Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/385220/Gau-12934.inp" -scrdir="/scratch/webmo-13362/385220/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 12935. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on 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 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 23-Jun-2019 ****************************************** -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/14=-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=2,16=1,25=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; 1/14=-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=2,16=1,25=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; 1/14=-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; ------------------ C26H16 [6]helicene ------------------ 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 1 B9 2 A8 3 D7 0 H 10 B10 1 A9 2 D8 0 H 9 B11 10 A10 1 D9 0 C 8 B12 9 A11 10 D10 0 C 13 B13 8 A12 9 D11 0 C 14 B14 13 A13 8 D12 0 C 7 B15 6 A14 1 D13 0 C 16 B16 7 A15 6 D14 0 C 17 B17 16 A16 7 D15 0 C 18 B18 17 A17 16 D16 0 C 15 B19 16 A18 7 D17 0 H 20 B20 15 A19 16 D18 0 H 19 B21 20 A20 15 D19 0 C 18 B22 19 A21 20 D20 0 C 23 B23 18 A22 19 D21 0 C 24 B24 23 A23 18 D22 0 C 17 B25 16 A24 7 D23 0 C 26 B26 17 A25 16 D24 0 C 27 B27 26 A26 17 D25 0 C 28 B28 27 A27 26 D26 0 C 25 B29 24 A28 23 D27 0 H 30 B30 25 A29 24 D28 0 H 29 B31 30 A30 25 D29 0 H 28 B32 29 A31 30 D30 0 H 27 B33 26 A32 17 D31 0 H 24 B34 23 A33 18 D32 0 H 23 B35 18 A34 19 D33 0 H 14 B36 15 A35 16 D34 0 H 13 B37 8 A36 9 D35 0 H 5 B38 6 A37 1 D36 0 H 4 B39 5 A38 6 D37 0 H 3 B40 4 A39 5 D38 0 H 2 B41 1 A40 6 D39 0 Variables: B1 1.34665 B2 1.33917 B3 1.33783 B4 1.34158 B5 1.35284 B6 1.36226 B7 1.35335 B8 1.34353 B9 1.34187 B10 1.10463 B11 1.10476 B12 1.34217 B13 1.33567 B14 1.34245 B15 1.36449 B16 1.36449 B17 1.35335 B18 1.34217 B19 1.34245 B20 1.10476 B21 1.1047 B22 1.34353 B23 1.3366 B24 1.34187 B25 1.36226 B26 1.35129 B27 1.34158 B28 1.33783 B29 1.34665 B30 1.10446 B31 1.10397 B32 1.10426 B33 1.1006 B34 1.10463 B35 1.10476 B36 1.10476 B37 1.1047 B38 1.1006 B39 1.10426 B40 1.10397 B41 1.10446 A1 120.90342 A2 118.57269 A3 119.80628 A4 121.67413 A5 121.13548 A6 116.03439 A7 121.51406 A8 118.3941 A9 121.78617 A10 118.05924 A11 117.63843 A12 119.17438 A13 119.71973 A14 125.35672 A15 126.23676 A16 118.53137 A17 120.83111 A18 121.17482 A19 121.76654 A20 118.6221 A21 117.63843 A22 120.39607 A23 119.16675 A24 125.35672 A25 123.3022 A26 123.13866 A27 119.80628 A28 118.3941 A29 121.25442 A30 120.77667 A31 119.77775 A32 122.00146 A33 118.75304 A34 121.53641 A35 121.76654 A36 121.91994 A37 122.00146 A38 120.40503 A39 120.56166 A40 121.25442 D1 2.0855 D2 -2.87014 D3 3.48814 D4 176.45677 D5 14.49318 D6 -13.92559 D7 -174.90769 D8 -0.67492 D9 -172.92223 D10 -174.56455 D11 174.77248 D12 9.71388 D13 -168.77018 D14 25.43095 D15 -157.90669 D16 -12.40469 D17 163.4245 D18 -176.60669 D19 -176.28313 D20 174.77248 D21 -174.56455 D22 6.04761 D23 25.43095 D24 15.80163 D25 -177.27727 D26 -1.88533 D27 173.01774 D28 3.092 D29 178.67482 D30 175.93145 D31 4.87098 D32 179.93297 D33 4.36885 D34 -176.60669 D35 0.97526 D36 -170.79687 D37 179.32071 D38 -179.46704 D39 -178.51217 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3467 estimate D2E/DX2 ! ! R2 R(1,6) 1.3528 estimate D2E/DX2 ! ! R3 R(1,10) 1.3419 estimate D2E/DX2 ! ! R4 R(2,3) 1.3392 estimate D2E/DX2 ! ! R5 R(2,42) 1.1045 estimate D2E/DX2 ! ! R6 R(3,4) 1.3378 estimate D2E/DX2 ! ! R7 R(3,41) 1.104 estimate D2E/DX2 ! ! R8 R(4,5) 1.3416 estimate D2E/DX2 ! ! R9 R(4,40) 1.1043 estimate D2E/DX2 ! ! R10 R(5,6) 1.3513 estimate D2E/DX2 ! ! R11 R(5,39) 1.1006 estimate D2E/DX2 ! ! R12 R(6,7) 1.3623 estimate D2E/DX2 ! ! R13 R(7,8) 1.3534 estimate D2E/DX2 ! ! R14 R(7,16) 1.3645 estimate D2E/DX2 ! ! R15 R(8,9) 1.3435 estimate D2E/DX2 ! ! R16 R(8,13) 1.3422 estimate D2E/DX2 ! ! R17 R(9,10) 1.3366 estimate D2E/DX2 ! ! R18 R(9,12) 1.1048 estimate D2E/DX2 ! ! R19 R(10,11) 1.1046 estimate D2E/DX2 ! ! R20 R(13,14) 1.3357 estimate D2E/DX2 ! ! R21 R(13,38) 1.1047 estimate D2E/DX2 ! ! R22 R(14,15) 1.3425 estimate D2E/DX2 ! ! R23 R(14,37) 1.1048 estimate D2E/DX2 ! ! R24 R(15,16) 1.3535 estimate D2E/DX2 ! ! R25 R(15,20) 1.3425 estimate D2E/DX2 ! ! R26 R(16,17) 1.3645 estimate D2E/DX2 ! ! R27 R(17,18) 1.3534 estimate D2E/DX2 ! ! R28 R(17,26) 1.3623 estimate D2E/DX2 ! ! R29 R(18,19) 1.3422 estimate D2E/DX2 ! ! R30 R(18,23) 1.3435 estimate D2E/DX2 ! ! R31 R(19,20) 1.3357 estimate D2E/DX2 ! ! R32 R(19,22) 1.1047 estimate D2E/DX2 ! ! R33 R(20,21) 1.1048 estimate D2E/DX2 ! ! R34 R(23,24) 1.3366 estimate D2E/DX2 ! ! R35 R(23,36) 1.1048 estimate D2E/DX2 ! ! R36 R(24,25) 1.3419 estimate D2E/DX2 ! ! R37 R(24,35) 1.1046 estimate D2E/DX2 ! ! R38 R(25,26) 1.3528 estimate D2E/DX2 ! ! R39 R(25,30) 1.3467 estimate D2E/DX2 ! ! R40 R(26,27) 1.3513 estimate D2E/DX2 ! ! R41 R(27,28) 1.3416 estimate D2E/DX2 ! ! R42 R(27,34) 1.1006 estimate D2E/DX2 ! ! R43 R(28,29) 1.3378 estimate D2E/DX2 ! ! R44 R(28,33) 1.1043 estimate D2E/DX2 ! ! R45 R(29,30) 1.3392 estimate D2E/DX2 ! ! R46 R(29,32) 1.104 estimate D2E/DX2 ! ! R47 R(30,31) 1.1045 estimate D2E/DX2 ! ! A1 A(2,1,6) 121.6741 estimate D2E/DX2 ! ! A2 A(2,1,10) 118.3941 estimate D2E/DX2 ! ! A3 A(6,1,10) 119.9124 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.9034 estimate D2E/DX2 ! ! A5 A(1,2,42) 121.2544 estimate D2E/DX2 ! ! A6 A(3,2,42) 117.8132 estimate D2E/DX2 ! ! A7 A(2,3,4) 118.5727 estimate D2E/DX2 ! ! A8 A(2,3,41) 120.7767 estimate D2E/DX2 ! ! A9 A(4,3,41) 120.5617 estimate D2E/DX2 ! ! A10 A(3,4,5) 119.8063 estimate D2E/DX2 ! ! A11 A(3,4,40) 119.7778 estimate D2E/DX2 ! ! A12 A(5,4,40) 120.405 estimate D2E/DX2 ! ! A13 A(4,5,6) 123.1387 estimate D2E/DX2 ! ! A14 A(4,5,39) 114.8284 estimate D2E/DX2 ! ! A15 A(6,5,39) 122.0015 estimate D2E/DX2 ! ! A16 A(1,6,5) 115.4178 estimate D2E/DX2 ! ! A17 A(1,6,7) 121.1355 estimate D2E/DX2 ! ! A18 A(5,6,7) 123.3022 estimate D2E/DX2 ! ! A19 A(6,7,8) 116.0344 estimate D2E/DX2 ! ! A20 A(6,7,16) 125.3567 estimate D2E/DX2 ! ! A21 A(8,7,16) 118.5314 estimate D2E/DX2 ! ! A22 A(7,8,9) 121.5141 estimate D2E/DX2 ! ! A23 A(7,8,13) 120.8311 estimate D2E/DX2 ! ! A24 A(9,8,13) 117.6384 estimate D2E/DX2 ! ! A25 A(8,9,10) 120.3961 estimate D2E/DX2 ! ! A26 A(8,9,12) 121.5364 estimate D2E/DX2 ! ! A27 A(10,9,12) 118.0592 estimate D2E/DX2 ! ! A28 A(1,10,9) 119.1667 estimate D2E/DX2 ! ! A29 A(1,10,11) 121.7862 estimate D2E/DX2 ! ! A30 A(9,10,11) 118.753 estimate D2E/DX2 ! ! A31 A(8,13,14) 119.1744 estimate D2E/DX2 ! ! A32 A(8,13,38) 121.9199 estimate D2E/DX2 ! ! A33 A(14,13,38) 118.6221 estimate D2E/DX2 ! ! A34 A(13,14,15) 119.7197 estimate D2E/DX2 ! ! A35 A(13,14,37) 118.4599 estimate D2E/DX2 ! ! A36 A(15,14,37) 121.7665 estimate D2E/DX2 ! ! A37 A(14,15,16) 121.1748 estimate D2E/DX2 ! ! A38 A(14,15,20) 117.6504 estimate D2E/DX2 ! ! A39 A(16,15,20) 121.1748 estimate D2E/DX2 ! ! A40 A(7,16,15) 116.8816 estimate D2E/DX2 ! ! A41 A(7,16,17) 126.2368 estimate D2E/DX2 ! ! A42 A(15,16,17) 116.8816 estimate D2E/DX2 ! ! A43 A(16,17,18) 118.5314 estimate D2E/DX2 ! ! A44 A(16,17,26) 125.3567 estimate D2E/DX2 ! ! A45 A(18,17,26) 116.0344 estimate D2E/DX2 ! ! A46 A(17,18,19) 120.8311 estimate D2E/DX2 ! ! A47 A(17,18,23) 121.5141 estimate D2E/DX2 ! ! A48 A(19,18,23) 117.6384 estimate D2E/DX2 ! ! A49 A(18,19,20) 119.1744 estimate D2E/DX2 ! ! A50 A(18,19,22) 121.9199 estimate D2E/DX2 ! ! A51 A(20,19,22) 118.6221 estimate D2E/DX2 ! ! A52 A(15,20,19) 119.7197 estimate D2E/DX2 ! ! A53 A(15,20,21) 121.7665 estimate D2E/DX2 ! ! A54 A(19,20,21) 118.4599 estimate D2E/DX2 ! ! A55 A(18,23,24) 120.3961 estimate D2E/DX2 ! ! A56 A(18,23,36) 121.5364 estimate D2E/DX2 ! ! A57 A(24,23,36) 118.0592 estimate D2E/DX2 ! ! A58 A(23,24,25) 119.1667 estimate D2E/DX2 ! ! A59 A(23,24,35) 118.753 estimate D2E/DX2 ! ! A60 A(25,24,35) 121.7862 estimate D2E/DX2 ! ! A61 A(24,25,26) 119.9124 estimate D2E/DX2 ! ! A62 A(24,25,30) 118.3941 estimate D2E/DX2 ! ! A63 A(26,25,30) 121.6741 estimate D2E/DX2 ! ! A64 A(17,26,25) 121.1355 estimate D2E/DX2 ! ! A65 A(17,26,27) 123.3022 estimate D2E/DX2 ! ! A66 A(25,26,27) 115.4178 estimate D2E/DX2 ! ! A67 A(26,27,28) 123.1387 estimate D2E/DX2 ! ! A68 A(26,27,34) 122.0015 estimate D2E/DX2 ! ! A69 A(28,27,34) 114.8284 estimate D2E/DX2 ! ! A70 A(27,28,29) 119.8063 estimate D2E/DX2 ! ! A71 A(27,28,33) 120.405 estimate D2E/DX2 ! ! A72 A(29,28,33) 119.7778 estimate D2E/DX2 ! ! A73 A(28,29,30) 118.5727 estimate D2E/DX2 ! ! A74 A(28,29,32) 120.5617 estimate D2E/DX2 ! ! A75 A(30,29,32) 120.7767 estimate D2E/DX2 ! ! A76 A(25,30,29) 120.9034 estimate D2E/DX2 ! ! A77 A(25,30,31) 121.2544 estimate D2E/DX2 ! ! A78 A(29,30,31) 117.8132 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 3.4881 estimate D2E/DX2 ! ! D2 D(6,1,2,42) -178.5122 estimate D2E/DX2 ! ! D3 D(10,1,2,3) -174.9077 estimate D2E/DX2 ! ! D4 D(10,1,2,42) 3.092 estimate D2E/DX2 ! ! D5 D(2,1,6,5) -7.7732 estimate D2E/DX2 ! ! D6 D(2,1,6,7) 176.4568 estimate D2E/DX2 ! ! D7 D(10,1,6,5) 170.5988 estimate D2E/DX2 ! ! D8 D(10,1,6,7) -5.1713 estimate D2E/DX2 ! ! D9 D(2,1,10,9) 173.0177 estimate D2E/DX2 ! ! D10 D(2,1,10,11) -0.6749 estimate D2E/DX2 ! ! D11 D(6,1,10,9) -5.4072 estimate D2E/DX2 ! ! D12 D(6,1,10,11) -179.0999 estimate D2E/DX2 ! ! D13 D(1,2,3,4) 2.0855 estimate D2E/DX2 ! ! D14 D(1,2,3,41) 178.6748 estimate D2E/DX2 ! ! D15 D(42,2,3,4) -175.9812 estimate D2E/DX2 ! ! D16 D(42,2,3,41) 0.6082 estimate D2E/DX2 ! ! D17 D(2,3,4,5) -2.8701 estimate D2E/DX2 ! ! D18 D(2,3,4,40) 175.9314 estimate D2E/DX2 ! ! D19 D(41,3,4,5) -179.467 estimate D2E/DX2 ! ! D20 D(41,3,4,40) -0.6655 estimate D2E/DX2 ! ! D21 D(3,4,5,6) -1.8853 estimate D2E/DX2 ! ! D22 D(3,4,5,39) 176.1074 estimate D2E/DX2 ! ! D23 D(40,4,5,6) 179.3207 estimate D2E/DX2 ! ! D24 D(40,4,5,39) -2.6866 estimate D2E/DX2 ! ! D25 D(4,5,6,1) 7.0549 estimate D2E/DX2 ! ! D26 D(4,5,6,7) -177.2773 estimate D2E/DX2 ! ! D27 D(39,5,6,1) -170.7969 estimate D2E/DX2 ! ! D28 D(39,5,6,7) 4.871 estimate D2E/DX2 ! ! D29 D(1,6,7,8) 14.4932 estimate D2E/DX2 ! ! D30 D(1,6,7,16) -168.7702 estimate D2E/DX2 ! ! D31 D(5,6,7,8) -160.935 estimate D2E/DX2 ! ! D32 D(5,6,7,16) 15.8016 estimate D2E/DX2 ! ! D33 D(6,7,8,9) -13.9256 estimate D2E/DX2 ! ! D34 D(6,7,8,13) 164.5661 estimate D2E/DX2 ! ! D35 D(16,7,8,9) 169.1036 estimate D2E/DX2 ! ! D36 D(16,7,8,13) -12.4047 estimate D2E/DX2 ! ! D37 D(6,7,16,15) -154.5691 estimate D2E/DX2 ! ! D38 D(6,7,16,17) 25.4309 estimate D2E/DX2 ! ! D39 D(8,7,16,15) 22.0933 estimate D2E/DX2 ! ! D40 D(8,7,16,17) -157.9067 estimate D2E/DX2 ! ! D41 D(7,8,9,10) 3.9735 estimate D2E/DX2 ! ! D42 D(7,8,9,12) -177.0931 estimate D2E/DX2 ! ! D43 D(13,8,9,10) -174.5645 estimate D2E/DX2 ! ! D44 D(13,8,9,12) 4.3688 estimate D2E/DX2 ! ! D45 D(7,8,13,14) -3.7761 estimate D2E/DX2 ! ! D46 D(7,8,13,38) -177.5733 estimate D2E/DX2 ! ! D47 D(9,8,13,14) 174.7725 estimate D2E/DX2 ! ! D48 D(9,8,13,38) 0.9753 estimate D2E/DX2 ! ! D49 D(8,9,10,1) 6.0476 estimate D2E/DX2 ! ! D50 D(8,9,10,11) 179.933 estimate D2E/DX2 ! ! D51 D(12,9,10,1) -172.9222 estimate D2E/DX2 ! ! D52 D(12,9,10,11) 0.9631 estimate D2E/DX2 ! ! D53 D(8,13,14,15) 9.7139 estimate D2E/DX2 ! ! D54 D(8,13,14,37) -172.9066 estimate D2E/DX2 ! ! D55 D(38,13,14,15) -176.2831 estimate D2E/DX2 ! ! D56 D(38,13,14,37) 1.0964 estimate D2E/DX2 ! ! D57 D(13,14,15,16) 0.6835 estimate D2E/DX2 ! ! D58 D(13,14,15,20) -179.3165 estimate D2E/DX2 ! ! D59 D(37,14,15,16) -176.6067 estimate D2E/DX2 ! ! D60 D(37,14,15,20) 3.3933 estimate D2E/DX2 ! ! D61 D(14,15,16,7) -16.5755 estimate D2E/DX2 ! ! D62 D(14,15,16,17) 163.4245 estimate D2E/DX2 ! ! D63 D(20,15,16,7) 163.4245 estimate D2E/DX2 ! ! D64 D(20,15,16,17) -16.5755 estimate D2E/DX2 ! ! D65 D(14,15,20,19) -179.3165 estimate D2E/DX2 ! ! D66 D(14,15,20,21) 3.3933 estimate D2E/DX2 ! ! D67 D(16,15,20,19) 0.6835 estimate D2E/DX2 ! ! D68 D(16,15,20,21) -176.6067 estimate D2E/DX2 ! ! D69 D(7,16,17,18) -157.9067 estimate D2E/DX2 ! ! D70 D(7,16,17,26) 25.4309 estimate D2E/DX2 ! ! D71 D(15,16,17,18) 22.0933 estimate D2E/DX2 ! ! D72 D(15,16,17,26) -154.5691 estimate D2E/DX2 ! ! D73 D(16,17,18,19) -12.4047 estimate D2E/DX2 ! ! D74 D(16,17,18,23) 169.1036 estimate D2E/DX2 ! ! D75 D(26,17,18,19) 164.5661 estimate D2E/DX2 ! ! D76 D(26,17,18,23) -13.9256 estimate D2E/DX2 ! ! D77 D(16,17,26,25) -168.7702 estimate D2E/DX2 ! ! D78 D(16,17,26,27) 15.8016 estimate D2E/DX2 ! ! D79 D(18,17,26,25) 14.4932 estimate D2E/DX2 ! ! D80 D(18,17,26,27) -160.935 estimate D2E/DX2 ! ! D81 D(17,18,19,20) -3.7761 estimate D2E/DX2 ! ! D82 D(17,18,19,22) -177.5733 estimate D2E/DX2 ! ! D83 D(23,18,19,20) 174.7725 estimate D2E/DX2 ! ! D84 D(23,18,19,22) 0.9753 estimate D2E/DX2 ! ! D85 D(17,18,23,24) 3.9735 estimate D2E/DX2 ! ! D86 D(17,18,23,36) -177.0931 estimate D2E/DX2 ! ! D87 D(19,18,23,24) -174.5645 estimate D2E/DX2 ! ! D88 D(19,18,23,36) 4.3688 estimate D2E/DX2 ! ! D89 D(18,19,20,15) 9.7139 estimate D2E/DX2 ! ! D90 D(18,19,20,21) -172.9066 estimate D2E/DX2 ! ! D91 D(22,19,20,15) -176.2831 estimate D2E/DX2 ! ! D92 D(22,19,20,21) 1.0964 estimate D2E/DX2 ! ! D93 D(18,23,24,25) 6.0476 estimate D2E/DX2 ! ! D94 D(18,23,24,35) 179.933 estimate D2E/DX2 ! ! D95 D(36,23,24,25) -172.9222 estimate D2E/DX2 ! ! D96 D(36,23,24,35) 0.9631 estimate D2E/DX2 ! ! D97 D(23,24,25,26) -5.4072 estimate D2E/DX2 ! ! D98 D(23,24,25,30) 173.0177 estimate D2E/DX2 ! ! D99 D(35,24,25,26) -179.0999 estimate D2E/DX2 ! ! D100 D(35,24,25,30) -0.6749 estimate D2E/DX2 ! ! D101 D(24,25,26,17) -5.1713 estimate D2E/DX2 ! ! D102 D(24,25,26,27) 170.5988 estimate D2E/DX2 ! ! D103 D(30,25,26,17) 176.4568 estimate D2E/DX2 ! ! D104 D(30,25,26,27) -7.7732 estimate D2E/DX2 ! ! D105 D(24,25,30,29) -174.9077 estimate D2E/DX2 ! ! D106 D(24,25,30,31) 3.092 estimate D2E/DX2 ! ! D107 D(26,25,30,29) 3.4881 estimate D2E/DX2 ! ! D108 D(26,25,30,31) -178.5122 estimate D2E/DX2 ! ! D109 D(17,26,27,28) -177.2773 estimate D2E/DX2 ! ! D110 D(17,26,27,34) 4.871 estimate D2E/DX2 ! ! D111 D(25,26,27,28) 7.0549 estimate D2E/DX2 ! ! D112 D(25,26,27,34) -170.7969 estimate D2E/DX2 ! ! D113 D(26,27,28,29) -1.8853 estimate D2E/DX2 ! ! D114 D(26,27,28,33) 179.3207 estimate D2E/DX2 ! ! D115 D(34,27,28,29) 176.1074 estimate D2E/DX2 ! ! D116 D(34,27,28,33) -2.6866 estimate D2E/DX2 ! ! D117 D(27,28,29,30) -2.8701 estimate D2E/DX2 ! ! D118 D(27,28,29,32) -179.467 estimate D2E/DX2 ! ! D119 D(33,28,29,30) 175.9314 estimate D2E/DX2 ! ! D120 D(33,28,29,32) -0.6655 estimate D2E/DX2 ! ! D121 D(28,29,30,25) 2.0855 estimate D2E/DX2 ! ! D122 D(28,29,30,31) -175.9812 estimate D2E/DX2 ! ! D123 D(32,29,30,25) 178.6748 estimate D2E/DX2 ! ! D124 D(32,29,30,31) 0.6082 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 252 maximum allowed number of steps= 252. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.346651 3 6 0 1.149056 0.000000 2.034440 4 6 0 2.301089 0.042756 1.355626 5 6 0 2.285729 0.026052 0.014240 6 6 0 1.149200 -0.070049 -0.710360 7 6 0 1.133201 -0.141270 -2.070663 8 6 0 -0.041930 0.165499 -2.667758 9 6 0 -1.185240 0.248060 -1.966966 10 6 0 -1.175780 0.104777 -0.638104 11 1 0 -2.131321 0.178823 -0.088858 12 1 0 -2.152251 0.451774 -2.460802 13 6 0 -0.097401 0.427972 -3.982841 14 6 0 1.035877 0.458406 -4.689078 15 6 0 2.181038 0.038588 -4.128245 16 6 0 2.208797 -0.430438 -2.858892 17 6 0 3.309698 -1.147184 -2.489945 18 6 0 4.456511 -0.975494 -3.187730 19 6 0 4.457618 -0.319404 -4.358609 20 6 0 3.297694 0.100383 -4.870830 21 1 0 3.296790 0.532213 -5.887692 22 1 0 5.375596 -0.202961 -4.962034 23 6 0 5.624644 -1.477458 -2.753468 24 6 0 5.668346 -2.232415 -1.651369 25 6 0 4.519590 -2.584250 -1.053718 26 6 0 3.345026 -2.085658 -1.503148 27 6 0 2.235961 -2.645789 -0.971918 28 6 0 2.271976 -3.530536 0.035930 29 6 0 3.449759 -3.922870 0.534625 30 6 0 4.571391 -3.459508 -0.031609 31 1 0 5.535772 -3.843586 0.345612 32 1 0 3.494215 -4.656888 1.358025 33 1 0 1.336148 -3.952060 0.443268 34 1 0 1.229772 -2.431594 -1.363103 35 1 0 6.643158 -2.632081 -1.319373 36 1 0 6.568950 -1.297535 -3.297892 37 1 0 0.991527 0.791207 -5.741580 38 1 0 -1.039474 0.718644 -4.481212 39 1 0 3.272979 0.131850 -0.460592 40 1 0 3.257790 0.111600 1.902768 41 1 0 1.146744 0.021936 3.138188 42 1 0 -0.943600 0.032956 1.919690 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346651 0.000000 3 C 2.336509 1.339173 0.000000 4 C 2.671060 2.301504 1.337833 0.000000 5 C 2.285922 2.645857 2.318170 1.341578 0.000000 6 C 1.352841 2.357300 2.745694 2.368094 1.351288 7 C 2.364688 3.603073 4.107564 3.624539 2.388124 8 C 2.673216 4.018038 4.853504 4.657512 3.553949 9 C 2.309823 3.527943 4.639151 4.820400 4.002760 10 C 1.341870 2.309262 3.543774 4.008419 3.523322 11 H 2.140655 2.575887 3.911681 4.663829 4.420894 12 H 3.300277 4.396928 5.595527 5.879171 5.099288 13 C 4.006953 5.347535 6.159910 5.865184 4.670921 14 C 4.823964 6.141107 6.740077 6.189666 4.885719 15 C 4.669135 5.893463 6.248613 5.485187 4.143827 16 C 3.638313 4.769764 5.025238 4.242003 2.910187 17 C 4.297669 5.195152 5.143390 4.149899 2.948887 18 C 5.565402 6.432161 6.257947 5.130766 3.995998 19 C 6.242584 7.247232 7.205531 6.118354 4.894716 20 C 5.883013 7.038603 7.232529 6.305973 4.989339 21 H 6.768825 7.967922 8.225338 7.327799 6.009262 22 H 7.318470 8.290822 8.176520 7.030348 5.861998 23 C 6.434367 7.115509 6.718469 5.499247 4.590108 24 C 6.311960 6.789841 6.244425 5.055377 4.395113 25 C 5.311814 5.732959 5.251245 4.198553 3.597825 26 C 4.218842 4.864209 4.656907 3.713831 2.807828 27 C 3.597825 4.168391 4.149669 3.556681 2.848460 28 C 4.198553 4.398243 4.209474 3.809312 3.556681 29 C 5.251245 5.286694 4.788694 4.209474 4.149669 30 C 5.732959 5.896220 5.286694 4.398243 4.168391 31 H 6.748139 6.813223 6.071950 5.156254 5.064256 32 H 5.978325 5.822050 5.257747 4.848732 5.019574 33 H 4.195302 4.268509 4.264459 4.209758 4.112317 34 H 3.046808 3.842884 4.178811 3.829048 3.008678 35 H 7.266371 7.626735 6.954212 5.758814 5.275545 36 H 7.463966 8.149017 7.713145 6.454940 5.573875 37 H 5.880041 7.200844 7.817756 7.255719 5.948940 38 H 4.655987 5.963299 6.910849 6.759058 5.634336 39 H 3.307858 3.741110 3.279271 2.061833 1.100600 40 H 3.774411 3.306798 2.115786 1.104256 2.125737 41 H 3.341216 2.127230 1.103968 2.123787 3.325110 42 H 2.139317 1.104464 2.096059 3.293368 3.749581 6 7 8 9 10 6 C 0.000000 7 C 1.362260 0.000000 8 C 2.303406 1.353352 0.000000 9 C 2.670180 2.353189 1.343534 0.000000 10 C 2.332664 2.728399 2.325683 1.336598 0.000000 11 H 3.348137 3.832377 3.319105 2.104080 1.104632 12 H 3.773053 3.361266 2.139683 1.104755 2.096695 13 C 3.537114 2.344109 1.342167 2.297720 3.529111 14 C 4.015258 2.687969 2.309371 3.519588 4.628917 15 C 3.571894 2.316021 2.662839 4.005850 4.842901 16 C 2.422563 1.364488 2.336117 3.574266 4.083346 17 C 2.999148 2.434091 3.603909 4.735470 5.011610 18 C 4.230307 3.603909 4.669926 5.900568 6.276168 19 C 4.931280 4.039576 4.831153 6.154983 6.764412 20 C 4.685572 3.547444 4.001356 5.343307 6.158568 21 H 5.637342 4.438964 4.652902 5.961663 6.909758 22 H 5.996400 5.134369 5.894832 7.226231 7.855673 23 C 5.117097 4.735470 5.900568 7.068982 7.295478 24 C 5.097450 5.011610 6.276168 7.295478 7.302824 25 C 4.218842 4.297669 5.565402 6.434367 6.311960 26 C 3.084290 2.999148 4.230307 5.117097 5.097450 27 C 2.807828 2.948887 3.995998 4.590108 4.395113 28 C 3.713831 4.149899 5.130766 5.499247 5.055377 29 C 4.656907 5.143390 6.257947 6.718469 6.244425 30 C 4.864209 5.195152 6.432161 7.115509 6.789841 31 H 5.881893 6.239244 7.500928 8.201316 7.848707 32 H 5.551252 6.141750 7.208790 7.550587 6.961813 33 H 4.054111 4.569810 5.341524 5.459637 4.892553 34 H 2.451419 2.399073 3.172418 3.657523 3.570081 35 H 6.092493 6.093291 7.371227 8.366505 8.312058 36 H 6.129904 5.691257 6.800093 8.017960 8.307936 37 H 5.106838 3.790148 3.302715 4.391018 5.586938 38 H 4.430762 3.357188 2.142353 2.562056 3.894212 39 H 2.147926 2.691760 3.982629 4.707269 4.452382 40 H 3.362675 4.512868 5.637443 5.893554 5.110051 41 H 3.849648 5.211425 5.928116 5.617106 4.434114 42 H 3.362676 4.501819 4.677100 3.900097 2.569315 11 12 13 14 15 11 H 0.000000 12 H 2.387689 0.000000 13 C 4.400229 2.557261 0.000000 14 C 5.592078 3.889656 1.335670 0.000000 15 C 5.910394 4.661382 2.316041 1.342450 0.000000 16 C 5.184680 4.467159 2.705306 2.348481 1.353520 17 C 6.093291 5.691257 4.039576 3.547444 2.316021 18 C 7.371227 6.800093 4.831153 4.001356 2.662839 19 C 7.867218 6.920026 4.631195 3.524558 2.316041 20 C 7.235165 5.969390 3.524558 2.297179 1.342450 21 H 7.950833 6.437553 3.893565 2.560049 2.141079 22 H 8.958092 7.959480 5.595587 4.398303 3.310401 23 C 8.366505 8.017960 6.154983 5.343307 4.005850 24 C 8.312058 8.307936 6.764412 6.158568 4.842901 25 C 7.266371 7.463966 6.242584 5.883013 4.669135 26 C 6.092493 6.129904 4.931280 4.685572 3.571894 27 C 5.275545 5.573875 4.894716 4.989339 4.143827 28 C 5.758814 6.454940 6.118354 6.305973 5.485187 29 C 6.954212 7.713145 7.205531 7.232529 6.248613 30 C 7.626735 8.149017 7.247232 7.038603 5.893463 31 H 8.669075 9.242931 8.289412 8.006515 6.807416 32 H 7.558057 8.518477 8.202461 8.293196 7.339693 33 H 5.419474 6.324263 6.389851 6.773725 6.126814 34 H 4.442400 4.577863 4.098967 4.410419 3.827886 35 H 9.295527 9.390008 7.867218 7.235165 5.910394 36 H 9.390008 8.934212 6.920026 5.969390 4.661382 37 H 6.486946 4.556541 2.100206 1.104756 2.141079 38 H 4.558104 2.321971 1.104701 2.101907 3.310401 39 H 5.417274 5.791055 4.883993 4.794930 3.827886 40 H 5.745747 6.958808 6.782167 6.964883 6.126814 41 H 4.602624 6.512819 7.240291 7.840209 7.339693 42 H 2.337996 4.563437 5.975949 6.911957 6.807416 16 17 18 19 20 16 C 0.000000 17 C 1.364488 0.000000 18 C 2.336117 1.353352 0.000000 19 C 2.705306 2.344109 1.342167 0.000000 20 C 2.348481 2.687969 2.309371 1.335670 0.000000 21 H 3.359175 3.790148 3.302715 2.100206 1.104756 22 H 3.808356 3.357188 2.142353 1.104701 2.101907 23 C 3.574266 2.353189 1.343534 2.297720 3.519588 24 C 4.083346 2.728399 2.325683 3.529111 4.628917 25 C 3.638313 2.364688 2.673216 4.006953 4.823964 26 C 2.422563 1.362260 2.303406 3.537114 4.015258 27 C 2.910187 2.388124 3.553949 4.670921 4.885719 28 C 4.242003 3.624539 4.657512 5.865184 6.189666 29 C 5.025238 4.107564 4.853504 6.159910 6.740077 30 C 4.769764 3.603073 4.018038 5.347535 6.141107 31 H 5.743447 4.501819 4.677100 5.975949 6.911957 32 H 6.107173 5.211425 5.928116 7.240291 7.840209 33 H 4.905874 4.512868 5.637443 6.782167 6.964883 34 H 2.683374 2.691760 3.982629 4.883993 4.794930 35 H 5.184680 3.832377 3.319105 4.400229 5.592078 36 H 4.467159 3.361266 2.139683 2.557261 3.889656 37 H 3.359175 4.438964 4.652902 3.893565 2.560049 38 H 3.808356 5.134369 5.894832 5.595587 4.398303 39 H 2.683374 2.399073 3.172418 4.098967 4.410419 40 H 4.905874 4.569810 5.341524 6.389851 6.773725 41 H 6.107173 6.141750 7.208790 8.202461 8.293196 42 H 5.743447 6.239244 7.500928 8.289412 8.006515 21 22 23 24 25 21 H 0.000000 22 H 2.391393 0.000000 23 C 4.391018 2.562056 0.000000 24 C 5.586938 3.894212 1.336598 0.000000 25 C 5.880041 4.655987 2.309823 1.341870 0.000000 26 C 5.106838 4.430762 2.670180 2.332664 1.352841 27 C 5.948940 5.634336 4.002760 3.523322 2.285922 28 C 7.255719 6.759057 4.820400 4.008419 2.671060 29 C 7.817756 6.910849 4.639151 3.543774 2.336509 30 C 7.200844 5.963299 3.527943 2.309262 1.346651 31 H 7.938182 6.438238 3.900097 2.569315 2.139317 32 H 8.914379 7.957399 5.617106 4.434114 3.341216 33 H 8.002117 7.719467 5.893554 5.110051 3.774411 34 H 5.790390 5.925113 4.707269 4.452382 3.307858 35 H 6.486946 4.558104 2.104080 1.104632 2.140655 36 H 4.556541 2.321971 1.104755 2.096695 3.300277 37 H 2.324363 4.562469 5.961663 6.909758 6.768825 38 H 4.562469 6.498744 7.226231 7.855673 7.318470 39 H 5.441899 4.979565 3.657523 3.570081 3.046808 40 H 7.801903 7.190936 5.459637 4.892553 4.195302 41 H 9.292447 9.140424 7.550587 6.961813 5.978325 42 H 8.898617 9.345910 8.201316 7.848707 6.748139 26 27 28 29 30 26 C 0.000000 27 C 1.351288 0.000000 28 C 2.368094 1.341578 0.000000 29 C 2.745694 2.318170 1.337833 0.000000 30 C 2.357300 2.645857 2.301504 1.339173 0.000000 31 H 3.362676 3.749581 3.293368 2.096059 1.104464 32 H 3.849648 3.325110 2.123787 1.103968 2.127230 33 H 3.362675 2.125737 1.104256 2.115786 3.306798 34 H 2.147926 1.100600 2.061833 3.279271 3.741110 35 H 3.348137 4.420894 4.663829 3.911681 2.575887 36 H 3.773053 5.099288 5.879171 5.595527 4.396928 37 H 5.637342 6.009262 7.327799 8.225338 7.967922 38 H 5.996400 5.861998 7.030348 8.176520 8.290822 39 H 2.451419 3.008678 3.829048 4.178811 3.842884 40 H 4.054111 4.112317 4.209758 4.264459 4.268509 41 H 5.551252 5.019574 4.848732 5.257747 5.822050 42 H 5.881893 5.064256 5.156254 6.071950 6.813223 31 32 33 34 35 31 H 0.000000 32 H 2.419586 0.000000 33 H 4.202160 2.447614 0.000000 34 H 4.843043 4.181408 2.363496 0.000000 35 H 2.337996 4.602624 5.745747 5.417274 0.000000 36 H 4.563437 6.512819 6.958808 5.791055 2.387689 37 H 8.898617 9.292447 7.801903 5.441899 7.950833 38 H 9.345910 9.140424 7.190936 4.979565 8.958092 39 H 4.644813 5.127214 4.609404 3.400068 4.442400 40 H 4.822596 4.805321 4.726117 4.609404 5.419474 41 H 6.481073 5.529103 4.805321 5.127214 7.558057 42 H 7.712819 6.481073 4.822596 4.644813 8.669075 36 37 38 39 40 36 H 0.000000 37 H 6.437553 0.000000 38 H 7.959480 2.391393 0.000000 39 H 4.577863 5.790390 5.925113 0.000000 40 H 6.324263 8.002117 7.719467 2.363496 0.000000 41 H 8.518477 8.914379 7.957399 4.181408 2.447614 42 H 9.242931 7.938182 6.438238 4.843043 4.202160 41 42 41 H 0.000000 42 H 2.419586 0.000000 Stoichiometry C26H16 Framework group C2[C2(CC),X(C24H16)] Deg. of freedom 60 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.520082 2.604488 -1.102996 2 6 0 -0.948579 2.791335 -2.365908 3 6 0 -1.567553 1.809883 -3.034494 4 6 0 -1.790417 0.649708 -2.406702 5 6 0 -1.343518 0.472641 -1.154200 6 6 0 -0.632456 1.406489 -0.484651 7 6 0 -0.131244 1.209948 0.766713 8 6 0 0.197455 2.326599 1.457082 9 6 0 0.299790 3.521754 0.851924 10 6 0 0.000000 3.651412 -0.444150 11 1 0 0.092679 4.646840 -0.913986 12 1 0 0.614030 4.424704 1.405476 13 6 0 0.403785 2.280121 2.782481 14 6 0 0.207042 1.129775 3.432105 15 6 0 0.000000 0.000000 2.737184 16 6 0 0.000000 0.000000 1.383664 17 6 0 0.131244 -1.209948 0.766713 18 6 0 -0.197455 -2.326599 1.457082 19 6 0 -0.403785 -2.280121 2.782481 20 6 0 -0.207042 -1.129775 3.432105 21 1 0 -0.263937 -1.131814 4.535393 22 1 0 -0.634110 -3.186898 3.369906 23 6 0 -0.299790 -3.521754 0.851924 24 6 0 0.000000 -3.651412 -0.444150 25 6 0 0.520082 -2.604488 -1.102996 26 6 0 0.632456 -1.406489 -0.484651 27 6 0 1.343518 -0.472641 -1.154200 28 6 0 1.790417 -0.649708 -2.406702 29 6 0 1.567553 -1.809883 -3.034494 30 6 0 0.948579 -2.791335 -2.365908 31 1 0 0.831398 -3.765723 -2.872542 32 1 0 1.937296 -1.972214 -4.061959 33 1 0 2.358359 0.148952 -2.915585 34 1 0 1.629496 0.484623 -0.692480 35 1 0 -0.092679 -4.646840 -0.913986 36 1 0 -0.614030 -4.424704 1.405476 37 1 0 0.263937 1.131814 4.535393 38 1 0 0.634110 3.186898 3.369906 39 1 0 -1.629496 -0.484623 -0.692480 40 1 0 -2.358359 -0.148952 -2.915585 41 1 0 -1.937296 1.972214 -4.061959 42 1 0 -0.831398 3.765723 -2.872542 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3160557 0.2769066 0.1706489 Standard basis: 6-31G(d) (6D, 7F) There are 214 symmetry adapted cartesian basis functions of A symmetry. There are 208 symmetry adapted cartesian basis functions of B symmetry. There are 214 symmetry adapted basis functions of A symmetry. There are 208 symmetry adapted basis functions of B symmetry. 422 basis functions, 792 primitive gaussians, 422 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2234.2941405536 Hartrees. NAtoms= 42 NActive= 42 NUniq= 22 SFac= 3.64D+00 NAtFMM= 60 NAOKFM=F Big=F 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= 422 RedAO= T EigKep= 6.39D-05 NBF= 214 208 NBsUse= 422 1.00D-06 EigRej= -1.00D+00 NBFU= 214 208 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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= 0 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. Initial guess orbital symmetries: Occupied (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) Virtual (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) The electronic state of the initial guess is 1-A. 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) = -1000.28052797 A.U. after 16 cycles NFock= 16 Conv=0.33D-08 -V/T= 2.0042 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) Virtual (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.17605 -10.17365 -10.17355 -10.17341 -10.17330 Alpha occ. eigenvalues -- -10.17240 -10.17239 -10.17226 -10.17222 -10.17155 Alpha occ. eigenvalues -- -10.17155 -10.17099 -10.17099 -10.17096 -10.17027 Alpha occ. eigenvalues -- -10.17027 -10.17009 -10.17009 -10.16950 -10.16949 Alpha occ. eigenvalues -- -10.16899 -10.16898 -10.16777 -10.16777 -10.16665 Alpha occ. eigenvalues -- -10.16664 -0.93227 -0.90821 -0.88762 -0.86117 Alpha occ. eigenvalues -- -0.83610 -0.81301 -0.80768 -0.77499 -0.77367 Alpha occ. eigenvalues -- -0.74428 -0.74344 -0.71528 -0.71398 -0.65696 Alpha occ. eigenvalues -- -0.65313 -0.62493 -0.62315 -0.61963 -0.60352 Alpha occ. eigenvalues -- -0.57903 -0.55507 -0.53782 -0.53664 -0.52011 Alpha occ. eigenvalues -- -0.50681 -0.50000 -0.48803 -0.47254 -0.46227 Alpha occ. eigenvalues -- -0.45000 -0.44396 -0.44235 -0.43611 -0.43245 Alpha occ. eigenvalues -- -0.42848 -0.41983 -0.41221 -0.41118 -0.40922 Alpha occ. eigenvalues -- -0.39366 -0.38464 -0.38119 -0.37589 -0.36889 Alpha occ. eigenvalues -- -0.36601 -0.35876 -0.34714 -0.33440 -0.33193 Alpha occ. eigenvalues -- -0.32644 -0.31902 -0.31638 -0.30461 -0.29261 Alpha occ. eigenvalues -- -0.28329 -0.26689 -0.22830 -0.22098 -0.19941 Alpha occ. eigenvalues -- -0.19799 Alpha virt. eigenvalues -- -0.04835 -0.03889 -0.01011 -0.00508 0.04023 Alpha virt. eigenvalues -- 0.04311 0.06635 0.06938 0.09202 0.09516 Alpha virt. eigenvalues -- 0.10151 0.10942 0.11510 0.12050 0.13419 Alpha virt. eigenvalues -- 0.14352 0.15222 0.15254 0.16784 0.17404 Alpha virt. eigenvalues -- 0.17894 0.18083 0.19685 0.19801 0.20525 Alpha virt. eigenvalues -- 0.21002 0.21722 0.24270 0.26621 0.26654 Alpha virt. eigenvalues -- 0.28835 0.29552 0.30517 0.30799 0.32288 Alpha virt. eigenvalues -- 0.32589 0.33197 0.34271 0.34803 0.35361 Alpha virt. eigenvalues -- 0.36355 0.37182 0.37625 0.40061 0.41010 Alpha virt. eigenvalues -- 0.41479 0.44481 0.46078 0.46518 0.49045 Alpha virt. eigenvalues -- 0.49660 0.50659 0.50841 0.51132 0.52053 Alpha virt. eigenvalues -- 0.53028 0.53518 0.54186 0.54296 0.54774 Alpha virt. eigenvalues -- 0.55433 0.55582 0.56445 0.57386 0.57761 Alpha virt. eigenvalues -- 0.57959 0.58984 0.59532 0.59601 0.60035 Alpha virt. eigenvalues -- 0.60394 0.60941 0.61111 0.61251 0.61376 Alpha virt. eigenvalues -- 0.61476 0.61645 0.62294 0.62425 0.63018 Alpha virt. eigenvalues -- 0.63128 0.63456 0.63702 0.63932 0.64543 Alpha virt. eigenvalues -- 0.65158 0.65848 0.66100 0.66326 0.66883 Alpha virt. eigenvalues -- 0.67422 0.67918 0.67966 0.68483 0.69465 Alpha virt. eigenvalues -- 0.71534 0.72248 0.73364 0.74139 0.75634 Alpha virt. eigenvalues -- 0.76003 0.76548 0.77662 0.81967 0.82105 Alpha virt. eigenvalues -- 0.82479 0.83346 0.83358 0.84141 0.84255 Alpha virt. eigenvalues -- 0.84674 0.85020 0.85610 0.85979 0.86176 Alpha virt. eigenvalues -- 0.86904 0.87653 0.87767 0.88679 0.90287 Alpha virt. eigenvalues -- 0.90455 0.92700 0.93191 0.95679 0.97054 Alpha virt. eigenvalues -- 0.97536 0.97905 0.98563 0.98778 1.00670 Alpha virt. eigenvalues -- 1.00812 1.01407 1.01760 1.02600 1.03860 Alpha virt. eigenvalues -- 1.05318 1.05344 1.06149 1.06162 1.10030 Alpha virt. eigenvalues -- 1.11288 1.11730 1.11884 1.13950 1.15165 Alpha virt. eigenvalues -- 1.16178 1.16859 1.18801 1.19410 1.20316 Alpha virt. eigenvalues -- 1.21648 1.21923 1.22319 1.24064 1.24485 Alpha virt. eigenvalues -- 1.26440 1.27962 1.28688 1.29417 1.30043 Alpha virt. eigenvalues -- 1.30275 1.30637 1.31856 1.34371 1.35212 Alpha virt. eigenvalues -- 1.36700 1.37473 1.37983 1.39426 1.39779 Alpha virt. eigenvalues -- 1.42663 1.42727 1.44401 1.44570 1.47156 Alpha virt. eigenvalues -- 1.47364 1.48732 1.49517 1.50773 1.52134 Alpha virt. eigenvalues -- 1.52540 1.54242 1.55397 1.56060 1.56382 Alpha virt. eigenvalues -- 1.57392 1.59189 1.59512 1.60261 1.62089 Alpha virt. eigenvalues -- 1.63051 1.67927 1.68592 1.71324 1.75066 Alpha virt. eigenvalues -- 1.76455 1.78367 1.80774 1.81535 1.83084 Alpha virt. eigenvalues -- 1.84273 1.86245 1.86448 1.87053 1.87067 Alpha virt. eigenvalues -- 1.88248 1.89360 1.90842 1.91744 1.92136 Alpha virt. eigenvalues -- 1.92977 1.94156 1.94615 1.94960 1.95802 Alpha virt. eigenvalues -- 1.96820 1.97285 1.98270 1.99579 2.00024 Alpha virt. eigenvalues -- 2.01752 2.03991 2.04672 2.05038 2.06732 Alpha virt. eigenvalues -- 2.08312 2.08526 2.10034 2.10084 2.10875 Alpha virt. eigenvalues -- 2.11416 2.17089 2.17777 2.18849 2.21723 Alpha virt. eigenvalues -- 2.22201 2.23596 2.23704 2.24771 2.27866 Alpha virt. eigenvalues -- 2.28099 2.28405 2.30686 2.30944 2.31477 Alpha virt. eigenvalues -- 2.33873 2.33886 2.35527 2.35551 2.37015 Alpha virt. eigenvalues -- 2.37272 2.39035 2.39294 2.39778 2.39974 Alpha virt. eigenvalues -- 2.40505 2.41818 2.43252 2.43700 2.44181 Alpha virt. eigenvalues -- 2.45197 2.47946 2.48474 2.49626 2.50818 Alpha virt. eigenvalues -- 2.52106 2.53861 2.58591 2.66281 2.67300 Alpha virt. eigenvalues -- 2.67945 2.68668 2.68690 2.71600 2.72754 Alpha virt. eigenvalues -- 2.73538 2.74234 2.77448 2.78033 2.78716 Alpha virt. eigenvalues -- 2.78991 2.80790 2.81142 2.81859 2.84197 Alpha virt. eigenvalues -- 2.85010 2.85865 2.87800 2.89008 2.92952 Alpha virt. eigenvalues -- 2.93235 2.95826 2.96142 2.98081 2.99381 Alpha virt. eigenvalues -- 3.00124 3.01001 3.06585 3.09396 3.09997 Alpha virt. eigenvalues -- 3.15216 3.15446 3.19997 3.31162 3.51151 Alpha virt. eigenvalues -- 3.55609 3.60001 3.70169 3.71954 3.81875 Alpha virt. eigenvalues -- 4.11786 4.13586 4.14450 4.15016 4.15205 Alpha virt. eigenvalues -- 4.15575 4.16413 4.16631 4.17011 4.19196 Alpha virt. eigenvalues -- 4.21211 4.26890 4.30089 4.30634 4.32052 Alpha virt. eigenvalues -- 4.37734 4.39370 4.44021 4.44198 4.52104 Alpha virt. eigenvalues -- 4.57321 4.60841 4.67661 4.78382 4.92575 Alpha virt. eigenvalues -- 5.11585 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.764150 0.402278 0.026038 -0.057486 -0.041350 0.383211 2 C 0.402278 5.282099 0.470003 -0.008453 -0.134172 -0.000168 3 C 0.026038 0.470003 4.902151 0.523033 -0.001991 -0.061315 4 C -0.057486 -0.008453 0.523033 4.868250 0.489685 0.016056 5 C -0.041350 -0.134172 -0.001991 0.489685 5.354253 0.435455 6 C 0.383211 -0.000168 -0.061315 0.016056 0.435455 5.283499 7 C 0.043765 0.038036 -0.002604 0.015366 -0.176215 0.153569 8 C -0.081298 -0.002101 0.000129 -0.000569 0.022766 0.035032 9 C 0.048274 0.018168 -0.000956 0.000207 -0.003957 -0.150428 10 C 0.361119 -0.158125 0.016510 -0.001693 0.037425 0.031596 11 H -0.040666 -0.009801 0.000569 0.000021 -0.000367 0.003996 12 H 0.001265 -0.000447 0.000009 -0.000002 0.000045 0.002203 13 C -0.002294 -0.000083 0.000002 -0.000001 -0.000030 0.037756 14 C 0.000275 0.000004 0.000000 0.000001 -0.000069 -0.004426 15 C -0.000623 -0.000003 0.000000 0.000015 0.000834 0.014987 16 C 0.023754 0.000123 -0.000081 0.002252 -0.047269 -0.198894 17 C 0.001474 0.000002 -0.000023 -0.000200 -0.005535 -0.034467 18 C 0.000041 -0.000001 0.000001 -0.000069 -0.001492 0.002089 19 C 0.000000 0.000000 0.000000 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0.007512 12 H -0.000032 0.007393 0.000000 0.000000 0.000000 -0.000029 13 C -0.038803 0.351077 -0.000013 0.000000 0.000000 0.000000 14 C 0.351534 -0.038719 0.000009 0.000000 0.000000 0.000000 15 C -0.043049 0.002053 -0.000343 0.000000 0.000000 0.000000 16 C 0.004011 0.001709 -0.000722 0.000008 0.000000 0.000004 17 C -0.000229 0.000044 0.007227 0.000010 0.000000 0.000000 18 C -0.000013 -0.000002 0.001554 -0.000002 0.000000 0.000000 19 C 0.000791 0.000010 0.000007 0.000000 0.000000 0.000000 20 C -0.010713 -0.000415 -0.000055 0.000000 0.000000 0.000000 21 H 0.007268 -0.000031 0.000000 0.000000 0.000000 0.000000 22 H -0.000031 0.000000 0.000001 0.000000 0.000000 0.000000 23 C 0.000000 0.000000 0.000213 -0.000002 0.000000 0.000000 24 C 0.000000 0.000000 0.000765 -0.000016 0.000000 0.000000 25 C 0.000000 0.000000 -0.004657 0.000126 0.000000 0.000000 26 C 0.000005 0.000001 -0.000015 -0.000014 0.000001 0.000000 27 C 0.000000 0.000000 -0.005067 -0.000035 0.000003 0.000001 28 C 0.000000 0.000000 -0.000058 -0.000129 -0.000006 0.000002 29 C 0.000000 0.000000 0.000047 0.000079 -0.000002 0.000000 30 C 0.000000 0.000000 0.000098 0.000108 0.000000 0.000000 31 H 0.000000 0.000000 0.000003 0.000001 0.000000 0.000000 32 H 0.000000 0.000000 0.000000 0.000001 0.000000 0.000000 33 H 0.000000 0.000000 0.000000 -0.000003 0.000001 0.000001 34 H 0.000000 0.000001 0.000286 0.000000 0.000000 0.000003 35 H 0.000000 0.000000 0.000011 0.000000 0.000000 0.000000 36 H 0.000000 0.000000 0.000007 0.000000 0.000000 0.000000 37 H 0.608169 -0.005270 0.000000 0.000000 0.000000 0.000000 38 H -0.005270 0.608464 0.000000 0.000000 0.000000 0.000000 39 H 0.000000 0.000000 0.602879 -0.007624 -0.000293 0.000030 40 H 0.000000 0.000000 -0.007624 0.610966 -0.006464 -0.000286 41 H 0.000000 0.000000 -0.000293 -0.006464 0.616033 -0.006733 42 H 0.000000 0.000000 0.000030 -0.000286 -0.006733 0.618032 Mulliken charges: 1 1 C 0.214847 2 C -0.227758 3 C -0.129401 4 C -0.116378 5 C -0.234760 6 C 0.098670 7 C -0.018232 8 C 0.219891 9 C -0.236383 10 C -0.229330 11 H 0.121754 12 H 0.122793 13 C -0.233127 14 C -0.225669 15 C 0.205568 16 C 0.042900 17 C -0.018232 18 C 0.219891 19 C -0.233127 20 C -0.225669 21 H 0.123365 22 H 0.122518 23 C -0.236383 24 C -0.229330 25 C 0.214847 26 C 0.098670 27 C -0.234760 28 C -0.116378 29 C -0.129401 30 C -0.227758 31 H 0.121133 32 H 0.118158 33 H 0.121354 34 H 0.142320 35 H 0.121754 36 H 0.122793 37 H 0.123365 38 H 0.122518 39 H 0.142320 40 H 0.121354 41 H 0.118158 42 H 0.121133 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.214847 2 C -0.106625 3 C -0.011242 4 C 0.004976 5 C -0.092440 6 C 0.098670 7 C -0.018232 8 C 0.219891 9 C -0.113590 10 C -0.107576 13 C -0.110609 14 C -0.102304 15 C 0.205568 16 C 0.042900 17 C -0.018232 18 C 0.219891 19 C -0.110609 20 C -0.102304 23 C -0.113590 24 C -0.107576 25 C 0.214847 26 C 0.098670 27 C -0.092440 28 C 0.004976 29 C -0.011242 30 C -0.106625 Electronic spatial extent (au): = 6551.5032 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0668 Tot= 0.0668 Quadrupole moment (field-independent basis, Debye-Ang): XX= -148.8937 YY= -133.3837 ZZ= -132.9541 XY= 3.9822 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -10.4832 YY= 5.0268 ZZ= 5.4564 XY= 3.9822 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 8.8988 XYY= 0.0000 XXY= 0.0000 XXZ= -11.2630 XZZ= 0.0000 YZZ= 0.0000 YYZ= -1.8985 XYZ= 8.1515 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -873.7161 YYYY= -4079.0371 ZZZZ= -3594.1519 XXXY= 235.1609 XXXZ= 0.0000 YYYX= 266.7463 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -921.9434 XXZZ= -776.6164 YYZZ= -1270.8941 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 69.2538 N-N= 2.234294140554D+03 E-N=-6.789505800191D+03 KE= 9.961065250927D+02 Symmetry A KE= 5.299012937630D+02 Symmetry B KE= 4.662052313297D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.013957525 -0.005935550 0.017983954 2 6 -0.039393766 0.000590785 0.062679616 3 6 -0.019567063 -0.001266952 0.071736333 4 6 0.066643794 0.005993822 0.018131275 5 6 0.077479486 0.009512212 -0.007807082 6 6 0.023642968 0.002371367 0.015524004 7 6 -0.006570961 -0.004244003 -0.001874459 8 6 -0.007630886 -0.001285503 -0.009842021 9 6 -0.083530323 0.010212383 0.019113112 10 6 -0.085421245 0.007205409 -0.012469112 11 1 0.011053225 -0.002684334 -0.001642110 12 1 0.011807503 -0.002380180 -0.000171347 13 6 -0.033906848 0.020440861 -0.072932332 14 6 -0.050269680 0.029009292 -0.059099344 15 6 -0.000362087 0.006117967 -0.016557406 16 6 0.000104589 -0.001767177 0.004782613 17 6 0.006553651 0.004536478 0.001082915 18 6 0.007264146 0.007482079 -0.006928130 19 6 0.030782307 0.032352584 -0.069945608 20 6 0.047541699 0.017083725 -0.065644843 21 1 -0.005366424 -0.003799560 0.010089035 22 1 -0.006048987 -0.002313964 0.010008182 23 6 0.084050124 -0.018995142 0.004656172 24 6 0.084767325 0.003843480 -0.017433132 25 6 0.014721936 -0.006980230 0.016970765 26 6 -0.023059624 -0.012227767 0.011150940 27 6 -0.077849825 -0.003254816 -0.009127668 28 6 -0.065975472 -0.017286057 0.012429550 29 6 0.022328085 -0.045384343 0.054518754 30 6 0.041763321 -0.040627696 0.045674582 31 1 -0.006024055 0.006844730 -0.007360863 32 1 0.000535300 0.007412055 -0.006673188 33 1 0.007625665 0.004780748 -0.005706399 34 1 0.012816017 0.001326560 0.000422911 35 1 -0.011068940 0.002949858 0.000923507 36 1 -0.011770331 0.001752103 0.001871147 37 1 0.005804009 -0.003594040 0.009920693 38 1 0.006461772 -0.004660608 0.008867504 39 1 -0.012807823 -0.001465009 -0.000048218 40 1 -0.007906709 -0.000032120 -0.007145084 41 1 -0.000896898 -0.001302355 -0.009861845 42 1 0.005638550 -0.000331090 -0.010267376 ------------------------------------------------------------------- Cartesian Forces: Max 0.085421245 RMS 0.029141603 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.100215468 RMS 0.028007412 Search for a local minimum. Step number 1 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.02647 0.02664 0.02677 0.02696 0.02699 Eigenvalues --- 0.02755 0.02755 0.02782 0.02782 0.02797 Eigenvalues --- 0.02799 0.02807 0.02807 0.02822 0.02822 Eigenvalues --- 0.02829 0.02830 0.02839 0.02842 0.02843 Eigenvalues --- 0.02850 0.02876 0.02876 0.02885 0.02885 Eigenvalues --- 0.02889 0.02889 0.02890 0.02891 0.02894 Eigenvalues --- 0.02894 0.02907 0.02907 0.02908 0.02908 Eigenvalues --- 0.02913 0.02913 0.02931 0.02943 0.15907 Eigenvalues --- 0.15908 0.15910 0.15911 0.15971 0.15971 Eigenvalues --- 0.15985 0.15986 0.15991 0.15991 0.15993 Eigenvalues --- 0.15993 0.15997 0.15997 0.15998 0.15998 Eigenvalues --- 0.21991 0.21991 0.22329 0.22370 0.22473 Eigenvalues --- 0.22606 0.22694 0.22788 0.23751 0.24076 Eigenvalues --- 0.24077 0.24265 0.24349 0.24544 0.24603 Eigenvalues --- 0.24632 0.24698 0.24718 0.33162 0.33162 Eigenvalues --- 0.33162 0.33162 0.33168 0.33168 0.33175 Eigenvalues --- 0.33175 0.33193 0.33193 0.33216 0.33216 Eigenvalues --- 0.33247 0.33247 0.33616 0.33616 0.43660 Eigenvalues --- 0.44813 0.46011 0.46025 0.46403 0.49301 Eigenvalues --- 0.49304 0.49684 0.50127 0.50925 0.52051 Eigenvalues --- 0.53616 0.53929 0.54626 0.54998 0.55247 Eigenvalues --- 0.55468 0.55489 0.55940 0.55971 0.55972 Eigenvalues --- 0.56307 0.56307 0.56350 0.56350 0.57242 Eigenvalues --- 0.57253 0.57329 0.57376 0.57376 0.57407 RFO step: Lambda=-2.49027846D-01 EMin= 2.64739418D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.536 Iteration 1 RMS(Cart)= 0.08025807 RMS(Int)= 0.00021118 Iteration 2 RMS(Cart)= 0.00077729 RMS(Int)= 0.00003699 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00003699 ClnCor: largest displacement from symmetrization is 1.51D-12 for atom 40. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54480 0.07534 0.00000 0.05041 0.05043 2.59523 R2 2.55650 0.08769 0.00000 0.06052 0.06060 2.61710 R3 2.53577 0.09014 0.00000 0.05883 0.05880 2.59456 R4 2.53067 0.04997 0.00000 0.03228 0.03227 2.56294 R5 2.08714 -0.01015 0.00000 -0.00937 -0.00937 2.07776 R6 2.52814 0.07583 0.00000 0.04863 0.04859 2.57673 R7 2.08620 -0.00988 0.00000 -0.00911 -0.00911 2.07708 R8 2.53522 0.04988 0.00000 0.03240 0.03238 2.56759 R9 2.08674 -0.01039 0.00000 -0.00959 -0.00959 2.07715 R10 2.55356 0.07243 0.00000 0.04902 0.04904 2.60260 R11 2.07983 -0.01161 0.00000 -0.01064 -0.01064 2.06920 R12 2.57430 0.10005 0.00000 0.07029 0.07037 2.64466 R13 2.55746 0.08501 0.00000 0.05833 0.05839 2.61586 R14 2.57851 0.10022 0.00000 0.07084 0.07092 2.64943 R15 2.53891 0.09101 0.00000 0.05939 0.05935 2.59827 R16 2.53633 0.08663 0.00000 0.05638 0.05634 2.59267 R17 2.52580 0.03783 0.00000 0.02354 0.02347 2.54927 R18 2.08769 -0.01070 0.00000 -0.00988 -0.00988 2.07781 R19 2.08745 -0.01056 0.00000 -0.00975 -0.00975 2.07771 R20 2.52405 0.04008 0.00000 0.02489 0.02481 2.54886 R21 2.08758 -0.01074 0.00000 -0.00991 -0.00991 2.07767 R22 2.53686 0.08587 0.00000 0.05600 0.05596 2.59282 R23 2.08769 -0.01077 0.00000 -0.00994 -0.00994 2.07774 R24 2.55778 0.08945 0.00000 0.06165 0.06173 2.61951 R25 2.53686 0.08587 0.00000 0.05600 0.05596 2.59282 R26 2.57851 0.10022 0.00000 0.07084 0.07092 2.64943 R27 2.55746 0.08501 0.00000 0.05833 0.05839 2.61586 R28 2.57430 0.10005 0.00000 0.07029 0.07037 2.64466 R29 2.53633 0.08663 0.00000 0.05638 0.05634 2.59267 R30 2.53891 0.09101 0.00000 0.05939 0.05935 2.59827 R31 2.52405 0.04008 0.00000 0.02489 0.02481 2.54886 R32 2.08758 -0.01074 0.00000 -0.00991 -0.00991 2.07767 R33 2.08769 -0.01077 0.00000 -0.00994 -0.00994 2.07774 R34 2.52580 0.03783 0.00000 0.02354 0.02347 2.54927 R35 2.08769 -0.01070 0.00000 -0.00988 -0.00988 2.07781 R36 2.53577 0.09014 0.00000 0.05883 0.05880 2.59456 R37 2.08745 -0.01056 0.00000 -0.00975 -0.00975 2.07771 R38 2.55650 0.08769 0.00000 0.06052 0.06060 2.61710 R39 2.54480 0.07534 0.00000 0.05041 0.05043 2.59523 R40 2.55356 0.07243 0.00000 0.04902 0.04904 2.60260 R41 2.53522 0.04988 0.00000 0.03240 0.03238 2.56759 R42 2.07983 -0.01161 0.00000 -0.01064 -0.01064 2.06920 R43 2.52814 0.07583 0.00000 0.04863 0.04859 2.57673 R44 2.08674 -0.01039 0.00000 -0.00959 -0.00959 2.07715 R45 2.53067 0.04997 0.00000 0.03228 0.03227 2.56294 R46 2.08620 -0.00988 0.00000 -0.00911 -0.00911 2.07708 R47 2.08714 -0.01015 0.00000 -0.00937 -0.00937 2.07776 A1 2.12361 -0.00801 0.00000 -0.00728 -0.00723 2.11639 A2 2.06637 0.00948 0.00000 0.00906 0.00901 2.07538 A3 2.09287 -0.00151 0.00000 -0.00185 -0.00186 2.09101 A4 2.11016 0.00211 0.00000 0.00266 0.00267 2.11283 A5 2.11629 -0.00714 0.00000 -0.00931 -0.00932 2.10697 A6 2.05623 0.00500 0.00000 0.00660 0.00659 2.06282 A7 2.06948 0.00269 0.00000 0.00175 0.00171 2.07119 A8 2.10795 -0.00235 0.00000 -0.00219 -0.00217 2.10578 A9 2.10420 -0.00035 0.00000 0.00042 0.00044 2.10463 A10 2.09101 0.00458 0.00000 0.00387 0.00383 2.09485 A11 2.09052 0.00009 0.00000 0.00119 0.00121 2.09173 A12 2.10146 -0.00466 0.00000 -0.00504 -0.00502 2.09644 A13 2.14918 -0.00132 0.00000 -0.00135 -0.00134 2.14783 A14 2.00413 0.00648 0.00000 0.00830 0.00829 2.01243 A15 2.12933 -0.00517 0.00000 -0.00698 -0.00699 2.12234 A16 2.01442 -0.00021 0.00000 0.00009 0.00009 2.01452 A17 2.11421 -0.00688 0.00000 -0.00562 -0.00552 2.10869 A18 2.15203 0.00699 0.00000 0.00533 0.00523 2.15726 A19 2.02518 -0.00412 0.00000 -0.00336 -0.00330 2.02188 A20 2.18789 0.00915 0.00000 0.00760 0.00747 2.19536 A21 2.06876 -0.00515 0.00000 -0.00449 -0.00443 2.06433 A22 2.12082 -0.00325 0.00000 -0.00363 -0.00363 2.11719 A23 2.10890 -0.00228 0.00000 -0.00245 -0.00245 2.10646 A24 2.05318 0.00550 0.00000 0.00603 0.00602 2.05920 A25 2.10131 0.00851 0.00000 0.00734 0.00724 2.10855 A26 2.12121 -0.00997 0.00000 -0.01116 -0.01112 2.11009 A27 2.06052 0.00145 0.00000 0.00381 0.00386 2.06438 A28 2.07985 0.00607 0.00000 0.00500 0.00491 2.08476 A29 2.12557 -0.00752 0.00000 -0.00841 -0.00836 2.11721 A30 2.07263 0.00130 0.00000 0.00315 0.00319 2.07582 A31 2.07999 0.00732 0.00000 0.00587 0.00576 2.08575 A32 2.12790 -0.00903 0.00000 -0.00999 -0.00994 2.11796 A33 2.07035 0.00153 0.00000 0.00381 0.00386 2.07421 A34 2.08950 0.00764 0.00000 0.00633 0.00623 2.09574 A35 2.06752 0.00186 0.00000 0.00425 0.00430 2.07182 A36 2.12523 -0.00951 0.00000 -0.01062 -0.01057 2.11466 A37 2.11490 -0.00279 0.00000 -0.00289 -0.00289 2.11201 A38 2.05339 0.00558 0.00000 0.00579 0.00577 2.05916 A39 2.11490 -0.00279 0.00000 -0.00289 -0.00289 2.11201 A40 2.03997 -0.00696 0.00000 -0.00637 -0.00631 2.03366 A41 2.20325 0.01391 0.00000 0.01275 0.01261 2.21586 A42 2.03997 -0.00696 0.00000 -0.00637 -0.00631 2.03366 A43 2.06876 -0.00515 0.00000 -0.00449 -0.00443 2.06433 A44 2.18789 0.00915 0.00000 0.00760 0.00747 2.19536 A45 2.02518 -0.00412 0.00000 -0.00336 -0.00330 2.02188 A46 2.10890 -0.00228 0.00000 -0.00245 -0.00245 2.10646 A47 2.12082 -0.00325 0.00000 -0.00363 -0.00363 2.11719 A48 2.05318 0.00550 0.00000 0.00603 0.00602 2.05920 A49 2.07999 0.00732 0.00000 0.00587 0.00576 2.08575 A50 2.12790 -0.00903 0.00000 -0.00999 -0.00994 2.11796 A51 2.07035 0.00153 0.00000 0.00381 0.00386 2.07421 A52 2.08950 0.00764 0.00000 0.00633 0.00623 2.09574 A53 2.12523 -0.00951 0.00000 -0.01062 -0.01057 2.11466 A54 2.06752 0.00186 0.00000 0.00425 0.00430 2.07182 A55 2.10131 0.00851 0.00000 0.00734 0.00724 2.10855 A56 2.12121 -0.00997 0.00000 -0.01116 -0.01112 2.11009 A57 2.06052 0.00145 0.00000 0.00381 0.00386 2.06438 A58 2.07985 0.00607 0.00000 0.00500 0.00491 2.08476 A59 2.07263 0.00130 0.00000 0.00315 0.00319 2.07582 A60 2.12557 -0.00752 0.00000 -0.00841 -0.00836 2.11721 A61 2.09287 -0.00151 0.00000 -0.00185 -0.00186 2.09101 A62 2.06637 0.00948 0.00000 0.00906 0.00901 2.07538 A63 2.12361 -0.00801 0.00000 -0.00728 -0.00723 2.11639 A64 2.11421 -0.00688 0.00000 -0.00562 -0.00552 2.10869 A65 2.15203 0.00699 0.00000 0.00533 0.00523 2.15726 A66 2.01442 -0.00021 0.00000 0.00009 0.00009 2.01452 A67 2.14918 -0.00132 0.00000 -0.00135 -0.00134 2.14783 A68 2.12933 -0.00517 0.00000 -0.00698 -0.00699 2.12234 A69 2.00413 0.00648 0.00000 0.00830 0.00829 2.01243 A70 2.09101 0.00458 0.00000 0.00387 0.00383 2.09485 A71 2.10146 -0.00466 0.00000 -0.00504 -0.00502 2.09644 A72 2.09052 0.00009 0.00000 0.00119 0.00121 2.09173 A73 2.06948 0.00269 0.00000 0.00175 0.00171 2.07119 A74 2.10420 -0.00035 0.00000 0.00042 0.00044 2.10463 A75 2.10795 -0.00235 0.00000 -0.00219 -0.00217 2.10578 A76 2.11016 0.00211 0.00000 0.00266 0.00267 2.11283 A77 2.11629 -0.00714 0.00000 -0.00931 -0.00932 2.10697 A78 2.05623 0.00500 0.00000 0.00660 0.00659 2.06282 D1 0.06088 0.00105 0.00000 0.00207 0.00207 0.06295 D2 -3.11563 0.00011 0.00000 0.00037 0.00037 -3.11525 D3 -3.05272 0.00272 0.00000 0.00495 0.00496 -3.04775 D4 0.05397 0.00178 0.00000 0.00325 0.00326 0.05723 D5 -0.13567 -0.00117 0.00000 -0.00223 -0.00224 -0.13790 D6 3.07975 -0.00001 0.00000 0.00040 0.00038 3.08013 D7 2.97751 -0.00270 0.00000 -0.00499 -0.00498 2.97253 D8 -0.09026 -0.00154 0.00000 -0.00236 -0.00236 -0.09262 D9 3.01973 -0.00350 0.00000 -0.00626 -0.00627 3.01346 D10 -0.01178 -0.00205 0.00000 -0.00370 -0.00371 -0.01549 D11 -0.09437 -0.00175 0.00000 -0.00333 -0.00333 -0.09771 D12 -3.12588 -0.00029 0.00000 -0.00078 -0.00078 -3.12666 D13 0.03640 -0.00009 0.00000 0.00000 0.00000 0.03640 D14 3.11846 -0.00034 0.00000 -0.00036 -0.00037 3.11809 D15 -3.07145 0.00105 0.00000 0.00196 0.00196 -3.06949 D16 0.01061 0.00080 0.00000 0.00159 0.00159 0.01221 D17 -0.05009 -0.00140 0.00000 -0.00232 -0.00233 -0.05242 D18 3.07058 -0.00080 0.00000 -0.00121 -0.00122 3.06937 D19 -3.13229 -0.00109 0.00000 -0.00186 -0.00186 -3.13415 D20 -0.01161 -0.00048 0.00000 -0.00076 -0.00075 -0.01237 D21 -0.03291 0.00082 0.00000 0.00179 0.00179 -0.03111 D22 3.07365 0.00026 0.00000 0.00063 0.00063 3.07428 D23 3.12974 0.00015 0.00000 0.00060 0.00060 3.13034 D24 -0.04689 -0.00041 0.00000 -0.00056 -0.00056 -0.04745 D25 0.12313 0.00039 0.00000 0.00051 0.00052 0.12365 D26 -3.09407 -0.00146 0.00000 -0.00271 -0.00270 -3.09677 D27 -2.98097 0.00076 0.00000 0.00145 0.00145 -2.97952 D28 0.08501 -0.00109 0.00000 -0.00177 -0.00177 0.08325 D29 0.25295 0.00341 0.00000 0.00724 0.00724 0.26019 D30 -2.94560 0.00056 0.00000 0.00180 0.00180 -2.94380 D31 -2.80885 0.00504 0.00000 0.01036 0.01035 -2.79849 D32 0.27579 0.00220 0.00000 0.00492 0.00491 0.28070 D33 -0.24305 -0.00439 0.00000 -0.00824 -0.00824 -0.25129 D34 2.87222 -0.00564 0.00000 -0.01051 -0.01050 2.86172 D35 2.95141 -0.00225 0.00000 -0.00361 -0.00364 2.94778 D36 -0.21650 -0.00349 0.00000 -0.00588 -0.00590 -0.22240 D37 -2.69774 0.00753 0.00000 0.01572 0.01572 -2.68201 D38 0.44385 0.00753 0.00000 0.01572 0.01572 0.45958 D39 0.38560 0.00467 0.00000 0.01020 0.01021 0.39581 D40 -2.75599 0.00467 0.00000 0.01020 0.01021 -2.74578 D41 0.06935 0.00191 0.00000 0.00338 0.00339 0.07274 D42 -3.09086 0.00147 0.00000 0.00253 0.00254 -3.08832 D43 -3.04673 0.00322 0.00000 0.00570 0.00571 -3.04102 D44 0.07625 0.00279 0.00000 0.00485 0.00486 0.08111 D45 -0.06591 -0.00151 0.00000 -0.00286 -0.00286 -0.06877 D46 -3.09924 0.00030 0.00000 0.00031 0.00031 -3.09893 D47 3.05036 -0.00284 0.00000 -0.00518 -0.00518 3.04517 D48 0.01702 -0.00102 0.00000 -0.00201 -0.00201 0.01501 D49 0.10555 0.00206 0.00000 0.00334 0.00334 0.10889 D50 3.14042 0.00008 0.00000 0.00012 0.00010 3.14053 D51 -3.01806 0.00261 0.00000 0.00432 0.00433 -3.01373 D52 0.01681 0.00063 0.00000 0.00110 0.00109 0.01790 D53 0.16954 0.00379 0.00000 0.00616 0.00617 0.17571 D54 -3.01779 0.00306 0.00000 0.00500 0.00502 -3.01277 D55 -3.07672 0.00136 0.00000 0.00221 0.00221 -3.07451 D56 0.01914 0.00063 0.00000 0.00106 0.00106 0.02019 D57 0.01193 0.00081 0.00000 0.00116 0.00117 0.01310 D58 -3.12966 0.00081 0.00000 0.00116 0.00117 -3.12850 D59 -3.08237 0.00124 0.00000 0.00193 0.00193 -3.08044 D60 0.05922 0.00124 0.00000 0.00193 0.00193 0.06116 D61 -0.28930 -0.00482 0.00000 -0.00895 -0.00895 -0.29825 D62 2.85230 -0.00482 0.00000 -0.00895 -0.00895 2.84334 D63 2.85230 -0.00482 0.00000 -0.00895 -0.00895 2.84334 D64 -0.28930 -0.00482 0.00000 -0.00895 -0.00895 -0.29825 D65 -3.12966 0.00081 0.00000 0.00116 0.00117 -3.12850 D66 0.05922 0.00124 0.00000 0.00193 0.00193 0.06116 D67 0.01193 0.00081 0.00000 0.00116 0.00117 0.01310 D68 -3.08237 0.00124 0.00000 0.00193 0.00193 -3.08044 D69 -2.75599 0.00467 0.00000 0.01020 0.01021 -2.74578 D70 0.44385 0.00753 0.00000 0.01572 0.01572 0.45958 D71 0.38560 0.00467 0.00000 0.01020 0.01021 0.39581 D72 -2.69774 0.00753 0.00000 0.01572 0.01572 -2.68201 D73 -0.21650 -0.00349 0.00000 -0.00588 -0.00590 -0.22240 D74 2.95141 -0.00225 0.00000 -0.00361 -0.00364 2.94778 D75 2.87222 -0.00564 0.00000 -0.01051 -0.01050 2.86172 D76 -0.24305 -0.00439 0.00000 -0.00824 -0.00824 -0.25129 D77 -2.94560 0.00056 0.00000 0.00180 0.00180 -2.94380 D78 0.27579 0.00220 0.00000 0.00492 0.00491 0.28070 D79 0.25295 0.00341 0.00000 0.00724 0.00724 0.26019 D80 -2.80885 0.00504 0.00000 0.01036 0.01035 -2.79849 D81 -0.06591 -0.00151 0.00000 -0.00286 -0.00286 -0.06877 D82 -3.09924 0.00030 0.00000 0.00031 0.00031 -3.09893 D83 3.05036 -0.00284 0.00000 -0.00518 -0.00518 3.04517 D84 0.01702 -0.00102 0.00000 -0.00201 -0.00201 0.01501 D85 0.06935 0.00191 0.00000 0.00338 0.00339 0.07274 D86 -3.09086 0.00147 0.00000 0.00253 0.00254 -3.08832 D87 -3.04673 0.00322 0.00000 0.00570 0.00571 -3.04102 D88 0.07625 0.00279 0.00000 0.00485 0.00486 0.08111 D89 0.16954 0.00379 0.00000 0.00616 0.00617 0.17571 D90 -3.01779 0.00306 0.00000 0.00500 0.00502 -3.01277 D91 -3.07672 0.00136 0.00000 0.00221 0.00221 -3.07451 D92 0.01914 0.00063 0.00000 0.00106 0.00106 0.02019 D93 0.10555 0.00206 0.00000 0.00334 0.00334 0.10889 D94 3.14042 0.00008 0.00000 0.00012 0.00010 3.14053 D95 -3.01806 0.00261 0.00000 0.00432 0.00433 -3.01373 D96 0.01681 0.00063 0.00000 0.00110 0.00109 0.01790 D97 -0.09437 -0.00175 0.00000 -0.00333 -0.00333 -0.09771 D98 3.01973 -0.00350 0.00000 -0.00626 -0.00627 3.01346 D99 -3.12588 -0.00029 0.00000 -0.00078 -0.00078 -3.12666 D100 -0.01178 -0.00205 0.00000 -0.00370 -0.00371 -0.01549 D101 -0.09026 -0.00154 0.00000 -0.00236 -0.00236 -0.09262 D102 2.97751 -0.00270 0.00000 -0.00499 -0.00498 2.97253 D103 3.07975 -0.00001 0.00000 0.00040 0.00038 3.08013 D104 -0.13567 -0.00117 0.00000 -0.00223 -0.00224 -0.13790 D105 -3.05272 0.00272 0.00000 0.00495 0.00496 -3.04775 D106 0.05397 0.00178 0.00000 0.00325 0.00326 0.05723 D107 0.06088 0.00105 0.00000 0.00207 0.00207 0.06295 D108 -3.11563 0.00011 0.00000 0.00037 0.00037 -3.11525 D109 -3.09407 -0.00146 0.00000 -0.00271 -0.00270 -3.09677 D110 0.08501 -0.00109 0.00000 -0.00177 -0.00177 0.08325 D111 0.12313 0.00039 0.00000 0.00051 0.00052 0.12365 D112 -2.98097 0.00076 0.00000 0.00145 0.00145 -2.97952 D113 -0.03291 0.00082 0.00000 0.00179 0.00179 -0.03111 D114 3.12974 0.00015 0.00000 0.00060 0.00060 3.13034 D115 3.07365 0.00026 0.00000 0.00063 0.00063 3.07428 D116 -0.04689 -0.00041 0.00000 -0.00056 -0.00056 -0.04745 D117 -0.05009 -0.00140 0.00000 -0.00232 -0.00233 -0.05242 D118 -3.13229 -0.00109 0.00000 -0.00186 -0.00186 -3.13415 D119 3.07058 -0.00080 0.00000 -0.00121 -0.00122 3.06937 D120 -0.01161 -0.00048 0.00000 -0.00076 -0.00075 -0.01237 D121 0.03640 -0.00009 0.00000 0.00000 0.00000 0.03640 D122 -3.07145 0.00105 0.00000 0.00196 0.00196 -3.06949 D123 3.11846 -0.00034 0.00000 -0.00036 -0.00037 3.11809 D124 0.01061 0.00080 0.00000 0.00159 0.00159 0.01221 Item Value Threshold Converged? Maximum Force 0.100215 0.000450 NO RMS Force 0.028007 0.000300 NO Maximum Displacement 0.272368 0.001800 NO RMS Displacement 0.080460 0.001200 NO Predicted change in Energy=-1.093381D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.074263 0.060754 0.043837 2 6 0 -0.080838 0.084198 1.416959 3 6 0 1.077627 0.101999 2.121974 4 6 0 2.257867 0.139740 1.440159 5 6 0 2.260180 0.097151 0.082117 6 6 0 1.111024 -0.020024 -0.667881 7 6 0 1.103859 -0.117011 -2.063994 8 6 0 -0.094235 0.192780 -2.684278 9 6 0 -1.265702 0.284140 -1.970285 10 6 0 -1.268203 0.155990 -0.627372 11 1 0 -2.222531 0.235423 -0.087193 12 1 0 -2.221588 0.481488 -2.476544 13 6 0 -0.139303 0.451097 -4.030966 14 6 0 1.007450 0.480567 -4.740436 15 6 0 2.180125 0.054005 -4.169968 16 6 0 2.208554 -0.426341 -2.869980 17 6 0 3.338927 -1.169534 -2.501779 18 6 0 4.507750 -0.984742 -3.220012 19 6 0 4.497305 -0.305101 -4.411777 20 6 0 3.323806 0.117329 -4.925308 21 1 0 3.314937 0.550423 -5.935873 22 1 0 5.411727 -0.186275 -5.010538 23 6 0 5.704398 -1.501572 -2.782532 24 6 0 5.760376 -2.276991 -1.680064 25 6 0 4.594613 -2.657850 -1.062790 26 6 0 3.384093 -2.150737 -1.504889 27 6 0 2.263089 -2.743567 -0.967593 28 6 0 2.317035 -3.658557 0.035394 29 6 0 3.523045 -4.056251 0.532021 30 6 0 4.653670 -3.568033 -0.036079 31 1 0 5.621138 -3.946258 0.324289 32 1 0 3.577683 -4.801018 1.338531 33 1 0 1.390302 -4.093652 0.435468 34 1 0 1.260510 -2.529190 -1.352092 35 1 0 6.733551 -2.674874 -1.358406 36 1 0 6.637201 -1.308896 -3.331820 37 1 0 0.971283 0.808428 -5.789287 38 1 0 -1.077677 0.736977 -4.527482 39 1 0 3.244078 0.198415 -0.387619 40 1 0 3.205394 0.223487 1.990959 41 1 0 1.064645 0.142936 3.220280 42 1 0 -1.028255 0.123617 1.973522 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.373338 0.000000 3 C 2.376386 1.356247 0.000000 4 C 2.719335 2.339480 1.363547 0.000000 5 C 2.335040 2.694872 2.357853 1.358712 0.000000 6 C 1.384909 2.403738 2.792722 2.405121 1.377238 7 C 2.421264 3.682530 4.191775 3.698208 2.447188 8 C 2.731380 4.102696 4.947885 4.748282 3.633917 9 C 2.350769 3.594065 4.719211 4.905866 4.084013 10 C 1.372983 2.365222 3.614517 4.087556 3.599489 11 H 2.159336 2.621486 3.973571 4.734545 4.488037 12 H 3.337715 4.460943 5.672319 5.960107 5.175008 13 C 4.093973 5.460578 6.281835 5.981352 4.774960 14 C 4.922968 6.265381 6.873203 6.315019 4.997335 15 C 4.778960 6.027157 6.387984 5.611321 4.253057 16 C 3.733476 4.886698 5.145653 4.347434 2.998597 17 C 4.432113 5.350060 5.301826 4.292058 3.073223 18 C 5.721941 6.610543 6.440773 5.295624 4.138371 19 C 6.394183 7.421935 7.385786 6.281571 5.036032 20 C 6.020173 7.198407 7.396604 6.454139 5.119181 21 H 6.890818 8.112508 8.374696 7.462701 6.126513 22 H 7.463499 8.458969 8.351063 7.187811 5.995641 23 C 6.619830 7.322524 6.930558 5.692417 4.756550 24 C 6.517660 7.020438 6.484075 5.276737 4.581834 25 C 5.514874 5.960523 5.488960 4.421724 3.788195 26 C 4.387422 5.053502 4.852705 3.897176 2.972334 27 C 3.788195 4.379080 4.364401 3.756429 3.028461 28 C 4.421724 4.654754 4.475682 4.050176 3.756429 29 C 5.488960 5.560073 5.079278 4.475682 4.364401 30 C 5.960523 6.153510 5.560073 4.654754 4.379080 31 H 6.969389 7.067605 6.345356 5.408525 5.263444 32 H 6.216894 6.103792 5.559105 5.115011 5.225558 33 H 4.422376 4.536740 4.532721 4.436629 4.294692 34 H 3.230796 4.036912 4.361851 3.989308 3.154990 35 H 7.469690 7.858182 7.198162 5.982120 5.456214 36 H 7.636409 8.344080 7.914756 6.636935 5.726277 37 H 5.973066 7.318569 7.943450 7.373421 6.053144 38 H 4.728750 6.062688 7.018818 6.862601 5.727047 39 H 3.349104 3.784788 3.316755 2.077699 1.094972 40 H 3.817580 3.338892 2.135255 1.099182 2.133792 41 H 3.375450 2.137183 1.099146 2.143040 3.358492 42 H 2.153540 1.099506 2.111219 3.329163 3.793667 6 7 8 9 10 6 C 0.000000 7 C 1.399496 0.000000 8 C 2.358770 1.384252 0.000000 9 C 2.727197 2.405104 1.374943 0.000000 10 C 2.386073 2.786591 2.368632 1.349016 0.000000 11 H 3.393382 3.885463 3.358022 2.112801 1.099475 12 H 3.824799 3.403969 2.156882 1.099528 2.105785 13 C 3.618786 2.395241 1.371979 2.354369 3.598049 14 C 4.104513 2.744037 2.350387 3.588808 4.711820 15 C 3.662386 2.371228 2.720156 4.094544 4.944831 16 C 2.493774 1.402016 2.391785 3.658509 4.178067 17 C 3.106140 2.508981 3.698081 4.857804 5.147432 18 C 4.356810 3.698081 4.780359 6.041906 6.433093 19 C 5.056177 4.130731 4.930961 6.286521 6.911976 20 C 4.800100 3.629077 4.087899 5.461097 6.289698 21 H 5.738848 4.508412 4.724747 6.064573 7.024310 22 H 6.114111 5.219640 5.989222 7.352040 7.996921 23 C 5.269328 4.857804 6.041906 7.240912 7.483942 24 C 5.266392 5.147432 6.433093 7.483942 7.511889 25 C 4.387422 4.432113 5.721941 6.619830 6.517660 26 C 3.226045 3.106140 4.356810 5.269328 5.266392 27 C 2.972334 3.073223 4.138371 4.756550 4.581834 28 C 3.897176 4.292058 5.295624 5.692417 5.276737 29 C 4.852705 5.301826 6.440773 6.930558 6.484075 30 C 5.053502 5.350060 6.610543 7.322524 7.020438 31 H 6.061422 6.385360 7.671284 8.401779 8.074473 32 H 5.741777 6.295784 7.389452 7.763084 7.205506 33 H 4.229636 4.705638 5.505467 5.657479 5.124133 34 H 2.605074 2.519911 3.319514 3.831284 3.758963 35 H 6.256025 6.223659 7.523299 8.550918 8.519170 36 H 6.268683 5.800503 6.927234 8.176027 8.482649 37 H 5.189861 3.840811 3.339975 4.456878 5.664481 38 H 4.501109 3.399584 2.158868 2.603780 3.947747 39 H 2.162448 2.736834 4.052038 4.780199 4.518845 40 H 3.393392 4.579850 5.722441 5.973762 5.183944 41 H 3.891851 5.290809 6.017416 5.691434 4.499642 42 H 3.402081 4.572236 4.751029 3.954208 2.612139 11 12 13 14 15 11 H 0.000000 12 H 2.401988 0.000000 13 C 4.465389 2.598666 0.000000 14 C 5.669704 3.943590 1.348799 0.000000 15 C 6.007107 4.735558 2.357276 1.372063 0.000000 16 C 5.274121 4.539285 2.762285 2.400779 1.386185 17 C 6.223659 5.800503 4.130731 3.629077 2.371228 18 C 7.523299 6.927234 4.930961 4.087899 2.720156 19 C 8.009394 7.036148 4.713278 3.592266 2.357276 20 C 7.360921 6.072929 3.592266 2.351941 1.372063 21 H 8.060386 6.528769 3.945923 2.599701 2.157000 22 H 9.093901 8.070597 5.672719 4.462654 3.347767 23 C 8.550918 8.176027 6.286521 5.461097 4.094544 24 C 8.519170 8.482649 6.911976 6.289698 4.944831 25 C 7.469690 7.636409 6.394183 6.020173 4.778960 26 C 6.256025 6.268683 5.056177 4.800100 3.662386 27 C 5.456214 5.726277 5.036032 5.119181 4.253057 28 C 5.982120 6.636935 6.281571 6.454139 5.611321 29 C 7.198162 7.914756 7.385786 7.396604 6.387984 30 C 7.858182 8.344080 7.421935 7.198407 6.027157 31 H 8.898253 9.431752 8.455037 8.156858 6.931162 32 H 7.812869 8.723028 8.380465 8.453111 7.474488 33 H 5.662741 6.515940 6.553127 6.918096 6.247953 34 H 4.623270 4.738521 4.244756 4.539114 3.931795 35 H 9.502484 9.560720 8.009394 7.360921 6.007107 36 H 9.560720 9.078277 7.036148 6.072929 4.735558 37 H 6.560690 4.612547 2.110161 1.099495 2.157000 38 H 4.612853 2.362236 1.099455 2.111599 3.347767 39 H 5.474983 5.858093 4.978463 4.901952 3.931795 40 H 5.812161 7.034009 6.892197 7.085812 6.247953 41 H 4.664060 6.585420 7.356971 7.968079 7.474488 42 H 2.384395 4.621169 6.078762 7.024866 6.931162 16 17 18 19 20 16 C 0.000000 17 C 1.402016 0.000000 18 C 2.391785 1.384252 0.000000 19 C 2.762285 2.395241 1.371979 0.000000 20 C 2.400779 2.744037 2.350387 1.348799 0.000000 21 H 3.402624 3.840811 3.339975 2.110161 1.099495 22 H 3.860044 3.399584 2.158868 1.099455 2.111599 23 C 3.658509 2.405104 1.374943 2.354369 3.588808 24 C 4.178067 2.786591 2.368632 3.598049 4.711820 25 C 3.733476 2.421264 2.731380 4.093973 4.922968 26 C 2.493774 1.399496 2.358770 3.618786 4.104513 27 C 2.998597 2.447188 3.633917 4.774960 4.997335 28 C 4.347434 3.698208 4.748282 5.981352 6.315019 29 C 5.145653 4.191775 4.947885 6.281835 6.873203 30 C 4.886698 3.682530 4.102696 5.460578 6.265381 31 H 5.851401 4.572236 4.751029 6.078762 7.024866 32 H 6.222851 5.290809 6.017416 7.356971 7.968079 33 H 5.004467 4.579850 5.722441 6.892197 7.085812 34 H 2.761294 2.736834 4.052038 4.978463 4.901952 35 H 5.274121 3.885463 3.358022 4.465389 5.669704 36 H 4.539285 3.403969 2.156882 2.598666 3.943590 37 H 3.402624 4.508412 4.724747 3.945923 2.599701 38 H 3.860044 5.219640 5.989222 5.672719 4.462654 39 H 2.761294 2.519911 3.319514 4.244756 4.539114 40 H 5.004467 4.705638 5.505467 6.553127 6.918096 41 H 6.222851 6.295784 7.389452 8.380465 8.453111 42 H 5.851401 6.385360 7.671284 8.455037 8.156858 21 22 23 24 25 21 H 0.000000 22 H 2.407383 0.000000 23 C 4.456878 2.603780 0.000000 24 C 5.664481 3.947747 1.349016 0.000000 25 C 5.973066 4.728750 2.350769 1.372983 0.000000 26 C 5.189861 4.501109 2.727197 2.386073 1.384909 27 C 6.053144 5.727047 4.084013 3.599489 2.335040 28 C 7.373421 6.862601 4.905866 4.087556 2.719335 29 C 7.943450 7.018818 4.719211 3.614517 2.376386 30 C 7.318569 6.062688 3.594065 2.365222 1.373338 31 H 8.045391 6.530062 3.954208 2.612139 2.153540 32 H 9.034595 8.060413 5.691434 4.499642 3.375450 33 H 8.115765 7.816549 5.973762 5.183944 3.817580 34 H 5.892006 6.008834 4.780199 4.518845 3.349104 35 H 6.560690 4.612853 2.112801 1.099475 2.159336 36 H 4.612547 2.362236 1.099528 2.105785 3.337715 37 H 2.362365 4.616646 6.064573 7.024310 6.890818 38 H 4.616646 6.572526 7.352040 7.996921 7.463499 39 H 5.559860 5.120358 3.831284 3.758963 3.230796 40 H 7.934327 7.352331 5.657479 5.124133 4.422376 41 H 9.437425 9.314069 7.763084 7.205506 6.216894 42 H 9.033493 9.505077 8.401779 8.074473 6.969389 26 27 28 29 30 26 C 0.000000 27 C 1.377238 0.000000 28 C 2.405121 1.358712 0.000000 29 C 2.792722 2.357853 1.363547 0.000000 30 C 2.403738 2.694872 2.339480 1.356247 0.000000 31 H 3.402081 3.793667 3.329163 2.111219 1.099506 32 H 3.891851 3.358492 2.143040 1.099146 2.137183 33 H 3.393392 2.133792 1.099182 2.135255 3.338892 34 H 2.162448 1.094972 2.077699 3.316755 3.784788 35 H 3.393382 4.488037 4.734545 3.973571 2.621486 36 H 3.824799 5.175008 5.960107 5.672319 4.460943 37 H 5.738848 6.126513 7.462701 8.374696 8.112508 38 H 6.114111 5.995641 7.187811 8.351063 8.458969 39 H 2.605074 3.154990 3.989308 4.361851 4.036912 40 H 4.229636 4.294692 4.436629 4.532721 4.536740 41 H 5.741777 5.225558 5.115011 5.559105 6.103792 42 H 6.061422 5.263444 5.408525 6.345356 7.067605 31 32 33 34 35 31 H 0.000000 32 H 2.436187 0.000000 33 H 4.234862 2.469924 0.000000 34 H 4.881947 4.215442 2.379025 0.000000 35 H 2.384395 4.664060 5.812161 5.474983 0.000000 36 H 4.621169 6.585420 7.034009 5.858093 2.401988 37 H 9.033493 9.437425 7.934327 5.559860 8.060386 38 H 9.505077 9.314069 7.352331 5.120358 9.093901 39 H 4.830687 5.299549 4.747188 3.507789 4.623270 40 H 5.099057 5.080346 4.934754 4.747188 5.662741 41 H 6.772733 5.856537 5.080346 5.299549 7.812869 42 H 7.968580 6.772733 5.099057 4.830687 8.898253 36 37 38 39 40 36 H 0.000000 37 H 6.528769 0.000000 38 H 8.070597 2.407383 0.000000 39 H 4.738521 5.892006 6.008834 0.000000 40 H 6.515940 8.115765 7.816549 2.379025 0.000000 41 H 8.723028 9.034595 8.060413 4.215442 2.469924 42 H 9.431752 8.045391 6.530062 4.881947 4.234862 41 42 41 H 0.000000 42 H 2.436187 0.000000 Stoichiometry C26H16 Framework group C2[C2(CC),X(C24H16)] Deg. of freedom 60 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 2.757437 -1.120966 2 6 0 -0.404158 3.050094 -2.400445 3 6 0 -1.234182 2.219586 -3.079210 4 6 0 -1.698871 1.102189 -2.450920 5 6 0 -1.281438 0.806728 -1.192130 6 6 0 -0.364318 1.571341 -0.505806 7 6 0 0.112353 1.249449 0.770031 8 6 0 0.678011 2.291999 1.483666 9 6 0 1.025888 3.472068 0.869755 10 6 0 0.749102 3.680484 -0.434008 11 1 0 1.040249 4.635966 -0.893499 12 1 0 1.520169 4.277016 1.432523 13 6 0 0.877282 2.187264 2.837050 14 6 0 0.444836 1.088589 3.489097 15 6 0 0.000000 0.000000 2.782238 16 6 0 0.000000 0.000000 1.396053 17 6 0 -0.112353 -1.249449 0.770031 18 6 0 -0.678011 -2.291999 1.483666 19 6 0 -0.877282 -2.187264 2.837050 20 6 0 -0.444836 -1.088589 3.489097 21 1 0 -0.499510 -1.070365 4.587080 22 1 0 -1.288835 -3.022983 3.421000 23 6 0 -1.025888 -3.472068 0.869755 24 6 0 -0.749102 -3.680484 -0.434008 25 6 0 0.000000 -2.757437 -1.120966 26 6 0 0.364318 -1.571341 -0.505806 27 6 0 1.281438 -0.806728 -1.192130 28 6 0 1.698871 -1.102189 -2.450920 29 6 0 1.234182 -2.219586 -3.079210 30 6 0 0.404158 -3.050094 -2.400445 31 1 0 0.089394 -3.983287 -2.889309 32 1 0 1.571050 -2.471145 -4.094769 33 1 0 2.425656 -0.451823 -2.957882 34 1 0 1.752474 0.070577 -0.736692 35 1 0 -1.040249 -4.635966 -0.893499 36 1 0 -1.520169 -4.277016 1.432523 37 1 0 0.499510 1.070365 4.587080 38 1 0 1.288835 3.022983 3.421000 39 1 0 -1.752474 -0.070577 -0.736692 40 1 0 -2.425656 0.451823 -2.957882 41 1 0 -1.571050 2.471145 -4.094769 42 1 0 -0.089394 3.983287 -2.889309 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3033027 0.2586051 0.1623109 Standard basis: 6-31G(d) (6D, 7F) There are 214 symmetry adapted cartesian basis functions of A symmetry. There are 208 symmetry adapted cartesian basis functions of B symmetry. There are 214 symmetry adapted basis functions of A symmetry. There are 208 symmetry adapted basis functions of B symmetry. 422 basis functions, 792 primitive gaussians, 422 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2182.3983804939 Hartrees. NAtoms= 42 NActive= 42 NUniq= 22 SFac= 3.64D+00 NAtFMM= 60 NAOKFM=F Big=F 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= 422 RedAO= T EigKep= 8.61D-05 NBF= 214 208 NBsUse= 422 1.00D-06 EigRej= -1.00D+00 NBFU= 214 208 Initial guess from the checkpoint file: "/scratch/webmo-13362/385220/Gau-12935.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.994817 0.000000 0.000000 0.101682 Ang= 11.67 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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= 0 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) = -1000.38328698 A.U. after 14 cycles NFock= 14 Conv=0.29D-08 -V/T= 2.0067 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.009535624 -0.005164851 0.010260960 2 6 -0.022071519 0.001324109 0.038277467 3 6 -0.012558543 0.000512854 0.042058611 4 6 0.038411278 0.004097168 0.010948915 5 6 0.049137591 0.003934432 -0.004976837 6 6 0.015204083 0.000102651 0.010303229 7 6 -0.005290555 -0.004271498 -0.000665637 8 6 -0.003512406 -0.001784541 -0.006333434 9 6 -0.049649013 0.006415917 0.014189598 10 6 -0.050575457 0.005452608 -0.010688623 11 1 0.008397370 -0.002338646 -0.000465169 12 1 0.008983315 -0.001961961 -0.000900288 13 6 -0.017783996 0.012722719 -0.044521836 14 6 -0.032115790 0.016907150 -0.033962539 15 6 -0.000206514 0.003489339 -0.009443399 16 6 0.000067829 -0.001146069 0.003101674 17 6 0.005321212 0.003753496 0.002067536 18 6 0.003291188 0.005522320 -0.003782332 19 6 0.015875584 0.019522548 -0.042745385 20 6 0.030542030 0.009683712 -0.038001841 21 1 -0.004694588 -0.002675756 0.007393166 22 1 -0.003924386 -0.001897471 0.007963862 23 6 0.050061885 -0.013391952 0.004690047 24 6 0.050044253 0.003522819 -0.013602092 25 6 0.009995721 -0.002609118 0.010778180 26 6 -0.014796419 -0.006990702 0.008338302 27 6 -0.049343621 -0.000453264 -0.004444446 28 6 -0.038016030 -0.010775428 0.007124844 29 6 0.014158554 -0.027547249 0.031106128 30 6 0.023506547 -0.025570902 0.027343023 31 1 -0.004156083 0.005555909 -0.005721065 32 1 0.000190614 0.005814681 -0.004834641 33 1 0.005643123 0.003660699 -0.004253440 34 1 0.008680309 0.003675544 -0.000185614 35 1 -0.008374959 0.001959984 0.001489964 36 1 -0.008982503 0.001948240 0.000937420 37 1 0.005013063 -0.002705320 0.007169949 38 1 0.004254400 -0.003678566 0.007126888 39 1 -0.008732389 -0.002795572 -0.002195902 40 1 -0.005854024 -0.000097234 -0.005390571 41 1 -0.000459074 -0.001278669 -0.007441429 42 1 0.003853546 -0.000444129 -0.008113240 ------------------------------------------------------------------- Cartesian Forces: Max 0.050575457 RMS 0.017649649 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.053168761 RMS 0.015638003 Search for a local minimum. Step number 2 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.03D-01 DEPred=-1.09D-01 R= 9.40D-01 TightC=F SS= 1.41D+00 RLast= 3.05D-01 DXNew= 5.0454D-01 9.1641D-01 Trust test= 9.40D-01 RLast= 3.05D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02647 0.02672 0.02678 0.02700 0.02726 Eigenvalues --- 0.02758 0.02758 0.02782 0.02783 0.02799 Eigenvalues --- 0.02804 0.02808 0.02809 0.02824 0.02824 Eigenvalues --- 0.02832 0.02834 0.02842 0.02843 0.02847 Eigenvalues --- 0.02866 0.02876 0.02877 0.02885 0.02885 Eigenvalues --- 0.02889 0.02890 0.02891 0.02892 0.02896 Eigenvalues --- 0.02898 0.02907 0.02907 0.02908 0.02909 Eigenvalues --- 0.02914 0.02914 0.02939 0.02985 0.15859 Eigenvalues --- 0.15904 0.15905 0.15907 0.15945 0.15971 Eigenvalues --- 0.15971 0.15984 0.15986 0.15990 0.15992 Eigenvalues --- 0.15993 0.15996 0.15998 0.15998 0.15999 Eigenvalues --- 0.21991 0.21991 0.22320 0.22355 0.22462 Eigenvalues --- 0.22589 0.22679 0.22771 0.23710 0.24020 Eigenvalues --- 0.24027 0.24250 0.24263 0.24339 0.24528 Eigenvalues --- 0.24595 0.24676 0.24689 0.33073 0.33162 Eigenvalues --- 0.33162 0.33162 0.33165 0.33168 0.33172 Eigenvalues --- 0.33175 0.33188 0.33193 0.33209 0.33216 Eigenvalues --- 0.33240 0.33247 0.33616 0.33625 0.43915 Eigenvalues --- 0.45055 0.46201 0.46640 0.47147 0.49463 Eigenvalues --- 0.49487 0.49818 0.50239 0.51013 0.52104 Eigenvalues --- 0.53706 0.54057 0.54670 0.55032 0.55270 Eigenvalues --- 0.55482 0.55495 0.55971 0.55972 0.56178 Eigenvalues --- 0.56316 0.56319 0.56349 0.57177 0.57250 Eigenvalues --- 0.57338 0.57348 0.57378 0.57392 0.67880 RFO step: Lambda=-2.52289016D-02 EMin= 2.64748616D-02 Quartic linear search produced a step of 1.56334. Iteration 1 RMS(Cart)= 0.13807605 RMS(Int)= 0.00224393 Iteration 2 RMS(Cart)= 0.00829366 RMS(Int)= 0.00027647 Iteration 3 RMS(Cart)= 0.00001853 RMS(Int)= 0.00027627 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00027627 ClnCor: largest displacement from symmetrization is 2.39D-11 for atom 40. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59523 0.04246 0.07884 0.01320 0.09215 2.68738 R2 2.61710 0.04827 0.09474 0.01046 0.10547 2.72257 R3 2.59456 0.05317 0.09192 0.02633 0.11826 2.71282 R4 2.56294 0.02876 0.05044 0.01108 0.06154 2.62448 R5 2.07776 -0.00744 -0.01465 -0.01642 -0.03107 2.04669 R6 2.57673 0.04512 0.07597 0.02306 0.09895 2.67568 R7 2.07708 -0.00748 -0.01425 -0.01762 -0.03187 2.04522 R8 2.56759 0.02794 0.05062 0.00793 0.05844 2.62604 R9 2.07715 -0.00775 -0.01499 -0.01777 -0.03276 2.04440 R10 2.60260 0.03975 0.07666 0.00829 0.08492 2.68752 R11 2.06920 -0.00716 -0.01663 -0.00898 -0.02560 2.04359 R12 2.64466 0.05155 0.11001 -0.00387 0.10629 2.75096 R13 2.61586 0.04472 0.09129 -0.00016 0.09114 2.70700 R14 2.64943 0.04902 0.11087 -0.01652 0.09434 2.74377 R15 2.59827 0.05249 0.09279 0.02131 0.11392 2.71218 R16 2.59267 0.05087 0.08807 0.02414 0.11222 2.70488 R17 2.54927 0.02137 0.03669 0.00737 0.04389 2.59316 R18 2.07781 -0.00775 -0.01544 -0.01664 -0.03209 2.04572 R19 2.07771 -0.00769 -0.01524 -0.01671 -0.03194 2.04576 R20 2.54886 0.02356 0.03879 0.01194 0.05071 2.59957 R21 2.07767 -0.00781 -0.01550 -0.01692 -0.03241 2.04526 R22 2.59282 0.05007 0.08748 0.02298 0.11045 2.70327 R23 2.07774 -0.00781 -0.01554 -0.01685 -0.03239 2.04535 R24 2.61951 0.04757 0.09650 0.00311 0.09962 2.71913 R25 2.59282 0.05007 0.08748 0.02298 0.11045 2.70327 R26 2.64943 0.04902 0.11087 -0.01652 0.09434 2.74377 R27 2.61586 0.04472 0.09129 -0.00016 0.09114 2.70700 R28 2.64466 0.05155 0.11001 -0.00387 0.10629 2.75096 R29 2.59267 0.05087 0.08807 0.02414 0.11222 2.70488 R30 2.59827 0.05249 0.09279 0.02131 0.11392 2.71218 R31 2.54886 0.02356 0.03879 0.01194 0.05071 2.59957 R32 2.07767 -0.00781 -0.01550 -0.01692 -0.03241 2.04526 R33 2.07774 -0.00781 -0.01554 -0.01685 -0.03239 2.04535 R34 2.54927 0.02137 0.03669 0.00737 0.04389 2.59316 R35 2.07781 -0.00775 -0.01544 -0.01664 -0.03209 2.04572 R36 2.59456 0.05317 0.09192 0.02633 0.11826 2.71282 R37 2.07771 -0.00769 -0.01524 -0.01671 -0.03194 2.04576 R38 2.61710 0.04827 0.09474 0.01046 0.10547 2.72257 R39 2.59523 0.04246 0.07884 0.01320 0.09215 2.68738 R40 2.60260 0.03975 0.07666 0.00829 0.08492 2.68752 R41 2.56759 0.02794 0.05062 0.00793 0.05844 2.62604 R42 2.06920 -0.00716 -0.01663 -0.00898 -0.02560 2.04359 R43 2.57673 0.04512 0.07597 0.02306 0.09895 2.67568 R44 2.07715 -0.00775 -0.01499 -0.01777 -0.03276 2.04440 R45 2.56294 0.02876 0.05044 0.01108 0.06154 2.62448 R46 2.07708 -0.00748 -0.01425 -0.01762 -0.03187 2.04522 R47 2.07776 -0.00744 -0.01465 -0.01642 -0.03107 2.04669 A1 2.11639 -0.00637 -0.01130 -0.02275 -0.03401 2.08237 A2 2.07538 0.00793 0.01409 0.02840 0.04232 2.11770 A3 2.09101 -0.00158 -0.00291 -0.00588 -0.00873 2.08227 A4 2.11283 0.00082 0.00417 -0.00127 0.00292 2.11576 A5 2.10697 -0.00564 -0.01457 -0.03097 -0.04555 2.06142 A6 2.06282 0.00482 0.01031 0.03244 0.04273 2.10555 A7 2.07119 0.00220 0.00267 0.01084 0.01323 2.08443 A8 2.10578 -0.00169 -0.00339 -0.00635 -0.00976 2.09602 A9 2.10463 -0.00048 0.00068 -0.00306 -0.00239 2.10224 A10 2.09485 0.00244 0.00599 0.00353 0.00920 2.10404 A11 2.09173 0.00057 0.00189 0.00716 0.00917 2.10089 A12 2.09644 -0.00300 -0.00785 -0.01049 -0.01822 2.07823 A13 2.14783 -0.00343 -0.00210 -0.02788 -0.03023 2.11761 A14 2.01243 0.00777 0.01296 0.05885 0.07194 2.08436 A15 2.12234 -0.00434 -0.01092 -0.03069 -0.04149 2.08085 A16 2.01452 0.00440 0.00015 0.04330 0.04329 2.05781 A17 2.10869 -0.00495 -0.00864 -0.01491 -0.02335 2.08534 A18 2.15726 0.00053 0.00818 -0.02693 -0.01891 2.13835 A19 2.02188 0.00275 -0.00517 0.04410 0.03915 2.06103 A20 2.19536 -0.00158 0.01168 -0.05627 -0.04458 2.15078 A21 2.06433 -0.00123 -0.00692 0.01231 0.00513 2.06946 A22 2.11719 -0.00415 -0.00568 -0.02415 -0.02999 2.08720 A23 2.10646 -0.00269 -0.00382 -0.01271 -0.01667 2.08979 A24 2.05920 0.00683 0.00942 0.03686 0.04655 2.10576 A25 2.10855 0.00399 0.01132 0.00128 0.01212 2.12067 A26 2.11009 -0.00716 -0.01738 -0.03378 -0.05095 2.05915 A27 2.06438 0.00318 0.00604 0.03271 0.03896 2.10334 A28 2.08476 0.00369 0.00768 0.01197 0.01913 2.10389 A29 2.11721 -0.00580 -0.01307 -0.02969 -0.04286 2.07434 A30 2.07582 0.00215 0.00499 0.02176 0.02672 2.10254 A31 2.08575 0.00389 0.00901 0.00960 0.01806 2.10381 A32 2.11796 -0.00656 -0.01554 -0.03212 -0.04767 2.07029 A33 2.07421 0.00268 0.00603 0.02597 0.03211 2.10632 A34 2.09574 0.00340 0.00974 0.00391 0.01324 2.10898 A35 2.07182 0.00326 0.00673 0.02905 0.03596 2.10778 A36 2.11466 -0.00666 -0.01653 -0.03239 -0.04877 2.06589 A37 2.11201 -0.00376 -0.00451 -0.02006 -0.02476 2.08725 A38 2.05916 0.00752 0.00902 0.04013 0.04952 2.10868 A39 2.11201 -0.00376 -0.00451 -0.02006 -0.02476 2.08725 A40 2.03366 0.00000 -0.00986 0.03273 0.02283 2.05649 A41 2.21586 0.00001 0.01972 -0.06546 -0.04566 2.17020 A42 2.03366 0.00000 -0.00986 0.03273 0.02283 2.05649 A43 2.06433 -0.00123 -0.00692 0.01231 0.00513 2.06946 A44 2.19536 -0.00158 0.01168 -0.05627 -0.04458 2.15078 A45 2.02188 0.00275 -0.00517 0.04410 0.03915 2.06103 A46 2.10646 -0.00269 -0.00382 -0.01271 -0.01667 2.08979 A47 2.11719 -0.00415 -0.00568 -0.02415 -0.02999 2.08720 A48 2.05920 0.00683 0.00942 0.03686 0.04655 2.10576 A49 2.08575 0.00389 0.00901 0.00960 0.01806 2.10381 A50 2.11796 -0.00656 -0.01554 -0.03212 -0.04767 2.07029 A51 2.07421 0.00268 0.00603 0.02597 0.03211 2.10632 A52 2.09574 0.00340 0.00974 0.00391 0.01324 2.10898 A53 2.11466 -0.00666 -0.01653 -0.03239 -0.04877 2.06589 A54 2.07182 0.00326 0.00673 0.02905 0.03596 2.10778 A55 2.10855 0.00399 0.01132 0.00128 0.01212 2.12067 A56 2.11009 -0.00716 -0.01738 -0.03378 -0.05095 2.05915 A57 2.06438 0.00318 0.00604 0.03271 0.03896 2.10334 A58 2.08476 0.00369 0.00768 0.01197 0.01913 2.10389 A59 2.07582 0.00215 0.00499 0.02176 0.02672 2.10254 A60 2.11721 -0.00580 -0.01307 -0.02969 -0.04286 2.07434 A61 2.09101 -0.00158 -0.00291 -0.00588 -0.00873 2.08227 A62 2.07538 0.00793 0.01409 0.02840 0.04232 2.11770 A63 2.11639 -0.00637 -0.01130 -0.02275 -0.03401 2.08237 A64 2.10869 -0.00495 -0.00864 -0.01491 -0.02335 2.08534 A65 2.15726 0.00053 0.00818 -0.02693 -0.01891 2.13835 A66 2.01452 0.00440 0.00015 0.04330 0.04329 2.05781 A67 2.14783 -0.00343 -0.00210 -0.02788 -0.03023 2.11761 A68 2.12234 -0.00434 -0.01092 -0.03069 -0.04149 2.08085 A69 2.01243 0.00777 0.01296 0.05885 0.07194 2.08436 A70 2.09485 0.00244 0.00599 0.00353 0.00920 2.10404 A71 2.09644 -0.00300 -0.00785 -0.01049 -0.01822 2.07823 A72 2.09173 0.00057 0.00189 0.00716 0.00917 2.10089 A73 2.07119 0.00220 0.00267 0.01084 0.01323 2.08443 A74 2.10463 -0.00048 0.00068 -0.00306 -0.00239 2.10224 A75 2.10578 -0.00169 -0.00339 -0.00635 -0.00976 2.09602 A76 2.11283 0.00082 0.00417 -0.00127 0.00292 2.11576 A77 2.10697 -0.00564 -0.01457 -0.03097 -0.04555 2.06142 A78 2.06282 0.00482 0.01031 0.03244 0.04273 2.10555 D1 0.06295 0.00005 0.00324 -0.01473 -0.01105 0.05190 D2 -3.11525 -0.00015 0.00058 -0.00756 -0.00685 -3.12210 D3 -3.04775 0.00094 0.00776 -0.00590 0.00244 -3.04531 D4 0.05723 0.00075 0.00510 0.00127 0.00664 0.06387 D5 -0.13790 0.00024 -0.00350 0.04162 0.03836 -0.09955 D6 3.08013 0.00052 0.00060 0.02228 0.02269 3.10282 D7 2.97253 -0.00050 -0.00779 0.03331 0.02604 2.99857 D8 -0.09262 -0.00022 -0.00369 0.01396 0.01038 -0.08224 D9 3.01346 -0.00111 -0.00981 0.01472 0.00421 3.01767 D10 -0.01549 -0.00164 -0.00581 -0.02877 -0.03427 -0.04976 D11 -0.09771 -0.00014 -0.00521 0.02373 0.01817 -0.07954 D12 -3.12666 -0.00067 -0.00121 -0.01975 -0.02032 3.13621 D13 0.03640 -0.00045 0.00000 -0.01464 -0.01444 0.02196 D14 3.11809 0.00008 -0.00058 0.01258 0.01188 3.12998 D15 -3.06949 -0.00005 0.00307 -0.02035 -0.01692 -3.08641 D16 0.01221 0.00048 0.00249 0.00687 0.00940 0.02161 D17 -0.05242 -0.00040 -0.00364 0.00970 0.00578 -0.04664 D18 3.06937 0.00013 -0.00190 0.02085 0.01875 3.08812 D19 -3.13415 -0.00089 -0.00291 -0.01739 -0.02038 3.12865 D20 -0.01237 -0.00037 -0.00118 -0.00623 -0.00741 -0.01978 D21 -0.03111 0.00097 0.00280 0.02454 0.02691 -0.00421 D22 3.07428 0.00080 0.00098 0.03276 0.03373 3.10801 D23 3.13034 0.00040 0.00094 0.01315 0.01379 -3.13905 D24 -0.04745 0.00023 -0.00088 0.02138 0.02061 -0.02684 D25 0.12365 -0.00073 0.00081 -0.04741 -0.04674 0.07691 D26 -3.09677 -0.00127 -0.00422 -0.02675 -0.03067 -3.12744 D27 -2.97952 -0.00079 0.00226 -0.05794 -0.05585 -3.03537 D28 0.08325 -0.00134 -0.00276 -0.03728 -0.03977 0.04348 D29 0.26019 0.00082 0.01132 -0.04105 -0.02984 0.23035 D30 -2.94380 -0.00040 0.00281 -0.03759 -0.03488 -2.97868 D31 -2.79849 0.00097 0.01619 -0.06523 -0.04905 -2.84754 D32 0.28070 -0.00025 0.00768 -0.06177 -0.05409 0.22662 D33 -0.25129 -0.00126 -0.01288 0.04147 0.02858 -0.22271 D34 2.86172 -0.00168 -0.01642 0.04194 0.02547 2.88719 D35 2.94778 -0.00010 -0.00568 0.04100 0.03533 2.98311 D36 -0.22240 -0.00052 -0.00922 0.04147 0.03222 -0.19018 D37 -2.68201 0.00205 0.02458 -0.07153 -0.04738 -2.72939 D38 0.45958 0.00205 0.02458 -0.07153 -0.04738 0.41220 D39 0.39581 0.00093 0.01596 -0.06705 -0.05135 0.34445 D40 -2.74578 0.00093 0.01596 -0.06705 -0.05135 -2.79714 D41 0.07274 0.00038 0.00530 -0.01296 -0.00727 0.06547 D42 -3.08832 0.00054 0.00396 0.00063 0.00458 -3.08374 D43 -3.04102 0.00093 0.00892 -0.01266 -0.00312 -3.04414 D44 0.08111 0.00109 0.00759 0.00092 0.00874 0.08984 D45 -0.06877 -0.00033 -0.00447 0.01487 0.01022 -0.05854 D46 -3.09893 -0.00060 0.00049 -0.02320 -0.02191 -3.12083 D47 3.04517 -0.00090 -0.00811 0.01439 0.00584 3.05101 D48 0.01501 -0.00117 -0.00315 -0.02369 -0.02629 -0.01128 D49 0.10889 0.00023 0.00522 -0.02470 -0.01945 0.08945 D50 3.14053 0.00023 0.00016 0.01442 0.01515 -3.12751 D51 -3.01373 0.00019 0.00677 -0.03722 -0.03061 -3.04434 D52 0.01790 0.00019 0.00171 0.00190 0.00398 0.02189 D53 0.17571 0.00062 0.00964 -0.03709 -0.02733 0.14838 D54 -3.01277 0.00058 0.00784 -0.02436 -0.01621 -3.02899 D55 -3.07451 0.00028 0.00345 -0.00367 0.00035 -3.07416 D56 0.02019 0.00024 0.00165 0.00906 0.01146 0.03166 D57 0.01310 0.00024 0.00182 -0.00013 0.00181 0.01490 D58 -3.12850 0.00024 0.00182 -0.00013 0.00181 -3.12669 D59 -3.08044 0.00000 0.00302 -0.01489 -0.01132 -3.09176 D60 0.06116 0.00000 0.00302 -0.01489 -0.01132 0.04984 D61 -0.29825 -0.00102 -0.01399 0.05192 0.03783 -0.26042 D62 2.84334 -0.00102 -0.01399 0.05192 0.03783 2.88118 D63 2.84334 -0.00102 -0.01399 0.05192 0.03783 2.88118 D64 -0.29825 -0.00102 -0.01399 0.05192 0.03783 -0.26042 D65 -3.12850 0.00024 0.00182 -0.00013 0.00181 -3.12669 D66 0.06116 0.00000 0.00302 -0.01489 -0.01132 0.04984 D67 0.01310 0.00024 0.00182 -0.00013 0.00181 0.01490 D68 -3.08044 0.00000 0.00302 -0.01489 -0.01132 -3.09176 D69 -2.74578 0.00093 0.01596 -0.06705 -0.05135 -2.79714 D70 0.45958 0.00205 0.02458 -0.07153 -0.04738 0.41220 D71 0.39581 0.00093 0.01596 -0.06705 -0.05135 0.34445 D72 -2.68201 0.00205 0.02458 -0.07153 -0.04738 -2.72939 D73 -0.22240 -0.00052 -0.00922 0.04147 0.03222 -0.19018 D74 2.94778 -0.00010 -0.00568 0.04100 0.03533 2.98311 D75 2.86172 -0.00168 -0.01642 0.04194 0.02547 2.88719 D76 -0.25129 -0.00126 -0.01288 0.04147 0.02858 -0.22271 D77 -2.94380 -0.00040 0.00281 -0.03759 -0.03488 -2.97868 D78 0.28070 -0.00025 0.00768 -0.06177 -0.05409 0.22662 D79 0.26019 0.00082 0.01132 -0.04105 -0.02984 0.23035 D80 -2.79849 0.00097 0.01619 -0.06523 -0.04905 -2.84754 D81 -0.06877 -0.00033 -0.00447 0.01487 0.01022 -0.05854 D82 -3.09893 -0.00060 0.00049 -0.02320 -0.02191 -3.12083 D83 3.04517 -0.00090 -0.00811 0.01439 0.00584 3.05101 D84 0.01501 -0.00117 -0.00315 -0.02369 -0.02629 -0.01128 D85 0.07274 0.00038 0.00530 -0.01296 -0.00727 0.06547 D86 -3.08832 0.00054 0.00396 0.00063 0.00458 -3.08374 D87 -3.04102 0.00093 0.00892 -0.01266 -0.00312 -3.04414 D88 0.08111 0.00109 0.00759 0.00092 0.00874 0.08984 D89 0.17571 0.00062 0.00964 -0.03709 -0.02733 0.14838 D90 -3.01277 0.00058 0.00784 -0.02436 -0.01621 -3.02899 D91 -3.07451 0.00028 0.00345 -0.00367 0.00035 -3.07416 D92 0.02019 0.00024 0.00165 0.00906 0.01146 0.03166 D93 0.10889 0.00023 0.00522 -0.02470 -0.01945 0.08945 D94 3.14053 0.00023 0.00016 0.01442 0.01515 -3.12751 D95 -3.01373 0.00019 0.00677 -0.03722 -0.03061 -3.04434 D96 0.01790 0.00019 0.00171 0.00190 0.00398 0.02189 D97 -0.09771 -0.00014 -0.00521 0.02373 0.01817 -0.07954 D98 3.01346 -0.00111 -0.00981 0.01472 0.00421 3.01767 D99 -3.12666 -0.00067 -0.00121 -0.01975 -0.02032 3.13621 D100 -0.01549 -0.00164 -0.00581 -0.02877 -0.03427 -0.04976 D101 -0.09262 -0.00022 -0.00369 0.01396 0.01038 -0.08224 D102 2.97253 -0.00050 -0.00779 0.03331 0.02604 2.99857 D103 3.08013 0.00052 0.00060 0.02228 0.02269 3.10282 D104 -0.13790 0.00024 -0.00350 0.04162 0.03836 -0.09955 D105 -3.04775 0.00094 0.00776 -0.00590 0.00244 -3.04531 D106 0.05723 0.00075 0.00510 0.00127 0.00664 0.06387 D107 0.06295 0.00005 0.00324 -0.01473 -0.01105 0.05190 D108 -3.11525 -0.00015 0.00058 -0.00756 -0.00685 -3.12210 D109 -3.09677 -0.00127 -0.00422 -0.02675 -0.03067 -3.12744 D110 0.08325 -0.00134 -0.00276 -0.03728 -0.03977 0.04348 D111 0.12365 -0.00073 0.00081 -0.04741 -0.04674 0.07691 D112 -2.97952 -0.00079 0.00226 -0.05794 -0.05585 -3.03537 D113 -0.03111 0.00097 0.00280 0.02454 0.02691 -0.00421 D114 3.13034 0.00040 0.00094 0.01315 0.01379 -3.13905 D115 3.07428 0.00080 0.00098 0.03276 0.03373 3.10801 D116 -0.04745 0.00023 -0.00088 0.02138 0.02061 -0.02684 D117 -0.05242 -0.00040 -0.00364 0.00970 0.00578 -0.04664 D118 -3.13415 -0.00089 -0.00291 -0.01739 -0.02038 3.12865 D119 3.06937 0.00013 -0.00190 0.02085 0.01875 3.08812 D120 -0.01237 -0.00037 -0.00118 -0.00623 -0.00741 -0.01978 D121 0.03640 -0.00045 0.00000 -0.01464 -0.01444 0.02196 D122 -3.06949 -0.00005 0.00307 -0.02035 -0.01692 -3.08641 D123 3.11809 0.00008 -0.00058 0.01258 0.01188 3.12998 D124 0.01221 0.00048 0.00249 0.00687 0.00940 0.02161 Item Value Threshold Converged? Maximum Force 0.053169 0.000450 NO RMS Force 0.015638 0.000300 NO Maximum Displacement 0.525439 0.001800 NO RMS Displacement 0.141799 0.001200 NO Predicted change in Energy=-5.585415D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.098358 -0.037481 0.087043 2 6 0 -0.032819 -0.068757 1.507288 3 6 0 1.186587 -0.102492 2.171153 4 6 0 2.387624 -0.078770 1.421660 5 6 0 2.353457 -0.078044 0.032442 6 6 0 1.121174 -0.106028 -0.676974 7 6 0 1.055555 -0.123348 -2.131135 8 6 0 -0.188940 0.215790 -2.754213 9 6 0 -1.382295 0.288735 -1.960204 10 6 0 -1.349909 0.115169 -0.599370 11 1 0 -2.262201 0.160781 -0.018332 12 1 0 -2.317242 0.493301 -2.466110 13 6 0 -0.223789 0.516405 -4.153218 14 6 0 0.937310 0.549566 -4.890184 15 6 0 2.176716 0.111616 -4.325884 16 6 0 2.206226 -0.386998 -2.976457 17 6 0 3.384698 -1.120394 -2.550479 18 6 0 4.599358 -0.955426 -3.291691 19 6 0 4.576089 -0.274065 -4.550263 20 6 0 3.387147 0.163227 -5.086511 21 1 0 3.350988 0.585237 -6.082550 22 1 0 5.500760 -0.176721 -5.104238 23 6 0 5.821215 -1.509959 -2.782353 24 6 0 5.843671 -2.263013 -1.635422 25 6 0 4.621746 -2.610946 -0.967075 26 6 0 3.374825 -2.079622 -1.455501 27 6 0 2.170469 -2.579486 -0.887840 28 6 0 2.189781 -3.482345 0.168365 29 6 0 3.418975 -3.934383 0.706449 30 6 0 4.611339 -3.511204 0.133741 31 1 0 5.561054 -3.884395 0.496775 32 1 0 3.432047 -4.628352 1.536853 33 1 0 1.251713 -3.840837 0.570740 34 1 0 1.221958 -2.270380 -1.305278 35 1 0 6.776897 -2.662349 -1.259152 36 1 0 6.733008 -1.323293 -3.335258 37 1 0 0.929125 0.876796 -5.921856 38 1 0 -1.170375 0.789353 -4.601385 39 1 0 3.280719 -0.028120 -0.521785 40 1 0 3.345476 -0.054563 1.923982 41 1 0 1.215333 -0.115092 3.252980 42 1 0 -0.962466 -0.034643 2.061919 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422100 0.000000 3 C 2.449250 1.388815 0.000000 4 C 2.821881 2.421977 1.415906 0.000000 5 C 2.452759 2.805276 2.436446 1.389639 0.000000 6 C 1.440721 2.470645 2.848880 2.451306 1.422173 7 C 2.501840 3.798113 4.304334 3.794568 2.523424 8 C 2.853960 4.273843 5.123730 4.915625 3.783592 9 C 2.438469 3.737966 4.880607 5.077830 4.249825 10 C 1.435565 2.491298 3.762577 4.253390 3.761840 11 H 2.175460 2.711153 4.093568 4.873585 4.622112 12 H 3.423999 4.617617 5.842602 6.130072 5.327723 13 C 4.278123 5.693875 6.509214 6.184899 4.951294 14 C 5.117619 6.500087 7.095760 6.506735 5.160583 15 C 4.967104 6.240231 6.575538 5.754564 4.366030 16 C 3.849455 5.021809 5.255331 4.412635 3.028300 17 C 4.501211 5.408404 5.306753 4.225758 2.970089 18 C 5.858925 6.728554 6.497474 5.279771 4.106547 19 C 6.588706 7.614336 7.529648 6.363285 5.097029 20 C 6.241370 7.431566 7.588594 6.588923 5.227849 21 H 7.095749 8.335676 8.560445 7.594876 6.231223 22 H 7.636682 8.622321 8.458659 7.231083 6.025009 23 C 6.741140 7.399175 6.928056 5.613517 4.690287 24 C 6.574769 7.016019 6.391111 5.104991 4.442685 25 C 5.478437 5.852365 5.285938 4.136336 3.543975 26 C 4.314254 4.943049 4.674404 3.640884 2.695084 27 C 3.543975 4.110338 4.057211 3.410942 2.671631 28 C 4.136336 4.287802 4.054746 3.632384 3.410942 29 C 5.285938 5.243977 4.670365 4.054746 4.057211 30 C 5.852365 5.941824 5.243977 4.287802 4.110338 31 H 6.855332 6.846287 6.020158 5.040720 4.999259 32 H 5.970076 5.726787 5.091939 4.669346 4.912424 33 H 4.064747 4.093377 4.067037 4.020884 3.957551 34 H 2.944084 3.785781 4.097141 3.687564 2.806443 35 H 7.481398 7.794366 7.040698 5.755638 5.283339 36 H 7.748098 8.414305 7.910354 6.561972 5.663259 37 H 6.164292 7.550602 8.156107 7.547686 6.196298 38 H 4.879983 6.272661 7.226198 7.049118 5.885756 39 H 3.433500 3.885656 3.412160 2.139431 1.081422 40 H 3.903156 3.403926 2.173521 1.081848 2.136019 41 H 3.428551 2.146502 1.082282 2.174700 3.415929 42 H 2.155650 1.083062 2.152897 3.411009 3.887931 6 7 8 9 10 6 C 0.000000 7 C 1.455744 0.000000 8 C 2.476871 1.432484 0.000000 9 C 2.840752 2.478335 1.435224 0.000000 10 C 2.482177 2.861722 2.449760 1.372240 0.000000 11 H 3.457198 3.943624 3.433145 2.135761 1.082571 12 H 3.922105 3.445029 2.165569 1.082550 2.136220 13 C 3.778971 2.476858 1.431362 2.490638 3.749530 14 C 4.267875 2.842384 2.437667 3.746116 4.881717 15 C 3.804745 2.475709 2.842064 4.277192 5.130693 16 C 2.558106 1.451938 2.479831 3.790365 4.306833 17 C 3.108457 2.568045 3.820704 5.005826 5.267822 18 C 4.433508 3.820704 4.958672 6.253077 6.617292 19 C 5.192981 4.274232 5.115785 6.521311 7.132918 20 C 4.964993 3.775274 4.269751 5.704132 6.525063 21 H 5.888138 4.624369 4.872926 6.283759 7.237725 22 H 6.227876 5.348087 6.168417 7.581428 8.204310 23 C 5.337980 5.005826 6.253077 7.470060 7.670168 24 C 5.279506 5.267822 6.617292 7.670168 7.647009 25 C 4.314254 4.501211 5.858925 6.741140 6.574769 26 C 3.095177 3.108457 4.433508 5.337980 5.279506 27 C 2.695084 2.970089 4.106547 4.690287 4.442685 28 C 3.640884 4.225758 5.279771 5.613517 5.104991 29 C 4.674404 5.306753 6.497474 6.928056 6.391111 30 C 4.943049 5.408404 6.728554 7.399175 7.016019 31 H 5.946956 6.430467 7.774501 8.465333 8.059743 32 H 5.540089 6.276696 7.415559 7.719135 7.066226 33 H 3.939877 4.599819 5.439395 5.513351 4.877251 34 H 2.255957 2.306399 3.204854 3.709465 3.578219 35 H 6.233853 6.319861 7.683865 8.704757 8.613647 36 H 6.327787 5.926487 7.114756 8.387345 8.653774 37 H 5.339627 3.922479 3.423589 4.624194 5.839772 38 H 4.631836 3.448177 2.168925 2.696547 4.062374 39 H 2.166516 2.747805 4.133009 4.890108 4.633495 40 H 3.422739 4.657514 5.869472 6.128342 5.333175 41 H 3.931092 5.386492 6.178013 5.838496 4.634014 42 H 3.442119 4.654243 4.884280 4.056884 2.693514 11 12 13 14 15 11 H 0.000000 12 H 2.470873 0.000000 13 C 4.623729 2.688757 0.000000 14 C 5.841487 4.058499 1.375635 0.000000 15 C 6.185580 4.878535 2.440510 1.430511 0.000000 16 C 5.386780 4.636501 2.847081 2.479849 1.438902 17 C 6.319861 5.926487 4.274232 3.775274 2.475709 18 C 7.683865 7.114756 5.115785 4.269751 2.842064 19 C 8.215212 7.242276 4.880709 3.746282 2.440510 20 C 7.589570 6.286136 3.746282 2.487871 1.430511 21 H 8.274225 6.724279 4.062769 2.692369 2.165435 22 H 9.286760 8.278273 5.844255 4.625839 3.426112 23 C 8.704757 8.387345 6.521311 5.704132 4.277192 24 C 8.613647 8.653774 7.132918 6.525063 5.130693 25 C 7.481398 7.748098 6.588706 6.241370 4.967104 26 C 6.233853 6.327787 5.192981 4.964993 3.804745 27 C 5.283339 5.663259 5.097029 5.227849 4.366030 28 C 5.755638 6.561972 6.363285 6.588923 5.754564 29 C 7.040698 7.910354 7.529648 7.588594 6.575538 30 C 7.794366 8.414305 7.614336 7.431566 6.240231 31 H 8.822251 9.487384 8.628666 8.370086 7.118981 32 H 7.601241 8.678097 8.497680 8.622144 7.642961 33 H 5.357942 6.383153 6.593818 7.013999 6.360381 34 H 4.439160 4.638038 4.238763 4.569975 3.963524 35 H 9.550654 9.701456 8.215212 7.589570 6.185580 36 H 9.701456 9.271594 7.242276 6.286136 4.878535 37 H 6.748988 4.756906 2.141769 1.082355 2.165435 38 H 4.753058 2.441793 1.082303 2.140850 3.426112 39 H 5.568942 5.948904 5.075962 4.990812 3.963524 40 H 5.938434 7.186059 7.070927 7.252386 6.360381 41 H 4.782346 6.749609 7.571105 8.174974 7.642961 42 H 2.460680 4.755753 6.283091 7.230643 7.118981 16 17 18 19 20 16 C 0.000000 17 C 1.451938 0.000000 18 C 2.479831 1.432484 0.000000 19 C 2.847081 2.476858 1.431362 0.000000 20 C 2.479849 2.842384 2.437667 1.375635 0.000000 21 H 3.450150 3.922479 3.423589 2.141769 1.082355 22 H 3.927547 3.448177 2.168925 1.082303 2.140850 23 C 3.790365 2.478335 1.435224 2.490638 3.746116 24 C 4.306833 2.861722 2.449760 3.749530 4.881717 25 C 3.849455 2.501840 2.853960 4.278123 5.117619 26 C 2.558106 1.455744 2.476871 3.778971 4.267875 27 C 3.028300 2.523424 3.783592 4.951294 5.160583 28 C 4.412635 3.794568 4.915625 6.184899 6.506735 29 C 5.255331 4.304334 5.123730 6.509214 7.095760 30 C 5.021809 3.798113 4.273843 5.693875 6.500087 31 H 5.962382 4.654243 4.884280 6.283091 7.230643 32 H 6.313612 5.386492 6.178013 7.571105 8.174974 33 H 5.042094 4.657514 5.869472 7.070927 7.252386 34 H 2.703470 2.747805 4.133009 5.075962 4.990812 35 H 5.386780 3.943624 3.433145 4.623729 5.841487 36 H 4.636501 3.445029 2.165569 2.688757 4.058499 37 H 3.450150 4.624369 4.872926 4.062769 2.692369 38 H 3.927547 5.348087 6.168417 5.844255 4.625839 39 H 2.703470 2.306399 3.204854 4.238763 4.569975 40 H 5.042094 4.599819 5.439395 6.593818 7.013999 41 H 6.313612 6.276696 7.415559 8.497680 8.622144 42 H 5.962382 6.430467 7.774501 8.628666 8.370086 21 22 23 24 25 21 H 0.000000 22 H 2.481771 0.000000 23 C 4.624194 2.696547 0.000000 24 C 5.839772 4.062374 1.372240 0.000000 25 C 6.164292 4.879983 2.438469 1.435565 0.000000 26 C 5.339627 4.631836 2.840752 2.482177 1.440721 27 C 6.196298 5.885756 4.249825 3.761840 2.452759 28 C 7.547686 7.049118 5.077830 4.253390 2.821881 29 C 8.156107 7.226198 4.880607 3.762577 2.449250 30 C 7.550602 6.272661 3.737966 2.491298 1.422100 31 H 8.255272 6.717278 4.056884 2.693514 2.155650 32 H 9.232734 8.258370 5.838496 4.634014 3.428551 33 H 8.262164 7.980321 6.128342 5.333175 3.903156 34 H 5.958996 6.092917 4.890108 4.633495 3.433500 35 H 6.748988 4.753058 2.135761 1.082571 2.175460 36 H 4.756906 2.441793 1.082550 2.136220 3.423999 37 H 2.444637 4.762167 6.283759 7.237725 7.095749 38 H 4.762167 6.759452 7.581428 8.204310 7.636682 39 H 5.594931 5.094069 3.709465 3.578219 2.944084 40 H 8.032056 7.352282 5.513351 4.877251 4.064747 41 H 9.602271 9.392113 7.719135 7.066226 5.970076 42 H 9.237019 9.651284 8.465333 8.059743 6.855332 26 27 28 29 30 26 C 0.000000 27 C 1.422173 0.000000 28 C 2.451306 1.389639 0.000000 29 C 2.848880 2.436446 1.415906 0.000000 30 C 2.470645 2.805276 2.421977 1.388815 0.000000 31 H 3.442119 3.887931 3.411009 2.152897 1.083062 32 H 3.931092 3.415929 2.174700 1.082282 2.146502 33 H 3.422739 2.136019 1.081848 2.173521 3.403926 34 H 2.166516 1.081422 2.139431 3.412160 3.885656 35 H 3.457198 4.622112 4.873585 4.093568 2.711153 36 H 3.922105 5.327723 6.130072 5.842602 4.617617 37 H 5.888138 6.231223 7.594876 8.560445 8.335676 38 H 6.227876 6.025009 7.231083 8.458659 8.622321 39 H 2.255957 2.806443 3.687564 4.097141 3.785781 40 H 3.939877 3.957551 4.020884 4.067037 4.093377 41 H 5.540089 4.912424 4.669346 5.091939 5.726787 42 H 5.946956 4.999259 5.040720 6.020158 6.846287 31 32 33 34 35 31 H 0.000000 32 H 2.483527 0.000000 33 H 4.310196 2.511456 0.000000 34 H 4.967916 4.303747 2.446767 0.000000 35 H 2.460680 4.782346 5.938434 5.568942 0.000000 36 H 4.755753 6.749609 7.186059 5.948904 2.470873 37 H 9.237019 9.602271 8.032056 5.594931 8.274225 38 H 9.651284 9.392113 7.352282 5.094069 9.286760 39 H 4.594372 5.042126 4.455030 3.143261 4.439160 40 H 4.649013 4.590959 4.533318 4.455030 5.357942 41 H 6.378841 5.313044 4.590959 5.042126 7.601241 42 H 7.734765 6.378841 4.649013 4.594372 8.822251 36 37 38 39 40 36 H 0.000000 37 H 6.724279 0.000000 38 H 8.278273 2.481771 0.000000 39 H 4.638038 5.958996 6.092917 0.000000 40 H 6.383153 8.262164 7.980321 2.446767 0.000000 41 H 8.678097 9.232734 8.258370 4.303747 2.511456 42 H 9.487384 8.255272 6.717278 4.967916 4.310196 41 42 41 H 0.000000 42 H 2.483527 0.000000 Stoichiometry C26H16 Framework group C2[C2(CC),X(C24H16)] Deg. of freedom 60 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 2.739218 -1.201267 2 6 0 -0.418190 2.941332 -2.545378 3 6 0 -1.201100 2.002607 -3.204661 4 6 0 -1.612992 0.834751 -2.518185 5 6 0 -1.194874 0.597226 -1.214400 6 6 0 -0.342160 1.509290 -0.533523 7 6 0 0.125327 1.277892 0.825558 8 6 0 0.661206 2.389542 1.552934 9 6 0 0.977852 3.604754 0.858050 10 6 0 0.709175 3.757161 -0.478972 11 1 0 0.966989 4.676396 -0.989364 12 1 0 1.432137 4.409036 1.422558 13 6 0 0.839004 2.291594 2.969829 14 6 0 0.436085 1.164992 3.648647 15 6 0 0.000000 0.000000 2.942259 16 6 0 0.000000 0.000000 1.503356 17 6 0 -0.125327 -1.277892 0.825558 18 6 0 -0.661206 -2.389542 1.552934 19 6 0 -0.839004 -2.291594 2.969829 20 6 0 -0.436085 -1.164992 3.648647 21 1 0 -0.472616 -1.127252 4.729727 22 1 0 -1.226987 -3.149135 3.504125 23 6 0 -0.977852 -3.604754 0.858050 24 6 0 -0.709175 -3.757161 -0.478972 25 6 0 0.000000 -2.739218 -1.201267 26 6 0 0.342160 -1.509290 -0.533523 27 6 0 1.194874 -0.597226 -1.214400 28 6 0 1.612992 -0.834751 -2.518185 29 6 0 1.201100 -2.002607 -3.204661 30 6 0 0.418190 -2.941332 -2.545378 31 1 0 0.134609 -3.865039 -3.034634 32 1 0 1.518014 -2.180078 -4.224173 33 1 0 2.263611 -0.117510 -3.000527 34 1 0 1.545597 0.284871 -0.696354 35 1 0 -0.966989 -4.676396 -0.989364 36 1 0 -1.432137 -4.409036 1.422558 37 1 0 0.472616 1.127252 4.729727 38 1 0 1.226987 3.149135 3.504125 39 1 0 -1.545597 -0.284871 -0.696354 40 1 0 -2.263611 0.117510 -3.000527 41 1 0 -1.518014 2.180078 -4.224173 42 1 0 -0.134609 3.865039 -3.034634 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2863598 0.2618386 0.1557180 Standard basis: 6-31G(d) (6D, 7F) There are 214 symmetry adapted cartesian basis functions of A symmetry. There are 208 symmetry adapted cartesian basis functions of B symmetry. There are 214 symmetry adapted basis functions of A symmetry. There are 208 symmetry adapted basis functions of B symmetry. 422 basis functions, 792 primitive gaussians, 422 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2142.3689412819 Hartrees. NAtoms= 42 NActive= 42 NUniq= 22 SFac= 3.64D+00 NAtFMM= 60 NAOKFM=F Big=F 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= 422 RedAO= T EigKep= 1.35D-04 NBF= 214 208 NBsUse= 422 1.00D-06 EigRej= -1.00D+00 NBFU= 214 208 Initial guess from the checkpoint file: "/scratch/webmo-13362/385220/Gau-12935.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999926 0.000000 0.000000 -0.012189 Ang= -1.40 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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= 0 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) = -1000.42824163 A.U. after 14 cycles NFock= 14 Conv=0.52D-08 -V/T= 2.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.006841822 -0.000237930 -0.002828643 2 6 0.007814729 0.000058611 -0.002751103 3 6 -0.002737043 -0.000159167 -0.010889674 4 6 -0.007871464 0.002671605 -0.006764771 5 6 -0.007876146 0.012162187 0.013806245 6 6 -0.006876848 0.013132035 0.004903633 7 6 -0.005100814 0.004734403 -0.004586399 8 6 0.007280477 -0.001539277 0.002526161 9 6 0.005236021 -0.000929778 0.007245014 10 6 0.006522271 0.001323152 -0.008429284 11 1 -0.002615355 -0.000235835 0.001785102 12 1 -0.003094128 0.000246767 -0.001213536 13 6 0.009869367 -0.001198349 0.002402271 14 6 -0.002129813 -0.002677699 0.009309137 15 6 0.000126528 -0.002137869 0.005785839 16 6 -0.000116798 0.001973467 -0.005340906 17 6 0.004852806 -0.000543964 -0.006754429 18 6 -0.007155300 -0.000575755 0.003197873 19 6 -0.009751624 -0.000791082 0.002981840 20 6 0.002524175 -0.003985586 0.008724096 21 1 0.000277238 0.001214673 -0.003054216 22 1 0.002737727 0.000522803 -0.001689961 23 6 -0.004939708 -0.004076846 0.006304700 24 6 -0.006859839 0.004380535 -0.007006931 25 6 -0.006941494 0.001922024 -0.001729117 26 6 0.006873038 -0.013067660 -0.005077853 27 6 0.008227736 -0.018102792 0.002271156 28 6 0.007566649 0.002478656 -0.007173676 29 6 0.002318110 0.007237606 -0.008267113 30 6 -0.007914815 0.001632474 -0.001825577 31 1 0.002386430 -0.001450384 0.001602481 32 1 -0.000344398 -0.001684197 0.002318811 33 1 -0.002204188 -0.001698630 0.001631006 34 1 0.002689195 -0.006323550 0.000814160 35 1 0.002685174 -0.000943859 0.001407572 36 1 0.003041337 0.000645214 -0.001200484 37 1 -0.000411756 0.001058192 -0.003096969 38 1 -0.002807862 0.000662232 -0.001517167 39 1 -0.002565734 0.004237516 0.004831395 40 1 0.002289217 0.000261946 0.002257175 41 1 0.000457244 -0.000222495 0.002841379 42 1 -0.002302165 0.000026609 0.002250764 ------------------------------------------------------------------- Cartesian Forces: Max 0.018102792 RMS 0.005185551 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.037774555 RMS 0.008912888 Search for a local minimum. Step number 3 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -4.50D-02 DEPred=-5.59D-02 R= 8.05D-01 TightC=F SS= 1.41D+00 RLast= 6.78D-01 DXNew= 8.4853D-01 2.0334D+00 Trust test= 8.05D-01 RLast= 6.78D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02633 0.02652 0.02682 0.02696 0.02717 Eigenvalues --- 0.02747 0.02754 0.02767 0.02780 0.02791 Eigenvalues --- 0.02805 0.02805 0.02811 0.02819 0.02819 Eigenvalues --- 0.02823 0.02829 0.02831 0.02845 0.02845 Eigenvalues --- 0.02867 0.02877 0.02880 0.02885 0.02885 Eigenvalues --- 0.02885 0.02888 0.02889 0.02890 0.02891 Eigenvalues --- 0.02898 0.02900 0.02903 0.02904 0.02904 Eigenvalues --- 0.02910 0.02910 0.02915 0.03605 0.15649 Eigenvalues --- 0.15952 0.15956 0.15959 0.15975 0.15989 Eigenvalues --- 0.15990 0.15992 0.15993 0.15994 0.15995 Eigenvalues --- 0.15997 0.16000 0.16000 0.16000 0.16021 Eigenvalues --- 0.21989 0.21996 0.22315 0.22420 0.22462 Eigenvalues --- 0.22603 0.22678 0.22765 0.23845 0.24121 Eigenvalues --- 0.24180 0.24314 0.24364 0.24550 0.24613 Eigenvalues --- 0.24727 0.24735 0.28315 0.33161 0.33162 Eigenvalues --- 0.33162 0.33165 0.33168 0.33171 0.33175 Eigenvalues --- 0.33176 0.33187 0.33193 0.33210 0.33216 Eigenvalues --- 0.33239 0.33247 0.33616 0.33751 0.41085 Eigenvalues --- 0.44584 0.45629 0.46753 0.47007 0.49783 Eigenvalues --- 0.49942 0.50175 0.50454 0.51246 0.51837 Eigenvalues --- 0.53624 0.53913 0.54773 0.55101 0.55328 Eigenvalues --- 0.55488 0.55522 0.55988 0.55989 0.56143 Eigenvalues --- 0.56341 0.56341 0.56346 0.56856 0.57291 Eigenvalues --- 0.57370 0.57384 0.57394 0.57403 0.62950 RFO step: Lambda=-5.89872613D-02 EMin= 2.63323741D-02 Quartic linear search produced a step of -0.25651. Iteration 1 RMS(Cart)= 0.38102745 RMS(Int)= 0.01108872 Iteration 2 RMS(Cart)= 0.03486907 RMS(Int)= 0.00066200 Iteration 3 RMS(Cart)= 0.00045654 RMS(Int)= 0.00065083 Iteration 4 RMS(Cart)= 0.00000030 RMS(Int)= 0.00065083 ClnCor: largest displacement from symmetrization is 2.59D-10 for atom 41. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68738 -0.00509 -0.02364 0.03638 0.01268 2.70006 R2 2.72257 -0.00384 -0.02705 0.04396 0.01675 2.73932 R3 2.71282 -0.01127 -0.03034 0.04298 0.01302 2.72585 R4 2.62448 -0.01284 -0.01579 0.01350 -0.00222 2.62226 R5 2.04669 0.00313 0.00797 -0.00968 -0.00171 2.04499 R6 2.67568 -0.01045 -0.02538 0.03508 0.00983 2.68551 R7 2.04522 0.00286 0.00817 -0.01077 -0.00259 2.04262 R8 2.62604 -0.00820 -0.01499 0.01713 0.00221 2.62825 R9 2.04440 0.00308 0.00840 -0.01071 -0.00231 2.04209 R10 2.68752 0.00026 -0.02178 0.03893 0.01708 2.70460 R11 2.04359 -0.00448 0.00657 -0.02049 -0.01392 2.02967 R12 2.75096 0.01896 -0.02727 0.07012 0.04249 2.79345 R13 2.70700 0.00011 -0.02338 0.04035 0.01633 2.72333 R14 2.74377 0.02899 -0.02420 0.07548 0.05049 2.79426 R15 2.71218 -0.00588 -0.02922 0.04581 0.01664 2.72882 R16 2.70488 -0.01294 -0.02878 0.03793 0.00972 2.71460 R17 2.59316 -0.01784 -0.01126 -0.00129 -0.01207 2.58109 R18 2.04572 0.00329 0.00823 -0.00981 -0.00158 2.04414 R19 2.04576 0.00315 0.00819 -0.01003 -0.00184 2.04393 R20 2.59957 -0.02015 -0.01301 0.00004 -0.01224 2.58733 R21 2.04526 0.00325 0.00831 -0.01007 -0.00175 2.04350 R22 2.70327 -0.01041 -0.02833 0.03927 0.01116 2.71443 R23 2.04535 0.00327 0.00831 -0.01000 -0.00169 2.04367 R24 2.71913 0.00221 -0.02555 0.04651 0.01996 2.73909 R25 2.70327 -0.01041 -0.02833 0.03927 0.01116 2.71443 R26 2.74377 0.02899 -0.02420 0.07548 0.05049 2.79426 R27 2.70700 0.00011 -0.02338 0.04035 0.01633 2.72333 R28 2.75096 0.01896 -0.02727 0.07012 0.04249 2.79345 R29 2.70488 -0.01294 -0.02878 0.03793 0.00972 2.71460 R30 2.71218 -0.00588 -0.02922 0.04581 0.01664 2.72882 R31 2.59957 -0.02015 -0.01301 0.00004 -0.01224 2.58733 R32 2.04526 0.00325 0.00831 -0.01007 -0.00175 2.04350 R33 2.04535 0.00327 0.00831 -0.01000 -0.00169 2.04367 R34 2.59316 -0.01784 -0.01126 -0.00129 -0.01207 2.58109 R35 2.04572 0.00329 0.00823 -0.00981 -0.00158 2.04414 R36 2.71282 -0.01127 -0.03034 0.04298 0.01302 2.72585 R37 2.04576 0.00315 0.00819 -0.01003 -0.00184 2.04393 R38 2.72257 -0.00384 -0.02705 0.04396 0.01675 2.73932 R39 2.68738 -0.00509 -0.02364 0.03638 0.01268 2.70006 R40 2.68752 0.00026 -0.02178 0.03893 0.01708 2.70460 R41 2.62604 -0.00820 -0.01499 0.01713 0.00221 2.62825 R42 2.04359 -0.00448 0.00657 -0.02049 -0.01392 2.02967 R43 2.67568 -0.01045 -0.02538 0.03508 0.00983 2.68551 R44 2.04440 0.00308 0.00840 -0.01071 -0.00231 2.04209 R45 2.62448 -0.01284 -0.01579 0.01350 -0.00222 2.62226 R46 2.04522 0.00286 0.00817 -0.01077 -0.00259 2.04262 R47 2.04669 0.00313 0.00797 -0.00968 -0.00171 2.04499 A1 2.08237 0.00713 0.00872 0.00074 0.00933 2.09170 A2 2.11770 -0.01205 -0.01085 -0.00679 -0.01716 2.10053 A3 2.08227 0.00484 0.00224 0.00531 0.00710 2.08938 A4 2.11576 0.00085 -0.00075 0.00137 0.00037 2.11612 A5 2.06142 0.00040 0.01168 -0.01837 -0.00660 2.05482 A6 2.10555 -0.00131 -0.01096 0.01656 0.00566 2.11120 A7 2.08443 -0.00222 -0.00339 -0.00166 -0.00511 2.07931 A8 2.09602 0.00146 0.00250 0.00047 0.00296 2.09899 A9 2.10224 0.00069 0.00061 0.00085 0.00144 2.10369 A10 2.10404 0.00131 -0.00236 0.00564 0.00329 2.10733 A11 2.10089 -0.00162 -0.00235 0.00003 -0.00232 2.09858 A12 2.07823 0.00031 0.00467 -0.00564 -0.00096 2.07727 A13 2.11761 0.00684 0.00775 0.00148 0.00902 2.12663 A14 2.08436 -0.00635 -0.01845 0.01612 -0.00224 2.08212 A15 2.08085 -0.00051 0.01064 -0.01779 -0.00705 2.07380 A16 2.05781 -0.01438 -0.01110 -0.01066 -0.02180 2.03601 A17 2.08534 0.00240 0.00599 -0.00607 -0.00135 2.08399 A18 2.13835 0.01175 0.00485 0.01487 0.02039 2.15874 A19 2.06103 -0.02147 -0.01004 -0.02889 -0.03955 2.02148 A20 2.15078 0.02840 0.01144 0.04262 0.05576 2.20654 A21 2.06946 -0.00725 -0.00132 -0.01672 -0.02021 2.04925 A22 2.08720 0.01133 0.00769 0.00977 0.01647 2.10367 A23 2.08979 0.00819 0.00428 0.00772 0.01109 2.10088 A24 2.10576 -0.01960 -0.01194 -0.01805 -0.02824 2.07751 A25 2.12067 0.00258 -0.00311 0.00395 0.00018 2.12085 A26 2.05915 -0.00083 0.01307 -0.02137 -0.00800 2.05115 A27 2.10334 -0.00176 -0.00999 0.01733 0.00763 2.11097 A28 2.10389 -0.00237 -0.00491 -0.00378 -0.00924 2.09465 A29 2.07434 0.00085 0.01099 -0.01588 -0.00501 2.06934 A30 2.10254 0.00113 -0.00685 0.01729 0.01030 2.11284 A31 2.10381 -0.00066 -0.00463 -0.00376 -0.00952 2.09429 A32 2.07029 0.00012 0.01223 -0.01774 -0.00546 2.06484 A33 2.10632 0.00009 -0.00824 0.01862 0.01049 2.11680 A34 2.10898 0.00261 -0.00340 0.00098 -0.00371 2.10527 A35 2.10778 -0.00159 -0.00922 0.01793 0.00931 2.11709 A36 2.06589 -0.00108 0.01251 -0.01929 -0.00618 2.05970 A37 2.08725 0.01077 0.00635 0.00887 0.01394 2.10119 A38 2.10868 -0.02154 -0.01270 -0.01773 -0.02788 2.08080 A39 2.08725 0.01077 0.00635 0.00887 0.01394 2.10119 A40 2.05649 -0.01889 -0.00586 -0.03341 -0.04099 2.01550 A41 2.17020 0.03777 0.01171 0.06681 0.08197 2.25218 A42 2.05649 -0.01889 -0.00586 -0.03341 -0.04099 2.01550 A43 2.06946 -0.00725 -0.00132 -0.01672 -0.02021 2.04925 A44 2.15078 0.02840 0.01144 0.04262 0.05576 2.20654 A45 2.06103 -0.02147 -0.01004 -0.02889 -0.03955 2.02148 A46 2.08979 0.00819 0.00428 0.00772 0.01109 2.10088 A47 2.08720 0.01133 0.00769 0.00977 0.01647 2.10367 A48 2.10576 -0.01960 -0.01194 -0.01805 -0.02824 2.07751 A49 2.10381 -0.00066 -0.00463 -0.00376 -0.00952 2.09429 A50 2.07029 0.00012 0.01223 -0.01774 -0.00546 2.06484 A51 2.10632 0.00009 -0.00824 0.01862 0.01049 2.11680 A52 2.10898 0.00261 -0.00340 0.00098 -0.00371 2.10527 A53 2.06589 -0.00108 0.01251 -0.01929 -0.00618 2.05970 A54 2.10778 -0.00159 -0.00922 0.01793 0.00931 2.11709 A55 2.12067 0.00258 -0.00311 0.00395 0.00018 2.12085 A56 2.05915 -0.00083 0.01307 -0.02137 -0.00800 2.05115 A57 2.10334 -0.00176 -0.00999 0.01733 0.00763 2.11097 A58 2.10389 -0.00237 -0.00491 -0.00378 -0.00924 2.09465 A59 2.10254 0.00113 -0.00685 0.01729 0.01030 2.11284 A60 2.07434 0.00085 0.01099 -0.01588 -0.00501 2.06934 A61 2.08227 0.00484 0.00224 0.00531 0.00710 2.08938 A62 2.11770 -0.01205 -0.01085 -0.00679 -0.01716 2.10053 A63 2.08237 0.00713 0.00872 0.00074 0.00933 2.09170 A64 2.08534 0.00240 0.00599 -0.00607 -0.00135 2.08399 A65 2.13835 0.01175 0.00485 0.01487 0.02039 2.15874 A66 2.05781 -0.01438 -0.01110 -0.01066 -0.02180 2.03601 A67 2.11761 0.00684 0.00775 0.00148 0.00902 2.12663 A68 2.08085 -0.00051 0.01064 -0.01779 -0.00705 2.07380 A69 2.08436 -0.00635 -0.01845 0.01612 -0.00224 2.08212 A70 2.10404 0.00131 -0.00236 0.00564 0.00329 2.10733 A71 2.07823 0.00031 0.00467 -0.00564 -0.00096 2.07727 A72 2.10089 -0.00162 -0.00235 0.00003 -0.00232 2.09858 A73 2.08443 -0.00222 -0.00339 -0.00166 -0.00511 2.07931 A74 2.10224 0.00069 0.00061 0.00085 0.00144 2.10369 A75 2.09602 0.00146 0.00250 0.00047 0.00296 2.09899 A76 2.11576 0.00085 -0.00075 0.00137 0.00037 2.11612 A77 2.06142 0.00040 0.01168 -0.01837 -0.00660 2.05482 A78 2.10555 -0.00131 -0.01096 0.01656 0.00566 2.11120 D1 0.05190 0.00322 0.00284 0.02270 0.02558 0.07748 D2 -3.12210 0.00118 0.00176 0.00766 0.00950 -3.11261 D3 -3.04531 0.00536 -0.00063 0.04200 0.04168 -3.00363 D4 0.06387 0.00332 -0.00170 0.02696 0.02560 0.08947 D5 -0.09955 -0.00496 -0.00984 -0.03531 -0.04521 -0.14476 D6 3.10282 -0.00123 -0.00582 -0.00237 -0.00855 3.09428 D7 2.99857 -0.00750 -0.00668 -0.05453 -0.06183 2.93674 D8 -0.08224 -0.00376 -0.00266 -0.02158 -0.02517 -0.10741 D9 3.01767 -0.00733 -0.00108 -0.05594 -0.05698 2.96069 D10 -0.04976 -0.00131 0.00879 -0.02020 -0.01156 -0.06132 D11 -0.07954 -0.00525 -0.00466 -0.03652 -0.04096 -0.12050 D12 3.13621 0.00077 0.00521 -0.00078 0.00446 3.14067 D13 0.02196 0.00124 0.00370 0.00524 0.00912 0.03107 D14 3.12998 -0.00106 -0.00305 -0.00656 -0.00960 3.12037 D15 -3.08641 0.00330 0.00434 0.02132 0.02595 -3.06046 D16 0.02161 0.00099 -0.00241 0.00952 0.00723 0.02884 D17 -0.04664 -0.00263 -0.00148 -0.01979 -0.02131 -0.06795 D18 3.08812 -0.00233 -0.00481 -0.01394 -0.01894 3.06918 D19 3.12865 -0.00034 0.00523 -0.00794 -0.00257 3.12608 D20 -0.01978 -0.00003 0.00190 -0.00209 -0.00020 -0.01998 D21 -0.00421 -0.00025 -0.00690 0.00539 -0.00170 -0.00591 D22 3.10801 -0.00120 -0.00865 -0.00236 -0.01122 3.09678 D23 -3.13905 -0.00054 -0.00354 -0.00041 -0.00403 3.14010 D24 -0.02684 -0.00150 -0.00529 -0.00815 -0.01356 -0.04040 D25 0.07691 0.00361 0.01199 0.02177 0.03386 0.11076 D26 -3.12744 -0.00063 0.00787 -0.01307 -0.00543 -3.13286 D27 -3.03537 0.00466 0.01433 0.02894 0.04326 -2.99211 D28 0.04348 0.00042 0.01020 -0.00589 0.00398 0.04745 D29 0.23035 0.00931 0.00765 0.07951 0.08629 0.31664 D30 -2.97868 0.00334 0.00895 0.02604 0.03333 -2.94535 D31 -2.84754 0.01419 0.01258 0.11501 0.12727 -2.72026 D32 0.22662 0.00822 0.01387 0.06155 0.07432 0.30093 D33 -0.22271 -0.01055 -0.00733 -0.08747 -0.09406 -0.31678 D34 2.88719 -0.01340 -0.00653 -0.10794 -0.11382 2.77337 D35 2.98311 -0.00631 -0.00906 -0.03894 -0.04921 2.93390 D36 -0.19018 -0.00916 -0.00827 -0.05941 -0.06896 -0.25914 D37 -2.72939 0.02030 0.01215 0.16943 0.18191 -2.54748 D38 0.41220 0.02030 0.01215 0.16943 0.18191 0.59412 D39 0.34445 0.01380 0.01317 0.11530 0.12757 0.47202 D40 -2.79714 0.01380 0.01317 0.11530 0.12757 -2.66957 D41 0.06547 0.00505 0.00187 0.03449 0.03627 0.10174 D42 -3.08374 0.00326 -0.00118 0.02281 0.02198 -3.06176 D43 -3.04414 0.00741 0.00080 0.05467 0.05505 -2.98909 D44 0.08984 0.00561 -0.00224 0.04298 0.04076 0.13060 D45 -0.05854 -0.00402 -0.00262 -0.03004 -0.03215 -0.09070 D46 -3.12083 0.00250 0.00562 0.01042 0.01600 -3.10483 D47 3.05101 -0.00632 -0.00150 -0.05021 -0.05080 3.00021 D48 -0.01128 0.00020 0.00674 -0.00974 -0.00264 -0.01392 D49 0.08945 0.00523 0.00499 0.03137 0.03702 0.12646 D50 -3.12751 -0.00091 -0.00389 -0.00639 -0.01024 -3.13775 D51 -3.04434 0.00707 0.00785 0.04351 0.05186 -2.99248 D52 0.02189 0.00093 -0.00102 0.00576 0.00461 0.02649 D53 0.14838 0.00920 0.00701 0.05690 0.06452 0.21290 D54 -3.02899 0.00709 0.00416 0.04403 0.04846 -2.98053 D55 -3.07416 0.00254 -0.00009 0.01391 0.01414 -3.06003 D56 0.03166 0.00043 -0.00294 0.00104 -0.00192 0.02973 D57 0.01490 0.00175 -0.00046 0.00989 0.00953 0.02443 D58 -3.12669 0.00175 -0.00046 0.00989 0.00953 -3.11716 D59 -3.09176 0.00383 0.00290 0.02172 0.02476 -3.06699 D60 0.04984 0.00383 0.00290 0.02172 0.02476 0.07460 D61 -0.26042 -0.01247 -0.00970 -0.09496 -0.10456 -0.36497 D62 2.88118 -0.01247 -0.00970 -0.09496 -0.10456 2.77662 D63 2.88118 -0.01247 -0.00970 -0.09496 -0.10456 2.77662 D64 -0.26042 -0.01247 -0.00970 -0.09496 -0.10456 -0.36497 D65 -3.12669 0.00175 -0.00046 0.00989 0.00953 -3.11716 D66 0.04984 0.00383 0.00290 0.02172 0.02476 0.07460 D67 0.01490 0.00175 -0.00046 0.00989 0.00953 0.02443 D68 -3.09176 0.00383 0.00290 0.02172 0.02476 -3.06699 D69 -2.79714 0.01380 0.01317 0.11530 0.12757 -2.66957 D70 0.41220 0.02030 0.01215 0.16943 0.18191 0.59412 D71 0.34445 0.01380 0.01317 0.11530 0.12757 0.47202 D72 -2.72939 0.02030 0.01215 0.16943 0.18191 -2.54748 D73 -0.19018 -0.00916 -0.00827 -0.05941 -0.06896 -0.25914 D74 2.98311 -0.00631 -0.00906 -0.03894 -0.04921 2.93390 D75 2.88719 -0.01340 -0.00653 -0.10794 -0.11382 2.77337 D76 -0.22271 -0.01055 -0.00733 -0.08747 -0.09406 -0.31678 D77 -2.97868 0.00334 0.00895 0.02604 0.03333 -2.94535 D78 0.22662 0.00822 0.01387 0.06155 0.07432 0.30093 D79 0.23035 0.00931 0.00765 0.07951 0.08629 0.31664 D80 -2.84754 0.01419 0.01258 0.11501 0.12727 -2.72026 D81 -0.05854 -0.00402 -0.00262 -0.03004 -0.03215 -0.09070 D82 -3.12083 0.00250 0.00562 0.01042 0.01600 -3.10483 D83 3.05101 -0.00632 -0.00150 -0.05021 -0.05080 3.00021 D84 -0.01128 0.00020 0.00674 -0.00974 -0.00264 -0.01392 D85 0.06547 0.00505 0.00187 0.03449 0.03627 0.10174 D86 -3.08374 0.00326 -0.00118 0.02281 0.02198 -3.06176 D87 -3.04414 0.00741 0.00080 0.05467 0.05505 -2.98909 D88 0.08984 0.00561 -0.00224 0.04298 0.04076 0.13060 D89 0.14838 0.00920 0.00701 0.05690 0.06452 0.21290 D90 -3.02899 0.00709 0.00416 0.04403 0.04846 -2.98053 D91 -3.07416 0.00254 -0.00009 0.01391 0.01414 -3.06003 D92 0.03166 0.00043 -0.00294 0.00104 -0.00192 0.02973 D93 0.08945 0.00523 0.00499 0.03137 0.03702 0.12646 D94 -3.12751 -0.00091 -0.00389 -0.00639 -0.01024 -3.13775 D95 -3.04434 0.00707 0.00785 0.04351 0.05186 -2.99248 D96 0.02189 0.00093 -0.00102 0.00576 0.00461 0.02649 D97 -0.07954 -0.00525 -0.00466 -0.03652 -0.04096 -0.12050 D98 3.01767 -0.00733 -0.00108 -0.05594 -0.05698 2.96069 D99 3.13621 0.00077 0.00521 -0.00078 0.00446 3.14067 D100 -0.04976 -0.00131 0.00879 -0.02020 -0.01156 -0.06132 D101 -0.08224 -0.00376 -0.00266 -0.02158 -0.02517 -0.10741 D102 2.99857 -0.00750 -0.00668 -0.05453 -0.06183 2.93674 D103 3.10282 -0.00123 -0.00582 -0.00237 -0.00855 3.09428 D104 -0.09955 -0.00496 -0.00984 -0.03531 -0.04521 -0.14476 D105 -3.04531 0.00536 -0.00063 0.04200 0.04168 -3.00363 D106 0.06387 0.00332 -0.00170 0.02696 0.02560 0.08947 D107 0.05190 0.00322 0.00284 0.02270 0.02558 0.07748 D108 -3.12210 0.00118 0.00176 0.00766 0.00950 -3.11261 D109 -3.12744 -0.00063 0.00787 -0.01307 -0.00543 -3.13286 D110 0.04348 0.00042 0.01020 -0.00589 0.00398 0.04745 D111 0.07691 0.00361 0.01199 0.02177 0.03386 0.11076 D112 -3.03537 0.00466 0.01433 0.02894 0.04326 -2.99211 D113 -0.00421 -0.00025 -0.00690 0.00539 -0.00170 -0.00591 D114 -3.13905 -0.00054 -0.00354 -0.00041 -0.00403 3.14010 D115 3.10801 -0.00120 -0.00865 -0.00236 -0.01122 3.09678 D116 -0.02684 -0.00150 -0.00529 -0.00815 -0.01356 -0.04040 D117 -0.04664 -0.00263 -0.00148 -0.01979 -0.02131 -0.06795 D118 3.12865 -0.00034 0.00523 -0.00794 -0.00257 3.12608 D119 3.08812 -0.00233 -0.00481 -0.01394 -0.01894 3.06918 D120 -0.01978 -0.00003 0.00190 -0.00209 -0.00020 -0.01998 D121 0.02196 0.00124 0.00370 0.00524 0.00912 0.03107 D122 -3.08641 0.00330 0.00434 0.02132 0.02595 -3.06046 D123 3.12998 -0.00106 -0.00305 -0.00656 -0.00960 3.12037 D124 0.02161 0.00099 -0.00241 0.00952 0.00723 0.02884 Item Value Threshold Converged? Maximum Force 0.037775 0.000450 NO RMS Force 0.008913 0.000300 NO Maximum Displacement 1.912442 0.001800 NO RMS Displacement 0.397990 0.001200 NO Predicted change in Energy=-4.812860D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.205995 0.274503 0.185481 2 6 0 -0.206223 0.481473 1.599221 3 6 0 0.975513 0.688182 2.296589 4 6 0 2.202653 0.731184 1.581165 5 6 0 2.236188 0.489257 0.211971 6 6 0 1.051384 0.182324 -0.529916 7 6 0 1.041547 -0.091988 -1.982437 8 6 0 -0.208144 0.149298 -2.658376 9 6 0 -1.439781 0.246117 -1.910768 10 6 0 -1.449040 0.231191 -0.545029 11 1 0 -2.376280 0.300623 0.007478 12 1 0 -2.358274 0.352284 -2.472193 13 6 0 -0.236639 0.359599 -4.079120 14 6 0 0.935059 0.437552 -4.783132 15 6 0 2.179985 0.056372 -4.176375 16 6 0 2.209712 -0.445902 -2.817042 17 6 0 3.403968 -1.240670 -2.458538 18 6 0 4.623178 -0.966919 -3.176473 19 6 0 4.594007 -0.202896 -4.392601 20 6 0 3.395106 0.178793 -4.932541 21 1 0 3.338253 0.623306 -5.916785 22 1 0 5.523642 -0.046697 -4.922463 23 6 0 5.881160 -1.508889 -2.719342 24 6 0 5.943159 -2.385081 -1.673399 25 6 0 4.728645 -2.910455 -1.099276 26 6 0 3.446115 -2.393312 -1.533984 27 6 0 2.286482 -3.125564 -1.124807 28 6 0 2.369220 -4.198823 -0.244117 29 6 0 3.623458 -4.613697 0.279636 30 6 0 4.780313 -3.986579 -0.160775 31 1 0 5.755572 -4.327656 0.161105 32 1 0 3.682232 -5.439175 0.974975 33 1 0 1.463976 -4.718658 0.035267 34 1 0 1.332301 -2.857817 -1.538863 35 1 0 6.889885 -2.783762 -1.334841 36 1 0 6.775775 -1.211606 -3.249799 37 1 0 0.947685 0.740310 -5.821273 38 1 0 -1.188094 0.572085 -4.547047 39 1 0 3.169834 0.568491 -0.313025 40 1 0 3.125271 0.957457 2.096263 41 1 0 0.955270 0.862642 3.363134 42 1 0 -1.163432 0.517570 2.102727 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.428810 0.000000 3 C 2.454358 1.387642 0.000000 4 C 2.821006 2.421851 1.421109 0.000000 5 C 2.451751 2.808896 2.444280 1.390807 0.000000 6 C 1.449583 2.490841 2.872417 2.466441 1.431211 7 C 2.527953 3.835891 4.350067 3.837321 2.565237 8 C 2.846612 4.270536 5.122804 4.911643 3.785396 9 C 2.432548 3.727878 4.871439 5.069142 4.251809 10 C 1.442456 2.490992 3.763255 4.255062 3.771015 11 H 2.177729 2.697313 4.077345 4.860915 4.620851 12 H 3.420757 4.606997 5.828228 6.113536 5.322836 13 C 4.265559 5.679729 6.498226 6.174709 4.954305 14 C 5.100559 6.483739 7.084271 6.495944 5.162040 15 C 4.976572 6.263562 6.614317 5.796995 4.410003 16 C 3.920429 5.118607 5.381320 4.552999 3.170196 17 C 4.724237 5.697777 5.677067 4.653017 3.389391 18 C 6.013715 6.944653 6.782272 5.601572 4.393145 19 C 6.650321 7.707950 7.657204 6.502074 5.219240 20 C 6.258693 7.464925 7.640303 6.644956 5.282564 21 H 7.065480 8.311063 8.546710 7.584225 6.228496 22 H 7.682643 8.697280 8.563891 7.343790 6.120213 23 C 6.976528 7.724490 7.352010 6.086354 5.086354 24 C 6.952763 7.532733 7.062807 5.856166 5.055499 25 C 6.012090 6.568103 6.210320 5.179472 4.414720 26 C 4.838564 5.605437 5.502069 4.583975 3.580710 27 C 4.414720 5.161843 5.288596 4.712092 3.854405 28 C 5.179472 5.651192 5.681586 5.259693 4.712092 29 C 6.210320 6.509111 6.260162 5.681586 5.288596 30 C 6.568103 6.922905 6.509111 5.651192 5.161843 31 H 7.531317 7.793516 7.250371 6.342844 5.965845 32 H 6.956129 7.110825 6.827700 6.374163 6.149758 33 H 5.267164 5.681274 5.880994 5.712812 5.267819 34 H 3.892447 4.833786 5.235656 4.834565 3.883985 35 H 7.875016 8.344173 7.760249 6.544317 5.895946 36 H 7.921792 8.667630 8.247099 6.930086 5.956898 37 H 6.134252 7.514135 8.118077 7.508070 6.174407 38 H 4.842509 6.224860 7.178442 7.005530 5.863516 39 H 3.425078 3.880982 3.411665 2.133041 1.074055 40 H 3.900622 3.401833 2.175798 1.080625 2.135471 41 H 3.433937 2.146100 1.080909 2.179142 3.421988 42 H 2.156757 1.082160 2.154478 3.412943 3.890138 6 7 8 9 10 6 C 0.000000 7 C 1.478229 0.000000 8 C 2.473428 1.441125 0.000000 9 C 2.848986 2.505282 1.444029 0.000000 10 C 2.500947 2.893719 2.452094 1.365852 0.000000 11 H 3.471551 3.974349 3.439548 2.135338 1.081600 12 H 3.927734 3.463527 2.167700 1.081711 2.134322 13 C 3.779851 2.496752 1.436506 2.482374 3.738476 14 C 4.262454 2.852305 2.429936 3.731888 4.867035 15 C 3.819197 2.476170 2.831275 4.274539 5.136833 16 C 2.639571 1.478658 2.495089 3.823482 4.359697 17 C 3.358444 2.669677 3.875475 5.096321 5.420293 18 C 4.591594 3.875475 4.985583 6.311333 6.725458 19 C 5.255370 4.294318 5.117836 6.539703 7.177093 20 C 4.987600 3.783606 4.260999 5.701910 6.535959 21 H 5.868781 4.611464 4.839302 6.246603 7.206087 22 H 6.272800 5.360502 6.165864 7.592451 8.237563 23 C 5.566015 5.096321 6.311333 7.571658 7.841386 24 C 5.641683 5.420293 6.725458 7.841386 7.922291 25 C 4.838564 4.724237 6.013715 6.976528 6.952763 26 C 3.657429 3.358444 4.591594 5.566015 5.641683 27 C 3.580710 3.389391 4.393145 5.086354 5.055499 28 C 4.583975 4.653017 5.601572 6.086354 5.856166 29 C 5.502069 5.677067 6.782272 7.352010 7.062807 30 C 5.605437 5.697777 6.944653 7.724490 7.532733 31 H 6.553382 6.690118 7.972359 8.774118 8.555007 32 H 6.386495 6.656719 7.717986 8.178329 7.797013 33 H 4.950686 5.065141 5.809363 6.071889 5.772643 34 H 3.215486 2.816222 3.559357 4.178176 4.273820 35 H 6.598005 6.470555 7.793370 8.882296 8.902326 36 H 6.489180 5.978388 7.139816 8.450640 8.777530 37 H 5.321707 3.929147 3.418941 4.608283 5.817409 38 H 4.615682 3.462588 2.169361 2.668252 4.024978 39 H 2.164254 2.784380 4.133658 4.889300 4.636981 40 H 3.434917 4.698834 5.862711 6.115718 5.331811 41 H 3.953215 5.430828 6.174219 5.824981 4.631757 42 H 3.456676 4.682099 4.869938 4.032145 2.678469 11 12 13 14 15 11 H 0.000000 12 H 2.480275 0.000000 13 C 4.613223 2.661504 0.000000 14 C 5.825261 4.024146 1.369155 0.000000 15 C 6.190625 4.856706 2.437515 1.436417 0.000000 16 C 5.437512 4.650002 2.868154 2.504145 1.449465 17 C 6.470555 5.978388 4.294318 3.783606 2.476170 18 C 7.793370 7.139816 5.117836 4.260999 2.831275 19 C 8.258277 7.233976 4.873378 3.735049 2.437515 20 C 7.597864 6.259776 3.735049 2.478126 1.436417 21 H 8.237531 6.662514 4.028202 2.663647 2.166109 22 H 9.318462 8.263632 5.835850 4.616168 3.427436 23 C 8.882296 8.450640 6.539703 5.701910 4.274539 24 C 8.902326 8.777530 7.177093 6.535959 5.136833 25 C 7.875016 7.921792 6.650321 6.258693 4.976572 26 C 6.598005 6.489180 5.255370 4.987600 3.819197 27 C 5.895946 5.956898 5.219240 5.282564 4.410003 28 C 6.544317 6.930086 6.502074 6.644956 5.796995 29 C 7.760249 8.247099 7.657204 7.640303 6.614317 30 C 8.344173 8.667630 7.707950 7.464925 6.263562 31 H 9.357969 9.729881 8.709561 8.389877 7.128692 32 H 8.401601 9.050507 8.632914 8.674023 7.680768 33 H 6.319930 6.827254 6.753441 7.076950 6.407145 34 H 5.110820 4.979578 4.389333 4.641394 4.020887 35 H 9.857843 9.831419 8.258277 7.597864 6.190625 36 H 9.831419 9.299531 7.233976 6.259776 4.856706 37 H 6.724315 4.721893 2.140716 1.081462 2.166109 38 H 4.714783 2.392207 1.081375 2.140471 3.427436 39 H 5.561821 5.938748 5.082436 4.999322 4.020887 40 H 5.921277 7.162841 7.056573 7.238329 6.407145 41 H 4.761881 6.729864 7.553862 8.157374 7.680768 42 H 2.430665 4.731264 6.252929 7.198966 7.128692 16 17 18 19 20 16 C 0.000000 17 C 1.478658 0.000000 18 C 2.495089 1.441125 0.000000 19 C 2.868154 2.496752 1.436506 0.000000 20 C 2.504145 2.852305 2.429936 1.369155 0.000000 21 H 3.467740 3.929147 3.418941 2.140716 1.081462 22 H 3.946429 3.462588 2.169361 1.081375 2.140471 23 C 3.823482 2.505282 1.444029 2.482374 3.731888 24 C 4.359697 2.893719 2.452094 3.738476 4.867035 25 C 3.920429 2.527953 2.846612 4.265559 5.100559 26 C 2.639571 1.478229 2.473428 3.779851 4.262454 27 C 3.170196 2.565237 3.785396 4.954305 5.162040 28 C 4.552999 3.837321 4.911643 6.174709 6.495944 29 C 5.381320 4.350067 5.122804 6.498226 7.084271 30 C 5.118607 3.835891 4.270536 5.679729 6.483739 31 H 6.042392 4.682099 4.869938 6.252929 7.198966 32 H 6.440534 5.430828 6.174219 7.553862 8.157374 33 H 5.191169 4.698834 5.862711 7.056573 7.238329 34 H 2.867216 2.784380 4.133658 5.082436 4.999322 35 H 5.437512 3.974349 3.439548 4.613223 5.825261 36 H 4.650002 3.463527 2.167700 2.661504 4.024146 37 H 3.467740 4.611464 4.839302 4.028202 2.663647 38 H 3.946429 5.360502 6.165864 5.835850 4.616168 39 H 2.867216 2.816222 3.559357 4.389333 4.641394 40 H 5.191169 5.065141 5.809363 6.753441 7.076950 41 H 6.440534 6.656719 7.717986 8.632914 8.674023 42 H 6.042392 6.690118 7.972359 8.709561 8.389877 21 22 23 24 25 21 H 0.000000 22 H 2.492690 0.000000 23 C 4.608283 2.668252 0.000000 24 C 5.817409 4.024978 1.365852 0.000000 25 C 6.134252 4.842509 2.432548 1.442456 0.000000 26 C 5.321707 4.615682 2.848986 2.500947 1.449583 27 C 6.174407 5.863516 4.251809 3.771015 2.451751 28 C 7.508070 7.005530 5.069142 4.255062 2.821006 29 C 8.118077 7.178442 4.871439 3.763255 2.454358 30 C 7.514135 6.224860 3.727878 2.490992 1.428810 31 H 8.203426 6.650043 4.032145 2.678469 2.156757 32 H 9.185225 8.200573 5.824981 4.631757 3.433937 33 H 8.214403 7.930145 6.115718 5.331811 3.900622 34 H 5.942076 6.076059 4.889300 4.636981 3.425078 35 H 6.724315 4.714783 2.135338 1.081600 2.177729 36 H 4.721893 2.392207 1.081711 2.134322 3.420757 37 H 2.395335 4.729337 6.246603 7.206087 7.065480 38 H 4.729337 6.750647 7.592451 8.237563 7.682643 39 H 5.606558 5.212081 4.178176 4.273820 3.892447 40 H 8.022840 7.484854 6.071889 5.772643 5.267164 41 H 9.583986 9.505159 8.178329 7.797013 6.956129 42 H 9.197223 9.715382 8.774118 8.555007 7.531317 26 27 28 29 30 26 C 0.000000 27 C 1.431211 0.000000 28 C 2.466441 1.390807 0.000000 29 C 2.872417 2.444280 1.421109 0.000000 30 C 2.490841 2.808896 2.421851 1.387642 0.000000 31 H 3.456676 3.890138 3.412943 2.154478 1.082160 32 H 3.953215 3.421988 2.179142 1.080909 2.146100 33 H 3.434917 2.135471 1.080625 2.175798 3.401833 34 H 2.164254 1.074055 2.133041 3.411665 3.880982 35 H 3.471551 4.620851 4.860915 4.077345 2.697313 36 H 3.927734 5.322836 6.113536 5.828228 4.606997 37 H 5.868781 6.228496 7.584225 8.546710 8.311063 38 H 6.272800 6.120213 7.343790 8.563891 8.697280 39 H 3.215486 3.883985 4.834565 5.235656 4.833786 40 H 4.950686 5.267819 5.712812 5.880994 5.681274 41 H 6.386495 6.149758 6.374163 6.827700 7.110825 42 H 6.553382 5.965845 6.342844 7.250371 7.793516 31 32 33 34 35 31 H 0.000000 32 H 2.489296 0.000000 33 H 4.311208 2.514529 0.000000 34 H 4.961416 4.301740 2.440892 0.000000 35 H 2.430665 4.761881 5.921277 5.561821 0.000000 36 H 4.731264 6.729864 7.162841 5.938748 2.480275 37 H 9.197223 9.583986 8.022840 5.606558 8.237531 38 H 9.715382 9.505159 7.484854 5.212081 9.318462 39 H 5.557256 6.165513 5.566436 4.076616 5.110820 40 H 6.212547 6.518005 6.263058 5.566436 6.319930 41 H 7.761127 7.269974 6.518005 6.165513 8.401601 42 H 8.667106 7.761127 6.212547 5.557256 9.357969 36 37 38 39 40 36 H 0.000000 37 H 6.662514 0.000000 38 H 8.263632 2.492690 0.000000 39 H 4.979578 5.942076 6.076059 0.000000 40 H 6.827254 8.214403 7.930145 2.440892 0.000000 41 H 9.050507 9.185225 8.200573 4.301740 2.514529 42 H 9.729881 8.203426 6.650043 4.961416 4.311208 41 42 41 H 0.000000 42 H 2.489296 0.000000 Stoichiometry C26H16 Framework group C2[C2(CC),X(C24H16)] Deg. of freedom 60 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 3.006045 -1.164585 2 6 0 -0.546831 3.417986 -2.418690 3 6 0 -1.572235 2.706563 -3.025300 4 6 0 -2.110348 1.569243 -2.364629 5 6 0 -1.567657 1.120964 -1.165097 6 6 0 -0.450737 1.772296 -0.551403 7 6 0 0.164580 1.324654 0.715941 8 6 0 0.876109 2.333762 1.459090 9 6 0 1.299746 3.555722 0.816779 10 6 0 0.942979 3.847267 -0.469016 11 1 0 1.267418 4.763184 -0.944091 12 1 0 1.895478 4.245878 1.398920 13 6 0 1.118229 2.164952 2.864946 14 6 0 0.581588 1.094090 3.528163 15 6 0 0.000000 0.000000 2.801516 16 6 0 0.000000 0.000000 1.352051 17 6 0 -0.164580 -1.324654 0.715941 18 6 0 -0.876109 -2.333762 1.459090 19 6 0 -1.118229 -2.164952 2.864946 20 6 0 -0.581588 -1.094090 3.528163 21 1 0 -0.623997 -1.022270 4.606404 22 1 0 -1.624898 -2.958465 3.396920 23 6 0 -1.299746 -3.555722 0.816779 24 6 0 -0.942979 -3.847267 -0.469016 25 6 0 0.000000 -3.006045 -1.164585 26 6 0 0.450737 -1.772296 -0.551403 27 6 0 1.567657 -1.120964 -1.165097 28 6 0 2.110348 -1.569243 -2.364629 29 6 0 1.572235 -2.706563 -3.025300 30 6 0 0.546831 -3.417986 -2.418690 31 1 0 0.166073 -4.330370 -2.858747 32 1 0 1.987494 -3.043517 -3.964654 33 1 0 2.953115 -1.041914 -2.788210 34 1 0 2.018366 -0.284425 -0.664438 35 1 0 -1.267418 -4.763184 -0.944091 36 1 0 -1.895478 -4.245878 1.398920 37 1 0 0.623997 1.022270 4.606404 38 1 0 1.624898 2.958465 3.396920 39 1 0 -2.018366 0.284425 -0.664438 40 1 0 -2.953115 1.041914 -2.788210 41 1 0 -1.987494 3.043517 -3.964654 42 1 0 -0.166073 4.330370 -2.858747 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2800846 0.2125419 0.1498418 Standard basis: 6-31G(d) (6D, 7F) There are 214 symmetry adapted cartesian basis functions of A symmetry. There are 208 symmetry adapted cartesian basis functions of B symmetry. There are 214 symmetry adapted basis functions of A symmetry. There are 208 symmetry adapted basis functions of B symmetry. 422 basis functions, 792 primitive gaussians, 422 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2076.3056134651 Hartrees. NAtoms= 42 NActive= 42 NUniq= 22 SFac= 3.64D+00 NAtFMM= 60 NAOKFM=F Big=F 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= 422 RedAO= T EigKep= 1.68D-04 NBF= 214 208 NBsUse= 422 1.00D-06 EigRej= -1.00D+00 NBFU= 214 208 Initial guess from the checkpoint file: "/scratch/webmo-13362/385220/Gau-12935.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999512 0.000000 0.000000 0.031245 Ang= 3.58 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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= 0 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) = -1000.42800895 A.U. after 15 cycles NFock= 15 Conv=0.50D-08 -V/T= 2.0107 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.003569965 -0.002042773 -0.002100630 2 6 0.009683326 0.000555448 -0.009963099 3 6 0.001346955 -0.000822741 -0.014167424 4 6 -0.011332946 -0.003297004 -0.005617147 5 6 -0.013693909 -0.006212454 0.002626494 6 6 -0.001003344 -0.003945482 0.001195925 7 6 -0.003254055 -0.001552096 -0.000613672 8 6 0.004298866 -0.001687656 0.001458750 9 6 0.012044784 -0.000001374 0.001829397 10 6 0.012459294 0.002020736 -0.001546427 11 1 -0.003421043 -0.000661262 0.001746372 12 1 -0.003539324 -0.000404748 -0.001516861 13 6 0.008003268 -0.000326182 0.009101068 14 6 0.003896007 -0.004202177 0.010428135 15 6 0.000085392 -0.001442810 0.003904759 16 6 -0.000112722 0.001904599 -0.005154527 17 6 0.003249772 0.001624458 0.000417836 18 6 -0.004215149 0.000273134 0.002369452 19 6 -0.007641809 -0.005781162 0.007427587 20 6 -0.003431863 -0.003640165 0.010796048 21 1 0.000308257 0.001541483 -0.003465855 22 1 0.003105232 0.001409113 -0.001902712 23 6 -0.011964261 -0.001359174 0.001852734 24 6 -0.012537021 -0.000707429 -0.002007850 25 6 -0.003618732 0.002866753 -0.000129352 26 6 0.001104582 0.002234913 0.003433486 27 6 0.013871724 0.003208033 0.005504545 28 6 0.011154201 0.006317160 -0.002556473 29 6 -0.001879104 0.009814149 -0.010166540 30 6 -0.010066324 0.005915845 -0.007550533 31 1 0.002745503 -0.001653347 0.001989356 32 1 -0.000422002 -0.002681235 0.002567807 33 1 -0.002855573 -0.002659275 0.001229619 34 1 -0.007399136 0.004255929 -0.001151220 35 1 0.003494742 -0.000583977 0.001623690 36 1 0.003483751 0.001343737 -0.001024380 37 1 -0.000463228 0.001076972 -0.003620621 38 1 -0.003195839 0.000121830 -0.002240568 39 1 0.007288136 -0.002380431 -0.003924547 40 1 0.002938268 0.001262026 0.002551837 41 1 0.000558533 0.000374365 0.003675410 42 1 -0.002643169 -0.000075724 0.002690131 ------------------------------------------------------------------- Cartesian Forces: Max 0.014167424 RMS 0.005161039 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027586221 RMS 0.005844064 Search for a local minimum. Step number 4 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 3 DE= 2.33D-04 DEPred=-4.81D-02 R=-4.83D-03 Trust test=-4.83D-03 RLast= 6.98D-01 DXMaxT set to 4.24D-01 ITU= -1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.59335. Iteration 1 RMS(Cart)= 0.22808270 RMS(Int)= 0.00401892 Iteration 2 RMS(Cart)= 0.01318712 RMS(Int)= 0.00016394 Iteration 3 RMS(Cart)= 0.00003989 RMS(Int)= 0.00016326 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00016326 ClnCor: largest displacement from symmetrization is 1.43D-11 for atom 41. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70006 -0.01147 -0.00752 0.00000 -0.00751 2.69255 R2 2.73932 -0.01625 -0.00994 0.00000 -0.00991 2.72941 R3 2.72585 -0.00825 -0.00773 0.00000 -0.00783 2.71802 R4 2.62226 -0.00726 0.00131 0.00000 0.00129 2.62356 R5 2.04499 0.00359 0.00101 0.00000 0.00101 2.04600 R6 2.68551 -0.00986 -0.00583 0.00000 -0.00587 2.67964 R7 2.04262 0.00368 0.00154 0.00000 0.00154 2.04416 R8 2.62825 -0.00940 -0.00131 0.00000 -0.00132 2.62692 R9 2.04209 0.00399 0.00137 0.00000 0.00137 2.04346 R10 2.70460 -0.01348 -0.01013 0.00000 -0.01011 2.69448 R11 2.02967 0.00808 0.00826 0.00000 0.00826 2.03793 R12 2.79345 -0.02262 -0.02521 0.00000 -0.02513 2.76832 R13 2.72333 -0.01763 -0.00969 0.00000 -0.00953 2.71380 R14 2.79426 -0.02759 -0.02996 0.00000 -0.02976 2.76449 R15 2.72882 -0.00961 -0.00987 0.00000 -0.00987 2.71895 R16 2.71460 -0.00711 -0.00577 0.00000 -0.00591 2.70869 R17 2.58109 -0.00287 0.00716 0.00000 0.00706 2.58814 R18 2.04414 0.00375 0.00094 0.00000 0.00094 2.04508 R19 2.04393 0.00378 0.00109 0.00000 0.00109 2.04502 R20 2.58733 -0.00208 0.00727 0.00000 0.00709 2.59441 R21 2.04350 0.00381 0.00104 0.00000 0.00104 2.04454 R22 2.71443 -0.00812 -0.00662 0.00000 -0.00667 2.70776 R23 2.04367 0.00377 0.00100 0.00000 0.00100 2.04467 R24 2.73909 -0.01788 -0.01184 0.00000 -0.01159 2.72750 R25 2.71443 -0.00812 -0.00662 0.00000 -0.00667 2.70776 R26 2.79426 -0.02759 -0.02996 0.00000 -0.02976 2.76449 R27 2.72333 -0.01763 -0.00969 0.00000 -0.00953 2.71380 R28 2.79345 -0.02262 -0.02521 0.00000 -0.02513 2.76832 R29 2.71460 -0.00711 -0.00577 0.00000 -0.00591 2.70869 R30 2.72882 -0.00961 -0.00987 0.00000 -0.00987 2.71895 R31 2.58733 -0.00208 0.00727 0.00000 0.00709 2.59441 R32 2.04350 0.00381 0.00104 0.00000 0.00104 2.04454 R33 2.04367 0.00377 0.00100 0.00000 0.00100 2.04467 R34 2.58109 -0.00287 0.00716 0.00000 0.00706 2.58814 R35 2.04414 0.00375 0.00094 0.00000 0.00094 2.04508 R36 2.72585 -0.00825 -0.00773 0.00000 -0.00783 2.71802 R37 2.04393 0.00378 0.00109 0.00000 0.00109 2.04502 R38 2.73932 -0.01625 -0.00994 0.00000 -0.00991 2.72941 R39 2.70006 -0.01147 -0.00752 0.00000 -0.00751 2.69255 R40 2.70460 -0.01348 -0.01013 0.00000 -0.01011 2.69448 R41 2.62825 -0.00940 -0.00131 0.00000 -0.00132 2.62692 R42 2.02967 0.00808 0.00826 0.00000 0.00826 2.03793 R43 2.68551 -0.00986 -0.00583 0.00000 -0.00587 2.67964 R44 2.04209 0.00399 0.00137 0.00000 0.00137 2.04346 R45 2.62226 -0.00726 0.00131 0.00000 0.00129 2.62356 R46 2.04262 0.00368 0.00154 0.00000 0.00154 2.04416 R47 2.04499 0.00359 0.00101 0.00000 0.00101 2.04600 A1 2.09170 -0.00255 -0.00553 0.00000 -0.00549 2.08620 A2 2.10053 0.00367 0.01018 0.00000 0.01007 2.11061 A3 2.08938 -0.00109 -0.00421 0.00000 -0.00411 2.08526 A4 2.11612 -0.00097 -0.00022 0.00000 -0.00016 2.11597 A5 2.05482 0.00158 0.00392 0.00000 0.00390 2.05872 A6 2.11120 -0.00057 -0.00336 0.00000 -0.00337 2.10783 A7 2.07931 0.00146 0.00303 0.00000 0.00306 2.08237 A8 2.09899 -0.00009 -0.00176 0.00000 -0.00175 2.09724 A9 2.10369 -0.00131 -0.00086 0.00000 -0.00085 2.10284 A10 2.10733 -0.00138 -0.00195 0.00000 -0.00194 2.10539 A11 2.09858 -0.00015 0.00138 0.00000 0.00137 2.09995 A12 2.07727 0.00154 0.00057 0.00000 0.00056 2.07783 A13 2.12663 -0.00307 -0.00535 0.00000 -0.00528 2.12135 A14 2.08212 0.00205 0.00133 0.00000 0.00130 2.08342 A15 2.07380 0.00103 0.00418 0.00000 0.00415 2.07795 A16 2.03601 0.00684 0.01294 0.00000 0.01295 2.04896 A17 2.08399 -0.00102 0.00080 0.00000 0.00110 2.08510 A18 2.15874 -0.00572 -0.01210 0.00000 -0.01226 2.14648 A19 2.02148 0.01034 0.02347 0.00000 0.02362 2.04510 A20 2.20654 -0.01351 -0.03309 0.00000 -0.03353 2.17301 A21 2.04925 0.00327 0.01199 0.00000 0.01255 2.06181 A22 2.10367 -0.00462 -0.00977 0.00000 -0.00953 2.09414 A23 2.10088 -0.00242 -0.00658 0.00000 -0.00635 2.09452 A24 2.07751 0.00706 0.01676 0.00000 0.01632 2.09384 A25 2.12085 -0.00255 -0.00010 0.00000 0.00008 2.12093 A26 2.05115 0.00178 0.00475 0.00000 0.00466 2.05581 A27 2.11097 0.00079 -0.00453 0.00000 -0.00461 2.10636 A28 2.09465 0.00041 0.00548 0.00000 0.00564 2.10029 A29 2.06934 0.00026 0.00297 0.00000 0.00301 2.07235 A30 2.11284 -0.00036 -0.00611 0.00000 -0.00607 2.10677 A31 2.09429 -0.00050 0.00565 0.00000 0.00594 2.10024 A32 2.06484 0.00108 0.00324 0.00000 0.00323 2.06807 A33 2.11680 -0.00025 -0.00622 0.00000 -0.00625 2.11055 A34 2.10527 -0.00232 0.00220 0.00000 0.00254 2.10780 A35 2.11709 0.00057 -0.00553 0.00000 -0.00568 2.11141 A36 2.05970 0.00179 0.00367 0.00000 0.00352 2.06322 A37 2.10119 -0.00417 -0.00827 0.00000 -0.00795 2.09324 A38 2.08080 0.00835 0.01654 0.00000 0.01590 2.09670 A39 2.10119 -0.00417 -0.00827 0.00000 -0.00795 2.09324 A40 2.01550 0.00919 0.02432 0.00000 0.02475 2.04025 A41 2.25218 -0.01839 -0.04864 0.00000 -0.04950 2.20268 A42 2.01550 0.00919 0.02432 0.00000 0.02475 2.04025 A43 2.04925 0.00327 0.01199 0.00000 0.01255 2.06181 A44 2.20654 -0.01351 -0.03309 0.00000 -0.03353 2.17301 A45 2.02148 0.01034 0.02347 0.00000 0.02362 2.04510 A46 2.10088 -0.00242 -0.00658 0.00000 -0.00635 2.09452 A47 2.10367 -0.00462 -0.00977 0.00000 -0.00953 2.09414 A48 2.07751 0.00706 0.01676 0.00000 0.01632 2.09384 A49 2.09429 -0.00050 0.00565 0.00000 0.00594 2.10024 A50 2.06484 0.00108 0.00324 0.00000 0.00323 2.06807 A51 2.11680 -0.00025 -0.00622 0.00000 -0.00625 2.11055 A52 2.10527 -0.00232 0.00220 0.00000 0.00254 2.10780 A53 2.05970 0.00179 0.00367 0.00000 0.00352 2.06322 A54 2.11709 0.00057 -0.00553 0.00000 -0.00568 2.11141 A55 2.12085 -0.00255 -0.00010 0.00000 0.00008 2.12093 A56 2.05115 0.00178 0.00475 0.00000 0.00466 2.05581 A57 2.11097 0.00079 -0.00453 0.00000 -0.00461 2.10636 A58 2.09465 0.00041 0.00548 0.00000 0.00564 2.10029 A59 2.11284 -0.00036 -0.00611 0.00000 -0.00607 2.10677 A60 2.06934 0.00026 0.00297 0.00000 0.00301 2.07235 A61 2.08938 -0.00109 -0.00421 0.00000 -0.00411 2.08526 A62 2.10053 0.00367 0.01018 0.00000 0.01007 2.11061 A63 2.09170 -0.00255 -0.00553 0.00000 -0.00549 2.08620 A64 2.08399 -0.00102 0.00080 0.00000 0.00110 2.08510 A65 2.15874 -0.00572 -0.01210 0.00000 -0.01226 2.14648 A66 2.03601 0.00684 0.01294 0.00000 0.01295 2.04896 A67 2.12663 -0.00307 -0.00535 0.00000 -0.00528 2.12135 A68 2.07380 0.00103 0.00418 0.00000 0.00415 2.07795 A69 2.08212 0.00205 0.00133 0.00000 0.00130 2.08342 A70 2.10733 -0.00138 -0.00195 0.00000 -0.00194 2.10539 A71 2.07727 0.00154 0.00057 0.00000 0.00056 2.07783 A72 2.09858 -0.00015 0.00138 0.00000 0.00137 2.09995 A73 2.07931 0.00146 0.00303 0.00000 0.00306 2.08237 A74 2.10369 -0.00131 -0.00086 0.00000 -0.00085 2.10284 A75 2.09899 -0.00009 -0.00176 0.00000 -0.00175 2.09724 A76 2.11612 -0.00097 -0.00022 0.00000 -0.00016 2.11597 A77 2.05482 0.00158 0.00392 0.00000 0.00390 2.05872 A78 2.11120 -0.00057 -0.00336 0.00000 -0.00337 2.10783 D1 0.07748 -0.00129 -0.01518 0.00000 -0.01522 0.06226 D2 -3.11261 -0.00047 -0.00564 0.00000 -0.00566 -3.11827 D3 -3.00363 -0.00175 -0.02473 0.00000 -0.02484 -3.02847 D4 0.08947 -0.00093 -0.01519 0.00000 -0.01529 0.07418 D5 -0.14476 0.00218 0.02682 0.00000 0.02682 -0.11793 D6 3.09428 0.00146 0.00507 0.00000 0.00517 3.09945 D7 2.93674 0.00281 0.03669 0.00000 0.03681 2.97355 D8 -0.10741 0.00209 0.01493 0.00000 0.01515 -0.09226 D9 2.96069 0.00237 0.03381 0.00000 0.03384 2.99453 D10 -0.06132 -0.00053 0.00686 0.00000 0.00687 -0.05445 D11 -0.12050 0.00196 0.02430 0.00000 0.02427 -0.09623 D12 3.14067 -0.00094 -0.00265 0.00000 -0.00270 3.13798 D13 0.03107 -0.00073 -0.00541 0.00000 -0.00546 0.02561 D14 3.12037 0.00052 0.00570 0.00000 0.00570 3.12608 D15 -3.06046 -0.00163 -0.01540 0.00000 -0.01549 -3.07595 D16 0.02884 -0.00038 -0.00429 0.00000 -0.00432 0.02452 D17 -0.06795 0.00111 0.01265 0.00000 0.01267 -0.05528 D18 3.06918 0.00108 0.01124 0.00000 0.01130 3.08048 D19 3.12608 -0.00019 0.00153 0.00000 0.00150 3.12758 D20 -0.01998 -0.00021 0.00012 0.00000 0.00012 -0.01985 D21 -0.00591 0.00058 0.00101 0.00000 0.00108 -0.00482 D22 3.09678 0.00089 0.00666 0.00000 0.00671 3.10350 D23 3.14010 0.00061 0.00239 0.00000 0.00243 -3.14065 D24 -0.04040 0.00092 0.00805 0.00000 0.00807 -0.03233 D25 0.11076 -0.00190 -0.02009 0.00000 -0.02011 0.09066 D26 -3.13286 -0.00080 0.00322 0.00000 0.00326 -3.12960 D27 -2.99211 -0.00223 -0.02567 0.00000 -0.02566 -3.01777 D28 0.04745 -0.00113 -0.00236 0.00000 -0.00230 0.04516 D29 0.31664 -0.00308 -0.05120 0.00000 -0.05099 0.26565 D30 -2.94535 -0.00166 -0.01978 0.00000 -0.01936 -2.96471 D31 -2.72026 -0.00463 -0.07552 0.00000 -0.07545 -2.79571 D32 0.30093 -0.00320 -0.04410 0.00000 -0.04382 0.25711 D33 -0.31678 0.00344 0.05581 0.00000 0.05564 -0.26113 D34 2.77337 0.00425 0.06753 0.00000 0.06738 2.84075 D35 2.93390 0.00343 0.02920 0.00000 0.02950 2.96340 D36 -0.25914 0.00424 0.04092 0.00000 0.04124 -0.21790 D37 -2.54748 -0.00662 -0.10794 0.00000 -0.10801 -2.65549 D38 0.59412 -0.00662 -0.10794 0.00000 -0.10801 0.48610 D39 0.47202 -0.00477 -0.07569 0.00000 -0.07547 0.39655 D40 -2.66957 -0.00477 -0.07569 0.00000 -0.07547 -2.74504 D41 0.10174 -0.00174 -0.02152 0.00000 -0.02152 0.08022 D42 -3.06176 -0.00094 -0.01304 0.00000 -0.01312 -3.07488 D43 -2.98909 -0.00227 -0.03266 0.00000 -0.03259 -3.02168 D44 0.13060 -0.00147 -0.02418 0.00000 -0.02420 0.10640 D45 -0.09070 0.00140 0.01908 0.00000 0.01896 -0.07173 D46 -3.10483 -0.00146 -0.00950 0.00000 -0.00954 -3.11437 D47 3.00021 0.00186 0.03014 0.00000 0.02994 3.03016 D48 -0.01392 -0.00100 0.00157 0.00000 0.00144 -0.01248 D49 0.12646 -0.00252 -0.02196 0.00000 -0.02213 0.10433 D50 -3.13775 0.00050 0.00607 0.00000 0.00603 -3.13172 D51 -2.99248 -0.00336 -0.03077 0.00000 -0.03088 -3.02336 D52 0.02649 -0.00034 -0.00273 0.00000 -0.00272 0.02377 D53 0.21290 -0.00413 -0.03828 0.00000 -0.03844 0.17446 D54 -2.98053 -0.00314 -0.02875 0.00000 -0.02883 -3.00936 D55 -3.06003 -0.00109 -0.00839 0.00000 -0.00851 -3.06853 D56 0.02973 -0.00010 0.00114 0.00000 0.00110 0.03083 D57 0.02443 -0.00068 -0.00565 0.00000 -0.00568 0.01875 D58 -3.11716 -0.00068 -0.00565 0.00000 -0.00568 -3.12284 D59 -3.06699 -0.00160 -0.01469 0.00000 -0.01476 -3.08175 D60 0.07460 -0.00160 -0.01469 0.00000 -0.01476 0.05984 D61 -0.36497 0.00465 0.06204 0.00000 0.06203 -0.30294 D62 2.77662 0.00465 0.06204 0.00000 0.06203 2.83865 D63 2.77662 0.00465 0.06204 0.00000 0.06203 2.83865 D64 -0.36497 0.00465 0.06204 0.00000 0.06203 -0.30294 D65 -3.11716 -0.00068 -0.00565 0.00000 -0.00568 -3.12284 D66 0.07460 -0.00160 -0.01469 0.00000 -0.01476 0.05984 D67 0.02443 -0.00068 -0.00565 0.00000 -0.00568 0.01875 D68 -3.06699 -0.00160 -0.01469 0.00000 -0.01476 -3.08175 D69 -2.66957 -0.00477 -0.07569 0.00000 -0.07547 -2.74504 D70 0.59412 -0.00662 -0.10794 0.00000 -0.10801 0.48610 D71 0.47202 -0.00477 -0.07569 0.00000 -0.07547 0.39655 D72 -2.54748 -0.00662 -0.10794 0.00000 -0.10801 -2.65549 D73 -0.25914 0.00424 0.04092 0.00000 0.04124 -0.21790 D74 2.93390 0.00343 0.02920 0.00000 0.02950 2.96340 D75 2.77337 0.00425 0.06753 0.00000 0.06738 2.84075 D76 -0.31678 0.00344 0.05581 0.00000 0.05564 -0.26113 D77 -2.94535 -0.00166 -0.01978 0.00000 -0.01936 -2.96471 D78 0.30093 -0.00320 -0.04410 0.00000 -0.04382 0.25711 D79 0.31664 -0.00308 -0.05120 0.00000 -0.05099 0.26565 D80 -2.72026 -0.00463 -0.07552 0.00000 -0.07545 -2.79571 D81 -0.09070 0.00140 0.01908 0.00000 0.01896 -0.07173 D82 -3.10483 -0.00146 -0.00950 0.00000 -0.00954 -3.11437 D83 3.00021 0.00186 0.03014 0.00000 0.02994 3.03016 D84 -0.01392 -0.00100 0.00157 0.00000 0.00144 -0.01248 D85 0.10174 -0.00174 -0.02152 0.00000 -0.02152 0.08022 D86 -3.06176 -0.00094 -0.01304 0.00000 -0.01312 -3.07488 D87 -2.98909 -0.00227 -0.03266 0.00000 -0.03259 -3.02168 D88 0.13060 -0.00147 -0.02418 0.00000 -0.02420 0.10640 D89 0.21290 -0.00413 -0.03828 0.00000 -0.03844 0.17446 D90 -2.98053 -0.00314 -0.02875 0.00000 -0.02883 -3.00936 D91 -3.06003 -0.00109 -0.00839 0.00000 -0.00851 -3.06853 D92 0.02973 -0.00010 0.00114 0.00000 0.00110 0.03083 D93 0.12646 -0.00252 -0.02196 0.00000 -0.02213 0.10433 D94 -3.13775 0.00050 0.00607 0.00000 0.00603 -3.13172 D95 -2.99248 -0.00336 -0.03077 0.00000 -0.03088 -3.02336 D96 0.02649 -0.00034 -0.00273 0.00000 -0.00272 0.02377 D97 -0.12050 0.00196 0.02430 0.00000 0.02427 -0.09623 D98 2.96069 0.00237 0.03381 0.00000 0.03384 2.99453 D99 3.14067 -0.00094 -0.00265 0.00000 -0.00270 3.13798 D100 -0.06132 -0.00053 0.00686 0.00000 0.00687 -0.05445 D101 -0.10741 0.00209 0.01493 0.00000 0.01515 -0.09226 D102 2.93674 0.00281 0.03669 0.00000 0.03681 2.97355 D103 3.09428 0.00146 0.00507 0.00000 0.00517 3.09945 D104 -0.14476 0.00218 0.02682 0.00000 0.02682 -0.11793 D105 -3.00363 -0.00175 -0.02473 0.00000 -0.02484 -3.02847 D106 0.08947 -0.00093 -0.01519 0.00000 -0.01529 0.07418 D107 0.07748 -0.00129 -0.01518 0.00000 -0.01522 0.06226 D108 -3.11261 -0.00047 -0.00564 0.00000 -0.00566 -3.11827 D109 -3.13286 -0.00080 0.00322 0.00000 0.00326 -3.12960 D110 0.04745 -0.00113 -0.00236 0.00000 -0.00230 0.04516 D111 0.11076 -0.00190 -0.02009 0.00000 -0.02011 0.09066 D112 -2.99211 -0.00223 -0.02567 0.00000 -0.02566 -3.01777 D113 -0.00591 0.00058 0.00101 0.00000 0.00108 -0.00482 D114 3.14010 0.00061 0.00239 0.00000 0.00243 -3.14065 D115 3.09678 0.00089 0.00666 0.00000 0.00671 3.10350 D116 -0.04040 0.00092 0.00805 0.00000 0.00807 -0.03233 D117 -0.06795 0.00111 0.01265 0.00000 0.01267 -0.05528 D118 3.12608 -0.00019 0.00153 0.00000 0.00150 3.12758 D119 3.06918 0.00108 0.01124 0.00000 0.01130 3.08048 D120 -0.01998 -0.00021 0.00012 0.00000 0.00012 -0.01985 D121 0.03107 -0.00073 -0.00541 0.00000 -0.00546 0.02561 D122 -3.06046 -0.00163 -0.01540 0.00000 -0.01549 -3.07595 D123 3.12037 0.00052 0.00570 0.00000 0.00570 3.12608 D124 0.02884 -0.00038 -0.00429 0.00000 -0.00432 0.02452 Item Value Threshold Converged? Maximum Force 0.027586 0.000450 NO RMS Force 0.005844 0.000300 NO Maximum Displacement 1.133122 0.001800 NO RMS Displacement 0.235358 0.001200 NO Predicted change in Energy=-1.265512D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.143434 0.090825 0.126433 2 6 0 -0.104024 0.156819 1.549193 3 6 0 1.102081 0.220494 2.233818 4 6 0 2.315570 0.251377 1.500858 5 6 0 2.308200 0.152567 0.114286 6 6 0 1.092314 0.011810 -0.617071 7 6 0 1.048856 -0.109598 -2.076316 8 6 0 -0.198126 0.189993 -2.722540 9 6 0 -1.407737 0.273117 -1.947885 10 6 0 -1.392620 0.164342 -0.582708 11 1 0 -2.311454 0.219725 -0.013690 12 1 0 -2.336371 0.438180 -2.478515 13 6 0 -0.230298 0.454229 -4.130985 14 6 0 0.935905 0.505839 -4.853602 15 6 0 2.177906 0.091498 -4.271439 16 6 0 2.207507 -0.408650 -2.917858 17 6 0 3.393304 -1.166376 -2.518066 18 6 0 4.610121 -0.956279 -3.251238 19 6 0 4.584332 -0.241180 -4.493228 20 6 0 3.390579 0.172695 -5.030379 21 1 0 3.345751 0.604129 -6.021621 22 1 0 5.511175 -0.119202 -5.037881 23 6 0 5.847332 -1.505737 -2.763830 24 6 0 5.886287 -2.310598 -1.656379 25 6 0 4.666476 -2.733400 -1.022305 26 6 0 3.404290 -2.207684 -1.487734 27 6 0 2.215559 -2.807266 -0.977347 28 6 0 2.260128 -3.783656 0.011125 29 6 0 3.501230 -4.219329 0.540835 30 6 0 4.680890 -3.708830 0.016195 31 1 0 5.641954 -4.069236 0.360712 32 1 0 3.532529 -4.969948 1.319114 33 1 0 1.333672 -4.211942 0.368291 34 1 0 1.263010 -2.516388 -1.390921 35 1 0 6.825450 -2.709456 -1.295834 36 1 0 6.752427 -1.273075 -3.309584 37 1 0 0.936433 0.822914 -5.888092 38 1 0 -1.179046 0.702370 -4.588004 39 1 0 3.239905 0.213888 -0.425315 40 1 0 3.261073 0.357835 2.014676 41 1 0 1.111415 0.284558 3.313603 42 1 0 -1.045904 0.193091 2.081898 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424834 0.000000 3 C 2.451365 1.388327 0.000000 4 C 2.821617 2.421923 1.418005 0.000000 5 C 2.452442 2.806742 2.439621 1.390108 0.000000 6 C 1.444339 2.478901 2.858533 2.457513 1.425859 7 C 2.512734 3.813716 4.323083 3.811961 2.540358 8 C 2.851224 4.272898 5.124154 4.915235 3.785585 9 C 2.436080 3.733999 4.877355 5.075167 4.251502 10 C 1.438315 2.491092 3.762911 4.254350 3.765900 11 H 2.176364 2.705422 4.086993 4.868697 4.621915 12 H 3.422775 4.613564 5.837501 6.124611 5.326935 13 C 4.273783 5.689360 6.506964 6.183871 4.955532 14 C 5.112530 6.496079 7.095107 6.507487 5.166034 15 C 4.972917 6.252298 6.594877 5.776152 4.388085 16 C 3.878674 5.061371 5.306369 4.469046 3.085288 17 C 4.591563 5.524920 5.454678 4.395826 3.137888 18 C 5.924642 6.819552 6.616418 5.413485 4.225534 19 C 6.618404 7.658325 7.588963 6.427983 5.154125 20 C 6.252093 7.450052 7.616302 6.619584 5.257331 21 H 7.087770 8.331762 8.563499 7.600882 6.239373 22 H 7.660866 8.660034 8.510764 7.287272 6.072704 23 C 6.840461 7.535575 7.104489 5.809334 4.853759 24 C 6.730735 7.228254 6.665485 5.411274 4.690964 25 C 5.694830 6.141957 5.659747 4.560922 3.896423 26 C 4.524934 5.207885 5.004614 4.020445 3.055923 27 C 3.896423 4.533174 4.551785 3.937868 3.156083 28 C 4.560922 4.845844 4.723839 4.301613 3.937868 29 C 5.659747 5.758934 5.322982 4.723839 4.551785 30 C 6.141957 6.339458 5.758934 4.845844 4.533174 31 H 7.129636 7.231064 6.520794 5.570679 5.385004 32 H 6.367623 6.289769 5.803831 5.364351 5.402847 33 H 4.555671 4.748428 4.814594 4.708296 4.479193 34 H 3.328365 4.202272 4.544794 4.138937 3.237498 35 H 7.643936 8.020431 7.334849 6.076762 5.530385 36 H 7.824279 8.524273 8.055213 6.719376 5.788479 37 H 6.154395 7.539193 8.145904 7.538253 6.193517 38 H 4.865430 6.254478 7.209230 7.034912 5.880026 39 H 3.430241 3.883787 3.411938 2.136807 1.078426 40 H 3.902234 3.403081 2.174428 1.081351 2.135787 41 H 3.430776 2.146334 1.081724 2.176495 3.418383 42 H 2.156096 1.082695 2.153525 3.411819 3.888850 6 7 8 9 10 6 C 0.000000 7 C 1.464932 0.000000 8 C 2.475881 1.436080 0.000000 9 C 2.844223 2.489542 1.438805 0.000000 10 C 2.489848 2.875189 2.450786 1.369587 0.000000 11 H 3.463082 3.956585 3.435827 2.135571 1.082177 12 H 3.924621 3.452766 2.166388 1.082209 2.135355 13 C 3.780560 2.485116 1.433378 2.486984 3.745036 14 C 4.268105 2.846899 2.434586 3.740322 4.876390 15 C 3.813039 2.476642 2.838013 4.276532 5.134267 16 C 2.591151 1.462907 2.486684 3.804687 4.329221 17 C 3.208810 2.609283 3.844466 5.044526 5.331181 18 C 4.500111 3.844466 4.971188 6.278915 6.664064 19 C 5.223293 4.284666 5.117925 6.530557 7.154059 20 C 4.978473 3.780191 4.266758 5.704007 6.531526 21 H 5.885405 4.620667 4.859477 6.269016 7.226849 22 H 6.251964 5.355674 6.168673 7.587710 8.221396 23 C 5.433389 5.044526 6.278915 7.514394 7.743601 24 C 5.427331 5.331181 6.664064 7.743601 7.762769 25 C 4.524934 4.591563 5.924642 6.840461 6.730735 26 C 3.321060 3.208810 4.500111 5.433389 5.427331 27 C 3.055923 3.137888 4.225534 4.853759 4.690964 28 C 4.020445 4.395826 5.413485 5.809334 5.411274 29 C 5.004614 5.454678 6.616418 7.104489 6.665485 30 C 5.207885 5.524920 6.819552 7.535575 7.228254 31 H 6.189525 6.535625 7.858372 8.595568 8.264288 32 H 5.875490 6.428109 7.541734 7.910072 7.364438 33 H 4.343878 4.783979 5.592555 5.744192 5.242988 34 H 2.649485 2.511627 3.351511 3.901850 3.859001 35 H 6.382386 6.382589 7.731294 8.781018 8.735212 36 H 6.398236 5.950239 7.127088 8.416247 8.708835 37 H 5.335340 3.925793 3.421773 4.617645 5.831406 38 H 4.626474 3.454189 2.169030 2.684547 4.046911 39 H 2.165584 2.762453 4.134958 4.891043 4.635462 40 H 3.427731 4.674250 5.868173 6.124284 5.332982 41 H 3.940171 5.404674 6.177286 5.833481 4.633128 42 H 3.448083 4.665875 4.878664 4.046785 2.687222 11 12 13 14 15 11 H 0.000000 12 H 2.474613 0.000000 13 C 4.619342 2.677024 0.000000 14 C 5.835405 4.043934 1.372905 0.000000 15 C 6.188637 4.869647 2.439416 1.432885 0.000000 16 C 5.408332 4.642949 2.856420 2.490054 1.443332 17 C 6.382589 5.950239 4.284666 3.780191 2.476642 18 C 7.731294 7.127088 5.117925 4.266758 2.838013 19 C 8.235931 7.239940 4.878061 3.741514 2.439416 20 C 7.594904 6.275385 3.741514 2.483478 1.432885 21 H 8.261173 6.698333 4.047852 2.679793 2.165593 22 H 9.303274 8.273150 5.840873 4.621443 3.426735 23 C 8.781018 8.416247 6.530557 5.704007 4.276532 24 C 8.735212 8.708835 7.154059 6.531526 5.134267 25 C 7.643936 7.824279 6.618404 6.252093 4.972917 26 C 6.382386 6.398236 5.223293 4.978473 3.813039 27 C 5.530385 5.788479 5.154125 5.257331 4.388085 28 C 6.076762 6.719376 6.427983 6.619584 5.776152 29 C 7.334849 8.055213 7.588963 7.616302 6.594877 30 C 8.020431 8.524273 7.658325 7.450052 6.252298 31 H 9.043897 9.593315 8.667205 8.382558 7.125178 32 H 7.928507 8.838203 8.560617 8.650383 7.662084 33 H 5.750872 6.572454 6.668032 7.048677 6.384311 34 H 4.707428 4.782037 4.308421 4.607712 3.991928 35 H 9.680238 9.759370 8.235931 7.594904 6.188637 36 H 9.759370 9.285759 7.239940 6.275385 4.869647 37 H 6.739526 4.741780 2.141171 1.081992 2.165593 38 H 4.737051 2.420566 1.081926 2.140604 3.426735 39 H 5.566602 5.946495 5.082526 5.000338 3.991928 40 H 5.931813 7.178204 7.068813 7.252693 6.384311 41 H 4.774003 6.742363 7.566430 8.172086 7.662084 42 H 2.448226 4.745813 6.271628 7.219870 7.125178 16 17 18 19 20 16 C 0.000000 17 C 1.462907 0.000000 18 C 2.486684 1.436080 0.000000 19 C 2.856420 2.485116 1.433378 0.000000 20 C 2.490054 2.846899 2.434586 1.372905 0.000000 21 H 3.457553 3.925793 3.421773 2.141171 1.081992 22 H 3.936051 3.454189 2.169030 1.081926 2.140604 23 C 3.804687 2.489542 1.438805 2.486984 3.740322 24 C 4.329221 2.875189 2.450786 3.745036 4.876390 25 C 3.878674 2.512734 2.851224 4.273783 5.112530 26 C 2.591151 1.464932 2.475881 3.780560 4.268105 27 C 3.085288 2.540358 3.785585 4.955532 5.166034 28 C 4.469046 3.811961 4.915235 6.183871 6.507487 29 C 5.306369 4.323083 5.124154 6.506964 7.095107 30 C 5.061371 3.813716 4.272898 5.689360 6.496079 31 H 5.995360 4.665875 4.878664 6.271628 7.219870 32 H 6.364987 5.404674 6.177286 7.566430 8.172086 33 H 5.101705 4.674250 5.868173 7.068813 7.252693 34 H 2.768785 2.762453 4.134958 5.082526 5.000338 35 H 5.408332 3.956585 3.435827 4.619342 5.835405 36 H 4.642949 3.452766 2.166388 2.677024 4.043934 37 H 3.457553 4.620667 4.859477 4.047852 2.679793 38 H 3.936051 5.355674 6.168673 5.840873 4.621443 39 H 2.768785 2.511627 3.351511 4.308421 4.607712 40 H 5.101705 4.783979 5.592555 6.668032 7.048677 41 H 6.364987 6.428109 7.541734 8.560617 8.650383 42 H 5.995360 6.535625 7.858372 8.667205 8.382558 21 22 23 24 25 21 H 0.000000 22 H 2.485963 0.000000 23 C 4.617645 2.684547 0.000000 24 C 5.831406 4.046911 1.369587 0.000000 25 C 6.154395 4.865430 2.436080 1.438315 0.000000 26 C 5.335340 4.626474 2.844223 2.489848 1.444339 27 C 6.193517 5.880026 4.251502 3.765900 2.452442 28 C 7.538253 7.034912 5.075167 4.254350 2.821617 29 C 8.145904 7.209230 4.877355 3.762911 2.451365 30 C 7.539193 6.254478 3.733999 2.491092 1.424834 31 H 8.236933 6.690642 4.046785 2.687222 2.156096 32 H 9.219090 8.237486 5.833481 4.633128 3.430776 33 H 8.250696 7.964217 6.124284 5.332982 3.902234 34 H 5.959767 6.090462 4.891043 4.635462 3.430241 35 H 6.739526 4.737051 2.135571 1.082177 2.176364 36 H 4.741780 2.420566 1.082209 2.135355 3.422775 37 H 2.422914 4.747495 6.269016 7.226849 7.087770 38 H 4.747495 6.755474 7.587710 8.221396 7.660866 39 H 5.610895 5.152221 3.901850 3.859001 3.328365 40 H 8.040517 7.418159 5.744192 5.242988 4.555671 41 H 9.604207 9.448185 7.910072 7.364438 6.367623 42 H 9.226192 9.684218 8.595568 8.264288 7.129636 26 27 28 29 30 26 C 0.000000 27 C 1.425859 0.000000 28 C 2.457513 1.390108 0.000000 29 C 2.858533 2.439621 1.418005 0.000000 30 C 2.478901 2.806742 2.421923 1.388327 0.000000 31 H 3.448083 3.888850 3.411819 2.153525 1.082695 32 H 3.940171 3.418383 2.176495 1.081724 2.146334 33 H 3.427731 2.135787 1.081351 2.174428 3.403081 34 H 2.165584 1.078426 2.136807 3.411938 3.883787 35 H 3.463082 4.621915 4.868697 4.086993 2.705422 36 H 3.924621 5.326935 6.124611 5.837501 4.613564 37 H 5.885405 6.239373 7.600882 8.563499 8.331762 38 H 6.251964 6.072704 7.287272 8.510764 8.660034 39 H 2.649485 3.237498 4.138937 4.544794 4.202272 40 H 4.343878 4.479193 4.708296 4.814594 4.748428 41 H 5.875490 5.402847 5.364351 5.803831 6.289769 42 H 6.189525 5.385004 5.570679 6.520794 7.231064 31 32 33 34 35 31 H 0.000000 32 H 2.485858 0.000000 33 H 4.310652 2.512690 0.000000 34 H 4.965351 4.302902 2.444325 0.000000 35 H 2.448226 4.774003 5.931813 5.566602 0.000000 36 H 4.745813 6.742363 7.178204 5.946495 2.474613 37 H 9.226192 9.604207 8.040517 5.610895 8.261173 38 H 9.684218 9.448185 7.418159 5.152221 9.303274 39 H 4.973211 5.477301 4.883801 3.506412 4.707428 40 H 5.291800 5.379848 5.225736 4.883801 5.750872 41 H 6.942684 6.119609 5.379848 5.477301 7.928507 42 H 8.115255 6.942684 5.291800 4.973211 9.043897 36 37 38 39 40 36 H 0.000000 37 H 6.698333 0.000000 38 H 8.273150 2.485963 0.000000 39 H 4.782037 5.959767 6.090462 0.000000 40 H 6.572454 8.250696 7.964217 2.444325 0.000000 41 H 8.838203 9.219090 8.237486 4.302902 2.512690 42 H 9.593315 8.236933 6.690642 4.965351 4.310652 41 42 41 H 0.000000 42 H 2.485858 0.000000 Stoichiometry C26H16 Framework group C2[C2(CC),X(C24H16)] Deg. of freedom 60 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 2.847415 -1.186050 2 6 0 -0.475569 3.133850 -2.498278 3 6 0 -1.364933 2.284840 -3.143001 4 6 0 -1.831660 1.127381 -2.469805 5 6 0 -1.357327 0.804909 -1.203543 6 6 0 -0.388153 1.614527 -0.541503 7 6 0 0.144011 1.296669 0.785822 8 6 0 0.755153 2.368105 1.521252 9 6 0 1.117251 3.587238 0.848378 10 6 0 0.810101 3.795903 -0.469911 11 1 0 1.096819 4.714206 -0.965510 12 1 0 1.632539 4.346395 1.422256 13 6 0 0.959868 2.242214 2.934339 14 6 0 0.499012 1.137059 3.605988 15 6 0 0.000000 0.000000 2.890975 16 6 0 0.000000 0.000000 1.447643 17 6 0 -0.144011 -1.296669 0.785822 18 6 0 -0.755153 -2.368105 1.521252 19 6 0 -0.959868 -2.242214 2.934339 20 6 0 -0.499012 -1.137059 3.605988 21 1 0 -0.538516 -1.085186 4.686013 22 1 0 -1.398972 -3.074408 3.468384 23 6 0 -1.117251 -3.587238 0.848378 24 6 0 -0.810101 -3.795903 -0.469911 25 6 0 0.000000 -2.847415 -1.186050 26 6 0 0.388153 -1.614527 -0.541503 27 6 0 1.357327 -0.804909 -1.203543 28 6 0 1.831660 -1.127381 -2.469805 29 6 0 1.364933 -2.284840 -3.143001 30 6 0 0.475569 -3.133850 -2.498278 31 1 0 0.151047 -4.054815 -2.965971 32 1 0 1.725982 -2.526537 -4.133634 33 1 0 2.567416 -0.485240 -2.934173 34 1 0 1.752163 0.060454 -0.695355 35 1 0 -1.096819 -4.714206 -0.965510 36 1 0 -1.632539 -4.346395 1.422256 37 1 0 0.538516 1.085186 4.686013 38 1 0 1.398972 3.074408 3.468384 39 1 0 -1.752163 -0.060454 -0.695355 40 1 0 -2.567416 0.485240 -2.934173 41 1 0 -1.725982 2.526537 -4.133634 42 1 0 -0.151047 4.054815 -2.965971 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2826454 0.2405887 0.1534120 Standard basis: 6-31G(d) (6D, 7F) There are 214 symmetry adapted cartesian basis functions of A symmetry. There are 208 symmetry adapted cartesian basis functions of B symmetry. There are 214 symmetry adapted basis functions of A symmetry. There are 208 symmetry adapted basis functions of B symmetry. 422 basis functions, 792 primitive gaussians, 422 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2112.1381357115 Hartrees. NAtoms= 42 NActive= 42 NUniq= 22 SFac= 3.64D+00 NAtFMM= 60 NAOKFM=F Big=F 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= 422 RedAO= T EigKep= 1.49D-04 NBF= 214 208 NBsUse= 422 1.00D-06 EigRej= -1.00D+00 NBFU= 214 208 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/385220/Gau-12935.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999910 0.000000 0.000000 0.013434 Ang= 1.54 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999840 0.000000 0.000000 -0.017890 Ang= -2.05 deg. Initial guess orbital symmetries: Occupied (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) Virtual (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) 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. An orbital has undefined symmetry, so N**3 symmetry is turned off. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1000.43996274 A.U. after 12 cycles NFock= 12 Conv=0.50D-08 -V/T= 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.005030231 -0.001172534 -0.002266103 2 6 0.008674981 0.000753692 -0.005929905 3 6 -0.001256827 -0.000077095 -0.012154572 4 6 -0.009229000 -0.000951897 -0.006607491 5 6 -0.010218796 0.000279758 0.006343003 6 6 -0.002827438 0.001390719 0.002489034 7 6 -0.003665454 0.000865448 -0.002527266 8 6 0.005956427 -0.001520739 0.002142881 9 6 0.008178526 -0.000432964 0.004952816 10 6 0.009042565 0.001285634 -0.005495609 11 1 -0.002953257 -0.000390443 0.001757389 12 1 -0.003280030 0.000005199 -0.001360464 13 6 0.009212822 -0.000893408 0.005141479 14 6 0.000270882 -0.003327134 0.009741856 15 6 0.000113072 -0.001910507 0.005170516 16 6 -0.000104695 0.001768970 -0.004787467 17 6 0.003552853 0.001037096 -0.002621697 18 6 -0.005847372 -0.000321908 0.002843982 19 6 -0.008994597 -0.002793810 0.004837451 20 6 0.000151375 -0.003807487 0.009566978 21 1 0.000289736 0.001354067 -0.003224003 22 1 0.002899898 0.000876954 -0.001789088 23 6 -0.007974973 -0.003006352 0.004355203 24 6 -0.009264631 0.002466474 -0.004658935 25 6 -0.005096504 0.002292301 -0.000764388 26 6 0.002901037 -0.002634291 0.000876517 27 6 0.010450219 -0.004189972 0.004239434 28 6 0.008980597 0.005149018 -0.004751419 29 6 0.000789317 0.007976327 -0.009223576 30 6 -0.008906501 0.003158162 -0.004656970 31 1 0.002537200 -0.001499363 0.001778410 32 1 -0.000397547 -0.002072571 0.002432360 33 1 -0.002481623 -0.002158017 0.001540987 34 1 -0.002527516 0.000907164 0.000022336 35 1 0.003023924 -0.000803566 0.001474027 36 1 0.003224864 0.000926906 -0.001162146 37 1 -0.000432756 0.001062450 -0.003315956 38 1 -0.002978744 0.000455256 -0.001816348 39 1 0.002513355 -0.000667894 -0.000669885 40 1 0.002569485 0.000673459 0.002476758 41 1 0.000520237 -0.000000438 0.003177943 42 1 -0.002445345 -0.000052663 0.002421928 ------------------------------------------------------------------- Cartesian Forces: Max 0.012154572 RMS 0.004344619 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010596113 RMS 0.003152364 Search for a local minimum. Step number 5 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 3 5 ITU= 0 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02654 0.02674 0.02684 0.02700 0.02751 Eigenvalues --- 0.02759 0.02772 0.02784 0.02789 0.02800 Eigenvalues --- 0.02807 0.02808 0.02820 0.02826 0.02833 Eigenvalues --- 0.02838 0.02843 0.02846 0.02847 0.02853 Eigenvalues --- 0.02875 0.02878 0.02885 0.02885 0.02886 Eigenvalues --- 0.02889 0.02891 0.02891 0.02894 0.02895 Eigenvalues --- 0.02903 0.02905 0.02905 0.02906 0.02913 Eigenvalues --- 0.02914 0.02916 0.02942 0.09136 0.15488 Eigenvalues --- 0.15925 0.15931 0.15935 0.15952 0.15984 Eigenvalues --- 0.15985 0.15988 0.15990 0.15991 0.15993 Eigenvalues --- 0.15995 0.15997 0.15999 0.16000 0.16021 Eigenvalues --- 0.21988 0.21994 0.22304 0.22427 0.22448 Eigenvalues --- 0.22592 0.22655 0.22753 0.23681 0.23924 Eigenvalues --- 0.24018 0.24248 0.24287 0.24437 0.24584 Eigenvalues --- 0.24633 0.24639 0.31404 0.33103 0.33162 Eigenvalues --- 0.33162 0.33162 0.33165 0.33168 0.33173 Eigenvalues --- 0.33175 0.33188 0.33193 0.33212 0.33216 Eigenvalues --- 0.33241 0.33247 0.33616 0.34838 0.44313 Eigenvalues --- 0.45564 0.45828 0.47007 0.47011 0.49747 Eigenvalues --- 0.49908 0.50157 0.50448 0.51180 0.52077 Eigenvalues --- 0.53866 0.53946 0.54755 0.55089 0.55313 Eigenvalues --- 0.55476 0.55509 0.55979 0.55980 0.56153 Eigenvalues --- 0.56340 0.56342 0.56345 0.57200 0.57277 Eigenvalues --- 0.57352 0.57367 0.57385 0.57410 0.74286 RFO step: Lambda=-6.49323136D-03 EMin= 2.65367104D-02 Quartic linear search produced a step of -0.01328. Iteration 1 RMS(Cart)= 0.04352758 RMS(Int)= 0.00031570 Iteration 2 RMS(Cart)= 0.00060885 RMS(Int)= 0.00001541 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00001541 ClnCor: largest displacement from symmetrization is 1.71D-11 for atom 39. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69255 -0.00799 -0.00007 -0.01933 -0.01939 2.67316 R2 2.72941 -0.01051 -0.00009 -0.02407 -0.02416 2.70524 R3 2.71802 -0.00796 -0.00007 -0.02199 -0.02206 2.69596 R4 2.62356 -0.00940 0.00001 -0.02015 -0.02014 2.60342 R5 2.04600 0.00332 0.00001 0.01254 0.01255 2.05855 R6 2.67964 -0.00879 -0.00005 -0.02195 -0.02200 2.65764 R7 2.04416 0.00318 0.00001 0.01231 0.01233 2.05649 R8 2.62692 -0.00863 -0.00001 -0.01825 -0.01827 2.60865 R9 2.04346 0.00349 0.00001 0.01327 0.01328 2.05674 R10 2.69448 -0.00740 -0.00009 -0.01736 -0.01746 2.67702 R11 2.03793 0.00247 0.00008 0.00890 0.00897 2.04690 R12 2.76832 -0.00549 -0.00023 -0.01333 -0.01356 2.75476 R13 2.71380 -0.01060 -0.00009 -0.02222 -0.02231 2.69149 R14 2.76449 -0.00592 -0.00028 -0.01199 -0.01227 2.75223 R15 2.71895 -0.00686 -0.00009 -0.01912 -0.01921 2.69974 R16 2.70869 -0.00811 -0.00005 -0.02182 -0.02187 2.68682 R17 2.58814 -0.00896 0.00007 -0.01829 -0.01822 2.56992 R18 2.04508 0.00348 0.00001 0.01308 0.01309 2.05817 R19 2.04502 0.00341 0.00001 0.01288 0.01289 2.05791 R20 2.59441 -0.00916 0.00007 -0.01956 -0.01949 2.57492 R21 2.04454 0.00348 0.00001 0.01313 0.01314 2.05768 R22 2.70776 -0.00783 -0.00006 -0.02099 -0.02105 2.68671 R23 2.04467 0.00348 0.00001 0.01312 0.01313 2.05779 R24 2.72750 -0.01022 -0.00011 -0.02206 -0.02217 2.70533 R25 2.70776 -0.00783 -0.00006 -0.02099 -0.02105 2.68671 R26 2.76449 -0.00592 -0.00028 -0.01199 -0.01227 2.75223 R27 2.71380 -0.01060 -0.00009 -0.02222 -0.02231 2.69149 R28 2.76832 -0.00549 -0.00023 -0.01333 -0.01356 2.75476 R29 2.70869 -0.00811 -0.00005 -0.02182 -0.02187 2.68682 R30 2.71895 -0.00686 -0.00009 -0.01912 -0.01921 2.69974 R31 2.59441 -0.00916 0.00007 -0.01956 -0.01949 2.57492 R32 2.04454 0.00348 0.00001 0.01313 0.01314 2.05768 R33 2.04467 0.00348 0.00001 0.01312 0.01313 2.05779 R34 2.58814 -0.00896 0.00007 -0.01829 -0.01822 2.56992 R35 2.04508 0.00348 0.00001 0.01308 0.01309 2.05817 R36 2.71802 -0.00796 -0.00007 -0.02199 -0.02206 2.69596 R37 2.04502 0.00341 0.00001 0.01288 0.01289 2.05791 R38 2.72941 -0.01051 -0.00009 -0.02407 -0.02416 2.70524 R39 2.69255 -0.00799 -0.00007 -0.01933 -0.01939 2.67316 R40 2.69448 -0.00740 -0.00009 -0.01736 -0.01746 2.67702 R41 2.62692 -0.00863 -0.00001 -0.01825 -0.01827 2.60865 R42 2.03793 0.00247 0.00008 0.00890 0.00897 2.04690 R43 2.67964 -0.00879 -0.00005 -0.02195 -0.02200 2.65764 R44 2.04346 0.00349 0.00001 0.01327 0.01328 2.05674 R45 2.62356 -0.00940 0.00001 -0.02015 -0.02014 2.60342 R46 2.04416 0.00318 0.00001 0.01231 0.01233 2.05649 R47 2.04600 0.00332 0.00001 0.01254 0.01255 2.05855 A1 2.08620 0.00120 -0.00005 0.00877 0.00872 2.09492 A2 2.11061 -0.00228 0.00009 -0.01391 -0.01381 2.09680 A3 2.08526 0.00107 -0.00004 0.00497 0.00492 2.09018 A4 2.11597 -0.00045 0.00000 -0.00155 -0.00156 2.11441 A5 2.05872 0.00114 0.00004 0.01099 0.01102 2.06974 A6 2.10783 -0.00070 -0.00003 -0.00935 -0.00938 2.09846 A7 2.08237 0.00013 0.00003 -0.00146 -0.00144 2.08093 A8 2.09724 0.00043 -0.00002 0.00388 0.00386 2.10110 A9 2.10284 -0.00056 -0.00001 -0.00225 -0.00226 2.10058 A10 2.10539 -0.00015 -0.00002 -0.00131 -0.00134 2.10406 A11 2.09995 -0.00090 0.00001 -0.00630 -0.00628 2.09366 A12 2.07783 0.00105 0.00001 0.00760 0.00762 2.08545 A13 2.12135 0.00046 -0.00005 0.00722 0.00716 2.12851 A14 2.08342 -0.00084 0.00001 -0.01390 -0.01388 2.06954 A15 2.07795 0.00039 0.00004 0.00677 0.00681 2.08476 A16 2.04896 -0.00117 0.00012 -0.01067 -0.01056 2.03840 A17 2.08510 -0.00020 0.00000 0.00326 0.00326 2.08836 A18 2.14648 0.00135 -0.00011 0.00741 0.00731 2.15379 A19 2.04510 -0.00127 0.00021 -0.01022 -0.01002 2.03508 A20 2.17301 0.00199 -0.00030 0.01253 0.01225 2.18525 A21 2.06181 -0.00075 0.00010 -0.00239 -0.00229 2.05952 A22 2.09414 0.00141 -0.00009 0.01005 0.00997 2.10411 A23 2.09452 0.00131 -0.00006 0.00748 0.00742 2.10194 A24 2.09384 -0.00273 0.00016 -0.01759 -0.01743 2.07641 A25 2.12093 -0.00064 0.00000 -0.00259 -0.00259 2.11834 A26 2.05581 0.00078 0.00004 0.00915 0.00919 2.06500 A27 2.10636 -0.00015 -0.00004 -0.00651 -0.00655 2.09981 A28 2.10029 -0.00046 0.00005 -0.00382 -0.00378 2.09651 A29 2.07235 0.00026 0.00003 0.00640 0.00641 2.07876 A30 2.10677 0.00020 -0.00006 -0.00201 -0.00208 2.10469 A31 2.10024 -0.00049 0.00005 -0.00345 -0.00339 2.09684 A32 2.06807 0.00053 0.00003 0.00814 0.00816 2.07623 A33 2.11055 -0.00005 -0.00006 -0.00435 -0.00441 2.10614 A34 2.10780 -0.00056 0.00002 -0.00265 -0.00263 2.10517 A35 2.11141 -0.00016 -0.00005 -0.00595 -0.00600 2.10541 A36 2.06322 0.00071 0.00004 0.00859 0.00862 2.07185 A37 2.09324 0.00119 -0.00008 0.00871 0.00864 2.10188 A38 2.09670 -0.00238 0.00016 -0.01743 -0.01728 2.07942 A39 2.09324 0.00119 -0.00008 0.00871 0.00864 2.10188 A40 2.04025 -0.00090 0.00022 -0.00609 -0.00588 2.03438 A41 2.20268 0.00180 -0.00043 0.01217 0.01175 2.21443 A42 2.04025 -0.00090 0.00022 -0.00609 -0.00588 2.03438 A43 2.06181 -0.00075 0.00010 -0.00239 -0.00229 2.05952 A44 2.17301 0.00199 -0.00030 0.01253 0.01225 2.18525 A45 2.04510 -0.00127 0.00021 -0.01022 -0.01002 2.03508 A46 2.09452 0.00131 -0.00006 0.00748 0.00742 2.10194 A47 2.09414 0.00141 -0.00009 0.01005 0.00997 2.10411 A48 2.09384 -0.00273 0.00016 -0.01759 -0.01743 2.07641 A49 2.10024 -0.00049 0.00005 -0.00345 -0.00339 2.09684 A50 2.06807 0.00053 0.00003 0.00814 0.00816 2.07623 A51 2.11055 -0.00005 -0.00006 -0.00435 -0.00441 2.10614 A52 2.10780 -0.00056 0.00002 -0.00265 -0.00263 2.10517 A53 2.06322 0.00071 0.00004 0.00859 0.00862 2.07185 A54 2.11141 -0.00016 -0.00005 -0.00595 -0.00600 2.10541 A55 2.12093 -0.00064 0.00000 -0.00259 -0.00259 2.11834 A56 2.05581 0.00078 0.00004 0.00915 0.00919 2.06500 A57 2.10636 -0.00015 -0.00004 -0.00651 -0.00655 2.09981 A58 2.10029 -0.00046 0.00005 -0.00382 -0.00378 2.09651 A59 2.10677 0.00020 -0.00006 -0.00201 -0.00208 2.10469 A60 2.07235 0.00026 0.00003 0.00640 0.00641 2.07876 A61 2.08526 0.00107 -0.00004 0.00497 0.00492 2.09018 A62 2.11061 -0.00228 0.00009 -0.01391 -0.01381 2.09680 A63 2.08620 0.00120 -0.00005 0.00877 0.00872 2.09492 A64 2.08510 -0.00020 0.00000 0.00326 0.00326 2.08836 A65 2.14648 0.00135 -0.00011 0.00741 0.00731 2.15379 A66 2.04896 -0.00117 0.00012 -0.01067 -0.01056 2.03840 A67 2.12135 0.00046 -0.00005 0.00722 0.00716 2.12851 A68 2.07795 0.00039 0.00004 0.00677 0.00681 2.08476 A69 2.08342 -0.00084 0.00001 -0.01390 -0.01388 2.06954 A70 2.10539 -0.00015 -0.00002 -0.00131 -0.00134 2.10406 A71 2.07783 0.00105 0.00001 0.00760 0.00762 2.08545 A72 2.09995 -0.00090 0.00001 -0.00630 -0.00628 2.09366 A73 2.08237 0.00013 0.00003 -0.00146 -0.00144 2.08093 A74 2.10284 -0.00056 -0.00001 -0.00225 -0.00226 2.10058 A75 2.09724 0.00043 -0.00002 0.00388 0.00386 2.10110 A76 2.11597 -0.00045 0.00000 -0.00155 -0.00156 2.11441 A77 2.05872 0.00114 0.00004 0.01099 0.01102 2.06974 A78 2.10783 -0.00070 -0.00003 -0.00935 -0.00938 2.09846 D1 0.06226 0.00003 -0.00014 -0.00318 -0.00336 0.05890 D2 -3.11827 0.00002 -0.00005 -0.00080 -0.00085 -3.11912 D3 -3.02847 0.00031 -0.00022 0.00063 0.00034 -3.02813 D4 0.07418 0.00030 -0.00014 0.00301 0.00285 0.07704 D5 -0.11793 0.00021 0.00024 0.00987 0.01011 -0.10782 D6 3.09945 0.00036 0.00004 0.00956 0.00963 3.10908 D7 2.97355 -0.00017 0.00033 0.00556 0.00587 2.97942 D8 -0.09226 -0.00001 0.00013 0.00524 0.00539 -0.08687 D9 2.99453 -0.00042 0.00031 -0.00370 -0.00333 2.99120 D10 -0.05445 -0.00050 0.00006 -0.01039 -0.01031 -0.06475 D11 -0.09623 -0.00014 0.00022 0.00000 0.00026 -0.09597 D12 3.13798 -0.00023 -0.00002 -0.00669 -0.00672 3.13125 D13 0.02561 -0.00004 -0.00005 -0.00268 -0.00275 0.02286 D14 3.12608 0.00007 0.00005 0.00199 0.00205 3.12813 D15 -3.07595 -0.00008 -0.00014 -0.00559 -0.00576 -3.08171 D16 0.02452 0.00004 -0.00004 -0.00092 -0.00096 0.02356 D17 -0.05528 0.00001 0.00011 0.00295 0.00309 -0.05219 D18 3.08048 0.00001 0.00010 0.00202 0.00215 3.08262 D19 3.12758 -0.00013 0.00001 -0.00188 -0.00186 3.12572 D20 -0.01985 -0.00013 0.00000 -0.00281 -0.00280 -0.02266 D21 -0.00482 0.00015 0.00001 0.00338 0.00342 -0.00140 D22 3.10350 0.00026 0.00006 0.00688 0.00693 3.11043 D23 -3.14065 0.00016 0.00002 0.00435 0.00441 -3.13625 D24 -0.03233 0.00027 0.00007 0.00785 0.00791 -0.02442 D25 0.09066 -0.00031 -0.00018 -0.01008 -0.01026 0.08039 D26 -3.12960 -0.00055 0.00003 -0.00999 -0.00999 -3.13959 D27 -3.01777 -0.00039 -0.00023 -0.01319 -0.01342 -3.03118 D28 0.04516 -0.00063 -0.00002 -0.01310 -0.01314 0.03202 D29 0.26565 0.00009 -0.00047 -0.00890 -0.00935 0.25631 D30 -2.96471 -0.00042 -0.00019 -0.01021 -0.01040 -2.97511 D31 -2.79571 0.00038 -0.00069 -0.00840 -0.00904 -2.80476 D32 0.25711 -0.00013 -0.00040 -0.00971 -0.01009 0.24702 D33 -0.26113 -0.00028 0.00051 0.00490 0.00542 -0.25572 D34 2.84075 -0.00055 0.00062 0.00310 0.00372 2.84447 D35 2.96340 0.00004 0.00026 0.00530 0.00558 2.96898 D36 -0.21790 -0.00022 0.00037 0.00350 0.00388 -0.21402 D37 -2.65549 0.00081 -0.00098 -0.00496 -0.00591 -2.66140 D38 0.48610 0.00081 -0.00098 -0.00496 -0.00591 0.48019 D39 0.39655 0.00027 -0.00069 -0.00664 -0.00732 0.38923 D40 -2.74504 0.00027 -0.00069 -0.00664 -0.00732 -2.75236 D41 0.08022 0.00030 -0.00020 0.00199 0.00177 0.08198 D42 -3.07488 0.00042 -0.00012 0.00563 0.00551 -3.06937 D43 -3.02168 0.00047 -0.00030 0.00322 0.00288 -3.01880 D44 0.10640 0.00059 -0.00022 0.00686 0.00663 0.11303 D45 -0.07173 -0.00011 0.00018 -0.00027 -0.00008 -0.07181 D46 -3.11437 -0.00004 -0.00009 -0.00389 -0.00399 -3.11836 D47 3.03016 -0.00028 0.00028 -0.00143 -0.00114 3.02902 D48 -0.01248 -0.00021 0.00002 -0.00506 -0.00505 -0.01753 D49 0.10433 0.00011 -0.00020 -0.00349 -0.00370 0.10064 D50 -3.13172 0.00019 0.00006 0.00378 0.00384 -3.12788 D51 -3.02336 -0.00002 -0.00028 -0.00735 -0.00764 -3.03100 D52 0.02377 0.00007 -0.00003 -0.00008 -0.00010 0.02367 D53 0.17446 0.00030 -0.00035 -0.00168 -0.00204 0.17242 D54 -3.00936 0.00022 -0.00026 -0.00174 -0.00201 -3.01138 D55 -3.06853 0.00026 -0.00007 0.00275 0.00266 -3.06587 D56 0.03083 0.00017 0.00001 0.00269 0.00269 0.03352 D57 0.01875 0.00013 -0.00005 0.00079 0.00073 0.01949 D58 -3.12284 0.00013 -0.00005 0.00079 0.00073 -3.12211 D59 -3.08175 0.00023 -0.00013 0.00119 0.00104 -3.08071 D60 0.05984 0.00023 -0.00013 0.00119 0.00104 0.06088 D61 -0.30294 -0.00040 0.00056 0.00311 0.00369 -0.29925 D62 2.83865 -0.00040 0.00056 0.00311 0.00369 2.84234 D63 2.83865 -0.00040 0.00056 0.00311 0.00369 2.84234 D64 -0.30294 -0.00040 0.00056 0.00311 0.00369 -0.29925 D65 -3.12284 0.00013 -0.00005 0.00079 0.00073 -3.12211 D66 0.05984 0.00023 -0.00013 0.00119 0.00104 0.06088 D67 0.01875 0.00013 -0.00005 0.00079 0.00073 0.01949 D68 -3.08175 0.00023 -0.00013 0.00119 0.00104 -3.08071 D69 -2.74504 0.00027 -0.00069 -0.00664 -0.00732 -2.75236 D70 0.48610 0.00081 -0.00098 -0.00496 -0.00591 0.48019 D71 0.39655 0.00027 -0.00069 -0.00664 -0.00732 0.38923 D72 -2.65549 0.00081 -0.00098 -0.00496 -0.00591 -2.66140 D73 -0.21790 -0.00022 0.00037 0.00350 0.00388 -0.21402 D74 2.96340 0.00004 0.00026 0.00530 0.00558 2.96898 D75 2.84075 -0.00055 0.00062 0.00310 0.00372 2.84447 D76 -0.26113 -0.00028 0.00051 0.00490 0.00542 -0.25572 D77 -2.96471 -0.00042 -0.00019 -0.01021 -0.01040 -2.97511 D78 0.25711 -0.00013 -0.00040 -0.00971 -0.01009 0.24702 D79 0.26565 0.00009 -0.00047 -0.00890 -0.00935 0.25631 D80 -2.79571 0.00038 -0.00069 -0.00840 -0.00904 -2.80476 D81 -0.07173 -0.00011 0.00018 -0.00027 -0.00008 -0.07181 D82 -3.11437 -0.00004 -0.00009 -0.00389 -0.00399 -3.11836 D83 3.03016 -0.00028 0.00028 -0.00143 -0.00114 3.02902 D84 -0.01248 -0.00021 0.00002 -0.00506 -0.00505 -0.01753 D85 0.08022 0.00030 -0.00020 0.00199 0.00177 0.08198 D86 -3.07488 0.00042 -0.00012 0.00563 0.00551 -3.06937 D87 -3.02168 0.00047 -0.00030 0.00322 0.00288 -3.01880 D88 0.10640 0.00059 -0.00022 0.00686 0.00663 0.11303 D89 0.17446 0.00030 -0.00035 -0.00168 -0.00204 0.17242 D90 -3.00936 0.00022 -0.00026 -0.00174 -0.00201 -3.01138 D91 -3.06853 0.00026 -0.00007 0.00275 0.00266 -3.06587 D92 0.03083 0.00017 0.00001 0.00269 0.00269 0.03352 D93 0.10433 0.00011 -0.00020 -0.00349 -0.00370 0.10064 D94 -3.13172 0.00019 0.00006 0.00378 0.00384 -3.12788 D95 -3.02336 -0.00002 -0.00028 -0.00735 -0.00764 -3.03100 D96 0.02377 0.00007 -0.00003 -0.00008 -0.00010 0.02367 D97 -0.09623 -0.00014 0.00022 0.00000 0.00026 -0.09597 D98 2.99453 -0.00042 0.00031 -0.00370 -0.00333 2.99120 D99 3.13798 -0.00023 -0.00002 -0.00669 -0.00672 3.13125 D100 -0.05445 -0.00050 0.00006 -0.01039 -0.01031 -0.06475 D101 -0.09226 -0.00001 0.00013 0.00524 0.00539 -0.08687 D102 2.97355 -0.00017 0.00033 0.00556 0.00587 2.97942 D103 3.09945 0.00036 0.00004 0.00956 0.00963 3.10908 D104 -0.11793 0.00021 0.00024 0.00987 0.01011 -0.10782 D105 -3.02847 0.00031 -0.00022 0.00063 0.00034 -3.02813 D106 0.07418 0.00030 -0.00014 0.00301 0.00285 0.07704 D107 0.06226 0.00003 -0.00014 -0.00318 -0.00336 0.05890 D108 -3.11827 0.00002 -0.00005 -0.00080 -0.00085 -3.11912 D109 -3.12960 -0.00055 0.00003 -0.00999 -0.00999 -3.13959 D110 0.04516 -0.00063 -0.00002 -0.01310 -0.01314 0.03202 D111 0.09066 -0.00031 -0.00018 -0.01008 -0.01026 0.08039 D112 -3.01777 -0.00039 -0.00023 -0.01319 -0.01342 -3.03118 D113 -0.00482 0.00015 0.00001 0.00338 0.00342 -0.00140 D114 -3.14065 0.00016 0.00002 0.00435 0.00441 -3.13625 D115 3.10350 0.00026 0.00006 0.00688 0.00693 3.11043 D116 -0.03233 0.00027 0.00007 0.00785 0.00791 -0.02442 D117 -0.05528 0.00001 0.00011 0.00295 0.00309 -0.05219 D118 3.12758 -0.00013 0.00001 -0.00188 -0.00186 3.12572 D119 3.08048 0.00001 0.00010 0.00202 0.00215 3.08262 D120 -0.01985 -0.00013 0.00000 -0.00281 -0.00280 -0.02266 D121 0.02561 -0.00004 -0.00005 -0.00268 -0.00275 0.02286 D122 -3.07595 -0.00008 -0.00014 -0.00559 -0.00576 -3.08171 D123 3.12608 0.00007 0.00005 0.00199 0.00205 3.12813 D124 0.02452 0.00004 -0.00004 -0.00092 -0.00096 0.02356 Item Value Threshold Converged? Maximum Force 0.010596 0.000450 NO RMS Force 0.003152 0.000300 NO Maximum Displacement 0.162292 0.001800 NO RMS Displacement 0.043424 0.001200 NO Predicted change in Energy=-3.304555D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.159115 0.114765 0.108473 2 6 0 -0.150233 0.192911 1.520859 3 6 0 1.033249 0.241641 2.224402 4 6 0 2.250951 0.240968 1.520798 5 6 0 2.266334 0.130235 0.144893 6 6 0 1.074160 0.012167 -0.611146 7 6 0 1.053709 -0.108929 -2.063717 8 6 0 -0.175286 0.202953 -2.712451 9 6 0 -1.386776 0.306092 -1.962338 10 6 0 -1.390565 0.204935 -0.606166 11 1 0 -2.323170 0.272771 -0.047988 12 1 0 -2.316249 0.478376 -2.503280 13 6 0 -0.205791 0.465780 -4.109420 14 6 0 0.953791 0.503572 -4.823975 15 6 0 2.178603 0.079718 -4.239558 16 6 0 2.207964 -0.416365 -2.896979 17 6 0 3.388930 -1.175142 -2.508751 18 6 0 4.587504 -0.973009 -3.251125 19 6 0 4.560511 -0.264321 -4.483425 20 6 0 3.373880 0.154908 -5.005731 21 1 0 3.329439 0.589957 -6.002998 22 1 0 5.487228 -0.142633 -5.042036 23 6 0 5.825364 -1.521697 -2.795426 24 6 0 5.882754 -2.326225 -1.700487 25 6 0 4.681112 -2.739694 -1.052100 26 6 0 3.422651 -2.211548 -1.484167 27 6 0 2.258885 -2.809594 -0.941212 28 6 0 2.325608 -3.787788 0.030539 29 6 0 3.569342 -4.228300 0.517297 30 6 0 4.725457 -3.717181 -0.030546 31 1 0 5.696919 -4.087371 0.294847 32 1 0 3.617785 -4.989080 1.293921 33 1 0 1.405813 -4.223606 0.416034 34 1 0 1.285435 -2.515192 -1.314023 35 1 0 6.835083 -2.727303 -1.356794 36 1 0 6.730798 -1.287808 -3.353731 37 1 0 0.953649 0.821810 -5.865373 38 1 0 -1.154946 0.723215 -4.576850 39 1 0 3.220439 0.162681 -0.366864 40 1 0 3.190996 0.334642 2.061269 41 1 0 1.025534 0.314258 3.310195 42 1 0 -1.103099 0.248899 2.045807 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.414574 0.000000 3 C 2.432074 1.377671 0.000000 4 C 2.796249 2.401664 1.406363 0.000000 5 C 2.425772 2.781547 2.420180 1.380440 0.000000 6 C 1.431553 2.465208 2.845112 2.445889 1.416620 7 C 2.497877 3.793385 4.302474 3.795335 2.530932 8 C 2.822348 4.233395 5.082772 4.879392 3.759150 9 C 2.414957 3.697906 4.836266 5.036818 4.220967 10 C 1.426642 2.462275 3.726705 4.217334 3.733976 11 H 2.175449 2.681289 4.053427 4.835771 4.595766 12 H 3.406859 4.578953 5.798806 6.091706 5.304158 13 C 4.232731 5.637161 6.457768 6.146989 4.931853 14 C 5.071368 6.447658 7.053690 6.481338 5.152844 15 C 4.936753 6.214394 6.566646 5.763067 4.385620 16 C 3.862370 5.044760 5.295420 4.466620 3.091143 17 C 4.593729 5.534889 5.473504 4.420139 3.163235 18 C 5.916125 6.824760 6.639993 5.450181 4.258863 19 C 6.595764 7.645364 7.595560 6.452913 5.180758 20 C 6.216007 7.417357 7.600060 6.622987 5.268415 21 H 7.053077 8.299048 8.548914 7.608709 6.256045 22 H 7.646907 8.658241 8.531514 7.327444 6.111698 23 C 6.850155 7.568220 7.160475 5.874795 4.903167 24 C 6.762763 7.288350 6.746585 5.491554 4.745326 25 C 5.737828 6.209846 5.738531 4.627077 3.937060 26 C 4.558211 5.251391 5.047858 4.051856 3.078125 27 C 3.937060 4.569538 4.564355 3.920139 3.134050 28 C 4.627077 4.919024 4.766500 4.296199 3.920139 29 C 5.738531 5.864254 5.415380 4.766500 4.564355 30 C 6.209846 6.439567 5.864254 4.919024 4.569538 31 H 7.210119 7.349360 6.649312 5.666760 5.438712 32 H 6.459064 6.411123 5.908136 5.410464 5.417940 33 H 4.622235 4.811189 4.831918 4.676237 4.446341 34 H 3.320677 4.175107 4.492681 4.069994 3.176300 35 H 7.690459 8.099578 7.436456 6.172960 5.594108 36 H 7.837408 8.561702 8.118920 6.794647 5.846593 37 H 6.117597 7.494698 8.110943 7.521695 6.190696 38 H 4.828472 6.202639 7.160806 7.001001 5.861028 39 H 3.413155 3.863398 3.391858 2.123513 1.083173 40 H 3.883941 3.387616 2.165903 1.088379 2.137587 41 H 3.419681 2.144499 1.088246 2.170014 3.404789 42 H 2.159250 1.089339 2.143812 3.394900 3.870482 6 7 8 9 10 6 C 0.000000 7 C 1.457754 0.000000 8 C 2.452141 1.424274 0.000000 9 C 2.822822 2.477598 1.428641 0.000000 10 C 2.472257 2.863118 2.431737 1.359945 0.000000 11 H 3.453537 3.951225 3.423105 2.131357 1.088998 12 H 3.910550 3.448879 2.168718 1.089137 2.128545 13 C 3.752594 2.470128 1.421806 2.455644 3.707360 14 C 4.243101 2.829164 2.413239 3.702192 4.834781 15 C 3.793380 2.456676 2.808565 4.236615 5.094721 16 C 2.587312 1.456415 2.469308 3.783868 4.310829 17 C 3.220057 2.605402 3.826784 5.029910 5.326163 18 C 4.503737 3.826784 4.935304 6.244125 6.642339 19 C 5.217819 4.263425 5.077644 6.484711 7.118191 20 C 4.962002 3.756095 4.225875 5.652340 6.485261 21 H 5.873006 4.602752 4.822922 6.216929 7.180006 22 H 6.255551 5.341124 6.132737 7.545716 8.191568 23 C 5.449565 5.029910 6.244125 7.486643 7.735874 24 C 5.456860 5.326163 6.642339 7.735874 7.778527 25 C 4.558211 4.593729 5.916125 6.850155 6.762763 26 C 3.349998 3.220057 4.503737 5.449565 5.456860 27 C 3.078125 3.163235 4.258863 4.903167 4.745326 28 C 4.051856 4.420139 5.450181 5.874795 5.491554 29 C 5.047858 5.473504 6.639993 7.160475 6.746585 30 C 5.251391 5.534889 6.824760 7.568220 7.288350 31 H 6.244752 6.553641 7.869784 8.635748 8.334754 32 H 5.925520 6.454773 7.575989 7.980458 7.461346 33 H 4.371140 4.817023 5.646389 5.828669 5.336346 34 H 2.631771 2.530975 3.387863 3.939628 3.880866 35 H 6.422532 6.385914 7.718126 8.784483 8.764858 36 H 6.419444 5.939968 7.094195 8.388773 8.702524 37 H 5.317608 3.915211 3.405642 4.580092 5.790953 38 H 4.604489 3.447675 2.169422 2.657708 4.011292 39 H 2.165373 2.765466 4.127269 4.877760 4.617403 40 H 3.424439 4.666932 5.842738 6.094770 5.303087 41 H 3.933261 5.390623 6.142200 5.798182 4.602974 42 H 3.443239 4.654895 4.848089 4.018578 2.667870 11 12 13 14 15 11 H 0.000000 12 H 2.463895 0.000000 13 C 4.584297 2.652146 0.000000 14 C 5.796706 4.009916 1.362589 0.000000 15 C 6.154063 4.835007 2.418950 1.421746 0.000000 16 C 5.396558 4.628614 2.841550 2.476398 1.431600 17 C 6.385914 5.939968 4.263425 3.756095 2.456676 18 C 7.718126 7.094195 5.077644 4.225875 2.808565 19 C 8.206500 7.194610 4.836379 3.703250 2.418950 20 C 7.553111 6.224505 3.703250 2.451822 1.421746 21 H 8.216736 6.643364 4.012345 2.653538 2.166677 22 H 9.279838 8.229532 5.800897 4.584450 3.411804 23 C 8.784483 8.388773 6.484711 5.652340 4.236615 24 C 8.764858 8.702524 7.118191 6.485261 5.094721 25 C 7.690459 7.837408 6.595764 6.216007 4.936753 26 C 6.422532 6.419444 5.217819 4.962002 3.793380 27 C 5.594108 5.846593 5.180758 5.268415 4.385620 28 C 6.172960 6.794647 6.452913 6.622987 5.763067 29 C 7.436456 8.118920 7.595560 7.600060 6.566646 30 C 8.099578 8.561702 7.645364 7.417357 6.214394 31 H 9.135108 9.637760 8.658565 8.353225 7.092532 32 H 8.048773 8.917655 8.577374 8.642613 7.640900 33 H 5.859867 6.669690 6.713222 7.071650 6.386732 34 H 4.732612 4.831967 4.350195 4.641410 4.011242 35 H 9.725585 9.764102 8.206500 7.553111 6.154063 36 H 9.764102 9.256983 7.194610 6.224505 4.835007 37 H 6.699326 4.702537 2.134111 1.088938 2.166677 38 H 4.698749 2.389198 1.088880 2.134499 3.411804 39 H 5.553864 5.942967 5.083075 5.011960 4.011242 40 H 5.904136 7.154405 7.045052 7.241561 6.386732 41 H 4.742671 6.707528 7.522620 8.136690 7.640900 42 H 2.423452 4.713659 6.224068 7.175623 7.092532 16 17 18 19 20 16 C 0.000000 17 C 1.456415 0.000000 18 C 2.469308 1.424274 0.000000 19 C 2.841550 2.470128 1.421806 0.000000 20 C 2.476398 2.829164 2.413239 1.362589 0.000000 21 H 3.452209 3.915211 3.405642 2.134111 1.088938 22 H 3.928075 3.447675 2.169422 1.088880 2.134499 23 C 3.783868 2.477598 1.428641 2.455644 3.702192 24 C 4.310829 2.863118 2.431737 3.707360 4.834781 25 C 3.862370 2.497877 2.822348 4.232731 5.071368 26 C 2.587312 1.457754 2.452141 3.752594 4.243101 27 C 3.091143 2.530932 3.759150 4.931853 5.152844 28 C 4.466620 3.795335 4.879392 6.146989 6.481338 29 C 5.295420 4.302474 5.082772 6.457768 7.053690 30 C 5.044760 3.793385 4.233395 5.637161 6.447658 31 H 5.986388 4.654895 4.848089 6.224068 7.175623 32 H 6.360894 5.390623 6.142200 7.522620 8.136690 33 H 5.110244 4.666932 5.842738 7.045052 7.241561 34 H 2.786016 2.765466 4.127269 5.083075 5.011960 35 H 5.396558 3.951225 3.423105 4.584297 5.796706 36 H 4.628614 3.448879 2.168718 2.652146 4.009916 37 H 3.452209 4.602752 4.822922 4.012345 2.653538 38 H 3.928075 5.341124 6.132737 5.800897 4.584450 39 H 2.786016 2.530975 3.387863 4.350195 4.641410 40 H 5.110244 4.817023 5.646389 6.713222 7.071650 41 H 6.360894 6.454773 7.575989 8.577374 8.642613 42 H 5.986388 6.553641 7.869784 8.658565 8.353225 21 22 23 24 25 21 H 0.000000 22 H 2.473093 0.000000 23 C 4.580092 2.657708 0.000000 24 C 5.790953 4.011292 1.359945 0.000000 25 C 6.117597 4.828472 2.414957 1.426642 0.000000 26 C 5.317608 4.604489 2.822822 2.472257 1.431553 27 C 6.190696 5.861028 4.220967 3.733976 2.425772 28 C 7.521695 7.001001 5.036818 4.217334 2.796249 29 C 8.110943 7.160806 4.836266 3.726705 2.432074 30 C 7.494698 6.202639 3.697906 2.462275 1.414574 31 H 8.194218 6.639823 4.018578 2.667870 2.159250 32 H 9.189877 8.193121 5.798182 4.602974 3.419681 33 H 8.250740 7.943729 6.094770 5.303087 3.883941 34 H 5.983844 6.097719 4.877760 4.617403 3.413155 35 H 6.699326 4.698749 2.131357 1.088998 2.175449 36 H 4.702537 2.389198 1.089137 2.128545 3.406859 37 H 2.391041 4.707587 6.216929 7.180006 7.053077 38 H 4.707587 6.714504 7.545716 8.191568 7.646907 39 H 5.653358 5.204688 3.939628 3.880866 3.320677 40 H 8.069496 7.480469 5.828669 5.336346 4.622235 41 H 9.597894 9.480255 7.980458 7.461346 6.459064 42 H 9.194943 9.686239 8.635748 8.334754 7.210119 26 27 28 29 30 26 C 0.000000 27 C 1.416620 0.000000 28 C 2.445889 1.380440 0.000000 29 C 2.845112 2.420180 1.406363 0.000000 30 C 2.465208 2.781547 2.401664 1.377671 0.000000 31 H 3.443239 3.870482 3.394900 2.143812 1.089339 32 H 3.933261 3.404789 2.170014 1.088246 2.144499 33 H 3.424439 2.137587 1.088379 2.165903 3.387616 34 H 2.165373 1.083173 2.123513 3.391858 3.863398 35 H 3.453537 4.595766 4.835771 4.053427 2.681289 36 H 3.910550 5.304158 6.091706 5.798806 4.578953 37 H 5.873006 6.256045 7.608709 8.548914 8.299048 38 H 6.255551 6.111698 7.327444 8.531514 8.658241 39 H 2.631771 3.176300 4.069994 4.492681 4.175107 40 H 4.371140 4.446341 4.676237 4.831918 4.811189 41 H 5.925520 5.417940 5.410464 5.908136 6.411123 42 H 6.244752 5.438712 5.666760 6.649312 7.349360 31 32 33 34 35 31 H 0.000000 32 H 2.476696 0.000000 33 H 4.294978 2.499892 0.000000 34 H 4.951908 4.285015 2.434393 0.000000 35 H 2.423452 4.742671 5.904136 5.553864 0.000000 36 H 4.713659 6.707528 7.154405 5.942967 2.463895 37 H 9.194943 9.597894 8.069496 5.653358 8.216736 38 H 9.686239 9.480255 7.480469 5.204688 9.279838 39 H 4.963240 5.427406 4.810958 3.436910 4.732612 40 H 5.380901 5.395646 5.164427 4.810958 5.859867 41 H 7.091439 6.237831 5.395646 5.427406 8.048773 42 H 8.252838 7.091439 5.380901 4.963240 9.135108 36 37 38 39 40 36 H 0.000000 37 H 6.643364 0.000000 38 H 8.229532 2.473093 0.000000 39 H 4.831967 5.983844 6.097719 0.000000 40 H 6.669690 8.250740 7.943729 2.434393 0.000000 41 H 8.917655 9.189877 8.193121 4.285015 2.499892 42 H 9.637760 8.194218 6.639823 4.951908 4.294978 41 42 41 H 0.000000 42 H 2.476696 0.000000 Stoichiometry C26H16 Framework group C2[C2(CC),X(C24H16)] Deg. of freedom 60 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 2.868914 -1.160071 2 6 0 -0.465364 3.185976 -2.457733 3 6 0 -1.337694 2.354179 -3.124914 4 6 0 -1.792127 1.184319 -2.490269 5 6 0 -1.324161 0.837954 -1.238609 6 6 0 -0.377215 1.631971 -0.546046 7 6 0 0.139851 1.295172 0.774657 8 6 0 0.734363 2.355847 1.516330 9 6 0 1.090855 3.580850 0.873448 10 6 0 0.790741 3.808031 -0.433370 11 1 0 1.079795 4.741392 -0.914205 12 1 0 1.605240 4.341214 1.459515 13 6 0 0.935820 2.229772 2.918133 14 6 0 0.485077 1.125859 3.577569 15 6 0 0.000000 0.000000 2.857498 16 6 0 0.000000 0.000000 1.425898 17 6 0 -0.139851 -1.295172 0.774657 18 6 0 -0.734363 -2.355847 1.516330 19 6 0 -0.935820 -2.229772 2.918133 20 6 0 -0.485077 -1.125859 3.577569 21 1 0 -0.525863 -1.073656 4.664490 22 1 0 -1.372312 -3.063968 3.465170 23 6 0 -1.090855 -3.580850 0.873448 24 6 0 -0.790741 -3.808031 -0.433370 25 6 0 0.000000 -2.868914 -1.160071 26 6 0 0.377215 -1.631971 -0.546046 27 6 0 1.324161 -0.837954 -1.238609 28 6 0 1.792127 -1.184319 -2.490269 29 6 0 1.337694 -2.354179 -3.124914 30 6 0 0.465364 -3.185976 -2.457733 31 1 0 0.146641 -4.123813 -2.911095 32 1 0 1.697619 -2.616433 -4.117867 33 1 0 2.523558 -0.547250 -2.983950 34 1 0 1.717598 0.054266 -0.766998 35 1 0 -1.079795 -4.741392 -0.914205 36 1 0 -1.605240 -4.341214 1.459515 37 1 0 0.525863 1.073656 4.664490 38 1 0 1.372312 3.063968 3.465170 39 1 0 -1.717598 -0.054266 -0.766998 40 1 0 -2.523558 0.547250 -2.983950 41 1 0 -1.697619 2.616433 -4.117867 42 1 0 -0.146641 4.123813 -2.911095 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2870751 0.2393238 0.1530731 Standard basis: 6-31G(d) (6D, 7F) There are 214 symmetry adapted cartesian basis functions of A symmetry. There are 208 symmetry adapted cartesian basis functions of B symmetry. There are 214 symmetry adapted basis functions of A symmetry. There are 208 symmetry adapted basis functions of B symmetry. 422 basis functions, 792 primitive gaussians, 422 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2119.6677245963 Hartrees. NAtoms= 42 NActive= 42 NUniq= 22 SFac= 3.64D+00 NAtFMM= 60 NAOKFM=F Big=F 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= 422 RedAO= T EigKep= 1.34D-04 NBF= 214 208 NBsUse= 422 1.00D-06 EigRej= -1.00D+00 NBFU= 214 208 Initial guess from the checkpoint file: "/scratch/webmo-13362/385220/Gau-12935.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 0.001126 Ang= 0.13 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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= 0 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) = -1000.44258436 A.U. after 13 cycles NFock= 13 Conv=0.37D-08 -V/T= 2.0098 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000124005 -0.000923702 -0.000181657 2 6 -0.001320466 0.000530382 0.001670624 3 6 -0.000274596 0.000334494 0.002430047 4 6 0.001918731 0.000357324 0.000885240 5 6 0.002602785 0.000216274 -0.001041623 6 6 0.000541452 0.000130549 0.001314956 7 6 -0.001470232 -0.000840207 -0.000184735 8 6 0.001198486 -0.000868171 -0.000040764 9 6 -0.002824075 0.000753891 0.000329245 10 6 -0.002512677 0.000768166 0.000011720 11 1 0.001271594 -0.000476564 -0.000093454 12 1 0.001375143 -0.000503120 -0.000059485 13 6 -0.001563218 0.001131860 -0.001825011 14 6 -0.001153251 0.000808514 -0.002302879 15 6 0.000018310 -0.000309378 0.000837286 16 6 -0.000024113 0.000407427 -0.001102644 17 6 0.001473832 0.000779391 0.000349325 18 6 -0.001186706 0.000669133 0.000579431 19 6 0.001475613 0.000348352 -0.002180972 20 6 0.001052205 0.000898808 -0.002317745 21 1 -0.000597491 -0.000416636 0.001166414 22 1 -0.000691320 -0.000181025 0.001195328 23 6 0.002823649 -0.000746691 -0.000348728 24 6 0.002500096 -0.000555589 -0.000587030 25 6 -0.000117760 0.000818174 0.000467254 26 6 -0.000492270 -0.000961550 0.000934031 27 6 -0.002643738 0.000475675 -0.000831040 28 6 -0.001888143 -0.000874145 0.000513463 29 6 0.000363087 -0.001829673 0.001616442 30 6 0.001376080 -0.001470063 0.000872489 31 1 -0.000775875 0.000837158 -0.000614491 32 1 -0.000171949 0.000822805 -0.000696288 33 1 0.000991830 0.000405575 -0.000585727 34 1 0.000708783 0.000701779 0.000157005 35 1 -0.001267346 0.000404780 0.000287726 36 1 -0.001369123 0.000401408 0.000334752 37 1 0.000647778 -0.000433042 0.001133120 38 1 0.000739292 -0.000629529 0.000998320 39 1 -0.000712122 -0.000645362 -0.000309691 40 1 -0.001019291 0.000058424 -0.000670019 41 1 0.000133325 -0.000170205 -0.001069881 42 1 0.000739685 -0.000225692 -0.001040357 ------------------------------------------------------------------- Cartesian Forces: Max 0.002824075 RMS 0.001095760 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002316254 RMS 0.000751327 Search for a local minimum. Step number 6 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 4 3 5 6 DE= -2.62D-03 DEPred=-3.30D-03 R= 7.93D-01 TightC=F SS= 1.41D+00 RLast= 1.55D-01 DXNew= 7.1352D-01 4.6417D-01 Trust test= 7.93D-01 RLast= 1.55D-01 DXMaxT set to 4.64D-01 ITU= 1 0 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02651 0.02654 0.02682 0.02698 0.02727 Eigenvalues --- 0.02756 0.02773 0.02783 0.02786 0.02799 Eigenvalues --- 0.02805 0.02806 0.02820 0.02825 0.02832 Eigenvalues --- 0.02837 0.02841 0.02845 0.02846 0.02851 Eigenvalues --- 0.02871 0.02877 0.02884 0.02885 0.02885 Eigenvalues --- 0.02889 0.02890 0.02891 0.02894 0.02894 Eigenvalues --- 0.02903 0.02904 0.02904 0.02904 0.02912 Eigenvalues --- 0.02913 0.02914 0.02939 0.08356 0.15887 Eigenvalues --- 0.15930 0.15936 0.15944 0.15970 0.15980 Eigenvalues --- 0.15987 0.15988 0.15991 0.15993 0.15994 Eigenvalues --- 0.15995 0.15999 0.16000 0.16005 0.16034 Eigenvalues --- 0.21995 0.21999 0.22305 0.22420 0.22450 Eigenvalues --- 0.22595 0.22659 0.22753 0.23701 0.23960 Eigenvalues --- 0.24026 0.24258 0.24282 0.24501 0.24583 Eigenvalues --- 0.24633 0.24653 0.32279 0.33162 0.33162 Eigenvalues --- 0.33162 0.33165 0.33168 0.33172 0.33175 Eigenvalues --- 0.33187 0.33193 0.33209 0.33216 0.33240 Eigenvalues --- 0.33247 0.33616 0.34105 0.34528 0.44240 Eigenvalues --- 0.45445 0.46300 0.46968 0.48354 0.49708 Eigenvalues --- 0.49816 0.50083 0.50381 0.51149 0.51704 Eigenvalues --- 0.53578 0.53838 0.54746 0.55069 0.55313 Eigenvalues --- 0.55473 0.55511 0.55976 0.55978 0.56191 Eigenvalues --- 0.56335 0.56337 0.56344 0.57225 0.57275 Eigenvalues --- 0.57363 0.57385 0.57394 0.57530 0.75636 RFO step: Lambda=-4.03665667D-04 EMin= 2.65104326D-02 Quartic linear search produced a step of -0.16341. Iteration 1 RMS(Cart)= 0.03944913 RMS(Int)= 0.00021329 Iteration 2 RMS(Cart)= 0.00058329 RMS(Int)= 0.00001593 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00001593 ClnCor: largest displacement from symmetrization is 2.89D-11 for atom 35. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67316 0.00127 0.00317 -0.00079 0.00237 2.67553 R2 2.70524 0.00017 0.00395 -0.00349 0.00046 2.70571 R3 2.69596 0.00212 0.00360 0.00080 0.00440 2.70036 R4 2.60342 0.00153 0.00329 -0.00051 0.00278 2.60620 R5 2.05855 -0.00116 -0.00205 -0.00111 -0.00317 2.05539 R6 2.65764 0.00172 0.00360 -0.00021 0.00339 2.66103 R7 2.05649 -0.00108 -0.00201 -0.00096 -0.00298 2.05351 R8 2.60865 0.00100 0.00299 -0.00120 0.00178 2.61044 R9 2.05674 -0.00121 -0.00217 -0.00112 -0.00329 2.05345 R10 2.67702 0.00084 0.00285 -0.00144 0.00141 2.67844 R11 2.04690 -0.00050 -0.00147 0.00041 -0.00106 2.04585 R12 2.75476 0.00039 0.00222 -0.00228 -0.00005 2.75470 R13 2.69149 -0.00061 0.00365 -0.00504 -0.00139 2.69010 R14 2.75223 -0.00060 0.00200 -0.00448 -0.00247 2.74976 R15 2.69974 0.00198 0.00314 0.00066 0.00379 2.70353 R16 2.68682 0.00200 0.00357 0.00069 0.00427 2.69109 R17 2.56992 0.00154 0.00298 0.00003 0.00300 2.57293 R18 2.05817 -0.00122 -0.00214 -0.00119 -0.00333 2.05484 R19 2.05791 -0.00117 -0.00211 -0.00108 -0.00318 2.05473 R20 2.57492 0.00196 0.00319 0.00078 0.00396 2.57888 R21 2.05768 -0.00122 -0.00215 -0.00118 -0.00333 2.05436 R22 2.68671 0.00192 0.00344 0.00050 0.00393 2.69064 R23 2.05779 -0.00121 -0.00214 -0.00115 -0.00330 2.05450 R24 2.70533 -0.00054 0.00362 -0.00505 -0.00144 2.70389 R25 2.68671 0.00192 0.00344 0.00050 0.00393 2.69064 R26 2.75223 -0.00060 0.00200 -0.00448 -0.00247 2.74976 R27 2.69149 -0.00061 0.00365 -0.00504 -0.00139 2.69010 R28 2.75476 0.00039 0.00222 -0.00228 -0.00005 2.75470 R29 2.68682 0.00200 0.00357 0.00069 0.00427 2.69109 R30 2.69974 0.00198 0.00314 0.00066 0.00379 2.70353 R31 2.57492 0.00196 0.00319 0.00078 0.00396 2.57888 R32 2.05768 -0.00122 -0.00215 -0.00118 -0.00333 2.05436 R33 2.05779 -0.00121 -0.00214 -0.00115 -0.00330 2.05450 R34 2.56992 0.00154 0.00298 0.00003 0.00300 2.57293 R35 2.05817 -0.00122 -0.00214 -0.00119 -0.00333 2.05484 R36 2.69596 0.00212 0.00360 0.00080 0.00440 2.70036 R37 2.05791 -0.00117 -0.00211 -0.00108 -0.00318 2.05473 R38 2.70524 0.00017 0.00395 -0.00349 0.00046 2.70571 R39 2.67316 0.00127 0.00317 -0.00079 0.00237 2.67553 R40 2.67702 0.00084 0.00285 -0.00144 0.00141 2.67844 R41 2.60865 0.00100 0.00299 -0.00120 0.00178 2.61044 R42 2.04690 -0.00050 -0.00147 0.00041 -0.00106 2.04585 R43 2.65764 0.00172 0.00360 -0.00021 0.00339 2.66103 R44 2.05674 -0.00121 -0.00217 -0.00112 -0.00329 2.05345 R45 2.60342 0.00153 0.00329 -0.00051 0.00278 2.60620 R46 2.05649 -0.00108 -0.00201 -0.00096 -0.00298 2.05351 R47 2.05855 -0.00116 -0.00205 -0.00111 -0.00317 2.05539 A1 2.09492 -0.00065 -0.00142 -0.00195 -0.00338 2.09154 A2 2.09680 0.00085 0.00226 0.00168 0.00393 2.10072 A3 2.09018 -0.00021 -0.00080 -0.00007 -0.00087 2.08931 A4 2.11441 0.00000 0.00025 -0.00019 0.00007 2.11448 A5 2.06974 -0.00058 -0.00180 -0.00185 -0.00365 2.06609 A6 2.09846 0.00058 0.00153 0.00204 0.00357 2.10203 A7 2.08093 0.00004 0.00023 0.00089 0.00112 2.08205 A8 2.10110 0.00011 -0.00063 0.00084 0.00021 2.10131 A9 2.10058 -0.00014 0.00037 -0.00157 -0.00120 2.09937 A10 2.10406 -0.00007 0.00022 -0.00009 0.00012 2.10418 A11 2.09366 0.00011 0.00103 -0.00067 0.00036 2.09402 A12 2.08545 -0.00003 -0.00124 0.00077 -0.00047 2.08497 A13 2.12851 -0.00066 -0.00117 -0.00243 -0.00360 2.12491 A14 2.06954 0.00101 0.00227 0.00420 0.00647 2.07601 A15 2.08476 -0.00035 -0.00111 -0.00173 -0.00284 2.08192 A16 2.03840 0.00136 0.00173 0.00446 0.00617 2.04457 A17 2.08836 -0.00033 -0.00053 -0.00228 -0.00280 2.08556 A18 2.15379 -0.00104 -0.00119 -0.00253 -0.00373 2.15006 A19 2.03508 0.00153 0.00164 0.00463 0.00624 2.04132 A20 2.18525 -0.00207 -0.00200 -0.00570 -0.00775 2.17751 A21 2.05952 0.00051 0.00037 -0.00002 0.00034 2.05986 A22 2.10411 -0.00076 -0.00163 -0.00264 -0.00426 2.09985 A23 2.10194 -0.00046 -0.00121 -0.00110 -0.00231 2.09963 A24 2.07641 0.00121 0.00285 0.00352 0.00634 2.08275 A25 2.11834 -0.00028 0.00042 -0.00124 -0.00082 2.11751 A26 2.06500 -0.00063 -0.00150 -0.00279 -0.00428 2.06071 A27 2.09981 0.00090 0.00107 0.00404 0.00511 2.10492 A28 2.09651 0.00003 0.00062 0.00077 0.00138 2.09789 A29 2.07876 -0.00062 -0.00105 -0.00332 -0.00436 2.07440 A30 2.10469 0.00060 0.00034 0.00285 0.00319 2.10788 A31 2.09684 -0.00016 0.00055 0.00011 0.00067 2.09751 A32 2.07623 -0.00053 -0.00133 -0.00286 -0.00419 2.07204 A33 2.10614 0.00070 0.00072 0.00282 0.00354 2.10969 A34 2.10517 -0.00030 0.00043 -0.00088 -0.00046 2.10472 A35 2.10541 0.00082 0.00098 0.00343 0.00442 2.10983 A36 2.07185 -0.00052 -0.00141 -0.00252 -0.00393 2.06792 A37 2.10188 -0.00075 -0.00141 -0.00263 -0.00405 2.09784 A38 2.07942 0.00150 0.00282 0.00526 0.00809 2.08751 A39 2.10188 -0.00075 -0.00141 -0.00263 -0.00405 2.09784 A40 2.03438 0.00116 0.00096 0.00323 0.00420 2.03858 A41 2.21443 -0.00232 -0.00192 -0.00646 -0.00840 2.20603 A42 2.03438 0.00116 0.00096 0.00323 0.00420 2.03858 A43 2.05952 0.00051 0.00037 -0.00002 0.00034 2.05986 A44 2.18525 -0.00207 -0.00200 -0.00570 -0.00775 2.17751 A45 2.03508 0.00153 0.00164 0.00463 0.00624 2.04132 A46 2.10194 -0.00046 -0.00121 -0.00110 -0.00231 2.09963 A47 2.10411 -0.00076 -0.00163 -0.00264 -0.00426 2.09985 A48 2.07641 0.00121 0.00285 0.00352 0.00634 2.08275 A49 2.09684 -0.00016 0.00055 0.00011 0.00067 2.09751 A50 2.07623 -0.00053 -0.00133 -0.00286 -0.00419 2.07204 A51 2.10614 0.00070 0.00072 0.00282 0.00354 2.10969 A52 2.10517 -0.00030 0.00043 -0.00088 -0.00046 2.10472 A53 2.07185 -0.00052 -0.00141 -0.00252 -0.00393 2.06792 A54 2.10541 0.00082 0.00098 0.00343 0.00442 2.10983 A55 2.11834 -0.00028 0.00042 -0.00124 -0.00082 2.11751 A56 2.06500 -0.00063 -0.00150 -0.00279 -0.00428 2.06071 A57 2.09981 0.00090 0.00107 0.00404 0.00511 2.10492 A58 2.09651 0.00003 0.00062 0.00077 0.00138 2.09789 A59 2.10469 0.00060 0.00034 0.00285 0.00319 2.10788 A60 2.07876 -0.00062 -0.00105 -0.00332 -0.00436 2.07440 A61 2.09018 -0.00021 -0.00080 -0.00007 -0.00087 2.08931 A62 2.09680 0.00085 0.00226 0.00168 0.00393 2.10072 A63 2.09492 -0.00065 -0.00142 -0.00195 -0.00338 2.09154 A64 2.08836 -0.00033 -0.00053 -0.00228 -0.00280 2.08556 A65 2.15379 -0.00104 -0.00119 -0.00253 -0.00373 2.15006 A66 2.03840 0.00136 0.00173 0.00446 0.00617 2.04457 A67 2.12851 -0.00066 -0.00117 -0.00243 -0.00360 2.12491 A68 2.08476 -0.00035 -0.00111 -0.00173 -0.00284 2.08192 A69 2.06954 0.00101 0.00227 0.00420 0.00647 2.07601 A70 2.10406 -0.00007 0.00022 -0.00009 0.00012 2.10418 A71 2.08545 -0.00003 -0.00124 0.00077 -0.00047 2.08497 A72 2.09366 0.00011 0.00103 -0.00067 0.00036 2.09402 A73 2.08093 0.00004 0.00023 0.00089 0.00112 2.08205 A74 2.10058 -0.00014 0.00037 -0.00157 -0.00120 2.09937 A75 2.10110 0.00011 -0.00063 0.00084 0.00021 2.10131 A76 2.11441 0.00000 0.00025 -0.00019 0.00007 2.11448 A77 2.06974 -0.00058 -0.00180 -0.00185 -0.00365 2.06609 A78 2.09846 0.00058 0.00153 0.00204 0.00357 2.10203 D1 0.05890 -0.00002 0.00055 -0.00025 0.00032 0.05922 D2 -3.11912 0.00000 0.00014 -0.00023 -0.00008 -3.11920 D3 -3.02813 0.00014 -0.00006 0.00697 0.00694 -3.02119 D4 0.07704 0.00015 -0.00047 0.00699 0.00654 0.08357 D5 -0.10782 0.00013 -0.00165 0.00681 0.00516 -0.10266 D6 3.10908 0.00034 -0.00157 0.01194 0.01035 3.11943 D7 2.97942 0.00001 -0.00096 -0.00032 -0.00126 2.97816 D8 -0.08687 0.00022 -0.00088 0.00480 0.00393 -0.08294 D9 2.99120 -0.00023 0.00054 -0.01109 -0.01058 2.98062 D10 -0.06475 -0.00040 0.00168 -0.01519 -0.01352 -0.07827 D11 -0.09597 -0.00006 -0.00004 -0.00383 -0.00390 -0.09987 D12 3.13125 -0.00024 0.00110 -0.00793 -0.00683 3.12442 D13 0.02286 -0.00013 0.00045 -0.00395 -0.00349 0.01936 D14 3.12813 0.00000 -0.00033 0.00076 0.00042 3.12854 D15 -3.08171 -0.00011 0.00094 -0.00389 -0.00293 -3.08464 D16 0.02356 0.00001 0.00016 0.00082 0.00098 0.02454 D17 -0.05219 0.00003 -0.00050 0.00095 0.00043 -0.05176 D18 3.08262 0.00007 -0.00035 0.00216 0.00180 3.08442 D19 3.12572 -0.00010 0.00030 -0.00381 -0.00351 3.12221 D20 -0.02266 -0.00006 0.00046 -0.00260 -0.00214 -0.02480 D21 -0.00140 0.00019 -0.00056 0.00638 0.00580 0.00440 D22 3.11043 0.00019 -0.00113 0.00820 0.00707 3.11749 D23 -3.13625 0.00015 -0.00072 0.00517 0.00444 -3.13181 D24 -0.02442 0.00015 -0.00129 0.00700 0.00570 -0.01871 D25 0.08039 -0.00022 0.00168 -0.00993 -0.00825 0.07214 D26 -3.13959 -0.00040 0.00163 -0.01523 -0.01359 3.13001 D27 -3.03118 -0.00024 0.00219 -0.01187 -0.00968 -3.04086 D28 0.03202 -0.00042 0.00215 -0.01717 -0.01501 0.01700 D29 0.25631 0.00015 0.00153 0.00085 0.00240 0.25870 D30 -2.97511 -0.00023 0.00170 -0.01372 -0.01198 -2.98708 D31 -2.80476 0.00027 0.00148 0.00601 0.00747 -2.79728 D32 0.24702 -0.00011 0.00165 -0.00856 -0.00691 0.24011 D33 -0.25572 -0.00025 -0.00089 -0.00641 -0.00734 -0.26306 D34 2.84447 -0.00036 -0.00061 -0.01262 -0.01326 2.83121 D35 2.96898 0.00024 -0.00091 0.00740 0.00650 2.97548 D36 -0.21402 0.00013 -0.00063 0.00119 0.00058 -0.21344 D37 -2.66140 0.00065 0.00097 0.01839 0.01930 -2.64210 D38 0.48019 0.00065 0.00097 0.01839 0.01930 0.49949 D39 0.38923 0.00032 0.00120 0.00385 0.00505 0.39428 D40 -2.75236 0.00032 0.00120 0.00385 0.00505 -2.74731 D41 0.08198 0.00012 -0.00029 0.00673 0.00646 0.08844 D42 -3.06937 0.00014 -0.00090 0.00762 0.00671 -3.06266 D43 -3.01880 0.00028 -0.00047 0.01295 0.01252 -3.00628 D44 0.11303 0.00029 -0.00108 0.01384 0.01277 0.12581 D45 -0.07181 -0.00009 0.00001 -0.00316 -0.00316 -0.07498 D46 -3.11836 -0.00018 0.00065 -0.00429 -0.00363 -3.12199 D47 3.02902 -0.00025 0.00019 -0.00941 -0.00927 3.01975 D48 -0.01753 -0.00034 0.00083 -0.01054 -0.00974 -0.02726 D49 0.10064 -0.00011 0.00060 -0.00189 -0.00129 0.09935 D50 -3.12788 0.00001 -0.00063 0.00196 0.00132 -3.12656 D51 -3.03100 -0.00012 0.00125 -0.00276 -0.00150 -3.03250 D52 0.02367 0.00000 0.00002 0.00109 0.00111 0.02478 D53 0.17242 -0.00007 0.00033 0.00105 0.00139 0.17380 D54 -3.01138 -0.00003 0.00033 0.00198 0.00232 -3.00906 D55 -3.06587 -0.00004 -0.00043 0.00189 0.00144 -3.06443 D56 0.03352 0.00000 -0.00044 0.00281 0.00237 0.03589 D57 0.01949 0.00004 -0.00012 0.00293 0.00281 0.02230 D58 -3.12211 0.00004 -0.00012 0.00293 0.00281 -3.11929 D59 -3.08071 -0.00003 -0.00017 0.00188 0.00171 -3.07900 D60 0.06088 -0.00003 -0.00017 0.00188 0.00171 0.06259 D61 -0.29925 -0.00015 -0.00060 -0.00537 -0.00600 -0.30525 D62 2.84234 -0.00015 -0.00060 -0.00537 -0.00600 2.83634 D63 2.84234 -0.00015 -0.00060 -0.00537 -0.00600 2.83634 D64 -0.29925 -0.00015 -0.00060 -0.00537 -0.00600 -0.30525 D65 -3.12211 0.00004 -0.00012 0.00293 0.00281 -3.11929 D66 0.06088 -0.00003 -0.00017 0.00188 0.00171 0.06259 D67 0.01949 0.00004 -0.00012 0.00293 0.00281 0.02230 D68 -3.08071 -0.00003 -0.00017 0.00188 0.00171 -3.07900 D69 -2.75236 0.00032 0.00120 0.00385 0.00505 -2.74731 D70 0.48019 0.00065 0.00097 0.01839 0.01930 0.49949 D71 0.38923 0.00032 0.00120 0.00385 0.00505 0.39428 D72 -2.66140 0.00065 0.00097 0.01839 0.01930 -2.64210 D73 -0.21402 0.00013 -0.00063 0.00119 0.00058 -0.21344 D74 2.96898 0.00024 -0.00091 0.00740 0.00650 2.97548 D75 2.84447 -0.00036 -0.00061 -0.01262 -0.01326 2.83121 D76 -0.25572 -0.00025 -0.00089 -0.00641 -0.00734 -0.26306 D77 -2.97511 -0.00023 0.00170 -0.01372 -0.01198 -2.98708 D78 0.24702 -0.00011 0.00165 -0.00856 -0.00691 0.24011 D79 0.25631 0.00015 0.00153 0.00085 0.00240 0.25870 D80 -2.80476 0.00027 0.00148 0.00601 0.00747 -2.79728 D81 -0.07181 -0.00009 0.00001 -0.00316 -0.00316 -0.07498 D82 -3.11836 -0.00018 0.00065 -0.00429 -0.00363 -3.12199 D83 3.02902 -0.00025 0.00019 -0.00941 -0.00927 3.01975 D84 -0.01753 -0.00034 0.00083 -0.01054 -0.00974 -0.02726 D85 0.08198 0.00012 -0.00029 0.00673 0.00646 0.08844 D86 -3.06937 0.00014 -0.00090 0.00762 0.00671 -3.06266 D87 -3.01880 0.00028 -0.00047 0.01295 0.01252 -3.00628 D88 0.11303 0.00029 -0.00108 0.01384 0.01277 0.12581 D89 0.17242 -0.00007 0.00033 0.00105 0.00139 0.17380 D90 -3.01138 -0.00003 0.00033 0.00198 0.00232 -3.00906 D91 -3.06587 -0.00004 -0.00043 0.00189 0.00144 -3.06443 D92 0.03352 0.00000 -0.00044 0.00281 0.00237 0.03589 D93 0.10064 -0.00011 0.00060 -0.00189 -0.00129 0.09935 D94 -3.12788 0.00001 -0.00063 0.00196 0.00132 -3.12656 D95 -3.03100 -0.00012 0.00125 -0.00276 -0.00150 -3.03250 D96 0.02367 0.00000 0.00002 0.00109 0.00111 0.02478 D97 -0.09597 -0.00006 -0.00004 -0.00383 -0.00390 -0.09987 D98 2.99120 -0.00023 0.00054 -0.01109 -0.01058 2.98062 D99 3.13125 -0.00024 0.00110 -0.00793 -0.00683 3.12442 D100 -0.06475 -0.00040 0.00168 -0.01519 -0.01352 -0.07827 D101 -0.08687 0.00022 -0.00088 0.00480 0.00393 -0.08294 D102 2.97942 0.00001 -0.00096 -0.00032 -0.00126 2.97816 D103 3.10908 0.00034 -0.00157 0.01194 0.01035 3.11943 D104 -0.10782 0.00013 -0.00165 0.00681 0.00516 -0.10266 D105 -3.02813 0.00014 -0.00006 0.00697 0.00694 -3.02119 D106 0.07704 0.00015 -0.00047 0.00699 0.00654 0.08357 D107 0.05890 -0.00002 0.00055 -0.00025 0.00032 0.05922 D108 -3.11912 0.00000 0.00014 -0.00023 -0.00008 -3.11920 D109 -3.13959 -0.00040 0.00163 -0.01523 -0.01359 3.13001 D110 0.03202 -0.00042 0.00215 -0.01717 -0.01501 0.01700 D111 0.08039 -0.00022 0.00168 -0.00993 -0.00825 0.07214 D112 -3.03118 -0.00024 0.00219 -0.01187 -0.00968 -3.04086 D113 -0.00140 0.00019 -0.00056 0.00638 0.00580 0.00440 D114 -3.13625 0.00015 -0.00072 0.00517 0.00444 -3.13181 D115 3.11043 0.00019 -0.00113 0.00820 0.00707 3.11749 D116 -0.02442 0.00015 -0.00129 0.00700 0.00570 -0.01871 D117 -0.05219 0.00003 -0.00050 0.00095 0.00043 -0.05176 D118 3.12572 -0.00010 0.00030 -0.00381 -0.00351 3.12221 D119 3.08262 0.00007 -0.00035 0.00216 0.00180 3.08442 D120 -0.02266 -0.00006 0.00046 -0.00260 -0.00214 -0.02480 D121 0.02286 -0.00013 0.00045 -0.00395 -0.00349 0.01936 D122 -3.08171 -0.00011 0.00094 -0.00389 -0.00293 -3.08464 D123 3.12813 0.00000 -0.00033 0.00076 0.00042 3.12854 D124 0.02356 0.00001 0.00016 0.00082 0.00098 0.02454 Item Value Threshold Converged? Maximum Force 0.002316 0.000450 NO RMS Force 0.000751 0.000300 NO Maximum Displacement 0.157550 0.001800 NO RMS Displacement 0.039443 0.001200 NO Predicted change in Energy=-3.094089D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.142882 0.113693 0.118128 2 6 0 -0.118688 0.221628 1.529631 3 6 0 1.073277 0.302655 2.218607 4 6 0 2.285103 0.301064 1.501405 5 6 0 2.287909 0.158093 0.127442 6 6 0 1.086003 0.014088 -0.609862 7 6 0 1.051541 -0.124726 -2.060554 8 6 0 -0.181880 0.168805 -2.707837 9 6 0 -1.390986 0.263367 -1.948972 10 6 0 -1.382293 0.178630 -0.590106 11 1 0 -2.308175 0.237740 -0.023096 12 1 0 -2.323018 0.414726 -2.488224 13 6 0 -0.214799 0.427838 -4.107757 14 6 0 0.946298 0.482815 -4.822737 15 6 0 2.178691 0.078235 -4.235545 16 6 0 2.208036 -0.417584 -2.893682 17 6 0 3.391443 -1.165165 -2.496166 18 6 0 4.594756 -0.949968 -3.225682 19 6 0 4.570114 -0.236443 -4.457849 20 6 0 3.381710 0.169982 -4.991588 21 1 0 3.336758 0.605559 -5.986695 22 1 0 5.501210 -0.102920 -5.002881 23 6 0 5.830692 -1.497860 -2.757674 24 6 0 5.875482 -2.316794 -1.670883 25 6 0 4.665280 -2.745385 -1.043450 26 6 0 3.410841 -2.214011 -1.483986 27 6 0 2.236261 -2.819727 -0.971733 28 6 0 2.289884 -3.821332 -0.021926 29 6 0 3.528257 -4.271463 0.474782 30 6 0 4.693868 -3.745152 -0.041340 31 1 0 5.660640 -4.116868 0.290609 32 1 0 3.564548 -5.047068 1.235027 33 1 0 1.366263 -4.266171 0.338386 34 1 0 1.271324 -2.509368 -1.352037 35 1 0 6.821556 -2.717077 -1.314557 36 1 0 6.739045 -1.249134 -3.301195 37 1 0 0.946742 0.799255 -5.862858 38 1 0 -1.167974 0.667392 -4.572405 39 1 0 3.232993 0.183163 -0.400045 40 1 0 3.228130 0.418014 2.028478 41 1 0 1.077284 0.397355 3.301136 42 1 0 -1.066595 0.274582 2.060366 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.415830 0.000000 3 C 2.434494 1.379142 0.000000 4 C 2.800657 2.405269 1.408157 0.000000 5 C 2.431215 2.786014 2.422643 1.381384 0.000000 6 C 1.431799 2.464098 2.843179 2.444922 1.417368 7 C 2.496026 3.791941 4.300505 3.793484 2.529015 8 C 2.826771 4.238268 5.085586 4.880698 3.760157 9 C 2.419311 3.704209 4.841781 5.041840 4.225737 10 C 1.428968 2.468163 3.732837 4.223648 3.739743 11 H 2.173436 2.684227 4.057544 4.840074 4.599239 12 H 3.411258 4.586885 5.805311 6.096297 5.307374 13 C 4.238156 5.641977 6.457375 6.142335 4.926786 14 C 5.072939 6.446316 7.044793 6.466854 5.139031 15 C 4.934108 6.207717 6.551975 5.742261 4.365084 16 C 3.857469 5.038643 5.286011 4.454119 3.076520 17 C 4.578369 5.518265 5.455041 4.399362 3.138809 18 C 5.895562 6.797219 6.603799 5.407858 4.218149 19 C 6.578335 7.618700 7.556028 6.404911 5.137024 20 C 6.207666 7.401469 7.571881 6.586250 5.234598 21 H 7.044054 8.281465 8.517164 7.567717 6.219565 22 H 7.624135 8.623357 8.480623 7.267206 6.059179 23 C 6.822824 7.532113 7.116054 5.826412 4.859772 24 C 6.732646 7.253753 6.711990 5.459616 4.714840 25 C 5.713319 6.189528 5.730101 4.628432 3.931039 26 C 4.540256 5.241354 5.050446 4.062689 3.079700 27 C 3.931039 4.588294 4.613033 3.982227 3.174628 28 C 4.628432 4.955206 4.848442 4.394850 3.982227 29 C 5.730101 5.882242 5.476350 4.848442 4.613033 30 C 6.189528 6.431483 5.882242 4.955206 4.588294 31 H 7.183889 7.332009 6.655318 5.690202 5.447681 32 H 6.451818 6.435229 5.982759 5.505493 5.472682 33 H 4.637805 4.874883 4.949267 4.801720 4.524162 34 H 3.322922 4.206481 4.549307 4.131393 3.215222 35 H 7.653054 8.055580 7.392208 6.133369 5.558769 36 H 7.804485 8.516367 8.060843 6.730949 5.792102 37 H 6.117963 7.491174 8.097697 7.501452 6.171995 38 H 4.833063 6.207620 7.160592 6.996364 5.855859 39 H 3.416118 3.867673 3.396467 2.127888 1.082615 40 H 3.886614 3.389484 2.166298 1.086638 2.136705 41 H 3.420645 2.144635 1.086671 2.169592 3.405171 42 H 2.156715 1.087664 2.145898 3.398090 3.873301 6 7 8 9 10 6 C 0.000000 7 C 1.457726 0.000000 8 C 2.456210 1.423540 0.000000 9 C 2.826806 2.475684 1.430649 0.000000 10 C 2.473853 2.859684 2.434312 1.361533 0.000000 11 H 3.451776 3.945923 3.425451 2.133281 1.087314 12 H 3.912822 3.444062 2.166374 1.087375 2.131562 13 C 3.754803 2.469815 1.424064 2.463904 3.714703 14 C 4.241172 2.830166 2.417476 3.710739 4.840458 15 C 3.787302 2.458098 2.813253 4.243264 5.097049 16 C 2.580917 1.455111 2.467811 3.782741 4.307249 17 C 3.203722 2.597578 3.820068 5.021131 5.312947 18 C 4.481436 3.820068 4.933160 6.239494 6.629111 19 C 5.196999 4.259091 5.080179 6.486832 7.110757 20 C 4.949151 3.755995 4.232575 5.660818 6.486050 21 H 5.858846 4.601100 4.829336 6.226707 7.181566 22 H 6.229475 5.334540 6.135028 7.547377 8.181349 23 C 5.423206 5.021131 6.239494 7.477203 7.715965 24 C 5.431195 5.312947 6.629111 7.715965 7.750517 25 C 4.540256 4.578369 5.895562 6.822824 6.732646 26 C 3.336674 3.203722 4.481436 5.423206 5.431195 27 C 3.079700 3.138809 4.218149 4.859772 4.714840 28 C 4.062689 4.399362 5.407858 5.826412 5.459616 29 C 5.050446 5.455041 6.603799 7.116054 6.711990 30 C 5.241354 5.518265 6.797219 7.532113 7.253753 31 H 6.229202 6.535209 7.841729 8.598117 8.296377 32 H 5.929765 6.434711 7.535731 7.930693 7.423629 33 H 4.392988 4.796408 5.598682 5.775045 5.307816 34 H 2.636855 2.497363 3.335058 3.890024 3.853253 35 H 6.391590 6.369447 7.701796 8.759645 8.730010 36 H 6.387166 5.928843 7.089558 8.379354 8.680129 37 H 5.313177 3.914364 3.409606 4.590279 5.797543 38 H 4.605320 3.444285 2.167391 2.663714 4.017901 39 H 2.163834 2.758771 4.121586 4.877171 4.619200 40 H 3.422382 4.663934 5.841485 6.097561 5.307568 41 H 3.929742 5.387109 6.143736 5.802926 4.608592 42 H 3.439717 4.650584 4.850739 4.022455 2.670931 11 12 13 14 15 11 H 0.000000 12 H 2.471517 0.000000 13 C 4.593780 2.658505 0.000000 14 C 5.804154 4.017837 1.364685 0.000000 15 C 6.156471 4.840635 2.422260 1.423823 0.000000 16 C 5.391277 4.624671 2.838810 2.474662 1.430837 17 C 6.369447 5.928843 4.259091 3.755995 2.458098 18 C 7.701796 7.089558 5.080179 4.232575 2.813253 19 C 8.197728 7.198522 4.843472 3.712481 2.422260 20 C 7.554157 6.234633 3.712481 2.461220 1.423823 21 H 8.219798 6.656485 4.021884 2.661610 2.164652 22 H 9.268268 8.234683 5.809966 4.595950 3.414784 23 C 8.759645 8.379354 6.486832 5.660818 4.243264 24 C 8.730010 8.680129 7.110757 6.486050 5.097049 25 C 7.653054 7.804485 6.578335 6.207666 4.934108 26 C 6.391590 6.387166 5.196999 4.949151 3.787302 27 C 5.558769 5.792102 5.137024 5.234598 4.365084 28 C 6.133369 6.730949 6.404911 6.586250 5.742261 29 C 7.392208 8.060843 7.556028 7.571881 6.551975 30 C 8.055580 8.516367 7.618700 7.401469 6.207717 31 H 9.086421 9.591457 8.632540 8.338370 7.085826 32 H 8.000060 8.851962 8.532491 8.609956 7.623417 33 H 5.823863 6.596311 6.655949 7.026125 6.360404 34 H 4.703775 4.770801 4.292987 4.593970 3.979148 35 H 9.682500 9.736987 8.197728 7.554157 6.156471 36 H 9.736987 9.249342 7.198522 6.234633 4.840635 37 H 6.709143 4.714589 2.137173 1.087192 2.164652 38 H 4.709657 2.396201 1.087119 2.137027 3.414784 39 H 5.554243 5.939981 5.068951 4.987883 3.979148 40 H 5.906956 7.156525 7.036137 7.221503 6.360404 41 H 4.747350 6.714093 7.520778 8.125379 7.623417 42 H 2.425633 4.721007 6.228546 7.174414 7.085826 16 17 18 19 20 16 C 0.000000 17 C 1.455111 0.000000 18 C 2.467811 1.423540 0.000000 19 C 2.838810 2.469815 1.424064 0.000000 20 C 2.474662 2.830166 2.417476 1.364685 0.000000 21 H 3.447835 3.914364 3.409606 2.137173 1.087192 22 H 3.923357 3.444285 2.167391 1.087119 2.137027 23 C 3.782741 2.475684 1.430649 2.463904 3.710739 24 C 4.307249 2.859684 2.434312 3.714703 4.840458 25 C 3.857469 2.496026 2.826771 4.238156 5.072939 26 C 2.580917 1.457726 2.456210 3.754803 4.241172 27 C 3.076520 2.529015 3.760157 4.926786 5.139031 28 C 4.454119 3.793484 4.880698 6.142335 6.466854 29 C 5.286011 4.300505 5.085586 6.457375 7.044793 30 C 5.038643 3.791941 4.238268 5.641977 6.446316 31 H 5.978703 4.650584 4.850739 6.228546 7.174414 32 H 6.349684 5.387109 6.143736 7.520778 8.125379 33 H 5.095730 4.663934 5.841485 7.036137 7.221503 34 H 2.762184 2.758771 4.121586 5.068951 4.987883 35 H 5.391277 3.945923 3.425451 4.593780 5.804154 36 H 4.624671 3.444062 2.166374 2.658505 4.017837 37 H 3.447835 4.601100 4.829336 4.021884 2.661610 38 H 3.923357 5.334540 6.135028 5.809966 4.595950 39 H 2.762184 2.497363 3.335058 4.292987 4.593970 40 H 5.095730 4.796408 5.598682 6.655949 7.026125 41 H 6.349684 6.434711 7.535731 8.532491 8.609956 42 H 5.978703 6.535209 7.841729 8.632540 8.338370 21 22 23 24 25 21 H 0.000000 22 H 2.480863 0.000000 23 C 4.590279 2.663714 0.000000 24 C 5.797543 4.017901 1.361533 0.000000 25 C 6.117963 4.833063 2.419311 1.428968 0.000000 26 C 5.313177 4.605320 2.826806 2.473853 1.431799 27 C 6.171995 5.855859 4.225737 3.739743 2.431215 28 C 7.501452 6.996364 5.041840 4.223648 2.800657 29 C 8.097697 7.160592 4.841781 3.732837 2.434494 30 C 7.491174 6.207620 3.704209 2.468163 1.415830 31 H 8.191843 6.645166 4.022455 2.670931 2.156715 32 H 9.173732 8.191872 5.802926 4.608592 3.420645 33 H 8.223336 7.934707 6.097561 5.307568 3.886614 34 H 5.953894 6.083715 4.877171 4.619200 3.416118 35 H 6.709143 4.709657 2.133281 1.087314 2.173436 36 H 4.714589 2.396201 1.087375 2.131562 3.411258 37 H 2.401048 4.721934 6.226707 7.181566 7.044054 38 H 4.721934 6.727310 7.547377 8.181349 7.624135 39 H 5.603557 5.139334 3.890024 3.853253 3.322922 40 H 8.018103 7.407987 5.775045 5.307816 4.637805 41 H 9.560982 9.422213 7.930693 7.423629 6.451818 42 H 9.179012 9.652359 8.598117 8.296377 7.183889 26 27 28 29 30 26 C 0.000000 27 C 1.417368 0.000000 28 C 2.444922 1.381384 0.000000 29 C 2.843179 2.422643 1.408157 0.000000 30 C 2.464098 2.786014 2.405269 1.379142 0.000000 31 H 3.439717 3.873301 3.398090 2.145898 1.087664 32 H 3.929742 3.405171 2.169592 1.086671 2.144635 33 H 3.422382 2.136705 1.086638 2.166298 3.389484 34 H 2.163834 1.082615 2.127888 3.396467 3.867673 35 H 3.451776 4.599239 4.840074 4.057544 2.684227 36 H 3.912822 5.307374 6.096297 5.805311 4.586885 37 H 5.858846 6.219565 7.567717 8.517164 8.281465 38 H 6.229475 6.059179 7.267206 8.480623 8.623357 39 H 2.636855 3.215222 4.131393 4.549307 4.206481 40 H 4.392988 4.524162 4.801720 4.949267 4.874883 41 H 5.929765 5.472682 5.505493 5.982759 6.435229 42 H 6.229202 5.447681 5.690202 6.655318 7.332009 31 32 33 34 35 31 H 0.000000 32 H 2.480081 0.000000 33 H 4.297237 2.499244 0.000000 34 H 4.954638 4.288554 2.439856 0.000000 35 H 2.425633 4.747350 5.906956 5.554243 0.000000 36 H 4.721007 6.714093 7.156525 5.939981 2.471517 37 H 9.179012 9.560982 8.018103 5.603557 8.219798 38 H 9.652359 9.422213 7.407987 5.139334 9.268268 39 H 4.986055 5.489873 4.881243 3.464702 4.703775 40 H 5.431616 5.532619 5.316441 4.881243 5.823863 41 H 7.102720 6.332221 5.532619 5.489873 8.000060 42 H 8.226333 7.102720 5.431616 4.986055 9.086421 36 37 38 39 40 36 H 0.000000 37 H 6.656485 0.000000 38 H 8.234683 2.480863 0.000000 39 H 4.770801 5.953894 6.083715 0.000000 40 H 6.596311 8.223336 7.934707 2.439856 0.000000 41 H 8.851962 9.173732 8.191872 4.288554 2.499244 42 H 9.591457 8.191843 6.645166 4.954638 4.297237 41 42 41 H 0.000000 42 H 2.480081 0.000000 Stoichiometry C26H16 Framework group C2[C2(CC),X(C24H16)] Deg. of freedom 60 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 2.856660 -1.168524 2 6 0 -0.495838 3.177285 -2.455350 3 6 0 -1.397349 2.354787 -3.097851 4 6 0 -1.848386 1.188338 -2.450651 5 6 0 -1.349886 0.835089 -1.211726 6 6 0 -0.379445 1.624614 -0.545521 7 6 0 0.157461 1.289208 0.767566 8 6 0 0.772439 2.342510 1.501611 9 6 0 1.136522 3.561665 0.847500 10 6 0 0.816729 3.788216 -0.456410 11 1 0 1.110048 4.712271 -0.948689 12 1 0 1.671228 4.312143 1.424783 13 6 0 0.978572 2.215221 2.904916 14 6 0 0.509410 1.120225 3.570675 15 6 0 0.000000 0.000000 2.854524 16 6 0 0.000000 0.000000 1.423688 17 6 0 -0.157461 -1.289208 0.767566 18 6 0 -0.772439 -2.342510 1.501611 19 6 0 -0.978572 -2.215221 2.904916 20 6 0 -0.509410 -1.120225 3.570675 21 1 0 -0.550753 -1.066738 4.655763 22 1 0 -1.433725 -3.042796 3.443230 23 6 0 -1.136522 -3.561665 0.847500 24 6 0 -0.816729 -3.788216 -0.456410 25 6 0 0.000000 -2.856660 -1.168524 26 6 0 0.379445 -1.624614 -0.545521 27 6 0 1.349886 -0.835089 -1.211726 28 6 0 1.848386 -1.188338 -2.450651 29 6 0 1.397349 -2.354787 -3.097851 30 6 0 0.495838 -3.177285 -2.455350 31 1 0 0.175541 -4.109419 -2.915292 32 1 0 1.779229 -2.618893 -4.080332 33 1 0 2.598479 -0.560398 -2.923763 34 1 0 1.731479 0.054964 -0.727735 35 1 0 -1.110048 -4.712271 -0.948689 36 1 0 -1.671228 -4.312143 1.424783 37 1 0 0.550753 1.066738 4.655763 38 1 0 1.433725 3.042796 3.443230 39 1 0 -1.731479 -0.054964 -0.727735 40 1 0 -2.598479 0.560398 -2.923763 41 1 0 -1.779229 2.618893 -4.080332 42 1 0 -0.175541 4.109419 -2.915292 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2865283 0.2386933 0.1545899 Standard basis: 6-31G(d) (6D, 7F) There are 214 symmetry adapted cartesian basis functions of A symmetry. There are 208 symmetry adapted cartesian basis functions of B symmetry. There are 214 symmetry adapted basis functions of A symmetry. There are 208 symmetry adapted basis functions of B symmetry. 422 basis functions, 792 primitive gaussians, 422 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2120.0489635237 Hartrees. NAtoms= 42 NActive= 42 NUniq= 22 SFac= 3.64D+00 NAtFMM= 60 NAOKFM=F Big=F 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= 422 RedAO= T EigKep= 1.38D-04 NBF= 214 208 NBsUse= 422 1.00D-06 EigRej= -1.00D+00 NBFU= 214 208 Initial guess from the checkpoint file: "/scratch/webmo-13362/385220/Gau-12935.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 0.001558 Ang= 0.18 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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= 0 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) = -1000.44292702 A.U. after 12 cycles NFock= 12 Conv=0.42D-08 -V/T= 2.0098 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000786669 -0.000219899 -0.000274174 2 6 0.000025896 0.000325145 0.000328192 3 6 -0.000329183 0.000022262 0.000049221 4 6 0.000140967 -0.000096399 -0.000179681 5 6 0.000495736 0.000075927 0.000123704 6 6 -0.000141366 0.000072783 0.000736666 7 6 -0.000807806 0.000200843 -0.000793486 8 6 0.001136228 -0.000467850 0.000356405 9 6 -0.000615122 0.000239388 0.000745158 10 6 -0.000422206 0.000280316 -0.000652019 11 1 0.000079927 -0.000185979 0.000094623 12 1 0.000035822 -0.000186929 -0.000067273 13 6 0.000240318 0.000349508 -0.000539402 14 6 -0.000706933 0.000117742 -0.000036192 15 6 0.000022124 -0.000373817 0.001011683 16 6 -0.000025582 0.000432239 -0.001169794 17 6 0.000773749 0.000374600 -0.000763869 18 6 -0.001114913 0.000107696 0.000618299 19 6 -0.000265833 0.000081598 -0.000627326 20 6 0.000703272 -0.000055895 -0.000131190 21 1 -0.000061425 -0.000010129 0.000031843 22 1 0.000047989 0.000083078 0.000149049 23 6 0.000639866 -0.000657471 0.000386324 24 6 0.000392785 0.000216786 -0.000693316 25 6 -0.000793429 0.000334107 -0.000034914 26 6 0.000168550 -0.000532091 0.000506387 27 6 -0.000491640 -0.000145140 0.000063612 28 6 -0.000146390 0.000188029 -0.000068301 29 6 0.000330483 -0.000044227 0.000010227 30 6 -0.000017871 -0.000460736 0.000038766 31 1 0.000006142 0.000094224 0.000056113 32 1 -0.000050537 0.000010276 -0.000048373 33 1 0.000069312 -0.000094189 -0.000023106 34 1 0.000306434 0.000009892 0.000256532 35 1 -0.000073576 0.000078678 0.000195771 36 1 -0.000035722 0.000185252 0.000071812 37 1 0.000062742 -0.000012127 0.000028389 38 1 -0.000043396 -0.000160683 0.000060978 39 1 -0.000296449 -0.000178605 0.000200066 40 1 -0.000068803 0.000085602 0.000046347 41 1 0.000048488 0.000024350 -0.000045338 42 1 -0.000005318 -0.000108153 -0.000018415 ------------------------------------------------------------------- Cartesian Forces: Max 0.001169794 RMS 0.000383385 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000866736 RMS 0.000175659 Search for a local minimum. Step number 7 out of a maximum of 252 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 4 3 5 6 7 DE= -3.43D-04 DEPred=-3.09D-04 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 9.15D-02 DXNew= 7.8063D-01 2.7452D-01 Trust test= 1.11D+00 RLast= 9.15D-02 DXMaxT set to 4.64D-01 ITU= 1 1 0 -1 1 1 0 Eigenvalues --- 0.02208 0.02654 0.02685 0.02699 0.02704 Eigenvalues --- 0.02757 0.02772 0.02783 0.02799 0.02802 Eigenvalues --- 0.02806 0.02806 0.02826 0.02826 0.02836 Eigenvalues --- 0.02841 0.02845 0.02846 0.02854 0.02855 Eigenvalues --- 0.02872 0.02878 0.02885 0.02885 0.02887 Eigenvalues --- 0.02889 0.02890 0.02891 0.02895 0.02897 Eigenvalues --- 0.02902 0.02904 0.02904 0.02906 0.02912 Eigenvalues --- 0.02913 0.02945 0.02948 0.08690 0.15603 Eigenvalues --- 0.15931 0.15938 0.15948 0.15971 0.15986 Eigenvalues --- 0.15988 0.15989 0.15991 0.15994 0.15995 Eigenvalues --- 0.15996 0.15999 0.16000 0.16012 0.16070 Eigenvalues --- 0.21993 0.21995 0.22301 0.22421 0.22448 Eigenvalues --- 0.22587 0.22655 0.22751 0.23677 0.23893 Eigenvalues --- 0.23965 0.24232 0.24252 0.24553 0.24570 Eigenvalues --- 0.24628 0.24771 0.32342 0.33162 0.33162 Eigenvalues --- 0.33162 0.33165 0.33168 0.33172 0.33175 Eigenvalues --- 0.33187 0.33193 0.33209 0.33216 0.33240 Eigenvalues --- 0.33247 0.33616 0.34302 0.34565 0.44231 Eigenvalues --- 0.45467 0.46098 0.46956 0.47727 0.49703 Eigenvalues --- 0.49805 0.50094 0.50241 0.50744 0.51149 Eigenvalues --- 0.53459 0.53832 0.54743 0.55064 0.55310 Eigenvalues --- 0.55478 0.55509 0.55973 0.55976 0.56175 Eigenvalues --- 0.56338 0.56338 0.56344 0.57275 0.57284 Eigenvalues --- 0.57362 0.57385 0.57391 0.57919 0.78099 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-1.55139553D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.13056 -0.13056 Iteration 1 RMS(Cart)= 0.00985429 RMS(Int)= 0.00001758 Iteration 2 RMS(Cart)= 0.00003561 RMS(Int)= 0.00000205 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000205 ClnCor: largest displacement from symmetrization is 9.36D-12 for atom 39. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67553 0.00022 0.00031 0.00020 0.00051 2.67605 R2 2.70571 -0.00029 0.00006 -0.00079 -0.00073 2.70498 R3 2.70036 0.00039 0.00057 0.00055 0.00112 2.70148 R4 2.60620 -0.00022 0.00036 -0.00081 -0.00044 2.60576 R5 2.05539 -0.00001 -0.00041 0.00028 -0.00014 2.05525 R6 2.66103 0.00013 0.00044 -0.00003 0.00042 2.66145 R7 2.05351 -0.00004 -0.00039 0.00014 -0.00024 2.05327 R8 2.61044 -0.00002 0.00023 -0.00031 -0.00008 2.61036 R9 2.05345 -0.00003 -0.00043 0.00023 -0.00020 2.05325 R10 2.67844 0.00031 0.00018 0.00048 0.00066 2.67910 R11 2.04585 -0.00036 -0.00014 -0.00103 -0.00117 2.04468 R12 2.75470 0.00087 -0.00001 0.00188 0.00187 2.75657 R13 2.69010 -0.00062 -0.00018 -0.00155 -0.00173 2.68837 R14 2.74976 0.00020 -0.00032 0.00033 0.00001 2.74977 R15 2.70353 0.00058 0.00050 0.00095 0.00144 2.70498 R16 2.69109 0.00035 0.00056 0.00052 0.00108 2.69217 R17 2.57293 -0.00045 0.00039 -0.00128 -0.00089 2.57203 R18 2.05484 -0.00002 -0.00043 0.00024 -0.00019 2.05465 R19 2.05473 -0.00003 -0.00042 0.00022 -0.00020 2.05453 R20 2.57888 -0.00030 0.00052 -0.00090 -0.00038 2.57850 R21 2.05436 -0.00002 -0.00043 0.00024 -0.00019 2.05417 R22 2.69064 0.00043 0.00051 0.00066 0.00118 2.69181 R23 2.05450 -0.00003 -0.00043 0.00022 -0.00021 2.05428 R24 2.70389 -0.00068 -0.00019 -0.00175 -0.00194 2.70195 R25 2.69064 0.00043 0.00051 0.00066 0.00118 2.69181 R26 2.74976 0.00020 -0.00032 0.00033 0.00001 2.74977 R27 2.69010 -0.00062 -0.00018 -0.00155 -0.00173 2.68837 R28 2.75470 0.00087 -0.00001 0.00188 0.00187 2.75657 R29 2.69109 0.00035 0.00056 0.00052 0.00108 2.69217 R30 2.70353 0.00058 0.00050 0.00095 0.00144 2.70498 R31 2.57888 -0.00030 0.00052 -0.00090 -0.00038 2.57850 R32 2.05436 -0.00002 -0.00043 0.00024 -0.00019 2.05417 R33 2.05450 -0.00003 -0.00043 0.00022 -0.00021 2.05428 R34 2.57293 -0.00045 0.00039 -0.00128 -0.00089 2.57203 R35 2.05484 -0.00002 -0.00043 0.00024 -0.00019 2.05465 R36 2.70036 0.00039 0.00057 0.00055 0.00112 2.70148 R37 2.05473 -0.00003 -0.00042 0.00022 -0.00020 2.05453 R38 2.70571 -0.00029 0.00006 -0.00079 -0.00073 2.70498 R39 2.67553 0.00022 0.00031 0.00020 0.00051 2.67605 R40 2.67844 0.00031 0.00018 0.00048 0.00066 2.67910 R41 2.61044 -0.00002 0.00023 -0.00031 -0.00008 2.61036 R42 2.04585 -0.00036 -0.00014 -0.00103 -0.00117 2.04468 R43 2.66103 0.00013 0.00044 -0.00003 0.00042 2.66145 R44 2.05345 -0.00003 -0.00043 0.00023 -0.00020 2.05325 R45 2.60620 -0.00022 0.00036 -0.00081 -0.00044 2.60576 R46 2.05351 -0.00004 -0.00039 0.00014 -0.00024 2.05327 R47 2.05539 -0.00001 -0.00041 0.00028 -0.00014 2.05525 A1 2.09154 0.00016 -0.00044 0.00092 0.00048 2.09202 A2 2.10072 -0.00030 0.00051 -0.00178 -0.00127 2.09945 A3 2.08931 0.00014 -0.00011 0.00086 0.00074 2.09005 A4 2.11448 -0.00004 0.00001 -0.00022 -0.00022 2.11426 A5 2.06609 -0.00001 -0.00048 0.00020 -0.00028 2.06580 A6 2.10203 0.00005 0.00047 0.00009 0.00056 2.10259 A7 2.08205 -0.00002 0.00015 -0.00013 0.00002 2.08207 A8 2.10131 0.00006 0.00003 0.00048 0.00051 2.10181 A9 2.09937 -0.00004 -0.00016 -0.00031 -0.00047 2.09890 A10 2.10418 0.00005 0.00002 0.00032 0.00033 2.10451 A11 2.09402 -0.00011 0.00005 -0.00088 -0.00083 2.09319 A12 2.08497 0.00006 -0.00006 0.00055 0.00049 2.08546 A13 2.12491 -0.00004 -0.00047 0.00013 -0.00035 2.12456 A14 2.07601 0.00001 0.00084 -0.00036 0.00049 2.07650 A15 2.08192 0.00003 -0.00037 0.00024 -0.00013 2.08179 A16 2.04457 -0.00011 0.00081 -0.00063 0.00018 2.04475 A17 2.08556 -0.00024 -0.00037 -0.00097 -0.00134 2.08422 A18 2.15006 0.00035 -0.00049 0.00159 0.00110 2.15116 A19 2.04132 0.00005 0.00082 0.00036 0.00117 2.04249 A20 2.17751 0.00003 -0.00101 0.00057 -0.00044 2.17706 A21 2.05986 -0.00008 0.00004 -0.00084 -0.00079 2.05906 A22 2.09985 0.00009 -0.00056 0.00058 0.00002 2.09987 A23 2.09963 0.00007 -0.00030 0.00037 0.00007 2.09970 A24 2.08275 -0.00016 0.00083 -0.00097 -0.00014 2.08261 A25 2.11751 -0.00007 -0.00011 -0.00056 -0.00067 2.11685 A26 2.06071 -0.00004 -0.00056 -0.00004 -0.00059 2.06012 A27 2.10492 0.00012 0.00067 0.00061 0.00128 2.10619 A28 2.09789 0.00003 0.00018 0.00015 0.00032 2.09821 A29 2.07440 -0.00015 -0.00057 -0.00075 -0.00132 2.07308 A30 2.10788 0.00012 0.00042 0.00085 0.00127 2.10915 A31 2.09751 -0.00005 0.00009 -0.00014 -0.00006 2.09745 A32 2.07204 -0.00007 -0.00055 -0.00036 -0.00091 2.07113 A33 2.10969 0.00013 0.00046 0.00067 0.00113 2.11082 A34 2.10472 -0.00008 -0.00006 -0.00040 -0.00046 2.10426 A35 2.10983 0.00011 0.00058 0.00044 0.00102 2.11085 A36 2.06792 -0.00002 -0.00051 -0.00007 -0.00058 2.06734 A37 2.09784 -0.00004 -0.00053 -0.00016 -0.00069 2.09714 A38 2.08751 0.00008 0.00106 0.00033 0.00138 2.08890 A39 2.09784 -0.00004 -0.00053 -0.00016 -0.00069 2.09714 A40 2.03858 0.00015 0.00055 0.00036 0.00091 2.03949 A41 2.20603 -0.00029 -0.00110 -0.00073 -0.00183 2.20420 A42 2.03858 0.00015 0.00055 0.00036 0.00091 2.03949 A43 2.05986 -0.00008 0.00004 -0.00084 -0.00079 2.05906 A44 2.17751 0.00003 -0.00101 0.00057 -0.00044 2.17706 A45 2.04132 0.00005 0.00082 0.00036 0.00117 2.04249 A46 2.09963 0.00007 -0.00030 0.00037 0.00007 2.09970 A47 2.09985 0.00009 -0.00056 0.00058 0.00002 2.09987 A48 2.08275 -0.00016 0.00083 -0.00097 -0.00014 2.08261 A49 2.09751 -0.00005 0.00009 -0.00014 -0.00006 2.09745 A50 2.07204 -0.00007 -0.00055 -0.00036 -0.00091 2.07113 A51 2.10969 0.00013 0.00046 0.00067 0.00113 2.11082 A52 2.10472 -0.00008 -0.00006 -0.00040 -0.00046 2.10426 A53 2.06792 -0.00002 -0.00051 -0.00007 -0.00058 2.06734 A54 2.10983 0.00011 0.00058 0.00044 0.00102 2.11085 A55 2.11751 -0.00007 -0.00011 -0.00056 -0.00067 2.11685 A56 2.06071 -0.00004 -0.00056 -0.00004 -0.00059 2.06012 A57 2.10492 0.00012 0.00067 0.00061 0.00128 2.10619 A58 2.09789 0.00003 0.00018 0.00015 0.00032 2.09821 A59 2.10788 0.00012 0.00042 0.00085 0.00127 2.10915 A60 2.07440 -0.00015 -0.00057 -0.00075 -0.00132 2.07308 A61 2.08931 0.00014 -0.00011 0.00086 0.00074 2.09005 A62 2.10072 -0.00030 0.00051 -0.00178 -0.00127 2.09945 A63 2.09154 0.00016 -0.00044 0.00092 0.00048 2.09202 A64 2.08556 -0.00024 -0.00037 -0.00097 -0.00134 2.08422 A65 2.15006 0.00035 -0.00049 0.00159 0.00110 2.15116 A66 2.04457 -0.00011 0.00081 -0.00063 0.00018 2.04475 A67 2.12491 -0.00004 -0.00047 0.00013 -0.00035 2.12456 A68 2.08192 0.00003 -0.00037 0.00024 -0.00013 2.08179 A69 2.07601 0.00001 0.00084 -0.00036 0.00049 2.07650 A70 2.10418 0.00005 0.00002 0.00032 0.00033 2.10451 A71 2.08497 0.00006 -0.00006 0.00055 0.00049 2.08546 A72 2.09402 -0.00011 0.00005 -0.00088 -0.00083 2.09319 A73 2.08205 -0.00002 0.00015 -0.00013 0.00002 2.08207 A74 2.09937 -0.00004 -0.00016 -0.00031 -0.00047 2.09890 A75 2.10131 0.00006 0.00003 0.00048 0.00051 2.10181 A76 2.11448 -0.00004 0.00001 -0.00022 -0.00022 2.11426 A77 2.06609 -0.00001 -0.00048 0.00020 -0.00028 2.06580 A78 2.10203 0.00005 0.00047 0.00009 0.00056 2.10259 D1 0.05922 -0.00003 0.00004 -0.00146 -0.00141 0.05781 D2 -3.11920 0.00002 -0.00001 0.00060 0.00059 -3.11861 D3 -3.02119 -0.00002 0.00091 -0.00141 -0.00050 -3.02169 D4 0.08357 0.00003 0.00085 0.00065 0.00150 0.08508 D5 -0.10266 0.00009 0.00067 0.00425 0.00492 -0.09774 D6 3.11943 0.00011 0.00135 0.00434 0.00569 3.12512 D7 2.97816 0.00007 -0.00016 0.00410 0.00394 2.98210 D8 -0.08294 0.00009 0.00051 0.00420 0.00471 -0.07823 D9 2.98062 -0.00004 -0.00138 -0.00172 -0.00310 2.97752 D10 -0.07827 -0.00013 -0.00176 -0.00522 -0.00698 -0.08525 D11 -0.09987 -0.00004 -0.00051 -0.00167 -0.00218 -0.10205 D12 3.12442 -0.00012 -0.00089 -0.00517 -0.00606 3.11836 D13 0.01936 -0.00003 -0.00046 -0.00168 -0.00214 0.01722 D14 3.12854 -0.00001 0.00005 -0.00025 -0.00019 3.12835 D15 -3.08464 -0.00008 -0.00038 -0.00379 -0.00417 -3.08881 D16 0.02454 -0.00005 0.00013 -0.00235 -0.00222 0.02232 D17 -0.05176 0.00005 0.00006 0.00199 0.00204 -0.04972 D18 3.08442 0.00000 0.00023 0.00046 0.00069 3.08511 D19 3.12221 0.00002 -0.00046 0.00054 0.00008 3.12229 D20 -0.02480 -0.00003 -0.00028 -0.00099 -0.00127 -0.02607 D21 0.00440 0.00002 0.00076 0.00096 0.00171 0.00611 D22 3.11749 0.00002 0.00092 0.00136 0.00229 3.11978 D23 -3.13181 0.00006 0.00058 0.00248 0.00306 -3.12875 D24 -0.01871 0.00006 0.00074 0.00289 0.00363 -0.01508 D25 0.07214 -0.00009 -0.00108 -0.00406 -0.00513 0.06701 D26 3.13001 -0.00014 -0.00177 -0.00428 -0.00606 3.12395 D27 -3.04086 -0.00009 -0.00126 -0.00445 -0.00572 -3.04658 D28 0.01700 -0.00014 -0.00196 -0.00468 -0.00664 0.01036 D29 0.25870 -0.00004 0.00031 -0.00345 -0.00313 0.25557 D30 -2.98708 -0.00006 -0.00156 -0.00240 -0.00396 -2.99104 D31 -2.79728 0.00000 0.00098 -0.00324 -0.00226 -2.79955 D32 0.24011 -0.00002 -0.00090 -0.00219 -0.00309 0.23702 D33 -0.26306 -0.00004 -0.00096 0.00018 -0.00078 -0.26384 D34 2.83121 -0.00005 -0.00173 -0.00020 -0.00193 2.82928 D35 2.97548 -0.00003 0.00085 -0.00088 -0.00003 2.97545 D36 -0.21344 -0.00004 0.00008 -0.00126 -0.00117 -0.21462 D37 -2.64210 0.00015 0.00252 0.00122 0.00373 -2.63837 D38 0.49949 0.00015 0.00252 0.00122 0.00373 0.50323 D39 0.39428 0.00014 0.00066 0.00235 0.00301 0.39729 D40 -2.74731 0.00014 0.00066 0.00235 0.00301 -2.74430 D41 0.08844 0.00007 0.00084 0.00226 0.00310 0.09155 D42 -3.06266 0.00013 0.00088 0.00438 0.00526 -3.05740 D43 -3.00628 0.00007 0.00163 0.00259 0.00423 -3.00205 D44 0.12581 0.00014 0.00167 0.00472 0.00639 0.13220 D45 -0.07498 -0.00001 -0.00041 -0.00030 -0.00072 -0.07569 D46 -3.12199 -0.00006 -0.00047 -0.00232 -0.00279 -3.12478 D47 3.01975 -0.00002 -0.00121 -0.00063 -0.00185 3.01790 D48 -0.02726 -0.00006 -0.00127 -0.00265 -0.00393 -0.03119 D49 0.09935 -0.00001 -0.00017 -0.00150 -0.00167 0.09767 D50 -3.12656 0.00007 0.00017 0.00199 0.00216 -3.12439 D51 -3.03250 -0.00007 -0.00020 -0.00368 -0.00388 -3.03638 D52 0.02478 0.00000 0.00015 -0.00019 -0.00004 0.02474 D53 0.17380 0.00005 0.00018 0.00099 0.00117 0.17498 D54 -3.00906 0.00001 0.00030 0.00005 0.00036 -3.00870 D55 -3.06443 0.00009 0.00019 0.00299 0.00318 -3.06125 D56 0.03589 0.00005 0.00031 0.00206 0.00237 0.03826 D57 0.02230 0.00000 0.00037 0.00005 0.00042 0.02272 D58 -3.11929 0.00000 0.00037 0.00005 0.00042 -3.11887 D59 -3.07900 0.00003 0.00022 0.00095 0.00118 -3.07782 D60 0.06259 0.00003 0.00022 0.00095 0.00118 0.06377 D61 -0.30525 -0.00009 -0.00078 -0.00180 -0.00259 -0.30784 D62 2.83634 -0.00009 -0.00078 -0.00180 -0.00259 2.83375 D63 2.83634 -0.00009 -0.00078 -0.00180 -0.00259 2.83375 D64 -0.30525 -0.00009 -0.00078 -0.00180 -0.00259 -0.30784 D65 -3.11929 0.00000 0.00037 0.00005 0.00042 -3.11887 D66 0.06259 0.00003 0.00022 0.00095 0.00118 0.06377 D67 0.02230 0.00000 0.00037 0.00005 0.00042 0.02272 D68 -3.07900 0.00003 0.00022 0.00095 0.00118 -3.07782 D69 -2.74731 0.00014 0.00066 0.00235 0.00301 -2.74430 D70 0.49949 0.00015 0.00252 0.00122 0.00373 0.50323 D71 0.39428 0.00014 0.00066 0.00235 0.00301 0.39729 D72 -2.64210 0.00015 0.00252 0.00122 0.00373 -2.63837 D73 -0.21344 -0.00004 0.00008 -0.00126 -0.00117 -0.21462 D74 2.97548 -0.00003 0.00085 -0.00088 -0.00003 2.97545 D75 2.83121 -0.00005 -0.00173 -0.00020 -0.00193 2.82928 D76 -0.26306 -0.00004 -0.00096 0.00018 -0.00078 -0.26384 D77 -2.98708 -0.00006 -0.00156 -0.00240 -0.00396 -2.99104 D78 0.24011 -0.00002 -0.00090 -0.00219 -0.00309 0.23702 D79 0.25870 -0.00004 0.00031 -0.00345 -0.00313 0.25557 D80 -2.79728 0.00000 0.00098 -0.00324 -0.00226 -2.79955 D81 -0.07498 -0.00001 -0.00041 -0.00030 -0.00072 -0.07569 D82 -3.12199 -0.00006 -0.00047 -0.00232 -0.00279 -3.12478 D83 3.01975 -0.00002 -0.00121 -0.00063 -0.00185 3.01790 D84 -0.02726 -0.00006 -0.00127 -0.00265 -0.00393 -0.03119 D85 0.08844 0.00007 0.00084 0.00226 0.00310 0.09155 D86 -3.06266 0.00013 0.00088 0.00438 0.00526 -3.05740 D87 -3.00628 0.00007 0.00163 0.00259 0.00423 -3.00205 D88 0.12581 0.00014 0.00167 0.00472 0.00639 0.13220 D89 0.17380 0.00005 0.00018 0.00099 0.00117 0.17498 D90 -3.00906 0.00001 0.00030 0.00005 0.00036 -3.00870 D91 -3.06443 0.00009 0.00019 0.00299 0.00318 -3.06125 D92 0.03589 0.00005 0.00031 0.00206 0.00237 0.03826 D93 0.09935 -0.00001 -0.00017 -0.00150 -0.00167 0.09767 D94 -3.12656 0.00007 0.00017 0.00199 0.00216 -3.12439 D95 -3.03250 -0.00007 -0.00020 -0.00368 -0.00388 -3.03638 D96 0.02478 0.00000 0.00015 -0.00019 -0.00004 0.02474 D97 -0.09987 -0.00004 -0.00051 -0.00167 -0.00218 -0.10205 D98 2.98062 -0.00004 -0.00138 -0.00172 -0.00310 2.97752 D99 3.12442 -0.00012 -0.00089 -0.00517 -0.00606 3.11836 D100 -0.07827 -0.00013 -0.00176 -0.00522 -0.00698 -0.08525 D101 -0.08294 0.00009 0.00051 0.00420 0.00471 -0.07823 D102 2.97816 0.00007 -0.00016 0.00410 0.00394 2.98210 D103 3.11943 0.00011 0.00135 0.00434 0.00569 3.12512 D104 -0.10266 0.00009 0.00067 0.00425 0.00492 -0.09774 D105 -3.02119 -0.00002 0.00091 -0.00141 -0.00050 -3.02169 D106 0.08357 0.00003 0.00085 0.00065 0.00150 0.08508 D107 0.05922 -0.00003 0.00004 -0.00146 -0.00141 0.05781 D108 -3.11920 0.00002 -0.00001 0.00060 0.00059 -3.11861 D109 3.13001 -0.00014 -0.00177 -0.00428 -0.00606 3.12395 D110 0.01700 -0.00014 -0.00196 -0.00468 -0.00664 0.01036 D111 0.07214 -0.00009 -0.00108 -0.00406 -0.00513 0.06701 D112 -3.04086 -0.00009 -0.00126 -0.00445 -0.00572 -3.04658 D113 0.00440 0.00002 0.00076 0.00096 0.00171 0.00611 D114 -3.13181 0.00006 0.00058 0.00248 0.00306 -3.12875 D115 3.11749 0.00002 0.00092 0.00136 0.00229 3.11978 D116 -0.01871 0.00006 0.00074 0.00289 0.00363 -0.01508 D117 -0.05176 0.00005 0.00006 0.00199 0.00204 -0.04972 D118 3.12221 0.00002 -0.00046 0.00054 0.00008 3.12229 D119 3.08442 0.00000 0.00023 0.00046 0.00069 3.08511 D120 -0.02480 -0.00003 -0.00028 -0.00099 -0.00127 -0.02607 D121 0.01936 -0.00003 -0.00046 -0.00168 -0.00214 0.01722 D122 -3.08464 -0.00008 -0.00038 -0.00379 -0.00417 -3.08881 D123 3.12854 -0.00001 0.00005 -0.00025 -0.00019 3.12835 D124 0.02454 -0.00005 0.00013 -0.00235 -0.00222 0.02232 Item Value Threshold Converged? Maximum Force 0.000867 0.000450 NO RMS Force 0.000176 0.000300 YES Maximum Displacement 0.056842 0.001800 NO RMS Displacement 0.009860 0.001200 NO Predicted change in Energy=-2.434732D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.140231 0.118719 0.119386 2 6 0 -0.116389 0.237322 1.530312 3 6 0 1.075328 0.324401 2.218510 4 6 0 2.287431 0.315677 1.501395 5 6 0 2.290675 0.162259 0.128603 6 6 0 1.088248 0.016299 -0.608140 7 6 0 1.051709 -0.126316 -2.059407 8 6 0 -0.181931 0.162320 -2.706460 9 6 0 -1.391683 0.255310 -1.946991 10 6 0 -1.381013 0.177019 -0.588224 11 1 0 -2.305862 0.232596 -0.019378 12 1 0 -2.324474 0.397988 -2.487091 13 6 0 -0.215959 0.419755 -4.107228 14 6 0 0.944742 0.478470 -4.822169 15 6 0 2.178721 0.077727 -4.234169 16 6 0 2.208045 -0.417736 -2.893268 17 6 0 3.391342 -1.164704 -2.494256 18 6 0 4.594951 -0.945934 -3.220424 19 6 0 4.571409 -0.230629 -4.452238 20 6 0 3.383348 0.172936 -4.988393 21 1 0 3.338504 0.609418 -5.982986 22 1 0 5.504229 -0.092526 -4.992963 23 6 0 5.831578 -1.493016 -2.750960 24 6 0 5.874298 -2.316811 -1.668358 25 6 0 4.662608 -2.750060 -1.045660 26 6 0 3.408632 -2.216842 -1.484030 27 6 0 2.233482 -2.823686 -0.973453 28 6 0 2.287350 -3.832462 -0.031342 29 6 0 3.525894 -4.287952 0.460654 30 6 0 4.691374 -3.757553 -0.050934 31 1 0 5.658350 -4.129810 0.279574 32 1 0 3.561534 -5.069317 1.214824 33 1 0 1.364186 -4.280234 0.326180 34 1 0 1.269008 -2.507851 -1.348629 35 1 0 6.819461 -2.715618 -1.308302 36 1 0 6.740781 -1.237131 -3.289513 37 1 0 0.945085 0.793887 -5.862484 38 1 0 -1.170758 0.653005 -4.571517 39 1 0 3.235417 0.179828 -0.398533 40 1 0 3.229936 0.436663 2.028274 41 1 0 1.079836 0.427434 3.300146 42 1 0 -1.064547 0.291621 2.060314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.416103 0.000000 3 C 2.434381 1.378908 0.000000 4 C 2.800408 2.405270 1.408376 0.000000 5 C 2.431314 2.786463 2.423029 1.381342 0.000000 6 C 1.431414 2.464341 2.843421 2.444955 1.417718 7 C 2.495577 3.792462 4.301660 3.794954 2.530949 8 C 2.826490 4.237943 5.085499 4.881323 3.761830 9 C 2.419649 3.703827 4.841726 5.042905 4.228062 10 C 1.429563 2.468017 3.732706 4.224123 3.741036 11 H 2.173058 2.682416 4.055739 4.839215 4.599457 12 H 3.412131 4.587046 5.805752 6.097907 5.310088 13 C 4.237998 5.641370 6.456894 6.142837 4.928670 14 C 5.072037 6.445012 7.043576 6.466590 5.140202 15 C 4.932815 6.206629 6.550984 5.741527 4.365027 16 C 3.857236 5.039857 5.288108 4.456149 3.078137 17 C 4.577151 5.519693 5.458161 4.401747 3.138741 18 C 5.891500 6.794580 6.601780 5.404802 4.213522 19 C 6.574294 7.614810 7.551789 6.400059 5.132272 20 C 6.205478 7.399042 7.568973 6.583218 5.232371 21 H 7.041401 8.277946 8.512798 7.563530 6.216866 22 H 7.618443 8.617034 8.473154 7.258864 6.051636 23 C 6.819024 7.530051 7.114812 5.823648 4.854875 24 C 6.730705 7.255578 6.716685 5.462869 4.713513 25 C 5.714411 6.196684 5.742447 4.639796 3.935297 26 C 4.540949 5.247376 5.060733 4.072285 3.083915 27 C 3.935297 4.600055 4.630378 3.997923 3.183342 28 C 4.639796 4.977938 4.879584 4.422256 3.997923 29 C 5.742447 5.906649 5.510820 4.879584 4.630378 30 C 6.196684 6.447786 5.906649 4.977938 4.600055 31 H 7.190216 7.347367 6.678589 5.711243 5.457644 32 H 6.466743 6.464291 6.023354 5.541085 5.492207 33 H 4.653689 4.904116 4.986684 4.832796 4.542374 34 H 3.322634 4.212316 4.558908 4.139098 3.217997 35 H 7.649122 8.055035 7.394266 6.133713 5.554887 36 H 7.797901 8.510317 8.054443 6.722822 5.783187 37 H 6.116905 7.489321 8.095668 7.500486 6.172738 38 H 4.832392 6.206191 7.159424 6.996650 5.857771 39 H 3.415695 3.867603 3.396439 2.127641 1.081997 40 H 3.886253 3.389040 2.165901 1.086533 2.136880 41 H 3.420687 2.144623 1.086542 2.169397 3.405163 42 H 2.156723 1.087591 2.145965 3.398342 3.873726 6 7 8 9 10 6 C 0.000000 7 C 1.458715 0.000000 8 C 2.457158 1.422622 0.000000 9 C 2.828375 2.475568 1.431412 0.000000 10 C 2.474566 2.859113 2.434119 1.361062 0.000000 11 H 3.451581 3.945101 3.425848 2.133525 1.087208 12 H 3.914437 3.443315 2.166600 1.087275 2.131817 13 C 3.755976 2.469564 1.424634 2.464953 3.714789 14 C 4.241726 2.830205 2.417761 3.711514 4.840072 15 C 3.786951 2.457922 2.813135 4.243879 5.096517 16 C 2.581500 1.455116 2.466444 3.782390 4.306773 17 C 3.202569 2.596388 3.817631 5.019290 5.311173 18 C 4.477376 3.817631 4.930617 6.237340 6.625832 19 C 5.193311 4.257324 5.079014 6.486206 7.108313 20 C 4.947589 3.755669 4.233030 5.661964 6.485417 21 H 5.856997 4.600566 4.830008 6.228107 7.180826 22 H 6.224099 5.332151 6.133960 7.546691 8.178077 23 C 5.419308 5.019290 6.237340 7.475193 7.712841 24 C 5.428972 5.311173 6.625832 7.712841 7.747607 25 C 4.540949 4.577151 5.891500 6.819024 6.730705 26 C 3.337407 3.202569 4.477376 5.419308 5.428972 27 C 3.083915 3.138741 4.213522 4.854875 4.713513 28 C 4.072285 4.401747 5.404802 5.823648 5.462869 29 C 5.060733 5.458161 6.601780 7.114812 6.716685 30 C 5.247376 5.519693 6.794580 7.530051 7.255578 31 H 6.234107 6.536049 7.838856 8.595919 8.297860 32 H 5.941702 6.438406 7.533924 7.929885 7.429925 33 H 4.405598 4.800386 5.596756 5.773498 5.314072 34 H 2.636728 2.494822 3.328475 3.882316 3.848292 35 H 6.387519 6.366758 7.697848 8.755411 8.725459 36 H 6.380594 5.925590 7.086773 8.376558 8.675271 37 H 5.313499 3.914273 3.410209 4.591474 5.797333 38 H 4.606176 3.443457 2.167253 2.663664 4.017137 39 H 2.163564 2.760581 4.123724 4.879905 4.620326 40 H 3.422603 4.665914 5.842414 6.098768 5.307949 41 H 3.929860 5.388157 6.143424 5.802626 4.608460 42 H 3.439618 4.650302 4.849522 4.020799 2.669839 11 12 13 14 15 11 H 0.000000 12 H 2.473319 0.000000 13 C 4.594915 2.659164 0.000000 14 C 5.804626 4.018313 1.364484 0.000000 15 C 6.156293 4.840828 2.422311 1.424445 0.000000 16 C 5.390504 4.623215 2.837408 2.473819 1.429811 17 C 6.366758 5.925590 4.257324 3.755669 2.457922 18 C 7.697848 7.086773 5.079014 4.233030 2.813135 19 C 8.195223 7.197928 4.843648 3.713810 2.422311 20 C 7.553925 6.235896 3.713810 2.463287 1.424445 21 H 8.219822 6.658476 4.023512 2.663595 2.164752 22 H 9.264976 8.234598 5.810982 4.598275 3.415225 23 C 8.755411 8.376558 6.486206 5.661964 4.243879 24 C 8.725459 8.675271 7.108313 6.485417 5.096517 25 C 7.649122 7.797901 6.574294 6.205478 4.932815 26 C 6.387519 6.380594 5.193311 4.947589 3.786951 27 C 5.554887 5.783187 5.132272 5.232371 4.365027 28 C 6.133713 6.722822 6.400059 6.583218 5.741527 29 C 7.394266 8.054443 7.551789 7.568973 6.550984 30 C 8.055035 8.510317 7.614810 7.399042 6.206629 31 H 9.085628 9.585451 8.628446 8.335594 7.084141 32 H 8.003741 8.845376 8.527813 8.606441 7.622057 33 H 5.827032 6.588359 6.651456 7.023297 6.360195 34 H 4.696452 4.759529 4.287875 4.592249 3.979841 35 H 9.675991 9.731168 8.195223 7.553925 6.156293 36 H 9.731168 9.246424 7.197928 6.235896 4.840828 37 H 6.710111 4.715934 2.137503 1.087079 2.164752 38 H 4.710326 2.396023 1.087019 2.137435 3.415225 39 H 5.554486 5.943236 5.071881 4.990485 3.979841 40 H 5.905894 7.158316 7.036964 7.221664 6.360195 41 H 4.745540 6.714336 7.519863 8.123599 7.622057 42 H 2.422698 4.719918 6.226965 7.172219 7.084141 16 17 18 19 20 16 C 0.000000 17 C 1.455116 0.000000 18 C 2.466444 1.422622 0.000000 19 C 2.837408 2.469564 1.424634 0.000000 20 C 2.473819 2.830205 2.417761 1.364484 0.000000 21 H 3.446642 3.914273 3.410209 2.137503 1.087079 22 H 3.921647 3.443457 2.167253 1.087019 2.137435 23 C 3.782390 2.475568 1.431412 2.464953 3.711514 24 C 4.306773 2.859113 2.434119 3.714789 4.840072 25 C 3.857236 2.495577 2.826490 4.237998 5.072037 26 C 2.581500 1.458715 2.457158 3.755976 4.241726 27 C 3.078137 2.530949 3.761830 4.928670 5.140202 28 C 4.456149 3.794954 4.881323 6.142837 6.466590 29 C 5.288108 4.301660 5.085499 6.456894 7.043576 30 C 5.039857 3.792462 4.237943 5.641370 6.445012 31 H 5.979216 4.650302 4.849522 6.226965 7.172219 32 H 6.351815 5.388157 6.143424 7.519863 8.123599 33 H 5.098611 4.665914 5.842414 7.036964 7.221664 34 H 2.763382 2.760581 4.123724 5.071881 4.990485 35 H 5.390504 3.945101 3.425848 4.594915 5.804626 36 H 4.623215 3.443315 2.166600 2.659164 4.018313 37 H 3.446642 4.600566 4.830008 4.023512 2.663595 38 H 3.921647 5.332151 6.133960 5.810982 4.598275 39 H 2.763382 2.494822 3.328475 4.287875 4.592249 40 H 5.098611 4.800386 5.596756 6.651456 7.023297 41 H 6.351815 6.438406 7.533924 8.527813 8.606441 42 H 5.979216 6.536049 7.838856 8.628446 8.335594 21 22 23 24 25 21 H 0.000000 22 H 2.482587 0.000000 23 C 4.591474 2.663664 0.000000 24 C 5.797333 4.017137 1.361062 0.000000 25 C 6.116905 4.832392 2.419649 1.429563 0.000000 26 C 5.313499 4.606176 2.828375 2.474566 1.431414 27 C 6.172738 5.857771 4.228062 3.741036 2.431314 28 C 7.500486 6.996650 5.042905 4.224123 2.800408 29 C 8.095668 7.159424 4.841726 3.732706 2.434381 30 C 7.489321 6.206191 3.703827 2.468017 1.416103 31 H 8.189116 6.642519 4.020799 2.669839 2.156723 32 H 9.170945 8.190185 5.802626 4.608460 3.420687 33 H 8.222664 7.935373 6.098768 5.307949 3.886253 34 H 5.956294 6.087041 4.879905 4.620326 3.415695 35 H 6.710111 4.710326 2.133525 1.087208 2.173058 36 H 4.715934 2.396023 1.087275 2.131817 3.412131 37 H 2.403540 4.725208 6.228107 7.180826 7.041401 38 H 4.725208 6.729702 7.546691 8.178077 7.618443 39 H 5.601900 5.131323 3.882316 3.848292 3.322634 40 H 8.013857 7.399340 5.773498 5.314072 4.653689 41 H 9.555691 9.413888 7.929885 7.429925 6.466743 42 H 9.175103 9.645989 8.595919 8.297860 7.190216 26 27 28 29 30 26 C 0.000000 27 C 1.417718 0.000000 28 C 2.444955 1.381342 0.000000 29 C 2.843421 2.423029 1.408376 0.000000 30 C 2.464341 2.786463 2.405270 1.378908 0.000000 31 H 3.439618 3.873726 3.398342 2.145965 1.087591 32 H 3.929860 3.405163 2.169397 1.086542 2.144623 33 H 3.422603 2.136880 1.086533 2.165901 3.389040 34 H 2.163564 1.081997 2.127641 3.396439 3.867603 35 H 3.451581 4.599457 4.839215 4.055739 2.682416 36 H 3.914437 5.310088 6.097907 5.805752 4.587046 37 H 5.856997 6.216866 7.563530 8.512798 8.277946 38 H 6.224099 6.051636 7.258864 8.473154 8.617034 39 H 2.636728 3.217997 4.139098 4.558908 4.212316 40 H 4.405598 4.542374 4.832796 4.986684 4.904116 41 H 5.941702 5.492207 5.541085 6.023354 6.464291 42 H 6.234107 5.457644 5.711243 6.678589 7.347367 31 32 33 34 35 31 H 0.000000 32 H 2.480727 0.000000 33 H 4.297050 2.498134 0.000000 34 H 4.954605 4.288131 2.440366 0.000000 35 H 2.422698 4.745540 5.905894 5.554486 0.000000 36 H 4.719918 6.714336 7.158316 5.943236 2.473319 37 H 9.175103 9.555691 8.013857 5.601900 8.219822 38 H 9.645989 9.413888 7.399340 5.131323 9.264976 39 H 4.990332 5.501163 4.890692 3.463100 4.696452 40 H 5.459654 5.575614 5.350445 4.890692 5.827032 41 H 7.131278 6.381353 5.575614 5.501163 8.003741 42 H 8.241203 7.131278 5.459654 4.990332 9.085628 36 37 38 39 40 36 H 0.000000 37 H 6.658476 0.000000 38 H 8.234598 2.482587 0.000000 39 H 4.759529 5.956294 6.087041 0.000000 40 H 6.588359 8.222664 7.935373 2.440366 0.000000 41 H 8.845376 9.170945 8.190185 4.288131 2.498134 42 H 9.585451 8.189116 6.642519 4.954605 4.297050 41 42 41 H 0.000000 42 H 2.480727 0.000000 Stoichiometry C26H16 Framework group C2[C2(CC),X(C24H16)] Deg. of freedom 60 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 2.857206 -1.167953 2 6 0 -0.503290 3.184366 -2.450533 3 6 0 -1.410902 2.366778 -3.090203 4 6 0 -1.858818 1.197448 -2.445561 5 6 0 -1.353321 0.837818 -1.211364 6 6 0 -0.379613 1.624951 -0.546352 7 6 0 0.160912 1.288183 0.766001 8 6 0 0.781950 2.338012 1.498138 9 6 0 1.149921 3.556306 0.842929 10 6 0 0.824436 3.785057 -0.458694 11 1 0 1.121346 4.706250 -0.953941 12 1 0 1.693671 4.301810 1.418016 13 6 0 0.989930 2.210264 2.901708 14 6 0 0.515797 1.118436 3.568733 15 6 0 0.000000 0.000000 2.853122 16 6 0 0.000000 0.000000 1.423311 17 6 0 -0.160912 -1.288183 0.766001 18 6 0 -0.781950 -2.338012 1.498138 19 6 0 -0.989930 -2.210264 2.901708 20 6 0 -0.515797 -1.118436 3.568733 21 1 0 -0.557953 -1.064396 4.653650 22 1 0 -1.452528 -3.035191 3.437534 23 6 0 -1.149921 -3.556306 0.842929 24 6 0 -0.824436 -3.785057 -0.458694 25 6 0 0.000000 -2.857206 -1.167953 26 6 0 0.379613 -1.624951 -0.546352 27 6 0 1.353321 -0.837818 -1.211364 28 6 0 1.858818 -1.197448 -2.445561 29 6 0 1.410902 -2.366778 -3.090203 30 6 0 0.503290 -3.184366 -2.450533 31 1 0 0.181833 -4.116588 -2.909316 32 1 0 1.798872 -2.635238 -4.068968 33 1 0 2.613039 -0.573450 -2.917083 34 1 0 1.730681 0.054868 -0.730294 35 1 0 -1.121346 -4.706250 -0.953941 36 1 0 -1.693671 -4.301810 1.418016 37 1 0 0.557953 1.064396 4.653650 38 1 0 1.452528 3.035191 3.437534 39 1 0 -1.730681 -0.054868 -0.730294 40 1 0 -2.613039 0.573450 -2.917083 41 1 0 -1.798872 2.635238 -4.068968 42 1 0 -0.181833 4.116588 -2.909316 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2863966 0.2380862 0.1547637 Standard basis: 6-31G(d) (6D, 7F) There are 214 symmetry adapted cartesian basis functions of A symmetry. There are 208 symmetry adapted cartesian basis functions of B symmetry. There are 214 symmetry adapted basis functions of A symmetry. There are 208 symmetry adapted basis functions of B symmetry. 422 basis functions, 792 primitive gaussians, 422 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2119.6224504747 Hartrees. NAtoms= 42 NActive= 42 NUniq= 22 SFac= 3.64D+00 NAtFMM= 60 NAOKFM=F Big=F 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= 422 RedAO= T EigKep= 1.38D-04 NBF= 214 208 NBsUse= 422 1.00D-06 EigRej= -1.00D+00 NBFU= 214 208 Initial guess from the checkpoint file: "/scratch/webmo-13362/385220/Gau-12935.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000843 Ang= 0.10 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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= 0 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) = -1000.44295746 A.U. after 11 cycles NFock= 11 Conv=0.32D-08 -V/T= 2.0098 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000387764 0.000040716 -0.000121007 2 6 -0.000008496 0.000097089 0.000033198 3 6 -0.000070981 -0.000061309 -0.000042405 4 6 -0.000042831 -0.000022652 -0.000086502 5 6 -0.000063165 0.000008195 0.000065141 6 6 -0.000167367 -0.000009175 0.000285793 7 6 -0.000302661 0.000055092 -0.000335923 8 6 0.000441344 -0.000139338 0.000213893 9 6 -0.000157517 0.000068438 0.000182175 10 6 -0.000103316 0.000001342 -0.000166592 11 1 -0.000034385 -0.000031167 0.000031754 12 1 -0.000045016 -0.000046465 -0.000016581 13 6 0.000080651 0.000075588 -0.000112751 14 6 -0.000153000 0.000000486 0.000016991 15 6 0.000009714 -0.000164140 0.000444221 16 6 -0.000008782 0.000148377 -0.000401561 17 6 0.000288701 0.000180774 -0.000302415 18 6 -0.000430765 -0.000039418 0.000269885 19 6 -0.000085995 0.000014702 -0.000131604 20 6 0.000153518 -0.000009238 0.000006695 21 1 0.000015764 0.000012894 -0.000046202 22 1 0.000031671 0.000028529 -0.000017869 23 6 0.000163420 -0.000168168 0.000087730 24 6 0.000096802 0.000108725 -0.000131290 25 6 -0.000392672 0.000042199 -0.000103392 26 6 0.000178350 -0.000176401 0.000216443 27 6 0.000065502 -0.000047668 0.000041686 28 6 0.000039789 0.000074042 -0.000052580 29 6 0.000070161 0.000075155 0.000004932 30 6 0.000008386 -0.000095229 -0.000038233 31 1 0.000025733 -0.000004329 0.000033849 32 1 -0.000011691 -0.000062372 0.000000780 33 1 -0.000040951 -0.000013577 0.000023494 34 1 -0.000075191 -0.000001661 0.000039573 35 1 0.000036020 0.000003532 0.000043036 36 1 0.000045000 0.000046722 0.000015884 37 1 -0.000017711 0.000020007 -0.000042841 38 1 -0.000032737 -0.000010513 -0.000030887 39 1 0.000076673 -0.000023390 0.000028223 40 1 0.000042014 -0.000004372 0.000025081 41 1 0.000012597 0.000047052 0.000040681 42 1 -0.000024348 -0.000019076 0.000029495 ------------------------------------------------------------------- Cartesian Forces: Max 0.000444221 RMS 0.000135962 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000274675 RMS 0.000060877 Search for a local minimum. Step number 8 out of a maximum of 252 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 4 3 5 6 7 8 DE= -3.04D-05 DEPred=-2.43D-05 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 3.78D-02 DXNew= 7.8063D-01 1.1352D-01 Trust test= 1.25D+00 RLast= 3.78D-02 DXMaxT set to 4.64D-01 ITU= 1 1 1 0 -1 1 1 0 Eigenvalues --- 0.01733 0.02654 0.02685 0.02698 0.02709 Eigenvalues --- 0.02756 0.02782 0.02796 0.02800 0.02802 Eigenvalues --- 0.02805 0.02808 0.02826 0.02835 0.02840 Eigenvalues --- 0.02842 0.02845 0.02847 0.02856 0.02859 Eigenvalues --- 0.02872 0.02877 0.02885 0.02885 0.02888 Eigenvalues --- 0.02888 0.02890 0.02892 0.02895 0.02898 Eigenvalues --- 0.02903 0.02903 0.02904 0.02911 0.02913 Eigenvalues --- 0.02929 0.02947 0.02965 0.09229 0.15699 Eigenvalues --- 0.15934 0.15943 0.15953 0.15972 0.15988 Eigenvalues --- 0.15989 0.15990 0.15994 0.15995 0.15995 Eigenvalues --- 0.15998 0.16000 0.16000 0.16025 0.16128 Eigenvalues --- 0.21974 0.21996 0.22300 0.22349 0.22446 Eigenvalues --- 0.22569 0.22655 0.22751 0.23671 0.23845 Eigenvalues --- 0.23880 0.24243 0.24252 0.24484 0.24569 Eigenvalues --- 0.24618 0.24628 0.32793 0.33162 0.33162 Eigenvalues --- 0.33162 0.33166 0.33168 0.33172 0.33175 Eigenvalues --- 0.33190 0.33193 0.33209 0.33216 0.33241 Eigenvalues --- 0.33247 0.33616 0.34358 0.34742 0.44190 Eigenvalues --- 0.45166 0.45465 0.46847 0.46958 0.48681 Eigenvalues --- 0.49700 0.50071 0.50095 0.50559 0.51150 Eigenvalues --- 0.53282 0.53830 0.54743 0.55048 0.55309 Eigenvalues --- 0.55474 0.55509 0.55968 0.55975 0.56190 Eigenvalues --- 0.56338 0.56339 0.56344 0.57105 0.57275 Eigenvalues --- 0.57360 0.57379 0.57386 0.57513 0.77382 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 RFO step: Lambda=-1.89816239D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.38841 -0.42861 0.04020 Iteration 1 RMS(Cart)= 0.00420434 RMS(Int)= 0.00000374 Iteration 2 RMS(Cart)= 0.00000680 RMS(Int)= 0.00000091 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000091 ClnCor: largest displacement from symmetrization is 2.80D-11 for atom 40. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67605 0.00004 0.00010 0.00005 0.00015 2.67620 R2 2.70498 -0.00016 -0.00030 -0.00022 -0.00052 2.70446 R3 2.70148 0.00011 0.00026 0.00017 0.00043 2.70191 R4 2.60576 -0.00007 -0.00028 0.00007 -0.00021 2.60555 R5 2.05525 0.00003 0.00007 0.00001 0.00008 2.05533 R6 2.66145 0.00000 0.00003 0.00004 0.00007 2.66151 R7 2.05327 0.00005 0.00002 0.00010 0.00013 2.05339 R8 2.61036 -0.00004 -0.00010 -0.00003 -0.00014 2.61022 R9 2.05325 0.00005 0.00006 0.00008 0.00014 2.05339 R10 2.67910 0.00005 0.00020 -0.00004 0.00015 2.67925 R11 2.04468 0.00005 -0.00041 0.00056 0.00015 2.04483 R12 2.75657 0.00027 0.00073 0.00015 0.00088 2.75745 R13 2.68837 -0.00024 -0.00062 -0.00023 -0.00085 2.68752 R14 2.74977 0.00015 0.00010 0.00025 0.00035 2.75012 R15 2.70498 0.00018 0.00041 0.00021 0.00061 2.70559 R16 2.69217 0.00008 0.00025 0.00011 0.00035 2.69252 R17 2.57203 -0.00015 -0.00047 0.00002 -0.00044 2.57159 R18 2.05465 0.00004 0.00006 0.00004 0.00010 2.05475 R19 2.05453 0.00004 0.00005 0.00007 0.00012 2.05465 R20 2.57850 -0.00013 -0.00031 -0.00001 -0.00031 2.57819 R21 2.05417 0.00004 0.00006 0.00004 0.00010 2.05427 R22 2.69181 0.00010 0.00030 0.00009 0.00039 2.69220 R23 2.05428 0.00005 0.00005 0.00008 0.00013 2.05441 R24 2.70195 -0.00027 -0.00069 -0.00026 -0.00096 2.70099 R25 2.69181 0.00010 0.00030 0.00009 0.00039 2.69220 R26 2.74977 0.00015 0.00010 0.00025 0.00035 2.75012 R27 2.68837 -0.00024 -0.00062 -0.00023 -0.00085 2.68752 R28 2.75657 0.00027 0.00073 0.00015 0.00088 2.75745 R29 2.69217 0.00008 0.00025 0.00011 0.00035 2.69252 R30 2.70498 0.00018 0.00041 0.00021 0.00061 2.70559 R31 2.57850 -0.00013 -0.00031 -0.00001 -0.00031 2.57819 R32 2.05417 0.00004 0.00006 0.00004 0.00010 2.05427 R33 2.05428 0.00005 0.00005 0.00008 0.00013 2.05441 R34 2.57203 -0.00015 -0.00047 0.00002 -0.00044 2.57159 R35 2.05465 0.00004 0.00006 0.00004 0.00010 2.05475 R36 2.70148 0.00011 0.00026 0.00017 0.00043 2.70191 R37 2.05453 0.00004 0.00005 0.00007 0.00012 2.05465 R38 2.70498 -0.00016 -0.00030 -0.00022 -0.00052 2.70446 R39 2.67605 0.00004 0.00010 0.00005 0.00015 2.67620 R40 2.67910 0.00005 0.00020 -0.00004 0.00015 2.67925 R41 2.61036 -0.00004 -0.00010 -0.00003 -0.00014 2.61022 R42 2.04468 0.00005 -0.00041 0.00056 0.00015 2.04483 R43 2.66145 0.00000 0.00003 0.00004 0.00007 2.66151 R44 2.05325 0.00005 0.00006 0.00008 0.00014 2.05339 R45 2.60576 -0.00007 -0.00028 0.00007 -0.00021 2.60555 R46 2.05327 0.00005 0.00002 0.00010 0.00013 2.05339 R47 2.05525 0.00003 0.00007 0.00001 0.00008 2.05533 A1 2.09202 0.00008 0.00032 0.00010 0.00043 2.09245 A2 2.09945 -0.00014 -0.00065 -0.00017 -0.00082 2.09863 A3 2.09005 0.00006 0.00032 0.00010 0.00042 2.09048 A4 2.11426 -0.00003 -0.00009 -0.00006 -0.00015 2.11411 A5 2.06580 0.00003 0.00004 0.00005 0.00009 2.06589 A6 2.10259 0.00000 0.00007 0.00002 0.00010 2.10269 A7 2.08207 -0.00003 -0.00004 -0.00008 -0.00012 2.08195 A8 2.10181 0.00003 0.00019 0.00009 0.00027 2.10209 A9 2.09890 0.00000 -0.00013 -0.00002 -0.00015 2.09875 A10 2.10451 0.00003 0.00012 0.00009 0.00022 2.10473 A11 2.09319 -0.00001 -0.00034 0.00015 -0.00019 2.09300 A12 2.08546 -0.00001 0.00021 -0.00024 -0.00003 2.08543 A13 2.12456 0.00000 0.00001 -0.00006 -0.00005 2.12451 A14 2.07650 -0.00006 -0.00007 -0.00028 -0.00035 2.07615 A15 2.08179 0.00006 0.00007 0.00034 0.00041 2.08220 A16 2.04475 -0.00005 -0.00018 0.00003 -0.00015 2.04460 A17 2.08422 -0.00002 -0.00041 0.00019 -0.00022 2.08399 A18 2.15116 0.00008 0.00058 -0.00026 0.00032 2.15148 A19 2.04249 -0.00006 0.00020 -0.00025 -0.00005 2.04244 A20 2.17706 0.00006 0.00014 -0.00009 0.00005 2.17711 A21 2.05906 0.00000 -0.00032 0.00023 -0.00009 2.05897 A22 2.09987 0.00009 0.00018 0.00026 0.00044 2.10031 A23 2.09970 0.00002 0.00012 0.00001 0.00013 2.09983 A24 2.08261 -0.00011 -0.00031 -0.00028 -0.00059 2.08202 A25 2.11685 -0.00004 -0.00023 -0.00011 -0.00033 2.11651 A26 2.06012 0.00003 -0.00006 0.00009 0.00003 2.06015 A27 2.10619 0.00001 0.00029 0.00002 0.00031 2.10650 A28 2.09821 -0.00002 0.00007 -0.00017 -0.00010 2.09811 A29 2.07308 0.00000 -0.00034 0.00012 -0.00022 2.07286 A30 2.10915 0.00002 0.00037 0.00002 0.00039 2.10954 A31 2.09745 -0.00002 -0.00005 -0.00006 -0.00011 2.09734 A32 2.07113 0.00002 -0.00018 0.00016 -0.00002 2.07111 A33 2.11082 0.00000 0.00030 -0.00013 0.00016 2.11098 A34 2.10426 -0.00002 -0.00016 -0.00001 -0.00017 2.10409 A35 2.11085 -0.00001 0.00022 -0.00011 0.00011 2.11095 A36 2.06734 0.00003 -0.00007 0.00014 0.00007 2.06741 A37 2.09714 0.00004 -0.00011 0.00019 0.00008 2.09722 A38 2.08890 -0.00008 0.00021 -0.00037 -0.00016 2.08874 A39 2.09714 0.00004 -0.00011 0.00019 0.00008 2.09722 A40 2.03949 -0.00002 0.00019 -0.00018 0.00001 2.03950 A41 2.20420 0.00005 -0.00037 0.00035 -0.00002 2.20418 A42 2.03949 -0.00002 0.00019 -0.00018 0.00001 2.03950 A43 2.05906 0.00000 -0.00032 0.00023 -0.00009 2.05897 A44 2.17706 0.00006 0.00014 -0.00009 0.00005 2.17711 A45 2.04249 -0.00006 0.00020 -0.00025 -0.00005 2.04244 A46 2.09970 0.00002 0.00012 0.00001 0.00013 2.09983 A47 2.09987 0.00009 0.00018 0.00026 0.00044 2.10031 A48 2.08261 -0.00011 -0.00031 -0.00028 -0.00059 2.08202 A49 2.09745 -0.00002 -0.00005 -0.00006 -0.00011 2.09734 A50 2.07113 0.00002 -0.00018 0.00016 -0.00002 2.07111 A51 2.11082 0.00000 0.00030 -0.00013 0.00016 2.11098 A52 2.10426 -0.00002 -0.00016 -0.00001 -0.00017 2.10409 A53 2.06734 0.00003 -0.00007 0.00014 0.00007 2.06741 A54 2.11085 -0.00001 0.00022 -0.00011 0.00011 2.11095 A55 2.11685 -0.00004 -0.00023 -0.00011 -0.00033 2.11651 A56 2.06012 0.00003 -0.00006 0.00009 0.00003 2.06015 A57 2.10619 0.00001 0.00029 0.00002 0.00031 2.10650 A58 2.09821 -0.00002 0.00007 -0.00017 -0.00010 2.09811 A59 2.10915 0.00002 0.00037 0.00002 0.00039 2.10954 A60 2.07308 0.00000 -0.00034 0.00012 -0.00022 2.07286 A61 2.09005 0.00006 0.00032 0.00010 0.00042 2.09048 A62 2.09945 -0.00014 -0.00065 -0.00017 -0.00082 2.09863 A63 2.09202 0.00008 0.00032 0.00010 0.00043 2.09245 A64 2.08422 -0.00002 -0.00041 0.00019 -0.00022 2.08399 A65 2.15116 0.00008 0.00058 -0.00026 0.00032 2.15148 A66 2.04475 -0.00005 -0.00018 0.00003 -0.00015 2.04460 A67 2.12456 0.00000 0.00001 -0.00006 -0.00005 2.12451 A68 2.08179 0.00006 0.00007 0.00034 0.00041 2.08220 A69 2.07650 -0.00006 -0.00007 -0.00028 -0.00035 2.07615 A70 2.10451 0.00003 0.00012 0.00009 0.00022 2.10473 A71 2.08546 -0.00001 0.00021 -0.00024 -0.00003 2.08543 A72 2.09319 -0.00001 -0.00034 0.00015 -0.00019 2.09300 A73 2.08207 -0.00003 -0.00004 -0.00008 -0.00012 2.08195 A74 2.09890 0.00000 -0.00013 -0.00002 -0.00015 2.09875 A75 2.10181 0.00003 0.00019 0.00009 0.00027 2.10209 A76 2.11426 -0.00003 -0.00009 -0.00006 -0.00015 2.11411 A77 2.06580 0.00003 0.00004 0.00005 0.00009 2.06589 A78 2.10259 0.00000 0.00007 0.00002 0.00010 2.10269 D1 0.05781 -0.00002 -0.00056 -0.00055 -0.00112 0.05669 D2 -3.11861 0.00000 0.00023 -0.00019 0.00005 -3.11856 D3 -3.02169 -0.00004 -0.00047 -0.00121 -0.00169 -3.02338 D4 0.08508 -0.00002 0.00032 -0.00085 -0.00052 0.08455 D5 -0.09774 0.00003 0.00170 0.00028 0.00198 -0.09576 D6 3.12512 0.00004 0.00179 0.00083 0.00262 3.12774 D7 2.98210 0.00004 0.00158 0.00092 0.00251 2.98460 D8 -0.07823 0.00005 0.00167 0.00147 0.00314 -0.07509 D9 2.97752 -0.00001 -0.00078 -0.00036 -0.00113 2.97638 D10 -0.08525 -0.00002 -0.00217 0.00011 -0.00206 -0.08731 D11 -0.10205 -0.00003 -0.00069 -0.00102 -0.00171 -0.10376 D12 3.11836 -0.00003 -0.00208 -0.00055 -0.00263 3.11574 D13 0.01722 0.00000 -0.00069 0.00031 -0.00038 0.01684 D14 3.12835 -0.00001 -0.00009 -0.00028 -0.00037 3.12799 D15 -3.08881 -0.00002 -0.00150 -0.00007 -0.00157 -3.09038 D16 0.02232 -0.00003 -0.00090 -0.00065 -0.00155 0.02077 D17 -0.04972 0.00002 0.00078 0.00021 0.00099 -0.04873 D18 3.08511 0.00001 0.00020 0.00039 0.00059 3.08570 D19 3.12229 0.00002 0.00017 0.00079 0.00096 3.12325 D20 -0.02607 0.00002 -0.00041 0.00097 0.00056 -0.02551 D21 0.00611 -0.00001 0.00043 -0.00048 -0.00005 0.00606 D22 3.11978 0.00000 0.00060 -0.00013 0.00047 3.12025 D23 -3.12875 0.00000 0.00101 -0.00066 0.00035 -3.12840 D24 -0.01508 0.00001 0.00118 -0.00031 0.00087 -0.01421 D25 0.06701 -0.00001 -0.00166 0.00023 -0.00143 0.06558 D26 3.12395 -0.00003 -0.00181 -0.00032 -0.00213 3.12182 D27 -3.04658 -0.00002 -0.00183 -0.00011 -0.00194 -3.04852 D28 0.01036 -0.00003 -0.00198 -0.00066 -0.00264 0.00773 D29 0.25557 -0.00004 -0.00131 -0.00087 -0.00219 0.25338 D30 -2.99104 -0.00005 -0.00106 -0.00210 -0.00315 -2.99420 D31 -2.79955 -0.00002 -0.00118 -0.00030 -0.00148 -2.80103 D32 0.23702 -0.00003 -0.00092 -0.00153 -0.00245 0.23457 D33 -0.26384 0.00000 -0.00001 -0.00022 -0.00023 -0.26407 D34 2.82928 -0.00001 -0.00022 -0.00053 -0.00075 2.82853 D35 2.97545 0.00000 -0.00027 0.00093 0.00066 2.97611 D36 -0.21462 0.00000 -0.00048 0.00062 0.00014 -0.21447 D37 -2.63837 0.00003 0.00067 0.00067 0.00135 -2.63702 D38 0.50323 0.00003 0.00067 0.00067 0.00135 0.50457 D39 0.39729 0.00001 0.00096 -0.00059 0.00038 0.39767 D40 -2.74430 0.00001 0.00096 -0.00059 0.00038 -2.74393 D41 0.09155 0.00003 0.00094 0.00074 0.00169 0.09323 D42 -3.05740 0.00004 0.00177 0.00040 0.00217 -3.05523 D43 -3.00205 0.00003 0.00114 0.00104 0.00218 -2.99986 D44 0.13220 0.00004 0.00197 0.00069 0.00266 0.13486 D45 -0.07569 0.00000 -0.00015 -0.00018 -0.00033 -0.07603 D46 -3.12478 0.00000 -0.00094 0.00017 -0.00077 -3.12555 D47 3.01790 0.00000 -0.00035 -0.00047 -0.00082 3.01709 D48 -0.03119 -0.00001 -0.00113 -0.00012 -0.00125 -0.03244 D49 0.09767 0.00000 -0.00060 -0.00009 -0.00069 0.09698 D50 -3.12439 0.00001 0.00079 -0.00056 0.00022 -3.12417 D51 -3.03638 -0.00001 -0.00145 0.00026 -0.00118 -3.03756 D52 0.02474 0.00000 -0.00006 -0.00021 -0.00027 0.02447 D53 0.17498 0.00001 0.00040 -0.00034 0.00006 0.17503 D54 -3.00870 0.00001 0.00005 0.00020 0.00025 -3.00845 D55 -3.06125 0.00001 0.00118 -0.00069 0.00049 -3.06076 D56 0.03826 0.00001 0.00082 -0.00015 0.00068 0.03894 D57 0.02272 0.00001 0.00005 0.00041 0.00046 0.02318 D58 -3.11887 0.00001 0.00005 0.00041 0.00046 -3.11841 D59 -3.07782 0.00001 0.00039 -0.00011 0.00028 -3.07754 D60 0.06377 0.00001 0.00039 -0.00011 0.00028 0.06405 D61 -0.30784 -0.00001 -0.00076 0.00010 -0.00066 -0.30850 D62 2.83375 -0.00001 -0.00076 0.00010 -0.00066 2.83309 D63 2.83375 -0.00001 -0.00076 0.00010 -0.00066 2.83309 D64 -0.30784 -0.00001 -0.00076 0.00010 -0.00066 -0.30850 D65 -3.11887 0.00001 0.00005 0.00041 0.00046 -3.11841 D66 0.06377 0.00001 0.00039 -0.00011 0.00028 0.06405 D67 0.02272 0.00001 0.00005 0.00041 0.00046 0.02318 D68 -3.07782 0.00001 0.00039 -0.00011 0.00028 -3.07754 D69 -2.74430 0.00001 0.00096 -0.00059 0.00038 -2.74393 D70 0.50323 0.00003 0.00067 0.00067 0.00135 0.50457 D71 0.39729 0.00001 0.00096 -0.00059 0.00038 0.39767 D72 -2.63837 0.00003 0.00067 0.00067 0.00135 -2.63702 D73 -0.21462 0.00000 -0.00048 0.00062 0.00014 -0.21447 D74 2.97545 0.00000 -0.00027 0.00093 0.00066 2.97611 D75 2.82928 -0.00001 -0.00022 -0.00053 -0.00075 2.82853 D76 -0.26384 0.00000 -0.00001 -0.00022 -0.00023 -0.26407 D77 -2.99104 -0.00005 -0.00106 -0.00210 -0.00315 -2.99420 D78 0.23702 -0.00003 -0.00092 -0.00153 -0.00245 0.23457 D79 0.25557 -0.00004 -0.00131 -0.00087 -0.00219 0.25338 D80 -2.79955 -0.00002 -0.00118 -0.00030 -0.00148 -2.80103 D81 -0.07569 0.00000 -0.00015 -0.00018 -0.00033 -0.07603 D82 -3.12478 0.00000 -0.00094 0.00017 -0.00077 -3.12555 D83 3.01790 0.00000 -0.00035 -0.00047 -0.00082 3.01709 D84 -0.03119 -0.00001 -0.00113 -0.00012 -0.00125 -0.03244 D85 0.09155 0.00003 0.00094 0.00074 0.00169 0.09323 D86 -3.05740 0.00004 0.00177 0.00040 0.00217 -3.05523 D87 -3.00205 0.00003 0.00114 0.00104 0.00218 -2.99986 D88 0.13220 0.00004 0.00197 0.00069 0.00266 0.13486 D89 0.17498 0.00001 0.00040 -0.00034 0.00006 0.17503 D90 -3.00870 0.00001 0.00005 0.00020 0.00025 -3.00845 D91 -3.06125 0.00001 0.00118 -0.00069 0.00049 -3.06076 D92 0.03826 0.00001 0.00082 -0.00015 0.00068 0.03894 D93 0.09767 0.00000 -0.00060 -0.00009 -0.00069 0.09698 D94 -3.12439 0.00001 0.00079 -0.00056 0.00022 -3.12417 D95 -3.03638 -0.00001 -0.00145 0.00026 -0.00118 -3.03756 D96 0.02474 0.00000 -0.00006 -0.00021 -0.00027 0.02447 D97 -0.10205 -0.00003 -0.00069 -0.00102 -0.00171 -0.10376 D98 2.97752 -0.00001 -0.00078 -0.00036 -0.00113 2.97638 D99 3.11836 -0.00003 -0.00208 -0.00055 -0.00263 3.11574 D100 -0.08525 -0.00002 -0.00217 0.00011 -0.00206 -0.08731 D101 -0.07823 0.00005 0.00167 0.00147 0.00314 -0.07509 D102 2.98210 0.00004 0.00158 0.00092 0.00251 2.98460 D103 3.12512 0.00004 0.00179 0.00083 0.00262 3.12774 D104 -0.09774 0.00003 0.00170 0.00028 0.00198 -0.09576 D105 -3.02169 -0.00004 -0.00047 -0.00121 -0.00169 -3.02338 D106 0.08508 -0.00002 0.00032 -0.00085 -0.00052 0.08455 D107 0.05781 -0.00002 -0.00056 -0.00055 -0.00112 0.05669 D108 -3.11861 0.00000 0.00023 -0.00019 0.00005 -3.11856 D109 3.12395 -0.00003 -0.00181 -0.00032 -0.00213 3.12182 D110 0.01036 -0.00003 -0.00198 -0.00066 -0.00264 0.00773 D111 0.06701 -0.00001 -0.00166 0.00023 -0.00143 0.06558 D112 -3.04658 -0.00002 -0.00183 -0.00011 -0.00194 -3.04852 D113 0.00611 -0.00001 0.00043 -0.00048 -0.00005 0.00606 D114 -3.12875 0.00000 0.00101 -0.00066 0.00035 -3.12840 D115 3.11978 0.00000 0.00060 -0.00013 0.00047 3.12025 D116 -0.01508 0.00001 0.00118 -0.00031 0.00087 -0.01421 D117 -0.04972 0.00002 0.00078 0.00021 0.00099 -0.04873 D118 3.12229 0.00002 0.00017 0.00079 0.00096 3.12325 D119 3.08511 0.00001 0.00020 0.00039 0.00059 3.08570 D120 -0.02607 0.00002 -0.00041 0.00097 0.00056 -0.02551 D121 0.01722 0.00000 -0.00069 0.00031 -0.00038 0.01684 D122 -3.08881 -0.00002 -0.00150 -0.00007 -0.00157 -3.09038 D123 3.12835 -0.00001 -0.00009 -0.00028 -0.00037 3.12799 D124 0.02232 -0.00003 -0.00090 -0.00065 -0.00155 0.02077 Item Value Threshold Converged? Maximum Force 0.000275 0.000450 YES RMS Force 0.000061 0.000300 YES Maximum Displacement 0.024669 0.001800 NO RMS Displacement 0.004206 0.001200 NO Predicted change in Energy=-3.259149D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.140819 0.122353 0.119593 2 6 0 -0.117986 0.245767 1.530204 3 6 0 1.073288 0.333395 2.218875 4 6 0 2.285833 0.319887 1.502510 5 6 0 2.289863 0.162478 0.130245 6 6 0 1.087617 0.016956 -0.607039 7 6 0 1.051241 -0.127299 -2.058618 8 6 0 -0.182097 0.160068 -2.705823 9 6 0 -1.392555 0.253267 -1.946891 10 6 0 -1.381881 0.178177 -0.588180 11 1 0 -2.306704 0.233588 -0.019152 12 1 0 -2.325432 0.392968 -2.487729 13 6 0 -0.216232 0.416936 -4.106883 14 6 0 0.944430 0.476584 -4.821494 15 6 0 2.178752 0.077213 -4.232779 16 6 0 2.208065 -0.418074 -2.892353 17 6 0 3.391854 -1.164463 -2.493036 18 6 0 4.595174 -0.944634 -3.218483 19 6 0 4.571735 -0.228707 -4.450155 20 6 0 3.383712 0.173935 -4.986667 21 1 0 3.338815 0.610655 -5.981226 22 1 0 5.504879 -0.089191 -4.990062 23 6 0 5.832483 -1.491516 -2.749590 24 6 0 5.875151 -2.317707 -1.669111 25 6 0 4.663151 -2.752947 -1.047888 26 6 0 3.409295 -2.218047 -1.483646 27 6 0 2.234354 -2.824908 -0.972382 28 6 0 2.288930 -3.836363 -0.033294 29 6 0 3.527819 -4.294995 0.455006 30 6 0 4.692846 -3.763877 -0.056567 31 1 0 5.660128 -4.137242 0.271933 32 1 0 3.563688 -5.079227 1.206278 33 1 0 1.365896 -4.284263 0.324620 34 1 0 1.269228 -2.506741 -1.344118 35 1 0 6.820296 -2.716506 -1.308808 36 1 0 6.741785 -1.232888 -3.286770 37 1 0 0.944825 0.791799 -5.861940 38 1 0 -1.171343 0.648575 -4.571457 39 1 0 3.235355 0.176050 -0.395823 40 1 0 3.228225 0.440714 2.029774 41 1 0 1.077495 0.440488 3.300184 42 1 0 -1.066511 0.302209 2.059413 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.416184 0.000000 3 C 2.434251 1.378797 0.000000 4 C 2.800021 2.405121 1.408412 0.000000 5 C 2.431036 2.786496 2.423147 1.381270 0.000000 6 C 1.431139 2.464477 2.843612 2.444931 1.417800 7 C 2.495582 3.792877 4.302286 3.795500 2.531654 8 C 2.825969 4.237379 5.085143 4.881218 3.762163 9 C 2.419574 3.703346 4.841529 5.043148 4.228822 10 C 1.429788 2.467701 3.732493 4.224120 3.741401 11 H 2.173173 2.681629 4.055005 4.838832 4.599543 12 H 3.412315 4.586749 5.805770 6.098451 5.311107 13 C 4.237401 5.640541 6.456397 6.142885 4.929352 14 C 5.071251 6.444073 7.043004 6.466602 5.140873 15 C 4.932097 6.206077 6.550688 5.741419 4.365271 16 C 3.857607 5.040855 5.289336 4.457068 3.078933 17 C 4.578373 5.522155 5.460900 4.403517 3.139548 18 C 5.891591 6.795658 6.603174 5.405539 4.213566 19 C 6.573735 7.614677 7.551890 6.400041 5.132253 20 C 6.204745 7.398423 7.568574 6.583013 5.232535 21 H 7.040332 8.276727 8.511823 7.563043 6.217012 22 H 7.617560 8.616419 8.472682 7.258312 6.051215 23 C 6.820345 7.532787 7.117997 5.825827 4.855852 24 C 6.733887 7.261178 6.723292 5.468024 4.716279 25 C 5.719134 6.204686 5.751901 4.647417 3.939569 26 C 4.544354 5.253132 5.067094 4.076813 3.086207 27 C 3.939569 4.607113 4.637572 4.002184 3.184861 28 C 4.647417 4.990146 4.892538 4.430927 4.002184 29 C 5.751901 5.921695 5.527924 4.892538 4.637572 30 C 6.204686 6.460588 5.921695 4.990146 4.607113 31 H 7.198495 7.360748 6.694496 5.724176 5.465012 32 H 6.477707 6.481915 6.043503 5.556177 5.500541 33 H 4.661598 4.916962 4.999659 4.840652 4.545878 34 H 3.323074 4.214546 4.560667 4.138430 3.215614 35 H 7.652227 8.060696 7.400983 6.138775 5.557360 36 H 7.798091 8.511529 8.055882 6.723379 5.782962 37 H 6.116005 7.488092 8.094826 7.500409 6.173447 38 H 4.831650 6.205005 7.158653 6.996655 5.858518 39 H 3.415711 3.867730 3.396459 2.127427 1.082075 40 H 3.885949 3.388909 2.165878 1.086605 2.136856 41 H 3.420769 2.144743 1.086608 2.169391 3.405237 42 H 2.156887 1.087634 2.145959 3.398332 3.873817 6 7 8 9 10 6 C 0.000000 7 C 1.459182 0.000000 8 C 2.457143 1.422173 0.000000 9 C 2.828834 2.475773 1.431737 0.000000 10 C 2.474828 2.859298 2.433973 1.360827 0.000000 11 H 3.451660 3.945307 3.426012 2.133596 1.087272 12 H 3.915008 3.443361 2.166955 1.087328 2.131833 13 C 3.756184 2.469427 1.424821 2.464973 3.714434 14 C 4.241862 2.830119 2.417708 3.711430 4.839600 15 C 3.786845 2.457658 2.812840 4.243879 5.096215 16 C 2.582114 1.455303 2.466154 3.782732 4.307255 17 C 3.203473 2.596710 3.817432 5.019841 5.312223 18 C 4.477416 3.817432 4.930062 6.237372 6.626039 19 C 5.193165 4.257184 5.078657 6.486246 7.108161 20 C 4.947508 3.755614 4.232899 5.662090 6.485182 21 H 5.856812 4.600481 4.829919 6.228117 7.180317 22 H 6.223693 5.331952 6.133643 7.546705 8.177745 23 C 5.420310 5.019841 6.237372 7.475945 7.714053 24 C 5.431310 5.312223 6.626039 7.714053 7.749991 25 C 4.544354 4.578373 5.891591 6.820345 6.733887 26 C 3.339741 3.203473 4.477416 5.420310 5.431310 27 C 3.086207 3.139548 4.213566 4.855852 4.716279 28 C 4.076813 4.403517 5.405539 5.825827 5.468024 29 C 5.067094 5.460900 6.603174 7.117997 6.723292 30 C 5.253132 5.522155 6.795658 7.532787 7.261178 31 H 6.240016 6.538574 7.839993 8.598842 8.303766 32 H 5.948961 6.441547 7.535626 7.933619 7.437677 33 H 4.409753 4.801998 5.597495 5.775638 5.319479 34 H 2.635397 2.493947 3.327530 3.881504 3.848196 35 H 6.389672 6.367748 7.698042 8.756576 8.727784 36 H 6.380649 5.925621 7.086464 8.376839 8.675682 37 H 5.313638 3.914247 3.410295 4.591402 5.796779 38 H 4.606349 3.443286 2.167449 2.663372 4.016479 39 H 2.163954 2.761750 4.124965 4.881529 4.621242 40 H 3.422654 4.666567 5.842512 6.099230 5.308077 41 H 3.930124 5.388862 6.143072 5.802413 4.608331 42 H 3.439711 4.650541 4.848698 4.019848 2.669193 11 12 13 14 15 11 H 0.000000 12 H 2.473787 0.000000 13 C 4.594914 2.659128 0.000000 14 C 5.804430 4.018141 1.364318 0.000000 15 C 6.156169 4.840721 2.422232 1.424651 0.000000 16 C 5.391019 4.623214 2.837171 2.473615 1.429304 17 C 6.367748 5.925621 4.257184 3.755614 2.457658 18 C 7.698042 7.086464 5.078657 4.232899 2.812840 19 C 8.195146 7.197813 4.843482 3.713848 2.422232 20 C 7.553846 6.235944 3.713848 2.463529 1.424651 21 H 8.219513 6.658499 4.023561 2.663837 2.165034 22 H 9.264715 8.234557 5.810962 4.598500 3.415302 23 C 8.756576 8.376839 6.486246 5.662090 4.243879 24 C 8.727784 8.675682 7.108161 6.485182 5.096215 25 C 7.652227 7.798091 6.573735 6.204745 4.932097 26 C 6.389672 6.380649 5.193165 4.947508 3.786845 27 C 5.557360 5.782962 5.132253 5.232535 4.365271 28 C 6.138775 6.723379 6.400041 6.583013 5.741419 29 C 7.400983 8.055882 7.551890 7.568574 6.550688 30 C 8.060696 8.511529 7.614677 7.398423 6.206077 31 H 9.091715 9.586850 8.628219 8.334758 7.083364 32 H 8.011816 8.847166 8.527912 8.605904 7.621697 33 H 5.832422 6.588756 6.651513 7.023233 6.360275 34 H 4.695980 4.757914 4.288047 4.593241 3.981007 35 H 9.678244 9.731549 8.195146 7.553846 6.156169 36 H 9.731549 9.246422 7.197813 6.235944 4.840721 37 H 6.709859 4.715819 2.137475 1.087147 2.165034 38 H 4.710068 2.395659 1.087070 2.137427 3.415302 39 H 5.555142 5.945206 5.073800 4.992517 3.981007 40 H 5.905627 7.159135 7.037288 7.221973 6.360275 41 H 4.744850 6.714321 7.519238 8.122849 7.621697 42 H 2.421409 4.719070 6.225701 7.170857 7.083364 16 17 18 19 20 16 C 0.000000 17 C 1.455303 0.000000 18 C 2.466154 1.422173 0.000000 19 C 2.837171 2.469427 1.424821 0.000000 20 C 2.473615 2.830119 2.417708 1.364318 0.000000 21 H 3.446450 3.914247 3.410295 2.137475 1.087147 22 H 3.921419 3.443286 2.167449 1.087070 2.137427 23 C 3.782732 2.475773 1.431737 2.464973 3.711430 24 C 4.307255 2.859298 2.433973 3.714434 4.839600 25 C 3.857607 2.495582 2.825969 4.237401 5.071251 26 C 2.582114 1.459182 2.457143 3.756184 4.241862 27 C 3.078933 2.531654 3.762163 4.929352 5.140873 28 C 4.457068 3.795500 4.881218 6.142885 6.466602 29 C 5.289336 4.302286 5.085143 6.456397 7.043004 30 C 5.040855 3.792877 4.237379 5.640541 6.444073 31 H 5.980104 4.650541 4.848698 6.225701 7.170857 32 H 6.353175 5.388862 6.143072 7.519238 8.122849 33 H 5.099567 4.666567 5.842512 7.037288 7.221973 34 H 2.764231 2.761750 4.124965 5.073800 4.992517 35 H 5.391019 3.945307 3.426012 4.594914 5.804430 36 H 4.623214 3.443361 2.166955 2.659128 4.018141 37 H 3.446450 4.600481 4.829919 4.023561 2.663837 38 H 3.921419 5.331952 6.133643 5.810962 4.598500 39 H 2.764231 2.493947 3.327530 4.288047 4.593241 40 H 5.099567 4.801998 5.597495 6.651513 7.023233 41 H 6.353175 6.441547 7.535626 8.527912 8.605904 42 H 5.980104 6.538574 7.839993 8.628219 8.334758 21 22 23 24 25 21 H 0.000000 22 H 2.482745 0.000000 23 C 4.591402 2.663372 0.000000 24 C 5.796779 4.016479 1.360827 0.000000 25 C 6.116005 4.831650 2.419574 1.429788 0.000000 26 C 5.313638 4.606349 2.828834 2.474828 1.431139 27 C 6.173447 5.858518 4.228822 3.741401 2.431036 28 C 7.500409 6.996655 5.043148 4.224120 2.800021 29 C 8.094826 7.158653 4.841529 3.732493 2.434251 30 C 7.488092 6.205005 3.703346 2.467701 1.416184 31 H 8.187369 6.640738 4.019848 2.669193 2.156887 32 H 9.169817 8.189219 5.802413 4.608331 3.420769 33 H 8.222915 7.935720 6.099230 5.308077 3.885949 34 H 5.958533 6.089186 4.881529 4.621242 3.415711 35 H 6.709859 4.710068 2.133596 1.087272 2.173173 36 H 4.715819 2.395659 1.087328 2.131833 3.412315 37 H 2.403795 4.725506 6.228117 7.180317 7.040332 38 H 4.725506 6.729893 7.546705 8.177745 7.617560 39 H 5.603242 5.131094 3.881504 3.848196 3.323074 40 H 8.013566 7.398787 5.775638 5.319479 4.661598 41 H 9.554428 9.413313 7.933619 7.437677 6.477707 42 H 9.173545 9.645282 8.598842 8.303766 7.198495 26 27 28 29 30 26 C 0.000000 27 C 1.417800 0.000000 28 C 2.444931 1.381270 0.000000 29 C 2.843612 2.423147 1.408412 0.000000 30 C 2.464477 2.786496 2.405121 1.378797 0.000000 31 H 3.439711 3.873817 3.398332 2.145959 1.087634 32 H 3.930124 3.405237 2.169391 1.086608 2.144743 33 H 3.422654 2.136856 1.086605 2.165878 3.388909 34 H 2.163954 1.082075 2.127427 3.396459 3.867730 35 H 3.451660 4.599543 4.838832 4.055005 2.681629 36 H 3.915008 5.311107 6.098451 5.805770 4.586749 37 H 5.856812 6.217012 7.563043 8.511823 8.276727 38 H 6.223693 6.051215 7.258312 8.472682 8.616419 39 H 2.635397 3.215614 4.138430 4.560667 4.214546 40 H 4.409753 4.545878 4.840652 4.999659 4.916962 41 H 5.948961 5.500541 5.556177 6.043503 6.481915 42 H 6.240016 5.465012 5.724176 6.694496 7.360748 31 32 33 34 35 31 H 0.000000 32 H 2.481007 0.000000 33 H 4.297071 2.497915 0.000000 34 H 4.954811 4.287978 2.440004 0.000000 35 H 2.421409 4.744850 5.905627 5.555142 0.000000 36 H 4.719070 6.714321 7.159135 5.945206 2.473787 37 H 9.173545 9.554428 8.013566 5.603242 8.219513 38 H 9.645282 9.413313 7.398787 5.131094 9.264715 39 H 4.992986 5.503860 4.889613 3.458654 4.695980 40 H 5.473741 5.591103 5.357353 4.889613 5.832422 41 H 7.150276 6.405690 5.591103 5.503860 8.011816 42 H 8.255391 7.150276 5.473741 4.992986 9.091715 36 37 38 39 40 36 H 0.000000 37 H 6.658499 0.000000 38 H 8.234557 2.482745 0.000000 39 H 4.757914 5.958533 6.089186 0.000000 40 H 6.588756 8.222915 7.935720 2.440004 0.000000 41 H 8.847166 9.169817 8.189219 4.287978 2.497915 42 H 9.586850 8.187369 6.640738 4.954811 4.297071 41 42 41 H 0.000000 42 H 2.481007 0.000000 Stoichiometry C26H16 Framework group C2[C2(CC),X(C24H16)] Deg. of freedom 60 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 2.859567 -1.166788 2 6 0 -0.506164 3.190391 -2.447386 3 6 0 -1.414853 2.374379 -3.087299 4 6 0 -1.860501 1.202837 -2.445028 5 6 0 -1.352747 0.840186 -1.212723 6 6 0 -0.378612 1.626383 -0.547056 7 6 0 0.162903 1.288095 0.765017 8 6 0 0.785786 2.336432 1.496851 9 6 0 1.155241 3.554977 0.842232 10 6 0 0.827444 3.785621 -0.458230 11 1 0 1.125263 4.706472 -0.953706 12 1 0 1.702285 4.298407 1.416980 13 6 0 0.994238 2.208239 2.900500 14 6 0 0.518295 1.117414 3.567540 15 6 0 0.000000 0.000000 2.851727 16 6 0 0.000000 0.000000 1.422423 17 6 0 -0.162903 -1.288095 0.765017 18 6 0 -0.785786 -2.336432 1.496851 19 6 0 -0.994238 -2.208239 2.900500 20 6 0 -0.518295 -1.117414 3.567540 21 1 0 -0.560570 -1.063165 4.652509 22 1 0 -1.459116 -3.032136 3.436042 23 6 0 -1.155241 -3.554977 0.842232 24 6 0 -0.827444 -3.785621 -0.458230 25 6 0 0.000000 -2.859567 -1.166788 26 6 0 0.378612 -1.626383 -0.547056 27 6 0 1.352747 -0.840186 -1.212723 28 6 0 1.860501 -1.202837 -2.445028 29 6 0 1.414853 -2.374379 -3.087299 30 6 0 0.506164 -3.190391 -2.447386 31 1 0 0.185129 -4.123542 -2.904676 32 1 0 1.805537 -2.645421 -4.064345 33 1 0 2.615214 -0.579624 -2.916964 34 1 0 1.728465 0.054577 -0.734056 35 1 0 -1.125263 -4.706472 -0.953706 36 1 0 -1.702285 -4.298407 1.416980 37 1 0 0.560570 1.063165 4.652509 38 1 0 1.459116 3.032136 3.436042 39 1 0 -1.728465 -0.054577 -0.734056 40 1 0 -2.615214 0.579624 -2.916964 41 1 0 -1.805537 2.645421 -4.064345 42 1 0 -0.185129 4.123542 -2.904676 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2864323 0.2376781 0.1547384 Standard basis: 6-31G(d) (6D, 7F) There are 214 symmetry adapted cartesian basis functions of A symmetry. There are 208 symmetry adapted cartesian basis functions of B symmetry. There are 214 symmetry adapted basis functions of A symmetry. There are 208 symmetry adapted basis functions of B symmetry. 422 basis functions, 792 primitive gaussians, 422 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2119.2912739808 Hartrees. NAtoms= 42 NActive= 42 NUniq= 22 SFac= 3.64D+00 NAtFMM= 60 NAOKFM=F Big=F 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= 422 RedAO= T EigKep= 1.38D-04 NBF= 214 208 NBsUse= 422 1.00D-06 EigRej= -1.00D+00 NBFU= 214 208 Initial guess from the checkpoint file: "/scratch/webmo-13362/385220/Gau-12935.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000433 Ang= 0.05 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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= 0 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) = -1000.44296132 A.U. after 10 cycles NFock= 10 Conv=0.54D-08 -V/T= 2.0098 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000069791 0.000040892 -0.000002886 2 6 -0.000024100 -0.000010922 -0.000018737 3 6 0.000029300 -0.000025040 0.000016623 4 6 -0.000013405 0.000021257 0.000029829 5 6 -0.000015122 -0.000039860 -0.000043026 6 6 -0.000041247 0.000003589 0.000035329 7 6 -0.000045874 0.000004888 -0.000048675 8 6 0.000049453 -0.000017984 0.000036818 9 6 -0.000011591 0.000007901 -0.000026311 10 6 -0.000022027 -0.000029318 0.000028826 11 1 -0.000002320 0.000008050 -0.000008331 12 1 0.000000008 -0.000010292 0.000002255 13 6 -0.000033829 -0.000010159 -0.000001745 14 6 0.000023921 0.000011519 -0.000024341 15 6 0.000001390 -0.000023485 0.000063560 16 6 -0.000000966 0.000016321 -0.000044170 17 6 0.000043893 0.000028574 -0.000041886 18 6 -0.000047740 -0.000010968 0.000041536 19 6 0.000033878 0.000009334 0.000003978 20 6 -0.000025001 0.000006728 -0.000025041 21 1 0.000009058 0.000000291 0.000001755 22 1 -0.000006149 -0.000001089 -0.000013232 23 6 0.000010457 0.000011262 -0.000025552 24 6 0.000023534 0.000003855 0.000040087 25 6 -0.000070425 -0.000030188 -0.000026084 26 6 0.000042521 -0.000025103 0.000022895 27 6 0.000014020 0.000058467 -0.000007331 28 6 0.000014239 -0.000035348 0.000008309 29 6 -0.000028280 0.000007806 0.000030019 30 6 0.000023515 0.000020820 -0.000008050 31 1 -0.000002269 -0.000007301 -0.000005548 32 1 0.000003092 -0.000012764 -0.000013825 33 1 -0.000008480 0.000020958 0.000012198 34 1 0.000004920 -0.000028488 0.000005510 35 1 0.000001883 -0.000000669 -0.000011645 36 1 0.000000225 0.000006354 0.000008401 37 1 -0.000008987 -0.000001491 0.000001492 38 1 0.000005650 0.000009515 -0.000009572 39 1 -0.000004298 0.000017996 0.000022887 40 1 0.000008645 -0.000023732 -0.000004689 41 1 -0.000003440 0.000018640 -0.000002078 42 1 0.000002158 0.000009186 0.000000447 ------------------------------------------------------------------- Cartesian Forces: Max 0.000070425 RMS 0.000024458 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000032034 RMS 0.000010963 Search for a local minimum. Step number 9 out of a maximum of 252 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 4 3 5 6 7 8 9 DE= -3.86D-06 DEPred=-3.26D-06 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 1.64D-02 DXNew= 7.8063D-01 4.9077D-02 Trust test= 1.18D+00 RLast= 1.64D-02 DXMaxT set to 4.64D-01 ITU= 1 1 1 1 0 -1 1 1 0 Eigenvalues --- 0.01600 0.02654 0.02685 0.02698 0.02722 Eigenvalues --- 0.02755 0.02782 0.02791 0.02800 0.02804 Eigenvalues --- 0.02805 0.02806 0.02824 0.02826 0.02838 Eigenvalues --- 0.02842 0.02846 0.02848 0.02855 0.02857 Eigenvalues --- 0.02873 0.02877 0.02885 0.02885 0.02888 Eigenvalues --- 0.02890 0.02891 0.02892 0.02895 0.02898 Eigenvalues --- 0.02901 0.02903 0.02904 0.02909 0.02913 Eigenvalues --- 0.02931 0.02947 0.03009 0.08536 0.15763 Eigenvalues --- 0.15930 0.15934 0.15954 0.15962 0.15980 Eigenvalues --- 0.15988 0.15990 0.15990 0.15994 0.15995 Eigenvalues --- 0.15996 0.15999 0.16000 0.16000 0.16058 Eigenvalues --- 0.21957 0.21996 0.22299 0.22371 0.22446 Eigenvalues --- 0.22581 0.22655 0.22755 0.23671 0.23877 Eigenvalues --- 0.23968 0.24253 0.24255 0.24460 0.24569 Eigenvalues --- 0.24628 0.24728 0.32680 0.33162 0.33162 Eigenvalues --- 0.33162 0.33167 0.33168 0.33172 0.33175 Eigenvalues --- 0.33190 0.33193 0.33209 0.33216 0.33241 Eigenvalues --- 0.33247 0.33616 0.34229 0.34549 0.44016 Eigenvalues --- 0.44396 0.45462 0.46665 0.46960 0.49133 Eigenvalues --- 0.49699 0.50051 0.50095 0.50544 0.51151 Eigenvalues --- 0.53419 0.53829 0.54743 0.55045 0.55309 Eigenvalues --- 0.55473 0.55509 0.55971 0.55975 0.56196 Eigenvalues --- 0.56337 0.56338 0.56344 0.57223 0.57275 Eigenvalues --- 0.57360 0.57364 0.57386 0.58167 0.77128 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 RFO step: Lambda=-8.53154010D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.24897 -0.31627 0.06676 0.00054 Iteration 1 RMS(Cart)= 0.00073551 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000008 ClnCor: largest displacement from symmetrization is 4.52D-11 for atom 35. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67620 0.00000 0.00000 0.00001 0.00001 2.67621 R2 2.70446 -0.00003 -0.00008 -0.00002 -0.00010 2.70436 R3 2.70191 0.00002 0.00003 0.00003 0.00006 2.70197 R4 2.60555 0.00002 -0.00002 0.00005 0.00002 2.60557 R5 2.05533 0.00000 0.00003 -0.00004 -0.00001 2.05532 R6 2.66151 -0.00002 -0.00001 -0.00002 -0.00003 2.66148 R7 2.05339 0.00000 0.00005 -0.00005 0.00000 2.05339 R8 2.61022 0.00002 -0.00003 0.00006 0.00003 2.61025 R9 2.05339 0.00000 0.00005 -0.00004 0.00001 2.05340 R10 2.67925 -0.00001 -0.00001 0.00000 -0.00001 2.67925 R11 2.04483 -0.00001 0.00012 -0.00018 -0.00007 2.04476 R12 2.75745 0.00003 0.00009 0.00006 0.00016 2.75761 R13 2.68752 -0.00003 -0.00009 -0.00002 -0.00011 2.68741 R14 2.75012 0.00003 0.00009 0.00004 0.00013 2.75025 R15 2.70559 0.00001 0.00005 0.00000 0.00005 2.70565 R16 2.69252 0.00002 0.00001 0.00003 0.00005 2.69257 R17 2.57159 0.00002 -0.00005 0.00006 0.00000 2.57159 R18 2.05475 0.00000 0.00004 -0.00005 -0.00001 2.05474 R19 2.05465 0.00000 0.00005 -0.00005 -0.00001 2.05464 R20 2.57819 0.00001 -0.00005 0.00004 -0.00001 2.57818 R21 2.05427 0.00000 0.00004 -0.00003 0.00000 2.05427 R22 2.69220 0.00001 0.00002 0.00001 0.00003 2.69223 R23 2.05441 0.00000 0.00005 -0.00005 -0.00001 2.05440 R24 2.70099 -0.00003 -0.00011 -0.00001 -0.00011 2.70088 R25 2.69220 0.00001 0.00002 0.00001 0.00003 2.69223 R26 2.75012 0.00003 0.00009 0.00004 0.00013 2.75025 R27 2.68752 -0.00003 -0.00009 -0.00002 -0.00011 2.68741 R28 2.75745 0.00003 0.00009 0.00006 0.00016 2.75761 R29 2.69252 0.00002 0.00001 0.00003 0.00005 2.69257 R30 2.70559 0.00001 0.00005 0.00000 0.00005 2.70565 R31 2.57819 0.00001 -0.00005 0.00004 -0.00001 2.57818 R32 2.05427 0.00000 0.00004 -0.00003 0.00000 2.05427 R33 2.05441 0.00000 0.00005 -0.00005 -0.00001 2.05440 R34 2.57159 0.00002 -0.00005 0.00006 0.00000 2.57159 R35 2.05475 0.00000 0.00004 -0.00005 -0.00001 2.05474 R36 2.70191 0.00002 0.00003 0.00003 0.00006 2.70197 R37 2.05465 0.00000 0.00005 -0.00005 -0.00001 2.05464 R38 2.70446 -0.00003 -0.00008 -0.00002 -0.00010 2.70436 R39 2.67620 0.00000 0.00000 0.00001 0.00001 2.67621 R40 2.67925 -0.00001 -0.00001 0.00000 -0.00001 2.67925 R41 2.61022 0.00002 -0.00003 0.00006 0.00003 2.61025 R42 2.04483 -0.00001 0.00012 -0.00018 -0.00007 2.04476 R43 2.66151 -0.00002 -0.00001 -0.00002 -0.00003 2.66148 R44 2.05339 0.00000 0.00005 -0.00004 0.00001 2.05340 R45 2.60555 0.00002 -0.00002 0.00005 0.00002 2.60557 R46 2.05339 0.00000 0.00005 -0.00005 0.00000 2.05339 R47 2.05533 0.00000 0.00003 -0.00004 -0.00001 2.05532 A1 2.09245 0.00001 0.00008 0.00003 0.00010 2.09255 A2 2.09863 -0.00001 -0.00012 0.00001 -0.00011 2.09852 A3 2.09048 0.00000 0.00006 -0.00003 0.00003 2.09050 A4 2.11411 0.00000 -0.00002 0.00004 0.00002 2.11413 A5 2.06589 0.00000 0.00004 -0.00004 0.00001 2.06590 A6 2.10269 0.00000 -0.00002 0.00000 -0.00002 2.10267 A7 2.08195 -0.00001 -0.00003 -0.00005 -0.00008 2.08187 A8 2.10209 0.00000 0.00003 0.00000 0.00003 2.10212 A9 2.09875 0.00001 -0.00001 0.00004 0.00004 2.09878 A10 2.10473 0.00000 0.00003 -0.00001 0.00002 2.10475 A11 2.09300 0.00001 0.00001 0.00005 0.00006 2.09306 A12 2.08543 -0.00001 -0.00004 -0.00004 -0.00008 2.08535 A13 2.12451 0.00001 0.00001 0.00006 0.00008 2.12459 A14 2.07615 -0.00003 -0.00012 -0.00009 -0.00022 2.07593 A15 2.08220 0.00001 0.00011 0.00003 0.00014 2.08234 A16 2.04460 -0.00001 -0.00005 -0.00006 -0.00011 2.04449 A17 2.08399 0.00001 0.00004 0.00004 0.00008 2.08407 A18 2.15148 0.00000 0.00001 0.00003 0.00004 2.15152 A19 2.04244 -0.00001 -0.00009 0.00003 -0.00007 2.04238 A20 2.17711 0.00000 0.00005 0.00000 0.00005 2.17716 A21 2.05897 0.00001 0.00003 -0.00002 0.00001 2.05898 A22 2.10031 0.00001 0.00011 -0.00002 0.00009 2.10040 A23 2.09983 0.00001 0.00003 0.00003 0.00006 2.09989 A24 2.08202 -0.00001 -0.00014 -0.00001 -0.00015 2.08187 A25 2.11651 0.00000 -0.00004 0.00003 -0.00001 2.11650 A26 2.06015 0.00000 0.00005 -0.00005 0.00000 2.06015 A27 2.10650 0.00000 -0.00001 0.00002 0.00001 2.10651 A28 2.09811 -0.00001 -0.00005 0.00001 -0.00004 2.09807 A29 2.07286 0.00001 0.00004 0.00002 0.00006 2.07292 A30 2.10954 -0.00001 0.00001 -0.00003 -0.00002 2.10952 A31 2.09734 -0.00001 -0.00002 -0.00003 -0.00006 2.09729 A32 2.07111 0.00002 0.00006 0.00004 0.00010 2.07121 A33 2.11098 -0.00001 -0.00004 -0.00002 -0.00006 2.11092 A34 2.10409 0.00000 -0.00001 -0.00002 -0.00003 2.10406 A35 2.11095 -0.00001 -0.00004 0.00000 -0.00004 2.11091 A36 2.06741 0.00001 0.00006 0.00001 0.00007 2.06748 A37 2.09722 0.00001 0.00007 0.00002 0.00009 2.09731 A38 2.08874 -0.00002 -0.00014 -0.00004 -0.00018 2.08856 A39 2.09722 0.00001 0.00007 0.00002 0.00009 2.09731 A40 2.03950 -0.00001 -0.00006 -0.00001 -0.00008 2.03943 A41 2.20418 0.00001 0.00012 0.00003 0.00015 2.20433 A42 2.03950 -0.00001 -0.00006 -0.00001 -0.00008 2.03943 A43 2.05897 0.00001 0.00003 -0.00002 0.00001 2.05898 A44 2.17711 0.00000 0.00005 0.00000 0.00005 2.17716 A45 2.04244 -0.00001 -0.00009 0.00003 -0.00007 2.04238 A46 2.09983 0.00001 0.00003 0.00003 0.00006 2.09989 A47 2.10031 0.00001 0.00011 -0.00002 0.00009 2.10040 A48 2.08202 -0.00001 -0.00014 -0.00001 -0.00015 2.08187 A49 2.09734 -0.00001 -0.00002 -0.00003 -0.00006 2.09729 A50 2.07111 0.00002 0.00006 0.00004 0.00010 2.07121 A51 2.11098 -0.00001 -0.00004 -0.00002 -0.00006 2.11092 A52 2.10409 0.00000 -0.00001 -0.00002 -0.00003 2.10406 A53 2.06741 0.00001 0.00006 0.00001 0.00007 2.06748 A54 2.11095 -0.00001 -0.00004 0.00000 -0.00004 2.11091 A55 2.11651 0.00000 -0.00004 0.00003 -0.00001 2.11650 A56 2.06015 0.00000 0.00005 -0.00005 0.00000 2.06015 A57 2.10650 0.00000 -0.00001 0.00002 0.00001 2.10651 A58 2.09811 -0.00001 -0.00005 0.00001 -0.00004 2.09807 A59 2.10954 -0.00001 0.00001 -0.00003 -0.00002 2.10952 A60 2.07286 0.00001 0.00004 0.00002 0.00006 2.07292 A61 2.09048 0.00000 0.00006 -0.00003 0.00003 2.09050 A62 2.09863 -0.00001 -0.00012 0.00001 -0.00011 2.09852 A63 2.09245 0.00001 0.00008 0.00003 0.00010 2.09255 A64 2.08399 0.00001 0.00004 0.00004 0.00008 2.08407 A65 2.15148 0.00000 0.00001 0.00003 0.00004 2.15152 A66 2.04460 -0.00001 -0.00005 -0.00006 -0.00011 2.04449 A67 2.12451 0.00001 0.00001 0.00006 0.00008 2.12459 A68 2.08220 0.00001 0.00011 0.00003 0.00014 2.08234 A69 2.07615 -0.00003 -0.00012 -0.00009 -0.00022 2.07593 A70 2.10473 0.00000 0.00003 -0.00001 0.00002 2.10475 A71 2.08543 -0.00001 -0.00004 -0.00004 -0.00008 2.08535 A72 2.09300 0.00001 0.00001 0.00005 0.00006 2.09306 A73 2.08195 -0.00001 -0.00003 -0.00005 -0.00008 2.08187 A74 2.09875 0.00001 -0.00001 0.00004 0.00004 2.09878 A75 2.10209 0.00000 0.00003 0.00000 0.00003 2.10212 A76 2.11411 0.00000 -0.00002 0.00004 0.00002 2.11413 A77 2.06589 0.00000 0.00004 -0.00004 0.00001 2.06590 A78 2.10269 0.00000 -0.00002 0.00000 -0.00002 2.10267 D1 0.05669 -0.00001 -0.00018 -0.00012 -0.00031 0.05639 D2 -3.11856 -0.00001 -0.00003 -0.00022 -0.00024 -3.11881 D3 -3.02338 -0.00002 -0.00039 -0.00033 -0.00072 -3.02410 D4 0.08455 -0.00002 -0.00024 -0.00042 -0.00066 0.08389 D5 -0.09576 0.00001 0.00016 0.00016 0.00032 -0.09544 D6 3.12774 0.00000 0.00026 -0.00001 0.00025 3.12799 D7 2.98460 0.00002 0.00036 0.00037 0.00073 2.98533 D8 -0.07509 0.00001 0.00046 0.00019 0.00066 -0.07443 D9 2.97638 0.00001 -0.00007 0.00022 0.00015 2.97653 D10 -0.08731 0.00001 -0.00004 0.00020 0.00016 -0.08715 D11 -0.10376 0.00000 -0.00028 0.00001 -0.00027 -0.10403 D12 3.11574 0.00000 -0.00024 -0.00001 -0.00026 3.11548 D13 0.01684 0.00000 0.00005 0.00000 0.00005 0.01689 D14 3.12799 0.00000 -0.00008 -0.00014 -0.00022 3.12777 D15 -3.09038 0.00000 -0.00011 0.00010 -0.00001 -3.09039 D16 0.02077 -0.00001 -0.00024 -0.00004 -0.00028 0.02048 D17 -0.04873 0.00000 0.00011 0.00009 0.00020 -0.04854 D18 3.08570 0.00001 0.00010 0.00024 0.00034 3.08604 D19 3.12325 0.00001 0.00024 0.00023 0.00047 3.12371 D20 -0.02551 0.00001 0.00023 0.00038 0.00061 -0.02489 D21 0.00606 0.00000 -0.00013 -0.00005 -0.00018 0.00588 D22 3.12025 -0.00001 -0.00004 -0.00028 -0.00032 3.11994 D23 -3.12840 -0.00001 -0.00012 -0.00021 -0.00033 -3.12873 D24 -0.01421 -0.00001 -0.00003 -0.00043 -0.00046 -0.01467 D25 0.06558 0.00000 -0.00001 -0.00007 -0.00008 0.06550 D26 3.12182 0.00000 -0.00011 0.00011 -0.00001 3.12181 D27 -3.04852 0.00000 -0.00009 0.00016 0.00006 -3.04846 D28 0.00773 0.00001 -0.00020 0.00033 0.00013 0.00786 D29 0.25338 -0.00002 -0.00033 -0.00025 -0.00058 0.25280 D30 -2.99420 -0.00001 -0.00051 -0.00017 -0.00068 -2.99488 D31 -2.80103 -0.00002 -0.00022 -0.00042 -0.00065 -2.80167 D32 0.23457 -0.00002 -0.00040 -0.00035 -0.00075 0.23383 D33 -0.26407 0.00001 0.00000 0.00012 0.00012 -0.26395 D34 2.82853 0.00001 -0.00005 0.00006 0.00001 2.82854 D35 2.97611 0.00001 0.00016 0.00005 0.00021 2.97632 D36 -0.21447 0.00001 0.00011 -0.00001 0.00010 -0.21437 D37 -2.63702 -0.00001 0.00007 -0.00001 0.00007 -2.63695 D38 0.50457 -0.00001 0.00007 -0.00001 0.00007 0.50464 D39 0.39767 -0.00001 -0.00011 0.00007 -0.00004 0.39762 D40 -2.74393 -0.00001 -0.00011 0.00007 -0.00004 -2.74397 D41 0.09323 0.00000 0.00021 0.00008 0.00029 0.09352 D42 -3.05523 0.00000 0.00018 0.00011 0.00029 -3.05494 D43 -2.99986 0.00000 0.00025 0.00014 0.00039 -2.99947 D44 0.13486 0.00000 0.00023 0.00017 0.00040 0.13526 D45 -0.07603 0.00000 -0.00003 -0.00008 -0.00011 -0.07614 D46 -3.12555 0.00000 0.00000 0.00011 0.00011 -3.12544 D47 3.01709 0.00000 -0.00007 -0.00015 -0.00022 3.01687 D48 -0.03244 0.00000 -0.00004 0.00004 0.00000 -0.03244 D49 0.09698 -0.00001 -0.00006 -0.00014 -0.00020 0.09678 D50 -3.12417 0.00000 -0.00009 -0.00012 -0.00021 -3.12438 D51 -3.03756 -0.00001 -0.00003 -0.00017 -0.00020 -3.03776 D52 0.02447 0.00000 -0.00006 -0.00015 -0.00021 0.02426 D53 0.17503 0.00000 -0.00006 0.00012 0.00005 0.17509 D54 -3.00845 0.00000 0.00004 0.00002 0.00006 -3.00839 D55 -3.06076 0.00000 -0.00009 -0.00007 -0.00016 -3.06092 D56 0.03894 0.00000 0.00001 -0.00016 -0.00016 0.03878 D57 0.02318 0.00000 0.00008 -0.00006 0.00003 0.02321 D58 -3.11841 0.00000 0.00008 -0.00006 0.00003 -3.11838 D59 -3.07754 0.00000 -0.00001 0.00003 0.00002 -3.07752 D60 0.06405 0.00000 -0.00001 0.00003 0.00002 0.06407 D61 -0.30850 0.00001 0.00001 -0.00004 -0.00003 -0.30853 D62 2.83309 0.00001 0.00001 -0.00004 -0.00003 2.83307 D63 2.83309 0.00001 0.00001 -0.00004 -0.00003 2.83307 D64 -0.30850 0.00001 0.00001 -0.00004 -0.00003 -0.30853 D65 -3.11841 0.00000 0.00008 -0.00006 0.00003 -3.11838 D66 0.06405 0.00000 -0.00001 0.00003 0.00002 0.06407 D67 0.02318 0.00000 0.00008 -0.00006 0.00003 0.02321 D68 -3.07754 0.00000 -0.00001 0.00003 0.00002 -3.07752 D69 -2.74393 -0.00001 -0.00011 0.00007 -0.00004 -2.74397 D70 0.50457 -0.00001 0.00007 -0.00001 0.00007 0.50464 D71 0.39767 -0.00001 -0.00011 0.00007 -0.00004 0.39762 D72 -2.63702 -0.00001 0.00007 -0.00001 0.00007 -2.63695 D73 -0.21447 0.00001 0.00011 -0.00001 0.00010 -0.21437 D74 2.97611 0.00001 0.00016 0.00005 0.00021 2.97632 D75 2.82853 0.00001 -0.00005 0.00006 0.00001 2.82854 D76 -0.26407 0.00001 0.00000 0.00012 0.00012 -0.26395 D77 -2.99420 -0.00001 -0.00051 -0.00017 -0.00068 -2.99488 D78 0.23457 -0.00002 -0.00040 -0.00035 -0.00075 0.23383 D79 0.25338 -0.00002 -0.00033 -0.00025 -0.00058 0.25280 D80 -2.80103 -0.00002 -0.00022 -0.00042 -0.00065 -2.80167 D81 -0.07603 0.00000 -0.00003 -0.00008 -0.00011 -0.07614 D82 -3.12555 0.00000 0.00000 0.00011 0.00011 -3.12544 D83 3.01709 0.00000 -0.00007 -0.00015 -0.00022 3.01687 D84 -0.03244 0.00000 -0.00004 0.00004 0.00000 -0.03244 D85 0.09323 0.00000 0.00021 0.00008 0.00029 0.09352 D86 -3.05523 0.00000 0.00018 0.00011 0.00029 -3.05494 D87 -2.99986 0.00000 0.00025 0.00014 0.00039 -2.99947 D88 0.13486 0.00000 0.00023 0.00017 0.00040 0.13526 D89 0.17503 0.00000 -0.00006 0.00012 0.00005 0.17509 D90 -3.00845 0.00000 0.00004 0.00002 0.00006 -3.00839 D91 -3.06076 0.00000 -0.00009 -0.00007 -0.00016 -3.06092 D92 0.03894 0.00000 0.00001 -0.00016 -0.00016 0.03878 D93 0.09698 -0.00001 -0.00006 -0.00014 -0.00020 0.09678 D94 -3.12417 0.00000 -0.00009 -0.00012 -0.00021 -3.12438 D95 -3.03756 -0.00001 -0.00003 -0.00017 -0.00020 -3.03776 D96 0.02447 0.00000 -0.00006 -0.00015 -0.00021 0.02426 D97 -0.10376 0.00000 -0.00028 0.00001 -0.00027 -0.10403 D98 2.97638 0.00001 -0.00007 0.00022 0.00015 2.97653 D99 3.11574 0.00000 -0.00024 -0.00001 -0.00026 3.11548 D100 -0.08731 0.00001 -0.00004 0.00020 0.00016 -0.08715 D101 -0.07509 0.00001 0.00046 0.00019 0.00066 -0.07443 D102 2.98460 0.00002 0.00036 0.00037 0.00073 2.98533 D103 3.12774 0.00000 0.00026 -0.00001 0.00025 3.12799 D104 -0.09576 0.00001 0.00016 0.00016 0.00032 -0.09544 D105 -3.02338 -0.00002 -0.00039 -0.00033 -0.00072 -3.02410 D106 0.08455 -0.00002 -0.00024 -0.00042 -0.00066 0.08389 D107 0.05669 -0.00001 -0.00018 -0.00012 -0.00031 0.05639 D108 -3.11856 -0.00001 -0.00003 -0.00022 -0.00024 -3.11881 D109 3.12182 0.00000 -0.00011 0.00011 -0.00001 3.12181 D110 0.00773 0.00001 -0.00020 0.00033 0.00013 0.00786 D111 0.06558 0.00000 -0.00001 -0.00007 -0.00008 0.06550 D112 -3.04852 0.00000 -0.00009 0.00016 0.00006 -3.04846 D113 0.00606 0.00000 -0.00013 -0.00005 -0.00018 0.00588 D114 -3.12840 -0.00001 -0.00012 -0.00021 -0.00033 -3.12873 D115 3.12025 -0.00001 -0.00004 -0.00028 -0.00032 3.11994 D116 -0.01421 -0.00001 -0.00003 -0.00043 -0.00046 -0.01467 D117 -0.04873 0.00000 0.00011 0.00009 0.00020 -0.04854 D118 3.12325 0.00001 0.00024 0.00023 0.00047 3.12371 D119 3.08570 0.00001 0.00010 0.00024 0.00034 3.08604 D120 -0.02551 0.00001 0.00023 0.00038 0.00061 -0.02489 D121 0.01684 0.00000 0.00005 0.00000 0.00005 0.01689 D122 -3.09038 0.00000 -0.00011 0.00010 -0.00001 -3.09039 D123 3.12799 0.00000 -0.00008 -0.00014 -0.00022 3.12777 D124 0.02077 -0.00001 -0.00024 -0.00004 -0.00028 0.02048 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.003831 0.001800 NO RMS Displacement 0.000736 0.001200 YES Predicted change in Energy=-1.714599D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.141190 0.123129 0.119526 2 6 0 -0.118608 0.246993 1.530107 3 6 0 1.072563 0.333989 2.219062 4 6 0 2.285209 0.319424 1.502921 5 6 0 2.289381 0.161850 0.130658 6 6 0 1.087234 0.016979 -0.606908 7 6 0 1.051076 -0.127421 -2.058561 8 6 0 -0.182163 0.159855 -2.705868 9 6 0 -1.392752 0.253253 -1.947115 10 6 0 -1.382229 0.178755 -0.588368 11 1 0 -2.307114 0.234509 -0.019481 12 1 0 -2.325572 0.392610 -2.488130 13 6 0 -0.216268 0.416622 -4.106973 14 6 0 0.944456 0.476373 -4.821465 15 6 0 2.178756 0.077138 -4.232574 16 6 0 2.208068 -0.418130 -2.892204 17 6 0 3.392023 -1.164405 -2.492920 18 6 0 4.595241 -0.944443 -3.218381 19 6 0 4.571772 -0.228410 -4.450020 20 6 0 3.383690 0.174076 -4.986506 21 1 0 3.338766 0.610812 -5.981054 22 1 0 5.504843 -0.088848 -4.990046 23 6 0 5.832671 -1.491356 -2.749758 24 6 0 5.875483 -2.318019 -1.669643 25 6 0 4.663509 -2.753489 -1.048457 26 6 0 3.409684 -2.218144 -1.483576 27 6 0 2.234860 -2.824693 -0.971678 28 6 0 2.289575 -3.836270 -0.032704 29 6 0 3.528543 -4.295557 0.454734 30 6 0 4.693445 -3.764736 -0.057461 31 1 0 5.660788 -4.138554 0.270334 32 1 0 3.564568 -5.080175 1.205597 33 1 0 1.366507 -4.283611 0.325840 34 1 0 1.269585 -2.506396 -1.342810 35 1 0 6.820680 -2.716987 -1.309672 36 1 0 6.741915 -1.232354 -3.286848 37 1 0 0.944878 0.791568 -5.861913 38 1 0 -1.171312 0.648305 -4.571669 39 1 0 3.235044 0.174933 -0.395040 40 1 0 3.227652 0.439417 2.030299 41 1 0 1.076604 0.441638 3.300317 42 1 0 -1.067214 0.304236 2.059078 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.416189 0.000000 3 C 2.434277 1.378808 0.000000 4 C 2.799951 2.405061 1.408397 0.000000 5 C 2.430905 2.786416 2.423161 1.381287 0.000000 6 C 1.431083 2.464507 2.843733 2.444995 1.417797 7 C 2.495663 3.793005 4.302489 3.795644 2.531750 8 C 2.825930 4.237348 5.085232 4.881321 3.762235 9 C 2.419576 3.703317 4.841624 5.043266 4.228900 10 C 1.429821 2.467657 3.732527 4.224143 3.741391 11 H 2.173236 2.681593 4.055019 4.838838 4.599520 12 H 3.412333 4.586734 5.805894 6.098619 5.311223 13 C 4.237342 5.640477 6.456518 6.143106 4.929574 14 C 5.071174 6.444004 7.043131 6.466847 5.141135 15 C 4.932042 6.206064 6.550820 5.741598 4.365456 16 C 3.857783 5.041095 5.289621 4.457248 3.079072 17 C 4.578888 5.522800 5.461488 4.403809 3.139735 18 C 5.891953 6.796177 6.603744 5.405951 4.213898 19 C 6.573914 7.614959 7.552312 6.400469 5.132663 20 C 6.204752 7.398490 7.568824 6.583347 5.232880 21 H 7.040242 8.276674 8.512004 7.563384 6.217379 22 H 7.617765 8.616750 8.473201 7.258881 6.051748 23 C 6.821024 7.533713 7.118967 5.826551 4.856418 24 C 6.735034 7.262700 6.724821 5.469126 4.717093 25 C 5.720511 6.206490 5.753615 4.648509 3.940304 26 C 4.545349 5.254334 5.068041 4.077114 3.086293 27 C 3.940304 4.607927 4.637782 4.001456 3.183953 28 C 4.648509 4.991469 4.893120 4.430345 4.001456 29 C 5.753615 5.923925 5.529682 4.893120 4.637782 30 C 6.206490 6.462987 5.923925 4.991469 4.607927 31 H 7.200530 7.363523 6.697238 5.726026 5.466203 32 H 6.479704 6.484582 6.045690 5.557052 5.500947 33 H 4.662089 4.917539 4.999292 4.839160 4.544438 34 H 3.323119 4.214485 4.559993 4.137021 3.214130 35 H 7.653529 8.062458 7.402788 6.140111 5.558320 36 H 7.798580 8.512243 8.056676 6.723996 5.783443 37 H 6.115879 7.487959 8.094927 7.500680 6.173746 38 H 4.831591 6.204910 7.158756 6.996882 5.858747 39 H 3.415613 3.867604 3.396343 2.127280 1.082038 40 H 3.885896 3.388904 2.165908 1.086611 2.136828 41 H 3.420804 2.144775 1.086608 2.169400 3.405268 42 H 2.156892 1.087631 2.145955 3.398276 3.873733 6 7 8 9 10 6 C 0.000000 7 C 1.459265 0.000000 8 C 2.457115 1.422115 0.000000 9 C 2.828835 2.475808 1.431767 0.000000 10 C 2.474826 2.859403 2.433993 1.360829 0.000000 11 H 3.451664 3.945412 3.426027 2.133584 1.087268 12 H 3.915014 3.443358 2.166977 1.087323 2.131836 13 C 3.756233 2.469440 1.424847 2.464912 3.714381 14 C 4.241924 2.830119 2.417686 3.711363 4.839541 15 C 3.786885 2.457609 2.812759 4.243820 5.096193 16 C 2.582279 1.455371 2.466169 3.782837 4.307455 17 C 3.203867 2.596929 3.817566 5.020132 5.312710 18 C 4.477749 3.817566 4.930084 6.237519 6.626363 19 C 5.193432 4.257297 5.078653 6.486300 7.108325 20 C 4.947653 3.755643 4.232827 5.662029 6.485186 21 H 5.856917 4.600486 4.829819 6.227983 7.180218 22 H 6.224016 5.332086 6.133625 7.546740 8.177906 23 C 5.420891 5.020132 6.237519 7.476272 7.714640 24 C 5.432214 5.312710 6.626363 7.714640 7.750963 25 C 4.545349 4.578888 5.891953 6.821024 6.735034 26 C 3.340374 3.203867 4.477749 5.420891 5.432214 27 C 3.086293 3.139735 4.213898 4.856418 4.717093 28 C 4.077114 4.403809 5.405951 5.826551 5.469126 29 C 5.068041 5.461488 6.603744 7.118967 6.724821 30 C 5.254334 5.522800 6.796177 7.533713 7.262700 31 H 6.241427 6.539296 7.840546 8.599853 8.305457 32 H 5.950070 6.442215 7.536276 7.934738 7.439453 33 H 4.409431 4.801956 5.597679 5.776068 5.320154 34 H 2.634811 2.493907 3.327821 3.881867 3.848551 35 H 6.390685 6.368282 7.698402 8.757233 8.728879 36 H 6.381092 5.925809 7.086511 8.377035 8.676102 37 H 5.313693 3.914244 3.410265 4.591290 5.796658 38 H 4.606401 3.443322 2.167537 2.663341 4.016423 39 H 2.164007 2.761962 4.125221 4.881758 4.621320 40 H 3.422675 4.666644 5.842625 6.099395 5.308142 41 H 3.930249 5.389068 6.143138 5.802478 4.608344 42 H 3.439715 4.650637 4.848595 4.019721 2.669073 11 12 13 14 15 11 H 0.000000 12 H 2.473775 0.000000 13 C 4.594822 2.659021 0.000000 14 C 5.804331 4.018029 1.364313 0.000000 15 C 6.156131 4.840618 2.422224 1.424667 0.000000 16 C 5.391228 4.623253 2.837232 2.473641 1.429245 17 C 6.368282 5.925809 4.257297 3.755643 2.457609 18 C 7.698402 7.086511 5.078653 4.232827 2.812759 19 C 8.195306 7.197780 4.843458 3.713773 2.422224 20 C 7.553823 6.235810 3.713773 2.463430 1.424667 21 H 8.219362 6.658293 4.023452 2.663727 2.165090 22 H 9.264866 8.234488 5.810890 4.598372 3.415285 23 C 8.757233 8.377035 6.486300 5.662029 4.243820 24 C 8.728879 8.676102 7.108325 6.485186 5.096193 25 C 7.653529 7.798580 6.573914 6.204752 4.932042 26 C 6.390685 6.381092 5.193432 4.947653 3.786885 27 C 5.558320 5.783443 5.132663 5.232880 4.365456 28 C 6.140111 6.723996 6.400469 6.583347 5.741598 29 C 7.402788 8.056676 7.552312 7.568824 6.550820 30 C 8.062458 8.512243 7.614959 7.398490 6.206064 31 H 9.093686 9.587623 8.628455 8.334732 7.083275 32 H 8.013946 8.848092 8.528358 8.606142 7.621814 33 H 5.833364 6.589151 6.651857 7.023554 6.360425 34 H 4.696439 4.758272 4.288636 4.593872 3.981454 35 H 9.679491 9.732024 8.195306 7.553823 6.156131 36 H 9.732024 9.246501 7.197780 6.235810 4.840618 37 H 6.709678 4.715658 2.137442 1.087144 2.165090 38 H 4.709957 2.395587 1.087073 2.137389 3.415285 39 H 5.555187 5.945491 5.074290 4.993085 3.981454 40 H 5.905694 7.159378 7.037558 7.222259 6.360425 41 H 4.744840 6.714411 7.519314 8.122931 7.621814 42 H 2.421285 4.718938 6.225506 7.170657 7.083275 16 17 18 19 20 16 C 0.000000 17 C 1.455371 0.000000 18 C 2.466169 1.422115 0.000000 19 C 2.837232 2.469440 1.424847 0.000000 20 C 2.473641 2.830119 2.417686 1.364313 0.000000 21 H 3.446476 3.914244 3.410265 2.137442 1.087144 22 H 3.921491 3.443322 2.167537 1.087073 2.137389 23 C 3.782837 2.475808 1.431767 2.464912 3.711363 24 C 4.307455 2.859403 2.433993 3.714381 4.839541 25 C 3.857783 2.495663 2.825930 4.237342 5.071174 26 C 2.582279 1.459265 2.457115 3.756233 4.241924 27 C 3.079072 2.531750 3.762235 4.929574 5.141135 28 C 4.457248 3.795644 4.881321 6.143106 6.466847 29 C 5.289621 4.302489 5.085232 6.456518 7.043131 30 C 5.041095 3.793005 4.237348 5.640477 6.444004 31 H 5.980341 4.650637 4.848595 6.225506 7.170657 32 H 6.353481 5.389068 6.143138 7.519314 8.122931 33 H 5.099605 4.666644 5.842625 7.037558 7.222259 34 H 2.764458 2.761962 4.125221 5.074290 4.993085 35 H 5.391228 3.945412 3.426027 4.594822 5.804331 36 H 4.623253 3.443358 2.166977 2.659021 4.018029 37 H 3.446476 4.600486 4.829819 4.023452 2.663727 38 H 3.921491 5.332086 6.133625 5.810890 4.598372 39 H 2.764458 2.493907 3.327821 4.288636 4.593872 40 H 5.099605 4.801956 5.597679 6.651857 7.023554 41 H 6.353481 6.442215 7.536276 8.528358 8.606142 42 H 5.980341 6.539296 7.840546 8.628455 8.334732 21 22 23 24 25 21 H 0.000000 22 H 2.482642 0.000000 23 C 4.591290 2.663341 0.000000 24 C 5.796658 4.016423 1.360829 0.000000 25 C 6.115879 4.831591 2.419576 1.429821 0.000000 26 C 5.313693 4.606401 2.828835 2.474826 1.431083 27 C 6.173746 5.858747 4.228900 3.741391 2.430905 28 C 7.500680 6.996882 5.043266 4.224143 2.799951 29 C 8.094927 7.158756 4.841624 3.732527 2.434277 30 C 7.487959 6.204910 3.703317 2.467657 1.416189 31 H 8.187070 6.640484 4.019721 2.669073 2.156892 32 H 9.169856 8.189261 5.802478 4.608344 3.420804 33 H 8.223265 7.936026 6.099395 5.308142 3.885896 34 H 5.959179 6.089687 4.881758 4.621320 3.415613 35 H 6.709678 4.709957 2.133584 1.087268 2.173236 36 H 4.715658 2.395587 1.087323 2.131836 3.412333 37 H 2.403658 4.725312 6.227983 7.180218 7.040242 38 H 4.725312 6.729746 7.546740 8.177906 7.617765 39 H 5.603954 5.131827 3.881867 3.848551 3.323119 40 H 8.013957 7.399318 5.776068 5.320154 4.662089 41 H 9.554572 9.413864 7.934738 7.439453 6.479704 42 H 9.173351 9.645548 8.599853 8.305457 7.200530 26 27 28 29 30 26 C 0.000000 27 C 1.417797 0.000000 28 C 2.444995 1.381287 0.000000 29 C 2.843733 2.423161 1.408397 0.000000 30 C 2.464507 2.786416 2.405061 1.378808 0.000000 31 H 3.439715 3.873733 3.398276 2.145955 1.087631 32 H 3.930249 3.405268 2.169400 1.086608 2.144775 33 H 3.422675 2.136828 1.086611 2.165908 3.388904 34 H 2.164007 1.082038 2.127280 3.396343 3.867604 35 H 3.451664 4.599520 4.838838 4.055019 2.681593 36 H 3.915014 5.311223 6.098619 5.805894 4.586734 37 H 5.856917 6.217379 7.563384 8.512004 8.276674 38 H 6.224016 6.051748 7.258881 8.473201 8.616750 39 H 2.634811 3.214130 4.137021 4.559993 4.214485 40 H 4.409431 4.544438 4.839160 4.999292 4.917539 41 H 5.950070 5.500947 5.557052 6.045690 6.484582 42 H 6.241427 5.466203 5.726026 6.697238 7.363523 31 32 33 34 35 31 H 0.000000 32 H 2.481029 0.000000 33 H 4.297089 2.497991 0.000000 34 H 4.954678 4.287850 2.439729 0.000000 35 H 2.421285 4.744840 5.905694 5.555187 0.000000 36 H 4.718938 6.714411 7.159378 5.945491 2.473775 37 H 9.173351 9.554572 8.013957 5.603954 8.219362 38 H 9.645548 9.413864 7.399318 5.131827 9.264866 39 H 4.993308 5.503342 4.887710 3.456996 4.696439 40 H 5.474984 5.591023 5.355001 4.887710 5.833364 41 H 7.153580 6.408451 5.591023 5.503342 8.013946 42 H 8.258571 7.153580 5.474984 4.993308 9.093686 36 37 38 39 40 36 H 0.000000 37 H 6.658293 0.000000 38 H 8.234488 2.482642 0.000000 39 H 4.758272 5.959179 6.089687 0.000000 40 H 6.589151 8.223265 7.936026 2.439729 0.000000 41 H 8.848092 9.169856 8.189261 4.287850 2.497991 42 H 9.587623 8.187070 6.640484 4.954678 4.297089 41 42 41 H 0.000000 42 H 2.481029 0.000000 Stoichiometry C26H16 Framework group C2[C2(CC),X(C24H16)] Deg. of freedom 60 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 2.860255 -1.166439 2 6 0 -0.506330 3.191579 -2.446848 3 6 0 -1.414655 2.375521 -3.087244 4 6 0 -1.859745 1.203468 -2.445552 5 6 0 -1.351988 0.840545 -1.213309 6 6 0 -0.378234 1.626795 -0.547154 7 6 0 0.163251 1.288161 0.764934 8 6 0 0.786326 2.336263 1.496830 9 6 0 1.155913 3.554930 0.842451 10 6 0 0.827751 3.786051 -0.457836 11 1 0 1.125498 4.707057 -0.953060 12 1 0 1.703350 4.298028 1.417245 13 6 0 0.994836 2.207957 2.900486 14 6 0 0.518594 1.117220 3.567448 15 6 0 0.000000 0.000000 2.851518 16 6 0 0.000000 0.000000 1.422273 17 6 0 -0.163251 -1.288161 0.764934 18 6 0 -0.786326 -2.336263 1.496830 19 6 0 -0.994836 -2.207957 2.900486 20 6 0 -0.518594 -1.117220 3.567448 21 1 0 -0.560863 -1.062933 4.652413 22 1 0 -1.459791 -3.031729 3.436156 23 6 0 -1.155913 -3.554930 0.842451 24 6 0 -0.827751 -3.786051 -0.457836 25 6 0 0.000000 -2.860255 -1.166439 26 6 0 0.378234 -1.626795 -0.547154 27 6 0 1.351988 -0.840545 -1.213309 28 6 0 1.859745 -1.203468 -2.445552 29 6 0 1.414655 -2.375521 -3.087244 30 6 0 0.506330 -3.191579 -2.446848 31 1 0 0.185690 -4.125108 -2.903635 32 1 0 1.805636 -2.647024 -4.064043 33 1 0 2.613943 -0.579921 -2.917884 34 1 0 1.727639 0.054479 -0.735162 35 1 0 -1.125498 -4.707057 -0.953060 36 1 0 -1.703350 -4.298028 1.417245 37 1 0 0.560863 1.062933 4.652413 38 1 0 1.459791 3.031729 3.436156 39 1 0 -1.727639 -0.054479 -0.735162 40 1 0 -2.613943 0.579921 -2.917884 41 1 0 -1.805636 2.647024 -4.064043 42 1 0 -0.185690 4.125108 -2.903635 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2864453 0.2376203 0.1547137 Standard basis: 6-31G(d) (6D, 7F) There are 214 symmetry adapted cartesian basis functions of A symmetry. There are 208 symmetry adapted cartesian basis functions of B symmetry. There are 214 symmetry adapted basis functions of A symmetry. There are 208 symmetry adapted basis functions of B symmetry. 422 basis functions, 792 primitive gaussians, 422 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2119.2290400804 Hartrees. NAtoms= 42 NActive= 42 NUniq= 22 SFac= 3.64D+00 NAtFMM= 60 NAOKFM=F Big=F 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= 422 RedAO= T EigKep= 1.38D-04 NBF= 214 208 NBsUse= 422 1.00D-06 EigRej= -1.00D+00 NBFU= 214 208 Initial guess from the checkpoint file: "/scratch/webmo-13362/385220/Gau-12935.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000078 Ang= 0.01 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) 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) = -1000.44296157 A.U. after 7 cycles NFock= 7 Conv=0.98D-08 -V/T= 2.0098 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000002950 0.000010472 0.000009034 2 6 -0.000009333 -0.000010061 -0.000012402 3 6 0.000018310 -0.000006013 0.000004175 4 6 -0.000008880 0.000012073 0.000019207 5 6 -0.000009464 -0.000020312 -0.000018798 6 6 0.000005182 0.000006493 -0.000001295 7 6 -0.000002367 -0.000004697 0.000004036 8 6 -0.000006403 -0.000003545 0.000001209 9 6 0.000006913 0.000000360 -0.000008237 10 6 -0.000001711 -0.000009533 0.000010657 11 1 -0.000000834 0.000004697 -0.000003305 12 1 -0.000000239 -0.000004114 0.000000052 13 6 -0.000014668 -0.000005383 0.000002109 14 6 0.000011280 0.000004437 -0.000005003 15 6 -0.000000076 0.000001284 -0.000003475 16 6 0.000000100 -0.000001693 0.000004582 17 6 0.000002587 0.000000979 0.000006025 18 6 0.000006494 0.000001999 0.000002975 19 6 0.000014813 0.000002928 0.000004535 20 6 -0.000011526 -0.000000280 -0.000006247 21 1 0.000000350 0.000000998 0.000001809 22 1 -0.000002241 -0.000001471 -0.000000739 23 6 -0.000007229 0.000004982 -0.000006220 24 6 0.000002255 0.000000341 0.000014218 25 6 0.000003146 -0.000013786 -0.000000063 26 6 -0.000005320 -0.000004166 -0.000005004 27 6 0.000009021 0.000027786 -0.000001430 28 6 0.000009440 -0.000021531 0.000006390 29 6 -0.000018048 0.000001595 0.000007781 30 6 0.000008991 0.000015839 -0.000003233 31 1 0.000000206 -0.000002898 -0.000004752 32 1 0.000003884 -0.000001653 -0.000003615 33 1 -0.000001281 0.000010188 0.000003706 34 1 -0.000007458 -0.000003207 -0.000006564 35 1 0.000000640 -0.000001409 -0.000005594 36 1 0.000000300 0.000003095 0.000002705 37 1 -0.000000295 -0.000001939 0.000000738 38 1 0.000002232 0.000001630 0.000000309 39 1 0.000007245 0.000006809 -0.000003185 40 1 0.000001278 -0.000010132 -0.000003858 41 1 -0.000003996 0.000003551 -0.000001520 42 1 -0.000000347 0.000005287 -0.000001715 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027786 RMS 0.000007627 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000013313 RMS 0.000004232 Search for a local minimum. Step number 10 out of a maximum of 252 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 4 3 5 6 7 8 9 10 DE= -2.55D-07 DEPred=-1.71D-07 R= 1.49D+00 Trust test= 1.49D+00 RLast= 3.67D-03 DXMaxT set to 4.64D-01 ITU= 0 1 1 1 1 0 -1 1 1 0 Eigenvalues --- 0.01431 0.02215 0.02654 0.02685 0.02698 Eigenvalues --- 0.02744 0.02755 0.02782 0.02800 0.02802 Eigenvalues --- 0.02805 0.02806 0.02817 0.02826 0.02836 Eigenvalues --- 0.02842 0.02846 0.02849 0.02857 0.02858 Eigenvalues --- 0.02864 0.02877 0.02878 0.02885 0.02885 Eigenvalues --- 0.02888 0.02890 0.02893 0.02895 0.02896 Eigenvalues --- 0.02900 0.02903 0.02904 0.02911 0.02913 Eigenvalues --- 0.02923 0.02947 0.03003 0.08304 0.15545 Eigenvalues --- 0.15885 0.15934 0.15950 0.15954 0.15980 Eigenvalues --- 0.15988 0.15990 0.15991 0.15994 0.15995 Eigenvalues --- 0.15997 0.16000 0.16000 0.16009 0.16122 Eigenvalues --- 0.21959 0.21996 0.22298 0.22396 0.22446 Eigenvalues --- 0.22588 0.22655 0.22756 0.23671 0.23877 Eigenvalues --- 0.23930 0.24253 0.24254 0.24496 0.24570 Eigenvalues --- 0.24629 0.24931 0.32798 0.33162 0.33162 Eigenvalues --- 0.33163 0.33168 0.33168 0.33173 0.33175 Eigenvalues --- 0.33192 0.33193 0.33214 0.33216 0.33241 Eigenvalues --- 0.33247 0.33616 0.34406 0.34909 0.44218 Eigenvalues --- 0.45462 0.45633 0.46714 0.46961 0.48835 Eigenvalues --- 0.49699 0.50082 0.50095 0.50536 0.51152 Eigenvalues --- 0.53426 0.53829 0.54743 0.55164 0.55309 Eigenvalues --- 0.55470 0.55509 0.55971 0.55975 0.56173 Eigenvalues --- 0.56316 0.56338 0.56344 0.57145 0.57259 Eigenvalues --- 0.57275 0.57360 0.57386 0.57600 0.78247 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-1.11877541D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.41654 -0.43769 0.00754 0.01683 -0.00321 Iteration 1 RMS(Cart)= 0.00024913 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000006 ClnCor: largest displacement from symmetrization is 4.54D-11 for atom 39. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67621 -0.00001 0.00000 -0.00002 -0.00002 2.67619 R2 2.70436 0.00000 -0.00002 0.00002 0.00000 2.70435 R3 2.70197 0.00000 0.00002 -0.00001 0.00000 2.70197 R4 2.60557 0.00001 0.00003 0.00000 0.00003 2.60560 R5 2.05532 0.00000 -0.00001 0.00001 0.00000 2.05532 R6 2.66148 -0.00001 -0.00001 -0.00001 -0.00002 2.66147 R7 2.05339 0.00000 -0.00001 0.00000 0.00000 2.05339 R8 2.61025 0.00001 0.00002 0.00001 0.00003 2.61029 R9 2.05340 0.00000 -0.00001 0.00000 0.00000 2.05339 R10 2.67925 -0.00001 -0.00001 -0.00001 -0.00002 2.67923 R11 2.04476 0.00001 -0.00002 0.00004 0.00002 2.04477 R12 2.75761 -0.00001 0.00002 -0.00001 0.00001 2.75762 R13 2.68741 0.00000 -0.00001 0.00000 -0.00001 2.68740 R14 2.75025 0.00000 0.00004 -0.00001 0.00003 2.75028 R15 2.70565 -0.00001 0.00000 -0.00001 -0.00001 2.70564 R16 2.69257 0.00000 0.00001 -0.00001 0.00001 2.69258 R17 2.57159 0.00001 0.00003 -0.00002 0.00001 2.57160 R18 2.05474 0.00000 -0.00001 0.00001 0.00000 2.05474 R19 2.05464 0.00000 -0.00001 0.00001 0.00000 2.05464 R20 2.57818 0.00001 0.00002 0.00000 0.00002 2.57820 R21 2.05427 0.00000 -0.00001 0.00000 -0.00001 2.05426 R22 2.69223 0.00000 0.00000 0.00000 0.00000 2.69223 R23 2.05440 0.00000 -0.00001 0.00001 0.00000 2.05440 R24 2.70088 0.00000 0.00000 0.00000 0.00000 2.70088 R25 2.69223 0.00000 0.00000 0.00000 0.00000 2.69223 R26 2.75025 0.00000 0.00004 -0.00001 0.00003 2.75028 R27 2.68741 0.00000 -0.00001 0.00000 -0.00001 2.68740 R28 2.75761 -0.00001 0.00002 -0.00001 0.00001 2.75762 R29 2.69257 0.00000 0.00001 -0.00001 0.00001 2.69258 R30 2.70565 -0.00001 0.00000 -0.00001 -0.00001 2.70564 R31 2.57818 0.00001 0.00002 0.00000 0.00002 2.57820 R32 2.05427 0.00000 -0.00001 0.00000 -0.00001 2.05426 R33 2.05440 0.00000 -0.00001 0.00001 0.00000 2.05440 R34 2.57159 0.00001 0.00003 -0.00002 0.00001 2.57160 R35 2.05474 0.00000 -0.00001 0.00001 0.00000 2.05474 R36 2.70197 0.00000 0.00002 -0.00001 0.00000 2.70197 R37 2.05464 0.00000 -0.00001 0.00001 0.00000 2.05464 R38 2.70436 0.00000 -0.00002 0.00002 0.00000 2.70435 R39 2.67621 -0.00001 0.00000 -0.00002 -0.00002 2.67619 R40 2.67925 -0.00001 -0.00001 -0.00001 -0.00002 2.67923 R41 2.61025 0.00001 0.00002 0.00001 0.00003 2.61029 R42 2.04476 0.00001 -0.00002 0.00004 0.00002 2.04477 R43 2.66148 -0.00001 -0.00001 -0.00001 -0.00002 2.66147 R44 2.05340 0.00000 -0.00001 0.00000 0.00000 2.05339 R45 2.60557 0.00001 0.00003 0.00000 0.00003 2.60560 R46 2.05339 0.00000 -0.00001 0.00000 0.00000 2.05339 R47 2.05532 0.00000 -0.00001 0.00001 0.00000 2.05532 A1 2.09255 0.00000 0.00002 0.00000 0.00001 2.09256 A2 2.09852 0.00000 0.00000 -0.00001 0.00000 2.09852 A3 2.09050 0.00000 -0.00001 0.00001 0.00000 2.09050 A4 2.11413 0.00000 0.00001 -0.00001 0.00001 2.11413 A5 2.06590 0.00000 -0.00001 0.00000 -0.00001 2.06589 A6 2.10267 0.00000 -0.00001 0.00001 0.00000 2.10267 A7 2.08187 0.00000 -0.00003 0.00001 -0.00002 2.08185 A8 2.10212 0.00000 0.00000 -0.00003 -0.00002 2.10210 A9 2.09878 0.00000 0.00002 0.00002 0.00004 2.09882 A10 2.10475 0.00000 0.00000 0.00001 0.00000 2.10475 A11 2.09306 0.00001 0.00004 0.00001 0.00005 2.09311 A12 2.08535 0.00000 -0.00004 -0.00001 -0.00005 2.08530 A13 2.12459 0.00000 0.00003 -0.00002 0.00001 2.12459 A14 2.07593 0.00000 -0.00007 0.00002 -0.00005 2.07589 A15 2.08234 0.00000 0.00004 0.00000 0.00004 2.08238 A16 2.04449 0.00001 -0.00002 0.00002 -0.00001 2.04448 A17 2.08407 0.00000 0.00005 -0.00002 0.00003 2.08410 A18 2.15152 -0.00001 -0.00002 0.00000 -0.00001 2.15150 A19 2.04238 0.00001 -0.00002 0.00002 -0.00001 2.04237 A20 2.17716 -0.00001 0.00000 -0.00001 -0.00001 2.17715 A21 2.05898 0.00000 0.00002 -0.00001 0.00001 2.05899 A22 2.10040 0.00000 0.00001 0.00000 0.00001 2.10040 A23 2.09989 0.00000 0.00001 0.00000 0.00001 2.09990 A24 2.08187 0.00000 -0.00003 0.00000 -0.00003 2.08185 A25 2.11650 0.00000 0.00001 0.00001 0.00002 2.11652 A26 2.06015 0.00000 -0.00001 0.00000 0.00000 2.06015 A27 2.10651 0.00000 0.00000 -0.00001 -0.00001 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-0.09533 D6 3.12799 0.00000 0.00001 -0.00002 -0.00001 3.12798 D7 2.98533 0.00001 0.00019 0.00007 0.00026 2.98559 D8 -0.07443 0.00000 0.00016 -0.00001 0.00015 -0.07428 D9 2.97653 0.00001 0.00009 0.00007 0.00016 2.97669 D10 -0.08715 0.00000 0.00016 0.00003 0.00019 -0.08695 D11 -0.10403 0.00000 -0.00006 0.00006 0.00000 -0.10402 D12 3.11548 0.00000 0.00001 0.00002 0.00003 3.11551 D13 0.01689 0.00000 0.00005 0.00001 0.00005 0.01694 D14 3.12777 0.00000 -0.00008 0.00003 -0.00005 3.12772 D15 -3.09039 0.00000 0.00008 0.00002 0.00010 -3.09030 D16 0.02048 0.00000 -0.00005 0.00004 -0.00001 0.02048 D17 -0.04854 0.00000 0.00004 0.00001 0.00005 -0.04849 D18 3.08604 0.00000 0.00013 0.00007 0.00019 3.08624 D19 3.12371 0.00000 0.00016 -0.00001 0.00015 3.12386 D20 -0.02489 0.00000 0.00025 0.00004 0.00030 -0.02460 D21 0.00588 0.00000 -0.00008 0.00001 -0.00007 0.00581 D22 3.11994 0.00000 -0.00015 -0.00002 -0.00017 3.11976 D23 -3.12873 0.00000 -0.00017 -0.00004 -0.00022 -3.12894 D24 -0.01467 0.00000 -0.00024 -0.00008 -0.00032 -0.01499 D25 0.06550 0.00000 0.00004 -0.00005 -0.00001 0.06549 D26 3.12181 0.00000 0.00008 0.00003 0.00012 3.12193 D27 -3.04846 0.00000 0.00011 -0.00002 0.00010 -3.04836 D28 0.00786 0.00000 0.00015 0.00007 0.00022 0.00808 D29 0.25280 -0.00001 -0.00015 -0.00004 -0.00019 0.25261 D30 -2.99488 0.00000 -0.00020 -0.00003 -0.00023 -2.99511 D31 -2.80167 -0.00001 -0.00018 -0.00013 -0.00031 -2.80199 D32 0.23383 -0.00001 -0.00024 -0.00011 -0.00035 0.23347 D33 -0.26395 0.00000 0.00004 0.00004 0.00008 -0.26387 D34 2.82854 0.00000 0.00000 0.00000 0.00000 2.82854 D35 2.97632 0.00000 0.00010 0.00003 0.00012 2.97645 D36 -0.21437 0.00000 0.00006 -0.00001 0.00004 -0.21433 D37 -2.63695 -0.00001 0.00001 0.00004 0.00005 -2.63691 D38 0.50464 -0.00001 0.00001 0.00004 0.00005 0.50469 D39 0.39762 0.00000 -0.00005 0.00005 0.00000 0.39763 D40 -2.74397 0.00000 -0.00005 0.00005 0.00000 -2.74397 D41 0.09352 0.00000 0.00006 0.00001 0.00007 0.09359 D42 -3.05494 0.00000 0.00002 0.00003 0.00005 -3.05488 D43 -2.99947 0.00000 0.00010 0.00005 0.00015 -2.99932 D44 0.13526 0.00000 0.00006 0.00007 0.00013 0.13539 D45 -0.07614 0.00000 -0.00004 -0.00004 -0.00008 -0.07622 D46 -3.12544 0.00000 0.00009 -0.00002 0.00007 -3.12538 D47 3.01687 0.00000 -0.00008 -0.00007 -0.00015 3.01671 D48 -0.03244 0.00000 0.00005 -0.00006 -0.00001 -0.03245 D49 0.09678 0.00000 -0.00005 -0.00006 -0.00012 0.09667 D50 -3.12438 0.00000 -0.00012 -0.00002 -0.00014 -3.12452 D51 -3.03776 0.00000 -0.00001 -0.00008 -0.00010 -3.03786 D52 0.02426 0.00000 -0.00008 -0.00004 -0.00012 0.02414 D53 0.17509 0.00000 0.00001 0.00005 0.00006 0.17514 D54 -3.00839 0.00000 0.00002 0.00001 0.00003 -3.00837 D55 -3.06092 0.00000 -0.00012 0.00003 -0.00009 -3.06101 D56 0.03878 0.00000 -0.00010 -0.00001 -0.00012 0.03866 D57 0.02321 0.00000 0.00000 -0.00001 0.00000 0.02321 D58 -3.11838 0.00000 0.00000 -0.00001 0.00000 -3.11839 D59 -3.07752 0.00000 -0.00001 0.00003 0.00002 -3.07750 D60 0.06407 0.00000 -0.00001 0.00003 0.00002 0.06410 D61 -0.30853 0.00000 0.00002 -0.00004 -0.00002 -0.30855 D62 2.83307 0.00000 0.00002 -0.00004 -0.00002 2.83304 D63 2.83307 0.00000 0.00002 -0.00004 -0.00002 2.83304 D64 -0.30853 0.00000 0.00002 -0.00004 -0.00002 -0.30855 D65 -3.11838 0.00000 0.00000 -0.00001 0.00000 -3.11839 D66 0.06407 0.00000 -0.00001 0.00003 0.00002 0.06410 D67 0.02321 0.00000 0.00000 -0.00001 0.00000 0.02321 D68 -3.07752 0.00000 -0.00001 0.00003 0.00002 -3.07750 D69 -2.74397 0.00000 -0.00005 0.00005 0.00000 -2.74397 D70 0.50464 -0.00001 0.00001 0.00004 0.00005 0.50469 D71 0.39762 0.00000 -0.00005 0.00005 0.00000 0.39763 D72 -2.63695 -0.00001 0.00001 0.00004 0.00005 -2.63691 D73 -0.21437 0.00000 0.00006 -0.00001 0.00004 -0.21433 D74 2.97632 0.00000 0.00010 0.00003 0.00012 2.97645 D75 2.82854 0.00000 0.00000 0.00000 0.00000 2.82854 D76 -0.26395 0.00000 0.00004 0.00004 0.00008 -0.26387 D77 -2.99488 0.00000 -0.00020 -0.00003 -0.00023 -2.99511 D78 0.23383 -0.00001 -0.00024 -0.00011 -0.00035 0.23347 D79 0.25280 -0.00001 -0.00015 -0.00004 -0.00019 0.25261 D80 -2.80167 -0.00001 -0.00018 -0.00013 -0.00031 -2.80199 D81 -0.07614 0.00000 -0.00004 -0.00004 -0.00008 -0.07622 D82 -3.12544 0.00000 0.00009 -0.00002 0.00007 -3.12538 D83 3.01687 0.00000 -0.00008 -0.00007 -0.00015 3.01671 D84 -0.03244 0.00000 0.00005 -0.00006 -0.00001 -0.03245 D85 0.09352 0.00000 0.00006 0.00001 0.00007 0.09359 D86 -3.05494 0.00000 0.00002 0.00003 0.00005 -3.05488 D87 -2.99947 0.00000 0.00010 0.00005 0.00015 -2.99932 D88 0.13526 0.00000 0.00006 0.00007 0.00013 0.13539 D89 0.17509 0.00000 0.00001 0.00005 0.00006 0.17514 D90 -3.00839 0.00000 0.00002 0.00001 0.00003 -3.00837 D91 -3.06092 0.00000 -0.00012 0.00003 -0.00009 -3.06101 D92 0.03878 0.00000 -0.00010 -0.00001 -0.00012 0.03866 D93 0.09678 0.00000 -0.00005 -0.00006 -0.00012 0.09667 D94 -3.12438 0.00000 -0.00012 -0.00002 -0.00014 -3.12452 D95 -3.03776 0.00000 -0.00001 -0.00008 -0.00010 -3.03786 D96 0.02426 0.00000 -0.00008 -0.00004 -0.00012 0.02414 D97 -0.10403 0.00000 -0.00006 0.00006 0.00000 -0.10402 D98 2.97653 0.00001 0.00009 0.00007 0.00016 2.97669 D99 3.11548 0.00000 0.00001 0.00002 0.00003 3.11551 D100 -0.08715 0.00000 0.00016 0.00003 0.00019 -0.08695 D101 -0.07443 0.00000 0.00016 -0.00001 0.00015 -0.07428 D102 2.98533 0.00001 0.00019 0.00007 0.00026 2.98559 D103 3.12799 0.00000 0.00001 -0.00002 -0.00001 3.12798 D104 -0.09544 0.00000 0.00004 0.00007 0.00011 -0.09533 D105 -3.02410 -0.00001 -0.00024 -0.00005 -0.00029 -3.02439 D106 0.08389 -0.00001 -0.00026 -0.00007 -0.00033 0.08356 D107 0.05639 0.00000 -0.00008 -0.00005 -0.00013 0.05626 D108 -3.11881 0.00000 -0.00011 -0.00006 -0.00017 -3.11898 D109 3.12181 0.00000 0.00008 0.00003 0.00012 3.12193 D110 0.00786 0.00000 0.00015 0.00007 0.00022 0.00808 D111 0.06550 0.00000 0.00004 -0.00005 -0.00001 0.06549 D112 -3.04846 0.00000 0.00011 -0.00002 0.00010 -3.04836 D113 0.00588 0.00000 -0.00008 0.00001 -0.00007 0.00581 D114 -3.12873 0.00000 -0.00017 -0.00004 -0.00022 -3.12894 D115 3.11994 0.00000 -0.00015 -0.00002 -0.00017 3.11976 D116 -0.01467 0.00000 -0.00024 -0.00008 -0.00032 -0.01499 D117 -0.04854 0.00000 0.00004 0.00001 0.00005 -0.04849 D118 3.12371 0.00000 0.00016 -0.00001 0.00015 3.12386 D119 3.08604 0.00000 0.00013 0.00007 0.00019 3.08624 D120 -0.02489 0.00000 0.00025 0.00004 0.00030 -0.02460 D121 0.01689 0.00000 0.00005 0.00001 0.00005 0.01694 D122 -3.09039 0.00000 0.00008 0.00002 0.00010 -3.09030 D123 3.12777 0.00000 -0.00008 0.00003 -0.00005 3.12772 D124 0.02048 0.00000 -0.00005 0.00004 -0.00001 0.02048 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001476 0.001800 YES RMS Displacement 0.000249 0.001200 YES Predicted change in Energy=-2.571409D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4162 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4311 -DE/DX = 0.0 ! ! R3 R(1,10) 1.4298 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3788 -DE/DX = 0.0 ! ! R5 R(2,42) 1.0876 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4084 -DE/DX = 0.0 ! ! R7 R(3,41) 1.0866 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3813 -DE/DX = 0.0 ! ! R9 R(4,40) 1.0866 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4178 -DE/DX = 0.0 ! ! R11 R(5,39) 1.082 -DE/DX = 0.0 ! ! R12 R(6,7) 1.4593 -DE/DX = 0.0 ! ! R13 R(7,8) 1.4221 -DE/DX = 0.0 ! ! R14 R(7,16) 1.4554 -DE/DX = 0.0 ! ! R15 R(8,9) 1.4318 -DE/DX = 0.0 ! ! R16 R(8,13) 1.4248 -DE/DX = 0.0 ! ! R17 R(9,10) 1.3608 -DE/DX = 0.0 ! ! R18 R(9,12) 1.0873 -DE/DX = 0.0 ! ! R19 R(10,11) 1.0873 -DE/DX = 0.0 ! ! R20 R(13,14) 1.3643 -DE/DX = 0.0 ! ! R21 R(13,38) 1.0871 -DE/DX = 0.0 ! ! R22 R(14,15) 1.4247 -DE/DX = 0.0 ! ! R23 R(14,37) 1.0871 -DE/DX = 0.0 ! ! R24 R(15,16) 1.4292 -DE/DX = 0.0 ! ! R25 R(15,20) 1.4247 -DE/DX = 0.0 ! ! R26 R(16,17) 1.4554 -DE/DX = 0.0 ! ! R27 R(17,18) 1.4221 -DE/DX = 0.0 ! ! R28 R(17,26) 1.4593 -DE/DX = 0.0 ! ! R29 R(18,19) 1.4248 -DE/DX = 0.0 ! ! R30 R(18,23) 1.4318 -DE/DX = 0.0 ! ! R31 R(19,20) 1.3643 -DE/DX = 0.0 ! ! R32 R(19,22) 1.0871 -DE/DX = 0.0 ! ! R33 R(20,21) 1.0871 -DE/DX = 0.0 ! ! R34 R(23,24) 1.3608 -DE/DX = 0.0 ! ! R35 R(23,36) 1.0873 -DE/DX = 0.0 ! ! R36 R(24,25) 1.4298 -DE/DX = 0.0 ! ! R37 R(24,35) 1.0873 -DE/DX = 0.0 ! ! R38 R(25,26) 1.4311 -DE/DX = 0.0 ! ! R39 R(25,30) 1.4162 -DE/DX = 0.0 ! ! R40 R(26,27) 1.4178 -DE/DX = 0.0 ! ! R41 R(27,28) 1.3813 -DE/DX = 0.0 ! ! R42 R(27,34) 1.082 -DE/DX = 0.0 ! ! R43 R(28,29) 1.4084 -DE/DX = 0.0 ! ! R44 R(28,33) 1.0866 -DE/DX = 0.0 ! ! R45 R(29,30) 1.3788 -DE/DX = 0.0 ! ! R46 R(29,32) 1.0866 -DE/DX = 0.0 ! ! R47 R(30,31) 1.0876 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.8943 -DE/DX = 0.0 ! ! A2 A(2,1,10) 120.2365 -DE/DX = 0.0 ! ! A3 A(6,1,10) 119.7769 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.1305 -DE/DX = 0.0 ! ! A5 A(1,2,42) 118.3672 -DE/DX = 0.0 ! ! A6 A(3,2,42) 120.474 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.2823 -DE/DX = 0.0 ! ! A8 A(2,3,41) 120.4427 -DE/DX = 0.0 ! ! A9 A(4,3,41) 120.2515 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.5931 -DE/DX = 0.0 ! ! A11 A(3,4,40) 119.9238 -DE/DX = 0.0 ! ! A12 A(5,4,40) 119.482 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.73 -DE/DX = 0.0 ! ! A14 A(4,5,39) 118.9421 -DE/DX = 0.0 ! ! A15 A(6,5,39) 119.3093 -DE/DX = 0.0 ! ! A16 A(1,6,5) 117.1406 -DE/DX = 0.0 ! ! A17 A(1,6,7) 119.4086 -DE/DX = 0.0 ! ! A18 A(5,6,7) 123.2728 -DE/DX = 0.0 ! ! A19 A(6,7,8) 117.0196 -DE/DX = 0.0 ! ! A20 A(6,7,16) 124.7422 -DE/DX = 0.0 ! ! A21 A(8,7,16) 117.9709 -DE/DX = 0.0 ! ! A22 A(7,8,9) 120.3438 -DE/DX = 0.0 ! ! A23 A(7,8,13) 120.3146 -DE/DX = 0.0 ! ! A24 A(9,8,13) 119.2826 -DE/DX = 0.0 ! ! A25 A(8,9,10) 121.2667 -DE/DX = 0.0 ! ! A26 A(8,9,12) 118.038 -DE/DX = 0.0 ! ! A27 A(10,9,12) 120.6941 -DE/DX = 0.0 ! ! A28 A(1,10,9) 120.2104 -DE/DX = 0.0 ! ! A29 A(1,10,11) 118.7695 -DE/DX = 0.0 ! ! A30 A(9,10,11) 120.8666 -DE/DX = 0.0 ! ! A31 A(8,13,14) 120.1657 -DE/DX = 0.0 ! ! A32 A(8,13,38) 118.6716 -DE/DX = 0.0 ! ! A33 A(14,13,38) 120.9468 -DE/DX = 0.0 ! ! A34 A(13,14,15) 120.5538 -DE/DX = 0.0 ! ! A35 A(13,14,37) 120.9463 -DE/DX = 0.0 ! ! A36 A(15,14,37) 118.4577 -DE/DX = 0.0 ! ! A37 A(14,15,16) 120.1672 -DE/DX = 0.0 ! ! A38 A(14,15,20) 119.6657 -DE/DX = 0.0 ! ! A39 A(16,15,20) 120.1672 -DE/DX = 0.0 ! ! A40 A(7,16,15) 116.8505 -DE/DX = 0.0 ! ! A41 A(7,16,17) 126.299 -DE/DX = 0.0 ! ! A42 A(15,16,17) 116.8505 -DE/DX = 0.0 ! ! A43 A(16,17,18) 117.9709 -DE/DX = 0.0 ! ! A44 A(16,17,26) 124.7422 -DE/DX = 0.0 ! ! A45 A(18,17,26) 117.0196 -DE/DX = 0.0 ! ! A46 A(17,18,19) 120.3146 -DE/DX = 0.0 ! ! A47 A(17,18,23) 120.3438 -DE/DX = 0.0 ! ! A48 A(19,18,23) 119.2826 -DE/DX = 0.0 ! ! A49 A(18,19,20) 120.1657 -DE/DX = 0.0 ! ! A50 A(18,19,22) 118.6716 -DE/DX = 0.0 ! ! A51 A(20,19,22) 120.9468 -DE/DX = 0.0 ! ! A52 A(15,20,19) 120.5538 -DE/DX = 0.0 ! ! A53 A(15,20,21) 118.4577 -DE/DX = 0.0 ! ! A54 A(19,20,21) 120.9463 -DE/DX = 0.0 ! ! A55 A(18,23,24) 121.2667 -DE/DX = 0.0 ! ! A56 A(18,23,36) 118.038 -DE/DX = 0.0 ! ! A57 A(24,23,36) 120.6941 -DE/DX = 0.0 ! ! A58 A(23,24,25) 120.2104 -DE/DX = 0.0 ! ! A59 A(23,24,35) 120.8666 -DE/DX = 0.0 ! ! A60 A(25,24,35) 118.7695 -DE/DX = 0.0 ! ! A61 A(24,25,26) 119.7769 -DE/DX = 0.0 ! ! A62 A(24,25,30) 120.2365 -DE/DX = 0.0 ! ! A63 A(26,25,30) 119.8943 -DE/DX = 0.0 ! ! A64 A(17,26,25) 119.4086 -DE/DX = 0.0 ! ! A65 A(17,26,27) 123.2728 -DE/DX = 0.0 ! ! A66 A(25,26,27) 117.1406 -DE/DX = 0.0 ! ! A67 A(26,27,28) 121.73 -DE/DX = 0.0 ! ! A68 A(26,27,34) 119.3093 -DE/DX = 0.0 ! ! A69 A(28,27,34) 118.9421 -DE/DX = 0.0 ! ! A70 A(27,28,29) 120.5931 -DE/DX = 0.0 ! ! A71 A(27,28,33) 119.482 -DE/DX = 0.0 ! ! A72 A(29,28,33) 119.9238 -DE/DX = 0.0 ! ! A73 A(28,29,30) 119.2823 -DE/DX = 0.0 ! ! A74 A(28,29,32) 120.2515 -DE/DX = 0.0 ! ! A75 A(30,29,32) 120.4427 -DE/DX = 0.0 ! ! A76 A(25,30,29) 121.1305 -DE/DX = 0.0 ! ! A77 A(25,30,31) 118.3672 -DE/DX = 0.0 ! ! A78 A(29,30,31) 120.474 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 3.2308 -DE/DX = 0.0 ! ! D2 D(6,1,2,42) -178.6946 -DE/DX = 0.0 ! ! D3 D(10,1,2,3) -173.268 -DE/DX = 0.0 ! ! D4 D(10,1,2,42) 4.8067 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -5.4682 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) 179.2205 -DE/DX = 0.0 ! ! D7 D(10,1,6,5) 171.0467 -DE/DX = 0.0 ! ! D8 D(10,1,6,7) -4.2645 -DE/DX = 0.0 ! ! D9 D(2,1,10,9) 170.5426 -DE/DX = 0.0 ! ! D10 D(2,1,10,11) -4.9933 -DE/DX = 0.0 ! ! D11 D(6,1,10,9) -5.9603 -DE/DX = 0.0 ! ! D12 D(6,1,10,11) 178.5039 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) 0.9678 -DE/DX = 0.0 ! ! D14 D(1,2,3,41) 179.208 -DE/DX = 0.0 ! ! D15 D(42,2,3,4) -177.0665 -DE/DX = 0.0 ! ! D16 D(42,2,3,41) 1.1737 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) -2.7809 -DE/DX = 0.0 ! ! D18 D(2,3,4,40) 176.8172 -DE/DX = 0.0 ! ! D19 D(41,3,4,5) 178.9756 -DE/DX = 0.0 ! ! D20 D(41,3,4,40) -1.4264 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 0.337 -DE/DX = 0.0 ! ! D22 D(3,4,5,39) 178.7592 -DE/DX = 0.0 ! ! D23 D(40,4,5,6) -179.2628 -DE/DX = 0.0 ! ! D24 D(40,4,5,39) -0.8406 -DE/DX = 0.0 ! ! D25 D(4,5,6,1) 3.7527 -DE/DX = 0.0 ! ! D26 D(4,5,6,7) 178.8668 -DE/DX = 0.0 ! ! D27 D(39,5,6,1) -174.6638 -DE/DX = 0.0 ! ! D28 D(39,5,6,7) 0.4503 -DE/DX = 0.0 ! ! D29 D(1,6,7,8) 14.4845 -DE/DX = 0.0 ! ! D30 D(1,6,7,16) -171.5941 -DE/DX = 0.0 ! ! D31 D(5,6,7,8) -160.5242 -DE/DX = 0.0 ! ! D32 D(5,6,7,16) 13.3972 -DE/DX = 0.0 ! ! D33 D(6,7,8,9) -15.1234 -DE/DX = 0.0 ! ! D34 D(6,7,8,13) 162.0631 -DE/DX = 0.0 ! ! D35 D(16,7,8,9) 170.5308 -DE/DX = 0.0 ! ! D36 D(16,7,8,13) -12.2827 -DE/DX = 0.0 ! ! D37 D(6,7,16,15) -151.0862 -DE/DX = 0.0 ! ! D38 D(6,7,16,17) 28.9138 -DE/DX = 0.0 ! ! D39 D(8,7,16,15) 22.7822 -DE/DX = 0.0 ! ! D40 D(8,7,16,17) -157.2178 -DE/DX = 0.0 ! ! D41 D(7,8,9,10) 5.3584 -DE/DX = 0.0 ! ! D42 D(7,8,9,12) -175.035 -DE/DX = 0.0 ! ! D43 D(13,8,9,10) -171.857 -DE/DX = 0.0 ! ! D44 D(13,8,9,12) 7.7496 -DE/DX = 0.0 ! ! D45 D(7,8,13,14) -4.3625 -DE/DX = 0.0 ! ! D46 D(7,8,13,38) -179.0748 -DE/DX = 0.0 ! ! D47 D(9,8,13,14) 172.8537 -DE/DX = 0.0 ! ! D48 D(9,8,13,38) -1.8585 -DE/DX = 0.0 ! ! D49 D(8,9,10,1) 5.5451 -DE/DX = 0.0 ! ! D50 D(8,9,10,11) -179.0139 -DE/DX = 0.0 ! ! D51 D(12,9,10,1) -174.0511 -DE/DX = 0.0 ! ! D52 D(12,9,10,11) 1.3899 -DE/DX = 0.0 ! ! D53 D(8,13,14,15) 10.0318 -DE/DX = 0.0 ! ! D54 D(8,13,14,37) -172.3683 -DE/DX = 0.0 ! ! D55 D(38,13,14,15) -175.378 -DE/DX = 0.0 ! ! D56 D(38,13,14,37) 2.2219 -DE/DX = 0.0 ! ! D57 D(13,14,15,16) 1.3297 -DE/DX = 0.0 ! ! D58 D(13,14,15,20) -178.6703 -DE/DX = 0.0 ! ! D59 D(37,14,15,16) -176.329 -DE/DX = 0.0 ! ! D60 D(37,14,15,20) 3.671 -DE/DX = 0.0 ! ! D61 D(14,15,16,7) -17.6772 -DE/DX = 0.0 ! ! D62 D(14,15,16,17) 162.3228 -DE/DX = 0.0 ! ! D63 D(20,15,16,7) 162.3228 -DE/DX = 0.0 ! ! D64 D(20,15,16,17) -17.6772 -DE/DX = 0.0 ! ! D65 D(14,15,20,19) -178.6703 -DE/DX = 0.0 ! ! D66 D(14,15,20,21) 3.671 -DE/DX = 0.0 ! ! D67 D(16,15,20,19) 1.3297 -DE/DX = 0.0 ! ! D68 D(16,15,20,21) -176.329 -DE/DX = 0.0 ! ! D69 D(7,16,17,18) -157.2178 -DE/DX = 0.0 ! ! D70 D(7,16,17,26) 28.9138 -DE/DX = 0.0 ! ! D71 D(15,16,17,18) 22.7822 -DE/DX = 0.0 ! ! D72 D(15,16,17,26) -151.0862 -DE/DX = 0.0 ! ! D73 D(16,17,18,19) -12.2827 -DE/DX = 0.0 ! ! D74 D(16,17,18,23) 170.5308 -DE/DX = 0.0 ! ! D75 D(26,17,18,19) 162.0631 -DE/DX = 0.0 ! ! D76 D(26,17,18,23) -15.1234 -DE/DX = 0.0 ! ! D77 D(16,17,26,25) -171.5941 -DE/DX = 0.0 ! ! D78 D(16,17,26,27) 13.3972 -DE/DX = 0.0 ! ! D79 D(18,17,26,25) 14.4845 -DE/DX = 0.0 ! ! D80 D(18,17,26,27) -160.5242 -DE/DX = 0.0 ! ! D81 D(17,18,19,20) -4.3625 -DE/DX = 0.0 ! ! D82 D(17,18,19,22) -179.0748 -DE/DX = 0.0 ! ! D83 D(23,18,19,20) 172.8537 -DE/DX = 0.0 ! ! D84 D(23,18,19,22) -1.8585 -DE/DX = 0.0 ! ! D85 D(17,18,23,24) 5.3584 -DE/DX = 0.0 ! ! D86 D(17,18,23,36) -175.035 -DE/DX = 0.0 ! ! D87 D(19,18,23,24) -171.857 -DE/DX = 0.0 ! ! D88 D(19,18,23,36) 7.7496 -DE/DX = 0.0 ! ! D89 D(18,19,20,15) 10.0318 -DE/DX = 0.0 ! ! D90 D(18,19,20,21) -172.3683 -DE/DX = 0.0 ! ! D91 D(22,19,20,15) -175.378 -DE/DX = 0.0 ! ! D92 D(22,19,20,21) 2.2219 -DE/DX = 0.0 ! ! D93 D(18,23,24,25) 5.5451 -DE/DX = 0.0 ! ! D94 D(18,23,24,35) -179.0139 -DE/DX = 0.0 ! ! D95 D(36,23,24,25) -174.0511 -DE/DX = 0.0 ! ! D96 D(36,23,24,35) 1.3899 -DE/DX = 0.0 ! ! D97 D(23,24,25,26) -5.9603 -DE/DX = 0.0 ! ! D98 D(23,24,25,30) 170.5426 -DE/DX = 0.0 ! ! D99 D(35,24,25,26) 178.5039 -DE/DX = 0.0 ! ! D100 D(35,24,25,30) -4.9933 -DE/DX = 0.0 ! ! D101 D(24,25,26,17) -4.2645 -DE/DX = 0.0 ! ! D102 D(24,25,26,27) 171.0467 -DE/DX = 0.0 ! ! D103 D(30,25,26,17) 179.2205 -DE/DX = 0.0 ! ! D104 D(30,25,26,27) -5.4682 -DE/DX = 0.0 ! ! D105 D(24,25,30,29) -173.268 -DE/DX = 0.0 ! ! D106 D(24,25,30,31) 4.8067 -DE/DX = 0.0 ! ! D107 D(26,25,30,29) 3.2308 -DE/DX = 0.0 ! ! D108 D(26,25,30,31) -178.6946 -DE/DX = 0.0 ! ! D109 D(17,26,27,28) 178.8668 -DE/DX = 0.0 ! ! D110 D(17,26,27,34) 0.4503 -DE/DX = 0.0 ! ! D111 D(25,26,27,28) 3.7527 -DE/DX = 0.0 ! ! D112 D(25,26,27,34) -174.6638 -DE/DX = 0.0 ! ! D113 D(26,27,28,29) 0.337 -DE/DX = 0.0 ! ! D114 D(26,27,28,33) -179.2628 -DE/DX = 0.0 ! ! D115 D(34,27,28,29) 178.7592 -DE/DX = 0.0 ! ! D116 D(34,27,28,33) -0.8406 -DE/DX = 0.0 ! ! D117 D(27,28,29,30) -2.7809 -DE/DX = 0.0 ! ! D118 D(27,28,29,32) 178.9756 -DE/DX = 0.0 ! ! D119 D(33,28,29,30) 176.8172 -DE/DX = 0.0 ! ! D120 D(33,28,29,32) -1.4264 -DE/DX = 0.0 ! ! D121 D(28,29,30,25) 0.9678 -DE/DX = 0.0 ! ! D122 D(28,29,30,31) -177.0665 -DE/DX = 0.0 ! ! D123 D(32,29,30,25) 179.208 -DE/DX = 0.0 ! ! D124 D(32,29,30,31) 1.1737 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.141190 0.123129 0.119526 2 6 0 -0.118608 0.246993 1.530107 3 6 0 1.072563 0.333989 2.219062 4 6 0 2.285209 0.319424 1.502921 5 6 0 2.289381 0.161850 0.130658 6 6 0 1.087234 0.016979 -0.606908 7 6 0 1.051076 -0.127421 -2.058561 8 6 0 -0.182163 0.159855 -2.705868 9 6 0 -1.392752 0.253253 -1.947115 10 6 0 -1.382229 0.178755 -0.588368 11 1 0 -2.307114 0.234509 -0.019481 12 1 0 -2.325572 0.392610 -2.488130 13 6 0 -0.216268 0.416622 -4.106973 14 6 0 0.944456 0.476373 -4.821465 15 6 0 2.178756 0.077138 -4.232574 16 6 0 2.208068 -0.418130 -2.892204 17 6 0 3.392023 -1.164405 -2.492920 18 6 0 4.595241 -0.944443 -3.218381 19 6 0 4.571772 -0.228410 -4.450020 20 6 0 3.383690 0.174076 -4.986506 21 1 0 3.338766 0.610812 -5.981054 22 1 0 5.504843 -0.088848 -4.990046 23 6 0 5.832671 -1.491356 -2.749758 24 6 0 5.875483 -2.318019 -1.669643 25 6 0 4.663509 -2.753489 -1.048457 26 6 0 3.409684 -2.218144 -1.483576 27 6 0 2.234860 -2.824693 -0.971678 28 6 0 2.289575 -3.836270 -0.032704 29 6 0 3.528543 -4.295557 0.454734 30 6 0 4.693445 -3.764736 -0.057461 31 1 0 5.660788 -4.138554 0.270334 32 1 0 3.564568 -5.080175 1.205597 33 1 0 1.366507 -4.283611 0.325840 34 1 0 1.269585 -2.506396 -1.342810 35 1 0 6.820680 -2.716987 -1.309672 36 1 0 6.741915 -1.232354 -3.286848 37 1 0 0.944878 0.791568 -5.861913 38 1 0 -1.171312 0.648305 -4.571669 39 1 0 3.235044 0.174933 -0.395040 40 1 0 3.227652 0.439417 2.030299 41 1 0 1.076604 0.441638 3.300317 42 1 0 -1.067214 0.304236 2.059078 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.416189 0.000000 3 C 2.434277 1.378808 0.000000 4 C 2.799951 2.405061 1.408397 0.000000 5 C 2.430905 2.786416 2.423161 1.381287 0.000000 6 C 1.431083 2.464507 2.843733 2.444995 1.417797 7 C 2.495663 3.793005 4.302489 3.795644 2.531750 8 C 2.825930 4.237348 5.085232 4.881321 3.762235 9 C 2.419576 3.703317 4.841624 5.043266 4.228900 10 C 1.429821 2.467657 3.732527 4.224143 3.741391 11 H 2.173236 2.681593 4.055019 4.838838 4.599520 12 H 3.412333 4.586734 5.805894 6.098619 5.311223 13 C 4.237342 5.640477 6.456518 6.143106 4.929574 14 C 5.071174 6.444004 7.043131 6.466847 5.141135 15 C 4.932042 6.206064 6.550820 5.741598 4.365456 16 C 3.857783 5.041095 5.289621 4.457248 3.079072 17 C 4.578888 5.522800 5.461488 4.403809 3.139735 18 C 5.891953 6.796177 6.603744 5.405951 4.213898 19 C 6.573914 7.614959 7.552312 6.400469 5.132663 20 C 6.204752 7.398490 7.568824 6.583347 5.232880 21 H 7.040242 8.276674 8.512004 7.563384 6.217379 22 H 7.617765 8.616750 8.473201 7.258881 6.051748 23 C 6.821024 7.533713 7.118967 5.826551 4.856418 24 C 6.735034 7.262700 6.724821 5.469126 4.717093 25 C 5.720511 6.206490 5.753615 4.648509 3.940304 26 C 4.545349 5.254334 5.068041 4.077114 3.086293 27 C 3.940304 4.607927 4.637782 4.001456 3.183953 28 C 4.648509 4.991469 4.893120 4.430345 4.001456 29 C 5.753615 5.923925 5.529682 4.893120 4.637782 30 C 6.206490 6.462987 5.923925 4.991469 4.607927 31 H 7.200530 7.363523 6.697238 5.726026 5.466203 32 H 6.479704 6.484582 6.045690 5.557052 5.500947 33 H 4.662089 4.917539 4.999292 4.839160 4.544438 34 H 3.323119 4.214485 4.559993 4.137021 3.214130 35 H 7.653529 8.062458 7.402788 6.140111 5.558320 36 H 7.798580 8.512243 8.056676 6.723996 5.783443 37 H 6.115879 7.487959 8.094927 7.500680 6.173746 38 H 4.831591 6.204910 7.158756 6.996882 5.858747 39 H 3.415613 3.867604 3.396343 2.127280 1.082038 40 H 3.885896 3.388904 2.165908 1.086611 2.136828 41 H 3.420804 2.144775 1.086608 2.169400 3.405268 42 H 2.156892 1.087631 2.145955 3.398276 3.873733 6 7 8 9 10 6 C 0.000000 7 C 1.459265 0.000000 8 C 2.457115 1.422115 0.000000 9 C 2.828835 2.475808 1.431767 0.000000 10 C 2.474826 2.859403 2.433993 1.360829 0.000000 11 H 3.451664 3.945412 3.426027 2.133584 1.087268 12 H 3.915014 3.443358 2.166977 1.087323 2.131836 13 C 3.756233 2.469440 1.424847 2.464912 3.714381 14 C 4.241924 2.830119 2.417686 3.711363 4.839541 15 C 3.786885 2.457609 2.812759 4.243820 5.096193 16 C 2.582279 1.455371 2.466169 3.782837 4.307455 17 C 3.203867 2.596929 3.817566 5.020132 5.312710 18 C 4.477749 3.817566 4.930084 6.237519 6.626363 19 C 5.193432 4.257297 5.078653 6.486300 7.108325 20 C 4.947653 3.755643 4.232827 5.662029 6.485186 21 H 5.856917 4.600486 4.829819 6.227983 7.180218 22 H 6.224016 5.332086 6.133625 7.546740 8.177906 23 C 5.420891 5.020132 6.237519 7.476272 7.714640 24 C 5.432214 5.312710 6.626363 7.714640 7.750963 25 C 4.545349 4.578888 5.891953 6.821024 6.735034 26 C 3.340374 3.203867 4.477749 5.420891 5.432214 27 C 3.086293 3.139735 4.213898 4.856418 4.717093 28 C 4.077114 4.403809 5.405951 5.826551 5.469126 29 C 5.068041 5.461488 6.603744 7.118967 6.724821 30 C 5.254334 5.522800 6.796177 7.533713 7.262700 31 H 6.241427 6.539296 7.840546 8.599853 8.305457 32 H 5.950070 6.442215 7.536276 7.934738 7.439453 33 H 4.409431 4.801956 5.597679 5.776068 5.320154 34 H 2.634811 2.493907 3.327821 3.881867 3.848551 35 H 6.390685 6.368282 7.698402 8.757233 8.728879 36 H 6.381092 5.925809 7.086511 8.377035 8.676102 37 H 5.313693 3.914244 3.410265 4.591290 5.796658 38 H 4.606401 3.443322 2.167537 2.663341 4.016423 39 H 2.164007 2.761962 4.125221 4.881758 4.621320 40 H 3.422675 4.666644 5.842625 6.099395 5.308142 41 H 3.930249 5.389068 6.143138 5.802478 4.608344 42 H 3.439715 4.650637 4.848595 4.019721 2.669073 11 12 13 14 15 11 H 0.000000 12 H 2.473775 0.000000 13 C 4.594822 2.659021 0.000000 14 C 5.804331 4.018029 1.364313 0.000000 15 C 6.156131 4.840618 2.422224 1.424667 0.000000 16 C 5.391228 4.623253 2.837232 2.473641 1.429245 17 C 6.368282 5.925809 4.257297 3.755643 2.457609 18 C 7.698402 7.086511 5.078653 4.232827 2.812759 19 C 8.195306 7.197780 4.843458 3.713773 2.422224 20 C 7.553823 6.235810 3.713773 2.463430 1.424667 21 H 8.219362 6.658293 4.023452 2.663727 2.165090 22 H 9.264866 8.234488 5.810890 4.598372 3.415285 23 C 8.757233 8.377035 6.486300 5.662029 4.243820 24 C 8.728879 8.676102 7.108325 6.485186 5.096193 25 C 7.653529 7.798580 6.573914 6.204752 4.932042 26 C 6.390685 6.381092 5.193432 4.947653 3.786885 27 C 5.558320 5.783443 5.132663 5.232880 4.365456 28 C 6.140111 6.723996 6.400469 6.583347 5.741598 29 C 7.402788 8.056676 7.552312 7.568824 6.550820 30 C 8.062458 8.512243 7.614959 7.398490 6.206064 31 H 9.093686 9.587623 8.628455 8.334732 7.083275 32 H 8.013946 8.848092 8.528358 8.606142 7.621814 33 H 5.833364 6.589151 6.651857 7.023554 6.360425 34 H 4.696439 4.758272 4.288636 4.593872 3.981454 35 H 9.679491 9.732024 8.195306 7.553823 6.156131 36 H 9.732024 9.246501 7.197780 6.235810 4.840618 37 H 6.709678 4.715658 2.137442 1.087144 2.165090 38 H 4.709957 2.395587 1.087073 2.137389 3.415285 39 H 5.555187 5.945491 5.074290 4.993085 3.981454 40 H 5.905694 7.159378 7.037558 7.222259 6.360425 41 H 4.744840 6.714411 7.519314 8.122931 7.621814 42 H 2.421285 4.718938 6.225506 7.170657 7.083275 16 17 18 19 20 16 C 0.000000 17 C 1.455371 0.000000 18 C 2.466169 1.422115 0.000000 19 C 2.837232 2.469440 1.424847 0.000000 20 C 2.473641 2.830119 2.417686 1.364313 0.000000 21 H 3.446476 3.914244 3.410265 2.137442 1.087144 22 H 3.921491 3.443322 2.167537 1.087073 2.137389 23 C 3.782837 2.475808 1.431767 2.464912 3.711363 24 C 4.307455 2.859403 2.433993 3.714381 4.839541 25 C 3.857783 2.495663 2.825930 4.237342 5.071174 26 C 2.582279 1.459265 2.457115 3.756233 4.241924 27 C 3.079072 2.531750 3.762235 4.929574 5.141135 28 C 4.457248 3.795644 4.881321 6.143106 6.466847 29 C 5.289621 4.302489 5.085232 6.456518 7.043131 30 C 5.041095 3.793005 4.237348 5.640477 6.444004 31 H 5.980341 4.650637 4.848595 6.225506 7.170657 32 H 6.353481 5.389068 6.143138 7.519314 8.122931 33 H 5.099605 4.666644 5.842625 7.037558 7.222259 34 H 2.764458 2.761962 4.125221 5.074290 4.993085 35 H 5.391228 3.945412 3.426027 4.594822 5.804331 36 H 4.623253 3.443358 2.166977 2.659021 4.018029 37 H 3.446476 4.600486 4.829819 4.023452 2.663727 38 H 3.921491 5.332086 6.133625 5.810890 4.598372 39 H 2.764458 2.493907 3.327821 4.288636 4.593872 40 H 5.099605 4.801956 5.597679 6.651857 7.023554 41 H 6.353481 6.442215 7.536276 8.528358 8.606142 42 H 5.980341 6.539296 7.840546 8.628455 8.334732 21 22 23 24 25 21 H 0.000000 22 H 2.482642 0.000000 23 C 4.591290 2.663341 0.000000 24 C 5.796658 4.016423 1.360829 0.000000 25 C 6.115879 4.831591 2.419576 1.429821 0.000000 26 C 5.313693 4.606401 2.828835 2.474826 1.431083 27 C 6.173746 5.858747 4.228900 3.741391 2.430905 28 C 7.500680 6.996882 5.043266 4.224143 2.799951 29 C 8.094927 7.158756 4.841624 3.732527 2.434277 30 C 7.487959 6.204910 3.703317 2.467657 1.416189 31 H 8.187070 6.640484 4.019721 2.669073 2.156892 32 H 9.169856 8.189261 5.802478 4.608344 3.420804 33 H 8.223265 7.936026 6.099395 5.308142 3.885896 34 H 5.959179 6.089687 4.881758 4.621320 3.415613 35 H 6.709678 4.709957 2.133584 1.087268 2.173236 36 H 4.715658 2.395587 1.087323 2.131836 3.412333 37 H 2.403658 4.725312 6.227983 7.180218 7.040242 38 H 4.725312 6.729746 7.546740 8.177906 7.617765 39 H 5.603954 5.131827 3.881867 3.848551 3.323119 40 H 8.013957 7.399318 5.776068 5.320154 4.662089 41 H 9.554572 9.413864 7.934738 7.439453 6.479704 42 H 9.173351 9.645548 8.599853 8.305457 7.200530 26 27 28 29 30 26 C 0.000000 27 C 1.417797 0.000000 28 C 2.444995 1.381287 0.000000 29 C 2.843733 2.423161 1.408397 0.000000 30 C 2.464507 2.786416 2.405061 1.378808 0.000000 31 H 3.439715 3.873733 3.398276 2.145955 1.087631 32 H 3.930249 3.405268 2.169400 1.086608 2.144775 33 H 3.422675 2.136828 1.086611 2.165908 3.388904 34 H 2.164007 1.082038 2.127280 3.396343 3.867604 35 H 3.451664 4.599520 4.838838 4.055019 2.681593 36 H 3.915014 5.311223 6.098619 5.805894 4.586734 37 H 5.856917 6.217379 7.563384 8.512004 8.276674 38 H 6.224016 6.051748 7.258881 8.473201 8.616750 39 H 2.634811 3.214130 4.137021 4.559993 4.214485 40 H 4.409431 4.544438 4.839160 4.999292 4.917539 41 H 5.950070 5.500947 5.557052 6.045690 6.484582 42 H 6.241427 5.466203 5.726026 6.697238 7.363523 31 32 33 34 35 31 H 0.000000 32 H 2.481029 0.000000 33 H 4.297089 2.497991 0.000000 34 H 4.954678 4.287850 2.439729 0.000000 35 H 2.421285 4.744840 5.905694 5.555187 0.000000 36 H 4.718938 6.714411 7.159378 5.945491 2.473775 37 H 9.173351 9.554572 8.013957 5.603954 8.219362 38 H 9.645548 9.413864 7.399318 5.131827 9.264866 39 H 4.993308 5.503342 4.887710 3.456996 4.696439 40 H 5.474984 5.591023 5.355001 4.887710 5.833364 41 H 7.153580 6.408451 5.591023 5.503342 8.013946 42 H 8.258571 7.153580 5.474984 4.993308 9.093686 36 37 38 39 40 36 H 0.000000 37 H 6.658293 0.000000 38 H 8.234488 2.482642 0.000000 39 H 4.758272 5.959179 6.089687 0.000000 40 H 6.589151 8.223265 7.936026 2.439729 0.000000 41 H 8.848092 9.169856 8.189261 4.287850 2.497991 42 H 9.587623 8.187070 6.640484 4.954678 4.297089 41 42 41 H 0.000000 42 H 2.481029 0.000000 Stoichiometry C26H16 Framework group C2[C2(CC),X(C24H16)] Deg. of freedom 60 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 2.860255 -1.166439 2 6 0 -0.506330 3.191579 -2.446848 3 6 0 -1.414655 2.375521 -3.087244 4 6 0 -1.859745 1.203468 -2.445552 5 6 0 -1.351988 0.840545 -1.213309 6 6 0 -0.378234 1.626795 -0.547154 7 6 0 0.163251 1.288161 0.764934 8 6 0 0.786326 2.336263 1.496830 9 6 0 1.155913 3.554930 0.842451 10 6 0 0.827751 3.786051 -0.457836 11 1 0 1.125498 4.707057 -0.953060 12 1 0 1.703350 4.298028 1.417245 13 6 0 0.994836 2.207957 2.900486 14 6 0 0.518594 1.117220 3.567448 15 6 0 0.000000 0.000000 2.851518 16 6 0 0.000000 0.000000 1.422273 17 6 0 -0.163251 -1.288161 0.764934 18 6 0 -0.786326 -2.336263 1.496830 19 6 0 -0.994836 -2.207957 2.900486 20 6 0 -0.518594 -1.117220 3.567448 21 1 0 -0.560863 -1.062933 4.652413 22 1 0 -1.459791 -3.031729 3.436156 23 6 0 -1.155913 -3.554930 0.842451 24 6 0 -0.827751 -3.786051 -0.457836 25 6 0 0.000000 -2.860255 -1.166439 26 6 0 0.378234 -1.626795 -0.547154 27 6 0 1.351988 -0.840545 -1.213309 28 6 0 1.859745 -1.203468 -2.445552 29 6 0 1.414655 -2.375521 -3.087244 30 6 0 0.506330 -3.191579 -2.446848 31 1 0 0.185690 -4.125108 -2.903635 32 1 0 1.805636 -2.647024 -4.064043 33 1 0 2.613943 -0.579921 -2.917884 34 1 0 1.727639 0.054479 -0.735162 35 1 0 -1.125498 -4.707057 -0.953060 36 1 0 -1.703350 -4.298028 1.417245 37 1 0 0.560863 1.062933 4.652413 38 1 0 1.459791 3.031729 3.436156 39 1 0 -1.727639 -0.054479 -0.735162 40 1 0 -2.613943 0.579921 -2.917884 41 1 0 -1.805636 2.647024 -4.064043 42 1 0 -0.185690 4.125108 -2.903635 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2864453 0.2376203 0.1547137 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) Virtual (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.20659 -10.20437 -10.20434 -10.19941 -10.19867 Alpha occ. eigenvalues -- -10.19867 -10.19774 -10.19774 -10.19474 -10.19474 Alpha occ. eigenvalues -- -10.19069 -10.19068 -10.18992 -10.18992 -10.18947 Alpha occ. eigenvalues -- -10.18947 -10.18871 -10.18871 -10.18646 -10.18646 Alpha occ. eigenvalues -- -10.18584 -10.18584 -10.18436 -10.18436 -10.18206 Alpha occ. eigenvalues -- -10.18205 -0.88821 -0.86935 -0.85234 -0.83117 Alpha occ. eigenvalues -- -0.80902 -0.78649 -0.78552 -0.75639 -0.75138 Alpha occ. eigenvalues -- -0.72960 -0.72904 -0.70766 -0.70626 -0.63971 Alpha occ. eigenvalues -- -0.63443 -0.61414 -0.60844 -0.60826 -0.59401 Alpha occ. eigenvalues -- -0.57006 -0.55316 -0.53232 -0.52081 -0.50567 Alpha occ. eigenvalues -- -0.50513 -0.48840 -0.47953 -0.47307 -0.45759 Alpha occ. eigenvalues -- -0.44657 -0.44468 -0.42840 -0.42621 -0.42394 Alpha occ. eigenvalues -- -0.41853 -0.41582 -0.41231 -0.40048 -0.39750 Alpha occ. eigenvalues -- -0.39213 -0.38932 -0.38134 -0.36640 -0.36413 Alpha occ. eigenvalues -- -0.35983 -0.35130 -0.34508 -0.33895 -0.33395 Alpha occ. eigenvalues -- -0.31996 -0.31816 -0.31059 -0.29197 -0.28304 Alpha occ. eigenvalues -- -0.27194 -0.25519 -0.22586 -0.22181 -0.20192 Alpha occ. eigenvalues -- -0.19979 Alpha virt. eigenvalues -- -0.05431 -0.04721 -0.02122 -0.01842 0.01720 Alpha virt. eigenvalues -- 0.02632 0.04600 0.05063 0.08737 0.09521 Alpha virt. eigenvalues -- 0.10317 0.10739 0.11456 0.11973 0.12477 Alpha virt. eigenvalues -- 0.13622 0.14585 0.14688 0.15994 0.16096 Alpha virt. eigenvalues -- 0.17276 0.17448 0.18299 0.19051 0.19863 Alpha virt. eigenvalues -- 0.19925 0.20621 0.20861 0.21927 0.22363 Alpha virt. eigenvalues -- 0.25312 0.25616 0.26947 0.27101 0.28304 Alpha virt. eigenvalues -- 0.28635 0.30238 0.30639 0.30802 0.31696 Alpha virt. eigenvalues -- 0.32000 0.32868 0.33302 0.34707 0.35992 Alpha virt. eigenvalues -- 0.37263 0.38475 0.40955 0.44771 0.44796 Alpha virt. eigenvalues -- 0.45923 0.46996 0.48019 0.48579 0.49520 Alpha virt. eigenvalues -- 0.50090 0.51227 0.51897 0.52425 0.53063 Alpha virt. eigenvalues -- 0.53614 0.54244 0.54636 0.55119 0.55199 Alpha virt. eigenvalues -- 0.55859 0.56114 0.56121 0.56568 0.56969 Alpha virt. eigenvalues -- 0.57535 0.58329 0.58361 0.58983 0.59170 Alpha virt. eigenvalues -- 0.59577 0.59785 0.60005 0.60327 0.60430 Alpha virt. eigenvalues -- 0.61248 0.61264 0.61568 0.61661 0.62267 Alpha virt. eigenvalues -- 0.62484 0.62514 0.63117 0.64141 0.64198 Alpha virt. eigenvalues -- 0.64743 0.65994 0.66108 0.66387 0.66767 Alpha virt. eigenvalues -- 0.68500 0.68858 0.69667 0.70505 0.73157 Alpha virt. eigenvalues -- 0.73461 0.73869 0.75839 0.78698 0.81801 Alpha virt. eigenvalues -- 0.82049 0.82651 0.83074 0.83445 0.83514 Alpha virt. eigenvalues -- 0.84203 0.84346 0.84786 0.85543 0.85692 Alpha virt. eigenvalues -- 0.85879 0.86116 0.86474 0.86543 0.88424 Alpha virt. eigenvalues -- 0.88498 0.90895 0.91103 0.92219 0.93584 Alpha virt. eigenvalues -- 0.93899 0.94513 0.94719 0.95665 0.97168 Alpha virt. eigenvalues -- 0.97217 0.97771 0.98205 0.99010 1.00282 Alpha virt. eigenvalues -- 1.00881 1.01936 1.03120 1.03794 1.04909 Alpha virt. eigenvalues -- 1.06098 1.06506 1.08406 1.08953 1.10440 Alpha virt. eigenvalues -- 1.11651 1.12348 1.13236 1.15096 1.15823 Alpha virt. eigenvalues -- 1.17230 1.17533 1.19067 1.20667 1.21602 Alpha virt. eigenvalues -- 1.23285 1.23826 1.23885 1.25414 1.25519 Alpha virt. eigenvalues -- 1.25797 1.28207 1.28386 1.28821 1.32929 Alpha virt. eigenvalues -- 1.33101 1.33878 1.34223 1.36794 1.38214 Alpha virt. eigenvalues -- 1.39734 1.41985 1.42458 1.43589 1.43877 Alpha virt. eigenvalues -- 1.44329 1.46194 1.46602 1.47245 1.48202 Alpha virt. eigenvalues -- 1.48221 1.50031 1.50284 1.50367 1.50954 Alpha virt. eigenvalues -- 1.51048 1.54006 1.54619 1.54723 1.55438 Alpha virt. eigenvalues -- 1.56666 1.60584 1.61176 1.62945 1.69879 Alpha virt. eigenvalues -- 1.72207 1.72560 1.73407 1.74105 1.76202 Alpha virt. eigenvalues -- 1.76760 1.78213 1.78801 1.79800 1.80216 Alpha virt. eigenvalues -- 1.80461 1.81654 1.84475 1.84731 1.86131 Alpha virt. eigenvalues -- 1.87331 1.87929 1.88066 1.89366 1.89833 Alpha virt. eigenvalues -- 1.90781 1.91345 1.92585 1.93218 1.94105 Alpha virt. eigenvalues -- 1.94478 1.96448 1.96908 1.97751 1.99530 Alpha virt. eigenvalues -- 2.00435 2.00466 2.02336 2.03474 2.03760 Alpha virt. eigenvalues -- 2.05388 2.05694 2.09176 2.09795 2.12554 Alpha virt. eigenvalues -- 2.14061 2.14419 2.15055 2.15944 2.19989 Alpha virt. eigenvalues -- 2.21703 2.21722 2.21994 2.22395 2.24222 Alpha virt. eigenvalues -- 2.25284 2.26075 2.27127 2.27222 2.28501 Alpha virt. eigenvalues -- 2.29146 2.30752 2.32572 2.33014 2.33154 Alpha virt. eigenvalues -- 2.33505 2.34022 2.34534 2.34784 2.36119 Alpha virt. eigenvalues -- 2.36141 2.37740 2.38015 2.39299 2.42531 Alpha virt. eigenvalues -- 2.46489 2.47140 2.52265 2.58030 2.58342 Alpha virt. eigenvalues -- 2.60432 2.60476 2.62152 2.62467 2.63534 Alpha virt. eigenvalues -- 2.64649 2.66194 2.66372 2.67520 2.68359 Alpha virt. eigenvalues -- 2.68814 2.69860 2.71832 2.74304 2.74432 Alpha virt. eigenvalues -- 2.74702 2.77736 2.79083 2.79686 2.82949 Alpha virt. eigenvalues -- 2.83182 2.83952 2.85638 2.86662 2.88349 Alpha virt. eigenvalues -- 2.90392 2.91068 2.92434 2.93331 2.96658 Alpha virt. eigenvalues -- 3.02184 3.03719 3.09445 3.12020 3.29585 Alpha virt. eigenvalues -- 3.32272 3.37945 3.42268 3.47134 3.53839 Alpha virt. eigenvalues -- 4.08534 4.09505 4.09756 4.10267 4.10539 Alpha virt. eigenvalues -- 4.11868 4.11961 4.12654 4.14514 4.16497 Alpha virt. eigenvalues -- 4.19001 4.19343 4.22543 4.27256 4.30054 Alpha virt. eigenvalues -- 4.33976 4.34137 4.39722 4.40054 4.47068 Alpha virt. eigenvalues -- 4.48648 4.51489 4.60477 4.69593 4.79705 Alpha virt. eigenvalues -- 4.90818 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.735706 0.464556 -0.007925 -0.037281 -0.049436 0.458612 2 C 0.464556 5.086451 0.513839 -0.022147 -0.067039 -0.025834 3 C -0.007925 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H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 39 H 0.000000 0.000000 -0.000001 0.000247 0.000001 0.000001 40 H 0.000000 0.000000 0.000000 -0.000001 0.000000 0.000000 41 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 37 38 39 40 41 42 1 C -0.000001 -0.000002 0.004919 0.001015 0.002794 -0.042730 2 C 0.000000 0.000000 0.000567 0.004408 -0.037868 0.354551 3 C 0.000000 0.000000 0.004572 -0.042758 0.356373 -0.045854 4 C 0.000000 0.000000 -0.042195 0.357537 -0.040781 0.004636 5 C 0.000000 0.000002 0.347462 -0.036508 0.004256 0.000481 6 C 0.000018 -0.000150 -0.034788 0.002941 0.001017 0.004495 7 C 0.000792 0.004595 -0.011497 -0.000207 0.000015 -0.000163 8 C 0.002578 -0.040857 -0.000084 0.000002 -0.000001 0.000013 9 C -0.000202 -0.008294 0.000012 0.000000 0.000004 0.000330 10 C 0.000004 0.000292 -0.000180 0.000009 -0.000196 -0.008937 11 H 0.000000 -0.000014 0.000002 0.000000 -0.000013 0.006863 12 H -0.000013 0.006845 0.000000 0.000000 0.000000 -0.000013 13 C -0.039639 0.352736 0.000001 0.000000 0.000000 0.000000 14 C 0.353042 -0.039578 -0.000002 0.000000 0.000000 0.000000 15 C -0.040412 0.002860 -0.000041 0.000000 0.000000 0.000000 16 C 0.004545 0.000691 0.002349 0.000002 0.000000 0.000001 17 C -0.000167 0.000015 0.007081 0.000002 0.000000 0.000000 18 C 0.000005 -0.000001 0.001282 -0.000001 0.000000 0.000000 19 C 0.000284 0.000004 0.000023 0.000000 0.000000 0.000000 20 C -0.008747 -0.000193 -0.000038 0.000000 0.000000 0.000000 21 H 0.006765 -0.000013 0.000000 0.000000 0.000000 0.000000 22 H -0.000013 0.000000 0.000000 0.000000 0.000000 0.000000 23 C 0.000000 0.000000 0.000142 -0.000001 0.000000 0.000000 24 C 0.000000 0.000000 0.000164 -0.000002 0.000000 0.000000 25 C 0.000000 0.000000 -0.000560 0.000019 0.000000 0.000000 26 C 0.000002 0.000000 0.000564 0.000011 0.000000 0.000000 27 C 0.000000 0.000000 -0.002478 -0.000001 0.000000 0.000000 28 C 0.000000 0.000000 -0.000180 -0.000011 -0.000001 0.000000 29 C 0.000000 0.000000 0.000032 0.000003 0.000000 0.000000 30 C 0.000000 0.000000 0.000047 0.000007 0.000000 0.000000 31 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 32 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 33 H 0.000000 0.000000 -0.000001 0.000000 0.000000 0.000000 34 H 0.000000 0.000000 0.000247 -0.000001 0.000000 0.000000 35 H 0.000000 0.000000 0.000001 0.000000 0.000000 0.000000 36 H 0.000000 0.000000 0.000001 0.000000 0.000000 0.000000 37 H 0.594207 -0.004599 0.000000 0.000000 0.000000 0.000000 38 H -0.004599 0.595182 0.000000 0.000000 0.000000 0.000000 39 H 0.000000 0.000000 0.578309 -0.005566 -0.000188 0.000018 40 H 0.000000 0.000000 -0.005566 0.594090 -0.004824 -0.000195 41 H 0.000000 0.000000 -0.000188 -0.004824 0.596341 -0.005364 42 H 0.000000 0.000000 0.000018 -0.000195 -0.005364 0.604780 Mulliken charges: 1 1 C 0.134201 2 C -0.201308 3 C -0.129581 4 C -0.135883 5 C -0.178653 6 C 0.070519 7 C -0.046720 8 C 0.135986 9 C -0.198514 10 C -0.188246 11 H 0.129763 12 H 0.130175 13 C -0.193178 14 C -0.192386 15 C 0.138042 16 C -0.005563 17 C -0.046720 18 C 0.135986 19 C -0.193178 20 C -0.192386 21 H 0.131552 22 H 0.130479 23 C -0.198514 24 C -0.188246 25 C 0.134201 26 C 0.070519 27 C -0.178653 28 C -0.135883 29 C -0.129581 30 C -0.201308 31 H 0.127086 32 H 0.128436 33 H 0.130029 34 H 0.150004 35 H 0.129763 36 H 0.130175 37 H 0.131552 38 H 0.130479 39 H 0.150004 40 H 0.130029 41 H 0.128436 42 H 0.127086 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.134201 2 C -0.074222 3 C -0.001145 4 C -0.005854 5 C -0.028649 6 C 0.070519 7 C -0.046720 8 C 0.135986 9 C -0.068338 10 C -0.058483 13 C -0.062699 14 C -0.060834 15 C 0.138042 16 C -0.005563 17 C -0.046720 18 C 0.135986 19 C -0.062699 20 C -0.060834 23 C -0.068338 24 C -0.058483 25 C 0.134201 26 C 0.070519 27 C -0.028649 28 C -0.005854 29 C -0.001145 30 C -0.074222 Electronic spatial extent (au): = 7283.5901 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0115 Tot= 0.0115 Quadrupole moment (field-independent basis, Debye-Ang): XX= -147.3709 YY= -134.3865 ZZ= -131.5542 XY= 8.7292 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.6004 YY= 3.3840 ZZ= 6.2163 XY= 8.7292 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 14.9048 XYY= 0.0000 XXY= 0.0000 XXZ= -12.4410 XZZ= 0.0000 YZZ= 0.0000 YYZ= -12.9676 XYZ= 17.3023 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1058.1200 YYYY= -4721.1301 ZZZZ= -3768.9980 XXXY= -129.0107 XXXZ= 0.0000 YYYX= 42.5480 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -1019.0685 XXZZ= -821.7285 YYZZ= -1380.5238 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -33.5331 N-N= 2.119229040080D+03 E-N=-6.555068022749D+03 KE= 9.907276007906D+02 Symmetry A KE= 5.273399047082D+02 Symmetry B KE= 4.633876960824D+02 1\1\GINC-COMPUTE-0-3\FOpt\RB3LYP\6-31G(d)\C26H16\BESSELMAN\23-Jun-2019 \0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C26H16 [6]helicene\\ 0,1\C,-0.1411898039,0.1231291718,0.1195262717\C,-0.1186075,0.246992953 1,1.5301072029\C,1.0725625593,0.3339888973,2.2190616365\C,2.2852093283 ,0.3194241793,1.5029213678\C,2.2893808017,0.1618500737,0.1306580414\C, 1.087233615,0.0169789687,-0.6069080006\C,1.0510757097,-0.1274209955,-2 .0585608736\C,-0.1821626167,0.1598547556,-2.7058676557\C,-1.3927520848 ,0.2532525308,-1.9471151083\C,-1.382229383,0.1787550107,-0.5883678631\ H,-2.3071137925,0.2345091082,-0.0194809298\H,-2.3255723703,0.392610206 4,-2.488129569\C,-0.2162684083,0.4166224821,-4.1069728355\C,0.94445623 51,0.4763728974,-4.8214648468\C,2.1787561127,0.0771375838,-4.232574003 1\C,2.2080681357,-0.4181296732,-2.8922037106\C,3.3920229387,-1.1644050 835,-2.4929200704\C,4.5952407548,-0.9444427017,-3.2183810512\C,4.57177 21058,-0.2284104505,-4.4500204599\C,3.3836903263,0.1740758679,-4.98650 63339\H,3.3387664689,0.6108120281,-5.9810538055\H,5.5048433767,-0.0888 479643,-4.9900457164\C,5.8326712008,-1.4913560014,-2.7497584238\C,5.87 54830191,-2.3180191265,-1.6696427309\C,4.6635085571,-2.7534887268,-1.0 484570039\C,3.4096836035,-2.2181443864,-1.4835755358\C,2.2348604333,-2 .8246926257,-0.9716781687\C,2.2895754302,-3.8362696173,-0.0327043159\C ,3.5285427803,-4.2955570357,0.4547340643\C,4.6934453846,-3.76473603,-0 .0574608191\H,5.6607879423,-4.1385542024,0.2703337212\H,3.5645676927,- 5.0801748321,1.2055968012\H,1.3665067771,-4.2836107052,0.3258399168\H, 1.2695852982,-2.5063964539,-1.3428096259\H,6.8206802544,-2.7169865706, -1.3096716236\H,6.7419148673,-1.2323540206,-3.2868476363\H,0.944877579 4,0.7915683807,-5.8619132741\H,-1.1713115373,0.6483049943,-4.571669292 4\H,3.2350435409,0.1749325166,-0.3950395251\H,3.2276518625,0.439416692 4,2.0302994302\H,1.0766035043,0.441638496,3.3003169094\H,-1.0672137957 ,0.3042360089,2.0590781273\\Version=EM64L-G09RevD.01\State=1-A\HF=-100 0.4429616\RMSD=9.774e-09\RMSF=7.627e-06\Dipole=-0.000093,0.0015713,-0. 0042525\Quadrupole=5.5899376,-8.4530795,2.8631419,-1.6143569,-0.617679 5,-4.7958296\PG=C02 [C2(C1C1),X(C24H16)]\\@ It takes a long time to grow an old friend. -- John Leonard Job cpu time: 0 days 1 hours 7 minutes 0.0 seconds. File lengths (MBytes): RWF= 115 Int= 0 D2E= 0 Chk= 14 Scr= 1 Normal termination of Gaussian 09 at Sun Jun 23 14:51:20 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=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=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=2,18=1,28=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-13362/385220/Gau-12935.chk" ------------------ C26H16 [6]helicene ------------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.1411898039,0.1231291718,0.1195262717 C,0,-0.1186075,0.2469929531,1.5301072029 C,0,1.0725625593,0.3339888973,2.2190616365 C,0,2.2852093283,0.3194241793,1.5029213678 C,0,2.2893808017,0.1618500737,0.1306580414 C,0,1.087233615,0.0169789687,-0.6069080006 C,0,1.0510757097,-0.1274209955,-2.0585608736 C,0,-0.1821626167,0.1598547556,-2.7058676557 C,0,-1.3927520848,0.2532525308,-1.9471151083 C,0,-1.382229383,0.1787550107,-0.5883678631 H,0,-2.3071137925,0.2345091082,-0.0194809298 H,0,-2.3255723703,0.3926102064,-2.488129569 C,0,-0.2162684083,0.4166224821,-4.1069728355 C,0,0.9444562351,0.4763728974,-4.8214648468 C,0,2.1787561127,0.0771375838,-4.2325740031 C,0,2.2080681357,-0.4181296732,-2.8922037106 C,0,3.3920229387,-1.1644050835,-2.4929200704 C,0,4.5952407548,-0.9444427017,-3.2183810512 C,0,4.5717721058,-0.2284104505,-4.4500204599 C,0,3.3836903263,0.1740758679,-4.9865063339 H,0,3.3387664689,0.6108120281,-5.9810538055 H,0,5.5048433767,-0.0888479643,-4.9900457164 C,0,5.8326712008,-1.4913560014,-2.7497584238 C,0,5.8754830191,-2.3180191265,-1.6696427309 C,0,4.6635085571,-2.7534887268,-1.0484570039 C,0,3.4096836035,-2.2181443864,-1.4835755358 C,0,2.2348604333,-2.8246926257,-0.9716781687 C,0,2.2895754302,-3.8362696173,-0.0327043159 C,0,3.5285427803,-4.2955570357,0.4547340643 C,0,4.6934453846,-3.76473603,-0.0574608191 H,0,5.6607879423,-4.1385542024,0.2703337212 H,0,3.5645676927,-5.0801748321,1.2055968012 H,0,1.3665067771,-4.2836107052,0.3258399168 H,0,1.2695852982,-2.5063964539,-1.3428096259 H,0,6.8206802544,-2.7169865706,-1.3096716236 H,0,6.7419148673,-1.2323540206,-3.2868476363 H,0,0.9448775794,0.7915683807,-5.8619132741 H,0,-1.1713115373,0.6483049943,-4.5716692924 H,0,3.2350435409,0.1749325166,-0.3950395251 H,0,3.2276518625,0.4394166924,2.0302994302 H,0,1.0766035043,0.441638496,3.3003169094 H,0,-1.0672137957,0.3042360089,2.0590781273 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4162 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4311 calculate D2E/DX2 analytically ! ! R3 R(1,10) 1.4298 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3788 calculate D2E/DX2 analytically ! ! R5 R(2,42) 1.0876 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4084 calculate D2E/DX2 analytically ! ! R7 R(3,41) 1.0866 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3813 calculate D2E/DX2 analytically ! ! R9 R(4,40) 1.0866 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.4178 calculate D2E/DX2 analytically ! ! R11 R(5,39) 1.082 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.4593 calculate D2E/DX2 analytically ! ! R13 R(7,8) 1.4221 calculate D2E/DX2 analytically ! ! R14 R(7,16) 1.4554 calculate D2E/DX2 analytically ! ! R15 R(8,9) 1.4318 calculate D2E/DX2 analytically ! ! R16 R(8,13) 1.4248 calculate D2E/DX2 analytically ! ! R17 R(9,10) 1.3608 calculate D2E/DX2 analytically ! ! R18 R(9,12) 1.0873 calculate D2E/DX2 analytically ! ! R19 R(10,11) 1.0873 calculate D2E/DX2 analytically ! ! R20 R(13,14) 1.3643 calculate D2E/DX2 analytically ! ! R21 R(13,38) 1.0871 calculate D2E/DX2 analytically ! ! R22 R(14,15) 1.4247 calculate D2E/DX2 analytically ! ! R23 R(14,37) 1.0871 calculate D2E/DX2 analytically ! ! R24 R(15,16) 1.4292 calculate D2E/DX2 analytically ! ! R25 R(15,20) 1.4247 calculate D2E/DX2 analytically ! ! R26 R(16,17) 1.4554 calculate D2E/DX2 analytically ! ! R27 R(17,18) 1.4221 calculate D2E/DX2 analytically ! ! R28 R(17,26) 1.4593 calculate D2E/DX2 analytically ! ! R29 R(18,19) 1.4248 calculate D2E/DX2 analytically ! ! R30 R(18,23) 1.4318 calculate D2E/DX2 analytically ! ! R31 R(19,20) 1.3643 calculate D2E/DX2 analytically ! ! R32 R(19,22) 1.0871 calculate D2E/DX2 analytically ! ! R33 R(20,21) 1.0871 calculate D2E/DX2 analytically ! ! R34 R(23,24) 1.3608 calculate D2E/DX2 analytically ! ! R35 R(23,36) 1.0873 calculate D2E/DX2 analytically ! ! R36 R(24,25) 1.4298 calculate D2E/DX2 analytically ! ! R37 R(24,35) 1.0873 calculate D2E/DX2 analytically ! ! R38 R(25,26) 1.4311 calculate D2E/DX2 analytically ! ! R39 R(25,30) 1.4162 calculate D2E/DX2 analytically ! ! R40 R(26,27) 1.4178 calculate D2E/DX2 analytically ! ! R41 R(27,28) 1.3813 calculate D2E/DX2 analytically ! ! R42 R(27,34) 1.082 calculate D2E/DX2 analytically ! ! R43 R(28,29) 1.4084 calculate D2E/DX2 analytically ! ! R44 R(28,33) 1.0866 calculate D2E/DX2 analytically ! ! R45 R(29,30) 1.3788 calculate D2E/DX2 analytically ! ! R46 R(29,32) 1.0866 calculate D2E/DX2 analytically ! ! R47 R(30,31) 1.0876 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 119.8943 calculate D2E/DX2 analytically ! ! A2 A(2,1,10) 120.2365 calculate D2E/DX2 analytically ! ! A3 A(6,1,10) 119.7769 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.1305 calculate D2E/DX2 analytically ! ! A5 A(1,2,42) 118.3672 calculate D2E/DX2 analytically ! ! A6 A(3,2,42) 120.474 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 119.2823 calculate D2E/DX2 analytically ! ! A8 A(2,3,41) 120.4427 calculate D2E/DX2 analytically ! ! A9 A(4,3,41) 120.2515 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.5931 calculate D2E/DX2 analytically ! ! A11 A(3,4,40) 119.9238 calculate D2E/DX2 analytically ! ! A12 A(5,4,40) 119.482 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.73 calculate D2E/DX2 analytically ! ! A14 A(4,5,39) 118.9421 calculate D2E/DX2 analytically ! ! A15 A(6,5,39) 119.3093 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 117.1406 calculate D2E/DX2 analytically ! ! A17 A(1,6,7) 119.4086 calculate D2E/DX2 analytically ! ! A18 A(5,6,7) 123.2728 calculate D2E/DX2 analytically ! ! A19 A(6,7,8) 117.0196 calculate D2E/DX2 analytically ! ! A20 A(6,7,16) 124.7422 calculate D2E/DX2 analytically ! ! A21 A(8,7,16) 117.9709 calculate D2E/DX2 analytically ! ! A22 A(7,8,9) 120.3438 calculate D2E/DX2 analytically ! ! A23 A(7,8,13) 120.3146 calculate D2E/DX2 analytically ! ! A24 A(9,8,13) 119.2826 calculate D2E/DX2 analytically ! ! A25 A(8,9,10) 121.2667 calculate D2E/DX2 analytically ! ! A26 A(8,9,12) 118.038 calculate D2E/DX2 analytically ! ! A27 A(10,9,12) 120.6941 calculate D2E/DX2 analytically ! ! A28 A(1,10,9) 120.2104 calculate D2E/DX2 analytically ! ! A29 A(1,10,11) 118.7695 calculate D2E/DX2 analytically ! ! A30 A(9,10,11) 120.8666 calculate D2E/DX2 analytically ! ! A31 A(8,13,14) 120.1657 calculate D2E/DX2 analytically ! ! A32 A(8,13,38) 118.6716 calculate D2E/DX2 analytically ! ! A33 A(14,13,38) 120.9468 calculate D2E/DX2 analytically ! ! A34 A(13,14,15) 120.5538 calculate D2E/DX2 analytically ! ! A35 A(13,14,37) 120.9463 calculate D2E/DX2 analytically ! ! A36 A(15,14,37) 118.4577 calculate D2E/DX2 analytically ! ! A37 A(14,15,16) 120.1672 calculate D2E/DX2 analytically ! ! A38 A(14,15,20) 119.6657 calculate D2E/DX2 analytically ! ! A39 A(16,15,20) 120.1672 calculate D2E/DX2 analytically ! ! A40 A(7,16,15) 116.8505 calculate D2E/DX2 analytically ! ! A41 A(7,16,17) 126.299 calculate D2E/DX2 analytically ! ! A42 A(15,16,17) 116.8505 calculate D2E/DX2 analytically ! ! A43 A(16,17,18) 117.9709 calculate D2E/DX2 analytically ! ! A44 A(16,17,26) 124.7422 calculate D2E/DX2 analytically ! ! A45 A(18,17,26) 117.0196 calculate D2E/DX2 analytically ! ! A46 A(17,18,19) 120.3146 calculate D2E/DX2 analytically ! ! A47 A(17,18,23) 120.3438 calculate D2E/DX2 analytically ! ! A48 A(19,18,23) 119.2826 calculate D2E/DX2 analytically ! ! A49 A(18,19,20) 120.1657 calculate D2E/DX2 analytically ! ! A50 A(18,19,22) 118.6716 calculate D2E/DX2 analytically ! ! A51 A(20,19,22) 120.9468 calculate D2E/DX2 analytically ! ! A52 A(15,20,19) 120.5538 calculate D2E/DX2 analytically ! ! A53 A(15,20,21) 118.4577 calculate D2E/DX2 analytically ! ! A54 A(19,20,21) 120.9463 calculate D2E/DX2 analytically ! ! A55 A(18,23,24) 121.2667 calculate D2E/DX2 analytically ! ! A56 A(18,23,36) 118.038 calculate D2E/DX2 analytically ! ! A57 A(24,23,36) 120.6941 calculate D2E/DX2 analytically ! ! A58 A(23,24,25) 120.2104 calculate D2E/DX2 analytically ! ! A59 A(23,24,35) 120.8666 calculate D2E/DX2 analytically ! ! A60 A(25,24,35) 118.7695 calculate D2E/DX2 analytically ! ! A61 A(24,25,26) 119.7769 calculate D2E/DX2 analytically ! ! A62 A(24,25,30) 120.2365 calculate D2E/DX2 analytically ! ! A63 A(26,25,30) 119.8943 calculate D2E/DX2 analytically ! ! A64 A(17,26,25) 119.4086 calculate D2E/DX2 analytically ! ! A65 A(17,26,27) 123.2728 calculate D2E/DX2 analytically ! ! A66 A(25,26,27) 117.1406 calculate D2E/DX2 analytically ! ! A67 A(26,27,28) 121.73 calculate D2E/DX2 analytically ! ! A68 A(26,27,34) 119.3093 calculate D2E/DX2 analytically ! ! A69 A(28,27,34) 118.9421 calculate D2E/DX2 analytically ! ! A70 A(27,28,29) 120.5931 calculate D2E/DX2 analytically ! ! A71 A(27,28,33) 119.482 calculate D2E/DX2 analytically ! ! A72 A(29,28,33) 119.9238 calculate D2E/DX2 analytically ! ! A73 A(28,29,30) 119.2823 calculate D2E/DX2 analytically ! ! A74 A(28,29,32) 120.2515 calculate D2E/DX2 analytically ! ! A75 A(30,29,32) 120.4427 calculate D2E/DX2 analytically ! ! A76 A(25,30,29) 121.1305 calculate D2E/DX2 analytically ! ! A77 A(25,30,31) 118.3672 calculate D2E/DX2 analytically ! ! A78 A(29,30,31) 120.474 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 3.2308 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,42) -178.6946 calculate D2E/DX2 analytically ! ! D3 D(10,1,2,3) -173.268 calculate D2E/DX2 analytically ! ! D4 D(10,1,2,42) 4.8067 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -5.4682 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,7) 179.2205 calculate D2E/DX2 analytically ! ! D7 D(10,1,6,5) 171.0467 calculate D2E/DX2 analytically ! ! D8 D(10,1,6,7) -4.2645 calculate D2E/DX2 analytically ! ! D9 D(2,1,10,9) 170.5426 calculate D2E/DX2 analytically ! ! D10 D(2,1,10,11) -4.9933 calculate D2E/DX2 analytically ! ! D11 D(6,1,10,9) -5.9603 calculate D2E/DX2 analytically ! ! D12 D(6,1,10,11) 178.5039 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,4) 0.9678 calculate D2E/DX2 analytically ! ! D14 D(1,2,3,41) 179.208 calculate D2E/DX2 analytically ! ! D15 D(42,2,3,4) -177.0665 calculate D2E/DX2 analytically ! ! D16 D(42,2,3,41) 1.1737 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,5) -2.7809 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,40) 176.8172 calculate D2E/DX2 analytically ! ! D19 D(41,3,4,5) 178.9756 calculate D2E/DX2 analytically ! ! D20 D(41,3,4,40) -1.4264 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) 0.337 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,39) 178.7592 calculate D2E/DX2 analytically ! ! D23 D(40,4,5,6) -179.2628 calculate D2E/DX2 analytically ! ! D24 D(40,4,5,39) -0.8406 calculate D2E/DX2 analytically ! ! D25 D(4,5,6,1) 3.7527 calculate D2E/DX2 analytically ! ! D26 D(4,5,6,7) 178.8668 calculate D2E/DX2 analytically ! ! D27 D(39,5,6,1) -174.6638 calculate D2E/DX2 analytically ! ! D28 D(39,5,6,7) 0.4503 calculate D2E/DX2 analytically ! ! D29 D(1,6,7,8) 14.4845 calculate D2E/DX2 analytically ! ! D30 D(1,6,7,16) -171.5941 calculate D2E/DX2 analytically ! ! D31 D(5,6,7,8) -160.5242 calculate D2E/DX2 analytically ! ! D32 D(5,6,7,16) 13.3972 calculate D2E/DX2 analytically ! ! D33 D(6,7,8,9) -15.1234 calculate D2E/DX2 analytically ! ! D34 D(6,7,8,13) 162.0631 calculate D2E/DX2 analytically ! ! D35 D(16,7,8,9) 170.5308 calculate D2E/DX2 analytically ! ! D36 D(16,7,8,13) -12.2827 calculate D2E/DX2 analytically ! ! D37 D(6,7,16,15) -151.0862 calculate D2E/DX2 analytically ! ! D38 D(6,7,16,17) 28.9138 calculate D2E/DX2 analytically ! ! D39 D(8,7,16,15) 22.7822 calculate D2E/DX2 analytically ! ! D40 D(8,7,16,17) -157.2178 calculate D2E/DX2 analytically ! ! D41 D(7,8,9,10) 5.3584 calculate D2E/DX2 analytically ! ! D42 D(7,8,9,12) -175.035 calculate D2E/DX2 analytically ! ! D43 D(13,8,9,10) -171.857 calculate D2E/DX2 analytically ! ! D44 D(13,8,9,12) 7.7496 calculate D2E/DX2 analytically ! ! D45 D(7,8,13,14) -4.3625 calculate D2E/DX2 analytically ! ! D46 D(7,8,13,38) -179.0748 calculate D2E/DX2 analytically ! ! D47 D(9,8,13,14) 172.8537 calculate D2E/DX2 analytically ! ! D48 D(9,8,13,38) -1.8585 calculate D2E/DX2 analytically ! ! D49 D(8,9,10,1) 5.5451 calculate D2E/DX2 analytically ! ! D50 D(8,9,10,11) -179.0139 calculate D2E/DX2 analytically ! ! D51 D(12,9,10,1) -174.0511 calculate D2E/DX2 analytically ! ! D52 D(12,9,10,11) 1.3899 calculate D2E/DX2 analytically ! ! D53 D(8,13,14,15) 10.0318 calculate D2E/DX2 analytically ! ! D54 D(8,13,14,37) -172.3683 calculate D2E/DX2 analytically ! ! D55 D(38,13,14,15) -175.378 calculate D2E/DX2 analytically ! ! D56 D(38,13,14,37) 2.2219 calculate D2E/DX2 analytically ! ! D57 D(13,14,15,16) 1.3297 calculate D2E/DX2 analytically ! ! D58 D(13,14,15,20) -178.6703 calculate D2E/DX2 analytically ! ! D59 D(37,14,15,16) -176.329 calculate D2E/DX2 analytically ! ! D60 D(37,14,15,20) 3.671 calculate D2E/DX2 analytically ! ! D61 D(14,15,16,7) -17.6772 calculate D2E/DX2 analytically ! ! D62 D(14,15,16,17) 162.3228 calculate D2E/DX2 analytically ! ! D63 D(20,15,16,7) 162.3228 calculate D2E/DX2 analytically ! ! D64 D(20,15,16,17) -17.6772 calculate D2E/DX2 analytically ! ! D65 D(14,15,20,19) -178.6703 calculate D2E/DX2 analytically ! ! D66 D(14,15,20,21) 3.671 calculate D2E/DX2 analytically ! ! D67 D(16,15,20,19) 1.3297 calculate D2E/DX2 analytically ! ! D68 D(16,15,20,21) -176.329 calculate D2E/DX2 analytically ! ! D69 D(7,16,17,18) -157.2178 calculate D2E/DX2 analytically ! ! D70 D(7,16,17,26) 28.9138 calculate D2E/DX2 analytically ! ! D71 D(15,16,17,18) 22.7822 calculate D2E/DX2 analytically ! ! D72 D(15,16,17,26) -151.0862 calculate D2E/DX2 analytically ! ! D73 D(16,17,18,19) -12.2827 calculate D2E/DX2 analytically ! ! D74 D(16,17,18,23) 170.5308 calculate D2E/DX2 analytically ! ! D75 D(26,17,18,19) 162.0631 calculate D2E/DX2 analytically ! ! D76 D(26,17,18,23) -15.1234 calculate D2E/DX2 analytically ! ! D77 D(16,17,26,25) -171.5941 calculate D2E/DX2 analytically ! ! D78 D(16,17,26,27) 13.3972 calculate D2E/DX2 analytically ! ! D79 D(18,17,26,25) 14.4845 calculate D2E/DX2 analytically ! ! D80 D(18,17,26,27) -160.5242 calculate D2E/DX2 analytically ! ! D81 D(17,18,19,20) -4.3625 calculate D2E/DX2 analytically ! ! D82 D(17,18,19,22) -179.0748 calculate D2E/DX2 analytically ! ! D83 D(23,18,19,20) 172.8537 calculate D2E/DX2 analytically ! ! D84 D(23,18,19,22) -1.8585 calculate D2E/DX2 analytically ! ! D85 D(17,18,23,24) 5.3584 calculate D2E/DX2 analytically ! ! D86 D(17,18,23,36) -175.035 calculate D2E/DX2 analytically ! ! D87 D(19,18,23,24) -171.857 calculate D2E/DX2 analytically ! ! D88 D(19,18,23,36) 7.7496 calculate D2E/DX2 analytically ! ! D89 D(18,19,20,15) 10.0318 calculate D2E/DX2 analytically ! ! D90 D(18,19,20,21) -172.3683 calculate D2E/DX2 analytically ! ! D91 D(22,19,20,15) -175.378 calculate D2E/DX2 analytically ! ! D92 D(22,19,20,21) 2.2219 calculate D2E/DX2 analytically ! ! D93 D(18,23,24,25) 5.5451 calculate D2E/DX2 analytically ! ! D94 D(18,23,24,35) -179.0139 calculate D2E/DX2 analytically ! ! D95 D(36,23,24,25) -174.0511 calculate D2E/DX2 analytically ! ! D96 D(36,23,24,35) 1.3899 calculate D2E/DX2 analytically ! ! D97 D(23,24,25,26) -5.9603 calculate D2E/DX2 analytically ! ! D98 D(23,24,25,30) 170.5426 calculate D2E/DX2 analytically ! ! D99 D(35,24,25,26) 178.5039 calculate D2E/DX2 analytically ! ! D100 D(35,24,25,30) -4.9933 calculate D2E/DX2 analytically ! ! D101 D(24,25,26,17) -4.2645 calculate D2E/DX2 analytically ! ! D102 D(24,25,26,27) 171.0467 calculate D2E/DX2 analytically ! ! D103 D(30,25,26,17) 179.2205 calculate D2E/DX2 analytically ! ! D104 D(30,25,26,27) -5.4682 calculate D2E/DX2 analytically ! ! D105 D(24,25,30,29) -173.268 calculate D2E/DX2 analytically ! ! D106 D(24,25,30,31) 4.8067 calculate D2E/DX2 analytically ! ! D107 D(26,25,30,29) 3.2308 calculate D2E/DX2 analytically ! ! D108 D(26,25,30,31) -178.6946 calculate D2E/DX2 analytically ! ! D109 D(17,26,27,28) 178.8668 calculate D2E/DX2 analytically ! ! D110 D(17,26,27,34) 0.4503 calculate D2E/DX2 analytically ! ! D111 D(25,26,27,28) 3.7527 calculate D2E/DX2 analytically ! ! D112 D(25,26,27,34) -174.6638 calculate D2E/DX2 analytically ! ! D113 D(26,27,28,29) 0.337 calculate D2E/DX2 analytically ! ! D114 D(26,27,28,33) -179.2628 calculate D2E/DX2 analytically ! ! D115 D(34,27,28,29) 178.7592 calculate D2E/DX2 analytically ! ! D116 D(34,27,28,33) -0.8406 calculate D2E/DX2 analytically ! ! D117 D(27,28,29,30) -2.7809 calculate D2E/DX2 analytically ! ! D118 D(27,28,29,32) 178.9756 calculate D2E/DX2 analytically ! ! D119 D(33,28,29,30) 176.8172 calculate D2E/DX2 analytically ! ! D120 D(33,28,29,32) -1.4264 calculate D2E/DX2 analytically ! ! D121 D(28,29,30,25) 0.9678 calculate D2E/DX2 analytically ! ! D122 D(28,29,30,31) -177.0665 calculate D2E/DX2 analytically ! ! D123 D(32,29,30,25) 179.208 calculate D2E/DX2 analytically ! ! D124 D(32,29,30,31) 1.1737 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.141190 0.123129 0.119526 2 6 0 -0.118608 0.246993 1.530107 3 6 0 1.072563 0.333989 2.219062 4 6 0 2.285209 0.319424 1.502921 5 6 0 2.289381 0.161850 0.130658 6 6 0 1.087234 0.016979 -0.606908 7 6 0 1.051076 -0.127421 -2.058561 8 6 0 -0.182163 0.159855 -2.705868 9 6 0 -1.392752 0.253253 -1.947115 10 6 0 -1.382229 0.178755 -0.588368 11 1 0 -2.307114 0.234509 -0.019481 12 1 0 -2.325572 0.392610 -2.488130 13 6 0 -0.216268 0.416622 -4.106973 14 6 0 0.944456 0.476373 -4.821465 15 6 0 2.178756 0.077138 -4.232574 16 6 0 2.208068 -0.418130 -2.892204 17 6 0 3.392023 -1.164405 -2.492920 18 6 0 4.595241 -0.944443 -3.218381 19 6 0 4.571772 -0.228410 -4.450020 20 6 0 3.383690 0.174076 -4.986506 21 1 0 3.338766 0.610812 -5.981054 22 1 0 5.504843 -0.088848 -4.990046 23 6 0 5.832671 -1.491356 -2.749758 24 6 0 5.875483 -2.318019 -1.669643 25 6 0 4.663509 -2.753489 -1.048457 26 6 0 3.409684 -2.218144 -1.483576 27 6 0 2.234860 -2.824693 -0.971678 28 6 0 2.289575 -3.836270 -0.032704 29 6 0 3.528543 -4.295557 0.454734 30 6 0 4.693445 -3.764736 -0.057461 31 1 0 5.660788 -4.138554 0.270334 32 1 0 3.564568 -5.080175 1.205597 33 1 0 1.366507 -4.283611 0.325840 34 1 0 1.269585 -2.506396 -1.342810 35 1 0 6.820680 -2.716987 -1.309672 36 1 0 6.741915 -1.232354 -3.286848 37 1 0 0.944878 0.791568 -5.861913 38 1 0 -1.171312 0.648305 -4.571669 39 1 0 3.235044 0.174933 -0.395040 40 1 0 3.227652 0.439417 2.030299 41 1 0 1.076604 0.441638 3.300317 42 1 0 -1.067214 0.304236 2.059078 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.416189 0.000000 3 C 2.434277 1.378808 0.000000 4 C 2.799951 2.405061 1.408397 0.000000 5 C 2.430905 2.786416 2.423161 1.381287 0.000000 6 C 1.431083 2.464507 2.843733 2.444995 1.417797 7 C 2.495663 3.793005 4.302489 3.795644 2.531750 8 C 2.825930 4.237348 5.085232 4.881321 3.762235 9 C 2.419576 3.703317 4.841624 5.043266 4.228900 10 C 1.429821 2.467657 3.732527 4.224143 3.741391 11 H 2.173236 2.681593 4.055019 4.838838 4.599520 12 H 3.412333 4.586734 5.805894 6.098619 5.311223 13 C 4.237342 5.640477 6.456518 6.143106 4.929574 14 C 5.071174 6.444004 7.043131 6.466847 5.141135 15 C 4.932042 6.206064 6.550820 5.741598 4.365456 16 C 3.857783 5.041095 5.289621 4.457248 3.079072 17 C 4.578888 5.522800 5.461488 4.403809 3.139735 18 C 5.891953 6.796177 6.603744 5.405951 4.213898 19 C 6.573914 7.614959 7.552312 6.400469 5.132663 20 C 6.204752 7.398490 7.568824 6.583347 5.232880 21 H 7.040242 8.276674 8.512004 7.563384 6.217379 22 H 7.617765 8.616750 8.473201 7.258881 6.051748 23 C 6.821024 7.533713 7.118967 5.826551 4.856418 24 C 6.735034 7.262700 6.724821 5.469126 4.717093 25 C 5.720511 6.206490 5.753615 4.648509 3.940304 26 C 4.545349 5.254334 5.068041 4.077114 3.086293 27 C 3.940304 4.607927 4.637782 4.001456 3.183953 28 C 4.648509 4.991469 4.893120 4.430345 4.001456 29 C 5.753615 5.923925 5.529682 4.893120 4.637782 30 C 6.206490 6.462987 5.923925 4.991469 4.607927 31 H 7.200530 7.363523 6.697238 5.726026 5.466203 32 H 6.479704 6.484582 6.045690 5.557052 5.500947 33 H 4.662089 4.917539 4.999292 4.839160 4.544438 34 H 3.323119 4.214485 4.559993 4.137021 3.214130 35 H 7.653529 8.062458 7.402788 6.140111 5.558320 36 H 7.798580 8.512243 8.056676 6.723996 5.783443 37 H 6.115879 7.487959 8.094927 7.500680 6.173746 38 H 4.831591 6.204910 7.158756 6.996882 5.858747 39 H 3.415613 3.867604 3.396343 2.127280 1.082038 40 H 3.885896 3.388904 2.165908 1.086611 2.136828 41 H 3.420804 2.144775 1.086608 2.169400 3.405268 42 H 2.156892 1.087631 2.145955 3.398276 3.873733 6 7 8 9 10 6 C 0.000000 7 C 1.459265 0.000000 8 C 2.457115 1.422115 0.000000 9 C 2.828835 2.475808 1.431767 0.000000 10 C 2.474826 2.859403 2.433993 1.360829 0.000000 11 H 3.451664 3.945412 3.426027 2.133584 1.087268 12 H 3.915014 3.443358 2.166977 1.087323 2.131836 13 C 3.756233 2.469440 1.424847 2.464912 3.714381 14 C 4.241924 2.830119 2.417686 3.711363 4.839541 15 C 3.786885 2.457609 2.812759 4.243820 5.096193 16 C 2.582279 1.455371 2.466169 3.782837 4.307455 17 C 3.203867 2.596929 3.817566 5.020132 5.312710 18 C 4.477749 3.817566 4.930084 6.237519 6.626363 19 C 5.193432 4.257297 5.078653 6.486300 7.108325 20 C 4.947653 3.755643 4.232827 5.662029 6.485186 21 H 5.856917 4.600486 4.829819 6.227983 7.180218 22 H 6.224016 5.332086 6.133625 7.546740 8.177906 23 C 5.420891 5.020132 6.237519 7.476272 7.714640 24 C 5.432214 5.312710 6.626363 7.714640 7.750963 25 C 4.545349 4.578888 5.891953 6.821024 6.735034 26 C 3.340374 3.203867 4.477749 5.420891 5.432214 27 C 3.086293 3.139735 4.213898 4.856418 4.717093 28 C 4.077114 4.403809 5.405951 5.826551 5.469126 29 C 5.068041 5.461488 6.603744 7.118967 6.724821 30 C 5.254334 5.522800 6.796177 7.533713 7.262700 31 H 6.241427 6.539296 7.840546 8.599853 8.305457 32 H 5.950070 6.442215 7.536276 7.934738 7.439453 33 H 4.409431 4.801956 5.597679 5.776068 5.320154 34 H 2.634811 2.493907 3.327821 3.881867 3.848551 35 H 6.390685 6.368282 7.698402 8.757233 8.728879 36 H 6.381092 5.925809 7.086511 8.377035 8.676102 37 H 5.313693 3.914244 3.410265 4.591290 5.796658 38 H 4.606401 3.443322 2.167537 2.663341 4.016423 39 H 2.164007 2.761962 4.125221 4.881758 4.621320 40 H 3.422675 4.666644 5.842625 6.099395 5.308142 41 H 3.930249 5.389068 6.143138 5.802478 4.608344 42 H 3.439715 4.650637 4.848595 4.019721 2.669073 11 12 13 14 15 11 H 0.000000 12 H 2.473775 0.000000 13 C 4.594822 2.659021 0.000000 14 C 5.804331 4.018029 1.364313 0.000000 15 C 6.156131 4.840618 2.422224 1.424667 0.000000 16 C 5.391228 4.623253 2.837232 2.473641 1.429245 17 C 6.368282 5.925809 4.257297 3.755643 2.457609 18 C 7.698402 7.086511 5.078653 4.232827 2.812759 19 C 8.195306 7.197780 4.843458 3.713773 2.422224 20 C 7.553823 6.235810 3.713773 2.463430 1.424667 21 H 8.219362 6.658293 4.023452 2.663727 2.165090 22 H 9.264866 8.234488 5.810890 4.598372 3.415285 23 C 8.757233 8.377035 6.486300 5.662029 4.243820 24 C 8.728879 8.676102 7.108325 6.485186 5.096193 25 C 7.653529 7.798580 6.573914 6.204752 4.932042 26 C 6.390685 6.381092 5.193432 4.947653 3.786885 27 C 5.558320 5.783443 5.132663 5.232880 4.365456 28 C 6.140111 6.723996 6.400469 6.583347 5.741598 29 C 7.402788 8.056676 7.552312 7.568824 6.550820 30 C 8.062458 8.512243 7.614959 7.398490 6.206064 31 H 9.093686 9.587623 8.628455 8.334732 7.083275 32 H 8.013946 8.848092 8.528358 8.606142 7.621814 33 H 5.833364 6.589151 6.651857 7.023554 6.360425 34 H 4.696439 4.758272 4.288636 4.593872 3.981454 35 H 9.679491 9.732024 8.195306 7.553823 6.156131 36 H 9.732024 9.246501 7.197780 6.235810 4.840618 37 H 6.709678 4.715658 2.137442 1.087144 2.165090 38 H 4.709957 2.395587 1.087073 2.137389 3.415285 39 H 5.555187 5.945491 5.074290 4.993085 3.981454 40 H 5.905694 7.159378 7.037558 7.222259 6.360425 41 H 4.744840 6.714411 7.519314 8.122931 7.621814 42 H 2.421285 4.718938 6.225506 7.170657 7.083275 16 17 18 19 20 16 C 0.000000 17 C 1.455371 0.000000 18 C 2.466169 1.422115 0.000000 19 C 2.837232 2.469440 1.424847 0.000000 20 C 2.473641 2.830119 2.417686 1.364313 0.000000 21 H 3.446476 3.914244 3.410265 2.137442 1.087144 22 H 3.921491 3.443322 2.167537 1.087073 2.137389 23 C 3.782837 2.475808 1.431767 2.464912 3.711363 24 C 4.307455 2.859403 2.433993 3.714381 4.839541 25 C 3.857783 2.495663 2.825930 4.237342 5.071174 26 C 2.582279 1.459265 2.457115 3.756233 4.241924 27 C 3.079072 2.531750 3.762235 4.929574 5.141135 28 C 4.457248 3.795644 4.881321 6.143106 6.466847 29 C 5.289621 4.302489 5.085232 6.456518 7.043131 30 C 5.041095 3.793005 4.237348 5.640477 6.444004 31 H 5.980341 4.650637 4.848595 6.225506 7.170657 32 H 6.353481 5.389068 6.143138 7.519314 8.122931 33 H 5.099605 4.666644 5.842625 7.037558 7.222259 34 H 2.764458 2.761962 4.125221 5.074290 4.993085 35 H 5.391228 3.945412 3.426027 4.594822 5.804331 36 H 4.623253 3.443358 2.166977 2.659021 4.018029 37 H 3.446476 4.600486 4.829819 4.023452 2.663727 38 H 3.921491 5.332086 6.133625 5.810890 4.598372 39 H 2.764458 2.493907 3.327821 4.288636 4.593872 40 H 5.099605 4.801956 5.597679 6.651857 7.023554 41 H 6.353481 6.442215 7.536276 8.528358 8.606142 42 H 5.980341 6.539296 7.840546 8.628455 8.334732 21 22 23 24 25 21 H 0.000000 22 H 2.482642 0.000000 23 C 4.591290 2.663341 0.000000 24 C 5.796658 4.016423 1.360829 0.000000 25 C 6.115879 4.831591 2.419576 1.429821 0.000000 26 C 5.313693 4.606401 2.828835 2.474826 1.431083 27 C 6.173746 5.858747 4.228900 3.741391 2.430905 28 C 7.500680 6.996882 5.043266 4.224143 2.799951 29 C 8.094927 7.158756 4.841624 3.732527 2.434277 30 C 7.487959 6.204910 3.703317 2.467657 1.416189 31 H 8.187070 6.640484 4.019721 2.669073 2.156892 32 H 9.169856 8.189261 5.802478 4.608344 3.420804 33 H 8.223265 7.936026 6.099395 5.308142 3.885896 34 H 5.959179 6.089687 4.881758 4.621320 3.415613 35 H 6.709678 4.709957 2.133584 1.087268 2.173236 36 H 4.715658 2.395587 1.087323 2.131836 3.412333 37 H 2.403658 4.725312 6.227983 7.180218 7.040242 38 H 4.725312 6.729746 7.546740 8.177906 7.617765 39 H 5.603954 5.131827 3.881867 3.848551 3.323119 40 H 8.013957 7.399318 5.776068 5.320154 4.662089 41 H 9.554572 9.413864 7.934738 7.439453 6.479704 42 H 9.173351 9.645548 8.599853 8.305457 7.200530 26 27 28 29 30 26 C 0.000000 27 C 1.417797 0.000000 28 C 2.444995 1.381287 0.000000 29 C 2.843733 2.423161 1.408397 0.000000 30 C 2.464507 2.786416 2.405061 1.378808 0.000000 31 H 3.439715 3.873733 3.398276 2.145955 1.087631 32 H 3.930249 3.405268 2.169400 1.086608 2.144775 33 H 3.422675 2.136828 1.086611 2.165908 3.388904 34 H 2.164007 1.082038 2.127280 3.396343 3.867604 35 H 3.451664 4.599520 4.838838 4.055019 2.681593 36 H 3.915014 5.311223 6.098619 5.805894 4.586734 37 H 5.856917 6.217379 7.563384 8.512004 8.276674 38 H 6.224016 6.051748 7.258881 8.473201 8.616750 39 H 2.634811 3.214130 4.137021 4.559993 4.214485 40 H 4.409431 4.544438 4.839160 4.999292 4.917539 41 H 5.950070 5.500947 5.557052 6.045690 6.484582 42 H 6.241427 5.466203 5.726026 6.697238 7.363523 31 32 33 34 35 31 H 0.000000 32 H 2.481029 0.000000 33 H 4.297089 2.497991 0.000000 34 H 4.954678 4.287850 2.439729 0.000000 35 H 2.421285 4.744840 5.905694 5.555187 0.000000 36 H 4.718938 6.714411 7.159378 5.945491 2.473775 37 H 9.173351 9.554572 8.013957 5.603954 8.219362 38 H 9.645548 9.413864 7.399318 5.131827 9.264866 39 H 4.993308 5.503342 4.887710 3.456996 4.696439 40 H 5.474984 5.591023 5.355001 4.887710 5.833364 41 H 7.153580 6.408451 5.591023 5.503342 8.013946 42 H 8.258571 7.153580 5.474984 4.993308 9.093686 36 37 38 39 40 36 H 0.000000 37 H 6.658293 0.000000 38 H 8.234488 2.482642 0.000000 39 H 4.758272 5.959179 6.089687 0.000000 40 H 6.589151 8.223265 7.936026 2.439729 0.000000 41 H 8.848092 9.169856 8.189261 4.287850 2.497991 42 H 9.587623 8.187070 6.640484 4.954678 4.297089 41 42 41 H 0.000000 42 H 2.481029 0.000000 Stoichiometry C26H16 Framework group C2[C2(CC),X(C24H16)] Deg. of freedom 60 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 2.860255 -1.166439 2 6 0 -0.506330 3.191579 -2.446848 3 6 0 -1.414655 2.375521 -3.087244 4 6 0 -1.859745 1.203468 -2.445552 5 6 0 -1.351988 0.840545 -1.213309 6 6 0 -0.378234 1.626795 -0.547154 7 6 0 0.163251 1.288161 0.764934 8 6 0 0.786326 2.336263 1.496830 9 6 0 1.155913 3.554930 0.842451 10 6 0 0.827751 3.786051 -0.457836 11 1 0 1.125498 4.707057 -0.953060 12 1 0 1.703350 4.298028 1.417245 13 6 0 0.994836 2.207957 2.900486 14 6 0 0.518594 1.117220 3.567448 15 6 0 0.000000 0.000000 2.851518 16 6 0 0.000000 0.000000 1.422273 17 6 0 -0.163251 -1.288161 0.764934 18 6 0 -0.786326 -2.336263 1.496830 19 6 0 -0.994836 -2.207957 2.900486 20 6 0 -0.518594 -1.117220 3.567448 21 1 0 -0.560863 -1.062933 4.652413 22 1 0 -1.459791 -3.031729 3.436156 23 6 0 -1.155913 -3.554930 0.842451 24 6 0 -0.827751 -3.786051 -0.457836 25 6 0 0.000000 -2.860255 -1.166439 26 6 0 0.378234 -1.626795 -0.547154 27 6 0 1.351988 -0.840545 -1.213309 28 6 0 1.859745 -1.203468 -2.445552 29 6 0 1.414655 -2.375521 -3.087244 30 6 0 0.506330 -3.191579 -2.446848 31 1 0 0.185690 -4.125108 -2.903635 32 1 0 1.805636 -2.647024 -4.064043 33 1 0 2.613943 -0.579921 -2.917884 34 1 0 1.727639 0.054479 -0.735162 35 1 0 -1.125498 -4.707057 -0.953060 36 1 0 -1.703350 -4.298028 1.417245 37 1 0 0.560863 1.062933 4.652413 38 1 0 1.459791 3.031729 3.436156 39 1 0 -1.727639 -0.054479 -0.735162 40 1 0 -2.613943 0.579921 -2.917884 41 1 0 -1.805636 2.647024 -4.064043 42 1 0 -0.185690 4.125108 -2.903635 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2864453 0.2376203 0.1547137 Standard basis: 6-31G(d) (6D, 7F) There are 214 symmetry adapted cartesian basis functions of A symmetry. There are 208 symmetry adapted cartesian basis functions of B symmetry. There are 214 symmetry adapted basis functions of A symmetry. There are 208 symmetry adapted basis functions of B symmetry. 422 basis functions, 792 primitive gaussians, 422 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2119.2290400804 Hartrees. NAtoms= 42 NActive= 42 NUniq= 22 SFac= 3.64D+00 NAtFMM= 60 NAOKFM=F Big=F 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= 422 RedAO= T EigKep= 1.38D-04 NBF= 214 208 NBsUse= 422 1.00D-06 EigRej= -1.00D+00 NBFU= 214 208 Initial guess from the checkpoint file: "/scratch/webmo-13362/385220/Gau-12935.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) Virtual (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) 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) = -1000.44296157 A.U. after 1 cycles NFock= 1 Conv=0.30D-08 -V/T= 2.0098 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 422 NBasis= 422 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 422 NOA= 86 NOB= 86 NVA= 336 NVB= 336 **** Warning!!: The largest alpha MO coefficient is 0.11058598D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 43 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F 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=111111111111111111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 69. 69 vectors produced by pass 0 Test12= 4.19D-14 1.45D-09 XBig12= 7.18D+02 1.22D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 4.19D-14 1.45D-09 XBig12= 1.28D+02 1.65D+00. 69 vectors produced by pass 2 Test12= 4.19D-14 1.45D-09 XBig12= 3.41D+00 2.03D-01. 69 vectors produced by pass 3 Test12= 4.19D-14 1.45D-09 XBig12= 4.02D-02 1.71D-02. 69 vectors produced by pass 4 Test12= 4.19D-14 1.45D-09 XBig12= 4.88D-04 2.00D-03. 69 vectors produced by pass 5 Test12= 4.19D-14 1.45D-09 XBig12= 1.86D-06 1.23D-04. 57 vectors produced by pass 6 Test12= 4.19D-14 1.45D-09 XBig12= 4.55D-09 4.70D-06. 3 vectors produced by pass 7 Test12= 4.19D-14 1.45D-09 XBig12= 7.87D-12 1.93D-07. 3 vectors produced by pass 8 Test12= 4.19D-14 1.45D-09 XBig12= 1.40D-14 6.73D-09. 3 vectors produced by pass 9 Test12= 4.19D-14 1.45D-09 XBig12= 2.28D-15 3.92D-09. 3 vectors produced by pass 10 Test12= 4.19D-14 1.45D-09 XBig12= 3.06D-15 3.85D-09. 1 vectors produced by pass 11 Test12= 4.19D-14 1.45D-09 XBig12= 1.36D-15 1.93D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 484 with 69 vectors. Isotropic polarizability for W= 0.000000 282.62 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) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) Virtual (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.20659 -10.20437 -10.20434 -10.19941 -10.19867 Alpha occ. eigenvalues -- -10.19867 -10.19774 -10.19774 -10.19474 -10.19474 Alpha occ. eigenvalues -- -10.19069 -10.19068 -10.18992 -10.18992 -10.18947 Alpha occ. eigenvalues -- -10.18947 -10.18871 -10.18871 -10.18646 -10.18646 Alpha occ. eigenvalues -- -10.18584 -10.18584 -10.18436 -10.18436 -10.18206 Alpha occ. eigenvalues -- -10.18205 -0.88821 -0.86935 -0.85234 -0.83117 Alpha occ. eigenvalues -- -0.80902 -0.78649 -0.78552 -0.75639 -0.75138 Alpha occ. eigenvalues -- -0.72960 -0.72904 -0.70766 -0.70626 -0.63971 Alpha occ. eigenvalues -- -0.63443 -0.61414 -0.60844 -0.60826 -0.59401 Alpha occ. eigenvalues -- -0.57006 -0.55316 -0.53232 -0.52081 -0.50567 Alpha occ. eigenvalues -- -0.50513 -0.48840 -0.47953 -0.47307 -0.45759 Alpha occ. eigenvalues -- -0.44657 -0.44468 -0.42840 -0.42621 -0.42394 Alpha occ. eigenvalues -- -0.41853 -0.41582 -0.41231 -0.40048 -0.39750 Alpha occ. eigenvalues -- -0.39213 -0.38932 -0.38134 -0.36640 -0.36413 Alpha occ. eigenvalues -- -0.35983 -0.35130 -0.34508 -0.33895 -0.33395 Alpha occ. eigenvalues -- -0.31996 -0.31816 -0.31059 -0.29197 -0.28304 Alpha occ. eigenvalues -- -0.27194 -0.25519 -0.22586 -0.22181 -0.20192 Alpha occ. eigenvalues -- -0.19979 Alpha virt. eigenvalues -- -0.05431 -0.04721 -0.02122 -0.01842 0.01720 Alpha virt. eigenvalues -- 0.02632 0.04600 0.05063 0.08737 0.09521 Alpha virt. eigenvalues -- 0.10317 0.10739 0.11456 0.11973 0.12477 Alpha virt. eigenvalues -- 0.13622 0.14585 0.14688 0.15994 0.16096 Alpha virt. eigenvalues -- 0.17276 0.17448 0.18299 0.19051 0.19863 Alpha virt. eigenvalues -- 0.19925 0.20621 0.20861 0.21927 0.22363 Alpha virt. eigenvalues -- 0.25312 0.25616 0.26947 0.27101 0.28304 Alpha virt. eigenvalues -- 0.28635 0.30238 0.30639 0.30802 0.31696 Alpha virt. eigenvalues -- 0.32000 0.32868 0.33302 0.34707 0.35992 Alpha virt. eigenvalues -- 0.37263 0.38475 0.40955 0.44771 0.44796 Alpha virt. eigenvalues -- 0.45923 0.46996 0.48019 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0.000000 0.000000 -0.000001 -0.002478 0.000001 0.000000 6 C 0.000000 0.000000 0.000011 0.000564 0.000000 0.000000 7 C 0.000000 0.000000 0.000002 0.007081 0.000000 0.000001 8 C 0.000000 0.000000 -0.000001 0.001282 0.000000 0.000000 9 C 0.000000 0.000000 -0.000001 0.000142 0.000000 0.000000 10 C 0.000000 0.000000 -0.000002 0.000164 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000001 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000001 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000023 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 -0.000038 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 -0.000041 0.000000 0.000013 16 C 0.000001 0.000000 0.000002 0.002349 0.000019 -0.000182 17 C -0.000163 0.000015 -0.000207 -0.011497 0.000882 0.004162 18 C 0.000013 -0.000001 0.000002 -0.000084 0.002670 -0.040016 19 C 0.000000 0.000000 0.000000 0.000001 -0.000200 -0.008359 20 C 0.000000 0.000000 0.000000 -0.000002 0.000003 0.000301 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000013 22 H 0.000000 0.000000 0.000000 0.000000 -0.000014 0.006845 23 C 0.000330 0.000004 0.000000 0.000012 -0.039131 0.352344 24 C -0.008937 -0.000196 0.000009 -0.000180 0.351292 -0.038722 25 C -0.042730 0.002794 0.001015 0.004919 -0.039025 0.002484 26 C 0.004495 0.001017 0.002941 -0.034788 0.004223 0.000956 27 C 0.000481 0.004256 -0.036508 0.347462 -0.000209 0.000017 28 C 0.004636 -0.040781 0.357537 -0.042195 0.000014 0.000000 29 C -0.045854 0.356373 -0.042758 0.004572 0.000184 0.000004 30 C 0.354551 -0.037868 0.004408 0.000567 -0.007944 -0.000212 31 H 0.604780 -0.005364 -0.000195 0.000018 0.006863 -0.000013 32 H -0.005364 0.596341 -0.004824 -0.000188 -0.000013 0.000000 33 H -0.000195 -0.004824 0.594090 -0.005566 0.000000 0.000000 34 H 0.000018 -0.000188 -0.005566 0.578309 0.000002 0.000000 35 H 0.006863 -0.000013 0.000000 0.000002 0.595379 -0.004761 36 H -0.000013 0.000000 0.000000 0.000000 -0.004761 0.594976 37 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 38 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 39 H 0.000000 0.000000 -0.000001 0.000247 0.000001 0.000001 40 H 0.000000 0.000000 0.000000 -0.000001 0.000000 0.000000 41 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 37 38 39 40 41 42 1 C -0.000001 -0.000002 0.004919 0.001015 0.002794 -0.042730 2 C 0.000000 0.000000 0.000567 0.004408 -0.037868 0.354551 3 C 0.000000 0.000000 0.004572 -0.042758 0.356373 -0.045854 4 C 0.000000 0.000000 -0.042195 0.357537 -0.040781 0.004636 5 C 0.000000 0.000002 0.347462 -0.036508 0.004256 0.000481 6 C 0.000018 -0.000150 -0.034788 0.002941 0.001017 0.004495 7 C 0.000792 0.004595 -0.011497 -0.000207 0.000015 -0.000163 8 C 0.002578 -0.040857 -0.000084 0.000002 -0.000001 0.000013 9 C -0.000202 -0.008294 0.000012 0.000000 0.000004 0.000330 10 C 0.000004 0.000292 -0.000180 0.000009 -0.000196 -0.008937 11 H 0.000000 -0.000014 0.000002 0.000000 -0.000013 0.006863 12 H -0.000013 0.006845 0.000000 0.000000 0.000000 -0.000013 13 C -0.039639 0.352736 0.000001 0.000000 0.000000 0.000000 14 C 0.353042 -0.039578 -0.000002 0.000000 0.000000 0.000000 15 C -0.040412 0.002860 -0.000041 0.000000 0.000000 0.000000 16 C 0.004545 0.000691 0.002349 0.000002 0.000000 0.000001 17 C -0.000167 0.000015 0.007081 0.000002 0.000000 0.000000 18 C 0.000005 -0.000001 0.001282 -0.000001 0.000000 0.000000 19 C 0.000284 0.000004 0.000023 0.000000 0.000000 0.000000 20 C -0.008748 -0.000193 -0.000038 0.000000 0.000000 0.000000 21 H 0.006765 -0.000013 0.000000 0.000000 0.000000 0.000000 22 H -0.000013 0.000000 0.000000 0.000000 0.000000 0.000000 23 C 0.000000 0.000000 0.000142 -0.000001 0.000000 0.000000 24 C 0.000000 0.000000 0.000164 -0.000002 0.000000 0.000000 25 C 0.000000 0.000000 -0.000560 0.000019 0.000000 0.000000 26 C 0.000002 0.000000 0.000564 0.000011 0.000000 0.000000 27 C 0.000000 0.000000 -0.002478 -0.000001 0.000000 0.000000 28 C 0.000000 0.000000 -0.000180 -0.000011 -0.000001 0.000000 29 C 0.000000 0.000000 0.000032 0.000003 0.000000 0.000000 30 C 0.000000 0.000000 0.000047 0.000007 0.000000 0.000000 31 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 32 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 33 H 0.000000 0.000000 -0.000001 0.000000 0.000000 0.000000 34 H 0.000000 0.000000 0.000247 -0.000001 0.000000 0.000000 35 H 0.000000 0.000000 0.000001 0.000000 0.000000 0.000000 36 H 0.000000 0.000000 0.000001 0.000000 0.000000 0.000000 37 H 0.594207 -0.004599 0.000000 0.000000 0.000000 0.000000 38 H -0.004599 0.595182 0.000000 0.000000 0.000000 0.000000 39 H 0.000000 0.000000 0.578309 -0.005566 -0.000188 0.000018 40 H 0.000000 0.000000 -0.005566 0.594090 -0.004824 -0.000195 41 H 0.000000 0.000000 -0.000188 -0.004824 0.596341 -0.005364 42 H 0.000000 0.000000 0.000018 -0.000195 -0.005364 0.604780 Mulliken charges: 1 1 C 0.134201 2 C -0.201308 3 C -0.129581 4 C -0.135883 5 C -0.178653 6 C 0.070519 7 C -0.046720 8 C 0.135985 9 C -0.198513 10 C -0.188247 11 H 0.129763 12 H 0.130175 13 C -0.193178 14 C -0.192386 15 C 0.138043 16 C -0.005563 17 C -0.046720 18 C 0.135985 19 C -0.193178 20 C -0.192386 21 H 0.131552 22 H 0.130479 23 C -0.198513 24 C -0.188247 25 C 0.134201 26 C 0.070519 27 C -0.178653 28 C -0.135883 29 C -0.129581 30 C -0.201308 31 H 0.127086 32 H 0.128436 33 H 0.130029 34 H 0.150004 35 H 0.129763 36 H 0.130175 37 H 0.131552 38 H 0.130479 39 H 0.150004 40 H 0.130029 41 H 0.128436 42 H 0.127086 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.134201 2 C -0.074222 3 C -0.001145 4 C -0.005854 5 C -0.028649 6 C 0.070519 7 C -0.046720 8 C 0.135985 9 C -0.068338 10 C -0.058484 13 C -0.062699 14 C -0.060834 15 C 0.138043 16 C -0.005563 17 C -0.046720 18 C 0.135985 19 C -0.062699 20 C -0.060834 23 C -0.068338 24 C -0.058484 25 C 0.134201 26 C 0.070519 27 C -0.028649 28 C -0.005854 29 C -0.001145 30 C -0.074222 APT charges: 1 1 C -0.013887 2 C 0.006813 3 C -0.010517 4 C -0.013694 5 C -0.064720 6 C -0.001149 7 C 0.024379 8 C -0.019689 9 C 0.000204 10 C -0.006094 11 H 0.011304 12 H 0.011011 13 C -0.015298 14 C 0.006974 15 C -0.068383 16 C 0.037261 17 C 0.024379 18 C -0.019689 19 C -0.015298 20 C 0.006974 21 H 0.013916 22 H 0.013707 23 C 0.000204 24 C -0.006094 25 C -0.013887 26 C -0.001149 27 C -0.064720 28 C -0.013694 29 C -0.010517 30 C 0.006813 31 H 0.008856 32 H 0.008541 33 H 0.014689 34 H 0.040216 35 H 0.011304 36 H 0.011011 37 H 0.013916 38 H 0.013707 39 H 0.040216 40 H 0.014689 41 H 0.008541 42 H 0.008856 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.013887 2 C 0.015669 3 C -0.001976 4 C 0.000995 5 C -0.024504 6 C -0.001149 7 C 0.024379 8 C -0.019689 9 C 0.011215 10 C 0.005210 13 C -0.001591 14 C 0.020889 15 C -0.068383 16 C 0.037261 17 C 0.024379 18 C -0.019689 19 C -0.001591 20 C 0.020889 23 C 0.011215 24 C 0.005210 25 C -0.013887 26 C -0.001149 27 C -0.024504 28 C 0.000995 29 C -0.001976 30 C 0.015669 Electronic spatial extent (au): = 7283.5901 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0115 Tot= 0.0115 Quadrupole moment (field-independent basis, Debye-Ang): XX= -147.3709 YY= -134.3866 ZZ= -131.5542 XY= 8.7292 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.6004 YY= 3.3840 ZZ= 6.2164 XY= 8.7292 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 14.9049 XYY= 0.0000 XXY= 0.0000 XXZ= -12.4410 XZZ= 0.0000 YZZ= 0.0000 YYZ= -12.9676 XYZ= 17.3023 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1058.1200 YYYY= -4721.1310 ZZZZ= -3768.9980 XXXY= -129.0107 XXXZ= 0.0000 YYYX= 42.5478 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -1019.0685 XXZZ= -821.7285 YYZZ= -1380.5238 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -33.5332 N-N= 2.119229040080D+03 E-N=-6.555068016870D+03 KE= 9.907276006389D+02 Symmetry A KE= 5.273399046145D+02 Symmetry B KE= 4.633876960244D+02 Exact polarizability: 160.247 63.547 329.865 0.000 0.000 357.742 Approx polarizability: 295.498 160.623 569.457 0.000 0.000 667.631 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -8.5920 -2.5175 0.0006 0.0008 0.0009 5.8637 Low frequencies --- 48.2817 67.8393 68.8665 Diagonal vibrational polarizability: 10.1920648 6.3017809 4.3540496 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 B Frequencies -- 48.2768 67.8372 68.8629 Red. masses -- 5.3305 5.1676 4.7041 Frc consts -- 0.0073 0.0140 0.0131 IR Inten -- 0.0556 0.0498 0.0341 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.05 -0.01 -0.02 0.12 0.05 0.08 -0.04 -0.03 2 6 0.16 -0.11 -0.07 0.00 0.17 0.05 0.07 -0.01 -0.02 3 6 0.20 -0.13 -0.10 0.07 0.15 -0.02 -0.04 0.06 0.03 4 6 0.14 -0.09 -0.07 0.12 0.09 -0.11 -0.11 0.10 0.06 5 6 0.04 -0.04 -0.01 0.10 0.05 -0.11 -0.09 0.07 0.05 6 6 0.02 -0.02 0.01 0.03 0.06 -0.02 -0.02 0.01 0.00 7 6 -0.03 0.00 0.04 0.00 0.02 -0.02 -0.02 -0.01 0.00 8 6 -0.08 0.03 0.04 -0.03 0.02 0.02 0.03 -0.03 -0.02 9 6 -0.08 0.03 0.04 -0.07 0.07 0.08 0.15 -0.09 -0.05 10 6 0.00 -0.02 0.01 -0.07 0.12 0.10 0.18 -0.10 -0.06 11 1 0.02 -0.03 0.00 -0.12 0.16 0.15 0.27 -0.14 -0.09 12 1 -0.12 0.05 0.05 -0.11 0.06 0.13 0.22 -0.12 -0.07 13 6 -0.11 0.05 0.05 -0.03 0.00 0.02 -0.03 -0.01 0.00 14 6 -0.07 0.03 0.04 -0.01 -0.01 -0.01 -0.12 0.03 0.00 15 6 0.00 0.00 0.04 0.00 0.00 -0.03 -0.11 0.02 0.00 16 6 0.00 0.00 0.04 0.00 0.00 -0.04 -0.07 0.00 0.00 17 6 0.03 0.00 0.04 0.00 -0.02 -0.02 -0.02 -0.01 0.00 18 6 0.08 -0.03 0.04 0.03 -0.02 0.02 0.03 -0.03 0.02 19 6 0.11 -0.05 0.05 0.03 0.00 0.02 -0.03 -0.01 0.00 20 6 0.07 -0.03 0.04 0.01 0.01 -0.01 -0.12 0.03 0.00 21 1 0.08 -0.03 0.04 0.02 0.03 -0.01 -0.16 0.05 0.00 22 1 0.16 -0.07 0.05 0.04 -0.01 0.03 -0.01 -0.02 0.00 23 6 0.08 -0.03 0.04 0.07 -0.07 0.08 0.15 -0.09 0.05 24 6 0.00 0.02 0.01 0.07 -0.12 0.10 0.18 -0.10 0.06 25 6 -0.06 0.05 -0.01 0.02 -0.12 0.05 0.08 -0.04 0.03 26 6 -0.02 0.02 0.01 -0.03 -0.06 -0.02 -0.02 0.01 0.00 27 6 -0.04 0.04 -0.01 -0.10 -0.05 -0.11 -0.09 0.07 -0.05 28 6 -0.14 0.09 -0.07 -0.12 -0.09 -0.11 -0.11 0.10 -0.06 29 6 -0.20 0.13 -0.10 -0.07 -0.15 -0.02 -0.04 0.06 -0.03 30 6 -0.16 0.11 -0.07 0.00 -0.17 0.05 0.07 -0.01 0.02 31 1 -0.20 0.13 -0.09 0.04 -0.21 0.12 0.13 -0.05 0.05 32 1 -0.28 0.18 -0.14 -0.08 -0.19 -0.02 -0.05 0.08 -0.05 33 1 -0.16 0.10 -0.09 -0.18 -0.07 -0.17 -0.18 0.16 -0.09 34 1 0.00 0.01 0.01 -0.13 0.00 -0.17 -0.13 0.10 -0.07 35 1 -0.02 0.03 0.00 0.12 -0.16 0.15 0.27 -0.14 0.09 36 1 0.12 -0.05 0.05 0.11 -0.06 0.13 0.22 -0.12 0.07 37 1 -0.08 0.03 0.04 -0.02 -0.03 -0.01 -0.16 0.05 0.00 38 1 -0.16 0.07 0.05 -0.04 0.01 0.03 -0.01 -0.02 0.00 39 1 0.00 -0.01 0.01 0.13 0.00 -0.17 -0.13 0.10 0.07 40 1 0.16 -0.10 -0.09 0.18 0.07 -0.17 -0.18 0.16 0.09 41 1 0.28 -0.18 -0.14 0.08 0.19 -0.02 -0.05 0.08 0.05 42 1 0.20 -0.13 -0.09 -0.04 0.21 0.12 0.13 -0.05 -0.05 4 5 6 B A B Frequencies -- 106.1636 115.5184 131.9939 Red. masses -- 4.3953 4.5950 4.9300 Frc consts -- 0.0292 0.0361 0.0506 IR Inten -- 0.5754 0.0450 0.6615 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 -0.07 0.01 0.04 0.05 -0.03 0.02 2 6 0.12 -0.06 -0.07 -0.05 -0.03 0.01 0.06 -0.11 0.00 3 6 0.12 -0.05 -0.09 0.06 -0.11 -0.03 0.02 -0.13 0.08 4 6 -0.03 0.04 -0.02 0.10 -0.13 -0.04 -0.05 -0.05 0.17 5 6 -0.14 0.09 0.04 0.05 -0.06 0.00 -0.02 0.01 0.18 6 6 -0.11 0.05 0.03 -0.02 -0.01 0.03 0.05 0.01 0.07 7 6 -0.11 0.04 0.03 0.02 0.00 0.01 0.08 0.03 0.05 8 6 -0.05 0.01 0.02 0.08 -0.03 -0.01 -0.01 0.07 0.07 9 6 -0.04 0.01 0.02 0.00 0.00 0.01 -0.06 0.08 0.06 10 6 -0.01 0.00 0.00 -0.10 0.04 0.04 0.00 0.02 0.03 11 1 0.04 -0.03 -0.01 -0.17 0.07 0.05 -0.02 0.02 0.01 12 1 -0.03 0.00 0.01 0.02 0.00 -0.01 -0.13 0.13 0.06 13 6 0.07 -0.04 0.00 0.21 -0.09 -0.03 -0.07 0.07 0.08 14 6 0.14 -0.07 -0.01 0.16 -0.06 -0.01 -0.05 0.03 0.03 15 6 0.07 -0.04 0.00 0.00 0.00 0.00 0.03 0.01 0.00 16 6 -0.08 0.02 0.00 0.00 0.00 0.01 0.10 0.02 0.00 17 6 -0.11 0.04 -0.03 -0.02 0.00 0.01 0.08 0.03 -0.05 18 6 -0.05 0.01 -0.02 -0.08 0.03 -0.01 -0.01 0.07 -0.07 19 6 0.07 -0.04 0.00 -0.21 0.09 -0.03 -0.07 0.07 -0.08 20 6 0.14 -0.07 0.01 -0.16 0.06 -0.01 -0.05 0.03 -0.03 21 1 0.26 -0.12 0.01 -0.22 0.08 -0.02 -0.12 0.02 -0.04 22 1 0.12 -0.06 0.02 -0.31 0.14 -0.05 -0.15 0.09 -0.12 23 6 -0.04 0.01 -0.02 0.00 0.00 0.01 -0.06 0.08 -0.06 24 6 -0.01 0.00 0.00 0.10 -0.04 0.04 0.00 0.02 -0.03 25 6 0.00 0.00 0.01 0.07 -0.01 0.04 0.05 -0.03 -0.02 26 6 -0.11 0.05 -0.03 0.02 0.01 0.03 0.05 0.01 -0.07 27 6 -0.14 0.09 -0.04 -0.05 0.06 0.00 -0.02 0.01 -0.18 28 6 -0.03 0.04 0.02 -0.10 0.13 -0.04 -0.05 -0.05 -0.17 29 6 0.12 -0.05 0.09 -0.06 0.11 -0.03 0.02 -0.13 -0.08 30 6 0.12 -0.06 0.07 0.05 0.03 0.01 0.06 -0.11 0.00 31 1 0.22 -0.11 0.11 0.09 0.01 0.02 0.07 -0.15 0.08 32 1 0.23 -0.10 0.14 -0.10 0.15 -0.06 0.02 -0.19 -0.06 33 1 -0.04 0.07 0.03 -0.17 0.19 -0.07 -0.11 -0.04 -0.25 34 1 -0.22 0.14 -0.07 -0.07 0.08 0.00 -0.05 0.06 -0.26 35 1 0.04 -0.03 0.01 0.17 -0.07 0.05 -0.02 0.02 -0.01 36 1 -0.03 0.00 -0.01 -0.02 0.00 -0.01 -0.13 0.13 -0.06 37 1 0.26 -0.12 -0.01 0.22 -0.08 -0.02 -0.12 0.02 0.04 38 1 0.12 -0.06 -0.02 0.31 -0.14 -0.05 -0.15 0.09 0.12 39 1 -0.22 0.14 0.07 0.07 -0.08 0.00 -0.05 0.06 0.26 40 1 -0.04 0.07 -0.03 0.17 -0.19 -0.07 -0.11 -0.04 0.25 41 1 0.23 -0.10 -0.14 0.10 -0.15 -0.06 0.02 -0.19 0.06 42 1 0.22 -0.11 -0.11 -0.09 -0.01 0.02 0.07 -0.15 -0.08 7 8 9 A B A Frequencies -- 182.5019 197.1941 247.0035 Red. masses -- 3.9170 4.8188 5.2812 Frc consts -- 0.0769 0.1104 0.1898 IR Inten -- 0.0274 1.1939 1.1982 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 0.02 -0.11 0.08 0.08 0.12 0.02 -0.05 2 6 -0.12 0.04 0.07 -0.08 0.01 0.05 0.00 -0.03 -0.03 3 6 -0.04 0.00 0.03 0.07 -0.11 -0.01 -0.06 -0.06 0.09 4 6 0.11 -0.11 -0.06 0.09 -0.11 0.00 0.02 -0.06 0.14 5 6 0.11 -0.10 -0.06 -0.03 0.01 0.08 0.17 -0.03 0.07 6 6 0.02 -0.03 0.00 -0.08 0.07 0.08 0.19 0.01 -0.04 7 6 0.01 -0.01 0.01 -0.03 0.05 0.03 0.15 0.01 -0.04 8 6 0.03 -0.02 0.00 0.11 -0.02 0.00 0.07 0.04 -0.03 9 6 0.13 -0.07 -0.04 0.15 -0.04 -0.01 -0.04 0.11 0.00 10 6 0.07 -0.06 -0.03 -0.02 0.03 0.04 -0.01 0.11 -0.01 11 1 0.12 -0.09 -0.05 -0.02 0.03 0.03 -0.11 0.16 0.03 12 1 0.22 -0.11 -0.08 0.27 -0.09 -0.06 -0.17 0.17 0.05 13 6 -0.07 0.03 0.02 0.10 -0.03 0.01 -0.02 0.04 -0.02 14 6 -0.09 0.04 0.02 -0.09 0.05 0.00 -0.02 0.01 -0.06 15 6 0.00 0.00 0.02 -0.14 0.06 0.00 0.00 0.00 -0.07 16 6 0.00 0.00 0.02 -0.08 0.04 0.00 0.00 0.00 -0.05 17 6 -0.01 0.01 0.01 -0.03 0.05 -0.03 -0.15 -0.01 -0.04 18 6 -0.03 0.02 0.00 0.11 -0.02 0.00 -0.07 -0.04 -0.03 19 6 0.07 -0.03 0.02 0.10 -0.03 -0.01 0.02 -0.04 -0.02 20 6 0.09 -0.04 0.02 -0.09 0.05 0.00 0.02 -0.01 -0.06 21 1 0.15 -0.08 0.03 -0.14 0.05 -0.01 0.05 0.00 -0.06 22 1 0.12 -0.06 0.02 0.19 -0.09 -0.01 0.09 -0.05 0.03 23 6 -0.13 0.07 -0.04 0.15 -0.04 0.01 0.04 -0.11 0.00 24 6 -0.07 0.06 -0.03 -0.02 0.03 -0.04 0.01 -0.11 -0.01 25 6 0.03 0.01 0.02 -0.11 0.08 -0.08 -0.12 -0.02 -0.05 26 6 -0.02 0.03 0.00 -0.08 0.07 -0.08 -0.19 -0.01 -0.04 27 6 -0.11 0.10 -0.06 -0.03 0.01 -0.08 -0.17 0.03 0.07 28 6 -0.11 0.11 -0.06 0.09 -0.11 0.00 -0.02 0.06 0.14 29 6 0.04 0.00 0.03 0.07 -0.11 0.01 0.06 0.06 0.09 30 6 0.12 -0.04 0.07 -0.08 0.01 -0.05 0.00 0.03 -0.03 31 1 0.21 -0.10 0.12 -0.12 0.02 -0.03 0.09 0.02 -0.07 32 1 0.09 -0.03 0.06 0.16 -0.20 0.07 0.18 0.06 0.13 33 1 -0.20 0.18 -0.11 0.18 -0.19 0.05 0.03 0.07 0.23 34 1 -0.17 0.14 -0.10 -0.04 0.03 -0.11 -0.21 0.00 0.14 35 1 -0.12 0.09 -0.05 -0.02 0.03 -0.03 0.11 -0.16 0.03 36 1 -0.22 0.11 -0.08 0.27 -0.09 0.06 0.17 -0.17 0.05 37 1 -0.15 0.08 0.03 -0.14 0.05 0.01 -0.05 0.00 -0.06 38 1 -0.12 0.06 0.02 0.19 -0.09 0.01 -0.09 0.05 0.03 39 1 0.17 -0.14 -0.10 -0.04 0.03 0.11 0.21 0.00 0.14 40 1 0.20 -0.18 -0.11 0.18 -0.19 -0.05 -0.03 -0.07 0.23 41 1 -0.09 0.03 0.06 0.16 -0.20 -0.07 -0.18 -0.06 0.13 42 1 -0.21 0.10 0.12 -0.12 0.02 0.03 -0.09 -0.02 -0.07 10 11 12 B A B Frequencies -- 254.7258 260.6158 311.3853 Red. masses -- 4.2571 4.7982 4.4909 Frc consts -- 0.1627 0.1920 0.2566 IR Inten -- 1.1752 0.0268 0.6363 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.01 -0.09 0.14 0.04 -0.09 0.00 0.06 2 6 0.08 -0.03 -0.05 -0.04 0.03 0.00 -0.02 0.03 0.05 3 6 0.04 0.01 -0.04 0.09 -0.09 -0.04 0.09 0.01 -0.06 4 6 -0.07 0.08 0.03 0.02 -0.02 0.05 -0.01 0.05 -0.06 5 6 -0.03 0.03 0.00 -0.08 0.11 0.12 -0.12 0.04 0.00 6 6 0.04 -0.03 -0.03 -0.06 0.13 0.05 -0.07 -0.03 0.03 7 6 0.09 -0.06 -0.06 0.02 0.04 -0.02 0.09 -0.08 -0.03 8 6 0.12 -0.08 -0.07 0.08 0.02 -0.04 0.04 -0.04 -0.03 9 6 -0.06 0.01 0.01 0.13 0.01 -0.04 0.05 -0.05 -0.02 10 6 -0.14 0.08 0.05 -0.01 0.10 0.00 -0.03 -0.02 0.01 11 1 -0.31 0.17 0.12 0.00 0.10 0.01 -0.04 -0.04 -0.01 12 1 -0.17 0.05 0.06 0.22 -0.05 -0.06 0.09 -0.07 -0.03 13 6 0.11 -0.08 -0.06 -0.04 0.04 -0.02 -0.12 0.09 0.00 14 6 -0.09 0.04 -0.03 -0.11 0.05 -0.05 0.00 0.05 0.01 15 6 -0.12 0.03 0.00 0.00 0.00 -0.06 0.22 -0.04 0.00 16 6 0.03 -0.05 0.00 0.00 0.00 -0.05 0.22 -0.09 0.00 17 6 0.09 -0.06 0.06 -0.02 -0.04 -0.02 0.09 -0.08 0.03 18 6 0.12 -0.08 0.07 -0.08 -0.02 -0.04 0.04 -0.04 0.03 19 6 0.11 -0.08 0.06 0.04 -0.04 -0.02 -0.12 0.09 0.00 20 6 -0.09 0.04 0.03 0.11 -0.05 -0.05 0.00 0.05 -0.01 21 1 -0.17 0.10 0.02 0.22 -0.08 -0.04 -0.17 0.14 -0.02 22 1 0.17 -0.10 0.08 0.09 -0.04 0.02 -0.33 0.22 0.01 23 6 -0.06 0.01 -0.01 -0.13 -0.01 -0.04 0.05 -0.05 0.02 24 6 -0.14 0.08 -0.05 0.01 -0.10 0.00 -0.03 -0.02 -0.01 25 6 0.01 0.00 0.01 0.09 -0.14 0.04 -0.09 0.00 -0.06 26 6 0.04 -0.03 0.03 0.06 -0.13 0.05 -0.07 -0.03 -0.03 27 6 -0.03 0.03 0.00 0.08 -0.11 0.12 -0.12 0.04 0.00 28 6 -0.07 0.08 -0.03 -0.02 0.02 0.05 -0.01 0.05 0.06 29 6 0.04 0.01 0.04 -0.09 0.09 -0.04 0.09 0.01 0.06 30 6 0.08 -0.03 0.05 0.04 -0.03 0.00 -0.02 0.03 -0.05 31 1 0.14 -0.06 0.07 0.04 0.00 -0.07 0.03 0.04 -0.09 32 1 0.07 0.00 0.05 -0.21 0.22 -0.12 0.21 -0.03 0.12 33 1 -0.16 0.15 -0.07 -0.06 0.07 0.04 0.02 0.06 0.11 34 1 -0.05 0.04 0.00 0.10 -0.15 0.20 -0.16 0.04 0.03 35 1 -0.31 0.17 -0.12 0.00 -0.10 0.01 -0.04 -0.04 0.01 36 1 -0.17 0.05 -0.06 -0.22 0.05 -0.06 0.09 -0.07 0.03 37 1 -0.17 0.10 -0.02 -0.22 0.08 -0.04 -0.17 0.14 0.02 38 1 0.17 -0.10 -0.08 -0.09 0.04 0.02 -0.33 0.22 -0.01 39 1 -0.05 0.04 0.00 -0.10 0.15 0.20 -0.16 0.04 -0.03 40 1 -0.16 0.15 0.07 0.06 -0.07 0.04 0.02 0.06 -0.11 41 1 0.07 0.00 -0.05 0.21 -0.22 -0.12 0.21 -0.03 -0.12 42 1 0.14 -0.06 -0.07 -0.04 0.00 -0.07 0.03 0.04 0.09 13 14 15 A B A Frequencies -- 322.2392 369.2234 407.4193 Red. masses -- 4.2954 5.3909 6.2828 Frc consts -- 0.2628 0.4330 0.6144 IR Inten -- 0.0532 1.0560 0.3900 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.07 -0.03 0.01 -0.14 0.11 -0.04 0.05 -0.09 2 6 -0.05 0.04 -0.01 0.08 -0.05 0.13 -0.01 -0.01 -0.15 3 6 -0.03 -0.01 0.02 0.03 0.07 0.09 -0.07 0.03 -0.11 4 6 0.06 -0.05 0.01 0.01 0.01 -0.02 -0.02 0.06 -0.02 5 6 0.02 0.04 0.05 -0.04 -0.11 -0.04 0.08 0.05 -0.05 6 6 -0.03 0.11 0.03 -0.08 -0.11 0.06 0.04 0.05 0.02 7 6 -0.09 0.08 0.04 -0.07 0.00 0.05 0.01 0.03 0.11 8 6 -0.15 0.11 0.04 -0.02 0.03 0.01 0.07 0.06 0.04 9 6 -0.03 0.06 -0.02 -0.04 0.02 0.05 0.05 0.03 -0.11 10 6 0.15 -0.01 -0.08 -0.01 -0.09 0.05 -0.07 0.07 -0.09 11 1 0.35 -0.10 -0.14 -0.05 -0.13 -0.04 -0.10 0.09 -0.07 12 1 0.03 0.03 -0.03 -0.08 0.05 0.05 0.12 0.06 -0.20 13 6 0.00 0.03 0.01 0.12 0.10 -0.02 0.06 0.07 0.08 14 6 0.13 -0.06 -0.03 0.02 0.16 0.00 0.04 0.09 0.17 15 6 0.00 0.00 -0.03 -0.03 0.17 0.00 0.00 0.00 0.25 16 6 0.00 0.00 -0.03 -0.03 0.02 0.00 0.00 0.00 0.20 17 6 0.09 -0.08 0.04 -0.07 0.00 -0.05 -0.01 -0.03 0.11 18 6 0.15 -0.11 0.04 -0.02 0.03 -0.01 -0.07 -0.06 0.04 19 6 0.00 -0.03 0.01 0.12 0.10 0.02 -0.06 -0.07 0.08 20 6 -0.13 0.06 -0.03 0.02 0.16 0.00 -0.04 -0.09 0.17 21 1 -0.30 0.15 -0.04 0.02 0.15 0.00 -0.07 -0.20 0.18 22 1 -0.08 0.02 0.02 0.24 0.08 0.09 -0.08 -0.08 0.07 23 6 0.03 -0.06 -0.02 -0.04 0.02 -0.05 -0.05 -0.03 -0.11 24 6 -0.15 0.01 -0.08 -0.01 -0.09 -0.05 0.07 -0.07 -0.09 25 6 -0.02 -0.07 -0.03 0.01 -0.14 -0.11 0.04 -0.05 -0.09 26 6 0.03 -0.11 0.03 -0.08 -0.11 -0.06 -0.04 -0.05 0.02 27 6 -0.02 -0.04 0.05 -0.04 -0.11 0.04 -0.08 -0.05 -0.05 28 6 -0.06 0.05 0.01 0.01 0.01 0.02 0.02 -0.06 -0.02 29 6 0.03 0.01 0.02 0.03 0.07 -0.09 0.07 -0.03 -0.11 30 6 0.05 -0.04 -0.01 0.08 -0.05 -0.13 0.01 0.01 -0.15 31 1 0.10 -0.05 -0.04 0.16 -0.04 -0.20 -0.04 0.04 -0.18 32 1 0.06 0.04 0.03 0.04 0.17 -0.12 0.11 0.01 -0.11 33 1 -0.13 0.12 -0.01 0.02 0.07 0.11 0.04 -0.02 0.06 34 1 -0.06 -0.05 0.09 -0.05 -0.15 0.13 -0.12 -0.02 -0.09 35 1 -0.35 0.10 -0.14 -0.05 -0.13 0.04 0.10 -0.09 -0.07 36 1 -0.03 -0.03 -0.03 -0.08 0.05 -0.05 -0.12 -0.06 -0.20 37 1 0.30 -0.15 -0.04 0.02 0.15 0.00 0.07 0.20 0.18 38 1 0.08 -0.02 0.02 0.24 0.08 -0.09 0.08 0.08 0.07 39 1 0.06 0.05 0.09 -0.05 -0.15 -0.13 0.12 0.02 -0.09 40 1 0.13 -0.12 -0.01 0.02 0.07 -0.11 -0.04 0.02 0.06 41 1 -0.06 -0.04 0.03 0.04 0.17 0.12 -0.11 -0.01 -0.11 42 1 -0.10 0.05 -0.04 0.16 -0.04 0.20 0.04 -0.04 -0.18 16 17 18 B A B Frequencies -- 422.7868 427.7095 435.9524 Red. masses -- 4.1030 4.4095 5.2045 Frc consts -- 0.4321 0.4753 0.5828 IR Inten -- 0.0670 0.6389 1.0073 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.02 0.01 -0.02 0.10 -0.04 0.01 -0.07 -0.08 2 6 0.07 -0.09 -0.09 0.01 -0.04 -0.13 -0.09 0.02 -0.05 3 6 -0.06 0.01 -0.04 -0.08 -0.05 -0.03 -0.06 0.02 -0.10 4 6 -0.10 0.04 -0.01 -0.08 -0.02 0.02 0.01 -0.01 -0.11 5 6 0.08 -0.07 -0.11 0.09 -0.01 -0.05 -0.08 0.06 -0.03 6 6 -0.02 0.00 -0.01 0.01 0.08 -0.06 -0.03 0.00 0.01 7 6 -0.03 0.07 0.04 -0.06 0.02 -0.03 0.10 0.05 0.03 8 6 0.05 0.02 0.08 -0.05 -0.08 0.08 0.07 0.03 0.12 9 6 0.13 -0.05 0.00 0.04 -0.13 0.08 -0.08 0.04 0.04 10 6 -0.09 0.01 0.06 0.00 0.01 0.10 0.04 -0.12 -0.04 11 1 -0.12 0.03 0.07 0.10 0.04 0.21 0.09 -0.13 -0.05 12 1 0.26 -0.07 -0.09 0.15 -0.20 0.08 -0.18 0.17 -0.03 13 6 -0.01 0.03 0.12 -0.02 -0.09 0.08 0.13 -0.05 0.15 14 6 0.01 0.00 0.08 -0.05 -0.09 0.03 -0.07 0.00 0.10 15 6 0.07 0.02 0.00 0.00 0.00 -0.08 -0.02 0.03 0.00 16 6 0.00 0.07 0.00 0.00 0.00 -0.09 0.17 0.03 0.00 17 6 -0.03 0.07 -0.04 0.06 -0.02 -0.03 0.10 0.05 -0.03 18 6 0.05 0.02 -0.08 0.05 0.08 0.08 0.07 0.03 -0.12 19 6 -0.01 0.03 -0.12 0.02 0.09 0.08 0.13 -0.05 -0.15 20 6 0.01 0.00 -0.08 0.05 0.09 0.03 -0.07 0.00 -0.10 21 1 -0.05 -0.04 -0.08 0.09 0.19 0.03 -0.18 -0.05 -0.11 22 1 -0.05 0.04 -0.13 -0.02 0.11 0.08 0.20 -0.11 -0.18 23 6 0.13 -0.05 0.00 -0.04 0.13 0.08 -0.08 0.04 -0.04 24 6 -0.09 0.01 -0.06 0.00 -0.01 0.10 0.04 -0.12 0.04 25 6 -0.08 0.02 -0.01 0.02 -0.10 -0.04 0.01 -0.07 0.08 26 6 -0.02 0.00 0.01 -0.01 -0.08 -0.06 -0.03 0.00 -0.01 27 6 0.08 -0.07 0.11 -0.09 0.01 -0.05 -0.08 0.06 0.03 28 6 -0.10 0.04 0.01 0.08 0.02 0.02 0.01 -0.01 0.11 29 6 -0.06 0.01 0.04 0.08 0.05 -0.03 -0.06 0.02 0.10 30 6 0.07 -0.09 0.09 -0.01 0.04 -0.13 -0.09 0.02 0.05 31 1 0.21 -0.17 0.17 -0.05 0.11 -0.25 -0.13 0.06 -0.02 32 1 -0.05 0.01 0.04 0.10 0.09 -0.03 -0.08 0.05 0.09 33 1 -0.16 0.07 -0.05 0.11 0.04 0.10 0.07 -0.07 0.12 34 1 0.17 -0.15 0.19 -0.19 0.04 -0.03 -0.15 0.07 0.04 35 1 -0.12 0.03 -0.07 -0.10 -0.04 0.21 0.09 -0.13 0.05 36 1 0.26 -0.07 0.09 -0.15 0.20 0.08 -0.18 0.17 0.03 37 1 -0.05 -0.04 0.08 -0.09 -0.19 0.03 -0.18 -0.05 0.11 38 1 -0.05 0.04 0.13 0.02 -0.11 0.08 0.20 -0.11 0.18 39 1 0.17 -0.15 -0.19 0.19 -0.04 -0.03 -0.15 0.07 -0.04 40 1 -0.16 0.07 0.05 -0.11 -0.04 0.10 0.07 -0.07 -0.12 41 1 -0.05 0.01 -0.04 -0.10 -0.09 -0.03 -0.08 0.05 -0.09 42 1 0.21 -0.17 -0.17 0.05 -0.11 -0.25 -0.13 0.06 0.02 19 20 21 A A B Frequencies -- 438.7345 474.4282 488.0079 Red. masses -- 4.0243 3.7979 5.0022 Frc consts -- 0.4564 0.5037 0.7019 IR Inten -- 2.9020 0.0002 0.0388 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.02 0.09 -0.08 0.02 0.05 -0.05 -0.06 0.05 2 6 0.15 -0.08 0.01 -0.02 0.00 0.03 0.06 -0.04 0.04 3 6 -0.01 0.04 0.10 0.07 -0.04 -0.03 0.00 0.06 0.03 4 6 -0.03 0.02 0.05 -0.06 0.05 0.04 0.02 0.03 -0.01 5 6 0.09 -0.12 -0.05 0.03 -0.03 -0.02 -0.01 -0.05 -0.02 6 6 -0.10 0.02 0.06 0.08 -0.07 -0.03 -0.07 -0.03 0.08 7 6 -0.09 0.05 0.03 0.07 -0.03 -0.02 0.05 0.07 0.04 8 6 -0.02 0.06 -0.04 -0.06 0.02 0.00 0.07 0.13 -0.04 9 6 0.07 0.05 -0.04 0.09 -0.04 -0.04 0.05 0.17 -0.09 10 6 -0.03 0.06 0.00 -0.05 0.01 0.02 -0.02 0.02 -0.11 11 1 -0.02 0.01 -0.08 -0.03 -0.01 -0.01 -0.08 -0.04 -0.27 12 1 0.18 -0.01 -0.06 0.22 -0.11 -0.08 0.05 0.23 -0.17 13 6 0.02 0.03 -0.07 -0.14 0.08 0.02 -0.04 -0.08 -0.04 14 6 -0.01 0.04 -0.07 0.17 -0.08 -0.01 -0.06 -0.14 -0.10 15 6 0.00 0.00 -0.04 0.00 0.00 0.00 -0.06 -0.17 0.00 16 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.06 0.01 0.00 17 6 0.09 -0.05 0.03 -0.07 0.03 -0.02 0.05 0.07 -0.04 18 6 0.02 -0.06 -0.04 0.06 -0.02 0.00 0.07 0.13 0.04 19 6 -0.02 -0.03 -0.07 0.14 -0.08 0.02 -0.04 -0.08 0.04 20 6 0.01 -0.04 -0.07 -0.17 0.08 -0.01 -0.06 -0.14 0.10 21 1 -0.01 -0.05 -0.07 -0.33 0.15 -0.02 -0.05 -0.09 0.10 22 1 -0.06 0.00 -0.06 0.24 -0.13 0.02 -0.08 -0.16 -0.13 23 6 -0.07 -0.05 -0.04 -0.09 0.04 -0.04 0.05 0.17 0.09 24 6 0.03 -0.06 0.00 0.05 -0.01 0.02 -0.02 0.02 0.11 25 6 0.06 -0.02 0.09 0.08 -0.02 0.05 -0.05 -0.06 -0.05 26 6 0.10 -0.02 0.06 -0.08 0.07 -0.03 -0.07 -0.03 -0.08 27 6 -0.09 0.12 -0.05 -0.03 0.03 -0.02 -0.01 -0.05 0.02 28 6 0.03 -0.02 0.05 0.06 -0.05 0.04 0.02 0.03 0.01 29 6 0.01 -0.04 0.10 -0.07 0.04 -0.03 0.00 0.06 -0.03 30 6 -0.15 0.08 0.01 0.02 0.00 0.03 0.06 -0.04 -0.04 31 1 -0.32 0.18 -0.08 -0.01 0.00 0.04 0.17 -0.06 -0.07 32 1 0.01 -0.08 0.10 -0.17 0.09 -0.09 0.02 0.09 -0.03 33 1 0.03 -0.05 0.01 0.15 -0.13 0.09 0.06 0.02 0.08 34 1 -0.24 0.24 -0.17 0.00 0.02 -0.02 0.01 -0.12 0.12 35 1 0.02 -0.01 -0.08 0.03 0.01 -0.01 -0.08 -0.04 0.27 36 1 -0.18 0.01 -0.06 -0.22 0.11 -0.08 0.05 0.23 0.17 37 1 0.01 0.05 -0.07 0.33 -0.15 -0.02 -0.05 -0.09 -0.10 38 1 0.06 0.00 -0.06 -0.24 0.13 0.02 -0.08 -0.16 0.13 39 1 0.24 -0.24 -0.17 0.00 -0.02 -0.02 0.01 -0.12 -0.12 40 1 -0.03 0.05 0.01 -0.15 0.13 0.09 0.06 0.02 -0.08 41 1 -0.01 0.08 0.10 0.17 -0.09 -0.09 0.02 0.09 0.03 42 1 0.32 -0.18 -0.08 0.01 0.00 0.04 0.17 -0.06 0.07 22 23 24 B A B Frequencies -- 514.7487 520.4153 530.8431 Red. masses -- 3.7378 4.9341 4.3213 Frc consts -- 0.5835 0.7873 0.7175 IR Inten -- 2.7584 0.0018 19.3583 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.09 0.02 -0.04 -0.04 0.03 0.16 -0.05 -0.02 2 6 0.07 -0.05 -0.06 -0.01 -0.07 0.00 0.01 -0.06 0.03 3 6 -0.09 0.02 0.06 -0.06 0.02 -0.06 -0.07 -0.01 0.04 4 6 0.01 -0.06 -0.02 -0.04 -0.01 -0.09 -0.02 -0.11 -0.12 5 6 0.04 -0.01 -0.03 -0.05 -0.01 -0.07 -0.12 0.02 -0.03 6 6 -0.13 0.12 0.06 -0.06 0.00 0.05 -0.02 0.00 -0.06 7 6 -0.02 -0.03 -0.02 0.14 0.06 0.01 -0.04 0.05 -0.03 8 6 -0.01 -0.05 -0.04 0.14 0.10 0.11 0.12 -0.02 -0.04 9 6 -0.07 0.01 0.05 0.04 0.13 0.05 0.09 0.06 0.07 10 6 0.10 0.03 0.01 0.03 -0.06 0.00 0.01 0.08 0.09 11 1 0.24 -0.01 0.02 0.03 -0.10 -0.09 -0.21 0.18 0.16 12 1 -0.09 -0.04 0.12 -0.02 0.25 -0.04 -0.07 0.11 0.15 13 6 0.04 -0.04 -0.06 0.00 0.04 0.15 -0.06 0.01 -0.01 14 6 -0.05 0.04 -0.01 -0.01 -0.08 -0.05 0.01 -0.02 0.00 15 6 0.09 -0.03 0.00 0.00 0.00 -0.14 0.08 -0.04 0.00 16 6 0.13 -0.07 0.00 0.00 0.00 -0.10 -0.08 0.07 0.00 17 6 -0.02 -0.03 0.02 -0.14 -0.06 0.01 -0.04 0.05 0.03 18 6 -0.01 -0.05 0.04 -0.14 -0.10 0.11 0.12 -0.02 0.04 19 6 0.04 -0.04 0.06 0.00 -0.04 0.15 -0.06 0.01 0.01 20 6 -0.05 0.04 0.01 0.01 0.08 -0.05 0.01 -0.02 0.00 21 1 -0.20 0.14 0.00 0.10 0.23 -0.05 -0.07 0.04 0.00 22 1 0.01 0.00 0.09 0.10 0.00 0.31 -0.21 0.07 -0.02 23 6 -0.07 0.01 -0.05 -0.04 -0.13 0.05 0.09 0.06 -0.07 24 6 0.10 0.03 -0.01 -0.03 0.06 0.00 0.01 0.08 -0.09 25 6 -0.02 0.09 -0.02 0.04 0.04 0.03 0.16 -0.05 0.02 26 6 -0.13 0.12 -0.06 0.06 0.00 0.05 -0.02 0.00 0.06 27 6 0.04 -0.01 0.03 0.05 0.01 -0.07 -0.12 0.02 0.03 28 6 0.01 -0.06 0.02 0.04 0.01 -0.09 -0.02 -0.11 0.12 29 6 -0.09 0.02 -0.06 0.06 -0.02 -0.06 -0.07 -0.01 -0.04 30 6 0.07 -0.05 0.06 0.01 0.07 0.00 0.01 -0.06 -0.03 31 1 0.19 -0.16 0.20 -0.07 0.10 -0.01 -0.13 -0.01 -0.04 32 1 -0.11 0.03 -0.07 0.01 -0.07 -0.06 -0.14 0.15 -0.11 33 1 0.13 -0.16 0.08 -0.01 0.05 -0.12 0.02 -0.12 0.16 34 1 0.20 -0.10 0.09 0.02 0.07 -0.15 -0.17 0.08 -0.06 35 1 0.24 -0.01 -0.02 -0.03 0.10 -0.09 -0.21 0.18 -0.16 36 1 -0.09 -0.04 -0.12 0.02 -0.25 -0.04 -0.07 0.11 -0.15 37 1 -0.20 0.14 0.00 -0.10 -0.23 -0.05 -0.07 0.04 0.00 38 1 0.01 0.00 -0.09 -0.10 0.00 0.31 -0.21 0.07 0.02 39 1 0.20 -0.10 -0.09 -0.02 -0.07 -0.15 -0.17 0.08 0.06 40 1 0.13 -0.16 -0.08 0.01 -0.05 -0.12 0.02 -0.12 -0.16 41 1 -0.11 0.03 0.07 -0.01 0.07 -0.06 -0.14 0.15 0.11 42 1 0.19 -0.16 -0.20 0.07 -0.10 -0.01 -0.13 -0.01 0.04 25 26 27 B A A Frequencies -- 533.8305 545.8494 567.1881 Red. masses -- 4.6649 6.1324 3.5843 Frc consts -- 0.7833 1.0765 0.6794 IR Inten -- 3.8279 0.2741 0.0756 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.07 -0.09 -0.12 -0.06 -0.06 0.07 -0.02 -0.04 2 6 0.07 0.03 -0.08 0.04 0.09 -0.07 0.08 -0.03 -0.05 3 6 -0.05 0.10 0.04 0.04 0.09 0.00 -0.10 0.07 0.06 4 6 0.18 0.01 0.04 0.15 0.10 0.13 0.09 -0.07 -0.06 5 6 0.02 0.04 0.11 0.08 -0.02 0.12 -0.08 0.04 0.05 6 6 -0.03 0.04 0.08 -0.01 0.01 0.09 -0.07 0.05 0.03 7 6 -0.06 0.00 0.07 0.03 0.01 0.03 0.00 -0.01 -0.01 8 6 0.08 -0.06 0.01 0.00 -0.02 0.06 0.05 -0.05 -0.03 9 6 -0.03 -0.09 -0.09 -0.08 -0.11 -0.10 0.06 -0.05 -0.01 10 6 -0.14 -0.04 -0.05 -0.13 -0.15 -0.10 -0.06 0.04 0.03 11 1 -0.29 0.06 0.03 -0.10 -0.16 -0.10 -0.21 0.14 0.12 12 1 -0.10 -0.01 -0.13 -0.05 -0.04 -0.23 -0.02 -0.03 0.03 13 6 -0.01 0.03 0.04 0.00 -0.03 0.07 -0.11 0.04 0.00 14 6 0.00 0.01 0.02 -0.04 -0.06 -0.05 0.10 -0.05 0.01 15 6 0.08 -0.03 0.00 0.00 0.00 -0.13 0.00 0.00 0.01 16 6 -0.08 -0.02 0.00 0.00 0.00 -0.08 0.00 0.00 0.00 17 6 -0.06 0.00 -0.07 -0.03 -0.01 0.03 0.00 0.01 -0.01 18 6 0.08 -0.06 -0.01 0.00 0.02 0.06 -0.05 0.05 -0.03 19 6 -0.01 0.03 -0.04 0.00 0.03 0.07 0.11 -0.04 0.00 20 6 0.00 0.01 -0.02 0.04 0.06 -0.05 -0.10 0.05 0.01 21 1 -0.11 0.04 -0.03 0.10 0.19 -0.05 -0.13 0.05 0.01 22 1 -0.13 0.10 -0.04 0.01 0.06 0.12 0.25 -0.12 0.00 23 6 -0.03 -0.09 0.09 0.08 0.11 -0.10 -0.06 0.05 -0.01 24 6 -0.14 -0.04 0.05 0.13 0.15 -0.10 0.06 -0.04 0.03 25 6 0.03 -0.07 0.09 0.12 0.06 -0.06 -0.07 0.02 -0.04 26 6 -0.03 0.04 -0.08 0.01 -0.01 0.09 0.07 -0.05 0.03 27 6 0.02 0.04 -0.11 -0.08 0.02 0.12 0.08 -0.04 0.05 28 6 0.18 0.01 -0.04 -0.15 -0.10 0.13 -0.09 0.07 -0.06 29 6 -0.05 0.10 -0.04 -0.04 -0.09 0.00 0.10 -0.07 0.06 30 6 0.07 0.03 0.08 -0.04 -0.09 -0.07 -0.08 0.03 -0.05 31 1 0.07 0.06 0.01 -0.15 -0.09 0.00 -0.07 0.03 -0.06 32 1 -0.24 0.10 -0.12 0.05 0.05 0.00 0.23 -0.14 0.14 33 1 0.26 -0.06 0.00 -0.18 -0.08 0.12 -0.22 0.16 -0.14 34 1 -0.03 0.05 -0.08 -0.06 0.06 0.02 0.07 -0.04 0.06 35 1 -0.29 0.06 -0.03 0.10 0.16 -0.10 0.21 -0.14 0.12 36 1 -0.10 -0.01 0.13 0.05 0.04 -0.23 0.02 0.03 0.03 37 1 -0.11 0.04 0.03 -0.10 -0.19 -0.05 0.13 -0.05 0.01 38 1 -0.13 0.10 0.04 -0.01 -0.06 0.12 -0.25 0.12 0.00 39 1 -0.03 0.05 0.08 0.06 -0.06 0.02 -0.07 0.04 0.06 40 1 0.26 -0.06 0.00 0.18 0.08 0.12 0.22 -0.16 -0.14 41 1 -0.24 0.10 0.12 -0.05 -0.05 0.00 -0.23 0.14 0.14 42 1 0.07 0.06 -0.01 0.15 0.09 0.00 0.07 -0.03 -0.06 28 29 30 A B B Frequencies -- 576.0102 620.2794 632.2623 Red. masses -- 3.6389 4.1402 5.4570 Frc consts -- 0.7114 0.9385 1.2853 IR Inten -- 0.0031 4.5746 20.1944 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.08 -0.04 0.07 -0.03 -0.03 0.04 -0.03 0.06 2 6 -0.01 0.00 0.03 -0.02 0.01 0.03 -0.01 -0.17 0.03 3 6 0.02 0.00 0.00 0.04 -0.03 0.00 -0.12 0.02 -0.08 4 6 0.01 -0.01 -0.02 -0.01 0.01 0.01 0.03 -0.01 -0.10 5 6 -0.04 0.00 0.01 0.02 0.00 0.00 0.02 0.18 -0.01 6 6 0.08 -0.07 -0.06 0.06 -0.04 -0.04 0.07 0.00 0.10 7 6 -0.13 0.09 0.06 -0.17 0.04 0.08 0.04 -0.10 0.10 8 6 -0.05 0.09 0.06 -0.11 0.05 0.02 -0.11 0.03 0.04 9 6 0.13 0.01 -0.03 0.04 -0.01 -0.04 0.05 -0.03 -0.03 10 6 -0.10 0.04 0.03 -0.04 0.06 0.00 -0.04 0.09 0.02 11 1 -0.26 0.09 0.04 -0.04 0.06 0.00 -0.02 0.07 0.01 12 1 0.22 0.00 -0.11 0.19 -0.09 -0.07 0.19 -0.13 -0.02 13 6 0.04 0.01 0.05 0.10 -0.07 -0.04 0.00 0.07 -0.01 14 6 -0.05 -0.01 -0.04 -0.11 0.03 -0.01 0.02 0.02 -0.09 15 6 0.00 0.00 -0.08 0.21 -0.10 0.00 -0.14 0.02 0.00 16 6 0.00 0.00 -0.04 0.16 -0.02 0.00 0.06 -0.15 0.00 17 6 0.13 -0.09 0.06 -0.17 0.04 -0.08 0.04 -0.10 -0.10 18 6 0.05 -0.09 0.06 -0.11 0.05 -0.02 -0.11 0.03 -0.04 19 6 -0.04 -0.01 0.05 0.10 -0.07 0.04 0.00 0.07 0.01 20 6 0.05 0.01 -0.04 -0.11 0.03 0.01 0.02 0.02 0.09 21 1 0.02 0.12 -0.05 -0.36 0.17 -0.01 0.21 -0.10 0.10 22 1 -0.19 0.11 0.09 0.15 -0.10 0.04 0.18 -0.03 0.00 23 6 -0.13 -0.01 -0.03 0.04 -0.01 0.04 0.05 -0.03 0.03 24 6 0.10 -0.04 0.03 -0.04 0.06 0.00 -0.04 0.09 -0.02 25 6 -0.09 0.08 -0.04 0.07 -0.03 0.03 0.04 -0.03 -0.06 26 6 -0.08 0.07 -0.06 0.06 -0.04 0.04 0.07 0.00 -0.10 27 6 0.04 0.00 0.01 0.02 0.00 0.00 0.02 0.18 0.01 28 6 -0.01 0.01 -0.02 -0.01 0.01 -0.01 0.03 -0.01 0.10 29 6 -0.02 0.00 0.00 0.04 -0.03 0.00 -0.12 0.02 0.08 30 6 0.01 0.00 0.03 -0.02 0.01 -0.03 -0.01 -0.17 -0.03 31 1 0.18 -0.12 0.14 -0.17 0.10 -0.10 0.01 -0.15 -0.07 32 1 0.08 -0.09 0.07 -0.04 0.03 -0.04 -0.12 0.17 0.04 33 1 0.09 -0.08 0.03 -0.13 0.10 -0.08 0.07 -0.15 -0.01 34 1 0.21 -0.13 0.12 -0.09 0.09 -0.08 -0.02 0.19 0.02 35 1 0.26 -0.09 0.04 -0.04 0.06 0.00 -0.02 0.07 -0.01 36 1 -0.22 0.00 -0.11 0.19 -0.09 0.07 0.19 -0.13 0.02 37 1 -0.02 -0.12 -0.05 -0.36 0.17 0.01 0.21 -0.10 -0.10 38 1 0.19 -0.11 0.09 0.15 -0.10 -0.04 0.18 -0.03 0.00 39 1 -0.21 0.13 0.12 -0.09 0.09 0.08 -0.02 0.19 -0.02 40 1 -0.09 0.08 0.03 -0.13 0.10 0.08 0.07 -0.15 0.01 41 1 -0.08 0.09 0.07 -0.04 0.03 0.04 -0.12 0.17 -0.04 42 1 -0.18 0.12 0.14 -0.17 0.10 0.10 0.01 -0.15 0.07 31 32 33 B A A Frequencies -- 643.6465 669.7228 689.8670 Red. masses -- 4.3981 6.0516 5.3126 Frc consts -- 1.0735 1.5992 1.4897 IR Inten -- 2.0859 4.2902 0.1000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.04 0.01 0.06 -0.10 0.01 -0.01 -0.04 2 6 0.10 0.05 -0.06 0.04 0.21 -0.08 -0.03 0.05 -0.07 3 6 -0.01 0.04 0.10 0.11 -0.02 0.12 0.00 -0.01 -0.05 4 6 0.06 -0.07 -0.02 -0.04 -0.04 0.06 0.00 0.01 0.03 5 6 -0.11 -0.06 0.05 -0.10 -0.23 0.01 0.02 -0.03 0.00 6 6 -0.03 -0.02 -0.08 -0.10 -0.02 -0.13 -0.01 0.01 0.00 7 6 0.08 0.01 -0.10 -0.02 0.06 -0.07 -0.05 0.04 0.02 8 6 -0.14 0.05 0.01 0.09 0.01 0.00 0.05 -0.01 0.02 9 6 0.07 -0.03 -0.02 0.03 0.07 0.01 0.00 -0.07 0.13 10 6 -0.07 0.03 0.04 0.03 0.01 -0.02 0.00 -0.13 0.13 11 1 0.00 0.00 0.02 -0.04 0.05 0.01 0.00 -0.07 0.23 12 1 0.26 -0.13 -0.07 -0.08 0.16 0.00 -0.09 -0.02 0.14 13 6 -0.03 -0.04 0.00 -0.01 -0.01 0.07 0.08 0.24 -0.02 14 6 0.01 -0.02 0.06 0.03 -0.02 0.11 0.09 0.16 -0.13 15 6 -0.12 0.08 0.00 0.00 0.00 0.06 0.00 0.00 -0.04 16 6 0.20 0.03 0.00 0.00 0.00 -0.01 0.00 0.00 -0.03 17 6 0.08 0.01 0.10 0.02 -0.06 -0.07 0.05 -0.04 0.02 18 6 -0.14 0.05 -0.01 -0.09 -0.01 0.00 -0.05 0.01 0.02 19 6 -0.03 -0.04 0.00 0.01 0.01 0.07 -0.08 -0.24 -0.02 20 6 0.01 -0.02 -0.06 -0.03 0.02 0.11 -0.09 -0.16 -0.13 21 1 0.24 -0.12 -0.04 0.02 0.00 0.11 -0.03 -0.22 -0.13 22 1 0.21 -0.13 0.06 0.08 -0.02 0.08 0.02 -0.33 -0.07 23 6 0.07 -0.03 0.02 -0.03 -0.07 0.01 0.00 0.07 0.13 24 6 -0.07 0.03 -0.04 -0.03 -0.01 -0.02 0.00 0.13 0.13 25 6 -0.01 0.02 0.04 -0.01 -0.06 -0.10 -0.01 0.01 -0.04 26 6 -0.03 -0.02 0.08 0.10 0.02 -0.13 0.01 -0.01 0.00 27 6 -0.11 -0.06 -0.05 0.10 0.23 0.01 -0.02 0.03 0.00 28 6 0.06 -0.07 0.02 0.04 0.04 0.06 0.00 -0.01 0.03 29 6 -0.01 0.04 -0.10 -0.11 0.02 0.12 0.00 0.01 -0.05 30 6 0.10 0.05 0.06 -0.04 -0.21 -0.08 0.03 -0.05 -0.07 31 1 0.06 0.05 0.08 0.06 -0.21 -0.15 0.08 -0.08 -0.05 32 1 -0.12 0.05 -0.15 -0.04 0.14 0.11 0.06 0.07 -0.04 33 1 0.10 -0.02 0.14 0.08 -0.16 -0.13 0.05 -0.03 0.07 34 1 -0.13 -0.02 -0.11 0.06 0.23 0.04 0.00 0.02 0.01 35 1 0.00 0.00 -0.02 0.04 -0.05 0.01 0.00 0.07 0.23 36 1 0.26 -0.13 0.07 0.08 -0.16 0.00 0.09 0.02 0.14 37 1 0.24 -0.12 0.04 -0.02 0.00 0.11 0.03 0.22 -0.13 38 1 0.21 -0.13 -0.06 -0.08 0.02 0.08 -0.02 0.33 -0.07 39 1 -0.13 -0.02 0.11 -0.06 -0.23 0.04 0.00 -0.02 0.01 40 1 0.10 -0.02 -0.14 -0.08 0.16 -0.13 -0.05 0.03 0.07 41 1 -0.12 0.05 0.15 0.04 -0.14 0.11 -0.06 -0.07 -0.04 42 1 0.06 0.05 -0.08 -0.06 0.21 -0.15 -0.08 0.08 -0.05 34 35 36 A B B Frequencies -- 703.2867 708.7045 750.9265 Red. masses -- 3.7452 5.8540 3.7002 Frc consts -- 1.0914 1.7323 1.2293 IR Inten -- 0.8485 1.0554 6.1984 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.05 -0.02 -0.06 -0.03 -0.04 -0.11 0.01 0.08 2 6 -0.07 -0.01 0.07 -0.02 0.04 -0.13 0.03 -0.09 0.04 3 6 0.05 -0.05 -0.05 -0.05 0.02 -0.10 -0.05 0.03 0.01 4 6 -0.06 0.05 0.03 0.07 0.02 0.04 0.06 -0.02 -0.03 5 6 0.08 0.01 -0.04 0.01 -0.03 0.05 0.00 0.10 0.03 6 6 -0.05 0.06 0.07 0.01 -0.03 0.00 0.11 -0.03 -0.06 7 6 -0.15 0.04 0.07 0.02 0.06 0.02 0.05 0.03 -0.07 8 6 0.13 -0.07 -0.04 0.00 0.06 0.01 -0.03 0.00 -0.03 9 6 -0.01 -0.01 -0.04 0.06 0.02 0.18 -0.05 0.03 0.01 10 6 0.04 0.01 -0.05 -0.02 -0.16 0.18 -0.03 -0.04 0.00 11 1 -0.25 0.15 0.05 0.11 -0.22 0.15 0.22 -0.22 -0.16 12 1 -0.32 0.14 0.06 0.15 0.00 0.12 0.23 -0.09 -0.10 13 6 -0.07 -0.03 0.01 0.00 0.03 -0.12 0.02 -0.08 -0.04 14 6 0.04 -0.08 -0.01 -0.01 0.01 -0.22 -0.01 0.00 0.08 15 6 0.00 0.00 -0.03 0.00 -0.08 0.00 0.12 0.00 0.00 16 6 0.00 0.00 0.01 0.02 0.03 0.00 -0.15 0.13 0.00 17 6 0.15 -0.04 0.07 0.02 0.06 -0.02 0.05 0.03 0.07 18 6 -0.13 0.07 -0.04 0.00 0.06 -0.01 -0.03 0.00 0.03 19 6 0.07 0.03 0.01 0.00 0.03 0.12 0.02 -0.08 0.04 20 6 -0.04 0.08 -0.01 -0.01 0.01 0.22 -0.01 0.00 -0.08 21 1 0.08 0.05 -0.01 -0.03 0.12 0.22 -0.19 0.14 -0.10 22 1 0.24 -0.04 0.06 -0.07 0.02 0.04 -0.14 0.03 0.08 23 6 0.01 0.01 -0.04 0.06 0.02 -0.18 -0.05 0.03 -0.01 24 6 -0.04 -0.01 -0.05 -0.02 -0.16 -0.18 -0.03 -0.04 0.00 25 6 -0.09 0.05 -0.02 -0.06 -0.03 0.04 -0.11 0.01 -0.08 26 6 0.05 -0.06 0.07 0.01 -0.03 0.00 0.11 -0.03 0.06 27 6 -0.08 -0.01 -0.04 0.01 -0.03 -0.05 0.00 0.10 -0.03 28 6 0.06 -0.05 0.03 0.07 0.02 -0.04 0.06 -0.02 0.03 29 6 -0.05 0.05 -0.05 -0.05 0.02 0.10 -0.05 0.03 -0.01 30 6 0.07 0.01 0.07 -0.02 0.04 0.13 0.03 -0.09 -0.04 31 1 0.12 -0.03 0.11 -0.03 0.07 0.09 0.15 -0.13 -0.04 32 1 -0.11 0.03 -0.06 -0.20 -0.07 0.07 -0.01 0.08 -0.01 33 1 0.08 -0.04 0.08 0.02 0.03 -0.12 0.04 -0.05 -0.04 34 1 -0.15 0.03 -0.08 -0.10 0.01 -0.05 -0.06 0.16 -0.11 35 1 0.25 -0.15 0.05 0.11 -0.22 -0.15 0.22 -0.22 0.16 36 1 0.32 -0.14 0.06 0.15 0.00 -0.12 0.23 -0.09 0.10 37 1 -0.08 -0.05 -0.01 -0.03 0.12 -0.22 -0.19 0.14 0.10 38 1 -0.24 0.04 0.06 -0.07 0.02 -0.04 -0.14 0.03 -0.08 39 1 0.15 -0.03 -0.08 -0.10 0.01 0.05 -0.06 0.16 0.11 40 1 -0.08 0.04 0.08 0.02 0.03 0.12 0.04 -0.05 0.04 41 1 0.11 -0.03 -0.06 -0.20 -0.07 -0.07 -0.01 0.08 0.01 42 1 -0.12 0.03 0.11 -0.03 0.07 -0.09 0.15 -0.13 0.04 37 38 39 A B A Frequencies -- 753.0542 761.0923 762.2084 Red. masses -- 5.1153 1.9751 1.2887 Frc consts -- 1.7091 0.6741 0.4411 IR Inten -- 2.9844 8.8666 3.4854 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.04 -0.01 0.03 -0.06 -0.01 -0.02 0.02 0.02 2 6 -0.03 0.01 -0.11 -0.05 -0.02 0.05 0.03 -0.03 0.00 3 6 -0.04 0.02 -0.14 -0.02 0.01 -0.01 0.03 -0.02 0.00 4 6 0.09 0.05 0.05 -0.01 0.04 0.03 0.02 -0.02 -0.02 5 6 0.02 -0.05 0.05 0.03 0.06 0.01 0.02 0.00 -0.02 6 6 -0.01 -0.05 0.04 0.00 0.03 0.01 0.00 0.01 0.00 7 6 -0.03 0.02 0.03 -0.01 0.05 -0.03 -0.01 0.00 0.00 8 6 0.03 0.04 -0.07 -0.03 0.01 -0.03 0.02 -0.02 0.00 9 6 0.09 0.15 0.13 0.04 -0.03 0.00 -0.05 0.00 -0.01 10 6 0.01 -0.05 0.09 -0.01 -0.06 0.02 -0.01 0.02 -0.01 11 1 0.10 -0.15 -0.04 -0.26 0.06 0.09 0.20 -0.10 -0.09 12 1 0.15 0.12 0.12 -0.16 0.07 0.05 0.15 -0.09 -0.07 13 6 -0.10 -0.14 -0.14 -0.04 -0.04 -0.05 0.03 0.00 0.01 14 6 -0.01 -0.06 -0.01 -0.01 0.00 0.04 0.03 -0.02 0.00 15 6 0.00 0.00 0.06 0.01 0.03 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.08 0.08 0.08 0.00 0.00 0.00 -0.01 17 6 0.03 -0.02 0.03 -0.01 0.05 0.03 0.01 0.00 0.00 18 6 -0.03 -0.04 -0.07 -0.03 0.01 0.03 -0.02 0.02 0.00 19 6 0.10 0.14 -0.14 -0.04 -0.04 0.05 -0.03 0.00 0.01 20 6 0.01 0.06 -0.01 -0.01 0.00 -0.04 -0.03 0.02 0.00 21 1 -0.05 -0.06 -0.01 0.10 0.01 -0.03 0.22 -0.09 0.02 22 1 0.14 0.14 -0.10 0.09 -0.08 0.11 0.23 -0.12 0.04 23 6 -0.09 -0.15 0.13 0.04 -0.03 0.00 0.05 0.00 -0.01 24 6 -0.01 0.05 0.09 -0.01 -0.06 -0.02 0.01 -0.02 -0.01 25 6 0.04 0.04 -0.01 0.03 -0.06 0.01 0.02 -0.02 0.02 26 6 0.01 0.05 0.04 0.00 0.03 -0.01 0.00 -0.01 0.00 27 6 -0.02 0.05 0.05 0.03 0.06 -0.01 -0.02 0.00 -0.02 28 6 -0.09 -0.05 0.05 -0.01 0.04 -0.03 -0.02 0.02 -0.02 29 6 0.04 -0.02 -0.14 -0.02 0.01 0.01 -0.03 0.02 0.00 30 6 0.03 -0.01 -0.11 -0.05 -0.02 -0.05 -0.03 0.03 0.00 31 1 0.10 -0.10 0.01 0.16 -0.12 0.03 0.17 -0.10 0.11 32 1 0.28 0.02 -0.05 0.24 -0.15 0.16 0.21 -0.18 0.15 33 1 0.04 -0.11 0.20 0.24 -0.19 0.07 0.21 -0.15 0.11 34 1 0.14 -0.01 0.04 0.21 -0.08 0.10 0.13 -0.12 0.10 35 1 -0.10 0.15 -0.04 -0.26 0.06 -0.09 -0.20 0.10 -0.09 36 1 -0.15 -0.12 0.12 -0.16 0.07 -0.05 -0.15 0.09 -0.07 37 1 0.05 0.06 -0.01 0.10 0.01 0.03 -0.22 0.09 0.02 38 1 -0.14 -0.14 -0.10 0.09 -0.08 -0.11 -0.23 0.12 0.04 39 1 -0.14 0.01 0.04 0.21 -0.08 -0.10 -0.13 0.12 0.10 40 1 -0.04 0.11 0.20 0.24 -0.19 -0.07 -0.21 0.15 0.11 41 1 -0.28 -0.02 -0.05 0.24 -0.15 -0.16 -0.21 0.18 0.15 42 1 -0.10 0.10 0.01 0.16 -0.12 -0.03 -0.17 0.10 0.11 40 41 42 B A A Frequencies -- 769.5099 788.4969 802.5835 Red. masses -- 2.0448 1.4714 2.6262 Frc consts -- 0.7134 0.5390 0.9967 IR Inten -- 36.7891 5.3945 0.0461 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 -0.01 -0.01 0.00 0.00 0.12 -0.07 -0.07 2 6 -0.01 0.05 -0.02 -0.02 0.01 0.01 -0.02 0.01 0.00 3 6 -0.04 0.03 0.04 -0.04 0.03 0.02 0.03 -0.03 -0.03 4 6 -0.02 -0.01 0.00 0.00 0.00 0.01 -0.05 0.05 0.03 5 6 -0.07 -0.01 0.02 -0.02 0.02 0.02 0.00 -0.02 0.01 6 6 0.06 -0.06 -0.04 0.06 -0.04 -0.04 -0.09 0.04 0.06 7 6 0.01 -0.04 0.03 -0.05 0.02 0.02 0.09 -0.04 -0.02 8 6 -0.02 0.02 0.04 0.00 0.00 0.00 -0.09 0.03 0.02 9 6 0.01 0.01 -0.01 -0.01 0.02 0.01 0.01 0.00 0.00 10 6 0.02 0.03 -0.01 0.00 0.00 0.00 -0.05 0.04 0.03 11 1 -0.02 0.06 0.02 0.04 -0.03 -0.03 0.10 -0.03 -0.01 12 1 0.01 0.01 0.00 0.10 -0.03 -0.03 0.27 -0.15 -0.06 13 6 0.05 0.04 0.04 0.04 -0.02 -0.01 0.04 -0.02 -0.02 14 6 -0.02 0.01 -0.05 0.04 -0.03 -0.01 0.02 -0.01 -0.01 15 6 0.05 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.01 16 6 -0.10 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.01 -0.04 -0.03 0.05 -0.02 0.02 -0.09 0.04 -0.02 18 6 -0.02 0.02 -0.04 0.00 0.00 0.00 0.09 -0.03 0.02 19 6 0.05 0.04 -0.04 -0.04 0.02 -0.01 -0.04 0.02 -0.02 20 6 -0.02 0.01 0.05 -0.04 0.03 -0.01 -0.02 0.01 -0.01 21 1 -0.12 0.00 0.04 0.34 -0.16 0.01 0.22 -0.12 0.01 22 1 0.02 0.02 -0.09 0.31 -0.13 0.05 0.15 -0.07 0.01 23 6 0.01 0.01 0.01 0.01 -0.02 0.01 -0.01 0.00 0.00 24 6 0.02 0.03 0.01 0.00 0.00 0.00 0.05 -0.04 0.03 25 6 -0.01 0.03 0.01 0.01 0.00 0.00 -0.12 0.07 -0.07 26 6 0.06 -0.06 0.04 -0.06 0.04 -0.04 0.09 -0.04 0.06 27 6 -0.07 -0.01 -0.02 0.02 -0.02 0.02 0.00 0.02 0.01 28 6 -0.02 -0.01 0.00 0.00 0.00 0.01 0.05 -0.05 0.03 29 6 -0.04 0.03 -0.04 0.04 -0.03 0.02 -0.03 0.03 -0.03 30 6 -0.01 0.05 0.02 0.02 -0.01 0.01 0.02 -0.01 0.00 31 1 0.25 -0.13 0.20 -0.20 0.12 -0.11 0.21 -0.13 0.10 32 1 0.27 -0.21 0.15 -0.21 0.15 -0.12 0.00 0.03 -0.02 33 1 0.25 -0.18 0.21 -0.18 0.13 -0.10 -0.14 0.09 -0.09 34 1 0.06 -0.12 0.07 -0.04 0.02 -0.02 -0.21 0.20 -0.18 35 1 -0.02 0.06 -0.02 -0.04 0.03 -0.03 -0.10 0.03 -0.01 36 1 0.01 0.01 0.00 -0.10 0.03 -0.03 -0.27 0.15 -0.06 37 1 -0.12 0.00 -0.04 -0.34 0.16 0.01 -0.22 0.12 0.01 38 1 0.02 0.02 0.09 -0.31 0.13 0.05 -0.15 0.07 0.01 39 1 0.06 -0.12 -0.07 0.04 -0.02 -0.02 0.21 -0.20 -0.18 40 1 0.25 -0.18 -0.21 0.18 -0.13 -0.10 0.14 -0.09 -0.09 41 1 0.27 -0.21 -0.15 0.21 -0.15 -0.12 0.00 -0.03 -0.02 42 1 0.25 -0.13 -0.20 0.20 -0.12 -0.11 -0.21 0.13 0.10 43 44 45 B B B Frequencies -- 814.5613 817.7205 832.2076 Red. masses -- 2.3320 3.4234 3.3963 Frc consts -- 0.9117 1.3487 1.3858 IR Inten -- 6.4529 7.4633 5.6630 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.03 0.05 0.08 -0.06 -0.04 0.01 0.00 0.00 2 6 -0.01 0.00 -0.04 -0.03 -0.01 -0.04 -0.02 0.01 -0.01 3 6 -0.04 0.03 -0.05 -0.01 0.00 -0.10 -0.04 0.02 -0.01 4 6 0.07 0.00 0.00 0.02 0.08 0.06 0.01 0.02 0.02 5 6 -0.01 -0.04 0.03 -0.01 -0.06 0.04 -0.02 0.00 0.02 6 6 0.04 -0.07 0.00 -0.08 -0.02 0.07 0.06 -0.07 -0.03 7 6 -0.06 -0.03 0.03 0.05 -0.08 -0.02 -0.15 0.03 0.07 8 6 0.01 -0.01 -0.03 -0.05 0.01 -0.02 0.10 -0.06 -0.05 9 6 0.06 0.05 0.01 0.04 0.09 0.04 -0.05 0.05 0.03 10 6 0.08 0.02 -0.02 -0.01 0.10 0.03 -0.01 0.04 0.01 11 1 -0.16 0.13 0.03 0.20 -0.05 -0.12 0.27 -0.11 -0.12 12 1 -0.27 0.18 0.16 0.31 -0.08 0.02 0.26 -0.13 -0.04 13 6 -0.05 -0.01 -0.01 0.00 -0.04 -0.02 -0.02 -0.02 -0.01 14 6 -0.03 0.02 0.08 0.00 0.02 0.11 0.08 -0.02 0.04 15 6 0.05 0.01 0.00 0.05 0.03 0.00 -0.17 0.09 0.00 16 6 0.00 -0.04 0.00 -0.13 -0.03 0.00 0.18 -0.04 0.00 17 6 -0.06 -0.03 -0.03 0.05 -0.08 0.02 -0.15 0.03 -0.07 18 6 0.01 -0.01 0.03 -0.05 0.01 0.02 0.10 -0.06 0.05 19 6 -0.05 -0.01 0.01 0.00 -0.04 0.02 -0.02 -0.02 0.01 20 6 -0.03 0.02 -0.08 0.00 0.02 -0.11 0.08 -0.02 -0.04 21 1 0.19 -0.07 -0.06 -0.03 0.05 -0.11 -0.04 0.05 -0.05 22 1 0.25 -0.13 0.09 -0.01 0.01 0.08 -0.31 0.14 0.01 23 6 0.06 0.05 -0.01 0.04 0.09 -0.04 -0.05 0.05 -0.03 24 6 0.08 0.02 0.02 -0.01 0.10 -0.03 -0.01 0.04 -0.01 25 6 -0.07 0.03 -0.05 0.08 -0.06 0.04 0.01 0.00 0.00 26 6 0.04 -0.07 0.00 -0.08 -0.02 -0.07 0.06 -0.07 0.03 27 6 -0.01 -0.04 -0.03 -0.01 -0.06 -0.04 -0.02 0.00 -0.02 28 6 0.07 0.00 0.00 0.02 0.08 -0.06 0.01 0.02 -0.02 29 6 -0.04 0.03 0.05 -0.01 0.00 0.10 -0.04 0.02 0.01 30 6 -0.01 0.00 0.04 -0.03 -0.01 0.04 -0.02 0.01 0.01 31 1 0.12 -0.07 0.08 -0.17 0.11 -0.09 0.10 -0.06 0.06 32 1 -0.10 -0.01 0.04 -0.09 -0.07 0.09 0.12 -0.12 0.11 33 1 -0.10 0.12 -0.12 0.20 -0.07 0.03 0.13 -0.08 0.05 34 1 -0.21 0.07 -0.08 0.11 -0.22 0.18 -0.03 -0.01 0.00 35 1 -0.16 0.13 -0.03 0.20 -0.05 0.12 0.27 -0.11 0.12 36 1 -0.27 0.18 -0.16 0.31 -0.08 -0.02 0.26 -0.13 0.04 37 1 0.19 -0.07 0.06 -0.03 0.05 0.11 -0.04 0.05 0.05 38 1 0.25 -0.13 -0.09 -0.01 0.01 -0.08 -0.31 0.14 -0.01 39 1 -0.21 0.07 0.08 0.11 -0.22 -0.18 -0.03 -0.01 0.00 40 1 -0.10 0.12 0.12 0.20 -0.07 -0.03 0.13 -0.08 -0.05 41 1 -0.10 -0.01 -0.04 -0.09 -0.07 -0.09 0.12 -0.12 -0.11 42 1 0.12 -0.07 -0.08 -0.17 0.11 0.09 0.10 -0.06 -0.06 46 47 48 A A B Frequencies -- 844.0533 846.2869 862.5036 Red. masses -- 1.6523 4.8316 1.6652 Frc consts -- 0.6935 2.0388 0.7298 IR Inten -- 7.3449 2.1621 71.9728 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.02 0.02 0.06 0.02 0.00 0.00 0.01 2 6 -0.01 0.00 0.00 -0.02 0.02 -0.06 -0.02 0.00 0.01 3 6 0.00 0.00 -0.01 -0.04 0.03 -0.09 -0.01 0.01 -0.02 4 6 0.03 -0.01 -0.01 0.04 0.02 0.00 0.03 0.00 0.00 5 6 0.01 -0.01 0.00 -0.08 -0.13 0.04 0.01 -0.03 0.00 6 6 -0.02 0.01 0.01 0.02 -0.12 0.08 -0.02 0.00 0.02 7 6 0.04 -0.01 -0.03 0.00 -0.09 0.12 0.02 -0.01 -0.01 8 6 -0.09 0.04 0.02 -0.01 -0.05 0.03 -0.08 0.03 0.01 9 6 0.07 -0.03 -0.02 -0.03 -0.06 -0.03 0.04 -0.02 -0.01 10 6 0.05 -0.02 -0.01 0.11 0.20 -0.04 0.04 0.01 -0.01 11 1 -0.34 0.18 0.13 0.15 0.26 0.09 -0.21 0.14 0.09 12 1 -0.29 0.15 0.10 -0.08 -0.17 0.17 -0.13 0.05 0.07 13 6 0.04 -0.02 -0.01 0.03 0.03 0.04 0.06 -0.04 -0.01 14 6 0.03 -0.01 0.01 -0.02 -0.02 -0.11 0.07 -0.03 0.01 15 6 0.00 0.00 0.01 0.00 0.00 -0.07 -0.08 0.04 0.00 16 6 0.00 0.00 -0.02 0.00 0.00 0.09 0.00 0.01 0.00 17 6 -0.04 0.01 -0.03 0.00 0.09 0.12 0.02 -0.01 0.01 18 6 0.09 -0.04 0.02 0.01 0.05 0.03 -0.08 0.03 -0.01 19 6 -0.04 0.02 -0.01 -0.03 -0.03 0.04 0.06 -0.04 0.01 20 6 -0.03 0.01 0.01 0.02 0.02 -0.11 0.07 -0.03 -0.01 21 1 0.28 -0.15 0.03 0.05 0.15 -0.12 -0.34 0.17 -0.03 22 1 0.12 -0.06 0.00 0.02 0.00 0.12 -0.37 0.18 -0.04 23 6 -0.07 0.03 -0.02 0.03 0.06 -0.03 0.04 -0.02 0.01 24 6 -0.05 0.02 -0.01 -0.11 -0.20 -0.04 0.04 0.01 0.01 25 6 0.02 -0.01 0.02 -0.02 -0.06 0.02 0.00 0.00 -0.01 26 6 0.02 -0.01 0.01 -0.02 0.12 0.08 -0.02 0.00 -0.02 27 6 -0.01 0.01 0.00 0.08 0.13 0.04 0.01 -0.03 0.00 28 6 -0.03 0.01 -0.01 -0.04 -0.02 0.00 0.03 0.00 0.00 29 6 0.00 0.00 -0.01 0.04 -0.03 -0.09 -0.01 0.01 0.02 30 6 0.01 0.00 0.00 0.02 -0.02 -0.06 -0.02 0.00 -0.01 31 1 -0.07 0.04 -0.03 0.00 -0.01 -0.08 0.11 -0.07 0.05 32 1 0.07 -0.04 0.02 0.10 0.04 -0.08 -0.01 -0.01 0.03 33 1 0.14 -0.11 0.10 0.01 -0.10 -0.03 -0.10 0.09 -0.08 34 1 0.08 -0.06 0.05 0.21 0.16 -0.10 -0.10 0.04 -0.04 35 1 0.34 -0.18 0.13 -0.15 -0.26 0.09 -0.21 0.14 -0.09 36 1 0.29 -0.15 0.10 0.08 0.17 0.17 -0.13 0.05 -0.07 37 1 -0.28 0.15 0.03 -0.05 -0.15 -0.12 -0.34 0.17 0.03 38 1 -0.12 0.06 0.00 -0.02 0.00 0.12 -0.37 0.18 0.04 39 1 -0.08 0.06 0.05 -0.21 -0.16 -0.10 -0.10 0.04 0.04 40 1 -0.14 0.11 0.10 -0.01 0.10 -0.03 -0.10 0.09 0.08 41 1 -0.07 0.04 0.02 -0.10 -0.04 -0.08 -0.01 -0.01 -0.03 42 1 0.07 -0.04 -0.03 0.00 0.01 -0.08 0.11 -0.07 -0.05 49 50 51 B A A Frequencies -- 885.5273 887.8493 915.4258 Red. masses -- 1.5629 1.5499 5.8347 Frc consts -- 0.7221 0.7198 2.8808 IR Inten -- 12.4511 0.7933 0.1129 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.03 -0.03 0.06 -0.03 -0.03 -0.01 0.04 -0.04 2 6 -0.06 0.04 0.03 -0.06 0.04 0.03 0.05 0.13 -0.06 3 6 -0.02 0.02 0.01 -0.03 0.02 0.01 0.05 -0.04 0.12 4 6 0.03 -0.03 -0.02 0.03 -0.03 -0.02 -0.12 -0.11 -0.09 5 6 0.04 -0.03 -0.03 0.04 -0.04 -0.03 0.01 0.07 -0.06 6 6 -0.04 0.03 0.03 -0.04 0.03 0.03 0.04 0.02 0.07 7 6 0.02 0.00 -0.01 0.02 0.00 -0.01 0.07 -0.03 0.17 8 6 0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 0.06 0.03 9 6 -0.02 0.01 0.01 -0.02 0.00 0.00 0.00 -0.03 -0.01 10 6 -0.03 0.01 0.01 -0.02 0.02 0.01 -0.04 -0.09 0.01 11 1 0.08 -0.05 -0.03 0.07 -0.03 -0.02 -0.08 -0.04 0.10 12 1 0.17 -0.08 -0.05 0.16 -0.09 -0.04 -0.03 0.05 -0.09 13 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.02 -0.08 -0.09 14 6 -0.02 0.01 0.00 -0.01 0.01 0.00 -0.05 -0.04 -0.16 15 6 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.04 16 6 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.22 17 6 0.02 0.00 0.01 -0.02 0.00 -0.01 -0.07 0.03 0.17 18 6 0.01 0.00 0.00 0.00 0.01 0.00 0.01 -0.06 0.03 19 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.08 -0.09 20 6 -0.02 0.01 0.00 0.01 -0.01 0.00 0.05 0.04 -0.16 21 1 0.09 -0.04 0.00 -0.06 0.02 0.00 -0.10 0.02 -0.17 22 1 0.07 -0.03 0.01 0.00 0.00 -0.01 0.24 0.10 0.13 23 6 -0.02 0.01 -0.01 0.02 0.00 0.00 0.00 0.03 -0.01 24 6 -0.03 0.01 -0.01 0.02 -0.02 0.01 0.04 0.09 0.01 25 6 0.06 -0.03 0.03 -0.06 0.03 -0.03 0.01 -0.04 -0.04 26 6 -0.04 0.03 -0.03 0.04 -0.03 0.03 -0.04 -0.02 0.07 27 6 0.04 -0.03 0.03 -0.04 0.04 -0.03 -0.01 -0.07 -0.06 28 6 0.03 -0.03 0.02 -0.03 0.03 -0.02 0.12 0.11 -0.09 29 6 -0.02 0.02 -0.01 0.03 -0.02 0.01 -0.05 0.04 0.12 30 6 -0.06 0.04 -0.03 0.06 -0.04 0.03 -0.05 -0.13 -0.06 31 1 0.30 -0.18 0.17 -0.32 0.19 -0.17 0.03 -0.10 -0.18 32 1 0.20 -0.12 0.11 -0.18 0.11 -0.11 -0.07 -0.01 0.12 33 1 -0.22 0.15 -0.13 0.24 -0.18 0.15 0.20 0.01 -0.11 34 1 -0.22 0.17 -0.16 0.22 -0.16 0.15 -0.07 -0.09 0.03 35 1 0.08 -0.05 0.03 -0.07 0.03 -0.02 0.08 0.04 0.10 36 1 0.17 -0.08 0.05 -0.16 0.09 -0.04 0.03 -0.05 -0.09 37 1 0.09 -0.04 0.00 0.06 -0.02 0.00 0.10 -0.02 -0.17 38 1 0.07 -0.03 -0.01 0.00 0.00 -0.01 -0.24 -0.10 0.13 39 1 -0.22 0.17 0.16 -0.22 0.16 0.15 0.07 0.09 0.03 40 1 -0.22 0.15 0.13 -0.24 0.18 0.15 -0.20 -0.01 -0.11 41 1 0.20 -0.12 -0.11 0.18 -0.11 -0.11 0.07 0.01 0.12 42 1 0.30 -0.18 -0.17 0.32 -0.19 -0.17 -0.03 0.10 -0.18 52 53 54 B A B Frequencies -- 929.4228 949.1800 955.3881 Red. masses -- 4.4023 1.2886 1.3073 Frc consts -- 2.2406 0.6840 0.7031 IR Inten -- 2.7721 0.0544 2.8898 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.03 -0.08 0.04 -0.01 -0.01 0.01 -0.04 0.03 0.02 3 6 -0.03 0.03 -0.09 0.01 -0.01 -0.02 0.05 -0.03 -0.02 4 6 0.05 0.06 0.02 0.01 0.01 0.01 0.01 -0.01 -0.01 5 6 -0.06 -0.11 0.05 -0.01 0.00 0.01 -0.03 0.03 0.02 6 6 0.01 -0.04 0.01 0.00 0.00 -0.01 0.01 0.00 -0.01 7 6 0.05 0.12 -0.01 0.00 0.01 -0.01 -0.01 -0.01 0.01 8 6 0.02 -0.03 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 9 6 -0.11 -0.15 -0.03 -0.02 0.01 0.01 -0.03 0.03 0.01 10 6 0.07 0.12 -0.02 0.03 -0.01 -0.01 0.03 -0.03 -0.01 11 1 0.13 0.22 0.20 -0.20 0.11 0.08 -0.23 0.11 0.08 12 1 0.01 -0.33 0.07 0.17 -0.08 -0.05 0.25 -0.10 -0.09 13 6 0.00 0.01 0.01 0.06 -0.03 0.00 0.02 -0.01 0.00 14 6 -0.05 0.00 -0.08 -0.05 0.03 0.01 -0.02 0.02 0.01 15 6 0.04 -0.04 0.00 0.00 0.00 0.00 0.01 0.00 0.00 16 6 0.03 0.20 0.00 0.00 0.00 -0.01 0.00 -0.02 0.00 17 6 0.05 0.12 0.01 0.00 -0.01 -0.01 -0.01 -0.01 -0.01 18 6 0.02 -0.03 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.01 -0.01 -0.06 0.03 0.00 0.02 -0.01 0.00 20 6 -0.05 0.00 0.08 0.05 -0.03 0.01 -0.02 0.02 -0.01 21 1 0.16 -0.08 0.09 -0.37 0.17 -0.01 0.16 -0.07 0.00 22 1 -0.01 -0.01 -0.04 0.40 -0.19 0.05 -0.12 0.06 -0.01 23 6 -0.11 -0.15 0.03 0.02 -0.01 0.01 -0.03 0.03 -0.01 24 6 0.07 0.12 0.02 -0.03 0.01 -0.01 0.03 -0.03 0.01 25 6 0.03 0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.01 -0.04 -0.01 0.00 0.00 -0.01 0.01 0.00 0.01 27 6 -0.06 -0.11 -0.05 0.01 0.00 0.01 -0.03 0.03 -0.02 28 6 0.05 0.06 -0.02 -0.01 -0.01 0.01 0.01 -0.01 0.01 29 6 -0.03 0.03 0.09 -0.01 0.01 -0.02 0.05 -0.03 0.02 30 6 -0.03 -0.08 -0.04 0.01 0.01 0.01 -0.04 0.03 -0.02 31 1 0.03 -0.07 -0.09 -0.06 0.05 -0.02 0.23 -0.14 0.14 32 1 -0.04 0.07 0.08 0.10 -0.06 0.05 -0.26 0.17 -0.16 33 1 0.07 0.07 0.03 -0.01 -0.01 0.01 -0.06 0.04 -0.04 34 1 -0.11 -0.17 0.09 -0.05 0.05 -0.04 0.18 -0.13 0.12 35 1 0.13 0.22 -0.20 0.20 -0.11 0.08 -0.23 0.11 -0.08 36 1 0.01 -0.33 -0.07 -0.17 0.08 -0.05 0.25 -0.10 0.09 37 1 0.16 -0.08 -0.09 0.37 -0.17 -0.01 0.16 -0.07 0.00 38 1 -0.01 -0.01 0.04 -0.40 0.19 0.05 -0.12 0.06 0.01 39 1 -0.11 -0.17 -0.09 0.05 -0.05 -0.04 0.18 -0.13 -0.12 40 1 0.07 0.07 -0.03 0.01 0.01 0.01 -0.06 0.04 0.04 41 1 -0.04 0.07 -0.08 -0.10 0.06 0.05 -0.26 0.17 0.16 42 1 0.03 -0.07 0.09 0.06 -0.05 -0.02 0.23 -0.14 -0.14 55 56 57 A B A Frequencies -- 958.5586 961.8042 970.8988 Red. masses -- 1.3178 1.3366 1.3235 Frc consts -- 0.7134 0.7285 0.7351 IR Inten -- 0.0143 1.5517 1.5244 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.01 0.01 2 6 -0.04 0.03 0.02 0.04 -0.01 -0.02 0.03 -0.01 -0.02 3 6 0.05 -0.04 -0.02 -0.03 0.02 0.02 -0.02 0.01 0.01 4 6 0.01 -0.01 -0.01 -0.02 0.00 0.00 -0.02 0.01 0.00 5 6 -0.03 0.03 0.02 0.03 -0.02 -0.02 0.02 -0.02 -0.01 6 6 0.01 -0.01 -0.01 0.00 0.00 0.01 -0.01 0.01 0.01 7 6 0.00 0.00 0.01 0.00 0.00 0.01 0.01 0.00 0.00 8 6 0.01 0.00 0.00 -0.01 0.01 0.00 0.01 0.00 0.00 9 6 -0.03 0.02 0.01 -0.01 0.02 0.01 -0.06 0.03 0.02 10 6 0.01 -0.01 0.00 0.03 -0.02 -0.01 0.06 -0.03 -0.02 11 1 -0.11 0.05 0.05 -0.19 0.09 0.06 -0.34 0.19 0.15 12 1 0.17 -0.08 -0.06 0.12 -0.05 -0.04 0.34 -0.17 -0.11 13 6 -0.03 0.02 0.00 0.05 -0.03 -0.01 -0.03 0.01 0.00 14 6 0.02 -0.01 -0.01 -0.05 0.03 0.01 0.02 -0.01 0.00 15 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 18 6 -0.01 0.00 0.00 -0.01 0.01 0.00 -0.01 0.00 0.00 19 6 0.03 -0.02 0.00 0.05 -0.03 0.01 0.03 -0.01 0.00 20 6 -0.02 0.01 -0.01 -0.05 0.03 -0.01 -0.02 0.01 0.00 21 1 0.16 -0.07 0.00 0.35 -0.14 0.01 0.11 -0.06 0.00 22 1 -0.19 0.09 -0.03 -0.31 0.14 -0.03 -0.15 0.08 -0.03 23 6 0.03 -0.02 0.01 -0.01 0.02 -0.01 0.06 -0.03 0.02 24 6 -0.01 0.01 0.00 0.03 -0.02 0.01 -0.06 0.03 -0.02 25 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 -0.01 0.01 26 6 -0.01 0.01 -0.01 0.00 0.00 -0.01 0.01 -0.01 0.01 27 6 0.03 -0.03 0.02 0.03 -0.02 0.02 -0.02 0.02 -0.01 28 6 -0.01 0.01 -0.01 -0.02 0.00 0.00 0.02 -0.01 0.00 29 6 -0.05 0.04 -0.02 -0.03 0.02 -0.02 0.02 -0.01 0.01 30 6 0.04 -0.03 0.02 0.04 -0.01 0.02 -0.03 0.01 -0.02 31 1 -0.26 0.16 -0.16 -0.18 0.12 -0.10 0.14 -0.09 0.08 32 1 0.28 -0.19 0.18 0.16 -0.11 0.09 -0.10 0.07 -0.06 33 1 0.06 -0.05 0.04 0.06 -0.06 0.05 -0.07 0.05 -0.05 34 1 -0.20 0.15 -0.14 -0.14 0.12 -0.11 0.14 -0.11 0.10 35 1 0.11 -0.05 0.05 -0.19 0.09 -0.06 0.34 -0.19 0.15 36 1 -0.17 0.08 -0.06 0.12 -0.05 0.04 -0.34 0.17 -0.11 37 1 -0.16 0.07 0.00 0.35 -0.14 -0.01 -0.11 0.06 0.00 38 1 0.19 -0.09 -0.03 -0.31 0.14 0.03 0.15 -0.08 -0.03 39 1 0.20 -0.15 -0.14 -0.14 0.12 0.11 -0.14 0.11 0.10 40 1 -0.06 0.05 0.04 0.06 -0.06 -0.05 0.07 -0.05 -0.05 41 1 -0.28 0.19 0.18 0.16 -0.11 -0.09 0.10 -0.07 -0.06 42 1 0.26 -0.16 -0.16 -0.18 0.12 0.10 -0.14 0.09 0.08 58 59 60 B B A Frequencies -- 972.5009 991.0590 991.3563 Red. masses -- 1.3368 1.2639 1.2703 Frc consts -- 0.7449 0.7314 0.7355 IR Inten -- 0.0696 0.3843 0.0480 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.02 0.01 0.01 -0.02 0.01 0.01 -0.02 0.02 0.01 3 6 0.01 -0.01 0.00 0.04 -0.02 -0.03 0.03 -0.02 -0.03 4 6 0.01 -0.01 -0.01 -0.05 0.03 0.03 -0.06 0.03 0.03 5 6 -0.02 0.02 0.01 0.04 -0.03 -0.02 0.04 -0.04 -0.02 6 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.01 7 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 8 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.05 -0.03 -0.02 0.01 -0.01 0.00 0.01 -0.01 0.00 10 6 -0.05 0.03 0.02 -0.01 0.01 0.00 -0.01 0.01 0.00 11 1 0.30 -0.16 -0.12 0.06 -0.03 -0.03 0.05 -0.02 -0.02 12 1 -0.31 0.15 0.10 -0.06 0.03 0.02 -0.05 0.02 0.02 13 6 0.05 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.04 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 -0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 18 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.05 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 -0.04 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.26 -0.11 0.01 0.01 0.00 0.00 -0.01 0.00 0.00 22 1 -0.27 0.12 -0.04 -0.02 0.01 0.00 0.01 0.00 0.00 23 6 0.05 -0.03 0.02 0.01 -0.01 0.00 -0.01 0.01 0.00 24 6 -0.05 0.03 -0.02 -0.01 0.01 0.00 0.01 -0.01 0.00 25 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.01 27 6 -0.02 0.02 -0.01 0.04 -0.03 0.02 -0.04 0.04 -0.02 28 6 0.01 -0.01 0.01 -0.05 0.03 -0.03 0.06 -0.03 0.03 29 6 0.01 -0.01 0.00 0.04 -0.02 0.03 -0.03 0.02 -0.03 30 6 -0.02 0.01 -0.01 -0.02 0.01 -0.01 0.02 -0.02 0.01 31 1 0.08 -0.05 0.05 0.16 -0.09 0.08 -0.16 0.09 -0.08 32 1 -0.04 0.03 -0.03 -0.23 0.17 -0.13 0.22 -0.16 0.13 33 1 -0.08 0.05 -0.05 0.31 -0.23 0.20 -0.30 0.23 -0.20 34 1 0.11 -0.09 0.08 -0.26 0.21 -0.20 0.28 -0.22 0.21 35 1 0.30 -0.16 0.12 0.06 -0.03 0.03 -0.05 0.02 -0.02 36 1 -0.31 0.15 -0.10 -0.06 0.03 -0.02 0.05 -0.02 0.02 37 1 0.26 -0.11 -0.01 0.01 0.00 0.00 0.01 0.00 0.00 38 1 -0.27 0.12 0.04 -0.02 0.01 0.00 -0.01 0.00 0.00 39 1 0.11 -0.09 -0.08 -0.26 0.21 0.20 -0.28 0.22 0.21 40 1 -0.08 0.05 0.05 0.31 -0.23 -0.20 0.30 -0.23 -0.20 41 1 -0.04 0.03 0.03 -0.23 0.17 0.13 -0.22 0.16 0.13 42 1 0.08 -0.05 -0.05 0.16 -0.09 -0.08 0.16 -0.09 -0.08 61 62 63 B A B Frequencies -- 999.5692 1060.1360 1072.1259 Red. masses -- 5.4700 3.1631 2.2190 Frc consts -- 3.2201 2.0945 1.5028 IR Inten -- 0.1667 0.7658 3.4111 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.02 0.02 0.02 -0.01 0.01 -0.03 2 6 0.04 0.12 -0.07 0.02 0.01 0.03 -0.04 -0.05 -0.02 3 6 0.02 0.00 0.02 -0.01 0.08 -0.12 0.01 -0.08 0.12 4 6 -0.12 -0.10 -0.09 -0.07 -0.08 -0.02 0.07 0.11 0.00 5 6 -0.02 -0.01 -0.01 -0.03 -0.09 0.08 -0.01 0.04 -0.07 6 6 0.08 -0.05 0.17 0.06 0.04 0.01 -0.01 -0.03 0.01 7 6 0.10 0.04 0.21 0.04 0.14 0.02 0.02 0.00 0.04 8 6 0.01 0.04 0.01 0.03 0.05 0.02 0.01 0.01 0.01 9 6 -0.04 -0.06 -0.02 -0.05 -0.08 -0.03 0.00 -0.01 0.01 10 6 0.00 0.00 0.00 -0.01 0.00 0.01 0.01 0.01 0.01 11 1 0.09 0.05 0.14 0.11 0.04 0.16 0.04 0.03 0.06 12 1 -0.05 -0.09 0.01 -0.05 -0.05 -0.07 -0.01 -0.01 0.01 13 6 -0.07 -0.09 -0.14 -0.03 -0.04 -0.05 -0.01 -0.01 -0.02 14 6 0.03 0.02 0.07 0.01 0.01 0.02 0.00 0.00 0.00 15 6 0.01 0.03 0.00 0.00 0.00 0.01 0.00 0.01 0.00 16 6 -0.05 0.07 0.00 0.00 0.00 -0.05 -0.01 0.02 0.00 17 6 0.10 0.04 -0.21 -0.04 -0.14 0.02 0.02 0.00 -0.04 18 6 0.01 0.04 -0.01 -0.03 -0.05 0.02 0.01 0.01 -0.01 19 6 -0.07 -0.09 0.14 0.03 0.04 -0.05 -0.01 -0.01 0.02 20 6 0.03 0.02 -0.07 -0.01 -0.01 0.02 0.00 0.00 0.00 21 1 0.04 0.32 -0.08 -0.07 -0.19 0.03 0.02 0.05 -0.01 22 1 -0.02 -0.06 0.26 0.02 0.04 -0.07 -0.01 -0.01 0.03 23 6 -0.04 -0.06 0.02 0.05 0.08 -0.03 0.00 -0.01 -0.01 24 6 0.00 0.00 0.00 0.01 0.00 0.01 0.01 0.01 -0.01 25 6 0.00 0.01 0.00 -0.02 -0.02 0.02 -0.01 0.01 0.03 26 6 0.08 -0.05 -0.17 -0.06 -0.04 0.01 -0.01 -0.03 -0.01 27 6 -0.02 -0.01 0.01 0.03 0.09 0.08 -0.01 0.04 0.07 28 6 -0.12 -0.10 0.09 0.07 0.08 -0.02 0.07 0.11 0.00 29 6 0.02 0.00 -0.02 0.01 -0.08 -0.12 0.01 -0.08 -0.12 30 6 0.04 0.12 0.07 -0.02 -0.01 0.03 -0.04 -0.05 0.02 31 1 0.02 0.12 0.11 -0.15 -0.06 0.23 -0.21 -0.12 0.27 32 1 0.03 0.06 -0.02 -0.14 -0.30 -0.12 -0.09 -0.25 -0.13 33 1 -0.15 -0.05 0.12 0.09 0.11 0.02 0.09 0.23 0.17 34 1 0.01 -0.06 0.06 -0.16 0.13 0.18 -0.24 0.04 0.26 35 1 0.09 0.05 -0.14 -0.11 -0.04 0.16 0.04 0.03 -0.06 36 1 -0.05 -0.09 -0.01 0.05 0.05 -0.07 -0.01 -0.01 -0.01 37 1 0.04 0.32 0.08 0.07 0.19 0.03 0.02 0.05 0.01 38 1 -0.02 -0.06 -0.26 -0.02 -0.04 -0.07 -0.01 -0.01 -0.03 39 1 0.01 -0.06 -0.06 0.16 -0.13 0.18 -0.24 0.04 -0.26 40 1 -0.15 -0.05 -0.12 -0.09 -0.11 0.02 0.09 0.23 -0.17 41 1 0.03 0.06 0.02 0.14 0.30 -0.12 -0.09 -0.25 0.13 42 1 0.02 0.12 -0.11 0.15 0.06 0.23 -0.21 -0.12 -0.27 64 65 66 A A B Frequencies -- 1075.4531 1117.8394 1144.1689 Red. masses -- 2.7031 3.1700 2.0360 Frc consts -- 1.8420 2.3338 1.5704 IR Inten -- 1.2500 0.5578 1.8215 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 0.04 0.00 0.03 -0.03 -0.01 -0.06 0.04 2 6 0.06 0.11 -0.03 0.00 -0.06 0.06 0.04 0.09 -0.03 3 6 -0.01 0.04 -0.07 -0.01 0.03 -0.05 -0.01 -0.03 0.01 4 6 -0.08 -0.11 0.00 0.02 0.01 0.03 -0.01 -0.03 0.01 5 6 0.03 0.03 0.03 0.01 -0.03 0.04 0.02 0.08 -0.06 6 6 0.00 -0.02 0.03 -0.06 0.06 -0.14 -0.03 -0.07 0.03 7 6 -0.04 -0.11 -0.02 -0.02 -0.06 -0.06 0.00 0.00 -0.03 8 6 -0.03 -0.06 -0.03 0.00 -0.01 0.00 -0.01 -0.02 -0.02 9 6 0.03 0.07 0.01 0.01 0.02 0.00 0.00 -0.01 0.01 10 6 0.00 0.01 -0.02 -0.01 -0.02 0.01 0.02 0.05 -0.02 11 1 -0.14 -0.06 -0.23 -0.01 -0.03 -0.01 -0.07 0.00 -0.17 12 1 0.05 0.01 0.08 0.00 0.07 -0.07 0.00 -0.18 0.24 13 6 0.03 0.04 0.04 0.01 0.02 0.05 0.01 0.02 0.03 14 6 0.00 0.00 0.03 -0.01 -0.03 -0.12 -0.01 -0.02 -0.02 15 6 0.00 0.00 -0.05 0.00 0.00 0.11 0.01 0.02 0.00 16 6 0.00 0.00 -0.02 0.00 0.00 0.20 0.02 0.10 0.00 17 6 0.04 0.11 -0.02 0.02 0.06 -0.06 0.00 0.00 0.03 18 6 0.03 0.06 -0.03 0.00 0.01 0.00 -0.01 -0.02 0.02 19 6 -0.03 -0.04 0.04 -0.01 -0.02 0.05 0.01 0.02 -0.03 20 6 0.00 0.00 0.03 0.01 0.03 -0.12 -0.01 -0.02 0.02 21 1 0.07 0.20 0.03 0.03 0.03 -0.13 -0.07 -0.17 0.03 22 1 -0.03 -0.12 -0.07 0.01 0.19 0.40 0.02 0.02 -0.03 23 6 -0.03 -0.07 0.01 -0.01 -0.02 0.00 0.00 -0.01 -0.01 24 6 0.00 -0.01 -0.02 0.01 0.02 0.01 0.02 0.05 0.02 25 6 0.00 0.04 0.04 0.00 -0.03 -0.03 -0.01 -0.06 -0.04 26 6 0.00 0.02 0.03 0.06 -0.06 -0.14 -0.03 -0.07 -0.03 27 6 -0.03 -0.03 0.03 -0.01 0.03 0.04 0.02 0.08 0.06 28 6 0.08 0.11 0.00 -0.02 -0.01 0.03 -0.01 -0.03 -0.01 29 6 0.01 -0.04 -0.07 0.01 -0.03 -0.05 -0.01 -0.03 -0.01 30 6 -0.06 -0.11 -0.03 0.00 0.06 0.06 0.04 0.09 0.03 31 1 -0.18 -0.16 0.15 -0.07 0.03 0.17 0.13 0.12 -0.09 32 1 0.01 -0.06 -0.07 -0.08 -0.16 -0.05 -0.22 -0.32 -0.01 33 1 0.09 0.26 0.20 -0.02 0.02 0.06 0.00 -0.19 -0.21 34 1 -0.19 -0.04 0.17 -0.18 -0.01 0.26 -0.06 0.08 0.12 35 1 0.14 0.06 -0.23 0.01 0.03 -0.01 -0.07 0.00 0.17 36 1 -0.05 -0.01 0.08 0.00 -0.07 -0.07 0.00 -0.18 -0.24 37 1 -0.07 -0.20 0.03 -0.03 -0.03 -0.13 -0.07 -0.17 -0.03 38 1 0.03 0.12 -0.07 -0.01 -0.19 0.40 0.02 0.02 0.03 39 1 0.19 0.04 0.17 0.18 0.01 0.26 -0.06 0.08 -0.12 40 1 -0.09 -0.26 0.20 0.02 -0.02 0.06 0.00 -0.19 0.21 41 1 -0.01 0.06 -0.07 0.08 0.16 -0.05 -0.22 -0.32 0.01 42 1 0.18 0.16 0.15 0.07 -0.03 0.17 0.13 0.12 0.09 67 68 69 A B B Frequencies -- 1173.0785 1181.2362 1188.9370 Red. masses -- 1.4525 1.4112 1.2549 Frc consts -- 1.1777 1.1601 1.0451 IR Inten -- 4.5425 0.2637 3.4061 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.03 0.02 0.01 0.02 -0.02 -0.02 -0.02 2 6 -0.04 -0.05 -0.01 -0.02 -0.01 -0.03 -0.02 -0.01 -0.02 3 6 0.02 0.03 0.01 0.02 0.03 0.01 0.01 0.01 0.01 4 6 -0.01 0.01 -0.02 0.00 -0.01 0.02 -0.01 0.01 -0.02 5 6 0.00 -0.04 0.05 -0.01 0.00 -0.01 0.01 -0.01 0.03 6 6 0.03 0.03 0.01 0.02 0.00 0.03 0.02 0.02 0.02 7 6 0.00 -0.03 0.03 -0.01 0.03 -0.04 0.01 0.01 0.02 8 6 -0.02 -0.03 0.00 -0.01 0.02 -0.05 -0.01 -0.04 0.00 9 6 0.02 0.03 0.02 0.00 -0.02 0.03 0.02 0.02 0.03 10 6 -0.01 -0.02 0.00 -0.01 -0.01 -0.03 0.00 0.01 -0.02 11 1 -0.06 -0.05 -0.07 -0.13 -0.07 -0.21 -0.13 -0.06 -0.23 12 1 0.02 0.06 -0.02 0.01 -0.19 0.24 0.00 -0.12 0.21 13 6 0.01 0.01 -0.01 0.00 -0.01 0.04 0.01 0.03 -0.01 14 6 0.00 -0.01 0.02 0.02 0.03 0.00 -0.01 -0.02 0.00 15 6 0.00 0.00 -0.04 -0.01 -0.05 0.00 0.00 0.01 0.00 16 6 0.00 0.00 0.02 0.00 -0.04 0.00 0.01 0.04 0.00 17 6 0.00 0.03 0.03 -0.01 0.03 0.04 0.01 0.01 -0.02 18 6 0.02 0.03 0.00 -0.01 0.02 0.05 -0.01 -0.04 0.00 19 6 -0.01 -0.01 -0.01 0.00 -0.01 -0.04 0.01 0.03 0.01 20 6 0.00 0.01 0.02 0.02 0.03 0.00 -0.01 -0.02 0.00 21 1 0.10 0.21 0.01 0.07 0.22 -0.01 -0.14 -0.32 0.01 22 1 -0.03 -0.15 -0.25 0.00 -0.13 -0.22 0.04 0.18 0.26 23 6 -0.02 -0.03 0.02 0.00 -0.02 -0.03 0.02 0.02 -0.03 24 6 0.01 0.02 0.00 -0.01 -0.01 0.03 0.00 0.01 0.02 25 6 0.00 -0.02 -0.03 0.02 0.01 -0.02 -0.02 -0.02 0.02 26 6 -0.03 -0.03 0.01 0.02 0.00 -0.03 0.02 0.02 -0.02 27 6 0.00 0.04 0.05 -0.01 0.00 0.01 0.01 -0.01 -0.03 28 6 0.01 -0.01 -0.02 0.00 -0.01 -0.02 -0.01 0.01 0.02 29 6 -0.02 -0.03 0.01 0.02 0.03 -0.01 0.01 0.01 -0.01 30 6 0.04 0.05 -0.01 -0.02 -0.01 0.03 -0.02 -0.01 0.02 31 1 0.18 0.10 -0.20 -0.17 -0.05 0.23 -0.10 -0.04 0.13 32 1 -0.22 -0.30 0.01 0.16 0.22 -0.01 0.11 0.14 -0.01 33 1 0.01 -0.17 -0.22 0.01 -0.10 -0.11 -0.02 0.13 0.18 34 1 -0.08 0.03 0.14 -0.08 -0.02 0.10 0.09 0.00 -0.11 35 1 0.06 0.05 -0.07 -0.13 -0.07 0.21 -0.13 -0.06 0.23 36 1 -0.02 -0.06 -0.02 0.01 -0.19 -0.24 0.00 -0.12 -0.21 37 1 -0.10 -0.21 0.01 0.07 0.22 0.01 -0.14 -0.32 -0.01 38 1 0.03 0.15 -0.25 0.00 -0.13 0.22 0.04 0.18 -0.26 39 1 0.08 -0.03 0.14 -0.08 -0.02 -0.10 0.09 0.00 0.11 40 1 -0.01 0.17 -0.22 0.01 -0.10 0.11 -0.02 0.13 -0.18 41 1 0.22 0.30 0.01 0.16 0.22 0.01 0.11 0.14 0.01 42 1 -0.18 -0.10 -0.20 -0.17 -0.05 -0.23 -0.10 -0.04 -0.13 70 71 72 A B A Frequencies -- 1191.6854 1195.8087 1196.2808 Red. masses -- 1.1682 1.2601 1.2098 Frc consts -- 0.9774 1.0617 1.0200 IR Inten -- 0.1792 1.7022 0.4765 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 -0.02 -0.02 -0.01 0.02 0.03 0.01 2 6 -0.02 0.00 -0.03 0.00 -0.01 0.01 0.00 0.00 0.00 3 6 0.02 0.03 0.01 -0.01 -0.01 0.00 0.00 0.01 0.00 4 6 0.00 -0.01 0.02 0.00 0.01 -0.02 0.01 -0.01 0.03 5 6 -0.01 0.00 -0.01 0.01 -0.01 0.02 -0.01 0.01 -0.02 6 6 0.01 -0.01 0.02 0.00 0.03 -0.03 -0.01 -0.03 0.01 7 6 -0.01 0.01 -0.02 0.00 -0.01 0.02 -0.01 -0.02 -0.02 8 6 0.00 0.01 -0.01 0.00 -0.03 0.04 0.00 0.03 -0.02 9 6 0.00 -0.01 0.03 0.01 0.01 0.02 -0.01 0.00 -0.03 10 6 -0.01 0.00 -0.03 0.00 0.02 -0.02 0.00 -0.02 0.03 11 1 -0.12 -0.06 -0.22 -0.10 -0.04 -0.20 0.14 0.06 0.27 12 1 0.01 -0.17 0.22 0.00 -0.10 0.17 0.01 0.18 -0.28 13 6 0.00 -0.01 0.01 -0.02 -0.03 0.00 0.01 0.01 0.00 14 6 0.01 0.01 -0.01 0.01 0.02 -0.03 0.00 -0.01 0.01 15 6 0.00 0.00 0.01 0.01 0.03 0.00 0.00 0.00 -0.01 16 6 0.00 0.00 -0.02 0.00 0.01 0.00 0.00 0.00 0.03 17 6 0.01 -0.01 -0.02 0.00 -0.01 -0.02 0.01 0.02 -0.02 18 6 0.00 -0.01 -0.01 0.00 -0.03 -0.04 0.00 -0.03 -0.02 19 6 0.00 0.01 0.01 -0.02 -0.03 0.00 -0.01 -0.01 0.00 20 6 -0.01 -0.01 -0.01 0.01 0.02 0.03 0.00 0.01 0.01 21 1 -0.08 -0.17 -0.01 0.13 0.28 0.02 0.07 0.15 0.01 22 1 0.03 0.12 0.20 -0.04 -0.15 -0.21 -0.01 -0.05 -0.06 23 6 0.00 0.01 0.03 0.01 0.01 -0.02 0.01 0.00 -0.03 24 6 0.01 0.00 -0.03 0.00 0.02 0.02 0.00 0.02 0.03 25 6 -0.01 0.00 0.01 -0.02 -0.02 0.01 -0.02 -0.03 0.01 26 6 -0.01 0.01 0.02 0.00 0.03 0.03 0.01 0.03 0.01 27 6 0.01 0.00 -0.01 0.01 -0.01 -0.02 0.01 -0.01 -0.02 28 6 0.00 0.01 0.02 0.00 0.01 0.02 -0.01 0.01 0.03 29 6 -0.02 -0.03 0.01 -0.01 -0.01 0.00 0.00 -0.01 0.00 30 6 0.02 0.00 -0.03 0.00 -0.01 -0.01 0.00 0.00 0.00 31 1 0.17 0.05 -0.23 0.10 0.03 -0.14 0.08 0.03 -0.11 32 1 -0.19 -0.26 0.01 -0.11 -0.16 0.00 -0.12 -0.18 0.00 33 1 -0.01 0.14 0.17 -0.02 0.20 0.25 -0.02 0.23 0.29 34 1 0.08 0.02 -0.11 0.16 0.02 -0.19 0.15 0.02 -0.18 35 1 0.12 0.06 -0.22 -0.10 -0.04 0.20 -0.14 -0.06 0.27 36 1 -0.01 0.17 0.22 0.00 -0.10 -0.17 -0.01 -0.18 -0.28 37 1 0.08 0.17 -0.01 0.13 0.28 -0.02 -0.07 -0.15 0.01 38 1 -0.03 -0.12 0.20 -0.04 -0.15 0.21 0.01 0.05 -0.06 39 1 -0.08 -0.02 -0.11 0.16 0.02 0.19 -0.15 -0.02 -0.18 40 1 0.01 -0.14 0.17 -0.02 0.20 -0.25 0.02 -0.23 0.29 41 1 0.19 0.26 0.01 -0.11 -0.16 0.00 0.12 0.18 0.00 42 1 -0.17 -0.05 -0.23 0.10 0.03 0.14 -0.08 -0.03 -0.11 73 74 75 B A B Frequencies -- 1215.8867 1221.4690 1241.8024 Red. masses -- 2.4663 1.8227 1.8959 Frc consts -- 2.1482 1.6023 1.7225 IR Inten -- 1.5393 3.0447 1.4997 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.02 -0.05 -0.01 -0.02 0.00 0.05 0.02 0.07 2 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.03 3 6 0.02 0.01 0.02 0.00 0.00 0.00 -0.01 0.00 -0.01 4 6 0.01 0.00 0.01 0.01 0.00 0.01 -0.01 0.00 -0.02 5 6 0.02 0.02 0.01 -0.01 0.01 -0.02 0.01 0.00 0.02 6 6 -0.05 -0.04 -0.02 -0.01 0.01 -0.02 0.03 -0.02 0.08 7 6 -0.01 -0.08 0.03 0.04 0.10 -0.01 -0.04 -0.04 -0.05 8 6 0.01 -0.05 0.10 0.00 0.05 -0.09 0.00 0.04 -0.06 9 6 0.01 0.03 0.01 -0.01 -0.04 0.01 -0.02 -0.01 -0.02 10 6 0.02 0.04 -0.01 0.00 0.00 0.00 -0.01 -0.03 0.02 11 1 0.03 0.04 -0.01 -0.03 -0.02 -0.05 0.03 -0.01 0.09 12 1 0.01 0.08 -0.05 -0.03 -0.28 0.33 0.01 0.05 -0.13 13 6 -0.03 -0.04 -0.03 0.02 0.02 0.01 0.00 -0.01 0.01 14 6 -0.01 -0.01 -0.07 0.00 -0.02 0.02 0.00 -0.01 -0.02 15 6 0.06 0.17 0.00 0.00 0.00 -0.02 0.06 0.13 0.00 16 6 0.02 0.12 0.00 0.00 0.00 0.14 0.01 0.05 0.00 17 6 -0.01 -0.08 -0.03 -0.04 -0.10 -0.01 -0.04 -0.04 0.05 18 6 0.01 -0.05 -0.10 0.00 -0.05 -0.09 0.00 0.04 0.06 19 6 -0.03 -0.04 0.03 -0.02 -0.02 0.01 0.00 -0.01 -0.01 20 6 -0.01 -0.01 0.07 0.00 0.02 0.02 0.00 -0.01 0.02 21 1 0.03 0.00 0.08 0.23 0.42 0.01 -0.13 -0.28 0.04 22 1 -0.08 -0.15 -0.16 -0.04 -0.10 -0.13 -0.05 -0.20 -0.34 23 6 0.01 0.03 -0.01 0.01 0.04 0.01 -0.02 -0.01 0.02 24 6 0.02 0.04 0.01 0.00 0.00 0.00 -0.01 -0.03 -0.02 25 6 -0.04 -0.02 0.05 0.01 0.02 0.00 0.05 0.02 -0.07 26 6 -0.05 -0.04 0.02 0.01 -0.01 -0.02 0.03 -0.02 -0.08 27 6 0.02 0.02 -0.01 0.01 -0.01 -0.02 0.01 0.00 -0.02 28 6 0.01 0.00 -0.01 -0.01 0.00 0.01 -0.01 0.00 0.02 29 6 0.02 0.01 -0.02 0.00 0.00 0.00 -0.01 0.00 0.01 30 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.03 31 1 -0.11 -0.04 0.15 -0.04 -0.01 0.06 -0.12 -0.02 0.19 32 1 0.26 0.36 -0.02 0.02 0.04 0.00 -0.06 -0.08 0.02 33 1 0.01 -0.21 -0.28 -0.01 0.05 0.07 -0.02 0.17 0.24 34 1 -0.03 0.02 0.04 0.03 0.00 -0.04 0.10 0.01 -0.13 35 1 0.03 0.04 0.01 0.03 0.02 -0.05 0.03 -0.01 -0.09 36 1 0.01 0.08 0.05 0.03 0.28 0.33 0.01 0.05 0.13 37 1 0.03 0.00 -0.08 -0.23 -0.42 0.01 -0.13 -0.28 -0.04 38 1 -0.08 -0.15 0.16 0.04 0.10 -0.13 -0.05 -0.20 0.34 39 1 -0.03 0.02 -0.04 -0.03 0.00 -0.04 0.10 0.01 0.13 40 1 0.01 -0.21 0.28 0.01 -0.05 0.07 -0.02 0.17 -0.24 41 1 0.26 0.36 0.02 -0.02 -0.04 0.00 -0.06 -0.08 -0.02 42 1 -0.11 -0.04 -0.15 0.04 0.01 0.06 -0.12 -0.02 -0.19 76 77 78 A B A Frequencies -- 1244.2641 1251.5441 1256.5775 Red. masses -- 2.6443 1.8513 1.7232 Frc consts -- 2.4120 1.7086 1.6031 IR Inten -- 0.1487 2.2766 1.2191 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.06 0.14 -0.08 -0.05 -0.09 -0.04 -0.04 -0.04 2 6 0.00 0.01 -0.02 -0.01 -0.01 0.00 -0.01 0.00 -0.02 3 6 -0.02 0.01 -0.04 0.01 -0.01 0.03 0.01 0.00 0.02 4 6 -0.01 -0.01 -0.01 -0.01 0.01 -0.02 -0.01 0.00 -0.03 5 6 -0.03 -0.03 0.00 0.04 0.03 0.02 0.04 0.03 0.03 6 6 0.06 0.03 0.07 -0.04 -0.05 0.00 -0.02 -0.07 0.05 7 6 -0.03 -0.02 -0.07 0.01 0.01 0.01 -0.02 -0.02 -0.03 8 6 0.00 0.05 -0.09 0.00 0.05 -0.09 0.00 0.05 -0.09 9 6 -0.03 -0.03 -0.02 0.00 0.00 0.00 0.00 0.00 -0.01 10 6 -0.03 -0.06 0.02 0.01 0.01 0.01 0.01 0.00 0.01 11 1 -0.11 -0.12 -0.11 0.23 0.15 0.38 0.21 0.13 0.37 12 1 0.00 0.05 -0.18 -0.02 -0.18 0.26 -0.01 -0.10 0.12 13 6 0.01 0.01 0.03 0.01 0.02 0.02 0.01 0.01 0.02 14 6 0.00 0.00 0.02 0.00 0.00 0.03 0.00 0.00 0.03 15 6 0.00 0.00 0.00 -0.01 -0.03 0.00 0.00 0.00 -0.01 16 6 0.00 0.00 0.03 -0.01 -0.03 0.00 0.00 0.00 -0.04 17 6 0.03 0.02 -0.07 0.01 0.01 -0.01 0.02 0.02 -0.03 18 6 0.00 -0.05 -0.09 0.00 0.05 0.09 0.00 -0.05 -0.09 19 6 -0.01 -0.01 0.03 0.01 0.02 -0.02 -0.01 -0.01 0.02 20 6 0.00 0.00 0.02 0.00 0.00 -0.03 0.00 0.00 0.03 21 1 0.05 0.07 0.02 -0.04 -0.07 -0.03 0.00 0.00 0.04 22 1 0.02 0.11 0.24 0.00 -0.07 -0.17 0.03 0.13 0.29 23 6 0.03 0.03 -0.02 0.00 0.00 0.00 0.00 0.00 -0.01 24 6 0.03 0.06 0.02 0.01 0.01 -0.01 -0.01 0.00 0.01 25 6 -0.11 -0.06 0.14 -0.08 -0.05 0.09 0.04 0.04 -0.04 26 6 -0.06 -0.03 0.07 -0.04 -0.05 0.00 0.02 0.07 0.05 27 6 0.03 0.03 0.00 0.04 0.03 -0.02 -0.04 -0.03 0.03 28 6 0.01 0.01 -0.01 -0.01 0.01 0.02 0.01 0.00 -0.03 29 6 0.02 -0.01 -0.04 0.01 -0.01 -0.03 -0.01 0.00 0.02 30 6 0.00 -0.01 -0.02 -0.01 -0.01 0.00 0.01 0.00 -0.02 31 1 0.13 0.02 -0.20 0.07 0.00 -0.10 0.02 0.01 -0.04 32 1 0.20 0.26 -0.05 0.13 0.16 -0.03 -0.09 -0.11 0.02 33 1 0.01 -0.19 -0.26 -0.01 0.03 0.04 0.02 -0.11 -0.16 34 1 -0.02 0.04 0.04 0.14 0.06 -0.15 -0.19 -0.06 0.20 35 1 0.11 0.12 -0.11 0.23 0.15 -0.38 -0.21 -0.13 0.37 36 1 0.00 -0.05 -0.18 -0.02 -0.18 -0.26 0.01 0.10 0.12 37 1 -0.05 -0.07 0.02 -0.04 -0.07 0.03 0.00 0.00 0.04 38 1 -0.02 -0.11 0.24 0.00 -0.07 0.17 -0.03 -0.13 0.29 39 1 0.02 -0.04 0.04 0.14 0.06 0.15 0.19 0.06 0.20 40 1 -0.01 0.19 -0.26 -0.01 0.03 -0.04 -0.02 0.11 -0.16 41 1 -0.20 -0.26 -0.05 0.13 0.16 0.03 0.09 0.11 0.02 42 1 -0.13 -0.02 -0.20 0.07 0.00 0.10 -0.02 -0.01 -0.04 79 80 81 B A B Frequencies -- 1285.9747 1308.6385 1327.1532 Red. masses -- 1.7014 1.7057 2.5332 Frc consts -- 1.6577 1.7211 2.6288 IR Inten -- 10.1354 2.2303 5.8431 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 -0.05 -0.02 0.04 -0.08 -0.04 -0.02 -0.06 2 6 0.00 -0.02 0.02 -0.01 -0.02 0.00 -0.02 0.00 -0.04 3 6 0.00 -0.01 0.00 0.00 -0.01 0.01 0.01 -0.01 0.03 4 6 0.00 -0.01 0.02 -0.01 -0.02 0.01 -0.03 -0.03 0.00 5 6 -0.03 -0.03 -0.02 -0.01 -0.02 0.01 0.02 0.01 0.02 6 6 0.05 0.08 -0.01 0.07 0.07 0.05 0.08 0.01 0.13 7 6 0.01 0.01 0.04 -0.02 -0.04 -0.01 -0.05 0.01 -0.11 8 6 0.01 0.03 -0.02 -0.02 -0.01 -0.04 -0.04 -0.09 0.01 9 6 0.00 0.00 0.01 0.02 0.03 0.02 0.03 0.04 0.04 10 6 -0.02 -0.03 -0.01 -0.02 -0.03 -0.01 0.00 0.02 -0.03 11 1 -0.04 -0.04 -0.05 0.01 0.00 0.05 0.08 0.08 0.11 12 1 -0.01 -0.13 0.19 0.02 -0.02 0.09 0.05 0.18 -0.14 13 6 -0.02 -0.03 -0.03 0.01 0.01 0.01 0.00 0.00 0.05 14 6 0.01 0.01 -0.01 0.01 0.01 0.01 0.00 0.01 -0.03 15 6 0.05 0.11 0.00 0.00 0.00 -0.01 -0.01 -0.03 0.00 16 6 -0.02 -0.07 0.00 0.00 0.00 -0.01 0.02 0.04 0.00 17 6 0.01 0.01 -0.04 0.02 0.04 -0.01 -0.05 0.01 0.11 18 6 0.01 0.03 0.02 0.02 0.01 -0.04 -0.04 -0.09 -0.01 19 6 -0.02 -0.03 0.03 -0.01 -0.01 0.01 0.00 0.00 -0.05 20 6 0.01 0.01 0.01 -0.01 -0.01 0.01 0.00 0.01 0.03 21 1 -0.15 -0.30 0.02 0.01 0.01 0.01 0.07 0.14 0.03 22 1 -0.04 -0.12 -0.14 0.01 0.07 0.15 0.03 0.05 0.05 23 6 0.00 0.00 -0.01 -0.02 -0.03 0.02 0.03 0.04 -0.04 24 6 -0.02 -0.03 0.01 0.02 0.03 -0.01 0.00 0.02 0.03 25 6 0.00 0.03 0.05 0.02 -0.04 -0.08 -0.04 -0.02 0.06 26 6 0.05 0.08 0.01 -0.07 -0.07 0.05 0.08 0.01 -0.13 27 6 -0.03 -0.03 0.02 0.01 0.02 0.01 0.02 0.01 -0.02 28 6 0.00 -0.01 -0.02 0.01 0.02 0.01 -0.03 -0.03 0.00 29 6 0.00 -0.01 0.00 0.00 0.01 0.01 0.01 -0.01 -0.03 30 6 0.00 -0.02 -0.02 0.01 0.02 0.00 -0.02 0.00 0.04 31 1 0.18 0.04 -0.28 -0.24 -0.06 0.36 0.18 0.06 -0.25 32 1 -0.01 -0.02 -0.01 -0.05 -0.06 0.02 0.10 0.12 -0.03 33 1 0.01 -0.03 -0.04 0.02 -0.06 -0.10 -0.03 0.13 0.22 34 1 -0.25 -0.08 0.27 0.31 0.10 -0.34 -0.23 -0.05 0.28 35 1 -0.04 -0.04 0.05 -0.01 0.00 0.05 0.08 0.08 -0.11 36 1 -0.01 -0.13 -0.19 -0.02 0.02 0.09 0.05 0.18 0.14 37 1 -0.15 -0.30 -0.02 -0.01 -0.01 0.01 0.07 0.14 -0.03 38 1 -0.04 -0.12 0.14 -0.01 -0.07 0.15 0.03 0.05 -0.05 39 1 -0.25 -0.08 -0.27 -0.31 -0.10 -0.34 -0.23 -0.05 -0.28 40 1 0.01 -0.03 0.04 -0.02 0.06 -0.10 -0.03 0.13 -0.22 41 1 -0.01 -0.02 0.01 0.05 0.06 0.02 0.10 0.12 0.03 42 1 0.18 0.04 0.28 0.24 0.06 0.36 0.18 0.06 0.25 82 83 84 B A A Frequencies -- 1370.8532 1371.0168 1385.2184 Red. masses -- 4.9978 4.9534 5.0383 Frc consts -- 5.5337 5.4858 5.6960 IR Inten -- 1.1422 1.7448 2.2849 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.20 -0.10 0.06 0.17 -0.06 0.01 -0.02 0.03 2 6 0.06 0.02 0.10 0.07 0.00 0.11 -0.02 -0.02 -0.02 3 6 -0.08 -0.10 -0.03 -0.06 -0.06 -0.03 0.02 0.03 0.00 4 6 -0.01 0.05 -0.08 0.01 0.07 -0.06 0.01 -0.02 0.04 5 6 0.07 -0.01 0.10 0.01 -0.03 0.04 -0.03 -0.01 -0.04 6 6 -0.04 -0.07 0.02 -0.08 -0.04 -0.10 0.02 0.05 -0.01 7 6 -0.01 -0.11 0.04 0.03 -0.10 0.19 -0.05 -0.13 0.00 8 6 -0.01 0.01 -0.08 0.02 0.08 -0.06 0.09 0.14 0.10 9 6 0.00 0.01 0.00 -0.01 0.00 -0.04 -0.02 -0.03 0.00 10 6 -0.03 -0.07 0.03 -0.03 -0.08 0.04 -0.01 0.00 -0.03 11 1 -0.19 -0.17 -0.24 -0.16 -0.16 -0.17 0.04 0.02 0.05 12 1 -0.01 -0.06 0.09 -0.04 -0.20 0.23 -0.01 -0.22 0.23 13 6 0.04 0.07 0.01 0.00 0.01 -0.04 0.02 0.06 -0.11 14 6 -0.02 -0.05 0.04 0.01 0.01 0.09 -0.05 -0.10 -0.02 15 6 -0.04 -0.09 0.00 0.00 0.00 -0.12 0.00 0.00 0.33 16 6 0.04 0.21 0.00 0.00 0.00 -0.13 0.00 0.00 -0.24 17 6 -0.01 -0.11 -0.04 -0.03 0.10 0.19 0.05 0.13 0.00 18 6 -0.01 0.01 0.08 -0.02 -0.08 -0.06 -0.09 -0.14 0.10 19 6 0.04 0.07 -0.01 0.00 -0.01 -0.04 -0.02 -0.06 -0.11 20 6 -0.02 -0.05 -0.04 -0.01 -0.01 0.09 0.05 0.10 -0.02 21 1 0.09 0.16 -0.06 -0.02 -0.04 0.09 0.14 0.42 -0.03 22 1 0.02 0.01 -0.15 0.03 0.10 0.18 0.00 -0.07 -0.09 23 6 0.00 0.01 0.00 0.01 0.00 -0.04 0.02 0.03 0.00 24 6 -0.03 -0.07 -0.03 0.03 0.08 0.04 0.01 0.00 -0.03 25 6 0.05 0.20 0.10 -0.06 -0.17 -0.06 -0.01 0.02 0.03 26 6 -0.04 -0.07 -0.02 0.08 0.04 -0.10 -0.02 -0.05 -0.01 27 6 0.07 -0.01 -0.10 -0.01 0.03 0.04 0.03 0.01 -0.04 28 6 -0.01 0.05 0.08 -0.01 -0.07 -0.06 -0.01 0.02 0.04 29 6 -0.08 -0.10 0.03 0.06 0.06 -0.03 -0.02 -0.03 0.00 30 6 0.06 0.02 -0.10 -0.07 0.00 0.11 0.02 0.02 -0.02 31 1 0.10 0.01 -0.10 0.02 0.04 -0.04 -0.01 0.00 0.04 32 1 0.05 0.10 0.03 0.06 0.05 -0.03 0.02 0.03 0.00 33 1 -0.02 -0.01 0.00 -0.02 0.15 0.23 -0.01 -0.01 -0.01 34 1 -0.21 -0.07 0.20 0.00 0.01 0.07 -0.03 0.00 0.03 35 1 -0.19 -0.17 0.24 0.16 0.16 -0.17 -0.04 -0.02 0.05 36 1 -0.01 -0.06 -0.09 0.04 0.20 0.23 0.01 0.22 0.23 37 1 0.09 0.16 0.06 0.02 0.04 0.09 -0.14 -0.42 -0.03 38 1 0.02 0.01 0.15 -0.03 -0.10 0.18 0.00 0.07 -0.09 39 1 -0.21 -0.07 -0.20 0.00 -0.01 0.07 0.03 0.00 0.03 40 1 -0.02 -0.01 0.00 0.02 -0.15 0.23 0.01 0.01 -0.01 41 1 0.05 0.10 -0.03 -0.06 -0.05 -0.03 -0.02 -0.03 0.00 42 1 0.10 0.01 0.10 -0.02 -0.04 -0.04 0.01 0.00 0.04 85 86 87 A B B Frequencies -- 1394.5586 1398.6616 1405.8270 Red. masses -- 5.6800 5.2267 5.2203 Frc consts -- 6.5083 6.0242 6.0786 IR Inten -- 5.3391 0.0890 3.0702 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.14 0.09 0.00 0.06 -0.07 0.03 0.10 -0.05 2 6 -0.06 -0.04 -0.07 0.06 0.03 0.08 0.00 -0.01 0.02 3 6 0.08 0.10 0.01 -0.05 -0.06 -0.01 -0.01 -0.02 0.00 4 6 0.03 -0.04 0.10 -0.02 0.06 -0.09 0.00 0.01 -0.02 5 6 -0.11 -0.04 -0.13 0.06 0.02 0.07 0.02 0.03 0.01 6 6 0.04 0.18 -0.11 -0.06 -0.13 0.02 -0.03 -0.12 0.07 7 6 0.03 -0.08 0.17 0.06 0.21 -0.01 -0.07 -0.02 -0.16 8 6 -0.03 -0.02 -0.06 -0.06 -0.11 -0.03 0.12 0.20 0.17 9 6 0.01 0.05 -0.07 0.01 0.00 0.03 -0.02 -0.08 0.08 10 6 0.01 0.00 0.03 0.02 0.02 0.01 -0.04 0.00 -0.10 11 1 0.17 0.08 0.29 -0.11 -0.04 -0.19 -0.02 0.02 -0.06 12 1 -0.01 -0.05 0.08 0.01 0.21 -0.24 0.02 -0.18 0.19 13 6 0.00 -0.01 0.00 -0.04 -0.09 0.05 -0.03 -0.04 -0.05 14 6 0.02 0.03 0.06 0.06 0.12 -0.06 -0.01 -0.03 -0.01 15 6 0.00 0.00 -0.17 0.03 0.04 0.00 0.03 0.08 0.00 16 6 0.00 0.00 -0.02 -0.05 -0.21 0.00 -0.02 -0.13 0.00 17 6 -0.03 0.08 0.17 0.06 0.21 0.01 -0.07 -0.02 0.16 18 6 0.03 0.02 -0.06 -0.06 -0.11 0.03 0.12 0.20 -0.17 19 6 0.00 0.01 0.00 -0.04 -0.09 -0.05 -0.03 -0.04 0.05 20 6 -0.02 -0.03 0.06 0.06 0.12 0.06 -0.01 -0.03 0.01 21 1 -0.05 -0.13 0.07 -0.16 -0.27 0.08 0.01 0.03 0.01 22 1 0.03 0.10 0.17 -0.01 -0.11 -0.02 0.00 0.16 0.39 23 6 -0.01 -0.05 -0.07 0.01 0.00 -0.03 -0.02 -0.08 -0.08 24 6 -0.01 0.00 0.03 0.02 0.02 -0.01 -0.04 0.00 0.10 25 6 0.03 0.14 0.09 0.00 0.06 0.07 0.03 0.10 0.05 26 6 -0.04 -0.18 -0.11 -0.06 -0.13 -0.02 -0.03 -0.12 -0.07 27 6 0.11 0.04 -0.13 0.06 0.02 -0.07 0.02 0.03 -0.01 28 6 -0.03 0.04 0.10 -0.02 0.06 0.09 0.00 0.01 0.02 29 6 -0.08 -0.10 0.01 -0.05 -0.06 0.01 -0.01 -0.02 0.00 30 6 0.06 0.04 -0.07 0.06 0.03 -0.08 0.00 -0.01 -0.02 31 1 0.08 0.03 -0.05 -0.05 -0.02 0.11 0.10 0.01 -0.14 32 1 0.09 0.14 0.02 -0.01 -0.01 0.01 0.00 0.00 0.00 33 1 -0.04 0.07 0.14 -0.02 -0.08 -0.09 0.00 0.03 0.04 34 1 -0.11 -0.02 0.14 0.04 0.01 -0.06 0.12 0.05 -0.11 35 1 -0.17 -0.08 0.29 -0.11 -0.04 0.19 -0.02 0.02 0.06 36 1 0.01 0.05 0.08 0.01 0.21 0.24 0.02 -0.18 -0.19 37 1 0.05 0.13 0.07 -0.16 -0.27 -0.08 0.01 0.03 -0.01 38 1 -0.03 -0.10 0.17 -0.01 -0.11 0.02 0.00 0.16 -0.39 39 1 0.11 0.02 0.14 0.04 0.01 0.06 0.12 0.05 0.11 40 1 0.04 -0.07 0.14 -0.02 -0.08 0.09 0.00 0.03 -0.04 41 1 -0.09 -0.14 0.02 -0.01 -0.01 -0.01 0.00 0.00 0.00 42 1 -0.08 -0.03 -0.05 -0.05 -0.02 -0.11 0.10 0.01 0.14 88 89 90 A B A Frequencies -- 1436.5862 1464.9255 1466.1914 Red. masses -- 2.5722 1.9267 1.9769 Frc consts -- 3.1277 2.4361 2.5039 IR Inten -- 0.6387 0.8226 0.0585 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.07 0.01 -0.01 0.02 -0.03 0.01 0.00 0.02 2 6 0.04 0.04 0.02 0.03 -0.02 0.07 -0.04 0.00 -0.08 3 6 -0.02 -0.03 -0.01 0.03 0.05 -0.01 -0.02 -0.04 0.01 4 6 -0.01 0.01 -0.04 -0.02 0.03 -0.06 0.02 -0.02 0.06 5 6 0.03 -0.01 0.05 -0.03 -0.04 0.01 0.01 0.04 -0.03 6 6 0.01 0.03 -0.02 0.04 0.03 0.04 -0.04 -0.03 -0.03 7 6 0.04 0.08 0.05 -0.01 -0.01 -0.01 0.01 -0.01 0.03 8 6 -0.05 -0.11 -0.03 -0.01 -0.04 0.01 0.02 0.05 0.00 9 6 0.00 0.02 -0.05 0.03 0.07 -0.02 -0.03 -0.07 0.03 10 6 0.04 0.03 0.07 -0.05 -0.05 -0.06 0.04 0.05 0.04 11 1 -0.05 -0.03 -0.09 0.13 0.06 0.26 -0.13 -0.06 -0.26 12 1 -0.02 0.09 -0.13 0.01 -0.11 0.24 -0.01 0.13 -0.25 13 6 0.01 0.04 -0.05 0.00 -0.01 0.03 -0.01 0.00 -0.05 14 6 0.01 0.03 0.00 -0.01 -0.01 -0.02 0.02 0.03 0.04 15 6 0.00 0.00 0.13 0.01 0.02 0.00 0.00 0.00 -0.05 16 6 0.00 0.00 -0.10 0.01 0.02 0.00 0.00 0.00 0.00 17 6 -0.04 -0.08 0.05 -0.01 -0.01 0.01 -0.01 0.01 0.03 18 6 0.05 0.11 -0.03 -0.01 -0.04 -0.01 -0.02 -0.05 0.00 19 6 -0.01 -0.04 -0.05 0.00 -0.01 -0.03 0.01 0.00 -0.05 20 6 -0.01 -0.03 0.00 -0.01 -0.01 0.02 -0.02 -0.03 0.04 21 1 0.14 0.34 -0.01 0.04 0.07 0.02 0.06 0.11 0.03 22 1 0.04 0.20 0.34 0.02 0.05 0.08 0.03 0.09 0.12 23 6 0.00 -0.02 -0.05 0.03 0.07 0.02 0.03 0.07 0.03 24 6 -0.04 -0.03 0.07 -0.05 -0.05 0.06 -0.04 -0.05 0.04 25 6 0.04 0.07 0.01 -0.01 0.02 0.03 -0.01 0.00 0.02 26 6 -0.01 -0.03 -0.02 0.04 0.03 -0.04 0.04 0.03 -0.03 27 6 -0.03 0.01 0.05 -0.03 -0.04 -0.01 -0.01 -0.04 -0.03 28 6 0.01 -0.01 -0.04 -0.02 0.03 0.06 -0.02 0.02 0.06 29 6 0.02 0.03 -0.01 0.03 0.05 0.01 0.02 0.04 0.01 30 6 -0.04 -0.04 0.02 0.03 -0.02 -0.07 0.04 0.00 -0.08 31 1 0.11 0.01 -0.18 -0.16 -0.09 0.19 -0.18 -0.08 0.24 32 1 -0.01 -0.02 -0.01 -0.20 -0.29 0.01 -0.19 -0.26 0.02 33 1 0.02 0.01 -0.01 -0.01 -0.19 -0.20 -0.02 -0.15 -0.14 34 1 0.15 0.05 -0.17 0.03 -0.04 -0.08 -0.04 -0.05 0.01 35 1 0.05 0.03 -0.09 0.13 0.06 -0.26 0.13 0.06 -0.26 36 1 0.02 -0.09 -0.13 0.01 -0.11 -0.24 0.01 -0.13 -0.25 37 1 -0.14 -0.34 -0.01 0.04 0.07 -0.02 -0.06 -0.11 0.03 38 1 -0.04 -0.20 0.34 0.02 0.05 -0.08 -0.03 -0.09 0.12 39 1 -0.15 -0.05 -0.17 0.03 -0.04 0.08 0.04 0.05 0.01 40 1 -0.02 -0.01 -0.01 -0.01 -0.19 0.20 0.02 0.15 -0.14 41 1 0.01 0.02 -0.01 -0.20 -0.29 -0.01 0.19 0.26 0.02 42 1 -0.11 -0.01 -0.18 -0.16 -0.09 -0.19 0.18 0.08 0.24 91 92 93 A B B Frequencies -- 1481.0645 1486.6799 1522.6104 Red. masses -- 2.1658 2.2983 3.2624 Frc consts -- 2.7991 2.9929 4.4561 IR Inten -- 3.2565 3.4799 4.4091 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 0.07 -0.01 -0.06 0.06 -0.08 -0.08 -0.07 2 6 0.02 0.04 -0.02 0.06 0.06 0.03 0.03 0.00 0.06 3 6 -0.05 -0.05 -0.03 -0.05 -0.04 -0.05 0.04 0.05 0.00 4 6 0.00 -0.03 0.04 -0.02 -0.03 0.01 -0.04 0.01 -0.07 5 6 0.05 0.03 0.04 0.07 0.02 0.09 0.03 -0.02 0.06 6 6 -0.03 0.02 -0.06 -0.02 0.03 -0.06 0.04 0.05 0.02 7 6 0.01 -0.01 0.02 -0.01 0.02 -0.03 -0.03 0.00 -0.06 8 6 0.00 0.02 -0.03 0.02 0.01 0.04 0.02 0.03 0.05 9 6 -0.01 0.02 -0.08 -0.01 0.04 -0.08 -0.02 -0.07 0.05 10 6 0.01 -0.02 0.05 0.00 -0.01 0.02 0.06 0.07 0.04 11 1 0.02 -0.02 0.07 0.07 0.02 0.14 -0.08 -0.01 -0.21 12 1 -0.03 -0.12 0.11 -0.03 -0.16 0.19 -0.01 0.11 -0.19 13 6 0.01 0.01 0.07 0.00 0.00 0.00 0.03 0.09 -0.13 14 6 -0.04 -0.08 -0.02 -0.02 -0.03 -0.01 0.00 -0.02 0.08 15 6 0.00 0.00 0.02 0.02 0.05 0.00 -0.03 -0.07 0.00 16 6 0.00 0.00 0.00 -0.01 -0.08 0.00 0.00 -0.03 0.00 17 6 -0.01 0.01 0.02 -0.01 0.02 0.03 -0.03 0.00 0.06 18 6 0.00 -0.02 -0.03 0.02 0.01 -0.04 0.02 0.03 -0.05 19 6 -0.01 -0.01 0.07 0.00 0.00 0.00 0.03 0.09 0.13 20 6 0.04 0.08 -0.02 -0.02 -0.03 0.01 0.00 -0.02 -0.08 21 1 -0.14 -0.28 -0.01 0.05 0.10 0.01 -0.04 -0.10 -0.09 22 1 -0.06 -0.17 -0.20 0.01 0.04 0.07 -0.04 -0.14 -0.29 23 6 0.01 -0.02 -0.08 -0.01 0.04 0.08 -0.02 -0.07 -0.05 24 6 -0.01 0.02 0.05 0.00 -0.01 -0.02 0.06 0.07 -0.04 25 6 -0.01 0.03 0.07 -0.01 -0.06 -0.06 -0.08 -0.08 0.07 26 6 0.03 -0.02 -0.06 -0.02 0.03 0.06 0.04 0.05 -0.02 27 6 -0.05 -0.03 0.04 0.07 0.02 -0.09 0.03 -0.02 -0.06 28 6 0.00 0.03 0.04 -0.02 -0.03 -0.01 -0.04 0.01 0.07 29 6 0.05 0.05 -0.03 -0.05 -0.04 0.05 0.04 0.05 0.00 30 6 -0.02 -0.04 -0.02 0.06 0.06 -0.03 0.03 0.00 -0.06 31 1 0.00 -0.04 -0.05 -0.13 0.00 0.23 -0.15 -0.07 0.19 32 1 -0.12 -0.21 -0.03 0.03 0.09 0.05 -0.15 -0.21 0.00 33 1 0.01 -0.19 -0.23 -0.04 0.15 0.23 -0.04 -0.11 -0.08 34 1 0.18 0.02 -0.24 -0.26 -0.05 0.32 -0.11 -0.06 0.10 35 1 -0.02 0.02 0.07 0.07 0.02 -0.14 -0.08 -0.01 0.21 36 1 0.03 0.12 0.11 -0.03 -0.16 -0.19 -0.01 0.11 0.19 37 1 0.14 0.28 -0.01 0.05 0.10 -0.01 -0.04 -0.10 0.09 38 1 0.06 0.17 -0.20 0.01 0.04 -0.07 -0.04 -0.14 0.29 39 1 -0.18 -0.02 -0.24 -0.26 -0.05 -0.32 -0.11 -0.06 -0.10 40 1 -0.01 0.19 -0.23 -0.04 0.15 -0.23 -0.04 -0.11 0.08 41 1 0.12 0.21 -0.03 0.03 0.09 -0.05 -0.15 -0.21 0.00 42 1 0.00 0.04 -0.05 -0.13 0.00 -0.23 -0.15 -0.07 -0.19 94 95 96 A A B Frequencies -- 1532.3486 1553.7772 1564.1618 Red. masses -- 3.0356 3.2613 3.6814 Frc consts -- 4.1996 4.6389 5.3067 IR Inten -- 0.6855 5.4738 1.4787 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.05 -0.08 -0.07 -0.08 -0.04 -0.05 -0.04 2 6 0.04 0.03 0.04 0.03 -0.02 0.08 -0.01 0.00 -0.02 3 6 -0.03 0.00 -0.05 0.05 0.10 -0.03 0.01 -0.02 0.03 4 6 -0.01 -0.06 0.06 -0.05 -0.06 -0.01 0.00 0.05 -0.07 5 6 0.04 0.04 0.03 0.06 0.02 0.08 -0.01 -0.03 0.02 6 6 -0.04 -0.01 -0.05 0.00 0.04 -0.04 0.04 0.04 0.03 7 6 -0.01 -0.02 -0.03 -0.03 -0.07 -0.01 -0.01 0.00 0.00 8 6 0.03 -0.01 0.13 0.04 0.10 -0.01 0.00 0.07 -0.11 9 6 0.02 0.04 -0.01 -0.02 -0.08 0.06 -0.03 -0.05 -0.03 10 6 -0.05 -0.03 -0.09 0.05 0.07 0.03 0.06 0.04 0.12 11 1 0.13 0.08 0.23 -0.07 0.00 -0.19 -0.13 -0.08 -0.21 12 1 0.01 -0.11 0.21 0.00 0.10 -0.19 -0.03 0.02 -0.13 13 6 -0.03 -0.04 -0.08 0.01 0.01 -0.02 0.01 -0.02 0.12 14 6 0.06 0.12 0.02 -0.01 -0.03 0.03 -0.06 -0.13 -0.05 15 6 0.00 0.00 -0.10 0.00 0.00 -0.08 0.08 0.19 0.00 16 6 0.00 0.00 0.07 0.00 0.00 0.05 -0.02 -0.07 0.00 17 6 0.01 0.02 -0.03 0.03 0.07 -0.01 -0.01 0.00 0.00 18 6 -0.03 0.01 0.13 -0.04 -0.10 -0.01 0.00 0.07 0.11 19 6 0.03 0.04 -0.08 -0.01 -0.01 -0.02 0.01 -0.02 -0.12 20 6 -0.06 -0.12 0.02 0.01 0.03 0.03 -0.06 -0.13 0.05 21 1 0.13 0.24 0.01 -0.04 -0.09 0.04 0.16 0.32 0.04 22 1 0.07 0.15 0.10 0.00 -0.02 -0.02 0.06 0.20 0.24 23 6 -0.02 -0.04 -0.01 0.02 0.08 0.06 -0.03 -0.05 0.03 24 6 0.05 0.03 -0.09 -0.05 -0.07 0.03 0.06 0.04 -0.12 25 6 -0.03 0.00 0.05 0.08 0.07 -0.08 -0.04 -0.05 0.04 26 6 0.04 0.01 -0.05 0.00 -0.04 -0.04 0.04 0.04 -0.03 27 6 -0.04 -0.04 0.03 -0.06 -0.02 0.08 -0.01 -0.03 -0.02 28 6 0.01 0.06 0.06 0.05 0.06 -0.01 0.00 0.05 0.07 29 6 0.03 0.00 -0.05 -0.05 -0.10 -0.03 0.01 -0.02 -0.03 30 6 -0.04 -0.03 0.04 -0.03 0.02 0.08 -0.01 0.00 0.02 31 1 0.08 0.01 -0.14 0.18 0.10 -0.22 0.03 0.01 -0.04 32 1 0.01 -0.04 -0.06 0.18 0.24 -0.03 0.01 -0.03 -0.04 33 1 0.02 -0.16 -0.22 0.06 0.00 -0.10 0.00 -0.13 -0.16 34 1 0.14 0.00 -0.19 0.20 0.04 -0.24 0.03 -0.03 -0.07 35 1 -0.13 -0.08 0.23 0.07 0.00 -0.19 -0.13 -0.08 0.21 36 1 -0.01 0.11 0.21 0.00 -0.10 -0.19 -0.03 0.02 0.13 37 1 -0.13 -0.24 0.01 0.04 0.09 0.04 0.16 0.32 -0.04 38 1 -0.07 -0.15 0.10 0.00 0.02 -0.02 0.06 0.20 -0.24 39 1 -0.14 0.00 -0.19 -0.20 -0.04 -0.24 0.03 -0.03 0.07 40 1 -0.02 0.16 -0.22 -0.06 0.00 -0.10 0.00 -0.13 0.16 41 1 -0.01 0.04 -0.06 -0.18 -0.24 -0.03 0.01 -0.03 0.04 42 1 -0.08 -0.01 -0.14 -0.18 -0.10 -0.22 0.03 0.01 0.04 97 98 99 B A B Frequencies -- 1574.5083 1600.3623 1628.9400 Red. masses -- 3.8060 6.6782 6.6307 Frc consts -- 5.5591 10.0774 10.3663 IR Inten -- 2.3678 0.6967 0.7154 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 -0.06 0.04 0.14 -0.06 -0.02 -0.12 0.08 2 6 0.01 -0.05 0.07 -0.03 -0.08 0.04 0.02 0.06 -0.03 3 6 0.07 0.14 -0.05 0.08 0.17 -0.05 -0.05 -0.11 0.03 4 6 -0.04 -0.13 0.08 -0.02 -0.17 0.17 0.00 0.11 -0.13 5 6 0.06 0.06 0.03 0.02 0.09 -0.07 0.02 -0.06 0.09 6 6 -0.06 -0.04 -0.05 -0.09 -0.14 -0.01 0.04 0.13 -0.06 7 6 0.01 -0.05 0.06 0.07 0.09 0.11 -0.04 -0.13 0.01 8 6 0.00 0.06 -0.09 -0.06 -0.09 -0.11 0.05 0.13 -0.03 9 6 0.00 -0.06 0.09 0.03 0.01 0.06 0.00 -0.06 0.08 10 6 0.00 0.03 -0.03 -0.04 -0.03 -0.06 -0.01 0.03 -0.07 11 1 -0.01 0.02 -0.06 0.01 0.01 0.03 0.07 0.08 0.06 12 1 0.02 0.12 -0.15 0.03 0.11 -0.06 0.02 0.06 -0.09 13 6 -0.02 -0.07 0.09 0.01 0.00 0.07 -0.05 -0.14 0.10 14 6 0.01 0.03 -0.04 -0.01 0.00 -0.05 0.08 0.18 -0.04 15 6 0.01 0.02 0.00 0.00 0.00 0.14 -0.06 -0.15 0.00 16 6 0.00 0.06 0.00 0.00 0.00 -0.14 0.03 0.13 0.00 17 6 0.01 -0.05 -0.06 -0.07 -0.09 0.11 -0.04 -0.13 -0.01 18 6 0.00 0.06 0.09 0.06 0.09 -0.11 0.05 0.13 0.03 19 6 -0.02 -0.07 -0.09 -0.01 0.00 0.07 -0.05 -0.14 -0.10 20 6 0.01 0.03 0.04 0.01 0.00 -0.05 0.08 0.18 0.04 21 1 0.00 0.01 0.05 0.01 0.03 -0.05 -0.13 -0.22 0.07 22 1 0.02 0.09 0.18 -0.03 -0.03 -0.01 -0.01 0.04 0.24 23 6 0.00 -0.06 -0.09 -0.03 -0.01 0.06 0.00 -0.06 -0.08 24 6 0.00 0.03 0.03 0.04 0.03 -0.06 -0.01 0.03 0.07 25 6 -0.02 0.02 0.06 -0.04 -0.14 -0.06 -0.02 -0.12 -0.08 26 6 -0.06 -0.04 0.05 0.09 0.14 -0.01 0.04 0.13 0.06 27 6 0.06 0.06 -0.03 -0.02 -0.09 -0.07 0.02 -0.06 -0.09 28 6 -0.04 -0.13 -0.08 0.02 0.17 0.17 0.00 0.11 0.13 29 6 0.07 0.14 0.05 -0.08 -0.17 -0.05 -0.05 -0.11 -0.03 30 6 0.01 -0.05 -0.07 0.03 0.08 0.04 0.02 0.06 0.03 31 1 -0.14 -0.10 0.13 0.06 0.09 0.00 0.02 0.06 0.03 32 1 -0.19 -0.23 0.06 0.16 0.18 -0.06 0.08 0.08 -0.04 33 1 -0.06 0.12 0.24 0.03 -0.20 -0.30 0.00 -0.13 -0.17 34 1 -0.15 0.02 0.23 0.00 -0.10 -0.09 -0.10 -0.09 0.04 35 1 -0.01 0.02 0.06 -0.01 -0.01 0.03 0.07 0.08 -0.06 36 1 0.02 0.12 0.15 -0.03 -0.11 -0.06 0.02 0.06 0.09 37 1 0.00 0.01 -0.05 -0.01 -0.03 -0.05 -0.13 -0.22 -0.07 38 1 0.02 0.09 -0.18 0.03 0.03 -0.01 -0.01 0.04 -0.24 39 1 -0.15 0.02 -0.23 0.00 0.10 -0.09 -0.10 -0.09 -0.04 40 1 -0.06 0.12 -0.24 -0.03 0.20 -0.30 0.00 -0.13 0.17 41 1 -0.19 -0.23 -0.06 -0.16 -0.18 -0.06 0.08 0.08 0.04 42 1 -0.14 -0.10 -0.13 -0.06 -0.09 0.00 0.02 0.06 -0.03 100 101 102 A B A Frequencies -- 1658.1013 1665.6909 1665.7364 Red. masses -- 6.4337 5.4237 5.3535 Frc consts -- 10.4216 8.8661 8.7519 IR Inten -- 2.9198 3.4961 0.2250 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 0.08 0.06 0.05 0.06 -0.05 -0.04 -0.05 2 6 0.01 0.03 -0.01 -0.15 -0.09 -0.15 0.14 0.09 0.15 3 6 -0.03 -0.06 0.02 0.13 0.12 0.08 -0.13 -0.11 -0.08 4 6 0.00 0.06 -0.07 -0.07 0.01 -0.12 0.06 -0.01 0.12 5 6 0.03 -0.02 0.07 0.10 0.01 0.14 -0.10 -0.01 -0.14 6 6 -0.01 0.07 -0.08 -0.06 -0.06 -0.04 0.06 0.05 0.05 7 6 0.01 -0.05 0.09 -0.01 0.00 -0.02 0.01 0.01 0.01 8 6 0.00 0.08 -0.13 0.01 -0.01 0.06 -0.02 -0.01 -0.04 9 6 0.02 -0.08 0.18 -0.02 0.05 -0.13 0.02 -0.04 0.13 10 6 -0.05 0.02 -0.16 0.02 -0.02 0.10 -0.03 0.02 -0.10 11 1 0.12 0.13 0.11 -0.06 -0.08 -0.02 0.06 0.08 0.03 12 1 0.05 0.17 -0.16 -0.04 -0.14 0.12 0.04 0.14 -0.11 13 6 -0.05 -0.15 0.17 -0.02 -0.03 0.00 0.03 0.07 -0.04 14 6 0.06 0.15 -0.09 0.02 0.05 0.00 -0.03 -0.08 0.03 15 6 0.00 0.00 0.12 -0.02 -0.05 0.00 0.00 0.00 -0.01 16 6 0.00 0.00 -0.13 0.00 0.01 0.00 0.00 0.00 0.01 17 6 -0.01 0.05 0.09 -0.01 0.00 0.02 -0.01 -0.01 0.01 18 6 0.00 -0.08 -0.13 0.01 -0.01 -0.06 0.02 0.01 -0.04 19 6 0.05 0.15 0.17 -0.02 -0.03 0.00 -0.03 -0.07 -0.04 20 6 -0.06 -0.15 -0.09 0.02 0.05 0.00 0.03 0.08 0.03 21 1 0.09 0.16 -0.12 -0.04 -0.07 0.01 -0.05 -0.09 0.04 22 1 -0.01 -0.08 -0.26 -0.01 -0.02 0.03 -0.01 0.00 0.10 23 6 -0.02 0.08 0.18 -0.02 0.05 0.13 -0.02 0.04 0.13 24 6 0.05 -0.02 -0.16 0.02 -0.02 -0.10 0.03 -0.02 -0.10 25 6 -0.01 0.06 0.08 0.06 0.05 -0.06 0.05 0.04 -0.05 26 6 0.01 -0.07 -0.08 -0.06 -0.06 0.04 -0.06 -0.05 0.05 27 6 -0.03 0.02 0.07 0.10 0.01 -0.14 0.10 0.01 -0.14 28 6 0.00 -0.06 -0.07 -0.07 0.01 0.12 -0.06 0.01 0.12 29 6 0.03 0.06 0.02 0.13 0.12 -0.08 0.13 0.11 -0.08 30 6 -0.01 -0.03 -0.01 -0.15 -0.09 0.15 -0.14 -0.09 0.15 31 1 -0.01 -0.04 -0.02 0.14 0.00 -0.26 0.14 0.00 -0.25 32 1 -0.04 -0.05 0.02 -0.10 -0.22 -0.10 -0.09 -0.21 -0.09 33 1 0.00 0.06 0.07 -0.07 -0.17 -0.10 -0.07 -0.17 -0.10 34 1 0.09 0.05 -0.06 -0.14 -0.05 0.15 -0.15 -0.05 0.15 35 1 -0.12 -0.13 0.11 -0.06 -0.08 0.02 -0.06 -0.08 0.03 36 1 -0.05 -0.17 -0.16 -0.04 -0.14 -0.12 -0.04 -0.14 -0.11 37 1 -0.09 -0.16 -0.12 -0.04 -0.07 -0.01 0.05 0.09 0.04 38 1 0.01 0.08 -0.26 -0.01 -0.02 -0.03 0.01 0.00 0.10 39 1 -0.09 -0.05 -0.06 -0.14 -0.05 -0.15 0.15 0.05 0.15 40 1 0.00 -0.06 0.07 -0.07 -0.17 0.10 0.07 0.17 -0.10 41 1 0.04 0.05 0.02 -0.10 -0.22 0.10 0.09 0.21 -0.09 42 1 0.01 0.04 -0.02 0.14 0.00 0.26 -0.14 0.00 -0.25 103 104 105 A B B Frequencies -- 1677.3613 1677.8896 3177.2313 Red. masses -- 6.0115 6.3351 1.0860 Frc consts -- 9.9652 10.5083 6.4591 IR Inten -- 1.0284 2.4912 2.9121 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.00 -0.12 -0.06 0.01 -0.13 0.00 0.00 0.00 2 6 0.06 0.01 0.08 0.05 0.00 0.08 0.01 0.03 -0.01 3 6 -0.03 -0.01 -0.04 -0.02 0.00 -0.04 0.01 0.00 0.01 4 6 0.03 -0.03 0.09 0.03 -0.04 0.09 0.00 0.00 0.00 5 6 -0.06 0.00 -0.10 -0.06 0.00 -0.10 0.00 0.00 0.00 6 6 0.05 0.01 0.08 0.05 0.00 0.09 0.00 0.00 0.00 7 6 -0.03 -0.05 -0.03 -0.04 -0.06 -0.06 0.00 0.00 0.00 8 6 0.03 0.07 0.01 0.04 0.04 0.07 0.00 0.00 0.00 9 6 -0.04 0.03 -0.15 -0.04 0.05 -0.21 0.02 0.02 0.02 10 6 0.07 0.01 0.18 0.09 0.00 0.22 -0.01 -0.02 0.01 11 1 -0.14 -0.12 -0.17 -0.16 -0.16 -0.19 0.09 0.29 -0.16 12 1 -0.06 -0.15 0.07 -0.07 -0.20 0.12 -0.19 -0.25 -0.20 13 6 -0.06 -0.16 0.13 -0.04 -0.10 0.05 -0.01 -0.01 -0.01 14 6 0.08 0.17 -0.08 0.06 0.14 -0.03 0.00 0.00 0.01 15 6 0.00 0.00 0.06 -0.05 -0.12 0.00 0.00 0.00 0.00 16 6 0.00 0.00 -0.05 0.02 0.07 0.00 0.00 0.00 0.00 17 6 0.03 0.05 -0.03 -0.04 -0.06 0.06 0.00 0.00 0.00 18 6 -0.03 -0.07 0.01 0.04 0.04 -0.07 0.00 0.00 0.00 19 6 0.06 0.16 0.13 -0.04 -0.10 -0.05 -0.01 -0.01 0.01 20 6 -0.08 -0.17 -0.08 0.06 0.14 0.03 0.00 0.00 -0.01 21 1 0.10 0.18 -0.11 -0.09 -0.17 0.04 -0.01 0.01 0.17 22 1 0.01 -0.04 -0.25 -0.02 -0.01 0.13 0.08 0.14 -0.09 23 6 0.04 -0.03 -0.15 -0.04 0.05 0.21 0.02 0.02 -0.02 24 6 -0.07 -0.01 0.18 0.09 0.00 -0.22 -0.01 -0.02 -0.01 25 6 0.06 0.00 -0.12 -0.06 0.01 0.13 0.00 0.00 0.00 26 6 -0.05 -0.01 0.08 0.05 0.00 -0.09 0.00 0.00 0.00 27 6 0.06 0.00 -0.10 -0.06 0.00 0.10 0.00 0.00 0.00 28 6 -0.03 0.03 0.09 0.03 -0.04 -0.09 0.00 0.00 0.00 29 6 0.03 0.01 -0.04 -0.02 0.00 0.04 0.01 0.00 -0.01 30 6 -0.06 -0.01 0.08 0.05 0.00 -0.08 0.01 0.03 0.01 31 1 0.08 0.03 -0.11 -0.07 -0.04 0.09 -0.11 -0.31 -0.15 32 1 -0.01 -0.05 -0.05 0.00 0.03 0.04 -0.07 0.05 0.17 33 1 -0.03 -0.09 -0.06 0.03 0.09 0.07 0.06 0.05 -0.03 34 1 -0.12 -0.05 0.11 0.11 0.05 -0.11 0.00 -0.01 -0.01 35 1 0.14 0.12 -0.17 -0.16 -0.16 0.19 0.09 0.29 0.16 36 1 0.06 0.15 0.07 -0.07 -0.20 -0.12 -0.19 -0.25 0.20 37 1 -0.10 -0.18 -0.11 -0.09 -0.17 -0.04 -0.01 0.01 -0.17 38 1 -0.01 0.04 -0.25 -0.02 -0.01 -0.13 0.08 0.14 0.09 39 1 0.12 0.05 0.11 0.11 0.05 0.11 0.00 -0.01 0.01 40 1 0.03 0.09 -0.06 0.03 0.09 -0.07 0.06 0.05 0.03 41 1 0.01 0.05 -0.05 0.00 0.03 -0.04 -0.07 0.05 -0.17 42 1 -0.08 -0.03 -0.11 -0.07 -0.04 -0.09 -0.11 -0.31 0.15 106 107 108 A B A Frequencies -- 3177.4125 3178.9169 3179.3687 Red. masses -- 1.0861 1.0862 1.0862 Frc consts -- 6.4605 6.4674 6.4691 IR Inten -- 1.0481 6.9020 4.1035 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 0.01 0.03 -0.01 0.01 0.03 -0.02 0.01 0.03 -0.02 3 6 0.01 -0.01 0.02 0.01 -0.01 0.02 0.01 -0.01 0.02 4 6 -0.01 0.00 0.00 -0.01 -0.01 0.00 -0.01 -0.01 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 0.02 0.02 -0.01 -0.01 -0.01 -0.02 -0.02 -0.02 10 6 -0.01 -0.03 0.01 0.00 0.01 0.00 0.01 0.02 -0.01 11 1 0.10 0.30 -0.16 -0.03 -0.08 0.04 -0.07 -0.21 0.11 12 1 -0.18 -0.25 -0.19 0.10 0.13 0.10 0.18 0.24 0.19 13 6 0.00 -0.01 0.00 0.01 0.02 0.01 0.01 0.01 0.01 14 6 0.00 0.00 0.01 0.00 0.00 -0.03 0.00 0.00 -0.01 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 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 0.01 0.00 0.01 0.02 -0.01 -0.01 -0.01 0.01 20 6 0.00 0.00 0.01 0.00 0.00 0.03 0.00 0.00 -0.01 21 1 0.00 0.00 -0.07 0.01 -0.02 -0.32 -0.01 0.01 0.13 22 1 -0.05 -0.09 0.06 -0.13 -0.22 0.15 0.08 0.13 -0.09 23 6 -0.02 -0.02 0.02 -0.01 -0.01 0.01 0.02 0.02 -0.02 24 6 0.01 0.03 0.01 0.00 0.01 0.00 -0.01 -0.02 -0.01 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 6 0.01 0.00 0.00 -0.01 -0.01 0.00 0.01 0.01 0.00 29 6 -0.01 0.01 0.02 0.01 -0.01 -0.02 -0.01 0.01 0.02 30 6 -0.01 -0.03 -0.01 0.01 0.03 0.02 -0.01 -0.03 -0.02 31 1 0.12 0.35 0.17 -0.12 -0.36 -0.18 0.12 0.36 0.18 32 1 0.08 -0.05 -0.19 -0.09 0.06 0.23 0.10 -0.07 -0.24 33 1 -0.06 -0.05 0.04 0.08 0.07 -0.05 -0.09 -0.07 0.06 34 1 0.01 0.01 0.01 -0.01 -0.02 -0.01 0.01 0.02 0.01 35 1 -0.10 -0.30 -0.16 -0.03 -0.08 -0.04 0.07 0.21 0.11 36 1 0.18 0.25 -0.19 0.10 0.13 -0.10 -0.18 -0.24 0.19 37 1 0.00 0.00 -0.07 0.01 -0.02 0.32 0.01 -0.01 0.13 38 1 0.05 0.09 0.06 -0.13 -0.22 -0.15 -0.08 -0.13 -0.09 39 1 -0.01 -0.01 0.01 -0.01 -0.02 0.01 -0.01 -0.02 0.01 40 1 0.06 0.05 0.04 0.08 0.07 0.05 0.09 0.07 0.06 41 1 -0.08 0.05 -0.19 -0.09 0.06 -0.23 -0.10 0.07 -0.24 42 1 -0.12 -0.35 0.17 -0.12 -0.36 0.18 -0.12 -0.36 0.18 109 110 111 B A A Frequencies -- 3180.4976 3182.2450 3191.5133 Red. masses -- 1.0861 1.0861 1.0898 Frc consts -- 6.4731 6.4800 6.5405 IR Inten -- 0.8340 0.0787 3.0902 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 0.01 -0.01 0.00 0.00 0.00 0.01 0.02 -0.01 3 6 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 -0.02 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.03 0.02 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 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 -0.01 -0.02 -0.01 0.01 0.01 0.01 0.00 0.00 0.00 10 6 0.01 0.02 -0.01 0.00 -0.01 0.01 0.00 0.00 0.00 11 1 -0.08 -0.25 0.14 0.05 0.16 -0.09 0.01 0.03 -0.01 12 1 0.16 0.22 0.17 -0.08 -0.11 -0.08 0.04 0.05 0.04 13 6 -0.01 -0.02 -0.01 0.02 0.03 0.02 0.00 0.00 0.00 14 6 0.00 0.00 0.03 0.00 0.00 -0.04 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 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 -0.01 -0.02 0.01 -0.02 -0.03 0.02 0.00 0.00 0.00 20 6 0.00 0.00 -0.03 0.00 0.00 -0.04 0.00 0.00 0.00 21 1 -0.02 0.02 0.40 -0.02 0.02 0.45 0.00 0.00 -0.02 22 1 0.12 0.22 -0.15 0.20 0.36 -0.24 0.00 0.00 0.00 23 6 -0.01 -0.02 0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 24 6 0.01 0.02 0.01 0.00 0.01 0.01 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 28 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.03 0.02 29 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 -0.02 30 6 0.00 0.01 0.01 0.00 0.00 0.00 -0.01 -0.02 -0.01 31 1 -0.05 -0.16 -0.08 -0.01 -0.04 -0.02 0.09 0.26 0.13 32 1 -0.05 0.03 0.12 -0.02 0.01 0.05 -0.10 0.07 0.25 33 1 0.05 0.04 -0.03 0.02 0.02 -0.01 0.39 0.32 -0.24 34 1 0.00 -0.01 0.00 0.00 0.00 0.00 -0.03 -0.07 -0.03 35 1 -0.08 -0.25 -0.14 -0.05 -0.16 -0.09 -0.01 -0.03 -0.01 36 1 0.16 0.22 -0.17 0.08 0.11 -0.08 -0.04 -0.05 0.04 37 1 -0.02 0.02 -0.40 0.02 -0.02 0.45 0.00 0.00 -0.02 38 1 0.12 0.22 0.15 -0.20 -0.36 -0.24 0.00 0.00 0.00 39 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.03 0.07 -0.03 40 1 0.05 0.04 0.03 -0.02 -0.02 -0.01 -0.39 -0.32 -0.24 41 1 -0.05 0.03 -0.12 0.02 -0.01 0.05 0.10 -0.07 0.25 42 1 -0.05 -0.16 0.08 0.01 0.04 -0.02 -0.09 -0.26 0.13 112 113 114 B B A Frequencies -- 3191.6038 3196.7790 3197.4908 Red. masses -- 1.0899 1.0965 1.0962 Frc consts -- 6.5412 6.6020 6.6031 IR Inten -- 19.2380 17.1530 5.4553 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 0.01 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.01 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.03 0.03 0.02 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.01 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 0.00 0.00 0.00 -0.01 -0.02 -0.02 -0.02 -0.02 -0.02 10 6 0.00 0.00 0.00 -0.01 -0.03 0.02 -0.01 -0.04 0.02 11 1 0.01 0.03 -0.02 0.11 0.35 -0.19 0.14 0.42 -0.23 12 1 0.04 0.06 0.04 0.16 0.21 0.17 0.21 0.28 0.22 13 6 0.00 0.00 0.00 0.01 0.02 0.01 0.01 0.01 0.01 14 6 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.00 0.02 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 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 0.01 0.02 -0.01 -0.01 -0.01 0.01 20 6 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 0.02 21 1 0.00 0.00 0.02 -0.01 0.02 0.32 0.01 -0.01 -0.22 22 1 0.00 -0.01 0.00 -0.14 -0.26 0.17 0.06 0.11 -0.07 23 6 0.00 0.00 0.00 -0.01 -0.02 0.02 0.02 0.02 -0.02 24 6 0.00 0.00 0.00 -0.01 -0.03 -0.02 0.01 0.04 0.02 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 6 0.03 0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 29 6 -0.01 0.00 0.02 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 0.00 0.00 0.00 31 1 -0.09 -0.26 -0.13 0.02 0.05 0.03 -0.02 -0.05 -0.03 32 1 0.10 -0.07 -0.25 0.00 0.00 -0.01 -0.01 0.01 0.02 33 1 -0.38 -0.32 0.24 0.05 0.04 -0.03 -0.05 -0.04 0.03 34 1 0.03 0.07 0.03 0.00 -0.01 0.00 0.00 0.01 0.00 35 1 0.01 0.03 0.02 0.11 0.35 0.19 -0.14 -0.42 -0.23 36 1 0.04 0.06 -0.04 0.16 0.21 -0.17 -0.21 -0.28 0.22 37 1 0.00 0.00 -0.02 -0.01 0.02 -0.32 -0.01 0.01 -0.22 38 1 0.00 -0.01 0.00 -0.14 -0.26 -0.17 -0.06 -0.11 -0.07 39 1 0.03 0.07 -0.03 0.00 -0.01 0.00 0.00 -0.01 0.00 40 1 -0.38 -0.32 -0.24 0.05 0.04 0.03 0.05 0.04 0.03 41 1 0.10 -0.07 0.25 0.00 0.00 0.01 0.01 -0.01 0.02 42 1 -0.09 -0.26 0.13 0.02 0.05 -0.03 0.02 0.05 -0.03 115 116 117 B A B Frequencies -- 3199.1765 3201.0284 3206.9710 Red. masses -- 1.0960 1.0958 1.0959 Frc consts -- 6.6093 6.6155 6.6409 IR Inten -- 84.4572 55.7668 20.6157 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 -0.01 -0.02 0.01 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 0.04 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.02 0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 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 0.01 0.02 0.02 -0.01 -0.01 -0.01 0.00 0.00 0.00 10 6 0.01 0.02 -0.01 0.00 -0.01 0.01 0.00 0.00 0.00 11 1 -0.09 -0.28 0.15 0.05 0.14 -0.08 0.01 0.03 -0.02 12 1 -0.17 -0.23 -0.18 0.10 0.14 0.10 0.01 0.01 0.01 13 6 0.02 0.03 0.02 -0.02 -0.03 -0.02 0.00 0.00 0.00 14 6 0.00 0.00 0.03 0.00 0.00 -0.04 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 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 0.02 0.03 -0.02 0.02 0.03 -0.02 0.00 0.00 0.00 20 6 0.00 0.00 -0.03 0.00 0.00 -0.04 0.00 0.00 0.00 21 1 -0.01 0.02 0.32 -0.02 0.02 0.47 0.00 0.00 0.00 22 1 -0.18 -0.32 0.21 -0.19 -0.34 0.22 0.00 0.00 0.00 23 6 0.01 0.02 -0.02 0.01 0.01 -0.01 0.00 0.00 0.00 24 6 0.01 0.02 0.01 0.00 0.01 0.01 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 28 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.02 -0.01 29 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 -0.04 30 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 -0.01 31 1 -0.01 -0.03 -0.01 0.00 -0.01 0.00 0.06 0.18 0.09 32 1 -0.01 0.01 0.02 -0.01 0.01 0.03 -0.20 0.14 0.49 33 1 -0.03 -0.02 0.02 -0.02 -0.02 0.02 -0.26 -0.22 0.16 34 1 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.07 0.04 35 1 -0.09 -0.28 -0.15 -0.05 -0.14 -0.08 0.01 0.03 0.02 36 1 -0.17 -0.23 0.18 -0.10 -0.14 0.10 0.01 0.01 -0.01 37 1 -0.01 0.02 -0.32 0.02 -0.02 0.47 0.00 0.00 0.00 38 1 -0.18 -0.32 -0.21 0.19 0.34 0.22 0.00 0.00 0.00 39 1 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.07 -0.04 40 1 -0.03 -0.02 -0.02 0.02 0.02 0.02 -0.26 -0.22 -0.16 41 1 -0.01 0.01 -0.02 0.01 -0.01 0.03 -0.20 0.14 -0.49 42 1 -0.01 -0.03 0.01 0.00 0.01 0.00 0.06 0.18 -0.09 118 119 120 A A B Frequencies -- 3207.3110 3245.9033 3246.4398 Red. masses -- 1.0959 1.0913 1.0914 Frc consts -- 6.6422 6.7741 6.7773 IR Inten -- 46.5033 0.3233 8.9210 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 0.01 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.02 0.01 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.02 -0.02 -0.01 0.01 0.01 0.01 -0.01 -0.01 -0.01 5 6 0.00 0.01 0.00 0.02 0.05 -0.03 -0.02 -0.05 0.03 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.01 -0.04 0.02 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.02 -0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 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 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.01 0.02 -0.01 0.00 0.00 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 -0.01 0.00 -0.02 -0.05 -0.03 -0.02 -0.05 -0.03 28 6 0.02 0.02 -0.01 -0.01 -0.01 0.01 -0.01 -0.01 0.01 29 6 0.02 -0.01 -0.04 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 0.00 0.00 0.00 31 1 0.06 0.19 0.09 0.00 -0.01 0.00 0.00 -0.01 -0.01 32 1 -0.19 0.14 0.49 0.01 -0.01 -0.02 0.01 -0.01 -0.02 33 1 -0.26 -0.22 0.16 0.08 0.07 -0.05 0.08 0.07 -0.05 34 1 0.03 0.07 0.04 0.23 0.58 0.31 0.23 0.58 0.31 35 1 0.01 0.04 0.02 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.02 0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 38 1 -0.01 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 39 1 -0.03 -0.07 0.04 -0.23 -0.58 0.31 0.23 0.58 -0.31 40 1 0.26 0.22 0.16 -0.08 -0.07 -0.05 0.08 0.07 0.05 41 1 0.19 -0.14 0.49 -0.01 0.01 -0.02 0.01 -0.01 0.02 42 1 -0.06 -0.19 0.09 0.00 0.01 0.00 0.00 -0.01 0.01 ------------------- - 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 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 6 and mass 12.00000 Atom 24 has atomic number 6 and mass 12.00000 Atom 25 has atomic number 6 and mass 12.00000 Atom 26 has atomic number 6 and mass 12.00000 Atom 27 has atomic number 6 and mass 12.00000 Atom 28 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 32 has atomic number 1 and mass 1.00783 Atom 33 has atomic number 1 and mass 1.00783 Atom 34 has atomic number 1 and mass 1.00783 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 1 and mass 1.00783 Atom 41 has atomic number 1 and mass 1.00783 Atom 42 has atomic number 1 and mass 1.00783 Molecular mass: 328.12520 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 6300.473207 7595.064075 11665.034991 X 0.063979 0.000000 0.997951 Y 0.997951 0.000000 -0.063979 Z 0.000000 1.000000 0.000000 This molecule is an asymmetric top. Rotational symmetry number 2. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.01375 0.01140 0.00743 Rotational constants (GHZ): 0.28645 0.23762 0.15471 Zero-point vibrational energy 879865.3 (Joules/Mol) 210.29286 (Kcal/Mol) Warning -- explicit consideration of 29 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 69.46 97.60 99.08 152.75 166.20 (Kelvin) 189.91 262.58 283.72 355.38 366.49 374.97 448.01 463.63 531.23 586.18 608.30 615.38 627.24 631.24 682.60 702.13 740.61 748.76 763.76 768.06 785.35 816.06 828.75 892.44 909.68 926.06 963.58 992.56 1011.87 1019.67 1080.41 1083.48 1095.04 1096.65 1107.15 1134.47 1154.74 1171.97 1176.52 1197.36 1214.40 1217.62 1240.95 1274.07 1277.42 1317.09 1337.23 1365.66 1374.59 1379.15 1383.82 1396.91 1399.21 1425.91 1426.34 1438.16 1525.30 1542.55 1547.34 1608.32 1646.20 1687.80 1699.53 1710.61 1714.57 1720.50 1721.18 1749.39 1757.42 1786.67 1790.22 1800.69 1807.93 1850.23 1882.84 1909.48 1972.35 1972.58 1993.02 2006.46 2012.36 2022.67 2066.92 2107.70 2109.52 2130.92 2139.00 2190.69 2204.71 2235.54 2250.48 2265.36 2302.56 2343.68 2385.63 2396.55 2396.62 2413.35 2414.11 4571.32 4571.58 4573.75 4574.40 4576.02 4578.54 4591.87 4592.00 4599.45 4600.47 4602.90 4605.56 4614.11 4614.60 4670.13 4670.90 Zero-point correction= 0.335123 (Hartree/Particle) Thermal correction to Energy= 0.352466 Thermal correction to Enthalpy= 0.353410 Thermal correction to Gibbs Free Energy= 0.291588 Sum of electronic and zero-point Energies= -1000.107839 Sum of electronic and thermal Energies= -1000.090496 Sum of electronic and thermal Enthalpies= -1000.089552 Sum of electronic and thermal Free Energies= -1000.151373 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 221.176 75.570 130.115 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.260 Rotational 0.889 2.981 33.300 Vibrational 219.398 69.609 53.555 Vibration 1 0.595 1.978 4.887 Vibration 2 0.598 1.970 4.215 Vibration 3 0.598 1.969 4.186 Vibration 4 0.605 1.944 3.338 Vibration 5 0.608 1.937 3.174 Vibration 6 0.612 1.921 2.917 Vibration 7 0.630 1.864 2.303 Vibration 8 0.637 1.844 2.159 Vibration 9 0.661 1.768 1.752 Vibration 10 0.665 1.755 1.698 Vibration 11 0.669 1.745 1.658 Vibration 12 0.700 1.652 1.355 Vibration 13 0.707 1.631 1.299 Vibration 14 0.742 1.535 1.083 Vibration 15 0.772 1.454 0.936 Vibration 16 0.785 1.421 0.883 Vibration 17 0.789 1.410 0.866 Vibration 18 0.796 1.392 0.839 Vibration 19 0.799 1.386 0.831 Vibration 20 0.831 1.307 0.725 Vibration 21 0.844 1.277 0.689 Vibration 22 0.870 1.217 0.622 Vibration 23 0.875 1.205 0.609 Vibration 24 0.886 1.182 0.585 Vibration 25 0.889 1.175 0.579 Vibration 26 0.901 1.149 0.553 Vibration 27 0.923 1.102 0.510 Vibration 28 0.932 1.083 0.493 Vibration 29 0.980 0.989 0.416 Q Log10(Q) Ln(Q) Total Bot 0.756971-134 -134.120921 -308.824833 Total V=0 0.105837D+21 20.024636 46.108428 Vib (Bot) 0.766219-149 -149.115647 -343.351467 Vib (Bot) 1 0.428274D+01 0.631722 1.454594 Vib (Bot) 2 0.304114D+01 0.483037 1.112233 Vib (Bot) 3 0.299544D+01 0.476460 1.097091 Vib (Bot) 4 0.193076D+01 0.285727 0.657911 Vib (Bot) 5 0.177085D+01 0.248182 0.571460 Vib (Bot) 6 0.154373D+01 0.188571 0.434201 Vib (Bot) 7 0.109959D+01 0.041229 0.094933 Vib (Bot) 8 0.101224D+01 0.005284 0.012166 Vib (Bot) 9 0.791274D+00 -0.101673 -0.234111 Vib (Bot) 10 0.764474D+00 -0.116637 -0.268567 Vib (Bot) 11 0.745054D+00 -0.127812 -0.294298 Vib (Bot) 12 0.606774D+00 -0.216973 -0.499598 Vib (Bot) 13 0.582581D+00 -0.234644 -0.540288 Vib (Bot) 14 0.493348D+00 -0.306847 -0.706541 Vib (Bot) 15 0.435088D+00 -0.361423 -0.832207 Vib (Bot) 16 0.414428D+00 -0.382551 -0.880856 Vib (Bot) 17 0.408103D+00 -0.389230 -0.896235 Vib (Bot) 18 0.397811D+00 -0.400323 -0.921778 Vib (Bot) 19 0.394419D+00 -0.404042 -0.930342 Vib (Bot) 20 0.354203D+00 -0.450748 -1.037886 Vib (Bot) 21 0.340351D+00 -0.468073 -1.077778 Vib (Bot) 22 0.315085D+00 -0.501572 -1.154912 Vib (Bot) 23 0.310045D+00 -0.508575 -1.171037 Vib (Bot) 24 0.301037D+00 -0.521380 -1.200522 Vib (Bot) 25 0.298518D+00 -0.525030 -1.208927 Vib (Bot) 26 0.288646D+00 -0.539635 -1.242555 Vib (Bot) 27 0.272101D+00 -0.565269 -1.301581 Vib (Bot) 28 0.265604D+00 -0.575765 -1.325749 Vib (Bot) 29 0.235696D+00 -0.627647 -1.445210 Vib (V=0) 0.107130D+06 5.029909 11.581794 Vib (V=0) 1 0.481183D+01 0.682310 1.571078 Vib (V=0) 2 0.358197D+01 0.554122 1.275913 Vib (V=0) 3 0.353688D+01 0.548621 1.263246 Vib (V=0) 4 0.249445D+01 0.396974 0.914067 Vib (V=0) 5 0.234009D+01 0.369232 0.850187 Vib (V=0) 6 0.212268D+01 0.326885 0.752681 Vib (V=0) 7 0.170793D+01 0.232469 0.535280 Vib (V=0) 8 0.162900D+01 0.211920 0.487964 Vib (V=0) 9 0.143601D+01 0.157157 0.361868 Vib (V=0) 10 0.141347D+01 0.150286 0.346045 Vib (V=0) 11 0.139728D+01 0.145282 0.334525 Vib (V=0) 12 0.128624D+01 0.109322 0.251724 Vib (V=0) 13 0.126772D+01 0.103025 0.237223 Vib (V=0) 14 0.120242D+01 0.080056 0.184335 Vib (V=0) 15 0.116280D+01 0.065504 0.150829 Vib (V=0) 16 0.114942D+01 0.060480 0.139260 Vib (V=0) 17 0.114541D+01 0.058959 0.135759 Vib (V=0) 18 0.113895D+01 0.056504 0.130104 Vib (V=0) 19 0.113684D+01 0.055700 0.128253 Vib (V=0) 20 0.111275D+01 0.046397 0.106832 Vib (V=0) 21 0.110485D+01 0.043302 0.099706 Vib (V=0) 22 0.109100D+01 0.037824 0.087093 Vib (V=0) 23 0.108833D+01 0.036759 0.084641 Vib (V=0) 24 0.108363D+01 0.034881 0.080316 Vib (V=0) 25 0.108233D+01 0.034361 0.079120 Vib (V=0) 26 0.107734D+01 0.032351 0.074491 Vib (V=0) 27 0.106924D+01 0.029077 0.066952 Vib (V=0) 28 0.106617D+01 0.027825 0.064070 Vib (V=0) 29 0.105277D+01 0.022333 0.051423 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.233622D+09 8.368515 19.269217 Rotational 0.422875D+07 6.626212 15.257416 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002807 0.000010470 0.000009116 2 6 -0.000009326 -0.000010061 -0.000012385 3 6 0.000018275 -0.000006013 0.000004168 4 6 -0.000008891 0.000012077 0.000019245 5 6 -0.000009477 -0.000020306 -0.000018881 6 6 0.000005182 0.000006486 -0.000001417 7 6 -0.000002320 -0.000004705 0.000004055 8 6 -0.000006272 -0.000003572 0.000001190 9 6 0.000006878 0.000000378 -0.000008368 10 6 -0.000001776 -0.000009549 0.000010711 11 1 -0.000000872 0.000004700 -0.000003286 12 1 -0.000000248 -0.000004117 0.000000065 13 6 -0.000014594 -0.000005360 0.000002062 14 6 0.000011370 0.000004381 -0.000004929 15 6 -0.000000076 0.000001278 -0.000003459 16 6 0.000000098 -0.000001658 0.000004488 17 6 0.000002540 0.000000972 0.000006046 18 6 0.000006363 0.000002030 0.000002984 19 6 0.000014738 0.000002940 0.000004487 20 6 -0.000011612 -0.000000286 -0.000006151 21 1 0.000000369 0.000000977 0.000001858 22 1 -0.000002241 -0.000001478 -0.000000725 23 6 -0.000007199 0.000005054 -0.000006332 24 6 0.000002322 0.000000319 0.000014268 25 6 0.000003006 -0.000013840 0.000000006 26 6 -0.000005325 -0.000004081 -0.000005092 27 6 0.000009031 0.000027836 -0.000001498 28 6 0.000009452 -0.000021558 0.000006416 29 6 -0.000018014 0.000001601 0.000007774 30 6 0.000008985 0.000015827 -0.000003220 31 1 0.000000216 -0.000002897 -0.000004754 32 1 0.000003880 -0.000001658 -0.000003609 33 1 -0.000001301 0.000010184 0.000003713 34 1 -0.000007452 -0.000003216 -0.000006547 35 1 0.000000678 -0.000001423 -0.000005582 36 1 0.000000309 0.000003089 0.000002715 37 1 -0.000000311 -0.000001955 0.000000789 38 1 0.000002232 0.000001626 0.000000324 39 1 0.000007240 0.000006805 -0.000003166 40 1 0.000001298 -0.000010133 -0.000003851 41 1 -0.000003992 0.000003551 -0.000001512 42 1 -0.000000358 0.000005288 -0.000001717 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027836 RMS 0.000007631 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000013210 RMS 0.000004235 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 --- 0.01131 0.01134 0.01312 0.01366 0.01547 Eigenvalues --- 0.01604 0.01689 0.01713 0.01750 0.01796 Eigenvalues --- 0.01837 0.01853 0.01911 0.01961 0.02003 Eigenvalues --- 0.02067 0.02097 0.02129 0.02209 0.02241 Eigenvalues --- 0.02253 0.02296 0.02330 0.02347 0.02349 Eigenvalues --- 0.02387 0.02398 0.02439 0.02475 0.02514 Eigenvalues --- 0.02542 0.02607 0.02662 0.02677 0.02704 Eigenvalues --- 0.02748 0.02801 0.03134 0.06239 0.11163 Eigenvalues --- 0.11174 0.11445 0.11570 0.11671 0.11771 Eigenvalues --- 0.12062 0.12162 0.12322 0.12461 0.12533 Eigenvalues --- 0.12536 0.12577 0.12660 0.12863 0.12870 Eigenvalues --- 0.17130 0.17536 0.17937 0.18017 0.18803 Eigenvalues --- 0.18855 0.19048 0.19200 0.19232 0.19638 Eigenvalues --- 0.19667 0.19767 0.19818 0.19860 0.19865 Eigenvalues --- 0.20170 0.22184 0.23551 0.23803 0.25622 Eigenvalues --- 0.26494 0.27072 0.28153 0.28454 0.31682 Eigenvalues --- 0.31842 0.34301 0.35157 0.35630 0.35701 Eigenvalues --- 0.35906 0.35925 0.35961 0.36000 0.36024 Eigenvalues --- 0.36051 0.36072 0.36104 0.36141 0.36170 Eigenvalues --- 0.36193 0.36295 0.36980 0.37159 0.37210 Eigenvalues --- 0.37988 0.38852 0.39038 0.40875 0.41221 Eigenvalues --- 0.42789 0.42815 0.43743 0.44024 0.44230 Eigenvalues --- 0.44378 0.48644 0.48680 0.51002 0.51088 Eigenvalues --- 0.51520 0.52033 0.52787 0.53043 0.55458 Angle between quadratic step and forces= 60.18 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00030310 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.65D-10 for atom 35. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67621 -0.00001 0.00000 -0.00003 -0.00003 2.67618 R2 2.70436 0.00000 0.00000 0.00003 0.00003 2.70438 R3 2.70197 0.00000 0.00000 -0.00001 -0.00001 2.70196 R4 2.60557 0.00001 0.00000 0.00003 0.00003 2.60560 R5 2.05532 0.00000 0.00000 0.00000 0.00000 2.05532 R6 2.66148 -0.00001 0.00000 -0.00003 -0.00003 2.66145 R7 2.05339 0.00000 0.00000 0.00000 0.00000 2.05339 R8 2.61025 0.00001 0.00000 0.00004 0.00004 2.61029 R9 2.05340 0.00000 0.00000 0.00000 0.00000 2.05339 R10 2.67925 -0.00001 0.00000 -0.00003 -0.00003 2.67922 R11 2.04476 0.00001 0.00000 0.00001 0.00001 2.04477 R12 2.75761 -0.00001 0.00000 -0.00001 -0.00001 2.75760 R13 2.68741 0.00000 0.00000 0.00001 0.00001 2.68742 R14 2.75025 0.00000 0.00000 0.00002 0.00002 2.75027 R15 2.70565 0.00000 0.00000 -0.00002 -0.00002 2.70563 R16 2.69257 0.00000 0.00000 0.00000 0.00000 2.69257 R17 2.57159 0.00001 0.00000 0.00001 0.00001 2.57160 R18 2.05474 0.00000 0.00000 0.00000 0.00000 2.05474 R19 2.05464 0.00000 0.00000 0.00000 0.00000 2.05464 R20 2.57818 0.00001 0.00000 0.00002 0.00002 2.57820 R21 2.05427 0.00000 0.00000 -0.00001 -0.00001 2.05426 R22 2.69223 0.00000 0.00000 0.00000 0.00000 2.69223 R23 2.05440 0.00000 0.00000 0.00000 0.00000 2.05440 R24 2.70088 0.00000 0.00000 0.00001 0.00001 2.70089 R25 2.69223 0.00000 0.00000 0.00000 0.00000 2.69223 R26 2.75025 0.00000 0.00000 0.00002 0.00002 2.75027 R27 2.68741 0.00000 0.00000 0.00001 0.00001 2.68742 R28 2.75761 -0.00001 0.00000 -0.00001 -0.00001 2.75760 R29 2.69257 0.00000 0.00000 0.00000 0.00000 2.69257 R30 2.70565 0.00000 0.00000 -0.00002 -0.00002 2.70563 R31 2.57818 0.00001 0.00000 0.00002 0.00002 2.57820 R32 2.05427 0.00000 0.00000 -0.00001 -0.00001 2.05426 R33 2.05440 0.00000 0.00000 0.00000 0.00000 2.05440 R34 2.57159 0.00001 0.00000 0.00001 0.00001 2.57160 R35 2.05474 0.00000 0.00000 0.00000 0.00000 2.05474 R36 2.70197 0.00000 0.00000 -0.00001 -0.00001 2.70196 R37 2.05464 0.00000 0.00000 0.00000 0.00000 2.05464 R38 2.70436 0.00000 0.00000 0.00003 0.00003 2.70438 R39 2.67621 -0.00001 0.00000 -0.00003 -0.00003 2.67618 R40 2.67925 -0.00001 0.00000 -0.00003 -0.00003 2.67922 R41 2.61025 0.00001 0.00000 0.00004 0.00004 2.61029 R42 2.04476 0.00001 0.00000 0.00001 0.00001 2.04477 R43 2.66148 -0.00001 0.00000 -0.00003 -0.00003 2.66145 R44 2.05340 0.00000 0.00000 0.00000 0.00000 2.05339 R45 2.60557 0.00001 0.00000 0.00003 0.00003 2.60560 R46 2.05339 0.00000 0.00000 0.00000 0.00000 2.05339 R47 2.05532 0.00000 0.00000 0.00000 0.00000 2.05532 A1 2.09255 0.00000 0.00000 0.00001 0.00001 2.09256 A2 2.09852 0.00000 0.00000 0.00001 0.00001 2.09853 A3 2.09050 0.00000 0.00000 0.00000 0.00000 2.09050 A4 2.11413 0.00000 0.00000 0.00001 0.00001 2.11414 A5 2.06590 0.00000 0.00000 -0.00001 -0.00001 2.06589 A6 2.10267 0.00000 0.00000 -0.00001 -0.00001 2.10266 A7 2.08187 0.00000 0.00000 -0.00001 -0.00001 2.08186 A8 2.10212 0.00000 0.00000 -0.00003 -0.00003 2.10209 A9 2.09878 0.00000 0.00000 0.00004 0.00004 2.09883 A10 2.10475 0.00000 0.00000 0.00000 0.00000 2.10475 A11 2.09306 0.00001 0.00000 0.00005 0.00005 2.09311 A12 2.08535 0.00000 0.00000 -0.00005 -0.00005 2.08530 A13 2.12459 0.00000 0.00000 0.00001 0.00001 2.12460 A14 2.07593 0.00000 0.00000 -0.00004 -0.00004 2.07589 A15 2.08234 0.00000 0.00000 0.00003 0.00003 2.08237 A16 2.04449 0.00001 0.00000 -0.00001 -0.00001 2.04448 A17 2.08407 0.00000 0.00000 0.00002 0.00002 2.08410 A18 2.15152 -0.00001 0.00000 0.00000 0.00000 2.15152 A19 2.04238 0.00001 0.00000 0.00001 0.00001 2.04239 A20 2.17716 -0.00001 0.00000 -0.00001 -0.00001 2.17715 A21 2.05898 0.00000 0.00000 0.00000 0.00000 2.05898 A22 2.10040 0.00000 0.00000 0.00000 0.00000 2.10040 A23 2.09989 0.00000 0.00000 0.00001 0.00001 2.09990 A24 2.08187 0.00000 0.00000 -0.00002 -0.00002 2.08185 A25 2.11650 0.00000 0.00000 0.00002 0.00002 2.11652 A26 2.06015 0.00000 0.00000 0.00000 0.00000 2.06015 A27 2.10651 0.00000 0.00000 -0.00002 -0.00002 2.10649 A28 2.09807 0.00000 0.00000 0.00000 0.00000 2.09807 A29 2.07292 0.00000 0.00000 0.00003 0.00003 2.07295 A30 2.10952 0.00000 0.00000 -0.00003 -0.00003 2.10949 A31 2.09729 0.00000 0.00000 -0.00002 -0.00002 2.09726 A32 2.07121 0.00000 0.00000 0.00001 0.00001 2.07122 A33 2.11092 0.00000 0.00000 0.00000 0.00000 2.11092 A34 2.10406 0.00000 0.00000 0.00000 0.00000 2.10406 A35 2.11091 0.00000 0.00000 0.00000 0.00000 2.11091 A36 2.06748 0.00000 0.00000 0.00000 0.00000 2.06748 A37 2.09731 0.00000 0.00000 0.00001 0.00001 2.09732 A38 2.08856 0.00000 0.00000 -0.00002 -0.00002 2.08854 A39 2.09731 0.00000 0.00000 0.00001 0.00001 2.09732 A40 2.03943 0.00000 0.00000 -0.00002 -0.00002 2.03940 A41 2.20433 0.00000 0.00000 0.00005 0.00005 2.20438 A42 2.03943 0.00000 0.00000 -0.00002 -0.00002 2.03940 A43 2.05898 0.00000 0.00000 0.00000 0.00000 2.05898 A44 2.17716 -0.00001 0.00000 -0.00001 -0.00001 2.17715 A45 2.04238 0.00001 0.00000 0.00001 0.00001 2.04239 A46 2.09989 0.00000 0.00000 0.00001 0.00001 2.09990 A47 2.10040 0.00000 0.00000 0.00000 0.00000 2.10040 A48 2.08187 0.00000 0.00000 -0.00002 -0.00002 2.08185 A49 2.09729 0.00000 0.00000 -0.00002 -0.00002 2.09726 A50 2.07121 0.00000 0.00000 0.00001 0.00001 2.07122 A51 2.11092 0.00000 0.00000 0.00000 0.00000 2.11092 A52 2.10406 0.00000 0.00000 0.00000 0.00000 2.10406 A53 2.06748 0.00000 0.00000 0.00000 0.00000 2.06748 A54 2.11091 0.00000 0.00000 0.00000 0.00000 2.11091 A55 2.11650 0.00000 0.00000 0.00002 0.00002 2.11652 A56 2.06015 0.00000 0.00000 0.00000 0.00000 2.06015 A57 2.10651 0.00000 0.00000 -0.00002 -0.00002 2.10649 A58 2.09807 0.00000 0.00000 0.00000 0.00000 2.09807 A59 2.10952 0.00000 0.00000 -0.00003 -0.00003 2.10949 A60 2.07292 0.00000 0.00000 0.00003 0.00003 2.07295 A61 2.09050 0.00000 0.00000 0.00000 0.00000 2.09050 A62 2.09852 0.00000 0.00000 0.00001 0.00001 2.09853 A63 2.09255 0.00000 0.00000 0.00001 0.00001 2.09256 A64 2.08407 0.00000 0.00000 0.00002 0.00002 2.08410 A65 2.15152 -0.00001 0.00000 0.00000 0.00000 2.15152 A66 2.04449 0.00001 0.00000 -0.00001 -0.00001 2.04448 A67 2.12459 0.00000 0.00000 0.00001 0.00001 2.12460 A68 2.08234 0.00000 0.00000 0.00003 0.00003 2.08237 A69 2.07593 0.00000 0.00000 -0.00004 -0.00004 2.07589 A70 2.10475 0.00000 0.00000 0.00000 0.00000 2.10475 A71 2.08535 0.00000 0.00000 -0.00005 -0.00005 2.08530 A72 2.09306 0.00001 0.00000 0.00005 0.00005 2.09311 A73 2.08187 0.00000 0.00000 -0.00001 -0.00001 2.08186 A74 2.09878 0.00000 0.00000 0.00004 0.00004 2.09883 A75 2.10212 0.00000 0.00000 -0.00003 -0.00003 2.10209 A76 2.11413 0.00000 0.00000 0.00001 0.00001 2.11414 A77 2.06590 0.00000 0.00000 -0.00001 -0.00001 2.06589 A78 2.10267 0.00000 0.00000 -0.00001 -0.00001 2.10266 D1 0.05639 0.00000 0.00000 -0.00015 -0.00015 0.05624 D2 -3.11881 0.00000 0.00000 -0.00020 -0.00020 -3.11901 D3 -3.02410 -0.00001 0.00000 -0.00033 -0.00033 -3.02443 D4 0.08389 -0.00001 0.00000 -0.00039 -0.00039 0.08351 D5 -0.09544 0.00000 0.00000 0.00013 0.00013 -0.09531 D6 3.12799 0.00000 0.00000 -0.00003 -0.00003 3.12796 D7 2.98533 0.00001 0.00000 0.00031 0.00031 2.98564 D8 -0.07443 0.00000 0.00000 0.00015 0.00015 -0.07428 D9 2.97653 0.00001 0.00000 0.00023 0.00023 2.97676 D10 -0.08715 0.00000 0.00000 0.00025 0.00025 -0.08690 D11 -0.10403 0.00000 0.00000 0.00005 0.00005 -0.10398 D12 3.11548 0.00000 0.00000 0.00007 0.00007 3.11555 D13 0.01689 0.00000 0.00000 0.00006 0.00006 0.01695 D14 3.12777 0.00000 0.00000 -0.00002 -0.00002 3.12774 D15 -3.09039 0.00000 0.00000 0.00011 0.00011 -3.09028 D16 0.02048 0.00000 0.00000 0.00003 0.00003 0.02051 D17 -0.04854 0.00000 0.00000 0.00005 0.00005 -0.04848 D18 3.08604 0.00000 0.00000 0.00021 0.00021 3.08625 D19 3.12371 0.00000 0.00000 0.00014 0.00014 3.12385 D20 -0.02489 0.00000 0.00000 0.00030 0.00030 -0.02460 D21 0.00588 0.00000 0.00000 -0.00007 -0.00007 0.00581 D22 3.11994 0.00000 0.00000 -0.00019 -0.00019 3.11975 D23 -3.12873 0.00000 0.00000 -0.00023 -0.00023 -3.12896 D24 -0.01467 0.00000 0.00000 -0.00035 -0.00035 -0.01502 D25 0.06550 0.00000 0.00000 -0.00002 -0.00002 0.06548 D26 3.12181 0.00000 0.00000 0.00015 0.00015 3.12197 D27 -3.04846 0.00000 0.00000 0.00010 0.00010 -3.04836 D28 0.00786 0.00000 0.00000 0.00027 0.00027 0.00812 D29 0.25280 -0.00001 0.00000 -0.00023 -0.00023 0.25257 D30 -2.99488 0.00000 0.00000 -0.00028 -0.00028 -2.99517 D31 -2.80167 -0.00001 0.00000 -0.00040 -0.00040 -2.80208 D32 0.23383 -0.00001 0.00000 -0.00046 -0.00046 0.23337 D33 -0.26395 0.00000 0.00000 0.00013 0.00013 -0.26382 D34 2.82854 0.00000 0.00000 0.00001 0.00001 2.82855 D35 2.97632 0.00000 0.00000 0.00018 0.00018 2.97650 D36 -0.21437 0.00000 0.00000 0.00006 0.00006 -0.21431 D37 -2.63695 -0.00001 0.00000 0.00008 0.00008 -2.63687 D38 0.50464 -0.00001 0.00000 0.00008 0.00008 0.50472 D39 0.39762 0.00000 0.00000 0.00003 0.00003 0.39765 D40 -2.74397 0.00000 0.00000 0.00003 0.00003 -2.74394 D41 0.09352 0.00000 0.00000 0.00007 0.00007 0.09359 D42 -3.05494 0.00000 0.00000 0.00004 0.00004 -3.05489 D43 -2.99947 0.00000 0.00000 0.00019 0.00019 -2.99929 D44 0.13526 0.00000 0.00000 0.00016 0.00016 0.13542 D45 -0.07614 0.00000 0.00000 -0.00011 -0.00011 -0.07626 D46 -3.12544 0.00000 0.00000 0.00002 0.00002 -3.12542 D47 3.01687 0.00000 0.00000 -0.00023 -0.00023 3.01664 D48 -0.03244 0.00000 0.00000 -0.00009 -0.00009 -0.03253 D49 0.09678 0.00000 0.00000 -0.00016 -0.00016 0.09662 D50 -3.12438 0.00000 0.00000 -0.00018 -0.00018 -3.12456 D51 -3.03776 0.00000 0.00000 -0.00013 -0.00013 -3.03790 D52 0.02426 0.00000 0.00000 -0.00015 -0.00015 0.02411 D53 0.17509 0.00000 0.00000 0.00007 0.00007 0.17516 D54 -3.00839 0.00000 0.00000 0.00004 0.00004 -3.00836 D55 -3.06092 0.00000 0.00000 -0.00007 -0.00007 -3.06099 D56 0.03878 0.00000 0.00000 -0.00010 -0.00010 0.03868 D57 0.02321 0.00000 0.00000 0.00003 0.00003 0.02324 D58 -3.11838 0.00000 0.00000 0.00003 0.00003 -3.11836 D59 -3.07752 0.00000 0.00000 0.00006 0.00006 -3.07746 D60 0.06407 0.00000 0.00000 0.00006 0.00006 0.06413 D61 -0.30853 0.00000 0.00000 -0.00008 -0.00008 -0.30860 D62 2.83307 0.00000 0.00000 -0.00008 -0.00008 2.83299 D63 2.83307 0.00000 0.00000 -0.00008 -0.00008 2.83299 D64 -0.30853 0.00000 0.00000 -0.00008 -0.00008 -0.30860 D65 -3.11838 0.00000 0.00000 0.00003 0.00003 -3.11836 D66 0.06407 0.00000 0.00000 0.00006 0.00006 0.06413 D67 0.02321 0.00000 0.00000 0.00003 0.00003 0.02324 D68 -3.07752 0.00000 0.00000 0.00006 0.00006 -3.07746 D69 -2.74397 0.00000 0.00000 0.00003 0.00003 -2.74394 D70 0.50464 -0.00001 0.00000 0.00008 0.00008 0.50472 D71 0.39762 0.00000 0.00000 0.00003 0.00003 0.39765 D72 -2.63695 -0.00001 0.00000 0.00008 0.00008 -2.63687 D73 -0.21437 0.00000 0.00000 0.00006 0.00006 -0.21431 D74 2.97632 0.00000 0.00000 0.00018 0.00018 2.97650 D75 2.82854 0.00000 0.00000 0.00001 0.00001 2.82855 D76 -0.26395 0.00000 0.00000 0.00013 0.00013 -0.26382 D77 -2.99488 0.00000 0.00000 -0.00028 -0.00028 -2.99517 D78 0.23383 -0.00001 0.00000 -0.00046 -0.00046 0.23337 D79 0.25280 -0.00001 0.00000 -0.00023 -0.00023 0.25257 D80 -2.80167 -0.00001 0.00000 -0.00040 -0.00040 -2.80208 D81 -0.07614 0.00000 0.00000 -0.00011 -0.00011 -0.07626 D82 -3.12544 0.00000 0.00000 0.00002 0.00002 -3.12542 D83 3.01687 0.00000 0.00000 -0.00023 -0.00023 3.01664 D84 -0.03244 0.00000 0.00000 -0.00009 -0.00009 -0.03253 D85 0.09352 0.00000 0.00000 0.00007 0.00007 0.09359 D86 -3.05494 0.00000 0.00000 0.00004 0.00004 -3.05489 D87 -2.99947 0.00000 0.00000 0.00019 0.00019 -2.99929 D88 0.13526 0.00000 0.00000 0.00016 0.00016 0.13542 D89 0.17509 0.00000 0.00000 0.00007 0.00007 0.17516 D90 -3.00839 0.00000 0.00000 0.00004 0.00004 -3.00836 D91 -3.06092 0.00000 0.00000 -0.00007 -0.00007 -3.06099 D92 0.03878 0.00000 0.00000 -0.00010 -0.00010 0.03868 D93 0.09678 0.00000 0.00000 -0.00016 -0.00016 0.09662 D94 -3.12438 0.00000 0.00000 -0.00018 -0.00018 -3.12456 D95 -3.03776 0.00000 0.00000 -0.00013 -0.00013 -3.03790 D96 0.02426 0.00000 0.00000 -0.00015 -0.00015 0.02411 D97 -0.10403 0.00000 0.00000 0.00005 0.00005 -0.10398 D98 2.97653 0.00001 0.00000 0.00023 0.00023 2.97676 D99 3.11548 0.00000 0.00000 0.00007 0.00007 3.11555 D100 -0.08715 0.00000 0.00000 0.00025 0.00025 -0.08690 D101 -0.07443 0.00000 0.00000 0.00015 0.00015 -0.07428 D102 2.98533 0.00001 0.00000 0.00031 0.00031 2.98564 D103 3.12799 0.00000 0.00000 -0.00003 -0.00003 3.12796 D104 -0.09544 0.00000 0.00000 0.00013 0.00013 -0.09531 D105 -3.02410 -0.00001 0.00000 -0.00033 -0.00033 -3.02443 D106 0.08389 -0.00001 0.00000 -0.00039 -0.00039 0.08351 D107 0.05639 0.00000 0.00000 -0.00015 -0.00015 0.05624 D108 -3.11881 0.00000 0.00000 -0.00020 -0.00020 -3.11901 D109 3.12181 0.00000 0.00000 0.00015 0.00015 3.12197 D110 0.00786 0.00000 0.00000 0.00027 0.00027 0.00812 D111 0.06550 0.00000 0.00000 -0.00002 -0.00002 0.06548 D112 -3.04846 0.00000 0.00000 0.00010 0.00010 -3.04836 D113 0.00588 0.00000 0.00000 -0.00007 -0.00007 0.00581 D114 -3.12873 0.00000 0.00000 -0.00023 -0.00023 -3.12896 D115 3.11994 0.00000 0.00000 -0.00019 -0.00019 3.11975 D116 -0.01467 0.00000 0.00000 -0.00035 -0.00035 -0.01502 D117 -0.04854 0.00000 0.00000 0.00005 0.00005 -0.04848 D118 3.12371 0.00000 0.00000 0.00014 0.00014 3.12385 D119 3.08604 0.00000 0.00000 0.00021 0.00021 3.08625 D120 -0.02489 0.00000 0.00000 0.00030 0.00030 -0.02460 D121 0.01689 0.00000 0.00000 0.00006 0.00006 0.01695 D122 -3.09039 0.00000 0.00000 0.00011 0.00011 -3.09028 D123 3.12777 0.00000 0.00000 -0.00002 -0.00002 3.12774 D124 0.02048 0.00000 0.00000 0.00003 0.00003 0.02051 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001664 0.001800 YES RMS Displacement 0.000303 0.001200 YES Predicted change in Energy=-3.285530D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4162 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4311 -DE/DX = 0.0 ! ! R3 R(1,10) 1.4298 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3788 -DE/DX = 0.0 ! ! R5 R(2,42) 1.0876 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4084 -DE/DX = 0.0 ! ! R7 R(3,41) 1.0866 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3813 -DE/DX = 0.0 ! ! R9 R(4,40) 1.0866 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4178 -DE/DX = 0.0 ! ! R11 R(5,39) 1.082 -DE/DX = 0.0 ! ! R12 R(6,7) 1.4593 -DE/DX = 0.0 ! ! R13 R(7,8) 1.4221 -DE/DX = 0.0 ! ! R14 R(7,16) 1.4554 -DE/DX = 0.0 ! ! R15 R(8,9) 1.4318 -DE/DX = 0.0 ! ! R16 R(8,13) 1.4248 -DE/DX = 0.0 ! ! R17 R(9,10) 1.3608 -DE/DX = 0.0 ! ! R18 R(9,12) 1.0873 -DE/DX = 0.0 ! ! R19 R(10,11) 1.0873 -DE/DX = 0.0 ! ! R20 R(13,14) 1.3643 -DE/DX = 0.0 ! ! R21 R(13,38) 1.0871 -DE/DX = 0.0 ! ! R22 R(14,15) 1.4247 -DE/DX = 0.0 ! ! R23 R(14,37) 1.0871 -DE/DX = 0.0 ! ! R24 R(15,16) 1.4292 -DE/DX = 0.0 ! ! R25 R(15,20) 1.4247 -DE/DX = 0.0 ! ! R26 R(16,17) 1.4554 -DE/DX = 0.0 ! ! R27 R(17,18) 1.4221 -DE/DX = 0.0 ! ! R28 R(17,26) 1.4593 -DE/DX = 0.0 ! ! R29 R(18,19) 1.4248 -DE/DX = 0.0 ! ! R30 R(18,23) 1.4318 -DE/DX = 0.0 ! ! R31 R(19,20) 1.3643 -DE/DX = 0.0 ! ! R32 R(19,22) 1.0871 -DE/DX = 0.0 ! ! R33 R(20,21) 1.0871 -DE/DX = 0.0 ! ! R34 R(23,24) 1.3608 -DE/DX = 0.0 ! ! R35 R(23,36) 1.0873 -DE/DX = 0.0 ! ! R36 R(24,25) 1.4298 -DE/DX = 0.0 ! ! R37 R(24,35) 1.0873 -DE/DX = 0.0 ! ! R38 R(25,26) 1.4311 -DE/DX = 0.0 ! ! R39 R(25,30) 1.4162 -DE/DX = 0.0 ! ! R40 R(26,27) 1.4178 -DE/DX = 0.0 ! ! R41 R(27,28) 1.3813 -DE/DX = 0.0 ! ! R42 R(27,34) 1.082 -DE/DX = 0.0 ! ! R43 R(28,29) 1.4084 -DE/DX = 0.0 ! ! R44 R(28,33) 1.0866 -DE/DX = 0.0 ! ! R45 R(29,30) 1.3788 -DE/DX = 0.0 ! ! R46 R(29,32) 1.0866 -DE/DX = 0.0 ! ! R47 R(30,31) 1.0876 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.8943 -DE/DX = 0.0 ! ! A2 A(2,1,10) 120.2365 -DE/DX = 0.0 ! ! A3 A(6,1,10) 119.7769 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.1305 -DE/DX = 0.0 ! ! A5 A(1,2,42) 118.3672 -DE/DX = 0.0 ! ! A6 A(3,2,42) 120.474 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.2823 -DE/DX = 0.0 ! ! A8 A(2,3,41) 120.4427 -DE/DX = 0.0 ! ! A9 A(4,3,41) 120.2515 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.5931 -DE/DX = 0.0 ! ! A11 A(3,4,40) 119.9238 -DE/DX = 0.0 ! ! A12 A(5,4,40) 119.482 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.73 -DE/DX = 0.0 ! ! A14 A(4,5,39) 118.9421 -DE/DX = 0.0 ! ! A15 A(6,5,39) 119.3093 -DE/DX = 0.0 ! ! A16 A(1,6,5) 117.1406 -DE/DX = 0.0 ! ! A17 A(1,6,7) 119.4086 -DE/DX = 0.0 ! ! A18 A(5,6,7) 123.2728 -DE/DX = 0.0 ! ! A19 A(6,7,8) 117.0196 -DE/DX = 0.0 ! ! A20 A(6,7,16) 124.7422 -DE/DX = 0.0 ! ! A21 A(8,7,16) 117.9709 -DE/DX = 0.0 ! ! A22 A(7,8,9) 120.3438 -DE/DX = 0.0 ! ! A23 A(7,8,13) 120.3146 -DE/DX = 0.0 ! ! A24 A(9,8,13) 119.2826 -DE/DX = 0.0 ! ! A25 A(8,9,10) 121.2667 -DE/DX = 0.0 ! ! A26 A(8,9,12) 118.038 -DE/DX = 0.0 ! ! A27 A(10,9,12) 120.6941 -DE/DX = 0.0 ! ! A28 A(1,10,9) 120.2104 -DE/DX = 0.0 ! ! A29 A(1,10,11) 118.7695 -DE/DX = 0.0 ! ! A30 A(9,10,11) 120.8666 -DE/DX = 0.0 ! ! A31 A(8,13,14) 120.1657 -DE/DX = 0.0 ! ! A32 A(8,13,38) 118.6716 -DE/DX = 0.0 ! ! A33 A(14,13,38) 120.9468 -DE/DX = 0.0 ! ! A34 A(13,14,15) 120.5538 -DE/DX = 0.0 ! ! A35 A(13,14,37) 120.9463 -DE/DX = 0.0 ! ! A36 A(15,14,37) 118.4577 -DE/DX = 0.0 ! ! A37 A(14,15,16) 120.1672 -DE/DX = 0.0 ! ! A38 A(14,15,20) 119.6657 -DE/DX = 0.0 ! ! A39 A(16,15,20) 120.1672 -DE/DX = 0.0 ! ! A40 A(7,16,15) 116.8505 -DE/DX = 0.0 ! ! A41 A(7,16,17) 126.299 -DE/DX = 0.0 ! ! A42 A(15,16,17) 116.8505 -DE/DX = 0.0 ! ! A43 A(16,17,18) 117.9709 -DE/DX = 0.0 ! ! A44 A(16,17,26) 124.7422 -DE/DX = 0.0 ! ! A45 A(18,17,26) 117.0196 -DE/DX = 0.0 ! ! A46 A(17,18,19) 120.3146 -DE/DX = 0.0 ! ! A47 A(17,18,23) 120.3438 -DE/DX = 0.0 ! ! A48 A(19,18,23) 119.2826 -DE/DX = 0.0 ! ! A49 A(18,19,20) 120.1657 -DE/DX = 0.0 ! ! A50 A(18,19,22) 118.6716 -DE/DX = 0.0 ! ! A51 A(20,19,22) 120.9468 -DE/DX = 0.0 ! ! A52 A(15,20,19) 120.5538 -DE/DX = 0.0 ! ! A53 A(15,20,21) 118.4577 -DE/DX = 0.0 ! ! A54 A(19,20,21) 120.9463 -DE/DX = 0.0 ! ! A55 A(18,23,24) 121.2667 -DE/DX = 0.0 ! ! A56 A(18,23,36) 118.038 -DE/DX = 0.0 ! ! A57 A(24,23,36) 120.6941 -DE/DX = 0.0 ! ! A58 A(23,24,25) 120.2104 -DE/DX = 0.0 ! ! A59 A(23,24,35) 120.8666 -DE/DX = 0.0 ! ! A60 A(25,24,35) 118.7695 -DE/DX = 0.0 ! ! A61 A(24,25,26) 119.7769 -DE/DX = 0.0 ! ! A62 A(24,25,30) 120.2365 -DE/DX = 0.0 ! ! A63 A(26,25,30) 119.8943 -DE/DX = 0.0 ! ! A64 A(17,26,25) 119.4086 -DE/DX = 0.0 ! ! A65 A(17,26,27) 123.2728 -DE/DX = 0.0 ! ! A66 A(25,26,27) 117.1406 -DE/DX = 0.0 ! ! A67 A(26,27,28) 121.73 -DE/DX = 0.0 ! ! A68 A(26,27,34) 119.3093 -DE/DX = 0.0 ! ! A69 A(28,27,34) 118.9421 -DE/DX = 0.0 ! ! A70 A(27,28,29) 120.5931 -DE/DX = 0.0 ! ! A71 A(27,28,33) 119.482 -DE/DX = 0.0 ! ! A72 A(29,28,33) 119.9238 -DE/DX = 0.0 ! ! A73 A(28,29,30) 119.2823 -DE/DX = 0.0 ! ! A74 A(28,29,32) 120.2515 -DE/DX = 0.0 ! ! A75 A(30,29,32) 120.4427 -DE/DX = 0.0 ! ! A76 A(25,30,29) 121.1305 -DE/DX = 0.0 ! ! A77 A(25,30,31) 118.3672 -DE/DX = 0.0 ! ! A78 A(29,30,31) 120.474 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 3.2308 -DE/DX = 0.0 ! ! D2 D(6,1,2,42) -178.6946 -DE/DX = 0.0 ! ! D3 D(10,1,2,3) -173.268 -DE/DX = 0.0 ! ! D4 D(10,1,2,42) 4.8067 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -5.4682 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) 179.2205 -DE/DX = 0.0 ! ! D7 D(10,1,6,5) 171.0467 -DE/DX = 0.0 ! ! D8 D(10,1,6,7) -4.2645 -DE/DX = 0.0 ! ! D9 D(2,1,10,9) 170.5426 -DE/DX = 0.0 ! ! D10 D(2,1,10,11) -4.9933 -DE/DX = 0.0 ! ! D11 D(6,1,10,9) -5.9603 -DE/DX = 0.0 ! ! D12 D(6,1,10,11) 178.5039 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) 0.9678 -DE/DX = 0.0 ! ! D14 D(1,2,3,41) 179.208 -DE/DX = 0.0 ! ! D15 D(42,2,3,4) -177.0665 -DE/DX = 0.0 ! ! D16 D(42,2,3,41) 1.1737 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) -2.7809 -DE/DX = 0.0 ! ! D18 D(2,3,4,40) 176.8172 -DE/DX = 0.0 ! ! D19 D(41,3,4,5) 178.9756 -DE/DX = 0.0 ! ! D20 D(41,3,4,40) -1.4264 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 0.337 -DE/DX = 0.0 ! ! D22 D(3,4,5,39) 178.7592 -DE/DX = 0.0 ! ! D23 D(40,4,5,6) -179.2628 -DE/DX = 0.0 ! ! D24 D(40,4,5,39) -0.8406 -DE/DX = 0.0 ! ! D25 D(4,5,6,1) 3.7527 -DE/DX = 0.0 ! ! D26 D(4,5,6,7) 178.8668 -DE/DX = 0.0 ! ! D27 D(39,5,6,1) -174.6638 -DE/DX = 0.0 ! ! D28 D(39,5,6,7) 0.4503 -DE/DX = 0.0 ! ! D29 D(1,6,7,8) 14.4845 -DE/DX = 0.0 ! ! D30 D(1,6,7,16) -171.5941 -DE/DX = 0.0 ! ! D31 D(5,6,7,8) -160.5242 -DE/DX = 0.0 ! ! D32 D(5,6,7,16) 13.3972 -DE/DX = 0.0 ! ! D33 D(6,7,8,9) -15.1234 -DE/DX = 0.0 ! ! D34 D(6,7,8,13) 162.0631 -DE/DX = 0.0 ! ! D35 D(16,7,8,9) 170.5308 -DE/DX = 0.0 ! ! D36 D(16,7,8,13) -12.2827 -DE/DX = 0.0 ! ! D37 D(6,7,16,15) -151.0862 -DE/DX = 0.0 ! ! D38 D(6,7,16,17) 28.9138 -DE/DX = 0.0 ! ! D39 D(8,7,16,15) 22.7822 -DE/DX = 0.0 ! ! D40 D(8,7,16,17) -157.2178 -DE/DX = 0.0 ! ! D41 D(7,8,9,10) 5.3584 -DE/DX = 0.0 ! ! D42 D(7,8,9,12) -175.035 -DE/DX = 0.0 ! ! D43 D(13,8,9,10) -171.857 -DE/DX = 0.0 ! ! D44 D(13,8,9,12) 7.7496 -DE/DX = 0.0 ! ! D45 D(7,8,13,14) -4.3625 -DE/DX = 0.0 ! ! D46 D(7,8,13,38) -179.0748 -DE/DX = 0.0 ! ! D47 D(9,8,13,14) 172.8537 -DE/DX = 0.0 ! ! D48 D(9,8,13,38) -1.8585 -DE/DX = 0.0 ! ! D49 D(8,9,10,1) 5.5451 -DE/DX = 0.0 ! ! D50 D(8,9,10,11) -179.0139 -DE/DX = 0.0 ! ! D51 D(12,9,10,1) -174.0511 -DE/DX = 0.0 ! ! D52 D(12,9,10,11) 1.3899 -DE/DX = 0.0 ! ! D53 D(8,13,14,15) 10.0318 -DE/DX = 0.0 ! ! D54 D(8,13,14,37) -172.3683 -DE/DX = 0.0 ! ! D55 D(38,13,14,15) -175.378 -DE/DX = 0.0 ! ! D56 D(38,13,14,37) 2.2219 -DE/DX = 0.0 ! ! D57 D(13,14,15,16) 1.3297 -DE/DX = 0.0 ! ! D58 D(13,14,15,20) -178.6703 -DE/DX = 0.0 ! ! D59 D(37,14,15,16) -176.329 -DE/DX = 0.0 ! ! D60 D(37,14,15,20) 3.671 -DE/DX = 0.0 ! ! D61 D(14,15,16,7) -17.6772 -DE/DX = 0.0 ! ! D62 D(14,15,16,17) 162.3228 -DE/DX = 0.0 ! ! D63 D(20,15,16,7) 162.3228 -DE/DX = 0.0 ! ! D64 D(20,15,16,17) -17.6772 -DE/DX = 0.0 ! ! D65 D(14,15,20,19) -178.6703 -DE/DX = 0.0 ! ! D66 D(14,15,20,21) 3.671 -DE/DX = 0.0 ! ! D67 D(16,15,20,19) 1.3297 -DE/DX = 0.0 ! ! D68 D(16,15,20,21) -176.329 -DE/DX = 0.0 ! ! D69 D(7,16,17,18) -157.2178 -DE/DX = 0.0 ! ! D70 D(7,16,17,26) 28.9138 -DE/DX = 0.0 ! ! D71 D(15,16,17,18) 22.7822 -DE/DX = 0.0 ! ! D72 D(15,16,17,26) -151.0862 -DE/DX = 0.0 ! ! D73 D(16,17,18,19) -12.2827 -DE/DX = 0.0 ! ! D74 D(16,17,18,23) 170.5308 -DE/DX = 0.0 ! ! D75 D(26,17,18,19) 162.0631 -DE/DX = 0.0 ! ! D76 D(26,17,18,23) -15.1234 -DE/DX = 0.0 ! ! D77 D(16,17,26,25) -171.5941 -DE/DX = 0.0 ! ! D78 D(16,17,26,27) 13.3972 -DE/DX = 0.0 ! ! D79 D(18,17,26,25) 14.4845 -DE/DX = 0.0 ! ! D80 D(18,17,26,27) -160.5242 -DE/DX = 0.0 ! ! D81 D(17,18,19,20) -4.3625 -DE/DX = 0.0 ! ! D82 D(17,18,19,22) -179.0748 -DE/DX = 0.0 ! ! D83 D(23,18,19,20) 172.8537 -DE/DX = 0.0 ! ! D84 D(23,18,19,22) -1.8585 -DE/DX = 0.0 ! ! D85 D(17,18,23,24) 5.3584 -DE/DX = 0.0 ! ! D86 D(17,18,23,36) -175.035 -DE/DX = 0.0 ! ! D87 D(19,18,23,24) -171.857 -DE/DX = 0.0 ! ! D88 D(19,18,23,36) 7.7496 -DE/DX = 0.0 ! ! D89 D(18,19,20,15) 10.0318 -DE/DX = 0.0 ! ! D90 D(18,19,20,21) -172.3683 -DE/DX = 0.0 ! ! D91 D(22,19,20,15) -175.378 -DE/DX = 0.0 ! ! D92 D(22,19,20,21) 2.2219 -DE/DX = 0.0 ! ! D93 D(18,23,24,25) 5.5451 -DE/DX = 0.0 ! ! D94 D(18,23,24,35) -179.0139 -DE/DX = 0.0 ! ! D95 D(36,23,24,25) -174.0511 -DE/DX = 0.0 ! ! D96 D(36,23,24,35) 1.3899 -DE/DX = 0.0 ! ! D97 D(23,24,25,26) -5.9603 -DE/DX = 0.0 ! ! D98 D(23,24,25,30) 170.5426 -DE/DX = 0.0 ! ! D99 D(35,24,25,26) 178.5039 -DE/DX = 0.0 ! ! D100 D(35,24,25,30) -4.9933 -DE/DX = 0.0 ! ! D101 D(24,25,26,17) -4.2645 -DE/DX = 0.0 ! ! D102 D(24,25,26,27) 171.0467 -DE/DX = 0.0 ! ! D103 D(30,25,26,17) 179.2205 -DE/DX = 0.0 ! ! D104 D(30,25,26,27) -5.4682 -DE/DX = 0.0 ! ! D105 D(24,25,30,29) -173.268 -DE/DX = 0.0 ! ! D106 D(24,25,30,31) 4.8067 -DE/DX = 0.0 ! ! D107 D(26,25,30,29) 3.2308 -DE/DX = 0.0 ! ! D108 D(26,25,30,31) -178.6946 -DE/DX = 0.0 ! ! D109 D(17,26,27,28) 178.8668 -DE/DX = 0.0 ! ! D110 D(17,26,27,34) 0.4503 -DE/DX = 0.0 ! ! D111 D(25,26,27,28) 3.7527 -DE/DX = 0.0 ! ! D112 D(25,26,27,34) -174.6638 -DE/DX = 0.0 ! ! D113 D(26,27,28,29) 0.337 -DE/DX = 0.0 ! ! D114 D(26,27,28,33) -179.2628 -DE/DX = 0.0 ! ! D115 D(34,27,28,29) 178.7592 -DE/DX = 0.0 ! ! D116 D(34,27,28,33) -0.8406 -DE/DX = 0.0 ! ! D117 D(27,28,29,30) -2.7809 -DE/DX = 0.0 ! ! D118 D(27,28,29,32) 178.9756 -DE/DX = 0.0 ! ! D119 D(33,28,29,30) 176.8172 -DE/DX = 0.0 ! ! D120 D(33,28,29,32) -1.4264 -DE/DX = 0.0 ! ! D121 D(28,29,30,25) 0.9678 -DE/DX = 0.0 ! ! D122 D(28,29,30,31) -177.0665 -DE/DX = 0.0 ! ! D123 D(32,29,30,25) 179.208 -DE/DX = 0.0 ! ! 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