Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/124600/Gau-28688.inp" -scrdir="/scratch/webmo-13362/124600/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 28689. 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 25-May-2017 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. -------------------------------------------- #N B3LYP/6-311+G(2d,p) NMR Geom=Connectivity -------------------------------------------- 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,16=1,25=1,30=1,74=-5/1,2,8,3; 4//1; 5/5=2,38=5/2; 8/6=1,10=90,11=11/1; 10/13=100,45=16/2; 6/7=2,8=2,9=2,10=2,28=1/1; 99/9=1/99; ------------------- 1. Triphenylmethane ------------------- 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 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 H 7 B7 6 A6 5 D5 0 H 6 B8 5 A7 4 D6 0 H 5 B9 4 A8 3 D7 0 H 4 B10 3 A9 2 D8 0 H 3 B11 2 A10 1 D9 0 C 1 B12 2 A11 3 D10 0 C 13 B13 1 A12 2 D11 0 C 14 B14 13 A13 1 D12 0 C 15 B15 14 A14 13 D13 0 C 16 B16 15 A15 14 D14 0 C 13 B17 1 A16 2 D15 0 H 18 B18 13 A17 1 D16 0 H 17 B19 18 A18 13 D17 0 H 16 B20 17 A19 18 D18 0 H 15 B21 16 A20 17 D19 0 H 14 B22 13 A21 1 D20 0 C 1 B23 2 A22 3 D21 0 C 24 B24 1 A23 2 D22 0 C 25 B25 24 A24 1 D23 0 C 26 B26 25 A25 24 D24 0 C 27 B27 26 A26 25 D25 0 C 28 B28 27 A27 26 D26 0 H 29 B29 28 A28 27 D27 0 H 28 B30 27 A29 26 D28 0 H 27 B31 26 A30 25 D29 0 H 26 B32 25 A31 24 D30 0 H 25 B33 24 A32 1 D31 0 H 1 B34 2 A33 3 D32 0 Variables: B1 1.52928 B2 1.39782 B3 1.38914 B4 1.39207 B5 1.3896 B6 1.39302 B7 1.08309 B8 1.08389 B9 1.08354 B10 1.08383 B11 1.08501 B12 1.52928 B13 1.39466 B14 1.39302 B15 1.3896 B16 1.39207 B17 1.39782 B18 1.08501 B19 1.08384 B20 1.08354 B21 1.08389 B22 1.08309 B23 1.52928 B24 1.39782 B25 1.38914 B26 1.39207 B27 1.3896 B28 1.39302 B29 1.08309 B30 1.08389 B31 1.08354 B32 1.08384 B33 1.08501 B34 1.09471 A1 118.86646 A2 121.12144 A3 120.06852 A4 119.39107 A5 120.35506 A6 119.42333 A7 120.06631 A8 120.28881 A9 119.80521 A10 119.36364 A11 113.01443 A12 122.85261 A13 120.78584 A14 120.35503 A15 119.39108 A16 118.86646 A17 119.36363 A18 119.80518 A19 120.28883 A20 120.0663 A21 119.78763 A22 113.01443 A23 118.86647 A24 121.12144 A25 120.06849 A26 119.39112 A27 120.35501 A28 119.42331 A29 120.06632 A30 120.2888 A31 119.80519 A32 119.36366 A33 105.64128 D1 178.99171 D2 -0.0606 D3 0.21137 D4 -0.0269 D5 179.03129 D6 179.5802 D7 179.80989 D8 179.73246 D9 -0.85987 D10 150.74902 D11 99.91217 D12 -178.77507 D13 -0.31315 D14 -0.02697 D15 -79.31467 D16 -0.85986 D17 179.7325 D18 179.80987 D19 179.58017 D20 1.88287 D21 -79.31468 D22 150.74898 D23 178.99171 D24 -0.06059 D25 0.21142 D26 -0.02699 D27 179.03131 D28 179.58025 D29 179.80985 D30 179.73254 D31 -0.85981 D32 35.71717 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 1.529285 3 6 0 1.224137 0.000000 2.204110 4 6 0 1.278884 0.020927 3.592015 5 6 0 0.102630 0.043665 4.336167 6 6 0 -1.121070 0.040713 3.677742 7 6 0 -1.171500 0.015808 2.285857 8 1 0 -2.133485 -0.002097 1.788522 9 1 0 -2.043731 0.051396 4.246426 10 1 0 0.141138 0.056926 5.418943 11 1 0 2.239768 0.016098 4.093389 12 1 0 2.146526 -0.014191 1.632936 13 6 0 -1.228082 -0.687787 -0.597894 14 6 0 -2.330791 0.017432 -1.079312 15 6 0 -3.438114 -0.654229 -1.592356 16 6 0 -3.457933 -2.042924 -1.638272 17 6 0 -2.360266 -2.757792 -1.167167 18 6 0 -1.259633 -2.084170 -0.652818 19 1 0 -0.410354 -2.650411 -0.284932 20 1 0 -2.360226 -3.841016 -1.203570 21 1 0 -4.317041 -2.564619 -2.043031 22 1 0 -4.284013 -0.086535 -1.962487 23 1 0 -2.324853 1.100411 -1.065236 24 6 0 0.260983 1.383157 -0.597894 25 6 0 0.886510 1.472268 -1.844759 26 6 0 1.127508 2.703701 -2.440754 27 6 0 0.743802 3.877000 -1.797334 28 6 0 0.123893 3.802613 -0.555902 29 6 0 -0.112434 2.565847 0.039971 30 1 0 -0.582390 2.526107 1.014979 31 1 0 -0.173268 4.709545 -0.042105 32 1 0 0.932801 4.839573 -2.257546 33 1 0 1.617990 2.748151 -3.406234 34 1 0 1.186264 0.563291 -2.355788 35 1 0 0.855894 -0.615411 -0.295150 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529285 0.000000 3 C 2.521232 1.397820 0.000000 4 C 3.812946 2.427105 1.389143 0.000000 5 C 4.337601 2.809098 2.409430 1.392067 0.000000 6 C 3.845028 2.423701 2.770062 2.401566 1.389595 7 C 2.568619 1.394656 2.397084 2.776771 2.414116 8 H 2.783986 2.149179 3.383245 3.859713 3.390104 9 H 4.712919 3.400343 3.853914 3.386584 2.148251 10 H 5.421079 3.892634 3.392827 2.152539 1.083541 11 H 4.666118 3.404622 2.145027 1.083835 2.151060 12 H 2.697083 2.149074 1.085008 2.142902 3.389442 13 C 1.529285 2.550710 3.786509 4.933811 5.162439 14 C 2.568619 3.498238 4.839284 5.903479 5.937141 15 C 3.845028 4.689699 6.047954 7.041563 6.940555 16 C 4.337601 5.115101 6.392122 7.352063 7.261225 17 C 3.812945 4.521850 5.640821 6.604128 6.648361 18 C 2.521232 3.269864 4.321448 5.375324 5.592264 19 H 2.697083 3.237970 3.986423 5.002029 5.373617 20 H 4.666117 5.271865 6.262055 7.152297 7.200354 21 H 5.421078 6.162431 7.437750 8.351836 8.187235 22 H 4.712919 5.527451 6.907078 7.861925 7.676759 23 H 2.783986 3.653408 4.949228 5.986836 6.015360 24 C 1.529285 2.550710 3.269864 4.521851 5.115102 25 C 2.521232 3.786508 4.321447 5.640821 6.392122 26 C 3.812946 4.933810 5.375323 6.604128 7.352063 27 C 4.337601 5.162438 5.592263 6.648361 7.261225 28 C 3.845028 4.338573 4.825771 5.730652 6.169480 29 C 2.568620 2.968883 3.612961 4.585783 4.986477 30 H 2.783986 2.642897 3.325475 4.047392 4.202626 31 H 4.712919 4.967806 5.401669 6.107267 6.404359 32 H 5.421079 6.215438 6.588833 7.586600 8.195546 33 H 4.666118 5.876186 6.259665 7.518526 8.339984 34 H 2.697083 4.101013 4.594715 5.973199 6.799010 35 H 1.094714 2.107094 2.600122 3.961553 4.738236 6 7 8 9 10 6 C 0.000000 7 C 1.393021 0.000000 8 H 2.143822 1.083087 0.000000 9 H 1.083891 2.146132 2.460124 0.000000 10 H 2.150630 3.397195 4.284548 2.479613 0.000000 11 H 3.386532 3.860560 4.943490 4.286378 2.482541 12 H 3.855052 3.381790 4.282856 4.938915 4.284913 13 C 4.338574 2.968883 2.642897 4.967807 6.215439 14 C 4.908516 3.559258 2.874679 5.333576 6.952647 15 C 5.798756 4.541698 3.682074 6.044301 7.904119 16 C 6.169480 4.986476 4.202625 6.404359 8.195546 17 C 5.730653 4.585782 4.047392 6.107267 7.586600 18 C 4.825772 3.612961 3.325476 5.401670 6.588834 19 H 4.842526 3.781141 3.779149 5.522761 6.337824 20 H 6.358501 5.335191 4.872507 6.704736 8.081364 21 H 7.051896 5.940733 5.100513 7.181138 9.079037 22 H 6.467811 5.267507 4.324577 6.602157 8.607441 23 H 5.006785 3.706267 3.065303 5.421551 7.015309 24 C 4.689700 3.498238 3.653408 5.527452 6.162432 25 C 6.047954 4.839284 4.949228 6.907078 7.437751 26 C 7.041563 5.903479 5.986835 7.861925 8.351837 27 C 6.940555 5.937140 6.015359 7.676759 8.187235 28 C 5.798756 4.908516 5.006785 6.467811 7.051896 29 C 4.541699 3.559259 3.706267 5.267508 5.940734 30 H 3.682074 2.874680 3.065303 4.324577 5.100514 31 H 6.044301 5.333576 5.421551 6.602157 7.181139 32 H 7.904119 6.952647 7.015308 8.607441 9.079038 33 H 8.063212 6.902670 6.973013 8.901904 9.343849 34 H 6.480769 5.234851 5.340010 7.367777 7.860988 35 H 4.485839 3.342209 3.695163 5.429398 5.797738 11 12 13 14 15 11 H 0.000000 12 H 2.462405 0.000000 13 C 5.876187 4.101014 0.000000 14 C 6.902670 5.234850 1.394655 0.000000 15 C 8.063211 6.480768 2.423700 1.393020 0.000000 16 C 8.339983 6.799009 2.809097 2.414115 1.389595 17 C 7.518526 5.973199 2.427104 2.776770 2.401565 18 C 6.259665 4.594715 1.397820 2.397083 2.770062 19 H 5.770885 4.143128 2.149074 3.381790 3.855052 20 H 8.005938 6.557528 3.404621 3.860560 3.386533 21 H 9.343848 7.860987 3.892633 3.397194 2.150630 22 H 8.901903 7.367776 3.400343 2.146132 1.083891 23 H 6.973014 5.340010 2.149179 1.083087 2.143821 24 C 5.271866 3.237971 2.550710 2.968883 4.338573 25 C 6.262056 3.986423 3.269864 3.612961 4.825771 26 C 7.152298 5.002029 4.521850 4.585783 5.730653 27 C 7.200354 5.373616 5.115101 4.986477 6.169479 28 C 6.358501 4.842525 4.689700 4.541699 5.798756 29 C 5.335192 3.781141 3.498238 3.559259 4.908516 30 H 4.872507 3.779149 3.653408 3.706267 5.006785 31 H 6.704737 5.522761 5.527452 5.267507 6.467810 32 H 8.081364 6.337823 6.162432 5.940734 7.051896 33 H 8.005939 5.770885 5.271865 5.335191 6.358501 34 H 6.557528 4.143128 3.237970 3.781141 4.842525 35 H 4.644694 2.396813 2.107095 3.342209 4.485839 16 17 18 19 20 16 C 0.000000 17 C 1.392067 0.000000 18 C 2.409429 1.389142 0.000000 19 H 3.389441 2.142901 1.085009 0.000000 20 H 2.151060 1.083835 2.145026 2.462404 0.000000 21 H 1.083541 2.152539 3.392826 4.284913 2.482541 22 H 2.148251 3.386583 3.853914 4.938915 4.286378 23 H 3.390103 3.859712 3.383245 4.282856 4.943489 24 C 5.162438 4.933810 3.786509 4.101013 5.876186 25 C 5.592263 5.375323 4.321447 4.594714 6.259665 26 C 6.648361 6.604128 5.640822 5.973199 7.518526 27 C 7.261225 7.352062 6.392122 6.799010 8.339983 28 C 6.940556 7.041563 6.047954 6.480769 8.063211 29 C 5.937141 5.903479 4.839285 5.234851 6.902669 30 H 6.015359 5.986835 4.949228 5.340010 6.973013 31 H 7.676758 7.861924 6.907078 7.367776 8.901903 32 H 8.187235 8.351837 7.437751 7.860988 9.343849 33 H 7.200354 7.152297 6.262056 6.557528 8.005938 34 H 5.373617 5.002028 3.986423 4.143128 5.770885 35 H 4.738236 3.961552 2.600122 2.396813 4.644693 21 22 23 24 25 21 H 0.000000 22 H 2.479612 0.000000 23 H 4.284547 2.460123 0.000000 24 C 6.215437 4.967806 2.642897 0.000000 25 C 6.588832 5.401669 3.325476 1.397819 0.000000 26 C 7.586600 6.107267 4.047393 2.427105 1.389143 27 C 8.195545 6.404359 4.202625 2.809097 2.409429 28 C 7.904119 6.044302 3.682075 2.423701 2.770062 29 C 6.952647 5.333576 2.874680 1.394656 2.397083 30 H 7.015307 5.421551 3.065303 2.149179 3.383245 31 H 8.607440 6.602157 4.324577 3.400343 3.853914 32 H 9.079037 7.181139 5.100514 3.892634 3.392827 33 H 8.081364 6.704736 4.872507 3.404622 2.145028 34 H 6.337823 5.522761 3.779149 2.149074 1.085008 35 H 5.797737 5.429398 3.695164 2.107095 2.600121 26 27 28 29 30 26 C 0.000000 27 C 1.392067 0.000000 28 C 2.401566 1.389595 0.000000 29 C 2.776771 2.414115 1.393020 0.000000 30 H 3.859713 3.390103 2.143821 1.083088 0.000000 31 H 3.386583 2.148250 1.083890 2.146131 2.460124 32 H 2.152539 1.083542 2.150631 3.397195 4.284548 33 H 1.083835 2.151061 3.386533 3.860560 4.943490 34 H 2.142902 3.389441 3.855053 3.381790 4.282856 35 H 3.961553 4.738236 4.485839 3.342209 3.695164 31 32 33 34 35 31 H 0.000000 32 H 2.479612 0.000000 33 H 4.286378 2.482541 0.000000 34 H 4.938915 4.284913 2.462405 0.000000 35 H 5.429398 5.797738 4.644694 2.396813 0.000000 Stoichiometry C19H16 Framework group C3[C3(CH),X(C18H15)] Deg. of freedom 33 Full point group C3 NOp 3 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.727058 2 6 0 0.000000 1.472653 0.314742 3 6 0 0.714632 2.390454 1.089882 4 6 0 0.763583 3.735654 0.746723 5 6 0 0.095366 4.191186 -0.386338 6 6 0 -0.621408 3.289738 -1.163899 7 6 0 -0.671069 1.942277 -0.814056 8 1 0 -1.247198 1.255597 -1.422023 9 1 0 -1.151370 3.633709 -2.044605 10 1 0 0.128613 5.240207 -0.655617 11 1 0 1.320612 4.429560 1.365521 12 1 0 1.241587 2.044578 1.973019 13 6 0 -1.275355 -0.736326 0.314742 14 6 0 -1.346527 -1.552301 -0.814056 15 6 0 -2.538293 -2.183024 -1.163899 16 6 0 -3.677357 -2.013003 -0.386338 17 6 0 -3.616963 -1.206545 0.746723 18 6 0 -2.427510 -0.576337 1.089882 19 1 0 -2.391450 0.052957 1.973019 20 1 0 -4.496417 -1.071096 1.365521 21 1 0 -4.602459 -2.508721 -0.655617 22 1 0 -2.571199 -2.813970 -2.044605 23 1 0 -0.463780 -1.707904 -1.422023 24 6 0 1.275355 -0.736326 0.314742 25 6 0 1.712878 -1.814116 1.089882 26 6 0 2.853380 -2.529109 0.746723 27 6 0 3.581990 -2.178183 -0.386338 28 6 0 3.159701 -1.106714 -1.163899 29 6 0 2.017596 -0.389976 -0.814056 30 1 0 1.710978 0.452307 -1.422023 31 1 0 3.722569 -0.819739 -2.044605 32 1 0 4.473846 -2.731486 -0.655617 33 1 0 3.175805 -3.358464 1.365521 34 1 0 1.149863 -2.097535 1.973019 35 1 0 0.000000 0.000000 1.821772 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3864874 0.3864874 0.2264093 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 647 symmetry adapted cartesian basis functions of A symmetry. There are 609 symmetry adapted basis functions of A symmetry. 609 basis functions, 926 primitive gaussians, 647 cartesian basis functions 65 alpha electrons 65 beta electrons nuclear repulsion energy 1282.5464534305 Hartrees. NAtoms= 35 NActive= 35 NUniq= 13 SFac= 4.00D+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. GSVD: received Info= 1 from GESDD. NBasis= 609 RedAO= T EigKep= 1.11D-06 NBF= 609 NBsUse= 606 1.00D-06 EigRej= 8.75D-07 NBFU= 606 ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) (E) (E) (A) (E) (E) (A) (E) (E) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) Virtual (A) (E) (E) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) (A) (E) (E) (E) (E) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (E) (E) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (E) (E) (A) (E) (E) (A) (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (E) (E) (E) (E) (A) (A) (E) (E) (A) (E) (E) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (E) (E) (A) (E) (E) (E) (E) (A) (A) (E) (E) (A) (E) (E) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (E) (E) (E) (E) (A) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (E) (E) (A) (A) (E) (E) (E) (E) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (E) (E) (A) (A) (A) (E) (E) (E) (E) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (E) (E) (A) (A) (E) (E) (E) (E) (E) (E) (A) (A) (A) (E) (E) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (E) (E) (A) (A) (E) (E) (A) (E) (E) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (E) (E) (A) (E) (E) (A) (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) (E) (E) (A) (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (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. DSYEVD-2 returned Info= 184982 IAlg= 4 N= 606 NDim= 606 NE2= 440865 trying DSYEV. DSYEVD-2 returned Info= 185134 IAlg= 4 N= 606 NDim= 606 NE2= 440865 trying DSYEV. DSYEVD-2 returned Info= 184982 IAlg= 4 N= 606 NDim= 606 NE2= 440865 trying DSYEV. DSYEVD-2 returned Info= 185134 IAlg= 4 N= 606 NDim= 606 NE2= 440865 trying DSYEV. DSYEVD-2 returned Info= 910 IAlg= 4 N= 606 NDim= 606 NE2= 440865 trying DSYEV. DSYEVD-2 returned Info= 1213 IAlg= 4 N= 606 NDim= 606 NE2= 440865 trying DSYEV. SCF Done: E(RB3LYP) = -733.863963716 A.U. after 13 cycles NFock= 13 Conv=0.88D-08 -V/T= 2.0044 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 606 NBasis= 609 NAE= 65 NBE= 65 NFC= 0 NFV= 0 NROrb= 606 NOA= 65 NOB= 65 NVA= 541 NVB= 541 **** Warning!!: The largest alpha MO coefficient is 0.17689929D+03 Differentiating once with respect to magnetic field using GIAOs. Electric field/nuclear overlap derivatives assumed to be zero. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 6100 IOpCl= 0 I1Cent= 7 NGrid= 35 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FoFJK: IHMeth= 1 ICntrl= 6127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 1.17D-12 3.33D-08 XBig12= 1.77D+02 1.77D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 1.17D-12 3.33D-08 XBig12= 4.97D-01 2.19D-01. 3 vectors produced by pass 2 Test12= 1.17D-12 3.33D-08 XBig12= 1.84D-03 1.13D-02. 3 vectors produced by pass 3 Test12= 1.17D-12 3.33D-08 XBig12= 4.68D-06 4.30D-04. 3 vectors produced by pass 4 Test12= 1.17D-12 3.33D-08 XBig12= 1.39D-08 2.07D-05. 3 vectors produced by pass 5 Test12= 1.17D-12 3.33D-08 XBig12= 3.99D-11 6.47D-07. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 18 with 3 vectors. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 C Isotropic = 119.7445 Anisotropy = 6.7668 XX= 123.6241 YX= -13.4888 ZX= -0.1246 XY= 13.8937 YY= 124.1770 ZY= 0.2453 XZ= 0.1791 YZ= 0.5801 ZZ= 111.4324 Eigenvalues: 111.4191 123.5588 124.2558 2 C Isotropic = 31.2509 Anisotropy = 202.5932 XX= 114.4155 YX= -27.5449 ZX= -70.8657 XY= -20.9849 YY= -56.0251 ZY= 32.1369 XZ= -79.9883 YZ= 31.4906 ZZ= 35.3622 Eigenvalues: -66.0118 -6.5486 166.3130 3 C Isotropic = 47.9337 Anisotropy = 168.2209 XX= 97.9593 YX= 9.1039 ZX= -92.3958 XY= -2.1058 YY= 33.3058 ZY= 34.3446 XZ= -94.8759 YZ= 33.1628 ZZ= 12.5361 Eigenvalues: -57.8515 41.5716 160.0809 4 C Isotropic = 50.4399 Anisotropy = 182.4963 XX= 100.5596 YX= -51.5493 ZX= -90.4003 XY= -52.3195 YY= 3.0299 ZY= -26.3953 XZ= -88.9791 YZ= -24.6159 ZZ= 47.7301 Eigenvalues: -62.1015 41.3171 172.1041 5 C Isotropic = 52.4504 Anisotropy = 181.9270 XX= 129.2387 YX= -25.0769 ZX= -57.9612 XY= -20.8479 YY= -46.6602 ZY= 36.6624 XZ= -58.9670 YZ= 38.9150 ZZ= 74.7727 Eigenvalues: -57.6858 41.3020 173.7351 6 C Isotropic = 50.3649 Anisotropy = 183.4006 XX= 104.4048 YX= -1.2147 ZX= -99.7066 XY= -1.0651 YY= 33.4197 ZY= 41.9533 XZ= -100.2705 YZ= 39.2110 ZZ= 13.2703 Eigenvalues: -62.9771 41.4400 172.6320 7 C Isotropic = 48.2474 Anisotropy = 187.8770 XX= 96.1898 YX= -40.7284 ZX= -97.0942 XY= -51.5767 YY= -1.0144 ZY= -17.7550 XZ= -92.0630 YZ= -25.6322 ZZ= 49.5667 Eigenvalues: -60.6745 31.9179 173.4987 8 H Isotropic = 24.9460 Anisotropy = 12.7425 XX= 21.3934 YX= -2.0266 ZX= 2.2122 XY= 1.1837 YY= 29.9172 ZY= -5.7785 XZ= -0.6312 YZ= -5.9314 ZZ= 23.5275 Eigenvalues: 19.9032 21.4939 33.4410 9 H Isotropic = 24.5020 Anisotropy = 6.1947 XX= 22.2156 YX= 1.1134 ZX= 1.3637 XY= 1.7558 YY= 28.3108 ZY= -0.1470 XZ= 0.9804 YZ= -0.2977 ZZ= 22.9797 Eigenvalues: 21.1273 23.7470 28.6319 10 H Isotropic = 24.4890 Anisotropy = 4.1544 XX= 23.2297 YX= 0.5531 ZX= 2.7178 XY= 0.8357 YY= 24.8893 ZY= 0.1908 XZ= 2.5208 YZ= 0.2731 ZZ= 25.3481 Eigenvalues: 21.4054 24.8031 27.2586 11 H Isotropic = 24.3983 Anisotropy = 5.1945 XX= 21.9574 YX= 0.0166 ZX= 1.5209 XY= -0.3172 YY= 26.9397 ZY= -1.7748 XZ= 1.3615 YZ= -1.5856 ZZ= 24.2978 Eigenvalues: 21.2033 24.1303 27.8613 12 H Isotropic = 24.3295 Anisotropy = 9.3853 XX= 21.0125 YX= 2.4604 ZX= 1.0102 XY= 1.6379 YY= 29.3013 ZY= 2.7829 XZ= -0.0764 YZ= 2.1852 ZZ= 22.6746 Eigenvalues: 20.5251 21.8769 30.5863 13 C Isotropic = 31.5132 Anisotropy = 203.4730 XX= -35.3377 YX= -66.5210 ZX= 6.5112 XY= -58.6234 YY= 94.0499 ZY= -77.0288 XZ= 12.4176 YZ= -84.9199 ZZ= 35.8273 Eigenvalues: -67.3035 -5.3188 167.1619 14 C Isotropic = 48.1078 Anisotropy = 187.9763 XX= -16.6891 YX= -14.8896 ZX= 62.7427 XY= -24.6284 YY= 110.9532 ZY= -76.1832 XZ= 68.7707 YZ= -66.0898 ZZ= 50.0592 Eigenvalues: -60.0747 30.9727 173.4253 15 C Isotropic = 50.5032 Anisotropy = 183.4488 XX= 49.7634 YX= -30.0365 ZX= 14.2794 XY= -29.6328 YY= 89.1307 ZY= -105.5776 XZ= 16.9194 YZ= -106.7944 ZZ= 12.6155 Eigenvalues: -62.1746 40.8817 172.8024 16 C Isotropic = 52.4556 Anisotropy = 181.9802 XX= -22.2543 YX= -66.4508 ZX= -2.4699 XY= -62.5090 YY= 105.1311 ZY= -68.5705 XZ= -3.3267 YZ= -70.5604 ZZ= 74.4901 Eigenvalues: -57.0652 40.6564 173.7758 17 C Isotropic = 50.2943 Anisotropy = 182.6799 XX= -17.9110 YX= -15.6218 ZX= 68.0407 XY= -16.7755 YY= 121.1989 ZY= -65.1367 XZ= 65.9883 YZ= -64.7455 ZZ= 47.5951 Eigenvalues: -62.4647 41.2668 172.0809 18 C Isotropic = 47.8040 Anisotropy = 168.0375 XX= 52.8237 YX= -23.3757 ZX= 17.0084 XY= -35.1471 YY= 77.9793 ZY= -98.0687 XZ= 19.2232 YZ= -98.3766 ZZ= 12.6089 Eigenvalues: -58.2797 41.8626 159.8290 19 H Isotropic = 24.3487 Anisotropy = 9.5158 XX= 29.0736 YX= 3.0884 ZX= -2.8990 XY= 2.1531 YY= 21.2642 ZY= -0.4842 XZ= -1.9384 YZ= -1.2066 ZZ= 22.7081 Eigenvalues: 20.4593 21.8942 30.6925 20 H Isotropic = 24.3639 Anisotropy = 5.2039 XX= 25.4977 YX= 2.4672 ZX= 0.7759 XY= 2.1024 YY= 23.3127 ZY= 2.2244 XZ= 0.6112 YZ= 1.9491 ZZ= 24.2812 Eigenvalues: 21.1368 24.1216 27.8331 21 H Isotropic = 24.4787 Anisotropy = 4.0782 XX= 25.1140 YX= 0.3250 ZX= -1.4993 XY= 0.5596 YY= 23.0660 ZY= 2.3654 XZ= -1.4716 YZ= 2.0402 ZZ= 25.2562 Eigenvalues: 21.3269 24.9116 27.1975 22 H Isotropic = 24.4228 Anisotropy = 6.1461 XX= 27.8803 YX= 1.6510 ZX= -0.4803 XY= 2.2778 YY= 22.4599 ZY= 1.2738 XZ= 0.0059 YZ= 0.9933 ZZ= 22.9281 Eigenvalues: 21.0977 23.6504 28.5202 23 H Isotropic = 24.8868 Anisotropy = 12.3105 XX= 27.3170 YX= 2.0099 ZX= 3.6415 XY= 5.3702 YY= 23.7035 ZY= 4.7490 XZ= 5.3669 YZ= 2.4258 ZZ= 23.6398 Eigenvalues: 19.9536 21.6129 33.0938 24 C Isotropic = 33.0243 Anisotropy = 206.3439 XX= 10.6290 YX= 83.6371 ZX= 63.7787 XY= 92.4557 YY= 52.4965 ZY= 45.5368 XZ= 68.8397 YZ= 54.2149 ZZ= 35.9475 Eigenvalues: -65.5682 -5.9457 170.5869 25 C Isotropic = 47.9401 Anisotropy = 168.0317 XX= 45.5321 YX= 31.9855 ZX= 76.5108 XY= 18.5883 YY= 86.3182 ZY= 62.8866 XZ= 75.9086 YZ= 66.1258 ZZ= 11.9699 Eigenvalues: -58.8948 42.7538 159.9612 26 C Isotropic = 50.5675 Anisotropy = 184.7063 XX= 72.5359 YX= 69.4785 ZX= 22.3120 XY= 68.6805 YY= 30.5636 ZY= 93.5380 XZ= 23.6148 YZ= 89.6366 ZZ= 48.6031 Eigenvalues: -63.5246 41.5221 173.7051 27 C Isotropic = 52.1798 Anisotropy = 181.8361 XX= 17.1339 YX= 85.4102 ZX= 60.5512 XY= 89.6833 YY= 65.1108 ZY= 31.5494 XZ= 63.3479 YZ= 31.9585 ZZ= 74.2948 Eigenvalues: -57.7403 40.8759 173.4038 28 C Isotropic = 51.1971 Anisotropy = 185.6000 XX= 53.2591 YX= 32.1330 ZX= 85.7093 XY= 32.8098 YY= 86.8125 ZY= 65.9417 XZ= 84.8882 YZ= 68.2318 ZZ= 13.5196 Eigenvalues: -62.5792 41.2399 174.9304 29 C Isotropic = 48.1082 Anisotropy = 186.6514 XX= 62.5705 YX= 70.0439 ZX= 32.7066 XY= 59.7048 YY= 32.1265 ZY= 92.2148 XZ= 22.8427 YZ= 92.6269 ZZ= 49.6276 Eigenvalues: -60.3934 32.1756 172.5424 30 H Isotropic = 24.9970 Anisotropy = 12.5128 XX= 28.1928 YX= -5.2007 ZX= -6.1117 XY= -1.5163 YY= 23.2081 ZY= 0.7927 XZ= -4.7592 YZ= 3.3939 ZZ= 23.5901 Eigenvalues: 19.9825 21.6696 33.3389 31 H Isotropic = 24.4382 Anisotropy = 6.2810 XX= 25.4349 YX= -3.6822 ZX= -0.8360 XY= -3.1880 YY= 24.9265 ZY= -1.0296 XZ= -0.8419 YZ= -0.6531 ZZ= 22.9531 Eigenvalues: 21.0104 23.6786 28.6255 32 H Isotropic = 24.4632 Anisotropy = 4.3885 XX= 23.9004 YX= -1.2587 ZX= -1.3523 XY= -0.8787 YY= 24.1714 ZY= -2.6703 XZ= -0.9541 YZ= -2.4561 ZZ= 25.3179 Eigenvalues: 21.2147 24.7860 27.3889 33 H Isotropic = 24.4209 Anisotropy = 5.3142 XX= 25.8167 YX= -1.9677 ZX= -2.3563 XY= -2.2876 YY= 23.0179 ZY= -0.5365 XZ= -2.1718 YZ= -0.3410 ZZ= 24.4282 Eigenvalues: 21.1035 24.1955 27.9637 34 H Isotropic = 24.2454 Anisotropy = 9.5179 XX= 25.3477 YX= -4.2230 ZX= 1.8918 XY= -5.1898 YY= 24.8623 ZY= -1.9902 XZ= 2.0864 YZ= -1.0693 ZZ= 22.5262 Eigenvalues: 20.3477 21.7979 30.5907 35 H Isotropic = 26.0740 Anisotropy = 4.2363 XX= 24.6396 YX= 2.0137 ZX= -0.1489 XY= -2.0773 YY= 24.6857 ZY= -0.0395 XZ= -0.0158 YZ= 0.0645 ZZ= 28.8965 Eigenvalues: 24.6223 24.7014 28.8982 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) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (E) (E) (A) (E) (E) (A) Virtual (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (E) (E) (A) (A) (A) (E) (E) (A) (E) (E) (E) (E) (A) (A) (E) (E) (A) (E) (E) (E) (E) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (A) (E) (E) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (E) (E) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) (A) (E) (E) (E) (E) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) (E) (E) (A) (E) (E) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (E) (E) (E) (E) (A) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (E) (E) (A) (E) (E) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) (E) (E) (A) (E) (E) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (E) (E) (A) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (E) (E) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (E) (E) (A) (A) (E) (E) (A) (E) (E) (E) (E) (A) (A) (E) (E) (A) (E) (E) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (E) (E) (A) (E) (E) (A) (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) (E) (E) (A) (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.19542 -10.18544 -10.18544 -10.18543 -10.17552 Alpha occ. eigenvalues -- -10.17552 -10.17552 -10.17506 -10.17506 -10.17506 Alpha occ. eigenvalues -- -10.17394 -10.17394 -10.17393 -10.17382 -10.17382 Alpha occ. eigenvalues -- -10.17382 -10.17224 -10.17224 -10.17224 -0.87880 Alpha occ. eigenvalues -- -0.85841 -0.85841 -0.80521 -0.75228 -0.75228 Alpha occ. eigenvalues -- -0.75119 -0.74604 -0.74604 -0.68296 -0.61602 Alpha occ. eigenvalues -- -0.61323 -0.61323 -0.59900 -0.59900 -0.57085 Alpha occ. eigenvalues -- -0.52472 -0.52472 -0.50653 -0.47789 -0.46660 Alpha occ. eigenvalues -- -0.46660 -0.45110 -0.45110 -0.44707 -0.42603 Alpha occ. eigenvalues -- -0.42540 -0.42540 -0.42000 -0.42000 -0.39800 Alpha occ. eigenvalues -- -0.37222 -0.37222 -0.36721 -0.36180 -0.35202 Alpha occ. eigenvalues -- -0.35202 -0.33991 -0.33748 -0.33748 -0.26270 Alpha occ. eigenvalues -- -0.26270 -0.26223 -0.25349 -0.25349 -0.24005 Alpha virt. eigenvalues -- -0.02803 -0.02265 -0.02265 -0.01053 -0.00840 Alpha virt. eigenvalues -- -0.00840 -0.00133 0.01000 0.01000 0.01659 Alpha virt. eigenvalues -- 0.02753 0.02753 0.03108 0.03970 0.03970 Alpha virt. eigenvalues -- 0.04681 0.05108 0.05108 0.06238 0.06238 Alpha virt. eigenvalues -- 0.06522 0.06635 0.07855 0.08233 0.08233 Alpha virt. eigenvalues -- 0.09424 0.09742 0.09742 0.10524 0.10524 Alpha virt. eigenvalues -- 0.11015 0.12149 0.12172 0.12172 0.12720 Alpha virt. eigenvalues -- 0.13300 0.13300 0.13895 0.13895 0.13969 Alpha virt. eigenvalues -- 0.13969 0.14059 0.15078 0.15625 0.15625 Alpha virt. eigenvalues -- 0.16241 0.16758 0.16758 0.16954 0.17419 Alpha virt. eigenvalues -- 0.17419 0.18102 0.18788 0.18788 0.18928 Alpha virt. eigenvalues -- 0.19077 0.19705 0.19958 0.19958 0.20516 Alpha virt. eigenvalues -- 0.20516 0.20632 0.21016 0.21061 0.21061 Alpha virt. eigenvalues -- 0.21401 0.21401 0.21586 0.22605 0.22605 Alpha virt. eigenvalues -- 0.23130 0.23514 0.23514 0.24282 0.24282 Alpha virt. eigenvalues -- 0.24313 0.24776 0.25373 0.25373 0.25913 Alpha virt. eigenvalues -- 0.26214 0.26214 0.26666 0.27032 0.27032 Alpha virt. eigenvalues -- 0.27638 0.28641 0.28641 0.28678 0.29380 Alpha virt. eigenvalues -- 0.29450 0.29450 0.30200 0.30200 0.30954 Alpha virt. eigenvalues -- 0.31746 0.31746 0.31939 0.32553 0.32771 Alpha virt. eigenvalues -- 0.32771 0.33721 0.33721 0.35906 0.35906 Alpha virt. eigenvalues -- 0.36712 0.38225 0.38502 0.38502 0.39058 Alpha virt. eigenvalues -- 0.40034 0.40034 0.41153 0.46337 0.46337 Alpha virt. eigenvalues -- 0.47433 0.49899 0.50036 0.50036 0.50666 Alpha virt. eigenvalues -- 0.50666 0.50675 0.51084 0.52255 0.52272 Alpha virt. eigenvalues -- 0.52272 0.52480 0.52480 0.53797 0.53797 Alpha virt. eigenvalues -- 0.54466 0.54736 0.55220 0.55220 0.56462 Alpha virt. eigenvalues -- 0.56859 0.56859 0.57870 0.58853 0.58853 Alpha virt. eigenvalues -- 0.59771 0.61262 0.61608 0.61608 0.62213 Alpha virt. eigenvalues -- 0.62213 0.63557 0.63589 0.63589 0.64670 Alpha virt. eigenvalues -- 0.65119 0.65119 0.65343 0.65361 0.65361 Alpha virt. eigenvalues -- 0.65986 0.66624 0.66624 0.67528 0.67528 Alpha virt. eigenvalues -- 0.67895 0.68471 0.68753 0.68753 0.69124 Alpha virt. eigenvalues -- 0.70311 0.70311 0.70835 0.71682 0.71682 Alpha virt. eigenvalues -- 0.71836 0.73472 0.73882 0.73882 0.76001 Alpha virt. eigenvalues -- 0.76001 0.76628 0.77189 0.77189 0.77984 Alpha virt. eigenvalues -- 0.77984 0.78413 0.79255 0.79556 0.79556 Alpha virt. eigenvalues -- 0.80447 0.80447 0.81059 0.81314 0.81395 Alpha virt. eigenvalues -- 0.81395 0.82221 0.82221 0.82467 0.83490 Alpha virt. eigenvalues -- 0.83729 0.83729 0.84394 0.84472 0.84472 Alpha virt. eigenvalues -- 0.84984 0.84984 0.85649 0.86398 0.87641 Alpha virt. eigenvalues -- 0.87641 0.89722 0.89722 0.90981 0.91796 Alpha virt. eigenvalues -- 0.93537 0.93537 0.95793 0.95793 0.96779 Alpha virt. eigenvalues -- 0.98461 1.01368 1.02693 1.02693 1.04239 Alpha virt. eigenvalues -- 1.04474 1.04474 1.07927 1.08345 1.08345 Alpha virt. eigenvalues -- 1.11252 1.11526 1.11526 1.12854 1.12854 Alpha virt. eigenvalues -- 1.16540 1.16540 1.17557 1.20108 1.20852 Alpha virt. eigenvalues -- 1.21178 1.21178 1.21194 1.23488 1.23488 Alpha virt. eigenvalues -- 1.24280 1.24740 1.24740 1.25201 1.27066 Alpha virt. eigenvalues -- 1.27066 1.28794 1.28794 1.30313 1.31261 Alpha virt. eigenvalues -- 1.31261 1.32397 1.32397 1.33276 1.34798 Alpha virt. eigenvalues -- 1.34917 1.34917 1.35968 1.36566 1.36566 Alpha virt. eigenvalues -- 1.37169 1.37458 1.37458 1.38629 1.39891 Alpha virt. eigenvalues -- 1.39891 1.40561 1.44731 1.44731 1.46834 Alpha virt. eigenvalues -- 1.49008 1.49008 1.49487 1.50287 1.50287 Alpha virt. eigenvalues -- 1.51832 1.53352 1.53352 1.54074 1.56208 Alpha virt. eigenvalues -- 1.56208 1.56583 1.56996 1.56996 1.59595 Alpha virt. eigenvalues -- 1.60624 1.60624 1.60624 1.63244 1.63244 Alpha virt. eigenvalues -- 1.63435 1.66169 1.66731 1.66731 1.69212 Alpha virt. eigenvalues -- 1.69212 1.69704 1.71554 1.76262 1.76262 Alpha virt. eigenvalues -- 1.78250 1.79454 1.79454 1.81740 1.81740 Alpha virt. eigenvalues -- 1.83025 1.84386 1.86077 1.86077 1.92175 Alpha virt. eigenvalues -- 1.94521 1.94521 1.98625 1.99066 1.99066 Alpha virt. eigenvalues -- 2.01813 2.02371 2.02371 2.12814 2.12814 Alpha virt. eigenvalues -- 2.15775 2.17594 2.17594 2.18280 2.24831 Alpha virt. eigenvalues -- 2.25810 2.25810 2.32942 2.32942 2.34879 Alpha virt. eigenvalues -- 2.34879 2.34882 2.36279 2.37049 2.37049 Alpha virt. eigenvalues -- 2.43835 2.49348 2.53133 2.53133 2.62214 Alpha virt. eigenvalues -- 2.62374 2.62374 2.65678 2.66937 2.66937 Alpha virt. eigenvalues -- 2.67096 2.67499 2.67499 2.71576 2.71576 Alpha virt. eigenvalues -- 2.72850 2.74484 2.74484 2.75439 2.76585 Alpha virt. eigenvalues -- 2.76590 2.76590 2.77924 2.77925 2.77925 Alpha virt. eigenvalues -- 2.81207 2.82408 2.82408 2.84331 2.84791 Alpha virt. eigenvalues -- 2.84791 2.85724 2.85724 2.85725 2.86239 Alpha virt. eigenvalues -- 2.88771 2.88771 2.93036 2.93036 2.93188 Alpha virt. eigenvalues -- 2.94221 2.98115 2.98115 2.99558 3.01542 Alpha virt. eigenvalues -- 3.01542 3.05802 3.05991 3.05991 3.06015 Alpha virt. eigenvalues -- 3.08103 3.08103 3.12866 3.13585 3.13585 Alpha virt. eigenvalues -- 3.13691 3.15735 3.15735 3.17253 3.18387 Alpha virt. eigenvalues -- 3.18387 3.19536 3.21631 3.21631 3.22312 Alpha virt. eigenvalues -- 3.22806 3.22806 3.25875 3.27622 3.27622 Alpha virt. eigenvalues -- 3.28597 3.28597 3.31021 3.31021 3.31473 Alpha virt. eigenvalues -- 3.32677 3.33080 3.33080 3.34045 3.35159 Alpha virt. eigenvalues -- 3.35159 3.35902 3.37461 3.37911 3.37911 Alpha virt. eigenvalues -- 3.39507 3.39720 3.39720 3.41140 3.45939 Alpha virt. eigenvalues -- 3.45939 3.47957 3.47957 3.48166 3.49752 Alpha virt. eigenvalues -- 3.50747 3.50747 3.51440 3.52480 3.52480 Alpha virt. eigenvalues -- 3.55322 3.55322 3.56719 3.59059 3.59163 Alpha virt. eigenvalues -- 3.59163 3.59914 3.59957 3.59957 3.60770 Alpha virt. eigenvalues -- 3.60770 3.62045 3.63262 3.63853 3.63853 Alpha virt. eigenvalues -- 3.65743 3.66764 3.66764 3.67527 3.70244 Alpha virt. eigenvalues -- 3.70244 3.72517 3.73343 3.73661 3.73661 Alpha virt. eigenvalues -- 3.75142 3.75142 3.76451 3.77287 3.77287 Alpha virt. eigenvalues -- 3.77793 3.79206 3.79206 3.80888 3.81487 Alpha virt. eigenvalues -- 3.81487 3.83981 3.83981 3.85750 3.87400 Alpha virt. eigenvalues -- 3.87400 3.88429 3.92003 3.92701 3.93263 Alpha virt. eigenvalues -- 3.93263 3.93605 3.93605 3.95402 3.95723 Alpha virt. eigenvalues -- 3.95723 3.96966 3.97654 3.97787 3.97787 Alpha virt. eigenvalues -- 4.00906 4.00906 4.08122 4.08122 4.10411 Alpha virt. eigenvalues -- 4.14313 4.14313 4.16988 4.20764 4.20764 Alpha virt. eigenvalues -- 4.23806 4.32946 4.36837 4.36837 4.51575 Alpha virt. eigenvalues -- 4.54371 4.54371 4.57388 4.60943 4.60943 Alpha virt. eigenvalues -- 4.64392 4.69401 4.69401 4.83883 4.84856 Alpha virt. eigenvalues -- 4.84928 4.84928 4.96782 4.96782 5.30535 Alpha virt. eigenvalues -- 5.30753 5.30753 23.71227 23.71227 23.73208 Alpha virt. eigenvalues -- 23.91269 24.00785 24.01335 24.01335 24.03543 Alpha virt. eigenvalues -- 24.03543 24.07236 24.10645 24.10645 24.10990 Alpha virt. eigenvalues -- 24.12408 24.14005 24.14005 24.17137 24.17137 Alpha virt. eigenvalues -- 24.34858 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 7.592663 -0.214575 -0.135815 -0.254875 -0.118433 0.365503 2 C -0.214575 8.551549 -2.479494 0.571629 -0.907214 -0.147460 3 C -0.135815 -2.479494 11.939690 -1.426871 1.037898 -1.928731 4 C -0.254875 0.571629 -1.426871 6.659821 -0.014760 0.753199 5 C -0.118433 -0.907214 1.037898 -0.014760 5.647147 -0.201527 6 C 0.365503 -0.147460 -1.928731 0.753199 -0.201527 7.863292 7 C -0.203063 0.608006 -1.454143 -0.350890 0.316409 -0.552938 8 H -0.055093 0.005921 0.059955 -0.016352 0.033726 -0.157994 9 H 0.001584 0.027928 -0.008522 0.025102 -0.074999 0.429059 10 H -0.000688 0.000086 0.020533 -0.062526 0.423329 -0.052578 11 H 0.002991 0.013608 -0.039986 0.409179 -0.062765 0.015750 12 H 0.001202 -0.080245 0.469995 -0.076518 0.026245 -0.004224 13 C -0.214575 -0.053098 0.581776 -0.099135 -0.007628 -0.175432 14 C -0.203063 0.390125 -0.324797 0.004087 -0.001622 -0.027184 15 C 0.365503 0.117946 -0.010822 0.003809 0.002898 -0.050755 16 C -0.118433 -0.084493 -0.005300 -0.003136 0.002020 0.018105 17 C -0.254875 0.054323 0.270012 0.010433 0.012931 -0.092519 18 C -0.135815 -0.957952 0.287720 -0.057364 0.061165 0.053453 19 H 0.001202 0.002287 0.000768 0.002551 -0.001215 -0.001812 20 H 0.002991 0.001914 0.000469 -0.000050 0.000025 -0.000551 21 H -0.000688 0.000710 -0.000036 -0.000009 0.000007 -0.000161 22 H 0.001584 0.003367 0.000535 0.000012 -0.000011 -0.000789 23 H -0.055093 0.010278 0.000209 -0.001440 0.000123 -0.003205 24 C -0.214575 -0.053098 -0.957952 0.054323 -0.084493 0.117946 25 C -0.135815 0.581776 0.287720 0.270012 -0.005300 -0.010822 26 C -0.254875 -0.099135 -0.057364 0.010433 -0.003136 0.003809 27 C -0.118433 -0.007628 0.061165 0.012931 0.002020 0.002898 28 C 0.365503 -0.175432 0.053453 -0.092519 0.018105 -0.050755 29 C -0.203063 -0.646587 0.137780 -0.216770 0.034314 0.092576 30 H -0.055093 -0.018543 -0.007746 0.007258 -0.002517 0.010962 31 H 0.001584 0.000376 -0.000630 0.000122 -0.000121 0.000541 32 H -0.000688 -0.000407 -0.000025 -0.000018 0.000000 -0.000007 33 H 0.002991 0.000666 -0.000245 0.000055 -0.000009 0.000026 34 H 0.001202 -0.003818 0.005854 -0.001519 0.000150 -0.000334 35 H 0.431614 -0.104889 0.049322 0.032006 -0.001400 0.004125 7 8 9 10 11 12 1 C -0.203063 -0.055093 0.001584 -0.000688 0.002991 0.001202 2 C 0.608006 0.005921 0.027928 0.000086 0.013608 -0.080245 3 C -1.454143 0.059955 -0.008522 0.020533 -0.039986 0.469995 4 C -0.350890 -0.016352 0.025102 -0.062526 0.409179 -0.076518 5 C 0.316409 0.033726 -0.074999 0.423329 -0.062765 0.026245 6 C -0.552938 -0.157994 0.429059 -0.052578 0.015750 -0.004224 7 C 7.721475 0.481769 -0.063747 0.008738 -0.003133 0.004494 8 H 0.481769 0.557541 -0.005605 -0.000464 0.000106 -0.000493 9 H -0.063747 -0.005605 0.591529 -0.005771 -0.000446 0.000105 10 H 0.008738 -0.000464 -0.005771 0.593255 -0.005658 -0.000436 11 H -0.003133 0.000106 -0.000446 -0.005658 0.593211 -0.006345 12 H 0.004494 -0.000493 0.000105 -0.000436 -0.006345 0.584234 13 C -0.646587 -0.018543 0.000376 -0.000407 0.000666 -0.003818 14 C 0.316606 0.006293 0.000600 -0.000125 0.000180 -0.003461 15 C 0.092576 0.010962 0.000541 -0.000007 0.000026 -0.000334 16 C 0.034314 -0.002517 -0.000121 0.000000 -0.000009 0.000150 17 C -0.216770 0.007258 0.000122 -0.000018 0.000055 -0.001519 18 C 0.137780 -0.007746 -0.000630 -0.000025 -0.000245 0.005854 19 H -0.008407 -0.000054 0.000001 0.000000 -0.000003 0.000037 20 H -0.001383 -0.000019 0.000000 0.000000 0.000000 0.000000 21 H -0.000506 0.000009 0.000000 0.000000 0.000000 0.000000 22 H -0.003292 -0.000036 0.000000 0.000000 0.000000 0.000000 23 H -0.016952 -0.000889 0.000004 0.000000 0.000000 0.000015 24 C 0.390125 0.010278 0.003367 0.000710 0.001914 0.002287 25 C -0.324797 0.000209 0.000535 -0.000036 0.000469 0.000768 26 C 0.004087 -0.001440 0.000012 -0.000009 -0.000050 0.002551 27 C -0.001622 0.000123 -0.000011 0.000007 0.000025 -0.001215 28 C -0.027184 -0.003205 -0.000789 -0.000161 -0.000551 -0.001812 29 C 0.316606 -0.016952 -0.003292 -0.000506 -0.001383 -0.008407 30 H 0.006293 -0.000889 -0.000036 0.000009 -0.000019 -0.000054 31 H 0.000600 0.000004 0.000000 0.000000 0.000000 0.000001 32 H -0.000125 0.000000 0.000000 0.000000 0.000000 0.000000 33 H 0.000180 0.000000 0.000000 0.000000 0.000000 -0.000003 34 H -0.003461 0.000015 0.000000 0.000000 0.000000 0.000037 35 H -0.041910 -0.000348 0.000029 -0.000002 -0.000078 0.006008 13 14 15 16 17 18 1 C -0.214575 -0.203063 0.365503 -0.118433 -0.254875 -0.135815 2 C -0.053098 0.390125 0.117946 -0.084493 0.054323 -0.957952 3 C 0.581776 -0.324797 -0.010822 -0.005300 0.270012 0.287720 4 C -0.099135 0.004087 0.003809 -0.003136 0.010433 -0.057364 5 C -0.007628 -0.001622 0.002898 0.002020 0.012931 0.061165 6 C -0.175432 -0.027184 -0.050755 0.018105 -0.092519 0.053453 7 C -0.646587 0.316606 0.092576 0.034314 -0.216770 0.137780 8 H -0.018543 0.006293 0.010962 -0.002517 0.007258 -0.007746 9 H 0.000376 0.000600 0.000541 -0.000121 0.000122 -0.000630 10 H -0.000407 -0.000125 -0.000007 0.000000 -0.000018 -0.000025 11 H 0.000666 0.000180 0.000026 -0.000009 0.000055 -0.000245 12 H -0.003818 -0.003461 -0.000334 0.000150 -0.001519 0.005854 13 C 8.551549 0.608006 -0.147460 -0.907214 0.571629 -2.479494 14 C 0.608006 7.721475 -0.552938 0.316409 -0.350890 -1.454143 15 C -0.147460 -0.552938 7.863292 -0.201527 0.753199 -1.928731 16 C -0.907214 0.316409 -0.201527 5.647147 -0.014760 1.037898 17 C 0.571629 -0.350890 0.753199 -0.014760 6.659821 -1.426871 18 C -2.479494 -1.454143 -1.928731 1.037898 -1.426871 11.939690 19 H -0.080245 0.004494 -0.004224 0.026245 -0.076518 0.469995 20 H 0.013608 -0.003133 0.015750 -0.062765 0.409179 -0.039986 21 H 0.000086 0.008738 -0.052578 0.423329 -0.062526 0.020533 22 H 0.027928 -0.063747 0.429059 -0.074999 0.025102 -0.008522 23 H 0.005921 0.481769 -0.157994 0.033726 -0.016352 0.059955 24 C -0.053098 -0.646587 -0.175432 -0.007628 -0.099135 0.581776 25 C -0.957952 0.137780 0.053453 0.061165 -0.057364 0.287720 26 C 0.054323 -0.216770 -0.092519 0.012931 0.010433 0.270012 27 C -0.084493 0.034314 0.018105 0.002020 -0.003136 -0.005300 28 C 0.117946 0.092576 -0.050755 0.002898 0.003809 -0.010822 29 C 0.390125 0.316606 -0.027184 -0.001622 0.004087 -0.324797 30 H 0.010278 -0.016952 -0.003205 0.000123 -0.001440 0.000209 31 H 0.003367 -0.003292 -0.000789 -0.000011 0.000012 0.000535 32 H 0.000710 -0.000506 -0.000161 0.000007 -0.000009 -0.000036 33 H 0.001914 -0.001383 -0.000551 0.000025 -0.000050 0.000469 34 H 0.002287 -0.008407 -0.001812 -0.001215 0.002551 0.000768 35 H -0.104889 -0.041910 0.004125 -0.001400 0.032006 0.049322 19 20 21 22 23 24 1 C 0.001202 0.002991 -0.000688 0.001584 -0.055093 -0.214575 2 C 0.002287 0.001914 0.000710 0.003367 0.010278 -0.053098 3 C 0.000768 0.000469 -0.000036 0.000535 0.000209 -0.957952 4 C 0.002551 -0.000050 -0.000009 0.000012 -0.001440 0.054323 5 C -0.001215 0.000025 0.000007 -0.000011 0.000123 -0.084493 6 C -0.001812 -0.000551 -0.000161 -0.000789 -0.003205 0.117946 7 C -0.008407 -0.001383 -0.000506 -0.003292 -0.016952 0.390125 8 H -0.000054 -0.000019 0.000009 -0.000036 -0.000889 0.010278 9 H 0.000001 0.000000 0.000000 0.000000 0.000004 0.003367 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000710 11 H -0.000003 0.000000 0.000000 0.000000 0.000000 0.001914 12 H 0.000037 0.000000 0.000000 0.000000 0.000015 0.002287 13 C -0.080245 0.013608 0.000086 0.027928 0.005921 -0.053098 14 C 0.004494 -0.003133 0.008738 -0.063747 0.481769 -0.646587 15 C -0.004224 0.015750 -0.052578 0.429059 -0.157994 -0.175432 16 C 0.026245 -0.062765 0.423329 -0.074999 0.033726 -0.007628 17 C -0.076518 0.409179 -0.062526 0.025102 -0.016352 -0.099135 18 C 0.469995 -0.039986 0.020533 -0.008522 0.059955 0.581776 19 H 0.584234 -0.006345 -0.000436 0.000105 -0.000493 -0.003818 20 H -0.006345 0.593211 -0.005658 -0.000446 0.000106 0.000666 21 H -0.000436 -0.005658 0.593255 -0.005771 -0.000464 -0.000407 22 H 0.000105 -0.000446 -0.005771 0.591529 -0.005605 0.000376 23 H -0.000493 0.000106 -0.000464 -0.005605 0.557541 -0.018543 24 C -0.003818 0.000666 -0.000407 0.000376 -0.018543 8.551549 25 C 0.005854 -0.000245 -0.000025 -0.000630 -0.007746 -2.479494 26 C -0.001519 0.000055 -0.000018 0.000122 0.007258 0.571629 27 C 0.000150 -0.000009 0.000000 -0.000121 -0.002517 -0.907214 28 C -0.000334 0.000026 -0.000007 0.000541 0.010962 -0.147460 29 C -0.003461 0.000180 -0.000125 0.000600 0.006293 0.608006 30 H 0.000015 0.000000 0.000000 0.000004 -0.000889 0.005921 31 H 0.000000 0.000000 0.000000 0.000000 -0.000036 0.027928 32 H 0.000000 0.000000 0.000000 0.000000 0.000009 0.000086 33 H 0.000000 0.000000 0.000000 0.000000 -0.000019 0.013608 34 H 0.000037 -0.000003 0.000000 0.000001 -0.000054 -0.080245 35 H 0.006008 -0.000078 -0.000002 0.000029 -0.000348 -0.104889 25 26 27 28 29 30 1 C -0.135815 -0.254875 -0.118433 0.365503 -0.203063 -0.055093 2 C 0.581776 -0.099135 -0.007628 -0.175432 -0.646587 -0.018543 3 C 0.287720 -0.057364 0.061165 0.053453 0.137780 -0.007746 4 C 0.270012 0.010433 0.012931 -0.092519 -0.216770 0.007258 5 C -0.005300 -0.003136 0.002020 0.018105 0.034314 -0.002517 6 C -0.010822 0.003809 0.002898 -0.050755 0.092576 0.010962 7 C -0.324797 0.004087 -0.001622 -0.027184 0.316606 0.006293 8 H 0.000209 -0.001440 0.000123 -0.003205 -0.016952 -0.000889 9 H 0.000535 0.000012 -0.000011 -0.000789 -0.003292 -0.000036 10 H -0.000036 -0.000009 0.000007 -0.000161 -0.000506 0.000009 11 H 0.000469 -0.000050 0.000025 -0.000551 -0.001383 -0.000019 12 H 0.000768 0.002551 -0.001215 -0.001812 -0.008407 -0.000054 13 C -0.957952 0.054323 -0.084493 0.117946 0.390125 0.010278 14 C 0.137780 -0.216770 0.034314 0.092576 0.316606 -0.016952 15 C 0.053453 -0.092519 0.018105 -0.050755 -0.027184 -0.003205 16 C 0.061165 0.012931 0.002020 0.002898 -0.001622 0.000123 17 C -0.057364 0.010433 -0.003136 0.003809 0.004087 -0.001440 18 C 0.287720 0.270012 -0.005300 -0.010822 -0.324797 0.000209 19 H 0.005854 -0.001519 0.000150 -0.000334 -0.003461 0.000015 20 H -0.000245 0.000055 -0.000009 0.000026 0.000180 0.000000 21 H -0.000025 -0.000018 0.000000 -0.000007 -0.000125 0.000000 22 H -0.000630 0.000122 -0.000121 0.000541 0.000600 0.000004 23 H -0.007746 0.007258 -0.002517 0.010962 0.006293 -0.000889 24 C -2.479494 0.571629 -0.907214 -0.147460 0.608006 0.005921 25 C 11.939690 -1.426871 1.037898 -1.928731 -1.454143 0.059955 26 C -1.426871 6.659821 -0.014760 0.753199 -0.350890 -0.016352 27 C 1.037898 -0.014760 5.647147 -0.201527 0.316409 0.033726 28 C -1.928731 0.753199 -0.201527 7.863292 -0.552938 -0.157994 29 C -1.454143 -0.350890 0.316409 -0.552938 7.721475 0.481769 30 H 0.059955 -0.016352 0.033726 -0.157994 0.481769 0.557541 31 H -0.008522 0.025102 -0.074999 0.429059 -0.063747 -0.005605 32 H 0.020533 -0.062526 0.423329 -0.052578 0.008738 -0.000464 33 H -0.039986 0.409179 -0.062765 0.015750 -0.003133 0.000106 34 H 0.469995 -0.076518 0.026245 -0.004224 0.004494 -0.000493 35 H 0.049322 0.032006 -0.001400 0.004125 -0.041910 -0.000348 31 32 33 34 35 1 C 0.001584 -0.000688 0.002991 0.001202 0.431614 2 C 0.000376 -0.000407 0.000666 -0.003818 -0.104889 3 C -0.000630 -0.000025 -0.000245 0.005854 0.049322 4 C 0.000122 -0.000018 0.000055 -0.001519 0.032006 5 C -0.000121 0.000000 -0.000009 0.000150 -0.001400 6 C 0.000541 -0.000007 0.000026 -0.000334 0.004125 7 C 0.000600 -0.000125 0.000180 -0.003461 -0.041910 8 H 0.000004 0.000000 0.000000 0.000015 -0.000348 9 H 0.000000 0.000000 0.000000 0.000000 0.000029 10 H 0.000000 0.000000 0.000000 0.000000 -0.000002 11 H 0.000000 0.000000 0.000000 0.000000 -0.000078 12 H 0.000001 0.000000 -0.000003 0.000037 0.006008 13 C 0.003367 0.000710 0.001914 0.002287 -0.104889 14 C -0.003292 -0.000506 -0.001383 -0.008407 -0.041910 15 C -0.000789 -0.000161 -0.000551 -0.001812 0.004125 16 C -0.000011 0.000007 0.000025 -0.001215 -0.001400 17 C 0.000012 -0.000009 -0.000050 0.002551 0.032006 18 C 0.000535 -0.000036 0.000469 0.000768 0.049322 19 H 0.000000 0.000000 0.000000 0.000037 0.006008 20 H 0.000000 0.000000 0.000000 -0.000003 -0.000078 21 H 0.000000 0.000000 0.000000 0.000000 -0.000002 22 H 0.000000 0.000000 0.000000 0.000001 0.000029 23 H -0.000036 0.000009 -0.000019 -0.000054 -0.000348 24 C 0.027928 0.000086 0.013608 -0.080245 -0.104889 25 C -0.008522 0.020533 -0.039986 0.469995 0.049322 26 C 0.025102 -0.062526 0.409179 -0.076518 0.032006 27 C -0.074999 0.423329 -0.062765 0.026245 -0.001400 28 C 0.429059 -0.052578 0.015750 -0.004224 0.004125 29 C -0.063747 0.008738 -0.003133 0.004494 -0.041910 30 H -0.005605 -0.000464 0.000106 -0.000493 -0.000348 31 H 0.591529 -0.005771 -0.000446 0.000105 0.000029 32 H -0.005771 0.593255 -0.005658 -0.000436 -0.000002 33 H -0.000446 -0.005658 0.593211 -0.006345 -0.000078 34 H 0.000105 -0.000436 -0.006345 0.584234 0.006008 35 H 0.000029 -0.000002 -0.000078 0.006008 0.665465 Mulliken charges: 1 1 C -0.190484 2 C 1.091577 3 C -0.426373 4 C -0.152208 5 C -0.131363 6 C -0.271466 7 C -0.519149 8 H 0.114471 9 H 0.083080 10 H 0.082753 11 H 0.082492 12 H 0.084904 13 C 1.091577 14 C -0.519149 15 C -0.271466 16 C -0.131363 17 C -0.152208 18 C -0.426373 19 H 0.084904 20 H 0.082492 21 H 0.082753 22 H 0.083080 23 H 0.114471 24 C 1.091577 25 C -0.426373 26 C -0.152208 27 C -0.131363 28 C -0.271466 29 C -0.519149 30 H 0.114471 31 H 0.083080 32 H 0.082753 33 H 0.082492 34 H 0.084904 35 H 0.074331 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.116153 2 C 1.091577 3 C -0.341469 4 C -0.069716 5 C -0.048610 6 C -0.188386 7 C -0.404678 13 C 1.091577 14 C -0.404678 15 C -0.188386 16 C -0.048610 17 C -0.069716 18 C -0.341469 24 C 1.091577 25 C -0.341469 26 C -0.069716 27 C -0.048610 28 C -0.188386 29 C -0.404678 Electronic spatial extent (au): = 5024.0321 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0818 Tot= 0.0818 Quadrupole moment (field-independent basis, Debye-Ang): XX= -108.6274 YY= -108.6274 ZZ= -106.7178 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6366 YY= -0.6366 ZZ= 1.2731 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -13.9236 YYY= 28.5885 ZZZ= 1.5250 XYY= 13.9236 XXY= -28.5885 XXZ= -5.4162 XZZ= 0.0000 YZZ= 0.0000 YYZ= -5.4162 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3083.3305 YYYY= -3083.3305 ZZZZ= -688.7159 XXXY= 0.0000 XXXZ= -76.4325 YYYX= 0.0000 YYYZ= -24.3409 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -1027.7768 XXZZ= -628.2713 YYZZ= -628.2713 XXYZ= 24.3409 YYXZ= 76.4325 ZZXY= 0.0000 N-N= 1.282546453431D+03 E-N=-4.267120493754D+03 KE= 7.306197007600D+02 1\1\GINC-COMPUTE-0-14\SP\RB3LYP\6-311+G(2d,p)\C19H16\ZDANOVSKAIA\25-Ma y-2017\0\\#N B3LYP/6-311+G(2d,p) NMR Geom=Connectivity\\1. Triphenylme thane\\0,1\C\C,1,1.529284585\C,2,1.397819584,1,118.8664643\C,3,1.38914 2664,2,121.1214449,1,178.9917073,0\C,4,1.392067021,3,120.0685168,2,-0. 06060197,0\C,5,1.389595111,4,119.3910695,3,0.21136612,0\C,6,1.39302099 3,5,120.3550588,4,-0.02689554,0\H,7,1.083087217,6,119.4233284,5,179.03 12903,0\H,6,1.083890598,5,120.0663109,4,179.5802024,0\H,5,1.083541232, 4,120.2888106,3,179.8098869,0\H,4,1.08383477,3,119.805211,2,179.732456 9,0\H,3,1.085008175,2,119.3636395,1,-0.85986953,0\C,1,1.529284902,2,11 3.0144304,3,150.7490175,0\C,13,1.394655494,1,122.8526074,2,99.9121743, 0\C,14,1.393020259,13,120.7858413,1,-178.7750708,0\C,15,1.389595281,14 ,120.3550284,13,-0.31315496,0\C,16,1.392066511,15,119.3910774,14,-0.02 697134,0\C,13,1.397819603,1,118.866458,2,-79.31467315,0\H,18,1.0850085 17,13,119.363629,1,-0.85986022,0\H,17,1.083835086,18,119.8051827,13,17 9.7324953,0\H,16,1.083541059,17,120.2888252,18,179.809873,0\H,15,1.083 890578,16,120.0663022,17,179.580175,0\H,14,1.083087454,13,119.7876335, 1,1.8828693,0\C,1,1.529284902,2,113.0144304,3,-79.31468425,0\C,24,1.39 7818845,1,118.8664711,2,150.7489813,0\C,25,1.389142866,24,121.1214441, 1,178.9917149,0\C,26,1.392066637,25,120.0684889,24,-0.06058804,0\C,27, 1.389595238,26,119.391118,25,0.21141919,0\C,28,1.393020417,27,120.3550 051,26,-0.02698733,0\H,29,1.083087773,28,119.4233112,27,179.0313113,0\ H,28,1.083889995,27,120.0663161,26,179.5802462,0\H,27,1.083541653,26,1 20.2887986,25,179.8098526,0\H,26,1.083835117,25,119.8051913,24,179.732 5388,0\H,25,1.085008378,24,119.3636636,1,-0.85980504,0\H,1,1.094714,2, 105.6412781,3,35.71716664,0\\Version=EM64L-G09RevD.01\State=1-A\HF=-73 3.8639637\RMSD=8.765e-09\Dipole=0.025173,-0.0181,-0.0086807\Quadrupole =0.3946262,-0.0245663,-0.3700599,-0.6240393,-0.2992879,0.2151961\PG=C0 3 [C3(C1H1),X(C18H15)]\\@ "ANNA, YOU MUSN'T SPEAK OF OXIDIZED MURIATIC ACID ANYMORE, FROM NOW ON YOU MUST SAY CHLORINE." -- JENS JACOB BERZELIUS, IN 1820, TO HIS COOK, WHO HAD COMPLAINED OF THE SMELL OF THE FLASK SHE WAS CLEANING. Job cpu time: 0 days 2 hours 3 minutes 13.3 seconds. File lengths (MBytes): RWF= 210 Int= 0 D2E= 0 Chk= 21 Scr= 1 Normal termination of Gaussian 09 at Thu May 25 10:36:00 2017.