenvalues --- 0.02817 0.02821 0.02824 0.02825 0.02830 Eigenvalues --- 0.02838 0.02842 0.02851 0.02853 0.02856 Eigenvalues --- 0.02859 0.02861 0.02864 0.02865 0.02865 Eigenvalues --- 0.02866 0.02867 0.02872 0.02872 0.02874 Eigenvalues --- 0.02876 0.02878 0.02880 0.02884 0.02885 Eigenvalues --- 0.02889 0.02890 0.02894 0.02906 0.02912 Eigenvalues --- 0.02938 0.02967 0.02978 0.03023 0.03130 Eigenvalues --- 0.03166 0.03344 0.03841 0.05747 0.14220 Eigenvalues --- 0.14344 0.15309 0.15397 0.15576 0.15852 Eigenvalues --- 0.15891 0.15913 0.15948 0.15978 0.15981 Eigenvalues --- 0.15994 0.15997 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16001 0.16001 0.16001 0.16002 Eigenvalues --- 0.16003 0.16007 0.16007 0.16018 0.16024 Eigenvalues --- 0.16042 0.16072 0.16234 0.16250 0.17834 Eigenvalues --- 0.18970 0.20374 0.21026 0.21638 0.21678 Eigenvalues --- 0.21837 0.21946 0.21988 0.21995 0.22000 Eigenvalues --- 0.22003 0.22025 0.22057 0.22086 0.22359 Eigenvalues --- 0.22622 0.23050 0.23393 0.23454 0.23574 Eigenvalues --- 0.23776 0.24191 0.24597 0.24922 0.25025 Eigenvalues --- 0.25262 0.26045 0.26634 0.29851 0.31244 Eigenvalues --- 0.33036 0.33105 0.33153 0.33161 0.33176 Eigenvalues --- 0.33212 0.33216 0.33246 0.33249 0.33257 Eigenvalues --- 0.33263 0.33265 0.33268 0.33270 0.33277 Eigenvalues --- 0.33280 0.33285 0.33291 0.33295 0.33302 Eigenvalues --- 0.33325 0.33338 0.33346 0.33414 0.33503 Eigenvalues --- 0.33521 0.33649 0.34122 0.34607 0.35584 Eigenvalues --- 0.37953 0.42664 0.43708 0.44874 0.46177 Eigenvalues --- 0.49021 0.49641 0.49798 0.49908 0.50035 Eigenvalues --- 0.50168 0.50197 0.50214 0.50373 0.50419 Eigenvalues --- 0.50697 0.51277 0.51401 0.52123 0.52280 Eigenvalues --- 0.52857 0.53597 0.54093 0.54202 0.54883 Eigenvalues --- 0.55183 0.55421 0.55560 0.55702 0.56054 Eigenvalues --- 0.56182 0.56243 0.56295 0.56352 0.56388 Eigenvalues --- 0.56521 0.56583 0.56619 0.56705 0.56758 Eigenvalues --- 0.56802 0.56857 0.56911 0.57192 0.57217 Eigenvalues --- 0.57246 0.57501 0.58380 0.60028 0.66825 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 57 56 55 54 53 52 51 50 49 48 RFO step: Lambda=-1.38693940D-06. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. RFO-DIIS uses 7 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: -0.70665 -0.07673 1.00828 -0.18638 1.13344 RFO-DIIS coefs: 0.01355 -0.18551 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00218086 RMS(Int)= 0.00000120 Iteration 2 RMS(Cart)= 0.00000169 RMS(Int)= 0.00000100 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000100 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66934 0.00004 0.00020 -0.00012 0.00007 2.66941 R2 2.66949 -0.00003 -0.00017 0.00001 -0.00016 2.66933 R3 2.83559 0.00004 0.00032 -0.00016 0.00016 2.83575 R4 2.66935 0.00004 0.00018 -0.00009 0.00009 2.66944 R5 2.83580 -0.00001 -0.00012 0.00003 -0.00010 2.83570 R6 2.66935 0.00004 0.00016 -0.00012 0.00004 2.66939 R7 2.83582 -0.00003 -0.00013 0.00004 -0.00009 2.83573 R8 2.66943 0.00000 0.00009 -0.00008 0.00000 2.66943 R9 2.83563 0.00003 0.00024 -0.00012 0.00011 2.83574 R10 2.66945 -0.00002 -0.00005 -0.00003 -0.00007 2.66938 R11 2.83578 -0.00001 -0.00009 0.00000 -0.00008 2.83570 R12 2.83586 -0.00006 -0.00021 0.00008 -0.00013 2.83572 R13 2.65027 -0.00006 -0.00032 0.00016 -0.00016 2.65011 R14 2.65030 -0.00008 -0.00036 0.00014 -0.00022 2.65008 R15 2.63568 0.00000 0.00004 -0.00000 0.00004 2.63571 R16 2.05269 0.00004 0.00021 -0.00007 0.00015 2.05283 R17 2.63748 0.00003 0.00013 -0.00007 0.00006 2.63754 R18 2.05413 -0.00001 -0.00004 0.00002 -0.00002 2.05411 R19 2.63748 0.00003 0.00014 -0.00006 0.00008 2.63756 R20 2.05384 -0.00001 -0.00004 0.00001 -0.00002 2.05382 R21 2.63575 -0.00003 -0.00011 0.00003 -0.00008 2.63568 R22 2.05412 -0.00001 -0.00003 0.00001 -0.00001 2.05411 R23 2.05279 0.00000 0.00000 0.00001 0.00002 2.05281 R24 2.65018 -0.00002 -0.00012 0.00007 -0.00004 2.65014 R25 2.65018 -0.00001 -0.00012 0.00002 -0.00009 2.65009 R26 2.63572 -0.00001 -0.00006 0.00004 -0.00002 2.63570 R27 2.05279 -0.00001 -0.00001 0.00002 0.00001 2.05280 R28 2.63753 0.00000 0.00003 -0.00002 0.00001 2.63754 R29 2.05413 -0.00001 -0.00004 0.00002 -0.00002 2.05410 R30 2.63753 0.00000 0.00003 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3.13917 -0.00000 -0.00000 -0.00014 -0.00014 3.13903 D120 -0.00601 -0.00000 -0.00016 0.00012 -0.00004 -0.00604 D121 -3.13954 0.00001 0.00057 -0.00006 0.00050 -3.13904 D122 0.00580 0.00001 0.00044 -0.00017 0.00026 0.00606 D123 0.00226 0.00000 0.00040 -0.00006 0.00034 0.00260 D124 -3.13558 0.00000 0.00027 -0.00017 0.00010 -3.13548 D125 -3.13890 -0.00001 -0.00039 -0.00001 -0.00039 -3.13929 D126 0.00631 -0.00001 -0.00024 0.00003 -0.00021 0.00610 D127 0.00248 -0.00000 -0.00022 -0.00001 -0.00023 0.00225 D128 -3.13550 0.00000 -0.00007 0.00003 -0.00004 -3.13554 D129 -0.00472 -0.00000 -0.00032 0.00007 -0.00025 -0.00498 D130 3.13913 -0.00000 -0.00002 -0.00004 -0.00006 3.13907 D131 3.13310 0.00000 -0.00019 0.00018 -0.00001 3.13309 D132 -0.00623 0.00000 0.00011 0.00007 0.00018 -0.00605 D133 0.00240 -0.00000 0.00004 0.00000 0.00005 0.00245 D134 -3.13928 0.00000 0.00019 -0.00002 0.00017 -3.13911 D135 -3.14146 -0.00000 -0.00025 0.00011 -0.00015 3.14158 D136 0.00004 -0.00000 -0.00011 0.00008 -0.00003 0.00002 D137 0.00230 0.00000 0.00014 -0.00008 0.00006 0.00236 D138 3.14152 0.00000 0.00010 0.00004 0.00014 -3.14153 D139 -3.13920 -0.00000 -0.00001 -0.00005 -0.00006 -3.13926 D140 0.00002 -0.00000 -0.00005 0.00007 0.00002 0.00004 D141 -0.00478 -0.00000 -0.00005 0.00008 0.00003 -0.00475 D142 3.13317 -0.00000 -0.00019 0.00004 -0.00015 3.13302 D143 3.13918 0.00000 -0.00001 -0.00004 -0.00005 3.13913 D144 -0.00605 -0.00000 -0.00016 -0.00008 -0.00024 -0.00628 D145 -3.13902 -0.00000 -0.00039 -0.00004 -0.00043 -3.13945 D146 0.00619 -0.00000 -0.00005 -0.00001 -0.00006 0.00613 D147 0.00258 -0.00000 -0.00033 -0.00002 -0.00035 0.00223 D148 -3.13539 -0.00000 0.00001 0.00001 0.00002 -3.13537 D149 -3.13923 -0.00000 0.00022 0.00015 0.00037 -3.13886 D150 0.00626 -0.00000 -0.00019 0.00010 -0.00009 0.00616 D151 0.00235 0.00000 0.00016 0.00013 0.00029 0.00264 D152 -3.13535 -0.00000 -0.00025 0.00008 -0.00017 -3.13552 D153 -0.00501 0.00000 0.00026 -0.00005 0.00021 -0.00480 D154 3.13907 0.00000 0.00022 -0.00007 0.00016 3.13923 D155 3.13295 0.00000 -0.00008 -0.00008 -0.00016 3.13278 D156 -0.00616 0.00000 -0.00012 -0.00010 -0.00022 -0.00637 D157 0.00247 -0.00000 -0.00002 0.00002 -0.00000 0.00246 D158 -3.13907 -0.00000 -0.00023 0.00002 -0.00021 -3.13929 D159 3.14156 0.00000 0.00002 0.00003 0.00005 -3.14158 D160 0.00002 0.00000 -0.00020 0.00004 -0.00016 -0.00014 D161 0.00242 -0.00000 -0.00014 0.00009 -0.00005 0.00237 D162 3.14159 0.00000 -0.00011 -0.00002 -0.00014 3.14145 D163 -3.13922 0.00000 0.00007 0.00009 0.00016 -3.13907 D164 -0.00005 0.00000 0.00010 -0.00003 0.00007 0.00002 D165 -0.00487 -0.00000 0.00007 -0.00017 -0.00010 -0.00496 D166 3.13281 0.00000 0.00048 -0.00012 0.00037 3.13318 D167 3.13914 -0.00000 0.00004 -0.00005 -0.00001 3.13913 D168 -0.00637 0.00000 0.00045 -0.00000 0.00045 -0.00592 D169 -3.13892 -0.00000 -0.00059 0.00033 -0.00026 -3.13918 D170 0.00628 -0.00000 -0.00053 0.00008 -0.00045 0.00583 D171 0.00241 0.00000 -0.00000 0.00020 0.00020 0.00260 D172 -3.13558 0.00001 0.00006 -0.00004 0.00001 -3.13557 D173 -3.13946 0.00001 0.00059 -0.00034 0.00025 -3.13922 D174 0.00582 0.00001 0.00057 -0.00021 0.00036 0.00618 D175 0.00240 -0.00000 -0.00000 -0.00021 -0.00022 0.00218 D176 -3.13550 -0.00000 -0.00002 -0.00008 -0.00010 -3.13561 D177 -0.00482 -0.00000 0.00001 -0.00006 -0.00005 -0.00487 D178 3.13918 -0.00000 -0.00001 -0.00015 -0.00016 3.13902 D179 3.13315 -0.00000 -0.00005 0.00019 0.00014 3.13329 D180 -0.00603 -0.00000 -0.00007 0.00009 0.00002 -0.00600 D181 0.00239 -0.00000 -0.00002 -0.00007 -0.00009 0.00231 D182 -3.13922 -0.00000 0.00003 0.00001 0.00004 -3.13918 D183 3.14156 -0.00000 0.00001 0.00002 0.00003 3.14159 D184 -0.00006 -0.00000 0.00006 0.00010 0.00016 0.00010 D185 0.00237 0.00000 0.00001 0.00006 0.00007 0.00244 D186 3.14155 0.00000 0.00001 0.00008 0.00009 -3.14154 D187 -3.13920 0.00000 -0.00004 -0.00002 -0.00006 -3.13925 D188 -0.00002 -0.00000 -0.00004 -0.00000 -0.00004 -0.00006 D189 -0.00481 -0.00000 -0.00000 0.00009 0.00009 -0.00472 D190 3.13307 -0.00000 0.00002 -0.00004 -0.00003 3.13305 D191 3.13919 0.00000 -0.00000 0.00007 0.00006 3.13925 D192 -0.00612 0.00000 0.00002 -0.00007 -0.00005 -0.00616 Item Value Threshold Converged? Maximum Force 0.000081 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.014029 0.001800 NO RMS Displacement 0.002181 0.001200 NO Predicted change in Energy=-3.009404D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C42H30 Framework group C1[X(C42H30)] Deg. of freedom 210 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.716300 1.217387 -0.000384 2 6 0 0.696244 1.229111 -0.000607 3 6 0 1.412705 0.011678 -0.000444 4 6 0 0.716556 -1.217454 -0.000194 5 6 0 -0.695999 -1.229148 -0.000307 6 6 0 -1.412415 -0.011727 -0.000439 7 6 0 -2.912965 -0.024159 -0.000412 8 6 0 -3.627223 -0.483596 -1.116393 9 6 0 -5.021952 -0.492698 -1.118433 10 6 0 -5.728439 -0.047149 -0.000211 11 6 0 -5.029107 0.409883 1.117887 12 6 0 -3.634435 0.423433 1.115724 13 1 0 -3.096757 0.787906 1.986420 14 1 0 -5.569232 0.759120 1.994152 15 1 0 -6.815236 -0.056038 -0.000103 16 1 0 -5.556427 -0.850764 -1.994597 17 1 0 -3.083676 -0.839133 -1.987153 18 6 0 -1.435642 -2.534787 -0.000659 19 6 0 -1.394517 -3.382959 -1.116732 20 6 0 -2.084445 -4.595117 -1.119280 21 6 0 -2.824274 -4.984076 -0.001505 22 6 0 -2.870635 -4.150146 1.116745 23 6 0 -2.184704 -2.935728 1.115039 24 1 0 -2.231827 -2.287856 1.985715 25 1 0 -3.443671 -4.443227 1.992683 26 1 0 -3.360285 -5.929540 -0.001828 27 1 0 -2.041367 -5.236903 -1.995517 28 1 0 -0.814287 -3.090116 -1.987143 29 6 0 1.477517 -2.510811 0.000475 30 6 0 1.450171 -3.359039 1.116926 31 6 0 2.159249 -4.560077 1.119953 32 6 0 2.905175 -4.937693 0.002336 33 6 0 2.938329 -4.103484 -1.116170 34 6 0 2.233106 -2.900166 -1.114986 35 1 0 2.269729 -2.252150 -1.986060 36 1 0 3.515983 -4.387713 -1.991995 37 1 0 3.456258 -5.874451 0.003049 38 1 0 2.126437 -5.202070 1.996482 39 1 0 0.865308 -3.075330 1.987261 40 6 0 2.913256 0.024105 -0.000286 41 6 0 3.627627 0.483595 -1.116198 42 6 0 5.022347 0.492690 -1.118131 43 6 0 5.728758 0.047176 0.000158 44 6 0 5.029334 -0.409835 1.118208 45 6 0 3.634663 -0.423475 1.115893 46 1 0 3.096946 -0.787991 1.986533 47 1 0 5.569378 -0.759004 1.994549 48 1 0 6.815556 0.056088 0.000357 49 1 0 5.556881 0.850722 -1.994274 50 1 0 3.084171 0.839180 -1.986978 51 6 0 1.435647 2.534887 -0.000992 52 6 0 2.184216 2.936139 1.114914 53 6 0 2.869830 4.150748 1.116724 54 6 0 2.823594 4.984552 -0.001618 55 6 0 2.084254 4.595266 -1.119619 56 6 0 1.394676 3.382923 -1.117174 57 1 0 0.814828 3.089809 -1.987756 58 1 0 2.041274 5.236978 -1.995913 59 1 0 3.359303 5.930188 -0.001845 60 1 0 3.442522 4.444068 1.992806 61 1 0 2.231276 2.288334 1.985649 62 6 0 -1.477438 2.510644 0.000437 63 6 0 -2.233137 2.900037 -1.114937 64 6 0 -2.938507 4.103273 -1.115926 65 6 0 -2.905388 4.937345 0.002679 66 6 0 -2.159374 4.559673 1.120217 67 6 0 -1.450153 3.358718 1.116999 68 1 0 -0.865229 3.074950 1.987273 69 1 0 -2.126578 5.201575 1.996814 70 1 0 -3.456575 5.874042 0.003537 71 1 0 -3.516244 4.387548 -1.991682 72 1 0 -2.269689 2.252138 -1.986100 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0971053 0.0970928 0.0532025 Standard basis: 6-31G(d) (6D, 7F) There are 690 symmetry adapted cartesian basis functions of A symmetry. There are 690 symmetry adapted basis functions of A symmetry. 690 basis functions, 1296 primitive gaussians, 690 cartesian basis functions 141 alpha electrons 141 beta electrons nuclear repulsion energy 4602.1667624214 Hartrees. NAtoms= 72 NActive= 72 NUniq= 72 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 690 RedAO= T EigKep= 1.37D-04 NBF= 690 NBsUse= 690 1.00D-06 EigRej= -1.00D+00 NBFU= 690 Initial guess from the checkpoint file: "/scratch/webmo-5066/610743/Gau-11051.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.912628 0.000014 0.000001 -0.408791 Ang= 48.26 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1618.55040042 A.U. after 7 cycles NFock= 7 Conv=0.73D-08 -V/T= 2.0099 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000026182 0.000005568 -0.000016052 2 6 -0.000008472 0.000019069 -0.000011228 3 6 -0.000015506 0.000002144 -0.000008231 4 6 0.000022491 0.000007130 0.000002412 5 6 0.000016250 0.000038745 0.000001790 6 6 0.000017707 -0.000006565 -0.000008771 7 6 0.000007783 -0.000007954 0.000010329 8 6 -0.000009965 0.000020064 0.000004300 9 6 0.000005876 -0.000002964 0.000016618 10 6 -0.000003313 -0.000003680 -0.000004696 11 6 0.000016199 -0.000010744 -0.000012164 12 6 -0.000025248 -0.000009532 -0.000024637 13 1 -0.000000481 0.000017964 0.000001617 14 1 -0.000001754 -0.000001229 -0.000000068 15 1 -0.000002838 0.000000487 -0.000001636 16 1 -0.000000602 0.000002391 0.000000076 17 1 0.000006714 -0.000018588 -0.000008132 18 6 -0.000003570 -0.000000876 0.000019339 19 6 -0.000013519 -0.000007517 -0.000006922 20 6 0.000003240 0.000006503 0.000007550 21 6 0.000015218 -0.000010277 0.000007428 22 6 -0.000000962 0.000016482 -0.000000556 23 6 0.000004191 -0.000015473 -0.000029151 24 1 0.000007120 0.000003021 0.000005687 25 1 0.000000272 -0.000001718 -0.000002231 26 1 -0.000001193 0.000000352 -0.000004301 27 1 0.000001703 0.000001038 0.000000453 28 1 0.000006591 -0.000005962 0.000001199 29 6 0.000010402 -0.000008417 0.000023864 30 6 0.000012260 -0.000007338 -0.000021645 31 6 0.000011804 0.000000680 0.000021472 32 6 -0.000004607 -0.000001758 0.000002762 33 6 -0.000004847 -0.000006405 0.000001014 34 6 -0.000018431 0.000002615 -0.000028180 35 1 -0.000006026 -0.000008373 0.000002332 36 1 -0.000000887 0.000000682 0.000003065 37 1 0.000002440 0.000000359 -0.000002019 38 1 0.000002172 -0.000001983 -0.000003141 39 1 -0.000009114 0.000010451 -0.000004306 40 6 -0.000018759 0.000008873 -0.000003961 41 6 0.000014823 0.000002276 -0.000016084 42 6 -0.000005785 -0.000007272 -0.000009053 43 6 0.000002069 -0.000004113 0.000003538 44 6 -0.000015042 0.000001613 0.000015285 45 6 0.000022941 -0.000006732 0.000023214 46 1 0.000003044 0.000008924 -0.000011806 47 1 0.000003447 -0.000000955 0.000001013 48 1 0.000002519 0.000000515 0.000000950 49 1 -0.000000902 0.000001236 0.000000202 50 1 -0.000008383 -0.000008183 0.000006301 51 6 0.000017019 -0.000008662 -0.000003948 52 6 -0.000007401 -0.000004231 0.000051250 53 6 0.000008664 0.000015764 -0.000007837 54 6 -0.000017537 -0.000003910 -0.000009354 55 6 -0.000012273 -0.000005686 -0.000000226 56 6 0.000024473 -0.000003011 -0.000001397 57 1 -0.000008555 -0.000007787 0.000001245 58 1 -0.000000468 0.000003354 -0.000000837 59 1 0.000002671 0.000002232 0.000005016 60 1 -0.000000594 -0.000002467 0.000001785 61 1 -0.000009392 0.000002748 -0.000009191 62 6 -0.000016836 0.000002992 -0.000007085 63 6 0.000014096 0.000009366 0.000032950 64 6 0.000009186 -0.000003419 0.000000361 65 6 0.000002290 -0.000006100 -0.000003075 66 6 -0.000012660 -0.000003840 -0.000019280 67 6 -0.000016627 -0.000002524 0.000022836 68 1 0.000008907 0.000010442 0.000001918 69 1 -0.000000965 -0.000001421 0.000002680 70 1 -0.000002370 0.000001541 0.000001595 71 1 0.000001265 -0.000000174 -0.000002777 72 1 0.000004218 -0.000009782 -0.000001470 ------------------------------------------------------------------- Cartesian Forces: Max 0.000051250 RMS 0.000011078 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000054793 RMS 0.000010247 Search for a local minimum. Step number 58 out of a maximum of 406 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 19 20 21 22 23 24 25 26 27 29 30 31 32 33 28 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 DE= 2.07D-05 DEPred=-3.01D-07 R=-6.89D+01 Trust test=-6.89D+01 RLast= 4.92D-03 DXMaxT set to 5.00D-02 ITU= -1 1 1 1 -1 -1 -1 -1 1 -1 1 -1 1 -1 -1 1 1 -1 -1 1 ITU= -1 1 -1 1 0 1 -1 1 -1 -1 1 1 -1 -1 1 0 1 0 1 -1 ITU= 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00052 0.00337 0.00627 0.00682 0.00825 Eigenvalues --- 0.01103 0.01322 0.01605 0.01697 0.02074 Eigenvalues --- 0.02304 0.02322 0.02508 0.02549 0.02572 Eigenvalues --- 0.02636 0.02653 0.02688 0.02730 0.02738 Eigenvalues --- 0.02747 0.02766 0.02775 0.02781 0.02785 Eigenvalues --- 0.02788 0.02798 0.02801 0.02804 0.02816 Eigenvalues --- 0.02819 0.02822 0.02825 0.02830 0.02835 Eigenvalues --- 0.02843 0.02846 0.02851 0.02854 0.02855 Eigenvalues --- 0.02860 0.02861 0.02864 0.02865 0.02867 Eigenvalues --- 0.02868 0.02869 0.02872 0.02872 0.02877 Eigenvalues --- 0.02877 0.02881 0.02883 0.02886 0.02888 Eigenvalues --- 0.02891 0.02895 0.02899 0.02909 0.02927 Eigenvalues --- 0.02945 0.02993 0.03047 0.03069 0.03160 Eigenvalues --- 0.03325 0.03637 0.03889 0.04176 0.13862 Eigenvalues --- 0.14682 0.15302 0.15590 0.15631 0.15774 Eigenvalues --- 0.15901 0.15902 0.15959 0.15969 0.15982 Eigenvalues --- 0.15992 0.15993 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16002 Eigenvalues --- 0.16003 0.16007 0.16009 0.16010 0.16023 Eigenvalues --- 0.16045 0.16083 0.16247 0.16568 0.18143 Eigenvalues --- 0.18757 0.20269 0.20689 0.21162 0.21788 Eigenvalues --- 0.21841 0.21964 0.21991 0.21997 0.22002 Eigenvalues --- 0.22006 0.22029 0.22069 0.22120 0.22342 Eigenvalues --- 0.22798 0.23300 0.23427 0.23506 0.23530 Eigenvalues --- 0.23808 0.24086 0.24585 0.24963 0.25074 Eigenvalues --- 0.25266 0.25910 0.26667 0.27252 0.31906 Eigenvalues --- 0.33069 0.33130 0.33148 0.33162 0.33177 Eigenvalues --- 0.33215 0.33221 0.33245 0.33254 0.33258 Eigenvalues --- 0.33263 0.33264 0.33268 0.33275 0.33277 Eigenvalues --- 0.33278 0.33285 0.33287 0.33296 0.33304 Eigenvalues --- 0.33329 0.33338 0.33351 0.33420 0.33494 Eigenvalues --- 0.33537 0.33701 0.34630 0.34821 0.36494 Eigenvalues --- 0.38158 0.42489 0.44788 0.45362 0.47241 Eigenvalues --- 0.48748 0.49554 0.49710 0.49893 0.50017 Eigenvalues --- 0.50051 0.50191 0.50250 0.50373 0.50495 Eigenvalues --- 0.50777 0.51239 0.51815 0.52081 0.52427 Eigenvalues --- 0.53034 0.53431 0.53972 0.54280 0.54974 Eigenvalues --- 0.55225 0.55353 0.55468 0.55853 0.55935 Eigenvalues --- 0.56172 0.56237 0.56268 0.56403 0.56424 Eigenvalues --- 0.56515 0.56651 0.56656 0.56704 0.56753 Eigenvalues --- 0.56824 0.56906 0.57071 0.57161 0.57230 Eigenvalues --- 0.57412 0.57482 0.57702 0.59939 0.63811 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 58 57 56 55 54 53 52 51 50 49 RFO step: Lambda=-7.94044811D-07. DIIS inversion failure, remove point 10. RFO-DIIS uses 9 points instead of 10 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations DidBck=F Rises=T En-DIIS coefs: 1.00000 0.00000 0.00000 0.00000 0.00000 En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00897872 RMS(Int)= 0.00001554 Iteration 2 RMS(Cart)= 0.00002775 RMS(Int)= 0.00000031 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66941 0.00001 0.00000 -0.00068 -0.00068 2.66874 R2 2.66933 0.00005 0.00000 -0.00022 -0.00022 2.66911 R3 2.83575 -0.00000 0.00000 -0.00046 -0.00046 2.83529 R4 2.66944 -0.00000 0.00000 0.00006 0.00006 2.66950 R5 2.83570 0.00002 0.00000 -0.00042 -0.00042 2.83528 R6 2.66939 0.00002 0.00000 0.00008 0.00008 2.66947 R7 2.83573 0.00001 0.00000 -0.00001 -0.00001 2.83571 R8 2.66943 0.00000 0.00000 -0.00048 -0.00048 2.66895 R9 2.83574 -0.00001 0.00000 -0.00041 -0.00041 2.83533 R10 2.66938 0.00004 0.00000 -0.00004 -0.00004 2.66934 R11 2.83570 0.00002 0.00000 -0.00037 -0.00037 2.83533 R12 2.83572 0.00002 0.00000 0.00009 0.00009 2.83581 R13 2.65011 -0.00000 0.00000 0.00023 0.00023 2.65034 R14 2.65008 0.00002 0.00000 0.00031 0.00031 2.65039 R15 2.63571 -0.00001 0.00000 -0.00000 -0.00000 2.63571 R16 2.05283 -0.00002 0.00000 0.00013 0.00013 2.05296 R17 2.63754 0.00001 0.00000 -0.00008 -0.00008 2.63746 R18 2.05411 0.00000 0.00000 0.00004 0.00004 2.05414 R19 2.63756 -0.00000 0.00000 -0.00006 -0.00006 2.63750 R20 2.05382 0.00000 0.00000 -0.00000 -0.00000 2.05382 R21 2.63568 0.00001 0.00000 -0.00003 -0.00003 2.63565 R22 2.05411 0.00000 0.00000 0.00001 0.00001 2.05412 R23 2.05281 -0.00001 0.00000 0.00031 0.00031 2.05312 R24 2.65014 -0.00000 0.00000 0.00021 0.00021 2.65035 R25 2.65009 0.00002 0.00000 0.00014 0.00014 2.65023 R26 2.63570 0.00000 0.00000 0.00006 0.00006 2.63576 R27 2.05280 -0.00001 0.00000 0.00044 0.00044 2.05324 R28 2.63754 0.00000 0.00000 0.00002 0.00002 2.63756 R29 2.05410 0.00000 0.00000 -0.00001 -0.00001 2.05410 R30 2.63755 -0.00000 0.00000 -0.00006 -0.00006 2.63749 R31 2.05382 0.00000 0.00000 0.00001 0.00001 2.05383 R32 2.63569 0.00001 0.00000 -0.00019 -0.00019 2.63550 R33 2.05410 0.00000 0.00000 0.00001 0.00001 2.05411 R34 2.05280 -0.00001 0.00000 0.00000 0.00000 2.05280 R35 2.65014 0.00000 0.00000 0.00048 0.00048 2.65062 R36 2.65018 -0.00003 0.00000 0.00035 0.00035 2.65053 R37 2.63567 0.00001 0.00000 -0.00009 -0.00009 2.63559 R38 2.05280 -0.00000 0.00000 0.00031 0.00031 2.05311 R39 2.63755 -0.00000 0.00000 -0.00021 -0.00021 2.63734 R40 2.05410 0.00000 0.00000 -0.00002 -0.00002 2.05408 R41 2.63755 0.00001 0.00000 -0.00010 -0.00010 2.63744 R42 2.05382 0.00000 0.00000 0.00002 0.00002 2.05384 R43 2.63569 0.00000 0.00000 0.00001 0.00001 2.63570 R44 2.05411 0.00000 0.00000 -0.00001 -0.00001 2.05409 R45 2.05280 -0.00000 0.00000 0.00004 0.00004 2.05284 R46 2.65015 -0.00002 0.00000 0.00047 0.00047 2.65061 R47 2.65007 0.00002 0.00000 0.00051 0.00051 2.65059 R48 2.63570 -0.00000 0.00000 -0.00004 -0.00004 2.63566 R49 2.05281 -0.00001 0.00000 0.00006 0.00006 2.05287 R50 2.63755 0.00001 0.00000 -0.00012 -0.00012 2.63744 R51 2.05411 0.00000 0.00000 0.00003 0.00003 2.05414 R52 2.63757 -0.00001 0.00000 -0.00002 -0.00002 2.63754 R53 2.05382 0.00000 0.00000 0.00001 0.00001 2.05382 R54 2.63568 0.00001 0.00000 -0.00012 -0.00012 2.63555 R55 2.05411 0.00000 0.00000 -0.00000 -0.00000 2.05410 R56 2.05279 -0.00000 0.00000 0.00017 0.00017 2.05296 R57 2.65007 0.00003 0.00000 0.00012 0.00012 2.65019 R58 2.65014 -0.00001 0.00000 0.00049 0.00049 2.65063 R59 2.63571 0.00000 0.00000 -0.00010 -0.00010 2.63561 R60 2.05281 -0.00001 0.00000 0.00001 0.00001 2.05282 R61 2.63754 0.00000 0.00000 -0.00017 -0.00017 2.63737 R62 2.05410 0.00000 0.00000 -0.00001 -0.00001 2.05410 R63 2.63757 -0.00001 0.00000 0.00021 0.00021 2.63777 R64 2.05382 0.00000 0.00000 0.00003 0.00003 2.05385 R65 2.63568 0.00001 0.00000 -0.00011 -0.00011 2.63557 R66 2.05410 0.00000 0.00000 -0.00003 -0.00003 2.05407 R67 2.05281 -0.00001 0.00000 0.00037 0.00037 2.05319 R68 2.65018 -0.00003 0.00000 0.00021 0.00021 2.65039 R69 2.65012 0.00001 0.00000 0.00045 0.00045 2.65057 R70 2.63569 -0.00000 0.00000 0.00008 0.00008 2.63578 R71 2.05280 -0.00000 0.00000 0.00001 0.00001 2.05281 R72 2.63754 0.00001 0.00000 -0.00020 -0.00020 2.63734 R73 2.05411 0.00000 0.00000 -0.00002 -0.00002 2.05409 R74 2.63755 0.00000 0.00000 -0.00014 -0.00014 2.63740 R75 2.05382 0.00000 0.00000 0.00002 0.00002 2.05384 R76 2.63568 0.00001 0.00000 -0.00017 -0.00017 2.63551 R77 2.05410 0.00000 0.00000 -0.00000 -0.00000 2.05410 R78 2.05280 -0.00000 0.00000 0.00034 0.00034 2.05314 A1 2.09441 -0.00000 0.00000 -0.00018 -0.00018 2.09422 A2 2.09445 -0.00002 0.00000 0.00058 0.00057 2.09502 A3 2.09433 0.00003 0.00000 -0.00039 -0.00039 2.09393 A4 2.09442 -0.00000 0.00000 0.00055 0.00055 2.09497 A5 2.09433 0.00001 0.00000 -0.00072 -0.00072 2.09361 A6 2.09443 -0.00001 0.00000 0.00018 0.00018 2.09461 A7 2.09434 0.00001 0.00000 -0.00042 -0.00042 2.09392 A8 2.09444 -0.00001 0.00000 0.00002 0.00002 2.09446 A9 2.09441 -0.00000 0.00000 0.00040 0.00040 2.09480 A10 2.09440 0.00001 0.00000 -0.00014 -0.00014 2.09426 A11 2.09445 -0.00001 0.00000 0.00040 0.00040 2.09485 A12 2.09434 0.00001 0.00000 -0.00026 -0.00026 2.09407 A13 2.09442 -0.00001 0.00000 0.00038 0.00038 2.09479 A14 2.09450 -0.00003 0.00000 0.00045 0.00045 2.09495 A15 2.09427 0.00003 0.00000 -0.00083 -0.00083 2.09344 A16 2.09438 -0.00001 0.00000 -0.00018 -0.00018 2.09420 A17 2.09439 0.00000 0.00000 0.00040 0.00040 2.09479 A18 2.09441 0.00000 0.00000 -0.00022 -0.00022 2.09419 A19 2.10831 -0.00001 0.00000 -0.00038 -0.00038 2.10793 A20 2.10810 0.00003 0.00000 0.00049 0.00049 2.10859 A21 2.06678 -0.00001 0.00000 -0.00011 -0.00011 2.06666 A22 2.10902 0.00000 0.00000 -0.00008 -0.00008 2.10893 A23 2.08318 0.00000 0.00000 0.00030 0.00030 2.08348 A24 2.09098 -0.00000 0.00000 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2.09779 -0.00000 0.00000 -0.00001 -0.00001 2.09778 A44 2.08863 0.00000 0.00000 0.00007 0.00007 2.08870 A45 2.09676 0.00000 0.00000 -0.00006 -0.00006 2.09670 A46 2.08603 -0.00001 0.00000 0.00011 0.00011 2.08614 A47 2.09857 0.00000 0.00000 -0.00008 -0.00008 2.09849 A48 2.09858 0.00000 0.00000 -0.00003 -0.00003 2.09855 A49 2.09777 0.00001 0.00000 -0.00005 -0.00005 2.09772 A50 2.09676 -0.00001 0.00000 -0.00014 -0.00014 2.09662 A51 2.08865 -0.00000 0.00000 0.00020 0.00020 2.08885 A52 2.10901 -0.00000 0.00000 0.00010 0.00010 2.10910 A53 2.08326 -0.00000 0.00000 0.00012 0.00012 2.08338 A54 2.09091 0.00000 0.00000 -0.00022 -0.00022 2.09070 A55 2.10804 0.00002 0.00000 -0.00073 -0.00073 2.10732 A56 2.10848 -0.00004 0.00000 0.00106 0.00106 2.10954 A57 2.06666 0.00001 0.00000 -0.00034 -0.00034 2.06633 A58 2.10907 -0.00000 0.00000 0.00002 0.00002 2.10909 A59 2.08331 -0.00001 0.00000 0.00099 0.00099 2.08430 A60 2.09080 0.00002 0.00000 -0.00101 -0.00101 2.08979 A61 2.09780 -0.00001 0.00000 0.00012 0.00012 2.09792 A62 2.08863 0.00000 0.00000 0.00001 0.00001 2.08864 A63 2.09676 0.00001 0.00000 -0.00013 -0.00013 2.09662 A64 2.08597 0.00000 0.00000 0.00009 0.00009 2.08606 A65 2.09862 -0.00000 0.00000 -0.00002 -0.00002 2.09860 A66 2.09860 -0.00000 0.00000 -0.00007 -0.00007 2.09853 A67 2.09782 0.00000 0.00000 -0.00006 -0.00006 2.09776 A68 2.09675 -0.00000 0.00000 -0.00001 -0.00001 2.09674 A69 2.08861 -0.00000 0.00000 0.00007 0.00007 2.08868 A70 2.10903 -0.00001 0.00000 0.00016 0.00016 2.10919 A71 2.08329 -0.00000 0.00000 0.00037 0.00037 2.08366 A72 2.09086 0.00001 0.00000 -0.00052 -0.00053 2.09034 A73 2.10831 -0.00001 0.00000 -0.00040 -0.00040 2.10791 A74 2.10813 0.00002 0.00000 0.00088 0.00088 2.10901 A75 2.06674 -0.00000 0.00000 -0.00048 -0.00048 2.06626 A76 2.10903 -0.00000 0.00000 0.00012 0.00012 2.10915 A77 2.08318 0.00000 0.00000 0.00054 0.00054 2.08372 A78 2.09096 -0.00000 0.00000 -0.00065 -0.00065 2.09031 A79 2.09777 0.00001 0.00000 0.00013 0.00013 2.09789 A80 2.08864 -0.00000 0.00000 0.00009 0.00009 2.08873 A81 2.09677 -0.00000 0.00000 -0.00021 -0.00021 2.09656 A82 2.08599 -0.00000 0.00000 -0.00000 -0.00000 2.08599 A83 2.09860 0.00000 0.00000 -0.00003 -0.00003 2.09856 A84 2.09860 0.00000 0.00000 0.00004 0.00004 2.09863 A85 2.09782 -0.00001 0.00000 -0.00001 -0.00001 2.09781 A86 2.09674 0.00000 0.00000 -0.00013 -0.00013 2.09660 A87 2.08863 0.00000 0.00000 0.00014 0.00014 2.08877 A88 2.10901 0.00000 0.00000 0.00025 0.00025 2.10926 A89 2.08332 -0.00002 0.00000 0.00047 0.00047 2.08379 A90 2.09085 0.00001 0.00000 -0.00073 -0.00073 2.09012 A91 2.10807 0.00005 0.00000 -0.00088 -0.00088 2.10719 A92 2.10832 -0.00004 0.00000 0.00123 0.00123 2.10955 A93 2.06679 -0.00002 0.00000 -0.00035 -0.00035 2.06645 A94 2.10900 -0.00000 0.00000 0.00033 0.00033 2.10933 A95 2.08326 -0.00000 0.00000 0.00016 0.00016 2.08342 A96 2.09091 0.00000 0.00000 -0.00049 -0.00049 2.09042 A97 2.09776 0.00001 0.00000 -0.00011 -0.00011 2.09765 A98 2.08866 -0.00001 0.00000 0.00029 0.00029 2.08896 A99 2.09676 -0.00001 0.00000 -0.00018 -0.00018 2.09658 A100 2.08604 -0.00001 0.00000 0.00008 0.00008 2.08612 A101 2.09858 0.00000 0.00000 -0.00004 -0.00004 2.09854 A102 2.09856 0.00000 0.00000 -0.00004 -0.00004 2.09853 A103 2.09778 0.00000 0.00000 0.00000 0.00000 2.09778 A104 2.09675 0.00000 0.00000 -0.00018 -0.00018 2.09657 A105 2.08865 -0.00000 0.00000 0.00017 0.00017 2.08883 A106 2.10898 0.00001 0.00000 0.00005 0.00005 2.10903 A107 2.08321 -0.00000 0.00000 0.00022 0.00022 2.08343 A108 2.09099 -0.00001 0.00000 -0.00027 -0.00027 2.09072 A109 2.10851 -0.00004 0.00000 0.00101 0.00101 2.10952 A110 2.10801 0.00003 0.00000 -0.00080 -0.00080 2.10721 A111 2.06667 0.00001 0.00000 -0.00021 -0.00021 2.06646 A112 2.10902 -0.00000 0.00000 0.00008 0.00008 2.10910 A113 2.08328 -0.00000 0.00000 0.00040 0.00040 2.08368 A114 2.09088 0.00001 0.00000 -0.00048 -0.00048 2.09040 A115 2.09782 0.00000 0.00000 -0.00005 -0.00005 2.09777 A116 2.08861 -0.00000 0.00000 0.00001 0.00001 2.08863 A117 2.09675 -0.00000 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1.95795 D10 -1.18460 0.00001 0.00000 0.00171 0.00171 -1.18290 D11 -1.18481 0.00001 0.00000 -0.00283 -0.00283 -1.18764 D12 1.95658 0.00002 0.00000 -0.00188 -0.00188 1.95470 D13 0.00011 0.00000 0.00000 -0.00117 -0.00117 -0.00106 D14 -3.14129 -0.00000 0.00000 -0.00197 -0.00197 3.13993 D15 -3.14150 0.00001 0.00000 -0.00169 -0.00169 3.14000 D16 0.00029 0.00001 0.00000 -0.00249 -0.00249 -0.00220 D17 1.95684 0.00002 0.00000 0.00367 0.00367 1.96051 D18 -1.18484 0.00002 0.00000 0.00404 0.00404 -1.18080 D19 -1.18473 0.00001 0.00000 0.00419 0.00419 -1.18054 D20 1.95677 0.00001 0.00000 0.00456 0.00456 1.96133 D21 0.00016 0.00000 0.00000 0.00066 0.00066 0.00082 D22 -3.14121 -0.00000 0.00000 0.00126 0.00126 -3.13995 D23 3.14156 0.00001 0.00000 0.00145 0.00145 -3.14017 D24 0.00019 0.00000 0.00000 0.00206 0.00206 0.00225 D25 -1.18470 0.00002 0.00000 0.00874 0.00873 -1.17596 D26 1.95684 0.00002 0.00000 0.00994 0.00994 1.96679 D27 1.95709 0.00001 0.00000 0.00794 0.00794 1.96503 D28 -1.18455 0.00002 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-1.17999 D47 -1.18493 0.00002 0.00000 0.00643 0.00643 -1.17850 D48 1.95666 0.00002 0.00000 0.00662 0.00662 1.96328 D49 -3.13905 -0.00000 0.00000 -0.00068 -0.00068 -3.13973 D50 0.00605 0.00001 0.00000 0.00085 0.00085 0.00690 D51 0.00255 -0.00000 0.00000 -0.00087 -0.00087 0.00168 D52 -3.13554 0.00000 0.00000 0.00067 0.00067 -3.13488 D53 -3.13938 0.00001 0.00000 -0.00055 -0.00055 -3.13992 D54 0.00605 0.00000 0.00000 0.00124 0.00124 0.00729 D55 0.00221 0.00001 0.00000 -0.00036 -0.00036 0.00186 D56 -3.13555 0.00001 0.00000 0.00143 0.00143 -3.13411 D57 -0.00489 0.00000 0.00000 0.00133 0.00133 -0.00357 D58 3.13916 0.00000 0.00000 0.00066 0.00066 3.13981 D59 3.13318 -0.00001 0.00000 -0.00021 -0.00021 3.13297 D60 -0.00595 -0.00001 0.00000 -0.00089 -0.00089 -0.00684 D61 0.00243 -0.00000 0.00000 -0.00054 -0.00054 0.00189 D62 -3.13914 -0.00000 0.00000 -0.00070 -0.00070 -3.13984 D63 3.14155 -0.00000 0.00000 0.00014 0.00013 -3.14150 D64 -0.00002 -0.00000 0.00000 -0.00003 -0.00003 -0.00004 D65 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0.00000 -0.00095 -0.00095 3.13222 D84 -0.00597 -0.00000 0.00000 -0.00015 -0.00015 -0.00612 D85 0.00235 0.00000 0.00000 0.00085 0.00085 0.00320 D86 -3.13911 -0.00000 0.00000 0.00071 0.00071 -3.13840 D87 3.14148 0.00000 0.00000 0.00004 0.00004 3.14152 D88 0.00002 -0.00000 0.00000 -0.00010 -0.00010 -0.00008 D89 0.00251 -0.00000 0.00000 -0.00090 -0.00090 0.00161 D90 -3.14153 -0.00000 0.00000 0.00041 0.00041 -3.14112 D91 -3.13922 -0.00000 0.00000 -0.00076 -0.00076 -3.13998 D92 -0.00007 0.00000 0.00000 0.00055 0.00055 0.00048 D93 -0.00483 0.00000 0.00000 0.00044 0.00044 -0.00439 D94 3.13283 0.00001 0.00000 0.00037 0.00037 3.13321 D95 3.13919 -0.00000 0.00000 -0.00086 -0.00086 3.13833 D96 -0.00633 0.00000 0.00000 -0.00093 -0.00093 -0.00726 D97 -3.13921 0.00001 0.00000 -0.00161 -0.00161 -3.14083 D98 0.00619 0.00000 0.00000 -0.00098 -0.00098 0.00521 D99 0.00221 0.00001 0.00000 0.00004 0.00004 0.00225 D100 -3.13557 0.00000 0.00000 0.00067 0.00067 -3.13490 D101 -3.13918 -0.00001 0.00000 0.00272 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-0.00107 3.13795 D120 -0.00604 -0.00000 0.00000 0.00054 0.00054 -0.00551 D121 -3.13904 -0.00000 0.00000 0.00030 0.00030 -3.13874 D122 0.00606 0.00000 0.00000 0.00060 0.00060 0.00666 D123 0.00260 -0.00000 0.00000 -0.00088 -0.00088 0.00172 D124 -3.13548 0.00000 0.00000 -0.00058 -0.00058 -3.13606 D125 -3.13929 0.00000 0.00000 -0.00149 -0.00149 -3.14079 D126 0.00610 0.00000 0.00000 0.00076 0.00076 0.00686 D127 0.00225 0.00000 0.00000 -0.00032 -0.00032 0.00193 D128 -3.13554 0.00001 0.00000 0.00194 0.00194 -3.13360 D129 -0.00498 0.00000 0.00000 0.00124 0.00124 -0.00373 D130 3.13907 0.00000 0.00000 0.00009 0.00009 3.13916 D131 3.13309 -0.00001 0.00000 0.00094 0.00094 3.13404 D132 -0.00605 -0.00001 0.00000 -0.00021 -0.00021 -0.00626 D133 0.00245 -0.00000 0.00000 -0.00040 -0.00040 0.00205 D134 -3.13911 -0.00000 0.00000 -0.00060 -0.00060 -3.13971 D135 3.14158 -0.00000 0.00000 0.00077 0.00077 -3.14084 D136 0.00002 -0.00000 0.00000 0.00057 0.00057 0.00058 D137 0.00236 0.00000 0.00000 -0.00079 -0.00079 0.00158 D138 -3.14153 -0.00000 0.00000 -0.00010 -0.00010 3.14155 D139 -3.13926 0.00000 0.00000 -0.00059 -0.00059 -3.13985 D140 0.00004 -0.00000 0.00000 0.00010 0.00010 0.00013 D141 -0.00475 -0.00000 0.00000 0.00115 0.00115 -0.00360 D142 3.13302 -0.00000 0.00000 -0.00111 -0.00111 3.13191 D143 3.13913 0.00000 0.00000 0.00047 0.00047 3.13960 D144 -0.00628 0.00000 0.00000 -0.00179 -0.00179 -0.00807 D145 -3.13945 0.00000 0.00000 0.00066 0.00066 -3.13879 D146 0.00613 -0.00000 0.00000 0.00134 0.00134 0.00748 D147 0.00223 0.00000 0.00000 0.00030 0.00030 0.00253 D148 -3.13537 -0.00000 0.00000 0.00099 0.00099 -3.13438 D149 -3.13886 -0.00001 0.00000 -0.00070 -0.00070 -3.13956 D150 0.00616 0.00000 0.00000 -0.00011 -0.00011 0.00605 D151 0.00264 -0.00001 0.00000 -0.00034 -0.00034 0.00230 D152 -3.13552 0.00000 0.00000 0.00025 0.00025 -3.13527 D153 -0.00480 0.00000 0.00000 0.00047 0.00047 -0.00433 D154 3.13923 -0.00000 0.00000 -0.00071 -0.00071 3.13852 D155 3.13278 0.00001 0.00000 -0.00022 -0.00022 3.13256 D156 -0.00637 0.00000 0.00000 -0.00140 -0.00140 -0.00777 D157 0.00246 -0.00000 0.00000 -0.00120 -0.00120 0.00126 D158 -3.13929 0.00000 0.00000 -0.00105 -0.00105 -3.14033 D159 -3.14158 -0.00000 0.00000 -0.00001 -0.00001 -3.14159 D160 -0.00014 0.00000 0.00000 0.00014 0.00014 -0.00000 D161 0.00237 0.00000 0.00000 0.00116 0.00116 0.00353 D162 3.14145 0.00000 0.00000 0.00008 0.00008 3.14154 D163 -3.13907 -0.00000 0.00000 0.00101 0.00101 -3.13806 D164 0.00002 -0.00000 0.00000 -0.00007 -0.00007 -0.00005 D165 -0.00496 0.00000 0.00000 -0.00039 -0.00039 -0.00536 D166 3.13318 -0.00000 0.00000 -0.00098 -0.00098 3.13220 D167 3.13913 0.00000 0.00000 0.00068 0.00068 3.13981 D168 -0.00592 -0.00001 0.00000 0.00009 0.00009 -0.00582 D169 -3.13918 -0.00001 0.00000 0.00290 0.00290 -3.13629 D170 0.00583 0.00000 0.00000 0.00111 0.00111 0.00693 D171 0.00260 -0.00001 0.00000 0.00197 0.00197 0.00457 D172 -3.13557 0.00000 0.00000 0.00018 0.00018 -3.13539 D173 -3.13922 0.00001 0.00000 -0.00220 -0.00220 -3.14142 D174 0.00618 0.00000 0.00000 -0.00117 -0.00117 0.00501 D175 0.00218 0.00001 0.00000 -0.00127 -0.00127 0.00091 D176 -3.13561 0.00000 0.00000 -0.00024 -0.00024 -3.13585 D177 -0.00487 0.00000 0.00000 -0.00118 -0.00118 -0.00605 D178 3.13902 0.00001 0.00000 -0.00126 -0.00126 3.13776 D179 3.13329 -0.00001 0.00000 0.00062 0.00062 3.13391 D180 -0.00600 -0.00000 0.00000 0.00054 0.00054 -0.00547 D181 0.00231 0.00000 0.00000 -0.00034 -0.00034 0.00196 D182 -3.13918 -0.00000 0.00000 0.00043 0.00043 -3.13875 D183 3.14159 -0.00000 0.00000 -0.00026 -0.00026 3.14133 D184 0.00010 -0.00000 0.00000 0.00051 0.00051 0.00061 D185 0.00244 -0.00000 0.00000 0.00103 0.00103 0.00348 D186 -3.14154 -0.00000 0.00000 0.00064 0.00064 -3.14090 D187 -3.13925 0.00000 0.00000 0.00026 0.00026 -3.13899 D188 -0.00006 -0.00000 0.00000 -0.00013 -0.00013 -0.00018 D189 -0.00472 -0.00000 0.00000 -0.00021 -0.00021 -0.00494 D190 3.13305 0.00000 0.00000 -0.00125 -0.00125 3.13180 D191 3.13925 -0.00000 0.00000 0.00018 0.00018 3.13943 D192 -0.00616 0.00000 0.00000 -0.00086 -0.00086 -0.00702 Item Value Threshold Converged? Maximum Force 0.000055 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.036196 0.001800 NO RMS Displacement 0.008982 0.001200 NO Predicted change in Energy=-3.971091D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C42H30 Framework group C1[X(C42H30)] Deg. of freedom 210 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.996581 1.000460 -0.001470 2 6 0 1.365261 -0.362802 -0.001738 3 6 0 0.369269 -1.364574 -0.001251 4 6 0 -0.996101 -1.002266 0.000799 5 6 0 -1.364767 0.361117 0.001359 6 6 0 -0.368633 1.362623 -0.001107 7 6 0 -0.761222 2.810999 -0.005515 8 6 0 -1.393089 3.379854 -1.120932 9 6 0 -1.756504 4.726420 -1.127181 10 6 0 -1.497952 5.528503 -0.014639 11 6 0 -0.871429 4.973918 1.102454 12 6 0 -0.505011 3.628190 1.105173 13 1 0 -0.009958 3.205551 1.975058 14 1 0 -0.665370 5.589652 1.974215 15 1 0 -1.782349 6.577460 -0.018248 16 1 0 -2.243878 5.148323 -2.002421 17 1 0 -1.604746 2.759631 -1.987386 18 6 0 -2.814705 0.746932 0.001139 19 6 0 -3.627536 0.488762 -1.112267 20 6 0 -4.974519 0.850778 -1.113283 21 6 0 -5.535071 1.472727 0.003430 22 6 0 -4.737286 1.732911 1.118699 23 6 0 -3.389265 1.375323 1.115522 24 1 0 -2.772477 1.587978 1.984076 25 1 0 -5.163849 2.216422 1.993802 26 1 0 -6.585306 1.752419 0.004493 27 1 0 -5.586808 0.643428 -1.987147 28 1 0 -3.199929 -0.002970 -1.981690 29 6 0 -2.054944 -2.065290 0.003452 30 6 0 -2.882800 -2.249846 1.120596 31 6 0 -3.867106 -3.237917 1.125698 32 6 0 -4.046235 -4.056224 0.009438 33 6 0 -3.230975 -3.880945 -1.109728 34 6 0 -2.242532 -2.896913 -1.110325 35 1 0 -1.606937 -2.771441 -1.982308 36 1 0 -3.361943 -4.512617 -1.984579 37 1 0 -4.814711 -4.824776 0.011806 38 1 0 -4.496334 -3.366043 2.002722 39 1 0 -2.756190 -1.610823 1.990087 40 6 0 0.761750 -2.812931 -0.003696 41 6 0 1.394971 -3.383020 -1.117897 42 6 0 1.757355 -4.729839 -1.123072 43 6 0 1.496685 -5.531287 -0.010584 44 6 0 0.868860 -4.975684 1.105301 45 6 0 0.503350 -3.629758 1.106888 46 1 0 0.006907 -3.206911 1.975774 47 1 0 0.661080 -5.590818 1.977065 48 1 0 1.780383 -6.580440 -0.013271 49 1 0 2.245192 -5.152525 -1.997675 50 1 0 1.607587 -2.763979 -1.984900 51 6 0 2.815701 -0.746621 -0.001841 52 6 0 3.391407 -1.372924 1.113098 53 6 0 4.740200 -1.727814 1.117041 54 6 0 5.537753 -1.466867 0.001865 55 6 0 4.976105 -0.847235 -1.115724 56 6 0 3.628478 -0.488010 -1.115371 57 1 0 3.200207 0.001894 -1.985462 58 1 0 5.588311 -0.639372 -1.989505 59 1 0 6.588642 -1.744127 0.003595 60 1 0 5.167486 -2.209892 1.992571 61 1 0 2.774818 -1.586805 1.981505 62 6 0 2.054362 2.064505 0.003616 63 6 0 2.243353 2.896563 -1.109507 64 6 0 3.231022 3.881423 -1.106638 65 6 0 4.043993 4.056910 0.014091 66 6 0 3.862869 3.238568 1.130048 67 6 0 2.879087 2.250047 1.122880 68 1 0 2.750656 1.611183 1.992239 69 1 0 4.490106 3.367133 2.008443 70 1 0 4.812080 4.825842 0.018139 71 1 0 3.363267 4.513352 -1.981108 72 1 0 1.609688 2.770684 -1.982815 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0971454 0.0970841 0.0531956 Standard basis: 6-31G(d) (6D, 7F) There are 690 symmetry adapted cartesian basis functions of A symmetry. There are 690 symmetry adapted basis functions of A symmetry. 690 basis functions, 1296 primitive gaussians, 690 cartesian basis functions 141 alpha electrons 141 beta electrons nuclear repulsion energy 4602.5139457890 Hartrees. NAtoms= 72 NActive= 72 NUniq= 72 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 690 RedAO= T EigKep= 1.37D-04 NBF= 690 NBsUse= 690 1.00D-06 EigRej= -1.00D+00 NBFU= 690 Initial guess from the checkpoint file: "/scratch/webmo-5066/610743/Gau-11051.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.791520 -0.000013 0.000050 0.611143 Ang= -75.34 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1618.55042214 A.U. after 9 cycles NFock= 9 Conv=0.85D-08 -V/T= 2.0099 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000139683 -0.000277825 -0.000309455 2 6 -0.000121983 0.000181939 0.000171699 3 6 -0.000035784 0.000012658 0.000022558 4 6 -0.000078360 -0.000013908 0.000234250 5 6 0.000039911 0.000355732 -0.000252182 6 6 0.000110275 0.000042942 -0.000104944 7 6 -0.000076630 -0.000104608 -0.000018574 8 6 0.000051045 -0.000017760 0.000022961 9 6 -0.000064389 0.000050158 -0.000005517 10 6 -0.000007922 -0.000006690 -0.000044922 11 6 0.000098893 -0.000023622 -0.000012183 12 6 -0.000130356 -0.000009269 0.000066981 13 1 0.000119186 0.000104143 -0.000057599 14 1 -0.000006986 -0.000000291 0.000027441 15 1 -0.000000340 -0.000005655 -0.000005975 16 1 0.000004805 0.000007606 0.000030672 17 1 -0.000070127 -0.000063734 -0.000011505 18 6 0.000162552 -0.000153914 -0.000000922 19 6 -0.000078977 0.000067363 0.000084788 20 6 -0.000008409 -0.000038639 0.000064776 21 6 0.000026332 0.000042175 -0.000058446 22 6 0.000114370 -0.000024166 0.000054970 23 6 0.000015974 0.000000145 -0.000018006 24 1 -0.000003216 0.000022250 0.000023259 25 1 -0.000032245 0.000004024 -0.000021327 26 1 -0.000007553 0.000005473 -0.000014753 27 1 -0.000010761 0.000011394 -0.000004621 28 1 0.000008708 -0.000154869 -0.000088404 29 6 0.000309130 -0.000124614 0.000050351 30 6 0.000000846 -0.000002087 -0.000031369 31 6 0.000029241 -0.000018652 -0.000009473 32 6 0.000062415 0.000039580 0.000111031 33 6 -0.000059655 -0.000045195 0.000029556 34 6 -0.000059652 -0.000017762 -0.000177878 35 1 -0.000063308 -0.000050470 -0.000003269 36 1 -0.000017005 0.000004841 0.000009159 37 1 0.000007895 0.000002672 -0.000020100 38 1 0.000002907 -0.000013333 -0.000014652 39 1 -0.000092779 0.000161004 0.000034886 40 6 0.000081654 0.000075827 0.000149993 41 6 0.000006000 -0.000053044 -0.000047376 42 6 0.000080666 0.000035906 0.000007325 43 6 0.000000926 -0.000025817 0.000035157 44 6 -0.000132651 0.000029425 0.000064433 45 6 0.000113751 -0.000008504 -0.000156648 46 1 -0.000113371 0.000079104 -0.000031355 47 1 0.000013759 -0.000011201 -0.000023676 48 1 0.000006441 -0.000002018 0.000003008 49 1 -0.000020755 -0.000006878 -0.000027526 50 1 0.000019656 -0.000078172 -0.000019787 51 6 -0.000217987 0.000000891 0.000191748 52 6 0.000030735 -0.000020182 0.000105657 53 6 -0.000082416 -0.000007454 -0.000079118 54 6 -0.000023471 0.000124937 0.000001945 55 6 -0.000082722 -0.000138034 0.000025352 56 6 0.000197505 -0.000029813 -0.000141525 57 1 -0.000005511 -0.000111312 0.000103232 58 1 0.000020045 0.000025639 -0.000002756 59 1 0.000018552 0.000020358 0.000013231 60 1 0.000038690 -0.000008028 0.000011891 61 1 0.000001441 0.000004201 -0.000063465 62 6 -0.000324897 0.000036199 0.000023168 63 6 -0.000026329 0.000047807 0.000184350 64 6 0.000089425 -0.000011788 -0.000008174 65 6 -0.000067236 -0.000044817 -0.000117899 66 6 -0.000056019 -0.000013903 -0.000030210 67 6 -0.000004790 0.000029726 0.000107425 68 1 0.000098482 0.000148922 -0.000066123 69 1 0.000001406 -0.000006586 0.000013355 70 1 -0.000007189 0.000014046 0.000015953 71 1 0.000011753 -0.000001445 -0.000014036 72 1 0.000056725 -0.000043028 0.000019186 ------------------------------------------------------------------- Cartesian Forces: Max 0.000355732 RMS 0.000086518 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000285580 RMS 0.000067073 Search for a local minimum. Step number 59 out of a maximum of 406 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 19 20 21 22 23 24 25 26 27 29 30 31 32 33 28 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 DE= -2.17D-05 DEPred=-3.97D-07 R= 5.47D+01 TightC=F SS= 1.41D+00 RLast= 3.03D-02 DXNew= 8.4090D-02 9.0893D-02 Trust test= 5.47D+01 RLast= 3.03D-02 DXMaxT set to 8.41D-02 ITU= 1 -1 1 1 1 -1 -1 -1 -1 1 -1 1 -1 1 -1 -1 1 1 -1 -1 ITU= 1 -1 1 -1 1 0 1 -1 1 -1 -1 1 1 -1 -1 1 0 1 0 1 ITU= -1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00186 0.00471 0.00686 0.00767 0.00842 Eigenvalues --- 0.01152 0.01478 0.01607 0.01753 0.02094 Eigenvalues --- 0.02278 0.02394 0.02426 0.02520 0.02564 Eigenvalues --- 0.02642 0.02657 0.02660 0.02703 0.02730 Eigenvalues --- 0.02743 0.02754 0.02770 0.02779 0.02781 Eigenvalues --- 0.02785 0.02797 0.02799 0.02803 0.02816 Eigenvalues --- 0.02818 0.02821 0.02824 0.02827 0.02830 Eigenvalues --- 0.02837 0.02847 0.02852 0.02854 0.02855 Eigenvalues --- 0.02860 0.02860 0.02862 0.02865 0.02866 Eigenvalues --- 0.02867 0.02869 0.02870 0.02872 0.02875 Eigenvalues --- 0.02876 0.02879 0.02882 0.02883 0.02886 Eigenvalues --- 0.02887 0.02890 0.02899 0.02907 0.02917 Eigenvalues --- 0.02952 0.02991 0.03026 0.03072 0.03090 Eigenvalues --- 0.03121 0.03367 0.03675 0.03829 0.14628 Eigenvalues --- 0.15126 0.15423 0.15608 0.15682 0.15740 Eigenvalues --- 0.15855 0.15914 0.15963 0.15973 0.15982 Eigenvalues --- 0.15990 0.15994 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16001 0.16002 Eigenvalues --- 0.16003 0.16007 0.16009 0.16011 0.16022 Eigenvalues --- 0.16056 0.16081 0.16168 0.16311 0.18859 Eigenvalues --- 0.19365 0.19743 0.20550 0.21332 0.21706 Eigenvalues --- 0.21822 0.21950 0.21993 0.21994 0.22003 Eigenvalues --- 0.22009 0.22023 0.22055 0.22083 0.22254 Eigenvalues --- 0.22651 0.22922 0.23347 0.23471 0.23516 Eigenvalues --- 0.23653 0.23902 0.24724 0.24941 0.24978 Eigenvalues --- 0.25209 0.25500 0.26093 0.27923 0.31990 Eigenvalues --- 0.33064 0.33126 0.33161 0.33177 0.33190 Eigenvalues --- 0.33215 0.33242 0.33253 0.33257 0.33263 Eigenvalues --- 0.33263 0.33265 0.33270 0.33276 0.33278 Eigenvalues --- 0.33281 0.33285 0.33288 0.33296 0.33308 Eigenvalues --- 0.33329 0.33338 0.33351 0.33472 0.33508 Eigenvalues --- 0.33576 0.33730 0.34222 0.34821 0.36054 Eigenvalues --- 0.37971 0.42502 0.43407 0.44705 0.47023 Eigenvalues --- 0.49107 0.49472 0.49655 0.49748 0.50028 Eigenvalues --- 0.50067 0.50189 0.50215 0.50371 0.50595 Eigenvalues --- 0.50792 0.50820 0.51775 0.52073 0.52152 Eigenvalues --- 0.52777 0.53179 0.53978 0.54341 0.54898 Eigenvalues --- 0.55152 0.55411 0.55448 0.55578 0.55894 Eigenvalues --- 0.56150 0.56179 0.56250 0.56374 0.56402 Eigenvalues --- 0.56519 0.56562 0.56637 0.56693 0.56726 Eigenvalues --- 0.56804 0.56884 0.56981 0.57182 0.57186 Eigenvalues --- 0.57301 0.57451 0.57774 0.59474 0.61432 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 59 58 57 56 55 54 53 52 51 50 RFO step: Lambda=-1.76496301D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.02183 0.01939 -0.01289 0.32205 0.36635 RFO-DIIS coefs: -0.09110 0.40500 -0.32557 -0.07833 0.37326 Iteration 1 RMS(Cart)= 0.00908369 RMS(Int)= 0.00001423 Iteration 2 RMS(Cart)= 0.00002583 RMS(Int)= 0.00000053 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000053 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66874 0.00029 0.00072 -0.00001 0.00071 2.66945 R2 2.66911 0.00026 0.00031 0.00003 0.00034 2.66946 R3 2.83529 0.00014 0.00045 0.00000 0.00046 2.83575 R4 2.66950 0.00003 -0.00006 -0.00001 -0.00007 2.66943 R5 2.83528 0.00016 0.00045 0.00002 0.00048 2.83575 R6 2.66947 0.00005 -0.00002 -0.00001 -0.00004 2.66943 R7 2.83571 -0.00004 0.00003 -0.00000 0.00003 2.83575 R8 2.66895 0.00023 0.00049 -0.00001 0.00048 2.66943 R9 2.83533 0.00010 0.00043 -0.00000 0.00042 2.83575 R10 2.66934 0.00020 0.00009 0.00002 0.00011 2.66945 R11 2.83533 0.00017 0.00040 0.00002 0.00042 2.83575 R12 2.83581 0.00002 -0.00008 0.00002 -0.00006 2.83575 R13 2.65034 -0.00007 -0.00022 0.00002 -0.00021 2.65014 R14 2.65039 -0.00009 -0.00026 0.00000 -0.00026 2.65012 R15 2.63571 -0.00001 -0.00001 -0.00001 -0.00001 2.63570 R16 2.05296 -0.00009 -0.00015 -0.00002 -0.00018 2.05278 R17 2.63746 0.00002 0.00009 -0.00000 0.00009 2.63755 R18 2.05414 -0.00001 -0.00004 0.00001 -0.00003 2.05411 R19 2.63750 0.00002 0.00006 -0.00000 0.00005 2.63756 R20 2.05382 0.00001 0.00000 0.00000 0.00001 2.05382 R21 2.63565 0.00001 0.00004 0.00001 0.00005 2.63569 R22 2.05412 -0.00001 -0.00001 0.00000 -0.00001 2.05411 R23 2.05312 -0.00015 -0.00032 -0.00001 -0.00034 2.05278 R24 2.65035 -0.00011 -0.00023 0.00002 -0.00021 2.65014 R25 2.65023 0.00001 -0.00010 0.00001 -0.00009 2.65014 R26 2.63576 -0.00002 -0.00007 0.00002 -0.00005 2.63571 R27 2.05324 -0.00018 -0.00045 -0.00000 -0.00046 2.05278 R28 2.63756 -0.00001 -0.00001 -0.00001 -0.00002 2.63755 R29 2.05410 0.00000 0.00001 0.00000 0.00001 2.05411 R30 2.63749 0.00002 0.00006 0.00000 0.00006 2.63755 R31 2.05383 0.00000 -0.00001 0.00000 -0.00001 2.05382 R32 2.63550 0.00008 0.00020 -0.00001 0.00019 2.63569 R33 2.05411 -0.00000 -0.00000 0.00000 -0.00000 2.05411 R34 2.05280 -0.00001 -0.00000 -0.00001 -0.00002 2.05278 R35 2.65062 -0.00017 -0.00047 -0.00001 -0.00048 2.65014 R36 2.65053 -0.00021 -0.00038 0.00000 -0.00038 2.65015 R37 2.63559 0.00007 0.00010 0.00000 0.00010 2.63569 R38 2.05311 -0.00012 -0.00032 -0.00001 -0.00033 2.05278 R39 2.63734 0.00008 0.00021 0.00000 0.00021 2.63755 R40 2.05408 0.00001 0.00002 0.00000 0.00003 2.05411 R41 2.63744 0.00004 0.00011 -0.00000 0.00011 2.63755 R42 2.05384 -0.00000 -0.00002 0.00000 -0.00002 2.05382 R43 2.63570 0.00000 -0.00001 0.00001 0.00000 2.63570 R44 2.05409 0.00000 0.00001 0.00000 0.00002 2.05411 R45 2.05284 -0.00001 -0.00005 -0.00000 -0.00005 2.05278 R46 2.65061 -0.00016 -0.00048 0.00000 -0.00048 2.65014 R47 2.65059 -0.00018 -0.00047 0.00000 -0.00047 2.65012 R48 2.63566 0.00001 0.00004 -0.00000 0.00004 2.63570 R49 2.05287 -0.00005 -0.00007 -0.00001 -0.00008 2.05279 R50 2.63744 0.00004 0.00012 -0.00000 0.00012 2.63755 R51 2.05414 -0.00001 -0.00003 0.00001 -0.00003 2.05411 R52 2.63754 0.00000 0.00001 0.00000 0.00001 2.63756 R53 2.05382 0.00000 -0.00000 0.00000 -0.00000 2.05382 R54 2.63555 0.00005 0.00014 0.00001 0.00014 2.63570 R55 2.05410 -0.00000 0.00000 0.00000 0.00001 2.05411 R56 2.05296 -0.00009 -0.00017 -0.00001 -0.00018 2.05278 R57 2.65019 0.00000 -0.00007 0.00000 -0.00006 2.65013 R58 2.65063 -0.00022 -0.00051 0.00002 -0.00049 2.65014 R59 2.63561 0.00005 0.00009 -0.00001 0.00008 2.63569 R60 2.05282 -0.00001 -0.00002 -0.00002 -0.00003 2.05279 R61 2.63737 0.00006 0.00018 0.00000 0.00018 2.63755 R62 2.05410 0.00000 0.00001 0.00000 0.00001 2.05411 R63 2.63777 -0.00008 -0.00021 -0.00001 -0.00022 2.63755 R64 2.05385 -0.00001 -0.00003 0.00000 -0.00003 2.05382 R65 2.63557 0.00003 0.00011 0.00002 0.00013 2.63570 R66 2.05407 0.00001 0.00003 0.00000 0.00004 2.05411 R67 2.05319 -0.00015 -0.00039 -0.00001 -0.00040 2.05279 R68 2.65039 -0.00016 -0.00023 -0.00000 -0.00024 2.65015 R69 2.65057 -0.00016 -0.00043 -0.00000 -0.00043 2.65014 R70 2.63578 -0.00001 -0.00008 0.00001 -0.00007 2.63570 R71 2.05281 0.00000 -0.00002 -0.00001 -0.00002 2.05278 R72 2.63734 0.00008 0.00021 -0.00000 0.00021 2.63755 R73 2.05409 0.00000 0.00002 0.00000 0.00002 2.05411 R74 2.63740 0.00007 0.00014 0.00000 0.00015 2.63755 R75 2.05384 -0.00000 -0.00002 0.00000 -0.00002 2.05382 R76 2.63551 0.00010 0.00018 0.00000 0.00018 2.63569 R77 2.05410 0.00001 0.00001 0.00000 0.00001 2.05411 R78 2.05314 -0.00013 -0.00035 -0.00001 -0.00036 2.05278 A1 2.09422 0.00007 0.00015 0.00002 0.00017 2.09439 A2 2.09502 -0.00022 -0.00060 -0.00007 -0.00067 2.09435 A3 2.09393 0.00015 0.00046 0.00005 0.00051 2.09444 A4 2.09497 -0.00011 -0.00057 0.00002 -0.00055 2.09442 A5 2.09361 0.00008 0.00078 0.00002 0.00080 2.09441 A6 2.09461 0.00003 -0.00021 -0.00004 -0.00025 2.09435 A7 2.09392 0.00008 0.00049 -0.00003 0.00045 2.09437 A8 2.09446 0.00003 -0.00007 0.00001 -0.00006 2.09439 A9 2.09480 -0.00011 -0.00041 0.00003 -0.00038 2.09442 A10 2.09426 0.00010 0.00011 0.00003 0.00014 2.09440 A11 2.09485 -0.00009 -0.00042 -0.00003 -0.00045 2.09440 A12 2.09407 -0.00001 0.00031 0.00000 0.00031 2.09439 A13 2.09479 -0.00010 -0.00039 0.00002 -0.00037 2.09442 A14 2.09495 -0.00018 -0.00054 -0.00001 -0.00056 2.09439 A15 2.09344 0.00028 0.00095 -0.00001 0.00094 2.09438 A16 2.09420 -0.00003 0.00022 -0.00005 0.00017 2.09436 A17 2.09479 -0.00010 -0.00041 0.00004 -0.00038 2.09442 A18 2.09419 0.00013 0.00019 0.00002 0.00021 2.09440 A19 2.10793 -0.00001 0.00029 0.00006 0.00034 2.10827 A20 2.10859 0.00002 -0.00035 -0.00004 -0.00040 2.10820 A21 2.06666 -0.00001 0.00007 -0.00001 0.00006 2.06672 A22 2.10893 0.00004 0.00009 -0.00000 0.00009 2.10902 A23 2.08348 -0.00004 -0.00026 -0.00001 -0.00026 2.08322 A24 2.09076 0.00000 0.00017 0.00001 0.00018 2.09094 A25 2.09785 -0.00001 -0.00006 0.00001 -0.00005 2.09780 A26 2.08881 -0.00003 -0.00018 0.00000 -0.00018 2.08863 A27 2.09652 0.00003 0.00024 -0.00001 0.00023 2.09676 A28 2.08611 -0.00005 -0.00013 0.00000 -0.00013 2.08599 A29 2.09848 0.00003 0.00012 -0.00001 0.00011 2.09859 A30 2.09859 0.00002 0.00001 0.00001 0.00002 2.09860 A31 2.09773 0.00001 0.00008 -0.00001 0.00007 2.09780 A32 2.09660 0.00002 0.00015 -0.00000 0.00015 2.09675 A33 2.08885 -0.00003 -0.00023 0.00001 -0.00022 2.08863 A34 2.10907 0.00002 -0.00006 0.00002 -0.00004 2.10903 A35 2.08362 -0.00006 -0.00038 -0.00001 -0.00038 2.08324 A36 2.09048 0.00004 0.00044 -0.00001 0.00043 2.09091 A37 2.10930 -0.00016 -0.00107 0.00008 -0.00099 2.10831 A38 2.10716 0.00019 0.00107 -0.00007 0.00100 2.10815 A39 2.06673 -0.00003 0.00000 -0.00001 -0.00000 2.06673 A40 2.10889 0.00006 0.00012 0.00001 0.00013 2.10901 A41 2.08342 -0.00004 -0.00019 0.00001 -0.00018 2.08324 A42 2.09087 -0.00001 0.00007 -0.00002 0.00005 2.09093 A43 2.09778 0.00002 0.00003 -0.00001 0.00002 2.09780 A44 2.08870 -0.00002 -0.00008 -0.00000 -0.00008 2.08862 A45 2.09670 -0.00000 0.00005 0.00001 0.00007 2.09677 A46 2.08614 -0.00005 -0.00015 0.00001 -0.00014 2.08600 A47 2.09849 0.00002 0.00010 -0.00000 0.00010 2.09859 A48 2.09855 0.00002 0.00005 -0.00000 0.00004 2.09860 A49 2.09772 -0.00000 0.00007 0.00001 0.00008 2.09779 A50 2.09662 0.00002 0.00015 -0.00001 0.00014 2.09675 A51 2.08885 -0.00002 -0.00022 0.00000 -0.00022 2.08864 A52 2.10910 0.00000 -0.00008 -0.00000 -0.00008 2.10902 A53 2.08338 -0.00003 -0.00015 0.00000 -0.00015 2.08323 A54 2.09070 0.00003 0.00023 0.00000 0.00023 2.09092 A55 2.10732 0.00016 0.00091 -0.00006 0.00085 2.10817 A56 2.10954 -0.00024 -0.00127 0.00005 -0.00122 2.10832 A57 2.06633 0.00008 0.00036 0.00001 0.00037 2.06670 A58 2.10909 0.00001 -0.00005 -0.00000 -0.00005 2.10904 A59 2.08430 -0.00015 -0.00105 0.00002 -0.00103 2.08327 A60 2.08979 0.00014 0.00110 -0.00002 0.00108 2.09087 A61 2.09792 -0.00004 -0.00012 -0.00000 -0.00012 2.09780 A62 2.08864 0.00001 -0.00001 -0.00000 -0.00002 2.08862 A63 2.09662 0.00003 0.00013 0.00000 0.00013 2.09676 A64 2.08606 -0.00006 -0.00008 0.00000 -0.00008 2.08598 A65 2.09860 0.00003 0.00001 -0.00000 0.00001 2.09861 A66 2.09853 0.00003 0.00007 -0.00000 0.00007 2.09860 A67 2.09776 0.00001 0.00004 -0.00000 0.00004 2.09780 A68 2.09674 0.00001 0.00001 0.00000 0.00002 2.09676 A69 2.08868 -0.00002 -0.00006 0.00000 -0.00006 2.08862 A70 2.10919 -0.00000 -0.00015 -0.00000 -0.00016 2.10903 A71 2.08366 -0.00007 -0.00040 -0.00002 -0.00042 2.08324 A72 2.09034 0.00007 0.00055 0.00003 0.00057 2.09091 A73 2.10791 0.00002 0.00029 0.00004 0.00033 2.10824 A74 2.10901 -0.00009 -0.00076 -0.00004 -0.00080 2.10822 A75 2.06626 0.00007 0.00047 -0.00000 0.00047 2.06673 A76 2.10915 0.00001 -0.00012 -0.00001 -0.00013 2.10902 A77 2.08372 -0.00007 -0.00049 -0.00001 -0.00051 2.08321 A78 2.09031 0.00006 0.00061 0.00002 0.00064 2.09095 A79 2.09789 -0.00002 -0.00011 0.00001 -0.00010 2.09780 A80 2.08873 -0.00002 -0.00010 0.00000 -0.00010 2.08863 A81 2.09656 0.00004 0.00021 -0.00001 0.00020 2.09675 A82 2.08599 -0.00004 -0.00000 0.00000 -0.00000 2.08599 A83 2.09856 0.00003 0.00004 -0.00001 0.00003 2.09859 A84 2.09863 0.00002 -0.00004 0.00001 -0.00003 2.09860 A85 2.09781 -0.00000 -0.00000 -0.00001 -0.00002 2.09780 A86 2.09660 0.00003 0.00015 -0.00000 0.00015 2.09675 A87 2.08877 -0.00003 -0.00015 0.00001 -0.00014 2.08863 A88 2.10926 -0.00001 -0.00025 0.00001 -0.00023 2.10902 A89 2.08379 -0.00007 -0.00054 -0.00001 -0.00055 2.08324 A90 2.09012 0.00009 0.00080 -0.00000 0.00080 2.09092 A91 2.10719 0.00018 0.00103 -0.00005 0.00098 2.10817 A92 2.10955 -0.00022 -0.00132 0.00006 -0.00126 2.10829 A93 2.06645 0.00004 0.00029 -0.00001 0.00028 2.06673 A94 2.10933 -0.00005 -0.00031 -0.00000 -0.00031 2.10902 A95 2.08342 -0.00002 -0.00018 0.00000 -0.00018 2.08324 A96 2.09042 0.00007 0.00050 -0.00000 0.00049 2.09092 A97 2.09765 0.00001 0.00013 0.00001 0.00015 2.09779 A98 2.08896 -0.00004 -0.00032 0.00000 -0.00032 2.08864 A99 2.09658 0.00003 0.00019 -0.00002 0.00017 2.09675 A100 2.08612 -0.00005 -0.00012 0.00000 -0.00012 2.08600 A101 2.09854 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-3.14142 0.00006 0.00214 0.00007 0.00222 -3.13920 D174 0.00501 0.00002 0.00103 0.00003 0.00106 0.00607 D175 0.00091 0.00004 0.00147 -0.00000 0.00147 0.00238 D176 -3.13585 0.00001 0.00035 -0.00004 0.00031 -3.13553 D177 -0.00605 0.00004 0.00119 0.00004 0.00123 -0.00483 D178 3.13776 0.00004 0.00136 0.00004 0.00140 3.13916 D179 3.13391 -0.00003 -0.00083 0.00004 -0.00078 3.13312 D180 -0.00547 -0.00003 -0.00066 0.00005 -0.00061 -0.00608 D181 0.00196 0.00001 0.00043 -0.00000 0.00042 0.00239 D182 -3.13875 -0.00001 -0.00044 -0.00000 -0.00044 -3.13919 D183 3.14133 0.00000 0.00026 -0.00001 0.00025 3.14158 D184 0.00061 -0.00002 -0.00060 -0.00001 -0.00061 -0.00000 D185 0.00348 -0.00003 -0.00107 -0.00003 -0.00110 0.00237 D186 -3.14090 -0.00001 -0.00069 -0.00002 -0.00072 3.14157 D187 -3.13899 -0.00000 -0.00021 -0.00003 -0.00024 -3.13923 D188 -0.00018 0.00001 0.00017 -0.00002 0.00015 -0.00004 D189 -0.00494 0.00000 0.00011 0.00003 0.00014 -0.00479 D190 3.13180 0.00003 0.00122 0.00007 0.00130 3.13310 D191 3.13943 -0.00001 -0.00027 0.00003 -0.00024 3.13919 D192 -0.00702 0.00002 0.00085 0.00007 0.00092 -0.00610 Item Value Threshold Converged? Maximum Force 0.000286 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.035800 0.001800 NO RMS Displacement 0.009083 0.001200 NO Predicted change in Energy=-8.251180D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C42H30 Framework group C1[X(C42H30)] Deg. of freedom 210 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.180402 1.401037 -0.000269 2 6 0 1.123117 0.856697 -0.000261 3 6 0 1.303498 -0.544340 -0.000287 4 6 0 0.180334 -1.401050 -0.000347 5 6 0 -1.123182 -0.856724 -0.000356 6 6 0 -1.303576 0.544320 -0.000316 7 6 0 -2.688317 1.122539 -0.000200 8 6 0 -3.525904 0.980201 -1.115947 9 6 0 -4.812036 1.519821 -1.117943 10 6 0 -5.286454 2.207620 0.000061 11 6 0 -4.463587 2.353607 1.117940 12 6 0 -3.175703 1.818186 1.115691 13 1 0 -2.537834 1.942516 1.986138 14 1 0 -4.822860 2.887372 1.994046 15 1 0 -6.289348 2.626448 0.000166 16 1 0 -5.444372 1.400181 -1.993947 17 1 0 -3.166024 0.439282 -1.986528 18 6 0 -2.316312 -1.766822 -0.000250 19 6 0 -2.612156 -2.563017 -1.116161 20 6 0 -3.722699 -3.406837 -1.118190 21 6 0 -4.555357 -3.473968 -0.000050 22 6 0 -4.270015 -2.688727 1.118005 23 6 0 -3.162252 -1.841274 1.115791 24 1 0 -2.950725 -1.226971 1.986369 25 1 0 -4.911740 -2.733145 1.994223 26 1 0 -5.419632 -4.132938 0.000028 27 1 0 -3.935499 -4.014011 -1.994318 28 1 0 -1.963910 -2.521710 -1.986845 29 6 0 0.371916 -2.889384 -0.000059 30 6 0 0.013251 -3.659114 1.115999 31 6 0 0.193523 -5.042161 1.118487 32 6 0 0.731378 -5.681988 0.000720 33 6 0 1.089765 -4.927426 -1.117430 34 6 0 0.913945 -3.543800 -1.115706 35 1 0 1.202431 -2.961853 -1.986414 36 1 0 1.509542 -5.415370 -1.993354 37 1 0 0.870132 -6.759930 0.001020 38 1 0 -0.089061 -5.620019 1.994711 39 1 0 -0.413277 -3.168751 1.986422 40 6 0 2.688238 -1.122553 -0.000196 41 6 0 3.525800 -0.980136 -1.115951 42 6 0 4.811970 -1.519665 -1.117970 43 6 0 5.286443 -2.207458 0.000015 44 6 0 4.463593 -2.353534 1.117895 45 6 0 3.175674 -1.818196 1.115673 46 1 0 2.537823 -1.942580 1.986126 47 1 0 4.822912 -2.887289 1.993988 48 1 0 6.289365 -2.626218 0.000103 49 1 0 5.444293 -1.399960 -1.993974 50 1 0 3.165882 -0.439180 -1.986495 51 6 0 2.316277 1.766761 -0.000201 52 6 0 3.162241 1.841240 1.115812 53 6 0 4.270016 2.688681 1.117971 54 6 0 4.555341 3.473879 -0.000117 55 6 0 3.722663 3.406708 -1.118244 56 6 0 2.612116 2.562896 -1.116159 57 1 0 1.963861 2.521537 -1.986835 58 1 0 3.935456 4.013846 -1.994397 59 1 0 5.419618 4.132846 -0.000079 60 1 0 4.911765 2.733121 1.994170 61 1 0 2.950730 1.226972 1.986419 62 6 0 -0.371923 2.889381 -0.000003 63 6 0 -0.914044 3.543780 -1.115617 64 6 0 -1.089780 4.927418 -1.117385 65 6 0 -0.731200 5.682010 0.000681 66 6 0 -0.193229 5.042205 1.118405 67 6 0 -0.013043 3.659147 1.115961 68 1 0 0.413560 3.168802 1.986355 69 1 0 0.089523 5.620091 1.994556 70 1 0 -0.869890 6.759961 0.000949 71 1 0 -1.509637 5.415345 -1.993280 72 1 0 -1.202663 2.961813 -1.986266 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0971020 0.0970938 0.0532007 Standard basis: 6-31G(d) (6D, 7F) There are 690 symmetry adapted cartesian basis functions of A symmetry. There are 690 symmetry adapted basis functions of A symmetry. 690 basis functions, 1296 primitive gaussians, 690 cartesian basis functions 141 alpha electrons 141 beta electrons nuclear repulsion energy 4602.1468072980 Hartrees. NAtoms= 72 NActive= 72 NUniq= 72 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 690 RedAO= T EigKep= 1.37D-04 NBF= 690 NBsUse= 690 1.00D-06 EigRej= -1.00D+00 NBFU= 690 Initial guess from the checkpoint file: "/scratch/webmo-5066/610743/Gau-11051.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.898003 -0.000003 -0.000057 -0.439988 Ang= -52.21 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1618.55040632 A.U. after 9 cycles NFock= 9 Conv=0.88D-08 -V/T= 2.0099 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005855 0.000001364 -0.000006464 2 6 0.000010102 0.000007107 -0.000001310 3 6 -0.000005897 0.000002436 0.000006932 4 6 0.000008577 -0.000002619 0.000010737 5 6 -0.000012083 0.000003002 -0.000004327 6 6 0.000004531 -0.000002334 -0.000002766 7 6 -0.000001446 -0.000003141 0.000029348 8 6 -0.000010520 0.000005742 -0.000008785 9 6 0.000003961 -0.000007985 0.000004302 10 6 0.000000691 0.000003468 0.000000464 11 6 0.000003961 -0.000003173 -0.000003386 12 6 -0.000003667 -0.000001702 -0.000006977 13 1 0.000000434 -0.000002456 -0.000000606 14 1 0.000000884 -0.000000395 -0.000000136 15 1 -0.000001595 0.000000594 0.000000660 16 1 -0.000002009 0.000000195 -0.000000786 17 1 0.000000660 0.000005961 -0.000001937 18 6 -0.000005838 -0.000000984 -0.000005302 19 6 -0.000003766 -0.000000726 -0.000011126 20 6 0.000000583 0.000004722 0.000003641 21 6 0.000001159 0.000001935 -0.000001875 22 6 0.000001360 0.000002234 0.000001334 23 6 0.000000494 -0.000001271 0.000002394 24 1 -0.000000318 -0.000003382 0.000001367 25 1 0.000000375 -0.000000249 0.000000813 26 1 -0.000001310 0.000000192 -0.000001634 27 1 -0.000000224 -0.000000017 -0.000000420 28 1 0.000000079 0.000000322 0.000003153 29 6 -0.000013570 0.000003263 -0.000012392 30 6 0.000003654 -0.000005422 -0.000003678 31 6 0.000003657 -0.000000284 0.000003048 32 6 -0.000003707 -0.000000998 -0.000000228 33 6 -0.000003293 -0.000004413 0.000001911 34 6 0.000003782 0.000002671 -0.000001132 35 1 0.000003245 0.000005418 -0.000001310 36 1 0.000000719 0.000000141 -0.000001859 37 1 0.000000128 0.000000025 -0.000000607 38 1 0.000000592 0.000000156 -0.000000306 39 1 0.000000618 -0.000002430 0.000007119 40 6 -0.000002903 -0.000010764 -0.000026682 41 6 0.000009384 0.000007056 0.000008819 42 6 -0.000003531 -0.000007639 -0.000002158 43 6 0.000000970 0.000002487 -0.000001952 44 6 -0.000004920 -0.000001070 0.000004406 45 6 0.000003929 -0.000000235 0.000007492 46 1 -0.000000874 -0.000001699 0.000001679 47 1 -0.000000514 -0.000000217 0.000000351 48 1 0.000001430 0.000000234 -0.000000704 49 1 0.000001740 0.000000068 0.000000616 50 1 0.000002163 0.000006244 0.000001777 51 6 0.000005256 0.000000301 -0.000000187 52 6 -0.000002186 -0.000005229 0.000000275 53 6 -0.000000187 0.000001886 -0.000001704 54 6 -0.000000911 0.000003666 0.000000497 55 6 -0.000001191 0.000002301 -0.000003170 56 6 0.000005274 0.000002030 0.000009847 57 1 -0.000001516 -0.000001629 -0.000003320 58 1 0.000000619 0.000000504 0.000000316 59 1 0.000001408 0.000000641 0.000001578 60 1 -0.000000471 -0.000000685 -0.000000940 61 1 -0.000000385 -0.000003238 -0.000000752 62 6 0.000015631 0.000005276 0.000010444 63 6 -0.000002761 0.000003032 0.000000010 64 6 0.000003300 -0.000004706 -0.000000348 65 6 0.000002913 -0.000001931 0.000000903 66 6 -0.000004160 0.000000055 -0.000002609 67 6 -0.000002050 -0.000005195 0.000001071 68 1 -0.000001017 -0.000004843 -0.000004996 69 1 -0.000000300 -0.000000157 -0.000000084 70 1 -0.000000097 0.000000289 0.000000771 71 1 -0.000000673 0.000000744 0.000001801 72 1 -0.000002517 0.000005457 -0.000000918 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029348 RMS 0.000004882 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000019542 RMS 0.000004654 Search for a local minimum. Step number 60 out of a maximum of 406 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 19 20 21 22 23 24 25 26 27 29 30 31 32 33 28 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 DE= 1.58D-05 DEPred=-8.25D-06 R=-1.92D+00 Trust test=-1.92D+00 RLast= 3.01D-02 DXMaxT set to 5.00D-02 ITU= -1 1 -1 1 1 1 -1 -1 -1 -1 1 -1 1 -1 1 -1 -1 1 1 -1 ITU= -1 1 -1 1 -1 1 0 1 -1 1 -1 -1 1 1 -1 -1 1 0 1 0 ITU= 1 -1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00219 0.00468 0.00541 0.00636 0.00831 Eigenvalues --- 0.01151 0.01503 0.01612 0.01765 0.01951 Eigenvalues --- 0.02264 0.02375 0.02390 0.02533 0.02576 Eigenvalues --- 0.02604 0.02648 0.02672 0.02691 0.02736 Eigenvalues --- 0.02750 0.02766 0.02777 0.02781 0.02786 Eigenvalues --- 0.02789 0.02793 0.02803 0.02810 0.02811 Eigenvalues --- 0.02813 0.02821 0.02824 0.02825 0.02836 Eigenvalues --- 0.02838 0.02842 0.02851 0.02852 0.02854 Eigenvalues --- 0.02858 0.02861 0.02862 0.02865 0.02867 Eigenvalues --- 0.02868 0.02869 0.02871 0.02873 0.02874 Eigenvalues --- 0.02877 0.02882 0.02883 0.02884 0.02888 Eigenvalues --- 0.02889 0.02898 0.02902 0.02906 0.02923 Eigenvalues --- 0.02946 0.02956 0.03032 0.03116 0.03137 Eigenvalues --- 0.03365 0.03628 0.03821 0.05087 0.13839 Eigenvalues --- 0.14702 0.15249 0.15473 0.15598 0.15802 Eigenvalues --- 0.15877 0.15936 0.15956 0.15964 0.15984 Eigenvalues --- 0.15986 0.15994 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16001 0.16001 Eigenvalues --- 0.16002 0.16004 0.16008 0.16014 0.16040 Eigenvalues --- 0.16050 0.16088 0.16236 0.16546 0.18053 Eigenvalues --- 0.19495 0.19984 0.20486 0.21150 0.21529 Eigenvalues --- 0.21871 0.21973 0.21993 0.21997 0.22002 Eigenvalues --- 0.22008 0.22015 0.22074 0.22147 0.22382 Eigenvalues --- 0.22708 0.23279 0.23311 0.23467 0.23539 Eigenvalues --- 0.23898 0.23992 0.24528 0.24838 0.24984 Eigenvalues --- 0.25250 0.25626 0.26402 0.30113 0.32614 Eigenvalues --- 0.33044 0.33127 0.33162 0.33176 0.33195 Eigenvalues --- 0.33214 0.33242 0.33250 0.33258 0.33262 Eigenvalues --- 0.33263 0.33266 0.33273 0.33278 0.33279 Eigenvalues --- 0.33285 0.33285 0.33291 0.33295 0.33329 Eigenvalues --- 0.33336 0.33341 0.33356 0.33471 0.33500 Eigenvalues --- 0.33678 0.33879 0.34419 0.34789 0.35958 Eigenvalues --- 0.38320 0.41397 0.42636 0.44540 0.46896 Eigenvalues --- 0.48620 0.49441 0.49634 0.49753 0.50014 Eigenvalues --- 0.50023 0.50117 0.50242 0.50362 0.50417 Eigenvalues --- 0.50836 0.51134 0.51756 0.52006 0.52324 Eigenvalues --- 0.52888 0.53170 0.54049 0.54465 0.54934 Eigenvalues --- 0.55292 0.55437 0.55521 0.55791 0.56011 Eigenvalues --- 0.56033 0.56228 0.56257 0.56358 0.56472 Eigenvalues --- 0.56550 0.56636 0.56658 0.56703 0.56750 Eigenvalues --- 0.56822 0.56904 0.57031 0.57172 0.57195 Eigenvalues --- 0.57359 0.57395 0.58659 0.60042 0.63238 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 60 59 58 57 56 55 54 53 52 51 RFO step: Lambda=-5.16769557D-07. DIIS inversion failure, remove point 10. RFO-DIIS uses 9 points instead of 10 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.02181 0.97819 0.00000 0.00000 0.00000 En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00261673 RMS(Int)= 0.00000173 Iteration 2 RMS(Cart)= 0.00000306 RMS(Int)= 0.00000035 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000035 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66945 0.00000 -0.00069 0.00080 0.00011 2.66955 R2 2.66946 -0.00001 -0.00033 0.00012 -0.00022 2.66924 R3 2.83575 -0.00001 -0.00045 0.00039 -0.00006 2.83569 R4 2.66943 -0.00000 0.00007 -0.00007 0.00000 2.66943 R5 2.83575 -0.00000 -0.00046 0.00040 -0.00006 2.83569 R6 2.66943 -0.00000 0.00004 -0.00012 -0.00009 2.66935 R7 2.83575 -0.00001 -0.00003 -0.00009 -0.00012 2.83562 R8 2.66943 0.00000 -0.00047 0.00045 -0.00002 2.66941 R9 2.83575 -0.00001 -0.00041 0.00029 -0.00012 2.83563 R10 2.66945 -0.00001 -0.00011 -0.00013 -0.00023 2.66921 R11 2.83575 -0.00000 -0.00041 0.00033 -0.00008 2.83567 R12 2.83575 -0.00001 0.00006 -0.00018 -0.00012 2.83563 R13 2.65014 0.00001 0.00020 -0.00024 -0.00004 2.65010 R14 2.65012 0.00001 0.00026 -0.00017 0.00009 2.65021 R15 2.63570 -0.00000 0.00001 -0.00004 -0.00003 2.63567 R16 2.05278 0.00000 0.00017 -0.00021 -0.00004 2.05274 R17 2.63755 -0.00000 -0.00009 0.00003 -0.00006 2.63750 R18 2.05411 0.00000 0.00003 -0.00006 -0.00003 2.05409 R19 2.63756 -0.00000 -0.00005 0.00002 -0.00003 2.63752 R20 2.05382 -0.00000 -0.00000 -0.00002 -0.00002 2.05380 R21 2.63569 0.00000 -0.00005 0.00010 0.00005 2.63575 R22 2.05411 -0.00000 0.00001 -0.00002 -0.00001 2.05410 R23 2.05278 0.00000 0.00033 -0.00037 -0.00004 2.05273 R24 2.65014 0.00000 0.00020 -0.00033 -0.00013 2.65001 R25 2.65014 -0.00000 0.00009 -0.00026 -0.00017 2.64997 R26 2.63571 -0.00000 0.00005 -0.00010 -0.00005 2.63566 R27 2.05278 0.00000 0.00045 -0.00050 -0.00006 2.05273 R28 2.63755 -0.00000 0.00002 0.00000 0.00002 2.63757 R29 2.05411 -0.00000 -0.00001 0.00001 -0.00000 2.05411 R30 2.63755 0.00000 -0.00006 0.00013 0.00008 2.63763 R31 2.05382 -0.00000 0.00001 -0.00003 -0.00002 2.05380 R32 2.63569 0.00000 -0.00018 0.00024 0.00006 2.63575 R33 2.05411 -0.00000 0.00000 -0.00002 -0.00002 2.05409 R34 2.05278 0.00000 0.00002 0.00002 0.00003 2.05282 R35 2.65014 0.00001 0.00047 -0.00042 0.00005 2.65019 R36 2.65015 0.00001 0.00037 -0.00045 -0.00008 2.65007 R37 2.63569 0.00000 -0.00010 0.00009 -0.00001 2.63568 R38 2.05278 -0.00000 0.00032 -0.00040 -0.00008 2.05270 R39 2.63755 -0.00000 -0.00021 0.00016 -0.00005 2.63750 R40 2.05411 0.00000 -0.00002 0.00002 -0.00001 2.05410 R41 2.63755 -0.00000 -0.00011 0.00008 -0.00003 2.63752 R42 2.05382 -0.00000 0.00002 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0.00003 -0.00005 -0.00003 3.13910 D131 3.13307 0.00000 0.00095 -0.00044 0.00051 3.13358 D132 -0.00611 -0.00000 -0.00015 0.00025 0.00010 -0.00601 D133 0.00241 -0.00000 -0.00035 0.00003 -0.00032 0.00210 D134 -3.13915 -0.00000 -0.00054 0.00028 -0.00026 -3.13942 D135 3.14157 0.00000 0.00075 -0.00066 0.00010 -3.14151 D136 0.00001 0.00000 0.00056 -0.00041 0.00015 0.00016 D137 0.00240 0.00000 -0.00081 0.00106 0.00026 0.00266 D138 -3.14159 0.00000 -0.00004 0.00021 0.00017 -3.14142 D139 -3.13922 0.00000 -0.00061 0.00082 0.00021 -3.13901 D140 -0.00002 0.00000 0.00015 -0.00003 0.00012 0.00010 D141 -0.00483 -0.00000 0.00121 -0.00147 -0.00027 -0.00510 D142 3.13300 0.00000 -0.00107 0.00118 0.00011 3.13311 D143 3.13914 -0.00000 0.00045 -0.00063 -0.00018 3.13896 D144 -0.00621 0.00000 -0.00183 0.00203 0.00020 -0.00601 D145 -3.13939 -0.00000 0.00058 -0.00037 0.00022 -3.13917 D146 0.00596 -0.00000 0.00148 -0.00147 0.00001 0.00597 D147 0.00237 -0.00000 0.00016 -0.00018 -0.00002 0.00235 D148 -3.13547 -0.00000 0.00106 -0.00129 -0.00023 -3.13569 D149 -3.13893 0.00000 -0.00062 0.00048 -0.00014 -3.13906 D150 0.00623 0.00000 -0.00018 0.00063 0.00045 0.00668 D151 0.00250 0.00000 -0.00019 0.00029 0.00010 0.00260 D152 -3.13553 0.00000 0.00025 0.00044 0.00069 -3.13484 D153 -0.00485 -0.00000 0.00050 -0.00063 -0.00013 -0.00498 D154 3.13914 -0.00000 -0.00061 0.00052 -0.00009 3.13905 D155 3.13297 0.00000 -0.00040 0.00048 0.00008 3.13305 D156 -0.00622 0.00000 -0.00151 0.00163 0.00011 -0.00611 D157 0.00241 0.00000 -0.00112 0.00133 0.00020 0.00262 D158 -3.13921 0.00000 -0.00110 0.00138 0.00029 -3.13893 D159 -3.14159 0.00000 -0.00000 0.00017 0.00016 -3.14142 D160 -0.00003 0.00000 0.00002 0.00022 0.00025 0.00022 D161 0.00242 -0.00000 0.00109 -0.00121 -0.00012 0.00230 D162 3.14154 -0.00000 0.00000 -0.00016 -0.00016 3.14138 D163 -3.13914 -0.00000 0.00106 -0.00127 -0.00021 -3.13935 D164 -0.00002 -0.00000 -0.00003 -0.00021 -0.00024 -0.00026 D165 -0.00492 -0.00000 -0.00043 0.00040 -0.00003 -0.00494 D166 3.13310 -0.00000 -0.00088 0.00025 -0.00062 3.13247 D167 3.13914 -0.00000 0.00065 -0.00065 0.00000 3.13914 D168 -0.00603 -0.00000 0.00021 -0.00079 -0.00059 -0.00662 D169 -3.13918 -0.00000 0.00284 -0.00320 -0.00036 -3.13955 D170 0.00604 -0.00000 0.00088 -0.00126 -0.00038 0.00566 D171 0.00242 0.00000 0.00210 -0.00200 0.00010 0.00253 D172 -3.13554 -0.00000 0.00015 -0.00006 0.00009 -3.13545 D173 -3.13920 0.00000 -0.00217 0.00257 0.00041 -3.13879 D174 0.00607 0.00000 -0.00104 0.00099 -0.00004 0.00603 D175 0.00238 0.00000 -0.00144 0.00138 -0.00006 0.00231 D176 -3.13553 -0.00000 -0.00031 -0.00021 -0.00051 -3.13604 D177 -0.00483 -0.00000 -0.00120 0.00113 -0.00007 -0.00489 D178 3.13916 -0.00000 -0.00137 0.00137 0.00000 3.13916 D179 3.13312 0.00000 0.00077 -0.00082 -0.00005 3.13307 D180 -0.00608 -0.00000 0.00060 -0.00058 0.00002 -0.00606 D181 0.00239 0.00000 -0.00041 0.00040 -0.00001 0.00237 D182 -3.13919 0.00000 0.00043 -0.00040 0.00003 -3.13916 D183 3.14158 0.00000 -0.00025 0.00016 -0.00009 3.14149 D184 -0.00000 0.00000 0.00060 -0.00064 -0.00004 -0.00004 D185 0.00237 0.00000 0.00108 -0.00102 0.00006 0.00243 D186 3.14157 0.00000 0.00070 -0.00059 0.00011 -3.14151 D187 -3.13923 0.00000 0.00023 -0.00022 0.00001 -3.13922 D188 -0.00004 0.00000 -0.00014 0.00021 0.00006 0.00002 D189 -0.00479 -0.00000 -0.00014 0.00012 -0.00002 -0.00481 D190 3.13310 0.00000 -0.00127 0.00170 0.00043 3.13353 D191 3.13919 -0.00000 0.00023 -0.00031 -0.00007 3.13912 D192 -0.00610 0.00000 -0.00090 0.00128 0.00038 -0.00572 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.013833 0.001800 NO RMS Displacement 0.002617 0.001200 NO Predicted change in Energy=-2.583930D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C42H30 Framework group C1[X(C42H30)] Deg. of freedom 210 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.533201 1.308266 0.000601 2 6 0 0.866338 1.116120 0.000413 3 6 0 1.399632 -0.191949 0.000901 4 6 0 0.533428 -1.307749 0.001572 5 6 0 -0.866019 -1.115484 0.001018 6 6 0 -1.399305 0.192462 0.000819 7 6 0 -2.885943 0.396310 0.000745 8 6 0 -3.658199 0.047284 -1.116595 9 6 0 -5.039787 0.238329 -1.118803 10 6 0 -5.675736 0.777698 0.000410 11 6 0 -4.918725 1.126359 1.119962 12 6 0 -3.536471 0.939892 1.117949 13 1 0 -2.952595 1.221026 1.989737 14 1 0 -5.403635 1.547009 1.997144 15 1 0 -6.752531 0.925000 0.000221 16 1 0 -5.619563 -0.036780 -1.996123 17 1 0 -3.170923 -0.380274 -1.988217 18 6 0 -1.786264 -2.300752 -0.000672 19 6 0 -1.867439 -3.144377 -1.117912 20 6 0 -2.724362 -4.244802 -1.122118 21 6 0 -3.512580 -4.524840 -0.004808 22 6 0 -3.438746 -3.694324 1.114556 23 6 0 -2.585335 -2.591103 1.114509 24 1 0 -2.538690 -1.944249 1.985980 25 1 0 -4.048127 -3.903077 1.990112 26 1 0 -4.179051 -5.383331 -0.006416 27 1 0 -2.773684 -4.885018 -1.999175 28 1 0 -1.250400 -2.936987 -1.987513 29 6 0 1.099814 -2.697302 0.001417 30 6 0 0.950810 -3.533262 1.117546 31 6 0 1.479371 -4.823970 1.119833 32 6 0 2.162628 -5.304648 0.001752 33 6 0 2.315200 -4.483427 -1.116435 34 6 0 1.790884 -3.190980 -1.114519 35 1 0 1.920145 -2.554594 -1.985337 36 1 0 2.845513 -4.847506 -1.992641 37 1 0 2.572916 -6.311058 0.001846 38 1 0 1.354647 -5.454915 1.996124 39 1 0 0.413770 -3.168275 1.988351 40 6 0 2.886208 -0.396247 0.000517 41 6 0 3.659002 -0.045844 -1.116062 42 6 0 5.040474 -0.237748 -1.118265 43 6 0 5.675799 -0.779512 0.000146 44 6 0 4.918263 -1.129771 1.118831 45 6 0 3.536145 -0.942326 1.116883 46 1 0 2.951910 -1.224569 1.988106 47 1 0 5.402686 -1.552331 1.995363 48 1 0 6.752504 -0.927479 -0.000039 49 1 0 5.620658 0.038516 -1.994955 50 1 0 3.172244 0.383236 -1.987221 51 6 0 1.786603 2.301388 -0.000660 52 6 0 2.585911 2.590805 1.114665 53 6 0 3.439382 3.693941 1.115487 54 6 0 3.513197 4.525303 -0.003259 55 6 0 2.724723 4.246271 -1.120614 56 6 0 1.867568 3.145991 -1.117167 57 1 0 1.250402 2.939436 -1.986865 58 1 0 2.774033 4.887085 -1.997237 59 1 0 4.179833 5.383664 -0.004328 60 1 0 4.048820 3.901962 1.991180 61 1 0 2.539240 1.943339 1.985641 62 6 0 -1.099973 2.697699 0.000662 63 6 0 -1.790019 3.192078 -1.115591 64 6 0 -2.314890 4.484299 -1.116916 65 6 0 -2.163877 5.304598 0.002177 66 6 0 -1.481666 4.823200 1.120578 67 6 0 -0.952573 3.532701 1.117715 68 1 0 -0.416264 3.167184 1.988761 69 1 0 -1.358225 5.453369 1.997606 70 1 0 -2.574576 6.310840 0.002698 71 1 0 -2.844457 4.848925 -1.993345 72 1 0 -1.918217 2.556390 -1.987064 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0971113 0.0970843 0.0532057 Standard basis: 6-31G(d) (6D, 7F) There are 690 symmetry adapted cartesian basis functions of A symmetry. There are 690 symmetry adapted basis functions of A symmetry. 690 basis functions, 1296 primitive gaussians, 690 cartesian basis functions 141 alpha electrons 141 beta electrons nuclear repulsion energy 4602.1372000673 Hartrees. NAtoms= 72 NActive= 72 NUniq= 72 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 690 RedAO= T EigKep= 1.37D-04 NBF= 690 NBsUse= 690 1.00D-06 EigRej= -1.00D+00 NBFU= 690 Initial guess from the checkpoint file: "/scratch/webmo-5066/610743/Gau-11051.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.991614 -0.000051 0.000034 -0.129233 Ang= -14.85 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1618.55040423 A.U. after 8 cycles NFock= 8 Conv=0.36D-08 -V/T= 2.0099 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000049542 0.000043392 0.000055857 2 6 0.000015587 -0.000007620 -0.000043871 3 6 -0.000015845 -0.000018564 -0.000021961 4 6 0.000022043 0.000100091 -0.000037043 5 6 0.000052963 0.000011871 0.000041951 6 6 -0.000020494 -0.000031986 0.000009045 7 6 -0.000021465 -0.000018402 -0.000074782 8 6 0.000011510 -0.000012311 0.000006906 9 6 -0.000022912 0.000041368 -0.000021457 10 6 0.000021258 -0.000021215 0.000020444 11 6 -0.000036061 0.000020989 0.000015382 12 6 0.000013728 0.000022099 0.000009128 13 1 -0.000005348 -0.000021282 0.000022420 14 1 -0.000005812 -0.000002940 0.000003029 15 1 0.000007187 -0.000002629 -0.000006327 16 1 0.000009259 0.000006279 -0.000005616 17 1 0.000010580 0.000022683 -0.000004593 18 6 -0.000043573 -0.000005197 0.000057120 19 6 0.000032465 -0.000005285 0.000028705 20 6 0.000001352 -0.000008451 0.000006259 21 6 -0.000027501 -0.000016521 0.000002691 22 6 -0.000002592 -0.000002743 -0.000003737 23 6 0.000040756 -0.000016087 -0.000027052 24 1 0.000028958 -0.000004952 -0.000014529 25 1 0.000007624 -0.000004371 -0.000005759 26 1 0.000006415 -0.000007324 0.000001751 27 1 0.000000567 -0.000001065 -0.000011785 28 1 0.000009816 0.000040973 -0.000027661 29 6 0.000008496 -0.000066933 0.000009702 30 6 -0.000009508 0.000023804 0.000036819 31 6 -0.000007798 -0.000005993 -0.000016354 32 6 0.000002455 0.000003802 0.000003955 33 6 -0.000005797 0.000036901 0.000005190 34 6 0.000019747 0.000000374 -0.000020908 35 1 0.000000881 -0.000001622 0.000011916 36 1 0.000010725 0.000003886 0.000006149 37 1 0.000003753 0.000002502 0.000000004 38 1 0.000001112 -0.000003164 0.000006417 39 1 -0.000001284 -0.000027286 -0.000032783 40 6 0.000020203 -0.000044045 0.000089781 41 6 -0.000006605 -0.000015964 -0.000031837 42 6 0.000031198 0.000033052 0.000005811 43 6 -0.000022348 -0.000010773 -0.000013601 44 6 0.000027949 -0.000011446 -0.000019249 45 6 -0.000036728 0.000013882 0.000001783 46 1 -0.000000651 -0.000003629 -0.000005573 47 1 0.000006369 -0.000004996 -0.000001699 48 1 -0.000005115 -0.000001384 0.000006611 49 1 -0.000007621 0.000008817 -0.000002036 50 1 -0.000022031 0.000016290 -0.000008412 51 6 0.000046134 -0.000032049 -0.000067379 52 6 -0.000033083 0.000022512 -0.000013411 53 6 -0.000005263 -0.000002909 0.000011599 54 6 0.000024911 -0.000027001 0.000004817 55 6 0.000009880 0.000011796 -0.000021020 56 6 -0.000040270 -0.000012223 0.000002563 57 1 -0.000001106 0.000047443 0.000011429 58 1 -0.000007331 -0.000002451 0.000011571 59 1 -0.000009353 -0.000007171 -0.000000750 60 1 -0.000008549 0.000003563 0.000009537 61 1 -0.000013859 -0.000010596 0.000022296 62 6 -0.000009253 -0.000072369 0.000026384 63 6 -0.000001798 -0.000007861 0.000010367 64 6 -0.000004338 0.000020867 -0.000014189 65 6 0.000006171 0.000016967 -0.000009382 66 6 0.000014238 -0.000004443 0.000021159 67 6 -0.000005436 0.000016910 -0.000030093 68 1 0.000001657 -0.000014416 0.000033762 69 1 -0.000005691 -0.000003446 -0.000003167 70 1 -0.000002665 0.000000882 -0.000001612 71 1 -0.000010685 0.000004627 -0.000005911 72 1 0.000007366 0.000004497 -0.000004772 ------------------------------------------------------------------- Cartesian Forces: Max 0.000100091 RMS 0.000023302 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000103201 RMS 0.000020104 Search for a local minimum. Step number 61 out of a maximum of 406 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 19 20 21 22 23 24 25 26 27 29 30 31 32 33 28 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 DE= 2.09D-06 DEPred=-2.58D-07 R=-8.10D+00 Trust test=-8.10D+00 RLast= 1.02D-02 DXMaxT set to 5.00D-02 ITU= -1 -1 1 -1 1 1 1 -1 -1 -1 -1 1 -1 1 -1 1 -1 -1 1 1 ITU= -1 -1 1 -1 1 -1 1 0 1 -1 1 -1 -1 1 1 -1 -1 1 0 1 ITU= 0 1 -1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 ITU= 0 Eigenvalues --- 0.00303 0.00360 0.00676 0.00879 0.01019 Eigenvalues --- 0.01290 0.01514 0.01641 0.01890 0.01990 Eigenvalues --- 0.02235 0.02348 0.02405 0.02542 0.02587 Eigenvalues --- 0.02619 0.02636 0.02690 0.02704 0.02738 Eigenvalues --- 0.02750 0.02766 0.02772 0.02779 0.02781 Eigenvalues --- 0.02788 0.02799 0.02806 0.02809 0.02812 Eigenvalues --- 0.02819 0.02821 0.02823 0.02827 0.02836 Eigenvalues --- 0.02839 0.02847 0.02850 0.02853 0.02857 Eigenvalues --- 0.02859 0.02860 0.02865 0.02865 0.02867 Eigenvalues --- 0.02869 0.02871 0.02872 0.02875 0.02875 Eigenvalues --- 0.02877 0.02882 0.02883 0.02885 0.02888 Eigenvalues --- 0.02889 0.02894 0.02903 0.02909 0.02927 Eigenvalues --- 0.02942 0.02976 0.03063 0.03109 0.03125 Eigenvalues --- 0.03170 0.03398 0.03846 0.04332 0.14790 Eigenvalues --- 0.15225 0.15283 0.15481 0.15677 0.15833 Eigenvalues --- 0.15852 0.15930 0.15954 0.15969 0.15982 Eigenvalues --- 0.15983 0.15995 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16001 0.16001 0.16002 0.16002 Eigenvalues --- 0.16002 0.16007 0.16008 0.16010 0.16039 Eigenvalues --- 0.16070 0.16153 0.16275 0.16401 0.18799 Eigenvalues --- 0.19577 0.20422 0.21141 0.21599 0.21871 Eigenvalues --- 0.21889 0.21964 0.21991 0.21996 0.22004 Eigenvalues --- 0.22011 0.22076 0.22117 0.22201 0.22466 Eigenvalues --- 0.22687 0.22778 0.23405 0.23482 0.23558 Eigenvalues --- 0.23758 0.24076 0.24587 0.24804 0.24953 Eigenvalues --- 0.25254 0.26077 0.26757 0.27885 0.32179 Eigenvalues --- 0.33075 0.33132 0.33161 0.33180 0.33198 Eigenvalues --- 0.33215 0.33235 0.33249 0.33257 0.33260 Eigenvalues --- 0.33262 0.33265 0.33271 0.33276 0.33279 Eigenvalues --- 0.33283 0.33285 0.33289 0.33296 0.33325 Eigenvalues --- 0.33336 0.33344 0.33364 0.33468 0.33500 Eigenvalues --- 0.33627 0.33769 0.34371 0.34759 0.36180 Eigenvalues --- 0.38643 0.42379 0.44439 0.45910 0.47991 Eigenvalues --- 0.48730 0.49475 0.49730 0.49872 0.50021 Eigenvalues --- 0.50152 0.50228 0.50307 0.50382 0.50469 Eigenvalues --- 0.50835 0.50962 0.51848 0.52066 0.52311 Eigenvalues --- 0.52791 0.53811 0.54433 0.54553 0.55014 Eigenvalues --- 0.55394 0.55452 0.55739 0.55799 0.55988 Eigenvalues --- 0.56173 0.56222 0.56235 0.56399 0.56417 Eigenvalues --- 0.56568 0.56643 0.56680 0.56703 0.56736 Eigenvalues --- 0.56877 0.56991 0.57024 0.57122 0.57217 Eigenvalues --- 0.57386 0.57404 0.57975 0.60909 0.62301 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 61 60 59 58 57 56 55 54 53 52 RFO step: Lambda=-1.13598911D-06. EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.06508 0.00000 0.93492 0.00000 0.00000 En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00954111 RMS(Int)= 0.00001926 Iteration 2 RMS(Cart)= 0.00003370 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66955 -0.00009 -0.00076 0.00000 -0.00076 2.66879 R2 2.66924 0.00004 -0.00011 0.00000 -0.00011 2.66912 R3 2.83569 -0.00000 -0.00037 0.00000 -0.00037 2.83532 R4 2.66943 0.00001 0.00006 0.00000 0.00006 2.66950 R5 2.83569 0.00002 -0.00039 0.00000 -0.00039 2.83530 R6 2.66935 0.00005 0.00012 0.00000 0.00012 2.66946 R7 2.83562 0.00002 0.00008 0.00000 0.00008 2.83571 R8 2.66941 -0.00000 -0.00043 0.00000 -0.00043 2.66898 R9 2.83563 0.00002 -0.00028 0.00000 -0.00028 2.83535 R10 2.66921 0.00010 0.00012 0.00000 0.00012 2.66933 R11 2.83567 0.00005 -0.00032 0.00000 -0.00032 2.83535 R12 2.83563 0.00003 0.00017 0.00000 0.00017 2.83580 R13 2.65010 0.00003 0.00023 0.00000 0.00023 2.65033 R14 2.65021 -0.00004 0.00016 0.00000 0.00016 2.65037 R15 2.63567 0.00001 0.00004 0.00000 0.00004 2.63571 R16 2.05274 0.00002 0.00020 0.00000 0.00020 2.05294 R17 2.63750 0.00002 -0.00003 0.00000 -0.00003 2.63746 R18 2.05409 0.00001 0.00005 0.00000 0.00005 2.05414 R19 2.63752 0.00001 -0.00002 0.00000 -0.00002 2.63750 R20 2.05380 0.00001 0.00002 0.00000 0.00002 2.05382 R21 2.63575 -0.00002 -0.00009 0.00000 -0.00009 2.63565 R22 2.05410 0.00000 0.00002 0.00000 0.00002 2.05412 R23 2.05273 0.00003 0.00036 0.00000 0.00036 2.05309 R24 2.65001 0.00006 0.00032 0.00000 0.00032 2.65033 R25 2.64997 0.00008 0.00025 0.00000 0.00025 2.65021 R26 2.63566 0.00002 0.00009 0.00000 0.00009 2.63575 R27 2.05273 0.00002 0.00048 0.00000 0.00048 2.05321 R28 2.63757 0.00000 -0.00000 0.00000 -0.00000 2.63756 R29 2.05411 0.00000 -0.00001 0.00000 -0.00001 2.05410 R30 2.63763 -0.00004 -0.00013 0.00000 -0.00013 2.63750 R31 2.05380 0.00001 0.00002 0.00000 0.00002 2.05383 R32 2.63575 -0.00002 -0.00023 0.00000 -0.00023 2.63552 R33 2.05409 0.00001 0.00002 0.00000 0.00002 2.05411 R34 2.05282 -0.00002 -0.00002 0.00000 -0.00002 2.05280 R35 2.65019 -0.00001 0.00041 0.00000 0.00041 2.65059 R36 2.65007 0.00003 0.00043 0.00000 0.00043 2.65050 R37 2.63568 0.00000 -0.00009 0.00000 -0.00009 2.63559 R38 2.05270 0.00004 0.00038 0.00000 0.00038 2.05308 R39 2.63750 0.00002 -0.00016 0.00000 -0.00016 2.63735 R40 2.05410 0.00000 -0.00002 0.00000 -0.00002 2.05409 R41 2.63752 0.00001 -0.00008 0.00000 -0.00008 2.63745 R42 2.05381 0.00000 0.00003 0.00000 0.00003 2.05384 R43 2.63570 0.00000 0.00001 0.00000 0.00001 2.63570 R44 2.05409 0.00001 0.00000 0.00000 0.00000 2.05409 R45 2.05279 -0.00000 0.00005 0.00000 0.00005 2.05283 R46 2.65016 -0.00000 0.00042 0.00000 0.00042 2.65058 R47 2.65026 -0.00003 0.00030 0.00000 0.00030 2.65057 R48 2.63568 0.00000 -0.00002 0.00000 -0.00002 2.63566 R49 2.05273 0.00002 0.00012 0.00000 0.00012 2.05286 R50 2.63750 0.00002 -0.00006 0.00000 -0.00006 2.63744 R51 2.05409 0.00001 0.00005 0.00000 0.00005 2.05414 R52 2.63750 0.00002 0.00004 0.00000 0.00004 2.63754 R53 2.05380 0.00001 0.00002 0.00000 0.00002 2.05382 R54 2.63574 -0.00002 -0.00017 0.00000 -0.00017 2.63556 R55 2.05410 0.00000 0.00000 0.00000 0.00000 2.05410 R56 2.05279 0.00001 0.00016 0.00000 0.00016 2.05295 R57 2.65007 0.00004 0.00011 0.00000 0.00011 2.65018 R58 2.65000 0.00006 0.00059 0.00000 0.00059 2.65059 R59 2.63569 -0.00000 -0.00007 0.00000 -0.00007 2.63562 R60 2.05276 0.00000 0.00006 0.00000 0.00006 2.05282 R61 2.63764 -0.00004 -0.00025 0.00000 -0.00025 2.63739 R62 2.05410 0.00001 -0.00000 0.00000 -0.00000 2.05410 R63 2.63753 0.00001 0.00023 0.00000 0.00023 2.63776 R64 2.05380 0.00001 0.00005 0.00000 0.00005 2.05385 R65 2.63571 0.00001 -0.00013 0.00000 -0.00013 2.63558 R66 2.05411 0.00000 -0.00004 0.00000 -0.00004 2.05407 R67 2.05271 0.00003 0.00044 0.00000 0.00044 2.05315 R68 2.65006 0.00002 0.00031 0.00000 0.00031 2.65037 R69 2.65018 -0.00001 0.00037 0.00000 0.00037 2.65055 R70 2.63570 0.00001 0.00007 0.00000 0.00007 2.63577 R71 2.05277 0.00001 0.00004 0.00000 0.00004 2.05280 R72 2.63755 -0.00000 -0.00020 0.00000 -0.00020 2.63735 R73 2.05409 0.00001 0.00000 0.00000 0.00000 2.05409 R74 2.63749 0.00003 -0.00008 0.00000 -0.00008 2.63741 R75 2.05381 0.00000 0.00003 0.00000 0.00003 2.05384 R76 2.63570 0.00000 -0.00018 0.00000 -0.00018 2.63552 R77 2.05410 0.00001 0.00000 0.00000 0.00000 2.05410 R78 2.05273 0.00003 0.00039 0.00000 0.00039 2.05311 A1 2.09443 0.00001 -0.00019 0.00000 -0.00019 2.09424 A2 2.09455 -0.00004 0.00044 0.00000 0.00044 2.09499 A3 2.09421 0.00003 -0.00026 0.00000 -0.00026 2.09395 A4 2.09436 0.00001 0.00057 0.00000 0.00057 2.09493 A5 2.09455 -0.00007 -0.00088 0.00000 -0.00088 2.09367 A6 2.09427 0.00006 0.00031 0.00000 0.00031 2.09459 A7 2.09434 0.00001 -0.00039 0.00000 -0.00039 2.09395 A8 2.09449 -0.00002 -0.00003 0.00000 -0.00003 2.09446 A9 2.09435 0.00000 0.00042 0.00000 0.00042 2.09477 A10 2.09439 -0.00000 -0.00012 0.00000 -0.00012 2.09427 A11 2.09442 0.00002 0.00040 0.00000 0.00040 2.09482 A12 2.09437 -0.00002 -0.00028 0.00000 -0.00028 2.09409 A13 2.09448 -0.00004 0.00029 0.00000 0.00029 2.09477 A14 2.09445 -0.00002 0.00047 0.00000 0.00047 2.09492 A15 2.09426 0.00006 -0.00076 0.00000 -0.00076 2.09349 A16 2.09437 0.00001 -0.00016 0.00000 -0.00016 2.09421 A17 2.09459 -0.00009 0.00019 0.00000 0.00019 2.09478 A18 2.09422 0.00008 -0.00002 0.00000 -0.00002 2.09419 A19 2.10808 0.00003 -0.00014 0.00000 -0.00014 2.10794 A20 2.10851 -0.00006 0.00008 0.00000 0.00008 2.10859 A21 2.06660 0.00003 0.00006 0.00000 0.00006 2.06666 A22 2.10907 -0.00001 -0.00013 0.00000 -0.00013 2.10894 A23 2.08318 0.00002 0.00029 0.00000 0.00029 2.08346 A24 2.09093 -0.00001 -0.00016 0.00000 -0.00016 2.09077 A25 2.09788 -0.00003 -0.00003 0.00000 -0.00003 2.09785 A26 2.08859 0.00001 0.00020 0.00000 0.00020 2.08879 A27 2.09671 0.00001 -0.00017 0.00000 -0.00017 2.09654 A28 2.08591 0.00002 0.00019 0.00000 0.00019 2.08610 A29 2.09865 -0.00001 -0.00016 0.00000 -0.00016 2.09850 A30 2.09862 -0.00001 -0.00004 0.00000 -0.00004 2.09859 A31 2.09781 0.00000 -0.00008 0.00000 -0.00008 2.09773 A32 2.09673 0.00000 -0.00012 0.00000 -0.00012 2.09661 A33 2.08863 -0.00001 0.00020 0.00000 0.00020 2.08884 A34 2.10908 -0.00001 -0.00001 0.00000 -0.00001 2.10907 A35 2.08325 0.00000 0.00034 0.00000 0.00034 2.08360 A36 2.09085 0.00001 -0.00034 0.00000 -0.00034 2.09051 A37 2.10782 0.00006 0.00138 0.00000 0.00138 2.10920 A38 2.10843 -0.00000 -0.00119 0.00000 -0.00119 2.10724 A39 2.06694 -0.00005 -0.00019 0.00000 -0.00019 2.06674 A40 2.10902 -0.00001 -0.00013 0.00000 -0.00013 2.10889 A41 2.08296 0.00004 0.00043 0.00000 0.00043 2.08339 A42 2.09120 -0.00003 -0.00030 0.00000 -0.00030 2.09090 A43 2.09770 0.00002 0.00007 0.00000 0.00007 2.09777 A44 2.08864 -0.00000 0.00005 0.00000 0.00005 2.08870 A45 2.09684 -0.00002 -0.00013 0.00000 -0.00013 2.09671 A46 2.08602 0.00001 0.00011 0.00000 0.00011 2.08613 A47 2.09857 0.00000 -0.00007 0.00000 -0.00007 2.09850 A48 2.09860 -0.00001 -0.00005 0.00000 -0.00005 2.09855 A49 2.09784 -0.00001 -0.00012 0.00000 -0.00012 2.09772 A50 2.09677 -0.00000 -0.00014 0.00000 -0.00014 2.09663 A51 2.08858 0.00001 0.00026 0.00000 0.00026 2.08883 A52 2.10884 0.00004 0.00025 0.00000 0.00025 2.10909 A53 2.08313 0.00001 0.00023 0.00000 0.00023 2.08336 A54 2.09121 -0.00005 -0.00048 0.00000 -0.00048 2.09073 A55 2.10808 0.00002 -0.00072 0.00000 -0.00072 2.10737 A56 2.10840 -0.00001 0.00107 0.00000 0.00107 2.10947 A57 2.06670 -0.00000 -0.00035 0.00000 -0.00035 2.06635 A58 2.10908 -0.00001 0.00001 0.00000 0.00001 2.10909 A59 2.08318 0.00001 0.00105 0.00000 0.00105 2.08423 A60 2.09092 0.00000 -0.00106 0.00000 -0.00106 2.08986 A61 2.09776 0.00001 0.00015 0.00000 0.00015 2.09791 A62 2.08863 -0.00000 0.00001 0.00000 0.00001 2.08864 A63 2.09679 -0.00001 -0.00016 0.00000 -0.00016 2.09663 A64 2.08595 0.00001 0.00010 0.00000 0.00010 2.08605 A65 2.09862 -0.00000 -0.00002 0.00000 -0.00002 2.09860 A66 2.09862 -0.00000 -0.00008 0.00000 -0.00008 2.09854 A67 2.09790 -0.00002 -0.00013 0.00000 -0.00013 2.09777 A68 2.09678 0.00000 -0.00003 0.00000 -0.00003 2.09674 A69 2.08850 0.00002 0.00016 0.00000 0.00016 2.08867 A70 2.10896 0.00002 0.00022 0.00000 0.00022 2.10918 A71 2.08325 -0.00000 0.00038 0.00000 0.00038 2.08363 A72 2.09097 -0.00001 -0.00059 0.00000 -0.00059 2.09038 A73 2.10843 -0.00005 -0.00048 0.00000 -0.00048 2.10795 A74 2.10821 0.00001 0.00075 0.00000 0.00075 2.10896 A75 2.06654 0.00004 -0.00026 0.00000 -0.00026 2.06628 A76 2.10911 -0.00001 0.00004 0.00000 0.00004 2.10914 A77 2.08323 0.00001 0.00047 0.00000 0.00047 2.08369 A78 2.09085 0.00000 -0.00050 0.00000 -0.00050 2.09034 A79 2.09788 -0.00002 0.00002 0.00000 0.00002 2.09789 A80 2.08861 0.00000 0.00011 0.00000 0.00011 2.08872 A81 2.09669 0.00002 -0.00013 0.00000 -0.00013 2.09657 A82 2.08590 0.00001 0.00009 0.00000 0.00009 2.08598 A83 2.09864 -0.00001 -0.00007 0.00000 -0.00007 2.09857 A84 2.09865 -0.00001 -0.00001 0.00000 -0.00001 2.09863 A85 2.09785 -0.00001 -0.00004 0.00000 -0.00004 2.09782 A86 2.09671 0.00001 -0.00010 0.00000 -0.00010 2.09661 A87 2.08861 -0.00000 0.00014 0.00000 0.00014 2.08876 A88 2.10908 -0.00001 0.00017 0.00000 0.00017 2.10925 A89 2.08327 -0.00000 0.00049 0.00000 0.00049 2.08376 A90 2.09083 0.00001 -0.00066 0.00000 -0.00066 2.09017 A91 2.10830 -0.00001 -0.00104 0.00000 -0.00104 2.10726 A92 2.10797 0.00005 0.00147 0.00000 0.00147 2.10944 A93 2.06691 -0.00005 -0.00044 0.00000 -0.00044 2.06648 A94 2.10886 0.00003 0.00044 0.00000 0.00044 2.10930 A95 2.08310 0.00001 0.00029 0.00000 0.00029 2.08340 A96 2.09121 -0.00005 -0.00074 0.00000 -0.00074 2.09048 A97 2.09784 -0.00001 -0.00018 0.00000 -0.00018 2.09766 A98 2.08854 0.00001 0.00039 0.00000 0.00039 2.08893 A99 2.09680 -0.00001 -0.00021 0.00000 -0.00021 2.09659 A100 2.08600 0.00001 0.00011 0.00000 0.00011 2.08611 A101 2.09861 -0.00001 -0.00006 0.00000 -0.00006 2.09854 A102 2.09858 -0.00000 -0.00005 0.00000 -0.00005 2.09853 A103 2.09776 0.00001 0.00002 0.00000 0.00002 2.09778 A104 2.09687 -0.00002 -0.00028 0.00000 -0.00028 2.09659 A105 2.08856 0.00001 0.00025 0.00000 0.00025 2.08881 A106 2.10898 -0.00000 0.00004 0.00000 0.00004 2.10903 A107 2.08303 0.00003 0.00037 0.00000 0.00037 2.08341 A108 2.09116 -0.00003 -0.00042 0.00000 -0.00042 2.09075 A109 2.10859 -0.00005 0.00087 0.00000 0.00087 2.10946 A110 2.10788 0.00004 -0.00063 0.00000 -0.00063 2.10725 A111 2.06671 0.00000 -0.00024 0.00000 -0.00024 2.06647 A112 2.10895 0.00002 0.00015 0.00000 0.00015 2.10909 A113 2.08329 -0.00001 0.00037 0.00000 0.00037 2.08366 A114 2.09094 -0.00001 -0.00051 0.00000 -0.00051 2.09043 A115 2.09791 -0.00002 -0.00012 0.00000 -0.00012 2.09778 A116 2.08851 0.00002 0.00011 0.00000 0.00011 2.08862 A117 2.09676 0.00000 0.00002 0.00000 0.00002 2.09678 A118 2.08595 0.00001 0.00012 0.00000 0.00012 2.08606 A119 2.09860 -0.00000 -0.00002 0.00000 -0.00002 2.09859 A120 2.09863 -0.00000 -0.00010 0.00000 -0.00010 2.09853 A121 2.09776 0.00001 0.00014 0.00000 0.00014 2.09790 A122 2.09681 -0.00001 -0.00019 0.00000 -0.00019 2.09662 A123 2.08861 0.00000 0.00005 0.00000 0.00005 2.08867 A124 2.10908 -0.00001 -0.00004 0.00000 -0.00004 2.10904 A125 2.08318 0.00001 0.00104 0.00000 0.00104 2.08422 A126 2.09092 0.00001 -0.00101 0.00000 -0.00101 2.08991 D1 -0.00037 0.00001 0.00005 0.00000 0.00005 -0.00032 D2 3.14094 0.00003 0.00081 0.00000 0.00081 -3.14143 D3 3.14115 -0.00000 -0.00362 0.00000 -0.00362 3.13753 D4 -0.00072 0.00001 -0.00286 0.00000 -0.00286 -0.00358 D5 0.00014 -0.00001 0.00168 0.00000 0.00168 0.00182 D6 -3.14138 -0.00000 0.00318 0.00000 0.00318 -3.13820 D7 -3.14138 0.00001 0.00535 0.00000 0.00535 -3.13604 D8 0.00028 0.00001 0.00684 0.00000 0.00684 0.00713 D9 1.95556 0.00001 0.00223 0.00000 0.00223 1.95779 D10 -1.18653 0.00002 0.00339 0.00000 0.00339 -1.18313 D11 -1.18610 0.00000 -0.00144 0.00000 -0.00144 -1.18754 D12 1.95499 0.00001 -0.00027 0.00000 -0.00027 1.95472 D13 0.00000 -0.00000 -0.00099 0.00000 -0.00099 -0.00099 D14 3.14145 0.00000 -0.00142 0.00000 -0.00142 3.14003 D15 -3.14131 -0.00001 -0.00175 0.00000 -0.00175 3.14012 D16 0.00013 -0.00001 -0.00218 0.00000 -0.00218 -0.00205 D17 1.95736 -0.00002 0.00295 0.00000 0.00295 1.96031 D18 -1.18416 -0.00002 0.00314 0.00000 0.00314 -1.18102 D19 -1.18450 -0.00001 0.00371 0.00000 0.00371 -1.18080 D20 1.95716 -0.00001 0.00390 0.00000 0.00390 1.96106 D21 0.00060 -0.00002 0.00020 0.00000 0.00020 0.00081 D22 3.14107 0.00001 0.00202 0.00000 0.00202 -3.14009 D23 -3.14084 -0.00002 0.00063 0.00000 0.00063 -3.14021 D24 -0.00037 0.00001 0.00245 0.00000 0.00245 0.00208 D25 -1.18528 -0.00000 0.00871 0.00000 0.00871 -1.17657 D26 1.95639 0.00000 0.00972 0.00000 0.00972 1.96611 D27 1.95617 0.00000 0.00828 0.00000 0.00828 1.96445 D28 -1.18535 0.00000 0.00929 0.00000 0.00929 -1.17606 D29 -0.00084 0.00002 0.00153 0.00000 0.00153 0.00069 D30 3.13974 0.00004 0.00000 0.00000 0.00000 3.13975 D31 -3.14131 -0.00001 -0.00029 0.00000 -0.00029 3.14159 D32 -0.00073 0.00001 -0.00181 0.00000 -0.00181 -0.00254 D33 1.95733 -0.00001 0.00213 0.00000 0.00213 1.95946 D34 -1.18408 -0.00002 0.00055 0.00000 0.00055 -1.18353 D35 -1.18538 0.00002 0.00395 0.00000 0.00395 -1.18143 D36 1.95639 0.00001 0.00236 0.00000 0.00236 1.95876 D37 0.00047 -0.00001 -0.00247 0.00000 -0.00247 -0.00201 D38 -3.14120 -0.00002 -0.00397 0.00000 -0.00397 3.13802 D39 -3.14011 -0.00003 -0.00095 0.00000 -0.00095 -3.14106 D40 0.00141 -0.00003 -0.00244 0.00000 -0.00244 -0.00104 D41 -1.18495 -0.00002 0.00502 0.00000 0.00502 -1.17993 D42 1.95667 -0.00002 0.00537 0.00000 0.00537 1.96204 D43 1.95563 -0.00000 0.00349 0.00000 0.00349 1.95913 D44 -1.18593 -0.00001 0.00384 0.00000 0.00384 -1.18209 D45 1.95401 0.00000 0.00693 0.00000 0.00693 1.96094 D46 -1.18797 0.00002 0.00747 0.00000 0.00747 -1.18050 D47 -1.18751 0.00001 0.00842 0.00000 0.00842 -1.17909 D48 1.95369 0.00002 0.00896 0.00000 0.00896 1.96266 D49 -3.13970 0.00001 -0.00003 0.00000 -0.00003 -3.13973 D50 0.00567 0.00001 0.00115 0.00000 0.00115 0.00682 D51 0.00228 -0.00000 -0.00056 0.00000 -0.00056 0.00172 D52 -3.13554 -0.00000 0.00062 0.00000 0.00062 -3.13492 D53 -3.13859 -0.00002 -0.00125 0.00000 -0.00125 -3.13984 D54 0.00645 -0.00001 0.00078 0.00000 0.00078 0.00724 D55 0.00263 -0.00000 -0.00072 0.00000 -0.00072 0.00191 D56 -3.13552 0.00000 0.00131 0.00000 0.00131 -3.13421 D57 -0.00462 -0.00000 0.00099 0.00000 0.00099 -0.00363 D58 3.13903 0.00000 0.00073 0.00000 0.00073 3.13976 D59 3.13318 0.00000 -0.00020 0.00000 -0.00020 3.13298 D60 -0.00635 0.00001 -0.00046 0.00000 -0.00046 -0.00681 D61 0.00202 0.00001 -0.00012 0.00000 -0.00012 0.00190 D62 -3.13942 0.00000 -0.00039 0.00000 -0.00039 -3.13982 D63 3.14155 0.00000 0.00013 0.00000 0.00013 -3.14150 D64 0.00010 -0.00000 -0.00014 0.00000 -0.00014 -0.00004 D65 0.00284 -0.00001 -0.00115 0.00000 -0.00115 0.00170 D66 -3.14137 -0.00001 -0.00023 0.00000 -0.00023 3.14159 D67 -3.13890 -0.00001 -0.00088 0.00000 -0.00088 -3.13977 D68 0.00008 -0.00000 0.00004 0.00000 0.00004 0.00012 D69 -0.00521 0.00001 0.00158 0.00000 0.00158 -0.00363 D70 3.13292 0.00000 -0.00046 0.00000 -0.00046 3.13246 D71 3.13899 0.00000 0.00067 0.00000 0.00067 3.13966 D72 -0.00607 -0.00000 -0.00137 0.00000 -0.00137 -0.00744 D73 -3.13921 -0.00000 0.00052 0.00000 0.00052 -3.13869 D74 0.00677 -0.00002 0.00020 0.00000 0.00020 0.00696 D75 0.00236 0.00000 0.00018 0.00000 0.00018 0.00253 D76 -3.13486 -0.00001 -0.00014 0.00000 -0.00014 -3.13500 D77 -3.13917 0.00000 -0.00049 0.00000 -0.00049 -3.13966 D78 0.00613 0.00000 -0.00023 0.00000 -0.00023 0.00590 D79 0.00245 0.00000 -0.00015 0.00000 -0.00015 0.00231 D80 -3.13543 -0.00000 0.00011 0.00000 0.00011 -3.13532 D81 -0.00477 -0.00000 -0.00051 0.00000 -0.00051 -0.00528 D82 3.13942 -0.00001 0.00010 0.00000 0.00010 3.13952 D83 3.13242 0.00001 -0.00019 0.00000 -0.00019 3.13223 D84 -0.00657 0.00001 0.00043 0.00000 0.00043 -0.00615 D85 0.00233 0.00000 0.00081 0.00000 0.00081 0.00314 D86 -3.13933 0.00000 0.00087 0.00000 0.00087 -3.13846 D87 3.14132 0.00001 0.00019 0.00000 0.00019 3.14151 D88 -0.00035 0.00001 0.00025 0.00000 0.00025 -0.00010 D89 0.00244 -0.00000 -0.00078 0.00000 -0.00078 0.00166 D90 3.14158 -0.00000 0.00046 0.00000 0.00046 -3.14115 D91 -3.13908 -0.00000 -0.00084 0.00000 -0.00084 -3.13992 D92 0.00005 0.00000 0.00040 0.00000 0.00040 0.00045 D93 -0.00487 -0.00000 0.00045 0.00000 0.00045 -0.00442 D94 3.13299 0.00000 0.00020 0.00000 0.00020 3.13319 D95 3.13917 -0.00000 -0.00078 0.00000 -0.00078 3.13839 D96 -0.00615 0.00000 -0.00103 0.00000 -0.00103 -0.00718 D97 -3.13906 -0.00001 -0.00165 0.00000 -0.00165 -3.14071 D98 0.00564 0.00000 -0.00040 0.00000 -0.00040 0.00524 D99 0.00236 0.00000 -0.00010 0.00000 -0.00010 0.00225 D100 -3.13613 0.00001 0.00115 0.00000 0.00115 -3.13498 D101 -3.13925 0.00001 0.00260 0.00000 0.00260 -3.13665 D102 0.00576 0.00001 0.00115 0.00000 0.00115 0.00691 D103 0.00251 -0.00000 0.00106 0.00000 0.00106 0.00357 D104 -3.13566 0.00000 -0.00040 0.00000 -0.00040 -3.13606 D105 -0.00484 0.00000 -0.00078 0.00000 -0.00078 -0.00562 D106 3.13917 0.00000 -0.00036 0.00000 -0.00036 3.13881 D107 3.13363 -0.00001 -0.00203 0.00000 -0.00203 3.13160 D108 -0.00555 -0.00001 -0.00161 0.00000 -0.00161 -0.00716 D109 0.00241 -0.00000 0.00071 0.00000 0.00071 0.00312 D110 -3.13923 0.00000 0.00025 0.00000 0.00025 -3.13898 D111 3.14158 -0.00000 0.00029 0.00000 0.00029 -3.14132 D112 -0.00006 0.00000 -0.00017 0.00000 -0.00017 -0.00023 D113 0.00242 0.00000 0.00024 0.00000 0.00024 0.00266 D114 3.14159 0.00000 0.00016 0.00000 0.00016 -3.14144 D115 -3.13912 -0.00000 0.00069 0.00000 0.00069 -3.13843 D116 0.00004 -0.00000 0.00061 0.00000 0.00061 0.00066 D117 -0.00492 0.00000 -0.00114 0.00000 -0.00114 -0.00606 D118 3.13323 -0.00000 0.00033 0.00000 0.00033 3.13356 D119 3.13908 0.00000 -0.00106 0.00000 -0.00106 3.13803 D120 -0.00594 -0.00000 0.00041 0.00000 0.00041 -0.00553 D121 -3.13944 0.00001 0.00066 0.00000 0.00066 -3.13879 D122 0.00565 0.00001 0.00095 0.00000 0.00095 0.00660 D123 0.00208 0.00001 -0.00034 0.00000 -0.00034 0.00175 D124 -3.13601 0.00001 -0.00004 0.00000 -0.00004 -3.13606 D125 -3.13896 -0.00001 -0.00171 0.00000 -0.00171 -3.14067 D126 0.00600 -0.00000 0.00081 0.00000 0.00081 0.00681 D127 0.00271 -0.00001 -0.00072 0.00000 -0.00072 0.00198 D128 -3.13552 -0.00000 0.00180 0.00000 0.00180 -3.13372 D129 -0.00450 -0.00001 0.00072 0.00000 0.00072 -0.00378 D130 3.13910 0.00000 0.00005 0.00000 0.00005 3.13915 D131 3.13358 -0.00001 0.00043 0.00000 0.00043 3.13401 D132 -0.00601 0.00000 -0.00024 0.00000 -0.00024 -0.00624 D133 0.00210 0.00001 -0.00004 0.00000 -0.00004 0.00206 D134 -3.13942 0.00001 -0.00027 0.00000 -0.00027 -3.13969 D135 -3.14151 -0.00000 0.00063 0.00000 0.00063 -3.14088 D136 0.00016 -0.00000 0.00040 0.00000 0.00040 0.00055 D137 0.00266 -0.00001 -0.00101 0.00000 -0.00101 0.00165 D138 -3.14142 -0.00000 -0.00020 0.00000 -0.00020 3.14157 D139 -3.13901 -0.00001 -0.00078 0.00000 -0.00078 -3.13979 D140 0.00010 -0.00000 0.00003 0.00000 0.00003 0.00013 D141 -0.00510 0.00001 0.00140 0.00000 0.00140 -0.00370 D142 3.13311 0.00000 -0.00112 0.00000 -0.00112 3.13199 D143 3.13896 0.00000 0.00060 0.00000 0.00060 3.13956 D144 -0.00601 -0.00000 -0.00193 0.00000 -0.00193 -0.00794 D145 -3.13917 0.00000 0.00035 0.00000 0.00035 -3.13882 D146 0.00597 0.00001 0.00141 0.00000 0.00141 0.00738 D147 0.00235 0.00000 0.00017 0.00000 0.00017 0.00252 D148 -3.13569 0.00000 0.00123 0.00000 0.00123 -3.13447 D149 -3.13906 -0.00001 -0.00046 0.00000 -0.00046 -3.13953 D150 0.00668 -0.00002 -0.00059 0.00000 -0.00059 0.00609 D151 0.00260 -0.00000 -0.00028 0.00000 -0.00028 0.00232 D152 -3.13484 -0.00001 -0.00040 0.00000 -0.00040 -3.13524 D153 -0.00498 0.00000 0.00060 0.00000 0.00060 -0.00437 D154 3.13905 0.00000 -0.00050 0.00000 -0.00050 3.13855 D155 3.13305 0.00000 -0.00045 0.00000 -0.00045 3.13260 D156 -0.00611 0.00000 -0.00156 0.00000 -0.00156 -0.00766 D157 0.00262 -0.00000 -0.00126 0.00000 -0.00126 0.00135 D158 -3.13893 -0.00000 -0.00132 0.00000 -0.00132 -3.14024 D159 -3.14142 -0.00000 -0.00016 0.00000 -0.00016 -3.14158 D160 0.00022 -0.00000 -0.00021 0.00000 -0.00021 0.00001 D161 0.00230 0.00000 0.00115 0.00000 0.00115 0.00345 D162 3.14138 0.00001 0.00015 0.00000 0.00015 3.14153 D163 -3.13935 0.00000 0.00121 0.00000 0.00121 -3.13814 D164 -0.00026 0.00001 0.00020 0.00000 0.00020 -0.00006 D165 -0.00494 0.00000 -0.00038 0.00000 -0.00038 -0.00533 D166 3.13247 0.00001 -0.00026 0.00000 -0.00026 3.13222 D167 3.13914 -0.00000 0.00062 0.00000 0.00062 3.13976 D168 -0.00662 0.00001 0.00075 0.00000 0.00075 -0.00587 D169 -3.13955 0.00001 0.00305 0.00000 0.00305 -3.13650 D170 0.00566 0.00001 0.00119 0.00000 0.00119 0.00685 D171 0.00253 -0.00000 0.00191 0.00000 0.00191 0.00444 D172 -3.13545 -0.00000 0.00006 0.00000 0.00006 -3.13540 D173 -3.13879 -0.00001 -0.00245 0.00000 -0.00245 -3.14125 D174 0.00603 0.00000 -0.00095 0.00000 -0.00095 0.00508 D175 0.00231 0.00000 -0.00132 0.00000 -0.00132 0.00100 D176 -3.13604 0.00001 0.00019 0.00000 0.00019 -3.13586 D177 -0.00489 0.00000 -0.00108 0.00000 -0.00108 -0.00598 D178 3.13916 -0.00000 -0.00131 0.00000 -0.00131 3.13785 D179 3.13307 0.00000 0.00078 0.00000 0.00078 3.13385 D180 -0.00606 -0.00000 0.00055 0.00000 0.00055 -0.00550 D181 0.00237 0.00000 -0.00038 0.00000 -0.00038 0.00199 D182 -3.13916 -0.00000 0.00038 0.00000 0.00038 -3.13878 D183 3.14149 0.00000 -0.00016 0.00000 -0.00016 3.14134 D184 -0.00004 0.00000 0.00061 0.00000 0.00061 0.00057 D185 0.00243 -0.00000 0.00098 0.00000 0.00098 0.00341 D186 -3.14151 -0.00000 0.00057 0.00000 0.00057 -3.14094 D187 -3.13922 0.00000 0.00021 0.00000 0.00021 -3.13901 D188 0.00002 -0.00000 -0.00019 0.00000 -0.00019 -0.00017 D189 -0.00481 0.00000 -0.00012 0.00000 -0.00012 -0.00493 D190 3.13353 -0.00001 -0.00162 0.00000 -0.00162 3.13191 D191 3.13912 0.00000 0.00029 0.00000 0.00029 3.13941 D192 -0.00572 -0.00001 -0.00121 0.00000 -0.00121 -0.00694 Item Value Threshold Converged? Maximum Force 0.000103 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.040344 0.001800 NO RMS Displacement 0.009545 0.001200 NO Predicted change in Energy=-7.430866D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C42H30 Framework group C1[X(C42H30)] Deg. of freedom 210 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.985404 1.011527 -0.001335 2 6 0 1.369233 -0.347576 -0.001598 3 6 0 0.384407 -1.360325 -0.001111 4 6 0 -0.984900 -1.013211 0.000849 5 6 0 -1.368707 0.346003 0.001337 6 6 0 -0.383754 1.358501 -0.000982 7 6 0 -0.792390 2.802426 -0.005108 8 6 0 -1.429944 3.364625 -1.120653 9 6 0 -1.808275 4.707076 -1.126639 10 6 0 -1.559296 5.511579 -0.013660 11 6 0 -0.927306 4.963565 1.103598 12 6 0 -0.545886 3.622007 1.106008 13 1 0 -0.046711 3.204545 1.976020 14 1 0 -0.728611 5.581211 1.975715 15 1 0 -1.855334 6.557311 -0.017046 16 1 0 -2.299798 5.123843 -2.002018 17 1 0 -1.634175 2.742403 -1.987447 18 6 0 -2.822870 0.715627 0.001021 19 6 0 -3.632499 0.448692 -1.112636 20 6 0 -4.983457 0.795569 -1.113859 21 6 0 -5.551193 1.410895 0.002894 22 6 0 -4.756622 1.679654 1.118431 23 6 0 -3.404666 1.337208 1.115457 24 1 0 -2.790471 1.556489 1.984202 25 1 0 -5.188749 2.158143 1.993564 26 1 0 -6.604485 1.678839 0.003783 27 1 0 -5.593174 0.581626 -1.987931 28 1 0 -3.199194 -0.037964 -1.982072 29 6 0 -2.031843 -2.087971 0.003319 30 6 0 -2.857594 -2.281999 1.120398 31 6 0 -3.830726 -3.281082 1.125317 32 6 0 -4.000552 -4.101219 0.008938 33 6 0 -3.187266 -3.916593 -1.110165 34 6 0 -2.210011 -2.921449 -1.110599 35 1 0 -1.575800 -2.788677 -1.982506 36 1 0 -3.311038 -4.549591 -1.985105 37 1 0 -4.760319 -4.878381 0.011158 38 1 0 -4.458514 -3.416399 2.002294 39 1 0 -2.738094 -1.641748 1.989974 40 6 0 0.792915 -2.804241 -0.003423 41 6 0 1.431843 -3.367576 -1.117780 42 6 0 1.809159 -4.710290 -1.122761 43 6 0 1.558034 -5.514246 -0.009885 44 6 0 0.924708 -4.965302 1.106185 45 6 0 0.544195 -3.623534 1.107541 46 1 0 0.043643 -3.205898 1.976582 47 1 0 0.724270 -5.582426 1.978263 48 1 0 1.853378 -6.560180 -0.012409 49 1 0 2.301202 -5.127778 -1.997502 50 1 0 1.637088 -2.746441 -1.985057 51 6 0 2.823844 -0.715330 -0.001764 52 6 0 3.406641 -1.334985 1.113200 53 6 0 4.759286 -1.674906 1.116940 54 6 0 5.553682 -1.405414 0.001531 55 6 0 4.984999 -0.792225 -1.116043 56 6 0 3.633472 -0.447945 -1.115489 57 1 0 3.199611 0.037024 -1.985554 58 1 0 5.594670 -0.577787 -1.990010 59 1 0 6.607558 -1.671091 0.003079 60 1 0 5.192031 -2.152070 1.992481 61 1 0 2.792607 -1.555425 1.981775 62 6 0 2.031327 2.087251 0.003423 63 6 0 2.210870 2.921107 -1.109903 64 6 0 3.187365 3.917044 -1.107308 65 6 0 3.998414 4.101910 0.013316 66 6 0 3.826652 3.281764 1.129433 67 6 0 2.854041 2.282238 1.122544 68 1 0 2.732787 1.642147 1.992014 69 1 0 4.452495 3.417526 2.007739 70 1 0 4.757792 4.879444 0.017135 71 1 0 3.312381 4.550267 -1.981905 72 1 0 1.578537 2.787929 -1.983093 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0971417 0.0970856 0.0531963 Standard basis: 6-31G(d) (6D, 7F) There are 690 symmetry adapted cartesian basis functions of A symmetry. There are 690 symmetry adapted basis functions of A symmetry. 690 basis functions, 1296 primitive gaussians, 690 cartesian basis functions 141 alpha electrons 141 beta electrons nuclear repulsion energy 4602.4890922491 Hartrees. NAtoms= 72 NActive= 72 NUniq= 72 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 690 RedAO= T EigKep= 1.37D-04 NBF= 690 NBsUse= 690 1.00D-06 EigRej= -1.00D+00 NBFU= 690 Initial guess from the checkpoint file: "/scratch/webmo-5066/610743/Gau-11051.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.836674 0.000024 0.000004 0.547702 Ang= 66.42 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1618.55042278 A.U. after 10 cycles NFock= 10 Conv=0.54D-08 -V/T= 2.0099 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000124745 -0.000253708 -0.000278499 2 6 -0.000111244 0.000169732 0.000158993 3 6 -0.000032352 0.000010916 0.000019944 4 6 -0.000069058 -0.000005811 0.000208882 5 6 0.000038958 0.000333336 -0.000234410 6 6 0.000099591 0.000038411 -0.000098036 7 6 -0.000069236 -0.000100605 -0.000026242 8 6 0.000048584 -0.000018191 0.000022576 9 6 -0.000062521 0.000050026 -0.000007079 10 6 -0.000006293 -0.000007853 -0.000040566 11 6 0.000089959 -0.000020856 -0.000010652 12 6 -0.000121963 -0.000006665 0.000065079 13 1 0.000110765 0.000097877 -0.000051776 14 1 -0.000007326 -0.000000435 0.000025909 15 1 0.000000142 -0.000005517 -0.000006013 16 1 0.000005286 0.000007470 0.000028366 17 1 -0.000064680 -0.000058241 -0.000009870 18 6 0.000149244 -0.000144330 0.000007327 19 6 -0.000071140 0.000062304 0.000079748 20 6 -0.000007720 -0.000036567 0.000060315 21 6 0.000022204 0.000038059 -0.000055012 22 6 0.000106108 -0.000021433 0.000050576 23 6 0.000017738 -0.000002182 -0.000018823 24 1 -0.000000722 0.000020753 0.000020267 25 1 -0.000029475 0.000003475 -0.000020116 26 1 -0.000006658 0.000004594 -0.000013646 27 1 -0.000010154 0.000010579 -0.000005242 28 1 0.000009501 -0.000141268 -0.000084522 29 6 0.000287862 -0.000122199 0.000051026 30 6 -0.000002239 -0.000000968 -0.000030267 31 6 0.000026925 -0.000017983 -0.000009092 32 6 0.000058606 0.000037401 0.000103881 33 6 -0.000056610 -0.000040441 0.000028601 34 6 -0.000050662 -0.000016895 -0.000167188 35 1 -0.000058791 -0.000047357 -0.000002805 36 1 -0.000015055 0.000004675 0.000008928 37 1 0.000007720 0.000002689 -0.000019040 38 1 0.000002649 -0.000012751 -0.000013663 39 1 -0.000086208 0.000148896 0.000030350 40 6 0.000073925 0.000067852 0.000150371 41 6 0.000004906 -0.000051548 -0.000046872 42 6 0.000078448 0.000036230 0.000007800 43 6 -0.000000337 -0.000025218 0.000031910 44 6 -0.000122133 0.000026781 0.000059242 45 6 0.000104967 -0.000007072 -0.000148121 46 1 -0.000105589 0.000075393 -0.000030871 47 1 0.000013676 -0.000010813 -0.000022334 48 1 0.000005683 -0.000002017 0.000003244 49 1 -0.000020111 -0.000005868 -0.000025921 50 1 0.000016709 -0.000072453 -0.000020103 51 6 -0.000200883 -0.000002583 0.000170732 52 6 0.000026289 -0.000018639 0.000098390 53 6 -0.000076673 -0.000005713 -0.000072973 54 6 -0.000019667 0.000114937 0.000002685 55 6 -0.000076789 -0.000128071 0.000022942 56 6 0.000181376 -0.000028449 -0.000130624 57 1 -0.000005782 -0.000100051 0.000097037 58 1 0.000018414 0.000023816 -0.000001683 59 1 0.000016780 0.000018496 0.000012291 60 1 0.000035433 -0.000007340 0.000011519 61 1 0.000000183 0.000003684 -0.000057429 62 6 -0.000302780 0.000026637 0.000020696 63 6 -0.000028580 0.000044148 0.000172596 64 6 0.000083653 -0.000010387 -0.000008958 65 6 -0.000062572 -0.000040717 -0.000110721 66 6 -0.000051477 -0.000013669 -0.000027581 67 6 -0.000002545 0.000029085 0.000101816 68 1 0.000091571 0.000138530 -0.000059585 69 1 0.000001093 -0.000006339 0.000012665 70 1 -0.000006984 0.000013313 0.000015019 71 1 0.000010145 -0.000001094 -0.000013472 72 1 0.000053169 -0.000039801 0.000018082 ------------------------------------------------------------------- Cartesian Forces: Max 0.000333336 RMS 0.000080147 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000270305 RMS 0.000062354 Search for a local minimum. Step number 62 out of a maximum of 406 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 19 20 21 22 23 24 25 26 27 29 30 31 32 33 28 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 DE= -1.85D-05 DEPred=-7.43D-06 R= 2.50D+00 TightC=F SS= 1.41D+00 RLast= 3.26D-02 DXNew= 8.4090D-02 9.7735D-02 Trust test= 2.50D+00 RLast= 3.26D-02 DXMaxT set to 8.41D-02 ITU= 1 -1 -1 1 -1 1 1 1 -1 -1 -1 -1 1 -1 1 -1 1 -1 -1 1 ITU= 1 -1 -1 1 -1 1 -1 1 0 1 -1 1 -1 -1 1 1 -1 -1 1 0 ITU= 1 0 1 -1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 ITU= 1 0 Eigenvalues --- 0.00376 0.00598 0.00671 0.00813 0.00998 Eigenvalues --- 0.01105 0.01475 0.01727 0.01867 0.02129 Eigenvalues --- 0.02300 0.02337 0.02355 0.02532 0.02584 Eigenvalues --- 0.02606 0.02654 0.02681 0.02705 0.02719 Eigenvalues --- 0.02750 0.02764 0.02771 0.02774 0.02779 Eigenvalues --- 0.02783 0.02787 0.02804 0.02805 0.02809 Eigenvalues --- 0.02819 0.02819 0.02822 0.02826 0.02836 Eigenvalues --- 0.02837 0.02841 0.02846 0.02852 0.02856 Eigenvalues --- 0.02860 0.02862 0.02864 0.02865 0.02866 Eigenvalues --- 0.02867 0.02870 0.02871 0.02872 0.02874 Eigenvalues --- 0.02877 0.02882 0.02882 0.02885 0.02887 Eigenvalues --- 0.02888 0.02890 0.02897 0.02902 0.02926 Eigenvalues --- 0.02928 0.02954 0.03027 0.03074 0.03110 Eigenvalues --- 0.03132 0.03454 0.03631 0.04220 0.14367 Eigenvalues --- 0.15351 0.15448 0.15566 0.15737 0.15827 Eigenvalues --- 0.15858 0.15924 0.15957 0.15969 0.15981 Eigenvalues --- 0.15982 0.15995 0.15997 0.15999 0.16000 Eigenvalues --- 0.16000 0.16001 0.16001 0.16001 0.16002 Eigenvalues --- 0.16003 0.16007 0.16008 0.16018 0.16032 Eigenvalues --- 0.16087 0.16125 0.16269 0.16396 0.18860 Eigenvalues --- 0.19635 0.20221 0.20891 0.21606 0.21749 Eigenvalues --- 0.21857 0.21959 0.21979 0.21995 0.22003 Eigenvalues --- 0.22004 0.22041 0.22092 0.22212 0.22277 Eigenvalues --- 0.22670 0.22888 0.23379 0.23497 0.23570 Eigenvalues --- 0.23710 0.24049 0.24534 0.24826 0.24960 Eigenvalues --- 0.25344 0.25706 0.26300 0.27771 0.32311 Eigenvalues --- 0.33084 0.33144 0.33161 0.33182 0.33190 Eigenvalues --- 0.33215 0.33240 0.33251 0.33257 0.33261 Eigenvalues --- 0.33264 0.33265 0.33273 0.33275 0.33280 Eigenvalues --- 0.33285 0.33287 0.33293 0.33296 0.33327 Eigenvalues --- 0.33337 0.33347 0.33366 0.33465 0.33505 Eigenvalues --- 0.33612 0.33879 0.34264 0.34859 0.36388 Eigenvalues --- 0.38464 0.42522 0.43516 0.44757 0.48063 Eigenvalues --- 0.48575 0.49424 0.49662 0.49899 0.50039 Eigenvalues --- 0.50154 0.50220 0.50283 0.50372 0.50512 Eigenvalues --- 0.50790 0.50876 0.51875 0.51967 0.52203 Eigenvalues --- 0.52870 0.53304 0.54228 0.54436 0.54996 Eigenvalues --- 0.55226 0.55441 0.55658 0.55706 0.55858 Eigenvalues --- 0.56162 0.56232 0.56298 0.56389 0.56468 Eigenvalues --- 0.56554 0.56627 0.56680 0.56698 0.56742 Eigenvalues --- 0.56848 0.56994 0.57033 0.57085 0.57213 Eigenvalues --- 0.57295 0.57491 0.57976 0.60273 0.62204 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 62 61 60 59 58 57 56 55 54 53 RFO step: Lambda=-1.62102402D-05. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: -1.14870 0.24066 0.55363 1.03154 0.32287 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00909799 RMS(Int)= 0.00001458 Iteration 2 RMS(Cart)= 0.00002628 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66879 0.00026 0.00069 -0.00007 0.00062 2.66941 R2 2.66912 0.00025 0.00027 0.00002 0.00029 2.66941 R3 2.83532 0.00013 0.00044 -0.00007 0.00037 2.83569 R4 2.66950 0.00003 -0.00007 -0.00002 -0.00008 2.66941 R5 2.83530 0.00015 0.00044 -0.00000 0.00044 2.83574 R6 2.66946 0.00006 -0.00006 0.00001 -0.00005 2.66941 R7 2.83571 -0.00003 0.00001 0.00001 0.00003 2.83574 R8 2.66898 0.00021 0.00047 0.00000 0.00047 2.66945 R9 2.83535 0.00009 0.00040 -0.00003 0.00037 2.83572 R10 2.66933 0.00020 0.00006 0.00002 0.00008 2.66941 R11 2.83535 0.00016 0.00039 0.00000 0.00039 2.83574 R12 2.83580 0.00002 -0.00008 -0.00000 -0.00008 2.83572 R13 2.65033 -0.00006 -0.00021 0.00004 -0.00018 2.65015 R14 2.65037 -0.00009 -0.00026 0.00005 -0.00021 2.65016 R15 2.63571 -0.00001 -0.00001 -0.00000 -0.00001 2.63570 R16 2.05294 -0.00008 -0.00016 0.00001 -0.00015 2.05280 R17 2.63746 0.00002 0.00008 -0.00001 0.00007 2.63754 R18 2.05414 -0.00001 -0.00003 0.00001 -0.00003 2.05411 R19 2.63750 0.00002 0.00005 -0.00001 0.00005 2.63755 R20 2.05382 0.00001 0.00000 0.00000 0.00001 2.05382 R21 2.63565 0.00001 0.00005 0.00000 0.00005 2.63570 R22 2.05412 -0.00001 -0.00001 0.00001 -0.00001 2.05411 R23 2.05309 -0.00014 -0.00032 0.00003 -0.00030 2.05280 R24 2.65033 -0.00010 -0.00022 0.00004 -0.00018 2.65014 R25 2.65021 0.00001 -0.00012 0.00003 -0.00009 2.65012 R26 2.63575 -0.00002 -0.00006 0.00000 -0.00006 2.63570 R27 2.05321 -0.00016 -0.00045 0.00003 -0.00042 2.05279 R28 2.63756 -0.00001 -0.00002 -0.00000 -0.00002 2.63755 R29 2.05410 0.00000 0.00001 0.00000 0.00001 2.05411 R30 2.63750 0.00001 0.00007 -0.00001 0.00005 2.63756 R31 2.05383 0.00000 -0.00001 0.00001 -0.00000 2.05382 R32 2.63552 0.00007 0.00019 -0.00001 0.00018 2.63570 R33 2.05411 -0.00000 -0.00001 0.00001 0.00000 2.05411 R34 2.05280 -0.00001 -0.00001 -0.00000 -0.00001 2.05279 R35 2.65059 -0.00016 -0.00046 0.00003 -0.00044 2.65016 R36 2.65050 -0.00019 -0.00037 0.00001 -0.00036 2.65014 R37 2.63559 0.00006 0.00010 0.00001 0.00011 2.63570 R38 2.05308 -0.00011 -0.00032 0.00002 -0.00030 2.05279 R39 2.63735 0.00008 0.00021 -0.00001 0.00019 2.63754 R40 2.05409 0.00001 0.00002 0.00001 0.00003 2.05411 R41 2.63745 0.00004 0.00010 -0.00000 0.00010 2.63755 R42 2.05384 -0.00000 -0.00002 0.00000 -0.00002 2.05382 R43 2.63570 0.00000 -0.00001 -0.00001 -0.00001 2.63569 R44 2.05409 0.00000 0.00001 0.00001 0.00002 2.05411 R45 2.05283 -0.00001 -0.00005 0.00001 -0.00004 2.05279 R46 2.65058 -0.00015 -0.00046 0.00004 -0.00043 2.65016 R47 2.65057 -0.00018 -0.00046 0.00003 -0.00043 2.65014 R48 2.63566 0.00001 0.00004 -0.00001 0.00003 2.63569 R49 2.05286 -0.00005 -0.00008 0.00001 -0.00006 2.05280 R50 2.63744 0.00004 0.00011 -0.00001 0.00010 2.63754 R51 2.05414 -0.00001 -0.00003 0.00001 -0.00002 2.05411 R52 2.63754 0.00000 0.00001 -0.00001 0.00000 2.63754 R53 2.05382 0.00000 -0.00001 0.00000 -0.00000 2.05382 R54 2.63556 0.00004 0.00014 0.00001 0.00014 2.63571 R55 2.05410 -0.00000 0.00000 0.00001 0.00001 2.05411 R56 2.05295 -0.00008 -0.00017 0.00002 -0.00015 2.05279 R57 2.65018 0.00000 -0.00009 0.00003 -0.00006 2.65012 R58 2.65059 -0.00020 -0.00049 0.00004 -0.00045 2.65014 R59 2.63562 0.00004 0.00009 0.00001 0.00009 2.63571 R60 2.05282 -0.00001 -0.00003 -0.00000 -0.00003 2.05278 R61 2.63739 0.00005 0.00018 -0.00002 0.00016 2.63755 R62 2.05410 0.00000 0.00001 0.00001 0.00002 2.05411 R63 2.63776 -0.00008 -0.00021 0.00001 -0.00021 2.63755 R64 2.05385 -0.00001 -0.00003 0.00001 -0.00002 2.05382 R65 2.63558 0.00003 0.00012 -0.00001 0.00012 2.63569 R66 2.05407 0.00001 0.00004 0.00001 0.00004 2.05411 R67 2.05315 -0.00014 -0.00039 0.00002 -0.00037 2.05278 R68 2.65037 -0.00015 -0.00023 0.00001 -0.00022 2.65015 R69 2.65055 -0.00015 -0.00042 0.00003 -0.00039 2.65015 R70 2.63577 -0.00001 -0.00007 -0.00001 -0.00008 2.63569 R71 2.05280 0.00000 -0.00002 0.00001 -0.00001 2.05279 R72 2.63735 0.00007 0.00020 -0.00000 0.00020 2.63755 R73 2.05409 0.00001 0.00002 0.00001 0.00002 2.05411 R74 2.63741 0.00006 0.00014 -0.00001 0.00013 2.63754 R75 2.05384 -0.00000 -0.00002 0.00000 -0.00001 2.05382 R76 2.63552 0.00009 0.00017 0.00001 0.00018 2.63570 R77 2.05410 0.00001 0.00001 0.00001 0.00001 2.05411 R78 2.05311 -0.00012 -0.00035 0.00003 -0.00032 2.05279 A1 2.09424 0.00007 0.00017 -0.00002 0.00015 2.09439 A2 2.09499 -0.00021 -0.00060 0.00005 -0.00055 2.09444 A3 2.09395 0.00014 0.00044 -0.00003 0.00041 2.09436 A4 2.09493 -0.00010 -0.00054 0.00002 -0.00052 2.09441 A5 2.09367 0.00007 0.00077 -0.00003 0.00074 2.09441 A6 2.09459 0.00003 -0.00023 0.00001 -0.00022 2.09437 A7 2.09395 0.00007 0.00043 0.00001 0.00044 2.09439 A8 2.09446 0.00002 -0.00004 -0.00001 -0.00004 2.09441 A9 2.09477 -0.00010 -0.00039 -0.00001 -0.00040 2.09438 A10 2.09427 0.00009 0.00013 -0.00002 0.00011 2.09439 A11 2.09482 -0.00008 -0.00042 -0.00001 -0.00044 2.09438 A12 2.09409 -0.00001 0.00029 0.00003 0.00032 2.09441 A13 2.09477 -0.00010 -0.00036 -0.00002 -0.00038 2.09439 A14 2.09492 -0.00017 -0.00051 -0.00001 -0.00052 2.09440 A15 2.09349 0.00027 0.00087 0.00003 0.00090 2.09439 A16 2.09421 -0.00003 0.00017 0.00002 0.00019 2.09440 A17 2.09478 -0.00009 -0.00036 -0.00008 -0.00044 2.09434 A18 2.09419 0.00013 0.00019 0.00006 0.00025 2.09444 A19 2.10794 -0.00001 0.00033 0.00003 0.00036 2.10830 A20 2.10859 0.00002 -0.00039 0.00000 -0.00039 2.10820 A21 2.06666 -0.00001 0.00006 -0.00003 0.00003 2.06669 A22 2.10894 0.00004 0.00009 0.00001 0.00010 2.10904 A23 2.08346 -0.00004 -0.00027 0.00007 -0.00020 2.08326 A24 2.09077 0.00000 0.00019 -0.00008 0.00011 2.09088 A25 2.09785 -0.00001 -0.00006 0.00001 -0.00005 2.09781 A26 2.08879 -0.00002 -0.00017 0.00000 -0.00017 2.08863 A27 2.09654 0.00003 0.00023 -0.00001 0.00021 2.09675 A28 2.08610 -0.00005 -0.00013 0.00001 -0.00012 2.08598 A29 2.09850 0.00003 0.00011 -0.00000 0.00011 2.09861 A30 2.09859 0.00002 0.00001 -0.00000 0.00001 2.09860 A31 2.09773 0.00001 0.00007 -0.00000 0.00007 2.09781 A32 2.09661 0.00002 0.00013 -0.00000 0.00013 2.09675 A33 2.08884 -0.00003 -0.00021 0.00001 -0.00021 2.08863 A34 2.10907 0.00002 -0.00005 0.00001 -0.00003 2.10903 A35 2.08360 -0.00005 -0.00035 0.00000 -0.00035 2.08325 A36 2.09051 0.00004 0.00040 -0.00002 0.00039 2.09089 A37 2.10920 -0.00014 -0.00103 -0.00005 -0.00108 2.10812 A38 2.10724 0.00018 0.00100 0.00009 0.00109 2.10833 A39 2.06674 -0.00003 0.00004 -0.00004 -0.00001 2.06674 A40 2.10889 0.00005 0.00011 0.00002 0.00014 2.10903 A41 2.08339 -0.00004 -0.00021 0.00003 -0.00018 2.08321 A42 2.09090 -0.00001 0.00009 -0.00005 0.00004 2.09094 A43 2.09777 0.00002 0.00001 -0.00000 0.00000 2.09778 A44 2.08870 -0.00002 -0.00007 0.00002 -0.00006 2.08864 A45 2.09671 -0.00000 0.00007 -0.00002 0.00006 2.09676 A46 2.08613 -0.00004 -0.00012 -0.00000 -0.00013 2.08600 A47 2.09850 0.00002 0.00008 0.00001 0.00009 2.09859 A48 2.09855 0.00002 0.00004 -0.00000 0.00004 2.09859 A49 2.09772 -0.00000 0.00007 0.00001 0.00008 2.09781 A50 2.09663 0.00002 0.00014 -0.00001 0.00013 2.09675 A51 2.08883 -0.00002 -0.00021 0.00000 -0.00021 2.08862 A52 2.10909 0.00000 -0.00010 0.00001 -0.00009 2.10900 A53 2.08336 -0.00003 -0.00014 0.00004 -0.00011 2.08326 A54 2.09073 0.00002 0.00025 -0.00005 0.00019 2.09092 A55 2.10737 0.00014 0.00078 0.00007 0.00085 2.10822 A56 2.10947 -0.00022 -0.00113 -0.00007 -0.00120 2.10827 A57 2.06635 0.00008 0.00035 -0.00000 0.00035 2.06670 A58 2.10909 0.00001 -0.00003 -0.00001 -0.00004 2.10905 A59 2.08423 -0.00014 -0.00100 0.00002 -0.00098 2.08324 A60 2.08986 0.00013 0.00104 -0.00001 0.00103 2.09089 A61 2.09791 -0.00004 -0.00012 -0.00001 -0.00013 2.09778 A62 2.08864 0.00001 -0.00001 0.00001 0.00000 2.08864 A63 2.09663 0.00003 0.00013 -0.00001 0.00013 2.09676 A64 2.08605 -0.00006 -0.00008 0.00002 -0.00006 2.08599 A65 2.09860 0.00003 0.00001 -0.00001 0.00000 2.09860 A66 2.09854 0.00003 0.00007 -0.00001 0.00006 2.09859 A67 2.09777 0.00001 0.00005 -0.00001 0.00005 2.09782 A68 2.09674 0.00001 0.00002 -0.00001 0.00001 2.09675 A69 2.08867 -0.00002 -0.00007 0.00002 -0.00005 2.08861 A70 2.10918 0.00000 -0.00016 0.00000 -0.00016 2.10902 A71 2.08363 -0.00007 -0.00039 0.00003 -0.00037 2.08326 A72 2.09038 0.00007 0.00055 -0.00003 0.00052 2.09090 A73 2.10795 0.00002 0.00036 -0.00004 0.00032 2.10827 A74 2.10896 -0.00009 -0.00081 0.00007 -0.00074 2.10823 A75 2.06628 0.00007 0.00044 -0.00003 0.00041 2.06669 A76 2.10914 0.00001 -0.00011 0.00001 -0.00010 2.10904 A77 2.08369 -0.00007 -0.00051 0.00006 -0.00044 2.08325 A78 2.09034 0.00006 0.00062 -0.00007 0.00055 2.09089 A79 2.09789 -0.00002 -0.00010 0.00001 -0.00009 2.09780 A80 2.08872 -0.00002 -0.00010 0.00000 -0.00010 2.08863 A81 2.09657 0.00004 0.00019 -0.00001 0.00018 2.09675 A82 2.08598 -0.00004 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-0.00012 -3.13552 D173 -3.14125 0.00005 0.00220 0.00001 0.00221 -3.13904 D174 0.00508 0.00002 0.00107 0.00001 0.00107 0.00615 D175 0.00100 0.00004 0.00137 0.00002 0.00138 0.00238 D176 -3.13586 0.00001 0.00023 0.00001 0.00024 -3.13561 D177 -0.00598 0.00003 0.00118 -0.00006 0.00112 -0.00486 D178 3.13785 0.00004 0.00132 -0.00008 0.00125 3.13910 D179 3.13385 -0.00003 -0.00072 -0.00004 -0.00076 3.13310 D180 -0.00550 -0.00002 -0.00057 -0.00006 -0.00063 -0.00614 D181 0.00199 0.00001 0.00039 0.00001 0.00040 0.00239 D182 -3.13878 -0.00001 -0.00042 0.00001 -0.00041 -3.13919 D183 3.14134 0.00000 0.00024 0.00003 0.00027 -3.14158 D184 0.00057 -0.00002 -0.00057 0.00003 -0.00054 0.00003 D185 0.00341 -0.00003 -0.00105 0.00005 -0.00100 0.00241 D186 -3.14094 -0.00001 -0.00067 0.00003 -0.00064 -3.14158 D187 -3.13901 -0.00000 -0.00024 0.00005 -0.00019 -3.13920 D188 -0.00017 0.00001 0.00014 0.00002 0.00017 -0.00000 D189 -0.00493 0.00000 0.00016 -0.00006 0.00010 -0.00483 D190 3.13191 0.00003 0.00130 -0.00006 0.00124 3.13315 D191 3.13941 -0.00001 -0.00022 -0.00004 -0.00026 3.13915 D192 -0.00694 0.00002 0.00091 -0.00004 0.00088 -0.00606 Item Value Threshold Converged? Maximum Force 0.000270 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.036133 0.001800 NO RMS Displacement 0.009097 0.001200 NO Predicted change in Energy=-7.953348D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C42H30 Framework group C1[X(C42H30)] Deg. of freedom 210 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.823461 1.147759 0.000123 2 6 0 0.582249 1.287010 -0.000002 3 6 0 1.405717 0.139265 0.000112 4 6 0 0.823471 -1.147749 0.000089 5 6 0 -0.582262 -1.287007 0.000009 6 6 0 -1.405715 -0.139253 0.000167 7 6 0 -2.899010 -0.287112 0.000390 8 6 0 -3.569041 -0.808890 -1.115645 9 6 0 -4.957212 -0.944183 -1.117425 10 6 0 -5.700939 -0.564751 0.001032 11 6 0 -5.045632 -0.046666 1.119167 12 6 0 -3.657905 0.093135 1.116735 13 1 0 -3.155236 0.504483 1.987451 14 1 0 -5.614967 0.252001 1.995639 15 1 0 -6.782476 -0.671932 0.001287 16 1 0 -5.457254 -1.348841 -1.993643 17 1 0 -2.995826 -1.113638 -1.986614 18 6 0 -1.200804 -2.654204 -0.000502 19 6 0 -1.083470 -3.494719 -1.116961 20 6 0 -1.660444 -4.764531 -1.119726 21 6 0 -2.361393 -5.219482 -0.001803 22 6 0 -2.482797 -4.393584 1.116780 23 6 0 -1.909953 -3.121898 1.115317 24 1 0 -2.015192 -2.481369 1.986335 25 1 0 -3.026495 -4.737784 1.992829 26 1 0 -2.809410 -6.209682 -0.002303 27 1 0 -1.559681 -5.399419 -1.996259 28 1 0 -0.532540 -3.150147 -1.987461 29 6 0 1.698251 -2.366991 0.000227 30 6 0 1.748069 -3.214713 1.116299 31 6 0 2.563073 -4.346570 1.118642 32 6 0 3.339831 -4.654572 0.000682 33 6 0 3.296947 -3.820347 -1.117482 34 6 0 2.485624 -2.685854 -1.115605 35 1 0 2.463228 -2.036733 -1.986335 36 1 0 3.897748 -4.050713 -1.993563 37 1 0 3.973483 -5.537577 0.000840 38 1 0 2.588784 -4.989285 1.994886 39 1 0 1.140217 -2.985371 1.986896 40 6 0 2.899015 0.287184 0.000325 41 6 0 3.568980 0.809042 -1.115716 42 6 0 4.957151 0.944305 -1.117585 43 6 0 5.700942 0.564798 0.000806 44 6 0 5.045698 0.046687 1.118961 45 6 0 3.657967 -0.093106 1.116606 46 1 0 3.155352 -0.504493 1.987336 47 1 0 5.615080 -0.252022 1.995388 48 1 0 6.782483 0.671951 0.000993 49 1 0 5.457145 1.348999 -1.993815 50 1 0 2.995702 1.113852 -1.986620 51 6 0 1.200810 2.654202 -0.000442 52 6 0 1.910080 3.121743 1.115366 53 6 0 2.482991 4.393402 1.116915 54 6 0 2.361512 5.219433 -0.001558 55 6 0 1.660414 4.764644 -1.119455 56 6 0 1.083386 3.494858 -1.116783 57 1 0 0.532327 3.150436 -1.987258 58 1 0 1.559579 5.399640 -1.995902 59 1 0 2.809574 6.209612 -0.001997 60 1 0 3.026784 4.737474 1.992956 61 1 0 2.015355 2.481123 1.986310 62 6 0 -1.698255 2.366971 0.000188 63 6 0 -2.485549 2.685797 -1.115717 64 6 0 -3.296918 3.820254 -1.117672 65 6 0 -3.339940 4.654481 0.000487 66 6 0 -2.563263 4.346522 1.118513 67 6 0 -1.748211 3.214699 1.116248 68 1 0 -1.140401 2.985407 1.986891 69 1 0 -2.589080 4.989236 1.994754 70 1 0 -3.973633 5.537456 0.000589 71 1 0 -3.897646 4.050592 -1.993810 72 1 0 -2.463027 2.036686 -1.986450 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0971018 0.0970923 0.0532021 Standard basis: 6-31G(d) (6D, 7F) There are 690 symmetry adapted cartesian basis functions of A symmetry. There are 690 symmetry adapted basis functions of A symmetry. 690 basis functions, 1296 primitive gaussians, 690 cartesian basis functions 141 alpha electrons 141 beta electrons nuclear repulsion energy 4602.1233204481 Hartrees. NAtoms= 72 NActive= 72 NUniq= 72 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 690 RedAO= T EigKep= 1.37D-04 NBF= 690 NBsUse= 690 1.00D-06 EigRej= -1.00D+00 NBFU= 690 Initial guess from the checkpoint file: "/scratch/webmo-5066/610743/Gau-11051.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.766641 0.000010 -0.000051 -0.642076 Ang= 79.89 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1618.55041347 A.U. after 9 cycles NFock= 9 Conv=0.89D-08 -V/T= 2.0099 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001173 0.000010242 0.000020819 2 6 -0.000009605 0.000003079 0.000005826 3 6 -0.000006111 0.000001177 0.000002910 4 6 0.000006011 -0.000002431 -0.000029631 5 6 0.000004425 0.000003218 0.000007453 6 6 0.000007282 0.000007954 -0.000000899 7 6 0.000002548 -0.000006100 -0.000008798 8 6 0.000008476 -0.000000333 0.000005055 9 6 0.000001254 0.000002221 -0.000001566 10 6 -0.000000707 -0.000006128 0.000001395 11 6 -0.000004434 -0.000001997 -0.000000902 12 6 0.000002424 -0.000000404 0.000006972 13 1 0.000006014 0.000000346 -0.000003904 14 1 -0.000002595 0.000001631 0.000001200 15 1 0.000000765 -0.000000187 -0.000000035 16 1 -0.000001326 0.000000336 0.000001276 17 1 -0.000001900 0.000001165 -0.000001981 18 6 -0.000023141 -0.000002690 0.000018434 19 6 0.000011360 -0.000000369 -0.000001881 20 6 -0.000006996 -0.000007499 0.000004228 21 6 0.000001301 -0.000001369 -0.000000137 22 6 0.000005543 -0.000000497 -0.000004589 23 6 0.000001374 0.000002720 -0.000009445 24 1 0.000005605 -0.000002324 0.000001125 25 1 0.000001609 -0.000000091 0.000000364 26 1 -0.000001216 -0.000000295 0.000000869 27 1 -0.000000525 -0.000000552 -0.000001823 28 1 -0.000000006 0.000006464 -0.000006354 29 6 0.000013503 -0.000008153 0.000013945 30 6 -0.000011101 -0.000007262 -0.000002851 31 6 -0.000003085 0.000001927 0.000000148 32 6 -0.000000630 0.000003853 -0.000002458 33 6 0.000008396 0.000013452 -0.000003414 34 6 0.000006138 0.000004194 -0.000007070 35 1 -0.000003050 -0.000006262 0.000001236 36 1 -0.000001123 -0.000001316 0.000001324 37 1 0.000000115 0.000000045 -0.000001218 38 1 -0.000002543 0.000000606 0.000001493 39 1 -0.000002113 0.000001028 -0.000006367 40 6 0.000000625 0.000005754 0.000001669 41 6 -0.000004646 -0.000001743 -0.000006373 42 6 -0.000002179 0.000001975 0.000001662 43 6 -0.000001342 -0.000005098 0.000001627 44 6 0.000005048 -0.000003918 -0.000000925 45 6 0.000000423 -0.000005459 -0.000002255 46 1 -0.000005184 0.000001985 0.000002955 47 1 0.000002626 0.000001260 -0.000001548 48 1 -0.000000917 -0.000000220 -0.000000007 49 1 0.000001113 -0.000000398 -0.000001394 50 1 0.000002591 0.000002997 0.000002030 51 6 0.000022495 -0.000013948 -0.000018022 52 6 -0.000006370 0.000007343 0.000009239 53 6 -0.000002394 -0.000001949 0.000002003 54 6 -0.000001778 0.000001880 -0.000001164 55 6 0.000004382 -0.000008538 0.000000141 56 6 -0.000011854 0.000001656 0.000001344 57 1 0.000002731 0.000009249 0.000004303 58 1 0.000000510 -0.000000667 0.000002045 59 1 0.000001187 -0.000001045 -0.000000391 60 1 -0.000001779 0.000000461 -0.000000256 61 1 -0.000004568 -0.000002388 0.000000470 62 6 -0.000024474 -0.000011546 -0.000017209 63 6 -0.000005095 0.000005362 0.000009376 64 6 -0.000008088 0.000014296 -0.000001277 65 6 0.000001414 0.000004501 0.000000984 66 6 0.000003423 0.000000943 -0.000001060 67 6 0.000010367 -0.000007270 0.000008957 68 1 0.000002802 0.000002948 0.000004170 69 1 0.000002311 0.000000171 -0.000001407 70 1 -0.000000214 0.000000736 0.000001036 71 1 0.000000790 -0.000001802 -0.000001013 72 1 0.000002935 -0.000006927 -0.000000459 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029631 RMS 0.000006296 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000024231 RMS 0.000005694 Search for a local minimum. Step number 63 out of a maximum of 406 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 19 20 21 22 23 24 25 26 27 29 30 31 32 33 28 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 DE= 9.31D-06 DEPred=-7.95D-06 R=-1.17D+00 Trust test=-1.17D+00 RLast= 2.99D-02 DXMaxT set to 5.00D-02 ITU= -1 1 -1 -1 1 -1 1 1 1 -1 -1 -1 -1 1 -1 1 -1 1 -1 -1 ITU= 1 1 -1 -1 1 -1 1 -1 1 0 1 -1 1 -1 -1 1 1 -1 -1 1 ITU= 0 1 0 1 -1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 0 1 0 Eigenvalues --- 0.00001 0.00312 0.00400 0.00749 0.00951 Eigenvalues --- 0.01114 0.01307 0.01728 0.01938 0.02049 Eigenvalues --- 0.02152 0.02163 0.02446 0.02512 0.02590 Eigenvalues --- 0.02593 0.02628 0.02664 0.02708 0.02731 Eigenvalues --- 0.02749 0.02769 0.02777 0.02780 0.02781 Eigenvalues --- 0.02786 0.02802 0.02806 0.02808 0.02814 Eigenvalues --- 0.02817 0.02822 0.02826 0.02827 0.02837 Eigenvalues --- 0.02842 0.02844 0.02849 0.02854 0.02855 Eigenvalues --- 0.02860 0.02863 0.02865 0.02867 0.02867 Eigenvalues --- 0.02869 0.02872 0.02872 0.02875 0.02877 Eigenvalues --- 0.02880 0.02881 0.02884 0.02887 0.02891 Eigenvalues --- 0.02894 0.02895 0.02904 0.02921 0.02934 Eigenvalues --- 0.02955 0.03015 0.03023 0.03067 0.03181 Eigenvalues --- 0.03523 0.03740 0.04048 0.05912 0.11873 Eigenvalues --- 0.14713 0.15010 0.15422 0.15653 0.15792 Eigenvalues --- 0.15875 0.15939 0.15945 0.15966 0.15984 Eigenvalues --- 0.15988 0.15994 0.15997 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16002 Eigenvalues --- 0.16003 0.16007 0.16008 0.16023 0.16042 Eigenvalues --- 0.16091 0.16188 0.16213 0.16554 0.18177 Eigenvalues --- 0.18511 0.20574 0.20757 0.21287 0.21758 Eigenvalues --- 0.21790 0.21972 0.21995 0.21998 0.22000 Eigenvalues --- 0.22008 0.22057 0.22082 0.22190 0.22574 Eigenvalues --- 0.22792 0.22918 0.23268 0.23425 0.23547 Eigenvalues --- 0.23922 0.24358 0.24467 0.24654 0.24895 Eigenvalues --- 0.25344 0.25809 0.26901 0.28535 0.33034 Eigenvalues --- 0.33096 0.33142 0.33164 0.33192 0.33201 Eigenvalues --- 0.33222 0.33232 0.33246 0.33257 0.33263 Eigenvalues --- 0.33264 0.33265 0.33274 0.33275 0.33279 Eigenvalues --- 0.33285 0.33288 0.33297 0.33325 0.33332 Eigenvalues --- 0.33343 0.33368 0.33397 0.33453 0.33564 Eigenvalues --- 0.33636 0.34082 0.34411 0.34849 0.36184 Eigenvalues --- 0.39119 0.41860 0.42961 0.45149 0.46795 Eigenvalues --- 0.48200 0.49083 0.49682 0.49796 0.49970 Eigenvalues --- 0.50172 0.50210 0.50307 0.50375 0.50509 Eigenvalues --- 0.50733 0.51068 0.51681 0.51931 0.52487 Eigenvalues --- 0.52858 0.53199 0.54075 0.54331 0.54980 Eigenvalues --- 0.55420 0.55435 0.55609 0.55809 0.55888 Eigenvalues --- 0.56211 0.56279 0.56325 0.56416 0.56517 Eigenvalues --- 0.56638 0.56667 0.56721 0.56746 0.56805 Eigenvalues --- 0.56932 0.56981 0.57091 0.57148 0.57309 Eigenvalues --- 0.57387 0.58655 0.60174 0.60877 0.71422 Eigenvalue 1 is 5.59D-06 Eigenvector: D44 D42 D7 D73 D5 1 0.22858 0.22763 0.21126 0.18919 0.17140 D77 D47 D3 D26 D48 1 -0.16898 -0.15194 -0.15128 -0.14680 -0.14623 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 63 62 61 60 59 58 57 56 55 54 RFO step: Lambda=-1.94178591D-06. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 10 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.19187 0.80813 0.00000 0.00000 0.00000 En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.04165026 RMS(Int)= 0.00028360 Iteration 2 RMS(Cart)= 0.00069412 RMS(Int)= 0.00001833 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00001833 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66941 -0.00001 -0.00050 -0.00348 -0.00398 2.66543 R2 2.66941 0.00002 -0.00024 0.00394 0.00371 2.67312 R3 2.83569 0.00001 -0.00030 -0.00618 -0.00648 2.82921 R4 2.66941 -0.00000 0.00007 -0.00226 -0.00219 2.66722 R5 2.83574 -0.00000 -0.00035 0.00053 0.00018 2.83592 R6 2.66941 0.00002 0.00004 0.00086 0.00091 2.67032 R7 2.83574 -0.00000 -0.00002 -0.00071 -0.00074 2.83500 R8 2.66945 -0.00002 -0.00038 -0.00103 -0.00141 2.66804 R9 2.83572 0.00000 -0.00030 -0.00378 -0.00407 2.83164 R10 2.66941 -0.00001 -0.00007 0.00146 0.00139 2.67080 R11 2.83574 -0.00000 -0.00031 0.00072 0.00041 2.83615 R12 2.83572 0.00000 0.00006 -0.00118 -0.00111 2.83461 R13 2.65015 -0.00000 0.00014 0.00441 0.00455 2.65470 R14 2.65016 -0.00000 0.00017 0.00635 0.00652 2.65668 R15 2.63570 0.00000 0.00001 -0.00117 -0.00116 2.63454 R16 2.05280 -0.00000 0.00012 -0.00113 -0.00101 2.05179 R17 2.63754 0.00001 -0.00006 -0.00093 -0.00098 2.63655 R18 2.05411 -0.00000 0.00002 0.00067 0.00069 2.05481 R19 2.63755 -0.00000 -0.00004 -0.00126 -0.00129 2.63625 R20 2.05382 0.00000 -0.00000 0.00022 0.00022 2.05404 R21 2.63570 -0.00000 -0.00004 0.00121 0.00117 2.63687 R22 2.05411 -0.00000 0.00000 0.00041 0.00042 2.05453 R23 2.05280 -0.00000 0.00024 0.00038 0.00061 2.05341 R24 2.65014 0.00001 0.00015 0.00192 0.00207 2.65222 R25 2.65012 0.00001 0.00007 0.00291 0.00299 2.65311 R26 2.63570 -0.00000 0.00004 0.00023 0.00027 2.63597 R27 2.05279 0.00000 0.00034 0.00095 0.00128 2.05407 R28 2.63755 -0.00000 0.00001 0.00004 0.00005 2.63760 R29 2.05411 -0.00000 -0.00001 0.00038 0.00037 2.05448 R30 2.63756 -0.00001 -0.00004 0.00003 -0.00002 2.63754 R31 2.05382 -0.00000 0.00000 0.00025 0.00026 2.05408 R32 2.63570 0.00000 -0.00015 0.00008 -0.00006 2.63564 R33 2.05411 0.00000 -0.00000 0.00051 0.00051 2.05462 R34 2.05279 -0.00000 0.00001 -0.00044 -0.00043 2.05235 R35 2.65016 -0.00001 0.00035 0.00320 0.00355 2.65371 R36 2.65014 0.00000 0.00029 -0.00120 -0.00091 2.64923 R37 2.63570 0.00000 -0.00009 0.00169 0.00161 2.63731 R38 2.05279 0.00000 0.00024 0.00049 0.00073 2.05352 R39 2.63754 0.00001 -0.00016 -0.00122 -0.00138 2.63616 R40 2.05411 -0.00000 -0.00002 0.00069 0.00066 2.05478 R41 2.63755 0.00000 -0.00008 -0.00012 -0.00020 2.63735 R42 2.05382 -0.00000 0.00001 0.00035 0.00036 2.05419 R43 2.63569 -0.00000 0.00001 0.00016 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-0.00008 -0.00495 -0.00500 -0.01114 D133 0.00239 0.00000 -0.00027 -0.00417 -0.00441 -0.00203 D134 -3.13920 -0.00000 -0.00040 -0.00619 -0.00659 3.13740 D135 3.14157 0.00000 0.00059 0.00255 0.00317 -3.13845 D136 -0.00001 0.00000 0.00046 0.00053 0.00099 0.00098 D137 0.00243 -0.00000 -0.00063 0.00039 -0.00026 0.00217 D138 -3.14156 -0.00000 -0.00004 -0.00144 -0.00151 3.14011 D139 -3.13917 -0.00000 -0.00050 0.00241 0.00192 -3.13725 D140 0.00002 -0.00000 0.00009 0.00058 0.00067 0.00069 D141 -0.00488 0.00000 0.00096 -0.00386 -0.00293 -0.00781 D142 3.13307 0.00000 -0.00088 -0.00010 -0.00098 3.13209 D143 3.13910 0.00000 0.00037 -0.00204 -0.00169 3.13741 D144 -0.00613 0.00000 -0.00146 0.00173 0.00026 -0.00587 D145 -3.13927 0.00000 0.00036 0.01400 0.01439 -3.12487 D146 0.00601 0.00000 0.00110 -0.00467 -0.00356 0.00245 D147 0.00235 0.00000 0.00014 0.00793 0.00808 0.01042 D148 -3.13556 -0.00000 0.00088 -0.01074 -0.00988 3.13774 D149 -3.13909 -0.00000 -0.00035 -0.01663 -0.01697 3.12712 D150 0.00620 -0.00001 -0.00009 0.00012 0.00008 0.00628 D151 0.00248 -0.00000 -0.00013 -0.01056 -0.01070 -0.00822 D152 -3.13541 -0.00000 0.00014 0.00619 0.00635 -3.12906 D153 -0.00483 -0.00000 0.00037 -0.00049 -0.00013 -0.00496 D154 3.13916 -0.00000 -0.00049 -0.00752 -0.00801 3.13115 D155 3.13306 0.00000 -0.00037 0.01827 0.01788 -3.13225 D156 -0.00613 0.00000 -0.00124 0.01124 0.00999 0.00386 D157 0.00246 -0.00000 -0.00089 -0.00451 -0.00542 -0.00296 D158 -3.13917 0.00000 -0.00087 0.00359 0.00272 -3.13644 D159 -3.14155 0.00000 -0.00002 0.00254 0.00251 -3.13905 D160 0.00001 0.00000 0.00000 0.01065 0.01065 0.01066 D161 0.00233 0.00000 0.00090 0.00191 0.00282 0.00516 D162 3.14152 0.00000 0.00000 0.00466 0.00469 -3.13697 D163 -3.13923 0.00000 0.00088 -0.00620 -0.00532 3.13864 D164 -0.00004 0.00000 -0.00002 -0.00345 -0.00346 -0.00350 D165 -0.00484 -0.00000 -0.00039 0.00574 0.00537 0.00052 D166 3.13303 0.00000 -0.00066 -0.01106 -0.01168 3.12136 D167 3.13914 -0.00000 0.00050 0.00301 0.00351 -3.14053 D168 -0.00616 0.00000 0.00023 -0.01380 -0.01353 -0.01970 D169 -3.13932 0.00001 0.00228 0.00237 0.00463 -3.13469 D170 0.00590 0.00001 0.00077 0.00755 0.00830 0.01421 D171 0.00245 0.00000 0.00161 -0.00032 0.00129 0.00374 D172 -3.13552 0.00000 0.00010 0.00486 0.00496 -3.13055 D173 -3.13904 -0.00001 -0.00178 0.00232 0.00052 -3.13852 D174 0.00615 -0.00000 -0.00087 -0.00599 -0.00688 -0.00073 D175 0.00238 0.00000 -0.00112 0.00501 0.00390 0.00628 D176 -3.13561 0.00000 -0.00020 -0.00331 -0.00350 -3.13911 D177 -0.00486 -0.00000 -0.00091 -0.00311 -0.00402 -0.00887 D178 3.13910 0.00000 -0.00101 -0.00198 -0.00298 3.13611 D179 3.13310 -0.00000 0.00061 -0.00831 -0.00771 3.12539 D180 -0.00614 0.00000 0.00051 -0.00718 -0.00667 -0.01281 D181 0.00239 0.00000 -0.00032 0.00187 0.00155 0.00394 D182 -3.13919 0.00000 0.00033 0.00037 0.00071 -3.13848 D183 -3.14158 -0.00000 -0.00022 0.00073 0.00051 -3.14107 D184 0.00003 -0.00000 0.00043 -0.00076 -0.00033 -0.00030 D185 0.00241 0.00000 0.00081 0.00279 0.00361 0.00602 D186 -3.14158 0.00000 0.00052 0.00162 0.00214 -3.13945 D187 -3.13920 0.00000 0.00016 0.00429 0.00445 -3.13475 D188 -0.00000 -0.00000 -0.00014 0.00311 0.00297 0.00297 D189 -0.00483 -0.00000 -0.00008 -0.00630 -0.00638 -0.01121 D190 3.13315 -0.00000 -0.00100 0.00205 0.00104 3.13419 D191 3.13915 -0.00000 0.00021 -0.00513 -0.00491 3.13423 D192 -0.00606 -0.00000 -0.00071 0.00322 0.00251 -0.00355 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.243516 0.001800 NO RMS Displacement 0.041737 0.001200 NO Predicted change in Energy=-1.820789D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C42H30 Framework group C1[X(C42H30)] Deg. of freedom 210 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.316056 -0.528408 0.017448 2 6 0 -1.111554 0.867153 0.024489 3 6 0 0.198989 1.391190 0.024626 4 6 0 1.310192 0.518359 0.011820 5 6 0 1.107703 -0.878897 0.018582 6 6 0 -0.204654 -1.403406 0.028685 7 6 0 -0.422539 -2.887506 0.027569 8 6 0 -0.064538 -3.665606 -1.085930 9 6 0 -0.250040 -5.047343 -1.082725 10 6 0 -0.802825 -5.682937 0.029499 11 6 0 -1.169190 -4.924551 1.141605 12 6 0 -0.988053 -3.540997 1.136429 13 1 0 -1.284903 -2.955456 2.002316 14 1 0 -1.600206 -5.408240 2.014700 15 1 0 -0.948716 -6.760052 0.028641 16 1 0 0.035974 -5.629606 -1.955370 17 1 0 0.381546 -3.190536 -1.954373 18 6 0 2.290238 -1.803057 0.014617 19 6 0 3.113666 -1.904455 -1.117406 20 6 0 4.230390 -2.740301 -1.121536 21 6 0 4.545736 -3.493828 0.010227 22 6 0 3.730612 -3.409830 1.140078 23 6 0 2.612951 -2.575521 1.141684 24 1 0 1.988548 -2.513069 2.028107 25 1 0 3.966753 -3.993223 2.026656 26 1 0 5.415076 -4.146328 0.009527 27 1 0 4.855795 -2.800145 -2.008809 28 1 0 2.885799 -1.309043 -1.997782 29 6 0 2.698723 1.081190 -0.011162 30 6 0 3.560818 0.937747 1.088030 31 6 0 4.849995 1.471426 1.057677 32 6 0 5.304361 2.142419 -0.077814 33 6 0 4.459892 2.283529 -1.179959 34 6 0 3.166867 1.761644 -1.143939 35 1 0 2.508960 1.887757 -1.999244 36 1 0 4.806042 2.804587 -2.069181 37 1 0 6.310973 2.551880 -0.104396 38 1 0 5.501677 1.356144 1.920424 39 1 0 3.213988 0.411408 1.973208 40 6 0 0.411886 2.876224 0.023520 41 6 0 0.051751 3.650113 -1.091614 42 6 0 0.242134 5.031421 -1.095990 43 6 0 0.804715 5.669264 0.009838 44 6 0 1.174036 4.914549 1.123292 45 6 0 0.983710 3.532158 1.127703 46 1 0 1.282176 2.949739 1.995486 47 1 0 1.614689 5.400431 1.990416 48 1 0 0.955882 6.745627 0.002910 49 1 0 -0.046138 5.611126 -1.969597 50 1 0 -0.392950 3.171165 -1.959431 51 6 0 -2.286089 1.801275 0.025410 52 6 0 -2.575215 2.608697 1.137963 53 6 0 -3.680313 3.459157 1.137203 54 6 0 -4.517620 3.526132 0.022634 55 6 0 -4.237653 2.736915 -1.093628 56 6 0 -3.133197 1.884368 -1.090865 57 1 0 -2.936494 1.261042 -1.958426 58 1 0 -4.879578 2.782871 -1.970056 59 1 0 -5.375957 4.192999 0.021494 60 1 0 -3.889786 4.067635 2.013639 61 1 0 -1.936113 2.558685 2.014032 62 6 0 -2.705921 -1.084329 -0.008954 63 6 0 -3.174710 -1.754759 -1.147425 64 6 0 -4.469602 -2.270917 -1.190231 65 6 0 -5.316186 -2.134464 -0.088961 66 6 0 -4.860945 -1.474637 1.052861 67 6 0 -3.569299 -0.948027 1.090633 68 1 0 -3.223144 -0.429075 1.980690 69 1 0 -5.512641 -1.365270 1.916352 70 1 0 -6.324547 -2.539150 -0.120811 71 1 0 -4.815646 -2.783078 -2.084597 72 1 0 -2.516069 -1.877746 -2.002426 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0972176 0.0968708 0.0531803 Standard basis: 6-31G(d) (6D, 7F) There are 690 symmetry adapted cartesian basis functions of A symmetry. There are 690 symmetry adapted basis functions of A symmetry. 690 basis functions, 1296 primitive gaussians, 690 cartesian basis functions 141 alpha electrons 141 beta electrons nuclear repulsion energy 4600.9334526380 Hartrees. NAtoms= 72 NActive= 72 NUniq= 72 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 690 RedAO= T EigKep= 1.37D-04 NBF= 690 NBsUse= 690 1.00D-06 EigRej= -1.00D+00 NBFU= 690 Initial guess from the checkpoint file: "/scratch/webmo-5066/610743/Gau-11051.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.786326 -0.000057 -0.000567 -0.617811 Ang= -76.31 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1618.55005783 A.U. after 12 cycles NFock= 12 Conv=0.42D-08 -V/T= 2.0099 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002515886 -0.001811851 -0.000381946 2 6 -0.000739596 -0.000028433 0.002519797 3 6 0.001455381 0.000012858 0.000318798 4 6 -0.001737015 -0.001192039 0.000587528 5 6 -0.000439422 -0.000896470 -0.001266443 6 6 -0.001188103 0.001442634 0.000409515 7 6 -0.000072692 -0.000406118 -0.003444935 8 6 0.001069374 -0.001930698 0.000699996 9 6 -0.000622006 0.000898575 -0.000950595 10 6 0.000007104 -0.000119393 -0.000274292 11 6 -0.000458792 0.000362288 0.000953523 12 6 0.001393825 0.000920970 0.001955704 13 1 0.000253145 -0.000000778 -0.000105319 14 1 -0.000077361 0.000173623 0.000209169 15 1 0.000208726 -0.000061251 0.000078006 16 1 0.000027852 -0.000106767 0.000200580 17 1 -0.000337564 0.000155073 0.000918000 18 6 0.001548000 -0.000034414 -0.001040939 19 6 0.000137151 0.000144800 0.001151316 20 6 -0.000260674 -0.000376125 -0.000286006 21 6 -0.000493403 0.000311985 -0.000609668 22 6 0.000271939 -0.000444291 -0.000094364 23 6 -0.000395874 0.001132086 0.001258417 24 1 -0.000501449 0.000002649 -0.000200518 25 1 -0.000115923 0.000139962 -0.000015642 26 1 0.000003476 -0.000049356 0.000232735 27 1 -0.000167738 -0.000063707 0.000087427 28 1 -0.000274568 -0.000371055 -0.000203428 29 6 0.001706113 -0.000717997 -0.000603662 30 6 -0.000919652 0.000899077 0.000961745 31 6 -0.000667952 -0.000453293 -0.001067316 32 6 0.000672756 0.000514528 0.000302324 33 6 -0.000140666 0.000155976 0.000177011 34 6 0.000782914 0.000044427 0.000573147 35 1 0.000220827 -0.000045246 -0.000207292 36 1 -0.000089318 -0.000136997 -0.000021000 37 1 -0.000116990 0.000006697 0.000028887 38 1 -0.000245896 0.000139888 -0.000031007 39 1 0.000178043 0.000367078 -0.000135973 40 6 0.001192928 0.000729097 0.003130876 41 6 -0.000896644 -0.001057805 0.000069829 42 6 0.000636066 0.000997325 0.000377004 43 6 -0.000098131 0.000004482 0.000450021 44 6 0.000260323 -0.000353619 -0.000997320 45 6 -0.001043209 0.000625664 -0.002088839 46 1 -0.000243544 0.000281848 0.000126951 47 1 -0.000020328 0.000074758 -0.000266030 48 1 -0.000155598 -0.000061828 -0.000050942 49 1 -0.000007017 -0.000136966 -0.000213537 50 1 0.000147497 -0.000592271 -0.000638146 51 6 -0.002573612 0.000598838 0.000576760 52 6 0.000319987 0.000658048 -0.002415555 53 6 -0.000370540 -0.000547378 0.000152053 54 6 0.000570120 0.000465915 0.000555963 55 6 0.000468425 0.000143125 0.000246569 56 6 -0.000614672 -0.000687551 -0.000664277 57 1 0.000547796 0.000015176 0.000195224 58 1 0.000106083 -0.000241170 -0.000071659 59 1 -0.000067306 -0.000148891 -0.000248856 60 1 0.000164210 0.000203715 0.000003088 61 1 0.000745628 -0.000111438 0.000316270 62 6 -0.002130300 -0.000957872 -0.000394638 63 6 -0.000777367 -0.000129524 -0.000649864 64 6 -0.000147415 0.000032099 -0.000189396 65 6 -0.000496258 0.000487883 -0.000412433 66 6 0.000625448 -0.000276293 0.000841666 67 6 0.001250293 0.000776832 -0.000632008 68 1 -0.000017863 0.000479457 -0.000059487 69 1 0.000173011 0.000195144 0.000048328 70 1 0.000112858 -0.000005658 -0.000035203 71 1 0.000019640 -0.000153492 0.000002283 72 1 -0.000070371 0.000113450 0.000252025 ------------------------------------------------------------------- Cartesian Forces: Max 0.003444935 RMS 0.000781050 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002947288 RMS 0.000542539 Search for a local minimum. Step number 64 out of a maximum of 406 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 19 20 21 22 23 24 25 26 27 29 30 31 32 33 28 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 DE= 3.56D-04 DEPred=-1.82D-06 R=-1.95D+02 Trust test=-1.95D+02 RLast= 1.33D-01 DXMaxT set to 5.00D-02 ITU= -1 -1 1 -1 -1 1 -1 1 1 1 -1 -1 -1 -1 1 -1 1 -1 1 -1 ITU= -1 1 1 -1 -1 1 -1 1 -1 1 0 1 -1 1 -1 -1 1 1 -1 -1 ITU= 1 0 1 0 1 -1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 0 1 0 Eigenvalues --- 0.00001 0.00443 0.00598 0.00755 0.00812 Eigenvalues --- 0.01127 0.01370 0.01701 0.01949 0.02001 Eigenvalues --- 0.02080 0.02296 0.02384 0.02402 0.02546 Eigenvalues --- 0.02591 0.02636 0.02653 0.02704 0.02728 Eigenvalues --- 0.02753 0.02768 0.02777 0.02779 0.02781 Eigenvalues --- 0.02786 0.02788 0.02803 0.02806 0.02808 Eigenvalues --- 0.02816 0.02818 0.02823 0.02827 0.02835 Eigenvalues --- 0.02839 0.02844 0.02847 0.02853 0.02854 Eigenvalues --- 0.02862 0.02863 0.02865 0.02867 0.02868 Eigenvalues --- 0.02869 0.02871 0.02872 0.02874 0.02875 Eigenvalues --- 0.02877 0.02880 0.02884 0.02886 0.02889 Eigenvalues --- 0.02892 0.02893 0.02910 0.02915 0.02930 Eigenvalues --- 0.02936 0.02959 0.03004 0.03046 0.03157 Eigenvalues --- 0.03270 0.03468 0.03693 0.04793 0.12807 Eigenvalues --- 0.14390 0.15105 0.15337 0.15533 0.15768 Eigenvalues --- 0.15884 0.15909 0.15954 0.15969 0.15980 Eigenvalues --- 0.15988 0.15991 0.15995 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16001 0.16001 0.16002 Eigenvalues --- 0.16004 0.16007 0.16010 0.16020 0.16029 Eigenvalues --- 0.16068 0.16146 0.16219 0.16301 0.16904 Eigenvalues --- 0.19679 0.19949 0.20555 0.21040 0.21744 Eigenvalues --- 0.21863 0.21966 0.21989 0.21997 0.22000 Eigenvalues --- 0.22001 0.22017 0.22065 0.22164 0.22367 Eigenvalues --- 0.22655 0.22922 0.23331 0.23368 0.23532 Eigenvalues --- 0.23562 0.23985 0.24297 0.24812 0.24892 Eigenvalues --- 0.25046 0.25726 0.26377 0.28460 0.33055 Eigenvalues --- 0.33113 0.33150 0.33172 0.33193 0.33213 Eigenvalues --- 0.33235 0.33238 0.33249 0.33257 0.33263 Eigenvalues --- 0.33264 0.33270 0.33274 0.33277 0.33280 Eigenvalues --- 0.33286 0.33287 0.33297 0.33325 0.33335 Eigenvalues --- 0.33346 0.33352 0.33408 0.33485 0.33541 Eigenvalues --- 0.33633 0.33903 0.34618 0.35203 0.36984 Eigenvalues --- 0.39080 0.42373 0.42737 0.44999 0.46922 Eigenvalues --- 0.48432 0.48650 0.49768 0.49797 0.50031 Eigenvalues --- 0.50066 0.50175 0.50246 0.50352 0.50384 Eigenvalues --- 0.50828 0.50929 0.51527 0.51880 0.52278 Eigenvalues --- 0.52790 0.52879 0.54146 0.54475 0.54832 Eigenvalues --- 0.55148 0.55415 0.55664 0.55778 0.55920 Eigenvalues --- 0.56203 0.56259 0.56314 0.56430 0.56509 Eigenvalues --- 0.56568 0.56656 0.56680 0.56759 0.56801 Eigenvalues --- 0.56917 0.56955 0.57092 0.57194 0.57246 Eigenvalues --- 0.57357 0.57667 0.59733 0.60324 0.67625 Eigenvalue 1 is 1.39D-05 Eigenvector: D12 D10 D11 D16 D26 1 -0.31662 -0.28015 -0.26694 -0.24136 0.23132 D9 D25 D23 D14 D8 1 -0.23048 0.21842 0.21412 -0.19027 0.17219 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 64 63 62 61 60 59 58 57 56 55 RFO step: Lambda=-6.80154257D-04. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 10 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 97 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.24358 0.00000 0.00243 0.00000 0.00000 En-DIIS coefs: 0.67712 0.00000 0.07688 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.03474582 RMS(Int)= 0.00019708 Iteration 2 RMS(Cart)= 0.00047669 RMS(Int)= 0.00000333 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000333 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66543 0.00150 0.00255 0.00000 0.00255 2.66798 R2 2.67312 -0.00110 -0.00300 0.00000 -0.00300 2.67012 R3 2.82921 0.00186 0.00462 0.00000 0.00462 2.83384 R4 2.66722 0.00145 0.00171 0.00000 0.00171 2.66893 R5 2.83592 -0.00010 -0.00045 0.00000 -0.00045 2.83547 R6 2.67032 0.00022 -0.00065 0.00000 -0.00065 2.66967 R7 2.83500 -0.00004 0.00055 0.00000 0.00055 2.83555 R8 2.66804 0.00045 0.00072 0.00000 0.00072 2.66877 R9 2.83164 0.00124 0.00281 0.00000 0.00281 2.83445 R10 2.67080 -0.00139 -0.00110 0.00000 -0.00110 2.66970 R11 2.83615 -0.00041 -0.00059 0.00000 -0.00059 2.83556 R12 2.83461 -0.00030 0.00091 0.00000 0.00091 2.83552 R13 2.65470 -0.00170 -0.00330 0.00000 -0.00330 2.65140 R14 2.65668 -0.00291 -0.00477 0.00000 -0.00477 2.65191 R15 2.63454 0.00039 0.00088 0.00000 0.00088 2.63542 R16 2.05179 0.00031 0.00086 0.00000 0.00086 2.05265 R17 2.63655 0.00025 0.00069 0.00000 0.00069 2.63724 R18 2.05481 -0.00019 -0.00050 0.00000 -0.00050 2.05430 R19 2.63625 0.00059 0.00094 0.00000 0.00094 2.63720 R20 2.05404 -0.00008 -0.00017 0.00000 -0.00017 2.05387 R21 2.63687 -0.00073 -0.00092 0.00000 -0.00091 2.63595 R22 2.05453 -0.00019 -0.00031 0.00000 -0.00031 2.05422 R23 2.05341 -0.00016 -0.00025 0.00000 -0.00025 2.05316 R24 2.65222 -0.00097 -0.00143 0.00000 -0.00143 2.65079 R25 2.65311 -0.00151 -0.00218 0.00000 -0.00218 2.65093 R26 2.63597 -0.00018 -0.00016 0.00000 -0.00016 2.63581 R27 2.05407 -0.00035 -0.00066 0.00000 -0.00066 2.05341 R28 2.63760 0.00002 -0.00003 0.00000 -0.00003 2.63757 R29 2.05448 -0.00016 -0.00029 0.00000 -0.00029 2.05419 R30 2.63754 -0.00006 -0.00003 0.00000 -0.00003 2.63751 R31 2.05408 -0.00011 -0.00019 0.00000 -0.00019 2.05389 R32 2.63564 -0.00005 -0.00009 0.00000 -0.00009 2.63555 R33 2.05462 -0.00014 -0.00038 0.00000 -0.00038 2.05424 R34 2.05235 0.00029 0.00033 0.00000 0.00033 2.05269 R35 2.65371 -0.00172 -0.00237 0.00000 -0.00237 2.65134 R36 2.64923 0.00065 0.00095 0.00000 0.00095 2.65019 R37 2.63731 -0.00072 -0.00129 0.00000 -0.00129 2.63602 R38 2.05352 -0.00032 -0.00034 0.00000 -0.00034 2.05318 R39 2.63616 0.00059 0.00090 0.00000 0.00090 2.63706 R40 2.05478 -0.00026 -0.00052 0.00000 -0.00052 2.05426 R41 2.63735 -0.00011 0.00008 0.00000 0.00008 2.63743 R42 2.05419 -0.00009 -0.00026 0.00000 -0.00026 2.05392 R43 2.63586 -0.00008 -0.00012 0.00000 -0.00012 2.63575 R44 2.05454 -0.00016 -0.00033 0.00000 -0.00033 2.05421 R45 2.05302 -0.00015 -0.00015 0.00000 -0.00015 2.05287 R46 2.65379 -0.00134 -0.00243 0.00000 -0.00243 2.65136 R47 2.65670 -0.00295 -0.00464 0.00000 -0.00464 2.65206 R48 2.63498 0.00019 0.00051 0.00000 0.00051 2.63550 R49 2.05299 -0.00011 -0.00011 0.00000 -0.00011 2.05289 R50 2.63628 0.00039 0.00087 0.00000 0.00087 2.63716 R51 2.05481 -0.00020 -0.00051 0.00000 -0.00051 2.05430 R52 2.63600 0.00069 0.00116 0.00000 0.00116 2.63716 R53 2.05403 -0.00007 -0.00016 0.00000 -0.00016 2.05388 R54 2.63700 -0.00078 -0.00108 0.00000 -0.00108 2.63592 R55 2.05465 -0.00022 -0.00041 0.00000 -0.00041 2.05424 R56 2.05393 -0.00036 -0.00075 0.00000 -0.00075 2.05318 R57 2.65458 -0.00198 -0.00332 0.00000 -0.00332 2.65126 R58 2.65274 -0.00101 -0.00163 0.00000 -0.00163 2.65111 R59 2.63515 -0.00001 0.00035 0.00000 0.00035 2.63550 R60 2.05142 0.00054 0.00105 0.00000 0.00105 2.05247 R61 2.63739 0.00007 -0.00000 0.00000 -0.00000 2.63739 R62 2.05474 -0.00019 -0.00048 0.00000 -0.00048 2.05425 R63 2.63702 0.00013 0.00055 0.00000 0.00055 2.63757 R64 2.05403 -0.00009 -0.00014 0.00000 -0.00014 2.05389 R65 2.63660 -0.00041 -0.00077 0.00000 -0.00077 2.63583 R66 2.05477 -0.00025 -0.00053 0.00000 -0.00053 2.05425 R67 2.05267 0.00003 0.00036 0.00000 0.00036 2.05303 R68 2.64923 0.00071 0.00086 0.00000 0.00086 2.65009 R69 2.65444 -0.00210 -0.00296 0.00000 -0.00296 2.65148 R70 2.63547 0.00017 0.00023 0.00000 0.00023 2.63570 R71 2.05273 -0.00001 0.00005 0.00000 0.00005 2.05278 R72 2.63759 -0.00024 -0.00017 0.00000 -0.00017 2.63741 R73 2.05446 -0.00012 -0.00028 0.00000 -0.00028 2.05418 R74 2.63640 0.00052 0.00077 0.00000 0.00077 2.63717 R75 2.05414 -0.00008 -0.00023 0.00000 -0.00023 2.05391 R76 2.63689 -0.00054 -0.00103 0.00000 -0.00103 2.63586 R77 2.05475 -0.00025 -0.00049 0.00000 -0.00049 2.05426 R78 2.05393 -0.00040 -0.00063 0.00000 -0.00063 2.05330 A1 2.09217 0.00027 0.00157 0.00000 0.00158 2.09375 A2 2.09679 -0.00024 -0.00140 0.00000 -0.00140 2.09540 A3 2.09421 -0.00003 -0.00017 0.00000 -0.00017 2.09404 A4 2.09668 -0.00054 -0.00134 0.00000 -0.00133 2.09535 A5 2.09717 -0.00088 -0.00262 0.00000 -0.00263 2.09454 A6 2.08933 0.00142 0.00397 0.00000 0.00397 2.09330 A7 2.09535 -0.00050 -0.00105 0.00000 -0.00104 2.09432 A8 2.09358 0.00042 0.00066 0.00000 0.00066 2.09424 A9 2.09420 0.00009 0.00043 0.00000 0.00043 2.09463 A10 2.09263 0.00008 0.00125 0.00000 0.00126 2.09388 A11 2.09073 0.00108 0.00308 0.00000 0.00308 2.09381 A12 2.09983 -0.00116 -0.00433 0.00000 -0.00433 2.09550 A13 2.09495 0.00043 -0.00015 0.00000 -0.00015 2.09481 A14 2.09022 0.00086 0.00354 0.00000 0.00354 2.09376 A15 2.09801 -0.00129 -0.00339 0.00000 -0.00339 2.09462 A16 2.09433 0.00028 -0.00009 0.00000 -0.00007 2.09426 A17 2.09194 0.00101 0.00213 0.00000 0.00213 2.09408 A18 2.09677 -0.00127 -0.00193 0.00000 -0.00193 2.09484 A19 2.10782 0.00028 0.00011 0.00000 0.00011 2.10793 A20 2.11501 -0.00174 -0.00487 0.00000 -0.00487 2.11014 A21 2.06035 0.00145 0.00477 0.00000 0.00477 2.06512 A22 2.10974 -0.00004 -0.00060 0.00000 -0.00059 2.10915 A23 2.09017 -0.00087 -0.00507 0.00000 -0.00506 2.08511 A24 2.08307 0.00092 0.00581 0.00000 0.00582 2.08889 A25 2.10140 -0.00092 -0.00268 0.00000 -0.00268 2.09872 A26 2.08734 0.00035 0.00109 0.00000 0.00110 2.08844 A27 2.09444 0.00057 0.00159 0.00000 0.00159 2.09603 A28 2.08506 -0.00022 0.00079 0.00000 0.00079 2.08585 A29 2.09900 0.00008 -0.00038 0.00000 -0.00038 2.09862 A30 2.09912 0.00014 -0.00040 0.00000 -0.00040 2.09872 A31 2.09668 0.00023 0.00080 0.00000 0.00080 2.09748 A32 2.09722 0.00004 -0.00045 0.00000 -0.00045 2.09677 A33 2.08928 -0.00027 -0.00034 0.00000 -0.00034 2.08894 A34 2.11302 -0.00049 -0.00298 0.00000 -0.00298 2.11004 A35 2.08051 0.00026 0.00233 0.00000 0.00233 2.08284 A36 2.08965 0.00023 0.00065 0.00000 0.00065 2.09030 A37 2.10469 0.00069 0.00340 0.00000 0.00340 2.10810 A38 2.11506 -0.00158 -0.00589 0.00000 -0.00588 2.10917 A39 2.06336 0.00090 0.00254 0.00000 0.00255 2.06591 A40 2.11225 -0.00060 -0.00253 0.00000 -0.00252 2.10972 A41 2.08370 -0.00000 -0.00023 0.00000 -0.00022 2.08348 A42 2.08710 0.00061 0.00286 0.00000 0.00286 2.08996 A43 2.09668 0.00011 0.00083 0.00000 0.00083 2.09751 A44 2.08971 -0.00017 -0.00076 0.00000 -0.00076 2.08895 A45 2.09679 0.00006 -0.00006 0.00000 -0.00007 2.09673 A46 2.08514 0.00001 0.00075 0.00000 0.00075 2.08589 A47 2.09931 0.00000 -0.00061 0.00000 -0.00061 2.09870 A48 2.09871 -0.00002 -0.00012 0.00000 -0.00012 2.09859 A49 2.10010 -0.00045 -0.00179 0.00000 -0.00179 2.09831 A50 2.09550 0.00027 0.00085 0.00000 0.00085 2.09635 A51 2.08757 0.00018 0.00095 0.00000 0.00095 2.08852 A52 2.10877 0.00004 0.00024 0.00000 0.00025 2.10902 A53 2.08452 -0.00023 -0.00087 0.00000 -0.00087 2.08365 A54 2.08985 0.00020 0.00066 0.00000 0.00067 2.09052 A55 2.11589 -0.00119 -0.00640 0.00000 -0.00640 2.10949 A56 2.09919 0.00145 0.00772 0.00000 0.00772 2.10691 A57 2.06809 -0.00026 -0.00131 0.00000 -0.00131 2.06678 A58 2.10715 0.00045 0.00146 0.00000 0.00147 2.10862 A59 2.08419 -0.00028 -0.00000 0.00000 0.00000 2.08420 A60 2.09181 -0.00017 -0.00145 0.00000 -0.00144 2.09037 A61 2.09730 0.00024 0.00047 0.00000 0.00047 2.09776 A62 2.08959 -0.00024 -0.00072 0.00000 -0.00072 2.08887 A63 2.09628 -0.00000 0.00027 0.00000 0.00027 2.09655 A64 2.08789 -0.00046 -0.00139 0.00000 -0.00139 2.08650 A65 2.09752 0.00026 0.00082 0.00000 0.00081 2.09833 A66 2.09777 0.00020 0.00058 0.00000 0.00058 2.09835 A67 2.09751 -0.00019 0.00020 0.00000 0.00020 2.09770 A68 2.09637 0.00012 0.00028 0.00000 0.00028 2.09665 A69 2.08930 0.00007 -0.00047 0.00000 -0.00047 2.08882 A70 2.10834 0.00022 0.00063 0.00000 0.00063 2.10897 A71 2.08318 -0.00008 0.00033 0.00000 0.00033 2.08351 A72 2.09164 -0.00014 -0.00095 0.00000 -0.00095 2.09069 A73 2.10562 0.00056 0.00175 0.00000 0.00175 2.10738 A74 2.11646 -0.00184 -0.00568 0.00000 -0.00568 2.11079 A75 2.06107 0.00128 0.00395 0.00000 0.00395 2.06502 A76 2.10993 -0.00004 -0.00060 0.00000 -0.00059 2.10933 A77 2.09017 -0.00088 -0.00490 0.00000 -0.00490 2.08527 A78 2.08301 0.00092 0.00555 0.00000 0.00555 2.08857 A79 2.10076 -0.00082 -0.00217 0.00000 -0.00217 2.09860 A80 2.08801 0.00026 0.00054 0.00000 0.00054 2.08855 A81 2.09440 0.00057 0.00164 0.00000 0.00164 2.09604 A82 2.08533 -0.00027 0.00050 0.00000 0.00050 2.08583 A83 2.09878 0.00014 -0.00016 0.00000 -0.00016 2.09862 A84 2.09907 0.00014 -0.00034 0.00000 -0.00034 2.09874 A85 2.09717 0.00015 0.00048 0.00000 0.00048 2.09765 A86 2.09685 0.00010 -0.00017 0.00000 -0.00017 2.09668 A87 2.08916 -0.00024 -0.00031 0.00000 -0.00031 2.08885 A88 2.11204 -0.00029 -0.00211 0.00000 -0.00211 2.10993 A89 2.08146 0.00011 0.00173 0.00000 0.00173 2.08319 A90 2.08968 0.00017 0.00038 0.00000 0.00038 2.09006 A91 2.11689 -0.00196 -0.00725 0.00000 -0.00724 2.10964 A92 2.10442 0.00090 0.00378 0.00000 0.00378 2.10820 A93 2.06187 0.00106 0.00348 0.00000 0.00348 2.06534 A94 2.10974 -0.00006 -0.00033 0.00000 -0.00033 2.10941 A95 2.08461 -0.00021 -0.00092 0.00000 -0.00091 2.08370 A96 2.08875 0.00027 0.00131 0.00000 0.00132 2.09007 A97 2.10035 -0.00046 -0.00203 0.00000 -0.00203 2.09832 A98 2.08694 0.00021 0.00150 0.00000 0.00150 2.08844 A99 2.09588 0.00025 0.00054 0.00000 0.00055 2.09642 A100 2.08440 0.00004 0.00129 0.00000 0.00129 2.08569 A101 2.09907 -0.00002 -0.00039 0.00000 -0.00039 2.09867 A102 2.09969 -0.00001 -0.00087 0.00000 -0.00087 2.09882 A103 2.09765 -0.00008 0.00010 0.00000 0.00010 2.09775 A104 2.09719 0.00008 -0.00045 0.00000 -0.00045 2.09674 A105 2.08834 -0.00000 0.00035 0.00000 0.00035 2.08870 A106 2.11231 -0.00049 -0.00248 0.00000 -0.00247 2.10984 A107 2.08504 -0.00015 -0.00123 0.00000 -0.00122 2.08382 A108 2.08565 0.00065 0.00384 0.00000 0.00384 2.08950 A109 2.09708 0.00185 0.00929 0.00000 0.00929 2.10637 A110 2.11854 -0.00169 -0.00847 0.00000 -0.00847 2.11007 A111 2.06755 -0.00016 -0.00081 0.00000 -0.00081 2.06674 A112 2.10877 0.00014 0.00025 0.00000 0.00025 2.10902 A113 2.08356 -0.00013 0.00006 0.00000 0.00007 2.08362 A114 2.09083 -0.00001 -0.00030 0.00000 -0.00030 2.09054 A115 2.09759 -0.00024 0.00014 0.00000 0.00014 2.09773 A116 2.08879 0.00017 -0.00012 0.00000 -0.00012 2.08867 A117 2.09680 0.00007 -0.00001 0.00000 -0.00001 2.09679 A118 2.08757 -0.00042 -0.00114 0.00000 -0.00114 2.08643 A119 2.09803 0.00017 0.00042 0.00000 0.00042 2.09845 A120 2.09758 0.00025 0.00072 0.00000 0.00072 2.09830 A121 2.09751 0.00025 0.00029 0.00000 0.00029 2.09780 A122 2.09665 -0.00006 -0.00002 0.00000 -0.00002 2.09663 A123 2.08902 -0.00018 -0.00027 0.00000 -0.00027 2.08875 A124 2.10731 0.00043 0.00130 0.00000 0.00131 2.10862 A125 2.08475 -0.00040 -0.00042 0.00000 -0.00042 2.08433 A126 2.09112 -0.00004 -0.00089 0.00000 -0.00088 2.09024 D1 0.01481 -0.00023 -0.01141 0.00000 -0.01141 0.00340 D2 -3.13176 0.00009 -0.00730 0.00000 -0.00729 -3.13905 D3 -3.12131 -0.00044 -0.01822 0.00000 -0.01822 -3.13953 D4 0.01530 -0.00012 -0.01411 0.00000 -0.01410 0.00120 D5 -0.02316 0.00039 0.01882 0.00000 0.01882 -0.00434 D6 3.13669 -0.00021 0.00615 0.00000 0.00615 -3.14034 D7 3.11297 0.00060 0.02562 0.00000 0.02562 3.13859 D8 -0.01036 -0.00000 0.01295 0.00000 0.01295 0.00259 D9 1.94522 0.00020 0.00954 0.00000 0.00954 1.95476 D10 -1.19311 0.00020 0.00760 0.00000 0.00760 -1.18551 D11 -1.19090 -0.00001 0.00272 0.00000 0.00272 -1.18818 D12 1.95396 -0.00001 0.00079 0.00000 0.00079 1.95474 D13 0.00481 -0.00011 -0.00436 0.00000 -0.00436 0.00046 D14 3.13497 0.00023 0.00388 0.00000 0.00388 3.13885 D15 -3.13183 -0.00042 -0.00845 0.00000 -0.00845 -3.14028 D16 -0.00167 -0.00008 -0.00022 0.00000 -0.00021 -0.00188 D17 1.96223 -0.00021 -0.00153 0.00000 -0.00152 1.96071 D18 -1.17291 -0.00033 -0.00622 0.00000 -0.00622 -1.17913 D19 -1.18432 0.00010 0.00257 0.00000 0.00257 -1.18174 D20 1.96372 -0.00002 -0.00212 0.00000 -0.00212 1.96160 D21 -0.01609 0.00028 0.01272 0.00000 0.01272 -0.00337 D22 3.12375 0.00027 0.01457 0.00000 0.01457 3.13832 D23 3.13694 -0.00006 0.00448 0.00000 0.00448 3.14142 D24 -0.00640 -0.00008 0.00632 0.00000 0.00632 -0.00008 D25 -1.17402 -0.00019 -0.00211 0.00000 -0.00211 -1.17613 D26 1.97584 -0.00036 -0.00760 0.00000 -0.00760 1.96824 D27 1.95614 0.00014 0.00612 0.00000 0.00612 1.96227 D28 -1.17718 -0.00003 0.00063 0.00000 0.00063 -1.17655 D29 0.00772 -0.00011 -0.00529 0.00000 -0.00529 0.00243 D30 -3.13417 0.00006 -0.00689 0.00000 -0.00688 -3.14105 D31 -3.13211 -0.00009 -0.00714 0.00000 -0.00714 -3.13926 D32 0.00918 0.00007 -0.00874 0.00000 -0.00874 0.00044 D33 1.95938 -0.00009 0.00003 0.00000 0.00003 1.95941 D34 -1.18741 -0.00005 0.00291 0.00000 0.00291 -1.18450 D35 -1.18397 -0.00011 0.00189 0.00000 0.00189 -1.18209 D36 1.95243 -0.00006 0.00476 0.00000 0.00476 1.95719 D37 0.01190 -0.00022 -0.01047 0.00000 -0.01047 0.00142 D38 3.13518 0.00041 0.00224 0.00000 0.00224 3.13742 D39 -3.12940 -0.00039 -0.00888 0.00000 -0.00888 -3.13828 D40 -0.00611 0.00024 0.00383 0.00000 0.00383 -0.00228 D41 -1.20240 0.00009 0.01691 0.00000 0.01691 -1.18549 D42 1.92611 0.00038 0.02707 0.00000 0.02708 1.95319 D43 1.93889 0.00026 0.01532 0.00000 0.01531 1.95421 D44 -1.21577 0.00055 0.02548 0.00000 0.02548 -1.19029 D45 1.95867 0.00027 0.00172 0.00000 0.00172 1.96039 D46 -1.18380 0.00022 0.00250 0.00000 0.00250 -1.18129 D47 -1.16464 -0.00035 -0.01097 0.00000 -0.01097 -1.17561 D48 1.97608 -0.00040 -0.01019 0.00000 -0.01019 1.96589 D49 3.12699 0.00040 0.01248 0.00000 0.01248 3.13946 D50 0.00744 -0.00011 -0.00048 0.00000 -0.00050 0.00694 D51 -0.01376 0.00045 0.01172 0.00000 0.01172 -0.00204 D52 -3.13331 -0.00005 -0.00124 0.00000 -0.00125 -3.13456 D53 -3.12280 -0.00037 -0.01288 0.00000 -0.01288 -3.13568 D54 0.01586 -0.00017 -0.00656 0.00000 -0.00656 0.00930 D55 0.01795 -0.00042 -0.01212 0.00000 -0.01212 0.00582 D56 -3.12658 -0.00022 -0.00580 0.00000 -0.00580 -3.13238 D57 0.00524 -0.00031 -0.00675 0.00000 -0.00676 -0.00152 D58 -3.13987 -0.00018 -0.00271 0.00000 -0.00271 3.14061 D59 3.12488 0.00017 0.00612 0.00000 0.00610 3.13099 D60 -0.02023 0.00031 0.01017 0.00000 0.01016 -0.01007 D61 -0.00044 0.00010 0.00180 0.00000 0.00180 0.00136 D62 3.13896 0.00016 0.00336 0.00000 0.00336 -3.14086 D63 -3.13850 -0.00003 -0.00226 0.00000 -0.00227 -3.14077 D64 0.00090 0.00003 -0.00071 0.00000 -0.00071 0.00019 D65 0.00456 -0.00006 -0.00217 0.00000 -0.00217 0.00239 D66 -3.14074 -0.00001 -0.00067 0.00000 -0.00066 -3.14140 D67 -3.13484 -0.00012 -0.00372 0.00000 -0.00372 -3.13857 D68 0.00304 -0.00007 -0.00222 0.00000 -0.00222 0.00082 D69 -0.01359 0.00024 0.00752 0.00000 0.00753 -0.00607 D70 3.13095 0.00003 0.00117 0.00000 0.00117 3.13212 D71 3.13169 0.00019 0.00602 0.00000 0.00603 3.13771 D72 -0.00695 -0.00002 -0.00032 0.00000 -0.00032 -0.00728 D73 3.11898 0.00053 0.01928 0.00000 0.01927 3.13826 D74 -0.00441 0.00017 0.00856 0.00000 0.00855 0.00414 D75 -0.00992 0.00027 0.00941 0.00000 0.00942 -0.00050 D76 -3.13331 -0.00009 -0.00131 0.00000 -0.00131 -3.13462 D77 -3.11679 -0.00050 -0.01727 0.00000 -0.01728 -3.13407 D78 0.01385 -0.00009 -0.00601 0.00000 -0.00601 0.00784 D79 0.01203 -0.00021 -0.00734 0.00000 -0.00734 0.00469 D80 -3.14051 0.00020 0.00392 0.00000 0.00393 -3.13659 D81 0.00048 -0.00011 -0.00435 0.00000 -0.00435 -0.00387 D82 -3.13791 -0.00015 -0.00438 0.00000 -0.00438 3.14090 D83 3.12384 0.00024 0.00639 0.00000 0.00638 3.13022 D84 -0.01455 0.00020 0.00636 0.00000 0.00636 -0.00819 D85 0.00705 -0.00011 -0.00297 0.00000 -0.00297 0.00407 D86 3.14106 0.00006 0.00275 0.00000 0.00276 -3.13937 D87 -3.13777 -0.00007 -0.00295 0.00000 -0.00295 -3.14072 D88 -0.00375 0.00010 0.00278 0.00000 0.00278 -0.00098 D89 -0.00494 0.00016 0.00502 0.00000 0.00502 0.00008 D90 3.14066 -0.00002 0.00103 0.00000 0.00103 -3.14150 D91 -3.13895 -0.00001 -0.00071 0.00000 -0.00071 -3.13966 D92 0.00664 -0.00019 -0.00470 0.00000 -0.00470 0.00194 D93 -0.00475 0.00001 0.00022 0.00000 0.00023 -0.00452 D94 -3.13535 -0.00040 -0.01108 0.00000 -0.01108 3.13675 D95 3.13286 0.00019 0.00420 0.00000 0.00420 3.13706 D96 0.00225 -0.00022 -0.00711 0.00000 -0.00711 -0.00485 D97 -3.13649 -0.00012 -0.00318 0.00000 -0.00317 -3.13966 D98 -0.00321 0.00016 0.00642 0.00000 0.00642 0.00321 D99 0.01021 -0.00017 -0.00601 0.00000 -0.00601 0.00420 D100 -3.13971 0.00011 0.00359 0.00000 0.00359 -3.13612 D101 -3.13540 -0.00004 -0.00099 0.00000 -0.00099 -3.13639 D102 0.01363 -0.00011 -0.00508 0.00000 -0.00508 0.00855 D103 0.00114 0.00000 0.00180 0.00000 0.00180 0.00294 D104 -3.13301 -0.00007 -0.00229 0.00000 -0.00229 -3.13530 D105 -0.01406 0.00022 0.00641 0.00000 0.00641 -0.00765 D106 3.13490 0.00010 0.00297 0.00000 0.00297 3.13787 D107 3.13589 -0.00006 -0.00323 0.00000 -0.00323 3.13266 D108 0.00166 -0.00018 -0.00667 0.00000 -0.00667 -0.00501 D109 0.00638 -0.00010 -0.00249 0.00000 -0.00249 0.00389 D110 -3.13382 -0.00013 -0.00391 0.00000 -0.00391 -3.13772 D111 3.14058 0.00002 0.00097 0.00000 0.00096 3.14154 D112 0.00038 -0.00001 -0.00045 0.00000 -0.00046 -0.00007 D113 0.00490 -0.00007 -0.00170 0.00000 -0.00170 0.00320 D114 -3.14107 0.00001 -0.00029 0.00000 -0.00028 -3.14136 D115 -3.13809 -0.00005 -0.00028 0.00000 -0.00028 -3.13838 D116 -0.00088 0.00004 0.00113 0.00000 0.00113 0.00026 D117 -0.00869 0.00012 0.00203 0.00000 0.00203 -0.00666 D118 3.12543 0.00019 0.00614 0.00000 0.00614 3.13157 D119 3.13726 0.00004 0.00061 0.00000 0.00061 3.13788 D120 -0.01181 0.00011 0.00473 0.00000 0.00473 -0.00708 D121 3.13684 0.00022 0.00569 0.00000 0.00570 -3.14065 D122 0.00881 -0.00006 -0.00169 0.00000 -0.00169 0.00711 D123 -0.01277 0.00037 0.01100 0.00000 0.01100 -0.00177 D124 -3.14080 0.00009 0.00362 0.00000 0.00361 -3.13719 D125 -3.13673 -0.00008 -0.00292 0.00000 -0.00293 -3.13965 D126 0.00654 -0.00004 0.00020 0.00000 0.00020 0.00674 D127 0.01293 -0.00024 -0.00828 0.00000 -0.00828 0.00465 D128 -3.12698 -0.00020 -0.00515 0.00000 -0.00515 -3.13213 D129 0.00752 -0.00034 -0.00859 0.00000 -0.00859 -0.00107 D130 -3.13923 -0.00014 -0.00363 0.00000 -0.00363 3.14032 D131 3.13561 -0.00007 -0.00126 0.00000 -0.00127 3.13434 D132 -0.01114 0.00013 0.00369 0.00000 0.00369 -0.00745 D133 -0.00203 0.00014 0.00312 0.00000 0.00311 0.00108 D134 3.13740 0.00019 0.00463 0.00000 0.00463 -3.14116 D135 -3.13845 -0.00006 -0.00186 0.00000 -0.00186 -3.14031 D136 0.00098 -0.00000 -0.00034 0.00000 -0.00034 0.00064 D137 0.00217 -0.00000 -0.00039 0.00000 -0.00039 0.00178 D138 3.14011 0.00002 0.00109 0.00000 0.00109 3.14120 D139 -3.13725 -0.00006 -0.00191 0.00000 -0.00191 -3.13917 D140 0.00069 -0.00004 -0.00043 0.00000 -0.00043 0.00026 D141 -0.00781 0.00006 0.00310 0.00000 0.00310 -0.00471 D142 3.13209 0.00002 -0.00004 0.00000 -0.00004 3.13205 D143 3.13741 0.00004 0.00162 0.00000 0.00163 3.13904 D144 -0.00587 -0.00000 -0.00151 0.00000 -0.00151 -0.00738 D145 -3.12487 -0.00035 -0.01055 0.00000 -0.01055 -3.13543 D146 0.00245 0.00011 0.00371 0.00000 0.00370 0.00615 D147 0.01042 -0.00023 -0.00597 0.00000 -0.00597 0.00446 D148 3.13774 0.00023 0.00829 0.00000 0.00829 -3.13715 D149 3.12712 0.00042 0.01251 0.00000 0.01251 3.13963 D150 0.00628 -0.00004 -0.00016 0.00000 -0.00017 0.00611 D151 -0.00822 0.00031 0.00796 0.00000 0.00796 -0.00026 D152 -3.12906 -0.00014 -0.00470 0.00000 -0.00471 -3.13377 D153 -0.00496 0.00001 0.00043 0.00000 0.00043 -0.00453 D154 3.13115 0.00023 0.00562 0.00000 0.00562 3.13677 D155 -3.13225 -0.00045 -0.01387 0.00000 -0.01387 3.13707 D156 0.00386 -0.00023 -0.00868 0.00000 -0.00868 -0.00481 D157 -0.00296 0.00016 0.00329 0.00000 0.00329 0.00033 D158 -3.13644 -0.00004 -0.00285 0.00000 -0.00285 -3.13929 D159 -3.13905 -0.00006 -0.00193 0.00000 -0.00192 -3.14097 D160 0.01066 -0.00026 -0.00806 0.00000 -0.00806 0.00259 D161 0.00516 -0.00008 -0.00132 0.00000 -0.00132 0.00384 D162 -3.13697 -0.00011 -0.00353 0.00000 -0.00354 -3.14051 D163 3.13864 0.00011 0.00482 0.00000 0.00482 -3.13973 D164 -0.00350 0.00009 0.00261 0.00000 0.00261 -0.00089 D165 0.00052 -0.00016 -0.00441 0.00000 -0.00441 -0.00389 D166 3.12136 0.00028 0.00825 0.00000 0.00824 3.12960 D167 -3.14053 -0.00014 -0.00220 0.00000 -0.00221 3.14045 D168 -0.01970 0.00031 0.01045 0.00000 0.01045 -0.00925 D169 -3.13469 -0.00003 -0.00141 0.00000 -0.00141 -3.13610 D170 0.01421 -0.00010 -0.00555 0.00000 -0.00555 0.00866 D171 0.00374 -0.00003 0.00046 0.00000 0.00046 0.00420 D172 -3.13055 -0.00010 -0.00368 0.00000 -0.00368 -3.13423 D173 -3.13852 -0.00010 -0.00204 0.00000 -0.00204 -3.14056 D174 -0.00073 0.00011 0.00441 0.00000 0.00441 0.00368 D175 0.00628 -0.00010 -0.00395 0.00000 -0.00395 0.00233 D176 -3.13911 0.00011 0.00250 0.00000 0.00250 -3.13662 D177 -0.00887 0.00011 0.00223 0.00000 0.00223 -0.00664 D178 3.13611 0.00005 0.00135 0.00000 0.00135 3.13747 D179 3.12539 0.00018 0.00639 0.00000 0.00639 3.13178 D180 -0.01281 0.00012 0.00551 0.00000 0.00551 -0.00730 D181 0.00394 -0.00005 -0.00146 0.00000 -0.00146 0.00248 D182 -3.13848 -0.00004 -0.00024 0.00000 -0.00024 -3.13872 D183 -3.14107 0.00001 -0.00058 0.00000 -0.00058 3.14154 D184 -0.00030 0.00002 0.00064 0.00000 0.00064 0.00034 D185 0.00602 -0.00009 -0.00201 0.00000 -0.00201 0.00401 D186 -3.13945 -0.00004 -0.00116 0.00000 -0.00116 -3.14060 D187 -3.13475 -0.00010 -0.00322 0.00000 -0.00322 -3.13798 D188 0.00297 -0.00005 -0.00237 0.00000 -0.00237 0.00060 D189 -0.01121 0.00016 0.00475 0.00000 0.00475 -0.00646 D190 3.13419 -0.00005 -0.00171 0.00000 -0.00171 3.13248 D191 3.13423 0.00012 0.00391 0.00000 0.00391 3.13814 D192 -0.00355 -0.00010 -0.00256 0.00000 -0.00256 -0.00610 Item Value Threshold Converged? Maximum Force 0.002947 0.000450 NO RMS Force 0.000543 0.000300 NO Maximum Displacement 0.204072 0.001800 NO RMS Displacement 0.034769 0.001200 NO Predicted change in Energy=-3.218008D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C42H30 Framework group C1[X(C42H30)] Deg. of freedom 210 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.234423 -0.688894 0.003294 2 6 0 -1.212928 0.722775 0.004843 3 6 0 0.020147 1.411416 0.005197 4 6 0 1.233342 0.687570 0.003442 5 6 0 1.212358 -0.724523 0.005463 6 6 0 -0.021193 -1.413145 0.006261 7 6 0 -0.043543 -2.913468 0.002989 8 6 0 0.407710 -3.635748 -1.112026 9 6 0 0.389944 -5.030235 -1.115663 10 6 0 -0.078105 -5.730238 -0.002769 11 6 0 -0.529791 -5.024468 1.113210 12 6 0 -0.515600 -3.629653 1.113656 13 1 0 -0.877049 -3.086840 1.982657 14 1 0 -0.896339 -5.559424 1.985641 15 1 0 -0.091276 -6.817018 -0.005445 16 1 0 0.743302 -5.570426 -1.990361 17 1 0 0.783156 -3.100301 -1.979323 18 6 0 2.501039 -1.493188 0.004305 19 6 0 3.347706 -1.473564 -1.113928 20 6 0 4.547929 -2.184164 -1.115617 21 6 0 4.926197 -2.925125 0.005091 22 6 0 4.092586 -2.953225 1.124155 23 6 0 2.890504 -2.246042 1.122073 24 1 0 2.245103 -2.276628 1.995245 25 1 0 4.377665 -3.527054 2.002300 26 1 0 5.862187 -3.477588 0.005752 27 1 0 5.189099 -2.155886 -1.992966 28 1 0 3.065169 -0.890465 -1.986228 29 6 0 2.542510 1.419588 -0.000436 30 6 0 3.395932 1.374035 1.112254 31 6 0 4.612172 2.057076 1.108396 32 6 0 5.001266 2.791145 -0.012808 33 6 0 4.163227 2.840801 -1.127755 34 6 0 2.943580 2.164202 -1.119127 35 1 0 2.292117 2.214947 -1.986966 36 1 0 4.457043 3.409572 -2.006291 37 1 0 5.950459 3.320614 -0.017749 38 1 0 5.257677 2.011975 1.981895 39 1 0 3.103609 0.797798 1.985739 40 6 0 0.041328 2.911773 0.003283 41 6 0 -0.411032 3.634041 -1.111264 42 6 0 -0.391352 5.028538 -1.115999 43 6 0 0.080335 5.728561 -0.004709 44 6 0 0.533356 5.022849 1.110745 45 6 0 0.516268 3.628087 1.112732 46 1 0 0.878931 3.085675 1.981492 47 1 0 0.903239 5.557903 1.981718 48 1 0 0.095304 6.815316 -0.008219 49 1 0 -0.745386 5.568651 -1.990471 50 1 0 -0.786481 3.098658 -1.978754 51 6 0 -2.500686 1.492894 0.005000 52 6 0 -2.884228 2.254019 1.119428 53 6 0 -4.084717 2.963854 1.122088 54 6 0 -4.923137 2.930442 0.006847 55 6 0 -4.551213 2.181163 -1.110450 56 6 0 -3.352563 1.467882 -1.109374 57 1 0 -3.075946 0.878195 -1.978886 58 1 0 -5.195975 2.148707 -1.985051 59 1 0 -5.857754 3.485226 0.007749 60 1 0 -4.364837 3.543703 1.997884 61 1 0 -2.235564 2.288824 1.989878 62 6 0 -2.543647 -1.420143 0.000246 63 6 0 -2.946240 -2.162345 -1.119435 64 6 0 -4.166198 -2.838333 -1.128166 65 6 0 -5.003115 -2.790485 -0.012306 66 6 0 -4.612091 -2.059465 1.110287 67 6 0 -3.395266 -1.377637 1.114534 68 1 0 -3.101664 -0.803667 1.989160 69 1 0 -5.256170 -2.016494 1.984949 70 1 0 -5.952722 -3.319197 -0.017381 71 1 0 -4.461195 -3.404863 -2.007739 72 1 0 -2.295898 -2.211637 -1.988138 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0971548 0.0970361 0.0531906 Standard basis: 6-31G(d) (6D, 7F) There are 690 symmetry adapted cartesian basis functions of A symmetry. There are 690 symmetry adapted basis functions of A symmetry. 690 basis functions, 1296 primitive gaussians, 690 cartesian basis functions 141 alpha electrons 141 beta electrons nuclear repulsion energy 4602.0722863603 Hartrees. NAtoms= 72 NActive= 72 NUniq= 72 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 690 RedAO= T EigKep= 1.37D-04 NBF= 690 NBsUse= 690 1.00D-06 EigRej= -1.00D+00 NBFU= 690 Initial guess from the checkpoint file: "/scratch/webmo-5066/610743/Gau-11051.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.998012 -0.000283 0.000326 -0.063030 Ang= -7.23 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1618.55037728 A.U. after 12 cycles NFock= 12 Conv=0.36D-08 -V/T= 2.0099 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000719936 -0.000626370 -0.000307913 2 6 -0.000286311 0.000114259 0.000741149 3 6 0.000340837 0.000017125 0.000100538 4 6 -0.000484904 -0.000297086 0.000304176 5 6 -0.000065982 0.000018531 -0.000491563 6 6 -0.000227613 0.000383484 0.000026019 7 6 -0.000067306 -0.000173433 -0.000868602 8 6 0.000301835 -0.000498602 0.000181992 9 6 -0.000195499 0.000262500 -0.000227722 10 6 -0.000006736 -0.000035889 -0.000105998 11 6 -0.000045545 0.000071531 0.000235105 12 6 0.000261493 0.000230312 0.000522485 13 1 0.000132943 0.000074315 -0.000058972 14 1 -0.000023856 0.000041935 0.000069666 15 1 0.000051102 -0.000018515 0.000015242 16 1 0.000008489 -0.000020196 0.000069153 17 1 -0.000121587 -0.000013390 0.000226785 18 6 0.000487989 -0.000110292 -0.000263492 19 6 -0.000014762 0.000067166 0.000341765 20 6 -0.000069363 -0.000108023 -0.000031521 21 6 -0.000099118 0.000108833 -0.000183838 22 6 0.000125893 -0.000118251 0.000006130 23 6 -0.000088001 0.000276294 0.000296902 24 1 -0.000132878 0.000017977 -0.000033427 25 1 -0.000047940 0.000037156 -0.000016535 26 1 -0.000004272 -0.000009972 0.000046091 27 1 -0.000047650 -0.000008522 0.000020973 28 1 -0.000062754 -0.000192681 -0.000105976 29 6 0.000635592 -0.000267981 -0.000110495 30 6 -0.000226434 0.000224921 0.000213059 31 6 -0.000144838 -0.000130318 -0.000262973 32 6 0.000210899 0.000153270 0.000146620 33 6 -0.000080390 0.000002436 0.000064162 34 6 0.000150181 -0.000004895 0.000024363 35 1 0.000009352 -0.000045765 -0.000053605 36 1 -0.000034668 -0.000030571 0.000001144 37 1 -0.000023346 0.000003849 -0.000006201 38 1 -0.000057553 0.000027118 -0.000020849 39 1 -0.000017364 0.000200983 -0.000013837 40 6 0.000346816 0.000232678 0.000884069 41 6 -0.000219476 -0.000305904 -0.000007716 42 6 0.000211704 0.000274187 0.000089036 43 6 -0.000020714 -0.000014877 0.000142612 44 6 -0.000025672 -0.000070367 -0.000210172 45 6 -0.000182223 0.000159372 -0.000618818 46 1 -0.000125594 0.000123623 0.000002667 47 1 0.000004793 0.000010748 -0.000080751 48 1 -0.000034095 -0.000016075 -0.000010938 49 1 -0.000014346 -0.000037344 -0.000070326 50 1 0.000039649 -0.000205815 -0.000175653 51 6 -0.000778979 0.000148934 0.000278326 52 6 0.000105045 0.000148464 -0.000519596 53 6 -0.000130613 -0.000132058 -0.000012113 54 6 0.000120183 0.000197565 0.000134101 55 6 0.000057200 -0.000051309 0.000078259 56 6 -0.000018766 -0.000194892 -0.000259348 57 1 0.000129911 -0.000072797 0.000111463 58 1 0.000039064 -0.000042972 -0.000021952 59 1 -0.000003310 -0.000022747 -0.000051475 60 1 0.000064875 0.000044222 0.000007683 61 1 0.000185916 -0.000022836 0.000032782 62 6 -0.000744208 -0.000223464 -0.000080046 63 6 -0.000206874 -0.000006126 -0.000036587 64 6 0.000030558 -0.000007131 -0.000050547 65 6 -0.000171981 0.000089835 -0.000180291 66 6 0.000114616 -0.000082985 0.000184464 67 6 0.000304996 0.000220576 -0.000084138 68 1 0.000060498 0.000221510 -0.000055958 69 1 0.000042589 0.000046014 0.000023053 70 1 0.000022886 0.000008332 0.000001779 71 1 0.000013893 -0.000039155 -0.000008396 72 1 0.000021791 -0.000000447 0.000074526 ------------------------------------------------------------------- Cartesian Forces: Max 0.000884069 RMS 0.000219723 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000860144 RMS 0.000142561 Search for a local minimum. Step number 65 out of a maximum of 406 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 19 20 21 22 23 24 25 26 27 29 30 31 32 33 28 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 DE= -3.19D-04 DEPred=-3.22D-04 R= 9.93D-01 TightC=F SS= 1.41D+00 RLast= 1.04D-01 DXNew= 8.4090D-02 3.1172D-01 Trust test= 9.93D-01 RLast= 1.04D-01 DXMaxT set to 8.41D-02 ITU= 1 -1 -1 1 -1 -1 1 -1 1 1 1 -1 -1 -1 -1 1 -1 1 -1 1 ITU= -1 -1 1 1 -1 -1 1 -1 1 -1 1 0 1 -1 1 -1 -1 1 1 -1 ITU= -1 1 0 1 0 1 -1 1 -1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 0 1 0 Eigenvalues --- 0.00009 0.00535 0.00694 0.00821 0.00940 Eigenvalues --- 0.01010 0.01209 0.01612 0.01783 0.02009 Eigenvalues --- 0.02102 0.02269 0.02336 0.02430 0.02509 Eigenvalues --- 0.02596 0.02636 0.02669 0.02703 0.02714 Eigenvalues --- 0.02750 0.02757 0.02767 0.02778 0.02780 Eigenvalues --- 0.02784 0.02788 0.02803 0.02805 0.02807 Eigenvalues --- 0.02814 0.02821 0.02824 0.02829 0.02833 Eigenvalues --- 0.02838 0.02847 0.02849 0.02849 0.02854 Eigenvalues --- 0.02861 0.02863 0.02865 0.02866 0.02867 Eigenvalues --- 0.02867 0.02871 0.02871 0.02873 0.02873 Eigenvalues --- 0.02876 0.02882 0.02883 0.02885 0.02887 Eigenvalues --- 0.02891 0.02892 0.02899 0.02917 0.02926 Eigenvalues --- 0.02944 0.02955 0.02999 0.03018 0.03096 Eigenvalues --- 0.03244 0.03256 0.03602 0.04706 0.13427 Eigenvalues --- 0.14526 0.15150 0.15369 0.15535 0.15764 Eigenvalues --- 0.15883 0.15907 0.15952 0.15972 0.15981 Eigenvalues --- 0.15986 0.15993 0.15995 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16001 0.16001 0.16002 Eigenvalues --- 0.16004 0.16006 0.16012 0.16015 0.16029 Eigenvalues --- 0.16100 0.16153 0.16218 0.16307 0.16698 Eigenvalues --- 0.19330 0.19817 0.20478 0.21572 0.21724 Eigenvalues --- 0.21870 0.21956 0.21986 0.21997 0.21999 Eigenvalues --- 0.22005 0.22021 0.22065 0.22160 0.22453 Eigenvalues --- 0.22649 0.22898 0.23330 0.23350 0.23520 Eigenvalues --- 0.23605 0.23989 0.24317 0.24816 0.24910 Eigenvalues --- 0.25171 0.25769 0.26135 0.28318 0.33044 Eigenvalues --- 0.33106 0.33153 0.33173 0.33188 0.33213 Eigenvalues --- 0.33232 0.33241 0.33252 0.33256 0.33263 Eigenvalues --- 0.33265 0.33269 0.33273 0.33278 0.33281 Eigenvalues --- 0.33284 0.33287 0.33296 0.33325 0.33333 Eigenvalues --- 0.33340 0.33351 0.33415 0.33467 0.33527 Eigenvalues --- 0.33626 0.33871 0.34527 0.35212 0.37211 Eigenvalues --- 0.38645 0.42588 0.42805 0.44957 0.47090 Eigenvalues --- 0.48566 0.49195 0.49680 0.49761 0.49986 Eigenvalues --- 0.50057 0.50168 0.50213 0.50336 0.50379 Eigenvalues --- 0.50816 0.50909 0.51626 0.51998 0.52240 Eigenvalues --- 0.52798 0.52863 0.54096 0.54335 0.54732 Eigenvalues --- 0.55152 0.55423 0.55508 0.55767 0.55919 Eigenvalues --- 0.56197 0.56245 0.56312 0.56415 0.56484 Eigenvalues --- 0.56550 0.56650 0.56675 0.56740 0.56770 Eigenvalues --- 0.56939 0.56964 0.57061 0.57070 0.57225 Eigenvalues --- 0.57335 0.57412 0.59211 0.60341 0.66208 Eigenvalue 1 is 8.91D-05 Eigenvector: D33 D35 D34 D12 D25 1 0.31826 0.26975 0.26002 -0.23091 0.21251 D36 D46 D26 D23 D48 1 0.21152 -0.20378 0.19256 0.19255 -0.18981 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 65 64 63 62 61 60 59 58 57 56 RFO step: Lambda=-5.45088913D-05. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 10 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.01374 0.00000 0.00000 0.00000 0.00000 En-DIIS coefs: 0.00000 0.98626 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.01172652 RMS(Int)= 0.00002198 Iteration 2 RMS(Cart)= 0.00005302 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66798 0.00057 0.00075 0.00000 0.00075 2.66873 R2 2.67012 -0.00010 -0.00099 0.00000 -0.00099 2.66913 R3 2.83384 0.00055 0.00144 0.00000 0.00144 2.83527 R4 2.66893 0.00039 0.00056 0.00000 0.00056 2.66949 R5 2.83547 0.00007 -0.00019 0.00000 -0.00019 2.83528 R6 2.66967 0.00009 -0.00019 0.00000 -0.00019 2.66947 R7 2.83555 -0.00003 0.00016 0.00000 0.00016 2.83571 R8 2.66877 0.00027 0.00018 0.00000 0.00018 2.66895 R9 2.83445 0.00037 0.00086 0.00000 0.00086 2.83532 R10 2.66970 -0.00021 -0.00036 0.00000 -0.00036 2.66934 R11 2.83556 0.00000 -0.00023 0.00000 -0.00023 2.83533 R12 2.83552 -0.00006 0.00029 0.00000 0.00029 2.83581 R13 2.65140 -0.00048 -0.00104 0.00000 -0.00104 2.65036 R14 2.65191 -0.00079 -0.00151 0.00000 -0.00151 2.65041 R15 2.63542 0.00009 0.00029 0.00000 0.00029 2.63571 R16 2.05265 0.00002 0.00030 0.00000 0.00030 2.05295 R17 2.63724 0.00008 0.00022 0.00000 0.00022 2.63746 R18 2.05430 -0.00005 -0.00016 0.00000 -0.00016 2.05414 R19 2.63720 0.00016 0.00030 0.00000 0.00030 2.63750 R20 2.05387 -0.00002 -0.00005 0.00000 -0.00005 2.05382 R21 2.63595 -0.00017 -0.00030 0.00000 -0.00030 2.63565 R22 2.05422 -0.00005 -0.00010 0.00000 -0.00010 2.05412 R23 2.05316 -0.00014 -0.00005 0.00000 -0.00005 2.05312 R24 2.65079 -0.00031 -0.00044 0.00000 -0.00044 2.65036 R25 2.65093 -0.00038 -0.00069 0.00000 -0.00069 2.65024 R26 2.63581 -0.00006 -0.00005 0.00000 -0.00005 2.63576 R27 2.05341 -0.00020 -0.00017 0.00000 -0.00017 2.05324 R28 2.63757 -0.00000 -0.00001 0.00000 -0.00001 2.63756 R29 2.05419 -0.00004 -0.00009 0.00000 -0.00009 2.05410 R30 2.63751 0.00000 -0.00001 0.00000 -0.00001 2.63749 R31 2.05389 -0.00003 -0.00006 0.00000 -0.00006 2.05383 R32 2.63555 0.00004 -0.00005 0.00000 -0.00005 2.63550 R33 2.05424 -0.00004 -0.00012 0.00000 -0.00012 2.05411 R34 2.05269 0.00007 0.00011 0.00000 0.00011 2.05280 R35 2.65134 -0.00054 -0.00071 0.00000 -0.00071 2.65063 R36 2.65019 0.00001 0.00034 0.00000 0.00034 2.65052 R37 2.63602 -0.00013 -0.00042 0.00000 -0.00042 2.63559 R38 2.05318 -0.00016 -0.00007 0.00000 -0.00007 2.05311 R39 2.63706 0.00020 0.00027 0.00000 0.00027 2.63733 R40 2.05426 -0.00006 -0.00017 0.00000 -0.00017 2.05409 R41 2.63743 0.00001 0.00002 0.00000 0.00002 2.63744 R42 2.05392 -0.00002 -0.00008 0.00000 -0.00008 2.05384 R43 2.63575 -0.00002 -0.00004 0.00000 -0.00004 2.63570 R44 2.05421 -0.00004 -0.00011 0.00000 -0.00011 2.05410 R45 2.05287 -0.00004 -0.00004 0.00000 -0.00004 2.05284 R46 2.65136 -0.00045 -0.00073 0.00000 -0.00073 2.65062 R47 2.65206 -0.00086 -0.00145 0.00000 -0.00145 2.65061 R48 2.63550 0.00005 0.00016 0.00000 0.00016 2.63566 R49 2.05289 -0.00006 -0.00002 0.00000 -0.00002 2.05287 R50 2.63716 0.00013 0.00027 0.00000 0.00027 2.63743 R51 2.05430 -0.00006 -0.00016 0.00000 -0.00016 2.05414 R52 2.63716 0.00018 0.00038 0.00000 0.00038 2.63754 R53 2.05388 -0.00001 -0.00005 0.00000 -0.00005 2.05382 R54 2.63592 -0.00016 -0.00036 0.00000 -0.00036 2.63556 R55 2.05424 -0.00005 -0.00013 0.00000 -0.00013 2.05411 R56 2.05318 -0.00014 -0.00022 0.00000 -0.00022 2.05296 R57 2.65126 -0.00050 -0.00105 0.00000 -0.00105 2.65020 R58 2.65111 -0.00040 -0.00047 0.00000 -0.00047 2.65064 R59 2.63550 0.00003 0.00010 0.00000 0.00010 2.63561 R60 2.05247 0.00013 0.00034 0.00000 0.00034 2.05281 R61 2.63739 0.00006 -0.00002 0.00000 -0.00002 2.63737 R62 2.05425 -0.00004 -0.00016 0.00000 -0.00016 2.05410 R63 2.63757 -0.00002 0.00020 0.00000 0.00020 2.63777 R64 2.05389 -0.00003 -0.00004 0.00000 -0.00004 2.05385 R65 2.63583 -0.00008 -0.00026 0.00000 -0.00026 2.63557 R66 2.05425 -0.00005 -0.00017 0.00000 -0.00017 2.05407 R67 2.05303 -0.00009 0.00016 0.00000 0.00016 2.05318 R68 2.65009 0.00006 0.00030 0.00000 0.00030 2.65039 R69 2.65148 -0.00063 -0.00090 0.00000 -0.00090 2.65058 R70 2.63570 0.00003 0.00008 0.00000 0.00008 2.63577 R71 2.05278 0.00000 0.00002 0.00000 0.00002 2.05281 R72 2.63741 -0.00000 -0.00007 0.00000 -0.00007 2.63734 R73 2.05418 -0.00003 -0.00009 0.00000 -0.00009 2.05409 R74 2.63717 0.00017 0.00023 0.00000 0.00023 2.63740 R75 2.05391 -0.00002 -0.00007 0.00000 -0.00007 2.05384 R76 2.63586 -0.00007 -0.00035 0.00000 -0.00035 2.63551 R77 2.05426 -0.00006 -0.00016 0.00000 -0.00016 2.05410 R78 2.05330 -0.00018 -0.00016 0.00000 -0.00016 2.05314 A1 2.09375 0.00011 0.00047 0.00000 0.00047 2.09422 A2 2.09540 -0.00020 -0.00037 0.00000 -0.00037 2.09503 A3 2.09404 0.00009 -0.00011 0.00000 -0.00011 2.09393 A4 2.09535 -0.00021 -0.00038 0.00000 -0.00038 2.09497 A5 2.09454 -0.00015 -0.00092 0.00000 -0.00092 2.09362 A6 2.09330 0.00036 0.00129 0.00000 0.00129 2.09459 A7 2.09432 -0.00007 -0.00039 0.00000 -0.00039 2.09393 A8 2.09424 0.00012 0.00022 0.00000 0.00022 2.09445 A9 2.09463 -0.00005 0.00018 0.00000 0.00018 2.09480 A10 2.09388 0.00008 0.00038 0.00000 0.00038 2.09426 A11 2.09381 0.00020 0.00103 0.00000 0.00103 2.09483 A12 2.09550 -0.00028 -0.00140 0.00000 -0.00140 2.09409 A13 2.09481 0.00004 -0.00001 0.00000 -0.00001 2.09479 A14 2.09376 0.00013 0.00118 0.00000 0.00118 2.09493 A15 2.09462 -0.00016 -0.00116 0.00000 -0.00116 2.09346 A16 2.09426 0.00005 -0.00006 0.00000 -0.00006 2.09420 A17 2.09408 0.00020 0.00071 0.00000 0.00071 2.09478 A18 2.09484 -0.00025 -0.00064 0.00000 -0.00064 2.09420 A19 2.10793 0.00005 0.00000 0.00000 0.00000 2.10793 A20 2.11014 -0.00041 -0.00153 0.00000 -0.00153 2.10861 A21 2.06512 0.00036 0.00153 0.00000 0.00153 2.06664 A22 2.10915 0.00002 -0.00021 0.00000 -0.00021 2.10894 A23 2.08511 -0.00025 -0.00161 0.00000 -0.00161 2.08351 A24 2.08889 0.00023 0.00184 0.00000 0.00184 2.09073 A25 2.09872 -0.00024 -0.00086 0.00000 -0.00086 2.09786 A26 2.08844 0.00007 0.00037 0.00000 0.00037 2.08880 A27 2.09603 0.00016 0.00049 0.00000 0.00049 2.09652 A28 2.08585 -0.00009 0.00026 0.00000 0.00026 2.08611 A29 2.09862 0.00004 -0.00013 0.00000 -0.00013 2.09849 A30 2.09872 0.00005 -0.00013 0.00000 -0.00013 2.09859 A31 2.09748 0.00006 0.00025 0.00000 0.00025 2.09773 A32 2.09677 0.00003 -0.00016 0.00000 -0.00016 2.09661 A33 2.08894 -0.00009 -0.00009 0.00000 -0.00009 2.08885 A34 2.11004 -0.00011 -0.00096 0.00000 -0.00096 2.10908 A35 2.08284 0.00002 0.00077 0.00000 0.00077 2.08361 A36 2.09030 0.00009 0.00018 0.00000 0.00018 2.09048 A37 2.10810 0.00007 0.00118 0.00000 0.00118 2.10928 A38 2.10917 -0.00028 -0.00199 0.00000 -0.00199 2.10718 A39 2.06591 0.00021 0.00081 0.00000 0.00081 2.06672 A40 2.10972 -0.00011 -0.00083 0.00000 -0.00083 2.10890 A41 2.08348 -0.00003 -0.00006 0.00000 -0.00006 2.08342 A42 2.08996 0.00014 0.00090 0.00000 0.00090 2.09086 A43 2.09751 0.00003 0.00027 0.00000 0.00027 2.09777 A44 2.08895 -0.00005 -0.00024 0.00000 -0.00024 2.08871 A45 2.09673 0.00002 -0.00003 0.00000 -0.00003 2.09670 A46 2.08589 -0.00003 0.00025 0.00000 0.00025 2.08614 A47 2.09870 0.00002 -0.00021 0.00000 -0.00021 2.09850 A48 2.09859 0.00001 -0.00004 0.00000 -0.00004 2.09855 A49 2.09831 -0.00011 -0.00058 0.00000 -0.00058 2.09772 A50 2.09635 0.00008 0.00026 0.00000 0.00026 2.09661 A51 2.08852 0.00003 0.00033 0.00000 0.00033 2.08885 A52 2.10902 0.00000 0.00009 0.00000 0.00009 2.10910 A53 2.08365 -0.00008 -0.00027 0.00000 -0.00027 2.08338 A54 2.09052 0.00007 0.00018 0.00000 0.00018 2.09069 A55 2.10949 -0.00020 -0.00215 0.00000 -0.00215 2.10735 A56 2.10691 0.00020 0.00260 0.00000 0.00260 2.10951 A57 2.06678 -0.00000 -0.00045 0.00000 -0.00045 2.06633 A58 2.10862 0.00012 0.00047 0.00000 0.00047 2.10908 A59 2.08420 -0.00018 0.00010 0.00000 0.00010 2.08430 A60 2.09037 0.00005 -0.00057 0.00000 -0.00057 2.08980 A61 2.09776 0.00002 0.00016 0.00000 0.00016 2.09792 A62 2.08887 -0.00005 -0.00023 0.00000 -0.00023 2.08864 A63 2.09655 0.00003 0.00007 0.00000 0.00007 2.09662 A64 2.08650 -0.00015 -0.00044 0.00000 -0.00044 2.08606 A65 2.09833 0.00008 0.00026 0.00000 0.00026 2.09859 A66 2.09835 0.00007 0.00018 0.00000 0.00018 2.09853 A67 2.09770 -0.00003 0.00006 0.00000 0.00006 2.09776 A68 2.09665 0.00003 0.00009 0.00000 0.00009 2.09674 A69 2.08882 0.00000 -0.00014 0.00000 -0.00014 2.08868 A70 2.10897 0.00005 0.00021 0.00000 0.00021 2.10919 A71 2.08351 -0.00007 0.00014 0.00000 0.00014 2.08365 A72 2.09069 0.00002 -0.00035 0.00000 -0.00035 2.09034 A73 2.10738 0.00014 0.00053 0.00000 0.00053 2.10791 A74 2.11079 -0.00051 -0.00175 0.00000 -0.00175 2.10904 A75 2.06502 0.00037 0.00122 0.00000 0.00122 2.06624 A76 2.10933 -0.00000 -0.00018 0.00000 -0.00018 2.10915 A77 2.08527 -0.00027 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-0.00170 0.00000 -0.00170 0.00696 D171 0.00420 -0.00005 0.00037 0.00000 0.00037 0.00457 D172 -3.13423 -0.00002 -0.00115 0.00000 -0.00115 -3.13538 D173 -3.14056 0.00002 -0.00085 0.00000 -0.00085 -3.14141 D174 0.00368 0.00005 0.00132 0.00000 0.00132 0.00500 D175 0.00233 0.00000 -0.00140 0.00000 -0.00140 0.00093 D176 -3.13662 0.00004 0.00076 0.00000 0.00076 -3.13586 D177 -0.00664 0.00005 0.00058 0.00000 0.00058 -0.00606 D178 3.13747 0.00004 0.00029 0.00000 0.00029 3.13775 D179 3.13178 0.00002 0.00210 0.00000 0.00210 3.13388 D180 -0.00730 0.00001 0.00181 0.00000 0.00181 -0.00549 D181 0.00248 -0.00001 -0.00051 0.00000 -0.00051 0.00197 D182 -3.13872 -0.00002 -0.00003 0.00000 -0.00003 -3.13875 D183 3.14154 0.00000 -0.00021 0.00000 -0.00021 3.14133 D184 0.00034 -0.00001 0.00027 0.00000 0.00027 0.00061 D185 0.00401 -0.00004 -0.00053 0.00000 -0.00053 0.00348 D186 -3.14060 -0.00002 -0.00029 0.00000 -0.00029 -3.14090 D187 -3.13798 -0.00003 -0.00100 0.00000 -0.00100 -3.13898 D188 0.00060 -0.00001 -0.00077 0.00000 -0.00077 -0.00017 D189 -0.00646 0.00004 0.00150 0.00000 0.00150 -0.00496 D190 3.13248 0.00001 -0.00067 0.00000 -0.00067 3.13181 D191 3.13814 0.00002 0.00127 0.00000 0.00127 3.13941 D192 -0.00610 -0.00001 -0.00090 0.00000 -0.00090 -0.00701 Item Value Threshold Converged? Maximum Force 0.000860 0.000450 NO RMS Force 0.000143 0.000300 YES Maximum Displacement 0.068642 0.001800 NO RMS Displacement 0.011729 0.001200 NO Predicted change in Energy=-1.787296D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C42H30 Framework group C1[X(C42H30)] Deg. of freedom 210 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.003895 -0.993150 -0.001405 2 6 0 -1.362562 0.372775 -0.001648 3 6 0 -0.359254 1.367215 -0.001163 4 6 0 1.003426 0.994913 0.000835 5 6 0 1.362085 -0.371135 0.001415 6 6 0 0.358634 -1.365313 -0.001006 7 6 0 0.740579 -2.816530 -0.005398 8 6 0 1.368270 -3.390020 -1.120810 9 6 0 1.721850 -4.739200 -1.127023 10 6 0 1.457442 -5.539362 -0.014477 11 6 0 0.834975 -4.980204 1.102602 12 6 0 0.478378 -3.631838 1.105290 13 1 0 -0.013588 -3.205585 1.975163 14 1 0 0.624420 -5.594404 1.974372 15 1 0 1.734172 -6.590369 -0.018073 16 1 0 2.206132 -5.164666 -2.002256 17 1 0 1.584493 -2.771394 -1.987276 18 6 0 2.809164 -0.767547 0.001182 19 6 0 3.623806 -0.515428 -1.112291 20 6 0 4.968135 -0.887182 -1.113315 21 6 0 5.524211 -1.513036 0.003454 22 6 0 4.724597 -1.767315 1.118776 23 6 0 3.379200 -1.399972 1.115613 24 1 0 2.760936 -1.608024 1.984231 25 1 0 5.147680 -2.253799 1.993921 26 1 0 6.572391 -1.800334 0.004512 27 1 0 5.581876 -0.684375 -1.987227 28 1 0 3.199752 -0.020697 -1.981754 29 6 0 2.070009 2.050161 0.003398 30 6 0 2.899267 2.228733 1.120482 31 6 0 3.890750 3.209609 1.125461 32 6 0 4.075774 4.026506 0.009132 33 6 0 3.259193 3.857104 -1.109977 34 6 0 2.263592 2.880314 -1.110447 35 1 0 1.627030 2.759436 -1.982373 36 1 0 3.394718 4.487744 -1.984879 37 1 0 4.849840 4.789429 0.011400 38 1 0 4.520952 3.333204 2.002437 39 1 0 2.768035 1.590718 1.990027 40 6 0 -0.741110 2.818409 -0.003601 41 6 0 -1.370141 3.393121 -1.117805 42 6 0 -1.722677 4.742550 -1.122974 43 6 0 -1.456137 5.542084 -0.010503 44 6 0 -0.832375 4.981919 1.105375 45 6 0 -0.476714 3.633354 1.106968 46 1 0 0.016637 3.206895 1.975852 47 1 0 -0.620084 5.595527 1.977129 48 1 0 -1.732151 6.593286 -0.013201 49 1 0 -2.207419 5.168789 -1.997576 50 1 0 -1.587303 2.775669 -1.984816 51 6 0 -2.810143 0.767245 -0.001747 52 6 0 -3.381277 1.397750 1.113185 53 6 0 -4.727442 1.762478 1.117110 54 6 0 -5.526877 1.507358 0.001934 55 6 0 -4.969756 0.883648 -1.115651 56 6 0 -3.624784 0.514601 -1.115288 57 1 0 -3.200116 0.021558 -1.985371 58 1 0 -5.583453 0.680266 -1.989444 59 1 0 -6.575710 1.792298 0.003652 60 1 0 -5.151205 2.247652 1.992644 61 1 0 -2.763172 1.607080 1.981620 62 6 0 -2.069443 -2.049403 0.003569 63 6 0 -2.264442 -2.879948 -1.109644 64 6 0 -3.259292 -3.857553 -1.106935 65 6 0 -4.073594 -4.027198 0.013729 66 6 0 -3.886565 -3.210313 1.129777 67 6 0 -2.895585 -2.229004 1.122766 68 1 0 -2.762532 -1.591183 1.992198 69 1 0 -4.514781 -3.334378 2.008121 70 1 0 -4.847288 -4.790489 0.017651 71 1 0 -3.396103 -4.488413 -1.981475 72 1 0 -1.629800 -2.758639 -1.982889 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0971454 0.0970836 0.0531955 Standard basis: 6-31G(d) (6D, 7F) There are 690 symmetry adapted cartesian basis functions of A symmetry. There are 690 symmetry adapted basis functions of A symmetry. 690 basis functions, 1296 primitive gaussians, 690 cartesian basis functions 141 alpha electrons 141 beta electrons nuclear repulsion energy 4602.5077627613 Hartrees. NAtoms= 72 NActive= 72 NUniq= 72 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 690 RedAO= T EigKep= 1.37D-04 NBF= 690 NBsUse= 690 1.00D-06 EigRej= -1.00D+00 NBFU= 690 Initial guess from the checkpoint file: "/scratch/webmo-5066/610743/Gau-11051.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.990855 -0.000110 0.000081 -0.134928 Ang= -15.51 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1618.55042203 A.U. after 10 cycles NFock= 10 Conv=0.59D-08 -V/T= 2.0099 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000150232 -0.000284960 -0.000314202 2 6 -0.000125093 0.000181079 0.000179044 3 6 -0.000031786 0.000012564 0.000022773 4 6 -0.000086826 -0.000018350 0.000240543 5 6 0.000039531 0.000351178 -0.000254886 6 6 0.000106725 0.000047579 -0.000102311 7 6 -0.000079016 -0.000104522 -0.000028585 8 6 0.000054400 -0.000023737 0.000024548 9 6 -0.000065814 0.000052598 -0.000008152 10 6 -0.000007565 -0.000006814 -0.000045743 11 6 0.000097117 -0.000022419 -0.000008671 12 6 -0.000124220 -0.000006130 0.000072560 13 1 0.000119235 0.000102838 -0.000057948 14 1 -0.000007047 0.000000245 0.000027994 15 1 0.000000345 -0.000005817 -0.000005744 16 1 0.000004749 0.000007249 0.000031179 17 1 -0.000070796 -0.000063298 -0.000008641 18 6 0.000166880 -0.000153309 -0.000007726 19 6 -0.000078232 0.000067566 0.000089472 20 6 -0.000008948 -0.000039807 0.000063622 21 6 0.000024702 0.000043264 -0.000059964 22 6 0.000115194 -0.000025928 0.000054557 23 6 0.000014262 0.000004524 -0.000013695 24 1 -0.000005265 0.000022125 0.000022883 25 1 -0.000032589 0.000004531 -0.000021354 26 1 -0.000007525 0.000005305 -0.000013902 27 1 -0.000011176 0.000011173 -0.000004102 28 1 0.000007347 -0.000156074 -0.000088354 29 6 0.000314299 -0.000126049 0.000045704 30 6 -0.000000743 0.000001196 -0.000026052 31 6 0.000026993 -0.000019988 -0.000013368 32 6 0.000064499 0.000041129 0.000111591 33 6 -0.000059424 -0.000044444 0.000029903 34 6 -0.000059211 -0.000017167 -0.000175244 35 1 -0.000062394 -0.000050282 -0.000003692 36 1 -0.000017445 0.000004419 0.000009076 37 1 0.000007341 0.000002681 -0.000019795 38 1 0.000002086 -0.000012691 -0.000014562 39 1 -0.000092021 0.000161639 0.000034429 40 6 0.000087898 0.000078198 0.000158046 41 6 0.000003111 -0.000055740 -0.000046529 42 6 0.000081983 0.000038591 0.000008309 43 6 0.000000351 -0.000025421 0.000036547 44 6 -0.000131384 0.000027995 0.000060650 45 6 0.000108934 -0.000006064 -0.000162329 46 1 -0.000113488 0.000078921 -0.000030279 47 1 0.000013459 -0.000010895 -0.000024445 48 1 0.000005904 -0.000002179 0.000002822 49 1 -0.000020558 -0.000007286 -0.000028121 50 1 0.000019849 -0.000080021 -0.000021478 51 6 -0.000225497 0.000003835 0.000195817 52 6 0.000032085 -0.000017308 0.000096968 53 6 -0.000083944 -0.000009420 -0.000078380 54 6 -0.000021432 0.000126074 0.000003401 55 6 -0.000081153 -0.000137264 0.000026151 56 6 0.000194554 -0.000032245 -0.000144254 57 1 -0.000003345 -0.000111540 0.000103312 58 1 0.000020254 0.000024690 -0.000003210 59 1 0.000018318 0.000019791 0.000012289 60 1 0.000039226 -0.000007252 0.000011924 61 1 0.000004170 0.000003602 -0.000062510 62 6 -0.000331269 0.000033762 0.000023999 63 6 -0.000026155 0.000047320 0.000181371 64 6 0.000087988 -0.000011546 -0.000008793 65 6 -0.000068775 -0.000043123 -0.000118722 66 6 -0.000053717 -0.000014494 -0.000026877 67 6 -0.000002136 0.000032120 0.000102758 68 1 0.000098277 0.000149933 -0.000066187 69 1 0.000001989 -0.000005796 0.000013279 70 1 -0.000006642 0.000013935 0.000015649 71 1 0.000011980 -0.000001899 -0.000014018 72 1 0.000056365 -0.000042370 0.000019655 ------------------------------------------------------------------- Cartesian Forces: Max 0.000351178 RMS 0.000087294 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000291446 RMS 0.000066996 Search for a local minimum. Step number 66 out of a maximum of 406 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 19 20 21 22 23 24 25 26 27 29 30 31 32 33 28 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 60 61 62 63 64 65 66 DE= -4.48D-05 DEPred=-1.79D-05 R= 2.50D+00 TightC=F SS= 1.41D+00 RLast= 3.40D-02 DXNew= 1.4142D-01 1.0202D-01 Trust test= 2.50D+00 RLast= 3.40D-02 DXMaxT set to 1.02D-01 ITU= 1 1 -1 -1 1 -1 -1 1 -1 1 1 1 -1 -1 -1 -1 1 -1 1 -1 ITU= 1 -1 -1 1 1 -1 -1 1 -1 1 -1 1 0 1 -1 1 -1 -1 1 1 ITU= -1 -1 1 0 1 0 1 -1 1 -1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.00024 0.00517 0.00723 0.00769 0.01011 Eigenvalues --- 0.01133 0.01329 0.01569 0.01812 0.02019 Eigenvalues --- 0.02059 0.02307 0.02382 0.02474 0.02498 Eigenvalues --- 0.02601 0.02638 0.02678 0.02696 0.02717 Eigenvalues --- 0.02748 0.02755 0.02766 0.02778 0.02780 Eigenvalues --- 0.02784 0.02788 0.02803 0.02805 0.02807 Eigenvalues --- 0.02814 0.02821 0.02824 0.02828 0.02834 Eigenvalues --- 0.02837 0.02846 0.02847 0.02849 0.02856 Eigenvalues --- 0.02860 0.02863 0.02865 0.02865 0.02867 Eigenvalues --- 0.02868 0.02870 0.02871 0.02872 0.02875 Eigenvalues --- 0.02876 0.02880 0.02883 0.02884 0.02887 Eigenvalues --- 0.02889 0.02890 0.02902 0.02910 0.02929 Eigenvalues --- 0.02949 0.02958 0.02982 0.03015 0.03096 Eigenvalues --- 0.03219 0.03254 0.03621 0.04669 0.14079 Eigenvalues --- 0.14677 0.15205 0.15465 0.15581 0.15785 Eigenvalues --- 0.15882 0.15908 0.15948 0.15975 0.15981 Eigenvalues --- 0.15985 0.15993 0.15995 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16001 0.16002 Eigenvalues --- 0.16004 0.16007 0.16013 0.16019 0.16029 Eigenvalues --- 0.16115 0.16166 0.16212 0.16330 0.16895 Eigenvalues --- 0.19368 0.19877 0.20381 0.21613 0.21707 Eigenvalues --- 0.21875 0.21959 0.21987 0.21996 0.21999 Eigenvalues --- 0.22003 0.22014 0.22078 0.22151 0.22469 Eigenvalues --- 0.22508 0.22901 0.23336 0.23342 0.23502 Eigenvalues --- 0.23595 0.24002 0.24343 0.24791 0.24932 Eigenvalues --- 0.25183 0.25802 0.26164 0.27706 0.33027 Eigenvalues --- 0.33105 0.33153 0.33174 0.33189 0.33212 Eigenvalues --- 0.33230 0.33240 0.33251 0.33255 0.33263 Eigenvalues --- 0.33265 0.33270 0.33273 0.33276 0.33281 Eigenvalues --- 0.33284 0.33287 0.33296 0.33325 0.33328 Eigenvalues --- 0.33338 0.33351 0.33398 0.33467 0.33523 Eigenvalues --- 0.33621 0.33872 0.34485 0.35242 0.37258 Eigenvalues --- 0.38337 0.42487 0.43483 0.44997 0.47065 Eigenvalues --- 0.48544 0.49364 0.49676 0.49751 0.49944 Eigenvalues --- 0.50039 0.50181 0.50206 0.50357 0.50381 Eigenvalues --- 0.50788 0.50918 0.51687 0.52033 0.52358 Eigenvalues --- 0.52797 0.52881 0.53954 0.54254 0.54549 Eigenvalues --- 0.55090 0.55424 0.55472 0.55796 0.55961 Eigenvalues --- 0.56196 0.56264 0.56314 0.56430 0.56443 Eigenvalues --- 0.56538 0.56645 0.56672 0.56735 0.56771 Eigenvalues --- 0.56909 0.56987 0.57015 0.57068 0.57212 Eigenvalues --- 0.57312 0.57408 0.59312 0.60191 0.65557 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 66 65 64 63 62 61 60 59 58 57 RFO step: Lambda=-1.92167638D-05. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 10 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 20 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.00076 0.00000 0.00000 0.00000 0.00000 En-DIIS coefs: 0.00000 0.00000 0.52504 0.00000 0.47420 Iteration 1 RMS(Cart)= 0.00461104 RMS(Int)= 0.00000341 Iteration 2 RMS(Cart)= 0.00000632 RMS(Int)= 0.00000010 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66873 0.00029 0.00030 0.00000 0.00030 2.66902 R2 2.66913 0.00025 0.00017 0.00000 0.00017 2.66929 R3 2.83527 0.00015 0.00016 0.00000 0.00016 2.83543 R4 2.66949 0.00004 -0.00006 0.00000 -0.00006 2.66943 R5 2.83528 0.00016 0.00024 0.00000 0.00024 2.83552 R6 2.66947 0.00005 -0.00006 0.00000 -0.00006 2.66942 R7 2.83571 -0.00004 0.00005 0.00000 0.00005 2.83576 R8 2.66895 0.00023 0.00023 0.00000 0.00023 2.66918 R9 2.83532 0.00010 0.00015 0.00000 0.00015 2.83547 R10 2.66934 0.00020 0.00005 0.00000 0.00005 2.66939 R11 2.83533 0.00017 0.00021 0.00000 0.00021 2.83554 R12 2.83581 0.00002 0.00003 0.00000 0.00003 2.83583 R13 2.65036 -0.00007 -0.00005 0.00000 -0.00005 2.65031 R14 2.65041 -0.00010 -0.00006 0.00000 -0.00006 2.65034 R15 2.63571 -0.00001 -0.00001 0.00000 -0.00001 2.63569 R16 2.05295 -0.00009 -0.00013 0.00000 -0.00013 2.05283 R17 2.63746 0.00002 0.00001 0.00000 0.00001 2.63747 R18 2.05414 -0.00001 -0.00001 0.00000 -0.00001 2.05414 R19 2.63750 0.00002 -0.00000 0.00000 -0.00000 2.63749 R20 2.05382 0.00001 0.00001 0.00000 0.00001 2.05383 R21 2.63565 0.00001 0.00005 0.00000 0.00005 2.63570 R22 2.05412 -0.00001 -0.00000 0.00000 -0.00000 2.05412 R23 2.05312 -0.00015 -0.00015 0.00000 -0.00015 2.05296 R24 2.65036 -0.00012 -0.00009 0.00000 -0.00009 2.65027 R25 2.65024 0.00000 -0.00003 0.00000 -0.00003 2.65021 R26 2.63576 -0.00002 -0.00002 0.00000 -0.00002 2.63574 R27 2.05324 -0.00018 -0.00021 0.00000 -0.00021 2.05303 R28 2.63756 -0.00001 -0.00001 0.00000 -0.00001 2.63755 R29 2.05410 0.00000 0.00001 0.00000 0.00001 2.05411 R30 2.63749 0.00002 0.00002 0.00000 0.00002 2.63751 R31 2.05383 0.00000 0.00000 0.00000 0.00000 2.05383 R32 2.63550 0.00008 0.00009 0.00000 0.00009 2.63559 R33 2.05411 -0.00000 0.00001 0.00000 0.00001 2.05412 R34 2.05280 -0.00001 -0.00003 0.00000 -0.00003 2.05277 R35 2.65063 -0.00018 -0.00023 0.00000 -0.00023 2.65040 R36 2.65052 -0.00020 -0.00016 0.00000 -0.00016 2.65036 R37 2.63559 0.00006 0.00005 0.00000 0.00005 2.63564 R38 2.05311 -0.00012 -0.00016 0.00000 -0.00016 2.05295 R39 2.63733 0.00009 0.00009 0.00000 0.00009 2.63742 R40 2.05409 0.00001 0.00002 0.00000 0.00002 2.05410 R41 2.63744 0.00004 0.00005 0.00000 0.00005 2.63749 R42 2.05384 -0.00000 -0.00000 0.00000 -0.00000 2.05384 R43 2.63570 0.00000 0.00002 0.00000 0.00002 2.63572 R44 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0.00022 -3.13951 D135 -3.14083 -0.00002 -0.00030 0.00000 -0.00030 -3.14113 D136 0.00058 -0.00001 -0.00026 0.00000 -0.00026 0.00032 D137 0.00158 0.00002 0.00034 0.00000 0.00034 0.00192 D138 3.14155 0.00000 -0.00001 0.00000 -0.00001 3.14154 D139 -3.13984 0.00002 0.00030 0.00000 0.00030 -3.13954 D140 0.00013 -0.00000 -0.00006 0.00000 -0.00006 0.00008 D141 -0.00362 -0.00004 -0.00055 0.00000 -0.00055 -0.00416 D142 3.13191 0.00002 0.00060 0.00000 0.00060 3.13251 D143 3.13959 -0.00002 -0.00019 0.00000 -0.00019 3.13940 D144 -0.00807 0.00004 0.00095 0.00000 0.00095 -0.00711 D145 -3.13875 -0.00000 -0.00016 0.00000 -0.00016 -3.13890 D146 0.00746 -0.00002 -0.00059 0.00000 -0.00059 0.00687 D147 0.00256 -0.00001 -0.00000 0.00000 -0.00000 0.00255 D148 -3.13442 -0.00002 -0.00044 0.00000 -0.00044 -3.13486 D149 -3.13962 0.00001 0.00021 0.00000 0.00021 -3.13941 D150 0.00605 -0.00001 0.00010 0.00000 0.00010 0.00615 D151 0.00227 0.00001 0.00006 0.00000 0.00006 0.00232 D152 -3.13525 -0.00001 -0.00006 0.00000 -0.00006 -3.13531 D153 -0.00433 -0.00002 -0.00032 0.00000 -0.00032 -0.00465 D154 3.13849 0.00002 0.00029 0.00000 0.00029 3.13878 D155 3.13263 0.00000 0.00012 0.00000 0.00012 3.13274 D156 -0.00773 0.00003 0.00073 0.00000 0.00073 -0.00701 D157 0.00125 0.00003 0.00058 0.00000 0.00058 0.00183 D158 -3.14032 0.00003 0.00058 0.00000 0.00058 -3.13974 D159 -3.14158 0.00000 -0.00003 0.00000 -0.00003 3.14158 D160 0.00003 -0.00000 -0.00003 0.00000 -0.00003 0.00001 D161 0.00353 -0.00003 -0.00053 0.00000 -0.00053 0.00300 D162 3.14155 0.00000 0.00001 0.00000 0.00001 3.14156 D163 -3.13808 -0.00003 -0.00053 0.00000 -0.00053 -3.13861 D164 -0.00006 0.00000 0.00001 0.00000 0.00001 -0.00005 D165 -0.00534 0.00001 0.00021 0.00000 0.00021 -0.00512 D166 3.13216 0.00002 0.00033 0.00000 0.00033 3.13249 D167 3.13982 -0.00002 -0.00033 0.00000 -0.00033 3.13949 D168 -0.00587 -0.00001 -0.00021 0.00000 -0.00021 -0.00608 D169 -3.13628 -0.00007 -0.00125 0.00000 -0.00125 -3.13753 D170 0.00696 -0.00001 -0.00034 0.00000 -0.00034 0.00662 D171 0.00457 -0.00006 -0.00102 0.00000 -0.00102 0.00355 D172 -3.13538 0.00001 -0.00011 0.00000 -0.00011 -3.13548 D173 -3.14141 0.00005 0.00092 0.00000 0.00092 -3.14049 D174 0.00500 0.00002 0.00040 0.00000 0.00040 0.00540 D175 0.00093 0.00004 0.00069 0.00000 0.00069 0.00161 D176 -3.13586 0.00001 0.00017 0.00000 0.00017 -3.13568 D177 -0.00606 0.00004 0.00059 0.00000 0.00059 -0.00547 D178 3.13775 0.00004 0.00068 0.00000 0.00068 3.13844 D179 3.13388 -0.00003 -0.00033 0.00000 -0.00033 3.13355 D180 -0.00549 -0.00003 -0.00024 0.00000 -0.00024 -0.00573 D181 0.00197 0.00001 0.00020 0.00000 0.00020 0.00217 D182 -3.13875 -0.00001 -0.00022 0.00000 -0.00022 -3.13897 D183 3.14133 0.00000 0.00011 0.00000 0.00011 3.14144 D184 0.00061 -0.00002 -0.00031 0.00000 -0.00031 0.00029 D185 0.00348 -0.00003 -0.00053 0.00000 -0.00053 0.00295 D186 -3.14090 -0.00001 -0.00035 0.00000 -0.00035 -3.14125 D187 -3.13898 -0.00000 -0.00011 0.00000 -0.00011 -3.13909 D188 -0.00017 0.00001 0.00007 0.00000 0.00007 -0.00011 D189 -0.00496 0.00000 0.00008 0.00000 0.00008 -0.00488 D190 3.13181 0.00003 0.00059 0.00000 0.00059 3.13240 D191 3.13941 -0.00001 -0.00010 0.00000 -0.00010 3.13931 D192 -0.00701 0.00002 0.00042 0.00000 0.00042 -0.00659 Item Value Threshold Converged? Maximum Force 0.000291 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.018429 0.001800 NO RMS Displacement 0.004611 0.001200 NO Predicted change in Energy=-6.383165D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C42H30 Framework group C1[X(C42H30)] Deg. of freedom 210 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.891172 -1.095683 -0.000463 2 6 0 -1.394729 0.223887 -0.000577 3 6 0 -0.503929 1.320208 -0.000325 4 6 0 0.890849 1.096569 0.000702 5 6 0 1.394445 -0.223075 0.001046 6 6 0 0.503547 -1.319287 -0.000212 7 6 0 1.039007 -2.721162 -0.002457 8 6 0 1.721953 -3.226910 -1.118145 9 6 0 2.218016 -4.530455 -1.122295 10 6 0 2.044036 -5.351372 -0.007048 11 6 0 1.368170 -4.859169 1.110503 12 6 0 0.868577 -3.556965 1.110826 13 1 0 0.336354 -3.183392 1.981118 14 1 0 1.227026 -5.489965 1.984421 15 1 0 2.431974 -6.366616 -0.008894 16 1 0 2.742775 -4.903767 -1.997989 17 1 0 1.868109 -2.591040 -1.986694 18 6 0 2.875935 -0.461200 0.000756 19 6 0 3.657673 -0.124602 -1.113913 20 6 0 5.034318 -0.348749 -1.115645 21 6 0 5.655699 -0.908872 0.001590 22 6 0 4.889149 -1.245795 1.118234 23 6 0 3.511855 -1.026180 1.115752 24 1 0 2.920325 -1.298151 1.985307 25 1 0 5.362915 -1.682367 1.993736 26 1 0 6.728752 -1.081446 0.002013 27 1 0 5.621759 -0.082564 -1.990634 28 1 0 3.181895 0.319559 -1.983773 29 6 0 1.837612 2.260630 0.001726 30 6 0 2.643133 2.529391 1.117971 31 6 0 3.522457 3.611993 1.121145 32 6 0 3.616838 4.443041 0.003861 33 6 0 2.822753 4.184660 -1.114460 34 6 0 1.939382 3.105299 -1.113270 35 1 0 1.318954 2.914908 -1.984390 36 1 0 2.888233 4.825414 -1.990068 37 1 0 4.303537 5.285462 0.004721 38 1 0 4.136140 3.804140 1.997506 39 1 0 2.581701 1.881909 1.988144 40 6 0 -1.039329 2.722067 -0.001565 41 6 0 -1.723262 3.228218 -1.116550 42 6 0 -2.218852 4.531929 -1.120204 43 6 0 -2.043547 5.352779 -0.005125 44 6 0 -1.366710 4.860285 1.111723 45 6 0 -0.867552 3.557940 1.111532 46 1 0 -0.334422 3.184465 1.981257 47 1 0 -1.224488 5.490978 1.985535 48 1 0 -2.431165 6.368147 -0.006540 49 1 0 -2.744075 4.905490 -1.995511 50 1 0 -1.870099 2.592796 -1.985291 51 6 0 -2.876374 0.460979 -0.000723 52 6 0 -3.512709 1.024923 1.114547 53 6 0 -4.890257 1.243123 1.117524 54 6 0 -5.656744 0.905751 0.001018 55 6 0 -5.035006 0.346797 -1.116675 56 6 0 -3.658177 0.124097 -1.115369 57 1 0 -3.182259 -0.319152 -1.985587 58 1 0 -5.622451 0.080307 -1.991560 59 1 0 -6.730008 1.077050 0.001856 60 1 0 -5.364248 1.678992 1.993249 61 1 0 -2.921284 1.297598 1.983958 62 6 0 -1.837395 -2.260157 0.001815 63 6 0 -1.939915 -3.105018 -1.112910 64 6 0 -2.822876 -4.184740 -1.112997 65 6 0 -3.615756 -4.443175 0.006128 66 6 0 -3.520295 -3.612103 1.123330 67 6 0 -2.641223 -2.529331 1.119163 68 1 0 -2.578786 -1.881908 1.989316 69 1 0 -4.132917 -3.804431 2.000400 70 1 0 -4.302267 -5.285748 0.007803 71 1 0 -2.889033 -4.825618 -1.988462 72 1 0 -1.320506 -2.914462 -1.984708 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0971254 0.0970864 0.0531974 Standard basis: 6-31G(d) (6D, 7F) There are 690 symmetry adapted cartesian basis functions of A symmetry. There are 690 symmetry adapted basis functions of A symmetry. 690 basis functions, 1296 primitive gaussians, 690 cartesian basis functions 141 alpha electrons 141 beta electrons nuclear repulsion energy 4602.3211425089 Hartrees. NAtoms= 72 NActive= 72 NUniq= 72 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 690 RedAO= T EigKep= 1.37D-04 NBF= 690 NBsUse= 690 1.00D-06 EigRej= -1.00D+00 NBFU= 690 Initial guess from the checkpoint file: "/scratch/webmo-5066/610743/Gau-11051.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.998548 0.000012 0.000019 -0.053877 Ang= 6.18 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1618.55040199 A.U. after 8 cycles NFock= 8 Conv=0.41D-08 -V/T= 2.0099 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000106065 -0.000145231 -0.000169061 2 6 -0.000105554 0.000093649 0.000103988 3 6 0.000017947 0.000007934 0.000052999 4 6 -0.000052535 -0.000001159 0.000109504 5 6 0.000041610 0.000180118 -0.000136661 6 6 0.000023584 0.000025546 -0.000078198 7 6 -0.000030295 -0.000053840 -0.000035562 8 6 0.000017337 -0.000040524 0.000024532 9 6 -0.000034421 0.000048478 -0.000006283 10 6 -0.000008190 -0.000013215 -0.000041158 11 6 0.000045710 -0.000004816 0.000014331 12 6 -0.000062202 0.000004217 0.000044768 13 1 0.000060078 0.000055439 -0.000019764 14 1 -0.000001859 0.000000802 0.000016745 15 1 0.000001308 -0.000003136 -0.000000392 16 1 0.000002341 0.000003453 0.000018878 17 1 -0.000025805 -0.000024774 0.000012070 18 6 0.000072402 -0.000086506 0.000008627 19 6 -0.000043945 0.000038913 0.000047455 20 6 -0.000008546 -0.000021026 0.000039847 21 6 0.000018412 0.000023186 -0.000035470 22 6 0.000052116 -0.000017816 0.000016942 23 6 0.000019985 0.000011255 -0.000009904 24 1 -0.000002948 0.000002961 0.000014066 25 1 -0.000015775 0.000003971 -0.000008087 26 1 -0.000005376 0.000002121 -0.000005609 27 1 -0.000008836 0.000003579 -0.000000591 28 1 0.000007453 -0.000073469 -0.000055610 29 6 0.000179444 -0.000065856 0.000030638 30 6 -0.000010369 0.000001053 -0.000008219 31 6 0.000013689 -0.000025848 -0.000003993 32 6 0.000040366 0.000023703 0.000066661 33 6 -0.000046478 -0.000022016 0.000011620 34 6 -0.000005650 -0.000013248 -0.000097638 35 1 -0.000040054 -0.000022049 -0.000003163 36 1 -0.000009111 -0.000000112 0.000001909 37 1 0.000002193 0.000001736 -0.000011753 38 1 -0.000000813 -0.000004903 -0.000009455 39 1 -0.000049350 0.000083202 0.000015431 40 6 0.000031305 0.000047917 0.000105567 41 6 0.000008113 -0.000052924 -0.000023233 42 6 0.000045849 0.000043546 0.000000443 43 6 0.000003602 -0.000017096 0.000038275 44 6 -0.000064486 0.000013259 0.000009666 45 6 0.000054266 0.000000650 -0.000093935 46 1 -0.000057977 0.000041790 -0.000026842 47 1 0.000005450 -0.000005280 -0.000015571 48 1 0.000001728 -0.000001161 -0.000000797 49 1 -0.000010760 -0.000004207 -0.000016257 50 1 0.000001045 -0.000041298 -0.000025131 51 6 -0.000114540 -0.000001913 0.000098395 52 6 0.000009908 -0.000003628 0.000050298 53 6 -0.000036187 -0.000004762 -0.000028781 54 6 -0.000016416 0.000068660 0.000004781 55 6 -0.000038652 -0.000076081 0.000007766 56 6 0.000106020 -0.000016231 -0.000075701 57 1 -0.000001080 -0.000044589 0.000055851 58 1 0.000014468 0.000010084 -0.000003502 59 1 0.000011415 0.000009181 0.000005004 60 1 0.000020405 -0.000004052 0.000002638 61 1 0.000001619 -0.000008479 -0.000032918 62 6 -0.000181773 0.000017811 -0.000002689 63 6 -0.000041098 0.000026027 0.000095974 64 6 0.000060809 -0.000004090 -0.000001377 65 6 -0.000043356 -0.000023853 -0.000069707 66 6 -0.000029939 -0.000021846 -0.000013327 67 6 0.000011026 0.000014501 0.000047857 68 1 0.000051633 0.000076225 -0.000031060 69 1 0.000003527 -0.000000979 0.000008175 70 1 -0.000001721 0.000007727 0.000009390 71 1 0.000005307 -0.000002674 -0.000003893 72 1 0.000036562 -0.000018001 0.000010199 ------------------------------------------------------------------- Cartesian Forces: Max 0.000181773 RMS 0.000047662 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000167954 RMS 0.000035693 Search for a local minimum. Step number 67 out of a maximum of 406 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 19 20 21 22 23 24 25 26 27 29 30 31 32 33 28 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 DE= 2.00D-05 DEPred=-6.38D-06 R=-3.14D+00 Trust test=-3.14D+00 RLast= 1.45D-02 DXMaxT set to 5.10D-02 ITU= -1 1 1 -1 -1 1 -1 -1 1 -1 1 1 1 -1 -1 -1 -1 1 -1 1 ITU= -1 1 -1 -1 1 1 -1 -1 1 -1 1 -1 1 0 1 -1 1 -1 -1 1 ITU= 1 -1 -1 1 0 1 0 1 -1 1 -1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 0 1 0 Eigenvalues --- 0.00069 0.00520 0.00696 0.00803 0.01055 Eigenvalues --- 0.01135 0.01434 0.01684 0.01915 0.01946 Eigenvalues --- 0.02088 0.02373 0.02407 0.02457 0.02580 Eigenvalues --- 0.02607 0.02633 0.02670 0.02711 0.02728 Eigenvalues --- 0.02750 0.02751 0.02763 0.02778 0.02781 Eigenvalues --- 0.02786 0.02789 0.02801 0.02806 0.02811 Eigenvalues --- 0.02813 0.02820 0.02826 0.02828 0.02835 Eigenvalues --- 0.02836 0.02846 0.02847 0.02851 0.02857 Eigenvalues --- 0.02861 0.02864 0.02865 0.02865 0.02868 Eigenvalues --- 0.02869 0.02870 0.02871 0.02874 0.02876 Eigenvalues --- 0.02879 0.02880 0.02881 0.02885 0.02888 Eigenvalues --- 0.02890 0.02890 0.02907 0.02915 0.02926 Eigenvalues --- 0.02949 0.02971 0.03018 0.03096 0.03103 Eigenvalues --- 0.03193 0.03245 0.03699 0.04509 0.14236 Eigenvalues --- 0.14709 0.15280 0.15491 0.15644 0.15800 Eigenvalues --- 0.15873 0.15911 0.15947 0.15970 0.15977 Eigenvalues --- 0.15987 0.15994 0.15995 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16001 0.16002 Eigenvalues --- 0.16004 0.16007 0.16014 0.16017 0.16027 Eigenvalues --- 0.16113 0.16156 0.16266 0.16324 0.16903 Eigenvalues --- 0.19734 0.20074 0.20211 0.21615 0.21710 Eigenvalues --- 0.21863 0.21961 0.21986 0.21996 0.21997 Eigenvalues --- 0.22001 0.22010 0.22063 0.22197 0.22360 Eigenvalues --- 0.22543 0.22770 0.23279 0.23408 0.23474 Eigenvalues --- 0.23585 0.23949 0.24290 0.24772 0.24931 Eigenvalues --- 0.25238 0.25759 0.26162 0.27408 0.32981 Eigenvalues --- 0.33105 0.33154 0.33172 0.33191 0.33207 Eigenvalues --- 0.33215 0.33240 0.33249 0.33254 0.33263 Eigenvalues --- 0.33265 0.33270 0.33273 0.33277 0.33281 Eigenvalues --- 0.33283 0.33287 0.33295 0.33314 0.33326 Eigenvalues --- 0.33337 0.33349 0.33396 0.33477 0.33512 Eigenvalues --- 0.33622 0.33890 0.34325 0.35051 0.37079 Eigenvalues --- 0.38480 0.41975 0.43891 0.45072 0.46637 Eigenvalues --- 0.48542 0.49431 0.49713 0.49722 0.50029 Eigenvalues --- 0.50094 0.50187 0.50214 0.50374 0.50386 Eigenvalues --- 0.50695 0.50906 0.51798 0.52139 0.52478 Eigenvalues --- 0.52810 0.52875 0.53808 0.54248 0.54473 Eigenvalues --- 0.55090 0.55423 0.55436 0.55796 0.56040 Eigenvalues --- 0.56186 0.56311 0.56313 0.56375 0.56446 Eigenvalues --- 0.56528 0.56637 0.56669 0.56733 0.56770 Eigenvalues --- 0.56900 0.56985 0.57033 0.57089 0.57200 Eigenvalues --- 0.57334 0.57430 0.58989 0.60073 0.64816 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 67 66 65 64 63 62 61 60 59 58 RFO step: Lambda=-6.30304993D-06. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. RFO-DIIS uses 7 points instead of 10 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations Rare condition: small coef for last iteration: 0.753D-06 DidBck=T Rises=T En-DIIS coefs: 0.33166 0.00000 0.00000 0.00000 0.00000 En-DIIS coefs: 0.00000 0.66834 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00389882 RMS(Int)= 0.00000378 Iteration 2 RMS(Cart)= 0.00000645 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66902 0.00017 0.00035 0.00000 0.00035 2.66938 R2 2.66929 0.00011 -0.00004 0.00000 -0.00004 2.66926 R3 2.83543 0.00009 0.00017 0.00000 0.00017 2.83561 R4 2.66943 0.00005 0.00000 0.00000 0.00000 2.66943 R5 2.83552 0.00007 0.00011 0.00000 0.00011 2.83564 R6 2.66942 0.00004 -0.00005 0.00000 -0.00005 2.66937 R7 2.83576 -0.00004 -0.00009 0.00000 -0.00009 2.83567 R8 2.66918 0.00012 0.00016 0.00000 0.00016 2.66934 R9 2.83547 0.00006 0.00010 0.00000 0.00010 2.83558 R10 2.66939 0.00011 -0.00012 0.00000 -0.00012 2.66927 R11 2.83554 0.00008 0.00008 0.00000 0.00008 2.83563 R12 2.83583 -0.00002 -0.00014 0.00000 -0.00014 2.83570 R13 2.65031 -0.00007 -0.00014 0.00000 -0.00014 2.65017 R14 2.65034 -0.00008 -0.00009 0.00000 -0.00009 2.65025 R15 2.63569 -0.00000 -0.00002 0.00000 -0.00002 2.63568 R16 2.05283 -0.00003 -0.00006 0.00000 -0.00006 2.05277 R17 2.63747 0.00003 0.00002 0.00000 0.00002 2.63749 R18 2.05414 -0.00001 -0.00003 0.00000 -0.00003 2.05410 R19 2.63749 0.00003 0.00002 0.00000 0.00002 2.63751 R20 2.05383 0.00000 -0.00002 0.00000 -0.00002 2.05381 R21 2.63570 -0.00001 0.00003 0.00000 0.00003 2.63573 R22 2.05412 -0.00001 -0.00001 0.00000 -0.00001 2.05411 R23 2.05296 -0.00007 -0.00015 0.00000 -0.00015 2.05281 R24 2.65027 -0.00006 -0.00017 0.00000 -0.00017 2.65010 R25 2.65021 0.00001 -0.00016 0.00000 -0.00016 2.65005 R26 2.63574 -0.00002 -0.00006 0.00000 -0.00006 2.63569 R27 2.05303 -0.00009 -0.00020 0.00000 -0.00020 2.05283 R28 2.63755 -0.00001 0.00001 0.00000 0.00001 2.63756 R29 2.05411 -0.00000 -0.00000 0.00000 -0.00000 2.05411 R30 2.63751 0.00001 0.00008 0.00000 0.00008 2.63759 R31 2.05383 -0.00000 -0.00002 0.00000 -0.00002 2.05381 R32 2.63559 0.00004 0.00010 0.00000 0.00010 2.63570 R33 2.05412 -0.00000 -0.00002 0.00000 -0.00002 2.05410 R34 2.05277 0.00000 0.00003 0.00000 0.00003 2.05280 R35 2.65040 -0.00010 -0.00015 0.00000 -0.00015 2.65026 R36 2.65036 -0.00011 -0.00019 0.00000 -0.00019 2.65017 R37 2.63564 0.00003 0.00003 0.00000 0.00003 2.63567 R38 2.05295 -0.00006 -0.00016 0.00000 -0.00016 2.05279 R39 2.63742 0.00005 0.00006 0.00000 0.00006 2.63748 R40 2.05410 0.00000 -0.00000 0.00000 -0.00000 2.05410 R41 2.63749 0.00003 0.00002 0.00000 0.00002 2.63751 R42 2.05384 -0.00000 -0.00002 0.00000 -0.00002 2.05382 R43 2.63572 -0.00001 -0.00002 0.00000 -0.00002 2.63571 R44 2.05411 -0.00000 -0.00001 0.00000 -0.00001 2.05410 R45 2.05279 0.00000 -0.00001 0.00000 -0.00001 2.05279 R46 2.65043 -0.00011 -0.00018 0.00000 -0.00018 2.65025 R47 2.65046 -0.00013 -0.00013 0.00000 -0.00013 2.65033 R48 2.63567 0.00001 0.00001 0.00000 0.00001 2.63567 R49 2.05280 -0.00002 -0.00004 0.00000 -0.00004 2.05275 R50 2.63746 0.00004 0.00003 0.00000 0.00003 2.63748 R51 2.05413 -0.00001 -0.00003 0.00000 -0.00003 2.05410 R52 2.63751 0.00002 -0.00001 0.00000 -0.00001 2.63751 R53 2.05383 -0.00000 -0.00002 0.00000 -0.00002 2.05381 R54 2.63565 0.00001 0.00006 0.00000 0.00006 2.63571 R55 2.05411 -0.00000 -0.00001 0.00000 -0.00001 2.05411 R56 2.05289 -0.00004 -0.00007 0.00000 -0.00007 2.05282 R57 2.65019 0.00000 -0.00008 0.00000 -0.00008 2.65011 R58 2.65043 -0.00011 -0.00029 0.00000 -0.00029 2.65014 R59 2.63565 0.00002 0.00003 0.00000 0.00003 2.63568 R60 2.05278 0.00000 -0.00001 0.00000 -0.00001 2.05277 R61 2.63744 0.00003 0.00013 0.00000 0.00013 2.63758 R62 2.05411 -0.00000 -0.00001 0.00000 -0.00001 2.05410 R63 2.63766 -0.00004 -0.00009 0.00000 -0.00009 2.63757 R64 2.05384 -0.00001 -0.00003 0.00000 -0.00003 2.05382 R65 2.63565 0.00001 0.00004 0.00000 0.00004 2.63569 R66 2.05410 0.00000 0.00001 0.00000 0.00001 2.05411 R67 2.05298 -0.00007 -0.00018 0.00000 -0.00018 2.05280 R68 2.65028 -0.00008 -0.00014 0.00000 -0.00014 2.65013 R69 2.65038 -0.00009 -0.00013 0.00000 -0.00013 2.65024 R70 2.63576 -0.00001 -0.00004 0.00000 -0.00004 2.63572 R71 2.05278 0.00001 -0.00001 0.00000 -0.00001 2.05277 R72 2.63743 0.00005 0.00008 0.00000 0.00008 2.63751 R73 2.05411 -0.00000 -0.00001 0.00000 -0.00001 2.05410 R74 2.63746 0.00004 0.00002 0.00000 0.00002 2.63748 R75 2.05384 -0.00000 -0.00002 0.00000 -0.00002 2.05382 R76 2.63560 0.00005 0.00007 0.00000 0.00007 2.63566 R77 2.05411 -0.00000 -0.00001 0.00000 -0.00001 2.05410 R78 2.05296 -0.00006 -0.00016 0.00000 -0.00016 2.05280 A1 2.09432 0.00004 0.00007 0.00000 0.00007 2.09439 A2 2.09468 -0.00009 -0.00009 0.00000 -0.00009 2.09459 A3 2.09419 0.00005 0.00002 0.00000 0.00002 2.09420 A4 2.09470 -0.00007 -0.00023 0.00000 -0.00023 2.09447 A5 2.09402 0.00005 0.00036 0.00000 0.00036 2.09438 A6 2.09446 0.00002 -0.00013 0.00000 -0.00013 2.09434 A7 2.09415 0.00004 0.00013 0.00000 0.00013 2.09428 A8 2.09443 0.00002 0.00004 0.00000 0.00004 2.09447 A9 2.09461 -0.00006 -0.00017 0.00000 -0.00017 2.09444 A10 2.09434 0.00005 0.00003 0.00000 0.00003 2.09437 A11 2.09462 -0.00005 -0.00013 0.00000 -0.00013 2.09449 A12 2.09422 -0.00000 0.00010 0.00000 0.00010 2.09432 A13 2.09459 -0.00006 -0.00008 0.00000 -0.00008 2.09452 A14 2.09473 -0.00008 -0.00018 0.00000 -0.00018 2.09454 A15 2.09387 0.00014 0.00026 0.00000 0.00026 2.09413 A16 2.09427 -0.00001 0.00007 0.00000 0.00007 2.09434 A17 2.09462 -0.00006 -0.00002 0.00000 -0.00002 2.09460 A18 2.09429 0.00007 -0.00005 0.00000 -0.00005 2.09424 A19 2.10809 -0.00002 -0.00001 0.00000 -0.00001 2.10808 A20 2.10850 -0.00000 0.00001 0.00000 0.00001 2.10850 A21 2.06660 0.00002 0.00000 0.00000 0.00000 2.06660 A22 2.10899 0.00002 0.00005 0.00000 0.00005 2.10905 A23 2.08343 -0.00003 -0.00017 0.00000 -0.00017 2.08326 A24 2.09075 0.00001 0.00012 0.00000 0.00012 2.09087 A25 2.09787 -0.00002 0.00001 0.00000 0.00001 2.09788 A26 2.08871 -0.00001 -0.00008 0.00000 -0.00008 2.08863 A27 2.09660 0.00003 0.00007 0.00000 0.00007 2.09667 A28 2.08605 -0.00003 -0.00010 0.00000 -0.00010 2.08596 A29 2.09854 0.00002 0.00008 0.00000 0.00008 2.09861 A30 2.09860 0.00001 0.00002 0.00000 0.00002 2.09862 A31 2.09774 0.00001 0.00005 0.00000 0.00005 2.09779 A32 2.09668 0.00001 0.00003 0.00000 0.00003 2.09672 A33 2.08876 -0.00002 -0.00008 0.00000 -0.00008 2.08867 A34 2.10910 -0.00000 -0.00002 0.00000 -0.00002 2.10909 A35 2.08346 -0.00003 -0.00014 0.00000 -0.00014 2.08332 A36 2.09061 0.00003 0.00016 0.00000 0.00016 2.09077 A37 2.10878 -0.00009 -0.00064 0.00000 -0.00064 2.10814 A38 2.10770 0.00011 0.00049 0.00000 0.00049 2.10819 A39 2.06671 -0.00002 0.00015 0.00000 0.00015 2.06686 A40 2.10898 0.00003 0.00003 0.00000 0.00003 2.10901 A41 2.08333 -0.00001 -0.00025 0.00000 -0.00025 2.08308 A42 2.09087 -0.00001 0.00021 0.00000 0.00021 2.09109 A43 2.09776 0.00002 -0.00004 0.00000 -0.00004 2.09772 A44 2.08869 -0.00002 -0.00003 0.00000 -0.00003 2.08866 A45 2.09673 -0.00000 0.00007 0.00000 0.00007 2.09680 A46 2.08608 -0.00003 -0.00004 0.00000 -0.00004 2.08604 A47 2.09854 0.00001 0.00002 0.00000 0.00002 2.09856 A48 2.09857 0.00001 0.00002 0.00000 0.00002 2.09859 A49 2.09778 -0.00000 0.00004 0.00000 0.00004 2.09782 A50 2.09667 0.00001 0.00006 0.00000 0.00006 2.09673 A51 2.08873 -0.00001 -0.00011 0.00000 -0.00011 2.08863 A52 2.10905 0.00001 -0.00014 0.00000 -0.00014 2.10891 A53 2.08331 -0.00001 -0.00012 0.00000 -0.00012 2.08319 A54 2.09082 0.00001 0.00026 0.00000 0.00026 2.09108 A55 2.10784 0.00006 0.00016 0.00000 0.00016 2.10800 A56 2.10886 -0.00010 -0.00030 0.00000 -0.00030 2.10855 A57 2.06649 0.00005 0.00014 0.00000 0.00014 2.06663 A58 2.10906 0.00001 0.00001 0.00000 0.00001 2.10907 A59 2.08381 -0.00008 -0.00042 0.00000 -0.00042 2.08339 A60 2.09031 0.00007 0.00041 0.00000 0.00041 2.09072 A61 2.09787 -0.00003 -0.00007 0.00000 -0.00007 2.09780 A62 2.08862 0.00001 0.00000 0.00000 0.00000 2.08862 A63 2.09669 0.00002 0.00007 0.00000 0.00007 2.09676 A64 2.08603 -0.00004 -0.00005 0.00000 -0.00005 2.08598 A65 2.09859 0.00002 0.00002 0.00000 0.00002 2.09861 A66 2.09857 0.00002 0.00003 0.00000 0.00003 2.09860 A67 2.09777 0.00001 0.00009 0.00000 0.00009 2.09786 A68 2.09676 0.00000 0.00001 0.00000 0.00001 2.09677 A69 2.08865 -0.00001 -0.00010 0.00000 -0.00010 2.08855 A70 2.10912 -0.00000 -0.00011 0.00000 -0.00011 2.10901 A71 2.08349 -0.00004 -0.00016 0.00000 -0.00016 2.08333 A72 2.09057 0.00004 0.00027 0.00000 0.00027 2.09084 A73 2.10804 0.00001 0.00026 0.00000 0.00026 2.10830 A74 2.10876 -0.00007 -0.00036 0.00000 -0.00036 2.10840 A75 2.06639 0.00006 0.00010 0.00000 0.00010 2.06649 A76 2.10910 0.00001 0.00000 0.00000 0.00000 2.10911 A77 2.08355 -0.00005 -0.00022 0.00000 -0.00022 2.08333 A78 2.09052 0.00004 0.00022 0.00000 0.00022 2.09074 A79 2.09790 -0.00003 -0.00001 0.00000 -0.00001 2.09788 A80 2.08867 -0.00000 -0.00004 0.00000 -0.00004 2.08863 A81 2.09662 0.00003 0.00005 0.00000 0.00005 2.09667 A82 2.08599 -0.00003 -0.00006 0.00000 -0.00006 2.08593 A83 2.09858 0.00002 0.00004 0.00000 0.00004 2.09862 A84 2.09862 0.00001 0.00002 0.00000 0.00002 2.09864 A85 2.09779 0.00000 0.00004 0.00000 0.00004 2.09783 A86 2.09668 0.00001 0.00002 0.00000 0.00002 2.09670 A87 2.08871 -0.00002 -0.00007 0.00000 -0.00007 2.08865 A88 2.10920 -0.00002 -0.00008 0.00000 -0.00008 2.10912 A89 2.08356 -0.00004 -0.00019 0.00000 -0.00019 2.08337 A90 2.09041 0.00006 0.00028 0.00000 0.00028 2.09069 A91 2.10773 0.00010 0.00038 0.00000 0.00038 2.10811 A92 2.10893 -0.00012 -0.00064 0.00000 -0.00064 2.10829 A93 2.06652 0.00002 0.00026 0.00000 0.00026 2.06678 A94 2.10919 -0.00002 -0.00022 0.00000 -0.00022 2.10897 A95 2.08332 -0.00001 -0.00015 0.00000 -0.00015 2.08318 A96 2.09066 0.00003 0.00037 0.00000 0.00037 2.09103 A97 2.09775 0.00000 0.00006 0.00000 0.00006 2.09781 A98 2.08879 -0.00002 -0.00017 0.00000 -0.00017 2.08863 A99 2.09664 0.00002 0.00010 0.00000 0.00010 2.09675 A100 2.08606 -0.00003 -0.00004 0.00000 -0.00004 2.08602 A101 2.09857 0.00002 0.00003 0.00000 0.00003 2.09859 A102 2.09856 0.00001 0.00001 0.00000 0.00001 2.09857 A103 2.09777 0.00002 -0.00001 0.00000 -0.00001 2.09776 A104 2.09666 0.00001 0.00014 0.00000 0.00014 2.09680 A105 2.08876 -0.00002 -0.00013 0.00000 -0.00013 2.08862 A106 2.10907 0.00001 -0.00006 0.00000 -0.00006 2.10901 A107 2.08335 -0.00002 -0.00021 0.00000 -0.00021 2.08314 A108 2.09076 0.00001 0.00027 0.00000 0.00027 2.09103 A109 2.10879 -0.00006 -0.00013 0.00000 -0.00013 2.10866 A110 2.10783 0.00003 0.00004 0.00000 0.00004 2.10787 A111 2.06657 0.00003 0.00010 0.00000 0.00010 2.06666 A112 2.10908 0.00001 -0.00009 0.00000 -0.00009 2.10899 A113 2.08350 -0.00004 -0.00014 0.00000 -0.00014 2.08336 A114 2.09060 0.00004 0.00022 0.00000 0.00023 2.09083 A115 2.09778 0.00001 0.00009 0.00000 0.00009 2.09786 A116 2.08862 -0.00001 -0.00007 0.00000 -0.00007 2.08855 A117 2.09679 -0.00000 -0.00001 0.00000 -0.00001 2.09677 A118 2.08604 -0.00004 -0.00006 0.00000 -0.00006 2.08598 A119 2.09859 0.00002 0.00001 0.00000 0.00001 2.09860 A120 2.09855 0.00002 0.00005 0.00000 0.00005 2.09861 A121 2.09787 -0.00002 -0.00007 0.00000 -0.00007 2.09780 A122 2.09668 0.00002 0.00009 0.00000 0.00009 2.09677 A123 2.08864 0.00000 -0.00002 0.00000 -0.00002 2.08862 A124 2.10903 0.00001 0.00003 0.00000 0.00003 2.10906 A125 2.08380 -0.00008 -0.00041 0.00000 -0.00041 2.08339 A126 2.09035 0.00007 0.00038 0.00000 0.00038 2.09073 D1 -0.00009 -0.00001 -0.00019 0.00000 -0.00019 -0.00028 D2 -3.14150 -0.00001 -0.00049 0.00000 -0.00049 3.14119 D3 3.13963 0.00003 0.00101 0.00000 0.00101 3.14065 D4 -0.00177 0.00003 0.00070 0.00000 0.00070 -0.00107 D5 0.00092 0.00000 -0.00052 0.00000 -0.00052 0.00040 D6 -3.13977 -0.00000 -0.00108 0.00000 -0.00108 -3.14085 D7 -3.13881 -0.00003 -0.00172 0.00000 -0.00172 -3.14053 D8 0.00369 -0.00004 -0.00227 0.00000 -0.00227 0.00141 D9 1.95741 -0.00001 -0.00123 0.00000 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1.95789 D28 -1.17973 -0.00004 -0.00375 0.00000 -0.00376 -1.18349 D29 0.00047 -0.00002 -0.00087 0.00000 -0.00087 -0.00040 D30 3.14053 0.00002 -0.00053 0.00000 -0.00053 3.14000 D31 -3.14135 -0.00002 0.00003 0.00000 0.00003 -3.14132 D32 -0.00129 0.00002 0.00038 0.00000 0.00038 -0.00092 D33 1.95871 -0.00001 -0.00092 0.00000 -0.00092 1.95779 D34 -1.18382 0.00001 -0.00018 0.00000 -0.00018 -1.18399 D35 -1.18265 -0.00002 -0.00182 0.00000 -0.00182 -1.18448 D36 1.95801 0.00000 -0.00108 0.00000 -0.00108 1.95693 D37 -0.00110 0.00001 0.00105 0.00000 0.00105 -0.00005 D38 3.13958 0.00002 0.00161 0.00000 0.00161 3.14119 D39 -3.14117 -0.00002 0.00070 0.00000 0.00070 -3.14046 D40 -0.00048 -0.00002 0.00126 0.00000 0.00126 0.00078 D41 -1.18174 -0.00004 -0.00215 0.00000 -0.00215 -1.18389 D42 1.96005 -0.00004 -0.00226 0.00000 -0.00226 1.95779 D43 1.95832 -0.00000 -0.00180 0.00000 -0.00180 1.95652 D44 -1.18307 -0.00000 -0.00191 0.00000 -0.00191 -1.18498 D45 1.95924 -0.00004 -0.00350 0.00000 -0.00350 1.95574 D46 -1.18234 -0.00004 -0.00376 0.00000 -0.00376 -1.18611 D47 -1.18145 -0.00005 -0.00405 0.00000 -0.00405 -1.18550 D48 1.96015 -0.00004 -0.00432 0.00000 -0.00432 1.95584 D49 -3.13961 0.00002 -0.00006 0.00000 -0.00006 -3.13967 D50 0.00642 -0.00000 -0.00050 0.00000 -0.00050 0.00592 D51 0.00197 0.00001 0.00020 0.00000 0.00020 0.00218 D52 -3.13519 -0.00001 -0.00024 0.00000 -0.00024 -3.13542 D53 -3.13944 0.00000 0.00057 0.00000 0.00057 -3.13887 D54 0.00681 -0.00002 -0.00024 0.00000 -0.00024 0.00657 D55 0.00216 0.00001 0.00031 0.00000 0.00031 0.00247 D56 -3.13477 -0.00001 -0.00050 0.00000 -0.00050 -3.13527 D57 -0.00414 -0.00002 -0.00032 0.00000 -0.00032 -0.00446 D58 3.13947 -0.00001 -0.00030 0.00000 -0.00030 3.13918 D59 3.13300 -0.00000 0.00012 0.00000 0.00012 3.13312 D60 -0.00657 0.00001 0.00015 0.00000 0.00015 -0.00643 D61 0.00214 0.00001 -0.00008 0.00000 -0.00008 0.00206 D62 -3.13957 0.00001 0.00010 0.00000 0.00010 -3.13947 D63 -3.14148 -0.00000 -0.00010 0.00000 -0.00010 -3.14158 D64 -0.00001 0.00000 0.00007 0.00000 0.00007 0.00007 D65 0.00196 0.00001 0.00059 0.00000 0.00059 0.00255 D66 3.14155 0.00000 0.00018 0.00000 0.00018 -3.14146 D67 -3.13951 0.00001 0.00041 0.00000 0.00041 -3.13910 D68 0.00007 -0.00000 0.00001 0.00000 0.00001 0.00007 D69 -0.00415 -0.00002 -0.00071 0.00000 -0.00071 -0.00486 D70 3.13276 0.00000 0.00010 0.00000 0.00010 3.13287 D71 3.13945 -0.00001 -0.00031 0.00000 -0.00031 3.13914 D72 -0.00683 0.00001 0.00051 0.00000 0.00051 -0.00632 D73 -3.13894 -0.00000 -0.00018 0.00000 -0.00018 -3.13912 D74 0.00663 -0.00001 0.00009 0.00000 0.00009 0.00672 D75 0.00246 0.00000 -0.00007 0.00000 -0.00007 0.00239 D76 -3.13516 -0.00001 0.00020 0.00000 0.00020 -3.13496 D77 -3.13938 0.00000 0.00014 0.00000 0.00014 -3.13924 D78 0.00602 -0.00000 0.00007 0.00000 0.00007 0.00610 D79 0.00241 -0.00000 0.00003 0.00000 0.00003 0.00244 D80 -3.13538 -0.00001 -0.00004 0.00000 -0.00004 -3.13541 D81 -0.00510 0.00000 0.00022 0.00000 0.00022 -0.00488 D82 3.13935 -0.00001 0.00005 0.00000 0.00005 3.13940 D83 3.13250 0.00002 -0.00005 0.00000 -0.00005 3.13245 D84 -0.00623 0.00000 -0.00023 0.00000 -0.00023 -0.00646 D85 0.00282 -0.00001 -0.00032 0.00000 -0.00032 0.00250 D86 -3.13880 -0.00001 -0.00036 0.00000 -0.00036 -3.13915 D87 3.14154 0.00000 -0.00015 0.00000 -0.00015 3.14139 D88 -0.00008 0.00000 -0.00018 0.00000 -0.00018 -0.00026 D89 0.00201 0.00001 0.00028 0.00000 0.00028 0.00230 D90 -3.14136 -0.00000 -0.00017 0.00000 -0.00017 -3.14153 D91 -3.13955 0.00001 0.00031 0.00000 0.00031 -3.13924 D92 0.00026 -0.00000 -0.00014 0.00000 -0.00014 0.00012 D93 -0.00467 -0.00000 -0.00014 0.00000 -0.00014 -0.00480 D94 3.13310 -0.00000 -0.00007 0.00000 -0.00007 3.13303 D95 3.13869 0.00001 0.00032 0.00000 0.00032 3.13901 D96 -0.00672 0.00001 0.00038 0.00000 0.00038 -0.00634 D97 -3.14018 0.00003 0.00075 0.00000 0.00075 -3.13943 D98 0.00550 0.00001 0.00009 0.00000 0.00009 0.00559 D99 0.00233 0.00000 0.00002 0.00000 0.00002 0.00235 D100 -3.13518 -0.00001 -0.00063 0.00000 -0.00063 -3.13581 D101 -3.13762 -0.00004 -0.00109 0.00000 -0.00109 -3.13871 D102 0.00664 -0.00001 -0.00059 0.00000 -0.00059 0.00605 D103 0.00306 -0.00002 -0.00036 0.00000 -0.00036 0.00270 D104 -3.13586 0.00001 0.00014 0.00000 0.00014 -3.13573 D105 -0.00527 0.00001 0.00029 0.00000 0.00029 -0.00498 D106 3.13897 0.00000 0.00013 0.00000 0.00013 3.13910 D107 3.13222 0.00002 0.00094 0.00000 0.00094 3.13316 D108 -0.00672 0.00001 0.00078 0.00000 0.00078 -0.00594 D109 0.00280 -0.00001 -0.00026 0.00000 -0.00026 0.00254 D110 -3.13907 -0.00000 -0.00011 0.00000 -0.00011 -3.13918 D111 -3.14146 -0.00000 -0.00010 0.00000 -0.00010 -3.14156 D112 -0.00014 0.00000 0.00005 0.00000 0.00005 -0.00009 D113 0.00255 -0.00000 -0.00008 0.00000 -0.00008 0.00246 D114 -3.14152 -0.00000 -0.00005 0.00000 -0.00005 -3.14157 D115 -3.13877 -0.00001 -0.00023 0.00000 -0.00023 -3.13901 D116 0.00035 -0.00001 -0.00020 0.00000 -0.00020 0.00014 D117 -0.00552 0.00002 0.00040 0.00000 0.00040 -0.00512 D118 3.13339 -0.00001 -0.00010 0.00000 -0.00010 3.13329 D119 3.13853 0.00002 0.00037 0.00000 0.00037 3.13890 D120 -0.00574 -0.00002 -0.00013 0.00000 -0.00013 -0.00588 D121 -3.13912 0.00001 -0.00021 0.00000 -0.00021 -3.13934 D122 0.00625 -0.00000 -0.00040 0.00000 -0.00040 0.00585 D123 0.00198 0.00001 0.00007 0.00000 0.00007 0.00205 D124 -3.13583 0.00001 -0.00012 0.00000 -0.00012 -3.13595 D125 -3.13989 0.00002 0.00063 0.00000 0.00063 -3.13927 D126 0.00660 -0.00002 -0.00040 0.00000 -0.00040 0.00620 D127 0.00219 0.00001 0.00034 0.00000 0.00034 0.00254 D128 -3.13450 -0.00002 -0.00068 0.00000 -0.00068 -3.13518 D129 -0.00420 -0.00002 -0.00020 0.00000 -0.00020 -0.00440 D130 3.13914 -0.00000 -0.00003 0.00000 -0.00003 3.13911 D131 3.13359 -0.00002 -0.00001 0.00000 -0.00001 3.13358 D132 -0.00625 0.00000 0.00016 0.00000 0.00016 -0.00609 D133 0.00222 0.00001 -0.00008 0.00000 -0.00008 0.00214 D134 -3.13951 0.00001 0.00006 0.00000 0.00006 -3.13945 D135 -3.14113 -0.00001 -0.00025 0.00000 -0.00025 -3.14139 D136 0.00032 -0.00001 -0.00011 0.00000 -0.00011 0.00021 D137 0.00192 0.00001 0.00049 0.00000 0.00049 0.00241 D138 3.14154 0.00000 0.00015 0.00000 0.00015 -3.14149 D139 -3.13954 0.00001 0.00035 0.00000 0.00035 -3.13919 D140 0.00008 -0.00000 0.00001 0.00000 0.00001 0.00009 D141 -0.00416 -0.00002 -0.00063 0.00000 -0.00063 -0.00479 D142 3.13251 0.00001 0.00040 0.00000 0.00040 3.13291 D143 3.13940 -0.00001 -0.00029 0.00000 -0.00029 3.13911 D144 -0.00711 0.00002 0.00074 0.00000 0.00074 -0.00638 D145 -3.13890 -0.00000 -0.00018 0.00000 -0.00018 -3.13908 D146 0.00687 -0.00001 -0.00060 0.00000 -0.00060 0.00627 D147 0.00255 -0.00000 -0.00014 0.00000 -0.00014 0.00242 D148 -3.13486 -0.00001 -0.00056 0.00000 -0.00056 -3.13542 D149 -3.13941 0.00000 0.00023 0.00000 0.00023 -3.13918 D150 0.00615 -0.00001 0.00036 0.00000 0.00036 0.00651 D151 0.00232 0.00000 0.00019 0.00000 0.00019 0.00251 D152 -3.13531 -0.00001 0.00031 0.00000 0.00031 -3.13499 D153 -0.00465 -0.00001 -0.00022 0.00000 -0.00022 -0.00487 D154 3.13878 0.00001 0.00018 0.00000 0.00018 3.13896 D155 3.13274 0.00000 0.00020 0.00000 0.00020 3.13295 D156 -0.00701 0.00002 0.00060 0.00000 0.00060 -0.00641 D157 0.00183 0.00002 0.00052 0.00000 0.00052 0.00236 D158 -3.13974 0.00001 0.00054 0.00000 0.00054 -3.13920 D159 3.14158 0.00000 0.00012 0.00000 0.00012 -3.14148 D160 0.00001 0.00000 0.00014 0.00000 0.00014 0.00015 D161 0.00300 -0.00002 -0.00047 0.00000 -0.00047 0.00253 D162 3.14156 0.00000 -0.00012 0.00000 -0.00012 3.14144 D163 -3.13861 -0.00001 -0.00049 0.00000 -0.00049 -3.13910 D164 -0.00005 0.00000 -0.00014 0.00000 -0.00014 -0.00019 D165 -0.00512 0.00001 0.00012 0.00000 0.00012 -0.00500 D166 3.13249 0.00002 -0.00001 0.00000 -0.00001 3.13248 D167 3.13949 -0.00001 -0.00023 0.00000 -0.00023 3.13926 D168 -0.00608 -0.00000 -0.00036 0.00000 -0.00036 -0.00644 D169 -3.13753 -0.00005 -0.00135 0.00000 -0.00135 -3.13888 D170 0.00662 -0.00001 -0.00065 0.00000 -0.00065 0.00598 D171 0.00355 -0.00003 -0.00068 0.00000 -0.00068 0.00286 D172 -3.13548 0.00000 0.00002 0.00000 0.00002 -3.13546 D173 -3.14049 0.00004 0.00113 0.00000 0.00113 -3.13936 D174 0.00540 0.00002 0.00042 0.00000 0.00042 0.00582 D175 0.00161 0.00002 0.00047 0.00000 0.00047 0.00208 D176 -3.13568 0.00000 -0.00024 0.00000 -0.00024 -3.13592 D177 -0.00547 0.00002 0.00038 0.00000 0.00038 -0.00508 D178 3.13844 0.00002 0.00049 0.00000 0.00049 3.13892 D179 3.13355 -0.00002 -0.00032 0.00000 -0.00032 3.13323 D180 -0.00573 -0.00002 -0.00022 0.00000 -0.00022 -0.00595 D181 0.00217 0.00001 0.00014 0.00000 0.00014 0.00231 D182 -3.13897 -0.00001 -0.00012 0.00000 -0.00012 -3.13910 D183 3.14144 0.00000 0.00004 0.00000 0.00004 3.14147 D184 0.00029 -0.00001 -0.00022 0.00000 -0.00022 0.00007 D185 0.00295 -0.00001 -0.00035 0.00000 -0.00035 0.00260 D186 -3.14125 -0.00001 -0.00017 0.00000 -0.00017 -3.14142 D187 -3.13909 -0.00000 -0.00009 0.00000 -0.00009 -3.13918 D188 -0.00011 0.00001 0.00009 0.00000 0.00009 -0.00002 D189 -0.00488 -0.00000 0.00004 0.00000 0.00004 -0.00483 D190 3.13240 0.00002 0.00075 0.00000 0.00075 3.13316 D191 3.13931 -0.00001 -0.00013 0.00000 -0.00013 3.13918 D192 -0.00659 0.00001 0.00058 0.00000 0.00058 -0.00601 Item Value Threshold Converged? Maximum Force 0.000168 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.017757 0.001800 NO RMS Displacement 0.003899 0.001200 NO Predicted change in Energy=-1.895453D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C42H30 Framework group C1[X(C42H30)] Deg. of freedom 210 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.007482 -1.412595 0.000248 2 6 0 -1.219678 -0.712994 0.000085 3 6 0 -1.227498 0.699587 0.000494 4 6 0 -0.008021 1.412490 0.001283 5 6 0 1.219079 0.712827 0.001027 6 6 0 1.226875 -0.699668 0.000476 7 6 0 2.530654 -1.442578 -0.000317 8 6 0 3.378022 -1.404075 -1.117115 9 6 0 4.589028 -2.095998 -1.119967 10 6 0 4.977526 -2.835819 -0.002063 11 6 0 4.144372 -2.879871 1.116831 12 6 0 2.931190 -2.191709 1.115591 13 1 0 2.284020 -2.237116 1.986888 14 1 0 4.437112 -3.452833 1.992935 15 1 0 5.921952 -3.373645 -0.002802 16 1 0 5.230188 -2.054811 -1.996752 17 1 0 3.085749 -0.823884 -1.987722 18 6 0 2.514634 1.469915 -0.000199 19 6 0 2.904386 2.223848 -1.116588 20 6 0 4.109740 2.925577 -1.119973 21 6 0 4.945512 2.890417 -0.002685 22 6 0 4.567537 2.145904 1.115778 23 6 0 3.364454 1.440268 1.114923 24 1 0 3.080224 0.856406 1.985759 25 1 0 5.210800 2.111613 1.991317 26 1 0 5.883868 3.438769 -0.003620 27 1 0 4.394148 3.502313 -1.996345 28 1 0 2.254599 2.262410 -1.986276 29 6 0 -0.016010 2.912991 0.001519 30 6 0 0.434286 3.632912 1.117687 31 6 0 0.425030 5.027614 1.120269 32 6 0 -0.029949 5.728639 0.002452 33 6 0 -0.478043 5.023816 -1.115780 34 6 0 -0.473573 3.629069 -1.114105 35 1 0 -0.831026 3.087081 -1.985024 36 1 0 -0.834511 5.559606 -1.991787 37 1 0 -0.035384 6.815460 0.002801 38 1 0 0.776216 5.566387 1.996584 39 1 0 0.797153 3.094013 1.988283 40 6 0 -2.531108 1.442768 -0.000174 41 6 0 -3.379489 1.403442 -1.116228 42 6 0 -4.590124 2.096011 -1.118912 43 6 0 -4.977283 2.837424 -0.001601 44 6 0 -4.143095 2.882464 1.116478 45 6 0 -2.930324 2.193602 1.115112 46 1 0 -2.282443 2.239823 1.985842 47 1 0 -4.434760 3.456690 1.992112 48 1 0 -5.921432 3.375739 -0.002194 49 1 0 -5.231996 2.054177 -1.995146 50 1 0 -3.088186 0.822409 -1.986588 51 6 0 -2.515069 -1.470375 -0.000681 52 6 0 -3.364691 -1.440442 1.114626 53 6 0 -4.567557 -2.146425 1.116163 54 6 0 -4.945621 -2.891570 -0.001841 55 6 0 -4.110095 -2.927042 -1.119309 56 6 0 -2.904891 -2.225052 -1.116572 57 1 0 -2.255389 -2.263900 -1.986443 58 1 0 -4.394582 -3.504231 -1.995356 59 1 0 -5.883832 -3.440171 -0.002278 60 1 0 -5.210582 -2.111895 1.991867 61 1 0 -3.080467 -0.856048 1.985084 62 6 0 0.015965 -2.913110 0.001044 63 6 0 0.472568 -3.629576 -1.114702 64 6 0 0.477620 -5.024327 -1.115617 65 6 0 0.031040 -5.728726 0.003488 66 6 0 -0.422838 -5.027281 1.121492 67 6 0 -0.432576 -3.632585 1.118195 68 1 0 -0.794588 -3.093343 1.988946 69 1 0 -0.772726 -5.565715 1.998534 70 1 0 0.036853 -6.815544 0.004392 71 1 0 0.833341 -5.560445 -1.991726 72 1 0 0.828891 -3.087928 -1.986284 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0971087 0.0970923 0.0532030 Standard basis: 6-31G(d) (6D, 7F) There are 690 symmetry adapted cartesian basis functions of A symmetry. There are 690 symmetry adapted basis functions of A symmetry. 690 basis functions, 1296 primitive gaussians, 690 cartesian basis functions 141 alpha electrons 141 beta electrons nuclear repulsion energy 4602.1977492578 Hartrees. NAtoms= 72 NActive= 72 NUniq= 72 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 690 RedAO= T EigKep= 1.37D-04 NBF= 690 NBsUse= 690 1.00D-06 EigRej= -1.00D+00 NBFU= 690 Initial guess from the checkpoint file: "/scratch/webmo-5066/610743/Gau-11051.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.941388 0.000014 -0.000015 -0.337326 Ang= 39.43 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1618.55039975 A.U. after 8 cycles NFock= 8 Conv=0.43D-08 -V/T= 2.0099 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005367 -0.000025248 -0.000017174 2 6 -0.000030547 0.000028478 0.000017015 3 6 -0.000002322 -0.000006798 -0.000002311 4 6 -0.000006678 0.000060691 0.000011786 5 6 0.000055181 0.000065969 -0.000029177 6 6 -0.000007446 -0.000008267 -0.000015866 7 6 -0.000030101 -0.000026665 -0.000079839 8 6 0.000016563 -0.000030463 0.000013678 9 6 -0.000027696 0.000048664 -0.000021780 10 6 0.000014823 -0.000020996 -0.000001322 11 6 -0.000009777 0.000018173 0.000019709 12 6 -0.000015627 0.000018978 0.000029950 13 1 0.000015837 0.000007398 0.000008199 14 1 -0.000006172 -0.000001060 0.000007575 15 1 0.000004917 -0.000002912 -0.000004521 16 1 0.000009149 0.000004783 0.000003361 17 1 0.000002973 0.000002427 0.000006254 18 6 0.000006286 -0.000035878 0.000032888 19 6 0.000012653 0.000008894 0.000042056 20 6 -0.000004861 -0.000018853 0.000025385 21 6 -0.000014043 0.000001185 -0.000014939 22 6 0.000019741 -0.000013137 0.000004519 23 6 0.000024970 0.000003130 -0.000022479 24 1 0.000015165 0.000000042 -0.000007231 25 1 -0.000001377 -0.000001209 -0.000008246 26 1 0.000002821 -0.000004033 -0.000000854 27 1 -0.000001490 0.000000206 -0.000007085 28 1 0.000006936 -0.000001161 -0.000034821 29 6 0.000085970 -0.000070776 0.000030792 30 6 -0.000011607 0.000023640 0.000014679 31 6 -0.000005566 -0.000017422 -0.000010427 32 6 0.000020482 0.000013490 0.000024623 33 6 -0.000022347 0.000017041 0.000005481 34 6 0.000009260 -0.000008540 -0.000041844 35 1 -0.000019550 -0.000012768 0.000011702 36 1 0.000003501 0.000002796 0.000005814 37 1 0.000003450 0.000002354 -0.000003709 38 1 0.000000741 -0.000003883 0.000000644 39 1 -0.000016499 0.000017159 -0.000026680 40 6 0.000029932 -0.000005950 0.000111849 41 6 -0.000005817 -0.000036304 -0.000027270 42 6 0.000037723 0.000042542 0.000007596 43 6 -0.000017293 -0.000014347 0.000005247 44 6 -0.000001287 0.000000670 -0.000015436 45 6 -0.000002634 0.000009046 -0.000039423 46 1 -0.000018792 0.000014528 -0.000013540 47 1 0.000007806 -0.000004646 -0.000006459 48 1 -0.000002543 -0.000001385 0.000004341 49 1 -0.000010913 0.000003961 -0.000007443 50 1 -0.000019338 -0.000008012 -0.000017724 51 6 -0.000018915 -0.000022183 -0.000003906 52 6 -0.000008692 0.000022883 0.000005929 53 6 -0.000020349 -0.000008602 -0.000001492 54 6 0.000013624 0.000010203 0.000008364 55 6 -0.000004205 -0.000026004 -0.000017258 56 6 0.000002612 -0.000015316 -0.000030125 57 1 0.000000508 0.000012094 0.000025406 58 1 -0.000001197 0.000001291 0.000005680 59 1 -0.000002753 -0.000001487 0.000001243 60 1 0.000002338 0.000001795 0.000008755 61 1 -0.000005165 -0.000007341 0.000005363 62 6 -0.000087736 -0.000048864 0.000003982 63 6 -0.000013204 -0.000002182 0.000035509 64 6 0.000020276 0.000012274 -0.000008033 65 6 -0.000015417 0.000006965 -0.000030418 66 6 0.000003820 -0.000016029 0.000009517 67 6 0.000002979 0.000025436 0.000000901 68 1 0.000018541 0.000026128 0.000019357 69 1 -0.000002903 -0.000002567 0.000001146 70 1 -0.000002557 0.000003229 0.000001826 71 1 -0.000004741 0.000002062 -0.000006329 72 1 0.000023214 -0.000009313 -0.000002958 ------------------------------------------------------------------- Cartesian Forces: Max 0.000111849 RMS 0.000022291 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000110908 RMS 0.000019692 Search for a local minimum. Step number 68 out of a maximum of 406 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 19 20 21 22 23 24 25 26 27 29 30 31 32 33 28 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 DE= 2.23D-06 DEPred=-1.90D-06 R=-1.18D+00 Trust test=-1.18D+00 RLast= 1.40D-02 DXMaxT set to 5.00D-02 ITU= -1 -1 1 1 -1 -1 1 -1 -1 1 -1 1 1 1 -1 -1 -1 -1 1 -1 ITU= 1 -1 1 -1 -1 1 1 -1 -1 1 -1 1 -1 1 0 1 -1 1 -1 -1 ITU= 1 1 -1 -1 1 0 1 0 1 -1 1 -1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00192 0.00489 0.00639 0.00972 0.01035 Eigenvalues --- 0.01243 0.01356 0.01567 0.01882 0.01992 Eigenvalues --- 0.02049 0.02152 0.02392 0.02470 0.02537 Eigenvalues --- 0.02591 0.02629 0.02670 0.02704 0.02730 Eigenvalues --- 0.02748 0.02753 0.02761 0.02775 0.02781 Eigenvalues --- 0.02785 0.02791 0.02794 0.02804 0.02809 Eigenvalues --- 0.02814 0.02819 0.02826 0.02828 0.02832 Eigenvalues --- 0.02837 0.02838 0.02846 0.02851 0.02856 Eigenvalues --- 0.02861 0.02863 0.02865 0.02866 0.02867 Eigenvalues --- 0.02868 0.02870 0.02872 0.02872 0.02874 Eigenvalues --- 0.02877 0.02880 0.02883 0.02884 0.02888 Eigenvalues --- 0.02890 0.02903 0.02906 0.02924 0.02940 Eigenvalues --- 0.02947 0.02956 0.02978 0.03037 0.03102 Eigenvalues --- 0.03210 0.03282 0.03954 0.04676 0.13005 Eigenvalues --- 0.14454 0.15277 0.15397 0.15518 0.15794 Eigenvalues --- 0.15870 0.15918 0.15926 0.15959 0.15983 Eigenvalues --- 0.15989 0.15991 0.15996 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16001 0.16003 Eigenvalues --- 0.16004 0.16004 0.16009 0.16026 0.16032 Eigenvalues --- 0.16057 0.16102 0.16278 0.16561 0.16870 Eigenvalues --- 0.19762 0.20277 0.20557 0.21516 0.21648 Eigenvalues --- 0.21740 0.21947 0.21992 0.21994 0.21999 Eigenvalues --- 0.21999 0.22012 0.22073 0.22098 0.22229 Eigenvalues --- 0.22583 0.22770 0.23351 0.23423 0.23556 Eigenvalues --- 0.23565 0.23841 0.24151 0.24774 0.24938 Eigenvalues --- 0.25292 0.25687 0.26578 0.28705 0.32918 Eigenvalues --- 0.33101 0.33142 0.33155 0.33177 0.33188 Eigenvalues --- 0.33211 0.33236 0.33252 0.33254 0.33262 Eigenvalues --- 0.33264 0.33270 0.33273 0.33280 0.33281 Eigenvalues --- 0.33284 0.33289 0.33294 0.33304 0.33327 Eigenvalues --- 0.33337 0.33349 0.33432 0.33486 0.33541 Eigenvalues --- 0.33628 0.33886 0.34121 0.35005 0.36450 Eigenvalues --- 0.38306 0.39965 0.43666 0.46001 0.46712 Eigenvalues --- 0.48584 0.49425 0.49633 0.49743 0.50052 Eigenvalues --- 0.50173 0.50198 0.50278 0.50386 0.50430 Eigenvalues --- 0.50766 0.51151 0.51710 0.52055 0.52374 Eigenvalues --- 0.53133 0.53324 0.53939 0.54194 0.54741 Eigenvalues --- 0.55150 0.55411 0.55495 0.55796 0.55980 Eigenvalues --- 0.56202 0.56246 0.56285 0.56417 0.56513 Eigenvalues --- 0.56577 0.56659 0.56672 0.56770 0.56794 Eigenvalues --- 0.56889 0.56982 0.57095 0.57165 0.57288 Eigenvalues --- 0.57329 0.57643 0.59143 0.62888 0.65055 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 68 67 66 65 64 63 62 61 60 59 RFO step: Lambda=-1.49727145D-06. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 10 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations Rare condition: small coef for last iteration: 0.223D-06 EnCoef did 100 forward-backward iterations DidBck=T Rises=T RFO-DIIS coefs: -0.28944 0.02159 -0.33268 0.55577 -0.13082 RFO-DIIS coefs: 1.17558 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00259323 RMS(Int)= 0.00000193 Iteration 2 RMS(Cart)= 0.00000196 RMS(Int)= 0.00000177 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000177 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66938 0.00000 -0.00001 0.00005 0.00004 2.66941 R2 2.66926 0.00007 0.00020 0.00004 0.00024 2.66950 R3 2.83561 0.00004 0.00005 0.00005 0.00010 2.83571 R4 2.66943 0.00003 -0.00003 0.00003 0.00000 2.66943 R5 2.83564 0.00004 0.00011 -0.00003 0.00009 2.83572 R6 2.66937 0.00005 0.00006 0.00001 0.00006 2.66943 R7 2.83567 0.00000 0.00008 -0.00004 0.00005 2.83572 R8 2.66934 0.00005 0.00012 0.00001 0.00013 2.66946 R9 2.83558 0.00005 0.00014 0.00000 0.00014 2.83572 R10 2.66927 0.00011 0.00018 0.00002 0.00020 2.66947 R11 2.83563 0.00006 0.00012 -0.00002 0.00010 2.83573 R12 2.83570 0.00002 0.00004 -0.00002 0.00002 2.83572 R13 2.65017 -0.00001 0.00001 -0.00005 -0.00004 2.65013 R14 2.65025 -0.00006 -0.00008 -0.00003 -0.00011 2.65014 R15 2.63568 0.00001 0.00002 -0.00001 0.00001 2.63569 R16 2.05277 0.00001 0.00004 -0.00001 0.00003 2.05280 R17 2.63749 0.00002 0.00005 0.00003 0.00008 2.63757 R18 2.05410 0.00000 0.00002 -0.00001 0.00001 2.05411 R19 2.63751 0.00002 0.00004 0.00001 0.00005 2.63756 R20 2.05381 0.00000 0.00002 -0.00001 0.00001 2.05382 R21 2.63573 -0.00002 -0.00003 -0.00001 -0.00004 2.63569 R22 2.05411 0.00000 0.00001 -0.00001 -0.00000 2.05411 R23 2.05281 -0.00001 0.00000 -0.00003 -0.00003 2.05278 R24 2.65010 0.00001 0.00008 0.00000 0.00008 2.65018 R25 2.65005 0.00004 0.00012 0.00000 0.00012 2.65016 R26 2.63569 0.00000 0.00002 -0.00001 0.00001 2.63570 R27 2.05283 -0.00002 -0.00002 -0.00001 -0.00003 2.05280 R28 2.63756 -0.00000 -0.00002 -0.00000 -0.00002 2.63754 R29 2.05411 -0.00000 0.00001 -0.00001 -0.00001 2.05410 R30 2.63759 -0.00002 -0.00005 0.00001 -0.00003 2.63756 R31 2.05381 0.00000 0.00001 -0.00001 0.00000 2.05381 R32 2.63570 0.00000 -0.00001 0.00000 -0.00001 2.63569 R33 2.05410 0.00000 0.00002 -0.00001 0.00001 2.05411 R34 2.05280 -0.00001 -0.00002 0.00001 -0.00001 2.05279 R35 2.65026 -0.00005 -0.00009 -0.00004 -0.00013 2.65013 R36 2.65017 -0.00003 -0.00001 -0.00002 -0.00004 2.65013 R37 2.63567 0.00001 0.00004 -0.00001 0.00003 2.63570 R38 2.05279 0.00000 0.00002 -0.00001 0.00001 2.05280 R39 2.63748 0.00004 0.00007 0.00003 0.00010 2.63757 R40 2.05410 0.00000 0.00002 -0.00002 -0.00000 2.05410 R41 2.63751 0.00002 0.00004 0.00001 0.00005 2.63756 R42 2.05382 0.00000 0.00001 -0.00001 -0.00000 2.05382 R43 2.63571 -0.00000 -0.00001 -0.00000 -0.00001 2.63569 R44 2.05410 0.00001 0.00002 -0.00002 0.00001 2.05410 R45 2.05279 -0.00000 0.00001 0.00000 0.00001 2.05280 R46 2.65025 -0.00005 -0.00008 -0.00004 -0.00011 2.65014 R47 2.65033 -0.00008 -0.00018 -0.00002 -0.00020 2.65013 R48 2.63567 0.00001 0.00002 -0.00000 0.00002 2.63569 R49 2.05275 0.00001 0.00005 -0.00001 0.00005 2.05280 R50 2.63748 0.00003 0.00006 0.00003 0.00009 2.63757 R51 2.05410 0.00000 0.00002 -0.00001 0.00000 2.05411 R52 2.63751 0.00002 0.00004 0.00002 0.00006 2.63756 R53 2.05381 0.00000 0.00002 -0.00001 0.00001 2.05382 R54 2.63571 -0.00001 -0.00000 -0.00001 -0.00001 2.63570 R55 2.05411 0.00000 0.00001 -0.00001 -0.00000 2.05411 R56 2.05282 -0.00001 -0.00002 -0.00001 -0.00003 2.05279 R57 2.65011 0.00002 0.00004 -0.00000 0.00004 2.65015 R58 2.65014 -0.00001 0.00004 -0.00002 0.00002 2.65016 R59 2.63568 0.00001 0.00003 -0.00002 0.00002 2.63569 R60 2.05277 0.00000 0.00002 0.00002 0.00003 2.05280 R61 2.63758 -0.00001 -0.00005 0.00003 -0.00002 2.63756 R62 2.05410 0.00000 0.00002 -0.00001 0.00001 2.05411 R63 2.63757 -0.00001 -0.00001 -0.00001 -0.00002 2.63755 R64 2.05382 0.00000 0.00001 -0.00002 -0.00000 2.05381 R65 2.63569 0.00000 0.00001 0.00000 0.00001 2.63570 R66 2.05411 0.00000 0.00001 -0.00001 -0.00000 2.05410 R67 2.05280 -0.00001 -0.00000 0.00001 0.00001 2.05281 R68 2.65013 -0.00002 0.00003 -0.00002 0.00001 2.65014 R69 2.65024 -0.00005 -0.00008 -0.00004 -0.00012 2.65012 R70 2.63572 -0.00000 -0.00003 -0.00000 -0.00003 2.63568 R71 2.05277 0.00001 0.00003 -0.00001 0.00002 2.05279 R72 2.63751 0.00002 0.00004 0.00002 0.00005 2.63756 R73 2.05410 0.00001 0.00002 -0.00002 0.00001 2.05410 R74 2.63748 0.00004 0.00006 0.00003 0.00009 2.63757 R75 2.05382 0.00000 0.00001 -0.00001 -0.00000 2.05382 R76 2.63566 0.00002 0.00004 0.00000 0.00004 2.63571 R77 2.05410 0.00000 0.00002 -0.00002 -0.00000 2.05410 R78 2.05280 -0.00000 0.00001 -0.00001 -0.00000 2.05280 A1 2.09439 0.00002 -0.00001 0.00007 0.00005 2.09444 A2 2.09459 -0.00005 -0.00017 -0.00017 -0.00034 2.09425 A3 2.09420 0.00003 0.00018 0.00011 0.00029 2.09449 A4 2.09447 -0.00002 -0.00004 -0.00003 -0.00007 2.09440 A5 2.09438 -0.00003 0.00001 0.00009 0.00010 2.09447 A6 2.09434 0.00006 0.00003 -0.00006 -0.00002 2.09431 A7 2.09428 0.00003 0.00013 -0.00004 0.00008 2.09436 A8 2.09447 -0.00001 -0.00007 0.00004 -0.00004 2.09444 A9 2.09444 -0.00002 -0.00005 0.00000 -0.00005 2.09439 A10 2.09437 0.00002 0.00001 0.00007 0.00008 2.09445 A11 2.09449 -0.00000 -0.00012 -0.00008 -0.00020 2.09429 A12 2.09432 -0.00001 0.00012 0.00000 0.00012 2.09444 A13 2.09452 -0.00005 -0.00013 -0.00001 -0.00015 2.09437 A14 2.09454 -0.00005 -0.00016 0.00004 -0.00013 2.09442 A15 2.09413 0.00010 0.00029 -0.00002 0.00027 2.09440 A16 2.09434 0.00001 0.00007 -0.00005 0.00001 2.09435 A17 2.09460 -0.00008 -0.00031 0.00010 -0.00021 2.09439 A18 2.09424 0.00008 0.00025 -0.00005 0.00020 2.09445 A19 2.10808 0.00001 0.00025 0.00005 0.00031 2.10839 A20 2.10850 -0.00004 -0.00034 -0.00007 -0.00041 2.10810 A21 2.06660 0.00003 0.00008 0.00002 0.00010 2.06670 A22 2.10905 0.00000 -0.00001 -0.00000 -0.00002 2.10903 A23 2.08326 -0.00001 0.00004 -0.00006 -0.00002 2.08324 A24 2.09087 0.00000 -0.00002 0.00007 0.00004 2.09091 A25 2.09788 -0.00003 -0.00007 0.00001 -0.00006 2.09782 A26 2.08863 0.00001 -0.00000 -0.00001 -0.00002 2.08862 A27 2.09667 0.00002 0.00007 0.00000 0.00008 2.09675 A28 2.08596 -0.00000 0.00003 -0.00002 0.00001 2.08597 A29 2.09861 0.00000 -0.00002 0.00000 -0.00001 2.09860 A30 2.09862 0.00000 -0.00002 0.00002 0.00000 2.09862 A31 2.09779 0.00001 0.00001 -0.00001 0.00000 2.09779 A32 2.09672 0.00000 0.00003 0.00001 0.00004 2.09675 A33 2.08867 -0.00001 -0.00004 -0.00000 -0.00004 2.08863 A34 2.10909 -0.00001 -0.00004 0.00001 -0.00004 2.10905 A35 2.08332 -0.00001 -0.00008 -0.00001 -0.00009 2.08323 A36 2.09077 0.00002 0.00013 -0.00000 0.00012 2.09089 A37 2.10814 0.00001 0.00005 -0.00000 0.00004 2.10818 A38 2.10819 0.00003 0.00014 0.00003 0.00016 2.10835 A39 2.06686 -0.00004 -0.00017 -0.00003 -0.00020 2.06666 A40 2.10901 -0.00000 0.00004 0.00000 0.00004 2.10904 A41 2.08308 0.00002 0.00019 0.00000 0.00019 2.08327 A42 2.09109 -0.00002 -0.00021 -0.00000 -0.00022 2.09087 A43 2.09772 0.00002 0.00007 0.00003 0.00010 2.09782 A44 2.08866 -0.00001 -0.00001 -0.00004 -0.00005 2.08861 A45 2.09680 -0.00001 -0.00005 0.00001 -0.00005 2.09676 A46 2.08604 -0.00000 -0.00004 -0.00003 -0.00007 2.08597 A47 2.09856 0.00001 0.00004 0.00002 0.00006 2.09861 A48 2.09859 -0.00000 0.00000 0.00002 0.00002 2.09860 A49 2.09782 -0.00001 -0.00001 -0.00000 -0.00001 2.09781 A50 2.09673 0.00000 0.00001 -0.00001 0.00000 2.09673 A51 2.08863 0.00001 0.00000 0.00001 0.00001 2.08864 A52 2.10891 0.00003 0.00013 0.00003 0.00015 2.10906 A53 2.08319 -0.00000 0.00010 -0.00003 0.00007 2.08326 A54 2.09108 -0.00003 -0.00021 -0.00000 -0.00022 2.09086 A55 2.10800 0.00002 0.00027 -0.00008 0.00018 2.10818 A56 2.10855 -0.00004 -0.00033 0.00001 -0.00032 2.10823 A57 2.06663 0.00002 0.00007 0.00007 0.00014 2.06677 A58 2.10907 -0.00000 -0.00004 -0.00005 -0.00009 2.10898 A59 2.08339 -0.00003 -0.00011 -0.00001 -0.00012 2.08326 A60 2.09072 0.00003 0.00016 0.00006 0.00022 2.09094 A61 2.09780 -0.00001 -0.00001 0.00001 -0.00000 2.09780 A62 2.08862 0.00000 0.00002 -0.00002 -0.00001 2.08862 A63 2.09676 0.00000 -0.00000 0.00001 0.00001 2.09677 A64 2.08598 -0.00001 0.00002 0.00002 0.00004 2.08602 A65 2.09861 0.00001 -0.00001 -0.00001 -0.00002 2.09859 A66 2.09860 0.00000 -0.00001 -0.00001 -0.00002 2.09858 A67 2.09786 -0.00001 -0.00006 -0.00003 -0.00009 2.09777 A68 2.09677 0.00000 -0.00003 0.00003 0.00000 2.09677 A69 2.08855 0.00001 0.00009 -0.00000 0.00009 2.08864 A70 2.10901 0.00001 0.00002 -0.00001 0.00001 2.10902 A71 2.08333 -0.00002 -0.00006 -0.00008 -0.00014 2.08319 A72 2.09084 0.00001 0.00005 0.00009 0.00013 2.09097 A73 2.10830 -0.00003 -0.00007 0.00014 0.00007 2.10837 A74 2.10840 -0.00002 -0.00013 -0.00018 -0.00031 2.10809 A75 2.06649 0.00005 0.00020 0.00004 0.00024 2.06673 A76 2.10911 -0.00000 -0.00007 -0.00002 -0.00009 2.10901 A77 2.08333 -0.00001 -0.00005 -0.00005 -0.00010 2.08323 A78 2.09074 0.00002 0.00013 0.00007 0.00019 2.09093 A79 2.09788 -0.00003 -0.00008 0.00001 -0.00008 2.09781 A80 2.08863 0.00000 -0.00000 -0.00000 -0.00000 2.08863 A81 2.09667 0.00002 0.00008 -0.00000 0.00008 2.09675 A82 2.08593 -0.00000 0.00007 -0.00001 0.00006 2.08598 A83 2.09862 0.00000 -0.00002 -0.00000 -0.00003 2.09859 A84 2.09864 -0.00000 -0.00004 0.00002 -0.00003 2.09861 A85 2.09783 -0.00000 -0.00003 0.00000 -0.00003 2.09780 A86 2.09670 0.00001 0.00005 0.00000 0.00005 2.09676 A87 2.08865 -0.00001 -0.00002 -0.00001 -0.00002 2.08863 A88 2.10912 -0.00001 -0.00008 -0.00001 -0.00009 2.10902 A89 2.08337 -0.00001 -0.00011 -0.00001 -0.00012 2.08324 A90 2.09069 0.00003 0.00020 0.00002 0.00022 2.09091 A91 2.10811 0.00002 0.00021 -0.00002 0.00019 2.10830 A92 2.10829 -0.00000 -0.00010 -0.00001 -0.00011 2.10818 A93 2.06678 -0.00002 -0.00011 0.00003 -0.00008 2.06671 A94 2.10897 0.00002 0.00006 -0.00000 0.00006 2.10903 A95 2.08318 0.00000 0.00012 -0.00004 0.00008 2.08325 A96 2.09103 -0.00002 -0.00017 0.00004 -0.00013 2.09090 A97 2.09781 -0.00001 -0.00000 -0.00000 -0.00000 2.09781 A98 2.08863 0.00001 0.00001 -0.00000 0.00000 2.08863 A99 2.09675 0.00000 -0.00000 0.00000 -0.00000 2.09675 A100 2.08602 -0.00000 -0.00002 -0.00002 -0.00004 2.08598 A101 2.09859 -0.00000 0.00000 0.00001 0.00001 2.09860 A102 2.09857 0.00000 0.00002 0.00001 0.00003 2.09861 A103 2.09776 0.00002 0.00002 0.00003 0.00006 2.09782 A104 2.09680 -0.00001 -0.00005 0.00002 -0.00004 2.09676 A105 2.08862 -0.00000 0.00003 -0.00005 -0.00002 2.08860 A106 2.10901 -0.00000 0.00004 -0.00004 0.00001 2.10902 A107 2.08314 0.00001 0.00013 0.00001 0.00014 2.08328 A108 2.09103 -0.00001 -0.00016 0.00003 -0.00014 2.09089 A109 2.10866 -0.00005 -0.00050 0.00009 -0.00040 2.10825 A110 2.10787 0.00003 0.00047 -0.00016 0.00031 2.10818 A111 2.06666 0.00002 0.00003 0.00006 0.00009 2.06675 A112 2.10899 0.00001 0.00004 -0.00001 0.00003 2.10902 A113 2.08336 -0.00002 -0.00010 -0.00005 -0.00015 2.08321 A114 2.09083 0.00001 0.00006 0.00006 0.00012 2.09095 A115 2.09786 -0.00001 -0.00006 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0.00001 0.00004 0.00010 0.00013 -1.18485 D45 1.95574 0.00001 0.00136 0.00023 0.00159 1.95733 D46 -1.18611 0.00002 0.00161 0.00011 0.00173 -1.18438 D47 -1.18550 0.00001 0.00106 -0.00004 0.00102 -1.18448 D48 1.95584 0.00002 0.00132 -0.00016 0.00116 1.95699 D49 -3.13967 0.00002 0.00037 0.00009 0.00047 -3.13920 D50 0.00592 0.00001 0.00013 -0.00001 0.00012 0.00604 D51 0.00218 0.00000 0.00013 0.00021 0.00033 0.00251 D52 -3.13542 -0.00000 -0.00012 0.00010 -0.00001 -3.13543 D53 -3.13887 -0.00001 -0.00022 -0.00009 -0.00030 -3.13917 D54 0.00657 -0.00001 -0.00043 0.00001 -0.00042 0.00615 D55 0.00247 0.00000 0.00003 -0.00020 -0.00017 0.00230 D56 -3.13527 -0.00000 -0.00019 -0.00010 -0.00029 -3.13556 D57 -0.00446 -0.00001 -0.00034 -0.00007 -0.00041 -0.00487 D58 3.13918 0.00000 0.00004 -0.00015 -0.00011 3.13907 D59 3.13312 -0.00000 -0.00011 0.00003 -0.00007 3.13305 D60 -0.00643 0.00001 0.00028 -0.00005 0.00023 -0.00619 D61 0.00206 0.00001 0.00040 -0.00007 0.00032 0.00239 D62 -3.13947 0.00001 0.00030 0.00001 0.00031 -3.13916 D63 -3.14158 0.00000 0.00001 0.00001 0.00002 -3.14156 D64 0.00007 -0.00000 -0.00009 0.00010 0.00001 0.00007 D65 0.00255 -0.00001 -0.00024 0.00008 -0.00016 0.00239 D66 -3.14146 -0.00001 -0.00016 0.00002 -0.00014 3.14159 D67 -3.13910 -0.00000 -0.00014 -0.00001 -0.00015 -3.13925 D68 0.00007 -0.00000 -0.00006 -0.00007 -0.00013 -0.00005 D69 -0.00486 0.00000 0.00003 0.00006 0.00009 -0.00477 D70 3.13287 0.00000 0.00025 -0.00004 0.00021 3.13308 D71 3.13914 0.00000 -0.00005 0.00012 0.00007 3.13921 D72 -0.00632 0.00000 0.00017 0.00002 0.00019 -0.00613 D73 -3.13912 -0.00000 -0.00007 0.00023 0.00016 -3.13895 D74 0.00672 -0.00002 -0.00072 0.00016 -0.00056 0.00616 D75 0.00239 0.00000 0.00004 0.00004 0.00008 0.00247 D76 -3.13496 -0.00001 -0.00061 -0.00004 -0.00065 -3.13560 D77 -3.13924 0.00000 0.00007 -0.00022 -0.00015 -3.13939 D78 0.00610 0.00000 -0.00003 -0.00018 -0.00021 0.00588 D79 0.00244 -0.00000 -0.00004 -0.00003 -0.00007 0.00237 D80 -3.13541 -0.00000 -0.00013 0.00001 -0.00013 -3.13554 D81 -0.00488 0.00000 0.00003 -0.00002 0.00001 -0.00487 D82 3.13940 -0.00001 -0.00028 0.00002 -0.00026 3.13914 D83 3.13245 0.00001 0.00069 0.00005 0.00074 3.13319 D84 -0.00646 0.00000 0.00037 0.00009 0.00047 -0.00599 D85 0.00250 -0.00001 -0.00012 0.00000 -0.00011 0.00238 D86 -3.13915 -0.00000 -0.00005 0.00001 -0.00004 -3.13919 D87 3.14139 0.00000 0.00020 -0.00004 0.00016 3.14155 D88 -0.00026 0.00001 0.00027 -0.00003 0.00024 -0.00002 D89 0.00230 0.00000 0.00012 0.00001 0.00012 0.00242 D90 -3.14153 -0.00000 -0.00004 0.00009 0.00005 -3.14148 D91 -3.13924 0.00000 0.00005 -0.00000 0.00005 -3.13919 D92 0.00012 -0.00000 -0.00011 0.00008 -0.00003 0.00009 D93 -0.00480 -0.00000 -0.00004 0.00001 -0.00003 -0.00484 D94 3.13303 -0.00000 0.00006 -0.00003 0.00003 3.13306 D95 3.13901 0.00000 0.00012 -0.00008 0.00004 3.13905 D96 -0.00634 0.00000 0.00022 -0.00012 0.00010 -0.00624 D97 -3.13943 0.00000 0.00037 0.00003 0.00040 -3.13903 D98 0.00559 0.00001 0.00055 0.00008 0.00064 0.00623 D99 0.00235 0.00000 0.00007 -0.00010 -0.00003 0.00231 D100 -3.13581 0.00001 0.00025 -0.00005 0.00021 -3.13561 D101 -3.13871 -0.00001 -0.00056 0.00003 -0.00053 -3.13924 D102 0.00605 0.00001 -0.00002 0.00002 -0.00001 0.00604 D103 0.00270 -0.00001 -0.00026 0.00016 -0.00010 0.00260 D104 -3.13573 0.00001 0.00027 0.00015 0.00042 -3.13530 D105 -0.00498 0.00000 0.00011 -0.00001 0.00010 -0.00488 D106 3.13910 0.00000 0.00003 0.00004 0.00007 3.13917 D107 3.13316 -0.00001 -0.00008 -0.00006 -0.00014 3.13302 D108 -0.00594 -0.00001 -0.00016 -0.00001 -0.00017 -0.00611 D109 0.00254 -0.00000 -0.00011 0.00006 -0.00004 0.00250 D110 -3.13918 -0.00000 0.00001 0.00001 0.00002 -3.13916 D111 -3.14156 -0.00000 -0.00002 0.00001 -0.00001 -3.14157 D112 -0.00009 0.00000 0.00009 -0.00005 0.00005 -0.00004 D113 0.00246 -0.00000 -0.00008 -0.00000 -0.00009 0.00238 D114 -3.14157 -0.00000 -0.00001 -0.00014 -0.00015 3.14146 D115 -3.13901 -0.00000 -0.00020 0.00005 -0.00015 -3.13915 D116 0.00014 -0.00001 -0.00012 -0.00009 -0.00021 -0.00007 D117 -0.00512 0.00001 0.00027 -0.00011 0.00016 -0.00497 D118 3.13329 -0.00001 -0.00027 -0.00010 -0.00036 3.13292 D119 3.13890 0.00001 0.00019 0.00003 0.00022 3.13912 D120 -0.00588 -0.00001 -0.00034 0.00004 -0.00030 -0.00617 D121 -3.13934 0.00001 0.00014 -0.00005 0.00008 -3.13925 D122 0.00585 0.00001 0.00029 -0.00012 0.00018 0.00603 D123 0.00205 0.00001 0.00036 0.00008 0.00044 0.00249 D124 -3.13595 0.00001 0.00051 0.00002 0.00053 -3.13542 D125 -3.13927 -0.00000 0.00011 0.00002 0.00013 -3.13914 D126 0.00620 -0.00001 -0.00008 0.00007 -0.00001 0.00619 D127 0.00254 -0.00000 -0.00011 -0.00012 -0.00023 0.00231 D128 -3.13518 -0.00001 -0.00030 -0.00006 -0.00037 -3.13555 D129 -0.00440 -0.00001 -0.00046 0.00000 -0.00045 -0.00485 D130 3.13911 0.00000 0.00005 -0.00009 -0.00004 3.13908 D131 3.13358 -0.00001 -0.00061 0.00006 -0.00055 3.13304 D132 -0.00609 0.00000 -0.00010 -0.00003 -0.00013 -0.00622 D133 0.00214 0.00001 0.00029 -0.00005 0.00024 0.00238 D134 -3.13945 0.00001 0.00026 -0.00000 0.00026 -3.13919 D135 -3.14139 -0.00001 -0.00023 0.00005 -0.00018 -3.14156 D136 0.00021 -0.00001 -0.00025 0.00009 -0.00016 0.00006 D137 0.00241 -0.00000 -0.00004 0.00001 -0.00003 0.00238 D138 -3.14149 -0.00000 -0.00010 0.00001 -0.00009 -3.14159 D139 -3.13919 -0.00000 -0.00001 -0.00004 -0.00005 -3.13924 D140 0.00009 -0.00000 -0.00008 -0.00003 -0.00011 -0.00002 D141 -0.00479 0.00000 -0.00005 0.00007 0.00003 -0.00476 D142 3.13291 0.00000 0.00014 0.00002 0.00016 3.13308 D143 3.13911 0.00000 0.00002 0.00007 0.00009 3.13919 D144 -0.00638 0.00000 0.00021 0.00002 0.00023 -0.00615 D145 -3.13908 0.00000 -0.00015 -0.00015 -0.00030 -3.13938 D146 0.00627 0.00000 -0.00025 -0.00015 -0.00039 0.00587 D147 0.00242 -0.00000 -0.00004 -0.00004 -0.00008 0.00233 D148 -3.13542 -0.00000 -0.00014 -0.00004 -0.00018 -3.13560 D149 -3.13918 -0.00001 0.00001 0.00017 0.00018 -3.13900 D150 0.00651 -0.00001 -0.00040 0.00011 -0.00029 0.00622 D151 0.00251 -0.00000 -0.00009 0.00006 -0.00003 0.00248 D152 -3.13499 -0.00001 -0.00051 0.00000 -0.00050 -3.13550 D153 -0.00487 0.00000 0.00007 0.00000 0.00007 -0.00480 D154 3.13896 0.00001 0.00019 -0.00008 0.00011 3.13907 D155 3.13295 0.00000 0.00017 -0.00000 0.00017 3.13312 D156 -0.00641 0.00001 0.00029 -0.00009 0.00021 -0.00620 D157 0.00236 0.00000 0.00004 0.00002 0.00006 0.00242 D158 -3.13920 0.00000 -0.00002 0.00001 -0.00001 -3.13921 D159 -3.14148 -0.00000 -0.00009 0.00011 0.00002 -3.14146 D160 0.00015 -0.00000 -0.00015 0.00009 -0.00005 0.00010 D161 0.00253 -0.00001 -0.00017 -0.00001 -0.00018 0.00235 D162 3.14144 0.00000 0.00012 -0.00004 0.00009 3.14152 D163 -3.13910 -0.00000 -0.00011 0.00001 -0.00010 -3.13921 D164 -0.00019 0.00000 0.00018 -0.00003 0.00016 -0.00003 D165 -0.00500 0.00001 0.00020 -0.00003 0.00016 -0.00484 D166 3.13248 0.00001 0.00061 0.00002 0.00064 3.13312 D167 3.13926 -0.00000 -0.00010 -0.00000 -0.00010 3.13916 D168 -0.00644 0.00000 0.00032 0.00005 0.00037 -0.00607 D169 -3.13888 -0.00001 -0.00035 0.00006 -0.00029 -3.13917 D170 0.00598 0.00001 0.00001 0.00008 0.00009 0.00607 D171 0.00286 -0.00001 -0.00041 -0.00002 -0.00043 0.00243 D172 -3.13546 0.00000 -0.00005 -0.00000 -0.00005 -3.13552 D173 -3.13936 0.00001 0.00026 -0.00001 0.00025 -3.13911 D174 0.00582 0.00001 0.00032 0.00004 0.00036 0.00618 D175 0.00208 0.00001 0.00031 0.00008 0.00039 0.00247 D176 -3.13592 0.00001 0.00038 0.00012 0.00050 -3.13542 D177 -0.00508 0.00001 0.00021 -0.00004 0.00018 -0.00491 D178 3.13892 0.00001 0.00014 0.00009 0.00023 3.13916 D179 3.13323 -0.00001 -0.00015 -0.00006 -0.00021 3.13302 D180 -0.00595 -0.00001 -0.00022 0.00007 -0.00015 -0.00610 D181 0.00231 0.00000 0.00009 0.00004 0.00013 0.00244 D182 -3.13910 -0.00000 -0.00009 0.00005 -0.00005 -3.13914 D183 3.14147 0.00000 0.00016 -0.00009 0.00007 3.14155 D184 0.00007 -0.00000 -0.00002 -0.00008 -0.00011 -0.00004 D185 0.00260 -0.00001 -0.00018 0.00001 -0.00017 0.00243 D186 -3.14142 -0.00001 -0.00016 -0.00007 -0.00023 3.14154 D187 -3.13918 -0.00000 -0.00000 0.00001 0.00001 -3.13917 D188 -0.00002 -0.00000 0.00002 -0.00007 -0.00005 -0.00007 D189 -0.00483 0.00000 -0.00002 -0.00007 -0.00009 -0.00493 D190 3.13316 -0.00001 -0.00009 -0.00012 -0.00021 3.13295 D191 3.13918 0.00000 -0.00004 0.00001 -0.00004 3.13914 D192 -0.00601 -0.00001 -0.00011 -0.00004 -0.00015 -0.00616 Item Value Threshold Converged? Maximum Force 0.000111 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.011572 0.001800 NO RMS Displacement 0.002593 0.001200 NO Predicted change in Energy=-4.291660D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C42H30 Framework group C1[X(C42H30)] Deg. of freedom 210 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.256310 -1.389156 -0.000213 2 6 0 -1.074842 -0.916450 -0.000301 3 6 0 -1.331051 0.472724 -0.000202 4 6 0 -0.256064 1.389157 -0.000461 5 6 0 1.075126 0.916480 -0.000377 6 6 0 1.331338 -0.472716 0.000013 7 6 0 2.745397 -0.974938 0.000951 8 6 0 3.574679 -0.787784 -1.114379 9 6 0 4.888214 -1.256760 -1.115412 10 6 0 5.398646 -1.917350 0.003146 11 6 0 4.584263 -2.107348 1.120628 12 6 0 3.269224 -1.642610 1.117434 13 1 0 2.638576 -1.800974 1.987616 14 1 0 4.971467 -2.620476 1.997162 15 1 0 6.422800 -2.281096 0.003984 16 1 0 5.513607 -1.103353 -1.991135 17 1 0 3.186512 -0.267497 -1.985393 18 6 0 2.217044 1.890044 -0.000921 19 6 0 2.468996 2.700397 -1.117441 20 6 0 3.531963 3.603404 -1.120259 21 6 0 4.359947 3.716518 -0.002359 22 6 0 4.117933 2.917671 1.116278 23 6 0 3.057913 2.011207 1.114876 24 1 0 2.880278 1.386982 1.985978 25 1 0 4.756399 2.997600 1.992356 26 1 0 5.187098 4.421517 -0.002912 27 1 0 3.711262 4.220635 -1.996850 28 1 0 1.823895 2.623257 -1.988032 29 6 0 -0.528337 2.864848 -0.000359 30 6 0 -0.212526 3.653031 1.115761 31 6 0 -0.467974 5.024190 1.118039 32 6 0 -1.039465 5.633642 -0.000025 33 6 0 -1.355835 4.860582 -1.118223 34 6 0 -1.104928 3.488590 -1.116239 35 1 0 -1.361112 2.891605 -1.986880 36 1 0 -1.801327 5.324832 -1.994318 37 1 0 -1.236747 6.702420 0.000103 38 1 0 -0.217627 5.616675 1.994293 39 1 0 0.239799 3.186672 1.986363 40 6 0 -2.745115 0.974931 0.000667 41 6 0 -3.574341 0.787684 -1.114692 42 6 0 -4.887901 1.256593 -1.115777 43 6 0 -5.398379 1.917215 0.002745 44 6 0 -4.584036 2.107307 1.120240 45 6 0 -3.268973 1.642627 1.117111 46 1 0 -2.638344 1.801059 1.987301 47 1 0 -4.971288 2.620450 1.996743 48 1 0 -6.422544 2.280932 0.003536 49 1 0 -5.513275 1.103121 -1.991502 50 1 0 -3.186111 0.267355 -1.985653 51 6 0 -2.216843 -1.889915 -0.000785 52 6 0 -3.057800 -2.010747 1.114970 53 6 0 -4.117899 -2.917121 1.116461 54 6 0 -4.359850 -3.716209 -0.002018 55 6 0 -3.531730 -3.603433 -1.119856 56 6 0 -2.468706 -2.700493 -1.117147 57 1 0 -1.823447 -2.623653 -1.987656 58 1 0 -3.710964 -4.220875 -1.996313 59 1 0 -5.187051 -4.421149 -0.002497 60 1 0 -4.756456 -2.996793 1.992496 61 1 0 -2.880150 -1.386354 1.985953 62 6 0 0.528261 -2.864902 -0.000326 63 6 0 1.104940 -3.488595 -1.116194 64 6 0 1.355460 -4.860652 -1.118389 65 6 0 1.038551 -5.633863 -0.000445 66 6 0 0.466843 -5.024497 1.117551 67 6 0 0.211791 -3.653260 1.115479 68 1 0 -0.240770 -3.186968 1.985995 69 1 0 0.216004 -5.617105 1.993580 70 1 0 1.235540 -6.702695 -0.000483 71 1 0 1.801052 -5.324850 -1.994462 72 1 0 1.361460 -2.891536 -1.986680 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0971027 0.0970923 0.0532014 Standard basis: 6-31G(d) (6D, 7F) There are 690 symmetry adapted cartesian basis functions of A symmetry. There are 690 symmetry adapted basis functions of A symmetry. 690 basis functions, 1296 primitive gaussians, 690 cartesian basis functions 141 alpha electrons 141 beta electrons nuclear repulsion energy 4602.1344652404 Hartrees. NAtoms= 72 NActive= 72 NUniq= 72 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 690 RedAO= T EigKep= 1.37D-04 NBF= 690 NBsUse= 690 1.00D-06 EigRej= -1.00D+00 NBFU= 690 Initial guess from the checkpoint file: "/scratch/webmo-5066/610743/Gau-11051.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996091 -0.000031 0.000042 -0.088328 Ang= -10.13 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1618.55040978 A.U. after 8 cycles NFock= 8 Conv=0.30D-08 -V/T= 2.0099 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001959 0.000003839 0.000008171 2 6 0.000021852 0.000006648 -0.000006118 3 6 -0.000010500 -0.000016301 -0.000009640 4 6 0.000003900 -0.000020617 -0.000013523 5 6 -0.000023945 0.000005419 0.000026449 6 6 0.000003937 0.000003830 0.000020729 7 6 -0.000006485 -0.000005247 -0.000011405 8 6 -0.000004130 0.000012014 0.000008233 9 6 -0.000002130 -0.000007534 -0.000007426 10 6 0.000003808 0.000005430 0.000011599 11 6 0.000011746 0.000001572 -0.000009990 12 6 -0.000006701 0.000004871 0.000005425 13 1 -0.000003749 0.000003419 0.000005612 14 1 -0.000000225 -0.000002197 0.000000196 15 1 -0.000002441 0.000000223 -0.000001827 16 1 0.000003018 -0.000000413 -0.000000643 17 1 -0.000000202 -0.000006953 0.000000356 18 6 0.000012142 0.000005437 -0.000012880 19 6 -0.000019086 -0.000001977 0.000005028 20 6 0.000004723 0.000000452 0.000001254 21 6 -0.000005777 -0.000002184 0.000001088 22 6 0.000006244 0.000007010 0.000005170 23 6 0.000002860 -0.000001151 0.000011000 24 1 -0.000001099 0.000003195 0.000001231 25 1 -0.000003971 -0.000000237 -0.000002587 26 1 0.000002438 -0.000000014 -0.000000323 27 1 0.000001515 0.000002925 0.000000259 28 1 -0.000000051 -0.000006006 0.000002775 29 6 -0.000018032 0.000003922 -0.000012417 30 6 0.000011257 0.000007972 -0.000000353 31 6 0.000006551 0.000009666 -0.000003366 32 6 -0.000006632 -0.000003437 0.000001846 33 6 -0.000004836 -0.000015731 0.000008699 34 6 0.000003497 0.000007498 -0.000007985 35 1 0.000008802 -0.000001575 -0.000001869 36 1 0.000003120 0.000001458 -0.000001274 37 1 0.000001879 -0.000000637 0.000000182 38 1 0.000002679 -0.000001794 0.000002948 39 1 0.000005270 -0.000000707 0.000004518 40 6 0.000001664 0.000006710 0.000006918 41 6 0.000006686 0.000001082 -0.000007919 42 6 0.000003671 -0.000006643 0.000008509 43 6 -0.000002503 0.000003659 -0.000011690 44 6 -0.000011927 0.000003196 0.000006634 45 6 0.000005172 0.000002775 0.000002458 46 1 0.000002091 0.000005233 -0.000003299 47 1 0.000000650 -0.000001429 0.000001391 48 1 0.000001516 0.000000232 0.000001769 49 1 -0.000003087 0.000000152 0.000000378 50 1 -0.000000235 -0.000005812 0.000002739 51 6 -0.000004073 0.000006507 -0.000004170 52 6 -0.000010937 -0.000001800 -0.000005934 53 6 -0.000004186 0.000002250 -0.000007399 54 6 0.000005759 -0.000001805 -0.000000739 55 6 -0.000003328 0.000002511 -0.000000259 56 6 0.000010714 -0.000001945 -0.000001237 57 1 -0.000001064 -0.000008503 0.000005549 58 1 -0.000001899 0.000002424 -0.000000112 59 1 -0.000002675 -0.000000060 0.000000700 60 1 0.000002085 0.000000833 0.000003167 61 1 -0.000001429 0.000005304 0.000000405 62 6 0.000022980 -0.000004353 -0.000005089 63 6 0.000005250 0.000004938 0.000002335 64 6 -0.000002406 -0.000018277 -0.000004214 65 6 0.000005873 -0.000001904 -0.000000438 66 6 -0.000001147 0.000011144 0.000002686 67 6 -0.000009887 -0.000003513 -0.000010390 68 1 -0.000006108 -0.000003505 -0.000009365 69 1 -0.000002459 -0.000002571 -0.000001994 70 1 -0.000001737 -0.000000181 -0.000000020 71 1 -0.000002561 0.000002187 0.000000821 72 1 -0.000003668 -0.000000927 -0.000001333 ------------------------------------------------------------------- Cartesian Forces: Max 0.000026449 RMS 0.000006945 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000044894 RMS 0.000007136 Search for a local minimum. Step number 69 out of a maximum of 406 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 19 20 21 22 23 24 25 26 27 29 30 31 32 33 28 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 DE= -1.00D-05 DEPred=-4.29D-07 R= 2.34D+01 TightC=F SS= 1.41D+00 RLast= 7.94D-03 DXNew= 8.4090D-02 2.3807D-02 Trust test= 2.34D+01 RLast= 7.94D-03 DXMaxT set to 5.00D-02 ITU= 1 -1 -1 1 1 -1 -1 1 -1 -1 1 -1 1 1 1 -1 -1 -1 -1 1 ITU= -1 1 -1 1 -1 -1 1 1 -1 -1 1 -1 1 -1 1 0 1 -1 1 -1 ITU= -1 1 1 -1 -1 1 0 1 0 1 -1 1 -1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00120 0.00214 0.00324 0.00514 0.00876 Eigenvalues --- 0.00990 0.01260 0.01382 0.01677 0.01744 Eigenvalues --- 0.01771 0.02049 0.02282 0.02410 0.02491 Eigenvalues --- 0.02557 0.02624 0.02678 0.02690 0.02728 Eigenvalues --- 0.02741 0.02756 0.02764 0.02773 0.02781 Eigenvalues --- 0.02786 0.02792 0.02798 0.02802 0.02806 Eigenvalues --- 0.02809 0.02819 0.02824 0.02830 0.02834 Eigenvalues --- 0.02838 0.02840 0.02848 0.02848 0.02857 Eigenvalues --- 0.02861 0.02862 0.02865 0.02865 0.02867 Eigenvalues --- 0.02869 0.02871 0.02872 0.02874 0.02875 Eigenvalues --- 0.02879 0.02880 0.02882 0.02885 0.02890 Eigenvalues --- 0.02892 0.02895 0.02899 0.02909 0.02922 Eigenvalues --- 0.02956 0.02964 0.03018 0.03097 0.03148 Eigenvalues --- 0.03342 0.03603 0.03963 0.05021 0.13580 Eigenvalues --- 0.14013 0.15073 0.15216 0.15345 0.15663 Eigenvalues --- 0.15830 0.15894 0.15918 0.15942 0.15964 Eigenvalues --- 0.15984 0.15986 0.15994 0.15996 0.15999 Eigenvalues --- 0.16000 0.16000 0.16001 0.16001 0.16002 Eigenvalues --- 0.16004 0.16004 0.16009 0.16011 0.16051 Eigenvalues --- 0.16079 0.16116 0.16181 0.16281 0.17052 Eigenvalues --- 0.17548 0.19074 0.20003 0.21461 0.21664 Eigenvalues --- 0.21718 0.21920 0.21950 0.21987 0.21996 Eigenvalues --- 0.22000 0.22018 0.22043 0.22162 0.22175 Eigenvalues --- 0.22670 0.22839 0.23274 0.23414 0.23434 Eigenvalues --- 0.23617 0.23753 0.24818 0.24844 0.25053 Eigenvalues --- 0.25173 0.25521 0.26889 0.28632 0.32799 Eigenvalues --- 0.33049 0.33113 0.33151 0.33167 0.33181 Eigenvalues --- 0.33206 0.33228 0.33252 0.33254 0.33263 Eigenvalues --- 0.33265 0.33270 0.33274 0.33277 0.33281 Eigenvalues --- 0.33285 0.33287 0.33295 0.33311 0.33331 Eigenvalues --- 0.33335 0.33342 0.33423 0.33441 0.33525 Eigenvalues --- 0.33615 0.33992 0.34333 0.35089 0.35383 Eigenvalues --- 0.37689 0.40465 0.41980 0.45812 0.46991 Eigenvalues --- 0.49191 0.49292 0.49539 0.49726 0.50069 Eigenvalues --- 0.50123 0.50180 0.50290 0.50364 0.50377 Eigenvalues --- 0.50730 0.51595 0.51774 0.52024 0.52255 Eigenvalues --- 0.52682 0.52832 0.53836 0.54402 0.54814 Eigenvalues --- 0.55348 0.55419 0.55577 0.55797 0.56065 Eigenvalues --- 0.56181 0.56262 0.56321 0.56481 0.56545 Eigenvalues --- 0.56612 0.56652 0.56686 0.56752 0.56845 Eigenvalues --- 0.56924 0.57023 0.57153 0.57306 0.57337 Eigenvalues --- 0.57552 0.58368 0.59395 0.61843 0.76593 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 69 68 67 66 65 64 63 62 61 60 RFO step: Lambda=-3.32008678D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. RFO-DIIS uses 7 points instead of 10 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.16308 0.00000 0.00000 0.83692 0.00000 En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00840930 RMS(Int)= 0.00001121 Iteration 2 RMS(Cart)= 0.00002099 RMS(Int)= 0.00000005 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66941 -0.00000 -0.00057 0.00000 -0.00057 2.66884 R2 2.66950 -0.00003 -0.00031 0.00000 -0.00031 2.66919 R3 2.83571 0.00001 -0.00037 0.00000 -0.00037 2.83535 R4 2.66943 0.00001 0.00005 0.00000 0.00005 2.66948 R5 2.83572 0.00000 -0.00037 0.00000 -0.00037 2.83535 R6 2.66943 0.00001 0.00003 0.00000 0.00003 2.66947 R7 2.83572 0.00001 -0.00000 0.00000 -0.00000 2.83571 R8 2.66946 -0.00004 -0.00043 0.00000 -0.00043 2.66903 R9 2.83572 0.00001 -0.00034 0.00000 -0.00034 2.83538 R10 2.66947 -0.00002 -0.00011 0.00000 -0.00011 2.66936 R11 2.83573 -0.00001 -0.00033 0.00000 -0.00033 2.83540 R12 2.83572 -0.00000 0.00007 0.00000 0.00007 2.83579 R13 2.65013 -0.00000 0.00019 0.00000 0.00019 2.65032 R14 2.65014 -0.00001 0.00022 0.00000 0.00022 2.65036 R15 2.63569 0.00000 0.00002 0.00000 0.00002 2.63570 R16 2.05280 -0.00001 0.00013 0.00000 0.00013 2.05293 R17 2.63757 -0.00001 -0.00009 0.00000 -0.00009 2.63748 R18 2.05411 0.00000 0.00003 0.00000 0.00003 2.05414 R19 2.63756 -0.00000 -0.00006 0.00000 -0.00006 2.63751 R20 2.05382 0.00000 0.00000 0.00000 0.00000 2.05382 R21 2.63569 0.00000 -0.00003 0.00000 -0.00003 2.63566 R22 2.05411 0.00000 0.00001 0.00000 0.00001 2.05412 R23 2.05278 0.00000 0.00028 0.00000 0.00028 2.05306 R24 2.65018 -0.00002 0.00015 0.00000 0.00015 2.65033 R25 2.65016 -0.00001 0.00006 0.00000 0.00006 2.65023 R26 2.63570 0.00000 0.00005 0.00000 0.00005 2.63575 R27 2.05280 -0.00000 0.00037 0.00000 0.00037 2.05317 R28 2.63754 0.00000 0.00002 0.00000 0.00002 2.63756 R29 2.05410 0.00000 -0.00000 0.00000 -0.00000 2.05410 R30 2.63756 -0.00000 -0.00005 0.00000 -0.00005 2.63750 R31 2.05381 0.00000 0.00001 0.00000 0.00001 2.05383 R32 2.63569 -0.00000 -0.00016 0.00000 -0.00016 2.63553 R33 2.05411 0.00000 0.00000 0.00000 0.00000 2.05411 R34 2.05279 -0.00000 0.00000 0.00000 0.00000 2.05280 R35 2.65013 0.00001 0.00042 0.00000 0.00042 2.65055 R36 2.65013 0.00001 0.00033 0.00000 0.00033 2.65046 R37 2.63570 0.00000 -0.00009 0.00000 -0.00009 2.63561 R38 2.05280 -0.00000 0.00026 0.00000 0.00026 2.05306 R39 2.63757 -0.00002 -0.00020 0.00000 -0.00020 2.63737 R40 2.05410 0.00000 -0.00001 0.00000 -0.00001 2.05409 R41 2.63756 -0.00001 -0.00010 0.00000 -0.00010 2.63746 R42 2.05382 0.00000 0.00002 0.00000 0.00002 2.05384 R43 2.63569 0.00000 0.00001 0.00000 0.00001 2.63570 R44 2.05410 0.00000 -0.00001 0.00000 -0.00001 2.05410 R45 2.05280 -0.00001 0.00003 0.00000 0.00003 2.05283 R46 2.65014 -0.00001 0.00041 0.00000 0.00041 2.65054 R47 2.65013 -0.00000 0.00040 0.00000 0.00040 2.65053 R48 2.63569 0.00000 -0.00003 0.00000 -0.00003 2.63566 R49 2.05280 -0.00001 0.00006 0.00000 0.00006 2.05286 R50 2.63757 -0.00001 -0.00012 0.00000 -0.00012 2.63745 R51 2.05411 0.00000 0.00003 0.00000 0.00003 2.05414 R52 2.63756 -0.00001 -0.00002 0.00000 -0.00002 2.63754 R53 2.05382 0.00000 0.00001 0.00000 0.00001 2.05382 R54 2.63570 0.00000 -0.00012 0.00000 -0.00012 2.63558 R55 2.05411 0.00000 0.00000 0.00000 0.00000 2.05411 R56 2.05279 -0.00000 0.00014 0.00000 0.00014 2.05293 R57 2.65015 -0.00000 0.00005 0.00000 0.00005 2.65019 R58 2.65016 -0.00001 0.00040 0.00000 0.00040 2.65056 R59 2.63569 -0.00000 -0.00007 0.00000 -0.00007 2.63562 R60 2.05280 -0.00000 0.00001 0.00000 0.00001 2.05281 R61 2.63756 -0.00000 -0.00016 0.00000 -0.00016 2.63740 R62 2.05411 0.00000 -0.00001 0.00000 -0.00001 2.05410 R63 2.63755 -0.00000 0.00019 0.00000 0.00019 2.63774 R64 2.05381 0.00000 0.00003 0.00000 0.00003 2.05384 R65 2.63570 0.00000 -0.00010 0.00000 -0.00010 2.63559 R66 2.05410 0.00000 -0.00003 0.00000 -0.00003 2.05408 R67 2.05281 -0.00001 0.00031 0.00000 0.00031 2.05312 R68 2.65014 0.00000 0.00020 0.00000 0.00020 2.65035 R69 2.65012 0.00002 0.00039 0.00000 0.00039 2.65051 R70 2.63568 0.00001 0.00008 0.00000 0.00008 2.63576 R71 2.05279 -0.00000 0.00001 0.00000 0.00001 2.05280 R72 2.63756 -0.00001 -0.00019 0.00000 -0.00019 2.63738 R73 2.05410 0.00000 -0.00001 0.00000 -0.00001 2.05409 R74 2.63757 -0.00001 -0.00014 0.00000 -0.00014 2.63743 R75 2.05382 0.00000 0.00002 0.00000 0.00002 2.05384 R76 2.63571 -0.00000 -0.00016 0.00000 -0.00016 2.63555 R77 2.05410 0.00000 0.00000 0.00000 0.00000 2.05410 R78 2.05280 -0.00000 0.00029 0.00000 0.00029 2.05309 A1 2.09444 -0.00001 -0.00019 0.00000 -0.00019 2.09425 A2 2.09425 0.00004 0.00065 0.00000 0.00065 2.09490 A3 2.09449 -0.00004 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0.00000 -0.00003 0.00000 -0.00003 -0.00495 D190 3.13295 0.00000 -0.00096 0.00000 -0.00096 3.13200 D191 3.13914 0.00000 0.00022 0.00000 0.00022 3.13937 D192 -0.00616 0.00000 -0.00071 0.00000 -0.00071 -0.00687 Item Value Threshold Converged? Maximum Force 0.000045 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.034217 0.001800 NO RMS Displacement 0.008412 0.001200 NO Predicted change in Energy=-4.160955D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C42H30 Framework group C1[X(C42H30)] Deg. of freedom 210 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.988809 -1.008275 -0.001210 2 6 0 -1.368015 0.352153 -0.001428 3 6 0 -0.379701 1.361489 -0.001006 4 6 0 0.988418 1.009713 0.000623 5 6 0 1.367627 -0.350820 0.001123 6 6 0 0.379187 -1.359941 -0.000840 7 6 0 0.782789 -2.805279 -0.004362 8 6 0 1.418058 -3.370332 -1.119766 9 6 0 1.791640 -4.714113 -1.125134 10 6 0 1.540241 -5.517108 -0.011602 11 6 0 0.910541 -4.966238 1.105547 12 6 0 0.533740 -3.623372 1.107275 13 1 0 0.036381 -3.203615 1.977203 14 1 0 0.709971 -5.582664 1.978098 15 1 0 1.832638 -6.563867 -0.014476 16 1 0 2.281404 -5.133073 -2.000451 17 1 0 1.624181 -2.749330 -1.986977 18 6 0 2.820577 -0.725275 0.000839 19 6 0 3.630841 -0.461599 -1.113133 20 6 0 4.980678 -0.812803 -1.114449 21 6 0 5.546681 -1.429352 0.002507 22 6 0 4.751487 -1.694891 1.118371 23 6 0 3.400628 -1.348110 1.115495 24 1 0 2.785942 -1.564882 1.984519 25 1 0 5.182233 -2.174323 1.993670 26 1 0 6.599092 -1.700738 0.003302 27 1 0 5.590868 -0.601355 -1.988799 28 1 0 3.198928 0.025868 -1.982782 29 6 0 2.038949 2.080992 0.002784 30 6 0 2.865406 2.272708 1.119712 31 6 0 3.841664 3.268752 1.124250 32 6 0 4.013870 4.088097 0.007638 33 6 0 3.199871 3.905708 -1.111323 34 6 0 2.219578 2.913558 -1.111393 35 1 0 1.584744 2.782538 -1.983111 36 1 0 3.325458 4.538133 -1.986421 37 1 0 4.776061 4.862882 0.009556 38 1 0 4.469993 3.402323 2.001109 39 1 0 2.743865 1.633057 1.989430 40 6 0 -0.783232 2.806806 -0.002905 41 6 0 -1.419646 3.372847 -1.117303 42 6 0 -1.792369 4.716847 -1.121806 43 6 0 -1.539177 5.519353 -0.008342 44 6 0 -0.908372 4.967671 1.107806 45 6 0 -0.532340 3.624631 1.108627 46 1 0 -0.033812 3.204727 1.977731 47 1 0 -0.706342 5.583632 1.980339 48 1 0 -1.830983 6.566281 -0.010470 49 1 0 -2.282535 5.136438 -1.996594 50 1 0 -1.626568 2.752805 -1.984961 51 6 0 -2.821355 0.724996 -0.001590 52 6 0 -3.402264 1.346253 1.113477 53 6 0 -4.753729 1.690855 1.117006 54 6 0 -5.548790 1.424583 0.001289 55 6 0 -4.981973 0.809792 -1.116338 56 6 0 -3.631635 0.460848 -1.115593 57 1 0 -3.199255 -0.025247 -1.985747 58 1 0 -5.592141 0.597835 -1.990567 59 1 0 -6.601715 1.694000 0.002648 60 1 0 -5.185001 2.169218 1.992622 61 1 0 -2.787703 1.564107 1.982330 62 6 0 -2.038499 -2.080345 0.002935 63 6 0 -2.220293 -2.913265 -1.110713 64 6 0 -3.199993 -3.906042 -1.108804 65 6 0 -4.012153 -4.088547 0.011418 66 6 0 -3.838300 -3.269167 1.127786 67 6 0 -2.862420 -2.272811 1.121579 68 1 0 -2.739384 -1.633274 1.991189 69 1 0 -4.465024 -3.403052 2.005753 70 1 0 -4.774062 -4.863603 0.014695 71 1 0 -3.326636 -4.538677 -1.983595 72 1 0 -1.587030 -2.781946 -1.983510 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0971373 0.0970862 0.0531965 Standard basis: 6-31G(d) (6D, 7F) There are 690 symmetry adapted cartesian basis functions of A symmetry. There are 690 symmetry adapted basis functions of A symmetry. 690 basis functions, 1296 primitive gaussians, 690 cartesian basis functions 141 alpha electrons 141 beta electrons nuclear repulsion energy 4602.4463702271 Hartrees. NAtoms= 72 NActive= 72 NUniq= 72 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 690 RedAO= T EigKep= 1.37D-04 NBF= 690 NBsUse= 690 1.00D-06 EigRej= -1.00D+00 NBFU= 690 Initial guess from the checkpoint file: "/scratch/webmo-5066/610743/Gau-11051.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.887507 -0.000004 -0.000049 0.460793 Ang= -54.88 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1618.55042461 A.U. after 9 cycles NFock= 9 Conv=0.79D-08 -V/T= 2.0099 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000121058 -0.000233897 -0.000254644 2 6 -0.000096308 0.000155648 0.000153347 3 6 -0.000027469 0.000007060 0.000015853 4 6 -0.000066623 -0.000017574 0.000191029 5 6 0.000024372 0.000296963 -0.000214409 6 6 0.000088865 0.000040204 -0.000080517 7 6 -0.000061797 -0.000090800 -0.000028420 8 6 0.000044760 -0.000017833 0.000023607 9 6 -0.000057268 0.000043446 -0.000009526 10 6 -0.000006092 -0.000005446 -0.000035538 11 6 0.000082679 -0.000017759 -0.000009441 12 6 -0.000107430 -0.000004191 0.000062680 13 1 0.000100119 0.000088467 -0.000047784 14 1 -0.000006160 -0.000000113 0.000023619 15 1 -0.000000196 -0.000004862 -0.000005027 16 1 0.000005016 0.000005822 0.000026216 17 1 -0.000060250 -0.000053327 -0.000007138 18 6 0.000144926 -0.000128232 -0.000002166 19 6 -0.000067796 0.000055615 0.000073656 20 6 -0.000007480 -0.000033096 0.000052419 21 6 0.000018714 0.000035000 -0.000049813 22 6 0.000098008 -0.000019778 0.000046037 23 6 0.000010713 0.000001617 -0.000009294 24 1 -0.000003974 0.000019580 0.000018592 25 1 -0.000028108 0.000003765 -0.000018376 26 1 -0.000005891 0.000004376 -0.000011713 27 1 -0.000009383 0.000009776 -0.000004049 28 1 0.000006576 -0.000131110 -0.000073560 29 6 0.000258923 -0.000106453 0.000041962 30 6 -0.000000455 0.000002078 -0.000026920 31 6 0.000023031 -0.000014265 -0.000011620 32 6 0.000053514 0.000033495 0.000093553 33 6 -0.000051225 -0.000039880 0.000026375 34 6 -0.000045458 -0.000015590 -0.000147187 35 1 -0.000050590 -0.000042386 -0.000004046 36 1 -0.000013699 0.000003906 0.000007467 37 1 0.000006613 0.000002127 -0.000016797 38 1 0.000002277 -0.000011099 -0.000011955 39 1 -0.000076322 0.000135844 0.000029047 40 6 0.000068455 0.000065475 0.000136917 41 6 0.000003711 -0.000047005 -0.000041832 42 6 0.000071234 0.000032099 0.000009499 43 6 0.000000090 -0.000021463 0.000028006 44 6 -0.000111340 0.000024766 0.000052115 45 6 0.000094479 -0.000004981 -0.000136467 46 1 -0.000095417 0.000068933 -0.000026340 47 1 0.000011597 -0.000009423 -0.000020372 48 1 0.000005276 -0.000001862 0.000002629 49 1 -0.000018275 -0.000006236 -0.000023632 50 1 0.000017623 -0.000067269 -0.000017745 51 6 -0.000192770 0.000002064 0.000157529 52 6 0.000026516 -0.000017043 0.000080301 53 6 -0.000071283 -0.000006751 -0.000066510 54 6 -0.000016163 0.000104240 0.000002944 55 6 -0.000067717 -0.000113945 0.000022606 56 6 0.000163819 -0.000027214 -0.000118835 57 1 -0.000003300 -0.000094179 0.000087302 58 1 0.000016897 0.000021181 -0.000002044 59 1 0.000014857 0.000016512 0.000010460 60 1 0.000033316 -0.000005919 0.000010540 61 1 0.000002790 0.000004696 -0.000051648 62 6 -0.000272476 0.000024473 0.000014384 63 6 -0.000025006 0.000038205 0.000152054 64 6 0.000074048 -0.000012793 -0.000007767 65 6 -0.000057232 -0.000036534 -0.000099330 66 6 -0.000044485 -0.000009581 -0.000022467 67 6 -0.000001644 0.000027312 0.000089279 68 1 0.000081501 0.000125628 -0.000056705 69 1 0.000001138 -0.000005393 0.000011092 70 1 -0.000006002 0.000011695 0.000013346 71 1 0.000009229 -0.000001279 -0.000011657 72 1 0.000046345 -0.000035505 0.000016830 ------------------------------------------------------------------- Cartesian Forces: Max 0.000296963 RMS 0.000072778 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000241152 RMS 0.000055635 Search for a local minimum. Step number 70 out of a maximum of 406 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 19 20 21 22 23 24 25 26 27 29 30 31 32 33 28 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 DE= -1.48D-05 DEPred=-4.16D-06 R= 3.57D+00 TightC=F SS= 1.41D+00 RLast= 2.64D-02 DXNew= 8.4090D-02 7.9080D-02 Trust test= 3.57D+00 RLast= 2.64D-02 DXMaxT set to 7.91D-02 ITU= 1 1 -1 -1 1 1 -1 -1 1 -1 -1 1 -1 1 1 1 -1 -1 -1 -1 ITU= 1 -1 1 -1 1 -1 -1 1 1 -1 -1 1 -1 1 -1 1 0 1 -1 1 ITU= -1 -1 1 1 -1 -1 1 0 1 0 1 -1 1 -1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00139 0.00362 0.00624 0.00730 0.00909 Eigenvalues --- 0.01021 0.01132 0.01539 0.01641 0.01792 Eigenvalues --- 0.01958 0.02082 0.02277 0.02382 0.02401 Eigenvalues --- 0.02546 0.02576 0.02665 0.02681 0.02718 Eigenvalues --- 0.02745 0.02748 0.02762 0.02766 0.02778 Eigenvalues --- 0.02784 0.02789 0.02798 0.02802 0.02806 Eigenvalues --- 0.02808 0.02818 0.02823 0.02829 0.02833 Eigenvalues --- 0.02837 0.02840 0.02843 0.02849 0.02854 Eigenvalues --- 0.02861 0.02863 0.02864 0.02865 0.02867 Eigenvalues --- 0.02868 0.02870 0.02871 0.02871 0.02875 Eigenvalues --- 0.02877 0.02879 0.02881 0.02883 0.02887 Eigenvalues --- 0.02889 0.02893 0.02898 0.02902 0.02923 Eigenvalues --- 0.02941 0.02944 0.02979 0.03054 0.03103 Eigenvalues --- 0.03183 0.03337 0.03522 0.04058 0.14080 Eigenvalues --- 0.14595 0.15147 0.15325 0.15422 0.15496 Eigenvalues --- 0.15777 0.15854 0.15908 0.15940 0.15971 Eigenvalues --- 0.15983 0.15989 0.15994 0.15997 0.15999 Eigenvalues --- 0.16000 0.16000 0.16001 0.16001 0.16002 Eigenvalues --- 0.16003 0.16004 0.16009 0.16015 0.16035 Eigenvalues --- 0.16055 0.16088 0.16130 0.16296 0.17326 Eigenvalues --- 0.17677 0.19574 0.20286 0.21230 0.21673 Eigenvalues --- 0.21730 0.21893 0.21916 0.21987 0.21991 Eigenvalues --- 0.21997 0.22007 0.22021 0.22122 0.22196 Eigenvalues --- 0.22378 0.22635 0.23089 0.23319 0.23431 Eigenvalues --- 0.23571 0.23693 0.24440 0.24780 0.25010 Eigenvalues --- 0.25078 0.25290 0.25987 0.28010 0.32115 Eigenvalues --- 0.33076 0.33132 0.33151 0.33163 0.33182 Eigenvalues --- 0.33198 0.33232 0.33247 0.33254 0.33261 Eigenvalues --- 0.33265 0.33269 0.33274 0.33277 0.33279 Eigenvalues --- 0.33285 0.33287 0.33294 0.33296 0.33330 Eigenvalues --- 0.33335 0.33344 0.33392 0.33487 0.33519 Eigenvalues --- 0.33551 0.33845 0.34048 0.34865 0.36051 Eigenvalues --- 0.37660 0.39589 0.42210 0.44375 0.46788 Eigenvalues --- 0.48800 0.49425 0.49511 0.49681 0.49972 Eigenvalues --- 0.50093 0.50166 0.50197 0.50366 0.50388 Eigenvalues --- 0.50735 0.51162 0.51631 0.52055 0.52217 Eigenvalues --- 0.52566 0.52782 0.53610 0.54255 0.54725 Eigenvalues --- 0.55169 0.55400 0.55446 0.55721 0.55928 Eigenvalues --- 0.56063 0.56213 0.56275 0.56310 0.56461 Eigenvalues --- 0.56525 0.56642 0.56686 0.56727 0.56755 Eigenvalues --- 0.56864 0.56916 0.57125 0.57133 0.57325 Eigenvalues --- 0.57374 0.57545 0.58613 0.59278 0.63340 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 70 69 68 67 66 65 64 63 62 61 RFO step: Lambda=-1.24314721D-05. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. RFO-DIIS uses 7 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.96005 0.74231 0.23686 -0.18062 -0.60030 RFO-DIIS coefs: -0.20947 0.05117 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00841808 RMS(Int)= 0.00001190 Iteration 2 RMS(Cart)= 0.00002178 RMS(Int)= 0.00000070 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000070 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66884 0.00024 0.00059 -0.00002 0.00057 2.66941 R2 2.66919 0.00021 0.00027 -0.00001 0.00026 2.66945 R3 2.83535 0.00013 0.00036 0.00001 0.00038 2.83572 R4 2.66948 0.00003 -0.00005 -0.00001 -0.00005 2.66943 R5 2.83535 0.00013 0.00036 0.00002 0.00038 2.83573 R6 2.66947 0.00005 -0.00004 0.00006 0.00002 2.66949 R7 2.83571 -0.00003 -0.00002 0.00005 0.00003 2.83575 R8 2.66903 0.00018 0.00042 -0.00004 0.00038 2.66941 R9 2.83538 0.00008 0.00032 0.00004 0.00036 2.83574 R10 2.66936 0.00016 0.00007 -0.00003 0.00005 2.66941 R11 2.83540 0.00014 0.00031 0.00002 0.00034 2.83573 R12 2.83579 0.00002 -0.00010 0.00003 -0.00007 2.83573 R13 2.65032 -0.00006 -0.00020 -0.00001 -0.00021 2.65011 R14 2.65036 -0.00009 -0.00021 -0.00004 -0.00025 2.65012 R15 2.63570 -0.00000 -0.00002 0.00002 0.00000 2.63571 R16 2.05293 -0.00007 -0.00013 0.00003 -0.00010 2.05283 R17 2.63748 0.00002 0.00008 -0.00000 0.00008 2.63756 R18 2.05414 -0.00001 -0.00003 0.00001 -0.00002 2.05411 R19 2.63751 0.00002 0.00005 0.00000 0.00005 2.63756 R20 2.05382 0.00001 -0.00001 0.00001 0.00000 2.05382 R21 2.63566 0.00001 0.00004 -0.00002 0.00002 2.63568 R22 2.05412 -0.00001 -0.00002 0.00001 -0.00001 2.05411 R23 2.05306 -0.00013 -0.00029 0.00003 -0.00026 2.05280 R24 2.65033 -0.00010 -0.00017 -0.00001 -0.00018 2.65014 R25 2.65023 0.00000 -0.00009 0.00000 -0.00009 2.65014 R26 2.63575 -0.00002 -0.00006 -0.00000 -0.00006 2.63569 R27 2.05317 -0.00015 -0.00038 0.00002 -0.00036 2.05281 R28 2.63756 -0.00001 -0.00002 0.00000 -0.00001 2.63755 R29 2.05410 0.00000 0.00000 0.00001 0.00001 2.05411 R30 2.63750 0.00001 0.00006 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0.00096 0.00003 0.00099 3.13913 D120 -0.00563 -0.00002 -0.00052 -0.00007 -0.00059 -0.00622 D121 -3.13885 -0.00000 -0.00042 -0.00013 -0.00054 -3.13939 D122 0.00656 -0.00001 -0.00057 -0.00002 -0.00059 0.00597 D123 0.00181 0.00001 0.00061 -0.00010 0.00051 0.00232 D124 -3.13597 0.00000 0.00046 0.00001 0.00047 -3.13550 D125 -3.14051 0.00004 0.00137 0.00011 0.00148 -3.13902 D126 0.00675 -0.00002 -0.00060 0.00012 -0.00047 0.00628 D127 0.00203 0.00002 0.00034 0.00008 0.00042 0.00245 D128 -3.13390 -0.00004 -0.00163 0.00010 -0.00153 -3.13543 D129 -0.00389 -0.00003 -0.00090 0.00002 -0.00089 -0.00477 D130 3.13916 -0.00000 -0.00007 0.00011 0.00003 3.13919 D131 3.13388 -0.00002 -0.00075 -0.00009 -0.00084 3.13303 D132 -0.00627 0.00001 0.00008 -0.00001 0.00008 -0.00619 D133 0.00210 0.00001 0.00023 0.00009 0.00032 0.00241 D134 -3.13964 0.00002 0.00041 0.00001 0.00043 -3.13921 D135 -3.14095 -0.00002 -0.00060 -0.00000 -0.00061 -3.14156 D136 0.00050 -0.00001 -0.00042 -0.00008 -0.00050 -0.00000 D137 0.00171 0.00002 0.00072 -0.00010 0.00061 0.00232 D138 3.14156 0.00000 0.00007 -0.00011 -0.00004 3.14152 D139 -3.13974 0.00002 0.00053 -0.00003 0.00050 -3.13923 D140 0.00011 -0.00000 -0.00011 -0.00003 -0.00015 -0.00004 D141 -0.00380 -0.00004 -0.00101 0.00002 -0.00099 -0.00479 D142 3.13210 0.00002 0.00097 0.00001 0.00097 3.13307 D143 3.13953 -0.00002 -0.00037 0.00002 -0.00034 3.13918 D144 -0.00775 0.00004 0.00161 0.00001 0.00162 -0.00614 D145 -3.13885 -0.00000 -0.00050 0.00007 -0.00043 -3.13928 D146 0.00720 -0.00002 -0.00133 0.00018 -0.00114 0.00606 D147 0.00252 -0.00000 -0.00019 0.00007 -0.00012 0.00240 D148 -3.13461 -0.00002 -0.00102 0.00019 -0.00083 -3.13544 D149 -3.13951 0.00001 0.00050 -0.00008 0.00042 -3.13909 D150 0.00608 -0.00001 0.00021 -0.00013 0.00008 0.00616 D151 0.00230 0.00001 0.00019 -0.00009 0.00011 0.00241 D152 -3.13529 -0.00001 -0.00010 -0.00013 -0.00024 -3.13553 D153 -0.00441 -0.00001 -0.00040 -0.00002 -0.00043 -0.00484 D154 3.13859 0.00001 0.00047 0.00011 0.00057 3.13916 D155 3.13271 0.00000 0.00042 -0.00014 0.00028 3.13299 D156 -0.00748 0.00003 0.00129 -0.00001 0.00129 -0.00620 D157 0.00144 0.00003 0.00099 -0.00001 0.00098 0.00242 D158 -3.14014 0.00002 0.00096 -0.00002 0.00095 -3.13919 D159 -3.14156 0.00000 0.00012 -0.00014 -0.00003 -3.14159 D160 0.00004 -0.00000 0.00009 -0.00015 -0.00006 -0.00002 D161 0.00334 -0.00002 -0.00099 -0.00000 -0.00099 0.00235 D162 3.14155 0.00000 -0.00005 0.00004 -0.00000 3.14154 D163 -3.13826 -0.00002 -0.00096 0.00000 -0.00096 -3.13922 D164 -0.00006 0.00000 -0.00001 0.00005 0.00003 -0.00003 D165 -0.00525 0.00001 0.00040 0.00005 0.00045 -0.00480 D166 3.13232 0.00002 0.00070 0.00010 0.00080 3.13312 D167 3.13971 -0.00002 -0.00054 0.00001 -0.00053 3.13918 D168 -0.00590 -0.00001 -0.00024 0.00006 -0.00019 -0.00609 D169 -3.13675 -0.00006 -0.00247 0.00007 -0.00240 -3.13915 D170 0.00681 -0.00001 -0.00081 0.00013 -0.00068 0.00614 D171 0.00422 -0.00005 -0.00176 0.00001 -0.00174 0.00248 D172 -3.13540 0.00000 -0.00010 0.00008 -0.00002 -3.13542 D173 -3.14103 0.00005 0.00198 -0.00012 0.00186 -3.13918 D174 0.00519 0.00002 0.00098 -0.00006 0.00091 0.00610 D175 0.00118 0.00003 0.00127 -0.00007 0.00120 0.00238 D176 -3.13579 0.00001 0.00026 -0.00001 0.00026 -3.13553 D177 -0.00587 0.00003 0.00095 0.00004 0.00099 -0.00489 D178 3.13798 0.00003 0.00116 -0.00005 0.00112 3.13910 D179 3.13374 -0.00002 -0.00072 -0.00003 -0.00074 3.13300 D180 -0.00559 -0.00002 -0.00051 -0.00011 -0.00061 -0.00620 D181 0.00205 0.00001 0.00038 -0.00004 0.00034 0.00239 D182 -3.13882 -0.00001 -0.00032 -0.00005 -0.00038 -3.13919 D183 3.14137 0.00000 0.00017 0.00005 0.00022 3.14158 D184 0.00050 -0.00002 -0.00053 0.00003 -0.00050 -0.00000 D185 0.00331 -0.00002 -0.00087 -0.00002 -0.00088 0.00243 D186 -3.14102 -0.00001 -0.00060 0.00004 -0.00056 -3.14158 D187 -3.13901 -0.00000 -0.00016 0.00000 -0.00016 -3.13917 D188 -0.00016 0.00001 0.00010 0.00006 0.00016 0.00000 D189 -0.00495 0.00000 0.00003 0.00007 0.00010 -0.00485 D190 3.13200 0.00003 0.00103 0.00001 0.00104 3.13304 D191 3.13937 -0.00001 -0.00023 0.00001 -0.00022 3.13914 D192 -0.00687 0.00002 0.00077 -0.00005 0.00072 -0.00615 Item Value Threshold Converged? Maximum Force 0.000241 0.000450 YES RMS Force 0.000056 0.000300 YES Maximum Displacement 0.034009 0.001800 NO RMS Displacement 0.008417 0.001200 NO Predicted change in Energy=-6.151168D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C42H30 Framework group C1[X(C42H30)] Deg. of freedom 210 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.816985 -1.152371 -0.000024 2 6 0 -1.406495 0.131331 -0.000187 3 6 0 -0.589569 1.283752 0.000182 4 6 0 0.816949 1.152469 0.000008 5 6 0 1.406450 -0.131237 -0.000119 6 6 0 0.589516 -1.283638 0.000167 7 6 0 1.215737 -2.647328 0.000849 8 6 0 1.927890 -3.111036 -1.114713 9 6 0 2.508084 -4.379389 -1.115877 10 6 0 2.391024 -5.205896 0.002719 11 6 0 1.687053 -4.754896 1.120353 12 6 0 1.102848 -3.488405 1.117325 13 1 0 0.549690 -3.146908 1.987634 14 1 0 1.589610 -5.390295 1.996890 15 1 0 2.844720 -6.193505 0.003450 16 1 0 3.054067 -4.720514 -1.991710 17 1 0 2.029739 -2.469974 -1.985767 18 6 0 2.900567 -0.270638 -0.000988 19 6 0 3.656651 0.113853 -1.117777 20 6 0 5.045149 -0.017972 -1.120947 21 6 0 5.704030 -0.532235 -0.003149 22 6 0 4.963109 -0.915819 1.115757 23 6 0 3.574181 -0.788485 1.114709 24 1 0 3.003202 -1.096457 1.986017 25 1 0 5.465945 -1.317509 1.991741 26 1 0 6.786164 -0.633221 -0.003985 27 1 0 5.612283 0.283916 -1.997740 28 1 0 3.151145 0.522255 -1.988248 29 6 0 1.684872 2.376619 0.000142 30 6 0 2.470656 2.699436 1.115962 31 6 0 3.275479 3.838555 1.118217 32 6 0 3.313377 4.673520 0.000423 33 6 0 2.538154 4.361615 -1.117524 34 6 0 1.729616 3.225143 -1.115536 35 1 0 1.122756 2.992843 -1.986040 36 1 0 2.560029 5.004877 -1.993468 37 1 0 3.941995 5.560117 0.000534 38 1 0 3.875151 4.071936 1.994270 39 1 0 2.452184 2.049778 1.986390 40 6 0 -1.215865 2.647420 0.000918 41 6 0 -1.927965 3.111124 -1.114691 42 6 0 -2.508184 4.379461 -1.115884 43 6 0 -2.391244 5.205951 0.002740 44 6 0 -1.687366 4.754945 1.120429 45 6 0 -1.103102 3.488481 1.117413 46 1 0 -0.549966 3.147017 1.987738 47 1 0 -1.590016 5.390328 1.996989 48 1 0 -2.844959 6.193552 0.003446 49 1 0 -3.054087 4.720593 -1.991764 50 1 0 -2.029744 2.470074 -1.985753 51 6 0 -2.900616 0.270663 -0.001038 52 6 0 -3.574233 0.788459 1.114667 53 6 0 -4.963173 0.915740 1.115727 54 6 0 -5.704084 0.532148 -0.003178 55 6 0 -5.045189 0.017956 -1.121012 56 6 0 -3.656694 -0.113804 -1.117850 57 1 0 -3.151160 -0.522143 -1.988336 58 1 0 -5.612326 -0.283940 -1.997799 59 1 0 -6.786223 0.633087 -0.004002 60 1 0 -5.466019 1.317416 1.991711 61 1 0 -3.003258 1.096485 1.985965 62 6 0 -1.684769 -2.376606 0.000150 63 6 0 -1.729413 -3.225146 -1.115523 64 6 0 -2.537839 -4.361699 -1.117515 65 6 0 -3.313022 -4.673687 0.000435 66 6 0 -3.275174 -3.838741 1.118245 67 6 0 -2.470461 -2.699549 1.115999 68 1 0 -2.452021 -2.049921 1.986452 69 1 0 -3.874803 -4.072201 1.994309 70 1 0 -3.941545 -5.560350 0.000552 71 1 0 -2.559661 -5.004953 -1.993466 72 1 0 -1.122590 -2.992760 -1.986036 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0971007 0.0970939 0.0532017 Standard basis: 6-31G(d) (6D, 7F) There are 690 symmetry adapted cartesian basis functions of A symmetry. There are 690 symmetry adapted basis functions of A symmetry. 690 basis functions, 1296 primitive gaussians, 690 cartesian basis functions 141 alpha electrons 141 beta electrons nuclear repulsion energy 4602.1306983456 Hartrees. NAtoms= 72 NActive= 72 NUniq= 72 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 690 RedAO= T EigKep= 1.37D-04 NBF= 690 NBsUse= 690 1.00D-06 EigRej= -1.00D+00 NBFU= 690 Initial guess from the checkpoint file: "/scratch/webmo-5066/610743/Gau-11051.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.996850 0.000014 0.000043 -0.079308 Ang= 9.10 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1618.55041448 A.U. after 9 cycles NFock= 9 Conv=0.79D-08 -V/T= 2.0099 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000029198 -0.000024890 -0.000017929 2 6 -0.000001465 -0.000003710 0.000009147 3 6 0.000020724 0.000005373 -0.000007437 4 6 -0.000027314 -0.000015333 0.000027233 5 6 -0.000000627 0.000004501 -0.000013707 6 6 -0.000017985 0.000008804 -0.000001165 7 6 0.000019948 0.000011532 0.000035799 8 6 0.000019374 0.000009649 -0.000008186 9 6 -0.000007521 -0.000000124 -0.000005300 10 6 -0.000002958 0.000000444 0.000004121 11 6 0.000003431 0.000004705 -0.000005349 12 6 -0.000007494 -0.000013939 -0.000009530 13 1 0.000005758 -0.000003546 -0.000007849 14 1 0.000001936 -0.000000153 -0.000001628 15 1 0.000000058 -0.000000398 0.000000685 16 1 -0.000001856 -0.000000674 0.000000245 17 1 -0.000009985 -0.000011174 -0.000009835 18 6 0.000002320 -0.000000994 -0.000003007 19 6 -0.000000973 0.000006124 0.000008331 20 6 0.000007859 0.000004920 -0.000004535 21 6 0.000001846 0.000001160 0.000002494 22 6 -0.000001213 0.000004745 -0.000001671 23 6 -0.000014071 -0.000008358 -0.000002385 24 1 0.000001489 0.000000191 0.000001087 25 1 -0.000002057 0.000000539 0.000000727 26 1 -0.000000183 0.000001224 0.000000317 27 1 0.000001193 0.000000468 0.000001286 28 1 0.000000448 -0.000006748 -0.000007687 29 6 0.000005973 0.000008193 0.000007632 30 6 0.000002179 -0.000007117 0.000008630 31 6 0.000001537 -0.000006518 0.000002767 32 6 -0.000001585 -0.000003131 -0.000000307 33 6 0.000008540 -0.000005793 -0.000001802 34 6 -0.000023222 0.000007241 -0.000002652 35 1 -0.000002497 -0.000000199 -0.000004179 36 1 -0.000001338 0.000000571 -0.000001728 37 1 -0.000001573 -0.000000734 0.000001498 38 1 -0.000000308 -0.000000174 -0.000001208 39 1 -0.000002379 0.000010566 0.000000447 40 6 -0.000012896 0.000016562 -0.000044394 41 6 -0.000014845 0.000006757 0.000005198 42 6 0.000007239 -0.000000719 0.000007670 43 6 0.000002243 -0.000001931 -0.000003754 44 6 -0.000001909 0.000010355 0.000004357 45 6 0.000010643 -0.000009926 0.000010354 46 1 -0.000005772 -0.000006875 0.000004764 47 1 -0.000001860 0.000000456 0.000001479 48 1 -0.000000536 -0.000000680 -0.000000930 49 1 0.000001013 -0.000001173 0.000000298 50 1 0.000008731 -0.000005311 0.000009101 51 6 0.000001363 0.000010048 0.000004141 52 6 0.000009260 -0.000014968 0.000014796 53 6 0.000006036 0.000003876 -0.000001527 54 6 -0.000002080 0.000005731 -0.000004213 55 6 -0.000012873 0.000000508 0.000007332 56 6 0.000007805 -0.000000687 -0.000016538 57 1 -0.000002020 -0.000004272 0.000009651 58 1 -0.000000159 0.000001237 -0.000001143 59 1 0.000000581 0.000001099 -0.000000959 60 1 0.000001758 -0.000000591 -0.000001618 61 1 -0.000004862 0.000002470 -0.000003824 62 6 -0.000016135 0.000013239 -0.000005454 63 6 0.000019068 0.000009600 0.000007419 64 6 -0.000005558 -0.000002620 0.000003347 65 6 0.000001259 -0.000006266 0.000000396 66 6 -0.000004337 -0.000007889 -0.000003074 67 6 -0.000002580 -0.000005763 0.000000949 68 1 0.000003459 0.000011309 -0.000002395 69 1 0.000000686 0.000000075 0.000000772 70 1 0.000000930 -0.000000473 -0.000000665 71 1 0.000001610 0.000000685 0.000001095 72 1 -0.000000471 -0.000001110 0.000003997 ------------------------------------------------------------------- Cartesian Forces: Max 0.000044394 RMS 0.000008702 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000035655 RMS 0.000006623 Search for a local minimum. Step number 71 out of a maximum of 406 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 19 20 21 22 23 24 25 26 27 29 30 31 32 33 28 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 DE= 1.01D-05 DEPred=-6.15D-06 R=-1.65D+00 Trust test=-1.65D+00 RLast= 2.66D-02 DXMaxT set to 5.00D-02 ITU= -1 1 1 -1 -1 1 1 -1 -1 1 -1 -1 1 -1 1 1 1 -1 -1 -1 ITU= -1 1 -1 1 -1 1 -1 -1 1 1 -1 -1 1 -1 1 -1 1 0 1 -1 ITU= 1 -1 -1 1 1 -1 -1 1 0 1 0 1 -1 1 -1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00002 0.00302 0.00433 0.00670 0.00692 Eigenvalues --- 0.00886 0.01366 0.01510 0.01545 0.01874 Eigenvalues --- 0.02021 0.02206 0.02295 0.02388 0.02453 Eigenvalues --- 0.02512 0.02574 0.02622 0.02669 0.02711 Eigenvalues --- 0.02713 0.02739 0.02766 0.02774 0.02778 Eigenvalues --- 0.02787 0.02795 0.02796 0.02802 0.02808 Eigenvalues --- 0.02812 0.02816 0.02824 0.02831 0.02837 Eigenvalues --- 0.02838 0.02841 0.02849 0.02850 0.02858 Eigenvalues --- 0.02860 0.02862 0.02865 0.02866 0.02867 Eigenvalues --- 0.02868 0.02869 0.02872 0.02875 0.02878 Eigenvalues --- 0.02879 0.02882 0.02885 0.02887 0.02892 Eigenvalues --- 0.02894 0.02897 0.02902 0.02920 0.02929 Eigenvalues --- 0.02951 0.02961 0.03047 0.03084 0.03298 Eigenvalues --- 0.03415 0.03809 0.04350 0.04529 0.13248 Eigenvalues --- 0.14718 0.15040 0.15326 0.15378 0.15749 Eigenvalues --- 0.15879 0.15886 0.15935 0.15946 0.15977 Eigenvalues --- 0.15986 0.15993 0.15994 0.15996 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16002 0.16003 Eigenvalues --- 0.16004 0.16005 0.16012 0.16017 0.16037 Eigenvalues --- 0.16061 0.16121 0.16230 0.16547 0.17669 Eigenvalues --- 0.18319 0.19566 0.19671 0.21205 0.21679 Eigenvalues --- 0.21852 0.21910 0.21981 0.21996 0.21997 Eigenvalues --- 0.22017 0.22045 0.22081 0.22158 0.22259 Eigenvalues --- 0.22537 0.22906 0.23215 0.23398 0.23449 Eigenvalues --- 0.23710 0.23739 0.24628 0.24930 0.25043 Eigenvalues --- 0.25285 0.26063 0.26541 0.28562 0.32320 Eigenvalues --- 0.33108 0.33118 0.33148 0.33168 0.33183 Eigenvalues --- 0.33218 0.33227 0.33249 0.33255 0.33263 Eigenvalues --- 0.33265 0.33267 0.33272 0.33274 0.33281 Eigenvalues --- 0.33285 0.33288 0.33294 0.33313 0.33327 Eigenvalues --- 0.33340 0.33356 0.33409 0.33451 0.33536 Eigenvalues --- 0.33640 0.33773 0.33960 0.34958 0.36068 Eigenvalues --- 0.38087 0.39083 0.42616 0.46285 0.48331 Eigenvalues --- 0.48956 0.49331 0.49729 0.49813 0.50075 Eigenvalues --- 0.50157 0.50202 0.50298 0.50361 0.50433 Eigenvalues --- 0.50956 0.51458 0.51655 0.52055 0.52688 Eigenvalues --- 0.52755 0.53170 0.53937 0.54516 0.54864 Eigenvalues --- 0.55253 0.55409 0.55437 0.55746 0.56163 Eigenvalues --- 0.56234 0.56278 0.56350 0.56481 0.56514 Eigenvalues --- 0.56631 0.56688 0.56720 0.56751 0.56884 Eigenvalues --- 0.56998 0.57136 0.57153 0.57300 0.57431 Eigenvalues --- 0.58215 0.58329 0.59783 0.63359 0.67125 Eigenvalue 1 is 2.17D-05 Eigenvector: D32 D30 D2 D4 D40 1 -0.24683 -0.22939 -0.19061 -0.16962 0.15819 D41 D31 D118 D39 D33 1 0.15175 -0.15076 -0.13887 0.13829 -0.13734 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 71 70 69 68 67 66 65 64 63 62 RFO step: Lambda=-2.90445269D-06. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 10 EnCoef did 100 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.07684 0.92316 0.00000 0.00000 0.00000 En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.07034415 RMS(Int)= 0.00052234 Iteration 2 RMS(Cart)= 0.00122546 RMS(Int)= 0.00001767 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00001767 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66941 0.00002 -0.00053 0.00058 0.00006 2.66947 R2 2.66945 -0.00001 -0.00024 0.00164 0.00140 2.67085 R3 2.83572 -0.00000 -0.00035 -0.00031 -0.00066 2.83507 R4 2.66943 -0.00002 0.00005 0.00474 0.00479 2.67422 R5 2.83573 -0.00000 -0.00035 0.00181 0.00146 2.83719 R6 2.66949 -0.00004 -0.00002 -0.00221 -0.00223 2.66725 R7 2.83575 -0.00001 -0.00003 0.00300 0.00297 2.83872 R8 2.66941 0.00002 -0.00035 -0.00076 -0.00111 2.66830 R9 2.83574 -0.00001 -0.00033 0.00284 0.00251 2.83826 R10 2.66941 -0.00001 -0.00004 0.00439 0.00435 2.67376 R11 2.83573 -0.00000 -0.00031 0.00018 -0.00013 2.83561 R12 2.83573 0.00001 0.00006 0.00089 0.00095 2.83668 R13 2.65011 0.00002 0.00019 0.00007 0.00027 2.65038 R14 2.65012 0.00003 0.00023 0.00109 0.00132 2.65143 R15 2.63571 0.00000 -0.00000 0.00049 0.00049 2.63620 R16 2.05283 -0.00002 0.00009 -0.00032 -0.00023 2.05260 R17 2.63756 -0.00001 -0.00007 -0.00055 -0.00062 2.63694 R18 2.05411 -0.00000 0.00002 0.00024 0.00026 2.05438 R19 2.63756 -0.00001 -0.00005 -0.00030 -0.00035 2.63721 R20 2.05382 -0.00000 -0.00000 0.00017 0.00017 2.05399 R21 2.63568 0.00000 -0.00002 -0.00071 -0.00074 2.63494 R22 2.05411 0.00000 0.00001 0.00016 0.00016 2.05428 R23 2.05280 -0.00000 0.00024 -0.00064 -0.00040 2.05240 R24 2.65014 0.00001 0.00017 0.00096 0.00112 2.65127 R25 2.65014 -0.00000 0.00008 -0.00035 -0.00026 2.64988 R26 2.63569 0.00000 0.00006 -0.00091 -0.00085 2.63484 R27 2.05281 -0.00001 0.00033 0.00000 0.00034 2.05315 R28 2.63755 -0.00000 0.00001 -0.00019 -0.00018 2.63737 R29 2.05411 0.00000 -0.00001 0.00037 0.00036 2.05447 R30 2.63754 0.00001 -0.00003 -0.00009 -0.00012 2.63742 R31 2.05382 -0.00000 0.00001 0.00006 0.00007 2.05389 R32 2.63570 0.00000 -0.00015 0.00015 0.00000 2.63570 R33 2.05411 -0.00000 -0.00000 0.00028 0.00028 2.05439 R34 2.05280 -0.00000 -0.00001 0.00079 0.00079 2.05359 R35 2.65015 -0.00000 0.00037 -0.00365 -0.00329 2.64686 R36 2.65016 -0.00001 0.00028 -0.00098 -0.00069 2.64946 R37 2.63570 -0.00000 -0.00008 0.00001 -0.00008 2.63562 R38 2.05280 -0.00001 0.00024 -0.00009 0.00014 2.05295 R39 2.63755 -0.00000 -0.00016 0.00065 0.00048 2.63803 R40 2.05411 -0.00000 -0.00002 0.00013 0.00011 2.05422 R41 2.63755 0.00001 -0.00008 0.00066 0.00058 2.63812 R42 2.05382 -0.00000 0.00001 0.00019 0.00020 2.05403 R43 2.63568 0.00001 0.00002 -0.00045 -0.00043 2.63525 R44 2.05411 -0.00000 -0.00001 0.00011 0.00010 2.05421 R45 2.05279 0.00000 0.00004 0.00038 0.00042 2.05320 R46 2.65013 0.00001 0.00038 -0.00027 0.00012 2.65025 R47 2.65011 0.00003 0.00039 -0.00121 -0.00082 2.64929 R48 2.63570 0.00001 -0.00004 -0.00003 -0.00006 2.63564 R49 2.05281 -0.00001 0.00004 -0.00082 -0.00078 2.05203 R50 2.63756 -0.00001 -0.00010 -0.00007 -0.00017 2.63739 R51 2.05411 -0.00000 0.00002 0.00013 0.00016 2.05427 R52 2.63756 -0.00001 -0.00002 -0.00048 -0.00050 2.63706 R53 2.05382 -0.00000 0.00000 0.00024 0.00024 2.05406 R54 2.63568 0.00000 -0.00009 0.00009 -0.00001 2.63568 R55 2.05411 0.00000 -0.00000 0.00015 0.00015 2.05426 R56 2.05279 0.00000 0.00013 -0.00079 -0.00065 2.05213 R57 2.65011 0.00001 0.00007 -0.00333 -0.00325 2.64687 R58 2.65016 0.00000 0.00037 0.00256 0.00293 2.65309 R59 2.63572 -0.00000 -0.00008 0.00163 0.00154 2.63726 R60 2.05281 -0.00001 -0.00000 0.00106 0.00106 2.05388 R61 2.63753 0.00001 -0.00012 -0.00116 -0.00128 2.63625 R62 2.05411 -0.00000 -0.00001 0.00028 0.00027 2.05438 R63 2.63756 -0.00001 0.00016 0.00058 0.00074 2.63830 R64 2.05382 -0.00000 0.00002 0.00006 0.00008 2.05390 R65 2.63567 0.00001 -0.00007 -0.00211 -0.00219 2.63348 R66 2.05411 0.00000 -0.00003 0.00040 0.00037 2.05448 R67 2.05281 -0.00001 0.00029 0.00013 0.00042 2.05323 R68 2.65016 -0.00001 0.00017 0.00010 0.00028 2.65044 R69 2.65015 -0.00000 0.00033 -0.00375 -0.00341 2.64674 R70 2.63568 0.00001 0.00007 -0.00065 -0.00058 2.63510 R71 2.05279 -0.00000 0.00001 0.00067 0.00068 2.05347 R72 2.63754 0.00001 -0.00016 0.00072 0.00057 2.63811 R73 2.05411 -0.00000 -0.00001 0.00010 0.00008 2.05419 R74 2.63755 -0.00000 -0.00011 0.00061 0.00050 2.63805 R75 2.05382 -0.00000 0.00001 0.00020 0.00022 2.05404 R76 2.63570 -0.00000 -0.00014 -0.00017 -0.00031 2.63539 R77 2.05411 -0.00000 -0.00001 0.00012 0.00011 2.05423 R78 2.05281 -0.00001 0.00026 -0.00002 0.00024 2.05305 A1 2.09436 0.00001 -0.00009 0.00287 0.00274 2.09710 A2 2.09446 -0.00001 0.00041 -0.01053 -0.01011 2.08435 A3 2.09437 0.00001 -0.00032 0.00766 0.00736 2.10173 A4 2.09443 -0.00000 0.00041 -0.00040 -0.00006 2.09438 A5 2.09428 0.00002 -0.00048 -0.00519 -0.00568 2.08860 A6 2.09447 -0.00002 0.00007 0.00560 0.00566 2.10013 A7 2.09439 0.00000 -0.00036 -0.00284 -0.00324 2.09115 A8 2.09439 0.00001 0.00005 0.00417 0.00424 2.09864 A9 2.09440 -0.00001 0.00030 -0.00133 -0.00101 2.09340 A10 2.09436 0.00001 -0.00006 0.00400 0.00389 2.09825 A11 2.09447 -0.00003 0.00026 0.00326 0.00354 2.09800 A12 2.09436 0.00002 -0.00019 -0.00726 -0.00743 2.08693 A13 2.09443 -0.00000 0.00027 -0.00004 0.00016 2.09458 A14 2.09432 0.00002 0.00049 -0.00539 -0.00491 2.08941 A15 2.09444 -0.00002 -0.00077 0.00542 0.00464 2.09908 A16 2.09441 -0.00001 -0.00017 -0.00359 -0.00380 2.09061 A17 2.09434 0.00002 0.00035 -0.00153 -0.00117 2.09318 A18 2.09443 -0.00001 -0.00018 0.00512 0.00496 2.09939 A19 2.10836 0.00001 -0.00033 0.00569 0.00536 2.11372 A20 2.10807 0.00001 0.00042 -0.00264 -0.00221 2.10586 A21 2.06675 -0.00002 -0.00009 -0.00305 -0.00316 2.06359 A22 2.10900 0.00001 -0.00005 0.00333 0.00327 2.11228 A23 2.08327 0.00000 0.00018 0.00131 0.00148 2.08475 A24 2.09091 -0.00001 -0.00014 -0.00462 -0.00476 2.08615 A25 2.09780 0.00000 0.00006 -0.00095 -0.00090 2.09690 A26 2.08863 -0.00000 0.00013 -0.00086 -0.00073 2.08790 A27 2.09676 -0.00000 -0.00019 0.00181 0.00163 2.09838 A28 2.08599 0.00000 0.00009 -0.00193 -0.00186 2.08414 A29 2.09859 0.00000 -0.00008 0.00100 0.00092 2.09951 A30 2.09860 -0.00000 -0.00001 0.00094 0.00094 2.09954 A31 2.09779 0.00001 -0.00005 0.00297 0.00290 2.10069 A32 2.09676 -0.00000 -0.00012 -0.00032 -0.00043 2.09633 A33 2.08863 -0.00000 0.00017 -0.00265 -0.00247 2.08616 A34 2.10902 0.00000 0.00005 -0.00033 -0.00030 2.10872 A35 2.08321 0.00000 0.00031 0.00273 0.00305 2.08627 A36 2.09095 -0.00001 -0.00037 -0.00239 -0.00275 2.08820 A37 2.10807 0.00000 0.00095 -0.01303 -0.01209 2.09598 A38 2.10842 -0.00001 -0.00097 0.01529 0.01431 2.12273 A39 2.06669 0.00000 0.00002 -0.00227 -0.00226 2.06443 A40 2.10903 0.00000 -0.00010 -0.00069 -0.00079 2.10824 A41 2.08325 -0.00000 0.00014 0.00149 0.00162 2.08487 A42 2.09091 -0.00000 -0.00004 -0.00079 -0.00083 2.09007 A43 2.09781 -0.00001 -0.00003 0.00279 0.00275 2.10057 A44 2.08862 0.00000 0.00006 -0.00152 -0.00146 2.08716 A45 2.09674 0.00000 -0.00003 -0.00126 -0.00129 2.09545 A46 2.08598 0.00000 0.00012 -0.00170 -0.00159 2.08439 A47 2.09861 -0.00000 -0.00009 0.00100 0.00092 2.09953 A48 2.09860 0.00000 -0.00003 0.00070 0.00067 2.09927 A49 2.09779 0.00001 -0.00005 -0.00109 -0.00114 2.09665 A50 2.09675 -0.00000 -0.00011 0.00132 0.00121 2.09796 A51 2.08864 -0.00000 0.00016 -0.00023 -0.00007 2.08857 A52 2.10905 -0.00001 0.00004 0.00299 0.00303 2.11208 A53 2.08327 0.00000 0.00009 -0.00072 -0.00063 2.08263 A54 2.09086 0.00000 -0.00013 -0.00229 -0.00242 2.08844 A55 2.10822 -0.00000 -0.00068 -0.00559 -0.00629 2.10193 A56 2.10827 -0.00001 0.00095 0.00265 0.00359 2.11185 A57 2.06670 0.00001 -0.00027 0.00294 0.00268 2.06938 A58 2.10902 0.00000 0.00005 -0.00110 -0.00106 2.10795 A59 2.08328 -0.00001 0.00078 -0.00566 -0.00489 2.07839 A60 2.09088 0.00000 -0.00083 0.00674 0.00590 2.09678 A61 2.09781 -0.00001 0.00008 -0.00068 -0.00061 2.09720 A62 2.08863 0.00000 0.00001 0.00042 0.00043 2.08905 A63 2.09674 0.00001 -0.00009 0.00026 0.00017 2.09692 A64 2.08599 0.00000 0.00006 0.00099 0.00104 2.08703 A65 2.09860 -0.00000 -0.00000 -0.00060 -0.00061 2.09799 A66 2.09860 -0.00000 -0.00005 -0.00038 -0.00043 2.09816 A67 2.09778 0.00000 -0.00002 -0.00124 -0.00126 2.09653 A68 2.09675 -0.00000 -0.00001 -0.00010 -0.00012 2.09663 A69 2.08865 -0.00000 0.00002 0.00133 0.00134 2.08999 A70 2.10905 -0.00001 0.00010 -0.00094 -0.00086 2.10819 A71 2.08324 0.00000 0.00032 -0.00289 -0.00262 2.08062 A72 2.09089 0.00001 -0.00041 0.00377 0.00331 2.09420 A73 2.10832 0.00002 -0.00032 -0.00015 -0.00047 2.10786 A74 2.10812 -0.00000 0.00070 0.00078 0.00148 2.10961 A75 2.06674 -0.00002 -0.00039 -0.00063 -0.00102 2.06572 A76 2.10901 0.00001 0.00011 0.00207 0.00217 2.11118 A77 2.08327 0.00000 0.00036 -0.00089 -0.00053 2.08274 A78 2.09090 -0.00001 -0.00047 -0.00117 -0.00164 2.08927 A79 2.09780 0.00000 0.00008 -0.00141 -0.00133 2.09647 A80 2.08863 -0.00000 0.00008 -0.00027 -0.00020 2.08843 A81 2.09676 -0.00000 -0.00016 0.00169 0.00153 2.09829 A82 2.08599 0.00000 -0.00001 -0.00092 -0.00093 2.08507 A83 2.09859 0.00000 -0.00002 0.00070 0.00068 2.09927 A84 2.09860 -0.00000 0.00003 0.00022 0.00025 2.09885 A85 2.09779 0.00001 0.00002 0.00218 0.00219 2.09998 A86 2.09676 -0.00000 -0.00012 0.00000 -0.00012 2.09665 A87 2.08863 -0.00000 0.00011 -0.00218 -0.00208 2.08656 A88 2.10903 0.00000 0.00018 -0.00127 -0.00109 2.10794 A89 2.08322 0.00000 0.00044 0.00240 0.00284 2.08606 A90 2.09094 -0.00001 -0.00064 -0.00111 -0.00174 2.08919 A91 2.10842 -0.00000 -0.00094 0.01911 0.01815 2.12657 A92 2.10807 -0.00000 0.00114 -0.01752 -0.01640 2.09168 A93 2.06669 0.00000 -0.00020 -0.00160 -0.00181 2.06489 A94 2.10904 -0.00001 0.00022 0.00197 0.00220 2.11124 A95 2.08328 0.00000 0.00011 0.00095 0.00105 2.08433 A96 2.09086 0.00000 -0.00033 -0.00293 -0.00327 2.08759 A97 2.09779 0.00001 -0.00010 -0.00026 -0.00037 2.09743 A98 2.08864 -0.00001 0.00024 -0.00176 -0.00152 2.08712 A99 2.09675 -0.00000 -0.00013 0.00202 0.00188 2.09863 A100 2.08598 0.00000 0.00010 -0.00173 -0.00164 2.08434 A101 2.09859 0.00000 -0.00004 0.00110 0.00106 2.09966 A102 2.09861 -0.00000 -0.00006 0.00064 0.00058 2.09919 A103 2.09781 -0.00000 -0.00002 0.00200 0.00198 2.09978 A104 2.09674 0.00000 -0.00012 -0.00095 -0.00108 2.09566 A105 2.08864 0.00000 0.00014 -0.00104 -0.00090 2.08774 A106 2.10903 0.00000 0.00000 -0.00035 -0.00035 2.10868 A107 2.08323 0.00000 0.00017 0.00050 0.00067 2.08390 A108 2.09092 -0.00000 -0.00017 -0.00015 -0.00032 2.09059 A109 2.10824 0.00000 0.00096 -0.00179 -0.00084 2.10740 A110 2.10825 -0.00001 -0.00078 -0.00012 -0.00090 2.10734 A111 2.06670 0.00001 -0.00017 0.00192 0.00174 2.06844 A112 2.10905 -0.00001 0.00003 -0.00033 -0.00032 2.10874 A113 2.08323 0.00000 0.00035 -0.00414 -0.00381 2.07941 A114 2.09090 0.00001 -0.00038 0.00442 0.00401 2.09491 A115 2.09778 0.00000 -0.00001 -0.00146 -0.00147 2.09631 A116 2.08865 -0.00000 -0.00002 0.00166 0.00164 2.09029 A117 2.09675 -0.00000 0.00002 -0.00022 -0.00020 2.09656 A118 2.08599 0.00000 0.00007 0.00095 0.00101 2.08700 A119 2.09860 -0.00000 -0.00002 -0.00019 -0.00020 2.09840 A120 2.09859 -0.00000 -0.00005 -0.00076 -0.00081 2.09778 A121 2.09782 -0.00001 0.00006 -0.00063 -0.00057 2.09724 A122 2.09674 0.00001 -0.00010 -0.00013 -0.00022 2.09652 A123 2.08863 0.00000 0.00003 0.00074 0.00078 2.08940 A124 2.10901 0.00001 0.00001 -0.00049 -0.00050 2.10852 A125 2.08329 -0.00001 0.00077 -0.00622 -0.00546 2.07783 A126 2.09088 0.00001 -0.00078 0.00668 0.00589 2.09676 D1 -0.00028 -0.00001 0.00005 -0.01906 -0.01901 -0.01929 D2 3.14109 -0.00001 0.00062 -0.03256 -0.03190 3.10920 D3 3.14116 0.00000 -0.00286 -0.01240 -0.01529 3.12586 D4 -0.00066 -0.00000 -0.00229 -0.02591 -0.02818 -0.02883 D5 -0.00026 0.00001 0.00160 0.01226 0.01387 0.01361 D6 3.14120 0.00001 0.00303 0.00745 0.01049 -3.13149 D7 3.14149 0.00000 0.00452 0.00561 0.01011 -3.13158 D8 -0.00023 -0.00000 0.00594 0.00080 0.00674 0.00650 D9 1.95739 -0.00001 0.00037 -0.01608 -0.01571 1.94168 D10 -1.18424 -0.00001 0.00099 -0.01636 -0.01537 -1.19961 D11 -1.18436 -0.00000 -0.00255 -0.00943 -0.01198 -1.19634 D12 1.95719 -0.00000 -0.00193 -0.00970 -0.01164 1.94555 D13 0.00058 -0.00000 -0.00128 0.00469 0.00341 0.00399 D14 -3.14089 -0.00000 -0.00183 0.00257 0.00074 -3.14016 D15 -3.14080 -0.00000 -0.00185 0.01820 0.01638 -3.12441 D16 0.00092 0.00000 -0.00240 0.01608 0.01371 0.01463 D17 1.95656 0.00001 0.00312 0.00815 0.01126 1.96782 D18 -1.18513 0.00000 0.00342 0.01892 0.02234 -1.16279 D19 -1.18525 0.00000 0.00369 -0.00535 -0.00167 -1.18692 D20 1.95625 0.00000 0.00399 0.00541 0.00941 1.96565 D21 -0.00034 0.00001 0.00085 0.01647 0.01733 0.01699 D22 3.14139 0.00000 0.00140 0.01859 0.02000 -3.12179 D23 3.14113 0.00001 0.00140 0.01859 0.01999 -3.12206 D24 -0.00032 0.00000 0.00195 0.02071 0.02267 0.02235 D25 -1.18472 -0.00001 0.00678 -0.00732 -0.00054 -1.18526 D26 1.95675 -0.00001 0.00778 -0.00519 0.00259 1.95934 D27 1.95699 -0.00001 0.00623 -0.00944 -0.00321 1.95378 D28 -1.18472 -0.00001 0.00723 -0.00731 -0.00009 -1.18481 D29 -0.00020 -0.00001 0.00081 -0.02326 -0.02247 -0.02267 D30 3.14107 -0.00001 -0.00095 -0.03760 -0.03852 3.10255 D31 3.14126 -0.00000 0.00026 -0.02538 -0.02513 3.11612 D32 -0.00067 -0.00000 -0.00150 -0.03971 -0.04118 -0.04185 D33 1.95728 -0.00001 0.00169 -0.02468 -0.02297 1.93430 D34 -1.18434 -0.00000 0.00057 -0.01632 -0.01574 -1.20008 D35 -1.18417 -0.00001 0.00225 -0.02256 -0.02031 -1.20449 D36 1.95739 -0.00001 0.00113 -0.01420 -0.01308 1.94431 D37 0.00049 -0.00000 -0.00204 0.00890 0.00684 0.00733 D38 -3.14096 -0.00000 -0.00346 0.01371 0.01023 -3.13073 D39 -3.14077 -0.00000 -0.00028 0.02323 0.02298 -3.11779 D40 0.00096 -0.00000 -0.00171 0.02805 0.02637 0.02733 D41 -1.18504 0.00000 0.00418 0.02121 0.02540 -1.15964 D42 1.95661 0.00001 0.00443 0.01176 0.01618 1.97279 D43 1.95622 0.00000 0.00243 0.00688 0.00931 1.96554 D44 -1.18531 0.00001 0.00268 -0.00258 0.00009 -1.18522 D45 1.95704 -0.00001 0.00341 0.01036 0.01376 1.97081 D46 -1.18470 -0.00001 0.00367 0.01606 0.01975 -1.16495 D47 -1.18468 -0.00001 0.00484 0.00554 0.01037 -1.17432 D48 1.95676 -0.00001 0.00510 0.01125 0.01635 1.97311 D49 -3.13945 0.00001 -0.00022 0.01094 0.01074 -3.12871 D50 0.00592 0.00000 0.00078 0.00282 0.00360 0.00952 D51 0.00229 0.00001 -0.00048 0.00537 0.00490 0.00719 D52 -3.13553 -0.00000 0.00052 -0.00275 -0.00224 -3.13777 D53 -3.13900 -0.00000 -0.00069 -0.01905 -0.01972 3.12446 D54 0.00626 -0.00001 0.00080 -0.02320 -0.02239 -0.01612 D55 0.00245 -0.00000 -0.00044 -0.01348 -0.01391 -0.01146 D56 -3.13547 -0.00000 0.00105 -0.01763 -0.01657 3.13114 D57 -0.00474 -0.00000 0.00091 0.00337 0.00427 -0.00047 D58 3.13923 -0.00000 0.00044 -0.00110 -0.00066 3.13857 D59 3.13306 0.00000 -0.00010 0.01153 0.01143 -3.13869 D60 -0.00616 0.00000 -0.00057 0.00707 0.00650 0.00034 D61 0.00241 0.00000 -0.00041 -0.00416 -0.00458 -0.00217 D62 -3.13921 0.00000 -0.00049 -0.00358 -0.00407 3.13990 D63 -3.14157 0.00000 0.00006 0.00032 0.00038 -3.14118 D64 -0.00001 0.00000 -0.00002 0.00090 0.00089 0.00088 D65 0.00229 0.00000 -0.00050 -0.00389 -0.00438 -0.00209 D66 3.14152 0.00000 0.00005 -0.00038 -0.00031 3.14121 D67 -3.13927 0.00000 -0.00042 -0.00446 -0.00488 3.13903 D68 -0.00004 0.00000 0.00013 -0.00095 -0.00081 -0.00085 D69 -0.00476 -0.00000 0.00093 0.01288 0.01382 0.00906 D70 3.13315 -0.00000 -0.00057 0.01706 0.01650 -3.13354 D71 3.13918 -0.00000 0.00039 0.00938 0.00978 -3.13423 D72 -0.00610 0.00000 -0.00111 0.01356 0.01245 0.00636 D73 -3.13909 0.00000 0.00030 -0.01414 -0.01377 3.13032 D74 0.00615 0.00000 0.00061 -0.01542 -0.01474 -0.00860 D75 0.00244 -0.00000 0.00005 -0.00490 -0.00485 -0.00241 D76 -3.13550 -0.00000 0.00037 -0.00618 -0.00583 -3.14133 D77 -3.13927 -0.00000 -0.00028 0.00965 0.00944 -3.12984 D78 0.00601 -0.00000 -0.00010 0.01420 0.01415 0.02016 D79 0.00237 0.00000 -0.00003 0.00041 0.00038 0.00275 D80 -3.13553 0.00000 0.00015 0.00496 0.00509 -3.13043 D81 -0.00482 0.00000 -0.00038 0.00807 0.00770 0.00289 D82 3.13914 0.00000 0.00032 0.00090 0.00122 3.14036 D83 3.13311 0.00000 -0.00070 0.00936 0.00869 -3.14139 D84 -0.00612 0.00000 -0.00000 0.00220 0.00221 -0.00391 D85 0.00233 0.00000 0.00069 -0.00662 -0.00594 -0.00361 D86 -3.13922 -0.00000 0.00063 -0.00471 -0.00409 3.13987 D87 3.14155 0.00000 -0.00001 0.00058 0.00057 -3.14106 D88 0.00000 -0.00000 -0.00007 0.00248 0.00241 0.00242 D89 0.00245 -0.00000 -0.00067 0.00217 0.00148 0.00394 D90 -3.14154 -0.00000 0.00033 0.00118 0.00150 -3.14003 D91 -3.13919 -0.00000 -0.00061 0.00026 -0.00036 -3.13954 D92 0.00001 0.00000 0.00039 -0.00073 -0.00034 -0.00033 D93 -0.00484 0.00000 0.00035 0.00092 0.00128 -0.00356 D94 3.13304 0.00000 0.00017 -0.00364 -0.00345 3.12959 D95 3.13914 0.00000 -0.00065 0.00191 0.00125 3.14039 D96 -0.00617 0.00000 -0.00083 -0.00266 -0.00347 -0.00964 D97 -3.13915 0.00000 -0.00127 0.01303 0.01174 -3.12740 D98 0.00611 0.00000 -0.00070 0.02081 0.02008 0.02619 D99 0.00247 0.00000 -0.00018 0.00486 0.00469 0.00716 D100 -3.13546 -0.00000 0.00040 0.01265 0.01302 -3.12244 D101 -3.13917 -0.00000 0.00208 -0.00733 -0.00527 3.13874 D102 0.00616 -0.00000 0.00064 0.01044 0.01103 0.01719 D103 0.00240 0.00000 0.00099 0.00084 0.00183 0.00423 D104 -3.13546 -0.00000 -0.00046 0.01860 0.01813 -3.11733 D105 -0.00489 -0.00000 -0.00062 -0.00568 -0.00629 -0.01119 D106 3.13911 -0.00000 -0.00025 -0.00295 -0.00319 3.13592 D107 3.13302 -0.00000 -0.00119 -0.01352 -0.01474 3.11828 D108 -0.00617 0.00000 -0.00082 -0.01079 -0.01164 -0.01780 D109 0.00241 -0.00000 0.00061 0.00071 0.00132 0.00373 D110 -3.13915 0.00000 0.00016 0.00360 0.00377 -3.13538 D111 3.14158 -0.00000 0.00024 -0.00202 -0.00179 3.13979 D112 0.00002 -0.00000 -0.00021 0.00087 0.00065 0.00067 D113 0.00242 0.00000 0.00020 0.00494 0.00514 0.00756 D114 -3.14159 0.00000 0.00010 -0.00180 -0.00171 3.13989 D115 -3.13920 0.00000 0.00064 0.00205 0.00270 -3.13651 D116 -0.00002 0.00000 0.00054 -0.00469 -0.00416 -0.00418 D117 -0.00486 -0.00000 -0.00101 -0.00575 -0.00676 -0.01161 D118 3.13298 -0.00000 0.00044 -0.02360 -0.02319 3.10978 D119 3.13913 -0.00000 -0.00091 0.00097 0.00007 3.13920 D120 -0.00622 0.00000 0.00054 -0.01688 -0.01637 -0.02258 D121 -3.13939 0.00001 0.00050 0.00685 0.00736 -3.13203 D122 0.00597 0.00000 0.00054 0.00409 0.00463 0.01060 D123 0.00232 0.00000 -0.00047 0.00478 0.00431 0.00663 D124 -3.13550 -0.00000 -0.00043 0.00201 0.00158 -3.13392 D125 -3.13902 -0.00000 -0.00137 -0.01077 -0.01213 3.13203 D126 0.00628 -0.00001 0.00044 -0.01694 -0.01650 -0.01022 D127 0.00245 -0.00000 -0.00039 -0.00870 -0.00908 -0.00663 D128 -3.13543 -0.00000 0.00142 -0.01486 -0.01345 3.13430 D129 -0.00477 -0.00000 0.00082 0.00073 0.00155 -0.00323 D130 3.13919 -0.00000 -0.00003 -0.00082 -0.00085 3.13834 D131 3.13303 0.00000 0.00078 0.00351 0.00429 3.13732 D132 -0.00619 0.00000 -0.00007 0.00196 0.00189 -0.00430 D133 0.00241 0.00000 -0.00029 -0.00244 -0.00274 -0.00032 D134 -3.13921 0.00000 -0.00039 -0.00336 -0.00375 3.14022 D135 -3.14156 0.00000 0.00056 -0.00089 -0.00033 3.14130 D136 -0.00000 0.00000 0.00046 -0.00180 -0.00134 -0.00135 D137 0.00232 0.00000 -0.00057 -0.00145 -0.00201 0.00031 D138 3.14152 0.00000 0.00003 -0.00101 -0.00098 3.14054 D139 -3.13923 0.00000 -0.00046 -0.00053 -0.00100 -3.14023 D140 -0.00004 0.00000 0.00013 -0.00010 0.00003 -0.00000 D141 -0.00479 -0.00000 0.00091 0.00712 0.00804 0.00325 D142 3.13307 0.00000 -0.00090 0.01332 0.01243 -3.13768 D143 3.13918 -0.00000 0.00032 0.00669 0.00701 -3.13699 D144 -0.00614 0.00000 -0.00149 0.01289 0.01140 0.00526 D145 -3.13928 -0.00000 0.00040 0.00696 0.00746 -3.13183 D146 0.00606 -0.00000 0.00106 0.00970 0.01084 0.01690 D147 0.00240 -0.00000 0.00011 -0.00356 -0.00345 -0.00105 D148 -3.13544 -0.00000 0.00077 -0.00081 -0.00007 -3.13551 D149 -3.13909 0.00000 -0.00039 -0.01274 -0.01302 3.13107 D150 0.00616 -0.00000 -0.00007 -0.01218 -0.01216 -0.00600 D151 0.00241 -0.00000 -0.00010 -0.00223 -0.00233 0.00007 D152 -3.13553 -0.00000 0.00022 -0.00167 -0.00147 -3.13700 D153 -0.00484 0.00000 0.00039 0.00307 0.00348 -0.00136 D154 3.13916 -0.00000 -0.00053 0.00446 0.00392 -3.14010 D155 3.13299 0.00000 -0.00026 0.00032 0.00009 3.13308 D156 -0.00620 0.00000 -0.00119 0.00171 0.00054 -0.00566 D157 0.00242 -0.00000 -0.00091 0.00322 0.00230 0.00473 D158 -3.13919 -0.00000 -0.00087 0.00184 0.00096 -3.13823 D159 -3.14159 0.00000 0.00002 0.00182 0.00185 -3.13974 D160 -0.00002 0.00000 0.00006 0.00044 0.00051 0.00049 D161 0.00235 -0.00000 0.00092 -0.00896 -0.00805 -0.00570 D162 3.14154 0.00000 0.00000 -0.00222 -0.00221 3.13934 D163 -3.13922 -0.00000 0.00088 -0.00758 -0.00671 3.13726 D164 -0.00003 0.00000 -0.00003 -0.00084 -0.00086 -0.00089 D165 -0.00480 0.00000 -0.00042 0.00852 0.00813 0.00332 D166 3.13312 0.00000 -0.00074 0.00796 0.00727 3.14038 D167 3.13918 -0.00000 0.00049 0.00181 0.00231 3.14148 D168 -0.00609 0.00000 0.00017 0.00125 0.00145 -0.00464 D169 -3.13915 -0.00000 0.00221 -0.00167 0.00054 -3.13861 D170 0.00614 -0.00000 0.00062 0.01306 0.01366 0.01980 D171 0.00248 -0.00000 0.00161 -0.00140 0.00021 0.00269 D172 -3.13542 -0.00000 0.00002 0.01333 0.01333 -3.12209 D173 -3.13918 0.00000 -0.00171 0.00934 0.00763 -3.13155 D174 0.00610 0.00000 -0.00084 0.01822 0.01735 0.02345 D175 0.00238 0.00000 -0.00111 0.00907 0.00796 0.01034 D176 -3.13553 0.00000 -0.00024 0.01795 0.01768 -3.11785 D177 -0.00489 -0.00000 -0.00091 -0.00695 -0.00786 -0.01275 D178 3.13910 -0.00000 -0.00103 -0.00002 -0.00103 3.13807 D179 3.13300 -0.00000 0.00068 -0.02177 -0.02111 3.11189 D180 -0.00620 0.00000 0.00057 -0.01483 -0.01428 -0.02049 D181 0.00239 0.00000 -0.00032 0.00767 0.00735 0.00974 D182 -3.13919 0.00000 0.00035 0.00538 0.00572 -3.13347 D183 3.14158 0.00000 -0.00020 0.00071 0.00050 -3.14110 D184 -0.00000 0.00000 0.00047 -0.00159 -0.00113 -0.00113 D185 0.00243 -0.00000 0.00081 -0.00006 0.00075 0.00318 D186 -3.14158 -0.00000 0.00052 -0.00492 -0.00441 3.13719 D187 -3.13917 0.00000 0.00015 0.00223 0.00238 -3.13679 D188 0.00000 -0.00000 -0.00015 -0.00263 -0.00278 -0.00278 D189 -0.00485 -0.00000 -0.00009 -0.00842 -0.00850 -0.01336 D190 3.13304 -0.00000 -0.00096 -0.01736 -0.01835 3.11469 D191 3.13914 -0.00000 0.00021 -0.00358 -0.00336 3.13578 D192 -0.00615 0.00000 -0.00067 -0.01252 -0.01321 -0.01936 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.346330 0.001800 NO RMS Displacement 0.070407 0.001200 NO Predicted change in Energy=-2.582914D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C42H30 Framework group C1[X(C42H30)] Deg. of freedom 210 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.390513 -0.238355 0.023360 2 6 0 -0.899603 1.086172 0.011810 3 6 0 0.495449 1.323739 0.013190 4 6 0 1.392818 0.234310 0.021244 5 6 0 0.903086 -1.089972 0.007195 6 6 0 -0.491482 -1.328860 0.012736 7 6 0 -1.018809 -2.734292 0.011950 8 6 0 -0.844001 -3.573186 -1.098347 9 6 0 -1.348060 -4.873945 -1.103143 10 6 0 -2.038518 -5.361985 0.006922 11 6 0 -2.216723 -4.538669 1.119556 12 6 0 -1.707769 -3.240533 1.124461 13 1 0 -1.846668 -2.612364 1.999500 14 1 0 -2.753130 -4.907129 1.990325 15 1 0 -2.433647 -6.374542 0.005186 16 1 0 -1.201902 -5.503744 -1.977123 17 1 0 -0.310456 -3.202618 -1.968873 18 6 0 1.867129 -2.239084 -0.034926 19 6 0 2.666730 -2.445234 -1.169176 20 6 0 3.576905 -3.500311 -1.218700 21 6 0 3.704338 -4.373157 -0.137172 22 6 0 2.915468 -4.178650 0.997606 23 6 0 2.005314 -3.122852 1.044971 24 1 0 1.386914 -2.985175 1.927905 25 1 0 3.005426 -4.850066 1.847884 26 1 0 4.413004 -5.196239 -0.177449 27 1 0 4.185927 -3.642528 -2.107984 28 1 0 2.575410 -1.771713 -2.016800 29 6 0 2.874889 0.476280 0.048474 30 6 0 3.624698 0.159093 1.188223 31 6 0 4.998513 0.396388 1.227507 32 6 0 5.647703 0.943772 0.119489 33 6 0 4.912324 1.255874 -1.025378 34 6 0 3.536589 1.029941 -1.056658 35 1 0 2.961614 1.301063 -1.937792 36 1 0 5.408477 1.683927 -1.892709 37 1 0 6.719301 1.123644 0.147227 38 1 0 5.562425 0.148337 2.123134 39 1 0 3.123583 -0.286949 2.042705 40 6 0 1.023476 2.730022 0.002806 41 6 0 0.854133 3.551751 -1.121004 42 6 0 1.352665 4.854202 -1.139217 43 6 0 2.028502 5.360992 -0.028252 44 6 0 2.199805 4.554632 1.097706 45 6 0 1.700432 3.252455 1.113767 46 1 0 1.836240 2.634944 1.996664 47 1 0 2.725361 4.938074 1.968612 48 1 0 2.419215 6.375237 -0.040098 49 1 0 1.211995 5.471710 -2.022745 50 1 0 0.325861 3.165603 -1.987590 51 6 0 -1.864439 2.236074 -0.018989 52 6 0 -2.003284 3.113451 1.063962 53 6 0 -2.914350 4.169704 1.020111 54 6 0 -3.703940 4.368055 -0.112743 55 6 0 -3.578083 3.498083 -1.197402 56 6 0 -2.666872 2.444661 -1.151986 57 1 0 -2.576768 1.772072 -2.000537 58 1 0 -4.189682 3.641609 -2.084709 59 1 0 -4.411919 5.191863 -0.150351 60 1 0 -3.002688 4.838039 1.872979 61 1 0 -1.387042 2.972155 1.948018 62 6 0 -2.871825 -0.475234 0.042298 63 6 0 -3.524391 -1.024603 -1.071030 64 6 0 -4.901675 -1.242164 -1.056467 65 6 0 -5.648457 -0.927194 0.080198 66 6 0 -5.009288 -0.383011 1.195604 67 6 0 -3.634106 -0.152375 1.172055 68 1 0 -3.141171 0.294289 2.031024 69 1 0 -5.582821 -0.130646 2.083888 70 1 0 -6.720972 -1.103011 0.096392 71 1 0 -5.390349 -1.665859 -1.930148 72 1 0 -2.940206 -1.295895 -1.946207 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0977584 0.0963431 0.0531805 Standard basis: 6-31G(d) (6D, 7F) There are 690 symmetry adapted cartesian basis functions of A symmetry. There are 690 symmetry adapted basis functions of A symmetry. 690 basis functions, 1296 primitive gaussians, 690 cartesian basis functions 141 alpha electrons 141 beta electrons nuclear repulsion energy 4601.4278797734 Hartrees. NAtoms= 72 NActive= 72 NUniq= 72 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 690 RedAO= T EigKep= 1.38D-04 NBF= 690 NBsUse= 690 1.00D-06 EigRej= -1.00D+00 NBFU= 690 Initial guess from the checkpoint file: "/scratch/webmo-5066/610743/Gau-11051.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.923778 0.000078 0.000339 0.382928 Ang= 45.03 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1618.55000088 A.U. after 11 cycles NFock= 11 Conv=0.57D-08 -V/T= 2.0099 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000043507 0.000132302 0.000766981 2 6 0.002002238 -0.000471558 0.001994145 3 6 -0.002160229 -0.000385711 0.000166683 4 6 0.001595067 0.000307582 -0.000190407 5 6 -0.002100825 -0.000241171 -0.002069792 6 6 0.001029915 -0.000298389 0.000812610 7 6 -0.000020451 -0.000663944 -0.000040635 8 6 -0.000176907 0.001088337 0.000259416 9 6 -0.000201811 -0.000056685 0.000321319 10 6 -0.000069807 0.000181983 0.000031471 11 6 0.000318437 -0.001040362 -0.000395240 12 6 0.000202769 0.000344917 -0.000039828 13 1 -0.000514123 0.000413879 0.000272695 14 1 0.000197582 -0.000052629 -0.000090008 15 1 -0.000086810 0.000000378 0.000084682 16 1 -0.000002454 -0.000136851 0.000057824 17 1 0.000197565 -0.000118189 0.000366923 18 6 0.000709117 0.000644539 0.000241336 19 6 0.000275929 -0.000395643 -0.000388868 20 6 0.000350118 0.000983379 -0.000856329 21 6 -0.000048830 -0.000407113 0.000431937 22 6 -0.000025162 0.000369616 -0.000070816 23 6 -0.001558494 -0.000782993 0.000131479 24 1 0.000155187 0.000114288 0.000240900 25 1 -0.000065449 0.000135850 0.000028533 26 1 -0.000001698 0.000042630 0.000091705 27 1 -0.000013320 -0.000062260 0.000000338 28 1 0.000082206 -0.000330971 0.000100444 29 6 -0.001710396 0.001079708 0.000540411 30 6 0.000571278 -0.000315776 -0.000580829 31 6 0.000366485 0.000022878 -0.000267695 32 6 0.000198689 -0.000058678 -0.000251524 33 6 -0.000127819 -0.000287451 0.000393470 34 6 -0.000845128 -0.000146464 0.000901672 35 1 0.000639021 0.000252791 -0.000470977 36 1 -0.000041495 -0.000024684 -0.000044812 37 1 -0.000095577 -0.000020499 0.000032765 38 1 0.000043179 0.000065376 -0.000016225 39 1 0.000241103 -0.000469031 0.000718886 40 6 -0.000711918 -0.000247992 -0.000914869 41 6 0.000107760 0.000383247 -0.000340193 42 6 0.000084857 -0.000194006 -0.000105351 43 6 0.000184848 0.000221656 0.000050745 44 6 -0.000104917 -0.000640593 0.000322013 45 6 -0.000221249 0.000005957 0.000404013 46 1 0.000508974 0.000084743 -0.000324313 47 1 -0.000189406 0.000019036 0.000093923 48 1 -0.000014218 -0.000028129 -0.000089762 49 1 -0.000009988 -0.000109005 0.000020302 50 1 -0.000132652 0.000177647 -0.000253542 51 6 -0.000150332 0.002261608 -0.001619901 52 6 0.001072531 -0.001406235 0.000899199 53 6 0.000481960 -0.000021948 -0.000058240 54 6 -0.000067598 -0.000197318 -0.000361276 55 6 -0.000439203 0.001055114 0.000734464 56 6 0.000048559 -0.000504382 0.000536051 57 1 -0.000127908 -0.000303956 0.000147649 58 1 0.000035396 -0.000043539 0.000067648 59 1 -0.000024599 -0.000056568 -0.000130971 60 1 -0.000032822 0.000134375 -0.000080813 61 1 -0.000045098 0.000224861 -0.000228775 62 6 0.001020970 0.001215361 -0.001782747 63 6 0.000891783 -0.000614024 -0.000686723 64 6 0.000127591 -0.000446371 -0.000388971 65 6 -0.000172883 -0.000047386 0.000194490 66 6 -0.000449436 0.000259310 0.000233249 67 6 -0.000204502 -0.000332445 0.000813344 68 1 -0.000321361 -0.000687046 -0.000668394 69 1 0.000031809 0.000033214 -0.000007882 70 1 0.000058310 0.000034908 0.000049449 71 1 0.000069201 -0.000018568 0.000017763 72 1 -0.000657064 0.000375092 0.000243784 ------------------------------------------------------------------- Cartesian Forces: Max 0.002261608 RMS 0.000590633 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003212832 RMS 0.000553953 Search for a local minimum. Step number 72 out of a maximum of 406 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 19 20 21 22 23 24 25 26 27 29 30 31 32 33 28 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 DE= 4.14D-04 DEPred=-2.58D-06 R=-1.60D+02 Trust test=-1.60D+02 RLast= 1.67D-01 DXMaxT set to 5.00D-02 ITU= -1 -1 1 1 -1 -1 1 1 -1 -1 1 -1 -1 1 -1 1 1 1 -1 -1 ITU= -1 -1 1 -1 1 -1 1 -1 -1 1 1 -1 -1 1 -1 1 -1 1 0 1 ITU= -1 1 -1 -1 1 1 -1 -1 1 0 1 0 1 -1 1 -1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00006 0.00395 0.00525 0.00658 0.00857 Eigenvalues --- 0.01002 0.01303 0.01449 0.01633 0.01783 Eigenvalues --- 0.01901 0.02150 0.02274 0.02416 0.02456 Eigenvalues --- 0.02556 0.02577 0.02630 0.02645 0.02697 Eigenvalues --- 0.02717 0.02750 0.02766 0.02772 0.02772 Eigenvalues --- 0.02787 0.02791 0.02800 0.02801 0.02806 Eigenvalues --- 0.02809 0.02816 0.02824 0.02829 0.02836 Eigenvalues --- 0.02836 0.02840 0.02842 0.02848 0.02856 Eigenvalues --- 0.02860 0.02862 0.02865 0.02867 0.02868 Eigenvalues --- 0.02868 0.02870 0.02871 0.02874 0.02877 Eigenvalues --- 0.02879 0.02879 0.02884 0.02887 0.02887 Eigenvalues --- 0.02891 0.02897 0.02902 0.02918 0.02924 Eigenvalues --- 0.02953 0.02959 0.03006 0.03084 0.03169 Eigenvalues --- 0.03385 0.03475 0.03985 0.04313 0.13469 Eigenvalues --- 0.14691 0.15135 0.15294 0.15477 0.15824 Eigenvalues --- 0.15846 0.15885 0.15899 0.15955 0.15978 Eigenvalues --- 0.15985 0.15991 0.15994 0.15996 0.15998 Eigenvalues --- 0.15999 0.16000 0.16000 0.16001 0.16002 Eigenvalues --- 0.16003 0.16004 0.16013 0.16015 0.16034 Eigenvalues --- 0.16091 0.16126 0.16156 0.16504 0.17176 Eigenvalues --- 0.19051 0.19319 0.20782 0.21071 0.21750 Eigenvalues --- 0.21768 0.21847 0.21987 0.21995 0.21997 Eigenvalues --- 0.22001 0.22030 0.22081 0.22134 0.22236 Eigenvalues --- 0.22459 0.22625 0.23043 0.23365 0.23445 Eigenvalues --- 0.23608 0.23764 0.24567 0.24884 0.24925 Eigenvalues --- 0.25103 0.25587 0.26520 0.28140 0.32754 Eigenvalues --- 0.33080 0.33110 0.33156 0.33167 0.33195 Eigenvalues --- 0.33218 0.33233 0.33249 0.33254 0.33262 Eigenvalues --- 0.33265 0.33268 0.33272 0.33274 0.33281 Eigenvalues --- 0.33285 0.33288 0.33294 0.33319 0.33328 Eigenvalues --- 0.33342 0.33382 0.33394 0.33436 0.33571 Eigenvalues --- 0.33706 0.33752 0.33876 0.34918 0.35931 Eigenvalues --- 0.39154 0.39514 0.42744 0.45033 0.47111 Eigenvalues --- 0.48558 0.49206 0.49553 0.49780 0.49984 Eigenvalues --- 0.50120 0.50157 0.50220 0.50368 0.50408 Eigenvalues --- 0.50792 0.51182 0.51513 0.52045 0.52546 Eigenvalues --- 0.52727 0.53167 0.54045 0.54349 0.54783 Eigenvalues --- 0.55143 0.55404 0.55453 0.55662 0.56044 Eigenvalues --- 0.56155 0.56265 0.56291 0.56423 0.56497 Eigenvalues --- 0.56597 0.56660 0.56683 0.56747 0.56872 Eigenvalues --- 0.56906 0.57071 0.57139 0.57251 0.57352 Eigenvalues --- 0.57477 0.57809 0.58195 0.61270 0.65065 Eigenvalue 1 is 6.18D-05 Eigenvector: D12 D10 D11 D16 D9 1 0.31726 0.28215 0.27132 0.24509 0.23620 D26 D25 D23 D14 D46 1 -0.20817 -0.20161 -0.20028 0.18699 0.17628 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 72 71 70 69 68 67 66 65 64 63 RFO step: Lambda=-7.91661514D-04. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. RFO-DIIS uses 8 points instead of 10 EnCoef did 99 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.23936 0.00116 0.00165 0.00000 0.00000 En-DIIS coefs: 0.00000 0.52708 0.00000 0.23075 0.00000 Iteration 1 RMS(Cart)= 0.05711181 RMS(Int)= 0.00031746 Iteration 2 RMS(Cart)= 0.00078123 RMS(Int)= 0.00000533 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000533 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66947 0.00088 -0.00132 0.00000 -0.00132 2.66814 R2 2.67085 -0.00094 -0.00039 0.00000 -0.00039 2.67046 R3 2.83507 0.00054 -0.00124 0.00000 -0.00124 2.83383 R4 2.67422 -0.00254 -0.00412 0.00000 -0.00412 2.67010 R5 2.83719 -0.00051 -0.00130 0.00000 -0.00130 2.83589 R6 2.66725 0.00032 0.00188 0.00000 0.00188 2.66914 R7 2.83872 -0.00120 -0.00245 0.00000 -0.00245 2.83627 R8 2.66830 0.00090 0.00028 0.00000 0.00028 2.66859 R9 2.83826 -0.00025 -0.00308 0.00000 -0.00308 2.83517 R10 2.67376 -0.00214 -0.00302 0.00000 -0.00302 2.67073 R11 2.83561 -0.00012 -0.00002 0.00000 -0.00002 2.83559 R12 2.83668 -0.00080 -0.00094 0.00000 -0.00094 2.83574 R13 2.65038 -0.00032 0.00099 0.00000 0.00099 2.65136 R14 2.65143 -0.00019 0.00067 0.00000 0.00067 2.65210 R15 2.63620 -0.00013 -0.00065 0.00000 -0.00065 2.63555 R16 2.05260 0.00011 0.00000 0.00000 0.00000 2.05260 R17 2.63694 0.00035 0.00019 0.00000 0.00019 2.63712 R18 2.05438 -0.00013 -0.00002 0.00000 -0.00002 2.05435 R19 2.63721 0.00015 -0.00007 0.00000 -0.00007 2.63714 R20 2.05399 -0.00008 -0.00008 0.00000 -0.00008 2.05391 R21 2.63494 0.00027 0.00082 0.00000 0.00082 2.63576 R22 2.05428 -0.00001 -0.00002 0.00000 -0.00002 2.05425 R23 2.05240 0.00005 0.00061 0.00000 0.00061 2.05301 R24 2.65127 0.00020 -0.00027 0.00000 -0.00027 2.65100 R25 2.64988 -0.00037 0.00094 0.00000 0.00094 2.65082 R26 2.63484 0.00025 0.00075 0.00000 0.00075 2.63559 R27 2.05315 -0.00026 0.00026 0.00000 0.00026 2.05341 R28 2.63737 0.00008 0.00015 0.00000 0.00015 2.63753 R29 2.05447 -0.00006 -0.00020 0.00000 -0.00020 2.05428 R30 2.63742 0.00012 0.00007 0.00000 0.00007 2.63749 R31 2.05389 -0.00005 0.00001 0.00000 0.00001 2.05390 R32 2.63570 0.00002 -0.00012 0.00000 -0.00012 2.63558 R33 2.05439 -0.00015 -0.00009 0.00000 -0.00009 2.05430 R34 2.05359 -0.00017 -0.00071 0.00000 -0.00071 2.05289 R35 2.64686 0.00142 0.00357 0.00000 0.00357 2.65044 R36 2.64946 0.00020 0.00051 0.00000 0.00051 2.64997 R37 2.63562 0.00011 0.00037 0.00000 0.00037 2.63600 R38 2.05295 0.00001 0.00022 0.00000 0.00022 2.05317 R39 2.63803 -0.00031 -0.00080 0.00000 -0.00080 2.63723 R40 2.05422 -0.00003 0.00006 0.00000 0.00006 2.05428 R41 2.63812 -0.00009 -0.00054 0.00000 -0.00054 2.63758 R42 2.05403 -0.00007 -0.00006 0.00000 -0.00006 2.05397 R43 2.63525 0.00012 0.00038 0.00000 0.00038 2.63563 R44 2.05421 -0.00005 0.00002 0.00000 0.00002 2.05423 R45 2.05320 -0.00011 -0.00024 0.00000 -0.00024 2.05297 R46 2.65025 -0.00008 0.00102 0.00000 0.00102 2.65126 R47 2.64929 0.00036 0.00241 0.00000 0.00241 2.65170 R48 2.63564 0.00006 -0.00014 0.00000 -0.00014 2.63550 R49 2.05203 0.00032 0.00066 0.00000 0.00066 2.05270 R50 2.63739 0.00022 -0.00024 0.00000 -0.00024 2.63716 R51 2.05427 -0.00009 0.00006 0.00000 0.00006 2.05433 R52 2.63706 0.00014 0.00001 0.00000 0.00001 2.63707 R53 2.05406 -0.00009 -0.00013 0.00000 -0.00013 2.05393 R54 2.63568 0.00011 0.00024 0.00000 0.00024 2.63592 R55 2.05426 -0.00002 0.00001 0.00000 0.00001 2.05427 R56 2.05213 0.00017 0.00085 0.00000 0.00085 2.05299 R57 2.64687 0.00045 0.00355 0.00000 0.00355 2.65041 R58 2.65309 -0.00016 -0.00138 0.00000 -0.00138 2.65171 R59 2.63726 -0.00030 -0.00136 0.00000 -0.00136 2.63590 R60 2.05388 -0.00025 -0.00113 0.00000 -0.00113 2.05275 R61 2.63625 0.00028 0.00085 0.00000 0.00086 2.63711 R62 2.05438 -0.00014 -0.00007 0.00000 -0.00007 2.05431 R63 2.63830 0.00001 -0.00058 0.00000 -0.00058 2.63773 R64 2.05390 -0.00006 0.00000 0.00000 0.00000 2.05391 R65 2.63348 0.00056 0.00183 0.00000 0.00183 2.63531 R66 2.05448 -0.00007 -0.00015 0.00000 -0.00015 2.05433 R67 2.05323 -0.00034 -0.00016 0.00000 -0.00016 2.05308 R68 2.65044 0.00005 -0.00031 0.00000 -0.00031 2.65013 R69 2.64674 0.00140 0.00382 0.00000 0.00381 2.65055 R70 2.63510 0.00011 0.00044 0.00000 0.00044 2.63554 R71 2.05347 -0.00018 -0.00052 0.00000 -0.00052 2.05295 R72 2.63811 -0.00007 -0.00053 0.00000 -0.00053 2.63758 R73 2.05419 -0.00004 0.00001 0.00000 0.00001 2.05420 R74 2.63805 -0.00031 -0.00072 0.00000 -0.00072 2.63733 R75 2.05404 -0.00008 -0.00008 0.00000 -0.00008 2.05396 R76 2.63539 0.00015 0.00041 0.00000 0.00041 2.63580 R77 2.05423 -0.00005 0.00006 0.00000 0.00006 2.05428 R78 2.05305 -0.00002 0.00025 0.00000 0.00025 2.05330 A1 2.09710 -0.00078 -0.00266 0.00000 -0.00264 2.09446 A2 2.08435 0.00314 0.00852 0.00000 0.00852 2.09287 A3 2.10173 -0.00236 -0.00586 0.00000 -0.00587 2.09586 A4 2.09438 -0.00008 0.00085 0.00000 0.00087 2.09524 A5 2.08860 0.00279 0.00464 0.00000 0.00463 2.09324 A6 2.10013 -0.00270 -0.00543 0.00000 -0.00543 2.09470 A7 2.09115 0.00096 0.00244 0.00000 0.00246 2.09361 A8 2.09864 -0.00159 -0.00339 0.00000 -0.00339 2.09525 A9 2.09340 0.00063 0.00093 0.00000 0.00092 2.09432 A10 2.09825 -0.00107 -0.00341 0.00000 -0.00339 2.09485 A11 2.09800 -0.00106 -0.00336 0.00000 -0.00337 2.09464 A12 2.08693 0.00212 0.00677 0.00000 0.00676 2.09369 A13 2.09458 -0.00017 0.00020 0.00000 0.00022 2.09480 A14 2.08941 0.00193 0.00312 0.00000 0.00311 2.09252 A15 2.09908 -0.00175 -0.00322 0.00000 -0.00323 2.09585 A16 2.09061 0.00114 0.00276 0.00000 0.00279 2.09340 A17 2.09318 0.00004 0.00057 0.00000 0.00057 2.09374 A18 2.09939 -0.00118 -0.00336 0.00000 -0.00336 2.09604 A19 2.11372 -0.00104 -0.00443 0.00000 -0.00443 2.10929 A20 2.10586 0.00039 0.00357 0.00000 0.00357 2.10943 A21 2.06359 0.00065 0.00087 0.00000 0.00088 2.06447 A22 2.11228 -0.00061 -0.00236 0.00000 -0.00234 2.10993 A23 2.08475 -0.00005 0.00059 0.00000 0.00060 2.08535 A24 2.08615 0.00066 0.00172 0.00000 0.00173 2.08788 A25 2.09690 0.00024 0.00155 0.00000 0.00155 2.09845 A26 2.08790 -0.00009 0.00035 0.00000 0.00035 2.08825 A27 2.09838 -0.00015 -0.00190 0.00000 -0.00190 2.09648 A28 2.08414 0.00025 0.00126 0.00000 0.00126 2.08540 A29 2.09951 -0.00007 -0.00066 0.00000 -0.00066 2.09885 A30 2.09954 -0.00018 -0.00060 0.00000 -0.00060 2.09894 A31 2.10069 -0.00061 -0.00250 0.00000 -0.00249 2.09820 A32 2.09633 0.00020 0.00035 0.00000 0.00035 2.09668 A33 2.08616 0.00040 0.00215 0.00000 0.00214 2.08830 A34 2.10872 0.00008 0.00118 0.00000 0.00119 2.10992 A35 2.08627 -0.00035 -0.00274 0.00000 -0.00274 2.08353 A36 2.08820 0.00027 0.00155 0.00000 0.00154 2.08974 A37 2.09598 0.00203 0.00906 0.00000 0.00906 2.10504 A38 2.12273 -0.00240 -0.01001 0.00000 -0.01000 2.11273 A39 2.06443 0.00037 0.00097 0.00000 0.00097 2.06540 A40 2.10824 0.00021 0.00127 0.00000 0.00128 2.10952 A41 2.08487 -0.00020 -0.00104 0.00000 -0.00103 2.08384 A42 2.09007 -0.00001 -0.00027 0.00000 -0.00026 2.08981 A43 2.10057 -0.00063 -0.00238 0.00000 -0.00237 2.09819 A44 2.08716 0.00034 0.00141 0.00000 0.00141 2.08857 A45 2.09545 0.00029 0.00097 0.00000 0.00097 2.09642 A46 2.08439 0.00025 0.00110 0.00000 0.00110 2.08549 A47 2.09953 -0.00018 -0.00059 0.00000 -0.00059 2.09893 A48 2.09927 -0.00006 -0.00051 0.00000 -0.00051 2.09876 A49 2.09665 0.00032 0.00137 0.00000 0.00137 2.09802 A50 2.09796 -0.00015 -0.00128 0.00000 -0.00128 2.09668 A51 2.08857 -0.00018 -0.00008 0.00000 -0.00008 2.08849 A52 2.11208 -0.00052 -0.00234 0.00000 -0.00234 2.10974 A53 2.08263 0.00016 0.00083 0.00000 0.00084 2.08347 A54 2.08844 0.00036 0.00152 0.00000 0.00153 2.08997 A55 2.10193 0.00057 0.00609 0.00000 0.00610 2.10803 A56 2.11185 -0.00006 -0.00417 0.00000 -0.00416 2.10769 A57 2.06938 -0.00051 -0.00191 0.00000 -0.00191 2.06747 A58 2.10795 0.00009 0.00041 0.00000 0.00042 2.10837 A59 2.07839 0.00062 0.00447 0.00000 0.00448 2.08287 A60 2.09678 -0.00071 -0.00485 0.00000 -0.00484 2.09194 A61 2.09720 0.00005 0.00040 0.00000 0.00040 2.09760 A62 2.08905 0.00003 -0.00010 0.00000 -0.00009 2.08896 A63 2.09692 -0.00008 -0.00030 0.00000 -0.00030 2.09661 A64 2.08703 0.00000 -0.00032 0.00000 -0.00032 2.08672 A65 2.09799 -0.00001 0.00021 0.00000 0.00021 2.09820 A66 2.09816 0.00000 0.00011 0.00000 0.00011 2.09827 A67 2.09653 0.00035 0.00088 0.00000 0.00088 2.09741 A68 2.09663 -0.00013 -0.00001 0.00000 -0.00000 2.09663 A69 2.08999 -0.00021 -0.00085 0.00000 -0.00085 2.08914 A70 2.10819 0.00002 0.00056 0.00000 0.00057 2.10876 A71 2.08062 0.00036 0.00220 0.00000 0.00221 2.08283 A72 2.09420 -0.00037 -0.00263 0.00000 -0.00263 2.09157 A73 2.10786 -0.00030 -0.00049 0.00000 -0.00049 2.10737 A74 2.10961 0.00000 0.00128 0.00000 0.00128 2.11089 A75 2.06572 0.00030 -0.00079 0.00000 -0.00079 2.06493 A76 2.11118 -0.00047 -0.00137 0.00000 -0.00136 2.10982 A77 2.08274 0.00015 0.00225 0.00000 0.00225 2.08499 A78 2.08927 0.00032 -0.00090 0.00000 -0.00090 2.08837 A79 2.09647 0.00029 0.00175 0.00000 0.00175 2.09822 A80 2.08843 -0.00009 0.00006 0.00000 0.00006 2.08849 A81 2.09829 -0.00020 -0.00181 0.00000 -0.00181 2.09647 A82 2.08507 0.00017 0.00055 0.00000 0.00055 2.08562 A83 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0.00112 D158 -3.13823 -0.00002 -0.00069 0.00000 -0.00069 -3.13892 D159 -3.13974 -0.00013 -0.00082 0.00000 -0.00082 -3.14055 D160 0.00049 -0.00002 0.00211 0.00000 0.00211 0.00259 D161 -0.00570 0.00029 0.00740 0.00000 0.00740 0.00170 D162 3.13934 0.00011 0.00276 0.00000 0.00275 -3.14109 D163 3.13726 0.00019 0.00448 0.00000 0.00448 -3.14145 D164 -0.00089 0.00001 -0.00016 0.00000 -0.00017 -0.00105 D165 0.00332 -0.00020 -0.00523 0.00000 -0.00524 -0.00192 D166 3.14038 -0.00011 -0.00874 0.00000 -0.00876 3.13163 D167 3.14148 -0.00003 -0.00061 0.00000 -0.00061 3.14087 D168 -0.00464 0.00006 -0.00412 0.00000 -0.00413 -0.00877 D169 -3.13861 -0.00006 0.00213 0.00000 0.00214 -3.13647 D170 0.01980 -0.00031 -0.00810 0.00000 -0.00809 0.01171 D171 0.00269 0.00007 0.00124 0.00000 0.00124 0.00392 D172 -3.12209 -0.00018 -0.00899 0.00000 -0.00899 -3.13108 D173 -3.13155 -0.00015 -0.00683 0.00000 -0.00683 -3.13837 D174 0.02345 -0.00028 -0.01535 0.00000 -0.01535 0.00810 D175 0.01034 -0.00028 -0.00593 0.00000 -0.00593 0.00442 D176 -3.11785 -0.00042 -0.01445 0.00000 -0.01444 -3.13229 D177 -0.01275 0.00017 0.00444 0.00000 0.00444 -0.00831 D178 3.13807 -0.00006 -0.00061 0.00000 -0.00062 3.13745 D179 3.11189 0.00043 0.01477 0.00000 0.01478 3.12666 D180 -0.02049 0.00021 0.00972 0.00000 0.00972 -0.01077 D181 0.00974 -0.00020 -0.00546 0.00000 -0.00546 0.00429 D182 -3.13347 -0.00013 -0.00395 0.00000 -0.00395 -3.13743 D183 -3.14110 0.00002 -0.00039 0.00000 -0.00039 -3.14149 D184 -0.00113 0.00010 0.00111 0.00000 0.00111 -0.00002 D185 0.00318 0.00000 0.00082 0.00000 0.00082 0.00399 D186 3.13719 0.00018 0.00421 0.00000 0.00421 3.14140 D187 -3.13679 -0.00008 -0.00069 0.00000 -0.00069 -3.13748 D188 -0.00278 0.00010 0.00271 0.00000 0.00271 -0.00007 D189 -0.01336 0.00025 0.00495 0.00000 0.00495 -0.00841 D190 3.11469 0.00039 0.01358 0.00000 0.01358 3.12827 D191 3.13578 0.00007 0.00157 0.00000 0.00156 3.13734 D192 -0.01936 0.00021 0.01019 0.00000 0.01020 -0.00916 Item Value Threshold Converged? Maximum Force 0.003213 0.000450 NO RMS Force 0.000554 0.000300 NO Maximum Displacement 0.279093 0.001800 NO RMS Displacement 0.057335 0.001200 NO Predicted change in Energy=-3.621127D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C42H30 Framework group C1[X(C42H30)] Deg. of freedom 210 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.368661 -0.352169 0.008902 2 6 0 -0.988414 1.007584 0.007646 3 6 0 0.379996 1.359578 0.008254 4 6 0 1.367890 0.350088 0.008260 5 6 0 0.988297 -1.010091 0.006736 6 6 0 -0.380406 -1.362287 0.009125 7 6 0 -0.785564 -2.807162 0.006329 8 6 0 -0.534627 -3.622664 -1.107454 9 6 0 -0.911559 -4.965431 -1.111191 10 6 0 -1.546857 -5.519998 0.000693 11 6 0 -1.802241 -4.720485 1.115601 12 6 0 -1.426619 -3.377229 1.117046 13 1 0 -1.633790 -2.760744 1.987281 14 1 0 -2.296429 -5.141647 1.987443 15 1 0 -1.840839 -6.566363 -0.001849 16 1 0 -0.708288 -5.578610 -1.985556 17 1 0 -0.034209 -3.203012 -1.975372 18 6 0 2.040261 -2.080058 -0.004428 19 6 0 2.860655 -2.263519 -1.127498 20 6 0 3.845139 -3.251336 -1.140758 21 6 0 4.029720 -4.074084 -0.028531 22 6 0 3.219785 -3.902381 1.095077 23 6 0 2.233373 -2.916454 1.105013 24 1 0 1.603557 -2.792947 1.981490 25 1 0 3.354772 -4.537131 1.967216 26 1 0 4.797429 -4.843399 -0.037714 27 1 0 4.469632 -3.376786 -2.021669 28 1 0 2.729309 -1.621789 -1.994487 29 6 0 2.821279 0.722353 0.010794 30 6 0 3.626691 0.463039 1.129372 31 6 0 4.976626 0.814354 1.134419 32 6 0 5.547660 1.422172 0.015458 33 6 0 4.757983 1.680312 -1.106098 34 6 0 3.406069 1.337440 -1.105514 35 1 0 2.793108 1.554046 -1.975911 36 1 0 5.193206 2.153534 -1.982637 37 1 0 6.600496 1.692191 0.017162 38 1 0 5.583233 0.608621 2.012735 39 1 0 3.190262 -0.020277 1.999081 40 6 0 0.784209 2.805005 0.004233 41 6 0 0.533985 3.616588 -1.112502 42 6 0 0.911190 4.959228 -1.120632 43 6 0 1.545763 5.517261 -0.010045 44 6 0 1.800303 4.721548 1.107722 45 6 0 1.424531 3.378262 1.113460 46 1 0 1.631847 2.764434 1.985519 47 1 0 2.294524 5.145478 1.978211 48 1 0 1.840213 6.563493 -0.015929 49 1 0 0.708842 5.569591 -1.997162 50 1 0 0.035209 3.193210 -1.979618 51 6 0 -2.039180 2.078985 0.000441 52 6 0 -2.224613 2.920137 1.107324 53 6 0 -3.208901 3.908432 1.098721 54 6 0 -4.024793 4.077414 -0.020735 55 6 0 -3.848775 3.249066 -1.130323 56 6 0 -2.866403 2.259335 -1.118582 57 1 0 -2.742607 1.613024 -1.983054 58 1 0 -4.478223 3.371865 -2.008111 59 1 0 -4.790312 4.848918 -0.029104 60 1 0 -3.337241 4.546896 1.969163 61 1 0 -1.591250 2.798657 1.981435 62 6 0 -2.821862 -0.722300 0.009959 63 6 0 -3.405197 -1.333621 -1.109281 64 6 0 -4.757746 -1.673755 -1.114240 65 6 0 -5.549761 -1.416943 0.005970 66 6 0 -4.980229 -0.813261 1.127995 67 6 0 -3.629641 -0.464844 1.127335 68 1 0 -3.194761 0.016188 1.999172 69 1 0 -5.588545 -0.608843 2.005438 70 1 0 -6.603056 -1.685152 0.004585 71 1 0 -5.191659 -2.143479 -1.993289 72 1 0 -2.790566 -1.548618 -1.978886 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0972982 0.0968681 0.0531838 Standard basis: 6-31G(d) (6D, 7F) There are 690 symmetry adapted cartesian basis functions of A symmetry. There are 690 symmetry adapted basis functions of A symmetry. 690 basis functions, 1296 primitive gaussians, 690 cartesian basis functions 141 alpha electrons 141 beta electrons nuclear repulsion energy 4601.8461434786 Hartrees. NAtoms= 72 NActive= 72 NUniq= 72 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 690 RedAO= T EigKep= 1.37D-04 NBF= 690 NBsUse= 690 1.00D-06 EigRej= -1.00D+00 NBFU= 690 Initial guess from the checkpoint file: "/scratch/webmo-5066/610743/Gau-11051.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999122 -0.000122 -0.000356 -0.041885 Ang= -4.80 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1618.55038652 A.U. after 11 cycles NFock= 11 Conv=0.59D-08 -V/T= 2.0099 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000707264 -0.000539762 -0.000078622 2 6 0.000212784 -0.000030257 0.001149250 3 6 -0.000166242 -0.000074015 0.000114285 4 6 -0.000101958 -0.000206306 0.000229322 5 6 -0.000558636 -0.000085602 -0.000916653 6 6 -0.000005227 0.000301688 0.000244330 7 6 -0.000052531 -0.000311620 -0.000830792 8 6 0.000238629 -0.000203154 0.000239337 9 6 -0.000231685 0.000225363 -0.000143803 10 6 -0.000022266 0.000008696 -0.000077366 11 6 0.000028449 -0.000175867 0.000121176 12 6 0.000316068 0.000296157 0.000484276 13 1 -0.000001122 0.000151864 0.000006930 14 1 0.000023383 0.000029156 0.000043489 15 1 0.000028043 -0.000017400 0.000034457 16 1 0.000007302 -0.000052763 0.000077109 17 1 -0.000071486 -0.000035867 0.000298804 18 6 0.000610192 0.000067648 -0.000204894 19 6 0.000059307 -0.000042398 0.000234028 20 6 0.000022011 0.000115527 -0.000242851 21 6 -0.000114021 0.000008946 -0.000063331 22 6 0.000111850 -0.000022419 -0.000017552 23 6 -0.000465420 0.000083390 0.000321728 24 1 -0.000085656 0.000044132 0.000021249 25 1 -0.000056851 0.000067107 -0.000007298 26 1 -0.000003508 0.000000443 0.000067422 27 1 -0.000047142 -0.000024081 0.000017399 28 1 -0.000040220 -0.000242584 -0.000068980 29 6 0.000159689 0.000001197 0.000004167 30 6 -0.000074337 0.000143057 0.000066711 31 6 -0.000062447 -0.000106943 -0.000310773 32 6 0.000236971 0.000128352 0.000068203 33 6 -0.000086605 -0.000058548 0.000149656 34 6 -0.000055361 -0.000036138 0.000242440 35 1 0.000170811 0.000022224 -0.000162075 36 1 -0.000042788 -0.000035662 -0.000009345 37 1 -0.000045307 -0.000002182 0.000003550 38 1 -0.000046030 0.000042921 -0.000019560 39 1 0.000057443 0.000068794 0.000159600 40 6 0.000140848 0.000154968 0.000596937 41 6 -0.000187307 -0.000188084 -0.000092048 42 6 0.000216405 0.000206057 0.000065295 43 6 0.000022788 0.000039251 0.000134187 44 6 -0.000036855 -0.000219366 -0.000120336 45 6 -0.000243297 0.000143219 -0.000478041 46 1 0.000005478 0.000127813 -0.000062021 47 1 -0.000040163 0.000016209 -0.000053302 48 1 -0.000036788 -0.000021826 -0.000031684 49 1 -0.000013561 -0.000061096 -0.000060023 50 1 0.000013282 -0.000144951 -0.000218076 51 6 -0.000753508 0.000689437 -0.000134331 52 6 0.000366551 -0.000190884 -0.000300577 53 6 -0.000009292 -0.000128742 -0.000020969 54 6 0.000104161 0.000131433 0.000041841 55 6 -0.000043242 0.000199887 0.000250114 56 6 -0.000027207 -0.000306580 -0.000112550 57 1 0.000094797 -0.000127890 0.000134116 58 1 0.000043316 -0.000053245 -0.000000775 59 1 -0.000011297 -0.000037419 -0.000082302 60 1 0.000048027 0.000074886 -0.000012616 61 1 0.000162773 0.000033580 -0.000013865 62 6 -0.000427084 0.000068692 -0.000486881 63 6 0.000023056 -0.000151101 -0.000205615 64 6 0.000037493 -0.000108540 -0.000139006 65 6 -0.000192833 0.000079414 -0.000112680 66 6 0.000017093 -0.000008110 0.000229564 67 6 0.000236292 0.000126712 0.000102345 68 1 -0.000033862 0.000037153 -0.000212387 69 1 0.000048983 0.000050945 0.000016262 70 1 0.000036090 0.000014660 0.000012504 71 1 0.000030258 -0.000042263 -0.000003184 72 1 -0.000144742 0.000092685 0.000125082 ------------------------------------------------------------------- Cartesian Forces: Max 0.001149250 RMS 0.000218420 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001134048 RMS 0.000182521 Search for a local minimum. Step number 73 out of a maximum of 406 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 19 20 21 22 23 24 25 26 27 29 30 31 32 33 28 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 DE= -3.86D-04 DEPred=-3.62D-04 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 1.35D-01 DXNew= 8.4090D-02 4.0382D-01 Trust test= 1.06D+00 RLast= 1.35D-01 DXMaxT set to 8.41D-02 ITU= 1 -1 -1 1 1 -1 -1 1 1 -1 -1 1 -1 -1 1 -1 1 1 1 -1 ITU= -1 -1 -1 1 -1 1 -1 1 -1 -1 1 1 -1 -1 1 -1 1 -1 1 0 ITU= 1 -1 1 -1 -1 1 1 -1 -1 1 0 1 0 1 -1 1 -1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00044 0.00404 0.00619 0.00794 0.00817 Eigenvalues --- 0.01076 0.01223 0.01319 0.01632 0.01786 Eigenvalues --- 0.01833 0.02192 0.02313 0.02403 0.02465 Eigenvalues --- 0.02557 0.02569 0.02631 0.02640 0.02695 Eigenvalues --- 0.02718 0.02753 0.02764 0.02769 0.02775 Eigenvalues --- 0.02786 0.02791 0.02796 0.02802 0.02807 Eigenvalues --- 0.02808 0.02816 0.02824 0.02830 0.02833 Eigenvalues --- 0.02837 0.02839 0.02841 0.02846 0.02859 Eigenvalues --- 0.02859 0.02862 0.02865 0.02866 0.02868 Eigenvalues --- 0.02869 0.02869 0.02871 0.02874 0.02876 Eigenvalues --- 0.02878 0.02879 0.02881 0.02884 0.02888 Eigenvalues --- 0.02890 0.02896 0.02899 0.02926 0.02928 Eigenvalues --- 0.02938 0.02961 0.03007 0.03089 0.03153 Eigenvalues --- 0.03166 0.03362 0.03660 0.04265 0.13188 Eigenvalues --- 0.14636 0.14947 0.15270 0.15611 0.15775 Eigenvalues --- 0.15846 0.15891 0.15894 0.15957 0.15978 Eigenvalues --- 0.15984 0.15992 0.15993 0.15997 0.15997 Eigenvalues --- 0.16000 0.16000 0.16001 0.16001 0.16002 Eigenvalues --- 0.16003 0.16004 0.16011 0.16020 0.16036 Eigenvalues --- 0.16091 0.16100 0.16161 0.16511 0.16968 Eigenvalues --- 0.18985 0.19861 0.20797 0.21313 0.21623 Eigenvalues --- 0.21727 0.21816 0.21984 0.21995 0.21997 Eigenvalues --- 0.22001 0.22016 0.22056 0.22102 0.22236 Eigenvalues --- 0.22386 0.22655 0.23033 0.23228 0.23382 Eigenvalues --- 0.23518 0.23768 0.24376 0.24755 0.24978 Eigenvalues --- 0.25134 0.25457 0.26391 0.28091 0.32796 Eigenvalues --- 0.33042 0.33102 0.33156 0.33171 0.33191 Eigenvalues --- 0.33214 0.33231 0.33245 0.33254 0.33262 Eigenvalues --- 0.33264 0.33267 0.33272 0.33274 0.33281 Eigenvalues --- 0.33284 0.33288 0.33294 0.33325 0.33327 Eigenvalues --- 0.33340 0.33366 0.33404 0.33440 0.33523 Eigenvalues --- 0.33685 0.33723 0.33906 0.34840 0.35877 Eigenvalues --- 0.38271 0.39588 0.43124 0.44561 0.46789 Eigenvalues --- 0.48701 0.49173 0.49377 0.49760 0.49961 Eigenvalues --- 0.50122 0.50159 0.50190 0.50363 0.50385 Eigenvalues --- 0.50768 0.51203 0.51581 0.52042 0.52414 Eigenvalues --- 0.52718 0.53090 0.53922 0.54198 0.54745 Eigenvalues --- 0.55046 0.55408 0.55460 0.55552 0.55931 Eigenvalues --- 0.56148 0.56255 0.56269 0.56422 0.56481 Eigenvalues --- 0.56560 0.56627 0.56686 0.56733 0.56764 Eigenvalues --- 0.56892 0.57049 0.57109 0.57206 0.57310 Eigenvalues --- 0.57375 0.57766 0.58090 0.60469 0.64468 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 73 72 71 70 69 68 67 66 65 64 RFO step: Lambda=-9.28142971D-05. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. RFO-DIIS uses 8 points instead of 10 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.28507 0.00000 0.00000 0.71493 0.00000 En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.01151046 RMS(Int)= 0.00002148 Iteration 2 RMS(Cart)= 0.00005095 RMS(Int)= 0.00000047 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000047 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66814 0.00069 0.00050 0.00000 0.00050 2.66864 R2 2.67046 -0.00036 -0.00091 0.00000 -0.00091 2.66955 R3 2.83383 0.00063 0.00109 0.00000 0.00109 2.83491 R4 2.67010 -0.00025 -0.00044 0.00000 -0.00044 2.66966 R5 2.83589 -0.00008 -0.00038 0.00000 -0.00038 2.83550 R6 2.66914 0.00015 0.00024 0.00000 0.00024 2.66937 R7 2.83627 -0.00032 -0.00040 0.00000 -0.00040 2.83587 R8 2.66859 0.00043 0.00032 0.00000 0.00032 2.66891 R9 2.83517 0.00028 0.00015 0.00000 0.00015 2.83532 R10 2.67073 -0.00074 -0.00098 0.00000 -0.00098 2.66975 R11 2.83559 -0.00004 -0.00014 0.00000 -0.00014 2.83545 R12 2.83574 -0.00025 0.00004 0.00000 0.00004 2.83578 R13 2.65136 -0.00052 -0.00075 0.00000 -0.00075 2.65062 R14 2.65210 -0.00078 -0.00124 0.00000 -0.00124 2.65086 R15 2.63555 0.00005 0.00011 0.00000 0.00011 2.63566 R16 2.05260 0.00005 0.00023 0.00000 0.00023 2.05284 R17 2.63712 0.00015 0.00025 0.00000 0.00025 2.63738 R18 2.05435 -0.00008 -0.00015 0.00000 -0.00015 2.05420 R19 2.63714 0.00018 0.00026 0.00000 0.00026 2.63740 R20 2.05391 -0.00003 -0.00007 0.00000 -0.00007 2.05384 R21 2.63576 -0.00010 -0.00008 0.00000 -0.00008 2.63569 R22 2.05425 -0.00005 -0.00010 0.00000 -0.00010 2.05416 R23 2.05301 -0.00010 0.00003 0.00000 0.00003 2.05305 R24 2.65100 -0.00024 -0.00048 0.00000 -0.00048 2.65052 R25 2.65082 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-0.00083 0.00003 0.00100 0.00000 0.00100 0.00017 D117 -0.00804 0.00008 0.00149 0.00000 0.00149 -0.00655 D118 3.12600 0.00014 0.00533 0.00000 0.00533 3.13133 D119 3.13809 0.00001 0.00004 0.00000 0.00004 3.13813 D120 -0.01105 0.00007 0.00388 0.00000 0.00388 -0.00718 D121 -3.13890 0.00002 0.00004 0.00000 0.00004 -3.13886 D122 0.00810 -0.00004 -0.00110 0.00000 -0.00110 0.00700 D123 -0.00047 0.00009 0.00163 0.00000 0.00163 0.00116 D124 -3.13666 0.00003 0.00050 0.00000 0.00049 -3.13617 D125 3.14086 0.00006 0.00130 0.00000 0.00130 -3.14102 D126 0.00270 0.00005 0.00290 0.00000 0.00290 0.00560 D127 0.00244 -0.00001 -0.00030 0.00000 -0.00030 0.00214 D128 -3.13572 -0.00002 0.00130 0.00000 0.00130 -3.13442 D129 -0.00100 -0.00011 -0.00206 0.00000 -0.00206 -0.00306 D130 3.14008 -0.00003 -0.00066 0.00000 -0.00066 3.13942 D131 3.13517 -0.00005 -0.00093 0.00000 -0.00093 3.13425 D132 -0.00693 0.00003 0.00048 0.00000 0.00048 -0.00646 D133 0.00053 0.00005 0.00112 0.00000 0.00112 0.00165 D134 3.14129 0.00007 0.00162 0.00000 0.00162 -3.14029 D135 -3.14054 -0.00004 -0.00029 0.00000 -0.00029 -3.14084 D136 0.00021 -0.00001 0.00020 0.00000 0.00020 0.00041 D137 0.00142 0.00003 0.00021 0.00000 0.00021 0.00163 D138 3.14098 0.00001 0.00041 0.00000 0.00041 3.14139 D139 -3.13934 0.00001 -0.00029 0.00000 -0.00029 -3.13962 D140 0.00023 -0.00001 -0.00009 0.00000 -0.00009 0.00014 D141 -0.00294 -0.00005 -0.00062 0.00000 -0.00062 -0.00356 D142 3.13521 -0.00004 -0.00222 0.00000 -0.00222 3.13299 D143 3.14067 -0.00003 -0.00082 0.00000 -0.00082 3.13985 D144 -0.00437 -0.00002 -0.00242 0.00000 -0.00242 -0.00679 D145 -3.13391 -0.00014 -0.00353 0.00000 -0.00354 -3.13744 D146 0.00855 -0.00006 -0.00096 0.00000 -0.00097 0.00758 D147 0.00351 -0.00001 -0.00071 0.00000 -0.00071 0.00280 D148 -3.13722 0.00007 0.00186 0.00000 0.00186 -3.13536 D149 3.13677 0.00019 0.00494 0.00000 0.00493 -3.14148 D150 0.00320 0.00006 0.00206 0.00000 0.00206 0.00526 D151 -0.00067 0.00006 0.00213 0.00000 0.00213 0.00145 D152 -3.13424 -0.00007 -0.00075 0.00000 -0.00075 -3.13499 D153 -0.00377 -0.00004 -0.00046 0.00000 -0.00046 -0.00423 D154 3.13790 0.00003 0.00049 0.00000 0.00049 3.13839 D155 3.13696 -0.00011 -0.00304 0.00000 -0.00304 3.13392 D156 -0.00456 -0.00005 -0.00209 0.00000 -0.00209 -0.00665 D157 0.00112 0.00002 0.00023 0.00000 0.00023 0.00135 D158 -3.13892 0.00000 -0.00087 0.00000 -0.00087 -3.13979 D159 -3.14055 -0.00004 -0.00072 0.00000 -0.00072 -3.14127 D160 0.00259 -0.00006 -0.00182 0.00000 -0.00182 0.00077 D161 0.00170 0.00003 0.00118 0.00000 0.00118 0.00287 D162 -3.14109 0.00000 -0.00039 0.00000 -0.00039 -3.14148 D163 -3.14145 0.00006 0.00228 0.00000 0.00228 -3.13917 D164 -0.00105 0.00003 0.00071 0.00000 0.00071 -0.00034 D165 -0.00192 -0.00008 -0.00239 0.00000 -0.00239 -0.00430 D166 3.13163 0.00005 0.00050 0.00000 0.00049 3.13212 D167 3.14087 -0.00005 -0.00083 0.00000 -0.00083 3.14004 D168 -0.00877 0.00008 0.00205 0.00000 0.00205 -0.00672 D169 -3.13647 -0.00006 -0.00020 0.00000 -0.00020 -3.13667 D170 0.01171 -0.00010 -0.00350 0.00000 -0.00350 0.00821 D171 0.00392 -0.00002 0.00021 0.00000 0.00021 0.00414 D172 -3.13108 -0.00006 -0.00309 0.00000 -0.00309 -3.13417 D173 -3.13837 -0.00002 -0.00190 0.00000 -0.00190 -3.14027 D174 0.00810 -0.00003 -0.00208 0.00000 -0.00208 0.00602 D175 0.00442 -0.00006 -0.00232 0.00000 -0.00232 0.00210 D176 -3.13229 -0.00007 -0.00250 0.00000 -0.00250 -3.13479 D177 -0.00831 0.00008 0.00174 0.00000 0.00174 -0.00657 D178 3.13745 0.00002 0.00038 0.00000 0.00038 3.13783 D179 3.12666 0.00012 0.00506 0.00000 0.00506 3.13172 D180 -0.01077 0.00006 0.00370 0.00000 0.00370 -0.00707 D181 0.00429 -0.00005 -0.00160 0.00000 -0.00160 0.00269 D182 -3.13743 -0.00005 -0.00099 0.00000 -0.00099 -3.13842 D183 -3.14149 0.00001 -0.00024 0.00000 -0.00024 3.14146 D184 -0.00002 0.00002 0.00037 0.00000 0.00037 0.00035 D185 0.00399 -0.00003 -0.00049 0.00000 -0.00049 0.00351 D186 3.14140 0.00002 0.00054 0.00000 0.00054 -3.14124 D187 -3.13748 -0.00004 -0.00109 0.00000 -0.00109 -3.13857 D188 -0.00007 0.00002 -0.00006 0.00000 -0.00006 -0.00013 D189 -0.00841 0.00009 0.00247 0.00000 0.00247 -0.00594 D190 3.12827 0.00010 0.00266 0.00000 0.00266 3.13093 D191 3.13734 0.00004 0.00145 0.00000 0.00145 3.13879 D192 -0.00916 0.00004 0.00164 0.00000 0.00164 -0.00752 Item Value Threshold Converged? Maximum Force 0.001134 0.000450 NO RMS Force 0.000183 0.000300 YES Maximum Displacement 0.059065 0.001800 NO RMS Displacement 0.011507 0.001200 NO Predicted change in Energy=-3.624272D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C42H30 Framework group C1[X(C42H30)] Deg. of freedom 210 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.317571 -0.509117 0.001673 2 6 0 -1.099670 0.886155 0.001159 3 6 0 0.217825 1.396051 0.001631 4 6 0 1.317589 0.509554 0.002796 5 6 0 1.099858 -0.885886 0.002718 6 6 0 -0.217732 -1.395672 0.001999 7 6 0 -0.449085 -2.878355 -0.001317 8 6 0 -0.104509 -3.656550 -1.116259 9 6 0 -0.320774 -5.034404 -1.121163 10 6 0 -0.883290 -5.660879 -0.008099 11 6 0 -1.229162 -4.898238 1.108414 12 6 0 -1.015649 -3.519932 1.110061 13 1 0 -1.294412 -2.931982 1.980077 14 1 0 -1.667907 -5.375841 1.980765 15 1 0 -1.050940 -6.734714 -0.010877 16 1 0 -0.047932 -5.618781 -1.996210 17 1 0 0.341019 -3.177831 -1.983675 18 6 0 2.268291 -1.827225 -0.000668 19 6 0 3.112052 -1.919865 -1.117251 20 6 0 4.198423 -2.794574 -1.121961 21 6 0 4.464151 -3.590069 -0.006325 22 6 0 3.632998 -3.506078 1.111763 23 6 0 2.544173 -2.634547 1.112529 24 1 0 1.897534 -2.579852 1.983694 25 1 0 3.830938 -4.120746 1.986182 26 1 0 5.311880 -4.270214 -0.008367 27 1 0 4.839117 -2.852134 -1.998195 28 1 0 2.916529 -1.297524 -1.986161 29 6 0 2.717284 1.049937 0.005059 30 6 0 3.548579 0.883702 1.122458 31 6 0 4.849089 1.387706 1.127142 32 6 0 5.344924 2.061179 0.009857 33 6 0 4.528988 2.229993 -1.109846 34 6 0 3.226164 1.732042 -1.109728 35 1 0 2.593452 1.875426 -1.981068 36 1 0 4.905230 2.752961 -1.985356 37 1 0 6.359254 2.451569 0.011714 38 1 0 5.476160 1.250769 2.004417 39 1 0 3.172827 0.351937 1.992174 40 6 0 0.448931 2.878824 -0.000873 41 6 0 0.104232 3.656917 -1.115937 42 6 0 0.321202 5.034633 -1.121474 43 6 0 0.884423 5.661216 -0.008830 44 6 0 1.230412 4.898766 1.107779 45 6 0 1.016305 3.520560 1.110002 46 1 0 1.295742 2.932924 1.979949 47 1 0 1.669889 5.376420 1.979729 48 1 0 1.052644 6.734966 -0.012030 49 1 0 0.048638 5.618775 -1.996759 50 1 0 -0.340946 3.178060 -1.983439 51 6 0 -2.268536 1.827005 -0.001008 52 6 0 -2.543420 2.635156 1.111741 53 6 0 -3.632749 3.506191 1.111809 54 6 0 -4.465622 3.588695 -0.004990 55 6 0 -4.201089 2.792232 -1.120340 56 6 0 -3.114272 1.918235 -1.116456 57 1 0 -2.920030 1.295102 -1.984999 58 1 0 -4.843230 2.848539 -1.995596 59 1 0 -5.313710 4.268403 -0.006404 60 1 0 -3.829583 4.121591 1.985960 61 1 0 -1.895611 2.581892 1.982106 62 6 0 -2.716972 -1.049652 0.004941 63 6 0 -3.226440 -1.730529 -1.110304 64 6 0 -4.529338 -2.228314 -1.110350 65 6 0 -5.344719 -2.060573 0.009878 66 6 0 -4.848079 -1.388782 1.127862 67 6 0 -3.547441 -0.885260 1.123230 68 1 0 -3.171106 -0.354710 1.993474 69 1 0 -5.474631 -1.252955 2.005687 70 1 0 -6.359138 -2.450725 0.011830 71 1 0 -4.906083 -2.750073 -1.986358 72 1 0 -2.594246 -1.872740 -1.982196 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0971744 0.0970323 0.0531927 Standard basis: 6-31G(d) (6D, 7F) There are 690 symmetry adapted cartesian basis functions of A symmetry. There are 690 symmetry adapted basis functions of A symmetry. 690 basis functions, 1296 primitive gaussians, 690 cartesian basis functions 141 alpha electrons 141 beta electrons nuclear repulsion energy 4602.2699743597 Hartrees. NAtoms= 72 NActive= 72 NUniq= 72 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 690 RedAO= T EigKep= 1.37D-04 NBF= 690 NBsUse= 690 1.00D-06 EigRej= -1.00D+00 NBFU= 690 Initial guess from the checkpoint file: "/scratch/webmo-5066/610743/Gau-11051.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.998292 -0.000078 0.000023 -0.058428 Ang= -6.70 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1618.55039561 A.U. after 10 cycles NFock= 10 Conv=0.46D-08 -V/T= 2.0099 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000275713 -0.000311754 -0.000200325 2 6 -0.000013056 0.000098499 0.000417680 3 6 -0.000068275 -0.000015000 0.000062445 4 6 -0.000063851 -0.000065351 0.000195455 5 6 -0.000137934 0.000190133 -0.000395378 6 6 0.000063116 0.000109815 -0.000005516 7 6 -0.000052229 -0.000154741 -0.000229783 8 6 0.000100613 -0.000070371 0.000086072 9 6 -0.000100506 0.000097571 -0.000048439 10 6 -0.000011944 -0.000002723 -0.000047637 11 6 0.000058172 -0.000055260 0.000029287 12 6 0.000009575 0.000072936 0.000170682 13 1 0.000071733 0.000100040 -0.000033155 14 1 0.000004185 0.000007951 0.000028480 15 1 0.000007969 -0.000008607 0.000006457 16 1 0.000004373 -0.000010783 0.000039985 17 1 -0.000063210 -0.000041061 0.000072783 18 6 0.000265468 -0.000080005 -0.000062978 19 6 -0.000034151 0.000030790 0.000106443 20 6 -0.000001697 0.000009344 -0.000023847 21 6 -0.000013771 0.000026634 -0.000051080 22 6 0.000101912 -0.000030411 0.000028617 23 6 -0.000122300 0.000028507 0.000086385 24 1 -0.000028546 0.000026519 0.000017925 25 1 -0.000036751 0.000021610 -0.000014790 26 1 -0.000005403 0.000003586 0.000010448 27 1 -0.000020443 -0.000000122 0.000001251 28 1 -0.000007268 -0.000157640 -0.000071506 29 6 0.000227794 -0.000066877 0.000033103 30 6 -0.000017445 0.000040566 0.000011989 31 6 -0.000003549 -0.000039908 -0.000102271 32 6 0.000107874 0.000056247 0.000088741 33 6 -0.000060721 -0.000036387 0.000055204 34 6 -0.000050348 -0.000024903 -0.000041622 35 1 0.000007375 -0.000026900 -0.000045171 36 1 -0.000021774 -0.000007183 0.000002029 37 1 -0.000008265 0.000000586 -0.000010783 38 1 -0.000011118 0.000004384 -0.000013430 39 1 -0.000040754 0.000113280 0.000062499 40 6 0.000082450 0.000082810 0.000241954 41 6 -0.000051240 -0.000087023 -0.000057574 42 6 0.000106158 0.000084597 0.000025647 43 6 0.000007635 -0.000005361 0.000058966 44 6 -0.000080152 -0.000038927 -0.000000931 45 6 0.000001447 0.000032487 -0.000219013 46 1 -0.000067772 0.000080107 -0.000033933 47 1 -0.000005091 -0.000001927 -0.000028952 48 1 -0.000006851 -0.000007768 -0.000007355 49 1 -0.000015561 -0.000021700 -0.000033343 50 1 0.000017134 -0.000080301 -0.000070253 51 6 -0.000341476 0.000192103 0.000080763 52 6 0.000121272 -0.000063516 -0.000030342 53 6 -0.000054882 -0.000051333 -0.000051851 54 6 0.000013063 0.000111077 0.000011805 55 6 -0.000058815 -0.000027488 0.000080453 56 6 0.000112204 -0.000101125 -0.000106778 57 1 0.000025598 -0.000098834 0.000097900 58 1 0.000024701 -0.000000153 -0.000000966 59 1 0.000007744 0.000001618 -0.000015741 60 1 0.000038098 0.000016714 0.000003831 61 1 0.000049366 0.000013059 -0.000039316 62 6 -0.000312341 0.000046062 -0.000132509 63 6 -0.000008764 -0.000017870 0.000057491 64 6 0.000064092 -0.000029677 -0.000041706 65 6 -0.000098816 -0.000008213 -0.000104251 66 6 -0.000024621 -0.000006788 0.000054244 67 6 0.000061725 0.000050451 0.000081628 68 1 0.000051084 0.000097241 -0.000097072 69 1 0.000014365 0.000010647 0.000011848 70 1 0.000006042 0.000012200 0.000012999 71 1 0.000015117 -0.000012612 -0.000008691 72 1 -0.000003480 -0.000003569 0.000044798 ------------------------------------------------------------------- Cartesian Forces: Max 0.000417680 RMS 0.000092064 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000366339 RMS 0.000062490 Search for a local minimum. Step number 74 out of a maximum of 406 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 19 20 21 22 23 24 25 26 27 29 30 31 32 33 28 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 DE= -9.09D-06 DEPred=-3.62D-05 R= 2.51D-01 Trust test= 2.51D-01 RLast= 3.31D-02 DXMaxT set to 8.41D-02 ITU= 0 1 -1 -1 1 1 -1 -1 1 1 -1 -1 1 -1 -1 1 -1 1 1 1 ITU= -1 -1 -1 -1 1 -1 1 -1 1 -1 -1 1 1 -1 -1 1 -1 1 -1 1 ITU= 0 1 -1 1 -1 -1 1 1 -1 -1 1 0 1 0 1 -1 1 -1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00115 0.00433 0.00601 0.00772 0.00896 Eigenvalues --- 0.01188 0.01245 0.01364 0.01617 0.01740 Eigenvalues --- 0.01783 0.02204 0.02324 0.02354 0.02472 Eigenvalues --- 0.02550 0.02574 0.02630 0.02641 0.02698 Eigenvalues --- 0.02714 0.02749 0.02756 0.02766 0.02774 Eigenvalues --- 0.02786 0.02787 0.02795 0.02800 0.02807 Eigenvalues --- 0.02811 0.02817 0.02824 0.02830 0.02833 Eigenvalues --- 0.02837 0.02838 0.02841 0.02845 0.02857 Eigenvalues --- 0.02861 0.02862 0.02865 0.02866 0.02868 Eigenvalues --- 0.02868 0.02870 0.02871 0.02872 0.02877 Eigenvalues --- 0.02879 0.02880 0.02880 0.02885 0.02888 Eigenvalues --- 0.02889 0.02895 0.02896 0.02924 0.02932 Eigenvalues --- 0.02937 0.02959 0.02999 0.03020 0.03126 Eigenvalues --- 0.03152 0.03329 0.03653 0.04208 0.13455 Eigenvalues --- 0.14690 0.14826 0.15284 0.15658 0.15748 Eigenvalues --- 0.15817 0.15889 0.15897 0.15954 0.15977 Eigenvalues --- 0.15983 0.15993 0.15994 0.15997 0.15998 Eigenvalues --- 0.16000 0.16000 0.16001 0.16001 0.16002 Eigenvalues --- 0.16003 0.16004 0.16010 0.16021 0.16037 Eigenvalues --- 0.16074 0.16118 0.16163 0.16476 0.16992 Eigenvalues --- 0.18872 0.19973 0.20607 0.21483 0.21585 Eigenvalues --- 0.21737 0.21854 0.21981 0.21994 0.21996 Eigenvalues --- 0.22002 0.22017 0.22035 0.22126 0.22224 Eigenvalues --- 0.22449 0.22631 0.23023 0.23230 0.23377 Eigenvalues --- 0.23504 0.23783 0.24329 0.24732 0.24979 Eigenvalues --- 0.25131 0.25453 0.26351 0.27832 0.32704 Eigenvalues --- 0.33026 0.33099 0.33155 0.33167 0.33187 Eigenvalues --- 0.33209 0.33228 0.33242 0.33254 0.33262 Eigenvalues --- 0.33264 0.33266 0.33272 0.33274 0.33281 Eigenvalues --- 0.33284 0.33288 0.33292 0.33318 0.33327 Eigenvalues --- 0.33337 0.33360 0.33404 0.33419 0.33510 Eigenvalues --- 0.33591 0.33694 0.33947 0.34838 0.35876 Eigenvalues --- 0.38164 0.39899 0.43362 0.44692 0.46690 Eigenvalues --- 0.48696 0.49091 0.49512 0.49744 0.49964 Eigenvalues --- 0.50101 0.50161 0.50186 0.50357 0.50391 Eigenvalues --- 0.50786 0.51053 0.51593 0.52075 0.52409 Eigenvalues --- 0.52765 0.53114 0.53874 0.54142 0.54742 Eigenvalues --- 0.54996 0.55411 0.55418 0.55491 0.55916 Eigenvalues --- 0.56136 0.56239 0.56275 0.56421 0.56470 Eigenvalues --- 0.56536 0.56614 0.56690 0.56721 0.56756 Eigenvalues --- 0.56894 0.57039 0.57090 0.57187 0.57242 Eigenvalues --- 0.57308 0.57679 0.57948 0.60299 0.64454 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 74 73 72 71 70 69 68 67 66 65 RFO step: Lambda=-1.72061518D-05. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. RFO-DIIS uses 8 points instead of 10 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations DidBck=T Rises=T RFO-DIIS coefs: -0.11341 0.00781 0.01147 0.61919 0.07557 RFO-DIIS coefs: 0.25875 0.13818 0.00245 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00811154 RMS(Int)= 0.00001329 Iteration 2 RMS(Cart)= 0.00002366 RMS(Int)= 0.00000021 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66864 0.00037 0.00080 -0.00002 0.00078 2.66942 R2 2.66955 0.00005 -0.00012 -0.00002 -0.00015 2.66941 R3 2.83491 0.00026 0.00083 -0.00001 0.00082 2.83574 R4 2.66966 -0.00004 -0.00019 -0.00005 -0.00024 2.66942 R5 2.83550 0.00007 0.00023 0.00001 0.00024 2.83574 R6 2.66937 0.00008 0.00007 -0.00004 0.00003 2.66940 R7 2.83587 -0.00012 -0.00012 -0.00001 -0.00013 2.83574 R8 2.66891 0.00025 0.00052 0.00001 0.00053 2.66943 R9 2.83532 0.00013 0.00044 -0.00002 0.00042 2.83574 R10 2.66975 -0.00009 -0.00033 -0.00001 -0.00034 2.66941 R11 2.83545 0.00008 0.00027 0.00001 0.00028 2.83573 R12 2.83578 -0.00007 -0.00005 0.00001 -0.00004 2.83574 R13 2.65062 -0.00018 -0.00052 0.00005 -0.00047 2.65015 R14 2.65086 -0.00027 -0.00075 0.00004 -0.00071 2.65014 R15 2.63566 0.00001 0.00005 0.00000 0.00005 2.63571 R16 2.05284 -0.00003 -0.00002 -0.00003 -0.00005 2.05278 R17 2.63738 0.00006 0.00018 -0.00002 0.00016 2.63753 R18 2.05420 -0.00003 -0.00009 0.00000 -0.00009 2.05411 R19 2.63740 0.00006 0.00016 -0.00002 0.00014 2.63754 R20 2.05384 -0.00001 -0.00003 0.00000 -0.00002 2.05382 R21 2.63569 -0.00002 -0.00001 0.00002 0.00001 2.63570 R22 2.05416 -0.00002 -0.00005 0.00001 -0.00004 2.05411 R23 2.05305 -0.00012 -0.00026 0.00000 -0.00026 2.05279 R24 2.65052 -0.00014 -0.00038 0.00002 -0.00036 2.65016 R25 2.65040 -0.00012 -0.00028 0.00001 -0.00027 2.65012 R26 2.63570 -0.00001 -0.00002 0.00001 -0.00001 2.63569 R27 2.05324 -0.00017 -0.00044 -0.00002 -0.00046 2.05278 R28 2.63755 0.00000 -0.00000 -0.00001 -0.00001 2.63754 R29 2.05415 -0.00001 -0.00004 0.00001 -0.00004 2.05411 R30 2.63750 0.00002 0.00005 -0.00000 0.00005 2.63755 R31 2.05385 -0.00001 -0.00003 0.00000 -0.00003 2.05382 R32 2.63555 0.00006 0.00015 0.00001 0.00016 2.63571 R33 2.05416 -0.00002 -0.00006 0.00000 -0.00006 2.05411 R34 2.05282 -0.00000 -0.00001 -0.00003 -0.00004 2.05278 R35 2.65052 -0.00015 -0.00040 0.00002 -0.00038 2.65013 R36 2.65032 -0.00011 -0.00017 -0.00000 -0.00018 2.65014 R37 2.63572 0.00000 -0.00003 0.00001 -0.00003 2.63570 R38 2.05309 -0.00011 -0.00030 -0.00001 -0.00031 2.05278 R39 2.63733 0.00008 0.00023 -0.00001 0.00022 2.63755 R40 2.05414 -0.00001 -0.00004 0.00001 -0.00003 2.05411 R41 2.63749 0.00002 0.00006 0.00000 0.00006 2.63755 R42 2.05387 -0.00001 -0.00005 0.00000 -0.00005 2.05382 R43 2.63568 0.00001 0.00000 0.00001 0.00001 2.63569 R44 2.05413 -0.00001 -0.00003 0.00001 -0.00002 2.05411 R45 2.05287 -0.00002 -0.00008 -0.00001 -0.00009 2.05278 R46 2.65075 -0.00021 -0.00063 0.00003 -0.00060 2.65015 R47 2.65086 -0.00030 -0.00077 0.00005 -0.00072 2.65014 R48 2.63561 0.00003 0.00008 0.00000 0.00009 2.63570 R49 2.05281 -0.00002 -0.00001 -0.00001 -0.00003 2.05278 R50 2.63737 0.00007 0.00019 -0.00002 0.00017 2.63754 R51 2.05419 -0.00003 -0.00008 0.00000 -0.00008 2.05411 R52 2.63741 0.00006 0.00015 -0.00002 0.00013 2.63754 R53 2.05385 -0.00001 -0.00003 0.00000 -0.00003 2.05382 R54 2.63568 -0.00001 0.00001 0.00002 0.00003 2.63570 R55 2.05415 -0.00002 -0.00004 0.00001 -0.00004 2.05411 R56 2.05295 -0.00008 -0.00017 0.00000 -0.00017 2.05278 R57 2.65026 -0.00010 -0.00018 0.00004 -0.00014 2.65012 R58 2.65089 -0.00024 -0.00073 0.00000 -0.00073 2.65016 R59 2.63570 0.00001 0.00002 0.00000 0.00002 2.63572 R60 2.05279 0.00001 0.00002 -0.00003 -0.00001 2.05279 R61 2.63732 0.00007 0.00022 0.00000 0.00023 2.63754 R62 2.05416 -0.00002 -0.00005 0.00000 -0.00005 2.05411 R63 2.63773 -0.00005 -0.00017 -0.00002 -0.00019 2.63754 R64 2.05386 -0.00001 -0.00004 0.00000 -0.00004 2.05382 R65 2.63551 0.00003 0.00015 0.00003 0.00018 2.63569 R66 2.05415 -0.00001 -0.00004 0.00001 -0.00004 2.05411 R67 2.05311 -0.00013 -0.00030 -0.00003 -0.00033 2.05278 R68 2.65028 -0.00008 -0.00013 -0.00001 -0.00014 2.65014 R69 2.65052 -0.00017 -0.00042 0.00002 -0.00039 2.65013 R70 2.63570 0.00001 -0.00001 0.00001 -0.00001 2.63569 R71 2.05285 -0.00001 -0.00005 -0.00001 -0.00006 2.05278 R72 2.63743 0.00004 0.00012 0.00000 0.00012 2.63755 R73 2.05412 -0.00001 -0.00002 0.00001 -0.00001 2.05411 R74 2.63740 0.00007 0.00016 -0.00001 0.00015 2.63755 R75 2.05387 -0.00001 -0.00005 0.00000 -0.00005 2.05382 R76 2.63562 0.00004 0.00007 0.00001 0.00008 2.63570 R77 2.05415 -0.00001 -0.00005 0.00001 -0.00004 2.05411 R78 2.05315 -0.00012 -0.00035 -0.00002 -0.00037 2.05278 A1 2.09431 0.00002 0.00010 0.00000 0.00010 2.09442 A2 2.09432 0.00003 0.00002 0.00007 0.00010 2.09442 A3 2.09455 -0.00005 -0.00012 -0.00008 -0.00020 2.09435 A4 2.09498 -0.00012 -0.00057 -0.00001 -0.00059 2.09440 A5 2.09361 0.00018 0.00069 0.00008 0.00077 2.09439 A6 2.09459 -0.00006 -0.00012 -0.00007 -0.00019 2.09440 A7 2.09389 0.00008 0.00046 0.00002 0.00048 2.09437 A8 2.09468 -0.00006 -0.00023 -0.00003 -0.00026 2.09442 A9 2.09462 -0.00002 -0.00022 0.00000 -0.00022 2.09440 A10 2.09445 0.00000 -0.00003 -0.00000 -0.00004 2.09442 A11 2.09471 -0.00005 -0.00025 -0.00007 -0.00033 2.09439 A12 2.09402 0.00005 0.00029 0.00007 0.00036 2.09438 A13 2.09475 -0.00005 -0.00033 -0.00002 -0.00035 2.09440 A14 2.09419 0.00005 0.00018 0.00002 0.00019 2.09438 A15 2.09425 -0.00001 0.00016 0.00001 0.00016 2.09441 A16 2.09399 0.00007 0.00038 0.00001 0.00039 2.09438 A17 2.09444 0.00001 -0.00005 -0.00004 -0.00009 2.09435 A18 2.09475 -0.00007 -0.00033 0.00003 -0.00030 2.09446 A19 2.10837 -0.00007 0.00000 0.00002 0.00003 2.10839 A20 2.10879 -0.00006 -0.00071 0.00002 -0.00069 2.10809 A21 2.06603 0.00013 0.00071 -0.00004 0.00067 2.06670 A22 2.10923 -0.00001 -0.00020 0.00001 -0.00019 2.10904 A23 2.08400 -0.00009 -0.00078 0.00001 -0.00076 2.08324 A24 2.08994 0.00010 0.00098 -0.00003 0.00096 2.09090 A25 2.09803 -0.00005 -0.00024 0.00000 -0.00023 2.09779 A26 2.08862 -0.00000 0.00000 0.00000 0.00000 2.08863 A27 2.09653 0.00005 0.00023 -0.00001 0.00023 2.09676 A28 2.08589 -0.00003 0.00008 0.00001 0.00010 2.08599 A29 2.09860 0.00002 -0.00000 0.00000 0.00000 2.09860 A30 2.09869 0.00001 -0.00008 -0.00001 -0.00010 2.09859 A31 2.09787 -0.00001 -0.00005 -0.00000 -0.00006 2.09781 A32 2.09664 0.00003 0.00011 -0.00001 0.00009 2.09674 A33 2.08867 -0.00002 -0.00005 0.00001 -0.00004 2.08863 A34 2.10932 -0.00002 -0.00030 0.00001 -0.00029 2.10902 A35 2.08354 -0.00004 -0.00028 0.00001 -0.00028 2.08327 A36 2.09032 0.00006 0.00059 -0.00002 0.00057 2.09089 A37 2.10795 0.00008 0.00009 -0.00001 0.00009 2.10804 A38 2.10890 -0.00015 -0.00047 0.00000 -0.00047 2.10844 A39 2.06634 0.00007 0.00037 0.00000 0.00038 2.06672 A40 2.10909 0.00001 -0.00008 0.00002 -0.00006 2.10903 A41 2.08352 -0.00004 -0.00029 0.00000 -0.00029 2.08323 A42 2.09056 0.00003 0.00038 -0.00003 0.00035 2.09091 A43 2.09790 -0.00002 -0.00007 -0.00003 -0.00011 2.09779 A44 2.08866 -0.00001 -0.00005 0.00002 -0.00002 2.08863 A45 2.09663 0.00002 0.00012 0.00001 0.00013 2.09676 A46 2.08593 -0.00002 0.00004 0.00002 0.00006 2.08599 A47 2.09864 0.00000 -0.00003 -0.00001 -0.00004 2.09860 A48 2.09862 0.00001 -0.00002 -0.00001 -0.00002 2.09860 A49 2.09782 -0.00002 -0.00003 0.00002 -0.00001 2.09781 A50 2.09665 0.00003 0.00011 0.00000 0.00011 2.09676 A51 2.08872 -0.00001 -0.00008 -0.00002 -0.00011 2.08862 A52 2.10928 -0.00003 -0.00023 -0.00003 -0.00027 2.10901 A53 2.08339 -0.00003 -0.00015 0.00003 -0.00012 2.08327 A54 2.09051 0.00006 0.00038 0.00000 0.00039 2.09089 A55 2.10764 0.00008 0.00048 0.00005 0.00053 2.10817 A56 2.10884 -0.00010 -0.00049 -0.00004 -0.00053 2.10830 A57 2.06671 0.00001 0.00001 -0.00001 0.00001 2.06671 A58 2.10887 0.00004 0.00015 0.00003 0.00018 2.10904 A59 2.08377 -0.00009 -0.00053 -0.00001 -0.00054 2.08323 A60 2.09054 0.00005 0.00038 -0.00001 0.00036 2.09091 A61 2.09782 -0.00001 -0.00001 -0.00002 -0.00003 2.09778 A62 2.08873 -0.00001 -0.00011 0.00002 -0.00009 2.08864 A63 2.09664 0.00002 0.00012 0.00001 0.00013 2.09677 A64 2.08624 -0.00008 -0.00025 0.00000 -0.00025 2.08599 A65 2.09848 0.00004 0.00012 -0.00000 0.00012 2.09860 A66 2.09846 0.00004 0.00014 -0.00000 0.00013 2.09860 A67 2.09766 0.00002 0.00012 0.00003 0.00015 2.09781 A68 2.09671 0.00001 0.00005 -0.00001 0.00004 2.09675 A69 2.08881 -0.00002 -0.00017 -0.00002 -0.00019 2.08862 A70 2.10905 0.00002 -0.00001 -0.00002 -0.00003 2.10901 A71 2.08337 -0.00004 -0.00015 0.00002 -0.00013 2.08324 A72 2.09077 0.00002 0.00016 0.00001 0.00016 2.09093 A73 2.10781 0.00002 0.00054 0.00002 0.00056 2.10837 A74 2.10945 -0.00018 -0.00136 0.00002 -0.00134 2.10812 A75 2.06592 0.00015 0.00081 -0.00004 0.00077 2.06670 A76 2.10933 -0.00003 -0.00030 0.00001 -0.00029 2.10904 A77 2.08404 -0.00010 -0.00082 0.00001 -0.00081 2.08323 A78 2.08981 0.00012 0.00112 -0.00002 0.00109 2.09091 A79 2.09798 -0.00005 -0.00020 0.00001 -0.00019 2.09780 A80 2.08865 -0.00000 -0.00002 -0.00000 -0.00002 2.08863 A81 2.09655 0.00005 0.00022 -0.00001 0.00021 2.09676 A82 2.08588 -0.00004 0.00010 0.00001 0.00010 2.08599 A83 2.09863 0.00002 -0.00003 0.00000 -0.00003 2.09860 A84 2.09867 0.00001 -0.00007 -0.00001 -0.00008 2.09860 A85 2.09792 -0.00002 -0.00010 -0.00000 -0.00010 2.09781 A86 2.09664 0.00003 0.00011 -0.00001 0.00010 2.09674 A87 2.08863 -0.00002 -0.00001 0.00001 0.00000 2.08863 A88 2.10933 -0.00002 -0.00032 0.00001 -0.00031 2.10903 A89 2.08372 -0.00006 -0.00046 0.00001 -0.00045 2.08327 A90 2.09012 0.00009 0.00079 -0.00002 0.00076 2.09088 A91 2.10931 -0.00023 -0.00089 -0.00003 -0.00092 2.10839 A92 2.10782 0.00011 0.00022 0.00004 0.00026 2.10808 A93 2.06606 0.00012 0.00067 -0.00001 0.00066 2.06672 A94 2.10946 -0.00006 -0.00042 -0.00002 -0.00044 2.10901 A95 2.08355 -0.00004 -0.00029 0.00002 -0.00028 2.08327 A96 2.09018 0.00009 0.00072 0.00000 0.00072 2.09090 A97 2.09784 -0.00002 -0.00005 0.00002 -0.00003 2.09780 A98 2.08866 -0.00001 -0.00002 -0.00001 -0.00004 2.08862 A99 2.09669 0.00003 0.00007 -0.00001 0.00007 2.09676 A100 2.08586 -0.00001 0.00012 0.00001 0.00013 2.08600 A101 2.09866 0.00001 -0.00006 -0.00000 -0.00006 2.09860 A102 2.09866 -0.00000 -0.00006 -0.00001 -0.00007 2.09859 A103 2.09791 -0.00002 -0.00010 -0.00003 -0.00012 2.09779 A104 2.09658 0.00003 0.00017 0.00001 0.00018 2.09675 A105 2.08869 -0.00001 -0.00007 0.00002 -0.00005 2.08864 A106 2.10923 -0.00001 -0.00022 0.00003 -0.00020 2.10903 A107 2.08356 -0.00005 -0.00034 0.00001 -0.00033 2.08323 A108 2.09039 0.00006 0.00057 -0.00004 0.00053 2.09091 A109 2.10838 0.00000 -0.00004 -0.00006 -0.00010 2.10828 A110 2.10811 -0.00001 0.00002 0.00006 0.00008 2.10819 A111 2.06670 0.00001 0.00001 0.00000 0.00002 2.06672 A112 2.10905 0.00002 -0.00001 -0.00003 -0.00004 2.10901 A113 2.08333 -0.00004 -0.00012 0.00002 -0.00010 2.08323 A114 2.09080 0.00002 0.00013 0.00001 0.00014 2.09094 A115 2.09766 0.00001 0.00012 0.00003 0.00015 2.09781 A116 2.08875 -0.00001 -0.00011 -0.00002 -0.00013 2.08862 A117 2.09677 0.00000 -0.00001 -0.00001 -0.00002 2.09675 A118 2.08623 -0.00008 -0.00024 0.00000 -0.00024 2.08599 A119 2.09853 0.00003 0.00006 -0.00001 0.00006 2.09859 A120 2.09842 0.00004 0.00018 0.00000 0.00018 2.09860 A121 2.09782 -0.00001 -0.00002 -0.00003 -0.00004 2.09778 A122 2.09662 0.00002 0.00013 0.00001 0.00014 2.09677 A123 2.08874 -0.00001 -0.00011 0.00001 -0.00010 2.08864 A124 2.10888 0.00004 0.00014 0.00002 0.00016 2.10904 A125 2.08376 -0.00009 -0.00053 -0.00001 -0.00053 2.08323 A126 2.09053 0.00006 0.00039 -0.00001 0.00037 2.09091 D1 -0.00054 -0.00001 0.00015 -0.00007 0.00008 -0.00046 D2 3.14019 0.00004 0.00075 -0.00006 0.00069 3.14088 D3 3.13869 0.00003 0.00237 0.00005 0.00241 3.14111 D4 -0.00376 0.00009 0.00297 0.00006 0.00303 -0.00074 D5 0.00074 -0.00000 -0.00078 0.00013 -0.00065 0.00009 D6 -3.13862 -0.00004 -0.00325 0.00016 -0.00310 3.14147 D7 -3.13849 -0.00004 -0.00300 0.00001 -0.00299 -3.14148 D8 0.00533 -0.00008 -0.00547 0.00004 -0.00544 -0.00010 D9 1.95588 0.00002 0.00126 -0.00010 0.00116 1.95704 D10 -1.18491 0.00000 0.00038 -0.00021 0.00017 -1.18474 D11 -1.18808 0.00006 0.00348 0.00002 0.00350 -1.18458 D12 1.95432 0.00005 0.00260 -0.00009 0.00251 1.95683 D13 -0.00015 0.00001 0.00058 -0.00004 0.00054 0.00039 D14 3.14009 0.00003 0.00215 -0.00005 0.00210 -3.14100 D15 -3.14088 -0.00004 -0.00001 -0.00006 -0.00007 -3.14095 D16 -0.00065 -0.00003 0.00155 -0.00007 0.00149 0.00084 D17 1.96071 -0.00004 -0.00389 0.00011 -0.00379 1.95693 D18 -1.17950 -0.00007 -0.00533 0.00010 -0.00523 -1.18473 D19 -1.18174 0.00001 -0.00330 0.00012 -0.00317 -1.18491 D20 1.96123 -0.00002 -0.00473 0.00011 -0.00462 1.95661 D21 0.00063 0.00000 -0.00069 0.00011 -0.00058 0.00005 D22 -3.14024 -0.00001 -0.00132 0.00003 -0.00129 -3.14153 D23 -3.13960 -0.00001 -0.00225 0.00012 -0.00213 3.14145 D24 0.00272 -0.00003 -0.00288 0.00003 -0.00285 -0.00013 D25 -1.17749 -0.00007 -0.00725 -0.00012 -0.00737 -1.18486 D26 1.96572 -0.00010 -0.00900 -0.00007 -0.00907 1.95665 D27 1.96275 -0.00006 -0.00569 -0.00013 -0.00581 1.95693 D28 -1.17723 -0.00008 -0.00743 -0.00008 -0.00751 -1.18475 D29 -0.00043 -0.00002 0.00006 -0.00006 -0.00000 -0.00043 D30 3.13803 0.00008 0.00273 -0.00001 0.00272 3.14075 D31 3.14044 -0.00000 0.00068 0.00003 0.00071 3.14115 D32 -0.00428 0.00010 0.00336 0.00008 0.00343 -0.00085 D33 1.95751 0.00002 -0.00052 0.00007 -0.00045 1.95706 D34 -1.18504 0.00004 0.00056 0.00012 0.00067 -1.18437 D35 -1.18336 0.00000 -0.00115 -0.00002 -0.00117 -1.18452 D36 1.95727 0.00002 -0.00007 0.00003 -0.00004 1.95723 D37 -0.00026 0.00002 0.00068 -0.00006 0.00062 0.00036 D38 3.13910 0.00005 0.00315 -0.00009 0.00306 -3.14102 D39 -3.13872 -0.00009 -0.00199 -0.00011 -0.00210 -3.14082 D40 0.00064 -0.00005 0.00048 -0.00014 0.00034 0.00098 D41 -1.18040 -0.00007 -0.00428 0.00014 -0.00414 -1.18454 D42 1.96000 -0.00005 -0.00297 0.00008 -0.00289 1.95710 D43 1.95806 0.00003 -0.00160 0.00019 -0.00141 1.95665 D44 -1.18473 0.00005 -0.00030 0.00013 -0.00017 -1.18490 D45 1.96139 -0.00007 -0.00445 -0.00006 -0.00452 1.95687 D46 -1.17974 -0.00007 -0.00504 0.00003 -0.00501 -1.18475 D47 -1.17797 -0.00011 -0.00693 -0.00003 -0.00696 -1.18493 D48 1.96409 -0.00011 -0.00752 0.00006 -0.00745 1.95663 D49 -3.14004 0.00003 0.00079 0.00009 0.00088 -3.13917 D50 0.00701 -0.00002 -0.00106 0.00011 -0.00095 0.00606 D51 0.00109 0.00004 0.00136 -0.00001 0.00136 0.00245 D52 -3.13504 -0.00002 -0.00049 0.00002 -0.00047 -3.13551 D53 -3.13995 0.00001 0.00074 0.00001 0.00074 -3.13921 D54 0.00614 -0.00002 -0.00006 -0.00009 -0.00015 0.00599 D55 0.00210 0.00001 0.00016 0.00010 0.00026 0.00236 D56 -3.13499 -0.00002 -0.00064 0.00000 -0.00064 -3.13563 D57 -0.00291 -0.00006 -0.00188 -0.00008 -0.00196 -0.00487 D58 3.13988 -0.00002 -0.00074 0.00001 -0.00073 3.13915 D59 3.13320 -0.00000 -0.00003 -0.00011 -0.00013 3.13307 D60 -0.00719 0.00003 0.00112 -0.00002 0.00110 -0.00609 D61 0.00151 0.00003 0.00084 0.00007 0.00091 0.00243 D62 -3.14030 0.00003 0.00108 0.00003 0.00111 -3.13919 D63 -3.14128 -0.00001 -0.00030 -0.00002 -0.00032 3.14158 D64 0.00010 -0.00000 -0.00007 -0.00006 -0.00013 -0.00003 D65 0.00166 0.00002 0.00067 0.00003 0.00069 0.00235 D66 -3.14158 0.00000 -0.00005 0.00003 -0.00003 3.14158 D67 -3.13972 0.00002 0.00043 0.00006 0.00050 -3.13922 D68 0.00023 -0.00001 -0.00029 0.00006 -0.00022 0.00001 D69 -0.00349 -0.00004 -0.00117 -0.00011 -0.00129 -0.00478 D70 3.13358 -0.00001 -0.00037 -0.00001 -0.00039 3.13319 D71 3.13973 -0.00002 -0.00046 -0.00011 -0.00057 3.13916 D72 -0.00638 0.00001 0.00034 -0.00001 0.00033 -0.00605 D73 -3.14141 0.00005 0.00241 -0.00010 0.00231 -3.13910 D74 0.00503 0.00001 0.00116 -0.00010 0.00106 0.00610 D75 0.00135 0.00002 0.00114 -0.00004 0.00110 0.00245 D76 -3.13539 -0.00001 -0.00011 -0.00004 -0.00015 -3.13554 D77 -3.13742 -0.00004 -0.00194 0.00008 -0.00186 -3.13929 D78 0.00740 -0.00002 -0.00137 -0.00002 -0.00139 0.00600 D79 0.00300 -0.00001 -0.00067 0.00002 -0.00065 0.00235 D80 -3.13536 0.00001 -0.00010 -0.00008 -0.00018 -3.13554 D81 -0.00431 -0.00002 -0.00050 0.00005 -0.00046 -0.00477 D82 3.13993 -0.00002 -0.00079 0.00001 -0.00078 3.13915 D83 3.13241 0.00002 0.00075 0.00005 0.00080 3.13321 D84 -0.00653 0.00001 0.00046 0.00001 0.00047 -0.00606 D85 0.00290 -0.00001 -0.00061 -0.00004 -0.00065 0.00225 D86 -3.13908 -0.00000 -0.00014 -0.00005 -0.00019 -3.13927 D87 -3.14136 -0.00000 -0.00032 -0.00000 -0.00032 3.14151 D88 -0.00015 0.00001 0.00015 -0.00001 0.00014 -0.00001 D89 0.00142 0.00002 0.00107 0.00003 0.00109 0.00251 D90 -3.14118 -0.00001 -0.00033 -0.00003 -0.00036 -3.14154 D91 -3.13979 0.00002 0.00060 0.00003 0.00063 -3.13916 D92 0.00080 -0.00002 -0.00080 -0.00003 -0.00082 -0.00003 D93 -0.00441 -0.00001 -0.00042 -0.00001 -0.00044 -0.00485 D94 3.13394 -0.00003 -0.00100 0.00009 -0.00091 3.13303 D95 3.13819 0.00002 0.00097 0.00004 0.00101 3.13919 D96 -0.00665 0.00001 0.00039 0.00014 0.00053 -0.00612 D97 -3.13940 -0.00000 0.00032 0.00008 0.00040 -3.13900 D98 0.00619 -0.00000 0.00006 0.00003 0.00009 0.00628 D99 0.00313 -0.00002 -0.00073 0.00003 -0.00070 0.00243 D100 -3.13446 -0.00002 -0.00100 -0.00001 -0.00101 -3.13547 D101 -3.13726 -0.00004 -0.00196 -0.00009 -0.00205 -3.13931 D102 0.00803 -0.00003 -0.00191 -0.00014 -0.00205 0.00598 D103 0.00339 -0.00002 -0.00090 -0.00005 -0.00095 0.00244 D104 -3.13450 -0.00001 -0.00085 -0.00010 -0.00095 -3.13545 D105 -0.00653 0.00004 0.00165 -0.00001 0.00164 -0.00489 D106 3.13837 0.00001 0.00077 -0.00000 0.00077 3.13913 D107 3.13105 0.00004 0.00192 0.00003 0.00195 3.13300 D108 -0.00724 0.00001 0.00103 0.00005 0.00108 -0.00617 D109 0.00335 -0.00002 -0.00092 0.00001 -0.00092 0.00243 D110 -3.13839 -0.00002 -0.00078 0.00001 -0.00078 -3.13917 D111 -3.14156 0.00001 -0.00003 -0.00001 -0.00004 3.14158 D112 -0.00011 0.00001 0.00011 -0.00001 0.00010 -0.00001 D113 0.00313 -0.00002 -0.00070 -0.00002 -0.00073 0.00240 D114 -3.14157 0.00000 -0.00007 0.00006 -0.00001 -3.14158 D115 -3.13832 -0.00002 -0.00084 -0.00002 -0.00086 -3.13919 D116 0.00017 -0.00000 -0.00021 0.00006 -0.00015 0.00002 D117 -0.00655 0.00004 0.00163 0.00004 0.00167 -0.00487 D118 3.13133 0.00003 0.00158 0.00009 0.00167 3.13300 D119 3.13813 0.00002 0.00100 -0.00004 0.00096 3.13909 D120 -0.00718 0.00000 0.00095 0.00001 0.00096 -0.00622 D121 -3.13886 0.00001 -0.00041 0.00007 -0.00034 -3.13921 D122 0.00700 -0.00002 -0.00103 0.00006 -0.00097 0.00603 D123 0.00116 0.00003 0.00129 0.00002 0.00131 0.00247 D124 -3.13617 0.00001 0.00067 0.00001 0.00069 -3.13548 D125 -3.14102 0.00004 0.00189 -0.00001 0.00188 -3.13915 D126 0.00560 -0.00000 0.00054 -0.00009 0.00045 0.00605 D127 0.00214 0.00001 0.00018 0.00004 0.00022 0.00236 D128 -3.13442 -0.00003 -0.00116 -0.00005 -0.00121 -3.13563 D129 -0.00306 -0.00005 -0.00176 -0.00007 -0.00183 -0.00489 D130 3.13942 -0.00001 -0.00030 0.00001 -0.00029 3.13913 D131 3.13425 -0.00003 -0.00114 -0.00006 -0.00120 3.13305 D132 -0.00646 0.00001 0.00031 0.00003 0.00034 -0.00612 D133 0.00165 0.00002 0.00073 0.00005 0.00078 0.00243 D134 -3.14029 0.00003 0.00107 0.00003 0.00110 -3.13918 D135 -3.14084 -0.00002 -0.00073 -0.00003 -0.00076 3.14159 D136 0.00041 -0.00001 -0.00039 -0.00005 -0.00044 -0.00003 D137 0.00163 0.00002 0.00073 0.00001 0.00074 0.00236 D138 3.14139 0.00001 0.00017 0.00003 0.00021 -3.14158 D139 -3.13962 0.00001 0.00039 0.00003 0.00042 -3.13921 D140 0.00014 -0.00000 -0.00017 0.00005 -0.00011 0.00003 D141 -0.00356 -0.00004 -0.00119 -0.00006 -0.00124 -0.00480 D142 3.13299 0.00000 0.00016 0.00003 0.00019 3.13318 D143 3.13985 -0.00002 -0.00064 -0.00008 -0.00071 3.13914 D144 -0.00679 0.00002 0.00071 0.00001 0.00072 -0.00607 D145 -3.13744 -0.00003 -0.00188 0.00005 -0.00184 -3.13928 D146 0.00758 -0.00002 -0.00149 -0.00006 -0.00155 0.00603 D147 0.00280 -0.00000 -0.00048 0.00006 -0.00043 0.00237 D148 -3.13536 0.00001 -0.00008 -0.00005 -0.00014 -3.13549 D149 -3.14148 0.00005 0.00244 -0.00005 0.00238 -3.13910 D150 0.00526 0.00000 0.00090 -0.00007 0.00083 0.00609 D151 0.00145 0.00002 0.00104 -0.00007 0.00097 0.00242 D152 -3.13499 -0.00002 -0.00050 -0.00008 -0.00058 -3.13557 D153 -0.00423 -0.00002 -0.00059 -0.00004 -0.00063 -0.00486 D154 3.13839 0.00002 0.00080 0.00001 0.00081 3.13920 D155 3.13392 -0.00003 -0.00100 0.00007 -0.00092 3.13299 D156 -0.00665 0.00001 0.00039 0.00012 0.00052 -0.00613 D157 0.00135 0.00002 0.00113 0.00003 0.00116 0.00251 D158 -3.13979 0.00002 0.00060 0.00004 0.00064 -3.13915 D159 -3.14127 -0.00001 -0.00027 -0.00002 -0.00029 -3.14157 D160 0.00077 -0.00002 -0.00079 -0.00001 -0.00081 -0.00004 D161 0.00287 -0.00001 -0.00058 -0.00004 -0.00062 0.00226 D162 -3.14148 0.00000 -0.00022 0.00003 -0.00019 3.14151 D163 -3.13917 0.00000 -0.00006 -0.00004 -0.00010 -3.13927 D164 -0.00034 0.00001 0.00031 0.00002 0.00033 -0.00002 D165 -0.00430 -0.00002 -0.00051 0.00006 -0.00046 -0.00476 D166 3.13212 0.00003 0.00103 0.00007 0.00110 3.13322 D167 3.14004 -0.00003 -0.00087 -0.00001 -0.00088 3.13916 D168 -0.00672 0.00002 0.00067 0.00000 0.00067 -0.00605 D169 -3.13667 -0.00006 -0.00251 -0.00013 -0.00265 -3.13932 D170 0.00821 -0.00003 -0.00210 -0.00015 -0.00224 0.00597 D171 0.00414 -0.00004 -0.00166 -0.00002 -0.00168 0.00246 D172 -3.13417 -0.00001 -0.00124 -0.00004 -0.00127 -3.13544 D173 -3.14027 0.00002 0.00116 0.00011 0.00128 -3.13900 D174 0.00602 0.00000 0.00022 0.00006 0.00028 0.00630 D175 0.00210 0.00000 0.00031 0.00001 0.00031 0.00241 D176 -3.13479 -0.00001 -0.00064 -0.00005 -0.00069 -3.13548 D177 -0.00657 0.00004 0.00165 0.00004 0.00168 -0.00488 D178 3.13783 0.00003 0.00129 -0.00003 0.00126 3.13909 D179 3.13172 0.00002 0.00122 0.00005 0.00128 3.13300 D180 -0.00707 0.00000 0.00087 -0.00002 0.00085 -0.00622 D181 0.00269 -0.00001 -0.00026 -0.00004 -0.00029 0.00239 D182 -3.13842 -0.00002 -0.00073 -0.00003 -0.00076 -3.13918 D183 3.14146 0.00000 0.00010 0.00004 0.00014 -3.14159 D184 0.00035 -0.00001 -0.00037 0.00004 -0.00033 0.00003 D185 0.00351 -0.00003 -0.00108 0.00002 -0.00107 0.00244 D186 -3.14124 -0.00000 -0.00039 0.00002 -0.00037 3.14158 D187 -3.13857 -0.00001 -0.00061 0.00001 -0.00060 -3.13917 D188 -0.00013 0.00001 0.00008 0.00002 0.00010 -0.00003 D189 -0.00594 0.00003 0.00106 -0.00000 0.00106 -0.00488 D190 3.13093 0.00005 0.00201 0.00005 0.00206 3.13300 D191 3.13879 0.00000 0.00036 -0.00000 0.00036 3.13915 D192 -0.00752 0.00002 0.00131 0.00005 0.00136 -0.00616 Item Value Threshold Converged? Maximum Force 0.000366 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.034108 0.001800 NO RMS Displacement 0.008111 0.001200 NO Predicted change in Energy=-8.237782D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C42H30 Framework group C1[X(C42H30)] Deg. of freedom 210 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.994280 1.003367 0.000142 2 6 0 0.371833 1.362768 -0.000155 3 6 0 1.366141 0.359383 0.000112 4 6 0 0.994310 -1.003387 0.000193 5 6 0 -0.371808 -1.362789 -0.000058 6 6 0 -1.366110 -0.359406 0.000137 7 6 0 -2.817360 -0.741110 0.000614 8 6 0 -3.396890 -1.362335 -1.115156 9 6 0 -4.746366 -1.714839 -1.116646 10 6 0 -5.540425 -1.457167 0.001888 11 6 0 -4.974835 -0.841944 1.119773 12 6 0 -3.626515 -0.485079 1.117051 13 1 0 -3.194853 0.000527 1.987613 14 1 0 -5.584008 -0.636575 1.996288 15 1 0 -6.591529 -1.733558 0.002390 16 1 0 -5.176472 -2.193515 -1.992672 17 1 0 -2.782918 -1.573066 -1.986160 18 6 0 -0.766753 -2.810489 -0.001062 19 6 0 -0.517754 -3.621574 -1.117697 20 6 0 -0.887000 -4.966553 -1.121047 21 6 0 -1.507836 -5.526832 -0.003595 22 6 0 -1.758519 -4.730847 1.115167 23 6 0 -1.393603 -3.384673 1.114311 24 1 0 -1.598980 -2.769119 1.985477 25 1 0 -2.241422 -5.156848 1.990877 26 1 0 -1.793928 -6.575337 -0.004579 27 1 0 -0.686915 -5.577270 -1.997710 28 1 0 -0.027870 -3.194058 -1.987902 29 6 0 2.050550 -2.069305 0.000562 30 6 0 2.233191 -2.898537 1.116678 31 6 0 3.216630 -3.887560 1.119326 32 6 0 4.032581 -4.069126 0.001592 33 6 0 3.858885 -3.252147 -1.116641 34 6 0 2.878689 -2.259909 -1.115041 35 1 0 2.754382 -1.622415 -1.985768 36 1 0 4.488753 -3.384825 -1.992546 37 1 0 4.797646 -4.841063 0.001979 38 1 0 3.343197 -4.518156 1.995611 39 1 0 1.596395 -2.768085 1.987016 40 6 0 2.817377 0.741146 0.000567 41 6 0 3.396835 1.362400 -1.115229 42 6 0 4.746278 1.715010 -1.116746 43 6 0 5.540377 1.457448 0.001788 44 6 0 4.974856 0.842219 1.119700 45 6 0 3.626567 0.485224 1.117000 46 1 0 3.194966 -0.000400 1.987579 47 1 0 5.584053 0.636948 1.996222 48 1 0 6.591457 1.733929 0.002265 49 1 0 5.176335 2.193689 -1.992795 50 1 0 2.782822 1.573067 -1.986219 51 6 0 0.766790 2.810469 -0.001077 52 6 0 1.393509 3.384561 1.114411 53 6 0 1.758453 4.730732 1.115404 54 6 0 1.507934 5.526792 -0.003340 55 6 0 0.887243 4.966595 -1.120916 56 6 0 0.517971 3.621624 -1.117701 57 1 0 0.028211 3.194168 -1.988003 58 1 0 0.687295 5.577378 -1.997565 59 1 0 1.794048 6.575292 -0.004221 60 1 0 2.241261 5.156666 1.991199 61 1 0 1.598785 2.768934 1.985552 62 6 0 -2.050560 2.069243 0.000491 63 6 0 -2.878560 2.259892 -1.115207 64 6 0 -3.858806 3.252078 -1.116858 65 6 0 -4.032699 4.068951 0.001423 66 6 0 -3.216900 3.887329 1.119257 67 6 0 -2.233407 2.898356 1.116658 68 1 0 -1.596726 2.767859 1.987072 69 1 0 -3.343621 4.517844 1.995577 70 1 0 -4.797812 4.840842 0.001771 71 1 0 -4.488564 3.384798 -1.992835 72 1 0 -2.754091 1.622474 -1.985968 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0971020 0.0970929 0.0532017 Standard basis: 6-31G(d) (6D, 7F) There are 690 symmetry adapted cartesian basis functions of A symmetry. There are 690 symmetry adapted basis functions of A symmetry. 690 basis functions, 1296 primitive gaussians, 690 cartesian basis functions 141 alpha electrons 141 beta electrons nuclear repulsion energy 4602.1341322213 Hartrees. NAtoms= 72 NActive= 72 NUniq= 72 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 690 RedAO= T EigKep= 1.37D-04 NBF= 690 NBsUse= 690 1.00D-06 EigRej= -1.00D+00 NBFU= 690 Initial guess from the checkpoint file: "/scratch/webmo-5066/610743/Gau-11051.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.836771 0.000018 0.000033 0.547554 Ang= 66.40 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1618.55043116 A.U. after 10 cycles NFock= 10 Conv=0.59D-08 -V/T= 2.0099 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000017423 0.000005426 -0.000003555 2 6 0.000020211 0.000011772 0.000012909 3 6 -0.000033414 -0.000011942 -0.000007762 4 6 0.000022249 0.000006092 0.000001283 5 6 -0.000019236 0.000017144 -0.000017730 6 6 0.000029481 -0.000014551 0.000011553 7 6 -0.000007547 -0.000010321 -0.000013577 8 6 -0.000007674 0.000010249 0.000010658 9 6 0.000000566 -0.000003053 0.000004837 10 6 -0.000003229 0.000001652 -0.000000321 11 6 0.000007490 -0.000008442 -0.000004681 12 6 0.000001702 -0.000000268 -0.000005118 13 1 -0.000001190 0.000010120 0.000000270 14 1 0.000000880 0.000000012 0.000002212 15 1 -0.000000717 0.000000432 -0.000000263 16 1 0.000001864 -0.000000259 0.000001739 17 1 0.000000039 0.000000186 -0.000000306 18 6 0.000016931 0.000006821 0.000008545 19 6 -0.000001024 -0.000007469 0.000001562 20 6 -0.000003898 0.000006283 -0.000010931 21 6 0.000003738 -0.000010492 0.000006129 22 6 -0.000000507 0.000005648 -0.000001951 23 6 0.000000706 -0.000005834 0.000003641 24 1 -0.000000643 0.000000679 0.000001950 25 1 -0.000001309 0.000000544 -0.000001580 26 1 0.000000435 -0.000000649 0.000001187 27 1 -0.000001948 -0.000000193 -0.000000618 28 1 -0.000000836 -0.000005195 0.000003396 29 6 -0.000006337 0.000000545 0.000004113 30 6 0.000007682 0.000001094 -0.000008147 31 6 0.000003790 0.000011730 -0.000005068 32 6 -0.000000240 -0.000001486 0.000001245 33 6 0.000003143 -0.000002471 0.000001706 34 6 -0.000006964 -0.000008387 0.000003082 35 1 0.000002927 0.000001563 -0.000001840 36 1 0.000000081 -0.000000411 0.000001437 37 1 -0.000000663 0.000000184 0.000000203 38 1 0.000000176 0.000000472 0.000000797 39 1 -0.000003287 -0.000002949 0.000003606 40 6 0.000006671 -0.000004275 0.000014508 41 6 0.000010388 0.000003467 -0.000014061 42 6 -0.000000750 -0.000003436 -0.000000678 43 6 0.000002762 0.000003613 -0.000000398 44 6 -0.000007667 -0.000006374 0.000004395 45 6 0.000000432 0.000002075 0.000005606 46 1 0.000002628 0.000007197 -0.000004826 47 1 -0.000000263 -0.000000457 -0.000002245 48 1 0.000000398 0.000000437 0.000000026 49 1 -0.000002404 -0.000000361 -0.000001261 50 1 0.000000987 0.000000701 0.000001228 51 6 -0.000013742 0.000006991 -0.000011758 52 6 -0.000006258 -0.000008517 0.000002623 53 6 0.000004719 0.000004888 -0.000000406 54 6 -0.000005216 -0.000008527 -0.000004312 55 6 0.000003208 0.000006142 0.000010837 56 6 0.000001146 -0.000009793 -0.000003070 57 1 0.000000301 -0.000005289 -0.000003371 58 1 0.000002444 0.000000314 0.000000349 59 1 -0.000000396 -0.000001135 -0.000001084 60 1 0.000001420 0.000000548 0.000001054 61 1 -0.000001444 0.000000598 -0.000003147 62 6 0.000003975 0.000004486 -0.000002256 63 6 0.000004164 -0.000008895 0.000001348 64 6 -0.000003374 -0.000002504 -0.000001849 65 6 0.000000072 -0.000001926 -0.000002070 66 6 -0.000002053 0.000013490 0.000002136 67 6 -0.000008526 0.000005691 0.000010485 68 1 0.000003097 -0.000005179 -0.000001233 69 1 0.000000268 0.000000026 -0.000001092 70 1 0.000000461 0.000000141 0.000000223 71 1 -0.000000028 -0.000000779 -0.000001187 72 1 -0.000003429 0.000002366 0.000000878 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033414 RMS 0.000006832 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000024657 RMS 0.000004823 Search for a local minimum. Step number 75 out of a maximum of 406 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 19 20 21 22 23 24 25 26 27 29 30 31 32 33 28 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 DE= -3.56D-05 DEPred=-8.24D-06 R= 4.32D+00 TightC=F SS= 1.41D+00 RLast= 2.80D-02 DXNew= 1.4142D-01 8.3966D-02 Trust test= 4.32D+00 RLast= 2.80D-02 DXMaxT set to 8.41D-02 ITU= 1 0 1 -1 -1 1 1 -1 -1 1 1 -1 -1 1 -1 -1 1 -1 1 1 ITU= 1 -1 -1 -1 -1 1 -1 1 -1 1 -1 -1 1 1 -1 -1 1 -1 1 -1 ITU= 1 0 1 -1 1 -1 -1 1 1 -1 -1 1 0 1 0 1 -1 1 -1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00280 0.00496 0.00507 0.00683 0.00886 Eigenvalues --- 0.01181 0.01400 0.01456 0.01788 0.01812 Eigenvalues --- 0.01981 0.02178 0.02247 0.02322 0.02514 Eigenvalues --- 0.02551 0.02616 0.02660 0.02676 0.02710 Eigenvalues --- 0.02729 0.02745 0.02763 0.02773 0.02776 Eigenvalues --- 0.02784 0.02791 0.02797 0.02802 0.02809 Eigenvalues --- 0.02814 0.02818 0.02825 0.02829 0.02834 Eigenvalues --- 0.02837 0.02841 0.02847 0.02853 0.02858 Eigenvalues --- 0.02861 0.02863 0.02865 0.02866 0.02868 Eigenvalues --- 0.02870 0.02870 0.02871 0.02873 0.02877 Eigenvalues --- 0.02879 0.02881 0.02883 0.02889 0.02892 Eigenvalues --- 0.02895 0.02905 0.02911 0.02922 0.02943 Eigenvalues --- 0.02966 0.02978 0.03040 0.03079 0.03238 Eigenvalues --- 0.03347 0.03523 0.04750 0.04830 0.13208 Eigenvalues --- 0.14588 0.15094 0.15463 0.15502 0.15801 Eigenvalues --- 0.15844 0.15861 0.15908 0.15940 0.15964 Eigenvalues --- 0.15987 0.15993 0.15994 0.15997 0.15997 Eigenvalues --- 0.16000 0.16000 0.16001 0.16002 0.16002 Eigenvalues --- 0.16003 0.16004 0.16007 0.16021 0.16039 Eigenvalues --- 0.16080 0.16134 0.16213 0.16426 0.17540 Eigenvalues --- 0.18905 0.20193 0.21139 0.21548 0.21769 Eigenvalues --- 0.21879 0.21948 0.21996 0.21997 0.21999 Eigenvalues --- 0.22027 0.22059 0.22084 0.22245 0.22344 Eigenvalues --- 0.22588 0.22923 0.23078 0.23372 0.23440 Eigenvalues --- 0.23757 0.23766 0.24824 0.24936 0.25115 Eigenvalues --- 0.25215 0.25973 0.26964 0.27356 0.32595 Eigenvalues --- 0.33102 0.33144 0.33167 0.33176 0.33197 Eigenvalues --- 0.33222 0.33236 0.33252 0.33258 0.33262 Eigenvalues --- 0.33264 0.33270 0.33272 0.33274 0.33280 Eigenvalues --- 0.33284 0.33288 0.33292 0.33324 0.33330 Eigenvalues --- 0.33334 0.33348 0.33398 0.33410 0.33576 Eigenvalues --- 0.33651 0.33699 0.33997 0.35132 0.35562 Eigenvalues --- 0.38822 0.40289 0.43729 0.45264 0.48133 Eigenvalues --- 0.48651 0.49108 0.49799 0.49831 0.49998 Eigenvalues --- 0.50115 0.50167 0.50273 0.50358 0.50423 Eigenvalues --- 0.50715 0.51528 0.51934 0.52241 0.52441 Eigenvalues --- 0.52769 0.53285 0.54054 0.54259 0.54803 Eigenvalues --- 0.55309 0.55412 0.55424 0.55961 0.56093 Eigenvalues --- 0.56198 0.56270 0.56328 0.56462 0.56485 Eigenvalues --- 0.56630 0.56679 0.56743 0.56869 0.56923 Eigenvalues --- 0.56996 0.57052 0.57118 0.57226 0.57313 Eigenvalues --- 0.57460 0.58870 0.59440 0.61573 0.68751 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 75 74 73 72 71 70 69 68 67 66 RFO step: Lambda=-2.85036545D-07. DIIS inversion failure, remove point 10. RFO-DIIS uses 9 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.14387 -0.13639 0.01711 0.00670 0.51069 RFO-DIIS coefs: 0.09634 0.15490 0.21618 -0.00940 0.00000 Iteration 1 RMS(Cart)= 0.00031876 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66942 -0.00000 0.00001 0.00000 0.00002 2.66944 R2 2.66941 0.00002 -0.00001 0.00002 0.00001 2.66941 R3 2.83574 0.00000 0.00000 -0.00001 -0.00000 2.83573 R4 2.66942 -0.00000 0.00002 -0.00003 -0.00000 2.66942 R5 2.83574 0.00000 -0.00002 0.00003 0.00000 2.83574 R6 2.66940 0.00001 0.00003 -0.00001 0.00002 2.66942 R7 2.83574 0.00000 -0.00001 0.00002 0.00001 2.83575 R8 2.66943 0.00000 -0.00001 0.00000 -0.00001 2.66942 R9 2.83574 0.00000 -0.00000 0.00000 -0.00000 2.83574 R10 2.66941 -0.00000 -0.00002 0.00000 -0.00002 2.66939 R11 2.83573 0.00000 -0.00002 0.00002 -0.00000 2.83573 R12 2.83574 0.00000 -0.00001 0.00003 0.00001 2.83575 R13 2.65015 -0.00001 -0.00004 0.00004 -0.00001 2.65014 R14 2.65014 -0.00001 -0.00003 0.00003 0.00000 2.65015 R15 2.63571 -0.00000 -0.00000 0.00000 -0.00000 2.63571 R16 2.05278 0.00000 0.00003 -0.00003 -0.00000 2.05278 R17 2.63753 0.00000 0.00001 -0.00001 0.00000 2.63754 R18 2.05411 -0.00000 -0.00000 0.00000 0.00000 2.05411 R19 2.63754 0.00000 0.00001 -0.00001 0.00000 2.63754 R20 2.05382 0.00000 -0.00000 0.00001 0.00000 2.05382 R21 2.63570 0.00000 -0.00001 0.00001 0.00000 2.63570 R22 2.05411 -0.00000 -0.00001 0.00001 -0.00000 2.05411 R23 2.05279 -0.00001 0.00000 -0.00001 -0.00000 2.05278 R24 2.65016 -0.00001 -0.00003 0.00001 -0.00001 2.65014 R25 2.65012 0.00000 -0.00002 0.00002 -0.00000 2.65012 R26 2.63569 0.00000 -0.00001 0.00001 -0.00000 2.63569 R27 2.05278 -0.00000 0.00002 -0.00001 0.00001 2.05278 R28 2.63754 0.00000 0.00001 -0.00000 0.00001 2.63755 R29 2.05411 -0.00000 -0.00001 0.00001 -0.00000 2.05411 R30 2.63755 -0.00000 0.00001 -0.00001 -0.00000 2.63755 R31 2.05382 -0.00000 -0.00000 0.00000 0.00000 2.05382 R32 2.63571 -0.00000 -0.00001 0.00001 -0.00000 2.63571 R33 2.05411 -0.00000 -0.00000 0.00000 0.00000 2.05411 R34 2.05278 0.00000 0.00002 -0.00001 0.00001 2.05279 R35 2.65013 0.00000 0.00000 0.00001 0.00001 2.65014 R36 2.65014 -0.00000 0.00001 0.00000 0.00001 2.65015 R37 2.63570 0.00000 -0.00001 0.00001 0.00000 2.63570 R38 2.05278 0.00000 0.00001 -0.00001 0.00000 2.05278 R39 2.63755 -0.00001 -0.00000 -0.00001 -0.00001 2.63754 R40 2.05411 -0.00000 -0.00001 0.00001 -0.00000 2.05411 R41 2.63755 -0.00001 -0.00001 0.00000 -0.00001 2.63755 R42 2.05382 -0.00000 -0.00000 0.00000 0.00000 2.05382 R43 2.63569 0.00000 -0.00000 0.00001 0.00000 2.63569 R44 2.05411 0.00000 -0.00001 0.00001 -0.00000 2.05411 R45 2.05278 -0.00000 0.00000 -0.00001 -0.00000 2.05278 R46 2.65015 -0.00001 -0.00002 0.00001 -0.00001 2.65015 R47 2.65014 -0.00001 -0.00002 0.00003 0.00001 2.65015 R48 2.63570 -0.00000 -0.00000 0.00000 -0.00000 2.63570 R49 2.05278 -0.00000 0.00001 -0.00001 -0.00000 2.05278 R50 2.63754 0.00000 0.00001 -0.00001 -0.00000 2.63754 R51 2.05411 -0.00000 -0.00000 0.00000 0.00000 2.05411 R52 2.63754 0.00000 0.00002 -0.00001 0.00000 2.63754 R53 2.05382 0.00000 -0.00000 0.00000 0.00000 2.05382 R54 2.63570 -0.00000 -0.00001 0.00001 -0.00000 2.63570 R55 2.05411 -0.00000 -0.00001 0.00001 -0.00000 2.05411 R56 2.05278 -0.00000 0.00000 0.00000 0.00000 2.05278 R57 2.65012 0.00000 -0.00003 0.00003 0.00000 2.65012 R58 2.65016 -0.00001 -0.00002 0.00002 0.00000 2.65016 R59 2.63572 -0.00001 -0.00001 0.00000 -0.00000 2.63571 R60 2.05279 -0.00000 0.00002 -0.00002 -0.00000 2.05278 R61 2.63754 -0.00000 0.00000 -0.00001 -0.00001 2.63754 R62 2.05411 -0.00000 -0.00000 0.00000 0.00000 2.05411 R63 2.63754 0.00000 0.00002 -0.00001 0.00001 2.63755 R64 2.05382 -0.00000 -0.00000 0.00000 -0.00000 2.05382 R65 2.63569 0.00000 -0.00002 0.00001 -0.00000 2.63568 R66 2.05411 -0.00000 -0.00001 0.00001 -0.00000 2.05411 R67 2.05278 -0.00000 0.00002 -0.00002 0.00000 2.05278 R68 2.65014 -0.00000 0.00001 -0.00000 0.00001 2.65015 R69 2.65013 0.00000 0.00000 0.00001 0.00001 2.65014 R70 2.63569 0.00000 0.00000 0.00001 0.00001 2.63570 R71 2.05278 -0.00000 0.00000 -0.00000 -0.00000 2.05278 R72 2.63755 -0.00001 -0.00001 -0.00000 -0.00001 2.63754 R73 2.05411 0.00000 -0.00001 0.00001 -0.00000 2.05411 R74 2.63755 -0.00000 -0.00000 -0.00000 -0.00001 2.63754 R75 2.05382 -0.00000 -0.00000 0.00000 0.00000 2.05382 R76 2.63570 0.00000 -0.00001 0.00001 -0.00000 2.63569 R77 2.05411 -0.00000 -0.00001 0.00001 -0.00000 2.05411 R78 2.05278 0.00000 0.00001 -0.00001 0.00000 2.05278 A1 2.09442 -0.00001 -0.00001 -0.00001 -0.00002 2.09439 A2 2.09442 -0.00002 -0.00000 0.00001 0.00001 2.09443 A3 2.09435 0.00002 0.00002 -0.00000 0.00001 2.09437 A4 2.09440 0.00000 0.00001 -0.00001 0.00001 2.09440 A5 2.09439 -0.00002 -0.00005 0.00001 -0.00004 2.09434 A6 2.09440 0.00002 0.00004 -0.00000 0.00004 2.09444 A7 2.09437 0.00000 -0.00002 0.00003 0.00001 2.09438 A8 2.09442 0.00001 0.00001 -0.00002 -0.00001 2.09441 A9 2.09440 -0.00001 0.00000 -0.00001 -0.00000 2.09439 A10 2.09442 -0.00001 -0.00002 -0.00001 -0.00003 2.09439 A11 2.09439 0.00001 0.00006 -0.00000 0.00006 2.09445 A12 2.09438 -0.00000 -0.00005 0.00002 -0.00003 2.09435 A13 2.09440 0.00000 0.00003 -0.00001 0.00002 2.09442 A14 2.09438 -0.00001 0.00002 -0.00001 0.00001 2.09438 A15 2.09441 0.00001 -0.00004 0.00001 -0.00003 2.09438 A16 2.09438 0.00000 0.00000 0.00001 0.00001 2.09439 A17 2.09435 0.00000 0.00006 -0.00000 0.00006 2.09441 A18 2.09446 -0.00000 -0.00006 -0.00001 -0.00007 2.09439 A19 2.10839 -0.00002 -0.00006 0.00001 -0.00006 2.10834 A20 2.10809 0.00002 0.00003 0.00002 0.00005 2.10815 A21 2.06670 0.00000 0.00003 -0.00003 0.00001 2.06670 A22 2.10904 -0.00000 -0.00002 0.00001 -0.00001 2.10903 A23 2.08324 0.00000 -0.00002 0.00003 0.00001 2.08325 A24 2.09090 0.00000 0.00004 -0.00003 0.00000 2.09090 A25 2.09779 0.00000 0.00000 0.00001 0.00001 2.09780 A26 2.08863 -0.00000 0.00000 -0.00000 -0.00000 2.08863 A27 2.09676 0.00000 -0.00001 -0.00000 -0.00001 2.09676 A28 2.08599 -0.00000 -0.00001 0.00001 0.00000 2.08599 A29 2.09860 0.00000 -0.00000 0.00000 -0.00000 2.09860 A30 2.09859 0.00000 0.00001 -0.00001 0.00000 2.09860 A31 2.09781 -0.00001 -0.00001 -0.00000 -0.00001 2.09780 A32 2.09674 0.00000 0.00001 0.00000 0.00001 2.09675 A33 2.08863 0.00000 0.00000 0.00000 0.00000 2.08863 A34 2.10902 0.00000 -0.00001 0.00001 0.00001 2.10903 A35 2.08327 -0.00001 -0.00001 -0.00001 -0.00002 2.08325 A36 2.09089 0.00000 0.00002 -0.00001 0.00001 2.09090 A37 2.10804 0.00002 0.00004 0.00001 0.00005 2.10808 A38 2.10844 -0.00002 -0.00006 0.00000 -0.00006 2.10838 A39 2.06672 0.00000 0.00002 -0.00001 0.00001 2.06673 A40 2.10903 -0.00000 -0.00002 0.00002 -0.00000 2.10903 A41 2.08323 -0.00000 -0.00003 0.00001 -0.00002 2.08322 A42 2.09091 0.00000 0.00005 -0.00003 0.00002 2.09093 A43 2.09779 -0.00000 0.00001 -0.00002 -0.00001 2.09779 A44 2.08863 -0.00000 -0.00001 0.00002 0.00001 2.08864 A45 2.09676 0.00000 -0.00000 0.00000 0.00000 2.09676 A46 2.08599 -0.00000 -0.00000 0.00000 0.00000 2.08600 A47 2.09860 0.00000 0.00000 -0.00000 -0.00000 2.09860 A48 2.09860 0.00000 0.00000 -0.00000 -0.00000 2.09859 A49 2.09781 0.00000 -0.00002 0.00002 0.00000 2.09781 A50 2.09676 0.00000 -0.00000 -0.00000 -0.00001 2.09675 A51 2.08862 -0.00000 0.00002 -0.00001 0.00000 2.08862 A52 2.10901 0.00000 0.00000 -0.00001 -0.00001 2.10900 A53 2.08327 -0.00000 -0.00003 0.00003 -0.00000 2.08327 A54 2.09089 0.00000 0.00003 -0.00001 0.00001 2.09091 A55 2.10817 0.00001 -0.00004 0.00004 -0.00000 2.10817 A56 2.10830 -0.00001 0.00005 -0.00004 0.00001 2.10831 A57 2.06671 -0.00000 -0.00001 0.00001 -0.00001 2.06671 A58 2.10904 -0.00000 -0.00001 0.00001 -0.00000 2.10904 A59 2.08323 0.00000 0.00004 -0.00003 0.00001 2.08324 A60 2.09091 0.00000 -0.00003 0.00002 -0.00001 2.09090 A61 2.09778 0.00000 0.00002 -0.00002 0.00001 2.09779 A62 2.08864 -0.00000 -0.00001 0.00001 -0.00000 2.08863 A63 2.09677 -0.00000 -0.00001 0.00001 -0.00000 2.09676 A64 2.08599 -0.00000 -0.00001 0.00001 0.00000 2.08599 A65 2.09860 0.00000 0.00000 -0.00000 -0.00000 2.09860 A66 2.09860 0.00000 0.00000 -0.00000 -0.00000 2.09860 A67 2.09781 0.00000 -0.00001 0.00001 -0.00000 2.09781 A68 2.09675 -0.00000 0.00001 -0.00001 0.00000 2.09675 A69 2.08862 0.00000 -0.00000 -0.00000 -0.00000 2.08862 A70 2.10901 0.00000 0.00002 -0.00002 0.00000 2.10902 A71 2.08324 0.00000 0.00000 0.00001 0.00002 2.08325 A72 2.09093 -0.00000 -0.00002 0.00000 -0.00002 2.09091 A73 2.10837 -0.00001 -0.00002 -0.00002 -0.00003 2.10834 A74 2.10812 0.00001 -0.00000 0.00004 0.00004 2.10816 A75 2.06670 0.00000 0.00002 -0.00002 -0.00001 2.06669 A76 2.10904 -0.00000 -0.00001 0.00001 -0.00000 2.10904 A77 2.08323 0.00000 -0.00000 0.00002 0.00001 2.08325 A78 2.09091 0.00000 0.00001 -0.00002 -0.00001 2.09090 A79 2.09780 0.00000 0.00000 0.00001 0.00001 2.09780 A80 2.08863 -0.00000 0.00000 -0.00001 -0.00000 2.08863 A81 2.09676 0.00000 -0.00001 -0.00000 -0.00001 2.09675 A82 2.08599 -0.00000 -0.00001 0.00001 -0.00000 2.08598 A83 2.09860 0.00000 -0.00000 0.00000 -0.00000 2.09860 A84 2.09860 0.00000 0.00001 -0.00001 0.00000 2.09860 A85 2.09781 -0.00000 -0.00000 -0.00001 -0.00001 2.09780 A86 2.09674 0.00000 0.00001 -0.00000 0.00001 2.09675 A87 2.08863 0.00000 -0.00000 0.00001 0.00000 2.08863 A88 2.10903 0.00000 -0.00000 0.00001 0.00001 2.10904 A89 2.08327 -0.00001 -0.00001 -0.00001 -0.00002 2.08325 A90 2.09088 0.00001 0.00001 0.00000 0.00001 2.09089 A91 2.10839 -0.00001 -0.00005 0.00006 0.00001 2.10840 A92 2.10808 0.00001 0.00003 -0.00002 0.00001 2.10808 A93 2.06672 0.00000 0.00003 -0.00004 -0.00002 2.06670 A94 2.10901 0.00000 0.00000 0.00000 0.00001 2.10902 A95 2.08327 -0.00000 -0.00003 0.00003 0.00000 2.08327 A96 2.09090 0.00000 0.00002 -0.00003 -0.00001 2.09089 A97 2.09780 0.00000 -0.00002 0.00002 0.00001 2.09781 A98 2.08862 -0.00000 0.00001 -0.00001 0.00000 2.08862 A99 2.09676 0.00000 0.00000 -0.00001 -0.00001 2.09675 A100 2.08600 -0.00000 -0.00000 -0.00000 -0.00001 2.08599 A101 2.09860 0.00000 -0.00000 -0.00000 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0.00000 -0.00012 0.00012 -0.00000 -0.00613 D157 0.00251 -0.00000 -0.00003 -0.00004 -0.00007 0.00243 D158 -3.13915 -0.00000 -0.00003 -0.00000 -0.00003 -3.13919 D159 -3.14157 -0.00000 0.00001 -0.00003 -0.00001 -3.14158 D160 -0.00004 -0.00000 0.00002 0.00001 0.00003 -0.00001 D161 0.00226 0.00000 0.00007 0.00001 0.00008 0.00234 D162 3.14151 0.00000 -0.00002 0.00005 0.00002 3.14153 D163 -3.13927 0.00000 0.00007 -0.00002 0.00004 -3.13923 D164 -0.00002 -0.00000 -0.00003 0.00001 -0.00002 -0.00004 D165 -0.00476 -0.00000 -0.00009 0.00003 -0.00006 -0.00482 D166 3.13322 -0.00000 -0.00014 0.00006 -0.00007 3.13315 D167 3.13916 -0.00000 0.00000 -0.00000 0.00000 3.13916 D168 -0.00605 -0.00000 -0.00004 0.00003 -0.00001 -0.00606 D169 -3.13932 0.00000 0.00013 -0.00005 0.00008 -3.13924 D170 0.00597 0.00000 0.00006 -0.00001 0.00005 0.00602 D171 0.00246 -0.00000 0.00005 -0.00006 -0.00001 0.00245 D172 -3.13544 -0.00000 -0.00001 -0.00002 -0.00003 -3.13547 D173 -3.13900 -0.00000 -0.00014 0.00006 -0.00007 -3.13907 D174 0.00630 -0.00001 -0.00013 0.00002 -0.00011 0.00618 D175 0.00241 0.00000 -0.00006 0.00007 0.00001 0.00243 D176 -3.13548 -0.00000 -0.00006 0.00003 -0.00003 -3.13551 D177 -0.00488 0.00000 -0.00002 0.00002 -0.00001 -0.00489 D178 3.13909 0.00000 0.00002 0.00000 0.00002 3.13911 D179 3.13300 0.00000 0.00004 -0.00003 0.00002 3.13302 D180 -0.00622 0.00000 0.00008 -0.00004 0.00004 -0.00617 D181 0.00239 -0.00000 -0.00000 0.00002 0.00001 0.00241 D182 -3.13918 -0.00000 0.00001 -0.00000 0.00001 -3.13917 D183 -3.14159 0.00000 -0.00004 0.00003 -0.00001 3.14159 D184 0.00003 0.00000 -0.00002 0.00001 -0.00002 0.00001 D185 0.00244 -0.00000 -0.00000 -0.00000 -0.00001 0.00243 D186 3.14158 0.00000 0.00002 -0.00001 0.00001 3.14159 D187 -3.13917 -0.00000 -0.00002 0.00002 -0.00000 -3.13918 D188 -0.00003 0.00000 -0.00000 0.00001 0.00001 -0.00002 D189 -0.00488 0.00000 0.00004 -0.00004 -0.00000 -0.00489 D190 3.13300 0.00000 0.00004 -0.00000 0.00004 3.13303 D191 3.13915 -0.00000 0.00002 -0.00004 -0.00002 3.13913 D192 -0.00616 0.00000 0.00002 0.00000 0.00002 -0.00614 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001606 0.001800 YES RMS Displacement 0.000319 0.001200 YES Predicted change in Energy=-3.437532D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4126 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4126 -DE/DX = 0.0 ! ! R3 R(1,62) 1.5006 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4126 -DE/DX = 0.0 ! ! R5 R(2,51) 1.5006 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4126 -DE/DX = 0.0 ! ! R7 R(3,40) 1.5006 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4126 -DE/DX = 0.0 ! ! R9 R(4,29) 1.5006 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4126 -DE/DX = 0.0 ! ! R11 R(5,18) 1.5006 -DE/DX = 0.0 ! ! R12 R(6,7) 1.5006 -DE/DX = 0.0 ! ! R13 R(7,8) 1.4024 -DE/DX = 0.0 ! ! R14 R(7,12) 1.4024 -DE/DX = 0.0 ! ! R15 R(8,9) 1.3948 -DE/DX = 0.0 ! ! R16 R(8,17) 1.0863 -DE/DX = 0.0 ! ! R17 R(9,10) 1.3957 -DE/DX = 0.0 ! ! R18 R(9,16) 1.087 -DE/DX = 0.0 ! ! R19 R(10,11) 1.3957 -DE/DX = 0.0 ! ! R20 R(10,15) 1.0868 -DE/DX = 0.0 ! ! R21 R(11,12) 1.3948 -DE/DX = 0.0 ! ! R22 R(11,14) 1.087 -DE/DX = 0.0 ! ! R23 R(12,13) 1.0863 -DE/DX = 0.0 ! ! R24 R(18,19) 1.4024 -DE/DX = 0.0 ! ! R25 R(18,23) 1.4024 -DE/DX = 0.0 ! ! R26 R(19,20) 1.3947 -DE/DX = 0.0 ! ! R27 R(19,28) 1.0863 -DE/DX = 0.0 ! ! R28 R(20,21) 1.3957 -DE/DX = 0.0 ! ! R29 R(20,27) 1.087 -DE/DX = 0.0 ! ! R30 R(21,22) 1.3957 -DE/DX = 0.0 ! ! R31 R(21,26) 1.0868 -DE/DX = 0.0 ! ! R32 R(22,23) 1.3948 -DE/DX = 0.0 ! ! R33 R(22,25) 1.087 -DE/DX = 0.0 ! ! R34 R(23,24) 1.0863 -DE/DX = 0.0 ! ! R35 R(29,30) 1.4024 -DE/DX = 0.0 ! ! R36 R(29,34) 1.4024 -DE/DX = 0.0 ! ! R37 R(30,31) 1.3948 -DE/DX = 0.0 ! ! R38 R(30,39) 1.0863 -DE/DX = 0.0 ! ! R39 R(31,32) 1.3957 -DE/DX = 0.0 ! ! R40 R(31,38) 1.087 -DE/DX = 0.0 ! ! R41 R(32,33) 1.3957 -DE/DX = 0.0 ! ! R42 R(32,37) 1.0868 -DE/DX = 0.0 ! ! R43 R(33,34) 1.3947 -DE/DX = 0.0 ! ! R44 R(33,36) 1.087 -DE/DX = 0.0 ! ! R45 R(34,35) 1.0863 -DE/DX = 0.0 ! ! R46 R(40,41) 1.4024 -DE/DX = 0.0 ! ! R47 R(40,45) 1.4024 -DE/DX = 0.0 ! ! R48 R(41,42) 1.3948 -DE/DX = 0.0 ! ! R49 R(41,50) 1.0863 -DE/DX = 0.0 ! ! R50 R(42,43) 1.3957 -DE/DX = 0.0 ! ! R51 R(42,49) 1.087 -DE/DX = 0.0 ! ! R52 R(43,44) 1.3957 -DE/DX = 0.0 ! ! R53 R(43,48) 1.0868 -DE/DX = 0.0 ! ! R54 R(44,45) 1.3948 -DE/DX = 0.0 ! ! R55 R(44,47) 1.087 -DE/DX = 0.0 ! ! R56 R(45,46) 1.0863 -DE/DX = 0.0 ! ! R57 R(51,52) 1.4024 -DE/DX = 0.0 ! ! R58 R(51,56) 1.4024 -DE/DX = 0.0 ! ! R59 R(52,53) 1.3948 -DE/DX = 0.0 ! ! R60 R(52,61) 1.0863 -DE/DX = 0.0 ! ! R61 R(53,54) 1.3957 -DE/DX = 0.0 ! ! R62 R(53,60) 1.087 -DE/DX = 0.0 ! ! R63 R(54,55) 1.3957 -DE/DX = 0.0 ! ! R64 R(54,59) 1.0868 -DE/DX = 0.0 ! ! R65 R(55,56) 1.3947 -DE/DX = 0.0 ! ! R66 R(55,58) 1.087 -DE/DX = 0.0 ! ! R67 R(56,57) 1.0863 -DE/DX = 0.0 ! ! R68 R(62,63) 1.4024 -DE/DX = 0.0 ! ! R69 R(62,67) 1.4024 -DE/DX = 0.0 ! ! R70 R(63,64) 1.3947 -DE/DX = 0.0 ! ! R71 R(63,72) 1.0863 -DE/DX = 0.0 ! ! R72 R(64,65) 1.3957 -DE/DX = 0.0 ! ! R73 R(64,71) 1.087 -DE/DX = 0.0 ! ! R74 R(65,66) 1.3957 -DE/DX = 0.0 ! ! R75 R(65,70) 1.0868 -DE/DX = 0.0 ! ! R76 R(66,67) 1.3948 -DE/DX = 0.0 ! ! R77 R(66,69) 1.087 -DE/DX = 0.0 ! ! R78 R(67,68) 1.0863 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.0011 -DE/DX = 0.0 ! ! A2 A(2,1,62) 120.0014 -DE/DX = 0.0 ! ! A3 A(6,1,62) 119.9975 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.0001 -DE/DX = 0.0 ! ! A5 A(1,2,51) 119.9994 -DE/DX = 0.0 ! ! A6 A(3,2,51) 120.0005 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.9987 -DE/DX = 0.0 ! ! A8 A(2,3,40) 120.0013 -DE/DX = 0.0 ! ! A9 A(4,3,40) 120.0 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.0012 -DE/DX = 0.0 ! ! A11 A(3,4,29) 119.9996 -DE/DX = 0.0 ! ! A12 A(5,4,29) 119.9992 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.0 -DE/DX = 0.0 ! ! A14 A(4,5,18) 119.999 -DE/DX = 0.0 ! ! A15 A(6,5,18) 120.001 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.9989 -DE/DX = 0.0 ! ! A17 A(1,6,7) 119.9976 -DE/DX = 0.0 ! ! A18 A(5,6,7) 120.0035 -DE/DX = 0.0 ! ! A19 A(6,7,8) 120.8021 -DE/DX = 0.0 ! ! A20 A(6,7,12) 120.7849 -DE/DX = 0.0 ! ! A21 A(8,7,12) 118.413 -DE/DX = 0.0 ! ! A22 A(7,8,9) 120.8393 -DE/DX = 0.0 ! ! A23 A(7,8,17) 119.3608 -DE/DX = 0.0 ! ! A24 A(9,8,17) 119.7996 -DE/DX = 0.0 ! ! A25 A(8,9,10) 120.1946 -DE/DX = 0.0 ! ! A26 A(8,9,16) 119.6696 -DE/DX = 0.0 ! ! A27 A(10,9,16) 120.1357 -DE/DX = 0.0 ! ! A28 A(9,10,11) 119.5183 -DE/DX = 0.0 ! ! A29 A(9,10,15) 120.2411 -DE/DX = 0.0 ! ! A30 A(11,10,15) 120.2406 -DE/DX = 0.0 ! ! A31 A(10,11,12) 120.1959 -DE/DX = 0.0 ! ! A32 A(10,11,14) 120.1343 -DE/DX = 0.0 ! ! A33 A(12,11,14) 119.6696 -DE/DX = 0.0 ! ! A34 A(7,12,11) 120.8382 -DE/DX = 0.0 ! ! A35 A(7,12,13) 119.3625 -DE/DX = 0.0 ! ! A36 A(11,12,13) 119.7991 -DE/DX = 0.0 ! ! A37 A(5,18,19) 120.7815 -DE/DX = 0.0 ! ! A38 A(5,18,23) 120.8044 -DE/DX = 0.0 ! ! A39 A(19,18,23) 118.414 -DE/DX = 0.0 ! ! A40 A(18,19,20) 120.8387 -DE/DX = 0.0 ! ! A41 A(18,19,28) 119.3605 -DE/DX = 0.0 ! ! A42 A(20,19,28) 119.8004 -DE/DX = 0.0 ! ! A43 A(19,20,21) 120.1946 -DE/DX = 0.0 ! ! A44 A(19,20,27) 119.6698 -DE/DX = 0.0 ! ! A45 A(21,20,27) 120.1355 -DE/DX = 0.0 ! ! A46 A(20,21,22) 119.5187 -DE/DX = 0.0 ! ! A47 A(20,21,26) 120.2407 -DE/DX = 0.0 ! ! A48 A(22,21,26) 120.2407 -DE/DX = 0.0 ! ! A49 A(21,22,23) 120.1955 -DE/DX = 0.0 ! ! A50 A(21,22,25) 120.1355 -DE/DX = 0.0 ! ! A51 A(23,22,25) 119.6689 -DE/DX = 0.0 ! ! A52 A(18,23,22) 120.8376 -DE/DX = 0.0 ! ! A53 A(18,23,24) 119.3627 -DE/DX = 0.0 ! ! A54 A(22,23,24) 119.7993 -DE/DX = 0.0 ! ! A55 A(4,29,30) 120.789 -DE/DX = 0.0 ! ! A56 A(4,29,34) 120.797 -DE/DX = 0.0 ! ! A57 A(30,29,34) 118.414 -DE/DX = 0.0 ! ! A58 A(29,30,31) 120.8393 -DE/DX = 0.0 ! ! A59 A(29,30,39) 119.3602 -DE/DX = 0.0 ! ! A60 A(31,30,39) 119.8001 -DE/DX = 0.0 ! ! A61 A(30,31,32) 120.194 -DE/DX = 0.0 ! ! A62 A(30,31,38) 119.67 -DE/DX = 0.0 ! ! A63 A(32,31,38) 120.1359 -DE/DX = 0.0 ! ! A64 A(31,32,33) 119.5185 -DE/DX = 0.0 ! ! A65 A(31,32,37) 120.2408 -DE/DX = 0.0 ! ! A66 A(33,32,37) 120.2407 -DE/DX = 0.0 ! ! A67 A(32,33,34) 120.1958 -DE/DX = 0.0 ! ! A68 A(32,33,36) 120.1349 -DE/DX = 0.0 ! ! A69 A(34,33,36) 119.6692 -DE/DX = 0.0 ! ! A70 A(29,34,33) 120.8375 -DE/DX = 0.0 ! ! A71 A(29,34,35) 119.3606 -DE/DX = 0.0 ! ! A72 A(33,34,35) 119.8015 -DE/DX = 0.0 ! ! A73 A(3,40,41) 120.8007 -DE/DX = 0.0 ! ! A74 A(3,40,45) 120.7862 -DE/DX = 0.0 ! ! A75 A(41,40,45) 118.413 -DE/DX = 0.0 ! ! A76 A(40,41,42) 120.839 -DE/DX = 0.0 ! ! A77 A(40,41,50) 119.3605 -DE/DX = 0.0 ! ! A78 A(42,41,50) 119.8002 -DE/DX = 0.0 ! ! A79 A(41,42,43) 120.1949 -DE/DX = 0.0 ! ! A80 A(41,42,49) 119.6695 -DE/DX = 0.0 ! ! A81 A(43,42,49) 120.1355 -DE/DX = 0.0 ! ! A82 A(42,43,44) 119.5182 -DE/DX = 0.0 ! ! A83 A(42,43,48) 120.2411 -DE/DX = 0.0 ! ! A84 A(44,43,48) 120.2407 -DE/DX = 0.0 ! ! A85 A(43,44,45) 120.1958 -DE/DX = 0.0 ! ! A86 A(43,44,47) 120.1345 -DE/DX = 0.0 ! ! A87 A(45,44,47) 119.6697 -DE/DX = 0.0 ! ! A88 A(40,45,44) 120.8383 -DE/DX = 0.0 ! ! A89 A(40,45,46) 119.3626 -DE/DX = 0.0 ! ! A90 A(44,45,46) 119.7988 -DE/DX = 0.0 ! ! A91 A(2,51,52) 120.8017 -DE/DX = 0.0 ! ! A92 A(2,51,56) 120.784 -DE/DX = 0.0 ! ! A93 A(52,51,56) 118.4143 -DE/DX = 0.0 ! ! A94 A(51,52,53) 120.8376 -DE/DX = 0.0 ! ! A95 A(51,52,61) 119.3626 -DE/DX = 0.0 ! ! A96 A(53,52,61) 119.7995 -DE/DX = 0.0 ! ! A97 A(52,53,54) 120.1954 -DE/DX = 0.0 ! ! A98 A(52,53,60) 119.669 -DE/DX = 0.0 ! ! A99 A(54,53,60) 120.1355 -DE/DX = 0.0 ! ! A100 A(53,54,55) 119.5188 -DE/DX = 0.0 ! ! A101 A(53,54,59) 120.2408 -DE/DX = 0.0 ! ! A102 A(55,54,59) 120.2404 -DE/DX = 0.0 ! ! A103 A(54,55,56) 120.1944 -DE/DX = 0.0 ! ! A104 A(54,55,58) 120.1352 -DE/DX = 0.0 ! ! A105 A(56,55,58) 119.6702 -DE/DX = 0.0 ! ! A106 A(51,56,55) 120.8387 -DE/DX = 0.0 ! ! A107 A(51,56,57) 119.3604 -DE/DX = 0.0 ! ! A108 A(55,56,57) 119.8006 -DE/DX = 0.0 ! ! A109 A(1,62,63) 120.7953 -DE/DX = 0.0 ! ! A110 A(1,62,67) 120.7905 -DE/DX = 0.0 ! ! A111 A(63,62,67) 118.4142 -DE/DX = 0.0 ! ! A112 A(62,63,64) 120.8374 -DE/DX = 0.0 ! ! A113 A(62,63,72) 119.3603 -DE/DX = 0.0 ! ! A114 A(64,63,72) 119.802 -DE/DX = 0.0 ! ! A115 A(63,64,65) 120.1957 -DE/DX = 0.0 ! ! A116 A(63,64,71) 119.6693 -DE/DX = 0.0 ! ! A117 A(65,64,71) 120.1348 -DE/DX = 0.0 ! ! A118 A(64,65,66) 119.5187 -DE/DX = 0.0 ! ! A119 A(64,65,70) 120.2405 -DE/DX = 0.0 ! ! A120 A(66,65,70) 120.2409 -DE/DX = 0.0 ! ! A121 A(65,66,67) 120.1939 -DE/DX = 0.0 ! ! A122 A(65,66,69) 120.1358 -DE/DX = 0.0 ! ! A123 A(67,66,69) 119.6702 -DE/DX = 0.0 ! ! A124 A(62,67,66) 120.8393 -DE/DX = 0.0 ! ! A125 A(62,67,68) 119.3602 -DE/DX = 0.0 ! ! A126 A(66,67,68) 119.8002 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0266 -DE/DX = 0.0 ! ! D2 D(6,1,2,51) 179.9591 -DE/DX = 0.0 ! ! D3 D(62,1,2,3) 179.9721 -DE/DX = 0.0 ! ! D4 D(62,1,2,51) -0.0422 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.005 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) 179.9929 -DE/DX = 0.0 ! ! D7 D(62,1,6,5) -179.9937 -DE/DX = 0.0 ! ! D8 D(62,1,6,7) -0.0059 -DE/DX = 0.0 ! ! D9 D(2,1,62,63) 112.13 -DE/DX = 0.0 ! ! D10 D(2,1,62,67) -67.8807 -DE/DX = 0.0 ! ! D11 D(6,1,62,63) -67.8712 -DE/DX = 0.0 ! ! D12 D(6,1,62,67) 112.118 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) 0.0226 -DE/DX = 0.0 ! ! D14 D(1,2,3,40) -179.9661 -DE/DX = 0.0 ! ! D15 D(51,2,3,4) -179.9631 -DE/DX = 0.0 ! ! D16 D(51,2,3,40) 0.0482 -DE/DX = 0.0 ! ! D17 D(1,2,51,52) 112.1237 -DE/DX = 0.0 ! ! D18 D(1,2,51,56) -67.8802 -DE/DX = 0.0 ! ! D19 D(3,2,51,52) -67.8906 -DE/DX = 0.0 ! ! D20 D(3,2,51,56) 112.1056 -DE/DX = 0.0 ! ! D21 D(2,3,4,5) 0.003 -DE/DX = 0.0 ! ! D22 D(2,3,4,29) -179.9962 -DE/DX = 0.0 ! ! D23 D(40,3,4,5) 179.9917 -DE/DX = 0.0 ! ! D24 D(40,3,4,29) -0.0076 -DE/DX = 0.0 ! ! D25 D(2,3,40,41) -67.8874 -DE/DX = 0.0 ! ! D26 D(2,3,40,45) 112.1076 -DE/DX = 0.0 ! ! D27 D(4,3,40,41) 112.124 -DE/DX = 0.0 ! ! D28 D(4,3,40,45) -67.8811 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) -0.0246 -DE/DX = 0.0 ! ! D30 D(3,4,5,18) 179.952 -DE/DX = 0.0 ! ! D31 D(29,4,5,6) 179.9746 -DE/DX = 0.0 ! ! D32 D(29,4,5,18) -0.0488 -DE/DX = 0.0 ! ! D33 D(3,4,29,30) 112.1311 -DE/DX = 0.0 ! ! D34 D(3,4,29,34) -67.8596 -DE/DX = 0.0 ! ! D35 D(5,4,29,30) -67.8682 -DE/DX = 0.0 ! ! D36 D(5,4,29,34) 112.1411 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) 0.0206 -DE/DX = 0.0 ! ! D38 D(4,5,6,7) -179.9672 -DE/DX = 0.0 ! ! D39 D(18,5,6,1) -179.956 -DE/DX = 0.0 ! ! D40 D(18,5,6,7) 0.0562 -DE/DX = 0.0 ! ! D41 D(4,5,18,19) -67.869 -DE/DX = 0.0 ! ! D42 D(4,5,18,23) 112.1337 -DE/DX = 0.0 ! ! D43 D(6,5,18,19) 112.1076 -DE/DX = 0.0 ! ! D44 D(6,5,18,23) -67.8897 -DE/DX = 0.0 ! ! D45 D(1,6,7,8) 112.1204 -DE/DX = 0.0 ! ! D46 D(1,6,7,12) -67.8811 -DE/DX = 0.0 ! ! D47 D(5,6,7,8) -67.8917 -DE/DX = 0.0 ! ! D48 D(5,6,7,12) 112.1068 -DE/DX = 0.0 ! ! D49 D(6,7,8,9) -179.8609 -DE/DX = 0.0 ! ! D50 D(6,7,8,17) 0.3472 -DE/DX = 0.0 ! ! D51 D(12,7,8,9) 0.1406 -DE/DX = 0.0 ! ! D52 D(12,7,8,17) -179.6513 -DE/DX = 0.0 ! ! D53 D(6,7,12,11) -179.8632 -DE/DX = 0.0 ! ! D54 D(6,7,12,13) 0.3432 -DE/DX = 0.0 ! ! D55 D(8,7,12,11) 0.1353 -DE/DX = 0.0 ! ! D56 D(8,7,12,13) -179.6583 -DE/DX = 0.0 ! ! D57 D(7,8,9,10) -0.279 -DE/DX = 0.0 ! ! D58 D(7,8,9,16) 179.86 -DE/DX = 0.0 ! ! D59 D(17,8,9,10) 179.512 -DE/DX = 0.0 ! ! D60 D(17,8,9,16) -0.349 -DE/DX = 0.0 ! ! D61 D(8,9,10,11) 0.1391 -DE/DX = 0.0 ! ! D62 D(8,9,10,15) -179.8621 -DE/DX = 0.0 ! ! D63 D(16,9,10,11) 179.9994 -DE/DX = 0.0 ! ! D64 D(16,9,10,15) -0.0018 -DE/DX = 0.0 ! ! D65 D(9,10,11,12) 0.1347 -DE/DX = 0.0 ! ! D66 D(9,10,11,14) 179.9995 -DE/DX = 0.0 ! ! D67 D(15,10,11,12) -179.8641 -DE/DX = 0.0 ! ! D68 D(15,10,11,14) 0.0007 -DE/DX = 0.0 ! ! D69 D(10,11,12,7) -0.2741 -DE/DX = 0.0 ! ! D70 D(10,11,12,13) 179.5186 -DE/DX = 0.0 ! ! D71 D(14,11,12,7) 179.8605 -DE/DX = 0.0 ! ! D72 D(14,11,12,13) -0.3468 -DE/DX = 0.0 ! ! D73 D(5,18,19,20) -179.8571 -DE/DX = 0.0 ! ! D74 D(5,18,19,28) 0.3492 -DE/DX = 0.0 ! ! D75 D(23,18,19,20) 0.1403 -DE/DX = 0.0 ! ! D76 D(23,18,19,28) -179.6534 -DE/DX = 0.0 ! ! D77 D(5,18,23,22) -179.868 -DE/DX = 0.0 ! ! D78 D(5,18,23,24) 0.3439 -DE/DX = 0.0 ! ! D79 D(19,18,23,22) 0.1346 -DE/DX = 0.0 ! ! D80 D(19,18,23,24) -179.6534 -DE/DX = 0.0 ! ! D81 D(18,19,20,21) -0.2733 -DE/DX = 0.0 ! ! D82 D(18,19,20,27) 179.86 -DE/DX = 0.0 ! ! D83 D(28,19,20,21) 179.5196 -DE/DX = 0.0 ! ! D84 D(28,19,20,27) -0.3472 -DE/DX = 0.0 ! ! D85 D(19,20,21,22) 0.1289 -DE/DX = 0.0 ! ! D86 D(19,20,21,26) -179.8668 -DE/DX = 0.0 ! ! D87 D(27,20,21,22) 179.995 -DE/DX = 0.0 ! ! D88 D(27,20,21,26) -0.0007 -DE/DX = 0.0 ! ! D89 D(20,21,22,23) 0.1439 -DE/DX = 0.0 ! ! D90 D(20,21,22,25) -179.9972 -DE/DX = 0.0 ! ! D91 D(26,21,22,23) -179.8604 -DE/DX = 0.0 ! ! D92 D(26,21,22,25) -0.0015 -DE/DX = 0.0 ! ! D93 D(21,22,23,18) -0.2779 -DE/DX = 0.0 ! ! D94 D(21,22,23,24) 179.5092 -DE/DX = 0.0 ! ! D95 D(25,22,23,18) 179.8625 -DE/DX = 0.0 ! ! D96 D(25,22,23,24) -0.3504 -DE/DX = 0.0 ! ! D97 D(4,29,30,31) -179.8516 -DE/DX = 0.0 ! ! D98 D(4,29,30,39) 0.3599 -DE/DX = 0.0 ! ! D99 D(34,29,30,31) 0.1394 -DE/DX = 0.0 ! ! D100 D(34,29,30,39) -179.6492 -DE/DX = 0.0 ! ! D101 D(4,29,34,33) -179.8695 -DE/DX = 0.0 ! ! D102 D(4,29,34,35) 0.3427 -DE/DX = 0.0 ! ! D103 D(30,29,34,33) 0.1396 -DE/DX = 0.0 ! ! D104 D(30,29,34,35) -179.6482 -DE/DX = 0.0 ! ! D105 D(29,30,31,32) -0.2801 -DE/DX = 0.0 ! ! D106 D(29,30,31,38) 179.8592 -DE/DX = 0.0 ! ! D107 D(39,30,31,32) 179.5075 -DE/DX = 0.0 ! ! D108 D(39,30,31,38) -0.3532 -DE/DX = 0.0 ! ! D109 D(30,31,32,33) 0.1394 -DE/DX = 0.0 ! ! D110 D(30,31,32,37) -179.8609 -DE/DX = 0.0 ! ! D111 D(38,31,32,33) 179.9995 -DE/DX = 0.0 ! ! D112 D(38,31,32,37) -0.0008 -DE/DX = 0.0 ! ! D113 D(31,32,33,34) 0.1375 -DE/DX = 0.0 ! ! D114 D(31,32,33,36) -179.999 -DE/DX = 0.0 ! ! D115 D(37,32,33,34) -179.8622 -DE/DX = 0.0 ! ! D116 D(37,32,33,36) 0.0013 -DE/DX = 0.0 ! ! D117 D(32,33,34,29) -0.2793 -DE/DX = 0.0 ! ! D118 D(32,33,34,35) 179.5077 -DE/DX = 0.0 ! ! D119 D(36,33,34,29) 179.8566 -DE/DX = 0.0 ! ! D120 D(36,33,34,35) -0.3564 -DE/DX = 0.0 ! ! D121 D(3,40,41,42) -179.8632 -DE/DX = 0.0 ! ! D122 D(3,40,41,50) 0.3453 -DE/DX = 0.0 ! ! D123 D(45,40,41,42) 0.1417 -DE/DX = 0.0 ! ! D124 D(45,40,41,50) -179.6498 -DE/DX = 0.0 ! ! D125 D(3,40,45,44) -179.8598 -DE/DX = 0.0 ! ! D126 D(3,40,45,46) 0.3466 -DE/DX = 0.0 ! ! D127 D(41,40,45,44) 0.1353 -DE/DX = 0.0 ! ! D128 D(41,40,45,46) -179.6584 -DE/DX = 0.0 ! ! D129 D(40,41,42,43) -0.2803 -DE/DX = 0.0 ! ! D130 D(40,41,42,49) 179.8589 -DE/DX = 0.0 ! ! D131 D(50,41,42,43) 179.5103 -DE/DX = 0.0 ! ! D132 D(50,41,42,49) -0.3505 -DE/DX = 0.0 ! ! D133 D(41,42,43,44) 0.1394 -DE/DX = 0.0 ! ! D134 D(41,42,43,48) -179.8618 -DE/DX = 0.0 ! ! D135 D(49,42,43,44) 179.9996 -DE/DX = 0.0 ! ! D136 D(49,42,43,48) -0.0017 -DE/DX = 0.0 ! ! D137 D(42,43,44,45) 0.1354 -DE/DX = 0.0 ! ! D138 D(42,43,44,47) 180.0004 -DE/DX = 0.0 ! ! D139 D(48,43,44,45) -179.8633 -DE/DX = 0.0 ! ! D140 D(48,43,44,47) 0.0017 -DE/DX = 0.0 ! ! D141 D(43,44,45,40) -0.275 -DE/DX = 0.0 ! ! D142 D(43,44,45,46) 179.5177 -DE/DX = 0.0 ! ! D143 D(47,44,45,40) 179.8594 -DE/DX = 0.0 ! ! D144 D(47,44,45,46) -0.3479 -DE/DX = 0.0 ! ! D145 D(2,51,52,53) -179.8677 -DE/DX = 0.0 ! ! D146 D(2,51,52,61) 0.3457 -DE/DX = 0.0 ! ! D147 D(56,51,52,53) 0.136 -DE/DX = 0.0 ! ! D148 D(56,51,52,61) -179.6506 -DE/DX = 0.0 ! ! D149 D(2,51,56,55) -179.8574 -DE/DX = 0.0 ! ! D150 D(2,51,56,57) 0.3488 -DE/DX = 0.0 ! ! D151 D(52,51,56,55) 0.1388 -DE/DX = 0.0 ! ! D152 D(52,51,56,57) -179.655 -DE/DX = 0.0 ! ! D153 D(51,52,53,54) -0.2784 -DE/DX = 0.0 ! ! D154 D(51,52,53,60) 179.8629 -DE/DX = 0.0 ! ! D155 D(61,52,53,54) 179.5072 -DE/DX = 0.0 ! ! D156 D(61,52,53,60) -0.3514 -DE/DX = 0.0 ! ! D157 D(52,53,54,55) 0.1435 -DE/DX = 0.0 ! ! D158 D(52,53,54,59) -179.8602 -DE/DX = 0.0 ! ! D159 D(60,53,54,55) -179.9985 -DE/DX = 0.0 ! ! D160 D(60,53,54,59) -0.0022 -DE/DX = 0.0 ! ! D161 D(53,54,55,56) 0.1293 -DE/DX = 0.0 ! ! D162 D(53,54,55,58) 179.9953 -DE/DX = 0.0 ! ! D163 D(59,54,55,56) -179.867 -DE/DX = 0.0 ! ! D164 D(59,54,55,58) -0.0009 -DE/DX = 0.0 ! ! D165 D(54,55,56,51) -0.2727 -DE/DX = 0.0 ! ! D166 D(54,55,56,57) 179.5202 -DE/DX = 0.0 ! ! D167 D(58,55,56,51) 179.8607 -DE/DX = 0.0 ! ! D168 D(58,55,56,57) -0.3464 -DE/DX = 0.0 ! ! D169 D(1,62,63,64) -179.8697 -DE/DX = 0.0 ! ! D170 D(1,62,63,72) 0.3419 -DE/DX = 0.0 ! ! D171 D(67,62,63,64) 0.1408 -DE/DX = 0.0 ! ! D172 D(67,62,63,72) -179.6476 -DE/DX = 0.0 ! ! D173 D(1,62,67,66) -179.8512 -DE/DX = 0.0 ! ! D174 D(1,62,67,68) 0.3607 -DE/DX = 0.0 ! ! D175 D(63,62,67,66) 0.1383 -DE/DX = 0.0 ! ! D176 D(63,62,67,68) -179.6498 -DE/DX = 0.0 ! ! D177 D(62,63,64,65) -0.2798 -DE/DX = 0.0 ! ! D178 D(62,63,64,71) 179.8564 -DE/DX = 0.0 ! ! D179 D(72,63,64,65) 179.5077 -DE/DX = 0.0 ! ! D180 D(72,63,64,71) -0.3561 -DE/DX = 0.0 ! ! D181 D(63,64,65,66) 0.1372 -DE/DX = 0.0 ! ! D182 D(63,64,65,70) -179.8617 -DE/DX = 0.0 ! ! D183 D(71,64,65,66) 180.0004 -DE/DX = 0.0 ! ! D184 D(71,64,65,70) 0.0015 -DE/DX = 0.0 ! ! D185 D(64,65,66,67) 0.1398 -DE/DX = 0.0 ! ! D186 D(64,65,66,69) 179.9993 -DE/DX = 0.0 ! ! D187 D(70,65,66,67) -179.8614 -DE/DX = 0.0 ! ! D188 D(70,65,66,69) -0.0018 -DE/DX = 0.0 ! ! D189 D(65,66,67,62) -0.2798 -DE/DX = 0.0 ! ! D190 D(65,66,67,68) 179.5074 -DE/DX = 0.0 ! ! D191 D(69,66,67,62) 179.86 -DE/DX = 0.0 ! ! D192 D(69,66,67,68) -0.3528 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C42H30 Framework group C1[X(C42H30)] Deg. of freedom 210 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.994280 1.003367 0.000142 2 6 0 0.371833 1.362768 -0.000155 3 6 0 1.366141 0.359383 0.000112 4 6 0 0.994310 -1.003387 0.000193 5 6 0 -0.371808 -1.362789 -0.000058 6 6 0 -1.366110 -0.359406 0.000137 7 6 0 -2.817360 -0.741110 0.000614 8 6 0 -3.396890 -1.362335 -1.115156 9 6 0 -4.746366 -1.714839 -1.116646 10 6 0 -5.540425 -1.457167 0.001888 11 6 0 -4.974835 -0.841944 1.119773 12 6 0 -3.626515 -0.485079 1.117051 13 1 0 -3.194853 0.000527 1.987613 14 1 0 -5.584008 -0.636575 1.996288 15 1 0 -6.591529 -1.733558 0.002390 16 1 0 -5.176472 -2.193515 -1.992672 17 1 0 -2.782918 -1.573066 -1.986160 18 6 0 -0.766753 -2.810489 -0.001062 19 6 0 -0.517754 -3.621574 -1.117697 20 6 0 -0.887000 -4.966553 -1.121047 21 6 0 -1.507836 -5.526832 -0.003595 22 6 0 -1.758519 -4.730847 1.115167 23 6 0 -1.393603 -3.384673 1.114311 24 1 0 -1.598980 -2.769119 1.985477 25 1 0 -2.241422 -5.156848 1.990877 26 1 0 -1.793928 -6.575337 -0.004579 27 1 0 -0.686915 -5.577270 -1.997710 28 1 0 -0.027870 -3.194058 -1.987902 29 6 0 2.050550 -2.069305 0.000562 30 6 0 2.233191 -2.898537 1.116678 31 6 0 3.216630 -3.887560 1.119326 32 6 0 4.032581 -4.069126 0.001592 33 6 0 3.858885 -3.252147 -1.116641 34 6 0 2.878689 -2.259909 -1.115041 35 1 0 2.754382 -1.622415 -1.985768 36 1 0 4.488753 -3.384825 -1.992546 37 1 0 4.797646 -4.841063 0.001979 38 1 0 3.343197 -4.518156 1.995611 39 1 0 1.596395 -2.768085 1.987016 40 6 0 2.817377 0.741146 0.000567 41 6 0 3.396835 1.362400 -1.115229 42 6 0 4.746278 1.715010 -1.116746 43 6 0 5.540377 1.457448 0.001788 44 6 0 4.974856 0.842219 1.119700 45 6 0 3.626567 0.485224 1.117000 46 1 0 3.194966 -0.000400 1.987579 47 1 0 5.584053 0.636948 1.996222 48 1 0 6.591457 1.733929 0.002265 49 1 0 5.176335 2.193689 -1.992795 50 1 0 2.782822 1.573067 -1.986219 51 6 0 0.766790 2.810469 -0.001077 52 6 0 1.393509 3.384561 1.114411 53 6 0 1.758453 4.730732 1.115404 54 6 0 1.507934 5.526792 -0.003340 55 6 0 0.887243 4.966595 -1.120916 56 6 0 0.517971 3.621624 -1.117701 57 1 0 0.028211 3.194168 -1.988003 58 1 0 0.687295 5.577378 -1.997565 59 1 0 1.794048 6.575292 -0.004221 60 1 0 2.241261 5.156666 1.991199 61 1 0 1.598785 2.768934 1.985552 62 6 0 -2.050560 2.069243 0.000491 63 6 0 -2.878560 2.259892 -1.115207 64 6 0 -3.858806 3.252078 -1.116858 65 6 0 -4.032699 4.068951 0.001423 66 6 0 -3.216900 3.887329 1.119257 67 6 0 -2.233407 2.898356 1.116658 68 1 0 -1.596726 2.767859 1.987072 69 1 0 -3.343621 4.517844 1.995577 70 1 0 -4.797812 4.840842 0.001771 71 1 0 -4.488564 3.384798 -1.992835 72 1 0 -2.754091 1.622474 -1.985968 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0971020 0.0970929 0.0532017 ********************************************************************** 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -10.19872 -10.19849 -10.19849 -10.19799 -10.19799 Alpha occ. eigenvalues -- -10.19775 -10.19090 -10.19089 -10.19089 -10.19089 Alpha occ. eigenvalues -- -10.19088 -10.19088 -10.18300 -10.18300 -10.18300 Alpha occ. eigenvalues -- -10.18300 -10.18300 -10.18300 -10.18269 -10.18269 Alpha occ. eigenvalues -- -10.18269 -10.18269 -10.18269 -10.18268 -10.18224 Alpha occ. eigenvalues -- -10.18224 -10.18224 -10.18223 -10.18223 -10.18223 Alpha occ. eigenvalues -- -10.18131 -10.18131 -10.18131 -10.18131 -10.18131 Alpha occ. eigenvalues -- -10.18131 -10.18130 -10.18130 -10.18129 -10.18129 Alpha occ. eigenvalues -- -10.18129 -10.18129 -0.88190 -0.85395 -0.85395 Alpha occ. eigenvalues -- -0.84387 -0.84387 -0.84109 -0.83024 -0.78776 Alpha occ. eigenvalues -- -0.78776 -0.74810 -0.74810 -0.73683 -0.73614 Alpha occ. eigenvalues -- -0.73614 -0.73605 -0.73497 -0.73486 -0.73485 Alpha occ. eigenvalues -- -0.73283 -0.69708 -0.69708 -0.63144 -0.63144 Alpha occ. eigenvalues -- -0.60239 -0.59971 -0.59775 -0.59725 -0.59724 Alpha occ. eigenvalues -- -0.59445 -0.59315 -0.59314 -0.57894 -0.57894 Alpha occ. eigenvalues -- -0.55377 -0.55377 -0.52510 -0.51548 -0.50657 Alpha occ. eigenvalues -- -0.50657 -0.49322 -0.49321 -0.47917 -0.47230 Alpha occ. eigenvalues -- -0.46001 -0.45075 -0.45075 -0.45006 -0.44199 Alpha occ. eigenvalues -- -0.44199 -0.44195 -0.44194 -0.43709 -0.43708 Alpha occ. eigenvalues -- -0.43028 -0.42769 -0.41769 -0.41293 -0.41227 Alpha occ. eigenvalues -- -0.41226 -0.41105 -0.41105 -0.41001 -0.40725 Alpha occ. eigenvalues -- -0.40725 -0.38400 -0.38400 -0.36301 -0.36301 Alpha occ. eigenvalues -- -0.35932 -0.35893 -0.35132 -0.34993 -0.34992 Alpha occ. eigenvalues -- -0.34207 -0.34192 -0.33928 -0.33927 -0.33727 Alpha occ. eigenvalues -- -0.33727 -0.33593 -0.33593 -0.33410 -0.32474 Alpha occ. eigenvalues -- -0.31685 -0.31685 -0.25937 -0.25936 -0.25137 Alpha occ. eigenvalues -- -0.25137 -0.24783 -0.24465 -0.23930 -0.23926 Alpha occ. eigenvalues -- -0.23925 -0.23867 -0.23865 -0.21769 -0.21652 Alpha occ. eigenvalues -- -0.21651 Alpha virt. eigenvalues -- -0.02627 -0.02625 0.00045 0.00069 0.00069 Alpha virt. eigenvalues -- 0.00355 0.00922 0.00924 0.01215 0.01665 Alpha virt. eigenvalues -- 0.02000 0.02002 0.02011 0.02012 0.08816 Alpha virt. eigenvalues -- 0.09777 0.09779 0.10607 0.10608 0.10789 Alpha virt. eigenvalues -- 0.13138 0.13615 0.14216 0.14219 0.14701 Alpha virt. eigenvalues -- 0.15227 0.15227 0.15422 0.15425 0.15555 Alpha virt. eigenvalues -- 0.15902 0.15902 0.16590 0.16591 0.17070 Alpha virt. eigenvalues -- 0.17645 0.17748 0.17749 0.18097 0.18179 Alpha virt. eigenvalues -- 0.18574 0.18733 0.18734 0.18923 0.18924 Alpha virt. eigenvalues -- 0.19675 0.19677 0.20149 0.20151 0.20808 Alpha virt. eigenvalues -- 0.20812 0.22146 0.26028 0.26029 0.27438 Alpha virt. eigenvalues -- 0.28050 0.28075 0.28077 0.29479 0.29482 Alpha virt. eigenvalues -- 0.30891 0.31083 0.31083 0.31461 0.31461 Alpha virt. eigenvalues -- 0.31683 0.32217 0.32583 0.32701 0.32703 Alpha virt. eigenvalues -- 0.33182 0.33401 0.33401 0.33408 0.33408 Alpha virt. eigenvalues -- 0.35076 0.35077 0.36818 0.37090 0.37091 Alpha virt. eigenvalues -- 0.37317 0.39888 0.39890 0.44003 0.44005 Alpha virt. eigenvalues -- 0.44132 0.46328 0.46329 0.47151 0.47295 Alpha virt. eigenvalues -- 0.47296 0.47851 0.48788 0.48789 0.49264 Alpha virt. eigenvalues -- 0.49266 0.50548 0.50884 0.51548 0.53004 Alpha virt. eigenvalues -- 0.53006 0.53196 0.53227 0.53610 0.53611 Alpha virt. eigenvalues -- 0.54357 0.54358 0.54927 0.56241 0.56241 Alpha virt. eigenvalues -- 0.56541 0.56815 0.56865 0.56866 0.57579 Alpha virt. eigenvalues -- 0.57579 0.57825 0.58041 0.58042 0.58452 Alpha virt. eigenvalues -- 0.59676 0.59677 0.59957 0.60070 0.60193 Alpha virt. eigenvalues -- 0.60195 0.60331 0.60533 0.60609 0.60610 Alpha virt. eigenvalues -- 0.61470 0.61477 0.61509 0.61543 0.61550 Alpha virt. eigenvalues -- 0.61672 0.61672 0.61673 0.61881 0.61883 Alpha virt. eigenvalues -- 0.62227 0.62272 0.62476 0.62535 0.62537 Alpha virt. eigenvalues -- 0.62844 0.63154 0.63157 0.63661 0.63665 Alpha virt. eigenvalues -- 0.64199 0.64426 0.64630 0.64633 0.66310 Alpha virt. eigenvalues -- 0.67958 0.67960 0.68315 0.68317 0.68967 Alpha virt. eigenvalues -- 0.70787 0.70791 0.70791 0.70792 0.71389 Alpha virt. eigenvalues -- 0.72105 0.75987 0.75988 0.76913 0.77371 Alpha virt. eigenvalues -- 0.77375 0.77682 0.78279 0.78465 0.81194 Alpha virt. eigenvalues -- 0.81197 0.81421 0.81431 0.83022 0.83286 Alpha virt. eigenvalues -- 0.83288 0.83898 0.84497 0.84501 0.84529 Alpha virt. eigenvalues -- 0.84583 0.84763 0.84764 0.84956 0.84957 Alpha virt. eigenvalues -- 0.85052 0.85179 0.85180 0.86019 0.86172 Alpha virt. eigenvalues -- 0.86173 0.86607 0.86608 0.87135 0.87581 Alpha virt. eigenvalues -- 0.88414 0.88423 0.90184 0.90191 0.90451 Alpha virt. eigenvalues -- 0.90466 0.90867 0.91523 0.91525 0.91527 Alpha virt. eigenvalues -- 0.91531 0.91710 0.92722 0.92728 0.92894 Alpha virt. eigenvalues -- 0.92906 0.95239 0.95247 0.95759 0.96243 Alpha virt. eigenvalues -- 0.96246 0.96479 0.96652 0.97631 0.97637 Alpha virt. eigenvalues -- 1.01314 1.01363 1.01365 1.01521 1.01935 Alpha virt. eigenvalues -- 1.02715 1.02719 1.03299 1.03304 1.04200 Alpha virt. eigenvalues -- 1.04204 1.05299 1.05302 1.06212 1.08085 Alpha virt. eigenvalues -- 1.10041 1.11915 1.11924 1.12585 1.13431 Alpha virt. eigenvalues -- 1.13432 1.15004 1.15564 1.15921 1.15925 Alpha virt. eigenvalues -- 1.16018 1.16020 1.16388 1.17497 1.17498 Alpha virt. eigenvalues -- 1.19103 1.19109 1.19338 1.20828 1.22237 Alpha virt. eigenvalues -- 1.22243 1.22862 1.23942 1.23943 1.25296 Alpha virt. eigenvalues -- 1.26211 1.26214 1.28052 1.28273 1.28275 Alpha virt. eigenvalues -- 1.29630 1.29635 1.29820 1.30102 1.32653 Alpha virt. eigenvalues -- 1.33110 1.33333 1.33337 1.36647 1.36648 Alpha virt. eigenvalues -- 1.37793 1.37799 1.38983 1.41876 1.42273 Alpha virt. eigenvalues -- 1.42285 1.43440 1.44589 1.44595 1.45406 Alpha virt. eigenvalues -- 1.45408 1.45599 1.45601 1.46875 1.47021 Alpha virt. eigenvalues -- 1.48021 1.48064 1.48076 1.48591 1.48593 Alpha virt. eigenvalues -- 1.49276 1.49278 1.49694 1.49867 1.50155 Alpha virt. eigenvalues -- 1.50158 1.50706 1.50709 1.51071 1.52042 Alpha virt. eigenvalues -- 1.52172 1.52173 1.52297 1.52435 1.52435 Alpha virt. eigenvalues -- 1.54324 1.54326 1.54474 1.56513 1.58733 Alpha virt. eigenvalues -- 1.58738 1.67370 1.67389 1.67870 1.68694 Alpha virt. eigenvalues -- 1.74705 1.74711 1.77093 1.77095 1.77139 Alpha virt. eigenvalues -- 1.77154 1.79055 1.81869 1.82488 1.82495 Alpha virt. eigenvalues -- 1.82933 1.83203 1.83272 1.83273 1.84081 Alpha virt. eigenvalues -- 1.84464 1.84466 1.84468 1.85854 1.86167 Alpha virt. eigenvalues -- 1.86171 1.87623 1.88526 1.88527 1.89858 Alpha virt. eigenvalues -- 1.89860 1.90891 1.91501 1.91507 1.92006 Alpha virt. eigenvalues -- 1.94087 1.94087 1.94893 1.95563 1.95884 Alpha virt. eigenvalues -- 1.95886 1.96859 1.97423 1.97425 1.98779 Alpha virt. eigenvalues -- 1.98781 1.99253 1.99471 2.00000 2.00002 Alpha virt. eigenvalues -- 2.05557 2.05727 2.05734 2.05949 2.05949 Alpha virt. eigenvalues -- 2.07126 2.07127 2.09251 2.09257 2.09292 Alpha virt. eigenvalues -- 2.10188 2.11143 2.11400 2.11402 2.14089 Alpha virt. eigenvalues -- 2.14618 2.15416 2.15417 2.15860 2.15863 Alpha virt. eigenvalues -- 2.15891 2.15967 2.15970 2.17071 2.17074 Alpha virt. eigenvalues -- 2.17551 2.17569 2.18189 2.18189 2.20316 Alpha virt. eigenvalues -- 2.20370 2.21236 2.21240 2.21970 2.21971 Alpha virt. eigenvalues -- 2.24241 2.26129 2.26132 2.27484 2.27487 Alpha virt. eigenvalues -- 2.28457 2.28458 2.29555 2.30635 2.30717 Alpha virt. eigenvalues -- 2.30718 2.31443 2.31999 2.32000 2.32239 Alpha virt. eigenvalues -- 2.32240 2.32945 2.33739 2.35449 2.35452 Alpha virt. eigenvalues -- 2.36175 2.36178 2.40171 2.40178 2.41058 Alpha virt. eigenvalues -- 2.44639 2.44894 2.44897 2.47482 2.49679 Alpha virt. eigenvalues -- 2.49685 2.51450 2.54129 2.54131 2.55147 Alpha virt. eigenvalues -- 2.58546 2.58547 2.59752 2.59755 2.60559 Alpha virt. eigenvalues -- 2.60755 2.60761 2.60776 2.60925 2.62460 Alpha virt. eigenvalues -- 2.62463 2.64575 2.65711 2.65711 2.65758 Alpha virt. eigenvalues -- 2.66717 2.66718 2.67076 2.68940 2.71858 Alpha virt. eigenvalues -- 2.71861 2.72880 2.72881 2.73614 2.73786 Alpha virt. eigenvalues -- 2.73923 2.73923 2.75630 2.76010 2.76010 Alpha virt. eigenvalues -- 2.76078 2.76080 2.76332 2.76917 2.76918 Alpha virt. eigenvalues -- 2.77063 2.77117 2.77120 2.77129 2.78323 Alpha virt. eigenvalues -- 2.78326 2.81403 2.81406 2.83014 2.83747 Alpha virt. eigenvalues -- 2.87001 2.87769 2.87771 2.94632 2.94636 Alpha virt. eigenvalues -- 3.00563 3.05189 3.05199 3.08400 3.08405 Alpha virt. eigenvalues -- 3.09769 3.09776 3.10831 3.20577 3.26992 Alpha virt. eigenvalues -- 3.37582 3.42118 3.42120 3.42122 3.42123 Alpha virt. eigenvalues -- 3.42965 3.51714 4.08481 4.09567 4.09568 Alpha virt. eigenvalues -- 4.10393 4.10395 4.10654 4.11719 4.11858 Alpha virt. eigenvalues -- 4.11864 4.12376 4.12388 4.12955 4.15306 Alpha virt. eigenvalues -- 4.17794 4.18345 4.18348 4.24069 4.24075 Alpha virt. eigenvalues -- 4.24976 4.24979 4.28276 4.33362 4.33370 Alpha virt. eigenvalues -- 4.35414 4.35422 4.35928 4.37216 4.39302 Alpha virt. eigenvalues -- 4.45925 4.45928 4.46822 4.46831 4.48549 Alpha virt. eigenvalues -- 4.52941 4.52947 4.67061 4.71881 4.74465 Alpha virt. eigenvalues -- 4.74471 4.75068 4.75073 4.91675 Condensed to atoms (all electrons): Mulliken charges: 1 1 C -0.006928 2 C -0.006859 3 C -0.006828 4 C -0.006922 5 C -0.006849 6 C -0.006820 7 C 0.047322 8 C -0.144288 9 C -0.132418 10 C -0.125676 11 C -0.132428 12 C -0.144248 13 H 0.129349 14 H 0.127013 15 H 0.125859 16 H 0.127018 17 H 0.129355 18 C 0.047339 19 C -0.144251 20 C -0.132429 21 C -0.125675 22 C -0.132414 23 C -0.144292 24 H 0.129355 25 H 0.127017 26 H 0.125860 27 H 0.127015 28 H 0.129343 29 C 0.047340 30 C -0.144255 31 C -0.132426 32 C -0.125679 33 C -0.132427 34 C -0.144254 35 H 0.129347 36 H 0.127013 37 H 0.125861 38 H 0.127014 39 H 0.129338 40 C 0.047322 41 C -0.144286 42 C -0.132419 43 C -0.125675 44 C -0.132427 45 C -0.144252 46 H 0.129351 47 H 0.127014 48 H 0.125859 49 H 0.127018 50 H 0.129354 51 C 0.047349 52 C -0.144286 53 C -0.132413 54 C -0.125674 55 C -0.132426 56 C -0.144259 57 H 0.129338 58 H 0.127015 59 H 0.125860 60 H 0.127017 61 H 0.129355 62 C 0.047346 63 C -0.144248 64 C -0.132424 65 C -0.125679 66 C -0.132424 67 C -0.144257 68 H 0.129335 69 H 0.127014 70 H 0.125861 71 H 0.127012 72 H 0.129344 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.006928 2 C -0.006859 3 C -0.006828 4 C -0.006922 5 C -0.006849 6 C -0.006820 7 C 0.047322 8 C -0.014933 9 C -0.005400 10 C 0.000183 11 C -0.005415 12 C -0.014899 18 C 0.047339 19 C -0.014908 20 C -0.005414 21 C 0.000184 22 C -0.005397 23 C -0.014937 29 C 0.047340 30 C -0.014916 31 C -0.005412 32 C 0.000182 33 C -0.005415 34 C -0.014907 40 C 0.047322 41 C -0.014931 42 C -0.005401 43 C 0.000184 44 C -0.005414 45 C -0.014902 51 C 0.047349 52 C -0.014932 53 C -0.005396 54 C 0.000185 55 C -0.005411 56 C -0.014921 62 C 0.047346 63 C -0.014904 64 C -0.005412 65 C 0.000182 66 C -0.005410 67 C -0.014922 Electronic spatial extent (au): = 19828.2279 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0001 Z= -0.0001 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -227.2226 YY= -227.2330 ZZ= -222.1549 XY= 0.0070 XZ= -0.0007 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.6857 YY= -1.6962 ZZ= 3.3819 XY= 0.0070 XZ= -0.0007 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0039 YYY= -0.0061 ZZZ= 0.0002 XYY= 0.0037 XXY= 0.0062 XXZ= 0.0082 XZZ= -0.0009 YZZ= 0.0045 YYZ= -0.0096 XYZ= -0.0101 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -12322.0571 YYYY= -12321.2528 ZZZZ= -1491.3167 XXXY= 0.0240 XXXZ= -0.0105 YYYX= 0.2829 YYYZ= -0.0085 ZZZX= 0.0002 ZZZY= 0.0003 XXYY= -4107.0890 XXZZ= -2274.4986 YYZZ= -2274.1991 XXYZ= 0.0098 YYXZ= -0.0040 ZZXY= -0.0754 N-N= 4.602134132221D+03 E-N=-1.295290081127D+04 KE= 1.602668821676D+03 1\1\GINC-COMPUTE-2-49\FOpt\RB3LYP\6-31G(d)\C42H30\AVANAARTSEN\18-Apr-2 019\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C42H30\\0,1\C,0.0 091915781,-0.096434804,-0.0818150361\C,0.083502394,0.109173224,1.31376 25624\C,1.340445496,0.1358028839,1.9578250912\C,2.5230797247,-0.042700 4876,1.2062178465\C,2.4487978966,-0.2477685536,-0.1894455092\C,1.19183 34108,-0.2748534363,-0.8334346816\C,1.1127919428,-0.4934253605,-2.3159 333492\C,1.5881692681,0.4758221396,-3.211084188\C,1.5124638252,0.27472 29367,-4.5891892574\C,0.9643126705,-0.9039038618,-5.0975309411\C,0.490 2821824,-1.877561093,-4.2169947514\C,0.5617188085,-1.6720248267,-2.839 3226173\H,0.183707495,-2.4307371528,-2.1599942428\H,0.0614358336,-2.79 92013376,-4.6019857536\H,0.9069911918,-1.0623584011,-6.1712246697\H,1. 8846585058,1.0396955445,-5.2658215444\H,2.0232727436,1.3920998157,-2.8 223210939\C,3.7052139192,-0.4363130731,-0.9879998156\C,4.613511049,0.6 18801225,-1.1567102015\C,5.7802025876,0.4457320407,-1.9011560161\C,6.0 626705303,-0.7894451174,-2.4864737681\C,5.1681023551,-1.8483331237,-2. 3234750717\C,3.9991856684,-1.6715350996,-1.583390505\H,3.3035591753,-2 .4977607846,-1.4673272732\H,5.3781377881,-2.8145824922,-2.7749052416\H ,6.9726358369,-0.9257527703,-3.0649170262\H,6.4699200168,1.2771938371, -2.0216098098\H,4.4038602056,1.5806326494,-0.6974284295\C,3.8583421747 ,-0.0144995892,1.8903988703\C,4.6413367213,-1.1741349432,1.984550206\C ,5.8811822201,-1.1498211487,2.6229230289\C,6.3635861812,0.0381204383,3 .174421779\C,5.5950828445,1.1997754371,3.0848024393\C,4.3529362723,1.1 719830688,2.4510667825\H,3.7565868103,2.0780170314,2.3920116161\H,5.96 10746975,2.1304367367,3.510789147\H,7.3306174748,0.058442533,3.6700525 498\H,6.4713547041,-2.0603927524,2.6869627847\H,4.2756570979,-2.100380 2409,1.550542822\C,1.4193754599,0.3534589617,3.4404654519\C,1.06623311 56,1.5877436559,4.0048764181\C,1.141991731,1.7918190075,5.3825369775\C ,1.5674654345,0.7614891992,6.2224435192\C,1.9190073999,-0.472562324,5. 6732778574\C,1.8480012719,-0.6727530463,4.2947936861\H,2.130637375,-1. 6333086853,3.8735254061\H,2.2517059308,-1.2819303483,6.3180899455\H,1. 6246403091,0.918982811,7.2962865329\H,0.8657888716,2.7569096908,5.7994 952642\H,0.7266334543,2.3915712263,3.3579214924\C,-1.1728051138,0.2996 212292,2.1120415472\C,-1.5889745025,-0.668023798,3.0378587194\C,-2.757 9813592,-0.493048488,3.7782422827\C,-3.5299612659,0.657495394,3.609857 6442\C,-3.1250539213,1.6293021206,2.6935070307\C,-1.9587374212,1.44974 7396,1.9500126678\H,-1.6537299964,2.2065850447,1.2329512905\H,-3.71871 49071,2.5291545799,2.5542977168\H,-4.4398123296,0.7956464286,4.1880437 992\H,-3.0639590666,-1.2563257514,4.4891061575\H,-0.9887829776,-1.5622 42455,3.1798591376\C,-1.326082629,-0.1253533516,-0.7659399359\C,-1.698 4070587,0.8914620176,-1.6571041458\C,-2.9403418934,0.8668693743,-2.291 3848308\C,-3.8313594762,-0.1799357441,-2.0498076048\C,-3.4714511209,-1 .1995080332,-1.1671953687\C,-2.2313504692,-1.170002813,-0.5295336984\H ,-1.9610512723,-1.9626654042,0.1623013343\H,-4.1576329519,-2.019557330 3,-0.97169798\H,-4.7984012479,-0.2009935581,-2.5453873552\H,-3.2103422 9,1.6661044925,-2.9768543656\H,-1.0066525234,1.705072571,-1.8559330883 \\Version=ES64L-G16RevB.01\State=1-A\HF=-1618.5504312\RMSD=5.870e-09\R MSF=6.832e-06\Dipole=-0.0000309,0.0000256,0.0000086\Quadrupole=-1.2520 05,2.4205425,-1.1685375,0.2042199,-0.0325952,-0.5503309\PG=C01 [X(C42H 30)]\\@ ... A MOLECULAR SYSTEM ... (PASSES) ... FROM ONE STATE OF EQUILIBRIUM TO ANOTHER ... BY MEANS OF ALL POSSIBLE INTERMEDIATE PATHS, BUT THE PATH MOST ECONOMICAL OF ENERGY WILL BE THE MORE OFTEN TRAVELED. -- HENRY EYRING, 1945 Job cpu time: 2 days 13 hours 39 minutes 8.7 seconds. Elapsed time: 3 days 8 hours 57 minutes 51.0 seconds. File lengths (MBytes): RWF= 298 Int= 0 D2E= 0 Chk= 38 Scr= 1 Normal termination of Gaussian 16 at Thu Apr 18 05:10:39 2019. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-5066/610743/Gau-11051.chk" ------ C42H30 ------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0091915781,-0.096434804,-0.0818150361 C,0,0.083502394,0.109173224,1.3137625624 C,0,1.340445496,0.1358028839,1.9578250912 C,0,2.5230797247,-0.0427004876,1.2062178465 C,0,2.4487978966,-0.2477685536,-0.1894455092 C,0,1.1918334108,-0.2748534363,-0.8334346816 C,0,1.1127919428,-0.4934253605,-2.3159333492 C,0,1.5881692681,0.4758221396,-3.211084188 C,0,1.5124638252,0.2747229367,-4.5891892574 C,0,0.9643126705,-0.9039038618,-5.0975309411 C,0,0.4902821824,-1.877561093,-4.2169947514 C,0,0.5617188085,-1.6720248267,-2.8393226173 H,0,0.183707495,-2.4307371528,-2.1599942428 H,0,0.0614358336,-2.7992013376,-4.6019857536 H,0,0.9069911918,-1.0623584011,-6.1712246697 H,0,1.8846585058,1.0396955445,-5.2658215444 H,0,2.0232727436,1.3920998157,-2.8223210939 C,0,3.7052139192,-0.4363130731,-0.9879998156 C,0,4.613511049,0.618801225,-1.1567102015 C,0,5.7802025876,0.4457320407,-1.9011560161 C,0,6.0626705303,-0.7894451174,-2.4864737681 C,0,5.1681023551,-1.8483331237,-2.3234750717 C,0,3.9991856684,-1.6715350996,-1.583390505 H,0,3.3035591753,-2.4977607846,-1.4673272732 H,0,5.3781377881,-2.8145824922,-2.7749052416 H,0,6.9726358369,-0.9257527703,-3.0649170262 H,0,6.4699200168,1.2771938371,-2.0216098098 H,0,4.4038602056,1.5806326494,-0.6974284295 C,0,3.8583421747,-0.0144995892,1.8903988703 C,0,4.6413367213,-1.1741349432,1.984550206 C,0,5.8811822201,-1.1498211487,2.6229230289 C,0,6.3635861812,0.0381204383,3.174421779 C,0,5.5950828445,1.1997754371,3.0848024393 C,0,4.3529362723,1.1719830688,2.4510667825 H,0,3.7565868103,2.0780170314,2.3920116161 H,0,5.9610746975,2.1304367367,3.510789147 H,0,7.3306174748,0.058442533,3.6700525498 H,0,6.4713547041,-2.0603927524,2.6869627847 H,0,4.2756570979,-2.1003802409,1.550542822 C,0,1.4193754599,0.3534589617,3.4404654519 C,0,1.0662331156,1.5877436559,4.0048764181 C,0,1.141991731,1.7918190075,5.3825369775 C,0,1.5674654345,0.7614891992,6.2224435192 C,0,1.9190073999,-0.472562324,5.6732778574 C,0,1.8480012719,-0.6727530463,4.2947936861 H,0,2.130637375,-1.6333086853,3.8735254061 H,0,2.2517059308,-1.2819303483,6.3180899455 H,0,1.6246403091,0.918982811,7.2962865329 H,0,0.8657888716,2.7569096908,5.7994952642 H,0,0.7266334543,2.3915712263,3.3579214924 C,0,-1.1728051138,0.2996212292,2.1120415472 C,0,-1.5889745025,-0.668023798,3.0378587194 C,0,-2.7579813592,-0.493048488,3.7782422827 C,0,-3.5299612659,0.657495394,3.6098576442 C,0,-3.1250539213,1.6293021206,2.6935070307 C,0,-1.9587374212,1.449747396,1.9500126678 H,0,-1.6537299964,2.2065850447,1.2329512905 H,0,-3.7187149071,2.5291545799,2.5542977168 H,0,-4.4398123296,0.7956464286,4.1880437992 H,0,-3.0639590666,-1.2563257514,4.4891061575 H,0,-0.9887829776,-1.562242455,3.1798591376 C,0,-1.326082629,-0.1253533516,-0.7659399359 C,0,-1.6984070587,0.8914620176,-1.6571041458 C,0,-2.9403418934,0.8668693743,-2.2913848308 C,0,-3.8313594762,-0.1799357441,-2.0498076048 C,0,-3.4714511209,-1.1995080332,-1.1671953687 C,0,-2.2313504692,-1.170002813,-0.5295336984 H,0,-1.9610512723,-1.9626654042,0.1623013343 H,0,-4.1576329519,-2.0195573303,-0.97169798 H,0,-4.7984012479,-0.2009935581,-2.5453873552 H,0,-3.21034229,1.6661044925,-2.9768543656 H,0,-1.0066525234,1.705072571,-1.8559330883 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4126 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4126 calculate D2E/DX2 analytically ! ! R3 R(1,62) 1.5006 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4126 calculate D2E/DX2 analytically ! ! R5 R(2,51) 1.5006 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4126 calculate D2E/DX2 analytically ! ! R7 R(3,40) 1.5006 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4126 calculate D2E/DX2 analytically ! ! R9 R(4,29) 1.5006 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.4126 calculate D2E/DX2 analytically ! ! R11 R(5,18) 1.5006 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.5006 calculate D2E/DX2 analytically ! ! R13 R(7,8) 1.4024 calculate D2E/DX2 analytically ! ! R14 R(7,12) 1.4024 calculate D2E/DX2 analytically ! ! R15 R(8,9) 1.3948 calculate D2E/DX2 analytically ! ! R16 R(8,17) 1.0863 calculate D2E/DX2 analytically ! ! R17 R(9,10) 1.3957 calculate D2E/DX2 analytically ! ! R18 R(9,16) 1.087 calculate D2E/DX2 analytically ! ! R19 R(10,11) 1.3957 calculate D2E/DX2 analytically ! ! R20 R(10,15) 1.0868 calculate D2E/DX2 analytically ! ! R21 R(11,12) 1.3948 calculate D2E/DX2 analytically ! ! R22 R(11,14) 1.087 calculate D2E/DX2 analytically ! ! R23 R(12,13) 1.0863 calculate D2E/DX2 analytically ! ! R24 R(18,19) 1.4024 calculate D2E/DX2 analytically ! ! R25 R(18,23) 1.4024 calculate D2E/DX2 analytically ! ! R26 R(19,20) 1.3947 calculate D2E/DX2 analytically ! ! R27 R(19,28) 1.0863 calculate D2E/DX2 analytically ! ! R28 R(20,21) 1.3957 calculate D2E/DX2 analytically ! ! R29 R(20,27) 1.087 calculate D2E/DX2 analytically ! ! R30 R(21,22) 1.3957 calculate D2E/DX2 analytically ! ! R31 R(21,26) 1.0868 calculate D2E/DX2 analytically ! ! R32 R(22,23) 1.3948 calculate D2E/DX2 analytically ! ! R33 R(22,25) 1.087 calculate D2E/DX2 analytically ! ! R34 R(23,24) 1.0863 calculate D2E/DX2 analytically ! ! R35 R(29,30) 1.4024 calculate D2E/DX2 analytically ! ! R36 R(29,34) 1.4024 calculate D2E/DX2 analytically ! ! R37 R(30,31) 1.3948 calculate D2E/DX2 analytically ! ! R38 R(30,39) 1.0863 calculate D2E/DX2 analytically ! ! R39 R(31,32) 1.3957 calculate D2E/DX2 analytically ! ! R40 R(31,38) 1.087 calculate D2E/DX2 analytically ! ! R41 R(32,33) 1.3957 calculate D2E/DX2 analytically ! ! R42 R(32,37) 1.0868 calculate D2E/DX2 analytically ! ! R43 R(33,34) 1.3947 calculate D2E/DX2 analytically ! ! R44 R(33,36) 1.087 calculate D2E/DX2 analytically ! ! R45 R(34,35) 1.0863 calculate D2E/DX2 analytically ! ! R46 R(40,41) 1.4024 calculate D2E/DX2 analytically ! ! R47 R(40,45) 1.4024 calculate D2E/DX2 analytically ! ! R48 R(41,42) 1.3948 calculate D2E/DX2 analytically ! ! R49 R(41,50) 1.0863 calculate D2E/DX2 analytically ! ! R50 R(42,43) 1.3957 calculate D2E/DX2 analytically ! ! R51 R(42,49) 1.087 calculate D2E/DX2 analytically ! ! R52 R(43,44) 1.3957 calculate D2E/DX2 analytically ! ! R53 R(43,48) 1.0868 calculate D2E/DX2 analytically ! ! R54 R(44,45) 1.3948 calculate D2E/DX2 analytically ! ! R55 R(44,47) 1.087 calculate D2E/DX2 analytically ! ! R56 R(45,46) 1.0863 calculate D2E/DX2 analytically ! ! R57 R(51,52) 1.4024 calculate D2E/DX2 analytically ! ! R58 R(51,56) 1.4024 calculate D2E/DX2 analytically ! ! R59 R(52,53) 1.3948 calculate D2E/DX2 analytically ! ! R60 R(52,61) 1.0863 calculate D2E/DX2 analytically ! ! R61 R(53,54) 1.3957 calculate D2E/DX2 analytically ! ! R62 R(53,60) 1.087 calculate D2E/DX2 analytically ! ! R63 R(54,55) 1.3957 calculate D2E/DX2 analytically ! ! R64 R(54,59) 1.0868 calculate D2E/DX2 analytically ! ! R65 R(55,56) 1.3947 calculate D2E/DX2 analytically ! ! R66 R(55,58) 1.087 calculate D2E/DX2 analytically ! ! R67 R(56,57) 1.0863 calculate D2E/DX2 analytically ! ! R68 R(62,63) 1.4024 calculate D2E/DX2 analytically ! ! R69 R(62,67) 1.4024 calculate D2E/DX2 analytically ! ! R70 R(63,64) 1.3947 calculate D2E/DX2 analytically ! ! R71 R(63,72) 1.0863 calculate D2E/DX2 analytically ! ! R72 R(64,65) 1.3957 calculate D2E/DX2 analytically ! ! R73 R(64,71) 1.087 calculate D2E/DX2 analytically ! ! R74 R(65,66) 1.3957 calculate D2E/DX2 analytically ! ! R75 R(65,70) 1.0868 calculate D2E/DX2 analytically ! ! R76 R(66,67) 1.3948 calculate D2E/DX2 analytically ! ! R77 R(66,69) 1.087 calculate D2E/DX2 analytically ! ! R78 R(67,68) 1.0863 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.0011 calculate D2E/DX2 analytically ! ! A2 A(2,1,62) 120.0014 calculate D2E/DX2 analytically ! ! A3 A(6,1,62) 119.9975 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.0001 calculate D2E/DX2 analytically ! ! A5 A(1,2,51) 119.9994 calculate D2E/DX2 analytically ! ! A6 A(3,2,51) 120.0005 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 119.9987 calculate D2E/DX2 analytically ! ! A8 A(2,3,40) 120.0013 calculate D2E/DX2 analytically ! ! A9 A(4,3,40) 120.0 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.0012 calculate D2E/DX2 analytically ! ! A11 A(3,4,29) 119.9996 calculate D2E/DX2 analytically ! ! A12 A(5,4,29) 119.9992 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.0 calculate D2E/DX2 analytically ! ! A14 A(4,5,18) 119.999 calculate D2E/DX2 analytically ! ! A15 A(6,5,18) 120.001 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 119.9989 calculate D2E/DX2 analytically ! ! A17 A(1,6,7) 119.9976 calculate D2E/DX2 analytically ! ! A18 A(5,6,7) 120.0035 calculate D2E/DX2 analytically ! ! A19 A(6,7,8) 120.8021 calculate D2E/DX2 analytically ! ! A20 A(6,7,12) 120.7849 calculate D2E/DX2 analytically ! ! A21 A(8,7,12) 118.413 calculate D2E/DX2 analytically ! ! A22 A(7,8,9) 120.8393 calculate D2E/DX2 analytically ! ! A23 A(7,8,17) 119.3608 calculate D2E/DX2 analytically ! ! A24 A(9,8,17) 119.7996 calculate D2E/DX2 analytically ! ! A25 A(8,9,10) 120.1946 calculate D2E/DX2 analytically ! ! A26 A(8,9,16) 119.6696 calculate D2E/DX2 analytically ! ! A27 A(10,9,16) 120.1357 calculate D2E/DX2 analytically ! ! A28 A(9,10,11) 119.5183 calculate D2E/DX2 analytically ! ! A29 A(9,10,15) 120.2411 calculate D2E/DX2 analytically ! ! A30 A(11,10,15) 120.2406 calculate D2E/DX2 analytically ! ! A31 A(10,11,12) 120.1959 calculate D2E/DX2 analytically ! ! A32 A(10,11,14) 120.1343 calculate D2E/DX2 analytically ! ! A33 A(12,11,14) 119.6696 calculate D2E/DX2 analytically ! ! A34 A(7,12,11) 120.8382 calculate D2E/DX2 analytically ! ! A35 A(7,12,13) 119.3625 calculate D2E/DX2 analytically ! ! A36 A(11,12,13) 119.7991 calculate D2E/DX2 analytically ! ! A37 A(5,18,19) 120.7815 calculate D2E/DX2 analytically ! ! A38 A(5,18,23) 120.8044 calculate D2E/DX2 analytically ! ! A39 A(19,18,23) 118.414 calculate D2E/DX2 analytically ! ! A40 A(18,19,20) 120.8387 calculate D2E/DX2 analytically ! ! A41 A(18,19,28) 119.3605 calculate D2E/DX2 analytically ! ! A42 A(20,19,28) 119.8004 calculate D2E/DX2 analytically ! ! A43 A(19,20,21) 120.1946 calculate D2E/DX2 analytically ! ! A44 A(19,20,27) 119.6698 calculate D2E/DX2 analytically ! ! A45 A(21,20,27) 120.1355 calculate D2E/DX2 analytically ! ! A46 A(20,21,22) 119.5187 calculate D2E/DX2 analytically ! ! A47 A(20,21,26) 120.2407 calculate D2E/DX2 analytically ! ! A48 A(22,21,26) 120.2407 calculate D2E/DX2 analytically ! ! A49 A(21,22,23) 120.1955 calculate D2E/DX2 analytically ! ! A50 A(21,22,25) 120.1355 calculate D2E/DX2 analytically ! ! A51 A(23,22,25) 119.6689 calculate D2E/DX2 analytically ! ! A52 A(18,23,22) 120.8376 calculate D2E/DX2 analytically ! ! A53 A(18,23,24) 119.3627 calculate D2E/DX2 analytically ! ! A54 A(22,23,24) 119.7993 calculate D2E/DX2 analytically ! ! A55 A(4,29,30) 120.789 calculate D2E/DX2 analytically ! ! A56 A(4,29,34) 120.797 calculate D2E/DX2 analytically ! ! A57 A(30,29,34) 118.414 calculate D2E/DX2 analytically ! ! A58 A(29,30,31) 120.8393 calculate D2E/DX2 analytically ! ! A59 A(29,30,39) 119.3602 calculate D2E/DX2 analytically ! ! A60 A(31,30,39) 119.8001 calculate D2E/DX2 analytically ! ! A61 A(30,31,32) 120.194 calculate D2E/DX2 analytically ! ! A62 A(30,31,38) 119.67 calculate D2E/DX2 analytically ! ! A63 A(32,31,38) 120.1359 calculate D2E/DX2 analytically ! ! A64 A(31,32,33) 119.5185 calculate D2E/DX2 analytically ! ! A65 A(31,32,37) 120.2408 calculate D2E/DX2 analytically ! ! A66 A(33,32,37) 120.2407 calculate D2E/DX2 analytically ! ! A67 A(32,33,34) 120.1958 calculate D2E/DX2 analytically ! ! A68 A(32,33,36) 120.1349 calculate D2E/DX2 analytically ! ! A69 A(34,33,36) 119.6692 calculate D2E/DX2 analytically ! ! A70 A(29,34,33) 120.8375 calculate D2E/DX2 analytically ! ! A71 A(29,34,35) 119.3606 calculate D2E/DX2 analytically ! ! A72 A(33,34,35) 119.8015 calculate D2E/DX2 analytically ! ! A73 A(3,40,41) 120.8007 calculate D2E/DX2 analytically ! ! A74 A(3,40,45) 120.7862 calculate D2E/DX2 analytically ! ! A75 A(41,40,45) 118.413 calculate D2E/DX2 analytically ! ! A76 A(40,41,42) 120.839 calculate D2E/DX2 analytically ! ! A77 A(40,41,50) 119.3605 calculate D2E/DX2 analytically ! ! A78 A(42,41,50) 119.8002 calculate D2E/DX2 analytically ! ! A79 A(41,42,43) 120.1949 calculate D2E/DX2 analytically ! ! A80 A(41,42,49) 119.6695 calculate D2E/DX2 analytically ! ! A81 A(43,42,49) 120.1355 calculate D2E/DX2 analytically ! ! A82 A(42,43,44) 119.5182 calculate D2E/DX2 analytically ! ! A83 A(42,43,48) 120.2411 calculate D2E/DX2 analytically ! ! A84 A(44,43,48) 120.2407 calculate D2E/DX2 analytically ! ! A85 A(43,44,45) 120.1958 calculate D2E/DX2 analytically ! ! A86 A(43,44,47) 120.1345 calculate D2E/DX2 analytically ! ! A87 A(45,44,47) 119.6697 calculate D2E/DX2 analytically ! ! A88 A(40,45,44) 120.8383 calculate D2E/DX2 analytically ! ! A89 A(40,45,46) 119.3626 calculate D2E/DX2 analytically ! ! A90 A(44,45,46) 119.7988 calculate D2E/DX2 analytically ! ! A91 A(2,51,52) 120.8017 calculate D2E/DX2 analytically ! ! A92 A(2,51,56) 120.784 calculate D2E/DX2 analytically ! ! A93 A(52,51,56) 118.4143 calculate D2E/DX2 analytically ! ! A94 A(51,52,53) 120.8376 calculate D2E/DX2 analytically ! ! A95 A(51,52,61) 119.3626 calculate D2E/DX2 analytically ! ! A96 A(53,52,61) 119.7995 calculate D2E/DX2 analytically ! ! A97 A(52,53,54) 120.1954 calculate D2E/DX2 analytically ! ! A98 A(52,53,60) 119.669 calculate D2E/DX2 analytically ! ! A99 A(54,53,60) 120.1355 calculate D2E/DX2 analytically ! ! A100 A(53,54,55) 119.5188 calculate D2E/DX2 analytically ! ! A101 A(53,54,59) 120.2408 calculate D2E/DX2 analytically ! ! A102 A(55,54,59) 120.2404 calculate D2E/DX2 analytically ! ! A103 A(54,55,56) 120.1944 calculate D2E/DX2 analytically ! ! A104 A(54,55,58) 120.1352 calculate D2E/DX2 analytically ! ! A105 A(56,55,58) 119.6702 calculate D2E/DX2 analytically ! ! A106 A(51,56,55) 120.8387 calculate D2E/DX2 analytically ! ! A107 A(51,56,57) 119.3604 calculate D2E/DX2 analytically ! ! A108 A(55,56,57) 119.8006 calculate D2E/DX2 analytically ! ! A109 A(1,62,63) 120.7953 calculate D2E/DX2 analytically ! ! A110 A(1,62,67) 120.7905 calculate D2E/DX2 analytically ! ! A111 A(63,62,67) 118.4142 calculate D2E/DX2 analytically ! ! A112 A(62,63,64) 120.8374 calculate D2E/DX2 analytically ! ! A113 A(62,63,72) 119.3603 calculate D2E/DX2 analytically ! ! A114 A(64,63,72) 119.802 calculate D2E/DX2 analytically ! ! A115 A(63,64,65) 120.1957 calculate D2E/DX2 analytically ! ! A116 A(63,64,71) 119.6693 calculate D2E/DX2 analytically ! ! A117 A(65,64,71) 120.1348 calculate D2E/DX2 analytically ! ! A118 A(64,65,66) 119.5187 calculate D2E/DX2 analytically ! ! A119 A(64,65,70) 120.2405 calculate D2E/DX2 analytically ! ! A120 A(66,65,70) 120.2409 calculate D2E/DX2 analytically ! ! A121 A(65,66,67) 120.1939 calculate D2E/DX2 analytically ! ! A122 A(65,66,69) 120.1358 calculate D2E/DX2 analytically ! ! A123 A(67,66,69) 119.6702 calculate D2E/DX2 analytically ! ! A124 A(62,67,66) 120.8393 calculate D2E/DX2 analytically ! ! A125 A(62,67,68) 119.3602 calculate D2E/DX2 analytically ! ! A126 A(66,67,68) 119.8002 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.0266 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,51) 179.9591 calculate D2E/DX2 analytically ! ! D3 D(62,1,2,3) 179.9721 calculate D2E/DX2 analytically ! ! D4 D(62,1,2,51) -0.0422 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.005 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,7) 179.9929 calculate D2E/DX2 analytically ! ! D7 D(62,1,6,5) -179.9937 calculate D2E/DX2 analytically ! ! D8 D(62,1,6,7) -0.0059 calculate D2E/DX2 analytically ! ! D9 D(2,1,62,63) 112.13 calculate D2E/DX2 analytically ! ! D10 D(2,1,62,67) -67.8807 calculate D2E/DX2 analytically ! ! D11 D(6,1,62,63) -67.8712 calculate D2E/DX2 analytically ! ! D12 D(6,1,62,67) 112.118 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,4) 0.0226 calculate D2E/DX2 analytically ! ! D14 D(1,2,3,40) -179.9661 calculate D2E/DX2 analytically ! ! D15 D(51,2,3,4) -179.9631 calculate D2E/DX2 analytically ! ! D16 D(51,2,3,40) 0.0482 calculate D2E/DX2 analytically ! ! D17 D(1,2,51,52) 112.1237 calculate D2E/DX2 analytically ! ! D18 D(1,2,51,56) -67.8802 calculate D2E/DX2 analytically ! ! D19 D(3,2,51,52) -67.8906 calculate D2E/DX2 analytically ! ! D20 D(3,2,51,56) 112.1056 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,5) 0.003 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,29) -179.9962 calculate D2E/DX2 analytically ! ! D23 D(40,3,4,5) 179.9917 calculate D2E/DX2 analytically ! ! D24 D(40,3,4,29) -0.0076 calculate D2E/DX2 analytically ! ! D25 D(2,3,40,41) -67.8874 calculate D2E/DX2 analytically ! ! D26 D(2,3,40,45) 112.1076 calculate D2E/DX2 analytically ! ! D27 D(4,3,40,41) 112.124 calculate D2E/DX2 analytically ! ! D28 D(4,3,40,45) -67.8811 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,6) -0.0246 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,18) 179.952 calculate D2E/DX2 analytically ! ! D31 D(29,4,5,6) 179.9746 calculate D2E/DX2 analytically ! ! D32 D(29,4,5,18) -0.0488 calculate D2E/DX2 analytically ! ! D33 D(3,4,29,30) 112.1311 calculate D2E/DX2 analytically ! ! D34 D(3,4,29,34) -67.8596 calculate D2E/DX2 analytically ! ! D35 D(5,4,29,30) -67.8682 calculate D2E/DX2 analytically ! ! D36 D(5,4,29,34) 112.1411 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,1) 0.0206 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,7) -179.9672 calculate D2E/DX2 analytically ! ! D39 D(18,5,6,1) -179.956 calculate D2E/DX2 analytically ! ! D40 D(18,5,6,7) 0.0562 calculate D2E/DX2 analytically ! ! D41 D(4,5,18,19) -67.869 calculate D2E/DX2 analytically ! ! D42 D(4,5,18,23) 112.1337 calculate D2E/DX2 analytically ! ! D43 D(6,5,18,19) 112.1076 calculate D2E/DX2 analytically ! ! D44 D(6,5,18,23) -67.8897 calculate D2E/DX2 analytically ! ! D45 D(1,6,7,8) 112.1204 calculate D2E/DX2 analytically ! ! D46 D(1,6,7,12) -67.8811 calculate D2E/DX2 analytically ! ! D47 D(5,6,7,8) -67.8917 calculate D2E/DX2 analytically ! ! D48 D(5,6,7,12) 112.1068 calculate D2E/DX2 analytically ! ! D49 D(6,7,8,9) -179.8609 calculate D2E/DX2 analytically ! ! D50 D(6,7,8,17) 0.3472 calculate D2E/DX2 analytically ! ! D51 D(12,7,8,9) 0.1406 calculate D2E/DX2 analytically ! ! D52 D(12,7,8,17) -179.6513 calculate D2E/DX2 analytically ! ! D53 D(6,7,12,11) -179.8632 calculate D2E/DX2 analytically ! ! D54 D(6,7,12,13) 0.3432 calculate D2E/DX2 analytically ! ! D55 D(8,7,12,11) 0.1353 calculate D2E/DX2 analytically ! ! D56 D(8,7,12,13) -179.6583 calculate D2E/DX2 analytically ! ! D57 D(7,8,9,10) -0.279 calculate D2E/DX2 analytically ! ! D58 D(7,8,9,16) 179.86 calculate D2E/DX2 analytically ! ! D59 D(17,8,9,10) 179.512 calculate D2E/DX2 analytically ! ! D60 D(17,8,9,16) -0.349 calculate D2E/DX2 analytically ! ! D61 D(8,9,10,11) 0.1391 calculate D2E/DX2 analytically ! ! D62 D(8,9,10,15) -179.8621 calculate D2E/DX2 analytically ! ! D63 D(16,9,10,11) 179.9994 calculate D2E/DX2 analytically ! ! D64 D(16,9,10,15) -0.0018 calculate D2E/DX2 analytically ! ! D65 D(9,10,11,12) 0.1347 calculate D2E/DX2 analytically ! ! D66 D(9,10,11,14) 179.9995 calculate D2E/DX2 analytically ! ! D67 D(15,10,11,12) -179.8641 calculate D2E/DX2 analytically ! ! D68 D(15,10,11,14) 0.0007 calculate D2E/DX2 analytically ! ! D69 D(10,11,12,7) -0.2741 calculate D2E/DX2 analytically ! ! D70 D(10,11,12,13) 179.5186 calculate D2E/DX2 analytically ! ! D71 D(14,11,12,7) 179.8605 calculate D2E/DX2 analytically ! ! D72 D(14,11,12,13) -0.3468 calculate D2E/DX2 analytically ! ! D73 D(5,18,19,20) -179.8571 calculate D2E/DX2 analytically ! ! D74 D(5,18,19,28) 0.3492 calculate D2E/DX2 analytically ! ! D75 D(23,18,19,20) 0.1403 calculate D2E/DX2 analytically ! ! D76 D(23,18,19,28) -179.6534 calculate D2E/DX2 analytically ! ! D77 D(5,18,23,22) -179.868 calculate D2E/DX2 analytically ! ! D78 D(5,18,23,24) 0.3439 calculate D2E/DX2 analytically ! ! D79 D(19,18,23,22) 0.1346 calculate D2E/DX2 analytically ! ! D80 D(19,18,23,24) -179.6534 calculate D2E/DX2 analytically ! ! D81 D(18,19,20,21) -0.2733 calculate D2E/DX2 analytically ! ! D82 D(18,19,20,27) 179.86 calculate D2E/DX2 analytically ! ! D83 D(28,19,20,21) 179.5196 calculate D2E/DX2 analytically ! ! D84 D(28,19,20,27) -0.3472 calculate D2E/DX2 analytically ! ! D85 D(19,20,21,22) 0.1289 calculate D2E/DX2 analytically ! ! D86 D(19,20,21,26) -179.8668 calculate D2E/DX2 analytically ! ! D87 D(27,20,21,22) 179.995 calculate D2E/DX2 analytically ! ! D88 D(27,20,21,26) -0.0007 calculate D2E/DX2 analytically ! ! D89 D(20,21,22,23) 0.1439 calculate D2E/DX2 analytically ! ! D90 D(20,21,22,25) -179.9972 calculate D2E/DX2 analytically ! ! D91 D(26,21,22,23) -179.8604 calculate D2E/DX2 analytically ! ! D92 D(26,21,22,25) -0.0015 calculate D2E/DX2 analytically ! ! D93 D(21,22,23,18) -0.2779 calculate D2E/DX2 analytically ! ! D94 D(21,22,23,24) 179.5092 calculate D2E/DX2 analytically ! ! D95 D(25,22,23,18) 179.8625 calculate D2E/DX2 analytically ! ! D96 D(25,22,23,24) -0.3504 calculate D2E/DX2 analytically ! ! D97 D(4,29,30,31) -179.8516 calculate D2E/DX2 analytically ! ! D98 D(4,29,30,39) 0.3599 calculate D2E/DX2 analytically ! ! D99 D(34,29,30,31) 0.1394 calculate D2E/DX2 analytically ! ! D100 D(34,29,30,39) -179.6492 calculate D2E/DX2 analytically ! ! D101 D(4,29,34,33) -179.8695 calculate D2E/DX2 analytically ! ! D102 D(4,29,34,35) 0.3427 calculate D2E/DX2 analytically ! ! D103 D(30,29,34,33) 0.1396 calculate D2E/DX2 analytically ! ! D104 D(30,29,34,35) -179.6482 calculate D2E/DX2 analytically ! ! D105 D(29,30,31,32) -0.2801 calculate D2E/DX2 analytically ! ! D106 D(29,30,31,38) 179.8592 calculate D2E/DX2 analytically ! ! D107 D(39,30,31,32) 179.5075 calculate D2E/DX2 analytically ! ! D108 D(39,30,31,38) -0.3532 calculate D2E/DX2 analytically ! ! D109 D(30,31,32,33) 0.1394 calculate D2E/DX2 analytically ! ! D110 D(30,31,32,37) -179.8609 calculate D2E/DX2 analytically ! ! D111 D(38,31,32,33) 179.9995 calculate D2E/DX2 analytically ! ! D112 D(38,31,32,37) -0.0008 calculate D2E/DX2 analytically ! ! D113 D(31,32,33,34) 0.1375 calculate D2E/DX2 analytically ! ! D114 D(31,32,33,36) -179.999 calculate D2E/DX2 analytically ! ! D115 D(37,32,33,34) -179.8622 calculate D2E/DX2 analytically ! ! D116 D(37,32,33,36) 0.0013 calculate D2E/DX2 analytically ! ! D117 D(32,33,34,29) -0.2793 calculate D2E/DX2 analytically ! ! D118 D(32,33,34,35) 179.5077 calculate D2E/DX2 analytically ! ! D119 D(36,33,34,29) 179.8566 calculate D2E/DX2 analytically ! ! D120 D(36,33,34,35) -0.3564 calculate D2E/DX2 analytically ! ! D121 D(3,40,41,42) -179.8632 calculate D2E/DX2 analytically ! ! D122 D(3,40,41,50) 0.3453 calculate D2E/DX2 analytically ! ! D123 D(45,40,41,42) 0.1417 calculate D2E/DX2 analytically ! ! D124 D(45,40,41,50) -179.6498 calculate D2E/DX2 analytically ! ! D125 D(3,40,45,44) -179.8598 calculate D2E/DX2 analytically ! ! D126 D(3,40,45,46) 0.3466 calculate D2E/DX2 analytically ! ! D127 D(41,40,45,44) 0.1353 calculate D2E/DX2 analytically ! ! D128 D(41,40,45,46) -179.6584 calculate D2E/DX2 analytically ! ! D129 D(40,41,42,43) -0.2803 calculate D2E/DX2 analytically ! ! D130 D(40,41,42,49) 179.8589 calculate D2E/DX2 analytically ! ! D131 D(50,41,42,43) 179.5103 calculate D2E/DX2 analytically ! ! D132 D(50,41,42,49) -0.3505 calculate D2E/DX2 analytically ! ! D133 D(41,42,43,44) 0.1394 calculate D2E/DX2 analytically ! ! D134 D(41,42,43,48) -179.8618 calculate D2E/DX2 analytically ! ! D135 D(49,42,43,44) 179.9996 calculate D2E/DX2 analytically ! ! D136 D(49,42,43,48) -0.0017 calculate D2E/DX2 analytically ! ! D137 D(42,43,44,45) 0.1354 calculate D2E/DX2 analytically ! ! D138 D(42,43,44,47) -179.9996 calculate D2E/DX2 analytically ! ! D139 D(48,43,44,45) -179.8633 calculate D2E/DX2 analytically ! ! D140 D(48,43,44,47) 0.0017 calculate D2E/DX2 analytically ! ! D141 D(43,44,45,40) -0.275 calculate D2E/DX2 analytically ! ! D142 D(43,44,45,46) 179.5177 calculate D2E/DX2 analytically ! ! D143 D(47,44,45,40) 179.8594 calculate D2E/DX2 analytically ! ! D144 D(47,44,45,46) -0.3479 calculate D2E/DX2 analytically ! ! D145 D(2,51,52,53) -179.8677 calculate D2E/DX2 analytically ! ! D146 D(2,51,52,61) 0.3457 calculate D2E/DX2 analytically ! ! D147 D(56,51,52,53) 0.136 calculate D2E/DX2 analytically ! ! D148 D(56,51,52,61) -179.6506 calculate D2E/DX2 analytically ! ! D149 D(2,51,56,55) -179.8574 calculate D2E/DX2 analytically ! ! D150 D(2,51,56,57) 0.3488 calculate D2E/DX2 analytically ! ! D151 D(52,51,56,55) 0.1388 calculate D2E/DX2 analytically ! ! D152 D(52,51,56,57) -179.655 calculate D2E/DX2 analytically ! ! D153 D(51,52,53,54) -0.2784 calculate D2E/DX2 analytically ! ! D154 D(51,52,53,60) 179.8629 calculate D2E/DX2 analytically ! ! D155 D(61,52,53,54) 179.5072 calculate D2E/DX2 analytically ! ! D156 D(61,52,53,60) -0.3514 calculate D2E/DX2 analytically ! ! D157 D(52,53,54,55) 0.1435 calculate D2E/DX2 analytically ! ! D158 D(52,53,54,59) -179.8602 calculate D2E/DX2 analytically ! ! D159 D(60,53,54,55) -179.9985 calculate D2E/DX2 analytically ! ! D160 D(60,53,54,59) -0.0022 calculate D2E/DX2 analytically ! ! D161 D(53,54,55,56) 0.1293 calculate D2E/DX2 analytically ! ! D162 D(53,54,55,58) 179.9953 calculate D2E/DX2 analytically ! ! D163 D(59,54,55,56) -179.867 calculate D2E/DX2 analytically ! ! D164 D(59,54,55,58) -0.0009 calculate D2E/DX2 analytically ! ! D165 D(54,55,56,51) -0.2727 calculate D2E/DX2 analytically ! ! D166 D(54,55,56,57) 179.5202 calculate D2E/DX2 analytically ! ! D167 D(58,55,56,51) 179.8607 calculate D2E/DX2 analytically ! ! D168 D(58,55,56,57) -0.3464 calculate D2E/DX2 analytically ! ! D169 D(1,62,63,64) -179.8697 calculate D2E/DX2 analytically ! ! D170 D(1,62,63,72) 0.3419 calculate D2E/DX2 analytically ! ! D171 D(67,62,63,64) 0.1408 calculate D2E/DX2 analytically ! ! D172 D(67,62,63,72) -179.6476 calculate D2E/DX2 analytically ! ! D173 D(1,62,67,66) -179.8512 calculate D2E/DX2 analytically ! ! D174 D(1,62,67,68) 0.3607 calculate D2E/DX2 analytically ! ! D175 D(63,62,67,66) 0.1383 calculate D2E/DX2 analytically ! ! D176 D(63,62,67,68) -179.6498 calculate D2E/DX2 analytically ! ! D177 D(62,63,64,65) -0.2798 calculate D2E/DX2 analytically ! ! D178 D(62,63,64,71) 179.8564 calculate D2E/DX2 analytically ! ! D179 D(72,63,64,65) 179.5077 calculate D2E/DX2 analytically ! ! D180 D(72,63,64,71) -0.3561 calculate D2E/DX2 analytically ! ! D181 D(63,64,65,66) 0.1372 calculate D2E/DX2 analytically ! ! D182 D(63,64,65,70) -179.8617 calculate D2E/DX2 analytically ! ! D183 D(71,64,65,66) -179.9996 calculate D2E/DX2 analytically ! ! D184 D(71,64,65,70) 0.0015 calculate D2E/DX2 analytically ! ! D185 D(64,65,66,67) 0.1398 calculate D2E/DX2 analytically ! ! D186 D(64,65,66,69) 179.9993 calculate D2E/DX2 analytically ! ! D187 D(70,65,66,67) -179.8614 calculate D2E/DX2 analytically ! ! D188 D(70,65,66,69) -0.0018 calculate D2E/DX2 analytically ! ! D189 D(65,66,67,62) -0.2798 calculate D2E/DX2 analytically ! ! D190 D(65,66,67,68) 179.5074 calculate D2E/DX2 analytically ! ! D191 D(69,66,67,62) 179.86 calculate D2E/DX2 analytically ! ! D192 D(69,66,67,68) -0.3528 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C42H30 Framework group C1[X(C42H30)] Deg. of freedom 210 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.994280 1.003367 0.000142 2 6 0 0.371833 1.362768 -0.000155 3 6 0 1.366141 0.359383 0.000112 4 6 0 0.994310 -1.003387 0.000193 5 6 0 -0.371808 -1.362789 -0.000058 6 6 0 -1.366110 -0.359406 0.000137 7 6 0 -2.817360 -0.741110 0.000614 8 6 0 -3.396890 -1.362335 -1.115156 9 6 0 -4.746366 -1.714839 -1.116646 10 6 0 -5.540425 -1.457167 0.001888 11 6 0 -4.974835 -0.841944 1.119773 12 6 0 -3.626515 -0.485079 1.117051 13 1 0 -3.194853 0.000527 1.987613 14 1 0 -5.584008 -0.636575 1.996288 15 1 0 -6.591529 -1.733558 0.002390 16 1 0 -5.176472 -2.193515 -1.992672 17 1 0 -2.782918 -1.573066 -1.986160 18 6 0 -0.766753 -2.810489 -0.001062 19 6 0 -0.517754 -3.621574 -1.117697 20 6 0 -0.887000 -4.966553 -1.121047 21 6 0 -1.507836 -5.526832 -0.003595 22 6 0 -1.758519 -4.730847 1.115167 23 6 0 -1.393603 -3.384673 1.114311 24 1 0 -1.598980 -2.769119 1.985477 25 1 0 -2.241422 -5.156848 1.990877 26 1 0 -1.793928 -6.575337 -0.004579 27 1 0 -0.686915 -5.577270 -1.997710 28 1 0 -0.027870 -3.194058 -1.987902 29 6 0 2.050550 -2.069305 0.000562 30 6 0 2.233191 -2.898537 1.116678 31 6 0 3.216630 -3.887560 1.119326 32 6 0 4.032581 -4.069126 0.001592 33 6 0 3.858885 -3.252147 -1.116641 34 6 0 2.878689 -2.259909 -1.115041 35 1 0 2.754382 -1.622415 -1.985768 36 1 0 4.488753 -3.384825 -1.992546 37 1 0 4.797646 -4.841063 0.001979 38 1 0 3.343197 -4.518156 1.995611 39 1 0 1.596395 -2.768085 1.987016 40 6 0 2.817377 0.741146 0.000567 41 6 0 3.396835 1.362400 -1.115229 42 6 0 4.746278 1.715010 -1.116746 43 6 0 5.540377 1.457448 0.001788 44 6 0 4.974856 0.842219 1.119700 45 6 0 3.626567 0.485224 1.117000 46 1 0 3.194966 -0.000400 1.987579 47 1 0 5.584053 0.636948 1.996222 48 1 0 6.591457 1.733929 0.002265 49 1 0 5.176335 2.193689 -1.992795 50 1 0 2.782822 1.573067 -1.986219 51 6 0 0.766790 2.810469 -0.001077 52 6 0 1.393509 3.384561 1.114411 53 6 0 1.758453 4.730732 1.115404 54 6 0 1.507934 5.526792 -0.003340 55 6 0 0.887243 4.966595 -1.120916 56 6 0 0.517971 3.621624 -1.117701 57 1 0 0.028211 3.194168 -1.988003 58 1 0 0.687295 5.577378 -1.997565 59 1 0 1.794048 6.575292 -0.004221 60 1 0 2.241261 5.156666 1.991199 61 1 0 1.598785 2.768934 1.985552 62 6 0 -2.050560 2.069243 0.000491 63 6 0 -2.878560 2.259892 -1.115207 64 6 0 -3.858806 3.252078 -1.116858 65 6 0 -4.032699 4.068951 0.001423 66 6 0 -3.216900 3.887329 1.119257 67 6 0 -2.233407 2.898356 1.116658 68 1 0 -1.596726 2.767859 1.987072 69 1 0 -3.343621 4.517844 1.995577 70 1 0 -4.797812 4.840842 0.001771 71 1 0 -4.488564 3.384798 -1.992835 72 1 0 -2.754091 1.622474 -1.985968 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0971020 0.0970929 0.0532017 Standard basis: 6-31G(d) (6D, 7F) There are 690 symmetry adapted cartesian basis functions of A symmetry. There are 690 symmetry adapted basis functions of A symmetry. 690 basis functions, 1296 primitive gaussians, 690 cartesian basis functions 141 alpha electrons 141 beta electrons nuclear repulsion energy 4602.1341322213 Hartrees. NAtoms= 72 NActive= 72 NUniq= 72 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 690 RedAO= T EigKep= 1.37D-04 NBF= 690 NBsUse= 690 1.00D-06 EigRej= -1.00D+00 NBFU= 690 Initial guess from the checkpoint file: "/scratch/webmo-5066/610743/Gau-11051.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1618.55043116 A.U. after 1 cycles NFock= 1 Conv=0.42D-08 -V/T= 2.0099 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 690 NBasis= 690 NAE= 141 NBE= 141 NFC= 0 NFV= 0 NROrb= 690 NOA= 141 NOB= 141 NVA= 549 NVB= 549 **** Warning!!: The largest alpha MO coefficient is 0.11982013D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 37 centers at a time, making 2 passes. Calling FoFCou, ICntrl= 3107 FMM=T I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=T I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 219 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 219 vectors produced by pass 0 Test12= 7.74D-14 1.00D-09 XBig12= 5.20D+02 7.34D+00. AX will form 72 AO Fock derivatives at one time. 219 vectors produced by pass 1 Test12= 7.74D-14 1.00D-09 XBig12= 7.95D+01 1.02D+00. 216 vectors produced by pass 2 Test12= 7.74D-14 1.00D-09 XBig12= 4.74D-01 6.19D-02. 216 vectors produced by pass 3 Test12= 7.74D-14 1.00D-09 XBig12= 1.79D-03 3.42D-03. 216 vectors produced by pass 4 Test12= 7.74D-14 1.00D-09 XBig12= 2.33D-06 1.75D-04. 164 vectors produced by pass 5 Test12= 7.74D-14 1.00D-09 XBig12= 3.20D-09 6.06D-06. 32 vectors produced by pass 6 Test12= 7.74D-14 1.00D-09 XBig12= 3.40D-12 1.89D-07. 3 vectors produced by pass 7 Test12= 7.74D-14 1.00D-09 XBig12= 4.08D-15 5.39D-09. 3 vectors produced by pass 8 Test12= 7.74D-14 1.00D-09 XBig12= 2.03D-15 3.07D-09. 3 vectors produced by pass 9 Test12= 7.74D-14 1.00D-09 XBig12= 3.62D-15 4.58D-09. 3 vectors produced by pass 10 Test12= 7.74D-14 1.00D-09 XBig12= 2.59D-15 2.65D-09. 3 vectors produced by pass 11 Test12= 7.74D-14 1.00D-09 XBig12= 1.71D-15 2.89D-09. 2 vectors produced by pass 12 Test12= 7.74D-14 1.00D-09 XBig12= 6.17D-16 1.53D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 1299 with 219 vectors. Isotropic polarizability for W= 0.000000 424.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -10.19872 -10.19849 -10.19849 -10.19799 -10.19799 Alpha occ. eigenvalues -- -10.19775 -10.19090 -10.19089 -10.19089 -10.19089 Alpha occ. eigenvalues -- -10.19088 -10.19088 -10.18300 -10.18300 -10.18300 Alpha occ. eigenvalues -- -10.18300 -10.18300 -10.18300 -10.18269 -10.18269 Alpha occ. eigenvalues -- -10.18269 -10.18269 -10.18269 -10.18268 -10.18224 Alpha occ. eigenvalues -- -10.18224 -10.18224 -10.18223 -10.18223 -10.18223 Alpha occ. eigenvalues -- -10.18131 -10.18131 -10.18131 -10.18131 -10.18131 Alpha occ. eigenvalues -- -10.18131 -10.18130 -10.18129 -10.18129 -10.18129 Alpha occ. eigenvalues -- -10.18129 -10.18129 -0.88190 -0.85395 -0.85395 Alpha occ. eigenvalues -- -0.84387 -0.84387 -0.84109 -0.83024 -0.78776 Alpha occ. eigenvalues -- -0.78776 -0.74810 -0.74810 -0.73683 -0.73614 Alpha occ. eigenvalues -- -0.73614 -0.73605 -0.73497 -0.73486 -0.73485 Alpha occ. eigenvalues -- -0.73283 -0.69708 -0.69708 -0.63144 -0.63144 Alpha occ. eigenvalues -- -0.60239 -0.59971 -0.59775 -0.59725 -0.59724 Alpha occ. eigenvalues -- -0.59445 -0.59315 -0.59314 -0.57894 -0.57894 Alpha occ. eigenvalues -- -0.55377 -0.55377 -0.52510 -0.51548 -0.50657 Alpha occ. eigenvalues -- -0.50657 -0.49322 -0.49321 -0.47917 -0.47230 Alpha occ. eigenvalues -- -0.46001 -0.45075 -0.45075 -0.45006 -0.44199 Alpha occ. eigenvalues -- -0.44199 -0.44195 -0.44194 -0.43709 -0.43708 Alpha occ. eigenvalues -- -0.43028 -0.42769 -0.41769 -0.41293 -0.41227 Alpha occ. eigenvalues -- -0.41226 -0.41105 -0.41105 -0.41001 -0.40725 Alpha occ. eigenvalues -- -0.40725 -0.38400 -0.38400 -0.36301 -0.36301 Alpha occ. eigenvalues -- -0.35932 -0.35893 -0.35132 -0.34993 -0.34992 Alpha occ. eigenvalues -- -0.34207 -0.34192 -0.33928 -0.33927 -0.33727 Alpha occ. eigenvalues -- -0.33727 -0.33593 -0.33593 -0.33410 -0.32474 Alpha occ. eigenvalues -- -0.31685 -0.31685 -0.25937 -0.25936 -0.25137 Alpha occ. eigenvalues -- -0.25136 -0.24783 -0.24465 -0.23930 -0.23926 Alpha occ. eigenvalues -- -0.23925 -0.23866 -0.23865 -0.21769 -0.21652 Alpha occ. eigenvalues -- -0.21651 Alpha virt. eigenvalues -- -0.02627 -0.02625 0.00045 0.00069 0.00069 Alpha virt. eigenvalues -- 0.00355 0.00922 0.00924 0.01215 0.01665 Alpha virt. eigenvalues -- 0.02000 0.02002 0.02011 0.02012 0.08816 Alpha virt. eigenvalues -- 0.09777 0.09779 0.10607 0.10608 0.10789 Alpha virt. eigenvalues -- 0.13138 0.13615 0.14216 0.14219 0.14701 Alpha virt. eigenvalues -- 0.15227 0.15227 0.15422 0.15425 0.15555 Alpha virt. eigenvalues -- 0.15902 0.15902 0.16590 0.16591 0.17070 Alpha virt. eigenvalues -- 0.17645 0.17748 0.17749 0.18097 0.18179 Alpha virt. eigenvalues -- 0.18574 0.18733 0.18734 0.18923 0.18924 Alpha virt. eigenvalues -- 0.19675 0.19677 0.20149 0.20151 0.20808 Alpha virt. eigenvalues -- 0.20812 0.22146 0.26028 0.26029 0.27438 Alpha virt. eigenvalues -- 0.28050 0.28075 0.28077 0.29479 0.29482 Alpha virt. eigenvalues -- 0.30891 0.31083 0.31083 0.31461 0.31461 Alpha virt. eigenvalues -- 0.31683 0.32217 0.32583 0.32701 0.32703 Alpha virt. eigenvalues -- 0.33182 0.33401 0.33401 0.33408 0.33408 Alpha virt. eigenvalues -- 0.35076 0.35077 0.36818 0.37090 0.37091 Alpha virt. eigenvalues -- 0.37317 0.39888 0.39890 0.44003 0.44005 Alpha virt. eigenvalues -- 0.44132 0.46328 0.46329 0.47151 0.47295 Alpha virt. eigenvalues -- 0.47296 0.47851 0.48788 0.48789 0.49264 Alpha virt. eigenvalues -- 0.49266 0.50548 0.50884 0.51548 0.53004 Alpha virt. eigenvalues -- 0.53006 0.53196 0.53227 0.53610 0.53611 Alpha virt. eigenvalues -- 0.54357 0.54358 0.54927 0.56241 0.56241 Alpha virt. eigenvalues -- 0.56541 0.56815 0.56865 0.56866 0.57579 Alpha virt. eigenvalues -- 0.57579 0.57825 0.58041 0.58042 0.58452 Alpha virt. eigenvalues -- 0.59676 0.59677 0.59957 0.60070 0.60193 Alpha virt. eigenvalues -- 0.60195 0.60331 0.60533 0.60609 0.60610 Alpha virt. eigenvalues -- 0.61470 0.61477 0.61509 0.61543 0.61550 Alpha virt. eigenvalues -- 0.61672 0.61672 0.61673 0.61881 0.61883 Alpha virt. eigenvalues -- 0.62227 0.62272 0.62476 0.62535 0.62537 Alpha virt. eigenvalues -- 0.62844 0.63154 0.63157 0.63661 0.63665 Alpha virt. eigenvalues -- 0.64199 0.64426 0.64630 0.64633 0.66310 Alpha virt. eigenvalues -- 0.67958 0.67960 0.68315 0.68317 0.68967 Alpha virt. eigenvalues -- 0.70787 0.70791 0.70791 0.70792 0.71389 Alpha virt. eigenvalues -- 0.72105 0.75987 0.75988 0.76913 0.77371 Alpha virt. eigenvalues -- 0.77375 0.77682 0.78279 0.78465 0.81194 Alpha virt. eigenvalues -- 0.81197 0.81421 0.81431 0.83022 0.83286 Alpha virt. eigenvalues -- 0.83288 0.83898 0.84497 0.84501 0.84529 Alpha virt. eigenvalues -- 0.84583 0.84763 0.84764 0.84956 0.84957 Alpha virt. eigenvalues -- 0.85052 0.85179 0.85180 0.86019 0.86172 Alpha virt. eigenvalues -- 0.86173 0.86607 0.86609 0.87135 0.87581 Alpha virt. eigenvalues -- 0.88414 0.88423 0.90184 0.90191 0.90451 Alpha virt. eigenvalues -- 0.90466 0.90867 0.91523 0.91525 0.91527 Alpha virt. eigenvalues -- 0.91531 0.91710 0.92722 0.92728 0.92894 Alpha virt. eigenvalues -- 0.92906 0.95239 0.95247 0.95759 0.96243 Alpha virt. eigenvalues -- 0.96246 0.96479 0.96652 0.97631 0.97637 Alpha virt. eigenvalues -- 1.01314 1.01363 1.01365 1.01521 1.01935 Alpha virt. eigenvalues -- 1.02715 1.02719 1.03299 1.03304 1.04200 Alpha virt. eigenvalues -- 1.04204 1.05299 1.05302 1.06212 1.08085 Alpha virt. eigenvalues -- 1.10041 1.11915 1.11924 1.12585 1.13431 Alpha virt. eigenvalues -- 1.13432 1.15004 1.15564 1.15921 1.15925 Alpha virt. eigenvalues -- 1.16018 1.16020 1.16388 1.17497 1.17498 Alpha virt. eigenvalues -- 1.19103 1.19109 1.19338 1.20828 1.22237 Alpha virt. eigenvalues -- 1.22243 1.22862 1.23942 1.23943 1.25296 Alpha virt. eigenvalues -- 1.26211 1.26214 1.28052 1.28273 1.28275 Alpha virt. eigenvalues -- 1.29630 1.29635 1.29820 1.30102 1.32653 Alpha virt. eigenvalues -- 1.33110 1.33333 1.33337 1.36647 1.36648 Alpha virt. eigenvalues -- 1.37794 1.37799 1.38983 1.41876 1.42273 Alpha virt. eigenvalues -- 1.42285 1.43440 1.44590 1.44595 1.45406 Alpha virt. eigenvalues -- 1.45408 1.45599 1.45601 1.46875 1.47021 Alpha virt. eigenvalues -- 1.48021 1.48064 1.48076 1.48592 1.48593 Alpha virt. eigenvalues -- 1.49276 1.49278 1.49694 1.49867 1.50155 Alpha virt. eigenvalues -- 1.50158 1.50706 1.50709 1.51071 1.52042 Alpha virt. eigenvalues -- 1.52172 1.52173 1.52297 1.52435 1.52435 Alpha virt. eigenvalues -- 1.54324 1.54326 1.54474 1.56513 1.58733 Alpha virt. eigenvalues -- 1.58739 1.67370 1.67389 1.67870 1.68694 Alpha virt. eigenvalues -- 1.74705 1.74711 1.77093 1.77095 1.77139 Alpha virt. eigenvalues -- 1.77155 1.79055 1.81869 1.82488 1.82495 Alpha virt. eigenvalues -- 1.82933 1.83203 1.83272 1.83273 1.84081 Alpha virt. eigenvalues -- 1.84464 1.84466 1.84468 1.85854 1.86167 Alpha virt. eigenvalues -- 1.86171 1.87623 1.88526 1.88528 1.89858 Alpha virt. eigenvalues -- 1.89860 1.90891 1.91501 1.91507 1.92006 Alpha virt. eigenvalues -- 1.94087 1.94087 1.94893 1.95563 1.95884 Alpha virt. eigenvalues -- 1.95886 1.96859 1.97423 1.97425 1.98779 Alpha virt. eigenvalues -- 1.98781 1.99253 1.99471 2.00000 2.00002 Alpha virt. eigenvalues -- 2.05557 2.05727 2.05734 2.05949 2.05949 Alpha virt. eigenvalues -- 2.07126 2.07127 2.09251 2.09257 2.09292 Alpha virt. eigenvalues -- 2.10188 2.11143 2.11400 2.11402 2.14089 Alpha virt. eigenvalues -- 2.14618 2.15416 2.15417 2.15860 2.15863 Alpha virt. eigenvalues -- 2.15891 2.15967 2.15970 2.17071 2.17074 Alpha virt. eigenvalues -- 2.17551 2.17569 2.18189 2.18189 2.20316 Alpha virt. eigenvalues -- 2.20370 2.21236 2.21240 2.21971 2.21971 Alpha virt. eigenvalues -- 2.24241 2.26129 2.26132 2.27484 2.27487 Alpha virt. eigenvalues -- 2.28457 2.28458 2.29555 2.30635 2.30717 Alpha virt. eigenvalues -- 2.30718 2.31443 2.31999 2.32000 2.32239 Alpha virt. eigenvalues -- 2.32240 2.32945 2.33739 2.35449 2.35452 Alpha virt. eigenvalues -- 2.36175 2.36178 2.40171 2.40178 2.41058 Alpha virt. eigenvalues -- 2.44639 2.44894 2.44897 2.47482 2.49679 Alpha virt. eigenvalues -- 2.49685 2.51450 2.54129 2.54131 2.55147 Alpha virt. eigenvalues -- 2.58546 2.58547 2.59752 2.59755 2.60559 Alpha virt. eigenvalues -- 2.60755 2.60761 2.60776 2.60925 2.62460 Alpha virt. eigenvalues -- 2.62463 2.64575 2.65711 2.65711 2.65758 Alpha virt. eigenvalues -- 2.66717 2.66718 2.67076 2.68940 2.71858 Alpha virt. eigenvalues -- 2.71861 2.72880 2.72881 2.73614 2.73786 Alpha virt. eigenvalues -- 2.73923 2.73923 2.75630 2.76010 2.76010 Alpha virt. eigenvalues -- 2.76078 2.76080 2.76332 2.76917 2.76918 Alpha virt. eigenvalues -- 2.77063 2.77117 2.77120 2.77129 2.78323 Alpha virt. eigenvalues -- 2.78326 2.81403 2.81406 2.83014 2.83747 Alpha virt. eigenvalues -- 2.87001 2.87769 2.87771 2.94632 2.94636 Alpha virt. eigenvalues -- 3.00563 3.05189 3.05199 3.08400 3.08405 Alpha virt. eigenvalues -- 3.09769 3.09776 3.10831 3.20577 3.26992 Alpha virt. eigenvalues -- 3.37582 3.42118 3.42120 3.42122 3.42123 Alpha virt. eigenvalues -- 3.42965 3.51715 4.08481 4.09567 4.09568 Alpha virt. eigenvalues -- 4.10393 4.10395 4.10654 4.11719 4.11858 Alpha virt. eigenvalues -- 4.11864 4.12376 4.12388 4.12955 4.15306 Alpha virt. eigenvalues -- 4.17794 4.18345 4.18348 4.24069 4.24075 Alpha virt. eigenvalues -- 4.24976 4.24979 4.28276 4.33362 4.33370 Alpha virt. eigenvalues -- 4.35414 4.35422 4.35928 4.37216 4.39302 Alpha virt. eigenvalues -- 4.45925 4.45928 4.46823 4.46831 4.48549 Alpha virt. eigenvalues -- 4.52941 4.52947 4.67061 4.71881 4.74465 Alpha virt. eigenvalues -- 4.74471 4.75068 4.75073 4.91675 Condensed to atoms (all electrons): Mulliken charges: 1 1 C -0.006929 2 C -0.006859 3 C -0.006829 4 C -0.006922 5 C -0.006849 6 C -0.006821 7 C 0.047322 8 C -0.144288 9 C -0.132418 10 C -0.125676 11 C -0.132428 12 C -0.144248 13 H 0.129349 14 H 0.127013 15 H 0.125859 16 H 0.127018 17 H 0.129355 18 C 0.047340 19 C -0.144250 20 C -0.132429 21 C -0.125676 22 C -0.132415 23 C -0.144292 24 H 0.129355 25 H 0.127017 26 H 0.125860 27 H 0.127015 28 H 0.129343 29 C 0.047341 30 C -0.144253 31 C -0.132426 32 C -0.125680 33 C -0.132428 34 C -0.144253 35 H 0.129347 36 H 0.127012 37 H 0.125861 38 H 0.127013 39 H 0.129338 40 C 0.047322 41 C -0.144285 42 C -0.132419 43 C -0.125676 44 C -0.132428 45 C -0.144252 46 H 0.129351 47 H 0.127014 48 H 0.125859 49 H 0.127018 50 H 0.129354 51 C 0.047350 52 C -0.144286 53 C -0.132414 54 C -0.125676 55 C -0.132427 56 C -0.144258 57 H 0.129338 58 H 0.127015 59 H 0.125860 60 H 0.127017 61 H 0.129355 62 C 0.047347 63 C -0.144247 64 C -0.132424 65 C -0.125680 66 C -0.132424 67 C -0.144256 68 H 0.129334 69 H 0.127013 70 H 0.125861 71 H 0.127012 72 H 0.129344 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.006929 2 C -0.006859 3 C -0.006829 4 C -0.006922 5 C -0.006849 6 C -0.006821 7 C 0.047322 8 C -0.014933 9 C -0.005400 10 C 0.000183 11 C -0.005416 12 C -0.014899 18 C 0.047340 19 C -0.014907 20 C -0.005414 21 C 0.000184 22 C -0.005398 23 C -0.014937 29 C 0.047341 30 C -0.014915 31 C -0.005412 32 C 0.000180 33 C -0.005415 34 C -0.014906 40 C 0.047322 41 C -0.014931 42 C -0.005401 43 C 0.000184 44 C -0.005414 45 C -0.014901 51 C 0.047350 52 C -0.014931 53 C -0.005397 54 C 0.000184 55 C -0.005412 56 C -0.014920 62 C 0.047347 63 C -0.014903 64 C -0.005412 65 C 0.000181 66 C -0.005411 67 C -0.014921 APT charges: 1 1 C 0.024028 2 C 0.023851 3 C 0.023816 4 C 0.024034 5 C 0.023850 6 C 0.023813 7 C 0.090506 8 C -0.092274 9 C 0.007164 10 C -0.023566 11 C 0.007163 12 C -0.092335 13 H 0.037855 14 H -0.000175 15 H 0.004109 16 H -0.000170 17 H 0.037853 18 C 0.090496 19 C -0.092361 20 C 0.007173 21 C -0.023571 22 C 0.007153 23 C -0.092250 24 H 0.037856 25 H -0.000172 26 H 0.004110 27 H -0.000172 28 H 0.037852 29 C 0.090505 30 C -0.092353 31 C 0.007157 32 C -0.023538 33 C 0.007138 34 C -0.092307 35 H 0.037852 36 H -0.000175 37 H 0.004111 38 H -0.000173 39 H 0.037843 40 C 0.090508 41 C -0.092277 42 C 0.007165 43 C -0.023569 44 C 0.007165 45 C -0.092335 46 H 0.037855 47 H -0.000176 48 H 0.004110 49 H -0.000171 50 H 0.037852 51 C 0.090500 52 C -0.092266 53 C 0.007157 54 C -0.023569 55 C 0.007169 56 C -0.092353 57 H 0.037850 58 H -0.000171 59 H 0.004110 60 H -0.000171 61 H 0.037856 62 C 0.090514 63 C -0.092315 64 C 0.007142 65 C -0.023531 66 C 0.007159 67 C -0.092361 68 H 0.037842 69 H -0.000173 70 H 0.004110 71 H -0.000176 72 H 0.037849 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.024028 2 C 0.023851 3 C 0.023816 4 C 0.024034 5 C 0.023850 6 C 0.023813 7 C 0.090506 8 C -0.054421 9 C 0.006994 10 C -0.019457 11 C 0.006988 12 C -0.054480 18 C 0.090496 19 C -0.054509 20 C 0.007001 21 C -0.019461 22 C 0.006981 23 C -0.054394 29 C 0.090505 30 C -0.054510 31 C 0.006985 32 C -0.019427 33 C 0.006962 34 C -0.054455 40 C 0.090508 41 C -0.054425 42 C 0.006994 43 C -0.019458 44 C 0.006990 45 C -0.054480 51 C 0.090500 52 C -0.054410 53 C 0.006986 54 C -0.019460 55 C 0.006998 56 C -0.054502 62 C 0.090514 63 C -0.054466 64 C 0.006966 65 C -0.019421 66 C 0.006985 67 C -0.054519 Electronic spatial extent (au): = 19828.2284 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= 0.0001 Z= -0.0001 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -227.2229 YY= -227.2334 ZZ= -222.1549 XY= 0.0070 XZ= -0.0007 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.6858 YY= -1.6964 ZZ= 3.3822 XY= 0.0070 XZ= -0.0007 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0045 YYY= -0.0065 ZZZ= 0.0002 XYY= 0.0035 XXY= 0.0061 XXZ= 0.0082 XZZ= -0.0009 YZZ= 0.0045 YYZ= -0.0097 XYZ= -0.0101 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -12322.0659 YYYY= -12321.2670 ZZZZ= -1491.3170 XXXY= 0.0263 XXXZ= -0.0104 YYYX= 0.2840 YYYZ= -0.0085 ZZZX= 0.0002 ZZZY= 0.0003 XXYY= -4107.0940 XXZZ= -2274.4990 YYZZ= -2274.1995 XXYZ= 0.0098 YYXZ= -0.0039 ZZXY= -0.0751 N-N= 4.602134132221D+03 E-N=-1.295290073943D+04 KE= 1.602668816330D+03 Exact polarizability: 474.231 0.029 474.166 -0.004 -0.001 325.195 Approx polarizability: 675.345 0.076 675.210 -0.012 -0.004 667.862 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- 0.0017 0.0019 0.0023 2.1083 2.6378 4.9231 Low frequencies --- 21.3424 21.4751 27.1046 Diagonal vibrational polarizability: 12.7571261 12.7656948 6.4596586 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 21.3424 21.4737 27.1041 Red. masses -- 5.5117 5.5140 5.4429 Frc consts -- 0.0015 0.0015 0.0024 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.00 0.00 0.00 2 6 0.00 0.00 -0.01 0.00 -0.00 -0.01 0.00 0.00 -0.00 3 6 0.00 0.00 0.01 0.00 -0.00 -0.01 0.00 0.00 0.00 4 6 -0.00 0.00 -0.00 0.00 0.00 0.01 0.00 0.00 -0.00 5 6 -0.00 -0.00 -0.01 -0.00 0.00 -0.01 0.00 0.00 0.00 6 6 -0.00 -0.00 0.01 -0.00 0.00 -0.01 0.00 0.00 -0.00 7 6 -0.00 0.00 0.06 -0.00 -0.00 -0.03 0.00 -0.00 -0.04 8 6 -0.05 0.00 0.09 0.01 0.03 -0.05 0.04 0.01 -0.07 9 6 -0.05 0.00 0.15 0.01 0.03 -0.08 0.04 0.01 -0.12 10 6 -0.00 0.00 0.18 0.00 -0.00 -0.08 0.00 -0.00 -0.15 11 6 0.05 0.00 0.16 -0.01 -0.03 -0.06 -0.04 -0.01 -0.12 12 6 0.05 0.00 0.10 -0.01 -0.03 -0.03 -0.04 -0.01 -0.07 13 1 0.09 0.00 0.08 -0.03 -0.05 -0.01 -0.07 -0.02 -0.05 14 1 0.09 0.01 0.19 -0.03 -0.05 -0.06 -0.07 -0.02 -0.14 15 1 -0.00 0.00 0.23 0.00 -0.00 -0.10 0.00 -0.00 -0.18 16 1 -0.09 0.00 0.17 0.03 0.05 -0.10 0.07 0.01 -0.14 17 1 -0.09 -0.00 0.06 0.03 0.05 -0.05 0.07 0.02 -0.05 18 6 0.00 -0.00 -0.05 0.00 -0.00 -0.04 -0.00 0.00 0.04 19 6 -0.00 0.04 -0.09 0.03 0.02 -0.05 -0.01 -0.04 0.07 20 6 -0.00 0.04 -0.14 0.03 0.02 -0.09 -0.01 -0.04 0.12 21 6 0.00 -0.00 -0.16 0.00 -0.00 -0.12 -0.00 0.00 0.15 22 6 0.01 -0.05 -0.13 -0.03 -0.02 -0.11 0.01 0.04 0.12 23 6 0.01 -0.05 -0.08 -0.03 -0.02 -0.07 0.01 0.04 0.07 24 1 0.01 -0.08 -0.05 -0.05 -0.04 -0.06 0.02 0.07 0.05 25 1 0.01 -0.08 -0.15 -0.05 -0.04 -0.13 0.01 0.07 0.14 26 1 0.00 -0.00 -0.20 0.00 -0.00 -0.15 -0.00 0.00 0.18 27 1 -0.00 0.08 -0.17 0.05 0.04 -0.10 -0.02 -0.07 0.14 28 1 -0.01 0.08 -0.07 0.05 0.04 -0.03 -0.02 -0.07 0.05 29 6 -0.00 0.00 -0.01 -0.00 -0.00 0.07 0.00 0.00 -0.04 30 6 -0.01 -0.02 -0.02 -0.04 0.03 0.10 0.03 -0.03 -0.07 31 6 -0.01 -0.02 -0.03 -0.04 0.03 0.17 0.03 -0.03 -0.12 32 6 -0.00 0.00 -0.02 -0.00 -0.00 0.20 0.00 0.00 -0.15 33 6 0.01 0.02 -0.01 0.04 -0.04 0.17 -0.03 0.03 -0.12 34 6 0.01 0.02 0.00 0.04 -0.04 0.10 -0.03 0.03 -0.07 35 1 0.03 0.04 0.01 0.07 -0.07 0.08 -0.05 0.05 -0.05 36 1 0.03 0.04 -0.00 0.07 -0.07 0.20 -0.05 0.05 -0.14 37 1 -0.00 0.00 -0.03 -0.00 -0.00 0.25 0.00 0.00 -0.19 38 1 -0.03 -0.04 -0.04 -0.07 0.06 0.19 0.05 -0.05 -0.14 39 1 -0.03 -0.04 -0.03 -0.07 0.06 0.07 0.05 -0.05 -0.05 40 6 0.00 -0.00 0.06 0.00 0.00 -0.03 0.00 -0.00 0.04 41 6 0.05 -0.00 0.09 -0.01 -0.03 -0.05 0.04 0.01 0.07 42 6 0.05 -0.00 0.15 -0.01 -0.03 -0.08 0.04 0.01 0.12 43 6 0.00 -0.00 0.18 -0.00 0.00 -0.08 0.00 -0.00 0.15 44 6 -0.05 -0.00 0.16 0.01 0.03 -0.06 -0.04 -0.01 0.12 45 6 -0.05 -0.00 0.10 0.01 0.03 -0.03 -0.04 -0.01 0.07 46 1 -0.09 -0.00 0.08 0.03 0.05 -0.01 -0.07 -0.02 0.05 47 1 -0.09 -0.01 0.18 0.03 0.05 -0.06 -0.07 -0.02 0.14 48 1 0.00 -0.00 0.23 -0.00 0.00 -0.10 0.00 -0.00 0.19 49 1 0.09 -0.00 0.17 -0.03 -0.05 -0.10 0.07 0.01 0.14 50 1 0.09 0.00 0.06 -0.03 -0.05 -0.05 0.07 0.02 0.05 51 6 -0.00 0.00 -0.05 -0.00 0.00 -0.04 -0.00 0.00 -0.04 52 6 -0.01 0.05 -0.08 0.03 0.02 -0.07 0.01 0.04 -0.07 53 6 -0.01 0.05 -0.13 0.03 0.02 -0.11 0.01 0.04 -0.12 54 6 -0.00 0.00 -0.16 -0.00 0.00 -0.12 -0.00 0.00 -0.15 55 6 0.00 -0.04 -0.14 -0.03 -0.02 -0.09 -0.01 -0.04 -0.12 56 6 0.00 -0.04 -0.09 -0.03 -0.02 -0.05 -0.01 -0.04 -0.07 57 1 0.01 -0.08 -0.07 -0.05 -0.04 -0.03 -0.02 -0.07 -0.05 58 1 0.00 -0.08 -0.17 -0.05 -0.04 -0.10 -0.02 -0.07 -0.14 59 1 -0.00 0.00 -0.20 -0.00 0.00 -0.15 -0.00 0.00 -0.18 60 1 -0.01 0.08 -0.14 0.05 0.04 -0.13 0.01 0.07 -0.14 61 1 -0.01 0.08 -0.05 0.05 0.04 -0.06 0.02 0.07 -0.05 62 6 0.00 -0.00 -0.01 0.00 0.00 0.07 0.00 0.00 0.04 63 6 -0.01 -0.02 0.00 -0.04 0.04 0.10 -0.03 0.03 0.07 64 6 -0.01 -0.02 -0.01 -0.04 0.04 0.17 -0.03 0.03 0.12 65 6 -0.00 -0.00 -0.02 0.00 0.00 0.20 0.00 0.00 0.15 66 6 0.01 0.02 -0.03 0.04 -0.03 0.17 0.03 -0.03 0.12 67 6 0.01 0.02 -0.02 0.04 -0.03 0.10 0.03 -0.03 0.07 68 1 0.03 0.04 -0.03 0.07 -0.06 0.07 0.05 -0.05 0.05 69 1 0.03 0.04 -0.04 0.07 -0.06 0.19 0.05 -0.05 0.14 70 1 0.00 -0.00 -0.03 0.00 0.00 0.25 0.00 0.00 0.19 71 1 -0.03 -0.04 -0.00 -0.07 0.07 0.20 -0.05 0.05 0.14 72 1 -0.03 -0.04 0.01 -0.07 0.07 0.08 -0.05 0.05 0.05 4 5 6 A A A Frequencies -- 50.1923 50.2673 50.3754 Red. masses -- 4.5829 4.6095 3.6291 Frc consts -- 0.0068 0.0069 0.0054 IR Inten -- 0.2131 0.2100 0.0002 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.04 -0.00 -0.04 -0.03 0.02 0.00 0.00 -0.00 2 6 -0.03 0.04 0.02 -0.04 -0.03 0.01 -0.00 0.00 0.00 3 6 -0.03 0.04 0.02 -0.04 -0.03 -0.01 -0.00 0.00 0.00 4 6 -0.03 0.04 0.00 -0.04 -0.03 -0.02 -0.00 0.00 0.00 5 6 -0.03 0.04 -0.02 -0.04 -0.03 -0.01 0.00 0.00 -0.00 6 6 -0.03 0.04 -0.02 -0.04 -0.03 0.01 0.00 0.00 -0.00 7 6 -0.02 0.01 -0.03 -0.04 -0.02 0.01 0.00 0.00 -0.00 8 6 0.01 -0.06 -0.01 -0.03 -0.08 0.04 -0.02 0.09 -0.04 9 6 0.03 -0.13 0.00 -0.04 -0.05 0.04 -0.02 0.09 -0.04 10 6 0.01 -0.14 -0.01 -0.06 0.05 0.00 0.00 0.00 -0.00 11 6 -0.02 -0.06 -0.03 -0.07 0.11 -0.03 0.03 -0.09 0.04 12 6 -0.04 0.01 -0.04 -0.06 0.08 -0.02 0.03 -0.09 0.04 13 1 -0.07 0.06 -0.05 -0.07 0.12 -0.05 0.04 -0.15 0.07 14 1 -0.04 -0.06 -0.04 -0.08 0.18 -0.05 0.04 -0.16 0.06 15 1 0.03 -0.19 0.00 -0.07 0.07 -0.00 0.00 0.01 -0.00 16 1 0.06 -0.19 0.02 -0.04 -0.10 0.06 -0.04 0.16 -0.07 17 1 0.02 -0.06 0.00 -0.02 -0.15 0.07 -0.04 0.16 -0.07 18 6 -0.00 0.03 -0.02 -0.02 -0.04 -0.02 0.00 0.00 -0.00 19 6 -0.02 0.05 -0.04 0.07 -0.05 0.01 -0.09 0.03 -0.04 20 6 0.04 0.03 -0.03 0.12 -0.07 0.02 -0.08 0.03 -0.04 21 6 0.12 -0.00 -0.01 0.07 -0.06 -0.00 0.01 0.00 0.00 22 6 0.14 -0.02 0.01 -0.03 -0.05 -0.04 0.10 -0.02 0.04 23 6 0.07 -0.00 0.00 -0.07 -0.04 -0.04 0.09 -0.02 0.04 24 1 0.08 -0.02 0.01 -0.14 -0.03 -0.07 0.16 -0.04 0.07 25 1 0.20 -0.05 0.03 -0.07 -0.04 -0.06 0.17 -0.04 0.07 26 1 0.18 -0.02 0.00 0.11 -0.07 0.00 0.01 0.00 0.00 27 1 0.03 0.05 -0.05 0.19 -0.08 0.05 -0.15 0.05 -0.07 28 1 -0.08 0.08 -0.06 0.11 -0.06 0.03 -0.16 0.05 -0.07 29 6 -0.03 0.04 0.00 -0.01 -0.01 -0.03 -0.00 0.00 0.00 30 6 0.02 0.10 0.04 0.03 0.02 -0.02 0.06 0.07 0.04 31 6 0.02 0.09 0.04 0.09 0.07 -0.01 0.06 0.07 0.04 32 6 -0.05 0.03 0.00 0.11 0.11 -0.01 -0.00 0.00 -0.00 33 6 -0.11 -0.03 -0.03 0.05 0.08 -0.02 -0.07 -0.07 -0.04 34 6 -0.10 -0.03 -0.03 -0.01 0.03 -0.03 -0.07 -0.06 -0.04 35 1 -0.14 -0.07 -0.06 -0.04 0.01 -0.04 -0.12 -0.12 -0.07 36 1 -0.16 -0.09 -0.06 0.06 0.11 -0.02 -0.13 -0.12 -0.07 37 1 -0.05 0.02 -0.00 0.15 0.16 0.00 -0.01 -0.00 -0.00 38 1 0.07 0.14 0.06 0.13 0.09 -0.00 0.12 0.12 0.07 39 1 0.07 0.15 0.07 0.03 -0.01 -0.02 0.12 0.12 0.07 40 6 -0.02 0.01 0.03 -0.04 -0.02 -0.01 -0.00 -0.00 0.00 41 6 0.01 -0.06 0.01 -0.03 -0.08 -0.04 0.02 -0.09 -0.04 42 6 0.03 -0.13 -0.00 -0.04 -0.05 -0.04 0.02 -0.10 -0.04 43 6 0.01 -0.13 0.01 -0.06 0.05 -0.00 0.00 -0.01 -0.00 44 6 -0.02 -0.06 0.03 -0.07 0.11 0.03 -0.02 0.08 0.04 45 6 -0.04 0.01 0.04 -0.06 0.08 0.02 -0.03 0.08 0.04 46 1 -0.07 0.05 0.05 -0.07 0.13 0.05 -0.05 0.15 0.07 47 1 -0.03 -0.07 0.04 -0.09 0.19 0.06 -0.04 0.15 0.06 48 1 0.03 -0.19 -0.00 -0.07 0.07 0.00 0.00 -0.02 -0.00 49 1 0.05 -0.18 -0.02 -0.03 -0.11 -0.06 0.04 -0.17 -0.07 50 1 0.02 -0.06 -0.00 -0.02 -0.16 -0.07 0.04 -0.16 -0.07 51 6 -0.00 0.03 0.02 -0.02 -0.04 0.02 -0.00 0.00 0.00 52 6 0.08 -0.00 -0.00 -0.07 -0.03 0.04 -0.09 0.02 0.04 53 6 0.14 -0.02 -0.01 -0.03 -0.05 0.04 -0.09 0.02 0.04 54 6 0.13 -0.00 0.01 0.07 -0.06 0.00 -0.01 0.00 0.00 55 6 0.04 0.03 0.03 0.12 -0.07 -0.02 0.08 -0.02 -0.04 56 6 -0.02 0.05 0.04 0.07 -0.06 -0.02 0.08 -0.02 -0.04 57 1 -0.08 0.08 0.06 0.12 -0.06 -0.04 0.15 -0.04 -0.06 58 1 0.03 0.05 0.05 0.20 -0.08 -0.05 0.15 -0.04 -0.06 59 1 0.18 -0.02 -0.00 0.10 -0.07 -0.00 -0.01 0.00 0.00 60 1 0.20 -0.05 -0.03 -0.07 -0.04 0.06 -0.16 0.04 0.07 61 1 0.09 -0.02 -0.02 -0.15 -0.02 0.07 -0.15 0.04 0.06 62 6 -0.03 0.04 -0.00 -0.01 -0.01 0.03 0.00 -0.00 -0.00 63 6 -0.10 -0.03 0.04 -0.00 0.03 0.03 0.07 0.06 -0.04 64 6 -0.11 -0.04 0.04 0.06 0.09 0.02 0.07 0.06 -0.04 65 6 -0.05 0.03 -0.00 0.11 0.11 0.01 -0.00 -0.00 -0.00 66 6 0.02 0.10 -0.04 0.09 0.07 0.01 -0.07 -0.07 0.04 67 6 0.03 0.10 -0.04 0.03 0.01 0.02 -0.06 -0.07 0.04 68 1 0.08 0.15 -0.07 0.02 -0.01 0.02 -0.11 -0.12 0.07 69 1 0.07 0.15 -0.07 0.13 0.09 0.00 -0.12 -0.12 0.07 70 1 -0.05 0.02 0.00 0.15 0.16 -0.00 -0.00 -0.00 -0.00 71 1 -0.16 -0.09 0.07 0.07 0.12 0.01 0.12 0.12 -0.07 72 1 -0.15 -0.08 0.06 -0.04 0.01 0.03 0.12 0.11 -0.07 7 8 9 A A A Frequencies -- 52.6102 52.7221 55.3972 Red. masses -- 5.1524 5.1558 4.9122 Frc consts -- 0.0084 0.0084 0.0089 IR Inten -- 0.0005 0.0000 0.2859 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 -0.00 0.00 -0.01 -0.01 0.13 2 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 0.00 0.13 3 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 0.13 4 6 -0.00 -0.00 -0.01 -0.00 0.00 0.00 0.01 0.01 0.13 5 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.00 0.13 6 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 0.13 7 6 -0.00 0.01 0.00 -0.01 0.02 0.01 0.00 -0.01 0.07 8 6 -0.02 0.06 -0.01 -0.03 0.04 0.02 0.06 0.01 0.03 9 6 -0.04 0.10 -0.01 -0.05 0.12 0.00 0.06 0.03 -0.06 10 6 -0.02 0.10 -0.00 -0.05 0.19 -0.02 -0.01 0.02 -0.11 11 6 0.00 0.05 0.01 -0.03 0.17 -0.01 -0.06 -0.00 -0.06 12 6 0.01 0.01 0.01 -0.00 0.08 0.00 -0.06 -0.02 0.02 13 1 0.03 -0.03 0.02 0.01 0.07 -0.00 -0.11 -0.03 0.06 14 1 0.01 0.05 0.02 -0.03 0.22 -0.02 -0.12 -0.01 -0.10 15 1 -0.03 0.14 -0.01 -0.07 0.27 -0.03 -0.01 0.04 -0.17 16 1 -0.06 0.14 -0.02 -0.07 0.14 0.00 0.11 0.05 -0.10 17 1 -0.04 0.06 -0.02 -0.03 -0.01 0.03 0.11 0.02 0.06 18 6 -0.01 0.00 0.00 0.02 -0.01 -0.01 0.01 -0.00 0.07 19 6 -0.01 -0.01 0.01 0.08 -0.01 0.00 0.02 0.06 0.02 20 6 -0.07 0.00 0.01 0.16 -0.03 0.01 0.00 0.06 -0.06 21 6 -0.12 0.03 -0.00 0.18 -0.05 0.01 -0.02 0.01 -0.11 22 6 -0.11 0.04 -0.01 0.11 -0.05 -0.00 -0.03 -0.06 -0.06 23 6 -0.06 0.03 -0.01 0.03 -0.03 -0.02 -0.01 -0.06 0.02 24 1 -0.06 0.04 -0.01 -0.02 -0.03 -0.03 -0.02 -0.11 0.06 25 1 -0.15 0.06 -0.02 0.12 -0.07 -0.01 -0.05 -0.10 -0.10 26 1 -0.16 0.04 -0.01 0.25 -0.07 0.03 -0.04 0.01 -0.17 27 1 -0.07 -0.01 0.02 0.21 -0.03 0.03 0.01 0.12 -0.10 28 1 0.02 -0.03 0.02 0.07 0.01 0.00 0.04 0.11 0.06 29 6 0.02 0.02 -0.02 -0.00 0.00 -0.00 0.01 0.01 0.07 30 6 0.06 0.04 -0.01 0.02 0.02 0.01 0.05 -0.04 0.02 31 6 0.13 0.11 0.01 0.02 0.02 0.01 0.04 -0.05 -0.06 32 6 0.16 0.16 0.02 0.01 0.01 0.00 -0.01 -0.01 -0.10 33 6 0.11 0.13 0.01 -0.01 -0.01 -0.01 -0.05 0.04 -0.06 34 6 0.04 0.06 -0.01 -0.02 -0.01 -0.01 -0.04 0.05 0.02 35 1 0.00 0.05 -0.02 -0.03 -0.03 -0.02 -0.07 0.09 0.06 36 1 0.13 0.17 0.02 -0.03 -0.02 -0.02 -0.09 0.08 -0.09 37 1 0.22 0.22 0.04 0.01 0.01 0.00 -0.01 -0.01 -0.17 38 1 0.17 0.12 0.01 0.04 0.04 0.02 0.08 -0.09 -0.09 39 1 0.04 0.00 -0.02 0.03 0.03 0.02 0.09 -0.07 0.06 40 6 0.00 -0.01 0.00 0.01 -0.02 0.01 -0.00 0.01 0.07 41 6 0.02 -0.06 -0.01 0.03 -0.04 0.02 -0.06 -0.01 0.02 42 6 0.04 -0.10 -0.01 0.05 -0.12 0.00 -0.06 -0.03 -0.06 43 6 0.02 -0.10 -0.00 0.05 -0.19 -0.02 0.01 -0.02 -0.11 44 6 -0.00 -0.05 0.01 0.03 -0.17 -0.01 0.06 0.00 -0.06 45 6 -0.01 -0.01 0.01 0.00 -0.08 0.00 0.06 0.02 0.02 46 1 -0.03 0.03 0.02 -0.01 -0.07 -0.00 0.11 0.03 0.06 47 1 -0.01 -0.05 0.02 0.03 -0.22 -0.03 0.12 0.01 -0.10 48 1 0.03 -0.14 -0.01 0.07 -0.27 -0.03 0.01 -0.04 -0.17 49 1 0.06 -0.14 -0.02 0.07 -0.14 0.00 -0.11 -0.05 -0.10 50 1 0.04 -0.06 -0.02 0.03 0.01 0.03 -0.11 -0.02 0.06 51 6 0.01 -0.00 0.00 -0.02 0.01 -0.01 -0.01 0.00 0.07 52 6 0.06 -0.03 -0.01 -0.03 0.03 -0.02 0.01 0.06 0.02 53 6 0.11 -0.04 -0.01 -0.11 0.05 -0.00 0.03 0.06 -0.06 54 6 0.12 -0.03 -0.00 -0.18 0.05 0.01 0.02 -0.01 -0.11 55 6 0.07 -0.00 0.01 -0.16 0.03 0.01 -0.00 -0.06 -0.06 56 6 0.01 0.01 0.01 -0.08 0.01 0.00 -0.02 -0.06 0.02 57 1 -0.02 0.03 0.02 -0.07 -0.01 0.00 -0.04 -0.11 0.06 58 1 0.07 0.01 0.02 -0.21 0.03 0.03 -0.01 -0.12 -0.10 59 1 0.16 -0.04 -0.01 -0.25 0.07 0.03 0.04 -0.01 -0.17 60 1 0.15 -0.06 -0.02 -0.12 0.07 -0.01 0.05 0.10 -0.10 61 1 0.06 -0.04 -0.01 0.02 0.03 -0.03 0.02 0.11 0.06 62 6 -0.02 -0.02 -0.02 0.00 -0.00 -0.00 -0.01 -0.01 0.07 63 6 -0.04 -0.06 -0.01 0.02 0.01 -0.01 0.04 -0.05 0.02 64 6 -0.11 -0.13 0.01 0.01 0.01 -0.01 0.05 -0.04 -0.06 65 6 -0.16 -0.16 0.02 -0.01 -0.01 0.00 0.01 0.01 -0.10 66 6 -0.13 -0.11 0.01 -0.02 -0.02 0.01 -0.04 0.05 -0.06 67 6 -0.06 -0.04 -0.01 -0.02 -0.02 0.01 -0.05 0.04 0.02 68 1 -0.04 -0.00 -0.02 -0.03 -0.03 0.02 -0.09 0.07 0.06 69 1 -0.17 -0.12 0.01 -0.04 -0.04 0.02 -0.08 0.09 -0.09 70 1 -0.22 -0.22 0.04 -0.01 -0.01 0.00 0.01 0.01 -0.17 71 1 -0.13 -0.17 0.02 0.03 0.02 -0.02 0.09 -0.08 -0.09 72 1 -0.00 -0.05 -0.02 0.03 0.03 -0.02 0.07 -0.09 0.06 10 11 12 A A A Frequencies -- 56.2916 61.0778 61.2224 Red. masses -- 5.1637 4.1645 4.1449 Frc consts -- 0.0096 0.0092 0.0092 IR Inten -- 0.0001 0.0004 0.0005 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.00 0.03 -0.02 0.00 -0.02 -0.03 -0.00 2 6 -0.00 -0.00 0.00 0.03 -0.02 0.00 -0.02 -0.03 -0.00 3 6 -0.00 -0.00 -0.00 0.03 -0.02 -0.00 -0.02 -0.03 0.00 4 6 -0.00 -0.00 0.00 0.03 -0.02 -0.00 -0.02 -0.03 0.00 5 6 -0.00 -0.00 -0.00 0.03 -0.02 -0.00 -0.02 -0.03 0.00 6 6 -0.00 -0.00 0.00 0.03 -0.02 0.00 -0.02 -0.03 -0.00 7 6 -0.01 0.01 0.01 0.03 -0.01 -0.00 -0.02 -0.02 -0.00 8 6 -0.03 0.04 0.00 0.04 -0.06 0.02 -0.05 0.07 -0.04 9 6 -0.05 0.12 -0.01 0.02 -0.01 0.01 -0.06 0.12 -0.05 10 6 -0.04 0.16 -0.02 0.00 0.09 -0.03 -0.05 0.07 -0.03 11 6 -0.02 0.12 -0.01 -0.01 0.14 -0.05 -0.02 -0.03 0.01 12 6 0.00 0.05 0.00 0.01 0.08 -0.04 -0.00 -0.08 0.02 13 1 0.02 0.03 0.01 0.00 0.12 -0.05 0.02 -0.15 0.05 14 1 -0.02 0.15 -0.01 -0.02 0.21 -0.08 -0.00 -0.07 0.03 15 1 -0.06 0.23 -0.03 -0.01 0.14 -0.05 -0.06 0.11 -0.04 16 1 -0.07 0.14 -0.01 0.03 -0.04 0.02 -0.09 0.20 -0.08 17 1 -0.03 0.01 0.01 0.05 -0.13 0.05 -0.06 0.11 -0.06 18 6 0.01 -0.01 -0.01 0.02 -0.02 -0.00 -0.02 -0.03 0.00 19 6 0.05 -0.00 -0.00 -0.04 -0.01 -0.02 -0.10 -0.01 -0.04 20 6 0.12 -0.02 0.01 -0.11 0.01 -0.04 -0.09 -0.01 -0.03 21 6 0.16 -0.05 0.02 -0.12 0.02 -0.04 0.02 -0.04 0.01 22 6 0.12 -0.05 0.01 -0.05 0.01 -0.02 0.11 -0.07 0.05 23 6 0.04 -0.03 -0.00 0.02 -0.01 0.00 0.09 -0.06 0.04 24 1 0.01 -0.03 -0.01 0.07 -0.02 0.02 0.16 -0.08 0.07 25 1 0.14 -0.07 0.01 -0.05 0.01 -0.02 0.20 -0.09 0.09 26 1 0.23 -0.06 0.03 -0.17 0.04 -0.06 0.04 -0.05 0.02 27 1 0.15 -0.02 0.01 -0.16 0.02 -0.06 -0.16 0.01 -0.06 28 1 0.03 0.02 -0.01 -0.04 -0.01 -0.03 -0.18 0.02 -0.07 29 6 -0.01 -0.01 0.01 0.03 -0.02 -0.00 -0.01 -0.02 0.00 30 6 -0.04 -0.02 0.00 0.09 0.04 0.04 0.03 0.01 0.02 31 6 -0.09 -0.07 -0.01 0.08 0.04 0.04 0.08 0.06 0.04 32 6 -0.11 -0.11 -0.02 0.01 -0.05 -0.01 0.09 0.08 0.04 33 6 -0.07 -0.09 -0.01 -0.06 -0.11 -0.05 0.04 0.04 0.02 34 6 -0.02 -0.04 0.00 -0.05 -0.10 -0.04 -0.01 -0.01 0.00 35 1 0.00 -0.03 0.01 -0.10 -0.15 -0.07 -0.04 -0.04 -0.01 36 1 -0.09 -0.12 -0.01 -0.12 -0.18 -0.08 0.04 0.05 0.02 37 1 -0.16 -0.16 -0.03 -0.00 -0.06 -0.01 0.13 0.12 0.06 38 1 -0.12 -0.09 -0.01 0.14 0.09 0.07 0.12 0.09 0.06 39 1 -0.03 0.00 0.01 0.15 0.11 0.07 0.03 0.00 0.02 40 6 -0.01 0.01 -0.01 0.03 -0.01 0.00 -0.02 -0.02 0.00 41 6 -0.03 0.04 -0.00 0.04 -0.06 -0.02 -0.05 0.07 0.04 42 6 -0.05 0.12 0.01 0.02 -0.01 -0.01 -0.06 0.12 0.05 43 6 -0.04 0.16 0.02 0.00 0.09 0.03 -0.05 0.07 0.03 44 6 -0.02 0.12 0.01 -0.01 0.14 0.05 -0.02 -0.03 -0.01 45 6 0.00 0.05 -0.00 0.01 0.08 0.04 -0.00 -0.08 -0.02 46 1 0.02 0.03 -0.01 0.00 0.12 0.05 0.02 -0.15 -0.05 47 1 -0.02 0.15 0.01 -0.02 0.21 0.08 -0.00 -0.07 -0.03 48 1 -0.06 0.23 0.03 -0.01 0.14 0.05 -0.06 0.11 0.04 49 1 -0.07 0.14 0.01 0.03 -0.04 -0.02 -0.09 0.20 0.08 50 1 -0.03 0.01 -0.01 0.05 -0.13 -0.05 -0.06 0.11 0.06 51 6 0.01 -0.01 0.01 0.02 -0.02 0.00 -0.02 -0.03 -0.00 52 6 0.04 -0.03 0.00 0.02 -0.01 -0.00 0.09 -0.06 -0.04 53 6 0.12 -0.05 -0.01 -0.05 0.01 0.02 0.11 -0.07 -0.05 54 6 0.16 -0.05 -0.02 -0.12 0.02 0.04 0.02 -0.04 -0.01 55 6 0.12 -0.02 -0.01 -0.11 0.01 0.04 -0.09 -0.01 0.03 56 6 0.05 -0.00 0.00 -0.04 -0.01 0.02 -0.10 -0.01 0.04 57 1 0.03 0.02 0.01 -0.04 -0.01 0.03 -0.18 0.02 0.07 58 1 0.15 -0.02 -0.01 -0.16 0.02 0.06 -0.16 0.01 0.06 59 1 0.23 -0.06 -0.03 -0.17 0.04 0.06 0.04 -0.05 -0.02 60 1 0.14 -0.07 -0.01 -0.05 0.01 0.02 0.20 -0.09 -0.09 61 1 0.01 -0.03 0.01 0.07 -0.02 -0.02 0.16 -0.08 -0.07 62 6 -0.01 -0.01 -0.01 0.03 -0.02 0.00 -0.01 -0.02 -0.00 63 6 -0.02 -0.04 -0.00 -0.05 -0.10 0.04 -0.01 -0.01 -0.00 64 6 -0.07 -0.09 0.01 -0.06 -0.11 0.05 0.04 0.04 -0.02 65 6 -0.11 -0.11 0.02 0.01 -0.05 0.01 0.09 0.08 -0.04 66 6 -0.09 -0.07 0.01 0.08 0.04 -0.04 0.08 0.06 -0.04 67 6 -0.04 -0.02 -0.00 0.09 0.04 -0.04 0.03 0.01 -0.02 68 1 -0.03 0.00 -0.01 0.15 0.11 -0.07 0.03 0.00 -0.02 69 1 -0.12 -0.09 0.01 0.14 0.09 -0.07 0.12 0.09 -0.06 70 1 -0.16 -0.16 0.03 -0.00 -0.06 0.01 0.13 0.12 -0.06 71 1 -0.09 -0.12 0.01 -0.12 -0.18 0.08 0.04 0.05 -0.02 72 1 0.00 -0.03 -0.01 -0.10 -0.15 0.07 -0.04 -0.04 0.01 13 14 15 A A A Frequencies -- 68.2527 68.4341 73.3120 Red. masses -- 3.7250 3.7222 3.6666 Frc consts -- 0.0102 0.0103 0.0116 IR Inten -- 0.0002 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 2 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 3 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 4 6 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 5 6 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 6 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 7 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 8 6 0.02 -0.10 0.04 -0.01 0.07 -0.04 -0.02 0.09 -0.04 9 6 0.02 -0.09 0.03 -0.02 0.09 -0.05 -0.02 0.09 -0.04 10 6 -0.01 0.02 -0.02 -0.01 0.03 -0.03 0.00 0.00 -0.00 11 6 -0.04 0.12 -0.06 0.01 -0.04 0.01 0.03 -0.09 0.04 12 6 -0.03 0.10 -0.05 0.02 -0.06 0.02 0.03 -0.09 0.04 13 1 -0.06 0.18 -0.08 0.03 -0.11 0.04 0.04 -0.15 0.06 14 1 -0.06 0.21 -0.09 0.02 -0.09 0.02 0.05 -0.16 0.07 15 1 -0.01 0.03 -0.02 -0.01 0.05 -0.04 0.00 0.00 0.00 16 1 0.04 -0.17 0.07 -0.03 0.15 -0.08 -0.04 0.16 -0.07 17 1 0.04 -0.18 0.07 -0.02 0.11 -0.05 -0.04 0.15 -0.06 18 6 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 19 6 -0.11 0.03 -0.05 -0.05 0.01 -0.02 0.09 -0.03 0.04 20 6 -0.12 0.04 -0.06 -0.04 0.01 -0.00 0.09 -0.03 0.04 21 6 -0.02 0.01 -0.01 0.04 -0.01 0.03 -0.00 -0.00 -0.00 22 6 0.10 -0.02 0.04 0.09 -0.02 0.05 -0.09 0.02 -0.04 23 6 0.10 -0.02 0.04 0.06 -0.01 0.03 -0.09 0.02 -0.04 24 1 0.19 -0.04 0.07 0.11 -0.02 0.05 -0.15 0.04 -0.06 25 1 0.18 -0.05 0.07 0.14 -0.03 0.07 -0.16 0.04 -0.07 26 1 -0.03 0.01 -0.02 0.05 -0.01 0.04 -0.00 -0.00 0.00 27 1 -0.21 0.06 -0.10 -0.08 0.02 -0.02 0.16 -0.05 0.07 28 1 -0.18 0.06 -0.08 -0.10 0.03 -0.04 0.15 -0.05 0.06 29 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 30 6 -0.00 0.01 0.01 -0.08 -0.09 -0.05 0.06 0.07 0.04 31 6 0.02 0.02 0.02 -0.09 -0.10 -0.05 0.07 0.07 0.04 32 6 0.03 0.03 0.03 0.00 -0.00 -0.00 -0.00 0.00 -0.00 33 6 0.03 0.02 0.03 0.10 0.09 0.05 -0.07 -0.07 -0.04 34 6 0.01 0.00 0.01 0.09 0.08 0.05 -0.07 -0.06 -0.04 35 1 0.01 -0.00 0.01 0.16 0.15 0.09 -0.12 -0.11 -0.07 36 1 0.04 0.02 0.03 0.17 0.16 0.09 -0.12 -0.12 -0.07 37 1 0.05 0.05 0.05 0.00 -0.01 -0.00 -0.00 0.00 -0.00 38 1 0.02 0.03 0.03 -0.16 -0.17 -0.09 0.12 0.12 0.07 39 1 -0.01 0.00 0.00 -0.15 -0.16 -0.09 0.11 0.12 0.07 40 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 41 6 -0.02 0.10 0.04 0.01 -0.07 -0.04 -0.02 0.09 0.04 42 6 -0.02 0.09 0.03 0.02 -0.09 -0.05 -0.02 0.09 0.04 43 6 0.01 -0.02 -0.02 0.01 -0.04 -0.03 0.00 0.00 -0.00 44 6 0.04 -0.12 -0.06 -0.01 0.04 0.01 0.03 -0.09 -0.04 45 6 0.03 -0.10 -0.05 -0.02 0.06 0.02 0.03 -0.09 -0.04 46 1 0.06 -0.18 -0.08 -0.03 0.11 0.04 0.04 -0.15 -0.06 47 1 0.06 -0.21 -0.09 -0.02 0.09 0.02 0.05 -0.16 -0.07 48 1 0.01 -0.03 -0.02 0.01 -0.05 -0.04 0.00 0.00 -0.00 49 1 -0.04 0.17 0.07 0.03 -0.15 -0.08 -0.04 0.16 0.07 50 1 -0.04 0.18 0.07 0.02 -0.11 -0.05 -0.04 0.15 0.06 51 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 52 6 -0.10 0.02 0.04 -0.06 0.01 0.03 -0.09 0.02 0.04 53 6 -0.10 0.02 0.04 -0.09 0.02 0.05 -0.09 0.02 0.04 54 6 0.02 -0.01 -0.01 -0.04 0.01 0.03 -0.00 -0.00 -0.00 55 6 0.12 -0.04 -0.06 0.04 -0.01 -0.00 0.09 -0.03 -0.04 56 6 0.11 -0.03 -0.05 0.05 -0.01 -0.02 0.09 -0.03 -0.04 57 1 0.18 -0.06 -0.08 0.10 -0.03 -0.04 0.15 -0.05 -0.06 58 1 0.21 -0.06 -0.10 0.08 -0.02 -0.02 0.16 -0.05 -0.07 59 1 0.03 -0.01 -0.02 -0.05 0.01 0.04 -0.00 -0.00 -0.00 60 1 -0.18 0.05 0.07 -0.14 0.03 0.07 -0.16 0.04 0.07 61 1 -0.19 0.04 0.07 -0.11 0.02 0.05 -0.15 0.04 0.06 62 6 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 63 6 -0.01 -0.00 0.01 -0.09 -0.08 0.05 -0.07 -0.06 0.04 64 6 -0.03 -0.02 0.03 -0.10 -0.09 0.05 -0.07 -0.07 0.04 65 6 -0.03 -0.03 0.03 -0.00 0.00 -0.00 -0.00 0.00 0.00 66 6 -0.02 -0.02 0.02 0.09 0.10 -0.05 0.07 0.07 -0.04 67 6 0.00 -0.01 0.01 0.08 0.09 -0.05 0.06 0.07 -0.04 68 1 0.01 -0.00 0.00 0.15 0.16 -0.09 0.11 0.12 -0.07 69 1 -0.02 -0.03 0.03 0.16 0.17 -0.09 0.12 0.12 -0.07 70 1 -0.05 -0.05 0.05 -0.00 0.01 -0.00 -0.00 0.00 0.00 71 1 -0.04 -0.02 0.03 -0.17 -0.16 0.09 -0.12 -0.12 0.07 72 1 -0.01 0.00 0.01 -0.16 -0.15 0.09 -0.12 -0.11 0.07 16 17 18 A A A Frequencies -- 124.0256 124.3155 128.8584 Red. masses -- 5.0104 5.0129 4.8149 Frc consts -- 0.0454 0.0456 0.0471 IR Inten -- 0.0008 0.0009 0.0831 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.17 0.00 -0.00 -0.00 0.06 0.06 0.01 2 6 0.00 0.00 0.09 0.00 -0.00 0.15 0.08 -0.02 0.01 3 6 0.00 0.00 -0.08 0.00 -0.00 0.15 0.02 -0.08 0.01 4 6 0.00 0.00 -0.17 0.00 -0.00 0.00 -0.06 -0.06 0.01 5 6 0.00 0.00 -0.09 0.00 -0.00 -0.15 -0.08 0.02 0.01 6 6 0.00 0.00 0.08 0.00 -0.00 -0.15 -0.02 0.08 0.01 7 6 0.01 -0.00 0.08 0.00 0.01 -0.14 -0.03 0.12 -0.01 8 6 0.05 0.01 0.05 -0.08 -0.01 -0.09 0.00 0.09 -0.01 9 6 0.05 0.01 -0.01 -0.08 -0.02 0.02 0.03 -0.02 0.00 10 6 0.00 0.00 -0.04 0.00 0.00 0.08 0.03 -0.11 0.01 11 6 -0.04 -0.02 -0.01 0.08 0.03 0.02 -0.02 -0.04 0.00 12 6 -0.04 -0.01 0.05 0.08 0.03 -0.09 -0.05 0.08 -0.01 13 1 -0.08 -0.02 0.07 0.15 0.04 -0.13 -0.08 0.12 -0.01 14 1 -0.08 -0.03 -0.04 0.15 0.04 0.07 -0.03 -0.09 0.00 15 1 0.00 0.00 -0.09 0.00 -0.01 0.16 0.06 -0.22 0.03 16 1 0.09 0.02 -0.04 -0.15 -0.03 0.07 0.07 -0.06 0.01 17 1 0.08 0.02 0.07 -0.14 -0.03 -0.13 0.01 0.14 -0.01 18 6 -0.00 0.01 -0.08 -0.01 -0.00 -0.14 -0.12 0.03 -0.01 19 6 -0.02 -0.04 -0.05 -0.03 -0.08 -0.09 -0.08 0.05 -0.01 20 6 -0.02 -0.04 0.01 -0.03 -0.08 0.02 0.04 0.02 0.00 21 6 0.00 0.00 0.05 -0.00 -0.00 0.08 0.11 -0.03 0.01 22 6 0.01 0.05 0.02 0.02 0.08 0.02 0.02 -0.04 0.00 23 6 0.01 0.05 -0.05 0.01 0.08 -0.09 -0.09 -0.00 -0.01 24 1 0.02 0.09 -0.08 0.03 0.14 -0.13 -0.14 -0.01 -0.01 25 1 0.03 0.09 0.04 0.03 0.14 0.07 0.06 -0.07 0.01 26 1 0.00 0.00 0.10 0.01 -0.00 0.16 0.22 -0.06 0.03 27 1 -0.03 -0.08 0.04 -0.04 -0.15 0.07 0.09 0.03 0.00 28 1 -0.03 -0.08 -0.08 -0.04 -0.14 -0.13 -0.11 0.08 -0.01 29 6 -0.00 -0.00 -0.16 0.00 -0.00 0.00 -0.09 -0.09 -0.01 30 6 -0.07 0.06 -0.10 0.00 -0.00 0.00 -0.05 -0.08 -0.01 31 6 -0.07 0.06 0.03 0.00 -0.01 -0.00 0.04 0.00 0.00 32 6 -0.00 -0.00 0.09 0.00 -0.00 -0.00 0.08 0.08 0.02 33 6 0.06 -0.07 0.03 0.00 -0.00 -0.00 0.00 0.04 0.00 34 6 0.06 -0.07 -0.10 0.00 -0.00 0.00 -0.08 -0.05 -0.01 35 1 0.12 -0.12 -0.15 0.00 0.00 0.00 -0.13 -0.06 -0.01 36 1 0.12 -0.13 0.08 0.00 0.00 -0.00 0.02 0.09 0.01 37 1 0.01 0.01 0.19 0.00 -0.00 -0.00 0.16 0.16 0.03 38 1 -0.13 0.12 0.08 0.00 -0.01 -0.00 0.09 0.02 0.01 39 1 -0.12 0.12 -0.15 0.00 -0.01 0.00 -0.06 -0.13 -0.01 40 6 0.01 -0.00 -0.08 0.00 0.01 0.14 0.03 -0.12 -0.01 41 6 0.05 0.01 -0.05 -0.08 -0.01 0.09 -0.00 -0.09 -0.01 42 6 0.05 0.01 0.01 -0.08 -0.02 -0.02 -0.03 0.02 0.00 43 6 0.00 0.00 0.04 0.00 0.00 -0.08 -0.03 0.11 0.01 44 6 -0.04 -0.02 0.01 0.08 0.03 -0.02 0.02 0.04 0.00 45 6 -0.04 -0.01 -0.05 0.08 0.03 0.09 0.05 -0.08 -0.01 46 1 -0.08 -0.02 -0.07 0.15 0.04 0.13 0.08 -0.12 -0.01 47 1 -0.08 -0.03 0.04 0.15 0.04 -0.07 0.03 0.09 0.00 48 1 0.00 0.00 0.09 0.00 -0.01 -0.16 -0.06 0.22 0.03 49 1 0.09 0.02 0.04 -0.15 -0.03 -0.07 -0.07 0.06 0.01 50 1 0.08 0.02 -0.07 -0.14 -0.03 0.13 -0.01 -0.14 -0.01 51 6 -0.00 0.01 0.08 -0.01 -0.00 0.14 0.12 -0.03 -0.01 52 6 0.01 0.05 0.05 0.01 0.08 0.09 0.09 0.00 -0.01 53 6 0.01 0.05 -0.02 0.02 0.08 -0.02 -0.02 0.03 0.00 54 6 0.00 0.00 -0.05 -0.00 -0.00 -0.08 -0.11 0.03 0.01 55 6 -0.02 -0.04 -0.01 -0.03 -0.08 -0.02 -0.04 -0.02 0.00 56 6 -0.02 -0.04 0.05 -0.03 -0.08 0.09 0.08 -0.05 -0.01 57 1 -0.03 -0.08 0.08 -0.04 -0.14 0.13 0.11 -0.08 -0.01 58 1 -0.03 -0.08 -0.04 -0.04 -0.15 -0.07 -0.09 -0.03 0.00 59 1 0.00 0.00 -0.10 0.01 -0.00 -0.16 -0.22 0.06 0.03 60 1 0.03 0.09 -0.04 0.03 0.14 -0.07 -0.06 0.07 0.01 61 1 0.02 0.09 0.08 0.03 0.14 0.13 0.14 0.01 -0.01 62 6 -0.00 -0.00 0.16 0.00 -0.00 -0.00 0.09 0.09 -0.01 63 6 0.06 -0.07 0.10 0.00 -0.00 -0.00 0.08 0.05 -0.01 64 6 0.06 -0.07 -0.03 0.00 -0.00 0.00 -0.00 -0.04 0.00 65 6 -0.00 -0.00 -0.09 0.00 -0.00 0.00 -0.08 -0.08 0.02 66 6 -0.07 0.06 -0.03 0.00 -0.01 0.00 -0.04 -0.00 0.00 67 6 -0.07 0.06 0.10 0.00 -0.00 -0.00 0.05 0.08 -0.01 68 1 -0.12 0.12 0.15 0.00 -0.01 -0.00 0.06 0.13 -0.01 69 1 -0.13 0.12 -0.08 0.00 -0.01 0.00 -0.09 -0.02 0.01 70 1 0.01 0.01 -0.19 0.00 -0.00 0.00 -0.16 -0.16 0.03 71 1 0.12 -0.13 -0.08 0.00 0.00 0.00 -0.02 -0.09 0.01 72 1 0.12 -0.12 0.15 0.00 0.00 -0.00 0.13 0.06 -0.01 19 20 21 A A A Frequencies -- 200.8750 200.9013 216.6038 Red. masses -- 6.7455 6.7459 4.8005 Frc consts -- 0.1604 0.1604 0.1327 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 -0.00 -0.05 0.05 0.00 0.00 -0.00 -0.00 2 6 -0.00 -0.07 0.00 -0.04 -0.03 -0.00 0.00 0.00 0.08 3 6 0.07 0.00 0.00 -0.03 -0.04 -0.00 0.00 0.00 -0.08 4 6 0.02 0.02 -0.00 0.05 -0.05 0.00 -0.00 0.00 -0.00 5 6 0.00 0.07 0.00 0.04 0.03 -0.00 -0.00 -0.00 0.08 6 6 -0.07 -0.00 0.00 0.03 0.04 -0.00 -0.00 -0.00 -0.08 7 6 -0.10 -0.03 0.00 0.06 0.01 0.00 -0.00 0.01 -0.15 8 6 -0.14 -0.03 0.01 0.08 0.01 -0.00 -0.07 0.00 -0.12 9 6 -0.15 -0.03 0.01 0.08 0.02 -0.00 -0.08 -0.01 -0.00 10 6 -0.16 -0.04 0.00 0.09 0.03 0.00 0.01 -0.02 0.06 11 6 -0.14 -0.05 -0.00 0.08 0.03 0.00 0.07 0.02 -0.00 12 6 -0.14 -0.05 -0.01 0.08 0.02 0.00 0.06 0.04 -0.12 13 1 -0.15 -0.05 0.00 0.09 0.03 -0.00 0.13 0.06 -0.16 14 1 -0.13 -0.05 0.00 0.08 0.03 -0.00 0.14 0.04 0.04 15 1 -0.16 -0.04 0.00 0.09 0.03 0.00 0.01 -0.05 0.15 16 1 -0.14 -0.02 -0.00 0.08 0.01 0.00 -0.14 -0.03 0.04 17 1 -0.16 -0.04 -0.01 0.09 0.02 0.00 -0.14 -0.01 -0.16 18 6 0.03 0.10 0.00 0.01 0.06 -0.00 0.01 -0.00 0.16 19 6 0.05 0.13 -0.01 0.03 0.08 -0.00 0.04 0.06 0.12 20 6 0.05 0.14 -0.00 0.03 0.08 -0.00 0.03 0.08 0.00 21 6 0.04 0.16 0.00 0.03 0.09 -0.00 -0.02 0.01 -0.06 22 6 0.03 0.15 0.01 0.02 0.09 0.00 -0.01 -0.08 0.00 23 6 0.03 0.14 0.01 0.01 0.08 0.00 0.00 -0.08 0.12 24 1 0.04 0.16 -0.00 0.02 0.09 -0.00 -0.01 -0.14 0.16 25 1 0.02 0.14 -0.00 0.02 0.08 -0.00 -0.04 -0.14 -0.04 26 1 0.04 0.16 0.00 0.03 0.09 -0.00 -0.05 0.01 -0.15 27 1 0.05 0.13 0.00 0.03 0.08 0.00 0.04 0.14 -0.04 28 1 0.05 0.15 0.00 0.03 0.09 0.00 0.06 0.13 0.16 29 6 -0.01 -0.00 -0.00 0.09 -0.09 0.00 -0.00 0.00 -0.00 30 6 -0.00 -0.00 -0.00 0.12 -0.11 -0.01 -0.00 -0.00 -0.00 31 6 -0.00 0.00 -0.00 0.13 -0.11 -0.01 -0.00 -0.00 -0.00 32 6 0.00 0.00 -0.00 0.13 -0.13 0.00 0.00 0.00 0.00 33 6 -0.00 0.00 -0.00 0.11 -0.13 0.01 0.00 0.00 0.00 34 6 -0.00 0.00 -0.00 0.11 -0.12 0.01 0.00 -0.00 -0.00 35 1 -0.00 0.00 0.00 0.13 -0.14 -0.01 0.00 -0.00 -0.00 36 1 0.00 0.01 -0.00 0.10 -0.13 -0.00 0.01 0.00 0.00 37 1 0.00 0.01 -0.00 0.13 -0.14 -0.00 0.00 0.00 0.00 38 1 0.00 0.00 -0.00 0.13 -0.10 0.00 -0.01 0.00 -0.00 39 1 -0.00 -0.00 0.00 0.14 -0.13 0.01 -0.00 0.00 -0.00 40 6 0.10 0.03 0.00 -0.06 -0.01 0.00 0.00 -0.01 -0.15 41 6 0.14 0.03 0.01 -0.08 -0.01 -0.00 0.07 -0.00 -0.12 42 6 0.15 0.03 0.01 -0.08 -0.02 -0.00 0.08 0.01 -0.00 43 6 0.16 0.04 0.00 -0.09 -0.03 0.00 -0.01 0.02 0.06 44 6 0.14 0.05 -0.00 -0.08 -0.03 0.00 -0.07 -0.02 -0.00 45 6 0.14 0.05 -0.01 -0.08 -0.02 0.00 -0.06 -0.04 -0.12 46 1 0.15 0.05 0.00 -0.09 -0.03 -0.00 -0.13 -0.06 -0.16 47 1 0.13 0.05 0.00 -0.08 -0.03 -0.00 -0.14 -0.04 0.04 48 1 0.16 0.04 0.00 -0.09 -0.03 0.00 -0.01 0.05 0.15 49 1 0.14 0.02 -0.00 -0.08 -0.01 0.00 0.14 0.03 0.04 50 1 0.16 0.04 -0.01 -0.09 -0.02 0.00 0.14 0.01 -0.16 51 6 -0.03 -0.10 0.00 -0.01 -0.06 -0.00 -0.01 0.00 0.16 52 6 -0.03 -0.14 0.01 -0.01 -0.08 0.00 -0.00 0.08 0.12 53 6 -0.03 -0.15 0.01 -0.02 -0.09 0.00 0.01 0.08 0.00 54 6 -0.04 -0.16 0.00 -0.03 -0.09 -0.00 0.02 -0.01 -0.06 55 6 -0.05 -0.14 -0.00 -0.03 -0.08 -0.00 -0.03 -0.08 0.00 56 6 -0.05 -0.13 -0.01 -0.03 -0.08 -0.00 -0.04 -0.06 0.12 57 1 -0.05 -0.15 0.00 -0.03 -0.09 0.00 -0.06 -0.13 0.16 58 1 -0.05 -0.13 0.00 -0.03 -0.08 0.00 -0.04 -0.14 -0.04 59 1 -0.04 -0.16 0.00 -0.03 -0.09 -0.00 0.05 -0.01 -0.15 60 1 -0.02 -0.14 -0.00 -0.02 -0.08 -0.00 0.04 0.14 -0.04 61 1 -0.04 -0.16 -0.00 -0.02 -0.09 -0.00 0.01 0.14 0.16 62 6 0.01 0.00 -0.00 -0.09 0.09 0.00 0.00 -0.00 -0.00 63 6 0.00 -0.00 -0.00 -0.11 0.12 0.01 -0.00 0.00 -0.00 64 6 0.00 -0.00 -0.00 -0.11 0.13 0.01 -0.00 -0.00 0.00 65 6 -0.00 -0.00 -0.00 -0.13 0.13 -0.00 -0.00 -0.00 0.00 66 6 0.00 -0.00 -0.00 -0.13 0.11 -0.01 0.00 0.00 -0.00 67 6 0.00 0.00 -0.00 -0.12 0.11 -0.01 0.00 0.00 -0.00 68 1 0.00 0.00 0.00 -0.14 0.13 0.01 0.00 -0.00 -0.00 69 1 -0.00 -0.00 -0.00 -0.13 0.10 0.00 0.01 -0.00 -0.00 70 1 -0.00 -0.01 -0.00 -0.13 0.14 -0.00 -0.00 -0.00 0.00 71 1 -0.00 -0.01 -0.00 -0.10 0.13 -0.00 -0.01 -0.00 0.00 72 1 0.00 -0.00 0.00 -0.13 0.14 -0.01 -0.00 0.00 -0.00 22 23 24 A A A Frequencies -- 216.7140 224.3322 229.2632 Red. masses -- 4.7996 6.6075 6.5600 Frc consts -- 0.1328 0.1959 0.2032 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.10 -0.02 0.02 -0.00 -0.02 0.02 -0.00 2 6 -0.00 0.00 -0.05 0.01 0.03 -0.00 -0.01 -0.03 0.00 3 6 -0.00 0.00 -0.05 0.03 0.01 0.00 0.03 0.01 0.00 4 6 -0.00 -0.00 0.10 0.02 -0.02 -0.00 -0.02 0.02 0.00 5 6 0.00 -0.00 -0.05 -0.01 -0.03 -0.00 -0.01 -0.03 -0.00 6 6 0.00 -0.00 -0.05 -0.03 -0.01 0.00 0.03 0.01 -0.00 7 6 -0.00 0.01 -0.09 -0.08 -0.02 0.00 0.07 0.02 -0.00 8 6 -0.05 0.00 -0.07 -0.11 -0.02 0.01 0.11 0.02 -0.01 9 6 -0.05 -0.01 0.00 -0.12 -0.02 0.01 0.12 0.02 -0.01 10 6 0.00 -0.01 0.04 -0.13 -0.04 -0.00 0.14 0.04 -0.00 11 6 0.04 0.02 -0.00 -0.12 -0.04 -0.01 0.12 0.04 0.01 12 6 0.04 0.02 -0.07 -0.11 -0.04 -0.01 0.11 0.04 0.01 13 1 0.08 0.04 -0.10 -0.13 -0.04 0.00 0.13 0.04 -0.00 14 1 0.08 0.03 0.02 -0.11 -0.04 0.00 0.11 0.04 -0.00 15 1 0.01 -0.03 0.09 -0.13 -0.04 -0.00 0.14 0.04 -0.00 16 1 -0.08 -0.03 0.03 -0.11 -0.02 -0.00 0.11 0.02 0.00 17 1 -0.09 -0.01 -0.10 -0.13 -0.03 -0.00 0.13 0.03 0.00 18 6 -0.01 0.00 -0.09 -0.02 -0.08 -0.00 -0.02 -0.07 0.00 19 6 -0.02 -0.03 -0.07 -0.04 -0.11 0.01 -0.04 -0.11 0.01 20 6 -0.02 -0.04 -0.00 -0.04 -0.12 0.01 -0.04 -0.12 0.01 21 6 0.01 -0.00 0.03 -0.04 -0.13 -0.00 -0.04 -0.13 -0.00 22 6 0.01 0.04 0.00 -0.03 -0.12 -0.01 -0.03 -0.12 -0.01 23 6 -0.00 0.04 -0.06 -0.02 -0.11 -0.01 -0.02 -0.11 -0.01 24 1 0.01 0.08 -0.09 -0.03 -0.13 0.00 -0.03 -0.13 0.00 25 1 0.02 0.08 0.02 -0.02 -0.11 0.00 -0.02 -0.11 0.00 26 1 0.03 -0.01 0.08 -0.04 -0.13 -0.00 -0.04 -0.13 -0.00 27 1 -0.03 -0.08 0.02 -0.04 -0.11 -0.00 -0.04 -0.10 -0.00 28 1 -0.03 -0.07 -0.09 -0.04 -0.13 -0.00 -0.04 -0.13 -0.00 29 6 0.01 0.01 0.18 0.06 -0.06 -0.00 -0.05 0.05 0.00 30 6 0.08 -0.04 0.14 0.09 -0.08 -0.01 -0.09 0.08 0.01 31 6 0.07 -0.06 0.00 0.09 -0.08 -0.01 -0.09 0.08 0.01 32 6 -0.02 -0.02 -0.07 0.10 -0.10 0.00 -0.10 0.10 -0.00 33 6 -0.06 0.07 0.00 0.08 -0.09 0.01 -0.08 0.09 -0.01 34 6 -0.04 0.08 0.14 0.08 -0.09 0.01 -0.08 0.09 -0.01 35 1 -0.09 0.13 0.19 0.09 -0.10 -0.00 -0.09 0.10 0.00 36 1 -0.12 0.12 -0.05 0.07 -0.09 -0.00 -0.07 0.08 0.00 37 1 -0.04 -0.04 -0.17 0.10 -0.10 0.00 -0.10 0.10 -0.00 38 1 0.12 -0.12 -0.05 0.08 -0.07 0.00 -0.08 0.07 -0.00 39 1 0.13 -0.09 0.19 0.10 -0.09 0.00 -0.10 0.10 -0.00 40 6 0.00 -0.01 -0.09 0.08 0.02 0.00 0.07 0.02 -0.00 41 6 0.05 -0.00 -0.07 0.11 0.02 0.01 0.11 0.02 0.01 42 6 0.05 0.01 0.00 0.12 0.02 0.01 0.12 0.02 0.01 43 6 -0.00 0.01 0.04 0.13 0.04 -0.00 0.14 0.04 0.00 44 6 -0.04 -0.02 -0.00 0.12 0.04 -0.01 0.12 0.04 -0.01 45 6 -0.04 -0.02 -0.07 0.11 0.04 -0.01 0.11 0.04 -0.01 46 1 -0.08 -0.04 -0.10 0.13 0.04 0.00 0.13 0.04 0.00 47 1 -0.08 -0.03 0.02 0.11 0.04 0.00 0.11 0.04 0.00 48 1 -0.01 0.03 0.09 0.13 0.04 -0.00 0.14 0.04 0.00 49 1 0.08 0.03 0.03 0.11 0.02 -0.00 0.11 0.02 -0.00 50 1 0.09 0.01 -0.10 0.13 0.03 -0.00 0.13 0.03 -0.00 51 6 0.01 -0.00 -0.09 0.02 0.08 -0.00 -0.02 -0.07 -0.00 52 6 0.00 -0.04 -0.06 0.02 0.11 -0.01 -0.02 -0.11 0.01 53 6 -0.01 -0.04 0.00 0.03 0.12 -0.01 -0.03 -0.12 0.01 54 6 -0.01 0.00 0.03 0.04 0.13 -0.00 -0.04 -0.13 0.00 55 6 0.02 0.04 -0.00 0.04 0.12 0.01 -0.04 -0.12 -0.01 56 6 0.02 0.03 -0.07 0.04 0.11 0.01 -0.04 -0.11 -0.01 57 1 0.03 0.07 -0.09 0.04 0.13 -0.00 -0.04 -0.13 0.00 58 1 0.03 0.08 0.02 0.04 0.11 -0.00 -0.04 -0.10 0.00 59 1 -0.03 0.01 0.08 0.04 0.13 -0.00 -0.04 -0.13 0.00 60 1 -0.02 -0.08 0.02 0.02 0.11 0.00 -0.02 -0.11 -0.00 61 1 -0.01 -0.08 -0.09 0.03 0.13 0.00 -0.03 -0.13 -0.00 62 6 -0.01 -0.01 0.18 -0.06 0.06 -0.00 -0.05 0.05 -0.00 63 6 0.04 -0.08 0.14 -0.08 0.09 0.01 -0.08 0.09 0.01 64 6 0.06 -0.07 0.00 -0.08 0.09 0.01 -0.08 0.09 0.01 65 6 0.02 0.02 -0.07 -0.10 0.10 0.00 -0.10 0.10 0.00 66 6 -0.07 0.06 0.00 -0.09 0.08 -0.01 -0.09 0.08 -0.01 67 6 -0.08 0.04 0.14 -0.09 0.08 -0.01 -0.09 0.08 -0.01 68 1 -0.13 0.09 0.19 -0.10 0.09 0.00 -0.10 0.10 0.00 69 1 -0.12 0.12 -0.05 -0.08 0.07 0.00 -0.08 0.07 0.00 70 1 0.04 0.04 -0.17 -0.10 0.10 0.00 -0.10 0.10 0.00 71 1 0.12 -0.12 -0.05 -0.07 0.09 -0.00 -0.07 0.08 -0.00 72 1 0.09 -0.13 0.19 -0.09 0.10 -0.00 -0.09 0.10 -0.00 25 26 27 A A A Frequencies -- 242.4764 242.5129 259.4666 Red. masses -- 4.6428 4.6440 4.5153 Frc consts -- 0.1608 0.1609 0.1791 IR Inten -- 0.1092 0.1116 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.02 -0.01 0.01 0.01 -0.00 -0.00 -0.03 2 6 0.00 -0.01 0.01 0.02 -0.00 0.03 0.00 -0.00 0.03 3 6 -0.01 0.01 -0.02 -0.01 -0.01 0.02 -0.00 0.00 -0.03 4 6 0.01 0.01 -0.02 -0.01 0.01 -0.01 -0.00 -0.00 0.03 5 6 0.00 -0.01 -0.01 0.02 -0.00 -0.03 0.00 -0.00 -0.03 6 6 -0.01 0.01 0.02 -0.01 -0.01 -0.02 -0.00 0.00 0.03 7 6 -0.05 0.08 0.00 -0.00 -0.09 0.00 0.01 -0.03 0.11 8 6 -0.05 0.11 -0.01 -0.03 -0.12 0.02 0.06 -0.05 0.09 9 6 -0.03 0.02 -0.00 -0.06 -0.02 0.00 0.05 -0.00 0.01 10 6 -0.03 -0.09 0.03 -0.07 0.07 -0.03 -0.01 0.05 -0.05 11 6 -0.06 -0.01 -0.00 -0.02 -0.03 0.00 -0.04 -0.03 0.01 12 6 -0.08 0.09 -0.02 0.00 -0.12 0.01 -0.02 -0.07 0.10 13 1 -0.12 0.13 -0.02 0.02 -0.16 0.03 -0.06 -0.11 0.13 14 1 -0.06 -0.04 0.00 -0.01 -0.01 0.01 -0.09 -0.03 -0.02 15 1 0.00 -0.21 0.06 -0.10 0.18 -0.06 -0.03 0.13 -0.13 16 1 -0.01 0.00 -0.01 -0.08 0.01 -0.00 0.09 0.02 -0.02 17 1 -0.06 0.16 -0.03 -0.04 -0.17 0.02 0.10 -0.06 0.13 18 6 0.02 -0.04 -0.00 0.12 -0.02 -0.00 -0.03 0.01 -0.11 19 6 0.01 -0.07 0.01 0.15 -0.05 0.02 -0.07 -0.02 -0.10 20 6 -0.02 -0.06 0.00 0.02 -0.01 0.00 -0.03 -0.04 -0.01 21 6 -0.05 -0.06 -0.01 -0.10 0.05 -0.04 0.05 -0.01 0.05 22 6 0.00 -0.06 -0.00 0.03 0.03 0.00 -0.00 0.05 -0.01 23 6 0.03 -0.06 0.00 0.16 -0.00 0.02 -0.05 0.06 -0.09 24 1 0.05 -0.07 0.01 0.22 0.00 0.04 -0.06 0.10 -0.13 25 1 0.00 -0.05 0.01 -0.00 0.06 -0.00 0.02 0.09 0.02 26 1 -0.09 -0.05 -0.02 -0.26 0.09 -0.08 0.12 -0.03 0.13 27 1 -0.04 -0.06 -0.01 -0.02 -0.03 0.00 -0.03 -0.08 0.02 28 1 0.02 -0.09 0.00 0.20 -0.08 0.04 -0.11 -0.06 -0.13 29 6 0.09 0.08 0.00 -0.00 0.05 0.00 0.02 0.02 0.11 30 6 0.11 0.11 0.02 -0.02 0.07 0.01 0.07 0.01 0.09 31 6 0.01 0.02 0.00 -0.05 0.04 0.00 0.04 -0.02 0.01 32 6 -0.07 -0.09 -0.04 -0.07 0.03 -0.01 -0.04 -0.04 -0.05 33 6 0.04 -0.02 0.00 -0.03 0.05 -0.00 -0.02 0.04 0.01 34 6 0.13 0.08 0.03 0.00 0.07 0.00 0.01 0.07 0.09 35 1 0.19 0.11 0.04 0.01 0.09 0.01 0.00 0.12 0.13 36 1 0.03 -0.05 -0.00 -0.02 0.04 0.01 -0.06 0.07 -0.02 37 1 -0.18 -0.21 -0.08 -0.10 -0.00 -0.02 -0.09 -0.09 -0.13 38 1 -0.02 0.01 0.00 -0.06 0.03 -0.01 0.07 -0.06 -0.02 39 1 0.14 0.17 0.04 -0.02 0.09 0.01 0.12 0.00 0.13 40 6 -0.05 0.08 -0.00 -0.00 -0.09 -0.00 0.01 -0.03 -0.11 41 6 -0.05 0.11 0.01 -0.03 -0.12 -0.02 0.06 -0.05 -0.09 42 6 -0.03 0.02 0.00 -0.06 -0.02 -0.00 0.05 -0.00 -0.01 43 6 -0.03 -0.09 -0.03 -0.07 0.07 0.03 -0.01 0.05 0.05 44 6 -0.06 -0.01 0.00 -0.02 -0.03 -0.00 -0.04 -0.03 -0.01 45 6 -0.08 0.09 0.02 0.00 -0.12 -0.01 -0.02 -0.07 -0.10 46 1 -0.12 0.13 0.02 0.02 -0.16 -0.03 -0.06 -0.11 -0.13 47 1 -0.06 -0.04 -0.00 -0.01 -0.01 -0.01 -0.09 -0.03 0.02 48 1 0.00 -0.21 -0.06 -0.10 0.18 0.06 -0.03 0.13 0.13 49 1 -0.01 0.00 0.01 -0.08 0.01 0.00 0.09 0.02 0.02 50 1 -0.06 0.16 0.03 -0.04 -0.17 -0.02 0.10 -0.06 -0.13 51 6 0.02 -0.04 0.00 0.12 -0.02 0.00 -0.03 0.01 0.11 52 6 0.03 -0.06 -0.00 0.16 -0.00 -0.02 -0.05 0.06 0.09 53 6 0.00 -0.06 0.00 0.03 0.03 -0.00 -0.00 0.05 0.01 54 6 -0.05 -0.06 0.01 -0.10 0.05 0.04 0.05 -0.01 -0.05 55 6 -0.02 -0.06 -0.00 0.02 -0.01 -0.00 -0.03 -0.04 0.01 56 6 0.01 -0.07 -0.01 0.15 -0.05 -0.02 -0.07 -0.02 0.10 57 1 0.02 -0.09 -0.00 0.20 -0.08 -0.04 -0.11 -0.06 0.13 58 1 -0.04 -0.06 0.01 -0.02 -0.03 -0.00 -0.03 -0.08 -0.02 59 1 -0.09 -0.05 0.02 -0.26 0.09 0.08 0.12 -0.03 -0.13 60 1 0.00 -0.05 -0.01 -0.00 0.06 0.00 0.02 0.09 -0.02 61 1 0.05 -0.07 -0.01 0.22 0.00 -0.04 -0.06 0.10 0.13 62 6 0.09 0.08 -0.00 -0.00 0.05 -0.00 0.02 0.02 -0.11 63 6 0.13 0.08 -0.03 0.00 0.07 -0.00 0.01 0.07 -0.09 64 6 0.04 -0.02 -0.00 -0.03 0.05 0.00 -0.02 0.04 -0.01 65 6 -0.07 -0.09 0.04 -0.07 0.03 0.01 -0.04 -0.04 0.05 66 6 0.01 0.02 -0.00 -0.05 0.04 -0.00 0.04 -0.02 -0.01 67 6 0.11 0.11 -0.02 -0.02 0.07 -0.01 0.07 0.01 -0.09 68 1 0.14 0.17 -0.04 -0.02 0.09 -0.01 0.12 0.00 -0.13 69 1 -0.02 0.01 -0.00 -0.06 0.03 0.01 0.07 -0.06 0.02 70 1 -0.18 -0.21 0.08 -0.10 -0.00 0.02 -0.09 -0.09 0.13 71 1 0.03 -0.05 0.00 -0.02 0.04 -0.01 -0.06 0.07 0.02 72 1 0.19 0.11 -0.04 0.01 0.09 -0.01 0.00 0.12 -0.13 28 29 30 A A A Frequencies -- 268.3847 268.3986 281.6084 Red. masses -- 4.2667 4.2677 4.4005 Frc consts -- 0.1811 0.1811 0.2056 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 -0.00 -0.01 -0.02 -0.00 -0.00 -0.03 2 6 0.01 -0.00 0.03 0.00 0.00 -0.00 0.00 -0.00 0.02 3 6 -0.01 0.00 -0.01 -0.00 -0.01 0.02 -0.00 0.00 -0.02 4 6 0.01 -0.00 -0.01 0.00 0.01 -0.02 -0.00 -0.00 0.03 5 6 -0.01 0.00 0.03 -0.00 -0.00 -0.00 0.00 -0.00 -0.02 6 6 0.01 -0.00 -0.01 0.00 0.01 0.02 -0.00 0.00 0.02 7 6 0.02 -0.06 -0.01 -0.03 0.10 0.02 -0.02 0.08 0.06 8 6 0.00 -0.09 0.01 -0.01 0.15 -0.01 0.01 0.12 0.03 9 6 -0.01 -0.03 0.00 0.02 0.03 -0.00 0.04 0.03 0.00 10 6 -0.02 0.06 -0.02 0.02 -0.10 0.03 0.02 -0.07 0.01 11 6 0.02 -0.01 -0.00 -0.04 0.02 -0.00 -0.05 0.01 0.00 12 6 0.04 -0.08 0.00 -0.07 0.14 -0.01 -0.07 0.10 0.03 13 1 0.06 -0.11 0.01 -0.11 0.19 -0.02 -0.12 0.13 0.04 14 1 0.03 0.02 -0.00 -0.06 -0.00 -0.01 -0.09 -0.02 -0.02 15 1 -0.04 0.14 -0.04 0.06 -0.25 0.06 0.05 -0.17 0.00 16 1 -0.03 -0.02 0.01 0.06 0.01 -0.00 0.08 0.03 -0.02 17 1 -0.00 -0.13 0.01 -0.00 0.22 -0.02 0.04 0.17 0.04 18 6 -0.12 0.03 0.03 0.00 -0.00 0.00 0.08 -0.02 -0.06 19 6 -0.16 0.08 -0.01 -0.00 0.00 -0.00 0.09 -0.07 -0.03 20 6 -0.02 0.04 -0.00 -0.01 0.00 -0.00 0.01 -0.05 -0.00 21 6 0.11 -0.03 0.04 0.00 0.00 -0.00 -0.07 0.02 -0.01 22 6 -0.04 -0.03 -0.00 0.01 0.00 0.00 0.03 0.04 -0.00 23 6 -0.18 0.01 -0.01 0.00 0.00 0.00 0.12 0.01 -0.03 24 1 -0.25 0.00 -0.02 0.01 0.00 0.00 0.17 0.04 -0.04 25 1 -0.02 -0.06 -0.01 0.01 -0.00 0.01 0.03 0.08 0.02 26 1 0.29 -0.08 0.07 -0.00 0.00 -0.00 -0.17 0.05 -0.00 27 1 0.01 0.06 -0.01 -0.01 0.01 -0.01 -0.02 -0.09 0.02 28 1 -0.22 0.13 -0.02 -0.00 0.01 -0.00 0.13 -0.12 -0.04 29 6 0.04 0.04 -0.01 0.07 0.07 -0.02 -0.06 -0.06 0.06 30 6 0.05 0.08 0.01 0.09 0.12 0.01 -0.05 -0.11 0.03 31 6 0.00 0.03 0.00 -0.00 0.04 0.00 0.02 -0.05 0.00 32 6 -0.04 -0.04 -0.02 -0.07 -0.07 -0.03 0.05 0.05 0.01 33 6 0.02 -0.00 -0.00 0.05 0.00 0.00 -0.05 0.02 0.00 34 6 0.07 0.05 0.00 0.13 0.08 0.01 -0.11 -0.05 0.03 35 1 0.11 0.06 0.01 0.19 0.11 0.02 -0.17 -0.05 0.04 36 1 0.02 -0.03 -0.00 0.05 -0.03 0.01 -0.07 0.06 -0.02 37 1 -0.11 -0.10 -0.04 -0.18 -0.18 -0.06 0.13 0.12 0.00 38 1 -0.01 0.03 0.01 -0.04 0.04 0.01 0.06 -0.07 -0.02 39 1 0.06 0.12 0.01 0.11 0.19 0.02 -0.05 -0.17 0.04 40 6 -0.02 0.06 -0.01 0.03 -0.10 0.02 -0.02 0.08 -0.06 41 6 -0.00 0.09 0.01 0.01 -0.15 -0.01 0.01 0.12 -0.03 42 6 0.01 0.03 0.00 -0.02 -0.03 -0.00 0.04 0.03 -0.00 43 6 0.02 -0.06 -0.02 -0.02 0.10 0.03 0.02 -0.07 -0.01 44 6 -0.02 0.01 -0.00 0.04 -0.02 -0.00 -0.05 0.01 -0.00 45 6 -0.04 0.08 0.00 0.07 -0.14 -0.01 -0.07 0.10 -0.03 46 1 -0.06 0.11 0.01 0.11 -0.19 -0.02 -0.12 0.13 -0.04 47 1 -0.03 -0.02 -0.00 0.06 0.00 -0.01 -0.09 -0.02 0.02 48 1 0.04 -0.14 -0.04 -0.06 0.25 0.06 0.05 -0.17 -0.00 49 1 0.03 0.02 0.01 -0.06 -0.01 -0.00 0.08 0.03 0.02 50 1 0.00 0.13 0.01 0.00 -0.22 -0.02 0.04 0.17 -0.04 51 6 0.12 -0.03 0.03 -0.00 0.00 0.00 0.08 -0.02 0.06 52 6 0.18 -0.01 -0.01 -0.00 -0.00 0.00 0.12 0.01 0.03 53 6 0.04 0.03 -0.00 -0.01 -0.00 0.00 0.03 0.04 0.00 54 6 -0.11 0.03 0.04 -0.00 -0.00 -0.00 -0.07 0.02 0.01 55 6 0.02 -0.04 -0.00 0.01 -0.00 -0.00 0.01 -0.05 0.00 56 6 0.16 -0.08 -0.01 0.00 -0.00 -0.00 0.09 -0.07 0.03 57 1 0.22 -0.13 -0.02 0.00 -0.01 -0.00 0.13 -0.12 0.04 58 1 -0.01 -0.06 -0.01 0.01 -0.01 -0.01 -0.02 -0.09 -0.02 59 1 -0.29 0.08 0.07 0.00 -0.00 -0.00 -0.17 0.05 0.00 60 1 0.02 0.06 -0.01 -0.01 0.00 0.01 0.03 0.08 -0.02 61 1 0.25 -0.00 -0.02 -0.01 -0.00 0.00 0.17 0.04 0.04 62 6 -0.04 -0.04 -0.01 -0.07 -0.07 -0.02 -0.06 -0.06 -0.06 63 6 -0.07 -0.05 0.00 -0.13 -0.08 0.01 -0.11 -0.05 -0.03 64 6 -0.02 0.00 -0.00 -0.05 -0.00 0.00 -0.05 0.02 -0.00 65 6 0.04 0.04 -0.02 0.07 0.07 -0.03 0.05 0.05 -0.01 66 6 -0.00 -0.03 0.00 0.00 -0.04 0.00 0.02 -0.05 -0.00 67 6 -0.05 -0.08 0.01 -0.09 -0.12 0.01 -0.05 -0.11 -0.03 68 1 -0.06 -0.12 0.01 -0.11 -0.19 0.02 -0.05 -0.17 -0.04 69 1 0.01 -0.03 0.01 0.04 -0.04 0.01 0.06 -0.07 0.02 70 1 0.11 0.10 -0.04 0.18 0.18 -0.06 0.13 0.12 -0.00 71 1 -0.02 0.03 -0.00 -0.05 0.03 0.01 -0.07 0.06 0.02 72 1 -0.11 -0.06 0.01 -0.19 -0.11 0.02 -0.17 -0.05 -0.04 31 32 33 A A A Frequencies -- 380.1272 413.7661 414.6952 Red. masses -- 5.3049 2.9738 2.9865 Frc consts -- 0.4516 0.3000 0.3026 IR Inten -- 0.5464 0.0000 0.2244 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.06 0.16 -0.00 0.00 -0.00 -0.00 0.00 0.00 2 6 -0.09 0.02 0.16 -0.00 0.00 0.00 -0.00 0.00 0.00 3 6 -0.02 0.09 0.16 0.00 -0.00 -0.00 -0.00 0.00 0.00 4 6 0.06 0.06 0.16 0.00 -0.00 0.00 -0.00 0.00 -0.00 5 6 0.09 -0.02 0.16 0.00 -0.00 0.00 -0.00 0.00 -0.00 6 6 0.02 -0.09 0.16 -0.00 0.00 -0.00 -0.00 0.00 -0.00 7 6 0.02 -0.07 -0.03 0.00 0.00 -0.00 -0.00 0.00 0.00 8 6 -0.03 0.03 -0.07 0.02 -0.08 0.03 0.02 -0.06 0.03 9 6 -0.04 0.03 -0.01 -0.02 0.08 -0.03 -0.01 0.06 -0.03 10 6 0.02 -0.07 0.05 0.00 0.00 0.00 0.00 -0.00 -0.00 11 6 0.02 0.04 -0.01 0.02 -0.08 0.03 0.02 -0.06 0.02 12 6 0.01 0.04 -0.07 -0.02 0.08 -0.03 -0.02 0.06 -0.02 13 1 0.03 0.09 -0.11 -0.05 0.17 -0.07 -0.04 0.14 -0.05 14 1 0.04 0.09 -0.01 0.04 -0.16 0.07 0.03 -0.13 0.05 15 1 0.04 -0.15 0.12 0.00 0.00 0.00 0.00 -0.00 -0.00 16 1 -0.08 0.06 -0.01 -0.04 0.16 -0.07 -0.03 0.13 -0.06 17 1 -0.07 0.06 -0.11 0.04 -0.17 0.07 0.04 -0.13 0.06 18 6 0.07 -0.02 -0.03 0.00 0.00 0.00 -0.00 0.00 0.00 19 6 -0.04 -0.01 -0.07 0.08 -0.02 0.03 -0.05 0.01 -0.02 20 6 -0.04 -0.02 -0.01 -0.08 0.02 -0.03 0.04 -0.01 0.02 21 6 0.07 -0.02 0.05 0.00 0.00 -0.00 0.00 -0.00 -0.00 22 6 -0.03 0.04 -0.01 0.08 -0.02 0.03 -0.05 0.01 -0.02 23 6 -0.03 0.03 -0.07 -0.08 0.02 -0.03 0.04 -0.01 0.02 24 1 -0.06 0.08 -0.11 -0.17 0.04 -0.07 0.09 -0.03 0.04 25 1 -0.06 0.08 -0.01 0.16 -0.04 0.07 -0.10 0.02 -0.04 26 1 0.15 -0.04 0.12 0.00 0.00 -0.00 0.00 -0.00 -0.00 27 1 -0.09 -0.04 -0.01 -0.16 0.04 -0.07 0.09 -0.02 0.04 28 1 -0.09 -0.03 -0.11 0.17 -0.05 0.07 -0.10 0.03 -0.04 29 6 0.05 0.05 -0.03 -0.00 0.00 0.00 0.00 -0.00 0.00 30 6 -0.04 -0.01 -0.07 -0.06 -0.06 -0.03 0.08 0.08 0.05 31 6 -0.05 -0.01 -0.01 0.06 0.06 0.03 -0.08 -0.08 -0.05 32 6 0.05 0.05 0.05 -0.00 0.00 -0.00 0.00 -0.00 -0.00 33 6 -0.01 -0.05 -0.01 -0.06 -0.06 -0.03 0.08 0.08 0.05 34 6 -0.01 -0.04 -0.07 0.06 0.06 0.03 -0.08 -0.08 -0.05 35 1 -0.02 -0.10 -0.11 0.13 0.12 0.07 -0.18 -0.18 -0.10 36 1 -0.01 -0.10 -0.01 -0.12 -0.12 -0.07 0.17 0.17 0.10 37 1 0.11 0.11 0.12 -0.00 0.00 -0.00 0.00 -0.00 -0.00 38 1 -0.10 -0.01 -0.01 0.12 0.12 0.07 -0.17 -0.17 -0.10 39 1 -0.10 -0.02 -0.11 -0.13 -0.13 -0.07 0.18 0.17 0.10 40 6 -0.02 0.07 -0.03 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 41 6 0.03 -0.03 -0.07 -0.02 0.08 0.03 0.02 -0.06 -0.03 42 6 0.04 -0.03 -0.01 0.02 -0.08 -0.03 -0.01 0.06 0.03 43 6 -0.02 0.07 0.05 -0.00 -0.00 0.00 0.00 -0.00 0.00 44 6 -0.02 -0.04 -0.01 -0.02 0.08 0.03 0.02 -0.06 -0.02 45 6 -0.01 -0.04 -0.07 0.02 -0.08 -0.03 -0.02 0.06 0.02 46 1 -0.03 -0.09 -0.11 0.05 -0.17 -0.07 -0.04 0.14 0.05 47 1 -0.04 -0.09 -0.01 -0.04 0.16 0.07 0.03 -0.13 -0.05 48 1 -0.04 0.15 0.12 -0.00 -0.00 0.00 0.00 -0.00 0.00 49 1 0.08 -0.06 -0.01 0.04 -0.16 -0.07 -0.03 0.13 0.06 50 1 0.07 -0.06 -0.11 -0.04 0.17 0.07 0.04 -0.13 -0.06 51 6 -0.07 0.02 -0.03 -0.00 -0.00 0.00 -0.00 0.00 -0.00 52 6 0.03 -0.03 -0.07 0.08 -0.02 -0.03 0.04 -0.01 -0.02 53 6 0.03 -0.04 -0.01 -0.08 0.02 0.03 -0.05 0.01 0.02 54 6 -0.07 0.02 0.05 -0.00 -0.00 -0.00 0.00 -0.00 0.00 55 6 0.04 0.02 -0.01 0.08 -0.02 -0.03 0.04 -0.01 -0.02 56 6 0.04 0.01 -0.07 -0.08 0.02 0.03 -0.05 0.01 0.02 57 1 0.09 0.03 -0.11 -0.17 0.05 0.07 -0.10 0.03 0.04 58 1 0.09 0.04 -0.01 0.16 -0.04 -0.07 0.09 -0.02 -0.04 59 1 -0.15 0.04 0.12 -0.00 -0.00 -0.00 0.00 -0.00 0.00 60 1 0.06 -0.08 -0.01 -0.16 0.04 0.07 -0.10 0.02 0.04 61 1 0.06 -0.08 -0.11 0.17 -0.04 -0.07 0.09 -0.03 -0.04 62 6 -0.05 -0.05 -0.03 0.00 -0.00 0.00 0.00 -0.00 -0.00 63 6 0.01 0.04 -0.07 -0.06 -0.06 0.03 -0.08 -0.08 0.05 64 6 0.01 0.05 -0.01 0.06 0.06 -0.03 0.08 0.08 -0.05 65 6 -0.05 -0.05 0.05 0.00 -0.00 -0.00 0.00 -0.00 0.00 66 6 0.05 0.01 -0.01 -0.06 -0.06 0.03 -0.08 -0.08 0.05 67 6 0.04 0.01 -0.07 0.06 0.06 -0.03 0.08 0.08 -0.05 68 1 0.10 0.02 -0.11 0.13 0.13 -0.07 0.18 0.17 -0.10 69 1 0.10 0.01 -0.01 -0.12 -0.12 0.07 -0.17 -0.17 0.10 70 1 -0.11 -0.11 0.12 0.00 -0.00 -0.00 0.00 -0.00 0.00 71 1 0.01 0.10 -0.01 0.12 0.12 -0.07 0.17 0.17 -0.10 72 1 0.02 0.10 -0.11 -0.13 -0.12 0.07 -0.18 -0.18 0.10 34 35 36 A A A Frequencies -- 414.7750 417.3477 417.4786 Red. masses -- 2.9854 3.0065 3.0074 Frc consts -- 0.3026 0.3085 0.3088 IR Inten -- 0.2328 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 2 6 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 5 6 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 7 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 8 6 -0.02 0.09 -0.04 0.02 -0.06 0.03 0.03 -0.10 0.04 9 6 0.02 -0.09 0.04 -0.01 0.06 -0.02 -0.02 0.09 -0.04 10 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 11 6 -0.03 0.09 -0.04 0.02 -0.06 0.02 0.03 -0.09 0.04 12 6 0.02 -0.09 0.04 -0.02 0.06 -0.02 -0.03 0.10 -0.04 13 1 0.05 -0.19 0.08 -0.03 0.12 -0.05 -0.06 0.21 -0.09 14 1 -0.05 0.19 -0.08 0.03 -0.12 0.05 0.05 -0.19 0.08 15 1 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 16 1 0.05 -0.19 0.08 -0.03 0.12 -0.05 -0.05 0.20 -0.08 17 1 -0.05 0.20 -0.08 0.03 -0.13 0.06 0.05 -0.20 0.08 18 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 19 6 -0.10 0.03 -0.04 0.05 -0.01 0.02 -0.10 0.03 -0.04 20 6 0.10 -0.03 0.04 -0.05 0.02 -0.02 0.09 -0.03 0.04 21 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 22 6 -0.10 0.02 -0.04 0.05 -0.01 0.02 -0.10 0.02 -0.04 23 6 0.10 -0.03 0.04 -0.06 0.02 -0.02 0.10 -0.03 0.04 24 1 0.22 -0.06 0.09 -0.13 0.03 -0.05 0.20 -0.05 0.09 25 1 -0.21 0.06 -0.09 0.11 -0.03 0.05 -0.20 0.05 -0.09 26 1 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 27 1 0.21 -0.06 0.09 -0.12 0.03 -0.05 0.20 -0.06 0.08 28 1 -0.21 0.06 -0.09 0.11 -0.03 0.05 -0.21 0.06 -0.09 29 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 30 6 0.01 0.01 0.00 0.08 0.08 0.05 0.00 0.00 -0.00 31 6 -0.01 -0.01 -0.00 -0.08 -0.08 -0.04 0.00 0.00 0.00 32 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 33 6 0.01 0.01 0.00 0.08 0.08 0.04 0.00 0.00 0.00 34 6 -0.01 -0.01 -0.01 -0.08 -0.08 -0.05 0.00 0.00 0.00 35 1 -0.01 -0.01 -0.01 -0.17 -0.17 -0.10 0.01 0.01 0.00 36 1 0.02 0.01 0.01 0.17 0.16 0.09 0.00 0.00 0.00 37 1 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 38 1 -0.01 -0.01 -0.01 -0.17 -0.17 -0.09 0.01 0.01 0.00 39 1 0.02 0.02 0.01 0.17 0.17 0.10 0.00 0.00 0.00 40 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 41 6 -0.02 0.09 0.04 -0.02 0.06 0.03 -0.03 0.10 0.04 42 6 0.02 -0.09 -0.04 0.01 -0.06 -0.02 0.02 -0.09 -0.04 43 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 44 6 -0.03 0.09 0.04 -0.02 0.06 0.02 -0.03 0.09 0.04 45 6 0.02 -0.09 -0.04 0.02 -0.06 -0.02 0.03 -0.10 -0.04 46 1 0.05 -0.19 -0.08 0.03 -0.12 -0.05 0.06 -0.21 -0.09 47 1 -0.05 0.19 0.08 -0.03 0.12 0.05 -0.05 0.19 0.08 48 1 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 49 1 0.05 -0.19 -0.08 0.03 -0.12 -0.05 0.05 -0.20 -0.08 50 1 -0.05 0.20 0.08 -0.03 0.13 0.06 -0.05 0.20 0.08 51 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 52 6 0.10 -0.03 -0.04 0.06 -0.02 -0.02 -0.10 0.03 0.04 53 6 -0.10 0.02 0.04 -0.05 0.01 0.02 0.10 -0.02 -0.04 54 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 55 6 0.10 -0.03 -0.04 0.05 -0.02 -0.02 -0.09 0.03 0.04 56 6 -0.10 0.03 0.04 -0.05 0.01 0.02 0.10 -0.03 -0.04 57 1 -0.21 0.06 0.09 -0.11 0.03 0.05 0.21 -0.06 -0.09 58 1 0.21 -0.06 -0.09 0.12 -0.03 -0.05 -0.20 0.06 0.08 59 1 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 60 1 -0.21 0.06 0.09 -0.11 0.03 0.05 0.20 -0.05 -0.09 61 1 0.22 -0.06 -0.09 0.13 -0.03 -0.05 -0.20 0.05 0.09 62 6 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 63 6 -0.01 -0.01 0.01 0.08 0.08 -0.05 -0.00 -0.00 0.00 64 6 0.01 0.01 -0.00 -0.08 -0.08 0.04 -0.00 -0.00 0.00 65 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 66 6 -0.01 -0.01 0.00 0.08 0.08 -0.04 -0.00 -0.00 0.00 67 6 0.01 0.01 -0.00 -0.08 -0.08 0.05 -0.00 -0.00 -0.00 68 1 0.02 0.02 -0.01 -0.17 -0.17 0.10 -0.00 -0.00 0.00 69 1 -0.01 -0.01 0.01 0.17 0.17 -0.09 -0.01 -0.01 0.00 70 1 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 71 1 0.02 0.01 -0.01 -0.17 -0.16 0.09 -0.00 -0.00 0.00 72 1 -0.01 -0.01 0.01 0.17 0.17 -0.10 -0.01 -0.01 0.00 37 38 39 A A A Frequencies -- 418.7342 438.8849 439.0047 Red. masses -- 3.0188 5.4325 5.4379 Frc consts -- 0.3119 0.6165 0.6175 IR Inten -- 0.0000 0.4758 0.4865 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 -0.08 0.08 -0.00 0.11 0.11 -0.13 2 6 0.00 -0.00 -0.00 -0.11 0.09 0.11 0.10 0.08 -0.06 3 6 0.00 -0.00 -0.00 -0.09 0.11 0.11 0.08 0.10 0.06 4 6 0.00 -0.00 -0.00 -0.08 0.08 0.00 0.11 0.11 0.13 5 6 0.00 -0.00 0.00 -0.11 0.09 -0.11 0.10 0.08 0.06 6 6 0.00 -0.00 0.00 -0.09 0.11 -0.11 0.08 0.10 -0.06 7 6 -0.00 -0.00 0.00 -0.05 0.12 -0.02 0.02 0.08 -0.01 8 6 -0.02 0.08 -0.03 0.04 -0.02 0.03 -0.03 -0.01 0.05 9 6 0.02 -0.08 0.03 0.06 -0.05 0.01 -0.04 -0.03 0.04 10 6 0.00 -0.00 0.00 0.03 0.10 -0.05 -0.10 0.03 -0.03 11 6 -0.02 0.08 -0.03 0.03 -0.04 0.04 -0.05 -0.06 -0.01 12 6 0.02 -0.08 0.03 0.02 -0.02 0.06 -0.04 -0.04 -0.00 13 1 0.05 -0.17 0.07 0.05 -0.10 0.09 -0.08 -0.08 0.05 14 1 -0.04 0.16 -0.07 0.01 -0.14 0.05 -0.02 -0.09 0.02 15 1 0.00 -0.00 0.00 0.01 0.19 -0.10 -0.12 0.08 -0.06 16 1 0.04 -0.16 0.07 0.08 -0.13 0.04 0.02 -0.07 0.03 17 1 -0.04 0.17 -0.07 0.10 -0.07 0.08 -0.05 -0.08 0.05 18 6 0.00 0.00 0.00 -0.12 0.05 -0.02 0.08 0.02 0.01 19 6 0.08 -0.02 0.03 0.02 -0.02 0.06 -0.04 -0.04 0.00 20 6 -0.08 0.02 -0.03 0.04 -0.03 0.04 -0.06 -0.05 0.01 21 6 0.00 0.00 0.00 -0.10 -0.03 -0.05 0.03 -0.10 0.03 22 6 0.08 -0.02 0.03 0.05 -0.06 0.01 -0.03 -0.04 -0.04 23 6 -0.08 0.02 -0.03 0.02 -0.04 0.03 -0.01 -0.03 -0.05 24 1 -0.17 0.04 -0.07 0.07 -0.10 0.08 -0.08 -0.05 -0.05 25 1 0.16 -0.04 0.07 0.13 -0.08 0.04 -0.07 0.02 -0.03 26 1 0.00 0.00 0.00 -0.19 -0.00 -0.10 0.08 -0.12 0.06 27 1 -0.16 0.05 -0.07 0.14 -0.01 0.05 -0.09 -0.02 -0.02 28 1 0.17 -0.05 0.07 0.10 -0.05 0.09 -0.08 -0.08 -0.05 29 6 0.00 -0.00 0.00 -0.03 0.03 0.00 0.10 0.10 0.02 30 6 0.06 0.06 0.03 0.04 -0.02 -0.03 -0.03 -0.01 -0.05 31 6 -0.05 -0.05 -0.03 0.05 -0.03 -0.03 -0.06 -0.03 -0.03 32 6 -0.00 0.00 0.00 0.07 -0.08 0.00 0.07 0.07 0.06 33 6 0.05 0.05 0.03 0.03 -0.05 0.03 -0.03 -0.06 -0.03 34 6 -0.06 -0.06 -0.03 0.02 -0.04 0.03 -0.01 -0.03 -0.05 35 1 -0.12 -0.12 -0.07 0.07 -0.06 0.01 -0.06 -0.11 -0.10 36 1 0.12 0.11 0.07 0.01 -0.02 0.00 -0.09 -0.14 -0.05 37 1 -0.00 0.00 -0.00 0.08 -0.08 0.00 0.15 0.15 0.12 38 1 -0.12 -0.12 -0.07 0.02 -0.01 -0.00 -0.14 -0.08 -0.05 39 1 0.12 0.12 0.07 0.06 -0.07 -0.01 -0.11 -0.06 -0.10 40 6 -0.00 -0.00 -0.00 -0.05 0.12 0.02 0.02 0.08 0.01 41 6 -0.02 0.08 0.03 0.04 -0.02 -0.03 -0.03 -0.01 -0.05 42 6 0.02 -0.08 -0.03 0.06 -0.05 -0.01 -0.04 -0.03 -0.04 43 6 0.00 -0.00 -0.00 0.03 0.10 0.05 -0.10 0.03 0.03 44 6 -0.02 0.08 0.03 0.03 -0.04 -0.04 -0.05 -0.06 0.01 45 6 0.02 -0.08 -0.03 0.02 -0.02 -0.06 -0.04 -0.04 0.00 46 1 0.05 -0.17 -0.07 0.05 -0.10 -0.09 -0.08 -0.08 -0.05 47 1 -0.04 0.16 0.07 0.01 -0.14 -0.05 -0.02 -0.09 -0.02 48 1 0.00 -0.00 -0.00 0.01 0.19 0.10 -0.12 0.08 0.06 49 1 0.04 -0.16 -0.07 0.08 -0.13 -0.04 0.02 -0.07 -0.03 50 1 -0.04 0.17 0.07 0.10 -0.07 -0.08 -0.05 -0.08 -0.05 51 6 0.00 0.00 -0.00 -0.12 0.05 0.02 0.08 0.02 -0.01 52 6 -0.08 0.02 0.03 0.02 -0.04 -0.03 -0.01 -0.03 0.05 53 6 0.08 -0.02 -0.03 0.05 -0.06 -0.01 -0.03 -0.04 0.04 54 6 0.00 0.00 -0.00 -0.10 -0.03 0.05 0.03 -0.10 -0.03 55 6 -0.08 0.02 0.03 0.04 -0.03 -0.04 -0.06 -0.05 -0.01 56 6 0.08 -0.02 -0.03 0.02 -0.02 -0.06 -0.04 -0.04 -0.00 57 1 0.17 -0.05 -0.07 0.10 -0.05 -0.09 -0.08 -0.08 0.05 58 1 -0.16 0.05 0.07 0.14 -0.01 -0.05 -0.09 -0.02 0.02 59 1 0.00 0.00 -0.00 -0.19 -0.00 0.10 0.08 -0.12 -0.06 60 1 0.16 -0.04 -0.07 0.13 -0.08 -0.04 -0.07 0.02 0.03 61 1 -0.17 0.04 0.07 0.07 -0.10 -0.08 -0.08 -0.05 0.05 62 6 0.00 -0.00 -0.00 -0.03 0.03 -0.00 0.10 0.10 -0.02 63 6 -0.06 -0.06 0.03 0.02 -0.04 -0.03 -0.01 -0.03 0.05 64 6 0.05 0.05 -0.03 0.03 -0.05 -0.03 -0.03 -0.06 0.03 65 6 -0.00 0.00 -0.00 0.07 -0.08 -0.00 0.07 0.07 -0.06 66 6 -0.05 -0.05 0.03 0.05 -0.03 0.03 -0.06 -0.03 0.03 67 6 0.06 0.06 -0.03 0.04 -0.02 0.03 -0.03 -0.01 0.05 68 1 0.12 0.12 -0.07 0.06 -0.07 0.01 -0.11 -0.06 0.10 69 1 -0.11 -0.12 0.07 0.02 -0.01 0.00 -0.14 -0.09 0.05 70 1 -0.00 0.00 0.00 0.08 -0.08 -0.00 0.15 0.15 -0.12 71 1 0.12 0.11 -0.07 0.01 -0.02 -0.00 -0.09 -0.14 0.05 72 1 -0.12 -0.12 0.07 0.07 -0.06 -0.01 -0.06 -0.11 0.10 40 41 42 A A A Frequencies -- 466.2324 529.7955 529.9017 Red. masses -- 4.7208 3.6120 3.6135 Frc consts -- 0.6046 0.5973 0.5978 IR Inten -- 0.0654 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.05 0.13 -0.01 0.01 -0.00 -0.01 -0.01 0.04 2 6 0.07 -0.02 0.13 0.01 -0.01 -0.03 0.01 0.01 -0.02 3 6 0.02 -0.07 0.13 -0.01 0.01 0.03 -0.01 -0.01 -0.02 4 6 -0.05 -0.05 0.13 0.01 -0.01 -0.00 0.01 0.01 0.04 5 6 -0.07 0.02 0.13 -0.01 0.01 -0.03 -0.01 -0.01 -0.02 6 6 -0.02 0.07 0.13 0.01 -0.01 0.04 0.01 0.01 -0.02 7 6 -0.02 0.08 -0.09 0.05 -0.16 0.06 -0.02 0.09 -0.03 8 6 -0.00 -0.04 -0.04 -0.00 -0.03 -0.01 0.00 0.01 0.01 9 6 -0.01 -0.05 0.02 -0.03 0.07 -0.03 0.01 -0.04 0.02 10 6 -0.02 0.08 -0.01 0.02 -0.10 0.05 -0.02 0.05 -0.03 11 6 0.03 -0.04 0.02 -0.01 0.07 -0.03 0.00 -0.04 0.02 12 6 0.02 -0.04 -0.04 0.01 -0.02 -0.01 -0.01 0.01 -0.00 13 1 0.08 -0.12 -0.02 -0.02 0.11 -0.07 -0.00 -0.06 0.03 14 1 0.09 -0.11 0.07 -0.04 0.24 -0.10 0.03 -0.14 0.05 15 1 -0.04 0.14 -0.02 0.03 -0.14 0.07 -0.03 0.08 -0.04 16 1 -0.02 -0.14 0.07 -0.08 0.23 -0.10 0.05 -0.13 0.05 17 1 -0.01 -0.14 -0.02 -0.05 0.09 -0.07 0.02 -0.06 0.04 18 6 -0.08 0.02 -0.09 -0.16 0.05 -0.06 -0.10 0.02 -0.03 19 6 0.03 -0.02 -0.04 -0.02 0.01 0.01 -0.01 0.01 -0.00 20 6 0.04 -0.03 0.02 0.07 -0.01 0.03 0.04 -0.00 0.02 21 6 -0.08 0.02 -0.01 -0.10 0.02 -0.05 -0.06 0.02 -0.03 22 6 0.05 0.01 0.02 0.07 -0.03 0.03 0.04 -0.01 0.02 23 6 0.04 0.00 -0.04 -0.03 -0.00 0.00 -0.01 -0.00 0.01 24 1 0.14 0.01 -0.02 0.09 -0.05 0.06 0.07 -0.02 0.04 25 1 0.14 0.02 0.07 0.23 -0.08 0.10 0.13 -0.05 0.06 26 1 -0.14 0.04 -0.02 -0.14 0.03 -0.07 -0.08 0.03 -0.04 27 1 0.11 -0.09 0.07 0.23 -0.04 0.09 0.14 -0.03 0.06 28 1 0.12 -0.08 -0.02 0.11 -0.02 0.07 0.06 0.00 0.04 29 6 -0.06 -0.06 -0.09 0.00 -0.01 -0.00 0.14 0.14 0.07 30 6 0.02 0.04 -0.04 0.00 0.00 0.01 0.01 0.03 -0.01 31 6 0.02 0.05 0.02 -0.00 0.00 0.00 -0.07 -0.05 -0.04 32 6 -0.06 -0.06 -0.01 -0.01 0.00 -0.00 0.08 0.08 0.05 33 6 0.05 0.02 0.02 0.00 0.00 -0.00 -0.05 -0.07 -0.04 34 6 0.04 0.02 -0.04 -0.00 -0.00 -0.01 0.03 0.01 -0.01 35 1 0.13 0.06 -0.02 -0.01 0.00 -0.00 -0.07 -0.10 -0.08 36 1 0.13 0.05 0.07 0.01 0.00 0.00 -0.18 -0.21 -0.11 37 1 -0.10 -0.10 -0.02 -0.01 0.00 -0.00 0.11 0.11 0.08 38 1 0.05 0.13 0.07 0.00 -0.00 0.00 -0.21 -0.18 -0.11 39 1 0.06 0.13 -0.02 0.00 0.01 0.00 -0.10 -0.07 -0.08 40 6 0.02 -0.08 -0.09 -0.05 0.16 0.06 0.02 -0.09 -0.03 41 6 0.00 0.04 -0.04 0.00 0.03 -0.01 -0.00 -0.01 0.01 42 6 0.01 0.05 0.02 0.03 -0.07 -0.03 -0.01 0.04 0.02 43 6 0.02 -0.08 -0.01 -0.02 0.10 0.05 0.02 -0.05 -0.03 44 6 -0.03 0.04 0.02 0.01 -0.07 -0.03 -0.00 0.04 0.02 45 6 -0.02 0.04 -0.04 -0.01 0.02 -0.01 0.01 -0.01 -0.00 46 1 -0.08 0.12 -0.02 0.02 -0.11 -0.07 0.00 0.06 0.03 47 1 -0.09 0.11 0.07 0.04 -0.24 -0.10 -0.03 0.14 0.05 48 1 0.04 -0.14 -0.02 -0.03 0.14 0.07 0.03 -0.08 -0.04 49 1 0.02 0.14 0.07 0.08 -0.23 -0.10 -0.05 0.13 0.05 50 1 0.01 0.14 -0.02 0.05 -0.09 -0.07 -0.02 0.06 0.04 51 6 0.08 -0.02 -0.09 0.16 -0.05 -0.06 0.10 -0.02 -0.03 52 6 -0.04 -0.00 -0.04 0.03 0.00 0.00 0.01 0.00 0.01 53 6 -0.05 -0.01 0.02 -0.07 0.03 0.03 -0.04 0.01 0.02 54 6 0.08 -0.02 -0.01 0.10 -0.02 -0.05 0.06 -0.02 -0.03 55 6 -0.04 0.03 0.02 -0.07 0.01 0.03 -0.04 0.00 0.02 56 6 -0.03 0.02 -0.04 0.02 -0.01 0.01 0.01 -0.01 -0.00 57 1 -0.12 0.08 -0.02 -0.11 0.02 0.07 -0.06 -0.00 0.04 58 1 -0.11 0.09 0.07 -0.23 0.04 0.09 -0.14 0.03 0.06 59 1 0.14 -0.04 -0.02 0.14 -0.03 -0.07 0.08 -0.03 -0.04 60 1 -0.14 -0.02 0.07 -0.23 0.08 0.10 -0.13 0.05 0.06 61 1 -0.14 -0.01 -0.02 -0.09 0.05 0.06 -0.07 0.02 0.04 62 6 0.06 0.06 -0.09 -0.00 0.01 -0.00 -0.14 -0.14 0.07 63 6 -0.04 -0.02 -0.04 0.00 0.00 -0.01 -0.03 -0.01 -0.01 64 6 -0.05 -0.02 0.02 -0.00 -0.00 -0.00 0.05 0.07 -0.04 65 6 0.06 0.06 -0.01 0.01 -0.00 -0.00 -0.08 -0.08 0.05 66 6 -0.02 -0.05 0.02 0.00 -0.00 0.00 0.07 0.05 -0.04 67 6 -0.02 -0.04 -0.04 -0.00 -0.00 0.01 -0.01 -0.03 -0.01 68 1 -0.06 -0.13 -0.02 -0.00 -0.01 0.00 0.10 0.07 -0.08 69 1 -0.05 -0.13 0.07 -0.00 0.00 0.00 0.21 0.18 -0.11 70 1 0.10 0.10 -0.02 0.01 -0.00 -0.00 -0.11 -0.11 0.08 71 1 -0.13 -0.05 0.07 -0.01 -0.00 0.00 0.18 0.21 -0.11 72 1 -0.13 -0.06 -0.02 0.01 -0.00 -0.00 0.07 0.10 -0.08 43 44 45 A A A Frequencies -- 535.2342 538.7733 538.8722 Red. masses -- 3.5675 7.3651 7.3676 Frc consts -- 0.6021 1.2596 1.2605 IR Inten -- 0.0002 0.1684 0.1711 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.01 0.06 0.05 0.34 0.05 -0.07 -0.05 2 6 0.01 -0.00 -0.01 0.06 0.05 0.22 0.05 -0.07 0.27 3 6 -0.00 0.01 0.01 0.07 0.05 -0.13 0.05 -0.06 0.32 4 6 -0.01 -0.01 -0.01 0.06 0.05 -0.34 0.05 -0.07 0.05 5 6 0.01 -0.00 0.01 0.06 0.05 -0.22 0.05 -0.07 -0.27 6 6 -0.00 0.01 -0.01 0.07 0.05 0.13 0.05 -0.06 -0.32 7 6 -0.03 0.13 -0.05 0.05 0.02 -0.04 0.02 -0.01 0.10 8 6 0.00 0.02 -0.00 -0.01 -0.00 -0.01 -0.00 0.04 0.11 9 6 0.02 -0.05 0.03 -0.03 -0.01 0.04 0.01 0.03 -0.01 10 6 -0.02 0.08 -0.03 -0.07 0.00 0.01 -0.01 -0.05 -0.03 11 6 0.01 -0.06 0.03 -0.01 -0.02 -0.02 -0.04 0.00 -0.03 12 6 -0.01 0.02 -0.00 0.00 -0.03 -0.07 -0.02 0.02 0.09 13 1 0.01 -0.09 0.04 -0.01 -0.06 -0.04 -0.12 0.08 0.11 14 1 0.04 -0.19 0.08 0.06 -0.01 0.03 -0.11 0.04 -0.09 15 1 -0.03 0.11 -0.05 -0.07 0.00 0.02 -0.01 -0.06 -0.05 16 1 0.06 -0.19 0.08 -0.02 -0.03 0.04 0.09 0.09 -0.08 17 1 0.03 -0.08 0.04 -0.07 -0.05 -0.04 0.02 0.13 0.11 18 6 0.13 -0.04 0.05 0.02 0.04 0.06 0.00 -0.04 0.08 19 6 0.02 -0.01 0.00 -0.03 0.01 0.09 -0.01 0.02 0.07 20 6 -0.06 0.01 -0.03 -0.02 0.01 0.01 0.00 0.04 -0.04 21 6 0.08 -0.02 0.03 0.02 -0.06 -0.02 0.05 0.03 -0.02 22 6 -0.05 0.02 -0.03 -0.01 -0.03 -0.04 -0.02 -0.00 0.00 23 6 0.02 0.00 0.00 -0.01 -0.01 0.05 -0.04 0.01 0.10 24 1 -0.08 0.03 -0.04 -0.09 -0.08 0.07 -0.11 -0.00 0.09 25 1 -0.19 0.06 -0.08 -0.06 -0.04 -0.06 -0.08 -0.08 -0.06 26 1 0.11 -0.03 0.05 0.02 -0.06 -0.03 0.05 0.03 -0.04 27 1 -0.19 0.04 -0.08 -0.02 0.09 -0.05 -0.03 0.09 -0.07 28 1 -0.09 0.02 -0.04 -0.08 0.03 0.07 -0.06 0.12 0.09 29 6 -0.10 -0.09 -0.05 0.02 0.01 0.10 0.04 -0.04 -0.02 30 6 -0.01 -0.02 -0.00 -0.02 -0.03 0.11 -0.02 0.00 0.01 31 6 0.04 0.04 0.03 0.01 -0.03 -0.02 -0.02 0.01 0.03 32 6 -0.06 -0.06 -0.03 0.03 0.04 -0.03 -0.05 0.04 0.00 33 6 0.04 0.04 0.03 -0.04 0.01 -0.03 -0.00 0.02 -0.03 34 6 -0.02 -0.01 -0.00 -0.03 -0.02 0.10 0.01 0.02 -0.05 35 1 0.06 0.07 0.04 -0.15 -0.02 0.12 -0.01 0.05 -0.02 36 1 0.14 0.15 0.08 -0.12 0.02 -0.09 0.03 -0.02 0.01 37 1 -0.08 -0.08 -0.05 0.03 0.05 -0.05 -0.05 0.04 0.01 38 1 0.15 0.13 0.08 0.03 -0.13 -0.09 0.01 0.01 0.02 39 1 0.07 0.06 0.04 -0.04 -0.14 0.12 -0.05 0.05 -0.02 40 6 -0.03 0.13 0.05 0.05 0.02 0.04 0.02 -0.01 -0.10 41 6 0.00 0.02 0.00 -0.01 -0.00 0.01 -0.00 0.04 -0.11 42 6 0.02 -0.05 -0.03 -0.03 -0.01 -0.04 0.01 0.03 0.01 43 6 -0.02 0.08 0.03 -0.07 0.00 -0.01 -0.01 -0.05 0.03 44 6 0.01 -0.06 -0.03 -0.01 -0.02 0.02 -0.04 0.00 0.03 45 6 -0.01 0.02 0.00 0.00 -0.03 0.07 -0.02 0.02 -0.09 46 1 0.01 -0.09 -0.04 -0.01 -0.06 0.04 -0.12 0.08 -0.11 47 1 0.04 -0.19 -0.08 0.06 -0.01 -0.03 -0.11 0.04 0.09 48 1 -0.03 0.11 0.05 -0.07 0.00 -0.02 -0.01 -0.06 0.05 49 1 0.06 -0.19 -0.08 -0.02 -0.03 -0.04 0.09 0.09 0.08 50 1 0.03 -0.08 -0.04 -0.07 -0.05 0.04 0.02 0.13 -0.11 51 6 0.13 -0.04 -0.05 0.02 0.04 -0.06 0.00 -0.04 -0.08 52 6 0.02 0.00 -0.00 -0.01 -0.01 -0.05 -0.04 0.01 -0.10 53 6 -0.05 0.02 0.03 -0.01 -0.03 0.04 -0.02 -0.00 -0.00 54 6 0.08 -0.02 -0.03 0.02 -0.06 0.02 0.05 0.03 0.02 55 6 -0.06 0.01 0.03 -0.02 0.01 -0.01 0.00 0.04 0.04 56 6 0.02 -0.01 -0.00 -0.03 0.01 -0.09 -0.01 0.02 -0.07 57 1 -0.09 0.02 0.04 -0.08 0.03 -0.07 -0.06 0.12 -0.09 58 1 -0.19 0.04 0.08 -0.02 0.09 0.05 -0.03 0.09 0.07 59 1 0.11 -0.03 -0.05 0.02 -0.06 0.03 0.05 0.03 0.04 60 1 -0.19 0.06 0.08 -0.06 -0.04 0.06 -0.08 -0.08 0.06 61 1 -0.08 0.03 0.04 -0.09 -0.08 -0.07 -0.11 -0.00 -0.09 62 6 -0.10 -0.09 0.05 0.02 0.01 -0.10 0.04 -0.04 0.02 63 6 -0.02 -0.01 0.00 -0.03 -0.02 -0.10 0.01 0.02 0.05 64 6 0.04 0.04 -0.03 -0.04 0.01 0.03 -0.00 0.02 0.03 65 6 -0.06 -0.06 0.03 0.03 0.04 0.03 -0.05 0.04 -0.00 66 6 0.04 0.04 -0.03 0.01 -0.03 0.02 -0.02 0.01 -0.03 67 6 -0.01 -0.02 0.00 -0.02 -0.03 -0.11 -0.02 0.00 -0.01 68 1 0.07 0.06 -0.04 -0.04 -0.14 -0.12 -0.05 0.05 0.02 69 1 0.15 0.13 -0.08 0.03 -0.13 0.09 0.01 0.01 -0.02 70 1 -0.08 -0.08 0.05 0.03 0.05 0.05 -0.05 0.04 -0.01 71 1 0.14 0.15 -0.08 -0.12 0.02 0.09 0.03 -0.02 -0.01 72 1 0.06 0.07 -0.04 -0.15 -0.02 -0.12 -0.01 0.05 0.02 46 47 48 A A A Frequencies -- 567.9866 568.0795 628.8934 Red. masses -- 4.3077 4.3056 6.9203 Frc consts -- 0.8188 0.8187 1.6126 IR Inten -- 29.1353 29.1089 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.06 0.04 0.08 -0.08 0.00 -0.02 -0.06 -0.05 2 6 -0.07 -0.08 0.02 0.05 -0.08 -0.04 0.02 -0.10 0.03 3 6 -0.09 -0.07 -0.02 0.07 -0.06 -0.04 0.12 0.01 0.01 4 6 -0.06 -0.06 -0.04 0.08 -0.08 -0.00 0.02 0.06 -0.05 5 6 -0.07 -0.08 -0.02 0.05 -0.08 0.04 -0.02 0.10 0.03 6 6 -0.09 -0.07 0.02 0.07 -0.06 0.04 -0.12 -0.01 0.01 7 6 -0.09 0.05 -0.03 0.01 0.13 -0.05 -0.12 -0.04 -0.02 8 6 0.01 0.01 -0.05 -0.01 0.04 0.01 0.02 -0.04 -0.10 9 6 0.03 -0.04 -0.02 0.01 -0.05 0.05 0.04 -0.01 -0.05 10 6 0.07 0.07 -0.02 -0.07 0.08 -0.04 0.12 0.04 0.02 11 6 0.02 -0.01 0.05 0.00 -0.07 0.01 -0.03 0.03 0.10 12 6 -0.01 0.03 0.04 -0.01 0.02 -0.03 -0.05 0.01 0.05 13 1 0.08 -0.04 0.04 -0.01 -0.10 0.04 0.07 0.01 -0.01 14 1 -0.00 -0.13 0.06 0.07 -0.23 0.09 -0.11 -0.01 0.06 15 1 0.07 0.07 -0.02 -0.07 0.08 -0.04 0.12 0.02 -0.03 16 1 0.00 -0.13 0.04 0.08 -0.22 0.10 -0.08 -0.02 0.02 17 1 0.08 -0.03 0.01 -0.00 -0.10 0.05 0.09 -0.00 -0.06 18 6 0.05 -0.09 0.03 -0.13 -0.01 -0.05 0.04 0.09 -0.05 19 6 0.03 -0.01 -0.03 -0.02 0.01 -0.03 0.02 0.08 -0.01 20 6 -0.02 0.02 -0.05 0.07 -0.00 0.01 -0.02 0.08 0.13 21 6 0.07 0.06 0.02 -0.07 0.07 -0.04 -0.05 -0.08 0.04 22 6 -0.05 0.03 0.02 0.05 -0.01 0.05 -0.02 -0.07 0.01 23 6 0.01 0.01 0.05 -0.04 0.01 0.02 0.03 -0.07 -0.12 24 1 -0.03 0.08 -0.01 0.10 0.01 0.05 0.03 -0.09 -0.11 25 1 -0.15 0.01 -0.05 0.21 -0.08 0.10 0.00 0.05 0.09 26 1 0.07 0.06 0.03 -0.07 0.07 -0.04 -0.00 -0.10 -0.07 27 1 -0.14 0.00 -0.07 0.22 -0.07 0.09 0.00 0.10 0.12 28 1 -0.05 0.07 -0.04 0.10 0.02 0.04 0.02 -0.04 -0.07 29 6 0.10 0.10 0.06 0.06 -0.06 0.00 -0.04 0.01 0.06 30 6 0.02 0.03 0.01 -0.02 -0.01 0.05 -0.09 0.06 0.07 31 6 -0.05 -0.05 -0.03 -0.03 0.00 0.04 -0.04 0.10 -0.12 32 6 0.07 0.07 0.04 -0.06 0.07 0.00 0.05 0.00 -0.06 33 6 -0.05 -0.05 -0.03 -0.00 0.03 -0.04 0.09 -0.06 -0.08 34 6 0.03 0.02 0.01 0.01 0.02 -0.05 0.04 -0.09 0.11 35 1 -0.07 -0.08 -0.05 -0.06 0.05 -0.02 -0.00 -0.08 0.13 36 1 -0.19 -0.19 -0.11 0.03 -0.03 -0.01 0.02 0.01 -0.14 37 1 0.07 0.07 0.05 -0.06 0.07 0.00 -0.00 -0.05 0.10 38 1 -0.20 -0.18 -0.11 0.02 -0.03 0.01 -0.02 0.06 -0.15 39 1 -0.08 -0.08 -0.05 -0.05 0.06 0.01 -0.05 -0.03 0.12 40 6 -0.09 0.05 0.03 0.01 0.13 0.05 0.12 0.04 -0.02 41 6 0.01 0.01 0.05 -0.01 0.04 -0.01 -0.02 0.04 -0.10 42 6 0.03 -0.04 0.02 0.01 -0.05 -0.05 -0.04 0.01 -0.05 43 6 0.07 0.07 0.02 -0.07 0.08 0.04 -0.12 -0.04 0.02 44 6 0.02 -0.01 -0.05 0.00 -0.07 -0.01 0.03 -0.03 0.10 45 6 -0.01 0.03 -0.04 -0.01 0.02 0.03 0.05 -0.01 0.05 46 1 0.08 -0.04 -0.04 -0.01 -0.10 -0.04 -0.07 -0.01 -0.01 47 1 -0.00 -0.13 -0.06 0.07 -0.23 -0.09 0.11 0.01 0.06 48 1 0.07 0.07 0.02 -0.07 0.08 0.04 -0.12 -0.02 -0.03 49 1 0.00 -0.13 -0.04 0.08 -0.22 -0.10 0.08 0.02 0.02 50 1 0.08 -0.03 -0.01 -0.00 -0.10 -0.05 -0.09 0.00 -0.06 51 6 0.05 -0.09 -0.03 -0.13 -0.01 0.05 -0.04 -0.09 -0.05 52 6 0.01 0.01 -0.05 -0.04 0.01 -0.02 -0.03 0.07 -0.12 53 6 -0.05 0.03 -0.02 0.05 -0.01 -0.05 0.02 0.07 0.01 54 6 0.07 0.06 -0.02 -0.07 0.07 0.04 0.05 0.08 0.04 55 6 -0.02 0.02 0.05 0.07 -0.00 -0.01 0.02 -0.08 0.13 56 6 0.03 -0.01 0.03 -0.02 0.01 0.03 -0.02 -0.08 -0.01 57 1 -0.05 0.07 0.04 0.10 0.02 -0.04 -0.02 0.04 -0.07 58 1 -0.14 0.00 0.07 0.22 -0.07 -0.09 -0.00 -0.10 0.12 59 1 0.07 0.06 -0.03 -0.07 0.07 0.04 0.00 0.10 -0.07 60 1 -0.15 0.01 0.05 0.21 -0.08 -0.10 -0.00 -0.05 0.09 61 1 -0.03 0.08 0.01 0.10 0.01 -0.05 -0.03 0.09 -0.11 62 6 0.10 0.10 -0.06 0.06 -0.06 -0.00 0.04 -0.01 0.06 63 6 0.03 0.02 -0.01 0.01 0.02 0.05 -0.04 0.09 0.11 64 6 -0.05 -0.05 0.03 -0.00 0.03 0.04 -0.09 0.06 -0.08 65 6 0.07 0.07 -0.04 -0.06 0.07 -0.00 -0.05 -0.00 -0.06 66 6 -0.05 -0.05 0.03 -0.03 0.00 -0.04 0.04 -0.10 -0.12 67 6 0.02 0.03 -0.01 -0.02 -0.01 -0.05 0.09 -0.06 0.07 68 1 -0.08 -0.08 0.05 -0.05 0.06 -0.01 0.05 0.03 0.12 69 1 -0.20 -0.18 0.11 0.02 -0.03 -0.01 0.02 -0.06 -0.15 70 1 0.07 0.07 -0.05 -0.06 0.07 -0.00 0.00 0.05 0.10 71 1 -0.19 -0.19 0.11 0.03 -0.03 0.01 -0.02 -0.01 -0.14 72 1 -0.07 -0.08 0.05 -0.06 0.05 0.02 0.00 0.08 0.13 49 50 51 A A A Frequencies -- 628.9039 631.7274 632.1372 Red. masses -- 6.9142 6.4251 7.0203 Frc consts -- 1.6112 1.5107 1.6528 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.08 0.01 0.00 0.00 0.02 0.10 -0.10 -0.00 2 6 0.06 0.07 0.04 -0.00 0.00 -0.02 0.07 0.05 -0.05 3 6 0.02 0.06 -0.05 0.00 -0.00 0.02 0.05 0.07 0.05 4 6 -0.10 0.08 0.01 0.00 0.00 -0.02 -0.10 0.10 -0.00 5 6 -0.06 -0.07 0.04 -0.00 0.00 0.02 -0.07 -0.05 -0.05 6 6 -0.02 -0.06 -0.05 0.00 -0.00 -0.02 -0.05 -0.07 0.05 7 6 -0.04 0.01 0.06 -0.01 0.02 0.06 -0.06 -0.04 -0.05 8 6 -0.10 -0.01 0.07 -0.10 0.01 0.08 0.08 -0.03 -0.12 9 6 -0.09 -0.06 -0.12 -0.09 -0.06 -0.09 0.08 0.04 0.03 10 6 0.04 -0.02 -0.06 0.00 -0.02 -0.06 0.06 0.03 0.05 11 6 0.11 0.00 -0.08 0.11 -0.01 -0.09 -0.09 0.03 0.12 12 6 0.08 0.06 0.11 0.08 0.06 0.08 -0.08 -0.04 -0.03 13 1 0.04 0.07 0.13 0.02 0.06 0.11 0.03 -0.04 -0.09 14 1 0.01 -0.02 -0.14 0.05 -0.05 -0.12 -0.09 0.03 0.12 15 1 0.03 0.04 0.10 -0.01 0.04 0.10 0.08 -0.03 -0.08 16 1 -0.05 -0.04 -0.15 -0.02 -0.07 -0.12 -0.04 0.04 0.09 17 1 -0.02 0.05 0.12 -0.05 0.04 0.11 0.08 -0.04 -0.12 18 6 -0.01 -0.09 -0.05 0.02 -0.01 -0.06 -0.04 -0.07 0.05 19 6 0.06 0.05 -0.12 0.06 0.08 -0.08 -0.04 -0.08 0.03 20 6 0.02 0.08 0.02 -0.01 0.11 0.09 0.03 -0.09 -0.12 21 6 -0.00 0.09 0.04 -0.02 0.00 0.06 0.03 0.07 -0.05 22 6 -0.06 -0.06 0.13 -0.07 -0.09 0.09 0.04 0.08 -0.03 23 6 -0.02 -0.08 -0.01 0.01 -0.10 -0.08 -0.03 0.08 0.12 24 1 0.04 0.02 -0.07 0.04 -0.05 -0.11 -0.04 0.09 0.11 25 1 -0.05 -0.08 0.12 -0.07 -0.02 0.12 0.03 -0.05 -0.09 26 1 0.05 0.08 -0.08 0.04 -0.01 -0.10 -0.02 0.08 0.08 27 1 -0.03 -0.04 0.09 -0.05 0.05 0.12 0.03 -0.09 -0.11 28 1 0.07 0.07 -0.11 0.06 0.02 -0.11 -0.04 0.04 0.08 29 6 -0.09 0.09 -0.02 -0.02 -0.02 0.05 -0.10 0.10 0.00 30 6 0.04 0.02 -0.10 -0.09 0.04 0.08 0.01 0.04 -0.09 31 6 0.04 -0.01 -0.05 -0.04 0.10 -0.09 0.03 0.02 -0.09 32 6 0.08 -0.10 0.01 0.01 0.01 -0.06 0.10 -0.10 -0.00 33 6 -0.04 -0.01 0.10 0.10 -0.04 -0.09 -0.02 -0.03 0.08 34 6 -0.04 0.01 0.05 0.04 -0.09 0.08 -0.04 -0.02 0.09 35 1 0.05 -0.05 -0.01 -0.01 -0.06 0.11 0.06 -0.08 0.03 36 1 -0.08 0.06 0.06 0.07 0.02 -0.12 -0.09 0.07 0.02 37 1 0.09 -0.08 -0.03 -0.03 -0.03 0.10 0.10 -0.10 0.00 38 1 -0.06 0.06 0.02 0.02 0.07 -0.12 -0.07 0.09 -0.03 39 1 0.08 -0.05 -0.06 -0.06 -0.01 0.11 0.07 -0.06 -0.03 40 6 0.04 -0.01 0.06 -0.01 0.02 -0.06 0.06 0.04 -0.05 41 6 0.10 0.01 0.07 -0.10 0.01 -0.08 -0.08 0.03 -0.12 42 6 0.09 0.06 -0.12 -0.09 -0.06 0.09 -0.08 -0.04 0.03 43 6 -0.04 0.02 -0.06 0.00 -0.02 0.06 -0.06 -0.03 0.05 44 6 -0.11 -0.00 -0.08 0.11 -0.01 0.09 0.09 -0.03 0.12 45 6 -0.08 -0.06 0.11 0.08 0.06 -0.08 0.08 0.04 -0.03 46 1 -0.04 -0.07 0.13 0.02 0.06 -0.11 -0.03 0.04 -0.09 47 1 -0.01 0.02 -0.14 0.05 -0.05 0.12 0.09 -0.03 0.12 48 1 -0.03 -0.04 0.10 -0.01 0.04 -0.10 -0.08 0.03 -0.08 49 1 0.05 0.04 -0.15 -0.02 -0.07 0.12 0.04 -0.04 0.09 50 1 0.02 -0.05 0.12 -0.05 0.04 -0.11 -0.08 0.04 -0.12 51 6 0.01 0.09 -0.05 0.02 -0.01 0.06 0.04 0.07 0.05 52 6 0.02 0.08 -0.01 0.01 -0.10 0.08 0.03 -0.08 0.12 53 6 0.06 0.06 0.13 -0.07 -0.09 -0.09 -0.04 -0.08 -0.03 54 6 0.00 -0.09 0.04 -0.02 0.00 -0.06 -0.03 -0.07 -0.05 55 6 -0.02 -0.08 0.02 -0.01 0.11 -0.09 -0.03 0.09 -0.12 56 6 -0.06 -0.05 -0.12 0.06 0.08 0.08 0.04 0.08 0.03 57 1 -0.07 -0.07 -0.11 0.06 0.02 0.11 0.04 -0.04 0.08 58 1 0.03 0.04 0.09 -0.05 0.05 -0.12 -0.03 0.09 -0.11 59 1 -0.05 -0.08 -0.08 0.04 -0.01 0.10 0.02 -0.08 0.08 60 1 0.05 0.08 0.12 -0.07 -0.02 -0.12 -0.03 0.05 -0.09 61 1 -0.04 -0.02 -0.07 0.04 -0.05 0.11 0.04 -0.09 0.11 62 6 0.09 -0.09 -0.02 -0.02 -0.02 -0.05 0.10 -0.10 0.00 63 6 0.04 -0.01 0.05 0.04 -0.09 -0.08 0.04 0.02 0.09 64 6 0.04 0.01 0.10 0.10 -0.04 0.09 0.02 0.03 0.08 65 6 -0.08 0.10 0.01 0.01 0.01 0.06 -0.10 0.10 -0.00 66 6 -0.04 0.01 -0.05 -0.04 0.10 0.09 -0.03 -0.02 -0.09 67 6 -0.04 -0.02 -0.10 -0.09 0.04 -0.08 -0.01 -0.04 -0.09 68 1 -0.08 0.05 -0.06 -0.06 -0.01 -0.11 -0.07 0.06 -0.03 69 1 0.06 -0.06 0.02 0.02 0.07 0.12 0.07 -0.09 -0.03 70 1 -0.09 0.08 -0.03 -0.03 -0.03 -0.10 -0.10 0.10 0.00 71 1 0.08 -0.06 0.06 0.07 0.02 0.12 0.09 -0.07 0.02 72 1 -0.05 0.05 -0.01 -0.01 -0.06 -0.11 -0.06 0.08 0.03 52 53 54 A A A Frequencies -- 632.1647 636.0729 637.1587 Red. masses -- 7.0148 6.3404 6.4693 Frc consts -- 1.6517 1.5114 1.5474 IR Inten -- 0.0000 0.0012 0.0561 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.05 -0.06 0.01 0.01 -0.03 -0.01 0.01 0.00 2 6 -0.00 0.12 0.03 0.02 -0.00 -0.03 -0.00 0.01 -0.06 3 6 -0.12 -0.00 0.03 0.00 -0.02 -0.03 -0.00 0.00 -0.06 4 6 -0.04 -0.05 -0.06 -0.01 -0.01 -0.03 -0.01 0.01 -0.00 5 6 0.00 -0.12 0.03 -0.02 0.00 -0.03 -0.00 0.01 0.06 6 6 0.12 0.00 0.03 -0.00 0.02 -0.03 -0.00 0.00 0.06 7 6 0.13 0.02 -0.03 0.01 -0.02 -0.05 -0.01 0.02 0.06 8 6 0.05 0.02 0.04 0.10 -0.01 -0.07 -0.13 0.01 0.08 9 6 0.03 0.06 0.12 0.09 0.07 0.09 -0.12 -0.08 -0.12 10 6 -0.12 -0.02 0.03 -0.00 0.01 0.06 0.01 -0.02 -0.07 11 6 -0.05 -0.02 -0.03 -0.11 0.02 0.09 0.14 -0.01 -0.11 12 6 -0.02 -0.06 -0.12 -0.08 -0.06 -0.07 0.11 0.07 0.09 13 1 -0.08 -0.06 -0.08 -0.03 -0.04 -0.11 0.05 0.06 0.13 14 1 0.08 0.04 0.04 -0.07 0.07 0.11 0.08 -0.07 -0.14 15 1 -0.11 -0.06 -0.04 0.01 -0.04 -0.11 -0.01 0.05 0.15 16 1 0.10 0.06 0.08 0.02 0.10 0.11 -0.05 -0.11 -0.14 17 1 -0.06 -0.04 -0.03 0.05 -0.02 -0.11 -0.06 0.02 0.13 18 6 -0.02 -0.12 -0.03 0.02 -0.01 -0.05 -0.02 0.01 0.06 19 6 0.06 0.02 -0.12 0.06 0.08 -0.07 -0.07 -0.10 0.09 20 6 0.02 0.05 -0.03 -0.02 0.11 0.09 0.01 -0.14 -0.11 21 6 0.02 0.12 0.03 -0.01 0.00 0.06 0.01 -0.01 -0.06 22 6 -0.06 -0.03 0.12 -0.07 -0.09 0.09 0.08 0.11 -0.11 23 6 -0.02 -0.06 0.03 0.01 -0.10 -0.07 -0.01 0.13 0.08 24 1 0.04 0.06 -0.04 0.02 -0.05 -0.11 -0.02 0.06 0.12 25 1 -0.07 -0.10 0.08 -0.10 -0.02 0.11 0.10 0.04 -0.14 26 1 0.06 0.11 -0.05 0.04 -0.01 -0.11 -0.05 0.01 0.14 27 1 -0.04 -0.07 0.04 -0.07 0.07 0.11 0.07 -0.08 -0.13 28 1 0.07 0.08 -0.09 0.04 0.03 -0.11 -0.05 -0.05 0.12 29 6 -0.01 -0.02 0.06 0.02 0.02 -0.05 -0.01 0.01 -0.00 30 6 -0.09 0.04 0.09 0.10 -0.04 -0.07 0.00 0.00 -0.01 31 6 -0.04 0.10 -0.08 0.04 -0.11 0.09 0.00 -0.00 -0.00 32 6 0.01 0.01 -0.06 -0.01 -0.01 0.06 0.01 -0.01 0.00 33 6 0.10 -0.04 -0.09 -0.11 0.04 0.09 -0.01 -0.00 0.01 34 6 0.04 -0.09 0.08 -0.04 0.10 -0.07 -0.00 0.00 0.01 35 1 -0.03 -0.06 0.12 -0.00 0.05 -0.11 0.00 -0.01 -0.00 36 1 0.06 0.02 -0.12 -0.09 -0.03 0.11 -0.01 0.00 0.00 37 1 -0.04 -0.03 0.09 0.03 0.03 -0.11 0.01 -0.01 -0.00 38 1 0.02 0.06 -0.12 -0.03 -0.09 0.11 -0.01 0.01 0.00 39 1 -0.07 -0.02 0.12 0.05 -0.00 -0.11 0.01 -0.00 -0.00 40 6 -0.13 -0.02 -0.03 -0.01 0.02 -0.05 -0.01 0.02 -0.06 41 6 -0.05 -0.02 0.04 -0.10 0.01 -0.07 -0.13 0.01 -0.08 42 6 -0.03 -0.06 0.12 -0.09 -0.07 0.09 -0.12 -0.08 0.12 43 6 0.12 0.02 0.03 0.00 -0.01 0.06 0.01 -0.02 0.07 44 6 0.05 0.02 -0.03 0.11 -0.02 0.09 0.14 -0.01 0.11 45 6 0.02 0.06 -0.12 0.08 0.06 -0.07 0.11 0.07 -0.09 46 1 0.08 0.06 -0.08 0.03 0.04 -0.11 0.05 0.06 -0.13 47 1 -0.08 -0.04 0.04 0.07 -0.07 0.11 0.08 -0.07 0.14 48 1 0.11 0.06 -0.04 -0.01 0.04 -0.11 -0.01 0.05 -0.15 49 1 -0.10 -0.06 0.08 -0.02 -0.10 0.11 -0.05 -0.11 0.14 50 1 0.06 0.04 -0.03 -0.05 0.02 -0.11 -0.06 0.02 -0.13 51 6 0.02 0.12 -0.03 -0.02 0.01 -0.05 -0.02 0.01 -0.06 52 6 0.02 0.06 0.03 -0.01 0.10 -0.07 -0.01 0.13 -0.08 53 6 0.06 0.03 0.12 0.07 0.09 0.09 0.08 0.11 0.11 54 6 -0.02 -0.12 0.03 0.01 -0.00 0.06 0.01 -0.01 0.06 55 6 -0.02 -0.05 -0.03 0.02 -0.11 0.09 0.01 -0.14 0.11 56 6 -0.06 -0.02 -0.12 -0.06 -0.08 -0.07 -0.07 -0.10 -0.09 57 1 -0.07 -0.08 -0.09 -0.04 -0.03 -0.11 -0.05 -0.05 -0.12 58 1 0.04 0.08 0.04 0.07 -0.07 0.11 0.07 -0.08 0.13 59 1 -0.06 -0.11 -0.05 -0.04 0.01 -0.11 -0.05 0.01 -0.14 60 1 0.07 0.10 0.08 0.10 0.02 0.11 0.10 0.04 0.14 61 1 -0.04 -0.06 -0.03 -0.02 0.05 -0.11 -0.02 0.06 -0.12 62 6 0.01 0.02 0.06 -0.02 -0.02 -0.05 -0.01 0.01 0.00 63 6 -0.04 0.09 0.08 0.04 -0.10 -0.07 -0.00 0.00 -0.01 64 6 -0.10 0.04 -0.09 0.11 -0.04 0.09 -0.01 -0.00 -0.01 65 6 -0.01 -0.01 -0.06 0.01 0.01 0.06 0.01 -0.01 -0.00 66 6 0.04 -0.10 -0.08 -0.04 0.11 0.09 0.00 -0.00 0.00 67 6 0.09 -0.03 0.09 -0.10 0.04 -0.07 0.00 0.00 0.01 68 1 0.07 0.02 0.12 -0.05 0.00 -0.11 0.01 -0.00 0.00 69 1 -0.02 -0.06 -0.12 0.03 0.09 0.11 -0.01 0.01 -0.00 70 1 0.04 0.03 0.09 -0.03 -0.03 -0.11 0.01 -0.01 0.00 71 1 -0.06 -0.02 -0.12 0.09 0.03 0.11 -0.01 0.00 -0.00 72 1 0.03 0.06 0.12 0.00 -0.05 -0.11 0.00 -0.01 0.00 55 56 57 A A A Frequencies -- 637.1772 677.4187 677.4614 Red. masses -- 6.4694 4.1874 6.6529 Frc consts -- 1.5475 1.1322 1.7990 IR Inten -- 0.0555 4.9713 0.0043 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.07 0.09 0.09 0.02 -0.05 0.04 -0.00 2 6 -0.00 -0.01 -0.04 0.13 -0.03 0.02 0.01 0.06 -0.00 3 6 -0.01 -0.00 0.03 0.03 -0.13 0.02 0.06 0.02 -0.00 4 6 -0.00 -0.00 0.07 -0.09 -0.09 0.02 0.05 -0.04 -0.00 5 6 -0.00 -0.01 0.04 -0.13 0.03 0.02 -0.01 -0.06 -0.00 6 6 -0.01 -0.00 -0.03 -0.03 0.13 0.02 -0.06 -0.02 -0.00 7 6 -0.01 -0.02 -0.03 -0.01 0.01 -0.01 -0.13 -0.03 0.00 8 6 0.07 -0.01 -0.05 0.01 -0.08 0.02 -0.02 -0.04 -0.09 9 6 0.06 0.04 0.06 -0.03 0.05 -0.04 -0.01 -0.04 -0.10 10 6 0.01 0.01 0.04 0.02 -0.08 0.03 0.13 0.04 -0.00 11 6 -0.08 0.01 0.07 0.00 0.06 -0.03 -0.03 0.03 0.10 12 6 -0.06 -0.04 -0.04 0.03 -0.07 0.02 -0.04 0.03 0.09 13 1 -0.02 -0.02 -0.07 0.02 -0.00 -0.01 0.07 0.04 0.04 14 1 -0.06 0.04 0.08 -0.04 0.22 -0.10 -0.15 -0.04 0.03 15 1 0.02 -0.03 -0.08 0.01 -0.02 0.04 0.13 0.03 -0.00 16 1 0.02 0.05 0.07 -0.08 0.20 -0.10 -0.14 -0.06 -0.02 17 1 0.04 -0.02 -0.07 -0.01 -0.01 -0.01 0.08 0.00 -0.04 18 6 -0.02 -0.01 0.04 -0.01 0.00 -0.01 -0.03 -0.13 0.00 19 6 -0.04 -0.06 0.04 0.07 -0.03 0.02 0.03 -0.04 -0.10 20 6 0.01 -0.08 -0.07 -0.06 -0.00 -0.04 0.04 -0.03 -0.10 21 6 0.01 0.01 -0.04 0.08 -0.02 0.03 0.03 0.13 -0.00 22 6 0.05 0.07 -0.06 -0.05 0.03 -0.03 -0.04 -0.01 0.10 23 6 -0.01 0.08 0.06 0.08 -0.01 0.02 -0.05 -0.02 0.09 24 1 -0.02 0.05 0.07 0.01 0.02 -0.01 0.00 0.08 0.04 25 1 0.06 0.02 -0.08 -0.21 0.08 -0.10 -0.04 -0.15 0.03 26 1 -0.03 0.02 0.09 0.02 -0.00 0.04 0.03 0.13 -0.00 27 1 0.04 -0.06 -0.08 -0.22 0.03 -0.10 -0.02 -0.15 -0.02 28 1 -0.02 -0.02 0.07 0.01 -0.02 -0.01 0.04 0.07 -0.04 29 6 -0.02 -0.02 0.07 -0.01 -0.01 -0.01 0.09 -0.09 0.00 30 6 -0.13 0.07 0.10 0.04 0.06 0.02 -0.01 -0.05 0.09 31 6 -0.07 0.15 -0.13 -0.05 -0.03 -0.03 -0.01 -0.04 0.10 32 6 0.01 0.01 -0.08 0.06 0.06 0.03 -0.10 0.10 -0.00 33 6 0.15 -0.07 -0.13 -0.03 -0.05 -0.04 0.04 0.02 -0.10 34 6 0.06 -0.13 0.10 0.06 0.04 0.02 0.05 0.00 -0.09 35 1 0.01 -0.08 0.14 0.02 -0.00 -0.01 -0.04 0.07 -0.04 36 1 0.13 0.02 -0.16 -0.14 -0.17 -0.10 0.12 -0.09 -0.02 37 1 -0.04 -0.04 0.17 0.01 0.01 0.04 -0.10 0.10 -0.00 38 1 0.02 0.13 -0.16 -0.17 -0.14 -0.10 0.10 -0.11 0.03 39 1 -0.08 0.01 0.14 -0.01 0.02 -0.01 -0.07 0.04 0.04 40 6 -0.01 -0.02 0.03 0.01 -0.01 -0.01 0.13 0.03 0.00 41 6 0.07 -0.01 0.05 -0.01 0.08 0.02 0.02 0.04 -0.09 42 6 0.06 0.04 -0.05 0.03 -0.05 -0.04 0.01 0.04 -0.10 43 6 0.01 0.01 -0.04 -0.02 0.08 0.03 -0.13 -0.04 -0.00 44 6 -0.08 0.01 -0.07 -0.00 -0.06 -0.03 0.03 -0.03 0.10 45 6 -0.06 -0.04 0.04 -0.03 0.07 0.02 0.04 -0.03 0.09 46 1 -0.02 -0.02 0.07 -0.02 0.00 -0.01 -0.07 -0.04 0.04 47 1 -0.06 0.04 -0.08 0.04 -0.22 -0.10 0.15 0.04 0.03 48 1 0.02 -0.03 0.08 -0.01 0.02 0.04 -0.13 -0.03 -0.00 49 1 0.02 0.05 -0.07 0.08 -0.20 -0.10 0.14 0.06 -0.02 50 1 0.04 -0.02 0.07 0.01 0.01 -0.01 -0.08 -0.00 -0.04 51 6 -0.02 -0.01 -0.04 0.01 -0.00 -0.01 0.03 0.13 0.00 52 6 -0.01 0.08 -0.06 -0.08 0.01 0.02 0.05 0.02 0.09 53 6 0.05 0.07 0.06 0.05 -0.03 -0.03 0.04 0.01 0.10 54 6 0.01 0.01 0.04 -0.08 0.02 0.03 -0.03 -0.13 -0.00 55 6 0.01 -0.08 0.07 0.06 0.00 -0.04 -0.04 0.03 -0.10 56 6 -0.04 -0.06 -0.04 -0.07 0.03 0.02 -0.03 0.04 -0.10 57 1 -0.02 -0.02 -0.07 -0.01 0.02 -0.01 -0.04 -0.07 -0.04 58 1 0.04 -0.06 0.08 0.22 -0.03 -0.10 0.02 0.15 -0.02 59 1 -0.03 0.02 -0.09 -0.02 0.00 0.04 -0.03 -0.13 -0.00 60 1 0.06 0.02 0.08 0.21 -0.08 -0.10 0.04 0.15 0.03 61 1 -0.02 0.05 -0.07 -0.01 -0.02 -0.01 -0.00 -0.08 0.04 62 6 -0.02 -0.02 -0.07 0.01 0.01 -0.01 -0.09 0.09 0.00 63 6 0.06 -0.13 -0.10 -0.06 -0.04 0.02 -0.05 -0.00 -0.09 64 6 0.15 -0.07 0.13 0.03 0.05 -0.04 -0.04 -0.02 -0.10 65 6 0.01 0.01 0.08 -0.06 -0.06 0.03 0.10 -0.10 -0.00 66 6 -0.07 0.15 0.13 0.05 0.03 -0.03 0.01 0.04 0.10 67 6 -0.13 0.07 -0.10 -0.04 -0.06 0.02 0.01 0.05 0.09 68 1 -0.08 0.01 -0.14 0.01 -0.02 -0.01 0.07 -0.04 0.04 69 1 0.02 0.13 0.16 0.17 0.14 -0.10 -0.10 0.11 0.03 70 1 -0.04 -0.04 -0.17 -0.01 -0.01 0.04 0.10 -0.10 -0.00 71 1 0.13 0.02 0.16 0.14 0.17 -0.10 -0.12 0.09 -0.02 72 1 0.01 -0.08 -0.14 -0.02 0.00 -0.01 0.04 -0.07 -0.04 58 59 60 A A A Frequencies -- 678.8732 705.3499 705.3851 Red. masses -- 6.6904 7.8623 7.8843 Frc consts -- 1.8167 2.3047 2.3113 IR Inten -- 0.0002 0.0001 0.0004 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.05 0.00 0.01 -0.00 -0.08 -0.01 -0.01 0.39 2 6 0.02 0.06 0.00 0.01 0.00 -0.30 0.01 -0.01 -0.27 3 6 -0.06 -0.02 0.00 -0.00 0.01 0.38 0.01 -0.00 -0.13 4 6 0.05 -0.05 -0.00 -0.01 0.00 -0.08 0.01 0.01 0.39 5 6 0.02 0.06 -0.00 -0.01 -0.00 -0.30 -0.01 0.01 -0.27 6 6 -0.06 -0.02 -0.00 0.00 -0.01 0.38 -0.01 0.00 -0.13 7 6 -0.13 -0.03 0.00 0.01 -0.05 0.02 -0.00 0.02 -0.01 8 6 -0.02 -0.05 -0.09 -0.05 0.04 -0.06 0.02 -0.01 0.02 9 6 -0.01 -0.04 -0.10 -0.04 -0.08 -0.01 0.02 0.03 0.01 10 6 0.13 0.03 -0.00 -0.02 0.07 -0.02 0.00 -0.02 0.01 11 6 -0.03 0.03 0.10 0.08 -0.05 -0.02 -0.02 0.02 0.00 12 6 -0.04 0.03 0.10 0.03 0.06 -0.06 -0.01 -0.02 0.02 13 1 0.06 0.04 0.04 0.05 0.01 -0.05 -0.02 -0.02 0.02 14 1 -0.15 -0.03 0.03 0.14 -0.16 0.05 -0.04 0.04 -0.01 15 1 0.13 0.03 0.00 -0.01 0.05 0.10 0.00 -0.02 -0.03 16 1 -0.14 -0.05 -0.03 -0.04 -0.20 0.05 0.02 0.08 -0.02 17 1 0.07 -0.00 -0.04 -0.06 -0.00 -0.06 0.01 0.02 0.01 18 6 0.03 0.13 0.00 -0.04 0.01 -0.01 -0.04 0.01 -0.01 19 6 -0.03 0.04 0.10 0.05 0.02 0.05 0.04 0.02 0.04 20 6 -0.03 0.03 0.10 -0.04 0.06 0.01 -0.03 0.05 0.01 21 6 -0.04 -0.13 -0.00 0.05 -0.02 0.02 0.05 -0.01 0.02 22 6 0.04 0.01 -0.10 -0.06 -0.03 0.01 -0.06 -0.03 0.01 23 6 0.05 0.02 -0.09 0.03 -0.04 0.05 0.03 -0.04 0.04 24 1 0.00 -0.07 -0.04 0.00 -0.05 0.05 -0.02 -0.03 0.03 25 1 0.05 0.14 -0.03 -0.15 -0.03 -0.04 -0.15 -0.03 -0.04 26 1 -0.03 -0.13 0.00 0.04 -0.01 -0.08 0.03 -0.01 -0.07 27 1 0.03 0.15 0.03 -0.13 0.12 -0.04 -0.10 0.09 -0.03 28 1 -0.04 -0.06 0.04 0.01 0.04 0.04 0.03 0.03 0.04 29 6 0.09 -0.09 0.00 -0.01 -0.01 -0.00 0.04 0.04 0.02 30 6 -0.01 -0.05 0.10 0.02 0.00 0.02 -0.07 -0.01 -0.06 31 6 -0.01 -0.04 0.10 0.00 -0.02 0.01 0.00 0.09 -0.01 32 6 -0.10 0.10 -0.00 0.01 0.01 0.00 -0.05 -0.05 -0.02 33 6 0.04 0.01 -0.10 -0.02 -0.00 -0.00 0.10 0.00 -0.02 34 6 0.05 0.01 -0.10 0.00 0.01 0.01 -0.01 -0.07 -0.06 35 1 -0.03 0.07 -0.04 0.00 0.02 0.02 0.03 -0.05 -0.06 36 1 0.11 -0.10 -0.03 -0.03 -0.01 -0.01 0.20 0.06 0.05 37 1 -0.09 0.10 -0.00 0.01 0.01 -0.02 -0.04 -0.04 0.10 38 1 0.10 -0.12 0.03 -0.02 -0.05 -0.01 0.06 0.20 0.05 39 1 -0.07 0.03 0.04 -0.00 -0.02 0.01 -0.05 0.03 -0.06 40 6 -0.13 -0.03 -0.00 -0.01 0.05 0.02 0.00 -0.02 -0.01 41 6 -0.02 -0.05 0.09 0.05 -0.04 -0.06 -0.02 0.01 0.02 42 6 -0.01 -0.04 0.10 0.04 0.08 -0.01 -0.02 -0.03 0.01 43 6 0.13 0.03 -0.00 0.02 -0.07 -0.02 -0.00 0.02 0.01 44 6 -0.03 0.03 -0.10 -0.08 0.05 -0.02 0.02 -0.02 0.00 45 6 -0.04 0.03 -0.10 -0.03 -0.06 -0.06 0.01 0.02 0.02 46 1 0.06 0.04 -0.04 -0.05 -0.01 -0.05 0.02 0.02 0.02 47 1 -0.15 -0.03 -0.03 -0.14 0.16 0.05 0.04 -0.04 -0.01 48 1 0.13 0.03 -0.00 0.01 -0.05 0.10 -0.00 0.02 -0.03 49 1 -0.14 -0.05 0.03 0.04 0.20 0.05 -0.02 -0.08 -0.02 50 1 0.07 -0.00 0.04 0.06 0.00 -0.06 -0.01 -0.02 0.01 51 6 0.03 0.13 -0.00 0.04 -0.01 -0.01 0.04 -0.01 -0.01 52 6 0.05 0.02 0.09 -0.03 0.04 0.05 -0.03 0.04 0.04 53 6 0.04 0.01 0.10 0.06 0.03 0.01 0.06 0.03 0.01 54 6 -0.04 -0.13 0.00 -0.05 0.02 0.02 -0.05 0.01 0.02 55 6 -0.03 0.03 -0.10 0.04 -0.06 0.01 0.03 -0.05 0.01 56 6 -0.03 0.04 -0.10 -0.05 -0.02 0.05 -0.04 -0.02 0.04 57 1 -0.04 -0.06 -0.04 -0.01 -0.04 0.04 -0.03 -0.03 0.04 58 1 0.03 0.15 -0.03 0.13 -0.12 -0.04 0.10 -0.09 -0.03 59 1 -0.03 -0.13 -0.00 -0.04 0.01 -0.08 -0.03 0.01 -0.07 60 1 0.05 0.14 0.03 0.15 0.03 -0.04 0.15 0.03 -0.04 61 1 0.00 -0.07 0.04 -0.00 0.05 0.05 0.02 0.03 0.03 62 6 0.09 -0.09 -0.00 0.01 0.01 -0.00 -0.04 -0.04 0.02 63 6 0.05 0.01 0.10 -0.00 -0.01 0.01 0.01 0.07 -0.06 64 6 0.04 0.01 0.10 0.02 0.00 -0.00 -0.10 -0.00 -0.02 65 6 -0.10 0.10 0.00 -0.01 -0.01 0.00 0.05 0.05 -0.02 66 6 -0.01 -0.04 -0.10 -0.00 0.02 0.01 -0.00 -0.09 -0.01 67 6 -0.01 -0.05 -0.10 -0.02 -0.00 0.02 0.07 0.01 -0.06 68 1 -0.07 0.03 -0.04 0.00 0.02 0.01 0.05 -0.03 -0.06 69 1 0.10 -0.12 -0.03 0.02 0.05 -0.01 -0.06 -0.20 0.05 70 1 -0.09 0.10 0.00 -0.01 -0.01 -0.02 0.04 0.04 0.10 71 1 0.11 -0.10 0.03 0.03 0.01 -0.01 -0.20 -0.06 0.05 72 1 -0.03 0.07 0.04 -0.00 -0.02 0.02 -0.03 0.05 -0.06 61 62 63 A A A Frequencies -- 713.1147 713.1346 715.6248 Red. masses -- 1.8880 1.8928 1.3309 Frc consts -- 0.5657 0.5671 0.4016 IR Inten -- 66.4379 66.0396 34.7161 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.00 -0.01 -0.01 -0.00 -0.02 -0.02 -0.01 2 6 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.02 0.01 -0.00 3 6 -0.00 0.01 -0.00 0.00 -0.01 0.00 -0.01 0.02 -0.00 4 6 -0.00 -0.00 0.00 -0.01 -0.01 0.00 0.02 0.02 -0.01 5 6 -0.01 0.00 0.00 -0.00 0.00 0.00 0.02 -0.01 -0.00 6 6 -0.00 0.01 0.00 0.00 -0.01 -0.00 0.01 -0.02 -0.00 7 6 -0.01 0.05 -0.02 0.02 -0.04 0.02 -0.01 0.03 -0.01 8 6 0.01 -0.03 0.02 -0.00 0.03 -0.00 0.00 -0.01 0.01 9 6 -0.01 0.06 -0.02 0.02 -0.05 0.03 -0.01 0.04 -0.02 10 6 0.00 -0.03 0.01 -0.02 0.02 -0.01 0.00 -0.01 0.00 11 6 -0.01 0.06 -0.03 0.02 -0.05 0.01 -0.01 0.04 -0.02 12 6 0.01 -0.03 0.01 -0.00 0.03 -0.02 0.00 -0.01 0.01 13 1 0.05 -0.20 0.08 -0.05 0.17 -0.08 0.05 -0.18 0.08 14 1 0.03 -0.07 0.03 -0.00 0.07 -0.03 0.03 -0.13 0.05 15 1 0.05 -0.23 0.09 -0.06 0.19 -0.08 0.06 -0.21 0.08 16 1 0.03 -0.07 0.03 -0.00 0.07 -0.02 0.04 -0.13 0.05 17 1 0.05 -0.21 0.09 -0.05 0.17 -0.07 0.05 -0.18 0.08 18 6 -0.06 0.01 -0.02 -0.02 0.02 -0.01 -0.03 0.01 -0.01 19 6 0.04 -0.01 0.01 0.01 -0.00 0.02 0.01 -0.00 0.01 20 6 -0.07 0.02 -0.03 -0.03 0.01 -0.00 -0.04 0.01 -0.02 21 6 0.04 -0.01 0.01 0.01 -0.02 0.01 0.01 -0.00 0.00 22 6 -0.07 0.02 -0.03 -0.02 0.01 -0.02 -0.04 0.01 -0.02 23 6 0.04 -0.01 0.02 0.02 -0.00 -0.00 0.01 -0.00 0.01 24 1 0.25 -0.06 0.11 0.09 -0.03 0.03 0.18 -0.05 0.08 25 1 0.09 -0.03 0.04 0.04 0.01 0.01 0.13 -0.04 0.05 26 1 0.28 -0.07 0.11 0.10 -0.04 0.04 0.21 -0.06 0.08 27 1 0.09 -0.03 0.04 0.04 0.01 0.02 0.13 -0.03 0.05 28 1 0.25 -0.07 0.10 0.09 -0.03 0.04 0.18 -0.05 0.08 29 6 -0.00 -0.01 -0.00 -0.05 -0.04 -0.03 -0.01 -0.01 -0.01 30 6 0.01 0.00 0.01 0.03 0.03 0.02 0.00 0.00 0.00 31 6 -0.01 -0.01 0.00 -0.06 -0.05 -0.03 -0.02 -0.03 -0.01 32 6 -0.00 0.01 0.00 0.03 0.03 0.02 0.00 0.00 0.00 33 6 -0.00 -0.01 -0.02 -0.06 -0.06 -0.03 -0.03 -0.02 -0.01 34 6 0.01 0.00 -0.01 0.03 0.03 0.02 0.00 0.00 0.00 35 1 0.03 0.04 0.01 0.19 0.19 0.11 0.11 0.11 0.07 36 1 0.02 0.00 0.00 0.07 0.07 0.04 0.08 0.09 0.05 37 1 0.03 0.04 0.02 0.21 0.21 0.12 0.13 0.13 0.07 38 1 0.02 -0.00 0.01 0.07 0.07 0.04 0.09 0.08 0.05 39 1 0.03 0.04 0.03 0.19 0.19 0.11 0.11 0.11 0.07 40 6 -0.01 0.05 0.02 0.02 -0.04 -0.02 0.01 -0.03 -0.01 41 6 0.01 -0.03 -0.02 -0.00 0.03 0.00 -0.00 0.01 0.01 42 6 -0.01 0.06 0.02 0.02 -0.05 -0.03 0.01 -0.04 -0.02 43 6 0.00 -0.03 -0.01 -0.02 0.02 0.01 -0.00 0.01 0.00 44 6 -0.01 0.06 0.03 0.02 -0.05 -0.01 0.01 -0.04 -0.02 45 6 0.01 -0.03 -0.01 -0.00 0.03 0.02 -0.00 0.01 0.01 46 1 0.05 -0.20 -0.08 -0.05 0.17 0.08 -0.05 0.18 0.08 47 1 0.03 -0.07 -0.03 -0.00 0.07 0.03 -0.03 0.13 0.05 48 1 0.05 -0.23 -0.09 -0.06 0.19 0.08 -0.06 0.21 0.08 49 1 0.03 -0.07 -0.03 -0.00 0.07 0.02 -0.04 0.13 0.05 50 1 0.05 -0.21 -0.09 -0.05 0.17 0.07 -0.05 0.18 0.08 51 6 -0.06 0.01 0.02 -0.02 0.02 0.01 0.03 -0.01 -0.01 52 6 0.04 -0.01 -0.02 0.02 -0.00 0.00 -0.01 0.00 0.01 53 6 -0.07 0.02 0.03 -0.02 0.01 0.02 0.04 -0.01 -0.02 54 6 0.04 -0.01 -0.01 0.01 -0.02 -0.01 -0.01 0.00 0.00 55 6 -0.07 0.02 0.03 -0.03 0.01 0.00 0.04 -0.01 -0.02 56 6 0.04 -0.01 -0.01 0.01 -0.00 -0.02 -0.01 0.00 0.01 57 1 0.25 -0.07 -0.10 0.09 -0.03 -0.04 -0.18 0.05 0.08 58 1 0.09 -0.03 -0.04 0.04 0.01 -0.02 -0.13 0.03 0.05 59 1 0.28 -0.07 -0.11 0.10 -0.04 -0.04 -0.21 0.06 0.08 60 1 0.09 -0.03 -0.04 0.04 0.01 -0.01 -0.13 0.04 0.05 61 1 0.25 -0.06 -0.11 0.09 -0.03 -0.03 -0.18 0.05 0.08 62 6 -0.00 -0.01 0.00 -0.05 -0.04 0.03 0.01 0.01 -0.01 63 6 0.01 0.00 0.01 0.03 0.03 -0.02 -0.00 -0.00 0.00 64 6 -0.00 -0.01 0.02 -0.06 -0.06 0.03 0.03 0.02 -0.01 65 6 -0.00 0.01 -0.00 0.03 0.03 -0.02 -0.00 -0.00 0.00 66 6 -0.01 -0.01 -0.00 -0.06 -0.05 0.03 0.02 0.03 -0.01 67 6 0.01 0.00 -0.01 0.03 0.03 -0.02 -0.00 -0.00 0.00 68 1 0.03 0.04 -0.03 0.19 0.19 -0.11 -0.11 -0.11 0.07 69 1 0.02 -0.00 -0.01 0.07 0.07 -0.04 -0.09 -0.08 0.05 70 1 0.03 0.04 -0.02 0.21 0.21 -0.12 -0.13 -0.13 0.07 71 1 0.02 0.00 -0.00 0.07 0.07 -0.04 -0.08 -0.09 0.05 72 1 0.03 0.04 -0.01 0.19 0.19 -0.11 -0.11 -0.11 0.07 64 65 66 A A A Frequencies -- 716.0709 716.0905 716.3849 Red. masses -- 1.6845 1.6803 1.8074 Frc consts -- 0.5089 0.5077 0.5465 IR Inten -- 0.0021 0.2780 0.0005 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.00 -0.00 -0.00 0.04 0.00 0.00 -0.00 2 6 0.00 0.00 -0.03 -0.00 -0.00 -0.02 -0.00 0.00 0.00 3 6 0.00 0.00 0.03 0.00 0.00 -0.02 0.00 -0.00 -0.00 4 6 -0.00 0.00 -0.00 0.00 0.00 0.04 0.00 0.00 0.00 5 6 -0.00 -0.00 -0.03 0.00 0.00 -0.02 -0.00 0.00 -0.00 6 6 -0.00 -0.00 0.03 -0.00 -0.00 -0.02 0.00 -0.00 0.00 7 6 -0.01 0.05 -0.02 0.01 -0.02 0.01 0.01 -0.04 0.02 8 6 0.00 -0.03 0.01 -0.00 0.01 -0.00 -0.01 0.03 -0.01 9 6 -0.02 0.06 -0.03 0.01 -0.02 0.01 0.01 -0.05 0.02 10 6 0.01 -0.03 0.01 -0.01 0.01 -0.00 -0.01 0.03 -0.01 11 6 -0.01 0.06 -0.03 0.00 -0.02 0.01 0.01 -0.05 0.02 12 6 0.01 -0.03 0.01 -0.00 0.01 -0.01 -0.01 0.03 -0.01 13 1 0.07 -0.23 0.10 -0.03 0.08 -0.04 -0.05 0.18 -0.08 14 1 0.04 -0.12 0.05 -0.01 0.04 -0.02 -0.02 0.08 -0.03 15 1 0.07 -0.26 0.12 -0.03 0.10 -0.05 -0.06 0.21 -0.09 16 1 0.03 -0.12 0.05 -0.00 0.04 -0.01 -0.02 0.08 -0.03 17 1 0.05 -0.23 0.10 -0.02 0.09 -0.04 -0.05 0.18 -0.08 18 6 0.04 -0.01 0.02 0.03 -0.01 0.01 -0.04 0.01 -0.02 19 6 -0.03 0.01 -0.01 -0.02 0.01 -0.01 0.03 -0.01 0.01 20 6 0.06 -0.01 0.03 0.04 -0.01 0.01 -0.05 0.01 -0.02 21 6 -0.02 0.00 -0.01 -0.02 0.01 -0.01 0.03 -0.01 0.01 22 6 0.05 -0.02 0.02 0.03 -0.01 0.02 -0.05 0.01 -0.02 23 6 -0.03 0.00 -0.01 -0.02 0.00 -0.00 0.03 -0.01 0.01 24 1 -0.21 0.05 -0.09 -0.14 0.03 -0.06 0.18 -0.05 0.08 25 1 -0.11 0.03 -0.04 -0.07 0.01 -0.02 0.08 -0.02 0.03 26 1 -0.24 0.06 -0.11 -0.15 0.04 -0.07 0.21 -0.06 0.09 27 1 -0.10 0.04 -0.04 -0.06 0.02 -0.02 0.08 -0.02 0.03 28 1 -0.21 0.06 -0.09 -0.13 0.04 -0.05 0.18 -0.05 0.08 29 6 0.01 0.00 0.00 -0.04 -0.04 -0.02 0.03 0.03 0.02 30 6 -0.00 -0.00 0.00 0.02 0.03 0.01 -0.02 -0.02 -0.01 31 6 0.01 0.00 0.01 -0.06 -0.05 -0.03 0.04 0.04 0.02 32 6 -0.00 0.00 -0.00 0.02 0.02 0.01 -0.02 -0.02 -0.01 33 6 0.01 0.01 0.00 -0.05 -0.05 -0.03 0.04 0.04 0.02 34 6 -0.00 -0.00 -0.00 0.03 0.02 0.01 -0.02 -0.02 -0.01 35 1 -0.02 -0.02 -0.01 0.20 0.19 0.11 -0.14 -0.13 -0.08 36 1 -0.01 -0.01 -0.01 0.11 0.10 0.06 -0.06 -0.06 -0.03 37 1 -0.03 -0.02 -0.01 0.23 0.22 0.14 -0.15 -0.15 -0.09 38 1 -0.01 -0.02 -0.01 0.10 0.11 0.06 -0.06 -0.06 -0.03 39 1 -0.02 -0.02 -0.01 0.19 0.20 0.11 -0.13 -0.13 -0.08 40 6 0.01 -0.05 -0.02 -0.01 0.02 0.01 0.01 -0.04 -0.02 41 6 -0.00 0.03 0.01 0.00 -0.01 -0.00 -0.01 0.03 0.01 42 6 0.02 -0.06 -0.03 -0.01 0.02 0.01 0.01 -0.05 -0.02 43 6 -0.01 0.03 0.01 0.01 -0.01 -0.00 -0.01 0.03 0.01 44 6 0.01 -0.06 -0.03 -0.00 0.02 0.01 0.01 -0.05 -0.02 45 6 -0.01 0.03 0.01 0.00 -0.01 -0.01 -0.01 0.03 0.01 46 1 -0.07 0.23 0.10 0.03 -0.08 -0.04 -0.05 0.18 0.08 47 1 -0.04 0.12 0.05 0.01 -0.04 -0.02 -0.02 0.08 0.03 48 1 -0.07 0.26 0.12 0.03 -0.10 -0.05 -0.05 0.21 0.09 49 1 -0.03 0.12 0.05 0.00 -0.04 -0.02 -0.02 0.08 0.03 50 1 -0.05 0.23 0.10 0.02 -0.09 -0.04 -0.05 0.18 0.08 51 6 -0.04 0.01 0.02 -0.03 0.01 0.01 -0.04 0.01 0.02 52 6 0.03 -0.00 -0.01 0.02 -0.00 -0.00 0.03 -0.01 -0.01 53 6 -0.05 0.02 0.02 -0.03 0.01 0.02 -0.05 0.01 0.02 54 6 0.02 -0.00 -0.01 0.02 -0.01 -0.01 0.03 -0.01 -0.01 55 6 -0.06 0.01 0.03 -0.04 0.01 0.01 -0.05 0.01 0.02 56 6 0.03 -0.01 -0.01 0.02 -0.01 -0.01 0.03 -0.01 -0.01 57 1 0.21 -0.06 -0.09 0.13 -0.04 -0.05 0.18 -0.05 -0.08 58 1 0.10 -0.04 -0.04 0.06 -0.02 -0.02 0.08 -0.02 -0.03 59 1 0.24 -0.06 -0.11 0.15 -0.04 -0.07 0.21 -0.06 -0.09 60 1 0.11 -0.03 -0.04 0.07 -0.01 -0.02 0.08 -0.02 -0.03 61 1 0.21 -0.05 -0.09 0.14 -0.03 -0.05 0.18 -0.05 -0.08 62 6 -0.01 -0.00 0.00 0.04 0.04 -0.02 0.03 0.03 -0.02 63 6 0.00 0.00 -0.00 -0.03 -0.02 0.01 -0.02 -0.02 0.01 64 6 -0.01 -0.01 0.00 0.05 0.05 -0.03 0.04 0.04 -0.02 65 6 0.00 -0.00 -0.00 -0.02 -0.02 0.01 -0.02 -0.02 0.01 66 6 -0.01 -0.00 0.01 0.06 0.05 -0.03 0.04 0.04 -0.02 67 6 0.00 0.00 0.00 -0.02 -0.03 0.01 -0.02 -0.02 0.01 68 1 0.02 0.02 -0.01 -0.19 -0.20 0.11 -0.13 -0.14 0.08 69 1 0.01 0.02 -0.01 -0.10 -0.11 0.06 -0.06 -0.06 0.03 70 1 0.03 0.02 -0.01 -0.22 -0.22 0.14 -0.15 -0.15 0.09 71 1 0.01 0.01 -0.01 -0.11 -0.10 0.06 -0.06 -0.06 0.03 72 1 0.02 0.01 -0.01 -0.20 -0.19 0.11 -0.14 -0.13 0.08 67 68 69 A A A Frequencies -- 745.0891 745.1582 768.2732 Red. masses -- 2.5715 2.5657 2.1847 Frc consts -- 0.8411 0.8394 0.7597 IR Inten -- 29.8159 29.9473 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 0.00 0.05 0.05 0.03 -0.01 -0.01 0.07 2 6 -0.06 0.03 -0.02 0.05 0.02 0.01 0.01 -0.00 -0.07 3 6 -0.03 0.06 -0.02 0.02 0.04 -0.01 -0.00 0.01 0.07 4 6 -0.02 0.03 -0.00 0.05 0.05 -0.03 -0.01 -0.01 -0.07 5 6 -0.06 0.03 0.02 0.05 0.02 -0.01 0.01 -0.00 0.07 6 6 -0.03 0.06 0.02 0.02 0.04 0.01 -0.00 0.01 -0.07 7 6 0.01 0.06 -0.02 -0.05 0.02 -0.01 -0.02 0.08 -0.03 8 6 0.01 -0.03 0.04 -0.01 -0.05 -0.04 0.01 -0.03 0.02 9 6 0.00 0.01 0.02 -0.02 -0.03 -0.06 0.00 0.01 0.00 10 6 -0.02 -0.05 0.02 0.07 -0.01 0.01 0.01 -0.05 0.02 11 6 0.02 -0.01 -0.03 -0.03 0.02 0.05 -0.01 0.00 0.00 12 6 0.03 -0.05 -0.01 -0.02 -0.01 0.06 0.01 -0.03 0.02 13 1 -0.02 0.07 -0.06 0.00 0.07 0.01 -0.02 0.04 -0.01 14 1 0.00 0.24 -0.11 -0.13 0.10 -0.03 -0.06 0.20 -0.08 15 1 -0.08 0.20 -0.07 0.03 0.12 -0.04 -0.05 0.18 -0.09 16 1 -0.02 0.24 -0.09 -0.13 0.08 -0.07 -0.04 0.20 -0.08 17 1 -0.04 0.09 -0.03 0.01 0.03 -0.05 -0.01 0.04 -0.01 18 6 -0.06 -0.01 -0.02 0.02 -0.05 0.01 0.08 -0.02 0.03 19 6 0.04 -0.03 -0.02 -0.01 -0.02 -0.06 -0.03 0.01 -0.02 20 6 0.01 -0.03 -0.04 0.01 -0.02 -0.05 0.00 -0.01 -0.00 21 6 0.05 0.02 0.02 -0.01 0.06 -0.01 -0.05 0.01 -0.02 22 6 -0.01 -0.01 0.03 -0.03 -0.02 0.06 0.01 0.00 -0.00 23 6 0.02 -0.02 0.04 -0.05 -0.01 0.04 -0.03 0.01 -0.02 24 1 -0.09 0.04 -0.02 0.04 0.00 0.05 0.04 -0.01 0.01 25 1 -0.23 0.01 -0.08 0.10 -0.13 0.08 0.20 -0.04 0.08 26 1 -0.18 0.09 -0.07 0.14 0.02 0.04 0.18 -0.05 0.09 27 1 -0.23 -0.01 -0.10 0.12 -0.13 0.04 0.20 -0.07 0.08 28 1 -0.07 0.03 -0.06 0.07 0.00 -0.00 0.04 -0.02 0.01 29 6 0.04 -0.03 0.00 0.04 0.04 0.03 -0.06 -0.06 -0.03 30 6 0.00 -0.04 0.06 -0.03 -0.03 -0.02 0.03 0.02 0.02 31 6 0.00 -0.04 0.06 0.00 -0.00 0.00 -0.00 -0.01 0.00 32 6 -0.05 0.05 -0.00 -0.03 -0.04 -0.02 0.03 0.03 0.02 33 6 0.04 -0.00 -0.06 -0.01 0.01 0.01 -0.01 0.00 0.00 34 6 0.03 -0.00 -0.06 -0.04 -0.03 -0.01 0.02 0.03 0.02 35 1 0.00 0.03 -0.03 0.07 0.07 0.05 -0.04 -0.03 -0.01 36 1 0.10 -0.06 -0.01 0.17 0.20 0.11 -0.16 -0.14 -0.08 37 1 -0.04 0.06 0.00 0.17 0.16 0.08 -0.13 -0.13 -0.09 38 1 0.08 -0.08 0.02 0.19 0.18 0.11 -0.14 -0.15 -0.08 39 1 -0.03 0.00 0.03 0.08 0.07 0.05 -0.03 -0.04 -0.01 40 6 0.01 0.06 0.02 -0.05 0.02 0.01 -0.02 0.08 0.03 41 6 0.01 -0.03 -0.04 -0.01 -0.05 0.04 0.01 -0.03 -0.02 42 6 0.00 0.01 -0.02 -0.02 -0.03 0.06 0.00 0.01 -0.00 43 6 -0.02 -0.05 -0.02 0.07 -0.01 -0.01 0.01 -0.05 -0.02 44 6 0.02 -0.01 0.03 -0.03 0.02 -0.05 -0.01 0.00 -0.00 45 6 0.03 -0.05 0.01 -0.02 -0.01 -0.06 0.01 -0.03 -0.02 46 1 -0.02 0.07 0.06 0.00 0.07 -0.01 -0.02 0.04 0.01 47 1 0.00 0.24 0.11 -0.13 0.10 0.03 -0.06 0.20 0.08 48 1 -0.08 0.20 0.07 0.03 0.12 0.04 -0.05 0.18 0.09 49 1 -0.02 0.24 0.09 -0.13 0.08 0.07 -0.04 0.20 0.08 50 1 -0.04 0.09 0.03 0.01 0.03 0.05 -0.01 0.04 0.01 51 6 -0.06 -0.01 0.02 0.02 -0.05 -0.01 0.08 -0.02 -0.03 52 6 0.02 -0.02 -0.04 -0.05 -0.01 -0.04 -0.03 0.01 0.02 53 6 -0.01 -0.01 -0.03 -0.03 -0.02 -0.06 0.01 0.00 0.00 54 6 0.05 0.02 -0.02 -0.01 0.06 0.01 -0.05 0.01 0.02 55 6 0.01 -0.03 0.04 0.01 -0.02 0.05 0.00 -0.01 0.00 56 6 0.04 -0.03 0.02 -0.01 -0.02 0.06 -0.03 0.01 0.02 57 1 -0.07 0.03 0.06 0.07 0.00 0.00 0.04 -0.02 -0.01 58 1 -0.23 -0.01 0.10 0.12 -0.13 -0.04 0.20 -0.07 -0.08 59 1 -0.18 0.09 0.07 0.14 0.02 -0.04 0.18 -0.05 -0.09 60 1 -0.23 0.01 0.08 0.10 -0.13 -0.08 0.20 -0.04 -0.08 61 1 -0.09 0.04 0.02 0.04 0.00 -0.05 0.04 -0.01 -0.01 62 6 0.04 -0.03 -0.00 0.04 0.04 -0.02 -0.06 -0.06 0.03 63 6 0.03 -0.00 0.06 -0.04 -0.03 0.01 0.02 0.03 -0.02 64 6 0.04 -0.00 0.06 -0.01 0.01 -0.01 -0.01 0.00 -0.00 65 6 -0.05 0.05 0.00 -0.03 -0.04 0.02 0.03 0.03 -0.02 66 6 0.00 -0.04 -0.06 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 67 6 0.00 -0.04 -0.06 -0.03 -0.03 0.02 0.03 0.02 -0.02 68 1 -0.03 0.00 -0.03 0.08 0.07 -0.05 -0.03 -0.04 0.01 69 1 0.08 -0.08 -0.02 0.19 0.18 -0.11 -0.14 -0.15 0.08 70 1 -0.04 0.06 -0.00 0.17 0.16 -0.08 -0.13 -0.13 0.09 71 1 0.10 -0.06 0.01 0.17 0.20 -0.11 -0.16 -0.14 0.08 72 1 0.00 0.03 0.03 0.07 0.07 -0.05 -0.04 -0.03 0.01 70 71 72 A A A Frequencies -- 780.6248 780.7224 798.1330 Red. masses -- 2.1500 2.1487 3.1121 Frc consts -- 0.7719 0.7716 1.1680 IR Inten -- 0.0000 0.0001 20.9753 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.00 0.00 0.00 0.07 -0.08 0.04 0.00 2 6 0.00 -0.01 0.06 -0.01 -0.01 -0.03 -0.07 0.04 0.01 3 6 -0.01 0.00 -0.06 0.01 0.01 -0.04 -0.08 0.03 0.01 4 6 0.01 -0.01 -0.00 -0.00 -0.00 0.07 -0.08 0.04 -0.00 5 6 -0.00 0.01 0.06 0.01 0.01 -0.03 -0.07 0.04 -0.01 6 6 0.01 -0.00 -0.06 -0.01 -0.01 -0.04 -0.08 0.03 -0.01 7 6 0.03 -0.10 0.04 0.02 -0.06 0.03 0.03 -0.08 0.03 8 6 -0.01 0.04 -0.02 -0.00 0.03 -0.00 0.01 0.04 0.02 9 6 0.01 0.00 0.00 0.01 0.00 0.01 0.02 0.02 0.05 10 6 -0.01 0.06 -0.02 -0.01 0.03 -0.01 -0.05 0.03 -0.02 11 6 -0.01 -0.00 0.01 -0.00 -0.00 -0.00 0.03 -0.01 -0.05 12 6 -0.02 0.04 -0.01 -0.01 0.02 -0.01 0.02 0.01 -0.05 13 1 0.00 -0.02 0.01 0.00 -0.02 0.01 0.00 -0.02 -0.03 14 1 0.05 -0.24 0.10 0.04 -0.14 0.06 0.14 -0.14 0.05 15 1 0.07 -0.25 0.09 0.03 -0.15 0.05 0.01 -0.18 0.08 16 1 0.07 -0.24 0.10 0.05 -0.13 0.06 0.12 -0.12 0.08 17 1 0.01 -0.03 0.01 0.00 -0.01 0.01 -0.01 0.04 0.01 18 6 -0.11 0.03 -0.04 0.06 -0.02 0.02 0.12 -0.04 0.05 19 6 0.04 -0.02 0.01 -0.02 0.01 -0.01 -0.03 0.00 -0.03 20 6 -0.00 -0.01 -0.01 0.00 0.00 -0.00 0.00 -0.01 -0.01 21 6 0.06 -0.01 0.03 -0.03 0.01 -0.01 -0.06 0.03 -0.02 22 6 0.00 0.01 -0.00 -0.00 -0.01 0.01 -0.00 -0.00 0.01 23 6 0.04 -0.01 0.02 -0.03 0.00 -0.00 -0.04 0.01 -0.01 24 1 -0.03 0.01 -0.01 0.01 -0.00 0.01 -0.02 0.01 -0.01 25 1 -0.24 0.07 -0.10 0.13 -0.05 0.06 0.23 -0.07 0.10 26 1 -0.25 0.07 -0.09 0.14 -0.04 0.05 0.27 -0.06 0.12 27 1 -0.24 0.05 -0.10 0.14 -0.04 0.06 0.23 -0.09 0.10 28 1 -0.02 0.00 -0.01 0.02 -0.00 0.01 -0.01 0.00 -0.02 29 6 -0.00 0.00 0.00 -0.09 -0.09 -0.05 0.04 0.02 0.02 30 6 -0.00 0.00 -0.00 0.03 0.04 0.02 -0.00 -0.04 0.04 31 6 -0.00 0.00 -0.01 -0.01 0.01 -0.01 0.01 -0.04 0.06 32 6 0.00 -0.00 -0.00 0.05 0.05 0.03 -0.05 0.02 -0.01 33 6 -0.00 0.00 0.01 0.01 -0.01 -0.01 0.04 -0.01 -0.06 34 6 -0.00 0.00 0.00 0.04 0.03 0.02 0.02 -0.01 -0.06 35 1 -0.00 -0.01 -0.00 -0.02 -0.02 -0.02 0.02 0.02 -0.03 36 1 -0.01 0.01 0.00 -0.20 -0.21 -0.12 0.15 -0.01 0.02 37 1 0.01 -0.00 0.00 -0.21 -0.21 -0.10 0.03 0.10 0.04 38 1 -0.00 0.01 0.00 -0.21 -0.19 -0.12 0.12 -0.03 0.05 39 1 0.01 0.01 0.00 -0.02 -0.02 -0.02 -0.03 -0.02 0.02 40 6 -0.03 0.10 0.04 -0.02 0.06 0.03 0.03 -0.08 -0.03 41 6 0.01 -0.04 -0.02 0.00 -0.03 -0.00 0.01 0.04 -0.02 42 6 -0.01 -0.00 0.00 -0.01 -0.00 0.01 0.02 0.02 -0.05 43 6 0.01 -0.06 -0.02 0.01 -0.03 -0.01 -0.05 0.03 0.02 44 6 0.01 0.00 0.01 0.00 0.00 -0.00 0.03 -0.01 0.05 45 6 0.02 -0.04 -0.01 0.01 -0.02 -0.01 0.02 0.01 0.05 46 1 -0.00 0.02 0.01 -0.00 0.02 0.01 0.00 -0.02 0.03 47 1 -0.05 0.24 0.10 -0.04 0.14 0.06 0.14 -0.14 -0.05 48 1 -0.07 0.25 0.09 -0.03 0.15 0.05 0.01 -0.18 -0.08 49 1 -0.07 0.24 0.10 -0.05 0.13 0.06 0.12 -0.12 -0.08 50 1 -0.01 0.03 0.01 -0.00 0.01 0.01 -0.01 0.04 -0.01 51 6 0.11 -0.03 -0.04 -0.06 0.02 0.02 0.12 -0.04 -0.05 52 6 -0.04 0.01 0.02 0.03 -0.00 -0.00 -0.04 0.01 0.01 53 6 -0.00 -0.01 -0.00 0.00 0.01 0.01 -0.00 -0.00 -0.01 54 6 -0.06 0.01 0.03 0.03 -0.01 -0.01 -0.06 0.03 0.02 55 6 0.00 0.01 -0.01 -0.00 -0.00 -0.00 0.00 -0.01 0.01 56 6 -0.04 0.02 0.01 0.02 -0.01 -0.01 -0.03 0.00 0.03 57 1 0.02 -0.00 -0.01 -0.02 0.00 0.01 -0.01 0.00 0.02 58 1 0.24 -0.05 -0.10 -0.14 0.04 0.06 0.23 -0.09 -0.10 59 1 0.25 -0.07 -0.09 -0.14 0.04 0.05 0.27 -0.06 -0.12 60 1 0.24 -0.07 -0.10 -0.13 0.05 0.06 0.23 -0.07 -0.10 61 1 0.03 -0.01 -0.01 -0.01 0.00 0.01 -0.02 0.01 0.01 62 6 0.00 -0.00 0.00 0.09 0.09 -0.05 0.04 0.02 -0.02 63 6 0.00 -0.00 0.00 -0.04 -0.03 0.02 0.02 -0.01 0.06 64 6 0.00 -0.00 0.01 -0.01 0.01 -0.01 0.04 -0.01 0.06 65 6 -0.00 0.00 -0.00 -0.05 -0.05 0.03 -0.05 0.02 0.01 66 6 0.00 -0.00 -0.01 0.01 -0.01 -0.01 0.01 -0.04 -0.06 67 6 0.00 -0.00 -0.00 -0.03 -0.04 0.02 -0.00 -0.04 -0.04 68 1 -0.01 -0.01 0.00 0.02 0.02 -0.02 -0.03 -0.02 -0.02 69 1 0.00 -0.01 0.00 0.21 0.19 -0.12 0.12 -0.03 -0.05 70 1 -0.01 0.00 0.00 0.21 0.21 -0.10 0.03 0.10 -0.04 71 1 0.01 -0.01 0.00 0.20 0.21 -0.12 0.15 -0.01 -0.02 72 1 0.01 0.01 -0.00 0.02 0.02 -0.02 0.02 0.02 0.03 73 74 75 A A A Frequencies -- 798.1585 810.6402 833.8065 Red. masses -- 3.1085 6.3589 2.7478 Frc consts -- 1.1668 2.4620 1.1255 IR Inten -- 21.0810 0.0001 3.7439 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.07 0.01 -0.00 -0.00 -0.27 0.07 0.07 -0.00 2 6 -0.04 -0.08 0.00 0.00 -0.00 0.27 0.10 -0.03 -0.00 3 6 -0.04 -0.07 -0.01 -0.00 0.00 -0.27 0.03 -0.10 -0.00 4 6 -0.03 -0.07 -0.01 -0.00 -0.00 0.27 -0.07 -0.07 -0.00 5 6 -0.04 -0.08 -0.00 0.00 -0.00 -0.27 -0.10 0.03 -0.00 6 6 -0.04 -0.07 0.01 -0.00 0.00 0.27 -0.03 0.10 -0.00 7 6 -0.01 0.10 -0.04 -0.02 0.07 -0.02 0.03 -0.10 0.04 8 6 0.02 -0.01 0.05 -0.00 -0.02 -0.01 -0.00 0.01 -0.01 9 6 0.02 0.02 0.04 -0.02 -0.01 -0.01 -0.01 -0.00 -0.00 10 6 -0.02 -0.06 0.02 0.01 -0.03 0.02 -0.01 0.05 -0.02 11 6 0.02 -0.01 -0.04 0.03 -0.00 -0.01 0.01 0.00 -0.00 12 6 0.02 -0.03 -0.02 0.01 -0.02 -0.01 -0.00 0.01 -0.02 13 1 0.01 -0.04 -0.01 0.02 -0.03 -0.01 -0.02 0.08 -0.05 14 1 0.02 0.19 -0.09 0.01 0.14 -0.06 0.05 -0.14 0.06 15 1 -0.09 0.20 -0.09 -0.05 0.19 -0.02 0.06 -0.23 0.11 16 1 0.03 0.21 -0.07 -0.07 0.12 -0.06 0.02 -0.15 0.06 17 1 -0.00 0.01 0.03 -0.01 -0.03 -0.01 -0.03 0.08 -0.05 18 6 0.03 0.01 0.01 0.07 -0.02 0.02 0.10 -0.03 0.04 19 6 -0.02 0.03 0.05 -0.02 0.02 0.01 -0.01 0.00 -0.02 20 6 -0.01 0.04 0.06 -0.00 0.03 0.01 -0.00 -0.01 -0.00 21 6 -0.02 -0.05 -0.00 -0.03 0.01 -0.02 -0.05 0.01 -0.02 22 6 0.03 0.03 -0.06 -0.01 -0.02 0.01 0.00 0.01 -0.00 23 6 0.02 0.02 -0.05 -0.02 -0.00 0.01 -0.01 0.00 -0.01 24 1 0.03 -0.01 -0.03 -0.03 -0.01 0.01 -0.08 0.03 -0.05 25 1 0.09 0.10 0.00 0.12 -0.07 0.06 0.15 -0.02 0.06 26 1 0.03 -0.06 0.02 0.19 -0.05 0.02 0.23 -0.06 0.11 27 1 0.05 0.11 0.03 0.14 0.01 0.06 0.14 -0.06 0.06 28 1 -0.04 0.01 0.03 -0.03 0.02 0.01 -0.08 0.02 -0.05 29 6 0.08 0.09 0.05 -0.05 -0.05 -0.02 0.07 0.07 0.04 30 6 -0.03 -0.01 -0.04 0.01 0.02 -0.01 -0.01 -0.00 -0.01 31 6 -0.00 0.02 -0.02 -0.01 0.02 -0.01 -0.00 0.00 -0.00 32 6 -0.03 -0.06 -0.02 0.02 0.02 0.02 -0.04 -0.04 -0.02 33 6 -0.01 0.00 0.02 0.02 -0.01 -0.01 0.00 -0.00 -0.00 34 6 -0.03 -0.02 -0.00 0.02 0.01 -0.01 -0.00 -0.01 -0.02 35 1 -0.02 -0.02 -0.00 0.03 0.01 -0.01 -0.05 -0.06 -0.05 36 1 0.14 0.18 0.10 -0.06 -0.12 -0.06 0.12 0.10 0.06 37 1 0.20 0.17 0.11 -0.14 -0.14 -0.02 0.17 0.17 0.11 38 1 0.13 0.20 0.09 -0.12 -0.06 -0.06 0.10 0.12 0.06 39 1 -0.00 -0.00 -0.02 0.01 0.03 -0.01 -0.06 -0.05 -0.05 40 6 -0.01 0.10 0.04 -0.02 0.07 0.02 -0.03 0.10 0.04 41 6 0.02 -0.01 -0.05 -0.00 -0.02 0.01 0.00 -0.01 -0.01 42 6 0.02 0.02 -0.04 -0.02 -0.01 0.01 0.01 0.00 -0.00 43 6 -0.02 -0.06 -0.02 0.01 -0.03 -0.02 0.01 -0.05 -0.02 44 6 0.02 -0.01 0.04 0.03 -0.00 0.01 -0.01 -0.00 -0.00 45 6 0.02 -0.03 0.02 0.01 -0.02 0.01 0.00 -0.01 -0.02 46 1 0.01 -0.04 0.01 0.02 -0.03 0.01 0.02 -0.08 -0.05 47 1 0.02 0.19 0.09 0.01 0.14 0.06 -0.05 0.14 0.06 48 1 -0.09 0.20 0.09 -0.05 0.19 0.02 -0.06 0.23 0.11 49 1 0.03 0.21 0.07 -0.07 0.12 0.06 -0.02 0.15 0.06 50 1 -0.00 0.01 -0.03 -0.01 -0.03 0.01 0.03 -0.08 -0.05 51 6 0.03 0.01 -0.01 0.07 -0.02 -0.02 -0.10 0.03 0.04 52 6 0.02 0.02 0.05 -0.02 -0.00 -0.01 0.01 -0.00 -0.01 53 6 0.03 0.03 0.06 -0.01 -0.02 -0.01 -0.00 -0.01 -0.00 54 6 -0.02 -0.05 0.00 -0.03 0.01 0.02 0.05 -0.01 -0.02 55 6 -0.01 0.04 -0.06 -0.00 0.03 -0.01 0.00 0.01 -0.00 56 6 -0.02 0.03 -0.05 -0.02 0.02 -0.01 0.01 -0.00 -0.02 57 1 -0.04 0.01 -0.03 -0.03 0.02 -0.01 0.08 -0.02 -0.05 58 1 0.05 0.11 -0.03 0.14 0.01 -0.06 -0.14 0.06 0.06 59 1 0.03 -0.06 -0.02 0.19 -0.05 -0.02 -0.23 0.06 0.11 60 1 0.09 0.10 -0.00 0.12 -0.07 -0.06 -0.15 0.02 0.06 61 1 0.03 -0.01 0.03 -0.03 -0.01 -0.01 0.08 -0.03 -0.05 62 6 0.08 0.09 -0.05 -0.05 -0.05 0.02 -0.07 -0.07 0.04 63 6 -0.03 -0.02 0.00 0.02 0.01 0.01 0.00 0.01 -0.02 64 6 -0.01 0.00 -0.02 0.02 -0.01 0.01 -0.00 0.00 -0.00 65 6 -0.03 -0.06 0.02 0.02 0.02 -0.02 0.04 0.04 -0.02 66 6 -0.00 0.02 0.02 -0.01 0.02 0.01 0.00 -0.00 -0.00 67 6 -0.03 -0.01 0.04 0.01 0.02 0.01 0.01 0.00 -0.01 68 1 -0.00 -0.00 0.02 0.01 0.03 0.01 0.06 0.05 -0.05 69 1 0.13 0.20 -0.09 -0.12 -0.06 0.06 -0.10 -0.12 0.06 70 1 0.20 0.17 -0.11 -0.14 -0.14 0.02 -0.17 -0.17 0.11 71 1 0.14 0.18 -0.10 -0.06 -0.12 0.06 -0.12 -0.10 0.06 72 1 -0.02 -0.02 0.00 0.03 0.01 0.01 0.05 0.06 -0.05 76 77 78 A A A Frequencies -- 853.6277 855.3991 855.4643 Red. masses -- 1.2516 1.2513 1.2515 Frc consts -- 0.5374 0.5394 0.5396 IR Inten -- 0.0000 0.0268 0.0232 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 2 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 3 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 4 6 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 6 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 7 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 8 6 -0.01 0.03 -0.01 0.01 -0.03 0.01 0.00 -0.02 0.01 9 6 -0.01 0.03 -0.01 0.01 -0.03 0.01 0.00 -0.02 0.01 10 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 11 6 0.01 -0.03 0.01 -0.01 0.03 -0.01 -0.01 0.02 -0.01 12 6 0.01 -0.03 0.01 -0.01 0.03 -0.01 -0.01 0.02 -0.01 13 1 -0.05 0.19 -0.08 0.06 -0.22 0.09 0.04 -0.14 0.06 14 1 -0.05 0.18 -0.07 0.05 -0.21 0.09 0.03 -0.13 0.05 15 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 16 1 0.05 -0.17 0.07 -0.06 0.21 -0.09 -0.04 0.13 -0.06 17 1 0.05 -0.19 0.08 -0.06 0.23 -0.10 -0.04 0.14 -0.06 18 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 19 6 -0.03 0.01 -0.01 0.03 -0.01 0.01 -0.02 0.01 -0.01 20 6 -0.03 0.01 -0.01 0.03 -0.01 0.01 -0.02 0.01 -0.01 21 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 22 6 0.03 -0.01 0.01 -0.03 0.01 -0.01 0.02 -0.00 0.01 23 6 0.03 -0.01 0.01 -0.04 0.01 -0.01 0.02 -0.00 0.01 24 1 -0.19 0.05 -0.08 0.23 -0.06 0.10 -0.12 0.03 -0.05 25 1 -0.17 0.05 -0.07 0.22 -0.06 0.09 -0.12 0.03 -0.05 26 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 27 1 0.17 -0.05 0.07 -0.22 0.06 -0.09 0.12 -0.03 0.05 28 1 0.19 -0.05 0.08 -0.23 0.06 -0.10 0.13 -0.04 0.06 29 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 30 6 0.02 0.02 0.01 -0.00 -0.00 -0.00 0.03 0.03 0.02 31 6 0.02 0.02 0.01 -0.00 -0.00 -0.00 0.03 0.03 0.01 32 6 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 33 6 -0.02 -0.02 -0.01 0.00 0.00 0.00 -0.03 -0.03 -0.01 34 6 -0.02 -0.02 -0.01 0.00 0.00 0.00 -0.03 -0.03 -0.02 35 1 0.14 0.13 0.08 -0.00 -0.00 -0.00 0.19 0.19 0.11 36 1 0.13 0.12 0.07 -0.01 -0.01 -0.00 0.18 0.18 0.10 37 1 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 38 1 -0.13 -0.13 -0.07 0.00 0.00 0.00 -0.18 -0.18 -0.10 39 1 -0.14 -0.14 -0.08 0.01 0.01 0.01 -0.19 -0.19 -0.11 40 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 41 6 0.01 -0.03 -0.01 0.01 -0.03 -0.01 0.00 -0.02 -0.01 42 6 0.01 -0.03 -0.01 0.01 -0.03 -0.01 0.00 -0.02 -0.01 43 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 44 6 -0.01 0.03 0.01 -0.01 0.03 0.01 -0.01 0.02 0.01 45 6 -0.01 0.03 0.01 -0.01 0.03 0.01 -0.01 0.02 0.01 46 1 0.05 -0.19 -0.08 0.06 -0.22 -0.09 0.04 -0.14 -0.06 47 1 0.05 -0.18 -0.07 0.05 -0.21 -0.09 0.03 -0.13 -0.05 48 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 49 1 -0.05 0.17 0.07 -0.06 0.21 0.09 -0.04 0.13 0.06 50 1 -0.05 0.19 0.08 -0.06 0.23 0.10 -0.04 0.14 0.06 51 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 52 6 -0.03 0.01 0.01 -0.04 0.01 0.01 0.02 -0.00 -0.01 53 6 -0.03 0.01 0.01 -0.03 0.01 0.01 0.02 -0.00 -0.01 54 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 55 6 0.03 -0.01 -0.01 0.03 -0.01 -0.01 -0.02 0.01 0.01 56 6 0.03 -0.01 -0.01 0.03 -0.01 -0.01 -0.02 0.01 0.01 57 1 -0.19 0.05 0.08 -0.23 0.06 0.10 0.13 -0.04 -0.06 58 1 -0.17 0.05 0.07 -0.22 0.06 0.09 0.12 -0.03 -0.05 59 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 60 1 0.17 -0.05 -0.07 0.22 -0.06 -0.09 -0.12 0.03 0.05 61 1 0.19 -0.05 -0.08 0.23 -0.06 -0.10 -0.12 0.03 0.05 62 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 63 6 0.02 0.02 -0.01 0.00 0.00 -0.00 -0.03 -0.03 0.02 64 6 0.02 0.02 -0.01 0.00 0.00 -0.00 -0.03 -0.03 0.01 65 6 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 66 6 -0.02 -0.02 0.01 -0.00 -0.00 0.00 0.03 0.03 -0.01 67 6 -0.02 -0.02 0.01 -0.00 -0.00 0.00 0.03 0.03 -0.02 68 1 0.14 0.14 -0.08 0.01 0.01 -0.01 -0.19 -0.19 0.11 69 1 0.13 0.13 -0.07 0.00 0.00 -0.00 -0.18 -0.18 0.10 70 1 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 71 1 -0.13 -0.12 0.07 -0.01 -0.01 0.00 0.18 0.18 -0.10 72 1 -0.14 -0.14 0.08 -0.00 -0.00 0.00 0.19 0.19 -0.11 79 80 81 A A A Frequencies -- 858.9118 858.9266 860.6287 Red. masses -- 1.2475 1.2475 1.2457 Frc consts -- 0.5422 0.5422 0.5436 IR Inten -- 0.0000 0.0000 0.0001 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 2 6 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 3 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 4 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 5 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 6 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 7 6 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 8 6 0.01 -0.04 0.02 -0.00 0.00 -0.00 -0.01 0.03 -0.01 9 6 0.01 -0.04 0.02 0.00 0.00 -0.00 -0.01 0.03 -0.01 10 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 11 6 -0.01 0.04 -0.02 -0.00 -0.00 0.00 0.01 -0.03 0.01 12 6 -0.01 0.04 -0.02 0.00 -0.00 0.00 0.01 -0.03 0.01 13 1 0.07 -0.26 0.11 -0.00 0.01 -0.01 -0.05 0.18 -0.08 14 1 0.07 -0.25 0.11 -0.00 0.01 -0.00 -0.05 0.18 -0.08 15 1 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 16 1 -0.07 0.25 -0.11 0.00 -0.01 0.01 0.05 -0.18 0.08 17 1 -0.07 0.26 -0.11 0.00 -0.01 0.00 0.05 -0.18 0.08 18 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 19 6 -0.02 0.00 -0.01 0.03 -0.01 0.01 0.03 -0.01 0.01 20 6 -0.02 0.00 -0.01 0.03 -0.01 0.01 0.03 -0.01 0.01 21 6 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 22 6 0.02 -0.00 0.01 -0.03 0.01 -0.01 -0.03 0.01 -0.01 23 6 0.02 -0.00 0.01 -0.03 0.01 -0.01 -0.03 0.01 -0.01 24 1 -0.12 0.03 -0.05 0.23 -0.06 0.10 0.18 -0.05 0.08 25 1 -0.12 0.03 -0.05 0.22 -0.06 0.09 0.18 -0.05 0.08 26 1 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 27 1 0.12 -0.03 0.05 -0.22 0.06 -0.09 -0.18 0.05 -0.08 28 1 0.12 -0.03 0.05 -0.22 0.06 -0.10 -0.18 0.05 -0.08 29 6 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 30 6 0.02 0.01 0.01 0.02 0.02 0.01 0.02 0.02 0.01 31 6 0.02 0.01 0.01 0.02 0.02 0.01 0.02 0.02 0.01 32 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 33 6 -0.02 -0.01 -0.01 -0.02 -0.02 -0.01 -0.02 -0.02 -0.01 34 6 -0.02 -0.01 -0.01 -0.02 -0.02 -0.01 -0.02 -0.02 -0.01 35 1 0.10 0.10 0.06 0.16 0.16 0.09 0.13 0.13 0.08 36 1 0.10 0.10 0.06 0.16 0.16 0.09 0.13 0.13 0.08 37 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 38 1 -0.10 -0.10 -0.06 -0.16 -0.16 -0.09 -0.13 -0.13 -0.08 39 1 -0.10 -0.10 -0.06 -0.16 -0.16 -0.09 -0.13 -0.13 -0.08 40 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 41 6 -0.01 0.04 0.02 0.00 -0.00 -0.00 -0.01 0.03 0.01 42 6 -0.01 0.04 0.02 -0.00 -0.00 -0.00 -0.01 0.03 0.01 43 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 44 6 0.01 -0.04 -0.02 0.00 0.00 0.00 0.01 -0.03 -0.01 45 6 0.01 -0.04 -0.02 -0.00 0.00 0.00 0.01 -0.03 -0.01 46 1 -0.07 0.26 0.11 0.00 -0.01 -0.01 -0.05 0.18 0.08 47 1 -0.07 0.25 0.11 0.00 -0.01 -0.00 -0.05 0.18 0.08 48 1 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 49 1 0.07 -0.25 -0.11 -0.00 0.01 0.01 0.05 -0.18 -0.08 50 1 0.07 -0.26 -0.11 -0.00 0.01 0.00 0.05 -0.18 -0.08 51 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 52 6 -0.02 0.00 0.01 0.03 -0.01 -0.01 -0.03 0.01 0.01 53 6 -0.02 0.00 0.01 0.03 -0.01 -0.01 -0.03 0.01 0.01 54 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 55 6 0.02 -0.00 -0.01 -0.03 0.01 0.01 0.03 -0.01 -0.01 56 6 0.02 -0.00 -0.01 -0.03 0.01 0.01 0.03 -0.01 -0.01 57 1 -0.12 0.03 0.05 0.22 -0.06 -0.10 -0.18 0.05 0.08 58 1 -0.12 0.03 0.05 0.22 -0.06 -0.09 -0.18 0.05 0.08 59 1 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 60 1 0.12 -0.03 -0.05 -0.22 0.06 0.09 0.18 -0.05 -0.08 61 1 0.12 -0.03 -0.05 -0.23 0.06 0.10 0.18 -0.05 -0.08 62 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 63 6 0.02 0.01 -0.01 0.02 0.02 -0.01 -0.02 -0.02 0.01 64 6 0.02 0.01 -0.01 0.02 0.02 -0.01 -0.02 -0.02 0.01 65 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 66 6 -0.02 -0.01 0.01 -0.02 -0.02 0.01 0.02 0.02 -0.01 67 6 -0.02 -0.01 0.01 -0.02 -0.02 0.01 0.02 0.02 -0.01 68 1 0.10 0.10 -0.06 0.16 0.16 -0.09 -0.13 -0.13 0.08 69 1 0.10 0.10 -0.06 0.16 0.16 -0.09 -0.13 -0.13 0.08 70 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 71 1 -0.10 -0.10 0.06 -0.16 -0.16 0.09 0.13 0.13 -0.08 72 1 -0.10 -0.10 0.06 -0.16 -0.16 0.09 0.13 0.13 -0.08 82 83 84 A A A Frequencies -- 878.6783 878.7069 924.2828 Red. masses -- 7.0313 7.0337 1.4145 Frc consts -- 3.1985 3.1998 0.7120 IR Inten -- 0.0000 0.0000 8.7893 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.12 0.02 0.20 -0.19 0.00 0.00 -0.00 -0.01 2 6 -0.02 0.25 -0.01 0.16 0.11 0.01 0.00 0.01 -0.00 3 6 -0.25 0.01 -0.01 0.09 0.16 -0.02 0.02 0.00 0.00 4 6 -0.10 -0.12 0.02 -0.20 0.19 0.00 0.00 -0.00 0.01 5 6 0.02 -0.25 -0.01 -0.16 -0.11 0.01 0.00 0.01 0.00 6 6 0.25 -0.01 -0.01 -0.09 -0.16 -0.02 0.02 0.00 -0.00 7 6 0.06 0.01 0.00 -0.03 -0.02 0.00 0.01 -0.01 0.01 8 6 -0.03 -0.04 -0.07 0.02 0.02 0.04 -0.01 0.02 -0.01 9 6 -0.07 -0.07 -0.11 0.04 0.03 0.06 -0.00 -0.01 -0.01 10 6 0.06 0.02 -0.00 -0.03 -0.00 -0.00 0.01 -0.02 0.01 11 6 -0.09 0.02 0.11 0.04 -0.01 -0.05 -0.01 -0.00 0.01 12 6 -0.04 0.02 0.07 0.02 -0.01 -0.04 -0.01 0.02 -0.00 13 1 -0.04 0.03 0.07 0.02 0.01 -0.05 0.02 -0.10 0.05 14 1 -0.21 -0.05 0.05 0.11 0.02 -0.02 -0.01 0.00 0.00 15 1 0.06 0.00 -0.00 -0.02 -0.03 -0.00 -0.03 0.11 -0.04 16 1 -0.20 -0.07 -0.05 0.12 0.03 0.03 -0.01 -0.00 -0.01 17 1 -0.03 -0.03 -0.08 0.01 0.03 0.03 0.02 -0.10 0.04 18 6 -0.01 -0.06 0.00 -0.02 -0.03 -0.00 -0.02 0.01 -0.01 19 6 -0.02 0.04 0.07 -0.01 0.02 0.04 0.03 -0.01 0.01 20 6 -0.02 0.09 0.11 -0.02 0.05 0.06 -0.00 -0.00 -0.01 21 6 -0.02 -0.06 -0.00 -0.01 -0.04 0.00 -0.03 0.01 -0.01 22 6 0.06 0.06 -0.10 0.04 0.05 -0.07 -0.01 -0.00 0.01 23 6 0.04 0.02 -0.07 0.02 0.02 -0.04 0.03 -0.01 0.02 24 1 0.03 0.02 -0.08 0.04 0.01 -0.04 -0.17 0.04 -0.07 25 1 0.07 0.19 -0.04 0.04 0.13 -0.03 0.00 -0.01 0.01 26 1 0.00 -0.06 -0.00 -0.03 -0.03 0.00 0.19 -0.05 0.08 27 1 0.05 0.20 0.05 0.02 0.12 0.03 0.01 -0.01 0.00 28 1 -0.03 0.04 0.07 0.00 0.02 0.05 -0.17 0.05 -0.08 29 6 -0.01 -0.01 -0.00 -0.05 0.05 -0.00 -0.03 -0.03 -0.02 30 6 -0.00 0.00 -0.00 0.00 -0.05 0.08 0.04 0.04 0.02 31 6 -0.01 0.01 -0.01 0.03 -0.10 0.13 -0.00 -0.00 -0.00 32 6 0.01 0.00 0.00 -0.05 0.05 0.00 -0.04 -0.04 -0.02 33 6 -0.00 -0.00 0.00 0.10 -0.03 -0.13 -0.00 -0.00 -0.00 34 6 -0.00 -0.00 0.00 0.05 -0.00 -0.08 0.04 0.04 0.02 35 1 0.01 0.01 0.01 0.05 -0.00 -0.08 -0.21 -0.21 -0.12 36 1 -0.01 -0.00 -0.00 0.18 -0.16 -0.06 0.01 0.01 0.01 37 1 -0.02 -0.02 0.00 -0.05 0.05 0.00 0.23 0.22 0.13 38 1 -0.02 0.01 -0.01 0.16 -0.18 0.06 0.01 0.01 0.01 39 1 0.01 0.01 0.01 0.00 -0.05 0.08 -0.21 -0.21 -0.12 40 6 -0.06 -0.01 0.00 0.03 0.02 0.00 0.01 -0.01 -0.01 41 6 0.03 0.04 -0.07 -0.02 -0.02 0.04 -0.01 0.02 0.01 42 6 0.07 0.07 -0.11 -0.04 -0.03 0.06 -0.00 -0.01 0.01 43 6 -0.06 -0.02 -0.00 0.03 0.00 -0.00 0.01 -0.02 -0.01 44 6 0.09 -0.02 0.11 -0.04 0.01 -0.05 -0.01 -0.00 -0.01 45 6 0.04 -0.02 0.07 -0.02 0.01 -0.04 -0.01 0.02 0.00 46 1 0.04 -0.03 0.07 -0.02 -0.01 -0.05 0.02 -0.10 -0.05 47 1 0.21 0.05 0.05 -0.11 -0.02 -0.02 -0.01 0.00 -0.00 48 1 -0.06 -0.00 -0.00 0.02 0.03 -0.00 -0.03 0.11 0.04 49 1 0.20 0.07 -0.05 -0.12 -0.03 0.03 -0.01 -0.00 0.01 50 1 0.03 0.03 -0.08 -0.01 -0.03 0.03 0.02 -0.10 -0.04 51 6 0.01 0.06 0.00 0.02 0.03 -0.00 -0.02 0.01 0.01 52 6 -0.04 -0.02 -0.07 -0.02 -0.02 -0.04 0.03 -0.01 -0.02 53 6 -0.06 -0.06 -0.10 -0.04 -0.05 -0.07 -0.01 -0.00 -0.01 54 6 0.02 0.06 -0.00 0.01 0.04 0.00 -0.03 0.01 0.01 55 6 0.02 -0.09 0.11 0.02 -0.05 0.06 -0.00 -0.00 0.01 56 6 0.02 -0.04 0.07 0.01 -0.02 0.04 0.03 -0.01 -0.01 57 1 0.03 -0.04 0.07 -0.00 -0.02 0.05 -0.17 0.05 0.08 58 1 -0.05 -0.20 0.05 -0.02 -0.12 0.03 0.01 -0.01 -0.00 59 1 -0.00 0.06 -0.00 0.03 0.03 0.00 0.19 -0.05 -0.08 60 1 -0.07 -0.19 -0.04 -0.04 -0.13 -0.03 0.00 -0.01 -0.01 61 1 -0.03 -0.02 -0.08 -0.04 -0.01 -0.04 -0.17 0.04 0.07 62 6 0.01 0.01 -0.00 0.05 -0.05 -0.00 -0.03 -0.03 0.02 63 6 0.00 0.00 0.00 -0.05 0.00 -0.08 0.04 0.04 -0.02 64 6 0.00 0.00 0.00 -0.10 0.03 -0.13 -0.00 -0.00 0.00 65 6 -0.01 -0.00 0.00 0.05 -0.05 0.00 -0.04 -0.04 0.02 66 6 0.01 -0.01 -0.01 -0.03 0.10 0.13 -0.00 -0.00 0.00 67 6 0.00 -0.00 -0.00 -0.00 0.05 0.08 0.04 0.04 -0.02 68 1 -0.01 -0.01 0.01 -0.00 0.05 0.08 -0.21 -0.21 0.12 69 1 0.02 -0.01 -0.01 -0.16 0.18 0.06 0.01 0.01 -0.01 70 1 0.02 0.02 0.00 0.05 -0.05 0.00 0.23 0.22 -0.13 71 1 0.01 0.00 -0.00 -0.18 0.16 -0.06 0.01 0.01 -0.01 72 1 -0.01 -0.01 0.01 -0.05 0.00 -0.08 -0.21 -0.21 0.12 85 86 87 A A A Frequencies -- 924.3271 927.6628 927.8224 Red. masses -- 1.4145 1.3970 1.3970 Frc consts -- 0.7120 0.7083 0.7086 IR Inten -- 8.8592 0.0004 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.00 0.01 0.01 0.01 -0.00 0.00 -0.00 2 6 0.00 0.01 0.01 -0.00 0.00 -0.01 -0.01 0.00 -0.01 3 6 -0.01 -0.00 0.01 -0.00 0.00 -0.01 0.00 -0.01 0.01 4 6 -0.01 0.01 0.00 -0.01 -0.01 0.01 0.00 -0.00 -0.00 5 6 0.00 0.01 -0.01 0.00 -0.00 -0.01 0.01 -0.00 -0.01 6 6 -0.01 -0.00 -0.01 0.00 -0.00 -0.01 -0.00 0.01 0.01 7 6 0.01 -0.03 0.01 0.00 -0.02 0.01 -0.01 0.03 -0.01 8 6 -0.01 0.05 -0.02 -0.01 0.02 -0.01 0.01 -0.04 0.02 9 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 10 6 0.01 -0.05 0.02 0.01 -0.03 0.01 -0.01 0.05 -0.02 11 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 12 6 -0.01 0.05 -0.02 -0.01 0.02 -0.01 0.01 -0.04 0.02 13 1 0.07 -0.26 0.11 0.04 -0.13 0.06 -0.07 0.25 -0.11 14 1 0.00 0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 15 1 -0.08 0.29 -0.12 -0.04 0.15 -0.06 0.07 -0.27 0.12 16 1 0.00 0.02 -0.01 -0.00 0.00 -0.00 -0.00 -0.01 0.00 17 1 0.07 -0.26 0.11 0.04 -0.14 0.06 -0.06 0.25 -0.10 18 6 0.03 -0.00 0.01 0.02 -0.00 0.01 0.03 -0.01 0.01 19 6 -0.04 0.01 -0.02 -0.03 0.01 -0.01 -0.04 0.01 -0.02 20 6 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.04 -0.01 0.02 0.03 -0.01 0.01 0.05 -0.01 0.02 22 6 0.00 -0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 23 6 -0.04 0.01 -0.01 -0.03 0.01 -0.01 -0.04 0.01 -0.02 24 1 0.22 -0.06 0.10 0.14 -0.04 0.06 0.24 -0.06 0.10 25 1 -0.02 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.00 -0.00 26 1 -0.24 0.07 -0.10 -0.16 0.04 -0.07 -0.27 0.07 -0.11 27 1 -0.01 -0.01 -0.01 -0.00 0.00 0.00 -0.00 0.00 -0.00 28 1 0.22 -0.06 0.09 0.14 -0.04 0.06 0.24 -0.07 0.10 29 6 -0.01 0.00 -0.00 -0.03 -0.03 -0.02 0.00 0.00 0.00 30 6 0.01 0.00 0.01 0.04 0.04 0.02 -0.00 -0.00 -0.00 31 6 0.00 -0.01 0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.00 32 6 -0.01 -0.00 -0.00 -0.04 -0.04 -0.02 0.00 0.00 0.00 33 6 0.01 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 34 6 0.01 0.01 -0.00 0.04 0.04 0.02 -0.00 -0.00 -0.00 35 1 -0.03 -0.03 -0.03 -0.21 -0.21 -0.12 0.00 0.00 0.00 36 1 0.01 -0.01 -0.00 0.01 0.00 0.00 0.00 0.00 0.00 37 1 0.03 0.04 0.02 0.23 0.23 0.13 -0.00 -0.00 -0.00 38 1 0.01 -0.01 0.00 0.00 0.01 0.00 -0.00 -0.00 -0.00 39 1 -0.03 -0.03 -0.01 -0.21 -0.21 -0.12 0.00 0.00 0.00 40 6 0.01 -0.03 -0.01 -0.00 0.02 0.01 0.01 -0.03 -0.01 41 6 -0.01 0.05 0.02 0.01 -0.02 -0.01 -0.01 0.04 0.02 42 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 43 6 0.01 -0.05 -0.02 -0.01 0.03 0.01 0.01 -0.05 -0.02 44 6 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 45 6 -0.01 0.05 0.02 0.01 -0.02 -0.01 -0.01 0.04 0.02 46 1 0.07 -0.26 -0.11 -0.04 0.13 0.06 0.07 -0.25 -0.11 47 1 0.00 0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 48 1 -0.08 0.29 0.12 0.04 -0.15 -0.06 -0.07 0.27 0.12 49 1 0.00 0.02 0.01 0.00 -0.00 -0.00 0.00 0.01 0.00 50 1 0.07 -0.26 -0.12 -0.04 0.14 0.06 0.06 -0.25 -0.10 51 6 0.03 -0.00 -0.01 -0.02 0.00 0.01 -0.03 0.01 0.01 52 6 -0.04 0.01 0.01 0.03 -0.01 -0.01 0.04 -0.01 -0.02 53 6 0.00 -0.00 -0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 54 6 0.04 -0.01 -0.02 -0.03 0.01 0.01 -0.05 0.01 0.02 55 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 56 6 -0.04 0.01 0.02 0.03 -0.01 -0.01 0.04 -0.01 -0.02 57 1 0.22 -0.06 -0.09 -0.14 0.04 0.06 -0.24 0.07 0.10 58 1 -0.01 -0.01 0.01 0.00 -0.00 0.00 0.00 -0.00 -0.00 59 1 -0.24 0.07 0.10 0.16 -0.04 -0.07 0.27 -0.07 -0.11 60 1 -0.02 -0.00 0.00 0.00 -0.00 -0.00 0.01 0.00 -0.00 61 1 0.22 -0.06 -0.10 -0.14 0.04 0.06 -0.24 0.06 0.10 62 6 -0.01 0.00 0.00 0.03 0.03 -0.02 -0.00 -0.00 0.00 63 6 0.01 0.01 0.00 -0.04 -0.04 0.02 0.00 0.00 0.00 64 6 0.01 -0.00 0.01 0.00 0.00 -0.00 0.00 0.00 0.00 65 6 -0.01 -0.00 0.00 0.04 0.04 -0.02 -0.00 -0.00 0.00 66 6 0.00 -0.01 -0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.00 67 6 0.01 0.00 -0.01 -0.04 -0.04 0.02 0.00 0.00 -0.00 68 1 -0.03 -0.03 0.01 0.21 0.21 -0.12 -0.00 -0.00 0.00 69 1 0.01 -0.01 -0.00 -0.00 -0.01 0.00 0.00 0.00 -0.00 70 1 0.03 0.04 -0.02 -0.23 -0.23 0.13 0.00 0.00 -0.00 71 1 0.01 -0.01 0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 72 1 -0.03 -0.03 0.03 0.21 0.21 -0.12 -0.00 -0.00 0.00 88 89 90 A A A Frequencies -- 928.6752 932.7425 961.1383 Red. masses -- 1.3976 1.6237 1.3549 Frc consts -- 0.7102 0.8323 0.7375 IR Inten -- 0.0043 4.1075 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.01 0.03 0.03 -0.00 -0.00 0.00 -0.00 2 6 -0.01 0.00 -0.01 0.04 -0.01 -0.00 0.00 0.00 0.00 3 6 0.00 -0.01 0.01 0.01 -0.04 -0.00 0.00 0.00 -0.00 4 6 0.01 0.01 -0.01 -0.03 -0.03 -0.00 0.00 -0.00 -0.00 5 6 -0.01 0.00 0.01 -0.04 0.01 -0.00 -0.00 -0.00 0.00 6 6 0.00 -0.01 -0.01 -0.01 0.04 -0.00 -0.00 -0.00 -0.00 7 6 0.01 -0.03 0.01 0.01 -0.04 0.02 -0.00 -0.00 0.00 8 6 -0.01 0.04 -0.01 -0.01 0.04 -0.02 0.01 -0.03 0.02 9 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.03 -0.01 10 6 0.01 -0.04 0.02 0.01 -0.03 0.02 0.00 0.00 0.00 11 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 -0.03 0.01 12 6 -0.01 0.04 -0.01 -0.01 0.04 -0.02 -0.01 0.03 -0.02 13 1 0.06 -0.20 0.09 0.05 -0.20 0.08 0.05 -0.17 0.07 14 1 -0.00 -0.00 0.00 0.01 -0.00 0.00 -0.05 0.19 -0.08 15 1 -0.06 0.22 -0.10 -0.06 0.22 -0.08 0.00 0.00 -0.00 16 1 0.00 0.00 -0.00 -0.01 -0.00 0.00 0.05 -0.19 0.08 17 1 0.05 -0.20 0.09 0.05 -0.21 0.08 -0.05 0.17 -0.07 18 6 -0.03 0.01 -0.01 0.04 -0.01 0.02 -0.00 -0.00 -0.00 19 6 0.04 -0.01 0.01 -0.04 0.01 -0.02 0.03 -0.01 0.02 20 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.03 0.01 -0.01 21 6 -0.04 0.01 -0.02 0.03 -0.01 0.02 0.00 0.00 -0.00 22 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.03 -0.01 0.01 23 6 0.04 -0.01 0.01 -0.04 0.01 -0.02 -0.03 0.01 -0.02 24 1 -0.20 0.05 -0.09 0.20 -0.06 0.08 0.17 -0.05 0.07 25 1 0.00 0.00 0.00 0.00 0.01 0.00 -0.19 0.05 -0.08 26 1 0.22 -0.06 0.10 -0.21 0.06 -0.08 0.00 0.00 0.00 27 1 -0.00 -0.00 -0.00 0.00 -0.01 0.00 0.19 -0.05 0.08 28 1 -0.20 0.06 -0.09 0.20 -0.06 0.08 -0.17 0.05 -0.07 29 6 0.02 0.02 0.01 0.03 0.03 0.02 0.00 -0.00 0.00 30 6 -0.03 -0.03 -0.01 -0.03 -0.03 -0.02 -0.02 -0.02 -0.02 31 6 0.00 -0.00 0.00 0.00 0.00 -0.00 0.02 0.02 0.01 32 6 0.03 0.03 0.01 0.02 0.02 0.02 -0.00 0.00 0.00 33 6 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.02 -0.02 -0.01 34 6 -0.03 -0.03 -0.01 -0.03 -0.03 -0.02 0.02 0.02 0.02 35 1 0.14 0.14 0.08 0.15 0.15 0.08 -0.13 -0.13 -0.07 36 1 -0.00 0.00 -0.00 0.01 -0.00 0.00 0.14 0.14 0.08 37 1 -0.16 -0.16 -0.09 -0.15 -0.15 -0.08 -0.00 0.00 0.00 38 1 0.00 -0.00 -0.00 -0.00 0.01 0.00 -0.14 -0.14 -0.08 39 1 0.14 0.14 0.08 0.15 0.15 0.08 0.13 0.12 0.07 40 6 0.01 -0.03 -0.01 -0.01 0.04 0.02 0.00 0.00 0.00 41 6 -0.01 0.04 0.01 0.01 -0.04 -0.02 -0.01 0.03 0.02 42 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.01 -0.03 -0.01 43 6 0.01 -0.04 -0.02 -0.01 0.03 0.02 -0.00 -0.00 0.00 44 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.03 0.01 45 6 -0.01 0.04 0.01 0.01 -0.04 -0.02 0.01 -0.03 -0.02 46 1 0.06 -0.20 -0.09 -0.05 0.20 0.08 -0.05 0.17 0.07 47 1 -0.00 -0.00 -0.00 -0.01 0.00 0.00 0.05 -0.19 -0.08 48 1 -0.06 0.22 0.10 0.06 -0.22 -0.08 -0.00 -0.00 -0.00 49 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.05 0.19 0.08 50 1 0.05 -0.20 -0.09 -0.05 0.21 0.08 0.05 -0.17 -0.07 51 6 -0.03 0.01 0.01 -0.04 0.01 0.02 0.00 0.00 -0.00 52 6 0.04 -0.01 -0.01 0.04 -0.01 -0.02 0.03 -0.01 -0.02 53 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.03 0.01 0.01 54 6 -0.04 0.01 0.02 -0.03 0.01 0.02 -0.00 -0.00 -0.00 55 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.03 -0.01 -0.01 56 6 0.04 -0.01 -0.01 0.04 -0.01 -0.02 -0.03 0.01 0.02 57 1 -0.20 0.06 0.09 -0.20 0.06 0.08 0.17 -0.05 -0.07 58 1 -0.00 -0.00 0.00 -0.00 0.01 0.00 -0.19 0.05 0.08 59 1 0.22 -0.06 -0.10 0.21 -0.06 -0.08 -0.00 -0.00 0.00 60 1 0.00 0.00 -0.00 -0.00 -0.01 0.00 0.19 -0.05 -0.08 61 1 -0.20 0.05 0.09 -0.20 0.06 0.08 -0.17 0.05 0.07 62 6 0.02 0.02 -0.01 -0.03 -0.03 0.02 -0.00 0.00 0.00 63 6 -0.03 -0.03 0.01 0.03 0.03 -0.02 -0.02 -0.02 0.02 64 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.03 0.02 -0.01 65 6 0.03 0.03 -0.01 -0.02 -0.02 0.02 0.00 -0.00 0.00 66 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.02 -0.02 0.01 67 6 -0.03 -0.03 0.01 0.03 0.03 -0.02 0.02 0.02 -0.02 68 1 0.14 0.14 -0.08 -0.15 -0.15 0.08 -0.13 -0.12 0.07 69 1 0.00 -0.00 0.00 0.00 -0.01 0.00 0.14 0.14 -0.08 70 1 -0.16 -0.16 0.09 0.15 0.15 -0.08 0.00 -0.00 0.00 71 1 -0.00 0.00 0.00 -0.01 0.00 0.00 -0.14 -0.14 0.08 72 1 0.14 0.14 -0.08 -0.15 -0.15 0.08 0.13 0.13 -0.07 91 92 93 A A A Frequencies -- 962.1188 962.1298 964.2253 Red. masses -- 1.3521 1.3520 1.3467 Frc consts -- 0.7374 0.7374 0.7377 IR Inten -- 0.0011 0.0028 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 2 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 3 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 4 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 5 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 6 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 7 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 8 6 -0.01 0.04 -0.02 0.00 -0.02 0.01 0.01 -0.03 0.01 9 6 0.01 -0.04 0.02 -0.01 0.02 -0.01 -0.01 0.03 -0.01 10 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 11 6 -0.01 0.04 -0.02 0.01 -0.02 0.01 0.01 -0.03 0.01 12 6 0.01 -0.04 0.02 -0.01 0.02 -0.01 -0.01 0.03 -0.01 13 1 -0.06 0.22 -0.09 0.03 -0.11 0.05 0.04 -0.15 0.06 14 1 0.06 -0.23 0.09 -0.03 0.12 -0.05 -0.04 0.15 -0.06 15 1 -0.00 -0.00 0.00 0.00 0.01 -0.00 0.00 0.00 -0.00 16 1 -0.06 0.24 -0.10 0.03 -0.12 0.05 0.04 -0.15 0.06 17 1 0.06 -0.22 0.09 -0.03 0.11 -0.04 -0.04 0.15 -0.06 18 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 19 6 -0.04 0.01 -0.02 -0.02 0.01 -0.01 0.02 -0.01 0.01 20 6 0.04 -0.01 0.02 0.02 -0.01 0.01 -0.02 0.00 -0.01 21 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 22 6 -0.04 0.01 -0.02 -0.02 0.01 -0.01 0.02 -0.01 0.01 23 6 0.04 -0.01 0.02 0.02 -0.00 0.01 -0.02 0.00 -0.01 24 1 -0.21 0.06 -0.09 -0.13 0.04 -0.05 0.11 -0.03 0.05 25 1 0.22 -0.06 0.09 0.14 -0.04 0.06 -0.11 0.03 -0.04 26 1 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 27 1 -0.22 0.06 -0.09 -0.14 0.04 -0.06 0.11 -0.03 0.04 28 1 0.21 -0.06 0.08 0.13 -0.04 0.06 -0.10 0.03 -0.04 29 6 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 30 6 -0.00 -0.00 -0.00 0.03 0.03 0.02 0.03 0.03 0.02 31 6 0.00 0.00 0.00 -0.03 -0.03 -0.02 -0.03 -0.03 -0.02 32 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 33 6 -0.00 -0.00 -0.00 0.03 0.03 0.02 0.03 0.03 0.02 34 6 0.00 0.00 0.00 -0.03 -0.03 -0.02 -0.03 -0.03 -0.02 35 1 -0.01 -0.01 -0.01 0.18 0.18 0.10 0.19 0.18 0.10 36 1 0.01 0.01 0.01 -0.19 -0.19 -0.11 -0.19 -0.19 -0.11 37 1 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 38 1 -0.01 -0.01 -0.00 0.20 0.19 0.11 0.19 0.19 0.11 39 1 0.01 0.01 0.00 -0.18 -0.18 -0.10 -0.18 -0.18 -0.10 40 6 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 41 6 -0.01 0.04 0.02 0.00 -0.02 -0.01 -0.01 0.03 0.01 42 6 0.01 -0.04 -0.02 -0.01 0.02 0.01 0.01 -0.03 -0.01 43 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 44 6 -0.01 0.04 0.02 0.01 -0.02 -0.01 -0.01 0.03 0.01 45 6 0.01 -0.04 -0.02 -0.01 0.02 0.01 0.01 -0.03 -0.01 46 1 -0.06 0.22 0.09 0.03 -0.12 -0.05 -0.04 0.15 0.06 47 1 0.06 -0.23 -0.09 -0.03 0.12 0.05 0.04 -0.15 -0.06 48 1 -0.00 -0.00 -0.00 0.00 0.01 0.00 -0.00 -0.00 -0.00 49 1 -0.06 0.24 0.10 0.03 -0.12 -0.05 -0.04 0.15 0.06 50 1 0.06 -0.22 -0.09 -0.03 0.11 0.04 0.04 -0.15 -0.06 51 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 52 6 0.04 -0.01 -0.02 0.02 -0.00 -0.01 0.02 -0.00 -0.01 53 6 -0.04 0.01 0.02 -0.02 0.01 0.01 -0.02 0.01 0.01 54 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 55 6 0.04 -0.01 -0.02 0.02 -0.01 -0.01 0.02 -0.00 -0.01 56 6 -0.04 0.01 0.02 -0.02 0.01 0.01 -0.02 0.01 0.01 57 1 0.21 -0.06 -0.08 0.13 -0.04 -0.06 0.10 -0.03 -0.04 58 1 -0.22 0.06 0.09 -0.14 0.04 0.06 -0.11 0.03 0.04 59 1 -0.00 -0.00 0.00 -0.01 -0.00 0.00 0.00 -0.00 0.00 60 1 0.22 -0.06 -0.09 0.14 -0.04 -0.06 0.11 -0.03 -0.04 61 1 -0.21 0.06 0.09 -0.13 0.04 0.05 -0.11 0.03 0.05 62 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 63 6 0.00 0.00 -0.00 -0.03 -0.03 0.02 0.03 0.03 -0.02 64 6 -0.00 -0.00 0.00 0.03 0.03 -0.02 -0.03 -0.03 0.02 65 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 66 6 0.00 0.00 -0.00 -0.03 -0.03 0.02 0.03 0.03 -0.02 67 6 -0.00 -0.00 0.00 0.03 0.03 -0.02 -0.03 -0.03 0.02 68 1 0.01 0.01 -0.00 -0.18 -0.18 0.10 0.18 0.18 -0.10 69 1 -0.01 -0.01 0.00 0.20 0.19 -0.11 -0.19 -0.19 0.11 70 1 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 71 1 0.01 0.01 -0.01 -0.19 -0.19 0.11 0.19 0.19 -0.11 72 1 -0.01 -0.01 0.01 0.18 0.18 -0.10 -0.18 -0.18 0.10 94 95 96 A A A Frequencies -- 964.2625 965.4075 989.9841 Red. masses -- 1.3466 1.3447 1.2431 Frc consts -- 0.7377 0.7384 0.7178 IR Inten -- 0.0001 0.0002 0.3102 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 2 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 3 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 4 6 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 5 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 6 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 7 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 8 6 -0.01 0.04 -0.02 -0.01 0.03 -0.01 -0.00 0.01 -0.01 9 6 0.01 -0.04 0.02 0.01 -0.03 0.02 0.01 -0.03 0.01 10 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.03 -0.01 11 6 -0.01 0.04 -0.02 -0.01 0.03 -0.01 0.01 -0.03 0.01 12 6 0.01 -0.04 0.02 0.01 -0.03 0.01 -0.00 0.01 -0.01 13 1 -0.06 0.21 -0.09 -0.05 0.18 -0.08 0.03 -0.11 0.05 14 1 0.05 -0.21 0.09 0.05 -0.18 0.07 -0.05 0.20 -0.08 15 1 0.00 -0.01 0.00 0.00 -0.00 0.00 0.06 -0.21 0.09 16 1 -0.06 0.21 -0.09 -0.05 0.18 -0.07 -0.05 0.19 -0.08 17 1 0.05 -0.20 0.08 0.05 -0.18 0.08 0.03 -0.11 0.05 18 6 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 19 6 0.04 -0.01 0.02 0.03 -0.01 0.01 -0.01 0.00 -0.01 20 6 -0.04 0.01 -0.02 -0.03 0.01 -0.01 0.03 -0.01 0.01 21 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.03 0.01 -0.01 22 6 0.04 -0.01 0.02 0.03 -0.01 0.02 0.03 -0.01 0.01 23 6 -0.04 0.01 -0.02 -0.03 0.01 -0.01 -0.01 0.00 -0.01 24 1 0.23 -0.06 0.09 0.18 -0.05 0.08 0.10 -0.03 0.04 25 1 -0.24 0.06 -0.10 -0.18 0.05 -0.07 -0.19 0.05 -0.08 26 1 0.00 0.00 0.00 0.00 -0.00 0.00 0.21 -0.06 0.09 27 1 0.23 -0.06 0.10 0.18 -0.05 0.07 -0.19 0.05 -0.08 28 1 -0.23 0.06 -0.10 -0.18 0.05 -0.08 0.11 -0.03 0.05 29 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 30 6 0.00 0.00 0.00 0.02 0.02 0.01 -0.01 -0.01 -0.01 31 6 -0.00 -0.00 -0.00 -0.02 -0.02 -0.01 0.02 0.02 0.01 32 6 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.02 -0.02 -0.01 33 6 0.00 0.00 0.00 0.02 0.02 0.01 0.02 0.02 0.01 34 6 -0.00 -0.00 -0.00 -0.02 -0.02 -0.01 -0.01 -0.01 -0.01 35 1 0.02 0.02 0.01 0.13 0.13 0.08 0.07 0.07 0.04 36 1 -0.02 -0.02 -0.01 -0.13 -0.13 -0.07 -0.12 -0.13 -0.07 37 1 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.14 0.14 0.08 38 1 0.02 0.02 0.01 0.13 0.13 0.07 -0.13 -0.12 -0.07 39 1 -0.02 -0.02 -0.01 -0.13 -0.13 -0.08 0.07 0.07 0.04 40 6 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 41 6 0.01 -0.04 -0.02 -0.01 0.03 0.01 0.00 -0.01 -0.01 42 6 -0.01 0.04 0.02 0.01 -0.03 -0.02 -0.01 0.03 0.01 43 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.03 -0.01 44 6 0.01 -0.04 -0.02 -0.01 0.03 0.01 -0.01 0.03 0.01 45 6 -0.01 0.04 0.02 0.01 -0.03 -0.01 0.00 -0.01 -0.01 46 1 0.06 -0.21 -0.09 -0.05 0.18 0.08 -0.03 0.11 0.05 47 1 -0.05 0.21 0.09 0.05 -0.18 -0.07 0.05 -0.20 -0.08 48 1 -0.00 0.01 0.00 0.00 -0.00 -0.00 -0.06 0.21 0.09 49 1 0.06 -0.21 -0.09 -0.05 0.18 0.07 0.05 -0.19 -0.08 50 1 -0.05 0.20 0.08 0.05 -0.18 -0.08 -0.03 0.11 0.05 51 6 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 52 6 0.04 -0.01 -0.02 -0.03 0.01 0.01 0.01 -0.00 -0.01 53 6 -0.04 0.01 0.02 0.03 -0.01 -0.02 -0.03 0.01 0.01 54 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.03 -0.01 -0.01 55 6 0.04 -0.01 -0.02 -0.03 0.01 0.01 -0.03 0.01 0.01 56 6 -0.04 0.01 0.02 0.03 -0.01 -0.01 0.01 -0.00 -0.01 57 1 0.23 -0.06 -0.10 -0.18 0.05 0.08 -0.11 0.03 0.05 58 1 -0.23 0.06 0.10 0.18 -0.05 -0.07 0.19 -0.05 -0.08 59 1 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.21 0.06 0.09 60 1 0.24 -0.06 -0.10 -0.18 0.05 0.07 0.19 -0.05 -0.08 61 1 -0.23 0.06 0.09 0.18 -0.05 -0.08 -0.10 0.03 0.04 62 6 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 63 6 0.00 0.00 -0.00 -0.02 -0.02 0.01 0.01 0.01 -0.01 64 6 -0.00 -0.00 0.00 0.02 0.02 -0.01 -0.02 -0.02 0.01 65 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.02 0.02 -0.01 66 6 0.00 0.00 -0.00 -0.02 -0.02 0.01 -0.02 -0.02 0.01 67 6 -0.00 -0.00 0.00 0.02 0.02 -0.01 0.01 0.01 -0.01 68 1 0.02 0.02 -0.01 -0.13 -0.13 0.08 -0.07 -0.07 0.04 69 1 -0.02 -0.02 0.01 0.13 0.13 -0.07 0.13 0.12 -0.07 70 1 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.14 -0.14 0.08 71 1 0.02 0.02 -0.01 -0.13 -0.13 0.07 0.12 0.13 -0.07 72 1 -0.02 -0.02 0.01 0.13 0.13 -0.08 -0.07 -0.07 0.04 97 98 99 A A A Frequencies -- 990.1873 990.2741 991.0205 Red. masses -- 1.2404 1.2404 1.2379 Frc consts -- 0.7165 0.7167 0.7163 IR Inten -- 1.3015 1.2772 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 2 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 3 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 4 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 5 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 6 6 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 7 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 8 6 0.00 -0.02 0.01 0.00 -0.01 0.00 -0.00 0.02 -0.01 9 6 -0.01 0.03 -0.02 -0.00 0.02 -0.01 0.01 -0.03 0.01 10 6 0.01 -0.04 0.02 0.01 -0.02 0.01 -0.01 0.04 -0.02 11 6 -0.01 0.04 -0.01 -0.00 0.02 -0.01 0.01 -0.03 0.01 12 6 0.00 -0.02 0.01 0.00 -0.01 0.00 -0.00 0.02 -0.01 13 1 -0.03 0.13 -0.06 -0.02 0.07 -0.03 0.04 -0.14 0.06 14 1 0.06 -0.24 0.10 0.04 -0.13 0.05 -0.06 0.23 -0.10 15 1 -0.07 0.26 -0.11 -0.04 0.14 -0.06 0.06 -0.25 0.10 16 1 0.06 -0.23 0.10 0.04 -0.13 0.05 -0.06 0.23 -0.10 17 1 -0.03 0.13 -0.06 -0.02 0.07 -0.03 0.03 -0.13 0.06 18 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 19 6 0.01 -0.00 0.01 -0.01 0.00 -0.00 0.02 -0.00 0.01 20 6 -0.03 0.01 -0.01 0.02 -0.01 0.01 -0.03 0.01 -0.01 21 6 0.04 -0.01 0.02 -0.02 0.01 -0.01 0.04 -0.01 0.02 22 6 -0.03 0.01 -0.01 0.02 -0.01 0.01 -0.03 0.01 -0.01 23 6 0.01 -0.00 0.01 -0.01 0.00 -0.00 0.02 -0.00 0.01 24 1 -0.12 0.03 -0.05 0.08 -0.02 0.03 -0.13 0.03 -0.05 25 1 0.22 -0.06 0.09 -0.15 0.04 -0.06 0.22 -0.06 0.09 26 1 -0.24 0.07 -0.10 0.16 -0.04 0.07 -0.24 0.06 -0.10 27 1 0.22 -0.06 0.09 -0.15 0.04 -0.06 0.22 -0.06 0.09 28 1 -0.12 0.03 -0.05 0.08 -0.02 0.04 -0.13 0.04 -0.06 29 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 30 6 -0.00 -0.00 -0.00 -0.01 -0.01 -0.01 0.00 0.00 -0.00 31 6 0.00 0.00 -0.00 0.03 0.03 0.02 -0.00 -0.00 -0.00 32 6 -0.00 -0.00 -0.00 -0.03 -0.03 -0.02 0.00 0.00 0.00 33 6 -0.00 0.00 0.00 0.03 0.03 0.02 -0.00 -0.00 -0.00 34 6 -0.00 -0.00 0.00 -0.01 -0.01 -0.01 0.00 0.00 0.00 35 1 0.00 0.00 0.00 0.10 0.10 0.06 -0.00 -0.00 -0.00 36 1 -0.01 -0.01 -0.00 -0.19 -0.18 -0.11 0.01 0.01 0.01 37 1 0.01 0.01 0.00 0.20 0.20 0.11 -0.01 -0.01 -0.01 38 1 -0.01 -0.01 -0.01 -0.19 -0.18 -0.11 0.01 0.01 0.01 39 1 0.00 0.00 0.00 0.10 0.10 0.06 -0.01 -0.01 -0.00 40 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 41 6 0.00 -0.02 -0.01 0.00 -0.01 -0.00 0.00 -0.02 -0.01 42 6 -0.01 0.03 0.02 -0.00 0.02 0.01 -0.01 0.03 0.01 43 6 0.01 -0.04 -0.02 0.01 -0.02 -0.01 0.01 -0.04 -0.02 44 6 -0.01 0.04 0.01 -0.00 0.02 0.01 -0.01 0.03 0.01 45 6 0.00 -0.02 -0.01 0.00 -0.01 -0.00 0.00 -0.02 -0.01 46 1 -0.03 0.13 0.06 -0.02 0.07 0.03 -0.04 0.14 0.06 47 1 0.06 -0.24 -0.10 0.04 -0.13 -0.05 0.06 -0.23 -0.10 48 1 -0.07 0.26 0.11 -0.04 0.14 0.06 -0.06 0.25 0.10 49 1 0.06 -0.23 -0.10 0.04 -0.13 -0.06 0.06 -0.23 -0.10 50 1 -0.03 0.13 0.05 -0.02 0.07 0.03 -0.03 0.13 0.06 51 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 52 6 0.01 -0.00 -0.01 -0.01 0.00 0.00 -0.02 0.00 0.01 53 6 -0.03 0.01 0.01 0.02 -0.01 -0.01 0.03 -0.01 -0.01 54 6 0.04 -0.01 -0.02 -0.02 0.01 0.01 -0.04 0.01 0.02 55 6 -0.03 0.01 0.01 0.02 -0.01 -0.01 0.03 -0.01 -0.01 56 6 0.01 -0.00 -0.01 -0.01 0.00 0.00 -0.02 0.00 0.01 57 1 -0.12 0.03 0.05 0.08 -0.02 -0.04 0.13 -0.04 -0.06 58 1 0.22 -0.06 -0.09 -0.15 0.04 0.06 -0.22 0.06 0.09 59 1 -0.24 0.07 0.10 0.16 -0.04 -0.07 0.24 -0.06 -0.10 60 1 0.22 -0.06 -0.09 -0.15 0.04 0.06 -0.22 0.06 0.09 61 1 -0.12 0.03 0.05 0.08 -0.02 -0.03 0.13 -0.03 -0.05 62 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 63 6 -0.00 -0.00 -0.00 -0.01 -0.01 0.01 -0.00 -0.00 0.00 64 6 -0.00 0.00 -0.00 0.03 0.03 -0.02 0.00 0.00 -0.00 65 6 -0.00 -0.00 0.00 -0.03 -0.03 0.02 -0.00 -0.00 0.00 66 6 0.00 0.00 0.00 0.03 0.03 -0.02 0.00 0.00 -0.00 67 6 -0.00 -0.00 0.00 -0.01 -0.01 0.01 -0.00 -0.00 -0.00 68 1 0.00 0.00 -0.00 0.10 0.10 -0.06 0.01 0.01 -0.00 69 1 -0.01 -0.01 0.01 -0.19 -0.18 0.11 -0.01 -0.01 0.00 70 1 0.01 0.01 -0.00 0.20 0.20 -0.11 0.01 0.01 -0.01 71 1 -0.01 -0.01 0.00 -0.19 -0.18 0.11 -0.01 -0.01 0.01 72 1 0.00 0.00 -0.00 0.10 0.10 -0.06 0.00 0.00 -0.00 100 101 102 A A A Frequencies -- 991.0987 991.4016 1017.6229 Red. masses -- 1.2380 1.2371 6.3973 Frc consts -- 0.7165 0.7164 3.9032 IR Inten -- 0.0007 0.0024 0.0006 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.02 0.02 0.00 2 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.03 0.00 3 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.03 0.01 -0.00 4 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.02 0.02 -0.00 5 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.01 -0.03 -0.00 6 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.03 0.01 -0.00 7 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.03 0.01 -0.00 8 6 -0.00 0.01 -0.00 0.00 -0.01 0.00 -0.09 0.03 0.13 9 6 0.00 -0.02 0.01 -0.01 0.03 -0.01 -0.02 -0.02 -0.04 10 6 -0.00 0.02 -0.01 0.01 -0.03 0.01 0.15 0.04 -0.00 11 6 0.00 -0.02 0.01 -0.01 0.03 -0.01 -0.03 0.01 0.04 12 6 -0.00 0.01 -0.00 0.00 -0.01 0.01 -0.06 -0.07 -0.13 13 1 0.02 -0.07 0.03 -0.03 0.11 -0.05 -0.04 -0.07 -0.15 14 1 -0.03 0.11 -0.05 0.05 -0.18 0.07 -0.01 0.01 0.05 15 1 0.03 -0.12 0.05 -0.05 0.19 -0.08 0.15 0.04 -0.00 16 1 -0.03 0.11 -0.05 0.05 -0.18 0.07 -0.00 -0.01 -0.05 17 1 0.02 -0.06 0.03 -0.03 0.10 -0.04 -0.07 0.04 0.15 18 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.03 -0.00 19 6 -0.01 0.00 -0.00 -0.01 0.00 -0.01 0.07 0.06 -0.13 20 6 0.02 -0.01 0.01 0.03 -0.01 0.01 -0.01 0.03 0.04 21 6 -0.02 0.01 -0.01 -0.03 0.01 -0.01 -0.04 -0.15 -0.00 22 6 0.02 -0.01 0.01 0.03 -0.01 0.01 0.02 0.02 -0.04 23 6 -0.01 0.00 -0.00 -0.01 0.00 -0.01 -0.03 0.09 0.13 24 1 0.08 -0.02 0.03 0.11 -0.03 0.05 -0.04 0.07 0.15 25 1 -0.13 0.03 -0.05 -0.18 0.05 -0.07 0.01 0.00 -0.05 26 1 0.14 -0.04 0.06 0.19 -0.05 0.08 -0.04 -0.15 -0.00 27 1 -0.13 0.04 -0.05 -0.18 0.05 -0.08 -0.01 0.01 0.05 28 1 0.08 -0.02 0.03 0.11 -0.03 0.05 0.07 0.04 -0.15 29 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.02 -0.00 30 6 0.01 0.01 0.01 0.01 0.01 0.01 0.09 -0.01 -0.13 31 6 -0.03 -0.03 -0.02 -0.02 -0.02 -0.01 0.00 -0.03 0.04 32 6 0.03 0.03 0.02 0.02 0.02 0.01 -0.11 0.11 -0.00 33 6 -0.03 -0.03 -0.02 -0.02 -0.02 -0.01 0.03 -0.00 -0.04 34 6 0.01 0.01 0.01 0.01 0.01 0.01 0.01 -0.09 0.13 35 1 -0.12 -0.11 -0.07 -0.09 -0.08 -0.05 0.00 -0.08 0.15 36 1 0.20 0.20 0.11 0.15 0.14 0.08 0.01 0.00 -0.05 37 1 -0.21 -0.21 -0.12 -0.16 -0.15 -0.09 -0.11 0.11 -0.00 38 1 0.20 0.20 0.11 0.15 0.14 0.08 -0.00 -0.01 0.05 39 1 -0.11 -0.11 -0.07 -0.08 -0.09 -0.05 0.08 -0.00 -0.15 40 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.03 0.01 0.00 41 6 0.00 -0.01 -0.00 0.00 -0.01 -0.00 -0.09 0.03 -0.13 42 6 -0.00 0.02 0.01 -0.01 0.03 0.01 -0.02 -0.02 0.04 43 6 0.00 -0.02 -0.01 0.01 -0.03 -0.01 0.15 0.04 0.00 44 6 -0.00 0.02 0.01 -0.01 0.03 0.01 -0.03 0.01 -0.04 45 6 0.00 -0.01 -0.00 0.00 -0.01 -0.01 -0.06 -0.07 0.13 46 1 -0.02 0.06 0.03 -0.03 0.11 0.05 -0.04 -0.07 0.15 47 1 0.03 -0.11 -0.05 0.05 -0.18 -0.07 -0.01 0.01 -0.05 48 1 -0.03 0.12 0.05 -0.05 0.19 0.08 0.15 0.04 0.00 49 1 0.03 -0.11 -0.05 0.05 -0.18 -0.07 -0.00 -0.01 0.05 50 1 -0.02 0.06 0.03 -0.03 0.10 0.04 -0.07 0.04 -0.15 51 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.03 0.00 52 6 0.01 -0.00 -0.00 -0.01 0.00 0.01 -0.03 0.09 -0.13 53 6 -0.02 0.01 0.01 0.03 -0.01 -0.01 0.02 0.02 0.04 54 6 0.02 -0.01 -0.01 -0.03 0.01 0.01 -0.04 -0.15 0.00 55 6 -0.02 0.01 0.01 0.03 -0.01 -0.01 -0.01 0.03 -0.04 56 6 0.01 -0.00 -0.00 -0.01 0.00 0.01 0.07 0.06 0.13 57 1 -0.08 0.02 0.03 0.11 -0.03 -0.05 0.07 0.04 0.15 58 1 0.13 -0.04 -0.05 -0.18 0.05 0.08 -0.01 0.01 -0.05 59 1 -0.14 0.04 0.06 0.19 -0.05 -0.08 -0.04 -0.15 0.00 60 1 0.13 -0.03 -0.05 -0.18 0.05 0.07 0.01 0.00 0.05 61 1 -0.08 0.02 0.03 0.10 -0.03 -0.04 -0.04 0.07 -0.15 62 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.02 0.02 0.00 63 6 -0.01 -0.01 0.01 0.01 0.01 -0.01 0.01 -0.09 -0.13 64 6 0.03 0.03 -0.02 -0.02 -0.02 0.01 0.03 -0.00 0.04 65 6 -0.03 -0.03 0.02 0.02 0.02 -0.01 -0.11 0.11 0.00 66 6 0.03 0.03 -0.02 -0.02 -0.02 0.01 0.00 -0.03 -0.04 67 6 -0.01 -0.01 0.01 0.01 0.01 -0.01 0.09 -0.01 0.13 68 1 0.11 0.11 -0.07 -0.08 -0.09 0.05 0.08 -0.00 0.15 69 1 -0.20 -0.20 0.11 0.15 0.14 -0.08 -0.00 -0.01 -0.05 70 1 0.21 0.21 -0.12 -0.15 -0.15 0.09 -0.11 0.11 0.00 71 1 -0.20 -0.20 0.11 0.15 0.14 -0.08 0.01 0.00 0.05 72 1 0.12 0.11 -0.07 -0.09 -0.08 0.05 0.00 -0.08 -0.15 103 104 105 A A A Frequencies -- 1018.3113 1018.3229 1018.7844 Red. masses -- 6.2536 6.2552 6.2276 Frc consts -- 3.8207 3.8218 3.8083 IR Inten -- 0.0000 0.0000 6.5861 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 2 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 4 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 5 6 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 6 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 7 6 -0.01 -0.00 0.00 -0.01 -0.00 0.00 0.01 0.00 -0.00 8 6 0.10 -0.04 -0.16 0.07 -0.03 -0.11 -0.11 0.05 0.17 9 6 0.01 0.01 0.03 0.00 0.01 0.02 -0.01 -0.02 -0.03 10 6 -0.18 -0.05 0.00 -0.12 -0.03 -0.00 0.19 0.05 0.00 11 6 0.01 -0.01 -0.03 0.01 -0.01 -0.02 -0.02 0.01 0.03 12 6 0.07 0.09 0.16 0.05 0.06 0.11 -0.07 -0.10 -0.17 13 1 0.05 0.08 0.18 0.03 0.06 0.12 -0.06 -0.07 -0.20 14 1 -0.01 -0.00 -0.03 -0.01 -0.01 -0.02 0.01 0.00 0.04 15 1 -0.18 -0.05 0.00 -0.12 -0.03 -0.00 0.19 0.05 0.00 16 1 -0.01 -0.00 0.03 -0.01 -0.00 0.02 0.01 0.01 -0.04 17 1 0.08 -0.05 -0.18 0.05 -0.03 -0.12 -0.08 0.04 0.20 18 6 0.00 0.01 0.00 -0.00 -0.00 0.00 0.00 0.01 0.00 19 6 -0.09 -0.07 0.17 0.05 0.04 -0.09 -0.09 -0.07 0.16 20 6 0.01 -0.01 -0.03 -0.00 0.01 0.01 0.01 -0.01 -0.03 21 6 0.05 0.19 0.00 -0.03 -0.09 0.00 0.05 0.17 0.00 22 6 -0.02 -0.01 0.03 0.01 0.00 -0.01 -0.02 -0.01 0.03 23 6 0.04 -0.11 -0.17 -0.02 0.06 0.08 0.04 -0.10 -0.16 24 1 0.05 -0.09 -0.19 -0.02 0.04 0.10 0.03 -0.08 -0.19 25 1 0.00 0.01 0.04 -0.00 -0.00 -0.02 0.01 0.01 0.04 26 1 0.05 0.19 0.00 -0.03 -0.10 0.00 0.05 0.18 -0.00 27 1 0.00 0.01 -0.04 -0.01 -0.01 0.02 0.00 0.01 -0.04 28 1 -0.09 -0.05 0.19 0.05 0.03 -0.10 -0.07 -0.05 0.19 29 6 0.00 0.00 -0.00 -0.01 0.01 0.00 0.00 0.00 0.00 30 6 -0.01 0.00 0.01 0.13 -0.02 -0.19 -0.01 0.00 0.01 31 6 0.00 0.00 -0.00 -0.00 -0.02 0.03 0.00 0.00 -0.00 32 6 0.01 -0.01 -0.00 -0.15 0.15 -0.00 0.01 -0.01 -0.00 33 6 -0.00 -0.00 0.00 0.02 0.00 -0.03 -0.00 -0.00 0.00 34 6 -0.00 0.01 -0.01 0.02 -0.13 0.19 -0.00 0.01 -0.01 35 1 -0.00 0.00 -0.01 0.00 -0.11 0.22 -0.00 0.00 -0.01 36 1 0.00 0.00 0.00 -0.01 0.01 -0.04 0.00 0.00 0.00 37 1 0.01 -0.01 -0.00 -0.16 0.16 -0.00 0.01 -0.01 -0.00 38 1 0.00 0.00 -0.00 -0.01 0.01 0.04 0.00 0.00 -0.00 39 1 -0.01 0.00 0.01 0.11 -0.00 -0.22 -0.01 0.00 0.01 40 6 0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 41 6 -0.10 0.04 -0.16 -0.07 0.03 -0.11 -0.11 0.05 -0.17 42 6 -0.01 -0.01 0.03 -0.00 -0.01 0.02 -0.01 -0.02 0.03 43 6 0.18 0.05 0.00 0.12 0.03 -0.00 0.19 0.05 -0.00 44 6 -0.01 0.01 -0.03 -0.01 0.01 -0.02 -0.02 0.01 -0.03 45 6 -0.07 -0.09 0.16 -0.05 -0.06 0.11 -0.07 -0.10 0.17 46 1 -0.05 -0.08 0.18 -0.03 -0.06 0.12 -0.06 -0.07 0.20 47 1 0.01 0.00 -0.03 0.01 0.01 -0.02 0.01 0.00 -0.04 48 1 0.18 0.05 0.00 0.12 0.03 -0.00 0.19 0.05 -0.00 49 1 0.01 0.00 0.03 0.01 0.00 0.02 0.01 0.01 0.04 50 1 -0.08 0.05 -0.18 -0.05 0.03 -0.12 -0.08 0.04 -0.20 51 6 -0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 -0.00 52 6 -0.04 0.11 -0.17 0.02 -0.06 0.08 0.04 -0.10 0.16 53 6 0.02 0.01 0.03 -0.01 -0.00 -0.01 -0.02 -0.01 -0.03 54 6 -0.05 -0.19 0.00 0.03 0.09 0.00 0.05 0.17 -0.00 55 6 -0.01 0.01 -0.03 0.00 -0.01 0.01 0.01 -0.01 0.03 56 6 0.09 0.07 0.17 -0.05 -0.04 -0.09 -0.09 -0.07 -0.16 57 1 0.09 0.05 0.19 -0.05 -0.03 -0.10 -0.07 -0.05 -0.19 58 1 -0.00 -0.01 -0.04 0.01 0.01 0.02 0.00 0.01 0.04 59 1 -0.05 -0.19 0.00 0.03 0.10 0.00 0.05 0.18 0.00 60 1 -0.00 -0.01 0.04 0.00 0.00 -0.02 0.01 0.01 -0.04 61 1 -0.05 0.09 -0.19 0.02 -0.04 0.10 0.03 -0.08 0.19 62 6 -0.00 -0.00 -0.00 0.01 -0.01 0.00 0.00 0.00 -0.00 63 6 0.00 -0.01 -0.01 -0.02 0.13 0.19 -0.00 0.01 0.01 64 6 0.00 0.00 0.00 -0.02 -0.00 -0.03 -0.00 -0.00 -0.00 65 6 -0.01 0.01 -0.00 0.15 -0.15 -0.00 0.01 -0.01 0.00 66 6 -0.00 -0.00 -0.00 0.00 0.02 0.03 0.00 0.00 0.00 67 6 0.01 -0.00 0.01 -0.13 0.02 -0.19 -0.01 0.00 -0.01 68 1 0.01 -0.00 0.01 -0.11 0.00 -0.22 -0.01 0.00 -0.01 69 1 -0.00 -0.00 -0.00 0.01 -0.01 0.04 0.00 0.00 0.00 70 1 -0.01 0.01 -0.00 0.16 -0.16 -0.00 0.01 -0.01 0.00 71 1 -0.00 -0.00 0.00 0.01 -0.01 -0.04 0.00 0.00 -0.00 72 1 0.00 -0.00 -0.01 -0.00 0.11 0.21 -0.00 0.00 0.01 106 107 108 A A A Frequencies -- 1018.7949 1019.6008 1025.9497 Red. masses -- 6.2287 6.1675 7.7400 Frc consts -- 3.8091 3.7777 4.8000 IR Inten -- 6.5850 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.00 0.01 -0.01 -0.00 -0.11 0.11 -0.00 2 6 0.00 -0.00 0.00 -0.00 -0.02 -0.00 -0.04 -0.16 0.00 3 6 0.00 -0.00 0.00 -0.02 -0.00 0.00 0.16 0.04 -0.00 4 6 0.00 -0.00 0.00 -0.01 0.01 -0.00 -0.11 0.11 0.00 5 6 0.00 -0.00 -0.00 0.00 0.02 -0.00 -0.04 -0.16 -0.00 6 6 0.00 -0.00 -0.00 0.02 0.00 0.00 0.16 0.04 0.00 7 6 0.01 0.00 0.00 0.01 0.00 0.00 0.15 0.04 -0.00 8 6 -0.06 0.02 0.08 0.09 -0.04 -0.13 0.03 -0.00 -0.04 9 6 -0.00 -0.01 -0.01 -0.00 0.01 0.01 -0.06 -0.07 -0.12 10 6 0.09 0.02 -0.00 -0.15 -0.04 0.00 -0.06 -0.01 0.00 11 6 -0.01 0.01 0.01 0.00 -0.01 -0.01 -0.08 0.03 0.12 12 6 -0.04 -0.05 -0.08 0.06 0.08 0.13 0.03 0.02 0.04 13 1 -0.03 -0.03 -0.10 0.05 0.05 0.16 0.04 0.04 0.03 14 1 0.01 -0.00 0.02 -0.02 0.00 -0.02 -0.07 0.03 0.14 15 1 0.10 0.03 -0.00 -0.15 -0.04 -0.00 -0.07 -0.02 -0.00 16 1 0.01 0.00 -0.02 -0.02 -0.01 0.02 -0.05 -0.06 -0.14 17 1 -0.04 0.02 0.10 0.07 -0.02 -0.16 0.06 -0.02 -0.03 18 6 -0.00 -0.01 -0.00 0.00 0.01 -0.00 -0.04 -0.15 -0.00 19 6 0.06 0.04 -0.10 0.08 0.06 -0.13 -0.02 -0.03 0.04 20 6 -0.01 0.01 0.02 -0.01 0.00 0.01 -0.03 0.08 0.12 21 6 -0.03 -0.11 -0.00 -0.04 -0.15 -0.00 0.02 0.06 0.00 22 6 0.01 0.00 -0.02 0.01 -0.00 -0.01 0.07 0.06 -0.12 23 6 -0.03 0.07 0.10 -0.04 0.09 0.13 0.00 -0.03 -0.04 24 1 -0.02 0.05 0.12 -0.02 0.07 0.16 0.02 -0.06 -0.03 25 1 -0.00 -0.01 -0.02 -0.01 -0.02 -0.02 0.07 0.05 -0.14 26 1 -0.03 -0.12 -0.00 -0.04 -0.15 -0.00 0.02 0.07 0.00 27 1 0.00 -0.01 0.02 0.00 -0.02 0.02 -0.03 0.07 0.14 28 1 0.04 0.03 -0.12 0.05 0.05 -0.16 -0.04 -0.04 0.03 29 6 0.01 -0.01 0.00 -0.00 0.00 -0.00 -0.11 0.11 -0.00 30 6 -0.13 0.02 0.19 -0.10 0.01 0.13 -0.03 0.01 0.04 31 6 0.00 0.02 -0.03 0.00 0.01 -0.01 0.01 -0.09 0.12 32 6 0.15 -0.15 0.00 0.11 -0.11 0.00 0.04 -0.04 0.00 33 6 -0.02 -0.00 0.03 -0.01 -0.00 0.01 0.09 -0.02 -0.12 34 6 -0.02 0.13 -0.19 -0.01 0.10 -0.13 -0.01 0.03 -0.04 35 1 -0.01 0.10 -0.22 -0.02 0.07 -0.16 -0.01 0.06 -0.03 36 1 0.01 -0.01 0.05 0.02 -0.01 0.02 0.08 -0.01 -0.14 37 1 0.16 -0.16 0.00 0.11 -0.11 0.00 0.05 -0.05 0.00 38 1 0.01 -0.01 -0.05 0.01 -0.02 -0.02 0.01 -0.08 0.14 39 1 -0.10 0.01 0.22 -0.07 0.02 0.16 -0.06 0.02 0.03 40 6 0.01 0.00 0.00 -0.01 -0.00 0.00 0.15 0.04 0.00 41 6 -0.06 0.02 -0.08 -0.09 0.04 -0.13 0.03 -0.00 0.04 42 6 -0.00 -0.01 0.01 0.00 -0.01 0.01 -0.06 -0.07 0.12 43 6 0.09 0.02 0.00 0.15 0.04 0.00 -0.06 -0.01 -0.00 44 6 -0.01 0.01 -0.01 -0.00 0.01 -0.01 -0.08 0.03 -0.12 45 6 -0.04 -0.05 0.08 -0.06 -0.08 0.13 0.03 0.02 -0.04 46 1 -0.03 -0.03 0.10 -0.05 -0.05 0.16 0.04 0.04 -0.03 47 1 0.01 -0.00 -0.02 0.02 -0.00 -0.02 -0.07 0.03 -0.14 48 1 0.10 0.03 0.00 0.15 0.04 -0.00 -0.07 -0.02 0.00 49 1 0.01 0.00 0.02 0.02 0.01 0.02 -0.05 -0.06 0.14 50 1 -0.04 0.02 -0.10 -0.07 0.02 -0.16 0.06 -0.02 0.03 51 6 -0.00 -0.01 -0.00 -0.00 -0.01 0.00 -0.04 -0.15 0.00 52 6 -0.03 0.07 -0.10 0.04 -0.09 0.13 0.00 -0.03 0.04 53 6 0.01 0.00 0.02 -0.01 0.00 -0.01 0.07 0.06 0.12 54 6 -0.03 -0.11 0.00 0.04 0.15 -0.00 0.02 0.06 -0.00 55 6 -0.01 0.01 -0.02 0.01 -0.00 0.01 -0.03 0.08 -0.12 56 6 0.06 0.04 0.10 -0.08 -0.06 -0.13 -0.02 -0.03 -0.04 57 1 0.04 0.03 0.12 -0.05 -0.05 -0.16 -0.04 -0.04 -0.03 58 1 0.00 -0.01 -0.02 -0.00 0.02 0.02 -0.03 0.07 -0.14 59 1 -0.03 -0.12 0.00 0.04 0.15 -0.00 0.02 0.07 -0.00 60 1 -0.00 -0.01 0.02 0.01 0.02 -0.02 0.07 0.05 0.14 61 1 -0.02 0.05 -0.12 0.02 -0.07 0.16 0.02 -0.06 0.03 62 6 0.01 -0.01 -0.00 0.00 -0.00 -0.00 -0.11 0.11 0.00 63 6 -0.02 0.13 0.19 0.01 -0.10 -0.13 -0.01 0.03 0.04 64 6 -0.02 -0.00 -0.03 0.01 0.00 0.01 0.09 -0.02 0.12 65 6 0.15 -0.15 -0.00 -0.11 0.11 0.00 0.04 -0.04 -0.00 66 6 0.00 0.02 0.03 -0.00 -0.01 -0.01 0.01 -0.09 -0.12 67 6 -0.13 0.02 -0.19 0.10 -0.01 0.13 -0.03 0.01 -0.04 68 1 -0.10 0.01 -0.22 0.07 -0.02 0.16 -0.06 0.02 -0.03 69 1 0.01 -0.01 0.05 -0.01 0.02 -0.02 0.01 -0.08 -0.14 70 1 0.16 -0.16 -0.00 -0.11 0.11 0.00 0.05 -0.05 -0.00 71 1 0.01 -0.01 -0.05 -0.02 0.01 0.02 0.08 -0.01 0.14 72 1 -0.01 0.10 0.22 0.02 -0.07 -0.16 -0.01 0.06 0.03 109 110 111 A A A Frequencies -- 1030.3583 1057.5671 1057.6017 Red. masses -- 7.6621 2.4294 2.4278 Frc consts -- 4.7926 1.6009 1.6000 IR Inten -- 0.0000 12.7684 12.8076 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.11 0.00 -0.00 0.00 -0.00 -0.02 -0.02 0.00 2 6 0.04 0.15 -0.00 -0.02 0.01 0.00 -0.01 0.00 0.00 3 6 0.15 0.04 0.00 -0.01 0.02 0.00 0.00 -0.01 -0.00 4 6 0.11 -0.11 0.00 -0.00 0.00 0.00 -0.02 -0.02 -0.00 5 6 -0.04 -0.15 -0.00 -0.02 0.01 -0.00 -0.01 0.00 -0.00 6 6 -0.15 -0.04 0.00 -0.01 0.02 -0.00 0.00 -0.01 0.00 7 6 -0.15 -0.04 0.00 0.01 -0.00 0.00 0.03 0.01 -0.00 8 6 -0.01 -0.00 -0.01 0.01 0.01 0.01 0.03 0.02 0.03 9 6 0.06 0.07 0.13 -0.01 -0.02 -0.05 -0.01 -0.04 -0.10 10 6 0.01 0.00 0.00 -0.04 -0.01 0.00 -0.08 -0.02 -0.00 11 6 0.09 -0.03 -0.13 -0.01 0.02 0.04 -0.03 0.03 0.10 12 6 -0.01 0.00 0.01 0.01 -0.00 -0.02 0.03 -0.00 -0.03 13 1 -0.04 0.01 0.01 0.08 -0.01 -0.04 0.19 0.01 -0.11 14 1 0.06 -0.05 -0.16 0.07 0.05 0.09 0.13 0.11 0.20 15 1 0.02 0.01 0.00 -0.04 -0.01 0.01 -0.09 -0.02 -0.00 16 1 0.03 0.07 0.16 0.07 -0.02 -0.09 0.17 -0.04 -0.20 17 1 -0.03 -0.02 -0.01 0.08 0.03 0.05 0.16 0.09 0.11 18 6 -0.04 -0.15 -0.00 -0.00 -0.02 0.00 0.01 0.02 0.00 19 6 0.00 -0.01 -0.01 0.00 -0.02 -0.02 -0.00 0.03 0.02 20 6 -0.03 0.09 0.13 -0.02 0.02 0.06 0.03 -0.03 -0.09 21 6 0.00 0.01 0.00 0.01 0.05 0.00 -0.02 -0.07 0.00 22 6 0.07 0.06 -0.13 0.03 0.01 -0.07 -0.04 -0.01 0.09 23 6 -0.00 -0.01 0.01 -0.01 -0.02 0.02 0.02 0.02 -0.03 24 1 -0.02 -0.03 0.01 -0.05 -0.12 0.07 0.08 0.14 -0.09 25 1 0.07 0.03 -0.16 0.02 -0.10 -0.13 -0.03 0.16 0.18 26 1 0.01 0.02 -0.00 0.01 0.06 0.01 -0.02 -0.08 0.01 27 1 -0.05 0.06 0.16 -0.08 -0.09 0.13 0.10 0.11 -0.18 28 1 0.01 -0.04 -0.01 0.00 -0.12 -0.07 0.02 0.17 0.10 29 6 0.11 -0.11 0.00 0.02 -0.02 -0.00 0.01 0.00 0.01 30 6 0.00 -0.01 0.01 0.01 -0.03 0.03 0.00 -0.01 -0.00 31 6 -0.02 0.09 -0.13 0.02 0.05 -0.11 0.00 0.01 -0.01 32 6 -0.01 0.01 -0.00 -0.06 0.06 -0.00 -0.01 0.01 0.00 33 6 -0.09 0.02 0.13 -0.05 -0.02 0.11 -0.00 -0.00 0.01 34 6 0.01 -0.00 -0.01 0.03 -0.01 -0.03 0.00 -0.00 -0.01 35 1 0.04 -0.01 -0.01 0.17 -0.11 -0.12 0.02 0.00 -0.01 36 1 -0.08 -0.01 0.16 0.06 -0.18 0.22 0.01 -0.03 0.02 37 1 -0.02 0.02 -0.00 -0.07 0.07 -0.00 -0.01 0.00 0.01 38 1 0.01 0.08 -0.16 0.18 -0.06 -0.22 0.01 -0.00 -0.02 39 1 0.01 -0.04 0.01 0.11 -0.17 0.12 0.02 -0.01 0.02 40 6 0.15 0.04 0.00 0.01 -0.00 -0.00 0.03 0.01 0.00 41 6 0.01 0.00 -0.01 0.01 0.01 -0.01 0.03 0.02 -0.03 42 6 -0.06 -0.07 0.13 -0.01 -0.02 0.05 -0.01 -0.04 0.10 43 6 -0.01 -0.00 0.00 -0.04 -0.01 -0.00 -0.08 -0.02 0.00 44 6 -0.09 0.03 -0.13 -0.01 0.02 -0.04 -0.03 0.03 -0.10 45 6 0.01 -0.00 0.01 0.01 -0.00 0.02 0.03 -0.00 0.03 46 1 0.04 -0.01 0.01 0.08 -0.01 0.04 0.19 0.01 0.11 47 1 -0.06 0.05 -0.16 0.07 0.05 -0.09 0.13 0.11 -0.20 48 1 -0.02 -0.01 0.00 -0.04 -0.01 -0.01 -0.09 -0.02 0.00 49 1 -0.03 -0.07 0.16 0.07 -0.02 0.09 0.17 -0.04 0.20 50 1 0.03 0.02 -0.01 0.08 0.03 -0.05 0.16 0.09 -0.11 51 6 0.04 0.15 -0.00 -0.00 -0.02 -0.00 0.01 0.02 -0.00 52 6 0.00 0.01 0.01 -0.01 -0.02 -0.02 0.02 0.02 0.03 53 6 -0.07 -0.06 -0.13 0.03 0.01 0.07 -0.04 -0.01 -0.09 54 6 -0.00 -0.01 -0.00 0.01 0.05 -0.00 -0.02 -0.07 -0.00 55 6 0.03 -0.09 0.13 -0.02 0.02 -0.06 0.03 -0.03 0.09 56 6 -0.00 0.01 -0.01 0.00 -0.02 0.02 -0.00 0.03 -0.02 57 1 -0.01 0.04 -0.01 0.00 -0.12 0.07 0.02 0.17 -0.10 58 1 0.05 -0.06 0.16 -0.08 -0.09 -0.13 0.10 0.11 0.18 59 1 -0.01 -0.02 -0.00 0.01 0.06 -0.01 -0.02 -0.08 -0.01 60 1 -0.07 -0.03 -0.16 0.02 -0.10 0.13 -0.03 0.16 -0.18 61 1 0.02 0.03 0.01 -0.05 -0.12 -0.07 0.08 0.14 0.09 62 6 -0.11 0.11 0.00 0.02 -0.02 0.00 0.01 0.00 -0.01 63 6 -0.01 0.00 -0.01 0.03 -0.01 0.03 0.00 -0.00 0.01 64 6 0.09 -0.02 0.13 -0.05 -0.02 -0.11 -0.00 -0.00 -0.01 65 6 0.01 -0.01 -0.00 -0.06 0.06 0.00 -0.01 0.01 -0.00 66 6 0.02 -0.09 -0.13 0.02 0.05 0.11 0.00 0.01 0.01 67 6 -0.00 0.01 0.01 0.01 -0.03 -0.03 0.00 -0.01 0.00 68 1 -0.01 0.04 0.01 0.11 -0.17 -0.12 0.02 -0.01 -0.02 69 1 -0.01 -0.08 -0.16 0.18 -0.06 0.22 0.01 -0.00 0.02 70 1 0.02 -0.02 -0.00 -0.07 0.07 0.00 -0.01 0.00 -0.01 71 1 0.08 0.01 0.16 0.06 -0.18 -0.22 0.01 -0.03 -0.02 72 1 -0.04 0.01 -0.01 0.17 -0.11 0.12 0.02 0.00 0.01 112 113 114 A A A Frequencies -- 1059.8623 1059.9022 1070.8509 Red. masses -- 2.1940 2.1949 1.9096 Frc consts -- 1.4521 1.4528 1.2902 IR Inten -- 0.0000 0.0000 0.0001 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 0.01 -0.02 -0.00 -0.04 0.04 0.00 2 6 -0.00 0.02 -0.00 0.02 0.00 0.00 -0.01 -0.05 0.00 3 6 -0.02 0.00 -0.00 0.01 0.01 -0.00 0.05 0.01 -0.00 4 6 -0.01 -0.01 0.00 -0.01 0.02 -0.00 -0.04 0.04 -0.00 5 6 0.00 -0.02 -0.00 -0.02 -0.00 0.00 -0.01 -0.05 -0.00 6 6 0.02 -0.00 -0.00 -0.01 -0.01 -0.00 0.05 0.01 -0.00 7 6 -0.01 -0.00 -0.00 0.01 0.00 -0.00 0.04 0.01 -0.00 8 6 -0.02 -0.02 -0.03 0.02 0.01 0.02 -0.01 -0.01 -0.03 9 6 0.00 0.03 0.08 -0.00 -0.02 -0.06 -0.01 0.01 0.04 10 6 0.07 0.02 -0.00 -0.05 -0.01 -0.00 0.05 0.01 -0.00 11 6 0.02 -0.03 -0.08 -0.01 0.02 0.06 -0.01 -0.02 -0.04 12 6 -0.03 0.00 0.03 0.02 -0.00 -0.02 -0.02 0.01 0.03 13 1 -0.17 -0.01 0.10 0.12 0.01 -0.08 -0.15 -0.00 0.10 14 1 -0.13 -0.10 -0.17 0.09 0.07 0.12 -0.14 -0.09 -0.12 15 1 0.07 0.02 -0.00 -0.05 -0.01 -0.00 0.06 0.01 -0.00 16 1 -0.16 0.03 0.17 0.12 -0.02 -0.12 -0.16 0.01 0.12 17 1 -0.15 -0.08 -0.10 0.11 0.06 0.07 -0.13 -0.08 -0.10 18 6 0.00 0.01 -0.00 0.00 0.00 0.00 -0.01 -0.04 -0.00 19 6 -0.01 0.03 0.03 -0.00 0.01 0.01 -0.01 0.02 0.03 20 6 0.03 -0.02 -0.09 0.01 -0.01 -0.04 0.02 0.01 -0.04 21 6 -0.02 -0.08 -0.00 -0.01 -0.03 0.00 -0.01 -0.05 -0.00 22 6 -0.04 -0.00 0.09 -0.02 -0.00 0.04 -0.01 0.01 0.04 23 6 0.02 0.02 -0.03 0.01 0.01 -0.01 0.02 0.01 -0.03 24 1 0.09 0.17 -0.12 0.04 0.07 -0.05 0.08 0.13 -0.10 25 1 -0.03 0.18 0.19 -0.01 0.08 0.09 -0.01 0.16 0.12 26 1 -0.02 -0.08 -0.00 -0.01 -0.04 0.00 -0.02 -0.06 -0.00 27 1 0.12 0.14 -0.19 0.05 0.06 -0.09 0.09 0.14 -0.12 28 1 0.01 0.19 0.12 0.01 0.09 0.05 0.00 0.15 0.10 29 6 0.00 -0.00 0.00 0.01 -0.01 -0.00 -0.03 0.03 -0.00 30 6 0.00 -0.00 0.00 0.01 -0.03 0.03 0.00 -0.02 0.03 31 6 0.00 0.00 -0.01 0.02 0.04 -0.10 0.02 0.00 -0.04 32 6 -0.01 0.01 0.00 -0.06 0.06 -0.00 -0.04 0.04 -0.00 33 6 -0.00 -0.00 0.01 -0.04 -0.02 0.10 -0.00 -0.02 0.04 34 6 0.00 -0.00 -0.00 0.03 -0.01 -0.03 0.02 -0.00 -0.03 35 1 0.02 -0.01 -0.01 0.18 -0.11 -0.13 0.13 -0.08 -0.10 36 1 0.01 -0.02 0.02 0.07 -0.19 0.21 0.08 -0.15 0.12 37 1 -0.01 0.01 0.00 -0.07 0.07 -0.00 -0.04 0.04 0.00 38 1 0.02 -0.01 -0.02 0.19 -0.07 -0.21 0.14 -0.08 -0.12 39 1 0.01 -0.02 0.01 0.11 -0.18 0.13 0.08 -0.13 0.10 40 6 0.01 0.00 -0.00 -0.01 -0.00 -0.00 0.04 0.01 0.00 41 6 0.02 0.02 -0.03 -0.02 -0.01 0.02 -0.01 -0.01 0.03 42 6 -0.00 -0.03 0.08 0.00 0.02 -0.06 -0.01 0.01 -0.04 43 6 -0.07 -0.02 -0.00 0.05 0.01 -0.00 0.05 0.01 0.00 44 6 -0.02 0.03 -0.08 0.01 -0.02 0.06 -0.01 -0.02 0.04 45 6 0.03 -0.00 0.03 -0.02 0.00 -0.02 -0.02 0.01 -0.03 46 1 0.17 0.01 0.10 -0.12 -0.01 -0.08 -0.15 -0.00 -0.10 47 1 0.13 0.10 -0.17 -0.09 -0.07 0.12 -0.14 -0.09 0.12 48 1 -0.07 -0.02 -0.00 0.05 0.01 -0.00 0.06 0.01 0.00 49 1 0.16 -0.03 0.17 -0.12 0.02 -0.12 -0.16 0.01 -0.12 50 1 0.15 0.08 -0.10 -0.11 -0.06 0.07 -0.13 -0.08 0.10 51 6 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 -0.01 -0.04 0.00 52 6 -0.02 -0.02 -0.03 -0.01 -0.01 -0.01 0.02 0.01 0.03 53 6 0.04 0.00 0.09 0.02 0.00 0.04 -0.01 0.01 -0.04 54 6 0.02 0.08 -0.00 0.01 0.03 0.00 -0.01 -0.05 0.00 55 6 -0.03 0.02 -0.09 -0.01 0.01 -0.04 0.02 0.01 0.04 56 6 0.01 -0.03 0.03 0.00 -0.01 0.01 -0.01 0.02 -0.03 57 1 -0.01 -0.19 0.12 -0.01 -0.09 0.05 0.00 0.15 -0.10 58 1 -0.12 -0.14 -0.19 -0.05 -0.06 -0.09 0.09 0.14 0.12 59 1 0.02 0.08 -0.00 0.01 0.04 0.00 -0.02 -0.06 0.00 60 1 0.03 -0.18 0.19 0.01 -0.08 0.09 -0.01 0.16 -0.12 61 1 -0.09 -0.17 -0.12 -0.04 -0.07 -0.05 0.08 0.13 0.10 62 6 -0.00 0.00 0.00 -0.01 0.01 -0.00 -0.03 0.03 0.00 63 6 -0.00 0.00 -0.00 -0.03 0.01 -0.03 0.02 -0.00 0.03 64 6 0.00 0.00 0.01 0.04 0.02 0.10 -0.00 -0.02 -0.04 65 6 0.01 -0.01 0.00 0.06 -0.06 -0.00 -0.04 0.04 0.00 66 6 -0.00 -0.00 -0.01 -0.02 -0.04 -0.10 0.02 0.00 0.04 67 6 -0.00 0.00 0.00 -0.01 0.03 0.03 0.00 -0.02 -0.03 68 1 -0.02 0.02 0.01 -0.11 0.18 0.13 0.08 -0.13 -0.10 69 1 -0.02 0.01 -0.02 -0.19 0.07 -0.21 0.14 -0.08 0.12 70 1 0.01 -0.01 0.00 0.07 -0.07 -0.00 -0.04 0.04 -0.00 71 1 -0.01 0.02 0.02 -0.07 0.19 0.21 0.08 -0.15 -0.12 72 1 -0.02 0.01 -0.01 -0.18 0.11 -0.13 0.13 -0.08 0.10 115 116 117 A A A Frequencies -- 1072.7401 1109.0743 1109.0812 Red. masses -- 1.9053 1.6213 1.6214 Frc consts -- 1.2918 1.1750 1.1751 IR Inten -- 0.0000 0.0199 0.0191 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.04 -0.00 0.00 0.01 -0.01 -0.01 -0.00 0.01 2 6 -0.01 -0.05 -0.00 0.01 -0.01 -0.01 0.01 0.01 -0.00 3 6 -0.05 -0.01 0.00 -0.01 -0.00 -0.00 0.01 -0.01 -0.01 4 6 -0.04 0.04 -0.00 0.00 0.01 0.01 -0.01 -0.00 -0.01 5 6 0.01 0.05 -0.00 0.01 -0.01 0.01 0.01 0.01 0.00 6 6 0.05 0.01 0.00 -0.01 -0.00 0.00 0.01 -0.01 0.01 7 6 0.04 0.01 -0.00 -0.02 -0.01 -0.01 0.01 -0.01 -0.04 8 6 -0.01 -0.02 -0.03 -0.01 0.00 0.01 -0.06 -0.01 0.03 9 6 -0.02 0.01 0.04 0.01 0.01 0.01 0.03 0.02 0.03 10 6 0.05 0.01 -0.00 -0.00 -0.01 -0.01 0.01 -0.02 -0.05 11 6 -0.01 -0.02 -0.04 -0.00 0.00 0.01 -0.04 0.00 0.03 12 6 -0.02 0.01 0.03 0.01 0.00 0.00 0.06 0.03 0.03 13 1 -0.15 -0.01 0.10 0.07 0.01 -0.03 0.25 0.04 -0.07 14 1 -0.14 -0.08 -0.12 -0.01 -0.00 0.00 -0.16 -0.06 -0.03 15 1 0.06 0.02 -0.00 0.00 -0.03 -0.06 0.03 -0.12 -0.31 16 1 -0.17 0.00 0.12 0.06 0.01 -0.02 0.16 0.03 -0.03 17 1 -0.14 -0.07 -0.10 -0.03 -0.01 -0.00 -0.25 -0.09 -0.08 18 6 0.01 0.04 0.00 0.01 -0.01 -0.04 0.01 0.02 -0.01 19 6 0.01 -0.02 -0.03 -0.03 -0.06 0.03 -0.01 -0.02 0.00 20 6 -0.02 -0.01 0.04 -0.00 0.04 0.03 -0.00 0.00 0.01 21 6 0.01 0.05 0.00 0.02 -0.01 -0.05 0.01 0.00 -0.01 22 6 0.01 -0.02 -0.04 -0.02 -0.03 0.03 -0.01 -0.01 0.01 23 6 -0.02 -0.01 0.03 0.01 0.06 0.03 0.00 0.02 0.01 24 1 -0.07 -0.14 0.10 0.10 0.25 -0.08 0.01 0.04 -0.00 25 1 0.00 -0.16 -0.12 -0.03 -0.15 -0.03 -0.01 -0.07 -0.02 26 1 0.02 0.06 0.00 0.12 -0.03 -0.31 0.03 -0.00 -0.08 27 1 -0.09 -0.14 0.12 0.06 0.16 -0.03 0.00 0.02 0.00 28 1 -0.01 -0.15 -0.10 -0.04 -0.25 -0.07 -0.01 -0.09 -0.03 29 6 -0.03 0.03 -0.00 -0.00 0.01 -0.02 -0.01 0.00 0.02 30 6 0.00 -0.02 0.03 -0.03 0.02 0.02 0.03 -0.02 -0.02 31 6 0.02 0.00 -0.04 0.01 -0.03 0.02 -0.01 0.02 -0.02 32 6 -0.04 0.04 -0.00 0.01 0.01 -0.03 -0.01 -0.01 0.03 33 6 -0.00 -0.02 0.04 -0.02 0.01 0.02 0.02 -0.01 -0.02 34 6 0.02 -0.00 -0.03 0.02 -0.03 0.02 -0.02 0.03 -0.02 35 1 0.13 -0.08 -0.10 0.15 -0.12 -0.06 -0.12 0.10 0.04 36 1 0.08 -0.15 0.12 -0.06 0.07 -0.02 0.08 -0.10 0.03 37 1 -0.04 0.04 -0.00 0.06 0.06 -0.21 -0.06 -0.05 0.20 38 1 0.14 -0.08 -0.12 0.10 -0.08 -0.03 -0.07 0.06 0.01 39 1 0.08 -0.13 0.10 -0.10 0.12 -0.04 0.12 -0.15 0.06 40 6 -0.04 -0.01 -0.00 -0.02 -0.01 0.01 0.01 -0.01 0.04 41 6 0.01 0.02 -0.03 -0.01 0.00 -0.01 -0.06 -0.01 -0.03 42 6 0.02 -0.01 0.04 0.01 0.01 -0.01 0.03 0.02 -0.03 43 6 -0.05 -0.01 -0.00 -0.00 -0.01 0.01 0.01 -0.02 0.05 44 6 0.01 0.02 -0.04 -0.00 0.00 -0.01 -0.04 0.00 -0.03 45 6 0.02 -0.01 0.03 0.01 0.00 -0.00 0.06 0.03 -0.03 46 1 0.15 0.01 0.10 0.07 0.01 0.03 0.25 0.04 0.07 47 1 0.14 0.08 -0.12 -0.01 -0.00 -0.00 -0.16 -0.06 0.03 48 1 -0.06 -0.02 -0.00 0.00 -0.02 0.06 0.03 -0.12 0.31 49 1 0.17 -0.00 0.12 0.06 0.01 0.02 0.16 0.03 0.03 50 1 0.14 0.07 -0.10 -0.03 -0.01 0.00 -0.25 -0.09 0.08 51 6 -0.01 -0.04 0.00 0.01 -0.01 0.04 0.01 0.02 0.01 52 6 0.02 0.01 0.03 0.01 0.06 -0.03 0.00 0.02 -0.01 53 6 -0.01 0.02 -0.04 -0.02 -0.03 -0.03 -0.01 -0.01 -0.01 54 6 -0.01 -0.05 0.00 0.02 -0.01 0.05 0.01 0.00 0.01 55 6 0.02 0.01 0.04 -0.00 0.04 -0.03 -0.00 0.00 -0.01 56 6 -0.01 0.02 -0.03 -0.03 -0.06 -0.03 -0.01 -0.02 -0.00 57 1 0.01 0.15 -0.10 -0.04 -0.25 0.07 -0.01 -0.09 0.03 58 1 0.09 0.14 0.12 0.06 0.16 0.03 0.00 0.02 -0.00 59 1 -0.02 -0.06 0.00 0.12 -0.03 0.31 0.03 -0.00 0.08 60 1 -0.00 0.16 -0.12 -0.03 -0.16 0.03 -0.01 -0.07 0.02 61 1 0.07 0.14 0.10 0.10 0.25 0.08 0.01 0.04 0.00 62 6 0.03 -0.03 -0.00 -0.00 0.01 0.02 -0.01 0.00 -0.02 63 6 -0.02 0.00 -0.03 0.02 -0.03 -0.02 -0.02 0.03 0.02 64 6 0.00 0.02 0.04 -0.02 0.01 -0.02 0.02 -0.01 0.02 65 6 0.04 -0.04 -0.00 0.01 0.01 0.03 -0.01 -0.01 -0.03 66 6 -0.02 -0.00 -0.04 0.01 -0.03 -0.02 -0.01 0.02 0.02 67 6 -0.00 0.02 0.03 -0.03 0.02 -0.02 0.03 -0.02 0.02 68 1 -0.08 0.13 0.10 -0.10 0.12 0.04 0.12 -0.15 -0.06 69 1 -0.14 0.08 -0.12 0.10 -0.08 0.03 -0.07 0.06 -0.01 70 1 0.04 -0.04 0.00 0.06 0.06 0.21 -0.06 -0.05 -0.20 71 1 -0.08 0.15 0.12 -0.06 0.07 0.02 0.08 -0.10 -0.03 72 1 -0.13 0.08 -0.10 0.15 -0.12 0.06 -0.12 0.10 -0.04 118 119 120 A A A Frequencies -- 1109.7191 1110.1822 1110.2415 Red. masses -- 1.5951 1.5907 1.5911 Frc consts -- 1.1574 1.1551 1.1556 IR Inten -- 0.0003 0.0030 0.0379 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.01 -0.00 0.00 0.00 0.00 0.00 -0.02 2 6 -0.01 0.00 0.01 0.00 -0.00 -0.02 -0.00 -0.00 0.01 3 6 0.00 -0.01 -0.01 -0.00 0.00 0.01 0.00 0.00 0.01 4 6 0.01 0.01 0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.02 5 6 -0.01 0.00 -0.01 -0.00 0.00 -0.02 0.00 0.00 0.01 6 6 0.00 -0.01 0.01 0.00 -0.00 0.01 -0.00 -0.00 0.01 7 6 0.00 -0.01 -0.02 0.00 -0.01 -0.03 -0.00 -0.01 -0.02 8 6 -0.04 -0.00 0.02 -0.05 -0.00 0.02 -0.04 -0.00 0.02 9 6 0.02 0.01 0.02 0.02 0.02 0.03 0.02 0.01 0.02 10 6 0.00 -0.01 -0.03 0.00 -0.01 -0.04 0.00 -0.01 -0.03 11 6 -0.02 0.00 0.02 -0.03 0.00 0.03 -0.02 0.00 0.02 12 6 0.04 0.02 0.02 0.05 0.02 0.02 0.03 0.02 0.01 13 1 0.18 0.03 -0.06 0.21 0.03 -0.06 0.16 0.02 -0.05 14 1 -0.10 -0.04 -0.02 -0.13 -0.04 -0.03 -0.09 -0.03 -0.02 15 1 0.02 -0.08 -0.21 0.03 -0.09 -0.25 0.02 -0.07 -0.19 16 1 0.11 0.02 -0.02 0.13 0.02 -0.03 0.10 0.02 -0.02 17 1 -0.17 -0.06 -0.05 -0.20 -0.08 -0.07 -0.15 -0.05 -0.05 18 6 -0.01 0.00 0.02 -0.01 0.00 0.03 0.01 0.00 -0.01 19 6 0.02 0.04 -0.02 0.02 0.05 -0.02 -0.01 -0.03 0.01 20 6 0.00 -0.02 -0.02 0.00 -0.03 -0.03 -0.00 0.01 0.01 21 6 -0.01 0.00 0.03 -0.02 0.01 0.04 0.01 -0.00 -0.02 22 6 0.01 0.02 -0.02 0.02 0.03 -0.03 -0.01 -0.01 0.01 23 6 -0.00 -0.04 -0.02 -0.01 -0.06 -0.02 0.00 0.03 0.01 24 1 -0.06 -0.16 0.05 -0.09 -0.23 0.07 0.04 0.10 -0.03 25 1 0.02 0.11 0.02 0.03 0.15 0.03 -0.01 -0.08 -0.02 26 1 -0.08 0.02 0.20 -0.11 0.03 0.28 0.05 -0.01 -0.14 27 1 -0.04 -0.10 0.02 -0.05 -0.14 0.03 0.02 0.06 -0.01 28 1 0.03 0.17 0.05 0.04 0.24 0.07 -0.02 -0.12 -0.04 29 6 0.01 0.01 -0.03 0.00 -0.00 -0.00 -0.01 -0.01 0.03 30 6 -0.04 0.03 0.02 -0.00 0.00 0.00 0.05 -0.03 -0.02 31 6 0.01 -0.03 0.02 0.00 -0.00 0.00 -0.01 0.03 -0.03 32 6 0.01 0.01 -0.04 0.00 0.00 -0.00 -0.01 -0.01 0.05 33 6 -0.02 0.01 0.02 -0.00 0.00 0.00 0.03 -0.01 -0.03 34 6 0.03 -0.04 0.02 0.00 -0.00 0.00 -0.03 0.05 -0.02 35 1 0.16 -0.13 -0.06 0.01 -0.01 -0.00 -0.20 0.16 0.08 36 1 -0.08 0.10 -0.02 -0.01 0.02 -0.00 0.10 -0.12 0.03 37 1 0.07 0.07 -0.24 0.01 0.01 -0.03 -0.08 -0.08 0.30 38 1 0.10 -0.08 -0.02 0.01 -0.01 -0.00 -0.12 0.10 0.03 39 1 -0.13 0.16 -0.06 -0.02 0.02 -0.01 0.16 -0.20 0.08 40 6 0.00 -0.01 0.02 -0.00 0.01 -0.03 0.00 0.01 -0.02 41 6 -0.04 -0.00 -0.02 0.05 0.00 0.02 0.04 0.00 0.02 42 6 0.02 0.01 -0.02 -0.02 -0.02 0.03 -0.02 -0.01 0.02 43 6 0.00 -0.01 0.03 -0.00 0.01 -0.04 -0.00 0.01 -0.03 44 6 -0.02 0.00 -0.02 0.03 -0.00 0.03 0.02 -0.00 0.02 45 6 0.04 0.02 -0.02 -0.04 -0.02 0.02 -0.03 -0.02 0.01 46 1 0.18 0.03 0.06 -0.21 -0.03 -0.06 -0.16 -0.02 -0.05 47 1 -0.10 -0.04 0.02 0.13 0.04 -0.03 0.09 0.03 -0.02 48 1 0.02 -0.08 0.21 -0.03 0.09 -0.25 -0.02 0.07 -0.19 49 1 0.11 0.02 0.02 -0.13 -0.02 -0.03 -0.10 -0.02 -0.02 50 1 -0.17 -0.06 0.05 0.20 0.08 -0.07 0.15 0.05 -0.05 51 6 -0.01 0.00 -0.02 0.01 -0.00 0.03 -0.01 -0.00 -0.01 52 6 -0.00 -0.04 0.02 0.01 0.06 -0.02 -0.00 -0.03 0.01 53 6 0.01 0.02 0.02 -0.02 -0.03 -0.03 0.01 0.01 0.01 54 6 -0.01 0.00 -0.03 0.02 -0.01 0.04 -0.01 0.00 -0.02 55 6 0.00 -0.02 0.02 -0.00 0.03 -0.03 0.00 -0.01 0.01 56 6 0.02 0.04 0.02 -0.02 -0.05 -0.02 0.01 0.03 0.01 57 1 0.03 0.17 -0.05 -0.04 -0.24 0.07 0.02 0.12 -0.04 58 1 -0.04 -0.10 -0.02 0.05 0.14 0.03 -0.02 -0.06 -0.01 59 1 -0.08 0.02 -0.20 0.11 -0.03 0.28 -0.05 0.01 -0.14 60 1 0.02 0.11 -0.02 -0.03 -0.15 0.03 0.01 0.08 -0.02 61 1 -0.06 -0.16 -0.05 0.09 0.23 0.07 -0.04 -0.10 -0.03 62 6 0.01 0.01 0.03 -0.00 0.00 -0.00 0.01 0.01 0.03 63 6 0.03 -0.04 -0.02 -0.00 0.00 0.00 0.03 -0.05 -0.02 64 6 -0.03 0.01 -0.02 0.00 -0.00 0.00 -0.03 0.01 -0.03 65 6 0.01 0.01 0.04 -0.00 0.00 -0.00 0.01 0.01 0.05 66 6 0.01 -0.03 -0.02 -0.00 0.00 0.00 0.01 -0.03 -0.03 67 6 -0.04 0.03 -0.02 0.00 -0.00 0.00 -0.05 0.03 -0.02 68 1 -0.13 0.16 0.06 0.02 -0.02 -0.01 -0.16 0.20 0.08 69 1 0.10 -0.08 0.02 -0.01 0.01 -0.00 0.12 -0.10 0.03 70 1 0.07 0.07 0.24 -0.01 -0.01 -0.03 0.08 0.08 0.29 71 1 -0.08 0.10 0.02 0.01 -0.02 -0.00 -0.10 0.12 0.03 72 1 0.16 -0.13 0.06 -0.01 0.01 -0.00 0.20 -0.16 0.08 121 122 123 A A A Frequencies -- 1110.7393 1168.6103 1168.6865 Red. masses -- 1.6037 3.5578 3.5584 Frc consts -- 1.1657 2.8627 2.8636 IR Inten -- 19.5501 4.4954 4.4678 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.01 -0.02 0.02 -0.00 -0.10 -0.10 -0.00 2 6 -0.01 0.00 -0.01 0.12 -0.02 0.00 -0.06 0.04 -0.00 3 6 -0.00 0.01 -0.01 0.02 -0.12 0.00 0.04 -0.06 0.00 4 6 0.01 0.01 -0.01 -0.02 0.02 0.00 -0.10 -0.10 0.00 5 6 0.01 -0.00 -0.01 0.12 -0.02 -0.00 -0.06 0.04 0.00 6 6 0.00 -0.01 -0.01 0.02 -0.12 -0.00 0.04 -0.06 -0.00 7 6 -0.00 0.01 0.02 -0.10 -0.00 -0.02 0.17 0.06 -0.01 8 6 0.04 0.00 -0.02 0.01 -0.00 0.01 0.02 -0.00 -0.01 9 6 -0.02 -0.01 -0.02 0.02 0.01 0.01 -0.05 -0.03 -0.03 10 6 -0.00 0.01 0.03 -0.01 -0.00 0.01 0.02 0.01 0.00 11 6 0.02 -0.00 -0.02 0.03 0.00 -0.02 -0.05 -0.00 0.03 12 6 -0.04 -0.02 -0.02 -0.02 -0.01 -0.00 0.01 0.00 0.02 13 1 -0.18 -0.02 0.05 0.02 0.02 -0.04 -0.21 0.02 0.13 14 1 0.11 0.04 0.02 0.13 0.05 0.03 -0.19 -0.07 -0.05 15 1 -0.02 0.08 0.21 -0.02 0.02 0.05 0.02 0.02 0.03 16 1 -0.11 -0.02 0.02 0.10 0.02 -0.02 -0.22 -0.04 0.05 17 1 0.17 0.07 0.05 0.14 0.11 0.08 -0.11 -0.06 -0.10 18 6 -0.01 0.00 0.02 0.01 0.11 -0.02 0.06 0.17 0.01 19 6 0.02 0.04 -0.02 0.01 0.02 -0.00 0.00 0.01 -0.02 20 6 0.00 -0.02 -0.02 -0.00 -0.04 -0.02 -0.00 -0.05 -0.03 21 6 -0.01 0.00 0.03 0.00 0.02 0.01 0.01 0.02 -0.00 22 6 0.01 0.02 -0.02 -0.01 -0.02 0.01 -0.03 -0.05 0.03 23 6 -0.00 -0.04 -0.02 0.00 -0.00 0.01 -0.00 0.02 0.01 24 1 -0.07 -0.16 0.05 -0.11 -0.14 0.09 -0.05 -0.11 0.10 25 1 0.02 0.11 0.02 -0.02 -0.10 -0.02 -0.04 -0.21 -0.05 26 1 -0.08 0.02 0.21 -0.02 0.02 0.05 0.02 0.02 -0.03 27 1 -0.04 -0.10 0.02 -0.05 -0.13 0.03 -0.07 -0.18 0.05 28 1 0.02 0.18 0.05 -0.02 -0.02 -0.05 0.02 -0.21 -0.12 29 6 -0.01 -0.01 0.02 -0.15 0.15 0.00 0.02 0.02 0.02 30 6 0.04 -0.03 -0.02 -0.02 0.01 0.02 -0.01 0.01 -0.01 31 6 -0.01 0.02 -0.02 0.03 -0.05 0.03 0.00 -0.00 0.00 32 6 -0.01 -0.01 0.04 -0.02 0.02 -0.00 0.00 0.00 -0.01 33 6 0.02 -0.01 -0.02 0.05 -0.03 -0.03 -0.01 0.00 0.00 34 6 -0.03 0.04 -0.02 -0.01 0.02 -0.02 0.01 -0.01 -0.01 35 1 -0.16 0.12 0.06 0.17 -0.09 -0.13 0.09 -0.02 -0.02 36 1 0.08 -0.09 0.02 0.15 -0.19 0.06 -0.02 0.02 -0.01 37 1 -0.07 -0.06 0.23 -0.02 0.02 -0.00 0.02 0.02 -0.06 38 1 -0.09 0.08 0.02 0.19 -0.15 -0.06 0.01 -0.01 -0.00 39 1 0.12 -0.16 0.06 0.09 -0.17 0.13 -0.02 0.09 -0.02 40 6 0.00 -0.01 0.02 -0.10 -0.00 0.02 0.17 0.06 0.01 41 6 -0.04 -0.00 -0.02 0.01 -0.00 -0.01 0.02 -0.00 0.01 42 6 0.02 0.01 -0.02 0.02 0.01 -0.01 -0.05 -0.03 0.03 43 6 0.00 -0.01 0.03 -0.01 -0.00 -0.01 0.02 0.01 -0.00 44 6 -0.02 0.00 -0.02 0.03 0.00 0.02 -0.05 -0.00 -0.03 45 6 0.04 0.02 -0.02 -0.02 -0.01 0.00 0.01 0.00 -0.02 46 1 0.18 0.02 0.05 0.02 0.02 0.04 -0.21 0.02 -0.13 47 1 -0.11 -0.04 0.02 0.13 0.05 -0.03 -0.19 -0.07 0.05 48 1 0.02 -0.08 0.21 -0.02 0.02 -0.05 0.02 0.02 -0.03 49 1 0.11 0.02 0.02 0.10 0.02 0.02 -0.22 -0.04 -0.05 50 1 -0.17 -0.07 0.05 0.14 0.11 -0.08 -0.11 -0.06 0.10 51 6 0.01 -0.00 0.02 0.01 0.11 0.02 0.06 0.17 -0.01 52 6 0.00 0.04 -0.02 0.00 -0.00 -0.01 -0.00 0.02 -0.01 53 6 -0.01 -0.02 -0.02 -0.01 -0.02 -0.01 -0.03 -0.05 -0.03 54 6 0.01 -0.00 0.03 0.00 0.02 -0.01 0.01 0.02 0.00 55 6 -0.00 0.02 -0.02 -0.00 -0.04 0.02 -0.00 -0.05 0.03 56 6 -0.02 -0.04 -0.02 0.01 0.02 0.00 0.00 0.01 0.02 57 1 -0.02 -0.18 0.05 -0.02 -0.02 0.05 0.02 -0.21 0.12 58 1 0.04 0.10 0.02 -0.05 -0.13 -0.03 -0.07 -0.18 -0.05 59 1 0.08 -0.02 0.21 -0.02 0.02 -0.05 0.02 0.02 0.03 60 1 -0.02 -0.11 0.02 -0.02 -0.10 0.02 -0.04 -0.21 0.05 61 1 0.07 0.16 0.05 -0.11 -0.14 -0.09 -0.05 -0.11 -0.10 62 6 0.01 0.01 0.02 -0.15 0.15 -0.00 0.02 0.02 -0.02 63 6 0.03 -0.04 -0.02 -0.01 0.02 0.02 0.01 -0.01 0.01 64 6 -0.02 0.01 -0.02 0.05 -0.03 0.03 -0.01 0.00 -0.00 65 6 0.01 0.01 0.04 -0.02 0.02 0.00 0.00 0.00 0.01 66 6 0.01 -0.02 -0.02 0.03 -0.05 -0.03 0.00 -0.00 -0.00 67 6 -0.04 0.03 -0.02 -0.02 0.01 -0.02 -0.01 0.01 0.01 68 1 -0.12 0.16 0.06 0.09 -0.17 -0.13 -0.02 0.09 0.02 69 1 0.09 -0.08 0.02 0.19 -0.15 0.06 0.01 -0.01 0.00 70 1 0.07 0.06 0.23 -0.02 0.02 0.00 0.02 0.02 0.06 71 1 -0.08 0.09 0.02 0.15 -0.19 -0.06 -0.02 0.02 0.01 72 1 0.16 -0.12 0.06 0.17 -0.09 0.13 0.09 -0.02 0.02 124 125 126 A A A Frequencies -- 1192.3239 1192.3913 1192.3984 Red. masses -- 1.0995 1.0990 1.0986 Frc consts -- 0.9210 0.9206 0.9203 IR Inten -- 0.0038 0.0307 0.0137 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 2 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 3 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 4 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 5 6 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 6 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 7 6 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 8 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 9 6 0.02 0.00 -0.01 -0.02 -0.00 0.01 -0.00 -0.00 0.00 10 6 -0.00 0.01 0.03 0.00 -0.01 -0.03 0.00 -0.00 -0.00 11 6 -0.02 -0.01 -0.01 0.02 0.01 0.01 0.00 0.00 0.00 12 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 13 1 0.07 0.00 -0.04 -0.07 -0.00 0.04 -0.00 0.00 0.00 14 1 -0.18 -0.09 -0.10 0.20 0.10 0.11 0.01 0.00 0.00 15 1 -0.03 0.11 0.29 0.03 -0.12 -0.32 0.00 -0.00 -0.01 16 1 0.20 0.01 -0.10 -0.22 -0.01 0.12 -0.01 -0.00 0.00 17 1 -0.06 -0.03 -0.04 0.07 0.04 0.04 0.00 0.00 0.00 18 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 19 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 20 6 -0.01 -0.02 0.01 -0.01 -0.02 0.01 0.01 0.03 -0.01 21 6 0.01 -0.00 -0.03 0.01 -0.00 -0.03 -0.02 0.00 0.04 22 6 0.00 0.02 0.01 0.00 0.02 0.01 -0.00 -0.03 -0.01 23 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 24 1 -0.04 -0.07 0.04 -0.03 -0.06 0.04 0.05 0.10 -0.06 25 1 0.01 0.21 0.11 0.01 0.20 0.11 -0.02 -0.31 -0.16 26 1 0.12 -0.03 -0.31 0.11 -0.03 -0.29 -0.17 0.05 0.45 27 1 -0.10 -0.19 0.11 -0.09 -0.18 0.10 0.14 0.28 -0.16 28 1 0.00 0.07 0.04 0.00 0.07 0.04 -0.00 -0.11 -0.06 29 6 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 30 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 31 6 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 32 6 -0.00 -0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 33 6 -0.00 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 34 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 35 1 0.03 -0.02 -0.02 -0.00 0.00 0.00 0.00 -0.00 -0.00 36 1 -0.05 0.07 -0.05 0.00 -0.00 0.00 -0.00 0.00 -0.00 37 1 -0.04 -0.04 0.13 0.00 0.00 -0.01 -0.00 -0.00 0.01 38 1 0.07 -0.05 -0.05 -0.01 0.00 0.00 0.01 -0.00 -0.00 39 1 -0.02 0.03 -0.02 0.00 -0.00 0.00 -0.00 0.00 -0.00 40 6 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 41 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 42 6 0.02 0.00 0.01 -0.02 -0.00 -0.01 0.00 0.00 0.00 43 6 -0.00 0.01 -0.03 0.00 -0.01 0.03 -0.00 0.00 -0.00 44 6 -0.02 -0.01 0.01 0.02 0.01 -0.01 -0.00 -0.00 0.00 45 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 46 1 0.07 0.00 0.04 -0.08 -0.00 -0.04 0.01 -0.00 0.00 47 1 -0.18 -0.09 0.10 0.20 0.10 -0.12 -0.02 -0.01 0.01 48 1 -0.03 0.11 -0.29 0.03 -0.13 0.32 -0.00 0.01 -0.03 49 1 0.20 0.01 0.10 -0.23 -0.01 -0.12 0.02 0.00 0.01 50 1 -0.06 -0.03 0.04 0.07 0.04 -0.04 -0.00 -0.00 0.00 51 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 52 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 53 6 0.00 0.02 -0.01 0.00 0.02 -0.01 0.00 0.03 -0.01 54 6 0.01 -0.00 0.03 0.01 -0.00 0.03 0.02 -0.00 0.04 55 6 -0.01 -0.02 -0.01 -0.01 -0.02 -0.01 -0.01 -0.02 -0.01 56 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 57 1 0.00 0.07 -0.04 0.00 0.07 -0.04 0.00 0.10 -0.06 58 1 -0.10 -0.19 -0.11 -0.10 -0.19 -0.11 -0.14 -0.27 -0.15 59 1 0.12 -0.03 0.31 0.12 -0.03 0.32 0.17 -0.05 0.43 60 1 0.01 0.22 -0.11 0.01 0.22 -0.11 0.02 0.30 -0.16 61 1 -0.04 -0.07 -0.04 -0.04 -0.07 -0.04 -0.05 -0.09 -0.06 62 6 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 63 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 64 6 -0.00 0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 65 6 -0.00 -0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 67 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 68 1 -0.02 0.03 0.02 0.00 -0.00 -0.00 0.00 -0.00 -0.00 69 1 0.07 -0.05 0.05 -0.01 0.00 -0.00 -0.01 0.00 -0.00 70 1 -0.04 -0.04 -0.13 0.00 0.00 0.01 0.00 0.00 0.01 71 1 -0.05 0.07 0.05 0.00 -0.00 -0.00 0.00 -0.01 -0.00 72 1 0.03 -0.02 0.02 -0.00 0.00 -0.00 -0.00 0.00 -0.00 127 128 129 A A A Frequencies -- 1192.4030 1192.4546 1192.4812 Red. masses -- 1.0987 1.0991 1.0987 Frc consts -- 0.9204 0.9209 0.9205 IR Inten -- 0.0161 0.0301 0.0129 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 2 6 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 3 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 4 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 5 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 6 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 7 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 8 6 -0.00 -0.00 -0.01 0.00 0.00 0.00 0.00 -0.00 0.00 9 6 0.03 0.00 -0.01 -0.01 -0.00 0.00 -0.00 -0.00 0.00 10 6 -0.00 0.02 0.04 0.00 -0.00 -0.01 0.00 -0.00 -0.00 11 6 -0.03 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 12 6 0.00 -0.00 -0.01 -0.00 0.00 0.00 0.00 0.00 -0.00 13 1 0.10 0.00 -0.06 -0.02 -0.00 0.01 -0.00 -0.00 0.00 14 1 -0.28 -0.14 -0.16 0.06 0.03 0.03 0.01 0.00 0.00 15 1 -0.04 0.17 0.44 0.01 -0.04 -0.09 0.00 -0.00 -0.01 16 1 0.31 0.02 -0.16 -0.06 -0.00 0.03 -0.01 -0.00 0.00 17 1 -0.09 -0.05 -0.06 0.02 0.01 0.01 0.00 0.00 0.00 18 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 19 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 20 6 0.00 0.00 -0.00 0.00 0.01 -0.00 -0.00 -0.00 0.00 21 6 -0.00 0.00 0.00 -0.00 0.00 0.01 0.00 -0.00 -0.00 22 6 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 0.00 0.00 0.00 23 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 24 1 0.00 0.01 -0.00 0.01 0.02 -0.01 -0.00 -0.00 0.00 25 1 -0.00 -0.01 -0.01 -0.00 -0.06 -0.03 0.00 0.01 0.00 26 1 -0.01 0.00 0.02 -0.03 0.01 0.09 0.00 -0.00 -0.01 27 1 0.01 0.01 -0.01 0.03 0.06 -0.03 -0.00 -0.01 0.00 28 1 -0.00 -0.00 -0.00 -0.00 -0.02 -0.01 0.00 0.00 0.00 29 6 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 30 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 31 6 0.00 -0.00 -0.00 0.02 -0.01 -0.01 0.02 -0.02 -0.01 32 6 -0.00 -0.00 0.00 -0.01 -0.01 0.04 -0.01 -0.01 0.04 33 6 -0.00 0.00 -0.00 -0.01 0.02 -0.01 -0.01 0.02 -0.01 34 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 35 1 0.00 -0.00 -0.00 0.09 -0.05 -0.06 0.09 -0.06 -0.06 36 1 -0.01 0.01 -0.01 -0.16 0.25 -0.15 -0.17 0.26 -0.16 37 1 -0.00 -0.00 0.01 -0.12 -0.12 0.43 -0.12 -0.12 0.44 38 1 0.01 -0.01 -0.00 0.25 -0.16 -0.15 0.26 -0.17 -0.16 39 1 -0.00 0.00 -0.00 -0.05 0.09 -0.06 -0.05 0.09 -0.06 40 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 41 6 0.00 0.00 -0.01 0.00 0.00 -0.00 -0.00 0.00 0.00 42 6 -0.03 -0.00 -0.01 -0.01 -0.00 -0.00 0.00 0.00 0.00 43 6 0.00 -0.02 0.04 0.00 -0.00 0.01 -0.00 0.00 -0.00 44 6 0.02 0.01 -0.01 0.01 0.00 -0.00 -0.00 -0.00 0.00 45 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 46 1 -0.10 -0.00 -0.06 -0.02 -0.00 -0.01 0.00 0.00 0.00 47 1 0.27 0.14 -0.16 0.06 0.03 -0.03 -0.01 -0.00 0.00 48 1 0.04 -0.17 0.44 0.01 -0.04 0.09 -0.00 0.01 -0.01 49 1 -0.31 -0.02 -0.16 -0.06 -0.00 -0.03 0.01 0.00 0.01 50 1 0.09 0.05 -0.06 0.02 0.01 -0.01 -0.00 -0.00 0.00 51 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 52 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 53 6 0.00 0.00 -0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.00 54 6 0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.00 0.00 -0.00 55 6 -0.00 -0.00 -0.00 0.00 0.01 0.00 0.00 0.00 0.00 56 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 57 1 0.00 0.00 -0.00 -0.00 -0.02 0.01 -0.00 -0.00 0.00 58 1 -0.00 -0.01 -0.01 0.03 0.06 0.03 0.00 0.01 0.00 59 1 0.01 -0.00 0.02 -0.03 0.01 -0.09 -0.00 0.00 -0.01 60 1 0.00 0.01 -0.01 -0.00 -0.06 0.03 -0.00 -0.01 0.00 61 1 -0.00 -0.00 -0.00 0.01 0.02 0.01 0.00 0.00 0.00 62 6 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 63 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 64 6 0.00 -0.00 -0.00 -0.01 0.02 0.01 0.02 -0.02 -0.01 65 6 0.00 0.00 0.00 -0.01 -0.01 -0.04 0.01 0.01 0.04 66 6 -0.00 0.00 -0.00 0.02 -0.01 0.01 -0.02 0.02 -0.01 67 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 68 1 0.00 -0.00 -0.00 -0.05 0.09 0.06 0.06 -0.09 -0.06 69 1 -0.01 0.00 -0.00 0.24 -0.16 0.15 -0.26 0.17 -0.16 70 1 0.00 0.00 0.01 -0.12 -0.12 -0.42 0.13 0.13 0.44 71 1 0.01 -0.01 -0.00 -0.16 0.25 0.15 0.17 -0.26 -0.16 72 1 -0.00 0.00 -0.00 0.09 -0.05 0.06 -0.09 0.06 -0.06 130 131 132 A A A Frequencies -- 1213.6876 1214.0193 1214.1615 Red. masses -- 1.1359 1.1426 1.1432 Frc consts -- 0.9858 0.9922 0.9929 IR Inten -- 0.0044 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 2 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 3 6 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 4 6 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 5 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 6 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 8 6 -0.02 -0.01 -0.01 0.02 0.01 0.01 0.01 0.01 0.01 9 6 0.02 0.00 -0.01 -0.02 -0.00 0.01 -0.02 -0.00 0.01 10 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 11 6 0.02 0.01 0.01 -0.02 -0.01 -0.01 -0.01 -0.01 -0.01 12 6 -0.02 -0.00 0.01 0.03 0.00 -0.01 0.02 0.00 -0.01 13 1 -0.19 -0.01 0.10 0.21 0.01 -0.11 0.14 0.01 -0.07 14 1 0.16 0.08 0.10 -0.20 -0.10 -0.11 -0.13 -0.06 -0.07 15 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 16 1 0.18 0.01 -0.09 -0.21 -0.01 0.11 -0.14 -0.01 0.07 17 1 -0.17 -0.08 -0.10 0.19 0.09 0.11 0.12 0.06 0.07 18 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 19 6 0.00 0.02 0.01 -0.00 -0.03 -0.01 0.00 0.01 0.01 20 6 -0.01 -0.02 0.01 0.01 0.02 -0.01 -0.01 -0.01 0.01 21 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 22 6 -0.00 -0.02 -0.01 0.00 0.02 0.01 -0.00 -0.01 -0.01 23 6 0.01 0.02 -0.01 -0.01 -0.02 0.01 0.01 0.01 -0.01 24 1 0.09 0.17 -0.10 -0.10 -0.20 0.12 0.06 0.11 -0.06 25 1 -0.01 -0.18 -0.10 0.01 0.23 0.12 -0.01 -0.12 -0.06 26 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 27 1 -0.09 -0.17 0.10 0.11 0.21 -0.12 -0.06 -0.11 0.06 28 1 0.01 0.19 0.10 -0.01 -0.22 -0.12 0.01 0.12 0.06 29 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 30 6 0.01 -0.02 0.01 -0.00 0.00 -0.00 0.02 -0.02 0.02 31 6 -0.01 0.01 0.01 0.00 -0.00 -0.00 -0.02 0.01 0.01 32 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 33 6 -0.01 0.01 -0.01 0.00 -0.00 0.00 -0.01 0.02 -0.01 34 6 0.02 -0.01 -0.01 -0.00 0.00 0.00 0.02 -0.02 -0.02 35 1 0.14 -0.09 -0.09 -0.01 0.01 0.01 0.21 -0.14 -0.13 36 1 -0.09 0.14 -0.08 0.01 -0.01 0.01 -0.14 0.21 -0.13 37 1 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 38 1 -0.14 0.09 0.08 0.01 -0.00 -0.00 -0.21 0.14 0.13 39 1 0.09 -0.14 0.09 -0.01 0.01 -0.00 0.13 -0.21 0.13 40 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 41 6 -0.02 -0.01 0.01 -0.02 -0.01 0.01 -0.01 -0.01 0.01 42 6 0.02 0.00 0.01 0.02 0.00 0.01 0.02 0.00 0.01 43 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 44 6 0.02 0.01 -0.01 0.02 0.01 -0.01 0.01 0.01 -0.01 45 6 -0.02 -0.00 -0.01 -0.02 -0.00 -0.01 -0.02 -0.00 -0.01 46 1 -0.19 -0.01 -0.10 -0.21 -0.01 -0.11 -0.14 -0.01 -0.07 47 1 0.16 0.08 -0.10 0.19 0.10 -0.11 0.13 0.06 -0.07 48 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 49 1 0.18 0.01 0.09 0.21 0.01 0.11 0.14 0.01 0.07 50 1 -0.17 -0.08 0.10 -0.19 -0.09 0.11 -0.13 -0.06 0.07 51 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 52 6 0.01 0.02 0.01 0.01 0.02 0.01 -0.01 -0.01 -0.01 53 6 -0.00 -0.02 0.01 -0.00 -0.02 0.01 0.00 0.01 -0.01 54 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 55 6 -0.01 -0.02 -0.01 -0.01 -0.02 -0.01 0.01 0.01 0.01 56 6 0.00 0.02 -0.01 0.00 0.03 -0.01 -0.00 -0.01 0.01 57 1 0.01 0.19 -0.10 0.01 0.22 -0.12 -0.01 -0.12 0.06 58 1 -0.09 -0.17 -0.10 -0.11 -0.20 -0.12 0.06 0.11 0.06 59 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 60 1 -0.01 -0.19 0.10 -0.01 -0.23 0.12 0.01 0.12 -0.06 61 1 0.09 0.17 0.10 0.10 0.20 0.12 -0.06 -0.11 -0.06 62 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 63 6 0.02 -0.01 0.01 0.00 -0.00 0.00 -0.02 0.02 -0.02 64 6 -0.01 0.01 0.01 -0.00 0.00 0.00 0.01 -0.02 -0.01 65 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 66 6 -0.01 0.01 -0.01 -0.00 0.00 -0.00 0.02 -0.01 0.01 67 6 0.01 -0.02 -0.01 0.00 -0.00 -0.00 -0.02 0.02 0.02 68 1 0.09 -0.14 -0.09 0.00 -0.01 -0.00 -0.13 0.21 0.13 69 1 -0.14 0.09 -0.08 -0.01 0.00 -0.00 0.21 -0.14 0.13 70 1 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 71 1 -0.09 0.14 0.08 -0.01 0.01 0.01 0.14 -0.21 -0.13 72 1 0.14 -0.09 0.09 0.01 -0.00 0.00 -0.21 0.14 -0.13 133 134 135 A A A Frequencies -- 1215.1913 1215.2503 1216.3458 Red. masses -- 1.1349 1.1350 1.1392 Frc consts -- 0.9874 0.9876 0.9930 IR Inten -- 1.3655 1.3454 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 2 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 3 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 4 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 5 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 6 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 7 6 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 8 6 0.02 0.01 0.01 -0.01 -0.01 -0.01 0.02 0.01 0.01 9 6 -0.02 -0.00 0.01 0.01 0.00 -0.01 -0.02 -0.00 0.01 10 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 11 6 -0.02 -0.01 -0.01 0.01 0.01 0.01 -0.02 -0.01 -0.01 12 6 0.02 0.00 -0.01 -0.02 -0.00 0.01 0.02 0.00 -0.01 13 1 0.21 0.01 -0.11 -0.15 -0.01 0.08 0.18 0.01 -0.09 14 1 -0.18 -0.09 -0.10 0.13 0.06 0.07 -0.16 -0.08 -0.09 15 1 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 16 1 -0.20 -0.01 0.10 0.14 0.01 -0.07 -0.17 -0.01 0.09 17 1 0.19 0.10 0.11 -0.13 -0.07 -0.08 0.16 0.08 0.09 18 6 -0.00 -0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 19 6 0.00 0.03 0.01 0.00 0.01 0.01 0.00 0.02 0.01 20 6 -0.01 -0.02 0.01 -0.00 -0.01 0.01 -0.01 -0.02 0.01 21 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 22 6 -0.00 -0.02 -0.01 -0.00 -0.01 -0.00 -0.00 -0.02 -0.01 23 6 0.01 0.02 -0.01 0.00 0.01 -0.01 0.01 0.02 -0.01 24 1 0.11 0.21 -0.12 0.04 0.08 -0.05 0.08 0.16 -0.09 25 1 -0.01 -0.22 -0.12 -0.01 -0.08 -0.04 -0.01 -0.17 -0.09 26 1 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 27 1 -0.10 -0.20 0.12 -0.04 -0.08 0.05 -0.08 -0.16 0.09 28 1 0.01 0.24 0.13 0.00 0.09 0.05 0.01 0.18 0.09 29 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 30 6 -0.00 0.00 -0.00 -0.02 0.02 -0.02 -0.01 0.02 -0.01 31 6 0.00 -0.00 -0.00 0.02 -0.01 -0.01 0.02 -0.01 -0.01 32 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 33 6 0.00 -0.00 0.00 0.01 -0.02 0.01 0.01 -0.02 0.01 34 6 -0.00 0.00 0.00 -0.02 0.02 0.02 -0.02 0.01 0.01 35 1 -0.03 0.02 0.02 -0.23 0.15 0.14 -0.16 0.10 0.10 36 1 0.02 -0.03 0.02 0.14 -0.21 0.13 0.10 -0.15 0.09 37 1 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 38 1 0.03 -0.02 -0.02 0.21 -0.14 -0.13 0.15 -0.10 -0.09 39 1 -0.02 0.03 -0.02 -0.14 0.23 -0.14 -0.10 0.16 -0.10 40 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 41 6 0.02 0.01 -0.01 -0.01 -0.01 0.01 -0.02 -0.01 0.01 42 6 -0.02 -0.00 -0.01 0.01 0.00 0.01 0.02 0.00 0.01 43 6 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 6 -0.02 -0.01 0.01 0.01 0.01 -0.01 0.02 0.01 -0.01 45 6 0.02 0.00 0.01 -0.02 -0.00 -0.01 -0.02 -0.00 -0.01 46 1 0.21 0.01 0.11 -0.15 -0.01 -0.08 -0.18 -0.01 -0.09 47 1 -0.18 -0.09 0.10 0.12 0.06 -0.07 0.16 0.08 -0.09 48 1 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 49 1 -0.20 -0.01 -0.10 0.14 0.01 0.07 0.17 0.01 0.09 50 1 0.19 0.10 -0.11 -0.13 -0.07 0.08 -0.16 -0.08 0.09 51 6 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 52 6 0.01 0.02 0.01 0.00 0.01 0.01 -0.01 -0.02 -0.01 53 6 -0.00 -0.02 0.01 -0.00 -0.01 0.00 0.00 0.02 -0.01 54 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 55 6 -0.01 -0.02 -0.01 -0.00 -0.01 -0.01 0.01 0.02 0.01 56 6 0.00 0.03 -0.01 0.00 0.01 -0.01 -0.00 -0.02 0.01 57 1 0.01 0.24 -0.13 0.00 0.09 -0.05 -0.01 -0.18 0.09 58 1 -0.10 -0.20 -0.12 -0.04 -0.08 -0.05 0.08 0.15 0.09 59 1 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 60 1 -0.01 -0.22 0.12 -0.01 -0.08 0.04 0.01 0.17 -0.09 61 1 0.11 0.21 0.12 0.04 0.08 0.05 -0.08 -0.16 -0.09 62 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 63 6 -0.00 0.00 -0.00 -0.02 0.02 -0.02 0.02 -0.01 0.01 64 6 0.00 -0.00 -0.00 0.01 -0.02 -0.01 -0.01 0.02 0.01 65 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 66 6 0.00 -0.00 0.00 0.02 -0.01 0.01 -0.02 0.01 -0.01 67 6 -0.00 0.00 0.00 -0.02 0.02 0.02 0.01 -0.02 -0.01 68 1 -0.02 0.03 0.02 -0.14 0.23 0.14 0.10 -0.16 -0.10 69 1 0.03 -0.02 0.02 0.21 -0.14 0.13 -0.15 0.10 -0.09 70 1 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 71 1 0.02 -0.03 -0.02 0.14 -0.21 -0.13 -0.10 0.15 0.09 72 1 -0.03 0.02 -0.02 -0.23 0.15 -0.14 0.16 -0.10 0.10 136 137 138 A A A Frequencies -- 1242.6164 1242.6264 1254.3213 Red. masses -- 3.9813 3.9878 9.4381 Frc consts -- 3.6220 3.6280 8.7489 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.09 0.00 0.09 0.06 0.00 -0.25 -0.25 -0.00 2 6 -0.11 -0.01 -0.00 -0.01 0.11 -0.00 0.34 -0.09 0.00 3 6 -0.05 -0.10 0.00 -0.10 0.04 -0.00 -0.09 0.34 -0.00 4 6 0.07 -0.09 0.00 -0.09 -0.06 0.00 -0.25 -0.25 0.00 5 6 0.11 0.01 -0.00 0.01 -0.11 -0.00 0.34 -0.09 -0.00 6 6 0.05 0.10 0.00 0.10 -0.04 -0.00 -0.09 0.34 0.00 7 6 -0.14 -0.04 0.00 -0.17 -0.04 -0.00 0.00 -0.00 0.05 8 6 -0.02 -0.01 -0.00 -0.02 -0.01 0.00 -0.01 0.00 -0.02 9 6 0.03 0.02 0.03 0.04 0.02 0.03 0.00 -0.00 -0.01 10 6 -0.01 -0.00 -0.00 -0.01 -0.00 0.00 0.00 -0.00 0.00 11 6 0.03 -0.00 -0.03 0.04 -0.00 -0.03 -0.00 -0.00 -0.01 12 6 -0.02 -0.00 -0.00 -0.03 -0.01 0.00 0.01 0.01 -0.02 13 1 0.17 -0.01 -0.10 0.17 0.00 -0.11 0.11 -0.03 -0.05 14 1 0.11 0.04 0.01 0.15 0.05 0.02 0.05 0.02 0.02 15 1 -0.01 -0.01 -0.01 -0.01 0.00 0.01 0.01 -0.02 -0.06 16 1 0.12 0.03 -0.02 0.15 0.03 -0.02 -0.05 -0.01 0.02 17 1 0.12 0.06 0.09 0.17 0.11 0.12 -0.08 -0.08 -0.05 18 6 -0.02 -0.08 -0.00 0.06 0.21 -0.00 -0.00 0.00 -0.05 19 6 -0.00 -0.01 0.00 0.01 0.03 -0.00 0.01 0.01 0.02 20 6 -0.00 0.02 0.02 0.00 -0.05 -0.04 -0.00 -0.00 0.01 21 6 -0.00 -0.01 0.00 0.00 0.01 0.00 -0.00 0.00 -0.00 22 6 0.01 0.02 -0.02 -0.03 -0.04 0.04 -0.00 0.00 0.01 23 6 -0.00 -0.01 0.00 0.01 0.03 0.00 0.00 -0.01 0.02 24 1 0.03 0.06 -0.05 -0.12 -0.20 0.14 -0.08 -0.08 0.05 25 1 0.02 0.07 0.01 -0.04 -0.18 -0.02 -0.01 -0.05 -0.02 26 1 -0.01 -0.00 0.01 0.00 0.01 0.00 -0.02 0.01 0.06 27 1 0.02 0.06 -0.01 -0.06 -0.17 0.02 0.02 0.05 -0.02 28 1 -0.01 0.11 0.06 -0.00 -0.22 -0.14 -0.03 0.11 0.05 29 6 -0.16 0.16 0.00 0.03 -0.02 0.00 0.00 0.00 0.05 30 6 -0.02 0.02 0.00 0.00 -0.00 -0.00 -0.01 0.00 -0.02 31 6 0.02 -0.05 0.04 -0.00 0.01 -0.01 0.00 -0.00 -0.01 32 6 -0.01 0.01 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 33 6 0.05 -0.02 -0.04 -0.01 0.00 0.01 -0.00 0.00 -0.01 34 6 -0.02 0.02 -0.00 0.00 -0.01 -0.00 0.00 -0.01 -0.02 35 1 0.22 -0.12 -0.15 -0.01 0.01 0.02 0.11 -0.03 -0.05 36 1 0.13 -0.14 0.02 -0.02 0.02 -0.01 0.03 -0.04 0.02 37 1 -0.01 0.01 -0.00 0.01 0.00 -0.01 0.02 0.02 -0.06 38 1 0.14 -0.13 -0.02 -0.02 0.02 0.00 -0.04 0.03 0.02 39 1 0.12 -0.21 0.15 -0.02 0.06 -0.03 -0.03 0.11 -0.05 40 6 0.14 0.04 0.00 0.17 0.04 -0.00 0.00 -0.00 -0.05 41 6 0.02 0.01 -0.00 0.02 0.01 0.00 -0.01 0.00 0.02 42 6 -0.03 -0.02 0.03 -0.04 -0.02 0.03 0.00 -0.00 0.01 43 6 0.01 0.00 -0.00 0.01 0.00 0.00 0.00 -0.00 -0.00 44 6 -0.03 0.00 -0.03 -0.04 0.00 -0.03 -0.00 -0.00 0.01 45 6 0.02 0.00 -0.00 0.03 0.01 0.00 0.01 0.01 0.02 46 1 -0.17 0.01 -0.10 -0.17 -0.00 -0.11 0.11 -0.03 0.05 47 1 -0.11 -0.04 0.01 -0.15 -0.05 0.02 0.05 0.02 -0.02 48 1 0.01 0.01 -0.01 0.01 -0.00 0.01 0.01 -0.02 0.06 49 1 -0.12 -0.03 -0.02 -0.15 -0.03 -0.02 -0.05 -0.01 -0.02 50 1 -0.12 -0.06 0.09 -0.17 -0.11 0.12 -0.08 -0.08 0.05 51 6 0.02 0.08 -0.00 -0.06 -0.21 -0.00 -0.00 0.00 0.05 52 6 0.00 0.01 0.00 -0.01 -0.03 0.00 0.00 -0.01 -0.02 53 6 -0.01 -0.02 -0.02 0.03 0.04 0.04 -0.00 0.00 -0.01 54 6 0.00 0.01 0.00 -0.00 -0.01 0.00 -0.00 0.00 0.00 55 6 0.00 -0.02 0.02 -0.00 0.05 -0.04 -0.00 -0.00 -0.01 56 6 0.00 0.01 0.00 -0.01 -0.03 -0.00 0.01 0.01 -0.02 57 1 0.01 -0.11 0.06 0.00 0.22 -0.14 -0.03 0.11 -0.05 58 1 -0.02 -0.06 -0.01 0.06 0.17 0.02 0.02 0.05 0.02 59 1 0.01 0.00 0.01 -0.00 -0.01 0.00 -0.02 0.01 -0.06 60 1 -0.02 -0.07 0.01 0.04 0.18 -0.02 -0.01 -0.05 0.02 61 1 -0.03 -0.06 -0.05 0.12 0.20 0.14 -0.08 -0.08 -0.05 62 6 0.16 -0.16 0.00 -0.03 0.02 0.00 0.00 0.00 -0.05 63 6 0.02 -0.02 -0.00 -0.00 0.01 -0.00 0.00 -0.01 0.02 64 6 -0.05 0.02 -0.04 0.01 -0.00 0.01 -0.00 0.00 0.01 65 6 0.01 -0.01 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 66 6 -0.02 0.05 0.04 0.00 -0.01 -0.01 0.00 -0.00 0.01 67 6 0.02 -0.02 0.00 -0.00 0.00 -0.00 -0.01 0.00 0.02 68 1 -0.12 0.21 0.15 0.02 -0.06 -0.03 -0.03 0.11 0.05 69 1 -0.14 0.13 -0.02 0.02 -0.02 0.00 -0.04 0.03 -0.02 70 1 0.01 -0.01 -0.00 -0.01 -0.00 -0.01 0.02 0.02 0.06 71 1 -0.13 0.14 0.02 0.02 -0.02 -0.01 0.03 -0.04 -0.02 72 1 -0.22 0.12 -0.15 0.01 -0.01 0.02 0.11 -0.03 0.04 139 140 141 A A A Frequencies -- 1327.7943 1327.8324 1327.8552 Red. masses -- 3.6031 3.6064 3.6960 Frc consts -- 3.7428 3.7464 3.8396 IR Inten -- 2.8790 2.8738 0.9799 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 -0.00 -0.01 -0.01 0.02 -0.01 -0.01 -0.01 2 6 -0.01 -0.02 0.01 0.00 0.03 0.01 -0.01 0.00 -0.01 3 6 0.01 0.01 0.02 0.03 0.01 -0.01 -0.00 0.01 -0.01 4 6 0.03 -0.03 0.00 -0.00 -0.01 -0.02 0.01 0.01 -0.01 5 6 -0.01 -0.02 -0.01 0.00 0.03 -0.01 0.01 -0.00 -0.01 6 6 0.01 0.01 -0.02 0.03 0.00 0.01 0.00 -0.01 -0.01 7 6 -0.03 0.06 0.16 -0.02 -0.03 -0.07 -0.01 0.06 0.13 8 6 -0.05 -0.03 -0.05 0.01 0.01 0.02 -0.04 -0.03 -0.04 9 6 0.08 0.00 -0.05 -0.03 0.00 0.03 0.06 -0.00 -0.04 10 6 -0.01 0.02 0.06 0.00 -0.01 -0.03 -0.01 0.02 0.05 11 6 -0.06 -0.04 -0.05 0.03 0.02 0.02 -0.05 -0.03 -0.04 12 6 0.05 -0.01 -0.05 -0.03 0.00 0.02 0.05 -0.01 -0.04 13 1 0.22 -0.00 -0.14 -0.06 -0.00 0.04 0.16 0.00 -0.10 14 1 0.19 0.09 0.09 -0.05 -0.03 -0.03 0.14 0.07 0.07 15 1 0.00 -0.01 -0.03 -0.00 0.01 0.01 0.00 -0.01 -0.03 16 1 -0.19 -0.01 0.09 0.11 0.01 -0.04 -0.16 -0.01 0.07 17 1 -0.17 -0.10 -0.12 0.10 0.06 0.07 -0.14 -0.08 -0.10 18 6 -0.05 0.03 0.14 -0.05 -0.01 0.11 -0.05 0.02 0.12 19 6 0.01 -0.05 -0.04 0.00 -0.04 -0.04 0.01 -0.04 -0.04 20 6 0.04 0.06 -0.05 0.03 0.05 -0.03 0.03 0.05 -0.04 21 6 -0.02 0.01 0.05 -0.02 0.00 0.04 -0.02 0.01 0.05 22 6 -0.00 -0.07 -0.04 0.00 -0.05 -0.04 0.00 -0.06 -0.04 23 6 0.03 0.04 -0.05 0.02 0.03 -0.03 0.03 0.04 -0.04 24 1 0.08 0.14 -0.11 0.08 0.14 -0.10 0.07 0.13 -0.10 25 1 0.01 0.16 0.08 0.01 0.15 0.06 0.01 0.15 0.07 26 1 0.01 -0.00 -0.03 0.01 -0.00 -0.02 0.01 -0.00 -0.03 27 1 -0.08 -0.17 0.08 -0.05 -0.10 0.06 -0.07 -0.13 0.07 28 1 0.00 -0.20 -0.12 -0.00 -0.12 -0.08 -0.00 -0.15 -0.10 29 6 -0.01 0.02 -0.02 -0.06 -0.05 0.18 -0.04 -0.04 0.12 30 6 -0.00 -0.00 0.00 -0.03 0.06 -0.06 -0.02 0.04 -0.04 31 6 -0.01 -0.00 0.01 0.07 -0.04 -0.05 0.05 -0.03 -0.04 32 6 0.00 0.00 -0.01 -0.02 -0.02 0.07 -0.01 -0.01 0.05 33 6 0.01 -0.01 0.00 -0.04 0.07 -0.06 -0.03 0.05 -0.04 34 6 -0.01 0.01 0.01 0.06 -0.02 -0.06 0.04 -0.02 -0.04 35 1 0.01 -0.00 -0.00 0.20 -0.11 -0.14 0.12 -0.07 -0.09 36 1 0.00 -0.00 -0.01 0.12 -0.18 0.10 0.08 -0.12 0.06 37 1 -0.00 -0.00 0.00 0.01 0.01 -0.04 0.01 0.01 -0.03 38 1 0.04 -0.03 -0.01 -0.18 0.12 0.10 -0.12 0.08 0.06 39 1 0.02 -0.04 0.03 -0.11 0.19 -0.14 -0.07 0.12 -0.09 40 6 -0.03 0.06 -0.16 -0.01 -0.04 0.08 0.02 -0.06 0.13 41 6 -0.05 -0.03 0.05 0.02 0.01 -0.02 0.04 0.03 -0.04 42 6 0.08 0.00 0.05 -0.03 0.00 -0.03 -0.06 0.00 -0.04 43 6 -0.01 0.02 -0.06 0.00 -0.01 0.03 0.01 -0.02 0.05 44 6 -0.06 -0.04 0.05 0.04 0.02 -0.02 0.05 0.03 -0.04 45 6 0.05 -0.01 0.05 -0.03 0.00 -0.03 -0.05 0.01 -0.04 46 1 0.21 -0.00 0.13 -0.07 -0.00 -0.05 -0.16 -0.00 -0.10 47 1 0.19 0.09 -0.09 -0.06 -0.03 0.04 -0.14 -0.07 0.07 48 1 0.00 -0.01 0.03 -0.00 0.01 -0.02 -0.00 0.01 -0.03 49 1 -0.19 -0.01 -0.09 0.12 0.01 0.05 0.15 0.01 0.07 50 1 -0.17 -0.09 0.12 0.10 0.06 -0.07 0.13 0.07 -0.10 51 6 -0.05 0.03 -0.14 -0.05 -0.01 -0.10 0.06 -0.02 0.13 52 6 0.03 0.04 0.05 0.02 0.02 0.03 -0.03 -0.04 -0.04 53 6 -0.00 -0.07 0.04 0.00 -0.04 0.04 -0.00 0.06 -0.04 54 6 -0.02 0.01 -0.05 -0.01 0.00 -0.04 0.02 -0.01 0.05 55 6 0.03 0.05 0.05 0.02 0.05 0.03 -0.03 -0.06 -0.04 56 6 0.01 -0.05 0.04 0.00 -0.04 0.03 -0.01 0.05 -0.04 57 1 0.00 -0.19 0.12 -0.00 -0.10 0.07 0.00 0.16 -0.11 58 1 -0.08 -0.17 -0.08 -0.05 -0.09 -0.05 0.07 0.14 0.07 59 1 0.01 -0.00 0.03 0.01 -0.00 0.02 -0.01 0.00 -0.03 60 1 0.01 0.16 -0.07 0.01 0.14 -0.06 -0.01 -0.16 0.07 61 1 0.08 0.14 0.10 0.08 0.13 0.09 -0.08 -0.14 -0.11 62 6 -0.01 0.02 0.02 -0.05 -0.05 -0.17 0.04 0.04 0.13 63 6 -0.01 0.01 -0.01 0.05 -0.02 0.05 -0.04 0.02 -0.04 64 6 0.01 -0.01 -0.00 -0.04 0.07 0.05 0.03 -0.05 -0.04 65 6 0.00 0.00 0.01 -0.02 -0.02 -0.06 0.01 0.01 0.05 66 6 -0.01 -0.00 -0.01 0.07 -0.04 0.05 -0.05 0.03 -0.04 67 6 -0.00 -0.00 -0.00 -0.02 0.06 0.05 0.02 -0.04 -0.04 68 1 0.02 -0.05 -0.03 -0.10 0.18 0.13 0.08 -0.14 -0.10 69 1 0.04 -0.03 0.02 -0.17 0.12 -0.09 0.13 -0.09 0.07 70 1 -0.00 -0.00 -0.00 0.01 0.01 0.04 -0.01 -0.01 -0.03 71 1 0.00 0.00 0.01 0.12 -0.17 -0.09 -0.09 0.13 0.07 72 1 0.00 0.00 -0.00 0.19 -0.11 0.14 -0.14 0.08 -0.10 142 143 144 A A A Frequencies -- 1331.0499 1331.1403 1334.5732 Red. masses -- 3.5156 3.5374 3.8751 Frc consts -- 3.6698 3.6930 4.0665 IR Inten -- 0.0000 0.0001 0.0002 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 0.01 0.01 -0.02 0.03 0.03 0.01 2 6 0.01 -0.01 -0.02 -0.01 -0.01 0.01 -0.04 0.01 -0.01 3 6 -0.01 0.01 0.02 0.01 0.01 0.01 0.01 -0.04 0.01 4 6 0.01 -0.01 0.00 -0.01 -0.01 -0.02 0.03 0.03 -0.01 5 6 -0.01 0.01 -0.02 0.01 0.01 0.01 -0.04 0.01 0.01 6 6 0.01 -0.01 0.02 -0.01 -0.01 0.01 0.01 -0.04 -0.01 7 6 0.01 -0.06 -0.15 0.01 -0.04 -0.09 -0.02 0.06 0.13 8 6 0.04 0.03 0.05 0.02 0.02 0.03 -0.04 -0.03 -0.04 9 6 -0.07 0.00 0.05 -0.04 0.00 0.03 0.06 -0.00 -0.04 10 6 0.01 -0.02 -0.06 0.00 -0.01 -0.03 -0.01 0.02 0.05 11 6 0.06 0.04 0.05 0.04 0.02 0.03 -0.06 -0.03 -0.04 12 6 -0.05 0.01 0.05 -0.03 0.00 0.03 0.05 -0.00 -0.04 13 1 -0.19 0.00 0.12 -0.11 0.00 0.07 0.15 0.00 -0.09 14 1 -0.17 -0.08 -0.08 -0.10 -0.05 -0.05 0.14 0.07 0.07 15 1 -0.00 0.01 0.02 -0.00 0.01 0.01 0.00 -0.01 -0.02 16 1 0.19 0.01 -0.09 0.11 0.01 -0.05 -0.16 -0.01 0.07 17 1 0.17 0.10 0.12 0.09 0.05 0.07 -0.13 -0.07 -0.09 18 6 -0.06 0.01 0.15 0.03 -0.01 -0.09 0.06 -0.02 -0.13 19 6 0.01 -0.05 -0.05 -0.00 0.03 0.03 -0.00 0.05 0.04 20 6 0.04 0.06 -0.05 -0.02 -0.03 0.03 -0.03 -0.06 0.04 21 6 -0.02 0.01 0.06 0.01 -0.00 -0.03 0.02 -0.01 -0.05 22 6 0.00 -0.07 -0.05 0.00 0.04 0.03 -0.00 0.06 0.04 23 6 0.03 0.04 -0.05 -0.02 -0.02 0.03 -0.03 -0.04 0.04 24 1 0.10 0.17 -0.12 -0.05 -0.09 0.07 -0.07 -0.13 0.09 25 1 0.02 0.19 0.09 -0.01 -0.10 -0.05 -0.01 -0.16 -0.07 26 1 0.01 -0.00 -0.02 -0.00 0.00 0.01 -0.01 0.00 0.02 27 1 -0.08 -0.17 0.09 0.05 0.10 -0.05 0.07 0.14 -0.07 28 1 -0.00 -0.19 -0.12 -0.00 0.11 0.07 0.00 0.15 0.09 29 6 -0.00 0.00 -0.00 -0.05 -0.05 0.18 -0.04 -0.04 0.13 30 6 -0.00 0.00 -0.00 -0.02 0.06 -0.06 -0.02 0.04 -0.04 31 6 0.00 -0.00 0.00 0.07 -0.04 -0.06 0.06 -0.03 -0.04 32 6 0.00 0.00 -0.00 -0.02 -0.02 0.07 -0.01 -0.01 0.05 33 6 0.00 -0.00 -0.00 -0.04 0.08 -0.06 -0.03 0.06 -0.04 34 6 -0.00 0.00 0.00 0.06 -0.03 -0.06 0.04 -0.02 -0.04 35 1 0.00 -0.00 -0.00 0.20 -0.11 -0.14 0.13 -0.08 -0.10 36 1 0.00 -0.00 0.00 0.12 -0.18 0.10 0.09 -0.13 0.07 37 1 0.00 -0.00 0.00 0.01 0.01 -0.03 0.01 0.01 -0.02 38 1 0.00 -0.00 -0.00 -0.18 0.13 0.10 -0.13 0.09 0.07 39 1 0.00 -0.01 0.00 -0.11 0.20 -0.14 -0.08 0.13 -0.10 40 6 -0.01 0.06 -0.15 -0.01 0.04 -0.09 -0.02 0.06 -0.13 41 6 -0.04 -0.03 0.05 -0.03 -0.02 0.03 -0.04 -0.03 0.04 42 6 0.07 -0.00 0.05 0.04 -0.00 0.03 0.06 -0.00 0.04 43 6 -0.01 0.02 -0.06 -0.00 0.01 -0.03 -0.01 0.02 -0.05 44 6 -0.06 -0.04 0.05 -0.04 -0.02 0.03 -0.06 -0.03 0.04 45 6 0.05 -0.01 0.05 0.03 -0.00 0.03 0.05 -0.00 0.04 46 1 0.19 -0.00 0.12 0.12 -0.00 0.07 0.15 0.00 0.09 47 1 0.17 0.08 -0.08 0.10 0.05 -0.05 0.14 0.07 -0.07 48 1 0.00 -0.01 0.02 0.00 -0.01 0.01 0.00 -0.01 0.02 49 1 -0.19 -0.01 -0.09 -0.11 -0.01 -0.05 -0.16 -0.01 -0.07 50 1 -0.17 -0.10 0.12 -0.09 -0.05 0.07 -0.13 -0.07 0.09 51 6 0.06 -0.01 0.15 -0.03 0.01 -0.09 0.06 -0.02 0.13 52 6 -0.03 -0.04 -0.05 0.02 0.02 0.03 -0.03 -0.04 -0.04 53 6 -0.00 0.07 -0.05 -0.00 -0.04 0.03 -0.00 0.06 -0.04 54 6 0.02 -0.01 0.06 -0.01 0.00 -0.03 0.02 -0.01 0.05 55 6 -0.04 -0.06 -0.05 0.02 0.03 0.03 -0.03 -0.06 -0.04 56 6 -0.01 0.05 -0.05 0.00 -0.03 0.03 -0.00 0.05 -0.04 57 1 0.00 0.19 -0.12 0.00 -0.11 0.07 0.00 0.15 -0.09 58 1 0.08 0.17 0.09 -0.05 -0.10 -0.05 0.07 0.14 0.07 59 1 -0.01 0.00 -0.02 0.00 -0.00 0.01 -0.01 0.00 -0.02 60 1 -0.02 -0.19 0.09 0.01 0.10 -0.05 -0.01 -0.16 0.07 61 1 -0.10 -0.17 -0.12 0.05 0.09 0.07 -0.07 -0.13 -0.09 62 6 0.00 -0.00 -0.00 0.05 0.05 0.18 -0.04 -0.04 -0.13 63 6 0.00 -0.00 0.00 -0.06 0.03 -0.06 0.04 -0.02 0.04 64 6 -0.00 0.00 -0.00 0.04 -0.08 -0.06 -0.03 0.06 0.04 65 6 -0.00 -0.00 -0.00 0.02 0.02 0.07 -0.01 -0.01 -0.05 66 6 -0.00 0.00 0.00 -0.07 0.04 -0.06 0.06 -0.03 0.04 67 6 0.00 -0.00 -0.00 0.02 -0.06 -0.06 -0.02 0.04 0.04 68 1 -0.00 0.01 0.00 0.11 -0.20 -0.14 -0.08 0.13 0.10 69 1 -0.00 0.00 -0.00 0.18 -0.13 0.10 -0.13 0.09 -0.07 70 1 -0.00 0.00 0.00 -0.01 -0.01 -0.03 0.01 0.01 0.02 71 1 -0.00 0.00 0.00 -0.12 0.18 0.10 0.09 -0.13 -0.07 72 1 -0.00 0.00 -0.00 -0.20 0.11 -0.14 0.13 -0.08 0.10 145 146 147 A A A Frequencies -- 1346.1336 1362.9895 1363.5900 Red. masses -- 5.2549 5.1069 1.6930 Frc consts -- 5.6104 5.5898 1.8547 IR Inten -- 0.0000 0.0000 0.0002 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 0.14 0.00 -0.14 0.14 0.00 -0.01 0.01 0.00 2 6 -0.05 -0.20 0.00 0.05 0.20 0.00 0.01 0.01 -0.01 3 6 0.20 0.05 0.00 0.20 0.05 -0.00 0.01 0.01 0.00 4 6 -0.14 0.14 -0.00 0.14 -0.14 0.00 0.01 -0.01 0.00 5 6 -0.05 -0.20 -0.00 -0.05 -0.20 0.00 -0.01 -0.01 -0.01 6 6 0.20 0.05 -0.00 -0.20 -0.05 -0.00 -0.01 -0.01 0.00 7 6 -0.12 -0.03 0.00 0.12 0.03 0.00 0.01 0.00 -0.01 8 6 -0.03 -0.02 -0.01 0.05 0.02 0.02 -0.05 -0.02 -0.02 9 6 0.02 0.02 0.03 -0.02 -0.02 -0.03 0.02 0.00 -0.01 10 6 0.00 0.00 0.00 -0.00 -0.01 -0.01 -0.01 0.02 0.06 11 6 0.03 -0.00 -0.03 -0.02 0.01 0.03 -0.02 -0.01 -0.00 12 6 -0.04 -0.00 0.01 0.02 0.00 -0.01 0.06 0.01 -0.02 13 1 0.16 0.00 -0.09 -0.10 0.00 0.05 -0.25 -0.01 0.14 14 1 0.12 0.04 0.02 -0.10 -0.03 -0.01 -0.11 -0.05 -0.05 15 1 0.00 0.00 -0.00 -0.01 0.01 0.04 0.02 -0.06 -0.16 16 1 0.13 0.02 -0.02 -0.15 -0.02 0.04 0.11 0.01 -0.05 17 1 0.14 0.08 0.09 -0.18 -0.11 -0.12 0.21 0.11 0.13 18 6 0.03 0.12 0.00 0.03 0.12 -0.00 0.00 0.01 0.01 19 6 0.00 0.04 0.01 0.00 0.02 0.01 0.01 0.07 0.03 20 6 0.00 -0.03 -0.03 0.01 -0.02 -0.03 -0.01 -0.02 0.00 21 6 -0.00 -0.00 0.00 -0.01 -0.00 0.01 0.02 -0.01 -0.06 22 6 -0.02 -0.02 0.03 -0.02 -0.02 0.03 0.00 0.02 0.01 23 6 0.02 0.03 -0.01 0.02 0.05 -0.02 -0.03 -0.06 0.02 24 1 -0.08 -0.14 0.09 -0.11 -0.18 0.12 0.12 0.22 -0.14 25 1 -0.03 -0.13 -0.02 -0.03 -0.15 -0.04 0.01 0.12 0.05 26 1 -0.00 -0.00 -0.00 0.01 -0.01 -0.03 -0.06 0.02 0.17 27 1 -0.04 -0.12 0.02 -0.03 -0.10 0.01 -0.06 -0.12 0.06 28 1 -0.00 -0.16 -0.09 0.00 -0.10 -0.06 -0.01 -0.27 -0.15 29 6 0.09 -0.09 0.00 -0.09 0.09 -0.00 -0.01 0.01 -0.00 30 6 0.02 -0.03 0.01 -0.02 0.03 -0.01 -0.00 0.00 -0.00 31 6 -0.01 0.03 -0.03 0.01 -0.02 0.03 0.00 -0.00 0.00 32 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 33 6 -0.03 0.01 0.03 0.02 -0.01 -0.03 0.00 0.00 -0.00 34 6 0.03 -0.02 -0.01 -0.03 0.02 0.01 -0.00 0.00 0.00 35 1 -0.14 0.08 0.09 0.13 -0.07 -0.08 0.00 -0.00 -0.00 36 1 -0.09 0.10 -0.02 0.08 -0.10 0.02 0.00 -0.01 0.00 37 1 -0.00 0.00 0.00 0.01 -0.00 -0.00 0.00 0.00 -0.01 38 1 -0.10 0.09 0.02 0.10 -0.08 -0.02 0.01 -0.01 -0.00 39 1 -0.08 0.14 -0.09 0.08 -0.14 0.09 0.01 -0.02 0.01 40 6 -0.12 -0.03 -0.00 -0.12 -0.03 0.00 -0.01 -0.00 -0.01 41 6 -0.03 -0.02 0.01 -0.05 -0.02 0.02 0.06 0.02 -0.02 42 6 0.02 0.02 -0.03 0.02 0.02 -0.03 -0.02 -0.00 -0.01 43 6 0.00 0.00 -0.00 0.00 0.01 -0.01 0.01 -0.02 0.06 44 6 0.03 -0.00 0.03 0.02 -0.01 0.03 0.02 0.01 -0.00 45 6 -0.04 -0.00 -0.01 -0.02 -0.00 -0.01 -0.06 -0.01 -0.02 46 1 0.16 0.00 0.09 0.10 -0.00 0.05 0.25 0.01 0.14 47 1 0.12 0.04 -0.02 0.10 0.03 -0.01 0.11 0.05 -0.05 48 1 0.00 0.00 0.00 0.01 -0.01 0.04 -0.02 0.06 -0.16 49 1 0.13 0.02 0.02 0.15 0.02 0.04 -0.11 -0.01 -0.05 50 1 0.14 0.08 -0.09 0.18 0.10 -0.12 -0.21 -0.11 0.13 51 6 0.03 0.12 -0.00 -0.03 -0.12 -0.00 -0.00 -0.01 0.01 52 6 0.02 0.03 0.01 -0.02 -0.05 -0.02 0.03 0.06 0.02 53 6 -0.02 -0.02 -0.03 0.02 0.02 0.03 -0.00 -0.02 0.01 54 6 -0.00 -0.00 -0.00 0.01 0.00 0.01 -0.02 0.01 -0.06 55 6 0.00 -0.03 0.03 -0.01 0.02 -0.03 0.01 0.02 0.00 56 6 0.00 0.04 -0.01 -0.00 -0.02 0.01 -0.01 -0.07 0.03 57 1 -0.00 -0.16 0.09 -0.00 0.10 -0.06 0.01 0.27 -0.15 58 1 -0.04 -0.12 -0.02 0.03 0.10 0.01 0.06 0.12 0.06 59 1 -0.00 -0.00 0.00 -0.01 0.01 -0.03 0.07 -0.02 0.17 60 1 -0.03 -0.13 0.02 0.03 0.15 -0.04 -0.01 -0.12 0.06 61 1 -0.08 -0.14 -0.09 0.10 0.18 0.11 -0.12 -0.22 -0.14 62 6 0.09 -0.09 -0.00 0.09 -0.09 -0.00 0.01 -0.01 -0.00 63 6 0.03 -0.02 0.01 0.03 -0.02 0.01 0.00 -0.00 0.00 64 6 -0.03 0.01 -0.03 -0.02 0.01 -0.03 -0.00 -0.00 -0.00 65 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 66 6 -0.01 0.03 0.03 -0.01 0.02 0.03 -0.00 0.00 0.00 67 6 0.02 -0.03 -0.01 0.02 -0.03 -0.01 0.00 -0.01 -0.00 68 1 -0.08 0.14 0.09 -0.08 0.14 0.09 -0.01 0.02 0.01 69 1 -0.10 0.09 -0.02 -0.10 0.09 -0.03 -0.01 0.01 -0.00 70 1 -0.00 0.00 -0.00 -0.01 0.00 -0.00 -0.00 -0.00 -0.01 71 1 -0.09 0.10 0.02 -0.08 0.10 0.02 -0.00 0.00 -0.00 72 1 -0.14 0.08 -0.09 -0.13 0.07 -0.08 -0.00 0.00 -0.00 148 149 150 A A A Frequencies -- 1363.7266 1363.7691 1364.3156 Red. masses -- 1.6703 1.6372 1.6725 Frc consts -- 1.8302 1.7940 1.8342 IR Inten -- 0.0067 0.0030 0.1143 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.01 0.01 0.01 0.00 -0.01 0.01 -0.00 2 6 0.00 0.00 -0.00 -0.01 0.00 -0.00 0.01 0.00 -0.00 3 6 -0.00 -0.00 -0.00 0.00 -0.01 0.00 -0.00 -0.01 -0.00 4 6 0.00 0.00 0.01 0.01 0.01 -0.00 -0.01 0.01 0.00 5 6 -0.00 -0.00 -0.00 -0.01 0.00 0.00 0.01 0.00 0.00 6 6 0.00 0.00 -0.00 0.00 -0.01 -0.00 -0.01 -0.01 0.00 7 6 -0.00 0.00 0.00 -0.00 0.00 0.01 0.00 -0.00 -0.01 8 6 0.04 0.02 0.02 0.05 0.02 0.02 -0.06 -0.02 -0.02 9 6 -0.02 -0.00 0.00 -0.02 -0.00 0.00 0.02 0.00 -0.01 10 6 0.00 -0.02 -0.04 0.01 -0.02 -0.05 -0.01 0.02 0.06 11 6 0.02 0.01 0.00 0.02 0.01 0.00 -0.02 -0.01 -0.00 12 6 -0.04 -0.00 0.02 -0.05 -0.01 0.02 0.06 0.01 -0.02 13 1 0.17 0.00 -0.10 0.22 0.01 -0.12 -0.25 -0.01 0.14 14 1 0.08 0.04 0.04 0.10 0.05 0.05 -0.11 -0.05 -0.05 15 1 -0.01 0.04 0.11 -0.01 0.06 0.14 0.02 -0.06 -0.16 16 1 -0.08 -0.01 0.04 -0.11 -0.01 0.05 0.11 0.01 -0.05 17 1 -0.15 -0.07 -0.09 -0.19 -0.10 -0.12 0.22 0.11 0.14 18 6 -0.00 0.00 0.00 0.00 -0.00 -0.01 0.00 -0.00 -0.01 19 6 0.00 0.04 0.01 -0.01 -0.06 -0.02 -0.01 -0.07 -0.02 20 6 -0.00 -0.01 0.00 0.01 0.02 -0.00 0.01 0.02 -0.01 21 6 0.01 -0.00 -0.03 -0.02 0.01 0.06 -0.02 0.01 0.06 22 6 0.00 0.01 0.00 -0.00 -0.02 -0.00 -0.00 -0.02 -0.01 23 6 -0.01 -0.03 0.01 0.02 0.05 -0.02 0.03 0.06 -0.02 24 1 0.06 0.12 -0.08 -0.11 -0.21 0.13 -0.12 -0.22 0.14 25 1 0.01 0.07 0.03 -0.01 -0.12 -0.05 -0.01 -0.12 -0.05 26 1 -0.04 0.01 0.09 0.06 -0.02 -0.15 0.06 -0.02 -0.17 27 1 -0.03 -0.06 0.03 0.05 0.10 -0.05 0.05 0.11 -0.06 28 1 -0.01 -0.14 -0.08 0.01 0.23 0.13 0.01 0.26 0.15 29 6 0.00 0.00 -0.01 -0.00 -0.00 0.01 0.00 -0.00 -0.00 30 6 -0.04 0.06 -0.03 0.02 -0.03 0.02 -0.00 0.00 -0.00 31 6 0.02 -0.02 -0.01 -0.01 0.01 0.00 0.00 -0.00 -0.00 32 6 -0.02 -0.02 0.07 0.01 0.01 -0.04 -0.00 -0.00 0.01 33 6 -0.02 0.02 -0.01 0.01 -0.01 0.00 -0.00 0.00 0.00 34 6 0.06 -0.04 -0.03 -0.03 0.02 0.02 0.01 -0.00 -0.00 35 1 -0.24 0.15 0.16 0.14 -0.09 -0.09 -0.03 0.02 0.02 36 1 -0.08 0.11 -0.06 0.05 -0.07 0.04 -0.01 0.01 -0.01 37 1 0.05 0.05 -0.18 -0.03 -0.03 0.11 0.00 0.00 -0.01 38 1 0.11 -0.08 -0.06 -0.07 0.05 0.04 0.00 -0.00 -0.00 39 1 0.15 -0.24 0.16 -0.09 0.14 -0.09 0.01 -0.01 0.01 40 6 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 -0.00 0.01 41 6 -0.04 -0.02 0.02 0.05 0.02 -0.02 -0.06 -0.02 0.02 42 6 0.01 0.00 0.00 -0.02 -0.00 -0.00 0.02 0.00 0.01 43 6 -0.00 0.02 -0.04 0.01 -0.02 0.05 -0.01 0.02 -0.06 44 6 -0.01 -0.01 0.00 0.02 0.01 -0.00 -0.02 -0.01 0.00 45 6 0.04 0.00 0.02 -0.05 -0.01 -0.02 0.06 0.01 0.02 46 1 -0.16 -0.00 -0.09 0.22 0.01 0.13 -0.25 -0.01 -0.14 47 1 -0.07 -0.03 0.04 0.10 0.05 -0.05 -0.11 -0.05 0.05 48 1 0.01 -0.04 0.10 -0.01 0.06 -0.15 0.02 -0.06 0.16 49 1 0.07 0.01 0.03 -0.11 -0.01 -0.05 0.11 0.01 0.05 50 1 0.14 0.07 -0.09 -0.20 -0.10 0.13 0.22 0.11 -0.14 51 6 0.00 -0.00 0.00 0.00 -0.00 0.01 0.00 -0.00 0.01 52 6 0.01 0.03 0.01 0.02 0.05 0.02 0.03 0.06 0.02 53 6 -0.00 -0.01 0.00 -0.00 -0.02 0.00 -0.00 -0.02 0.01 54 6 -0.01 0.00 -0.04 -0.02 0.01 -0.05 -0.02 0.01 -0.06 55 6 0.00 0.01 0.00 0.01 0.02 0.00 0.01 0.02 0.01 56 6 -0.00 -0.04 0.01 -0.01 -0.06 0.02 -0.01 -0.07 0.02 57 1 0.01 0.15 -0.08 0.01 0.22 -0.13 0.01 0.26 -0.15 58 1 0.03 0.07 0.03 0.05 0.10 0.05 0.05 0.11 0.06 59 1 0.04 -0.01 0.10 0.06 -0.02 0.15 0.06 -0.02 0.17 60 1 -0.01 -0.07 0.03 -0.01 -0.11 0.05 -0.01 -0.12 0.05 61 1 -0.07 -0.13 -0.08 -0.11 -0.20 -0.13 -0.12 -0.22 -0.14 62 6 -0.00 -0.00 -0.01 -0.00 -0.00 -0.01 0.00 -0.00 0.00 63 6 -0.06 0.04 -0.03 -0.03 0.02 -0.01 0.01 -0.00 0.00 64 6 0.02 -0.02 -0.01 0.01 -0.01 -0.00 -0.00 0.00 -0.00 65 6 0.02 0.02 0.07 0.01 0.01 0.04 -0.00 -0.00 -0.01 66 6 -0.02 0.02 -0.01 -0.01 0.01 -0.00 0.00 -0.00 0.00 67 6 0.04 -0.06 -0.03 0.02 -0.03 -0.01 -0.00 0.00 0.00 68 1 -0.15 0.24 0.16 -0.08 0.13 0.09 0.01 -0.01 -0.01 69 1 -0.11 0.08 -0.06 -0.06 0.04 -0.04 0.00 -0.00 0.00 70 1 -0.05 -0.05 -0.19 -0.03 -0.03 -0.10 0.00 0.00 0.02 71 1 0.08 -0.11 -0.06 0.04 -0.06 -0.04 -0.01 0.02 0.01 72 1 0.24 -0.15 0.16 0.13 -0.08 0.09 -0.03 0.02 -0.02 151 152 153 A A A Frequencies -- 1364.3756 1365.0483 1429.8491 Red. masses -- 1.6700 1.6222 5.7246 Frc consts -- 1.8317 1.7809 6.8956 IR Inten -- 0.1073 3.9939 19.6166 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.01 -0.00 -0.00 -0.00 0.20 -0.19 -0.00 2 6 -0.00 0.01 0.00 -0.00 0.00 -0.00 -0.21 -0.10 -0.00 3 6 0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.08 0.21 -0.00 4 6 -0.00 -0.00 -0.01 0.00 0.00 -0.00 0.20 -0.19 0.00 5 6 -0.00 0.01 -0.00 0.00 -0.00 -0.00 -0.21 -0.10 0.00 6 6 0.01 -0.00 0.00 0.00 -0.00 -0.00 0.08 0.21 0.00 7 6 -0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.03 -0.04 0.01 8 6 -0.03 -0.01 -0.01 0.05 0.02 0.02 -0.01 -0.01 -0.02 9 6 0.01 0.00 -0.00 -0.02 -0.00 0.00 -0.04 0.00 0.03 10 6 -0.00 0.01 0.03 0.00 -0.02 -0.05 0.01 0.00 0.00 11 6 -0.01 -0.00 -0.00 0.02 0.01 0.00 0.04 0.01 -0.00 12 6 0.03 0.00 -0.01 -0.05 -0.01 0.02 -0.03 -0.00 0.00 13 1 -0.12 -0.00 0.07 0.20 0.01 -0.11 0.05 -0.03 -0.03 14 1 -0.05 -0.02 -0.03 0.09 0.04 0.04 -0.04 -0.03 -0.05 15 1 0.01 -0.03 -0.08 -0.01 0.05 0.13 0.02 -0.04 -0.11 16 1 0.07 0.01 -0.03 -0.10 -0.01 0.04 0.18 0.01 -0.08 17 1 0.12 0.06 0.08 -0.18 -0.09 -0.11 0.11 0.03 0.05 18 6 -0.00 -0.00 0.00 -0.00 0.00 0.01 0.04 0.04 0.01 19 6 0.00 0.02 0.01 0.01 0.05 0.02 0.00 0.03 0.00 20 6 -0.00 -0.01 0.00 -0.01 -0.02 0.00 -0.01 -0.04 -0.00 21 6 0.01 -0.00 -0.02 0.02 -0.00 -0.05 -0.00 -0.01 0.00 22 6 0.00 0.01 0.00 0.00 0.02 0.00 -0.01 0.03 0.03 23 6 -0.01 -0.02 0.01 -0.02 -0.04 0.02 0.01 0.01 -0.02 24 1 0.05 0.09 -0.06 0.09 0.18 -0.11 -0.04 -0.12 0.06 25 1 0.00 0.05 0.02 0.01 0.10 0.04 -0.01 -0.19 -0.08 26 1 -0.02 0.01 0.06 -0.05 0.01 0.13 0.04 -0.02 -0.11 27 1 -0.02 -0.03 0.02 -0.04 -0.09 0.04 0.03 0.03 -0.05 28 1 -0.00 -0.09 -0.05 -0.01 -0.20 -0.11 0.02 -0.06 -0.04 29 6 -0.00 -0.00 0.01 -0.00 -0.00 0.01 -0.07 0.07 -0.00 30 6 0.05 -0.06 0.03 0.03 -0.04 0.02 -0.02 0.04 -0.02 31 6 -0.02 0.02 0.01 -0.01 0.01 0.00 -0.00 -0.02 0.03 32 6 0.02 0.02 -0.08 0.01 0.01 -0.05 0.01 -0.01 -0.00 33 6 0.02 -0.02 0.01 0.01 -0.01 0.00 0.01 0.00 -0.03 34 6 -0.06 0.05 0.03 -0.04 0.03 0.02 -0.04 0.02 0.02 35 1 0.27 -0.17 -0.18 0.19 -0.12 -0.12 0.15 -0.09 -0.09 36 1 0.09 -0.13 0.07 0.06 -0.09 0.05 0.09 -0.12 0.04 37 1 -0.06 -0.06 0.21 -0.04 -0.04 0.14 0.01 -0.01 0.01 38 1 -0.13 0.09 0.07 -0.09 0.06 0.05 0.11 -0.09 -0.03 39 1 -0.17 0.27 -0.18 -0.12 0.19 -0.12 0.09 -0.15 0.09 40 6 -0.00 -0.00 0.00 0.00 -0.00 0.01 -0.03 -0.04 -0.01 41 6 -0.03 -0.01 0.01 -0.05 -0.02 0.02 -0.01 -0.01 0.02 42 6 0.01 0.00 0.00 0.02 0.00 0.00 -0.04 0.00 -0.03 43 6 -0.00 0.01 -0.03 -0.00 0.02 -0.05 0.01 0.00 -0.00 44 6 -0.01 -0.00 0.00 -0.02 -0.01 0.00 0.04 0.01 0.00 45 6 0.03 0.00 0.01 0.05 0.01 0.02 -0.03 -0.00 -0.00 46 1 -0.12 -0.00 -0.07 -0.20 -0.01 -0.11 0.05 -0.03 0.03 47 1 -0.05 -0.02 0.03 -0.09 -0.04 0.04 -0.04 -0.03 0.05 48 1 0.01 -0.03 0.08 0.01 -0.05 0.13 0.02 -0.04 0.11 49 1 0.07 0.01 0.03 0.10 0.01 0.04 0.18 0.01 0.08 50 1 0.12 0.06 -0.08 0.18 0.09 -0.11 0.11 0.03 -0.05 51 6 -0.00 -0.00 -0.00 0.00 -0.00 0.01 0.04 0.04 -0.01 52 6 -0.01 -0.02 -0.01 0.02 0.04 0.02 0.01 0.01 0.02 53 6 0.00 0.01 -0.00 -0.00 -0.02 0.00 -0.01 0.03 -0.03 54 6 0.01 -0.00 0.02 -0.02 0.00 -0.05 -0.00 -0.01 -0.00 55 6 -0.00 -0.01 -0.00 0.01 0.02 0.00 -0.01 -0.04 0.00 56 6 0.00 0.02 -0.01 -0.01 -0.05 0.02 0.00 0.03 -0.00 57 1 -0.00 -0.09 0.05 0.01 0.20 -0.11 0.02 -0.06 0.04 58 1 -0.02 -0.03 -0.02 0.04 0.09 0.04 0.03 0.03 0.05 59 1 -0.02 0.01 -0.06 0.05 -0.01 0.13 0.04 -0.02 0.11 60 1 0.00 0.05 -0.02 -0.01 -0.10 0.04 -0.01 -0.19 0.08 61 1 0.05 0.09 0.06 -0.09 -0.18 -0.11 -0.04 -0.12 -0.06 62 6 -0.00 -0.00 -0.01 0.00 0.00 0.01 -0.07 0.07 0.00 63 6 -0.06 0.05 -0.03 0.04 -0.03 0.02 -0.04 0.02 -0.02 64 6 0.02 -0.02 -0.01 -0.01 0.01 0.00 0.01 0.00 0.03 65 6 0.02 0.02 0.08 -0.01 -0.01 -0.05 0.01 -0.01 0.00 66 6 -0.02 0.02 -0.01 0.01 -0.01 0.00 -0.00 -0.02 -0.03 67 6 0.05 -0.06 -0.03 -0.03 0.04 0.02 -0.02 0.04 0.02 68 1 -0.17 0.27 0.18 0.12 -0.19 -0.12 0.09 -0.15 -0.09 69 1 -0.13 0.09 -0.07 0.09 -0.06 0.05 0.11 -0.09 0.03 70 1 -0.06 -0.06 -0.21 0.04 0.04 0.14 0.01 -0.01 -0.01 71 1 0.09 -0.13 -0.07 -0.06 0.09 0.05 0.09 -0.12 -0.04 72 1 0.27 -0.17 0.18 -0.18 0.12 -0.12 0.15 -0.09 0.09 154 155 156 A A A Frequencies -- 1430.1764 1487.3881 1487.4668 Red. masses -- 5.7121 2.2246 2.2244 Frc consts -- 6.8837 2.8996 2.8997 IR Inten -- 19.6230 0.0000 0.1304 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 -0.16 -0.00 0.02 -0.02 -0.00 -0.02 -0.02 0.01 2 6 -0.05 0.25 -0.00 -0.03 0.02 0.01 0.02 0.01 -0.01 3 6 0.26 -0.03 0.00 0.02 -0.03 -0.01 -0.01 -0.02 -0.01 4 6 -0.14 -0.16 0.00 -0.02 0.02 -0.00 0.02 0.02 0.01 5 6 -0.05 0.25 0.00 0.03 -0.02 0.01 -0.02 -0.01 -0.01 6 6 0.26 -0.03 -0.00 -0.02 0.03 -0.01 0.01 0.02 -0.01 7 6 -0.08 -0.01 -0.00 -0.01 0.03 0.07 -0.01 0.02 0.04 8 6 -0.04 -0.02 -0.02 0.05 0.00 -0.03 0.03 -0.00 -0.02 9 6 0.03 0.01 0.02 -0.08 -0.02 0.00 -0.05 -0.01 0.01 10 6 0.01 0.00 -0.00 -0.01 0.02 0.05 -0.00 0.01 0.03 11 6 -0.01 -0.02 -0.04 0.08 0.02 0.01 0.05 0.01 0.00 12 6 -0.04 0.00 0.03 -0.04 -0.02 -0.03 -0.03 -0.01 -0.02 13 1 0.17 0.02 -0.08 0.05 -0.02 -0.08 0.05 -0.02 -0.06 14 1 0.17 0.08 0.07 -0.16 -0.10 -0.14 -0.09 -0.06 -0.08 15 1 0.01 0.03 0.06 0.03 -0.11 -0.29 0.02 -0.07 -0.19 16 1 0.06 0.02 0.00 0.17 -0.01 -0.13 0.13 -0.00 -0.09 17 1 0.11 0.08 0.07 -0.04 -0.05 -0.09 -0.01 -0.02 -0.05 18 6 -0.00 -0.08 0.00 0.03 -0.01 -0.07 -0.02 0.01 0.04 19 6 0.00 -0.03 -0.03 -0.02 -0.04 0.03 0.01 0.03 -0.02 20 6 -0.02 -0.01 0.04 0.02 0.08 -0.01 -0.01 -0.05 0.00 21 6 0.00 0.01 0.00 0.02 -0.01 -0.05 -0.01 0.00 0.03 22 6 0.01 0.03 -0.02 -0.02 -0.08 -0.00 0.01 0.05 0.01 23 6 -0.02 -0.04 0.01 0.00 0.05 0.03 0.00 -0.03 -0.02 24 1 0.07 0.10 -0.07 -0.05 -0.04 0.09 0.02 0.01 -0.05 25 1 0.02 0.05 -0.01 -0.01 0.17 0.13 0.00 -0.13 -0.09 26 1 0.03 0.01 -0.07 -0.11 0.03 0.29 0.07 -0.02 -0.19 27 1 0.08 0.18 -0.07 -0.10 -0.16 0.14 0.06 0.09 -0.08 28 1 0.02 0.17 0.08 -0.02 0.05 0.08 0.02 -0.05 -0.06 29 6 0.02 0.03 0.01 0.00 -0.00 0.00 0.02 0.02 -0.08 30 6 0.01 -0.01 -0.01 0.00 -0.00 0.00 -0.04 0.03 0.03 31 6 -0.04 0.02 0.02 0.00 0.00 -0.00 0.06 -0.06 -0.00 32 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.02 0.01 -0.05 33 6 0.03 -0.04 0.02 -0.00 -0.00 0.00 -0.06 0.06 -0.00 34 6 -0.01 0.01 -0.01 0.00 -0.00 -0.00 0.03 -0.04 0.03 35 1 -0.01 0.04 0.01 -0.01 0.01 0.01 -0.07 0.01 0.09 36 1 -0.06 0.11 -0.07 -0.01 0.01 -0.00 0.09 -0.17 0.15 37 1 0.04 0.04 -0.13 -0.00 0.00 -0.00 -0.09 -0.09 0.32 38 1 0.12 -0.07 -0.08 -0.01 0.01 0.00 -0.17 0.09 0.15 39 1 0.05 -0.02 0.02 -0.01 0.01 -0.01 0.01 -0.07 0.09 40 6 -0.08 -0.01 0.00 0.01 -0.03 0.07 0.01 -0.02 0.04 41 6 -0.04 -0.02 0.02 -0.05 -0.00 -0.03 -0.03 0.00 -0.02 42 6 0.03 0.01 -0.02 0.08 0.02 0.00 0.05 0.01 0.01 43 6 0.01 0.00 0.00 0.01 -0.02 0.05 0.00 -0.01 0.03 44 6 -0.01 -0.02 0.04 -0.08 -0.02 0.01 -0.05 -0.01 0.00 45 6 -0.04 0.00 -0.03 0.04 0.02 -0.03 0.03 0.01 -0.02 46 1 0.17 0.02 0.08 -0.05 0.02 -0.08 -0.05 0.02 -0.06 47 1 0.17 0.08 -0.07 0.16 0.10 -0.14 0.09 0.06 -0.08 48 1 0.01 0.03 -0.06 -0.03 0.11 -0.29 -0.02 0.07 -0.19 49 1 0.06 0.02 -0.00 -0.17 0.01 -0.13 -0.13 0.00 -0.09 50 1 0.11 0.08 -0.07 0.04 0.05 -0.09 0.01 0.02 -0.05 51 6 -0.00 -0.08 -0.00 -0.03 0.01 -0.07 0.02 -0.01 0.04 52 6 -0.02 -0.04 -0.01 -0.00 -0.05 0.03 -0.00 0.03 -0.02 53 6 0.01 0.03 0.02 0.02 0.08 -0.00 -0.01 -0.05 0.01 54 6 0.00 0.01 -0.00 -0.02 0.01 -0.05 0.01 -0.00 0.03 55 6 -0.02 -0.01 -0.04 -0.02 -0.08 -0.01 0.01 0.05 0.00 56 6 0.00 -0.03 0.03 0.02 0.04 0.03 -0.01 -0.03 -0.02 57 1 0.02 0.17 -0.08 0.02 -0.05 0.08 -0.02 0.05 -0.06 58 1 0.08 0.18 0.07 0.10 0.16 0.14 -0.06 -0.09 -0.08 59 1 0.03 0.01 0.07 0.11 -0.03 0.29 -0.07 0.02 -0.19 60 1 0.02 0.05 0.01 0.01 -0.17 0.13 -0.00 0.13 -0.09 61 1 0.07 0.10 0.07 0.05 0.04 0.09 -0.02 -0.01 -0.05 62 6 0.02 0.03 -0.01 -0.00 0.00 0.00 -0.02 -0.02 -0.08 63 6 -0.01 0.01 0.01 -0.00 0.00 -0.00 -0.03 0.04 0.03 64 6 0.03 -0.04 -0.02 0.00 0.00 0.00 0.06 -0.06 -0.00 65 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.02 -0.01 -0.05 66 6 -0.04 0.02 -0.02 -0.00 -0.00 -0.00 -0.06 0.06 -0.00 67 6 0.01 -0.01 0.01 -0.00 0.00 0.00 0.04 -0.03 0.03 68 1 0.05 -0.02 -0.02 0.01 -0.01 -0.01 -0.01 0.07 0.09 69 1 0.12 -0.07 0.08 0.01 -0.01 0.00 0.17 -0.09 0.15 70 1 0.04 0.04 0.13 0.00 -0.00 -0.00 0.09 0.09 0.32 71 1 -0.06 0.11 0.07 0.01 -0.01 -0.00 -0.09 0.17 0.15 72 1 -0.01 0.04 -0.01 0.01 -0.01 0.01 0.07 -0.01 0.09 157 158 159 A A A Frequencies -- 1488.0406 1490.3073 1491.5404 Red. masses -- 2.1885 2.2072 2.2787 Frc consts -- 2.8552 2.8883 2.9868 IR Inten -- 21.2810 0.0001 0.0781 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.01 0.01 0.01 0.02 -0.02 -0.00 2 6 0.01 -0.00 0.01 -0.01 0.00 -0.01 -0.03 -0.01 -0.01 3 6 0.00 -0.01 0.01 0.00 -0.01 0.01 0.01 0.03 -0.01 4 6 -0.00 -0.00 0.01 0.01 0.01 -0.01 0.02 -0.02 0.00 5 6 -0.01 0.00 0.01 -0.01 0.00 0.01 -0.03 -0.01 0.01 6 6 -0.00 0.01 0.01 0.00 -0.01 -0.01 0.01 0.03 0.01 7 6 0.01 -0.02 -0.05 -0.01 0.02 0.06 0.01 -0.03 -0.07 8 6 -0.04 -0.00 0.02 0.04 0.00 -0.02 -0.05 -0.00 0.02 9 6 0.06 0.01 -0.00 -0.06 -0.02 0.00 0.07 0.02 -0.00 10 6 0.00 -0.01 -0.04 -0.00 0.02 0.04 0.01 -0.02 -0.05 11 6 -0.06 -0.02 -0.00 0.06 0.02 0.00 -0.07 -0.02 -0.00 12 6 0.03 0.02 0.02 -0.03 -0.02 -0.02 0.04 0.02 0.03 13 1 -0.04 0.02 0.07 0.05 -0.02 -0.08 -0.05 0.02 0.09 14 1 0.12 0.07 0.10 -0.12 -0.08 -0.11 0.16 0.10 0.14 15 1 -0.02 0.09 0.22 0.03 -0.10 -0.24 -0.03 0.11 0.29 16 1 -0.14 0.01 0.10 0.15 -0.01 -0.11 -0.16 0.01 0.13 17 1 0.03 0.04 0.07 -0.03 -0.04 -0.07 0.06 0.05 0.10 18 6 0.02 -0.01 -0.05 0.02 -0.01 -0.06 0.03 -0.01 -0.07 19 6 -0.02 -0.03 0.02 -0.02 -0.03 0.02 -0.02 -0.04 0.03 20 6 0.02 0.06 -0.00 0.02 0.06 -0.00 0.02 0.07 -0.00 21 6 0.01 -0.00 -0.04 0.02 -0.00 -0.04 0.02 -0.01 -0.05 22 6 -0.01 -0.06 -0.00 -0.02 -0.06 -0.00 -0.02 -0.07 -0.00 23 6 0.00 0.04 0.02 0.00 0.04 0.02 0.00 0.05 0.03 24 1 -0.04 -0.03 0.07 -0.04 -0.03 0.07 -0.05 -0.06 0.10 25 1 -0.01 0.14 0.10 -0.01 0.15 0.11 -0.01 0.16 0.13 26 1 -0.09 0.02 0.22 -0.10 0.03 0.25 -0.11 0.03 0.29 27 1 -0.08 -0.12 0.10 -0.08 -0.12 0.11 -0.10 -0.16 0.14 28 1 -0.01 0.04 0.07 -0.02 0.05 0.08 -0.02 0.05 0.09 29 6 0.02 0.02 -0.06 -0.02 -0.02 0.05 -0.00 0.00 -0.00 30 6 -0.04 0.02 0.03 0.03 -0.02 -0.02 -0.00 0.01 -0.00 31 6 0.05 -0.05 -0.00 -0.04 0.04 0.00 -0.00 -0.00 0.00 32 6 0.01 0.01 -0.04 -0.01 -0.01 0.04 0.00 -0.00 -0.00 33 6 -0.05 0.05 -0.00 0.04 -0.04 0.00 -0.00 0.00 -0.00 34 6 0.02 -0.04 0.03 -0.02 0.03 -0.02 -0.01 0.00 0.00 35 1 -0.05 0.01 0.08 0.05 -0.01 -0.07 0.02 -0.01 -0.01 36 1 0.07 -0.15 0.12 -0.06 0.12 -0.10 0.01 -0.02 0.01 37 1 -0.07 -0.07 0.26 0.06 0.06 -0.23 0.00 -0.00 0.00 38 1 -0.14 0.08 0.12 0.12 -0.06 -0.10 0.02 -0.01 -0.01 39 1 0.01 -0.05 0.08 -0.01 0.05 -0.07 0.01 -0.02 0.01 40 6 -0.01 0.02 -0.05 -0.01 0.02 -0.06 0.01 -0.03 0.07 41 6 0.04 0.00 0.02 0.04 0.00 0.02 -0.05 -0.00 -0.02 42 6 -0.06 -0.01 -0.00 -0.06 -0.02 -0.00 0.07 0.02 0.00 43 6 -0.00 0.01 -0.04 -0.00 0.02 -0.04 0.01 -0.02 0.05 44 6 0.06 0.02 -0.00 0.06 0.02 -0.00 -0.07 -0.02 0.00 45 6 -0.03 -0.02 0.02 -0.03 -0.02 0.02 0.04 0.02 -0.03 46 1 0.04 -0.02 0.07 0.05 -0.02 0.08 -0.05 0.02 -0.09 47 1 -0.12 -0.07 0.10 -0.12 -0.08 0.11 0.16 0.10 -0.14 48 1 0.02 -0.09 0.22 0.03 -0.10 0.24 -0.03 0.11 -0.29 49 1 0.14 -0.01 0.10 0.15 -0.01 0.11 -0.16 0.01 -0.13 50 1 -0.03 -0.04 0.07 -0.03 -0.04 0.07 0.06 0.05 -0.10 51 6 -0.02 0.01 -0.05 0.02 -0.01 0.06 0.03 -0.01 0.07 52 6 -0.00 -0.04 0.02 0.00 0.04 -0.02 0.00 0.05 -0.03 53 6 0.01 0.06 -0.00 -0.02 -0.06 0.00 -0.02 -0.07 0.00 54 6 -0.01 0.00 -0.04 0.02 -0.00 0.04 0.02 -0.01 0.05 55 6 -0.02 -0.06 -0.00 0.02 0.06 0.00 0.02 0.07 0.00 56 6 0.02 0.03 0.02 -0.02 -0.03 -0.02 -0.02 -0.04 -0.03 57 1 0.01 -0.04 0.07 -0.02 0.05 -0.08 -0.02 0.05 -0.09 58 1 0.08 0.12 0.10 -0.08 -0.12 -0.11 -0.10 -0.16 -0.14 59 1 0.09 -0.02 0.22 -0.10 0.03 -0.25 -0.11 0.03 -0.29 60 1 0.01 -0.14 0.10 -0.01 0.15 -0.11 -0.01 0.16 -0.13 61 1 0.04 0.03 0.07 -0.04 -0.03 -0.07 -0.05 -0.06 -0.10 62 6 -0.02 -0.02 -0.06 -0.02 -0.02 -0.05 -0.00 0.00 0.00 63 6 -0.02 0.04 0.03 -0.02 0.03 0.02 -0.01 0.00 -0.00 64 6 0.05 -0.05 -0.00 0.04 -0.04 -0.00 -0.00 0.00 0.00 65 6 -0.01 -0.01 -0.04 -0.01 -0.01 -0.04 0.00 -0.00 0.00 66 6 -0.05 0.05 -0.00 -0.04 0.04 -0.00 -0.00 -0.00 -0.00 67 6 0.04 -0.02 0.03 0.03 -0.02 0.02 -0.00 0.01 0.00 68 1 -0.01 0.05 0.08 -0.01 0.05 0.07 0.01 -0.02 -0.01 69 1 0.14 -0.08 0.12 0.12 -0.06 0.10 0.02 -0.01 0.01 70 1 0.07 0.07 0.26 0.06 0.06 0.23 0.00 -0.00 -0.00 71 1 -0.07 0.15 0.12 -0.06 0.12 0.10 0.01 -0.02 -0.01 72 1 0.05 -0.01 0.08 0.05 -0.01 0.07 0.02 -0.01 0.01 160 161 162 A A A Frequencies -- 1491.6311 1541.4135 1541.4538 Red. masses -- 2.2795 2.2709 2.2698 Frc consts -- 2.9882 3.1790 3.1776 IR Inten -- 0.0753 0.0001 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 -0.01 -0.04 -0.04 -0.00 0.01 -0.01 0.00 2 6 -0.01 0.03 -0.01 0.03 0.00 0.00 -0.05 0.02 -0.00 3 6 0.03 -0.01 0.01 -0.00 -0.03 0.00 0.02 -0.05 0.00 4 6 -0.02 -0.02 0.01 0.04 0.04 -0.00 -0.01 0.01 0.00 5 6 -0.01 0.03 0.01 -0.03 -0.00 0.00 0.05 -0.02 -0.00 6 6 0.03 -0.01 -0.01 0.00 0.03 0.00 -0.02 0.05 0.00 7 6 -0.01 0.02 0.04 0.06 0.01 -0.00 -0.04 -0.02 -0.00 8 6 0.02 -0.00 -0.02 -0.04 -0.03 -0.04 0.01 0.02 0.03 9 6 -0.04 -0.01 0.01 -0.05 0.01 0.05 0.04 -0.00 -0.03 10 6 -0.00 0.01 0.03 0.05 0.01 -0.00 -0.03 -0.01 -0.01 11 6 0.04 0.01 -0.00 -0.05 -0.03 -0.05 0.02 0.02 0.03 12 6 -0.03 -0.01 -0.01 -0.04 0.01 0.05 0.03 -0.00 -0.03 13 1 0.06 -0.01 -0.06 0.20 0.02 -0.07 -0.14 -0.02 0.06 14 1 -0.06 -0.05 -0.07 0.20 0.09 0.09 -0.12 -0.05 -0.04 15 1 0.02 -0.06 -0.16 0.06 0.02 0.01 -0.04 -0.00 0.02 16 1 0.11 -0.00 -0.08 0.21 0.02 -0.08 -0.14 -0.01 0.06 17 1 -0.01 -0.02 -0.04 0.20 0.08 0.09 -0.11 -0.05 -0.04 18 6 0.02 -0.01 -0.04 -0.01 -0.06 -0.00 -0.02 -0.03 0.00 19 6 -0.01 -0.03 0.01 -0.01 0.04 0.05 -0.00 0.03 0.02 20 6 0.01 0.04 0.00 0.03 0.05 -0.05 0.02 0.02 -0.03 21 6 0.01 -0.00 -0.03 -0.01 -0.05 -0.00 -0.01 -0.03 0.01 22 6 -0.01 -0.04 -0.01 -0.01 0.05 0.05 -0.00 0.03 0.02 23 6 -0.00 0.02 0.02 0.03 0.04 -0.05 0.01 0.01 -0.03 24 1 -0.02 -0.00 0.04 -0.09 -0.21 0.09 -0.04 -0.10 0.03 25 1 -0.00 0.11 0.08 -0.02 -0.22 -0.08 -0.01 -0.13 -0.06 26 1 -0.06 0.02 0.16 -0.02 -0.06 0.01 0.00 -0.03 -0.02 27 1 -0.04 -0.06 0.07 -0.10 -0.21 0.09 -0.04 -0.10 0.04 28 1 -0.01 0.06 0.06 -0.03 -0.21 -0.08 -0.02 -0.13 -0.06 29 6 0.03 0.03 -0.08 -0.01 -0.00 0.01 -0.05 0.05 -0.00 30 6 -0.05 0.03 0.03 0.01 -0.01 0.00 0.02 -0.05 0.05 31 6 0.06 -0.06 -0.00 -0.00 0.00 -0.00 0.06 -0.03 -0.06 32 6 0.02 0.02 -0.06 -0.00 -0.00 0.01 -0.04 0.04 -0.00 33 6 -0.06 0.07 -0.00 0.01 -0.01 -0.00 0.03 -0.06 0.06 34 6 0.03 -0.05 0.03 -0.00 0.00 -0.00 0.05 -0.02 -0.05 35 1 -0.08 0.02 0.11 0.00 -0.00 -0.01 -0.20 0.15 0.09 36 1 0.09 -0.18 0.16 -0.01 0.02 -0.01 -0.15 0.20 -0.10 37 1 -0.10 -0.10 0.34 0.01 0.01 -0.03 -0.05 0.05 0.00 38 1 -0.18 0.09 0.16 0.00 0.00 -0.01 -0.20 0.15 0.10 39 1 0.02 -0.08 0.11 -0.01 0.02 -0.02 -0.15 0.20 -0.09 40 6 -0.01 0.02 -0.04 -0.06 -0.01 -0.00 0.04 0.02 -0.00 41 6 0.02 -0.00 0.02 0.04 0.03 -0.04 -0.01 -0.02 0.03 42 6 -0.04 -0.01 -0.01 0.05 -0.01 0.05 -0.04 0.00 -0.03 43 6 -0.00 0.01 -0.03 -0.05 -0.01 -0.00 0.03 0.01 -0.01 44 6 0.04 0.01 0.00 0.05 0.03 -0.05 -0.02 -0.02 0.03 45 6 -0.03 -0.01 0.01 0.04 -0.01 0.05 -0.03 0.00 -0.03 46 1 0.06 -0.01 0.06 -0.20 -0.02 -0.07 0.14 0.02 0.06 47 1 -0.06 -0.05 0.07 -0.20 -0.09 0.09 0.12 0.05 -0.04 48 1 0.02 -0.06 0.16 -0.06 -0.02 0.01 0.04 0.00 0.02 49 1 0.11 -0.00 0.08 -0.21 -0.02 -0.08 0.14 0.01 0.06 50 1 -0.01 -0.02 0.04 -0.20 -0.08 0.09 0.11 0.05 -0.04 51 6 0.02 -0.01 0.04 0.01 0.06 -0.00 0.02 0.03 0.00 52 6 -0.00 0.02 -0.02 -0.03 -0.04 -0.05 -0.01 -0.01 -0.03 53 6 -0.01 -0.04 0.01 0.01 -0.05 0.05 0.00 -0.03 0.02 54 6 0.01 -0.00 0.03 0.01 0.05 -0.00 0.01 0.03 0.01 55 6 0.01 0.04 -0.00 -0.03 -0.05 -0.05 -0.02 -0.02 -0.03 56 6 -0.01 -0.03 -0.01 0.01 -0.04 0.05 0.00 -0.03 0.02 57 1 -0.01 0.06 -0.06 0.03 0.21 -0.08 0.02 0.13 -0.06 58 1 -0.04 -0.06 -0.07 0.10 0.21 0.09 0.04 0.10 0.04 59 1 -0.06 0.02 -0.16 0.02 0.06 0.01 -0.00 0.03 -0.02 60 1 -0.00 0.11 -0.08 0.02 0.22 -0.08 0.01 0.13 -0.06 61 1 -0.02 -0.00 -0.04 0.09 0.21 0.09 0.04 0.10 0.03 62 6 0.03 0.03 0.08 0.01 0.00 0.01 0.05 -0.05 -0.00 63 6 0.03 -0.05 -0.03 0.00 -0.00 -0.00 -0.05 0.02 -0.05 64 6 -0.06 0.07 0.00 -0.01 0.01 -0.00 -0.03 0.06 0.06 65 6 0.02 0.02 0.06 0.00 0.00 0.01 0.04 -0.04 -0.00 66 6 0.06 -0.06 0.00 0.00 -0.00 -0.00 -0.06 0.03 -0.06 67 6 -0.05 0.03 -0.03 -0.01 0.01 0.00 -0.02 0.05 0.05 68 1 0.02 -0.08 -0.11 0.01 -0.02 -0.02 0.15 -0.20 -0.09 69 1 -0.18 0.09 -0.16 -0.00 -0.00 -0.01 0.20 -0.15 0.10 70 1 -0.10 -0.10 -0.34 -0.01 -0.01 -0.03 0.05 -0.05 0.00 71 1 0.09 -0.18 -0.16 0.01 -0.02 -0.01 0.15 -0.20 -0.10 72 1 -0.08 0.02 -0.11 -0.00 0.00 -0.01 0.20 -0.15 0.09 163 164 165 A A A Frequencies -- 1545.5479 1547.0155 1547.0266 Red. masses -- 2.2962 2.3546 2.3540 Frc consts -- 3.2317 3.3201 3.3194 IR Inten -- 0.0030 23.6534 23.6703 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 0.00 0.03 -0.00 -0.00 -0.02 0.04 -0.00 2 6 -0.01 -0.03 0.00 -0.01 -0.05 0.00 0.02 -0.00 -0.00 3 6 0.03 0.01 0.00 -0.03 0.01 0.00 -0.03 -0.02 -0.00 4 6 -0.02 0.02 -0.00 0.03 -0.00 0.00 -0.02 0.04 0.00 5 6 -0.01 -0.03 -0.00 -0.01 -0.05 -0.00 0.02 -0.00 0.00 6 6 0.03 0.01 -0.00 -0.03 0.01 -0.00 -0.03 -0.02 0.00 7 6 -0.06 -0.02 -0.00 0.05 0.01 -0.00 0.07 0.02 0.00 8 6 0.02 0.02 0.04 -0.02 -0.02 -0.03 -0.03 -0.03 -0.04 9 6 0.05 -0.00 -0.04 -0.04 0.00 0.03 -0.06 0.00 0.05 10 6 -0.04 -0.01 -0.00 0.03 0.01 -0.00 0.05 0.01 0.00 11 6 0.04 0.03 0.04 -0.03 -0.02 -0.03 -0.05 -0.03 -0.05 12 6 0.03 -0.01 -0.04 -0.02 0.01 0.03 -0.04 0.01 0.04 13 1 -0.17 -0.02 0.06 0.13 0.02 -0.05 0.20 0.02 -0.08 14 1 -0.17 -0.07 -0.07 0.13 0.06 0.06 0.19 0.09 0.08 15 1 -0.05 -0.01 0.00 0.04 0.01 0.01 0.06 0.01 -0.01 16 1 -0.18 -0.02 0.07 0.14 0.01 -0.06 0.21 0.02 -0.09 17 1 -0.16 -0.07 -0.06 0.13 0.05 0.05 0.18 0.08 0.07 18 6 0.02 0.06 -0.00 0.02 0.09 0.00 -0.01 -0.00 0.00 19 6 0.01 -0.03 -0.04 0.01 -0.04 -0.05 0.00 0.00 0.00 20 6 -0.03 -0.04 0.04 -0.04 -0.06 0.06 0.00 0.00 -0.01 21 6 0.01 0.04 -0.00 0.02 0.06 0.00 -0.00 -0.00 0.00 22 6 0.00 -0.05 -0.04 0.00 -0.07 -0.06 0.00 0.00 0.00 23 6 -0.02 -0.02 0.04 -0.03 -0.03 0.05 0.00 0.00 -0.00 24 1 0.07 0.16 -0.06 0.10 0.22 -0.09 -0.00 -0.01 0.00 25 1 0.02 0.18 0.07 0.03 0.25 0.10 -0.00 -0.02 -0.01 26 1 0.01 0.05 0.00 0.02 0.07 -0.00 0.00 -0.01 -0.01 27 1 0.08 0.17 -0.07 0.11 0.23 -0.10 -0.01 -0.01 0.00 28 1 0.02 0.17 0.07 0.03 0.24 0.09 -0.00 -0.02 -0.01 29 6 0.04 -0.04 0.00 -0.03 0.03 0.00 0.06 -0.06 0.00 30 6 -0.01 0.03 -0.04 0.01 -0.02 0.02 -0.01 0.04 -0.05 31 6 -0.04 0.02 0.04 0.03 -0.01 -0.03 -0.06 0.03 0.05 32 6 0.03 -0.03 0.00 -0.02 0.02 0.00 0.04 -0.04 0.00 33 6 -0.02 0.04 -0.04 0.01 -0.03 0.02 -0.03 0.06 -0.05 34 6 -0.03 0.01 0.04 0.02 -0.01 -0.02 -0.04 0.01 0.05 35 1 0.14 -0.10 -0.06 -0.08 0.06 0.04 0.18 -0.13 -0.08 36 1 0.10 -0.15 0.07 -0.07 0.09 -0.05 0.13 -0.19 0.09 37 1 0.04 -0.04 -0.00 -0.02 0.03 -0.01 0.05 -0.05 -0.00 38 1 0.14 -0.10 -0.07 -0.09 0.07 0.04 0.19 -0.13 -0.10 39 1 0.10 -0.14 0.06 -0.07 0.09 -0.04 0.13 -0.18 0.08 40 6 -0.06 -0.02 0.00 0.05 0.01 0.00 0.07 0.02 -0.00 41 6 0.02 0.02 -0.04 -0.02 -0.02 0.03 -0.03 -0.03 0.04 42 6 0.05 -0.00 0.04 -0.04 0.00 -0.03 -0.06 0.00 -0.05 43 6 -0.04 -0.01 0.00 0.03 0.01 0.00 0.05 0.01 -0.00 44 6 0.04 0.03 -0.04 -0.03 -0.02 0.03 -0.05 -0.03 0.05 45 6 0.03 -0.01 0.04 -0.02 0.01 -0.03 -0.04 0.01 -0.04 46 1 -0.17 -0.02 -0.06 0.13 0.02 0.05 0.20 0.02 0.08 47 1 -0.17 -0.07 0.07 0.13 0.06 -0.06 0.19 0.09 -0.08 48 1 -0.05 -0.01 -0.00 0.04 0.01 -0.01 0.06 0.01 0.01 49 1 -0.18 -0.02 -0.07 0.14 0.01 0.06 0.21 0.02 0.09 50 1 -0.16 -0.07 0.06 0.13 0.05 -0.05 0.18 0.08 -0.07 51 6 0.02 0.06 0.00 0.02 0.09 -0.00 -0.01 -0.00 -0.00 52 6 -0.02 -0.02 -0.04 -0.03 -0.03 -0.05 0.00 0.00 0.00 53 6 0.00 -0.05 0.04 0.00 -0.07 0.06 0.00 0.00 -0.00 54 6 0.01 0.04 0.00 0.02 0.06 -0.00 -0.00 -0.00 -0.00 55 6 -0.03 -0.04 -0.04 -0.04 -0.06 -0.06 0.00 0.00 0.01 56 6 0.01 -0.03 0.04 0.01 -0.04 0.05 0.00 0.00 -0.00 57 1 0.02 0.17 -0.07 0.03 0.24 -0.09 -0.00 -0.02 0.01 58 1 0.08 0.17 0.07 0.11 0.23 0.10 -0.01 -0.01 -0.00 59 1 0.01 0.05 -0.00 0.02 0.07 0.00 0.00 -0.01 0.01 60 1 0.02 0.18 -0.07 0.03 0.25 -0.10 -0.00 -0.02 0.01 61 1 0.07 0.16 0.06 0.10 0.22 0.09 -0.00 -0.01 -0.00 62 6 0.04 -0.04 -0.00 -0.03 0.03 -0.00 0.06 -0.06 -0.00 63 6 -0.03 0.01 -0.04 0.02 -0.01 0.02 -0.04 0.01 -0.05 64 6 -0.02 0.04 0.04 0.01 -0.03 -0.02 -0.03 0.06 0.05 65 6 0.03 -0.03 -0.00 -0.02 0.02 -0.00 0.04 -0.04 -0.00 66 6 -0.04 0.02 -0.04 0.03 -0.01 0.03 -0.06 0.03 -0.05 67 6 -0.01 0.03 0.04 0.01 -0.02 -0.02 -0.01 0.04 0.05 68 1 0.10 -0.14 -0.06 -0.07 0.09 0.04 0.13 -0.18 -0.08 69 1 0.14 -0.10 0.07 -0.09 0.07 -0.04 0.19 -0.13 0.10 70 1 0.04 -0.04 0.00 -0.02 0.03 0.01 0.05 -0.05 0.00 71 1 0.10 -0.15 -0.07 -0.07 0.09 0.05 0.13 -0.19 -0.09 72 1 0.14 -0.10 0.06 -0.08 0.06 -0.04 0.18 -0.13 0.08 166 167 168 A A A Frequencies -- 1547.5308 1573.2906 1573.4018 Red. masses -- 2.3258 9.0295 9.0331 Frc consts -- 3.2817 13.1684 13.1754 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 0.00 0.22 -0.14 0.00 -0.25 -0.30 -0.01 2 6 0.01 0.03 -0.00 -0.33 0.19 -0.01 0.20 0.19 0.00 3 6 0.03 0.01 0.00 0.23 -0.26 0.01 -0.13 -0.29 0.00 4 6 0.02 -0.02 0.00 -0.22 0.14 0.00 0.25 0.30 -0.01 5 6 -0.01 -0.03 -0.00 0.33 -0.19 -0.01 -0.20 -0.19 0.00 6 6 -0.03 -0.01 0.00 -0.23 0.26 0.01 0.13 0.29 0.00 7 6 0.06 0.02 -0.00 0.06 -0.02 -0.01 -0.06 -0.04 -0.00 8 6 -0.02 -0.02 -0.04 -0.03 -0.01 -0.02 -0.02 0.00 0.01 9 6 -0.05 0.00 0.04 -0.02 0.01 0.03 0.04 0.01 -0.00 10 6 0.04 0.01 -0.00 0.03 -0.01 -0.05 -0.02 -0.02 -0.04 11 6 -0.04 -0.03 -0.04 -0.04 -0.01 0.00 0.02 0.02 0.03 12 6 -0.03 0.01 0.04 0.02 0.01 0.01 0.02 0.00 -0.02 13 1 0.17 0.02 -0.06 0.00 -0.01 0.03 -0.11 -0.03 0.06 14 1 0.16 0.07 0.07 0.06 0.04 0.07 -0.08 -0.03 -0.02 15 1 0.05 0.01 0.00 0.01 0.04 0.11 -0.04 0.02 0.09 16 1 0.18 0.02 -0.07 0.06 0.01 -0.00 -0.09 0.00 0.07 17 1 0.16 0.07 0.06 0.10 0.03 0.06 -0.02 -0.01 0.02 18 6 0.02 0.06 0.00 -0.03 0.04 0.01 0.04 0.07 -0.00 19 6 0.01 -0.03 -0.04 0.01 0.03 -0.00 0.00 -0.02 -0.02 20 6 -0.03 -0.04 0.04 -0.00 -0.03 -0.01 -0.02 -0.03 0.03 21 6 0.01 0.04 0.00 -0.02 0.02 0.05 0.02 0.03 -0.02 22 6 0.00 -0.05 -0.04 0.01 -0.01 -0.03 -0.01 -0.05 -0.01 23 6 -0.02 -0.02 0.04 -0.01 -0.03 0.02 -0.00 0.01 0.02 24 1 0.07 0.16 -0.06 0.02 0.09 -0.06 0.02 0.05 -0.00 25 1 0.02 0.18 0.07 0.01 0.03 -0.02 0.00 0.11 0.06 26 1 0.01 0.05 0.00 0.05 0.00 -0.13 -0.01 0.04 0.05 27 1 0.08 0.16 -0.07 0.03 0.04 -0.06 0.04 0.09 -0.03 28 1 0.02 0.17 0.06 -0.01 -0.03 -0.05 0.02 0.10 0.05 29 6 -0.05 0.05 -0.00 0.07 -0.06 -0.00 -0.02 -0.04 0.01 30 6 0.01 -0.03 0.04 -0.00 0.01 -0.02 0.02 -0.02 0.00 31 6 0.04 -0.02 -0.04 -0.04 0.02 0.03 -0.01 0.02 -0.02 32 6 -0.03 0.03 0.00 0.03 -0.02 -0.01 -0.01 -0.02 0.06 33 6 0.02 -0.04 0.04 -0.03 0.04 -0.02 0.01 0.01 -0.03 34 6 0.03 -0.01 -0.04 -0.00 -0.00 0.02 -0.02 0.02 0.01 35 1 -0.14 0.10 0.06 0.06 -0.05 -0.02 0.05 -0.06 -0.06 36 1 -0.10 0.15 -0.07 0.06 -0.09 0.06 0.02 0.00 -0.03 37 1 -0.04 0.04 -0.00 0.02 -0.03 0.02 0.04 0.03 -0.14 38 1 -0.15 0.11 0.07 0.09 -0.06 -0.05 0.03 -0.00 -0.05 39 1 -0.10 0.14 -0.06 0.06 -0.07 0.04 -0.04 0.04 -0.05 40 6 -0.06 -0.02 -0.00 -0.06 0.02 -0.01 0.06 0.04 -0.00 41 6 0.02 0.02 -0.04 0.03 0.01 -0.02 0.02 -0.00 0.01 42 6 0.05 -0.00 0.04 0.02 -0.01 0.03 -0.04 -0.01 -0.00 43 6 -0.04 -0.01 -0.00 -0.03 0.01 -0.05 0.02 0.02 -0.04 44 6 0.04 0.03 -0.04 0.04 0.01 0.00 -0.02 -0.02 0.03 45 6 0.03 -0.01 0.04 -0.02 -0.01 0.01 -0.02 -0.00 -0.02 46 1 -0.17 -0.02 -0.06 -0.00 0.01 0.03 0.11 0.03 0.06 47 1 -0.16 -0.07 0.07 -0.06 -0.04 0.07 0.08 0.03 -0.02 48 1 -0.05 -0.01 0.00 -0.01 -0.04 0.11 0.04 -0.02 0.09 49 1 -0.18 -0.02 -0.07 -0.06 -0.01 -0.00 0.09 -0.00 0.07 50 1 -0.16 -0.07 0.06 -0.10 -0.03 0.06 0.02 0.01 0.02 51 6 -0.02 -0.06 0.00 0.03 -0.04 0.01 -0.04 -0.07 -0.00 52 6 0.02 0.02 0.04 0.01 0.03 0.02 0.00 -0.01 0.02 53 6 -0.00 0.05 -0.04 -0.01 0.01 -0.03 0.01 0.05 -0.01 54 6 -0.01 -0.04 0.00 0.02 -0.02 0.05 -0.02 -0.03 -0.02 55 6 0.03 0.04 0.04 0.00 0.03 -0.01 0.02 0.03 0.03 56 6 -0.01 0.03 -0.04 -0.01 -0.03 -0.00 -0.00 0.02 -0.02 57 1 -0.02 -0.17 0.06 0.01 0.03 -0.05 -0.02 -0.10 0.05 58 1 -0.08 -0.16 -0.07 -0.03 -0.04 -0.06 -0.04 -0.09 -0.03 59 1 -0.01 -0.05 0.00 -0.05 -0.00 -0.13 0.01 -0.04 0.05 60 1 -0.02 -0.18 0.07 -0.01 -0.03 -0.02 -0.00 -0.11 0.06 61 1 -0.07 -0.16 -0.06 -0.02 -0.09 -0.06 -0.02 -0.05 -0.00 62 6 0.05 -0.05 -0.00 -0.07 0.06 -0.00 0.02 0.04 0.01 63 6 -0.03 0.01 -0.04 0.00 0.00 0.02 0.02 -0.02 0.01 64 6 -0.02 0.04 0.04 0.03 -0.04 -0.02 -0.01 -0.01 -0.03 65 6 0.03 -0.03 -0.00 -0.03 0.02 -0.01 0.01 0.02 0.06 66 6 -0.04 0.02 -0.04 0.04 -0.02 0.03 0.01 -0.02 -0.02 67 6 -0.01 0.03 0.04 0.00 -0.01 -0.02 -0.02 0.02 0.00 68 1 0.10 -0.14 -0.06 -0.06 0.07 0.04 0.04 -0.04 -0.05 69 1 0.15 -0.11 0.07 -0.09 0.06 -0.05 -0.03 0.00 -0.05 70 1 0.04 -0.04 -0.00 -0.02 0.03 0.02 -0.04 -0.03 -0.14 71 1 0.10 -0.15 -0.07 -0.06 0.09 0.06 -0.02 -0.00 -0.03 72 1 0.14 -0.10 0.06 -0.06 0.05 -0.02 -0.05 0.06 -0.06 169 170 171 A A A Frequencies -- 1634.8972 1635.9238 1635.9263 Red. masses -- 5.2932 5.3679 5.3677 Frc consts -- 8.3358 8.4640 8.4639 IR Inten -- 10.3389 0.2015 0.2047 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 -0.00 0.01 0.00 0.01 0.01 2 6 0.01 -0.00 0.00 -0.01 -0.01 -0.00 0.01 -0.01 0.01 3 6 0.00 -0.01 0.00 -0.01 0.01 -0.01 -0.01 -0.00 0.00 4 6 -0.00 -0.00 0.00 0.01 -0.00 -0.01 0.00 0.01 -0.01 5 6 -0.01 0.00 0.00 -0.01 -0.01 0.00 0.01 -0.01 -0.01 6 6 -0.00 0.01 0.00 -0.01 0.01 0.01 -0.01 -0.00 -0.00 7 6 0.01 -0.04 -0.10 0.02 -0.06 -0.14 0.00 0.01 0.01 8 6 0.03 0.04 0.07 0.05 0.05 0.09 -0.00 -0.00 -0.01 9 6 0.03 -0.02 -0.08 0.05 -0.03 -0.11 -0.01 0.00 0.01 10 6 -0.01 0.06 0.14 -0.02 0.08 0.20 0.00 -0.01 -0.02 11 6 -0.02 -0.04 -0.08 -0.02 -0.05 -0.11 0.00 0.00 0.01 12 6 -0.05 0.02 0.07 -0.07 0.02 0.09 0.01 -0.00 -0.01 13 1 0.13 0.02 -0.02 0.18 0.03 -0.03 -0.02 -0.00 0.00 14 1 0.09 0.01 -0.03 0.13 0.02 -0.03 -0.01 -0.00 0.00 15 1 0.02 -0.08 -0.21 0.03 -0.11 -0.29 -0.00 0.01 0.03 16 1 -0.09 -0.03 -0.03 -0.13 -0.05 -0.04 0.01 0.00 0.00 17 1 -0.12 -0.04 -0.02 -0.17 -0.06 -0.03 0.02 0.01 0.00 18 6 0.04 -0.01 -0.10 0.03 -0.00 -0.06 -0.05 0.02 0.13 19 6 -0.02 0.05 0.07 -0.01 0.03 0.04 0.02 -0.06 -0.09 20 6 0.04 0.02 -0.08 0.02 0.01 -0.05 -0.05 -0.02 0.10 21 6 -0.06 0.02 0.14 -0.03 0.01 0.08 0.07 -0.02 -0.18 22 6 0.02 -0.03 -0.08 0.01 -0.02 -0.05 -0.03 0.04 0.10 23 6 -0.04 -0.03 0.07 -0.02 -0.02 0.04 0.05 0.04 -0.09 24 1 0.04 0.12 -0.02 0.02 0.07 -0.01 -0.05 -0.15 0.02 25 1 0.03 0.09 -0.03 0.02 0.05 -0.01 -0.04 -0.11 0.03 26 1 0.08 -0.02 -0.21 0.05 -0.01 -0.12 -0.10 0.03 0.26 27 1 -0.01 -0.09 -0.03 -0.01 -0.05 -0.02 0.02 0.12 0.03 28 1 -0.02 -0.13 -0.02 -0.01 -0.07 -0.01 0.03 0.16 0.02 29 6 0.03 0.03 -0.10 -0.03 -0.02 0.08 -0.03 -0.04 0.11 30 6 0.01 -0.05 0.07 -0.01 0.04 -0.05 -0.01 0.06 -0.08 31 6 0.04 0.00 -0.08 -0.03 -0.00 0.06 -0.05 -0.00 0.09 32 6 -0.04 -0.04 0.14 0.03 0.03 -0.12 0.05 0.05 -0.17 33 6 0.00 0.04 -0.08 -0.00 -0.03 0.07 -0.01 -0.05 0.09 34 6 -0.05 0.01 0.07 0.04 -0.01 -0.06 0.06 -0.01 -0.08 35 1 0.10 -0.08 -0.02 -0.08 0.07 0.01 -0.11 0.10 0.02 36 1 0.07 -0.06 -0.03 -0.06 0.05 0.02 -0.08 0.07 0.03 37 1 0.06 0.06 -0.21 -0.05 -0.05 0.17 -0.07 -0.07 0.23 38 1 -0.06 0.07 -0.03 0.05 -0.06 0.02 0.07 -0.09 0.03 39 1 -0.08 0.10 -0.02 0.07 -0.08 0.02 0.09 -0.11 0.02 40 6 -0.01 0.04 -0.10 0.02 -0.06 0.14 0.00 0.01 -0.01 41 6 -0.03 -0.04 0.07 0.05 0.05 -0.09 -0.00 -0.00 0.01 42 6 -0.03 0.02 -0.08 0.05 -0.03 0.11 -0.01 0.00 -0.01 43 6 0.01 -0.06 0.14 -0.02 0.08 -0.20 0.00 -0.01 0.02 44 6 0.02 0.04 -0.08 -0.02 -0.05 0.11 0.00 0.00 -0.01 45 6 0.05 -0.02 0.07 -0.07 0.02 -0.09 0.01 -0.00 0.01 46 1 -0.13 -0.02 -0.02 0.18 0.03 0.03 -0.02 -0.00 -0.00 47 1 -0.09 -0.01 -0.03 0.13 0.02 0.03 -0.01 -0.00 -0.00 48 1 -0.02 0.08 -0.21 0.03 -0.11 0.29 -0.00 0.01 -0.03 49 1 0.09 0.03 -0.03 -0.13 -0.05 0.04 0.01 0.00 -0.00 50 1 0.12 0.04 -0.02 -0.17 -0.06 0.03 0.02 0.01 -0.00 51 6 -0.04 0.01 -0.10 0.03 -0.00 0.06 -0.05 0.02 -0.13 52 6 0.04 0.03 0.07 -0.02 -0.02 -0.04 0.05 0.04 0.09 53 6 -0.02 0.03 -0.08 0.01 -0.02 0.05 -0.03 0.04 -0.10 54 6 0.06 -0.02 0.14 -0.03 0.01 -0.08 0.07 -0.02 0.18 55 6 -0.04 -0.02 -0.08 0.02 0.01 0.05 -0.05 -0.02 -0.10 56 6 0.02 -0.05 0.07 -0.01 0.03 -0.04 0.02 -0.06 0.09 57 1 0.02 0.13 -0.02 -0.01 -0.07 0.01 0.03 0.16 -0.02 58 1 0.01 0.09 -0.03 -0.01 -0.05 0.02 0.02 0.12 -0.03 59 1 -0.08 0.02 -0.21 0.05 -0.01 0.12 -0.10 0.03 -0.26 60 1 -0.03 -0.09 -0.03 0.02 0.05 0.01 -0.04 -0.11 -0.03 61 1 -0.04 -0.12 -0.02 0.02 0.07 0.01 -0.06 -0.15 -0.02 62 6 -0.03 -0.03 -0.10 -0.03 -0.02 -0.08 -0.03 -0.04 -0.11 63 6 0.05 -0.01 0.07 0.04 -0.01 0.05 0.06 -0.01 0.08 64 6 -0.00 -0.04 -0.08 -0.00 -0.03 -0.07 -0.01 -0.05 -0.09 65 6 0.04 0.04 0.14 0.03 0.03 0.12 0.05 0.05 0.17 66 6 -0.04 -0.00 -0.08 -0.03 -0.00 -0.06 -0.05 -0.00 -0.09 67 6 -0.01 0.05 0.07 -0.01 0.04 0.05 -0.01 0.06 0.08 68 1 0.08 -0.10 -0.02 0.07 -0.08 -0.02 0.09 -0.11 -0.02 69 1 0.06 -0.07 -0.03 0.05 -0.06 -0.02 0.07 -0.09 -0.03 70 1 -0.06 -0.06 -0.21 -0.05 -0.05 -0.17 -0.07 -0.07 -0.24 71 1 -0.07 0.06 -0.03 -0.06 0.05 -0.02 -0.08 0.07 -0.03 72 1 -0.10 0.08 -0.02 -0.08 0.07 -0.01 -0.11 0.10 -0.02 172 173 174 A A A Frequencies -- 1636.4171 1637.4714 1637.4767 Red. masses -- 5.3968 5.5141 5.5131 Frc consts -- 8.5148 8.7111 8.7095 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 -0.02 0.02 -0.00 0.03 0.04 0.01 2 6 -0.00 0.00 -0.01 0.04 -0.02 0.01 -0.03 -0.02 -0.01 3 6 0.00 -0.00 0.01 -0.03 0.03 -0.01 0.01 0.03 -0.01 4 6 0.00 0.00 -0.01 0.02 -0.02 -0.00 -0.03 -0.04 0.01 5 6 -0.00 0.00 0.01 -0.04 0.02 0.01 0.03 0.02 -0.01 6 6 0.00 -0.00 -0.01 0.03 -0.03 -0.01 -0.01 -0.03 -0.01 7 6 -0.01 0.04 0.10 -0.02 0.05 0.12 -0.01 0.04 0.09 8 6 -0.03 -0.04 -0.07 -0.04 -0.04 -0.08 -0.03 -0.03 -0.06 9 6 -0.03 0.02 0.08 -0.04 0.03 0.09 -0.03 0.02 0.07 10 6 0.01 -0.06 -0.14 0.02 -0.06 -0.16 0.01 -0.05 -0.12 11 6 0.02 0.04 0.08 0.02 0.04 0.09 0.01 0.03 0.07 12 6 0.05 -0.02 -0.07 0.05 -0.02 -0.08 0.04 -0.01 -0.06 13 1 -0.12 -0.03 0.02 -0.14 -0.03 0.02 -0.10 -0.02 0.02 14 1 -0.10 -0.01 0.02 -0.11 -0.02 0.02 -0.08 -0.01 0.02 15 1 -0.02 0.08 0.20 -0.02 0.09 0.23 -0.02 0.07 0.17 16 1 0.09 0.03 0.02 0.10 0.04 0.03 0.08 0.03 0.02 17 1 0.12 0.04 0.02 0.14 0.05 0.02 0.10 0.03 0.01 18 6 0.04 -0.01 -0.10 0.06 -0.02 -0.13 -0.03 0.00 0.06 19 6 -0.02 0.05 0.07 -0.02 0.06 0.09 0.01 -0.03 -0.04 20 6 0.04 0.02 -0.08 0.05 0.02 -0.10 -0.02 -0.01 0.04 21 6 -0.06 0.02 0.14 -0.07 0.02 0.18 0.03 -0.01 -0.08 22 6 0.02 -0.03 -0.08 0.03 -0.04 -0.10 -0.01 0.02 0.05 23 6 -0.04 -0.03 0.07 -0.05 -0.04 0.09 0.02 0.02 -0.04 24 1 0.04 0.12 -0.02 0.05 0.15 -0.02 -0.02 -0.07 0.01 25 1 0.03 0.09 -0.02 0.05 0.12 -0.03 -0.02 -0.05 0.01 26 1 0.08 -0.02 -0.20 0.10 -0.03 -0.26 -0.04 0.01 0.11 27 1 -0.02 -0.10 -0.02 -0.02 -0.13 -0.03 0.01 0.05 0.02 28 1 -0.03 -0.12 -0.02 -0.03 -0.16 -0.02 0.01 0.07 0.01 29 6 -0.03 -0.03 0.10 -0.01 -0.00 0.02 0.05 0.05 -0.14 30 6 -0.01 0.05 -0.07 -0.00 0.01 -0.01 0.01 -0.07 0.10 31 6 -0.04 -0.00 0.08 -0.00 -0.00 0.01 0.06 0.00 -0.11 32 6 0.04 0.04 -0.14 0.01 0.01 -0.02 -0.06 -0.06 0.20 33 6 -0.00 -0.04 0.08 0.00 -0.01 0.01 0.01 0.06 -0.11 34 6 0.05 -0.01 -0.07 0.01 0.00 -0.01 -0.07 0.01 0.10 35 1 -0.09 0.08 0.02 -0.01 0.01 0.00 0.13 -0.12 -0.02 36 1 -0.07 0.06 0.02 -0.01 0.01 0.00 0.10 -0.09 -0.03 37 1 -0.06 -0.06 0.20 -0.01 -0.01 0.03 0.08 0.08 -0.28 38 1 0.06 -0.08 0.02 0.01 -0.01 0.01 -0.09 0.11 -0.03 39 1 0.08 -0.09 0.02 0.01 -0.02 0.00 -0.11 0.13 -0.02 40 6 -0.01 0.04 -0.10 0.02 -0.05 0.12 0.01 -0.04 0.09 41 6 -0.03 -0.04 0.07 0.04 0.04 -0.08 0.03 0.03 -0.06 42 6 -0.03 0.02 -0.08 0.04 -0.03 0.09 0.03 -0.02 0.07 43 6 0.01 -0.06 0.14 -0.02 0.06 -0.16 -0.01 0.05 -0.12 44 6 0.02 0.04 -0.08 -0.02 -0.04 0.09 -0.01 -0.03 0.07 45 6 0.05 -0.02 0.07 -0.05 0.02 -0.08 -0.04 0.01 -0.06 46 1 -0.12 -0.03 -0.02 0.14 0.03 0.02 0.10 0.02 0.02 47 1 -0.10 -0.01 -0.02 0.11 0.02 0.02 0.08 0.01 0.02 48 1 -0.02 0.08 -0.20 0.02 -0.09 0.23 0.02 -0.07 0.17 49 1 0.09 0.03 -0.02 -0.10 -0.04 0.03 -0.08 -0.03 0.02 50 1 0.12 0.04 -0.02 -0.14 -0.05 0.02 -0.10 -0.03 0.01 51 6 0.04 -0.01 0.10 -0.06 0.02 -0.13 0.03 -0.00 0.06 52 6 -0.04 -0.03 -0.07 0.05 0.04 0.09 -0.02 -0.02 -0.04 53 6 0.02 -0.03 0.08 -0.03 0.04 -0.10 0.01 -0.02 0.05 54 6 -0.06 0.02 -0.14 0.07 -0.02 0.19 -0.03 0.01 -0.08 55 6 0.04 0.02 0.08 -0.05 -0.02 -0.10 0.02 0.01 0.04 56 6 -0.02 0.05 -0.07 0.02 -0.06 0.09 -0.01 0.03 -0.04 57 1 -0.03 -0.12 0.02 0.03 0.16 -0.02 -0.01 -0.07 0.01 58 1 -0.02 -0.09 0.02 0.02 0.13 -0.03 -0.01 -0.05 0.02 59 1 0.08 -0.02 0.20 -0.10 0.03 -0.26 0.04 -0.01 0.11 60 1 0.03 0.09 0.02 -0.05 -0.12 -0.03 0.02 0.05 0.01 61 1 0.04 0.12 0.02 -0.05 -0.15 -0.02 0.02 0.07 0.01 62 6 -0.03 -0.03 -0.10 0.01 0.00 0.02 -0.05 -0.05 -0.14 63 6 0.05 -0.01 0.07 -0.01 -0.00 -0.01 0.07 -0.01 0.10 64 6 -0.00 -0.04 -0.08 -0.00 0.01 0.01 -0.01 -0.06 -0.11 65 6 0.04 0.04 0.14 -0.01 -0.01 -0.02 0.06 0.06 0.20 66 6 -0.04 -0.00 -0.08 0.00 0.00 0.01 -0.06 -0.00 -0.11 67 6 -0.01 0.05 0.07 0.00 -0.01 -0.01 -0.01 0.07 0.10 68 1 0.08 -0.09 -0.02 -0.01 0.02 0.00 0.11 -0.13 -0.02 69 1 0.06 -0.08 -0.02 -0.01 0.01 0.01 0.09 -0.11 -0.03 70 1 -0.06 -0.06 -0.20 0.01 0.01 0.03 -0.08 -0.08 -0.28 71 1 -0.07 0.06 -0.02 0.01 -0.01 0.00 -0.10 0.09 -0.03 72 1 -0.09 0.08 -0.02 0.01 -0.01 0.00 -0.13 0.12 -0.02 175 176 177 A A A Frequencies -- 1661.3132 1661.3661 1661.6873 Red. masses -- 5.5774 5.5750 5.5819 Frc consts -- 9.0695 9.0661 9.0809 IR Inten -- 0.0001 0.0001 11.0347 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.00 0.02 -0.02 -0.00 -0.00 -0.00 0.00 2 6 0.01 0.02 -0.00 0.00 0.01 0.00 0.01 0.03 -0.00 3 6 -0.02 -0.01 -0.00 0.01 0.00 -0.00 -0.01 -0.00 -0.00 4 6 0.00 0.00 0.00 -0.02 0.02 -0.00 -0.00 -0.00 -0.00 5 6 -0.01 -0.02 -0.00 -0.00 -0.01 0.00 0.01 0.03 0.00 6 6 0.02 0.01 -0.00 -0.01 -0.00 -0.00 -0.01 -0.00 0.00 7 6 -0.10 -0.03 -0.00 0.06 0.02 -0.00 0.02 0.01 0.00 8 6 0.13 0.05 0.04 -0.08 -0.03 -0.02 -0.03 -0.01 -0.01 9 6 -0.14 -0.02 0.03 0.09 0.01 -0.02 0.03 0.01 -0.01 10 6 0.07 0.02 0.00 -0.04 -0.01 0.00 -0.02 -0.00 -0.00 11 6 -0.13 -0.05 -0.03 0.08 0.03 0.02 0.03 0.01 0.01 12 6 0.14 0.02 -0.04 -0.09 -0.01 0.02 -0.03 -0.01 0.01 13 1 -0.15 0.01 0.12 0.10 -0.01 -0.08 0.04 -0.00 -0.03 14 1 0.11 0.07 0.11 -0.07 -0.05 -0.07 -0.03 -0.02 -0.03 15 1 0.08 0.02 -0.00 -0.05 -0.01 -0.00 -0.02 -0.00 0.00 16 1 0.13 -0.01 -0.11 -0.09 0.01 0.07 -0.03 0.00 0.03 17 1 -0.13 -0.08 -0.12 0.08 0.05 0.08 0.03 0.02 0.03 18 6 0.03 0.10 -0.00 0.01 0.06 0.00 -0.04 -0.14 0.00 19 6 -0.03 -0.15 -0.04 -0.01 -0.08 -0.02 0.03 0.20 0.05 20 6 0.05 0.13 -0.04 0.03 0.07 -0.02 -0.07 -0.18 0.05 21 6 -0.02 -0.07 0.00 -0.01 -0.04 -0.00 0.03 0.10 0.00 22 6 0.02 0.14 0.04 0.01 0.08 0.02 -0.03 -0.19 -0.05 23 6 -0.05 -0.14 0.04 -0.03 -0.08 0.02 0.07 0.19 -0.05 24 1 0.09 0.13 -0.12 0.05 0.07 -0.07 -0.12 -0.18 0.17 25 1 0.01 -0.14 -0.11 0.00 -0.08 -0.06 -0.01 0.19 0.15 26 1 -0.02 -0.08 -0.00 -0.01 -0.04 0.00 0.03 0.11 0.00 27 1 -0.08 -0.12 0.11 -0.04 -0.06 0.06 0.11 0.16 -0.15 28 1 -0.01 0.16 0.12 -0.00 0.09 0.07 0.01 -0.22 -0.17 29 6 0.00 -0.00 0.00 0.09 -0.09 -0.00 0.01 -0.01 -0.00 30 6 -0.00 0.01 -0.00 -0.11 0.13 -0.04 -0.01 0.01 -0.00 31 6 0.00 -0.00 -0.00 0.12 -0.10 -0.04 0.01 -0.01 -0.00 32 6 -0.00 0.00 -0.00 -0.06 0.06 0.00 -0.01 0.00 0.00 33 6 0.00 -0.00 0.00 0.10 -0.12 0.04 0.01 -0.01 0.00 34 6 -0.00 0.00 0.00 -0.13 0.11 0.04 -0.01 0.01 0.00 35 1 0.00 -0.00 -0.00 0.16 -0.08 -0.14 0.01 -0.01 -0.01 36 1 -0.00 0.01 -0.00 -0.07 0.14 -0.13 -0.01 0.01 -0.01 37 1 -0.00 0.00 0.00 -0.06 0.06 -0.00 -0.01 0.01 -0.00 38 1 -0.00 0.00 0.00 -0.14 0.07 0.13 -0.01 0.01 0.01 39 1 0.00 -0.01 0.00 0.08 -0.16 0.14 0.01 -0.01 0.01 40 6 0.10 0.03 -0.00 -0.06 -0.02 -0.00 0.02 0.01 -0.00 41 6 -0.13 -0.05 0.04 0.08 0.03 -0.02 -0.03 -0.01 0.01 42 6 0.14 0.02 0.03 -0.09 -0.01 -0.02 0.03 0.01 0.01 43 6 -0.07 -0.02 0.00 0.04 0.01 0.00 -0.02 -0.00 0.00 44 6 0.13 0.05 -0.03 -0.08 -0.03 0.02 0.03 0.01 -0.01 45 6 -0.14 -0.02 -0.04 0.09 0.01 0.02 -0.03 -0.01 -0.01 46 1 0.15 -0.01 0.12 -0.10 0.01 -0.08 0.04 -0.00 0.03 47 1 -0.11 -0.07 0.11 0.07 0.05 -0.07 -0.03 -0.02 0.03 48 1 -0.08 -0.02 -0.00 0.05 0.01 -0.00 -0.02 -0.00 -0.00 49 1 -0.13 0.01 -0.11 0.09 -0.01 0.07 -0.03 0.00 -0.03 50 1 0.13 0.08 -0.12 -0.08 -0.05 0.08 0.03 0.02 -0.03 51 6 -0.03 -0.10 -0.00 -0.01 -0.06 0.00 -0.04 -0.14 -0.00 52 6 0.05 0.14 0.04 0.03 0.08 0.02 0.07 0.19 0.05 53 6 -0.02 -0.14 0.04 -0.01 -0.08 0.02 -0.03 -0.19 0.05 54 6 0.02 0.07 0.00 0.01 0.04 -0.00 0.03 0.10 -0.00 55 6 -0.05 -0.13 -0.04 -0.03 -0.07 -0.02 -0.07 -0.18 -0.05 56 6 0.03 0.15 -0.04 0.01 0.08 -0.02 0.03 0.20 -0.05 57 1 0.01 -0.16 0.13 0.00 -0.09 0.07 0.01 -0.21 0.17 58 1 0.08 0.12 0.11 0.04 0.06 0.06 0.11 0.16 0.15 59 1 0.02 0.08 -0.00 0.01 0.04 0.00 0.03 0.11 -0.00 60 1 -0.01 0.14 -0.11 -0.00 0.08 -0.06 -0.01 0.19 -0.15 61 1 -0.09 -0.13 -0.12 -0.05 -0.07 -0.07 -0.12 -0.18 -0.17 62 6 -0.00 0.00 0.00 -0.08 0.09 -0.00 0.01 -0.01 0.00 63 6 0.00 -0.00 0.00 0.13 -0.11 0.04 -0.01 0.01 -0.00 64 6 -0.00 0.00 0.00 -0.10 0.12 0.04 0.01 -0.01 -0.00 65 6 0.00 -0.00 -0.00 0.06 -0.06 0.00 -0.01 0.01 -0.00 66 6 -0.00 0.00 -0.00 -0.12 0.10 -0.04 0.01 -0.01 0.00 67 6 0.00 -0.01 -0.00 0.11 -0.13 -0.04 -0.01 0.01 0.00 68 1 -0.00 0.01 0.00 -0.08 0.16 0.14 0.01 -0.01 -0.01 69 1 0.00 -0.00 0.00 0.14 -0.07 0.13 -0.01 0.01 -0.01 70 1 0.00 -0.00 0.00 0.06 -0.06 -0.00 -0.01 0.01 0.00 71 1 0.00 -0.01 -0.00 0.07 -0.14 -0.13 -0.01 0.01 0.01 72 1 -0.00 0.00 -0.00 -0.16 0.08 -0.14 0.01 -0.01 0.01 178 179 180 A A A Frequencies -- 1661.6949 1661.7606 1663.2378 Red. masses -- 5.5750 5.5798 5.5372 Frc consts -- 9.0699 9.0783 9.0250 IR Inten -- 14.5269 10.5543 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.00 -0.02 0.02 0.00 0.01 -0.01 -0.00 2 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.02 0.00 3 6 0.03 0.01 -0.00 0.00 -0.00 -0.00 -0.02 -0.00 -0.00 4 6 -0.00 -0.00 -0.00 -0.02 0.02 -0.00 -0.01 0.01 -0.00 5 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 0.02 0.00 6 6 0.03 0.01 0.00 0.00 -0.00 0.00 0.02 0.00 -0.00 7 6 -0.14 -0.04 0.00 -0.01 -0.00 0.00 -0.08 -0.02 0.00 8 6 0.19 0.07 0.05 0.01 0.00 0.00 0.11 0.04 0.03 9 6 -0.19 -0.03 0.05 -0.01 -0.00 0.00 -0.11 -0.02 0.03 10 6 0.10 0.03 -0.00 0.01 0.00 -0.00 0.06 0.01 -0.00 11 6 -0.18 -0.07 -0.05 -0.01 -0.00 -0.00 -0.10 -0.04 -0.03 12 6 0.20 0.03 -0.05 0.01 0.00 -0.00 0.12 0.02 -0.03 13 1 -0.22 0.01 0.17 -0.01 0.00 0.01 -0.13 0.01 0.10 14 1 0.16 0.11 0.15 0.01 0.01 0.01 0.09 0.06 0.09 15 1 0.11 0.03 0.00 0.01 0.00 0.00 0.06 0.02 0.00 16 1 0.19 -0.01 -0.15 0.01 -0.00 -0.01 0.11 -0.01 -0.09 17 1 -0.18 -0.12 -0.17 -0.01 -0.01 -0.01 -0.11 -0.07 -0.10 18 6 -0.01 -0.02 -0.00 0.00 0.01 0.00 -0.02 -0.08 -0.00 19 6 0.01 0.03 0.01 -0.00 -0.01 -0.00 0.02 0.12 0.03 20 6 -0.01 -0.03 0.01 0.00 0.01 -0.00 -0.04 -0.10 0.03 21 6 0.00 0.02 0.00 -0.00 -0.01 -0.00 0.02 0.06 0.00 22 6 -0.01 -0.03 -0.01 0.00 0.01 0.00 -0.02 -0.11 -0.03 23 6 0.01 0.03 -0.01 -0.00 -0.01 0.00 0.04 0.11 -0.03 24 1 -0.02 -0.03 0.03 0.01 0.01 -0.01 -0.07 -0.11 0.10 25 1 -0.00 0.03 0.03 0.00 -0.01 -0.01 -0.01 0.11 0.09 26 1 0.01 0.02 -0.00 -0.00 -0.01 0.00 0.02 0.06 0.00 27 1 0.02 0.03 -0.03 -0.01 -0.01 0.01 0.06 0.09 -0.09 28 1 0.00 -0.04 -0.03 -0.00 0.01 0.01 0.01 -0.13 -0.10 29 6 -0.00 0.01 -0.00 0.11 -0.11 0.00 0.06 -0.06 0.00 30 6 0.01 -0.01 0.00 -0.13 0.16 -0.05 -0.08 0.09 -0.03 31 6 -0.01 0.01 0.00 0.15 -0.12 -0.05 0.09 -0.07 -0.03 32 6 0.00 -0.00 0.00 -0.07 0.07 -0.00 -0.04 0.04 -0.00 33 6 -0.01 0.01 -0.00 0.12 -0.15 0.05 0.07 -0.09 0.03 34 6 0.01 -0.01 -0.00 -0.16 0.13 0.05 -0.09 0.08 0.03 35 1 -0.01 0.00 0.01 0.19 -0.10 -0.17 0.12 -0.06 -0.10 36 1 0.00 -0.01 0.01 -0.08 0.17 -0.16 -0.05 0.10 -0.09 37 1 0.00 -0.00 -0.00 -0.08 0.08 -0.00 -0.05 0.05 -0.00 38 1 0.01 -0.00 -0.01 -0.17 0.08 0.16 -0.10 0.05 0.09 39 1 -0.01 0.01 -0.01 0.10 -0.19 0.17 0.06 -0.12 0.10 40 6 -0.14 -0.04 -0.00 -0.01 -0.00 -0.00 0.08 0.02 0.00 41 6 0.19 0.07 -0.05 0.01 0.00 -0.00 -0.11 -0.04 0.03 42 6 -0.19 -0.03 -0.05 -0.01 -0.00 -0.00 0.11 0.02 0.03 43 6 0.10 0.03 0.00 0.01 0.00 0.00 -0.06 -0.01 -0.00 44 6 -0.18 -0.07 0.05 -0.01 -0.00 0.00 0.10 0.04 -0.03 45 6 0.20 0.03 0.05 0.01 0.00 0.00 -0.12 -0.02 -0.03 46 1 -0.22 0.01 -0.17 -0.01 0.00 -0.01 0.13 -0.01 0.10 47 1 0.16 0.11 -0.15 0.01 0.01 -0.01 -0.09 -0.06 0.09 48 1 0.11 0.03 -0.00 0.01 0.00 -0.00 -0.06 -0.02 0.00 49 1 0.19 -0.01 0.15 0.01 -0.00 0.01 -0.11 0.01 -0.09 50 1 -0.18 -0.12 0.17 -0.01 -0.01 0.01 0.11 0.07 -0.10 51 6 -0.01 -0.02 0.00 0.00 0.01 -0.00 0.02 0.08 -0.00 52 6 0.01 0.03 0.01 -0.00 -0.01 -0.00 -0.04 -0.11 -0.03 53 6 -0.01 -0.03 0.01 0.00 0.01 -0.00 0.02 0.11 -0.03 54 6 0.00 0.02 -0.00 -0.00 -0.01 0.00 -0.01 -0.05 0.00 55 6 -0.01 -0.03 -0.01 0.00 0.01 0.00 0.04 0.10 0.03 56 6 0.01 0.03 -0.01 -0.00 -0.01 0.00 -0.02 -0.12 0.03 57 1 0.00 -0.04 0.03 -0.00 0.01 -0.01 -0.01 0.13 -0.10 58 1 0.02 0.03 0.03 -0.01 -0.01 -0.01 -0.06 -0.09 -0.09 59 1 0.01 0.02 0.00 -0.00 -0.01 -0.00 -0.02 -0.06 0.00 60 1 -0.00 0.03 -0.03 0.00 -0.01 0.01 0.01 -0.11 0.09 61 1 -0.02 -0.03 -0.03 0.01 0.01 0.01 0.07 0.11 0.10 62 6 -0.00 0.01 0.00 0.11 -0.11 -0.00 -0.06 0.06 0.00 63 6 0.01 -0.01 0.00 -0.16 0.13 -0.05 0.09 -0.08 0.03 64 6 -0.01 0.01 0.00 0.12 -0.15 -0.05 -0.07 0.09 0.03 65 6 0.00 -0.00 -0.00 -0.07 0.07 0.00 0.04 -0.04 -0.00 66 6 -0.01 0.01 -0.00 0.15 -0.12 0.05 -0.09 0.07 -0.03 67 6 0.01 -0.01 -0.00 -0.13 0.16 0.05 0.08 -0.09 -0.03 68 1 -0.01 0.01 0.01 0.10 -0.20 -0.17 -0.06 0.12 0.10 69 1 0.01 -0.00 0.01 -0.17 0.08 -0.16 0.10 -0.05 0.09 70 1 0.00 -0.00 0.00 -0.08 0.08 0.00 0.05 -0.05 -0.00 71 1 0.00 -0.01 -0.01 -0.08 0.17 0.16 0.05 -0.10 -0.09 72 1 -0.01 0.00 -0.01 0.19 -0.10 0.17 -0.12 0.06 -0.10 181 182 183 A A A Frequencies -- 3178.0096 3178.0170 3178.0546 Red. masses -- 1.0845 1.0845 1.0845 Frc consts -- 6.4533 6.4533 6.4534 IR Inten -- 0.4263 0.0040 0.0034 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 2 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 3 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 4 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 5 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 6 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 7 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 8 6 0.01 -0.00 -0.01 -0.01 0.00 0.01 0.00 -0.00 -0.01 9 6 0.01 0.01 0.02 -0.01 -0.01 -0.02 0.01 0.01 0.01 10 6 -0.03 -0.01 0.00 0.02 0.01 -0.00 -0.02 -0.00 -0.00 11 6 0.01 -0.00 -0.02 -0.01 0.00 0.02 0.01 -0.00 -0.01 12 6 0.00 0.00 0.01 -0.00 -0.00 -0.01 0.00 0.00 0.01 13 1 -0.05 -0.06 -0.11 0.05 0.05 0.09 -0.03 -0.04 -0.07 14 1 -0.17 0.06 0.24 0.14 -0.05 -0.21 -0.11 0.04 0.15 15 1 0.31 0.08 -0.00 -0.27 -0.07 0.00 0.20 0.05 -0.00 16 1 -0.12 -0.13 -0.24 0.10 0.11 0.21 -0.08 -0.09 -0.16 17 1 -0.07 0.03 0.11 0.07 -0.02 -0.09 -0.05 0.02 0.07 18 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 19 6 -0.00 -0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 20 6 0.00 -0.01 -0.02 -0.00 0.01 0.01 -0.00 0.01 0.02 21 6 0.01 0.02 0.00 -0.01 -0.02 -0.00 -0.01 -0.02 -0.00 22 6 -0.01 -0.01 0.02 0.01 0.01 -0.01 0.01 0.01 -0.02 23 6 0.00 -0.00 -0.01 -0.00 0.00 0.01 -0.00 0.00 0.01 24 1 -0.02 0.06 0.09 0.02 -0.06 -0.08 0.02 -0.06 -0.09 25 1 0.11 0.10 -0.20 -0.10 -0.09 0.18 -0.11 -0.09 0.19 26 1 -0.07 -0.26 -0.00 0.06 0.23 0.00 0.07 0.25 0.00 27 1 -0.05 0.14 0.20 0.04 -0.12 -0.18 0.04 -0.13 -0.19 28 1 0.05 0.04 -0.09 -0.04 -0.04 0.08 -0.05 -0.04 0.09 29 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 30 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 31 6 -0.00 0.01 -0.01 -0.00 0.00 -0.00 0.00 -0.01 0.02 32 6 0.01 -0.01 0.00 0.00 -0.00 0.00 -0.01 0.01 -0.00 33 6 -0.01 0.00 0.01 -0.00 0.00 0.00 0.01 -0.00 -0.02 34 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 35 1 0.01 -0.03 0.04 0.00 -0.01 0.01 -0.01 0.06 -0.08 36 1 0.06 -0.01 -0.09 0.01 -0.00 -0.02 -0.13 0.03 0.18 37 1 -0.08 0.08 -0.00 -0.02 0.02 -0.00 0.17 -0.17 0.00 38 1 0.01 -0.06 0.09 0.00 -0.01 0.02 -0.03 0.13 -0.18 39 1 0.03 -0.01 -0.04 0.01 -0.00 -0.01 -0.06 0.01 0.08 40 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 41 6 0.00 -0.00 0.01 0.01 -0.00 0.01 -0.00 0.00 -0.01 42 6 0.01 0.01 -0.02 0.01 0.01 -0.02 -0.01 -0.01 0.01 43 6 -0.02 -0.01 -0.00 -0.03 -0.01 -0.00 0.02 0.00 -0.00 44 6 0.01 -0.00 0.02 0.01 -0.00 0.02 -0.01 0.00 -0.01 45 6 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.00 -0.00 0.01 46 1 -0.04 -0.05 0.08 -0.05 -0.06 0.11 0.03 0.04 -0.07 47 1 -0.13 0.04 -0.19 -0.17 0.06 -0.24 0.10 -0.04 0.15 48 1 0.25 0.06 0.00 0.31 0.08 0.00 -0.20 -0.05 -0.00 49 1 -0.09 -0.10 0.19 -0.12 -0.13 0.24 0.07 0.08 -0.15 50 1 -0.06 0.02 -0.09 -0.08 0.03 -0.11 0.05 -0.02 0.07 51 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 52 6 0.00 -0.00 0.01 0.00 -0.01 0.01 0.00 -0.00 0.01 53 6 -0.01 -0.01 -0.01 -0.01 -0.01 -0.02 -0.01 -0.01 -0.01 54 6 0.01 0.02 -0.00 0.01 0.02 -0.00 0.01 0.02 -0.00 55 6 0.00 -0.01 0.01 0.00 -0.01 0.02 0.00 -0.01 0.01 56 6 -0.00 -0.00 -0.01 -0.00 -0.00 -0.01 -0.00 -0.00 -0.01 57 1 0.04 0.04 0.08 0.05 0.05 0.10 0.04 0.04 0.08 58 1 -0.04 0.12 -0.17 -0.05 0.15 -0.22 -0.04 0.12 -0.17 59 1 -0.06 -0.22 0.00 -0.08 -0.28 0.00 -0.06 -0.23 0.00 60 1 0.10 0.08 0.17 0.12 0.11 0.22 0.10 0.09 0.18 61 1 -0.02 0.05 -0.08 -0.02 0.07 -0.10 -0.02 0.06 -0.08 62 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 63 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 64 6 -0.01 0.00 -0.01 -0.00 -0.00 -0.00 -0.01 0.00 -0.02 65 6 0.01 -0.01 -0.00 -0.00 0.00 0.00 0.01 -0.01 -0.00 66 6 -0.00 0.01 0.01 -0.00 -0.00 -0.00 -0.00 0.01 0.01 67 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 68 1 0.03 -0.01 0.04 -0.00 0.00 -0.00 0.06 -0.01 0.08 69 1 0.01 -0.07 -0.09 -0.00 0.00 0.00 0.03 -0.13 -0.18 70 1 -0.09 0.09 0.00 0.00 -0.00 0.00 -0.17 0.17 0.00 71 1 0.07 -0.01 0.09 0.00 -0.00 0.00 0.13 -0.03 0.18 72 1 0.01 -0.03 -0.04 0.00 -0.00 -0.00 0.01 -0.06 -0.08 184 185 186 A A A Frequencies -- 3178.0683 3178.1304 3178.1772 Red. masses -- 1.0845 1.0845 1.0845 Frc consts -- 6.4535 6.4537 6.4539 IR Inten -- 4.4180 4.0296 0.0006 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 2 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 3 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 4 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 5 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 6 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 7 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 8 6 0.00 -0.00 -0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 9 6 0.01 0.01 0.02 -0.00 -0.00 -0.01 -0.01 -0.01 -0.01 10 6 -0.02 -0.01 0.00 0.01 0.00 -0.00 0.01 0.00 -0.00 11 6 0.01 -0.00 -0.02 -0.00 0.00 0.01 -0.01 0.00 0.01 12 6 0.00 0.00 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 13 1 -0.04 -0.05 -0.09 0.01 0.02 0.03 0.03 0.03 0.05 14 1 -0.13 0.05 0.19 0.04 -0.01 -0.06 0.08 -0.03 -0.12 15 1 0.25 0.07 -0.00 -0.08 -0.02 0.00 -0.16 -0.04 0.00 16 1 -0.10 -0.11 -0.19 0.03 0.03 0.06 0.06 0.07 0.12 17 1 -0.06 0.02 0.09 0.02 -0.01 -0.03 0.04 -0.01 -0.06 18 6 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 19 6 0.00 0.00 -0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 20 6 -0.00 0.01 0.02 -0.00 0.00 0.01 0.00 -0.01 -0.01 21 6 -0.01 -0.02 -0.00 -0.00 -0.01 -0.00 0.00 0.01 0.00 22 6 0.01 0.01 -0.02 0.00 0.00 -0.01 -0.01 -0.01 0.01 23 6 -0.00 0.01 0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 24 1 0.02 -0.07 -0.10 0.01 -0.02 -0.03 -0.01 0.04 0.06 25 1 -0.12 -0.11 0.22 -0.04 -0.03 0.07 0.07 0.06 -0.13 26 1 0.08 0.29 0.00 0.02 0.09 0.00 -0.05 -0.17 -0.00 27 1 0.05 -0.15 -0.22 0.02 -0.05 -0.07 -0.03 0.09 0.13 28 1 -0.05 -0.05 0.10 -0.02 -0.01 0.03 0.03 0.03 -0.06 29 6 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 30 6 0.00 0.00 -0.00 -0.01 0.00 0.01 0.01 -0.00 -0.01 31 6 0.00 -0.00 0.00 -0.00 0.02 -0.02 0.00 -0.01 0.02 32 6 -0.00 0.00 0.00 0.02 -0.02 0.00 -0.02 0.02 -0.00 33 6 0.00 -0.00 -0.00 -0.02 0.00 0.02 0.01 -0.00 -0.02 34 6 0.00 -0.00 0.00 -0.00 0.01 -0.01 0.00 -0.01 0.01 35 1 -0.00 0.00 -0.00 0.02 -0.09 0.13 -0.01 0.08 -0.11 36 1 -0.00 0.00 0.01 0.20 -0.04 -0.28 -0.17 0.04 0.24 37 1 0.00 -0.00 0.00 -0.27 0.27 -0.00 0.23 -0.23 0.00 38 1 -0.00 0.00 -0.00 0.04 -0.20 0.28 -0.04 0.17 -0.24 39 1 -0.00 0.00 0.00 0.09 -0.02 -0.13 -0.08 0.02 0.11 40 6 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 41 6 0.01 -0.00 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 42 6 0.01 0.01 -0.02 -0.00 -0.00 0.00 0.01 0.01 -0.01 43 6 -0.02 -0.01 -0.00 0.01 0.00 0.00 -0.01 -0.00 -0.00 44 6 0.01 -0.00 0.02 -0.00 0.00 -0.00 0.01 -0.00 0.01 45 6 0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 46 1 -0.05 -0.05 0.09 0.01 0.01 -0.03 -0.03 -0.03 0.06 47 1 -0.14 0.05 -0.21 0.04 -0.01 0.06 -0.09 0.03 -0.13 48 1 0.27 0.07 0.00 -0.08 -0.02 -0.00 0.17 0.04 0.00 49 1 -0.10 -0.11 0.21 0.03 0.03 -0.06 -0.06 -0.07 0.13 50 1 -0.07 0.02 -0.09 0.02 -0.01 0.03 -0.04 0.01 -0.06 51 6 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 6 -0.00 0.01 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 53 6 0.01 0.01 0.02 0.00 0.00 0.01 0.01 0.01 0.01 54 6 -0.01 -0.02 0.00 -0.00 -0.01 0.00 -0.00 -0.01 0.00 55 6 -0.00 0.01 -0.02 -0.00 0.00 -0.01 -0.00 0.01 -0.01 56 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 57 1 -0.06 -0.05 -0.10 -0.02 -0.02 -0.03 -0.03 -0.03 -0.06 58 1 0.05 -0.15 0.22 0.02 -0.05 0.07 0.03 -0.09 0.13 59 1 0.08 0.29 -0.00 0.03 0.09 -0.00 0.05 0.17 -0.00 60 1 -0.12 -0.11 -0.22 -0.04 -0.03 -0.07 -0.07 -0.06 -0.13 61 1 0.02 -0.07 0.10 0.01 -0.02 0.03 0.01 -0.04 0.06 62 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 63 6 0.00 -0.00 -0.00 -0.00 0.01 0.01 -0.00 0.01 0.01 64 6 0.00 -0.00 0.00 -0.02 0.00 -0.02 -0.01 0.00 -0.02 65 6 -0.00 0.00 -0.00 0.02 -0.02 -0.00 0.02 -0.02 -0.00 66 6 0.00 -0.00 -0.00 -0.00 0.02 0.02 -0.00 0.01 0.02 67 6 0.00 -0.00 0.00 -0.01 0.00 -0.01 -0.01 0.00 -0.01 68 1 -0.01 0.00 -0.01 0.09 -0.02 0.13 0.08 -0.02 0.11 69 1 -0.00 0.01 0.02 0.04 -0.21 -0.29 0.03 -0.17 -0.24 70 1 0.02 -0.02 -0.00 -0.27 0.28 0.00 -0.23 0.23 0.00 71 1 -0.01 0.00 -0.02 0.21 -0.04 0.29 0.17 -0.04 0.24 72 1 -0.00 0.01 0.01 0.02 -0.09 -0.13 0.01 -0.08 -0.11 187 188 189 A A A Frequencies -- 3185.7426 3185.8720 3185.9165 Red. masses -- 1.0875 1.0875 1.0875 Frc consts -- 6.5028 6.5036 6.5038 IR Inten -- 0.0067 0.0064 0.2036 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 2 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 3 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 4 6 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 5 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 6 6 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 7 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 8 6 -0.01 0.00 0.01 -0.01 0.00 0.01 0.01 -0.00 -0.01 9 6 -0.01 -0.01 -0.02 -0.01 -0.01 -0.02 0.01 0.01 0.01 10 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 11 6 0.01 -0.00 -0.02 0.01 -0.01 -0.02 -0.01 0.00 0.01 12 6 0.01 0.01 0.01 0.01 0.01 0.01 -0.00 -0.00 -0.01 13 1 -0.07 -0.08 -0.14 -0.08 -0.09 -0.17 0.05 0.05 0.09 14 1 -0.14 0.05 0.21 -0.17 0.06 0.25 0.09 -0.03 -0.13 15 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 16 1 0.10 0.11 0.20 0.12 0.13 0.24 -0.07 -0.07 -0.13 17 1 0.10 -0.04 -0.14 0.12 -0.04 -0.17 -0.06 0.02 0.09 18 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 19 6 0.01 0.01 -0.01 0.01 0.01 -0.01 0.01 0.00 -0.01 20 6 -0.00 0.01 0.02 -0.00 0.01 0.02 -0.00 0.01 0.01 21 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 22 6 -0.01 -0.01 0.02 -0.01 -0.01 0.02 -0.01 -0.01 0.01 23 6 0.00 -0.01 -0.01 0.00 -0.01 -0.01 0.00 -0.01 -0.01 24 1 -0.03 0.10 0.14 -0.04 0.11 0.15 -0.03 0.08 0.12 25 1 0.11 0.10 -0.20 0.12 0.10 -0.22 0.09 0.08 -0.17 26 1 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 27 1 0.05 -0.14 -0.20 0.05 -0.15 -0.22 0.04 -0.12 -0.17 28 1 -0.08 -0.07 0.14 -0.08 -0.07 0.15 -0.07 -0.06 0.12 29 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 30 6 -0.01 0.00 0.01 0.00 -0.00 -0.00 -0.01 0.00 0.02 31 6 -0.00 0.01 -0.01 0.00 -0.00 0.00 -0.00 0.02 -0.02 32 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 33 6 0.01 -0.00 -0.01 -0.00 0.00 0.00 0.02 -0.00 -0.02 34 6 0.00 -0.01 0.01 -0.00 0.00 -0.00 0.00 -0.01 0.02 35 1 -0.02 0.09 -0.12 0.00 -0.01 0.01 -0.02 0.13 -0.18 36 1 -0.12 0.03 0.17 0.01 -0.00 -0.02 -0.18 0.04 0.25 37 1 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 38 1 0.02 -0.12 0.17 -0.00 0.01 -0.02 0.04 -0.18 0.25 39 1 0.09 -0.02 -0.12 -0.01 0.00 0.01 0.13 -0.03 -0.18 40 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 41 6 -0.01 0.00 -0.01 0.01 -0.00 0.01 -0.01 0.00 -0.01 42 6 -0.01 -0.01 0.02 0.01 0.01 -0.02 -0.01 -0.01 0.01 43 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 44 6 0.01 -0.00 0.02 -0.01 0.01 -0.02 0.01 -0.00 0.01 45 6 0.01 0.01 -0.01 -0.01 -0.01 0.01 0.00 0.00 -0.01 46 1 -0.07 -0.08 0.14 0.08 0.09 -0.17 -0.05 -0.05 0.09 47 1 -0.14 0.05 -0.20 0.17 -0.06 0.25 -0.09 0.03 -0.13 48 1 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 49 1 0.10 0.11 -0.20 -0.12 -0.13 0.24 0.07 0.07 -0.13 50 1 0.10 -0.03 0.14 -0.12 0.04 -0.17 0.06 -0.02 0.09 51 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 52 6 0.00 -0.01 0.01 -0.00 0.01 -0.01 -0.00 0.01 -0.01 53 6 -0.01 -0.01 -0.02 0.01 0.01 0.02 0.01 0.01 0.01 54 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 55 6 -0.00 0.01 -0.02 0.00 -0.01 0.02 0.00 -0.01 0.01 56 6 0.01 0.01 0.01 -0.01 -0.01 -0.01 -0.01 -0.00 -0.01 57 1 -0.08 -0.07 -0.14 0.09 0.07 0.15 0.06 0.06 0.11 58 1 0.04 -0.14 0.20 -0.05 0.16 -0.23 -0.04 0.11 -0.16 59 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 60 1 0.11 0.09 0.19 -0.12 -0.11 -0.22 -0.09 -0.08 -0.17 61 1 -0.03 0.10 -0.14 0.04 -0.11 0.16 0.03 -0.08 0.11 62 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 63 6 0.00 -0.01 -0.01 0.00 -0.00 -0.00 -0.00 0.01 0.01 64 6 0.01 -0.00 0.01 0.00 -0.00 0.00 -0.02 0.00 -0.02 65 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 66 6 -0.00 0.01 0.01 -0.00 0.00 0.00 0.00 -0.02 -0.02 67 6 -0.01 0.00 -0.01 -0.00 0.00 -0.00 0.01 -0.00 0.01 68 1 0.09 -0.02 0.12 0.01 -0.00 0.01 -0.13 0.03 -0.17 69 1 0.02 -0.12 -0.17 0.00 -0.01 -0.02 -0.04 0.18 0.25 70 1 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 71 1 -0.12 0.03 -0.17 -0.01 0.00 -0.01 0.18 -0.04 0.25 72 1 -0.02 0.09 0.12 -0.00 0.01 0.01 0.02 -0.13 -0.17 190 191 192 A A A Frequencies -- 3186.1565 3186.2119 3186.3433 Red. masses -- 1.0877 1.0877 1.0877 Frc consts -- 6.5054 6.5056 6.5066 IR Inten -- 0.5840 0.6199 28.2469 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 3 6 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 4 6 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 5 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 6 6 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 7 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 8 6 0.01 -0.00 -0.01 -0.00 0.00 0.01 -0.01 0.00 0.01 9 6 0.01 0.01 0.02 -0.00 -0.01 -0.01 -0.01 -0.01 -0.02 10 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 11 6 -0.01 0.00 0.02 0.01 -0.00 -0.01 0.01 -0.00 -0.02 12 6 -0.01 -0.01 -0.01 0.00 0.00 0.01 0.00 0.01 0.01 13 1 0.08 0.09 0.16 -0.04 -0.04 -0.07 -0.06 -0.06 -0.12 14 1 0.17 -0.06 -0.24 -0.08 0.03 0.11 -0.12 0.04 0.18 15 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 16 1 -0.12 -0.13 -0.24 0.05 0.06 0.11 0.09 0.10 0.18 17 1 -0.11 0.04 0.16 0.05 -0.02 -0.07 0.08 -0.03 -0.12 18 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 19 6 0.01 0.01 -0.01 0.00 0.00 -0.01 -0.01 -0.00 0.01 20 6 -0.00 0.01 0.02 -0.00 0.01 0.01 0.00 -0.01 -0.02 21 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 22 6 -0.01 -0.01 0.02 -0.01 -0.01 0.01 0.01 0.01 -0.02 23 6 0.00 -0.01 -0.01 0.00 -0.01 -0.01 -0.00 0.01 0.01 24 1 -0.04 0.11 0.16 -0.02 0.06 0.09 0.03 -0.09 -0.12 25 1 0.13 0.11 -0.23 0.07 0.06 -0.13 -0.10 -0.09 0.18 26 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 27 1 0.05 -0.16 -0.23 0.03 -0.09 -0.13 -0.04 0.13 0.18 28 1 -0.09 -0.08 0.16 -0.05 -0.04 0.09 0.07 0.06 -0.12 29 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 30 6 -0.00 0.00 0.00 0.01 -0.00 -0.02 -0.01 0.00 0.01 31 6 -0.00 0.00 -0.00 0.00 -0.02 0.02 -0.00 0.01 -0.02 32 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 33 6 0.00 -0.00 -0.00 -0.02 0.00 0.02 0.01 -0.00 -0.02 34 6 0.00 -0.00 0.00 -0.00 0.01 -0.02 0.00 -0.01 0.01 35 1 -0.00 0.01 -0.01 0.03 -0.14 0.19 -0.02 0.11 -0.14 36 1 -0.01 0.00 0.02 0.20 -0.04 -0.28 -0.16 0.03 0.22 37 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 38 1 0.00 -0.01 0.01 -0.04 0.20 -0.28 0.03 -0.16 0.22 39 1 0.01 -0.00 -0.01 -0.14 0.03 0.19 0.11 -0.02 -0.14 40 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 41 6 0.01 -0.00 0.01 -0.00 0.00 -0.01 0.01 -0.00 0.01 42 6 0.01 0.01 -0.02 -0.00 -0.01 0.01 0.01 0.01 -0.02 43 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 44 6 -0.01 0.00 -0.02 0.01 -0.00 0.01 -0.01 0.00 -0.02 45 6 -0.01 -0.01 0.01 0.00 0.00 -0.01 -0.00 -0.01 0.01 46 1 0.08 0.09 -0.16 -0.03 -0.04 0.07 0.06 0.07 -0.12 47 1 0.17 -0.06 0.24 -0.08 0.03 -0.11 0.13 -0.04 0.18 48 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 49 1 -0.12 -0.13 0.24 0.05 0.06 -0.11 -0.09 -0.10 0.18 50 1 -0.11 0.04 -0.16 0.05 -0.02 0.07 -0.08 0.03 -0.12 51 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 52 6 0.00 -0.01 0.01 0.00 -0.01 0.01 0.00 -0.01 0.01 53 6 -0.01 -0.01 -0.02 -0.01 -0.01 -0.01 -0.01 -0.01 -0.02 54 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 55 6 -0.00 0.01 -0.02 -0.00 0.01 -0.01 -0.00 0.01 -0.02 56 6 0.01 0.01 0.01 0.00 0.00 0.01 0.01 0.00 0.01 57 1 -0.09 -0.07 -0.15 -0.05 -0.04 -0.09 -0.07 -0.06 -0.12 58 1 0.05 -0.16 0.23 0.03 -0.10 0.14 0.04 -0.13 0.18 59 1 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 60 1 0.13 0.11 0.23 0.07 0.06 0.13 0.10 0.09 0.18 61 1 -0.04 0.11 -0.15 -0.02 0.06 -0.09 -0.03 0.09 -0.12 62 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 63 6 0.00 -0.00 -0.00 -0.00 0.01 0.02 -0.00 0.01 0.01 64 6 0.00 -0.00 0.00 -0.02 0.00 -0.02 -0.01 0.00 -0.02 65 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 -0.00 0.00 0.00 0.00 -0.02 -0.02 0.00 -0.01 -0.02 67 6 -0.00 0.00 -0.00 0.01 -0.00 0.02 0.01 -0.00 0.01 68 1 0.01 -0.00 0.01 -0.14 0.03 -0.19 -0.10 0.02 -0.14 69 1 0.00 -0.01 -0.02 -0.04 0.21 0.29 -0.03 0.15 0.21 70 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 71 1 -0.01 0.00 -0.02 0.20 -0.04 0.29 0.15 -0.03 0.21 72 1 -0.00 0.01 0.01 0.03 -0.14 -0.19 0.02 -0.10 -0.14 193 194 195 A A A Frequencies -- 3196.2382 3196.2606 3196.2883 Red. masses -- 1.0913 1.0912 1.0912 Frc consts -- 6.5683 6.5682 6.5683 IR Inten -- 1.0716 0.0403 0.0005 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 2 6 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 3 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 4 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 5 6 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 6 6 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 7 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 -0.01 0.00 0.02 0.01 -0.00 -0.02 0.01 -0.00 -0.01 9 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 10 6 -0.03 -0.01 -0.00 0.03 0.01 -0.00 0.01 0.00 0.00 11 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 12 6 -0.01 -0.01 -0.02 0.01 0.01 0.02 0.00 0.01 0.01 13 1 0.10 0.11 0.20 -0.11 -0.12 -0.22 -0.05 -0.06 -0.11 14 1 0.03 -0.01 -0.04 -0.03 0.01 0.05 -0.02 0.01 0.03 15 1 0.29 0.08 -0.00 -0.32 -0.08 0.00 -0.17 -0.04 0.00 16 1 0.02 0.02 0.04 -0.02 -0.02 -0.05 -0.01 -0.01 -0.02 17 1 0.14 -0.05 -0.20 -0.15 0.05 0.22 -0.09 0.03 0.12 18 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 19 6 0.01 0.01 -0.02 -0.01 -0.01 0.02 0.01 0.01 -0.01 20 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 21 6 0.01 0.02 0.00 -0.01 -0.02 -0.00 0.01 0.02 -0.00 22 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 23 6 -0.00 0.01 0.02 0.00 -0.01 -0.02 -0.00 0.01 0.01 24 1 0.04 -0.13 -0.18 -0.05 0.13 0.19 0.04 -0.11 -0.16 25 1 -0.02 -0.02 0.04 0.02 0.02 -0.04 -0.01 -0.01 0.03 26 1 -0.07 -0.27 -0.00 0.08 0.28 0.00 -0.06 -0.22 -0.00 27 1 0.01 -0.03 -0.04 -0.01 0.03 0.04 0.01 -0.03 -0.04 28 1 -0.10 -0.09 0.18 0.11 0.09 -0.19 -0.08 -0.07 0.15 29 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 30 6 0.01 -0.00 -0.01 0.00 -0.00 -0.00 0.01 -0.00 -0.02 31 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 32 6 0.01 -0.01 0.00 0.00 -0.00 0.00 0.02 -0.02 0.00 33 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.01 34 6 0.00 -0.01 0.01 0.00 -0.00 0.00 0.00 -0.01 0.02 35 1 -0.02 0.10 -0.14 -0.00 0.01 -0.01 -0.03 0.17 -0.24 36 1 -0.02 0.00 0.03 -0.01 0.00 0.01 -0.03 0.01 0.05 37 1 -0.15 0.15 -0.00 -0.02 0.02 -0.00 -0.25 0.25 -0.00 38 1 -0.00 0.02 -0.03 0.00 -0.00 0.00 -0.01 0.03 -0.05 39 1 -0.10 0.02 0.14 -0.02 0.00 0.02 -0.17 0.03 0.24 40 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 41 6 -0.01 0.00 -0.02 -0.01 0.00 -0.02 -0.01 0.00 -0.01 42 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 43 6 -0.02 -0.01 0.00 -0.03 -0.01 0.00 -0.02 -0.00 0.00 44 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 45 6 -0.01 -0.01 0.02 -0.01 -0.01 0.02 -0.00 -0.01 0.01 46 1 0.09 0.10 -0.18 0.11 0.13 -0.22 0.06 0.07 -0.12 47 1 0.03 -0.01 0.04 0.03 -0.01 0.05 0.02 -0.01 0.03 48 1 0.26 0.07 0.00 0.32 0.09 0.00 0.18 0.05 0.00 49 1 0.02 0.02 -0.04 0.02 0.02 -0.05 0.01 0.01 -0.02 50 1 0.12 -0.04 0.18 0.16 -0.05 0.22 0.09 -0.03 0.13 51 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 52 6 -0.00 0.01 -0.02 -0.00 0.01 -0.02 0.00 -0.01 0.01 53 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 54 6 0.01 0.02 0.00 0.01 0.03 -0.00 -0.00 -0.02 -0.00 55 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 56 6 0.01 0.01 0.02 0.01 0.01 0.02 -0.01 -0.01 -0.01 57 1 -0.10 -0.09 -0.18 -0.12 -0.10 -0.21 0.08 0.07 0.14 58 1 0.01 -0.03 0.04 0.01 -0.03 0.04 -0.01 0.02 -0.04 59 1 -0.07 -0.26 0.00 -0.08 -0.31 0.00 0.06 0.21 -0.00 60 1 -0.02 -0.02 -0.04 -0.02 -0.02 -0.04 0.01 0.01 0.02 61 1 0.04 -0.13 0.18 0.05 -0.15 0.21 -0.04 0.11 -0.15 62 6 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 63 6 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.00 0.01 0.02 64 6 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 65 6 0.01 -0.01 -0.00 -0.00 0.00 0.00 -0.02 0.02 0.00 66 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 67 6 0.01 -0.00 0.01 -0.00 0.00 -0.00 -0.01 0.00 -0.02 68 1 -0.11 0.02 -0.15 0.01 -0.00 0.01 0.16 -0.03 0.22 69 1 -0.00 0.02 0.03 -0.00 0.00 0.00 0.00 -0.03 -0.05 70 1 -0.16 0.16 0.00 0.01 -0.01 -0.00 0.24 -0.24 -0.00 71 1 -0.02 0.00 -0.03 0.00 -0.00 0.01 0.03 -0.01 0.05 72 1 -0.02 0.11 0.15 0.00 -0.00 -0.00 0.03 -0.16 -0.22 196 197 198 A A A Frequencies -- 3196.4116 3196.4583 3196.6594 Red. masses -- 1.0912 1.0912 1.0911 Frc consts -- 6.5685 6.5687 6.5692 IR Inten -- 79.3593 79.3553 0.0032 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 2 6 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 3 6 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 4 6 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 5 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 6 6 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 7 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 8 6 -0.01 0.00 0.02 0.01 -0.00 -0.01 -0.01 0.00 0.01 9 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 10 6 -0.03 -0.01 -0.00 0.01 0.00 0.00 -0.02 -0.01 -0.00 11 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 12 6 -0.01 -0.01 -0.02 0.00 0.00 0.01 -0.01 -0.01 -0.01 13 1 0.10 0.12 0.21 -0.05 -0.05 -0.10 0.08 0.09 0.16 14 1 0.03 -0.01 -0.05 -0.01 0.00 0.02 0.02 -0.01 -0.03 15 1 0.30 0.08 -0.00 -0.13 -0.03 0.00 0.23 0.06 -0.00 16 1 0.02 0.02 0.04 -0.01 -0.01 -0.02 0.01 0.02 0.03 17 1 0.15 -0.05 -0.22 -0.06 0.02 0.09 0.12 -0.04 -0.16 18 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 19 6 -0.01 -0.01 0.02 -0.01 -0.00 0.01 -0.01 -0.01 0.01 20 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 21 6 -0.01 -0.03 -0.00 -0.00 -0.01 0.00 -0.01 -0.02 -0.00 22 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 23 6 0.00 -0.01 -0.02 0.00 -0.01 -0.01 0.00 -0.01 -0.01 24 1 -0.05 0.16 0.22 -0.03 0.08 0.11 -0.04 0.12 0.17 25 1 0.02 0.02 -0.04 0.01 0.01 -0.02 0.02 0.01 -0.03 26 1 0.08 0.31 0.00 0.04 0.16 0.00 0.06 0.23 0.00 27 1 -0.01 0.03 0.05 -0.01 0.01 0.02 -0.01 0.02 0.03 28 1 0.12 0.10 -0.21 0.07 0.06 -0.12 0.09 0.08 -0.17 29 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 30 6 -0.00 0.00 0.00 0.02 -0.00 -0.02 0.01 -0.00 -0.02 31 6 -0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.00 -0.00 0.00 32 6 -0.00 0.00 -0.00 0.02 -0.02 0.00 0.02 -0.02 0.00 33 6 0.00 -0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.00 34 6 -0.00 0.00 -0.00 0.00 -0.02 0.02 0.00 -0.01 0.02 35 1 0.00 -0.01 0.02 -0.04 0.19 -0.26 -0.03 0.14 -0.20 36 1 -0.00 0.00 -0.00 -0.04 0.01 0.05 -0.03 0.00 0.04 37 1 0.02 -0.02 -0.00 -0.27 0.27 -0.00 -0.20 0.20 -0.00 38 1 0.00 -0.00 0.01 -0.01 0.04 -0.05 -0.00 0.03 -0.04 39 1 0.01 -0.00 -0.01 -0.19 0.04 0.26 -0.14 0.03 0.20 40 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 41 6 -0.01 0.00 -0.02 0.01 -0.00 0.01 0.01 -0.00 0.01 42 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 43 6 -0.03 -0.01 0.00 0.01 0.00 -0.00 0.02 0.01 -0.00 44 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 45 6 -0.01 -0.01 0.02 0.00 0.00 -0.01 0.01 0.01 -0.01 46 1 0.11 0.12 -0.22 -0.05 -0.05 0.10 -0.08 -0.09 0.17 47 1 0.03 -0.01 0.05 -0.01 0.00 -0.02 -0.02 0.01 -0.03 48 1 0.31 0.08 0.00 -0.13 -0.03 -0.00 -0.23 -0.06 -0.00 49 1 0.02 0.02 -0.04 -0.01 -0.01 0.02 -0.01 -0.02 0.03 50 1 0.16 -0.05 0.22 -0.06 0.02 -0.09 -0.12 0.04 -0.17 51 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 52 6 0.00 -0.01 0.02 0.00 -0.01 0.01 -0.00 0.01 -0.01 53 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 54 6 -0.01 -0.03 -0.00 -0.00 -0.01 -0.00 0.01 0.02 0.00 55 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 56 6 -0.01 -0.01 -0.02 -0.01 -0.00 -0.01 0.01 0.01 0.01 57 1 0.11 0.10 0.20 0.07 0.06 0.12 -0.09 -0.08 -0.17 58 1 -0.01 0.03 -0.05 -0.01 0.01 -0.02 0.01 -0.02 0.03 59 1 0.08 0.29 -0.00 0.04 0.16 -0.00 -0.06 -0.23 0.00 60 1 0.02 0.02 0.04 0.01 0.01 0.02 -0.02 -0.01 -0.03 61 1 -0.05 0.15 -0.21 -0.03 0.08 -0.11 0.04 -0.12 0.17 62 6 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 63 6 -0.00 0.00 0.00 0.00 -0.02 -0.02 -0.00 0.01 0.02 64 6 0.00 -0.00 -0.00 0.00 0.00 0.01 -0.00 -0.00 -0.00 65 6 -0.00 0.00 0.00 0.02 -0.02 -0.00 -0.02 0.02 0.00 66 6 -0.00 0.00 0.00 -0.00 -0.00 -0.01 0.00 0.00 0.00 67 6 -0.00 0.00 -0.00 0.02 -0.00 0.02 -0.01 0.00 -0.02 68 1 0.01 -0.00 0.01 -0.20 0.04 -0.27 0.14 -0.03 0.20 69 1 0.00 -0.00 -0.01 -0.01 0.04 0.05 0.00 -0.03 -0.04 70 1 0.02 -0.02 0.00 -0.28 0.28 0.00 0.20 -0.20 -0.00 71 1 0.00 0.00 0.00 -0.04 0.01 -0.05 0.03 -0.00 0.04 72 1 0.00 -0.01 -0.02 -0.04 0.20 0.27 0.03 -0.14 -0.20 199 200 201 A A A Frequencies -- 3202.3561 3202.5801 3202.6153 Red. masses -- 1.0942 1.0942 1.0942 Frc consts -- 6.6116 6.6120 6.6122 IR Inten -- 0.0886 0.0130 0.2471 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 2 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 3 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 4 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 5 6 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 6 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 7 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 8 6 0.01 -0.00 -0.02 0.02 -0.00 -0.02 -0.01 0.00 0.01 9 6 -0.01 -0.01 -0.01 -0.01 -0.01 -0.02 0.00 0.00 0.01 10 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 11 6 0.01 -0.00 -0.01 0.01 -0.00 -0.01 -0.01 0.00 0.01 12 6 -0.01 -0.01 -0.02 -0.01 -0.01 -0.02 0.01 0.01 0.01 13 1 0.10 0.11 0.20 0.12 0.14 0.25 -0.06 -0.07 -0.12 14 1 -0.10 0.03 0.14 -0.12 0.04 0.17 0.06 -0.02 -0.09 15 1 0.00 0.00 -0.00 0.01 0.00 -0.00 0.01 0.00 0.00 16 1 0.07 0.08 0.14 0.09 0.10 0.17 -0.04 -0.04 -0.08 17 1 -0.14 0.05 0.20 -0.17 0.06 0.24 0.09 -0.03 -0.12 18 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 19 6 -0.01 -0.01 0.02 -0.01 -0.01 0.02 -0.01 -0.01 0.01 20 6 -0.00 0.01 0.01 -0.00 0.01 0.01 -0.00 0.01 0.01 21 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 22 6 -0.01 -0.01 0.01 -0.01 -0.01 0.01 -0.01 -0.01 0.01 23 6 -0.00 0.01 0.02 -0.00 0.01 0.02 -0.00 0.01 0.01 24 1 0.04 -0.14 -0.19 0.05 -0.15 -0.21 0.04 -0.12 -0.16 25 1 0.08 0.07 -0.14 0.09 0.08 -0.15 0.06 0.05 -0.11 26 1 0.00 0.01 0.00 0.00 0.01 0.00 -0.00 -0.01 0.00 27 1 0.03 -0.09 -0.13 0.03 -0.10 -0.14 0.03 -0.08 -0.12 28 1 0.11 0.10 -0.19 0.12 0.11 -0.22 0.09 0.08 -0.16 29 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 30 6 0.01 -0.00 -0.02 -0.00 0.00 0.00 0.02 -0.00 -0.02 31 6 -0.00 0.01 -0.01 0.00 -0.00 0.00 -0.00 0.01 -0.02 32 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 33 6 0.01 -0.00 -0.01 -0.00 0.00 0.00 0.01 -0.00 -0.02 34 6 -0.00 0.01 -0.02 0.00 -0.00 0.00 -0.00 0.02 -0.02 35 1 0.03 -0.13 0.18 -0.00 0.02 -0.02 0.04 -0.19 0.26 36 1 -0.09 0.02 0.13 0.02 -0.00 -0.02 -0.13 0.03 0.18 37 1 0.00 0.00 -0.00 0.01 -0.01 0.00 0.00 -0.00 -0.00 38 1 0.02 -0.09 0.13 -0.00 0.01 -0.01 0.03 -0.13 0.18 39 1 -0.13 0.03 0.18 0.02 -0.00 -0.03 -0.19 0.04 0.26 40 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 41 6 0.01 -0.00 0.02 -0.02 0.00 -0.02 0.01 -0.00 0.01 42 6 -0.01 -0.01 0.01 0.01 0.01 -0.02 -0.00 -0.00 0.01 43 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 44 6 0.01 -0.00 0.01 -0.01 0.00 -0.01 0.01 -0.00 0.01 45 6 -0.01 -0.01 0.02 0.01 0.01 -0.02 -0.01 -0.01 0.01 46 1 0.10 0.11 -0.19 -0.12 -0.14 0.25 0.06 0.07 -0.12 47 1 -0.09 0.03 -0.13 0.12 -0.04 0.17 -0.06 0.02 -0.09 48 1 0.00 0.00 0.00 -0.01 -0.00 -0.00 -0.01 -0.00 0.00 49 1 0.07 0.08 -0.14 -0.09 -0.10 0.17 0.04 0.04 -0.08 50 1 -0.14 0.05 -0.19 0.17 -0.06 0.24 -0.09 0.03 -0.12 51 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 52 6 -0.00 0.01 -0.02 0.00 -0.01 0.02 0.00 -0.01 0.01 53 6 -0.01 -0.01 -0.01 0.01 0.01 0.01 0.01 0.01 0.01 54 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 55 6 -0.00 0.01 -0.01 0.00 -0.01 0.01 0.00 -0.01 0.01 56 6 -0.01 -0.01 -0.02 0.01 0.01 0.02 0.01 0.01 0.01 57 1 0.11 0.10 0.19 -0.13 -0.11 -0.22 -0.09 -0.08 -0.16 58 1 0.03 -0.09 0.13 -0.03 0.10 -0.15 -0.03 0.08 -0.11 59 1 0.00 0.01 -0.00 -0.00 -0.01 0.00 0.00 0.01 0.00 60 1 0.08 0.07 0.14 -0.09 -0.08 -0.16 -0.06 -0.05 -0.11 61 1 0.04 -0.14 0.19 -0.05 0.15 -0.22 -0.04 0.11 -0.16 62 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 63 6 -0.00 0.01 0.02 -0.00 0.00 0.00 0.00 -0.02 -0.02 64 6 0.01 -0.00 0.01 0.00 -0.00 0.00 -0.01 0.00 -0.02 65 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 66 6 -0.00 0.01 0.01 -0.00 0.00 0.00 0.00 -0.01 -0.02 67 6 0.01 -0.00 0.02 0.00 -0.00 0.00 -0.02 0.00 -0.02 68 1 -0.13 0.03 -0.18 -0.02 0.00 -0.02 0.19 -0.04 0.26 69 1 0.02 -0.09 -0.13 0.00 -0.01 -0.01 -0.03 0.13 0.18 70 1 0.00 0.00 0.00 -0.01 0.01 0.00 -0.00 0.00 -0.00 71 1 -0.09 0.02 -0.13 -0.01 0.00 -0.02 0.13 -0.03 0.18 72 1 0.03 -0.13 -0.18 0.00 -0.01 -0.02 -0.04 0.19 0.26 202 203 204 A A A Frequencies -- 3203.0341 3203.0848 3203.3689 Red. masses -- 1.0940 1.0940 1.0939 Frc consts -- 6.6130 6.6132 6.6140 IR Inten -- 15.6966 17.0719 133.1628 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 2 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 3 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 4 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 5 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 6 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 7 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 8 6 -0.02 0.00 0.02 0.01 -0.00 -0.01 0.01 -0.00 -0.02 9 6 0.01 0.01 0.01 -0.00 -0.00 -0.01 -0.01 -0.01 -0.01 10 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 11 6 -0.01 0.00 0.01 0.00 -0.00 -0.01 0.01 -0.00 -0.01 12 6 0.01 0.01 0.02 -0.01 -0.01 -0.01 -0.01 -0.01 -0.02 13 1 -0.12 -0.13 -0.24 0.06 0.06 0.11 0.09 0.10 0.18 14 1 0.11 -0.04 -0.16 -0.05 0.02 0.07 -0.08 0.03 0.12 15 1 0.00 0.00 0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 16 1 -0.08 -0.09 -0.16 0.04 0.04 0.08 0.06 0.07 0.12 17 1 0.17 -0.06 -0.24 -0.08 0.03 0.11 -0.13 0.04 0.18 18 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 19 6 -0.01 -0.01 0.02 -0.01 -0.01 0.01 0.01 0.01 -0.02 20 6 -0.00 0.01 0.01 -0.00 0.01 0.01 0.00 -0.01 -0.01 21 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 22 6 -0.01 -0.01 0.01 -0.01 -0.00 0.01 0.01 0.01 -0.01 23 6 -0.00 0.01 0.02 -0.00 0.01 0.01 0.00 -0.01 -0.02 24 1 0.05 -0.16 -0.23 0.03 -0.10 -0.14 -0.04 0.13 0.19 25 1 0.09 0.08 -0.15 0.06 0.05 -0.10 -0.07 -0.06 0.13 26 1 -0.00 -0.00 0.00 0.00 0.01 0.00 -0.00 -0.00 -0.00 27 1 0.03 -0.11 -0.15 0.02 -0.06 -0.09 -0.03 0.09 0.12 28 1 0.13 0.11 -0.23 0.08 0.07 -0.14 -0.11 -0.09 0.19 29 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 30 6 0.00 -0.00 -0.00 -0.02 0.00 0.02 0.01 -0.00 -0.02 31 6 -0.00 0.00 -0.00 0.00 -0.01 0.02 -0.00 0.01 -0.01 32 6 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 33 6 0.00 -0.00 -0.00 -0.01 0.00 0.02 0.01 -0.00 -0.01 34 6 -0.00 0.00 -0.00 0.00 -0.02 0.02 -0.00 0.01 -0.02 35 1 0.00 -0.01 0.02 -0.04 0.20 -0.27 0.03 -0.15 0.20 36 1 -0.01 0.00 0.01 0.14 -0.03 -0.19 -0.10 0.02 0.14 37 1 0.01 -0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 38 1 0.00 -0.01 0.02 -0.03 0.13 -0.19 0.02 -0.10 0.14 39 1 -0.01 0.00 0.02 0.20 -0.04 -0.27 -0.15 0.03 0.20 40 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 41 6 -0.02 0.00 -0.02 0.01 -0.00 0.01 -0.01 0.00 -0.02 42 6 0.01 0.01 -0.01 -0.00 -0.00 0.01 0.01 0.01 -0.01 43 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 44 6 -0.01 0.00 -0.01 0.00 -0.00 0.01 -0.01 0.00 -0.01 45 6 0.01 0.01 -0.02 -0.01 -0.01 0.01 0.01 0.01 -0.02 46 1 -0.12 -0.14 0.24 0.06 0.06 -0.11 -0.09 -0.10 0.19 47 1 0.11 -0.04 0.16 -0.05 0.02 -0.07 0.09 -0.03 0.12 48 1 -0.00 0.00 -0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 49 1 -0.08 -0.09 0.16 0.04 0.04 -0.08 -0.06 -0.07 0.13 50 1 0.17 -0.06 0.24 -0.08 0.03 -0.11 0.13 -0.05 0.19 51 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 52 6 -0.00 0.01 -0.02 -0.00 0.01 -0.01 -0.00 0.01 -0.02 53 6 -0.01 -0.01 -0.01 -0.01 -0.00 -0.01 -0.01 -0.01 -0.01 54 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 55 6 -0.00 0.01 -0.01 -0.00 0.01 -0.01 -0.00 0.01 -0.01 56 6 -0.01 -0.01 -0.02 -0.01 -0.01 -0.01 -0.01 -0.01 -0.02 57 1 0.13 0.11 0.22 0.08 0.07 0.14 0.11 0.09 0.19 58 1 0.03 -0.11 0.15 0.02 -0.06 0.09 0.03 -0.09 0.12 59 1 -0.00 0.00 -0.00 0.00 0.01 -0.00 0.00 0.01 -0.00 60 1 0.08 0.07 0.15 0.06 0.05 0.10 0.07 0.06 0.13 61 1 0.05 -0.16 0.22 0.03 -0.10 0.14 0.04 -0.13 0.19 62 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 6 -0.00 0.00 0.00 0.00 -0.02 -0.02 0.00 -0.01 -0.02 64 6 0.00 -0.00 0.00 -0.01 0.00 -0.02 -0.01 0.00 -0.01 65 6 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 -0.00 0.00 0.00 0.00 -0.01 -0.02 0.00 -0.01 -0.01 67 6 0.00 -0.00 0.00 -0.02 0.00 -0.02 -0.01 0.00 -0.02 68 1 -0.02 0.00 -0.02 0.20 -0.04 0.28 0.15 -0.03 0.20 69 1 0.00 -0.01 -0.02 -0.03 0.14 0.19 -0.02 0.10 0.13 70 1 0.01 -0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 71 1 -0.01 0.00 -0.01 0.14 -0.03 0.19 0.10 -0.02 0.14 72 1 0.00 -0.02 -0.02 -0.04 0.20 0.28 -0.03 0.15 0.20 205 206 207 A A A Frequencies -- 3209.4662 3209.4933 3209.5053 Red. masses -- 1.0978 1.0978 1.0978 Frc consts -- 6.6625 6.6626 6.6626 IR Inten -- 50.1955 37.9619 0.2104 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 2 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 3 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 4 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 5 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 6 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 7 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 8 6 0.01 -0.00 -0.02 -0.01 0.00 0.01 -0.01 0.00 0.01 9 6 -0.01 -0.01 -0.02 0.01 0.01 0.01 0.01 0.01 0.02 10 6 -0.03 -0.01 -0.00 0.02 0.00 -0.00 0.02 0.01 -0.00 11 6 -0.01 0.00 0.02 0.01 -0.00 -0.01 0.01 -0.00 -0.02 12 6 0.01 0.01 0.02 -0.01 -0.01 -0.01 -0.01 -0.01 -0.01 13 1 -0.10 -0.11 -0.19 0.06 0.07 0.13 0.08 0.09 0.15 14 1 0.15 -0.05 -0.22 -0.10 0.04 0.15 -0.12 0.04 0.18 15 1 0.29 0.08 -0.00 -0.20 -0.05 0.00 -0.24 -0.06 0.00 16 1 0.11 0.12 0.22 -0.07 -0.08 -0.15 -0.09 -0.10 -0.18 17 1 -0.13 0.04 0.18 0.10 -0.03 -0.13 0.11 -0.04 -0.15 18 6 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 19 6 0.01 0.01 -0.01 0.01 0.01 -0.01 0.01 0.01 -0.01 20 6 0.00 -0.01 -0.01 0.00 -0.01 -0.02 0.00 -0.01 -0.02 21 6 -0.01 -0.02 0.00 -0.01 -0.02 -0.00 -0.01 -0.02 -0.00 22 6 -0.01 -0.01 0.01 -0.01 -0.01 0.02 -0.01 -0.01 0.02 23 6 -0.00 0.01 0.01 -0.00 0.01 0.02 -0.00 0.01 0.01 24 1 0.03 -0.09 -0.12 0.04 -0.12 -0.17 0.04 -0.11 -0.15 25 1 0.08 0.07 -0.15 0.11 0.10 -0.20 0.10 0.08 -0.17 26 1 0.06 0.20 0.00 0.07 0.26 0.00 0.06 0.23 0.00 27 1 -0.04 0.11 0.15 -0.05 0.14 0.20 -0.04 0.12 0.17 28 1 -0.08 -0.07 0.13 -0.10 -0.08 0.17 -0.08 -0.07 0.15 29 6 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 30 6 0.00 -0.00 -0.00 -0.01 0.00 0.01 0.00 -0.00 -0.00 31 6 -0.00 0.00 -0.00 0.00 -0.01 0.01 0.00 -0.00 -0.00 32 6 -0.00 0.00 0.00 0.01 -0.01 0.00 0.00 -0.00 0.00 33 6 -0.00 0.00 0.00 0.01 -0.00 -0.01 0.00 -0.00 -0.00 34 6 0.00 -0.00 0.00 -0.00 0.01 -0.01 -0.00 0.00 -0.00 35 1 -0.00 0.00 -0.01 0.01 -0.07 0.09 0.00 -0.01 0.01 36 1 0.01 -0.00 -0.01 -0.08 0.02 0.11 -0.00 0.00 0.00 37 1 0.01 -0.01 -0.00 -0.11 0.11 -0.00 -0.00 0.00 -0.00 38 1 0.00 -0.01 0.01 -0.02 0.08 -0.11 0.00 -0.00 0.00 39 1 -0.01 0.00 0.02 0.06 -0.01 -0.09 -0.00 0.00 0.00 40 6 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 41 6 0.01 -0.00 0.01 -0.01 0.00 -0.01 0.01 -0.00 0.02 42 6 -0.01 -0.01 0.02 0.01 0.01 -0.01 -0.01 -0.01 0.02 43 6 -0.02 -0.01 0.00 0.02 0.00 0.00 -0.03 -0.01 -0.00 44 6 -0.01 0.00 -0.02 0.01 -0.00 0.01 -0.01 0.00 -0.02 45 6 0.01 0.01 -0.02 -0.01 -0.01 0.01 0.01 0.01 -0.02 46 1 -0.09 -0.10 0.17 0.05 0.06 -0.11 -0.09 -0.10 0.18 47 1 0.14 -0.05 0.20 -0.09 0.03 -0.13 0.14 -0.05 0.21 48 1 0.26 0.07 0.00 -0.17 -0.05 -0.00 0.28 0.07 0.00 49 1 0.09 0.11 -0.19 -0.06 -0.07 0.13 0.10 0.11 -0.21 50 1 -0.12 0.04 -0.16 0.08 -0.03 0.12 -0.13 0.04 -0.18 51 6 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 52 6 -0.00 0.01 -0.01 -0.00 0.01 -0.01 0.00 -0.01 0.01 53 6 -0.01 -0.01 -0.02 -0.01 -0.01 -0.02 0.01 0.01 0.02 54 6 -0.01 -0.02 -0.00 -0.01 -0.02 0.00 0.01 0.02 -0.00 55 6 0.00 -0.01 0.02 0.00 -0.01 0.02 -0.00 0.01 -0.02 56 6 0.01 0.01 0.01 0.01 0.01 0.01 -0.01 -0.01 -0.01 57 1 -0.08 -0.07 -0.14 -0.09 -0.08 -0.16 0.09 0.07 0.15 58 1 -0.04 0.12 -0.17 -0.04 0.13 -0.19 0.04 -0.12 0.17 59 1 0.06 0.22 -0.00 0.07 0.25 -0.00 -0.06 -0.23 0.00 60 1 0.09 0.08 0.16 0.10 0.09 0.19 -0.10 -0.08 -0.17 61 1 0.03 -0.10 0.13 0.04 -0.12 0.16 -0.04 0.11 -0.15 62 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 63 6 0.00 -0.00 -0.00 -0.00 0.01 0.01 0.00 -0.00 -0.00 64 6 -0.00 0.00 -0.00 0.01 -0.00 0.01 -0.00 0.00 -0.00 65 6 -0.00 0.00 -0.00 0.01 -0.01 -0.00 -0.00 0.00 0.00 66 6 -0.00 0.00 0.00 0.00 -0.01 -0.01 -0.00 0.00 0.00 67 6 0.00 -0.00 0.00 -0.01 0.00 -0.01 0.00 -0.00 0.00 68 1 -0.01 0.00 -0.01 0.06 -0.01 0.08 -0.01 0.00 -0.01 69 1 0.00 -0.01 -0.01 -0.01 0.07 0.10 0.00 -0.01 -0.01 70 1 0.01 -0.01 0.00 -0.10 0.10 0.00 0.02 -0.02 -0.00 71 1 0.00 -0.00 0.01 -0.07 0.02 -0.10 0.01 -0.00 0.02 72 1 -0.00 0.00 0.00 0.01 -0.06 -0.08 -0.00 0.02 0.02 208 209 210 A A A Frequencies -- 3209.5485 3209.5685 3209.7653 Red. masses -- 1.0978 1.0978 1.0979 Frc consts -- 6.6627 6.6628 6.6642 IR Inten -- 0.0520 13.3933 0.0005 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 2 6 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 3 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 4 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 5 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 6 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 7 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 8 6 0.01 -0.00 -0.01 -0.00 0.00 0.01 0.01 -0.00 -0.01 9 6 -0.00 -0.01 -0.01 0.00 0.00 0.01 -0.01 -0.01 -0.01 10 6 -0.01 -0.00 -0.00 0.01 0.00 0.00 -0.02 -0.00 0.00 11 6 -0.01 0.00 0.01 0.00 -0.00 -0.01 -0.01 0.00 0.01 12 6 0.01 0.01 0.01 -0.00 -0.00 -0.01 0.01 0.01 0.01 13 1 -0.05 -0.06 -0.10 0.03 0.04 0.06 -0.05 -0.06 -0.11 14 1 0.08 -0.03 -0.12 -0.05 0.02 0.07 0.09 -0.03 -0.13 15 1 0.15 0.04 -0.00 -0.09 -0.02 0.00 0.18 0.05 -0.00 16 1 0.05 0.06 0.11 -0.03 -0.04 -0.06 0.06 0.07 0.13 17 1 -0.07 0.02 0.09 0.04 -0.01 -0.06 -0.08 0.03 0.11 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 19 6 0.01 0.01 -0.01 0.00 0.00 -0.01 0.01 0.01 -0.01 20 6 0.00 -0.01 -0.01 0.00 -0.00 -0.01 0.00 -0.01 -0.01 21 6 -0.00 -0.02 0.00 -0.00 -0.01 0.00 -0.00 -0.02 -0.00 22 6 -0.01 -0.01 0.01 -0.00 -0.00 0.01 -0.01 -0.01 0.01 23 6 -0.00 0.01 0.01 -0.00 0.00 0.01 -0.00 0.01 0.01 24 1 0.03 -0.08 -0.11 0.02 -0.05 -0.07 0.03 -0.08 -0.11 25 1 0.07 0.07 -0.14 0.04 0.04 -0.08 0.07 0.07 -0.14 26 1 0.05 0.18 0.00 0.03 0.10 0.00 0.05 0.18 0.00 27 1 -0.03 0.10 0.14 -0.02 0.06 0.08 -0.03 0.09 0.14 28 1 -0.07 -0.06 0.13 -0.04 -0.04 0.07 -0.06 -0.06 0.11 29 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 30 6 0.01 -0.00 -0.01 0.01 -0.00 -0.02 -0.01 0.00 0.01 31 6 -0.00 0.01 -0.02 -0.00 0.02 -0.02 0.00 -0.01 0.02 32 6 -0.02 0.02 -0.00 -0.02 0.02 -0.00 0.02 -0.02 0.00 33 6 -0.01 0.00 0.02 -0.02 0.00 0.02 0.01 -0.00 -0.02 34 6 0.00 -0.01 0.01 0.00 -0.01 0.02 -0.00 0.01 -0.01 35 1 -0.02 0.11 -0.15 -0.03 0.16 -0.21 0.02 -0.11 0.15 36 1 0.13 -0.03 -0.18 0.17 -0.04 -0.24 -0.13 0.03 0.18 37 1 0.17 -0.17 0.00 0.24 -0.24 0.00 -0.18 0.18 -0.00 38 1 0.03 -0.13 0.18 0.03 -0.18 0.24 -0.03 0.13 -0.18 39 1 -0.11 0.02 0.15 -0.16 0.03 0.21 0.11 -0.02 -0.15 40 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 41 6 -0.01 0.00 -0.01 -0.00 0.00 -0.01 -0.01 0.00 -0.01 42 6 0.00 0.01 -0.01 0.00 0.00 -0.01 0.01 0.01 -0.01 43 6 0.01 0.00 -0.00 0.01 0.00 -0.00 0.02 0.00 0.00 44 6 0.01 -0.00 0.01 0.00 -0.00 0.01 0.01 -0.00 0.01 45 6 -0.01 -0.01 0.01 -0.00 -0.00 0.01 -0.01 -0.01 0.01 46 1 0.05 0.06 -0.11 0.04 0.04 -0.07 0.06 0.06 -0.11 47 1 -0.08 0.03 -0.12 -0.05 0.02 -0.08 -0.09 0.03 -0.13 48 1 -0.16 -0.04 -0.00 -0.10 -0.03 -0.00 -0.18 -0.05 -0.00 49 1 -0.06 -0.06 0.12 -0.04 -0.04 0.07 -0.06 -0.07 0.13 50 1 0.07 -0.02 0.09 0.05 -0.02 0.06 0.08 -0.03 0.11 51 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 52 6 0.00 -0.01 0.01 -0.00 0.00 -0.01 0.00 -0.01 0.01 53 6 0.01 0.01 0.01 -0.00 -0.00 -0.01 0.01 0.01 0.01 54 6 0.00 0.02 0.00 -0.00 -0.01 -0.00 0.00 0.02 -0.00 55 6 -0.00 0.01 -0.01 0.00 -0.00 0.01 -0.00 0.01 -0.01 56 6 -0.01 -0.01 -0.01 0.00 0.00 0.01 -0.01 -0.01 -0.01 57 1 0.07 0.06 0.13 -0.04 -0.03 -0.07 0.06 0.06 0.11 58 1 0.03 -0.10 0.14 -0.02 0.05 -0.07 0.03 -0.09 0.14 59 1 -0.05 -0.19 0.00 0.03 0.10 -0.00 -0.05 -0.18 0.00 60 1 -0.08 -0.07 -0.14 0.04 0.03 0.07 -0.07 -0.07 -0.14 61 1 -0.03 0.08 -0.11 0.01 -0.04 0.06 -0.03 0.08 -0.11 62 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 63 6 -0.00 0.01 0.01 0.00 -0.01 -0.02 0.00 -0.01 -0.01 64 6 0.01 -0.00 0.02 -0.01 0.00 -0.02 -0.01 0.00 -0.02 65 6 0.02 -0.02 -0.00 -0.02 0.02 0.00 -0.02 0.02 0.00 66 6 0.00 -0.01 -0.02 -0.00 0.02 0.02 -0.00 0.01 0.02 67 6 -0.01 0.00 -0.02 0.01 -0.00 0.02 0.01 -0.00 0.01 68 1 0.13 -0.03 0.17 -0.15 0.03 -0.20 -0.11 0.02 -0.15 69 1 -0.03 0.14 0.20 0.03 -0.17 -0.23 0.03 -0.13 -0.18 70 1 -0.19 0.19 0.00 0.23 -0.23 -0.00 0.18 -0.18 -0.00 71 1 -0.14 0.03 -0.19 0.17 -0.03 0.23 0.13 -0.03 0.18 72 1 0.02 -0.13 -0.17 -0.03 0.15 0.20 -0.02 0.11 0.15 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 6 and mass 12.00000 Atom 23 has atomic number 6 and mass 12.00000 Atom 24 has atomic number 1 and mass 1.00783 Atom 25 has atomic number 1 and mass 1.00783 Atom 26 has atomic number 1 and mass 1.00783 Atom 27 has atomic number 1 and mass 1.00783 Atom 28 has atomic number 1 and mass 1.00783 Atom 29 has atomic number 6 and mass 12.00000 Atom 30 has atomic number 6 and mass 12.00000 Atom 31 has atomic number 6 and mass 12.00000 Atom 32 has atomic number 6 and mass 12.00000 Atom 33 has atomic number 6 and mass 12.00000 Atom 34 has atomic number 6 and mass 12.00000 Atom 35 has atomic number 1 and mass 1.00783 Atom 36 has atomic number 1 and mass 1.00783 Atom 37 has atomic number 1 and mass 1.00783 Atom 38 has atomic number 1 and mass 1.00783 Atom 39 has atomic number 1 and mass 1.00783 Atom 40 has atomic number 6 and mass 12.00000 Atom 41 has atomic number 6 and mass 12.00000 Atom 42 has atomic number 6 and mass 12.00000 Atom 43 has atomic number 6 and mass 12.00000 Atom 44 has atomic number 6 and mass 12.00000 Atom 45 has atomic number 6 and mass 12.00000 Atom 46 has atomic number 1 and mass 1.00783 Atom 47 has atomic number 1 and mass 1.00783 Atom 48 has atomic number 1 and mass 1.00783 Atom 49 has atomic number 1 and mass 1.00783 Atom 50 has atomic number 1 and mass 1.00783 Atom 51 has atomic number 6 and mass 12.00000 Atom 52 has atomic number 6 and mass 12.00000 Atom 53 has atomic number 6 and mass 12.00000 Atom 54 has atomic number 6 and mass 12.00000 Atom 55 has atomic number 6 and mass 12.00000 Atom 56 has atomic number 6 and mass 12.00000 Atom 57 has atomic number 1 and mass 1.00783 Atom 58 has atomic number 1 and mass 1.00783 Atom 59 has atomic number 1 and mass 1.00783 Atom 60 has atomic number 1 and mass 1.00783 Atom 61 has atomic number 1 and mass 1.00783 Atom 62 has atomic number 6 and mass 12.00000 Atom 63 has atomic number 6 and mass 12.00000 Atom 64 has atomic number 6 and mass 12.00000 Atom 65 has atomic number 6 and mass 12.00000 Atom 66 has atomic number 6 and mass 12.00000 Atom 67 has atomic number 6 and mass 12.00000 Atom 68 has atomic number 1 and mass 1.00783 Atom 69 has atomic number 1 and mass 1.00783 Atom 70 has atomic number 1 and mass 1.00783 Atom 71 has atomic number 1 and mass 1.00783 Atom 72 has atomic number 1 and mass 1.00783 Molecular mass: 534.23475 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 18586.039620 18587.774359 33922.609056 X 0.999719 0.023692 -0.000000 Y -0.023692 0.999719 0.000000 Z 0.000000 -0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.00466 0.00466 0.00255 Rotational constants (GHZ): 0.09710 0.09709 0.05320 Zero-point vibrational energy 1534309.3 (Joules/Mol) 366.70872 (Kcal/Mol) Warning -- explicit consideration of 47 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 30.71 30.90 39.00 72.22 72.32 (Kelvin) 72.48 75.69 75.86 79.70 80.99 87.88 88.09 98.20 98.46 105.48 178.45 178.86 185.40 289.01 289.05 311.64 311.80 322.76 329.86 348.87 348.92 373.31 386.15 386.17 405.17 546.92 595.32 596.65 596.77 600.47 600.66 602.47 631.46 631.63 670.80 762.26 762.41 770.08 775.17 775.32 817.21 817.34 904.84 904.85 908.91 909.50 909.54 915.17 916.73 916.76 974.65 974.72 976.75 1014.84 1014.89 1026.01 1026.04 1029.62 1030.27 1030.29 1030.72 1072.02 1072.12 1105.37 1123.14 1123.29 1148.34 1148.37 1166.33 1199.66 1228.18 1230.73 1230.82 1235.78 1235.80 1238.25 1264.22 1264.26 1329.84 1329.90 1334.70 1334.93 1336.16 1342.01 1382.86 1384.27 1384.29 1387.31 1387.36 1389.01 1424.37 1424.66 1424.78 1425.86 1425.97 1426.41 1464.13 1465.12 1465.14 1465.80 1465.82 1466.98 1476.11 1482.46 1521.60 1521.65 1524.91 1524.96 1540.72 1543.43 1595.71 1595.72 1596.64 1597.30 1597.39 1598.11 1681.37 1681.48 1715.49 1715.59 1715.60 1715.60 1715.68 1715.71 1746.23 1746.70 1746.91 1748.39 1748.47 1750.05 1787.85 1787.86 1804.69 1910.40 1910.45 1910.49 1915.08 1915.21 1920.15 1936.79 1961.04 1961.90 1962.10 1962.16 1962.95 1963.03 1964.00 2057.23 2057.70 2140.02 2140.13 2140.96 2144.22 2145.99 2146.12 2217.75 2217.81 2223.70 2225.81 2225.83 2226.55 2263.61 2263.77 2352.25 2353.73 2353.73 2354.44 2355.96 2355.96 2390.26 2390.34 2390.80 2390.81 2390.90 2393.03 4572.45 4572.46 4572.51 4572.53 4572.62 4572.69 4583.57 4583.76 4583.82 4584.17 4584.25 4584.44 4598.67 4598.71 4598.75 4598.92 4598.99 4599.28 4607.48 4607.80 4607.85 4608.45 4608.52 4608.93 4617.71 4617.75 4617.76 4617.82 4617.85 4618.14 Zero-point correction= 0.584388 (Hartree/Particle) Thermal correction to Energy= 0.617571 Thermal correction to Enthalpy= 0.618515 Thermal correction to Gibbs Free Energy= 0.516778 Sum of electronic and zero-point Energies= -1617.966044 Sum of electronic and thermal Energies= -1617.932860 Sum of electronic and thermal Enthalpies= -1617.931916 Sum of electronic and thermal Free Energies= -1618.033653 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 387.532 133.174 214.124 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 44.713 Rotational 0.889 2.981 37.703 Vibrational 385.754 127.213 131.708 Vibration 1 0.593 1.985 6.505 Vibration 2 0.593 1.985 6.493 Vibration 3 0.593 1.984 6.031 Vibration 4 0.595 1.978 4.810 Vibration 5 0.595 1.977 4.807 Vibration 6 0.595 1.977 4.803 Vibration 7 0.596 1.977 4.717 Vibration 8 0.596 1.977 4.713 Vibration 9 0.596 1.975 4.615 Vibration 10 0.596 1.975 4.583 Vibration 11 0.597 1.973 4.422 Vibration 12 0.597 1.973 4.417 Vibration 13 0.598 1.969 4.203 Vibration 14 0.598 1.969 4.198 Vibration 15 0.599 1.967 4.062 Vibration 16 0.610 1.929 3.037 Vibration 17 0.610 1.929 3.032 Vibration 18 0.611 1.924 2.963 Vibration 19 0.638 1.839 2.125 Vibration 20 0.638 1.839 2.125 Vibration 21 0.645 1.816 1.987 Vibration 22 0.646 1.816 1.986 Vibration 23 0.649 1.804 1.924 Vibration 24 0.652 1.796 1.885 Vibration 25 0.659 1.775 1.785 Vibration 26 0.659 1.775 1.784 Vibration 27 0.668 1.747 1.665 Vibration 28 0.673 1.731 1.607 Vibration 29 0.673 1.731 1.606 Vibration 30 0.681 1.708 1.524 Vibration 31 0.750 1.513 1.039 Vibration 32 0.777 1.440 0.913 Vibration 33 0.778 1.438 0.910 Vibration 34 0.778 1.438 0.910 Vibration 35 0.780 1.433 0.901 Vibration 36 0.781 1.432 0.901 Vibration 37 0.782 1.430 0.896 Vibration 38 0.799 1.385 0.830 Vibration 39 0.799 1.385 0.830 Vibration 40 0.824 1.325 0.748 Vibration 41 0.885 1.184 0.588 Vibration 42 0.885 1.184 0.587 Vibration 43 0.890 1.172 0.576 Vibration 44 0.894 1.164 0.568 Vibration 45 0.894 1.164 0.568 Vibration 46 0.924 1.101 0.508 Vibration 47 0.924 1.100 0.508 Q Log10(Q) Ln(Q) Total Bot 0.198989-237 -237.701170 -547.327171 Total V=0 0.125372D+32 31.098202 71.606257 Vib (Bot) 0.105799-253 -253.975520 -584.800245 Vib (Bot) 1 0.970526D+01 0.987007 2.272668 Vib (Bot) 2 0.964584D+01 0.984340 2.266527 Vib (Bot) 3 0.764006D+01 0.883097 2.033405 Vib (Bot) 4 0.411854D+01 0.614743 1.415498 Vib (Bot) 5 0.411236D+01 0.614092 1.413998 Vib (Bot) 6 0.410349D+01 0.613154 1.411839 Vib (Bot) 7 0.392831D+01 0.594206 1.368209 Vib (Bot) 8 0.391993D+01 0.593278 1.366073 Vib (Bot) 9 0.372959D+01 0.571661 1.316297 Vib (Bot) 10 0.366997D+01 0.564663 1.300184 Vib (Bot) 11 0.338055D+01 0.528987 1.218038 Vib (Bot) 12 0.337250D+01 0.527952 1.215655 Vib (Bot) 13 0.302246D+01 0.480360 1.106070 Vib (Bot) 14 0.301437D+01 0.479197 1.103392 Vib (Bot) 15 0.281192D+01 0.449004 1.033869 Vib (Bot) 16 0.164614D+01 0.216467 0.498434 Vib (Bot) 17 0.164219D+01 0.215423 0.496030 Vib (Bot) 18 0.158254D+01 0.199354 0.459029 Vib (Bot) 19 0.992300D+00 -0.003357 -0.007730 Vib (Bot) 20 0.992160D+00 -0.003418 -0.007871 Vib (Bot) 21 0.914495D+00 -0.038818 -0.089383 Vib (Bot) 22 0.913989D+00 -0.039059 -0.089937 Vib (Bot) 23 0.880129D+00 -0.055454 -0.127687 Vib (Bot) 24 0.859368D+00 -0.065821 -0.151558 Vib (Bot) 25 0.807742D+00 -0.092727 -0.213513 Vib (Bot) 26 0.807607D+00 -0.092800 -0.213680 Vib (Bot) 27 0.748776D+00 -0.125648 -0.289315 Vib (Bot) 28 0.720682D+00 -0.142256 -0.327558 Vib (Bot) 29 0.720639D+00 -0.142282 -0.327616 Vib (Bot) 30 0.682146D+00 -0.166123 -0.382512 Vib (Bot) 31 0.475602D+00 -0.322756 -0.743174 Vib (Bot) 32 0.426381D+00 -0.370202 -0.852421 Vib (Bot) 33 0.425128D+00 -0.371481 -0.855366 Vib (Bot) 34 0.425020D+00 -0.371590 -0.855618 Vib (Bot) 35 0.421578D+00 -0.375123 -0.863752 Vib (Bot) 36 0.421403D+00 -0.375302 -0.864165 Vib (Bot) 37 0.419738D+00 -0.377021 -0.868124 Vib (Bot) 38 0.394236D+00 -0.404244 -0.930806 Vib (Bot) 39 0.394091D+00 -0.404404 -0.931174 Vib (Bot) 40 0.362927D+00 -0.440181 -1.013554 Vib (Bot) 41 0.301926D+00 -0.520099 -1.197573 Vib (Bot) 42 0.301836D+00 -0.520229 -1.197872 Vib (Bot) 43 0.297342D+00 -0.526743 -1.212871 Vib (Bot) 44 0.294407D+00 -0.531052 -1.222793 Vib (Bot) 45 0.294325D+00 -0.531173 -1.223071 Vib (Bot) 46 0.271505D+00 -0.566222 -1.303775 Vib (Bot) 47 0.271436D+00 -0.566333 -1.304031 Vib (V=0) 0.666581D+15 14.823853 34.133182 Vib (V=0) 1 0.102181D+02 1.009371 2.324163 Vib (V=0) 2 0.101588D+02 1.006842 2.318340 Vib (V=0) 3 0.815640D+01 0.911499 2.098803 Vib (V=0) 4 0.464877D+01 0.667339 1.536604 Vib (V=0) 5 0.464265D+01 0.666766 1.535285 Vib (V=0) 6 0.463384D+01 0.665941 1.533387 Vib (V=0) 7 0.446000D+01 0.649335 1.495149 Vib (V=0) 8 0.445169D+01 0.648525 1.493283 Vib (V=0) 9 0.426295D+01 0.629711 1.449962 Vib (V=0) 10 0.420388D+01 0.623650 1.436007 Vib (V=0) 11 0.391733D+01 0.592990 1.365409 Vib (V=0) 12 0.390937D+01 0.592106 1.363375 Vib (V=0) 13 0.356354D+01 0.551881 1.270753 Vib (V=0) 14 0.355556D+01 0.550908 1.268512 Vib (V=0) 15 0.335603D+01 0.525826 1.210759 Vib (V=0) 16 0.222040D+01 0.346432 0.797688 Vib (V=0) 17 0.221662D+01 0.345691 0.795983 Vib (V=0) 18 0.215965D+01 0.334383 0.769944 Vib (V=0) 19 0.161115D+01 0.207137 0.476949 Vib (V=0) 20 0.161103D+01 0.207103 0.476872 Vib (V=0) 21 0.154226D+01 0.188157 0.433248 Vib (V=0) 22 0.154181D+01 0.188032 0.432959 Vib (V=0) 23 0.151224D+01 0.179620 0.413591 Vib (V=0) 24 0.149424D+01 0.174420 0.401618 Vib (V=0) 25 0.144997D+01 0.161360 0.371544 Vib (V=0) 26 0.144986D+01 0.161325 0.371465 Vib (V=0) 27 0.140037D+01 0.146243 0.336736 Vib (V=0) 28 0.137714D+01 0.138979 0.320012 Vib (V=0) 29 0.137711D+01 0.138968 0.319987 Vib (V=0) 30 0.134577D+01 0.128970 0.296965 Vib (V=0) 31 0.119007D+01 0.075573 0.174013 Vib (V=0) 32 0.115712D+01 0.063377 0.145930 Vib (V=0) 33 0.115630D+01 0.063072 0.145228 Vib (V=0) 34 0.115623D+01 0.063046 0.145168 Vib (V=0) 35 0.115401D+01 0.062209 0.143242 Vib (V=0) 36 0.115390D+01 0.062167 0.143145 Vib (V=0) 37 0.115282D+01 0.061763 0.142215 Vib (V=0) 38 0.113673D+01 0.055656 0.128154 Vib (V=0) 39 0.113664D+01 0.055622 0.128075 Vib (V=0) 40 0.111783D+01 0.048376 0.111391 Vib (V=0) 41 0.108409D+01 0.035065 0.080740 Vib (V=0) 42 0.108404D+01 0.035046 0.080697 Vib (V=0) 43 0.108173D+01 0.034120 0.078564 Vib (V=0) 44 0.108024D+01 0.033519 0.077181 Vib (V=0) 45 0.108020D+01 0.033503 0.077142 Vib (V=0) 46 0.106896D+01 0.028961 0.066686 Vib (V=0) 47 0.106893D+01 0.028948 0.066655 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.485347D+09 8.686052 20.000374 Rotational 0.387523D+08 7.588297 17.472700 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000017517 0.000005462 -0.000003420 2 6 0.000020211 0.000011771 0.000012924 3 6 -0.000033455 -0.000011958 -0.000007886 4 6 0.000022273 0.000006095 0.000001293 5 6 -0.000019180 0.000017146 -0.000017616 6 6 0.000029504 -0.000014536 0.000011665 7 6 -0.000007554 -0.000010337 -0.000013651 8 6 -0.000007673 0.000010269 0.000010713 9 6 0.000000579 -0.000003012 0.000004849 10 6 -0.000003227 0.000001651 -0.000000362 11 6 0.000007479 -0.000008480 -0.000004679 12 6 0.000001707 -0.000000266 -0.000005023 13 1 -0.000001168 0.000010164 0.000000222 14 1 0.000000889 0.000000024 0.000002213 15 1 -0.000000717 0.000000431 -0.000000256 16 1 0.000001856 -0.000000273 0.000001746 17 1 0.000000014 0.000000136 -0.000000332 18 6 0.000017081 0.000006886 0.000008453 19 6 -0.000001124 -0.000007602 0.000001572 20 6 -0.000004052 0.000006376 -0.000010813 21 6 0.000003793 -0.000010419 0.000006119 22 6 -0.000000620 0.000005565 -0.000001910 23 6 0.000000619 -0.000005703 0.000003743 24 1 -0.000000597 0.000000700 0.000001931 25 1 -0.000001285 0.000000521 -0.000001602 26 1 0.000000474 -0.000000665 0.000001158 27 1 -0.000001934 -0.000000215 -0.000000635 28 1 -0.000000804 -0.000005281 0.000003346 29 6 -0.000006006 0.000000529 0.000004276 30 6 0.000007537 0.000001405 -0.000008135 31 6 0.000003509 0.000011653 -0.000005229 32 6 -0.000000247 -0.000001509 0.000001237 33 6 0.000002869 -0.000002396 0.000001588 34 6 -0.000007062 -0.000008684 0.000002954 35 1 0.000003005 0.000001503 -0.000001820 36 1 0.000000130 -0.000000395 0.000001465 37 1 -0.000000577 0.000000189 0.000000248 38 1 0.000000227 0.000000467 0.000000820 39 1 -0.000003229 -0.000002885 0.000003653 40 6 0.000006698 -0.000004264 0.000014738 41 6 0.000010438 0.000003291 -0.000014226 42 6 -0.000000785 -0.000003356 -0.000000841 43 6 0.000002774 0.000003595 -0.000000328 44 6 -0.000007649 -0.000006492 0.000004254 45 6 0.000000364 0.000002205 0.000005410 46 1 0.000002602 0.000007291 -0.000004756 47 1 -0.000000269 -0.000000441 -0.000002223 48 1 0.000000398 0.000000446 0.000000070 49 1 -0.000002403 -0.000000353 -0.000001230 50 1 0.000001016 0.000000645 0.000001312 51 6 -0.000013908 0.000007047 -0.000011677 52 6 -0.000006060 -0.000008369 0.000002377 53 6 0.000004940 0.000004635 -0.000000414 54 6 -0.000005380 -0.000008448 -0.000004239 55 6 0.000003375 0.000006317 0.000010613 56 6 0.000001383 -0.000010026 -0.000003089 57 1 0.000000232 -0.000005354 -0.000003277 58 1 0.000002406 0.000000310 0.000000380 59 1 -0.000000465 -0.000001130 -0.000001035 60 1 0.000001371 0.000000542 0.000001092 61 1 -0.000001539 0.000000673 -0.000003130 62 6 0.000003637 0.000004430 -0.000002433 63 6 0.000004163 -0.000009127 0.000001510 64 6 -0.000003123 -0.000002473 -0.000001741 65 6 0.000000127 -0.000001934 -0.000002039 66 6 -0.000001770 0.000013476 0.000002296 67 6 -0.000008397 0.000005935 0.000010387 68 1 0.000003054 -0.000005126 -0.000001296 69 1 0.000000215 0.000000013 -0.000001110 70 1 0.000000376 0.000000141 0.000000178 71 1 -0.000000070 -0.000000764 -0.000001220 72 1 -0.000003478 0.000002338 0.000000873 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033455 RMS 0.000006839 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000024629 RMS 0.000004824 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00625 0.00627 0.00759 0.00889 0.00899 Eigenvalues --- 0.01269 0.01514 0.01514 0.01564 0.01565 Eigenvalues --- 0.01645 0.01645 0.01677 0.01682 0.01687 Eigenvalues --- 0.01697 0.01702 0.01702 0.01720 0.01720 Eigenvalues --- 0.01741 0.01758 0.01760 0.01761 0.01790 Eigenvalues --- 0.01795 0.01802 0.01984 0.02213 0.02254 Eigenvalues --- 0.02260 0.02270 0.02272 0.02311 0.02325 Eigenvalues --- 0.02336 0.02337 0.02337 0.02337 0.02404 Eigenvalues --- 0.02451 0.02455 0.02505 0.02520 0.02520 Eigenvalues --- 0.02534 0.02535 0.02544 0.02623 0.02624 Eigenvalues --- 0.02631 0.02644 0.02648 0.02649 0.02709 Eigenvalues --- 0.02710 0.02723 0.02742 0.02753 0.02756 Eigenvalues --- 0.02806 0.02810 0.02811 0.02819 0.02819 Eigenvalues --- 0.02821 0.02908 0.02926 0.03333 0.11018 Eigenvalues --- 0.11022 0.11023 0.11031 0.11032 0.11037 Eigenvalues --- 0.11602 0.11605 0.11607 0.11621 0.11622 Eigenvalues --- 0.11636 0.12002 0.12017 0.12023 0.12047 Eigenvalues --- 0.12051 0.12070 0.12483 0.12485 0.12486 Eigenvalues --- 0.12491 0.12492 0.12495 0.12988 0.12989 Eigenvalues --- 0.12993 0.13001 0.13002 0.13013 0.16387 Eigenvalues --- 0.16739 0.16795 0.16799 0.17200 0.17223 Eigenvalues --- 0.17456 0.18786 0.18822 0.18825 0.19115 Eigenvalues --- 0.19123 0.19126 0.19204 0.19204 0.19332 Eigenvalues --- 0.19425 0.19425 0.19435 0.19438 0.19439 Eigenvalues --- 0.19466 0.19478 0.19478 0.19531 0.19552 Eigenvalues --- 0.19552 0.19557 0.20830 0.21544 0.21554 Eigenvalues --- 0.28575 0.28581 0.28795 0.28827 0.28828 Eigenvalues --- 0.28851 0.28986 0.28991 0.29880 0.30542 Eigenvalues --- 0.30547 0.31564 0.33479 0.33490 0.35747 Eigenvalues --- 0.35763 0.35765 0.35768 0.35769 0.35770 Eigenvalues --- 0.35878 0.35878 0.35894 0.35909 0.35913 Eigenvalues --- 0.35913 0.36099 0.36106 0.36107 0.36110 Eigenvalues --- 0.36112 0.36114 0.36115 0.36129 0.36130 Eigenvalues --- 0.36133 0.36146 0.36147 0.36300 0.36300 Eigenvalues --- 0.36324 0.36325 0.36355 0.36358 0.41651 Eigenvalues --- 0.41657 0.41725 0.41789 0.41795 0.41845 Eigenvalues --- 0.41846 0.41850 0.41852 0.41858 0.41865 Eigenvalues --- 0.41866 0.46894 0.46914 0.46918 0.46961 Eigenvalues --- 0.46962 0.46992 0.47184 0.47189 0.47260 Eigenvalues --- 0.47280 0.47280 0.47320 0.47456 0.47466 Eigenvalues --- 0.48688 0.48756 0.50624 0.50648 0.51182 Eigenvalues --- 0.51256 0.51259 0.51268 0.51268 0.51338 Angle between quadratic step and forces= 52.57 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00131335 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66942 -0.00000 0.00000 0.00002 0.00002 2.66945 R2 2.66941 0.00002 0.00000 0.00003 0.00003 2.66944 R3 2.83574 0.00000 0.00000 -0.00001 -0.00001 2.83573 R4 2.66942 -0.00000 0.00000 -0.00004 -0.00004 2.66938 R5 2.83574 0.00000 0.00000 0.00002 0.00002 2.83576 R6 2.66940 0.00001 0.00000 0.00004 0.00004 2.66944 R7 2.83574 0.00000 0.00000 0.00002 0.00002 2.83576 R8 2.66943 0.00000 0.00000 0.00001 0.00001 2.66945 R9 2.83574 0.00000 0.00000 -0.00001 -0.00001 2.83573 R10 2.66941 -0.00000 0.00000 -0.00003 -0.00003 2.66938 R11 2.83573 0.00000 0.00000 0.00003 0.00003 2.83576 R12 2.83574 0.00000 0.00000 0.00002 0.00002 2.83576 R13 2.65015 -0.00001 0.00000 -0.00001 -0.00001 2.65014 R14 2.65014 -0.00001 0.00000 -0.00003 -0.00003 2.65012 R15 2.63571 -0.00000 0.00000 -0.00001 -0.00001 2.63570 R16 2.05278 -0.00000 0.00000 -0.00000 -0.00000 2.05278 R17 2.63753 0.00000 0.00000 0.00001 0.00001 2.63754 R18 2.05411 -0.00000 0.00000 -0.00000 -0.00000 2.05411 R19 2.63754 0.00000 0.00000 0.00000 0.00000 2.63755 R20 2.05382 0.00000 0.00000 0.00000 0.00000 2.05382 R21 2.63570 0.00000 0.00000 0.00000 0.00000 2.63570 R22 2.05411 -0.00000 0.00000 -0.00000 -0.00000 2.05411 R23 2.05279 -0.00001 0.00000 -0.00001 -0.00001 2.05278 R24 2.65016 -0.00001 0.00000 -0.00004 -0.00004 2.65012 R25 2.65012 0.00000 0.00000 0.00001 0.00001 2.65013 R26 2.63569 0.00000 0.00000 0.00001 0.00001 2.63570 R27 2.05278 -0.00000 0.00000 -0.00001 -0.00001 2.05277 R28 2.63754 0.00000 0.00000 0.00001 0.00001 2.63755 R29 2.05411 -0.00000 0.00000 -0.00000 -0.00000 2.05411 R30 2.63755 -0.00000 0.00000 -0.00001 -0.00001 2.63754 R31 2.05382 -0.00000 0.00000 -0.00000 -0.00000 2.05382 R32 2.63571 -0.00000 0.00000 -0.00001 -0.00001 2.63570 R33 2.05411 -0.00000 0.00000 0.00000 0.00000 2.05411 R34 2.05278 0.00000 0.00000 0.00000 0.00000 2.05278 R35 2.65013 0.00000 0.00000 0.00001 0.00001 2.65014 R36 2.65014 -0.00000 0.00000 0.00000 0.00000 2.65015 R37 2.63570 0.00000 0.00000 0.00000 0.00000 2.63570 R38 2.05278 0.00000 0.00000 -0.00000 -0.00000 2.05278 R39 2.63755 -0.00001 0.00000 -0.00001 -0.00001 2.63754 R40 2.05411 -0.00000 0.00000 0.00000 0.00000 2.05411 R41 2.63755 -0.00001 0.00000 -0.00001 -0.00001 2.63754 R42 2.05382 -0.00000 0.00000 -0.00000 -0.00000 2.05382 R43 2.63569 0.00000 0.00000 0.00001 0.00001 2.63570 R44 2.05411 0.00000 0.00000 0.00000 0.00000 2.05411 R45 2.05278 -0.00000 0.00000 -0.00000 -0.00000 2.05278 R46 2.65015 -0.00001 0.00000 -0.00002 -0.00002 2.65014 R47 2.65014 -0.00001 0.00000 -0.00002 -0.00002 2.65012 R48 2.63570 -0.00000 0.00000 0.00000 0.00000 2.63570 R49 2.05278 -0.00000 0.00000 -0.00000 -0.00000 2.05278 R50 2.63754 0.00000 0.00000 0.00000 0.00000 2.63754 R51 2.05411 -0.00000 0.00000 0.00000 0.00000 2.05411 R52 2.63754 0.00000 0.00000 0.00001 0.00001 2.63755 R53 2.05382 0.00000 0.00000 0.00000 0.00000 2.05382 R54 2.63570 -0.00000 0.00000 -0.00000 -0.00000 2.63570 R55 2.05411 -0.00000 0.00000 -0.00000 -0.00000 2.05411 R56 2.05278 -0.00000 0.00000 -0.00001 -0.00001 2.05278 R57 2.65012 0.00000 0.00000 0.00002 0.00002 2.65013 R58 2.65016 -0.00001 0.00000 -0.00004 -0.00004 2.65012 R59 2.63572 -0.00001 0.00000 -0.00001 -0.00001 2.63570 R60 2.05279 -0.00000 0.00000 -0.00000 -0.00000 2.05278 R61 2.63754 -0.00000 0.00000 -0.00000 -0.00000 2.63754 R62 2.05411 -0.00000 0.00000 0.00000 0.00000 2.05411 R63 2.63754 0.00000 0.00000 0.00000 0.00000 2.63755 R64 2.05382 -0.00000 0.00000 -0.00000 -0.00000 2.05382 R65 2.63569 0.00000 0.00000 0.00001 0.00001 2.63570 R66 2.05411 -0.00000 0.00000 -0.00000 -0.00000 2.05411 R67 2.05278 -0.00000 0.00000 -0.00000 -0.00000 2.05277 R68 2.65014 -0.00000 0.00000 0.00000 0.00000 2.65015 R69 2.65013 0.00000 0.00000 0.00002 0.00002 2.65014 R70 2.63569 0.00000 0.00000 0.00001 0.00001 2.63570 R71 2.05278 -0.00000 0.00000 -0.00001 -0.00001 2.05278 R72 2.63755 -0.00001 0.00000 -0.00001 -0.00001 2.63754 R73 2.05411 0.00000 0.00000 0.00000 0.00000 2.05411 R74 2.63755 -0.00000 0.00000 -0.00001 -0.00001 2.63754 R75 2.05382 -0.00000 0.00000 -0.00000 -0.00000 2.05382 R76 2.63570 0.00000 0.00000 -0.00000 -0.00000 2.63570 R77 2.05411 -0.00000 0.00000 0.00000 0.00000 2.05411 R78 2.05278 0.00000 0.00000 0.00000 0.00000 2.05278 A1 2.09442 -0.00001 0.00000 -0.00006 -0.00006 2.09435 A2 2.09442 -0.00002 0.00000 -0.00000 -0.00000 2.09441 A3 2.09435 0.00002 0.00000 0.00006 0.00006 2.09442 A4 2.09440 0.00000 0.00000 0.00002 0.00002 2.09441 A5 2.09439 -0.00002 0.00000 -0.00001 -0.00001 2.09437 A6 2.09440 0.00002 0.00000 -0.00000 -0.00000 2.09440 A7 2.09437 0.00000 0.00000 0.00005 0.00005 2.09442 A8 2.09442 0.00001 0.00000 -0.00000 -0.00000 2.09441 A9 2.09440 -0.00001 0.00000 -0.00004 -0.00004 2.09435 A10 2.09442 -0.00001 0.00000 -0.00006 -0.00006 2.09435 A11 2.09439 0.00001 0.00000 0.00003 0.00003 2.09442 A12 2.09438 -0.00000 0.00000 0.00003 0.00003 2.09441 A13 2.09440 0.00000 0.00000 0.00002 0.00002 2.09441 A14 2.09438 -0.00001 0.00000 -0.00000 -0.00000 2.09437 A15 2.09441 0.00001 0.00000 -0.00001 -0.00001 2.09440 A16 2.09438 0.00000 0.00000 0.00004 0.00004 2.09442 A17 2.09435 0.00000 0.00000 -0.00000 -0.00000 2.09435 A18 2.09446 -0.00000 0.00000 -0.00004 -0.00004 2.09441 A19 2.10839 -0.00002 0.00000 -0.00010 -0.00010 2.10829 A20 2.10809 0.00002 0.00000 0.00007 0.00007 2.10817 A21 2.06670 0.00000 0.00000 0.00003 0.00003 2.06672 A22 2.10904 -0.00000 0.00000 -0.00003 -0.00003 2.10901 A23 2.08324 0.00000 0.00000 0.00002 0.00002 2.08326 A24 2.09090 0.00000 0.00000 0.00001 0.00001 2.09091 A25 2.09779 0.00000 0.00000 0.00001 0.00001 2.09781 A26 2.08863 -0.00000 0.00000 -0.00001 -0.00001 2.08862 A27 2.09676 0.00000 0.00000 -0.00000 -0.00000 2.09676 A28 2.08599 -0.00000 0.00000 0.00001 0.00001 2.08599 A29 2.09860 0.00000 0.00000 -0.00001 -0.00001 2.09860 A30 2.09859 0.00000 0.00000 0.00000 0.00000 2.09860 A31 2.09781 -0.00001 0.00000 -0.00002 -0.00002 2.09779 A32 2.09674 0.00000 0.00000 0.00003 0.00003 2.09677 A33 2.08863 0.00000 0.00000 -0.00000 -0.00000 2.08863 A34 2.10902 0.00000 0.00000 0.00001 0.00001 2.10903 A35 2.08327 -0.00001 0.00000 -0.00006 -0.00006 2.08321 A36 2.09089 0.00000 0.00000 0.00005 0.00005 2.09094 A37 2.10804 0.00002 0.00000 0.00014 0.00014 2.10818 A38 2.10844 -0.00002 0.00000 -0.00015 -0.00015 2.10828 A39 2.06672 0.00000 0.00000 0.00001 0.00001 2.06673 A40 2.10903 -0.00000 0.00000 -0.00000 -0.00000 2.10903 A41 2.08323 -0.00000 0.00000 -0.00003 -0.00003 2.08321 A42 2.09091 0.00000 0.00000 0.00003 0.00003 2.09094 A43 2.09779 -0.00000 0.00000 -0.00000 -0.00000 2.09779 A44 2.08863 -0.00000 0.00000 -0.00000 -0.00000 2.08863 A45 2.09676 0.00000 0.00000 0.00001 0.00001 2.09677 A46 2.08599 -0.00000 0.00000 -0.00000 -0.00000 2.08599 A47 2.09860 0.00000 0.00000 0.00000 0.00000 2.09860 A48 2.09860 0.00000 0.00000 0.00000 0.00000 2.09860 A49 2.09781 0.00000 0.00000 -0.00000 -0.00000 2.09780 A50 2.09676 0.00000 0.00000 0.00000 0.00000 2.09676 A51 2.08862 -0.00000 0.00000 0.00000 0.00000 2.08862 A52 2.10901 0.00000 0.00000 -0.00000 -0.00000 2.10901 A53 2.08327 -0.00000 0.00000 -0.00002 -0.00002 2.08325 A54 2.09089 0.00000 0.00000 0.00002 0.00002 2.09091 A55 2.10817 0.00001 0.00000 0.00011 0.00011 2.10828 A56 2.10830 -0.00001 0.00000 -0.00008 -0.00008 2.10822 A57 2.06671 -0.00000 0.00000 -0.00003 -0.00003 2.06669 A58 2.10904 -0.00000 0.00000 -0.00000 -0.00000 2.10904 A59 2.08323 0.00000 0.00000 0.00001 0.00001 2.08324 A60 2.09091 0.00000 0.00000 -0.00001 -0.00001 2.09090 A61 2.09778 0.00000 0.00000 0.00003 0.00003 2.09781 A62 2.08864 -0.00000 0.00000 -0.00002 -0.00002 2.08862 A63 2.09677 -0.00000 0.00000 -0.00001 -0.00001 2.09675 A64 2.08599 -0.00000 0.00000 -0.00002 -0.00002 2.08597 A65 2.09860 0.00000 0.00000 0.00001 0.00001 2.09861 A66 2.09860 0.00000 0.00000 0.00001 0.00001 2.09861 A67 2.09781 0.00000 0.00000 -0.00000 -0.00000 2.09781 A68 2.09675 -0.00000 0.00000 0.00000 0.00000 2.09675 A69 2.08862 0.00000 0.00000 -0.00000 -0.00000 2.08862 A70 2.10901 0.00000 0.00000 0.00003 0.00003 2.10904 A71 2.08324 0.00000 0.00000 0.00001 0.00001 2.08325 A72 2.09093 -0.00000 0.00000 -0.00004 -0.00004 2.09089 A73 2.10837 -0.00001 0.00000 -0.00008 -0.00008 2.10829 A74 2.10812 0.00001 0.00000 0.00005 0.00005 2.10817 A75 2.06670 0.00000 0.00000 0.00003 0.00003 2.06672 A76 2.10904 -0.00000 0.00000 -0.00003 -0.00003 2.10901 A77 2.08323 0.00000 0.00000 0.00002 0.00002 2.08326 A78 2.09091 0.00000 0.00000 0.00000 0.00000 2.09091 A79 2.09780 0.00000 0.00000 0.00001 0.00001 2.09781 A80 2.08863 -0.00000 0.00000 -0.00001 -0.00001 2.08862 A81 2.09676 0.00000 0.00000 -0.00000 -0.00000 2.09676 A82 2.08599 -0.00000 0.00000 0.00001 0.00001 2.08599 A83 2.09860 0.00000 0.00000 -0.00001 -0.00001 2.09860 A84 2.09860 0.00000 0.00000 0.00000 0.00000 2.09860 A85 2.09781 -0.00000 0.00000 -0.00002 -0.00002 2.09779 A86 2.09674 0.00000 0.00000 0.00002 0.00002 2.09677 A87 2.08863 0.00000 0.00000 -0.00000 -0.00000 2.08863 A88 2.10903 0.00000 0.00000 0.00001 0.00001 2.10903 A89 2.08327 -0.00001 0.00000 -0.00006 -0.00006 2.08321 A90 2.09088 0.00001 0.00000 0.00005 0.00005 2.09094 A91 2.10839 -0.00001 0.00000 -0.00011 -0.00011 2.10828 A92 2.10808 0.00001 0.00000 0.00010 0.00010 2.10818 A93 2.06672 0.00000 0.00000 0.00001 0.00001 2.06673 A94 2.10901 0.00000 0.00000 -0.00000 -0.00000 2.10901 A95 2.08327 -0.00000 0.00000 -0.00002 -0.00002 2.08325 A96 2.09090 0.00000 0.00000 0.00002 0.00002 2.09091 A97 2.09780 0.00000 0.00000 -0.00000 -0.00000 2.09780 A98 2.08862 -0.00000 0.00000 -0.00000 -0.00000 2.08862 A99 2.09676 0.00000 0.00000 0.00000 0.00000 2.09676 A100 2.08600 -0.00000 0.00000 -0.00000 -0.00000 2.08599 A101 2.09860 0.00000 0.00000 -0.00000 -0.00000 2.09860 A102 2.09859 0.00000 0.00000 0.00000 0.00000 2.09860 A103 2.09779 -0.00000 0.00000 0.00000 0.00000 2.09779 A104 2.09675 0.00000 0.00000 0.00001 0.00001 2.09677 A105 2.08864 -0.00000 0.00000 -0.00001 -0.00001 2.08863 A106 2.10903 -0.00000 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3.13910 D144 -0.00607 -0.00000 0.00000 -0.00006 -0.00006 -0.00613 D145 -3.13928 -0.00000 0.00000 -0.00005 -0.00005 -3.13933 D146 0.00603 -0.00000 0.00000 -0.00007 -0.00007 0.00596 D147 0.00237 -0.00000 0.00000 -0.00003 -0.00003 0.00234 D148 -3.13549 -0.00000 0.00000 -0.00006 -0.00006 -3.13556 D149 -3.13910 0.00000 0.00000 0.00011 0.00011 -3.13900 D150 0.00609 0.00000 0.00000 0.00014 0.00014 0.00623 D151 0.00242 0.00000 0.00000 0.00009 0.00009 0.00252 D152 -3.13557 0.00000 0.00000 0.00013 0.00013 -3.13544 D153 -0.00486 0.00000 0.00000 0.00002 0.00002 -0.00484 D154 3.13920 0.00000 0.00000 0.00002 0.00002 3.13922 D155 3.13299 0.00000 0.00000 0.00005 0.00005 3.13304 D156 -0.00613 0.00000 0.00000 0.00004 0.00004 -0.00609 D157 0.00251 -0.00000 0.00000 -0.00007 -0.00007 0.00244 D158 -3.13915 -0.00000 0.00000 -0.00002 -0.00002 -3.13917 D159 -3.14157 -0.00000 0.00000 -0.00006 -0.00006 3.14156 D160 -0.00004 -0.00000 0.00000 -0.00001 -0.00001 -0.00005 D161 0.00226 0.00000 0.00000 0.00013 0.00013 0.00239 D162 3.14151 0.00000 0.00000 0.00005 0.00005 3.14156 D163 -3.13927 0.00000 0.00000 0.00008 0.00008 -3.13919 D164 -0.00002 -0.00000 0.00000 -0.00001 -0.00001 -0.00002 D165 -0.00476 -0.00000 0.00000 -0.00014 -0.00014 -0.00490 D166 3.13322 -0.00000 0.00000 -0.00018 -0.00018 3.13304 D167 3.13916 -0.00000 0.00000 -0.00006 -0.00006 3.13910 D168 -0.00605 -0.00000 0.00000 -0.00009 -0.00009 -0.00614 D169 -3.13932 0.00000 0.00000 0.00015 0.00015 -3.13917 D170 0.00597 0.00000 0.00000 0.00007 0.00007 0.00604 D171 0.00246 -0.00000 0.00000 -0.00005 -0.00005 0.00241 D172 -3.13544 -0.00000 0.00000 -0.00013 -0.00013 -3.13557 D173 -3.13900 -0.00000 0.00000 -0.00023 -0.00023 -3.13922 D174 0.00630 -0.00001 0.00000 -0.00029 -0.00029 0.00601 D175 0.00241 0.00000 0.00000 -0.00003 -0.00003 0.00238 D176 -3.13548 -0.00000 0.00000 -0.00009 -0.00009 -3.13557 D177 -0.00488 0.00000 0.00000 0.00007 0.00007 -0.00481 D178 3.13909 0.00000 0.00000 0.00005 0.00005 3.13914 D179 3.13300 0.00000 0.00000 0.00015 0.00015 3.13315 D180 -0.00622 0.00000 0.00000 0.00013 0.00013 -0.00609 D181 0.00239 -0.00000 0.00000 -0.00002 -0.00002 0.00238 D182 -3.13918 -0.00000 0.00000 -0.00004 -0.00004 -3.13921 D183 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14158 D184 0.00003 0.00000 0.00000 -0.00002 -0.00002 0.00001 D185 0.00244 -0.00000 0.00000 -0.00006 -0.00006 0.00238 D186 3.14158 0.00000 0.00000 0.00003 0.00003 -3.14158 D187 -3.13917 -0.00000 0.00000 -0.00004 -0.00004 -3.13921 D188 -0.00003 0.00000 0.00000 0.00005 0.00005 0.00001 D189 -0.00488 0.00000 0.00000 0.00008 0.00008 -0.00480 D190 3.13300 0.00000 0.00000 0.00015 0.00015 3.13314 D191 3.13915 -0.00000 0.00000 -0.00000 -0.00000 3.13915 D192 -0.00616 0.00000 0.00000 0.00006 0.00006 -0.00610 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.006265 0.001800 NO RMS Displacement 0.001313 0.001200 NO Predicted change in Energy=-8.893062D-08 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4126 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4126 -DE/DX = 0.0 ! ! R3 R(1,62) 1.5006 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4126 -DE/DX = 0.0 ! ! R5 R(2,51) 1.5006 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4126 -DE/DX = 0.0 ! ! R7 R(3,40) 1.5006 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4126 -DE/DX = 0.0 ! ! R9 R(4,29) 1.5006 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4126 -DE/DX = 0.0 ! ! R11 R(5,18) 1.5006 -DE/DX = 0.0 ! ! R12 R(6,7) 1.5006 -DE/DX = 0.0 ! ! R13 R(7,8) 1.4024 -DE/DX = 0.0 ! ! R14 R(7,12) 1.4024 -DE/DX = 0.0 ! ! R15 R(8,9) 1.3948 -DE/DX = 0.0 ! ! R16 R(8,17) 1.0863 -DE/DX = 0.0 ! ! R17 R(9,10) 1.3957 -DE/DX = 0.0 ! ! R18 R(9,16) 1.087 -DE/DX = 0.0 ! ! R19 R(10,11) 1.3957 -DE/DX = 0.0 ! ! R20 R(10,15) 1.0868 -DE/DX = 0.0 ! ! R21 R(11,12) 1.3948 -DE/DX = 0.0 ! ! R22 R(11,14) 1.087 -DE/DX = 0.0 ! ! R23 R(12,13) 1.0863 -DE/DX = 0.0 ! ! R24 R(18,19) 1.4024 -DE/DX = 0.0 ! ! R25 R(18,23) 1.4024 -DE/DX = 0.0 ! ! R26 R(19,20) 1.3948 -DE/DX = 0.0 ! ! R27 R(19,28) 1.0863 -DE/DX = 0.0 ! ! R28 R(20,21) 1.3957 -DE/DX = 0.0 ! ! R29 R(20,27) 1.087 -DE/DX = 0.0 ! ! R30 R(21,22) 1.3957 -DE/DX = 0.0 ! ! R31 R(21,26) 1.0868 -DE/DX = 0.0 ! ! R32 R(22,23) 1.3948 -DE/DX = 0.0 ! ! R33 R(22,25) 1.087 -DE/DX = 0.0 ! ! R34 R(23,24) 1.0863 -DE/DX = 0.0 ! ! R35 R(29,30) 1.4024 -DE/DX = 0.0 ! ! R36 R(29,34) 1.4024 -DE/DX = 0.0 ! ! R37 R(30,31) 1.3948 -DE/DX = 0.0 ! ! R38 R(30,39) 1.0863 -DE/DX = 0.0 ! ! R39 R(31,32) 1.3957 -DE/DX = 0.0 ! ! R40 R(31,38) 1.087 -DE/DX = 0.0 ! ! R41 R(32,33) 1.3957 -DE/DX = 0.0 ! ! R42 R(32,37) 1.0868 -DE/DX = 0.0 ! ! R43 R(33,34) 1.3948 -DE/DX = 0.0 ! ! R44 R(33,36) 1.087 -DE/DX = 0.0 ! ! R45 R(34,35) 1.0863 -DE/DX = 0.0 ! ! R46 R(40,41) 1.4024 -DE/DX = 0.0 ! ! R47 R(40,45) 1.4024 -DE/DX = 0.0 ! ! R48 R(41,42) 1.3948 -DE/DX = 0.0 ! ! R49 R(41,50) 1.0863 -DE/DX = 0.0 ! ! R50 R(42,43) 1.3957 -DE/DX = 0.0 ! ! R51 R(42,49) 1.087 -DE/DX = 0.0 ! ! R52 R(43,44) 1.3957 -DE/DX = 0.0 ! ! R53 R(43,48) 1.0868 -DE/DX = 0.0 ! ! R54 R(44,45) 1.3948 -DE/DX = 0.0 ! ! R55 R(44,47) 1.087 -DE/DX = 0.0 ! ! R56 R(45,46) 1.0863 -DE/DX = 0.0 ! ! R57 R(51,52) 1.4024 -DE/DX = 0.0 ! ! R58 R(51,56) 1.4024 -DE/DX = 0.0 ! ! R59 R(52,53) 1.3948 -DE/DX = 0.0 ! ! R60 R(52,61) 1.0863 -DE/DX = 0.0 ! ! R61 R(53,54) 1.3957 -DE/DX = 0.0 ! ! R62 R(53,60) 1.087 -DE/DX = 0.0 ! ! R63 R(54,55) 1.3957 -DE/DX = 0.0 ! ! R64 R(54,59) 1.0868 -DE/DX = 0.0 ! ! R65 R(55,56) 1.3948 -DE/DX = 0.0 ! ! R66 R(55,58) 1.087 -DE/DX = 0.0 ! ! R67 R(56,57) 1.0863 -DE/DX = 0.0 ! ! R68 R(62,63) 1.4024 -DE/DX = 0.0 ! ! R69 R(62,67) 1.4024 -DE/DX = 0.0 ! ! R70 R(63,64) 1.3948 -DE/DX = 0.0 ! ! R71 R(63,72) 1.0863 -DE/DX = 0.0 ! ! R72 R(64,65) 1.3957 -DE/DX = 0.0 ! ! R73 R(64,71) 1.087 -DE/DX = 0.0 ! ! R74 R(65,66) 1.3957 -DE/DX = 0.0 ! ! R75 R(65,70) 1.0868 -DE/DX = 0.0 ! ! R76 R(66,67) 1.3948 -DE/DX = 0.0 ! ! R77 R(66,69) 1.087 -DE/DX = 0.0 ! ! R78 R(67,68) 1.0863 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.9977 -DE/DX = 0.0 ! ! A2 A(2,1,62) 120.0011 -DE/DX = 0.0 ! ! A3 A(6,1,62) 120.0012 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.001 -DE/DX = 0.0 ! ! A5 A(1,2,51) 119.9988 -DE/DX = 0.0 ! ! A6 A(3,2,51) 120.0003 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.0014 -DE/DX = 0.0 ! ! A8 A(2,3,40) 120.0011 -DE/DX = 0.0 ! ! A9 A(4,3,40) 119.9975 -DE/DX = 0.0 ! ! A10 A(3,4,5) 119.9977 -DE/DX = 0.0 ! ! A11 A(3,4,29) 120.0012 -DE/DX = 0.0 ! ! A12 A(5,4,29) 120.0011 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.001 -DE/DX = 0.0 ! ! A14 A(4,5,18) 119.9988 -DE/DX = 0.0 ! ! A15 A(6,5,18) 120.0002 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.0014 -DE/DX = 0.0 ! ! A17 A(1,6,7) 119.9975 -DE/DX = 0.0 ! ! A18 A(5,6,7) 120.0011 -DE/DX = 0.0 ! ! A19 A(6,7,8) 120.7963 -DE/DX = 0.0 ! ! A20 A(6,7,12) 120.7891 -DE/DX = 0.0 ! ! A21 A(8,7,12) 118.4146 -DE/DX = 0.0 ! ! A22 A(7,8,9) 120.8374 -DE/DX = 0.0 ! ! A23 A(7,8,17) 119.3618 -DE/DX = 0.0 ! ! A24 A(9,8,17) 119.8004 -DE/DX = 0.0 ! ! A25 A(8,9,10) 120.1955 -DE/DX = 0.0 ! ! A26 A(8,9,16) 119.6689 -DE/DX = 0.0 ! ! A27 A(10,9,16) 120.1355 -DE/DX = 0.0 ! ! A28 A(9,10,11) 119.5186 -DE/DX = 0.0 ! ! A29 A(9,10,15) 120.2407 -DE/DX = 0.0 ! ! A30 A(11,10,15) 120.2407 -DE/DX = 0.0 ! ! A31 A(10,11,12) 120.1945 -DE/DX = 0.0 ! ! A32 A(10,11,14) 120.1359 -DE/DX = 0.0 ! ! A33 A(12,11,14) 119.6695 -DE/DX = 0.0 ! ! A34 A(7,12,11) 120.8386 -DE/DX = 0.0 ! ! A35 A(7,12,13) 119.3592 -DE/DX = 0.0 ! ! A36 A(11,12,13) 119.8019 -DE/DX = 0.0 ! ! A37 A(5,18,19) 120.7896 -DE/DX = 0.0 ! ! A38 A(5,18,23) 120.7956 -DE/DX = 0.0 ! ! A39 A(19,18,23) 118.4148 -DE/DX = 0.0 ! ! A40 A(18,19,20) 120.8385 -DE/DX = 0.0 ! ! A41 A(18,19,28) 119.359 -DE/DX = 0.0 ! ! A42 A(20,19,28) 119.8022 -DE/DX = 0.0 ! ! A43 A(19,20,21) 120.1945 -DE/DX = 0.0 ! ! A44 A(19,20,27) 119.6695 -DE/DX = 0.0 ! ! A45 A(21,20,27) 120.1358 -DE/DX = 0.0 ! ! A46 A(20,21,22) 119.5186 -DE/DX = 0.0 ! ! A47 A(20,21,26) 120.2407 -DE/DX = 0.0 ! ! A48 A(22,21,26) 120.2407 -DE/DX = 0.0 ! ! A49 A(21,22,23) 120.1954 -DE/DX = 0.0 ! ! A50 A(21,22,25) 120.1356 -DE/DX = 0.0 ! ! A51 A(23,22,25) 119.6689 -DE/DX = 0.0 ! ! A52 A(18,23,22) 120.8374 -DE/DX = 0.0 ! ! A53 A(18,23,24) 119.3617 -DE/DX = 0.0 ! ! A54 A(22,23,24) 119.8006 -DE/DX = 0.0 ! ! A55 A(4,29,30) 120.7954 -DE/DX = 0.0 ! ! A56 A(4,29,34) 120.7923 -DE/DX = 0.0 ! ! A57 A(30,29,34) 118.4123 -DE/DX = 0.0 ! ! A58 A(29,30,31) 120.8391 -DE/DX = 0.0 ! ! A59 A(29,30,39) 119.3611 -DE/DX = 0.0 ! ! A60 A(31,30,39) 119.7995 -DE/DX = 0.0 ! ! A61 A(30,31,32) 120.1956 -DE/DX = 0.0 ! ! A62 A(30,31,38) 119.6691 -DE/DX = 0.0 ! ! A63 A(32,31,38) 120.1351 -DE/DX = 0.0 ! ! A64 A(31,32,33) 119.5175 -DE/DX = 0.0 ! ! A65 A(31,32,37) 120.2413 -DE/DX = 0.0 ! ! A66 A(33,32,37) 120.2413 -DE/DX = 0.0 ! ! A67 A(32,33,34) 120.1956 -DE/DX = 0.0 ! ! A68 A(32,33,36) 120.1351 -DE/DX = 0.0 ! ! A69 A(34,33,36) 119.6691 -DE/DX = 0.0 ! ! A70 A(29,34,33) 120.839 -DE/DX = 0.0 ! ! A71 A(29,34,35) 119.3612 -DE/DX = 0.0 ! ! A72 A(33,34,35) 119.7995 -DE/DX = 0.0 ! ! A73 A(3,40,41) 120.7963 -DE/DX = 0.0 ! ! A74 A(3,40,45) 120.7891 -DE/DX = 0.0 ! ! A75 A(41,40,45) 118.4146 -DE/DX = 0.0 ! ! A76 A(40,41,42) 120.8374 -DE/DX = 0.0 ! ! A77 A(40,41,50) 119.3618 -DE/DX = 0.0 ! ! A78 A(42,41,50) 119.8004 -DE/DX = 0.0 ! ! A79 A(41,42,43) 120.1955 -DE/DX = 0.0 ! ! A80 A(41,42,49) 119.6689 -DE/DX = 0.0 ! ! A81 A(43,42,49) 120.1355 -DE/DX = 0.0 ! ! A82 A(42,43,44) 119.5185 -DE/DX = 0.0 ! ! A83 A(42,43,48) 120.2407 -DE/DX = 0.0 ! ! A84 A(44,43,48) 120.2407 -DE/DX = 0.0 ! ! A85 A(43,44,45) 120.1945 -DE/DX = 0.0 ! ! A86 A(43,44,47) 120.1358 -DE/DX = 0.0 ! ! A87 A(45,44,47) 119.6695 -DE/DX = 0.0 ! ! A88 A(40,45,44) 120.8386 -DE/DX = 0.0 ! ! A89 A(40,45,46) 119.3592 -DE/DX = 0.0 ! ! A90 A(44,45,46) 119.8019 -DE/DX = 0.0 ! ! A91 A(2,51,52) 120.7956 -DE/DX = 0.0 ! ! A92 A(2,51,56) 120.7896 -DE/DX = 0.0 ! ! A93 A(52,51,56) 118.4148 -DE/DX = 0.0 ! ! A94 A(51,52,53) 120.8374 -DE/DX = 0.0 ! ! A95 A(51,52,61) 119.3617 -DE/DX = 0.0 ! ! A96 A(53,52,61) 119.8006 -DE/DX = 0.0 ! ! A97 A(52,53,54) 120.1954 -DE/DX = 0.0 ! ! A98 A(52,53,60) 119.6689 -DE/DX = 0.0 ! ! A99 A(54,53,60) 120.1356 -DE/DX = 0.0 ! ! A100 A(53,54,55) 119.5186 -DE/DX = 0.0 ! ! A101 A(53,54,59) 120.2407 -DE/DX = 0.0 ! ! A102 A(55,54,59) 120.2407 -DE/DX = 0.0 ! ! A103 A(54,55,56) 120.1945 -DE/DX = 0.0 ! ! A104 A(54,55,58) 120.1358 -DE/DX = 0.0 ! ! A105 A(56,55,58) 119.6695 -DE/DX = 0.0 ! ! A106 A(51,56,55) 120.8385 -DE/DX = 0.0 ! ! A107 A(51,56,57) 119.359 -DE/DX = 0.0 ! ! A108 A(55,56,57) 119.8021 -DE/DX = 0.0 ! ! A109 A(1,62,63) 120.7923 -DE/DX = 0.0 ! ! A110 A(1,62,67) 120.7954 -DE/DX = 0.0 ! ! A111 A(63,62,67) 118.4123 -DE/DX = 0.0 ! ! A112 A(62,63,64) 120.839 -DE/DX = 0.0 ! ! A113 A(62,63,72) 119.3612 -DE/DX = 0.0 ! ! A114 A(64,63,72) 119.7995 -DE/DX = 0.0 ! ! A115 A(63,64,65) 120.1956 -DE/DX = 0.0 ! ! A116 A(63,64,71) 119.6691 -DE/DX = 0.0 ! ! A117 A(65,64,71) 120.1351 -DE/DX = 0.0 ! ! A118 A(64,65,66) 119.5175 -DE/DX = 0.0 ! ! A119 A(64,65,70) 120.2413 -DE/DX = 0.0 ! ! A120 A(66,65,70) 120.2413 -DE/DX = 0.0 ! ! A121 A(65,66,67) 120.1956 -DE/DX = 0.0 ! ! A122 A(65,66,69) 120.1351 -DE/DX = 0.0 ! ! A123 A(67,66,69) 119.6691 -DE/DX = 0.0 ! ! A124 A(62,67,66) 120.8391 -DE/DX = 0.0 ! ! A125 A(62,67,68) 119.3611 -DE/DX = 0.0 ! ! A126 A(66,67,68) 119.7995 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0026 -DE/DX = 0.0 ! ! D2 D(6,1,2,51) 179.9945 -DE/DX = 0.0 ! ! D3 D(62,1,2,3) -179.9989 -DE/DX = 0.0 ! ! D4 D(62,1,2,51) -0.0018 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.0093 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) 179.989 -DE/DX = 0.0 ! ! D7 D(62,1,6,5) 179.987 -DE/DX = 0.0 ! ! D8 D(62,1,6,7) -0.0147 -DE/DX = 0.0 ! ! D9 D(2,1,62,63) 112.1571 -DE/DX = 0.0 ! ! D10 D(2,1,62,67) -67.8421 -DE/DX = 0.0 ! ! D11 D(6,1,62,63) -67.8392 -DE/DX = 0.0 ! ! D12 D(6,1,62,67) 112.1616 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) 0.0119 -DE/DX = 0.0 ! ! D14 D(1,2,3,40) -179.9863 -DE/DX = 0.0 ! ! D15 D(51,2,3,4) -179.9852 -DE/DX = 0.0 ! ! D16 D(51,2,3,40) 0.0165 -DE/DX = 0.0 ! ! D17 D(1,2,51,52) 112.1103 -DE/DX = 0.0 ! ! D18 D(1,2,51,56) -67.8942 -DE/DX = 0.0 ! ! D19 D(3,2,51,52) -67.8925 -DE/DX = 0.0 ! ! D20 D(3,2,51,56) 112.1029 -DE/DX = 0.0 ! ! D21 D(2,3,4,5) -0.0093 -DE/DX = 0.0 ! ! D22 D(2,3,4,29) 179.987 -DE/DX = 0.0 ! ! D23 D(40,3,4,5) 179.989 -DE/DX = 0.0 ! ! D24 D(40,3,4,29) -0.0147 -DE/DX = 0.0 ! ! D25 D(2,3,40,41) -67.8931 -DE/DX = 0.0 ! ! D26 D(2,3,40,45) 112.1013 -DE/DX = 0.0 ! ! D27 D(4,3,40,41) 112.1087 -DE/DX = 0.0 ! ! D28 D(4,3,40,45) -67.8969 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) -0.0026 -DE/DX = 0.0 ! ! D30 D(3,4,5,18) 179.9945 -DE/DX = 0.0 ! ! D31 D(29,4,5,6) -179.9989 -DE/DX = 0.0 ! ! D32 D(29,4,5,18) -0.0018 -DE/DX = 0.0 ! ! D33 D(3,4,29,30) 112.1616 -DE/DX = 0.0 ! ! D34 D(3,4,29,34) -67.8392 -DE/DX = 0.0 ! ! D35 D(5,4,29,30) -67.8421 -DE/DX = 0.0 ! ! D36 D(5,4,29,34) 112.1571 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) 0.0119 -DE/DX = 0.0 ! ! D38 D(4,5,6,7) -179.9864 -DE/DX = 0.0 ! ! D39 D(18,5,6,1) -179.9852 -DE/DX = 0.0 ! ! D40 D(18,5,6,7) 0.0165 -DE/DX = 0.0 ! ! D41 D(4,5,18,19) -67.8942 -DE/DX = 0.0 ! ! D42 D(4,5,18,23) 112.1103 -DE/DX = 0.0 ! ! D43 D(6,5,18,19) 112.1029 -DE/DX = 0.0 ! ! D44 D(6,5,18,23) -67.8926 -DE/DX = 0.0 ! ! D45 D(1,6,7,8) 112.1087 -DE/DX = 0.0 ! ! D46 D(1,6,7,12) -67.8969 -DE/DX = 0.0 ! ! D47 D(5,6,7,8) -67.8931 -DE/DX = 0.0 ! ! D48 D(5,6,7,12) 112.1014 -DE/DX = 0.0 ! ! D49 D(6,7,8,9) -179.8708 -DE/DX = 0.0 ! ! D50 D(6,7,8,17) 0.3413 -DE/DX = 0.0 ! ! D51 D(12,7,8,9) 0.1347 -DE/DX = 0.0 ! ! D52 D(12,7,8,17) -179.6532 -DE/DX = 0.0 ! ! D53 D(6,7,12,11) -179.8507 -DE/DX = 0.0 ! ! D54 D(6,7,12,13) 0.357 -DE/DX = 0.0 ! ! D55 D(8,7,12,11) 0.1439 -DE/DX = 0.0 ! ! D56 D(8,7,12,13) -179.6485 -DE/DX = 0.0 ! ! D57 D(7,8,9,10) -0.2775 -DE/DX = 0.0 ! ! D58 D(7,8,9,16) 179.8631 -DE/DX = 0.0 ! ! D59 D(17,8,9,10) 179.5095 -DE/DX = 0.0 ! ! D60 D(17,8,9,16) -0.3499 -DE/DX = 0.0 ! ! D61 D(8,9,10,11) 0.1395 -DE/DX = 0.0 ! ! D62 D(8,9,10,15) -179.8613 -DE/DX = 0.0 ! ! D63 D(16,9,10,11) 179.9981 -DE/DX = 0.0 ! ! D64 D(16,9,10,15) -0.0027 -DE/DX = 0.0 ! ! D65 D(9,10,11,12) 0.137 -DE/DX = 0.0 ! ! D66 D(9,10,11,14) 179.9983 -DE/DX = 0.0 ! ! D67 D(15,10,11,12) -179.8622 -DE/DX = 0.0 ! ! D68 D(15,10,11,14) -0.0009 -DE/DX = 0.0 ! ! D69 D(10,11,12,7) -0.281 -DE/DX = 0.0 ! ! D70 D(10,11,12,13) 179.5104 -DE/DX = 0.0 ! ! D71 D(14,11,12,7) 179.8571 -DE/DX = 0.0 ! ! D72 D(14,11,12,13) -0.3515 -DE/DX = 0.0 ! ! D73 D(5,18,19,20) -179.8513 -DE/DX = 0.0 ! ! D74 D(5,18,19,28) 0.3567 -DE/DX = 0.0 ! ! D75 D(23,18,19,20) 0.1443 -DE/DX = 0.0 ! ! D76 D(23,18,19,28) -179.6477 -DE/DX = 0.0 ! ! D77 D(5,18,23,22) -179.8703 -DE/DX = 0.0 ! ! D78 D(5,18,23,24) 0.3415 -DE/DX = 0.0 ! ! D79 D(19,18,23,22) 0.1341 -DE/DX = 0.0 ! ! D80 D(19,18,23,24) -179.6541 -DE/DX = 0.0 ! ! D81 D(18,19,20,21) -0.2809 -DE/DX = 0.0 ! ! D82 D(18,19,20,27) 179.8572 -DE/DX = 0.0 ! ! D83 D(28,19,20,21) 179.5101 -DE/DX = 0.0 ! ! D84 D(28,19,20,27) -0.3518 -DE/DX = 0.0 ! ! D85 D(19,20,21,22) 0.1367 -DE/DX = 0.0 ! ! D86 D(19,20,21,26) -179.8626 -DE/DX = 0.0 ! ! D87 D(27,20,21,22) 179.9979 -DE/DX = 0.0 ! ! D88 D(27,20,21,26) -0.0014 -DE/DX = 0.0 ! ! D89 D(20,21,22,23) 0.1396 -DE/DX = 0.0 ! ! D90 D(20,21,22,25) 179.9979 -DE/DX = 0.0 ! ! D91 D(26,21,22,23) -179.8611 -DE/DX = 0.0 ! ! D92 D(26,21,22,25) -0.0028 -DE/DX = 0.0 ! ! D93 D(21,22,23,18) -0.2772 -DE/DX = 0.0 ! ! D94 D(21,22,23,24) 179.5101 -DE/DX = 0.0 ! ! D95 D(25,22,23,18) 179.8638 -DE/DX = 0.0 ! ! D96 D(25,22,23,24) -0.3489 -DE/DX = 0.0 ! ! D97 D(4,29,30,31) -179.8641 -DE/DX = 0.0 ! ! D98 D(4,29,30,39) 0.3441 -DE/DX = 0.0 ! ! D99 D(34,29,30,31) 0.1366 -DE/DX = 0.0 ! ! D100 D(34,29,30,39) -179.6552 -DE/DX = 0.0 ! ! D101 D(4,29,34,33) -179.8611 -DE/DX = 0.0 ! ! D102 D(4,29,34,35) 0.346 -DE/DX = 0.0 ! ! D103 D(30,29,34,33) 0.1382 -DE/DX = 0.0 ! ! D104 D(30,29,34,35) -179.6548 -DE/DX = 0.0 ! ! D105 D(29,30,31,32) -0.2751 -DE/DX = 0.0 ! ! D106 D(29,30,31,38) 179.8598 -DE/DX = 0.0 ! ! D107 D(39,30,31,32) 179.5157 -DE/DX = 0.0 ! ! D108 D(39,30,31,38) -0.3493 -DE/DX = 0.0 ! ! D109 D(30,31,32,33) 0.1365 -DE/DX = 0.0 ! ! D110 D(30,31,32,37) -179.8636 -DE/DX = 0.0 ! ! D111 D(38,31,32,33) -179.9991 -DE/DX = 0.0 ! ! D112 D(38,31,32,37) 0.0008 -DE/DX = 0.0 ! ! D113 D(31,32,33,34) 0.1362 -DE/DX = 0.0 ! ! D114 D(31,32,33,36) -179.9994 -DE/DX = 0.0 ! ! D115 D(37,32,33,34) -179.8637 -DE/DX = 0.0 ! ! D116 D(37,32,33,36) 0.0007 -DE/DX = 0.0 ! ! D117 D(32,33,34,29) -0.2758 -DE/DX = 0.0 ! ! D118 D(32,33,34,35) 179.5163 -DE/DX = 0.0 ! ! D119 D(36,33,34,29) 179.8592 -DE/DX = 0.0 ! ! D120 D(36,33,34,35) -0.3487 -DE/DX = 0.0 ! ! D121 D(3,40,41,42) -179.8708 -DE/DX = 0.0 ! ! D122 D(3,40,41,50) 0.3413 -DE/DX = 0.0 ! ! D123 D(45,40,41,42) 0.1347 -DE/DX = 0.0 ! ! D124 D(45,40,41,50) -179.6532 -DE/DX = 0.0 ! ! D125 D(3,40,45,44) -179.8507 -DE/DX = 0.0 ! ! D126 D(3,40,45,46) 0.357 -DE/DX = 0.0 ! ! D127 D(41,40,45,44) 0.1439 -DE/DX = 0.0 ! ! D128 D(41,40,45,46) -179.6485 -DE/DX = 0.0 ! ! D129 D(40,41,42,43) -0.2775 -DE/DX = 0.0 ! ! D130 D(40,41,42,49) 179.8631 -DE/DX = 0.0 ! ! D131 D(50,41,42,43) 179.5095 -DE/DX = 0.0 ! ! D132 D(50,41,42,49) -0.3498 -DE/DX = 0.0 ! ! D133 D(41,42,43,44) 0.1395 -DE/DX = 0.0 ! ! D134 D(41,42,43,48) -179.8613 -DE/DX = 0.0 ! ! D135 D(49,42,43,44) 179.9981 -DE/DX = 0.0 ! ! D136 D(49,42,43,48) -0.0027 -DE/DX = 0.0 ! ! D137 D(42,43,44,45) 0.137 -DE/DX = 0.0 ! ! D138 D(42,43,44,47) 179.9983 -DE/DX = 0.0 ! ! D139 D(48,43,44,45) -179.8622 -DE/DX = 0.0 ! ! D140 D(48,43,44,47) -0.0009 -DE/DX = 0.0 ! ! D141 D(43,44,45,40) -0.281 -DE/DX = 0.0 ! ! D142 D(43,44,45,46) 179.5104 -DE/DX = 0.0 ! ! D143 D(47,44,45,40) 179.8571 -DE/DX = 0.0 ! ! D144 D(47,44,45,46) -0.3515 -DE/DX = 0.0 ! ! D145 D(2,51,52,53) -179.8703 -DE/DX = 0.0 ! ! D146 D(2,51,52,61) 0.3415 -DE/DX = 0.0 ! ! D147 D(56,51,52,53) 0.1341 -DE/DX = 0.0 ! ! D148 D(56,51,52,61) -179.6541 -DE/DX = 0.0 ! ! D149 D(2,51,56,55) -179.8513 -DE/DX = 0.0 ! ! D150 D(2,51,56,57) 0.3568 -DE/DX = 0.0 ! ! D151 D(52,51,56,55) 0.1443 -DE/DX = 0.0 ! ! D152 D(52,51,56,57) -179.6477 -DE/DX = 0.0 ! ! D153 D(51,52,53,54) -0.2772 -DE/DX = 0.0 ! ! D154 D(51,52,53,60) 179.8638 -DE/DX = 0.0 ! ! D155 D(61,52,53,54) 179.5101 -DE/DX = 0.0 ! ! D156 D(61,52,53,60) -0.3489 -DE/DX = 0.0 ! ! D157 D(52,53,54,55) 0.1396 -DE/DX = 0.0 ! ! D158 D(52,53,54,59) -179.8611 -DE/DX = 0.0 ! ! D159 D(60,53,54,55) 179.9979 -DE/DX = 0.0 ! ! D160 D(60,53,54,59) -0.0028 -DE/DX = 0.0 ! ! D161 D(53,54,55,56) 0.1367 -DE/DX = 0.0 ! ! D162 D(53,54,55,58) 179.9979 -DE/DX = 0.0 ! ! D163 D(59,54,55,56) -179.8626 -DE/DX = 0.0 ! ! D164 D(59,54,55,58) -0.0014 -DE/DX = 0.0 ! ! D165 D(54,55,56,51) -0.281 -DE/DX = 0.0 ! ! D166 D(54,55,56,57) 179.5101 -DE/DX = 0.0 ! ! D167 D(58,55,56,51) 179.8572 -DE/DX = 0.0 ! ! D168 D(58,55,56,57) -0.3518 -DE/DX = 0.0 ! ! D169 D(1,62,63,64) -179.8611 -DE/DX = 0.0 ! ! D170 D(1,62,63,72) 0.346 -DE/DX = 0.0 ! ! D171 D(67,62,63,64) 0.1382 -DE/DX = 0.0 ! ! D172 D(67,62,63,72) -179.6548 -DE/DX = 0.0 ! ! D173 D(1,62,67,66) -179.8641 -DE/DX = 0.0 ! ! D174 D(1,62,67,68) 0.3441 -DE/DX = 0.0 ! ! D175 D(63,62,67,66) 0.1366 -DE/DX = 0.0 ! ! D176 D(63,62,67,68) -179.6552 -DE/DX = 0.0 ! ! D177 D(62,63,64,65) -0.2758 -DE/DX = 0.0 ! ! D178 D(62,63,64,71) 179.8592 -DE/DX = 0.0 ! ! D179 D(72,63,64,65) 179.5163 -DE/DX = 0.0 ! ! D180 D(72,63,64,71) -0.3487 -DE/DX = 0.0 ! ! D181 D(63,64,65,66) 0.1362 -DE/DX = 0.0 ! ! D182 D(63,64,65,70) -179.8637 -DE/DX = 0.0 ! ! D183 D(71,64,65,66) -179.9994 -DE/DX = 0.0 ! ! D184 D(71,64,65,70) 0.0007 -DE/DX = 0.0 ! ! D185 D(64,65,66,67) 0.1365 -DE/DX = 0.0 ! ! D186 D(64,65,66,69) -179.9991 -DE/DX = 0.0 ! ! D187 D(70,65,66,67) -179.8636 -DE/DX = 0.0 ! ! D188 D(70,65,66,69) 0.0008 -DE/DX = 0.0 ! ! D189 D(65,66,67,62) -0.2751 -DE/DX = 0.0 ! ! D190 D(65,66,67,68) 179.5157 -DE/DX = 0.0 ! ! D191 D(69,66,67,62) 179.8598 -DE/DX = 0.0 ! ! D192 D(69,66,67,68) -0.3493 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.385756D-04 0.980495D-04 0.327058D-03 x -0.285918D-04 -0.726731D-04 -0.242411D-03 y 0.258957D-04 0.658204D-04 0.219553D-03 z 0.000000D+00 0.000000D+00 0.000000D+00 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.424531D+03 0.629090D+02 0.699957D+02 aniso 0.149004D+03 0.220801D+02 0.245675D+02 xx 0.473708D+03 0.701963D+02 0.781039D+02 yx -0.806062D+01 -0.119446D+01 -0.132902D+01 yy 0.328916D+03 0.487403D+02 0.542309D+02 zx 0.120480D+01 0.178533D+00 0.198645D+00 zy 0.218136D+02 0.323245D+01 0.359658D+01 zz 0.470968D+03 0.697903D+02 0.776522D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.18300829 -0.00075228 -0.15466890 6 1.99520944 -1.45784524 0.35333735 6 4.15579062 -1.21307044 -1.19514255 6 4.13841495 0.48946198 -3.25105753 6 1.96054671 1.94730842 -3.75844686 6 -0.20032462 1.70189955 -2.21049104 6 -2.51443878 3.24947963 -2.75019409 6 -2.49668049 5.87863224 -2.41774343 6 -4.64835402 7.31781750 -2.91373008 6 -6.85686594 6.15261561 -3.76306171 6 -6.89716814 3.53785308 -4.10661885 6 -4.74670940 2.10084667 -3.59923806 1 -4.79612677 0.06486680 -3.85669880 1 -8.60698190 2.61080643 -4.76730481 1 -8.53305515 7.27320416 -4.15402846 1 -4.59585610 9.35288216 -2.63964391 1 -0.77980158 6.79985544 -1.77153122 6 1.94290133 3.75739008 -5.94126281 6 3.46771312 5.92481913 -5.91820741 6 3.44891434 7.61162316 -7.94335149 6 1.91014919 7.15459613 -10.03618031 6 0.38793281 5.00118269 -10.08447993 6 0.40151128 3.32234480 -8.05266152 1 -0.79931382 1.65800924 -8.09646838 1 -0.81768100 4.62664829 -11.70484475 1 1.89745027 8.46594926 -11.61680700 1 4.64205753 9.28269752 -7.88586929 1 4.68100787 6.28470641 -4.30194642 6 6.43353136 0.74940302 -4.89613612 6 6.39516928 -0.06712438 -7.41705288 6 8.52903282 0.16820924 -8.94614949 6 10.73991964 1.23633408 -7.98294033 6 10.80056971 2.06129391 -5.47845398 6 8.66803049 1.81424893 -3.94936467 1 8.73340234 2.44652554 -1.99747517 1 12.51238397 2.89599846 -4.70882120 1 12.40219845 1.42431026 -9.17444362 1 8.46076618 -0.48059254 -10.89390994 1 4.67612794 -0.88640391 -8.18359423 6 6.46924506 -2.76197454 -0.65640029 6 7.90826656 -2.33725736 1.52812380 6 10.06179985 -3.77241190 2.02766585 6 10.80982064 -5.66872638 0.35402595 6 9.39056546 -6.11364448 -1.82413101 6 7.24375995 -4.66910839 -2.32559428 1 6.15655494 -5.01586811 -4.03195330 1 9.95587339 -7.58570565 -3.14050698 1 12.48528918 -6.79072902 0.74402587 1 11.15308773 -3.40976934 3.72970731 1 7.32863651 -0.87450602 2.84657215 6 2.01413054 -3.26529954 2.53832611 6 2.09888454 -5.88293340 2.13345525 6 2.11130410 -7.56432043 4.16318292 6 2.05012962 -6.65597081 6.63862198 6 1.97075149 -4.05461678 7.06674950 6 1.94761939 -2.37678584 5.03421298 1 1.87083009 -0.35499124 5.38111558 1 1.92249215 -3.32650385 8.98688066 1 2.06408628 -7.96478405 8.22134259 1 2.17328475 -9.58653255 3.80796527 1 2.16207484 -6.60274579 0.21204728 6 -2.47864297 -0.26160019 1.48953799 6 -3.25618060 1.72687597 3.05946030 6 -5.38666042 1.48437480 4.59214059 6 -6.78644667 -0.75101384 4.57395998 6 -6.03532230 -2.74202775 3.01564490 6 -3.89796469 -2.49961165 1.49254094 1 -3.31558026 -4.06236892 0.29566371 1 -7.11150296 -4.49141779 2.98656645 1 -8.44926429 -0.93991026 5.76456577 1 -5.95455980 3.04694458 5.79847446 1 -2.18434950 3.47757584 3.07186697 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.389252D-04 0.989381D-04 0.330022D-03 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.389252D-04 0.989381D-04 0.330022D-03 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.424531D+03 0.629090D+02 0.699957D+02 aniso 0.149004D+03 0.220801D+02 0.245675D+02 xx 0.456429D+03 0.676357D+02 0.752549D+02 yx -0.373054D+02 -0.552808D+01 -0.615082D+01 yy 0.396065D+03 0.586907D+02 0.653022D+02 zx -0.306948D+02 -0.454849D+01 -0.506088D+01 zy -0.643981D+02 -0.954281D+01 -0.106178D+02 zz 0.421099D+03 0.624004D+02 0.694299D+02 ---------------------------------------------------------------------- 1\1\GINC-COMPUTE-2-49\Freq\RB3LYP\6-31G(d)\C42H30\AVANAARTSEN\19-Apr-2 019\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq\\C42H30\\0,1\C,0.0091915781,-0.096434804,-0.0818150361\C,0.08350 2394,0.109173224,1.3137625624\C,1.340445496,0.1358028839,1.9578250912\ C,2.5230797247,-0.0427004876,1.2062178465\C,2.4487978966,-0.2477685536 ,-0.1894455092\C,1.1918334108,-0.2748534363,-0.8334346816\C,1.11279194 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Elapsed time: 0 days 23 hours 45 minutes 16.8 seconds. File lengths (MBytes): RWF= 3493 Int= 0 D2E= 0 Chk= 42 Scr= 1 Normal termination of Gaussian 16 at Fri Apr 19 04:55:57 2019.