Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/672937/Gau-12918.inp" -scrdir="/scratch/webmo-13362/672937/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 12919. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 25-Dec-2021 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %mem=6gb -------------------------------------------- #N B3LYP/6-311+G(2d,p) NMR Geom=Connectivity -------------------------------------------- 1/38=1,57=2,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,74=-5/1,2,3,8; 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; ------------------------------------------- C17H14O UW-Bootcamp cis,cis-dibenzylacetone ------------------------------------------- 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 C 7 B7 6 A6 5 D5 0 C 8 B8 7 A7 6 D6 0 H 9 B9 8 A8 7 D7 0 H 8 B10 7 A9 6 D8 0 H 7 B11 6 A10 5 D9 0 H 6 B12 5 A11 4 D10 0 H 5 B13 4 A12 9 D11 0 H 3 B14 2 A13 1 D12 0 H 2 B15 1 A14 3 D13 0 C 1 B16 2 A15 3 D14 0 C 17 B17 1 A16 2 D15 0 C 18 B18 17 A17 1 D16 0 C 19 B19 18 A18 17 D17 0 C 20 B20 19 A19 18 D18 0 C 21 B21 20 A20 19 D19 0 C 22 B22 21 A21 20 D20 0 C 19 B23 20 A22 21 D21 0 H 24 B24 19 A23 20 D22 0 H 23 B25 24 A24 19 D23 0 H 22 B26 23 A25 24 D24 0 H 21 B27 22 A26 23 D25 0 H 20 B28 19 A27 24 D26 0 H 18 B29 17 A28 1 D27 0 H 17 B30 1 A29 2 D28 0 O 1 B31 2 A30 3 D29 0 Variables: B1 1.47974 B2 1.35519 B3 1.46074 B4 1.40604 B5 1.38816 B6 1.39194 B7 1.39192 B8 1.38564 B9 1.08448 B10 1.08345 B11 1.08372 B12 1.08373 B13 1.07866 B14 1.08809 B15 1.08441 B16 1.47974 B17 1.35519 B18 1.46074 B19 1.40604 B20 1.38816 B21 1.39194 B22 1.39192 B23 1.40914 B24 1.08448 B25 1.08345 B26 1.08372 B27 1.08373 B28 1.07866 B29 1.08809 B30 1.08441 B31 1.22983 A1 132.66566 A2 136.81429 A3 126.20728 A4 120.39494 A5 120.86909 A6 119.58698 A7 119.75921 A8 119.39548 A9 120.29566 A10 120.25022 A11 119.28513 A12 118.88024 A13 112.34812 A14 113.46387 A15 112.98592 A16 132.66566 A17 136.81429 A18 126.20728 A19 120.39494 A20 120.86909 A21 119.58698 A22 117.84328 A23 119.05802 A24 119.94513 A25 120.1628 A26 119.84578 A27 118.88024 A28 112.34812 A29 113.46387 A30 123.50704 D1 0. D2 0. D3 180. D4 0. D5 0. D6 0. D7 180. D8 180. D9 180. D10 180. D11 180. D12 180. D13 180. D14 180. D15 180. D16 0. D17 0. D18 180. D19 0. D20 0. D21 0. D22 180. D23 180. D24 180. D25 180. D26 180. D27 180. D28 0. D29 0. 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 1.479740 3 6 0 0.996496 0.000000 2.398175 4 6 0 2.457172 0.000000 2.384917 5 6 0 3.277399 0.000000 1.242915 6 6 0 4.659640 0.000000 1.370954 7 6 0 5.260568 0.000000 2.626492 8 6 0 4.465459 0.000000 3.768964 9 6 0 3.085257 0.000000 3.646342 10 1 0 2.471430 0.000000 4.540384 11 1 0 4.921083 0.000000 4.751955 12 1 0 6.340690 0.000000 2.714790 13 1 0 5.274675 0.000000 0.478658 14 1 0 2.814172 0.000000 0.268789 15 1 0 0.618688 0.000000 3.418564 16 1 0 -0.994744 0.000000 1.911522 17 6 0 -1.362250 0.000000 -0.577846 18 6 0 -1.818626 0.000000 -1.853874 19 6 0 -1.236019 0.000000 -3.193397 20 6 0 0.135612 0.000000 -3.502540 21 6 0 0.557511 0.000000 -4.825033 22 6 0 -0.363674 0.000000 -5.868542 23 6 0 -1.725928 0.000000 -5.582704 24 6 0 -2.152018 0.000000 -4.264204 25 1 0 -3.214776 0.000000 -4.048243 26 1 0 -2.452947 0.000000 -6.386015 27 1 0 -0.023168 0.000000 -6.897383 28 1 0 1.619134 0.000000 -5.042788 29 1 0 0.851500 0.000000 -2.695692 30 1 0 -2.905532 0.000000 -1.904530 31 1 0 -2.148201 0.000000 0.169304 32 8 0 1.025453 0.000000 -0.678914 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.479740 0.000000 3 C 2.596969 1.355186 0.000000 4 C 3.424256 2.618595 1.460736 0.000000 5 C 3.505165 3.285944 2.556784 1.406037 0.000000 6 C 4.857135 4.660910 3.804446 2.424662 1.388159 7 C 5.879800 5.384108 4.270180 2.813785 2.418109 8 C 5.843407 5.018054 3.729981 2.439016 2.791489 9 C 4.776465 3.770010 2.433278 1.409142 2.411095 10 H 5.169435 3.933892 2.600863 2.155514 3.394538 11 H 6.840917 5.909691 4.576316 3.416684 3.874928 12 H 6.897422 6.459853 5.353564 3.897502 3.398554 13 H 5.296349 5.368833 4.689068 3.401786 2.138505 14 H 2.826979 3.063652 2.799684 2.146031 1.078657 15 H 3.474097 2.035144 1.088086 2.109135 3.435432 16 H 2.154862 1.084413 2.049846 3.484226 4.324146 17 C 1.479740 2.467668 3.797418 4.833834 4.984126 18 C 2.596969 3.797418 5.099494 6.020781 5.963184 19 C 3.424256 4.833834 6.020781 6.690086 6.328649 20 C 3.505165 4.984126 5.963184 6.328649 5.691236 21 C 4.857135 6.329374 7.236535 7.456010 6.649645 22 C 5.879800 7.357276 8.377868 8.722199 7.989382 23 C 5.843407 7.270278 8.432439 8.998962 8.462998 24 C 4.776465 6.133847 7.368883 8.090454 7.733494 25 H 5.169435 6.394793 7.700073 8.576511 8.375242 26 H 6.840917 8.239360 9.437196 10.051792 9.541354 27 H 6.897422 8.377156 9.351317 9.607976 8.783974 28 H 5.296349 6.720489 7.466969 7.474833 6.500762 29 H 2.826979 4.261372 5.095931 5.328300 4.625755 30 H 3.474097 4.460426 5.808537 6.867165 6.937942 31 H 2.154862 2.516349 3.854476 5.110617 5.530802 32 O 1.229828 2.389841 3.077225 3.381846 2.960521 6 7 8 9 10 6 C 0.000000 7 C 1.391938 0.000000 8 C 2.405859 1.391919 0.000000 9 C 2.766961 2.402514 1.385638 0.000000 10 H 3.851435 3.382643 2.138045 1.084479 0.000000 11 H 3.391095 2.152404 1.083451 2.143045 2.458772 12 H 2.152168 1.083725 2.151226 3.386094 4.278313 13 H 1.083725 2.147881 3.388354 3.850685 4.935160 14 H 2.149539 3.397591 3.870138 3.388414 4.285323 15 H 4.530121 4.708973 3.862697 2.477064 2.165903 16 H 5.680165 6.296040 5.767487 4.433510 4.350320 17 C 6.329374 7.357276 7.270278 6.133847 6.394793 18 C 7.236535 8.377868 8.432439 7.368883 7.700073 19 C 7.456010 8.722199 8.998962 8.090454 8.576511 20 C 6.649645 7.989382 8.462998 7.733494 8.375242 21 C 7.430862 8.811582 9.440806 8.840457 9.558981 22 C 8.811582 10.188116 10.779705 10.120679 10.788121 23 C 9.440806 10.779705 11.215478 10.407823 10.958774 24 C 8.840457 10.120679 10.407823 9.487138 9.944700 25 H 9.558981 10.788121 10.958774 9.944700 10.300362 26 H 10.524232 11.862699 12.287715 11.459489 11.984811 27 H 9.502320 10.891377 11.572326 10.992381 11.706645 28 H 7.097941 8.489871 9.260051 8.811952 9.620998 29 H 5.571314 6.911261 7.406245 6.723918 7.415186 30 H 8.243823 9.338917 9.301615 8.167113 8.393369 31 H 6.913079 7.805616 7.529810 6.283222 6.359822 32 O 4.172442 5.372329 5.622922 4.790681 5.415895 11 12 13 14 15 11 H 0.000000 12 H 2.483007 0.000000 13 H 4.287902 2.477232 0.000000 14 H 4.953570 4.291766 2.469437 0.000000 15 H 4.504280 5.765120 5.506475 3.839431 0.000000 16 H 6.562399 7.379284 6.431074 4.148061 2.207791 17 C 8.239360 8.377156 6.720489 4.261372 4.460426 18 C 9.437196 9.351317 7.466969 5.095931 5.808537 19 C 10.051792 9.607976 7.474833 5.328300 6.867165 20 C 9.541354 8.783974 6.500762 4.625755 6.937942 21 C 10.524232 9.502320 7.097941 5.571314 8.243823 22 C 11.862699 10.891377 8.489871 6.911261 9.338917 23 C 12.287715 11.572326 9.260051 7.406245 9.301615 24 C 11.459489 10.992381 8.811952 6.723918 8.167113 25 H 11.984811 11.706645 9.620998 7.415186 8.393369 26 H 13.357796 12.655146 10.336338 8.486988 10.274469 27 H 12.655146 11.527904 9.081471 7.707433 10.335896 28 H 10.336338 9.081471 6.621884 5.444352 8.520292 29 H 8.486988 7.707433 5.444352 3.555310 6.118687 30 H 10.274469 10.335896 8.520292 6.118687 6.384000 31 H 8.424694 8.862323 7.429319 4.963370 4.267712 32 O 6.683582 6.306265 4.404073 2.024267 4.117618 16 17 18 19 20 16 H 0.000000 17 C 2.516349 0.000000 18 C 3.854476 1.355186 0.000000 19 C 5.110617 2.618595 1.460736 0.000000 20 C 5.530802 3.285944 2.556784 1.406037 0.000000 21 C 6.913079 4.660910 3.804446 2.424662 1.388159 22 C 7.805616 5.384108 4.270180 2.813785 2.418109 23 C 7.529810 5.018054 3.729981 2.439016 2.791489 24 C 6.283222 3.770010 2.433278 1.409142 2.411095 25 H 6.359822 3.933892 2.600863 2.155514 3.394538 26 H 8.424694 5.909691 4.576316 3.416684 3.874928 27 H 8.862323 6.459853 5.353564 3.897502 3.398554 28 H 7.429319 5.368833 4.689068 3.401786 2.138505 29 H 4.963370 3.063652 2.799684 2.146031 1.078657 30 H 4.267712 2.035144 1.088086 2.109135 3.435432 31 H 2.089446 1.084413 2.049846 3.484226 4.324146 32 O 3.285049 2.389841 3.077225 3.381846 2.960521 21 22 23 24 25 21 C 0.000000 22 C 1.391938 0.000000 23 C 2.405859 1.391919 0.000000 24 C 2.766961 2.402514 1.385638 0.000000 25 H 3.851435 3.382643 2.138045 1.084479 0.000000 26 H 3.391095 2.152404 1.083451 2.143045 2.458772 27 H 2.152168 1.083725 2.151226 3.386094 4.278313 28 H 1.083725 2.147881 3.388354 3.850685 4.935160 29 H 2.149539 3.397591 3.870138 3.388414 4.285323 30 H 4.530121 4.708973 3.862697 2.477064 2.165903 31 H 5.680165 6.296040 5.767487 4.433510 4.350320 32 O 4.172442 5.372329 5.622922 4.790681 5.415895 26 27 28 29 30 26 H 0.000000 27 H 2.483007 0.000000 28 H 4.287902 2.477232 0.000000 29 H 4.953570 4.291766 2.469437 0.000000 30 H 4.504280 5.765120 5.506475 3.839431 0.000000 31 H 6.562399 7.379284 6.431074 4.148061 2.207791 32 O 6.683582 6.306265 4.404073 2.024267 4.117618 31 32 31 H 0.000000 32 O 3.285049 0.000000 Stoichiometry C17H14O Framework group C2V[C2(CO),SGV(C16H14)] Deg. of freedom 31 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 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 0.000000 -1.148963 2 6 0 0.000000 -1.233834 -1.965838 3 6 0 0.000000 -2.549747 -1.641954 4 6 0 0.000000 -3.345043 -0.416697 5 6 0 -0.000000 -2.845618 0.897653 6 6 0 -0.000000 -3.715431 1.979508 7 6 0 -0.000000 -5.094058 1.787466 8 6 0 -0.000000 -5.607739 0.493800 9 6 0 0.000000 -4.743569 -0.589345 10 1 0 0.000000 -5.150181 -1.594711 11 1 0 -0.000000 -6.678898 0.331058 12 1 0 -0.000000 -5.763952 2.639347 13 1 0 -0.000000 -3.310942 2.984918 14 1 0 -0.000000 -1.777655 1.049162 15 1 0 0.000000 -3.192000 -2.520272 16 1 0 0.000000 -1.044723 -3.033634 17 6 0 0.000000 1.233834 -1.965838 18 6 0 0.000000 2.549747 -1.641954 19 6 0 0.000000 3.345043 -0.416697 20 6 0 0.000000 2.845618 0.897653 21 6 0 0.000000 3.715431 1.979508 22 6 0 0.000000 5.094058 1.787466 23 6 0 0.000000 5.607739 0.493800 24 6 0 0.000000 4.743569 -0.589345 25 1 0 0.000000 5.150181 -1.594711 26 1 0 0.000000 6.678898 0.331058 27 1 0 0.000000 5.763952 2.639347 28 1 0 0.000000 3.310942 2.984918 29 1 0 0.000000 1.777655 1.049162 30 1 0 0.000000 3.192000 -2.520272 31 1 0 0.000000 1.044723 -3.033634 32 8 0 -0.000000 0.000000 0.080865 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1162805 0.1596348 0.1396622 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 233 symmetry adapted cartesian basis functions of A1 symmetry. There are 75 symmetry adapted cartesian basis functions of A2 symmetry. There are 83 symmetry adapted cartesian basis functions of B1 symmetry. There are 215 symmetry adapted cartesian basis functions of B2 symmetry. There are 213 symmetry adapted basis functions of A1 symmetry. There are 75 symmetry adapted basis functions of A2 symmetry. There are 83 symmetry adapted basis functions of B1 symmetry. There are 199 symmetry adapted basis functions of B2 symmetry. 570 basis functions, 868 primitive gaussians, 606 cartesian basis functions 62 alpha electrons 62 beta electrons nuclear repulsion energy 1093.6356298794 Hartrees. NAtoms= 32 NActive= 32 NUniq= 17 SFac= 3.54D+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= 570 RedAO= T EigKep= 1.16D-06 NBF= 213 75 83 199 NBsUse= 566 1.00D-06 EigRej= 7.31D-07 NBFU= 211 75 83 197 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 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 (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (A1) (A2) (B1) (A2) (B1) (B2) (B1) (A2) Virtual (B1) (A2) (B1) (A2) (B1) (A2) (A1) (B2) (B1) (A1) (B2) (A1) (A2) (A1) (B2) (B1) (A1) (B2) (B2) (A1) (B1) (A2) (A1) (B2) (A1) (B1) (A1) (B1) (B2) (A1) (A2) (A2) (B2) (B2) (B1) (A1) (B2) (A1) (B2) (B1) (A1) (A1) (A2) (B2) (A1) (A1) (B2) (B2) (A1) (A2) (B1) (A1) (B2) (B2) (A1) (B1) (A2) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A2) (B1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (B2) (A1) (B2) (B2) (A1) (A1) (A2) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (B2) (A2) (B2) (B1) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (A1) (A2) (B2) (A1) (B2) (B1) (A2) (A1) (B2) (B1) (A2) (A1) (A2) (B2) (B1) (B1) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (A2) (B1) (A1) (A1) (A2) (B2) (B1) (B2) (A2) (B1) (A1) (A1) (B2) (B2) (A1) (B1) (B2) (A2) (A1) (A2) (B1) (B2) (B1) (A1) (B2) (A2) (A2) (B1) (B2) (A1) (A2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (B2) (A2) (A1) (A1) (B1) (A1) (B2) (B2) (A2) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A2) (B2) (B1) (A1) (B1) (B2) (A1) (A1) (A2) (B2) (A1) (B1) (B2) (B1) (A2) (B2) (A1) (A2) (B2) (B1) (A1) (A2) (B2) (B1) (A1) (B2) (A2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A2) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (B1) (A2) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (A2) (B2) (A1) (B1) (A1) (A2) (B1) (A1) (A2) (B2) (A1) (B2) (B1) (A1) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (B2) (A1) (A2) (B1) (B2) (A1) (B2) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (B2) (B2) (A1) (A2) (A1) (B2) (B2) (A1) (A1) (B1) (A1) (B2) (A1) (B2) (B2) (A1) (B1) (A2) (A1) (B2) (B1) (A2) (B1) (A2) (B2) (A1) (B1) (A1) (A2) (B1) (B2) (A1) (B2) (B1) (A1) (B2) (A2) (A1) (B2) (B1) (A1) (B2) (A2) (B1) (A1) (A2) (A2) (B1) (B2) (B2) (A1) (A1) (B1) (A1) (A2) (B2) (B2) (A2) (B2) (B1) (A2) (B1) (A2) (A1) (A1) (B1) (B2) (A1) (B2) (A2) (B1) (A1) (B2) (A2) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (A1) (B1) (B1) (A2) (B2) (A2) (B1) (A2) (A1) (B2) (B1) (A2) (B2) (B1) (A1) (A2) (B2) (A1) (A1) (B1) (A2) (B1) (A1) (B2) (A1) (B2) (A2) (B1) (A1) (B2) (A2) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (B2) (A1) (B2) (B2) (A1) (A2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) The electronic state of the initial guess is 1-A1. 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) = -731.635981153 A.U. after 14 cycles NFock= 14 Conv=0.42D-08 -V/T= 2.0043 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 566 NBasis= 570 NAE= 62 NBE= 62 NFC= 0 NFV= 0 NROrb= 566 NOA= 62 NOB= 62 NVA= 504 NVB= 504 **** Warning!!: The largest alpha MO coefficient is 0.13238523D+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= 32 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 IDoP0=0 IntGTp=1. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 1.04D-12 3.33D-08 XBig12= 4.57D+02 6.85D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 1.04D-12 3.33D-08 XBig12= 2.50D+00 8.73D-01. 3 vectors produced by pass 2 Test12= 1.04D-12 3.33D-08 XBig12= 1.28D-02 5.73D-02. 3 vectors produced by pass 3 Test12= 1.04D-12 3.33D-08 XBig12= 5.19D-05 2.59D-03. 3 vectors produced by pass 4 Test12= 1.04D-12 3.33D-08 XBig12= 2.02D-07 1.29D-04. 3 vectors produced by pass 5 Test12= 1.04D-12 3.33D-08 XBig12= 5.55D-10 7.40D-06. 3 vectors produced by pass 6 Test12= 1.04D-12 3.33D-08 XBig12= 1.38D-12 3.85D-07. InvSVY: IOpt=1 It= 1 EMax= 1.11D-16 Solved reduced A of dimension 21 with 3 vectors. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 C Isotropic = -10.2651 Anisotropy = 155.8385 XX= 93.6273 YX= -0.0000 ZX= 0.0000 XY= -0.0000 YY= -90.1501 ZY= 0.0000 XZ= 0.0000 YZ= -0.0000 ZZ= -34.2724 Eigenvalues: -90.1501 -34.2724 93.6273 2 C Isotropic = 49.2222 Anisotropy = 110.5620 XX= 122.9302 YX= 0.0000 ZX= -0.0000 XY= 0.0000 YY= 66.7816 ZY= 12.7033 XZ= 0.0000 YZ= -10.1501 ZZ= -42.0453 Eigenvalues: -42.0603 66.7966 122.9302 3 C Isotropic = 28.8555 Anisotropy = 143.3208 XX= 124.4027 YX= 0.0000 ZX= 0.0000 XY= -0.0000 YY= 9.4401 ZY= -52.6214 XZ= -0.0000 YZ= -38.3271 ZZ= -47.2762 Eigenvalues: -72.5100 34.6738 124.4027 4 C Isotropic = 41.0318 Anisotropy = 197.3644 XX= 172.6081 YX= 0.0000 ZX= 0.0000 XY= 0.0000 YY= -22.7588 ZY= 28.2864 XZ= -0.0000 YZ= 32.0579 ZZ= -26.7538 Eigenvalues: -54.9945 5.4819 172.6081 5 C Isotropic = 43.4039 Anisotropy = 193.2725 XX= 172.2522 YX= 0.0000 ZX= 0.0000 XY= -0.0000 YY= -52.7077 ZY= -9.9325 XZ= -0.0000 YZ= -11.1767 ZZ= 10.6671 Eigenvalues: -54.4192 12.3786 172.2522 6 C Isotropic = 49.6857 Anisotropy = 184.3977 XX= 172.6175 YX= 0.0000 ZX= -0.0000 XY= -0.0000 YY= 25.1730 ZY= -34.2739 XZ= -0.0000 YZ= -36.6830 ZZ= -48.7333 Eigenvalues: -63.0076 39.4473 172.6175 7 C Isotropic = 46.4365 Anisotropy = 190.9306 XX= 173.7235 YX= 0.0000 ZX= -0.0000 XY= -0.0000 YY= -4.5702 ZY= 46.8664 XZ= 0.0000 YZ= 47.7136 ZZ= -29.8438 Eigenvalues: -66.1563 31.7423 173.7235 8 C Isotropic = 51.2363 Anisotropy = 179.7550 XX= 171.0730 YX= -0.0000 ZX= -0.0000 XY= 0.0000 YY= -57.9839 ZY= -16.2528 XZ= 0.0000 YZ= -14.7961 ZZ= 40.6199 Eigenvalues: -60.3704 43.0063 171.0730 9 C Isotropic = 42.2171 Anisotropy = 164.8791 XX= 152.1365 YX= 0.0000 ZX= 0.0000 XY= 0.0000 YY= 17.5414 ZY= -34.3535 XZ= -0.0000 YZ= -37.4955 ZZ= -43.0266 Eigenvalues: -59.7287 34.2435 152.1365 10 H Isotropic = 24.3149 Anisotropy = 7.2096 XX= 21.0360 YX= 0.0000 ZX= -0.0000 XY= -0.0000 YY= 28.0566 ZY= -1.9346 XZ= 0.0000 YZ= -2.8026 ZZ= 23.8521 Eigenvalues: 21.0360 22.7874 29.1213 11 H Isotropic = 24.3283 Anisotropy = 5.3680 XX= 21.0745 YX= -0.0000 ZX= -0.0000 XY= -0.0000 YY= 24.1421 ZY= -0.7816 XZ= 0.0000 YZ= -0.6628 ZZ= 27.7684 Eigenvalues: 21.0745 24.0035 27.9070 12 H Isotropic = 24.1812 Anisotropy = 5.4079 XX= 21.1997 YX= 0.0000 ZX= 0.0000 XY= -0.0000 YY= 26.2957 ZY= 1.8921 XZ= -0.0000 YZ= 2.1487 ZZ= 25.0481 Eigenvalues: 21.1997 23.5574 27.7865 13 H Isotropic = 24.1011 Anisotropy = 6.2009 XX= 20.5280 YX= 0.0000 ZX= 0.0000 XY= 0.0000 YY= 27.6238 ZY= -1.6691 XZ= -0.0000 YZ= -1.4907 ZZ= 24.1515 Eigenvalues: 20.5280 23.5403 28.2350 14 H Isotropic = 20.9396 Anisotropy = 9.3156 XX= 14.1771 YX= -0.0000 ZX= 0.0000 XY= -0.0000 YY= 23.9999 ZY= -3.9443 XZ= -0.0000 YZ= -1.6774 ZZ= 24.6420 Eigenvalues: 14.1771 21.4918 27.1500 15 H Isotropic = 24.9947 Anisotropy = 9.0952 XX= 20.8237 YX= 0.0000 ZX= -0.0000 XY= -0.0000 YY= 29.2205 ZY= -4.1306 XZ= 0.0000 YZ= -2.5757 ZZ= 24.9399 Eigenvalues: 20.8237 23.1022 31.0582 16 H Isotropic = 25.3147 Anisotropy = 9.2823 XX= 21.5987 YX= -0.0000 ZX= -0.0000 XY= -0.0000 YY= 31.4775 ZY= 0.5602 XZ= 0.0000 YZ= -1.4969 ZZ= 22.8678 Eigenvalues: 21.5987 22.8424 31.5029 17 C Isotropic = 49.2222 Anisotropy = 110.5620 XX= 122.9302 YX= -0.0000 ZX= 0.0000 XY= 0.0000 YY= 66.7816 ZY= -12.7033 XZ= -0.0000 YZ= 10.1501 ZZ= -42.0453 Eigenvalues: -42.0603 66.7966 122.9302 18 C Isotropic = 28.8555 Anisotropy = 143.3208 XX= 124.4027 YX= 0.0000 ZX= -0.0000 XY= -0.0000 YY= 9.4401 ZY= 52.6214 XZ= 0.0000 YZ= 38.3271 ZZ= -47.2762 Eigenvalues: -72.5100 34.6738 124.4027 19 C Isotropic = 41.0318 Anisotropy = 197.3644 XX= 172.6081 YX= 0.0000 ZX= 0.0000 XY= 0.0000 YY= -22.7588 ZY= -28.2864 XZ= 0.0000 YZ= -32.0579 ZZ= -26.7538 Eigenvalues: -54.9945 5.4819 172.6081 20 C Isotropic = 43.4039 Anisotropy = 193.2725 XX= 172.2522 YX= -0.0000 ZX= 0.0000 XY= 0.0000 YY= -52.7077 ZY= 9.9325 XZ= 0.0000 YZ= 11.1767 ZZ= 10.6671 Eigenvalues: -54.4192 12.3786 172.2522 21 C Isotropic = 49.6857 Anisotropy = 184.3977 XX= 172.6175 YX= 0.0000 ZX= -0.0000 XY= -0.0000 YY= 25.1730 ZY= 34.2739 XZ= -0.0000 YZ= 36.6830 ZZ= -48.7333 Eigenvalues: -63.0076 39.4473 172.6175 22 C Isotropic = 46.4365 Anisotropy = 190.9306 XX= 173.7235 YX= 0.0000 ZX= -0.0000 XY= -0.0000 YY= -4.5702 ZY= -46.8664 XZ= 0.0000 YZ= -47.7136 ZZ= -29.8438 Eigenvalues: -66.1563 31.7423 173.7235 23 C Isotropic = 51.2363 Anisotropy = 179.7550 XX= 171.0730 YX= 0.0000 ZX= -0.0000 XY= -0.0000 YY= -57.9839 ZY= 16.2528 XZ= 0.0000 YZ= 14.7961 ZZ= 40.6199 Eigenvalues: -60.3704 43.0063 171.0730 24 C Isotropic = 42.2171 Anisotropy = 164.8791 XX= 152.1365 YX= -0.0000 ZX= 0.0000 XY= 0.0000 YY= 17.5414 ZY= 34.3535 XZ= 0.0000 YZ= 37.4955 ZZ= -43.0266 Eigenvalues: -59.7287 34.2435 152.1365 25 H Isotropic = 24.3149 Anisotropy = 7.2096 XX= 21.0360 YX= -0.0000 ZX= -0.0000 XY= 0.0000 YY= 28.0566 ZY= 1.9346 XZ= 0.0000 YZ= 2.8026 ZZ= 23.8521 Eigenvalues: 21.0360 22.7874 29.1213 26 H Isotropic = 24.3283 Anisotropy = 5.3680 XX= 21.0745 YX= 0.0000 ZX= 0.0000 XY= 0.0000 YY= 24.1421 ZY= 0.7816 XZ= 0.0000 YZ= 0.6628 ZZ= 27.7684 Eigenvalues: 21.0745 24.0035 27.9070 27 H Isotropic = 24.1812 Anisotropy = 5.4079 XX= 21.1997 YX= -0.0000 ZX= 0.0000 XY= 0.0000 YY= 26.2957 ZY= -1.8921 XZ= -0.0000 YZ= -2.1487 ZZ= 25.0481 Eigenvalues: 21.1997 23.5574 27.7865 28 H Isotropic = 24.1011 Anisotropy = 6.2009 XX= 20.5280 YX= 0.0000 ZX= -0.0000 XY= 0.0000 YY= 27.6238 ZY= 1.6691 XZ= -0.0000 YZ= 1.4907 ZZ= 24.1515 Eigenvalues: 20.5280 23.5403 28.2350 29 H Isotropic = 20.9396 Anisotropy = 9.3156 XX= 14.1771 YX= -0.0000 ZX= 0.0000 XY= -0.0000 YY= 23.9999 ZY= 3.9443 XZ= 0.0000 YZ= 1.6774 ZZ= 24.6420 Eigenvalues: 14.1771 21.4918 27.1500 30 H Isotropic = 24.9947 Anisotropy = 9.0952 XX= 20.8237 YX= -0.0000 ZX= 0.0000 XY= -0.0000 YY= 29.2205 ZY= 4.1306 XZ= 0.0000 YZ= 2.5757 ZZ= 24.9399 Eigenvalues: 20.8237 23.1022 31.0582 31 H Isotropic = 25.3147 Anisotropy = 9.2823 XX= 21.5987 YX= 0.0000 ZX= -0.0000 XY= -0.0000 YY= 31.4775 ZY= -0.5602 XZ= 0.0000 YZ= 1.4969 ZZ= 22.8678 Eigenvalues: 21.5987 22.8424 31.5029 32 O Isotropic = -255.0751 Anisotropy = 882.1450 XX= 333.0215 YX= -0.0000 ZX= -0.0000 XY= 0.0000 YY= -318.3916 ZY= 0.0000 XZ= -0.0000 YZ= -0.0000 ZZ= -779.8554 Eigenvalues: -779.8554 -318.3916 333.0215 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 (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B1) (B2) (A1) (A2) (B1) (B2) (A1) (B2) (A1) (A2) (B1) (A2) (B1) (B2) (B1) (A2) Virtual (B1) (A2) (A2) (B1) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (A1) (B1) (B2) (A1) (B2) (A2) (B1) (B2) (A1) (B1) (A1) (A2) (B1) (A1) (A2) (B2) (B2) (B1) (A1) (B1) (A1) (B2) (A2) (B1) (B2) (A1) (A2) (A2) (A1) (B2) (B1) (A1) (A1) (B2) (A1) (B2) (A2) (B2) (A1) (B1) (B2) (A1) (B2) (B1) (B2) (B1) (A1) (A1) (A2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A2) (A1) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (B2) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A2) (A1) (B2) (B1) (A1) (B2) (B1) (B2) (A1) (A2) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B1) (B2) (A1) (A2) (B2) (A2) (B2) (B1) (A1) (B1) (A1) (B2) (A1) (A2) (B2) (A1) (B1) (A2) (B1) (A1) (B1) (A1) (B2) (A2) (B1) (A2) (A1) (B2) (B2) (B1) (A1) (B2) (A1) (A2) (A2) (B2) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A1) (A2) (A2) (B1) (A2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (A2) (B2) (B1) (A1) (A1) (B2) (B2) (A2) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A2) (A1) (B1) (B2) (B1) (A1) (A1) (A2) (B2) (B2) (A1) (B1) (A2) (B1) (B2) (A2) (A1) (B1) (B2) (A1) (A2) (A1) (B1) (B2) (A2) (A1) (B2) (B2) (B1) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (B2) (A1) (A1) (A1) (B2) (B2) (A1) (B2) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (B1) (A2) (B2) (B2) (A1) (B2) (A2) (B1) (A1) (B2) (A2) (B2) (A1) (B1) (A2) (A1) (B1) (A2) (A1) (A1) (B2) (B2) (B1) (A1) (A2) (B2) (A1) (B1) (B2) (A2) (B1) (A1) (A2) (B2) (A1) (B1) (A2) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (A2) (A1) (B2) (A1) (B2) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (B1) (A2) (A1) (B1) (A2) (B1) (B2) (A1) (B1) (A2) (B2) (B1) (A1) (B2) (A1) (A2) (B2) (B1) (A1) (B2) (A2) (B1) (A2) (A1) (B2) (A2) (B1) (B2) (A1) (A1) (B1) (A1) (A2) (B2) (B2) (A2) (B2) (B1) (A2) (B1) (A2) (A1) (A1) (B1) (A1) (B2) (A2) (B1) (B2) (A1) (A2) (B2) (B1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (A1) (B2) (B1) (B2) (A2) (B2) (B1) (A1) (A2) (B2) (B1) (A1) (A2) (B1) (A2) (B1) (A1) (A2) (B2) (A1) (B2) (B1) (A1) (A2) (B1) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (A2) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (B2) (A1) (B2) (B2) (A1) (A2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -19.10388 -10.26015 -10.20246 -10.20246 -10.19281 Alpha occ. eigenvalues -- -10.19281 -10.18389 -10.18389 -10.18312 -10.18312 Alpha occ. eigenvalues -- -10.18225 -10.18223 -10.18000 -10.18000 -10.17685 Alpha occ. eigenvalues -- -10.17685 -10.17172 -10.17172 -1.03614 -0.86998 Alpha occ. eigenvalues -- -0.86987 -0.81307 -0.80332 -0.76270 -0.75511 Alpha occ. eigenvalues -- -0.75436 -0.73946 -0.67974 -0.63652 -0.61520 Alpha occ. eigenvalues -- -0.61337 -0.60671 -0.56378 -0.53883 -0.52763 Alpha occ. eigenvalues -- -0.51004 -0.48741 -0.48681 -0.46495 -0.46016 Alpha occ. eigenvalues -- -0.45404 -0.44682 -0.43351 -0.42792 -0.41577 Alpha occ. eigenvalues -- -0.41208 -0.41035 -0.39142 -0.38623 -0.38568 Alpha occ. eigenvalues -- -0.38055 -0.35992 -0.35780 -0.34555 -0.34429 Alpha occ. eigenvalues -- -0.31436 -0.30886 -0.26280 -0.26260 -0.25226 Alpha occ. eigenvalues -- -0.24943 -0.23633 Alpha virt. eigenvalues -- -0.09989 -0.04893 -0.01838 -0.01831 -0.00545 Alpha virt. eigenvalues -- -0.00458 0.00367 0.00850 0.01764 0.02190 Alpha virt. eigenvalues -- 0.03474 0.03529 0.03829 0.04730 0.04857 Alpha virt. eigenvalues -- 0.05067 0.05322 0.05898 0.06106 0.06379 Alpha virt. eigenvalues -- 0.07660 0.07680 0.08065 0.08156 0.08502 Alpha virt. eigenvalues -- 0.09151 0.09887 0.10109 0.10435 0.11096 Alpha virt. eigenvalues -- 0.11482 0.12122 0.12490 0.12744 0.12956 Alpha virt. eigenvalues -- 0.13150 0.13919 0.14144 0.14176 0.15013 Alpha virt. eigenvalues -- 0.15412 0.15560 0.15680 0.16051 0.16256 Alpha virt. eigenvalues -- 0.16544 0.17189 0.17253 0.17696 0.18013 Alpha virt. eigenvalues -- 0.18296 0.18743 0.18977 0.19810 0.20041 Alpha virt. eigenvalues -- 0.20175 0.20243 0.20528 0.20595 0.20653 Alpha virt. eigenvalues -- 0.20843 0.22008 0.22022 0.22479 0.22720 Alpha virt. eigenvalues -- 0.22807 0.23211 0.23652 0.24184 0.24348 Alpha virt. eigenvalues -- 0.24818 0.24938 0.24971 0.25348 0.26431 Alpha virt. eigenvalues -- 0.26957 0.27215 0.27359 0.27800 0.27878 Alpha virt. eigenvalues -- 0.28125 0.29953 0.30313 0.30314 0.30846 Alpha virt. eigenvalues -- 0.31455 0.31947 0.32185 0.32573 0.33050 Alpha virt. eigenvalues -- 0.33679 0.34041 0.34944 0.35031 0.35566 Alpha virt. eigenvalues -- 0.36283 0.37404 0.37653 0.38630 0.41213 Alpha virt. eigenvalues -- 0.41216 0.42350 0.43421 0.45113 0.46513 Alpha virt. eigenvalues -- 0.46751 0.47032 0.47135 0.47404 0.48854 Alpha virt. eigenvalues -- 0.49662 0.49698 0.50541 0.51138 0.51428 Alpha virt. eigenvalues -- 0.51668 0.51996 0.52320 0.52947 0.53174 Alpha virt. eigenvalues -- 0.53381 0.53523 0.53586 0.53961 0.54674 Alpha virt. eigenvalues -- 0.55222 0.55456 0.55962 0.56644 0.56724 Alpha virt. eigenvalues -- 0.57222 0.57735 0.58999 0.59291 0.59448 Alpha virt. eigenvalues -- 0.59957 0.60431 0.60562 0.62032 0.62456 Alpha virt. eigenvalues -- 0.63110 0.63426 0.63927 0.64123 0.64139 Alpha virt. eigenvalues -- 0.64161 0.64416 0.64889 0.65564 0.68537 Alpha virt. eigenvalues -- 0.68802 0.68974 0.69079 0.69299 0.69732 Alpha virt. eigenvalues -- 0.70259 0.70524 0.71507 0.72383 0.72441 Alpha virt. eigenvalues -- 0.73407 0.73578 0.75241 0.76071 0.76180 Alpha virt. eigenvalues -- 0.76477 0.76824 0.77361 0.77573 0.78236 Alpha virt. eigenvalues -- 0.78463 0.79218 0.79405 0.79830 0.80838 Alpha virt. eigenvalues -- 0.81085 0.81564 0.82598 0.82975 0.83241 Alpha virt. eigenvalues -- 0.83666 0.83846 0.84135 0.84783 0.85049 Alpha virt. eigenvalues -- 0.85239 0.86632 0.86925 0.87342 0.88222 Alpha virt. eigenvalues -- 0.89437 0.89844 0.89937 0.91313 0.92116 Alpha virt. eigenvalues -- 0.94241 0.94987 0.96411 0.96922 1.00479 Alpha virt. eigenvalues -- 1.00482 1.02611 1.02697 1.04705 1.06392 Alpha virt. eigenvalues -- 1.06856 1.06892 1.08038 1.08827 1.08923 Alpha virt. eigenvalues -- 1.11233 1.11993 1.12659 1.14829 1.14928 Alpha virt. eigenvalues -- 1.15349 1.15742 1.16002 1.16264 1.18889 Alpha virt. eigenvalues -- 1.19034 1.19959 1.21012 1.21185 1.23491 Alpha virt. eigenvalues -- 1.23637 1.23928 1.24165 1.25021 1.25087 Alpha virt. eigenvalues -- 1.25454 1.26759 1.27345 1.28657 1.29597 Alpha virt. eigenvalues -- 1.32539 1.32789 1.32803 1.33578 1.33663 Alpha virt. eigenvalues -- 1.34977 1.35199 1.35933 1.36707 1.37001 Alpha virt. eigenvalues -- 1.39816 1.41314 1.45065 1.45287 1.46042 Alpha virt. eigenvalues -- 1.46781 1.47851 1.48042 1.50760 1.51728 Alpha virt. eigenvalues -- 1.53007 1.54631 1.54994 1.55904 1.58034 Alpha virt. eigenvalues -- 1.59033 1.59840 1.59915 1.60027 1.61521 Alpha virt. eigenvalues -- 1.62931 1.63324 1.66692 1.67453 1.67486 Alpha virt. eigenvalues -- 1.68785 1.69968 1.70140 1.70881 1.72117 Alpha virt. eigenvalues -- 1.73562 1.76319 1.78027 1.78717 1.80378 Alpha virt. eigenvalues -- 1.80883 1.82036 1.82065 1.86864 1.88193 Alpha virt. eigenvalues -- 1.88842 1.90672 1.95076 1.95495 1.95583 Alpha virt. eigenvalues -- 1.99016 1.99916 2.00746 2.02538 2.08743 Alpha virt. eigenvalues -- 2.09982 2.10276 2.16932 2.19447 2.19752 Alpha virt. eigenvalues -- 2.22049 2.22667 2.23545 2.26610 2.26899 Alpha virt. eigenvalues -- 2.33590 2.34052 2.35762 2.36629 2.38890 Alpha virt. eigenvalues -- 2.39570 2.47963 2.58383 2.59374 2.59495 Alpha virt. eigenvalues -- 2.62778 2.63563 2.63664 2.63884 2.66034 Alpha virt. eigenvalues -- 2.66901 2.67701 2.68297 2.68940 2.71039 Alpha virt. eigenvalues -- 2.71120 2.71275 2.73366 2.73643 2.73928 Alpha virt. eigenvalues -- 2.75379 2.75434 2.76479 2.76931 2.79658 Alpha virt. eigenvalues -- 2.81431 2.81692 2.83030 2.83711 2.83769 Alpha virt. eigenvalues -- 2.83976 2.84037 2.84851 2.85222 2.87761 Alpha virt. eigenvalues -- 2.91831 2.91977 2.92304 2.92862 2.95758 Alpha virt. eigenvalues -- 2.95970 2.98039 2.98082 2.98526 2.99221 Alpha virt. eigenvalues -- 3.05469 3.05884 3.08186 3.08598 3.10140 Alpha virt. eigenvalues -- 3.11206 3.11542 3.12390 3.12913 3.13189 Alpha virt. eigenvalues -- 3.14282 3.15951 3.17570 3.19384 3.20946 Alpha virt. eigenvalues -- 3.21165 3.22867 3.24256 3.25665 3.27655 Alpha virt. eigenvalues -- 3.28178 3.29117 3.29458 3.29701 3.30067 Alpha virt. eigenvalues -- 3.30876 3.31607 3.32303 3.32768 3.33372 Alpha virt. eigenvalues -- 3.34290 3.34518 3.36704 3.36712 3.38134 Alpha virt. eigenvalues -- 3.39322 3.42155 3.42678 3.43464 3.45904 Alpha virt. eigenvalues -- 3.46903 3.47642 3.48960 3.49411 3.50329 Alpha virt. eigenvalues -- 3.51959 3.52205 3.54080 3.54660 3.55800 Alpha virt. eigenvalues -- 3.56146 3.56888 3.56939 3.57419 3.59000 Alpha virt. eigenvalues -- 3.59390 3.59393 3.59633 3.59928 3.61024 Alpha virt. eigenvalues -- 3.62943 3.63171 3.63940 3.64461 3.65855 Alpha virt. eigenvalues -- 3.66513 3.68057 3.69734 3.70079 3.71229 Alpha virt. eigenvalues -- 3.72118 3.73465 3.74708 3.75458 3.75658 Alpha virt. eigenvalues -- 3.76315 3.76467 3.77598 3.77855 3.78260 Alpha virt. eigenvalues -- 3.79664 3.80911 3.83119 3.85543 3.86504 Alpha virt. eigenvalues -- 3.87522 3.87561 3.89544 3.90989 3.93678 Alpha virt. eigenvalues -- 3.93761 3.94890 3.95126 3.97065 3.97249 Alpha virt. eigenvalues -- 3.98356 3.98447 4.00807 4.04045 4.10163 Alpha virt. eigenvalues -- 4.10887 4.13541 4.15051 4.15208 4.17568 Alpha virt. eigenvalues -- 4.25318 4.26081 4.29843 4.53903 4.54204 Alpha virt. eigenvalues -- 4.57895 4.58101 4.59457 4.65716 4.67018 Alpha virt. eigenvalues -- 4.74522 4.81859 4.82082 4.83960 5.02466 Alpha virt. eigenvalues -- 5.07885 5.15425 5.29457 5.29514 5.47181 Alpha virt. eigenvalues -- 6.10876 6.82003 6.97183 7.06418 7.29610 Alpha virt. eigenvalues -- 7.32950 23.68339 23.69512 23.83249 23.92262 Alpha virt. eigenvalues -- 23.99727 24.00661 24.04034 24.05636 24.06180 Alpha virt. eigenvalues -- 24.09110 24.09695 24.13998 24.14011 24.16528 Alpha virt. eigenvalues -- 24.18356 24.24534 24.26913 50.06200 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.307573 -0.100036 -0.316011 -0.297034 0.261602 -0.179390 2 C -0.100036 6.974822 1.233280 -0.212360 -0.058532 0.211483 3 C -0.316011 1.233280 6.139383 -0.445394 -0.144025 0.380061 4 C -0.297034 -0.212360 -0.445394 7.038656 -0.171689 0.374654 5 C 0.261602 -0.058532 -0.144025 -0.171689 7.194123 -1.474606 6 C -0.179390 0.211483 0.380061 0.374654 -1.474606 7.325767 7 C 0.032430 -0.031964 -0.064759 -0.621597 0.563376 -0.185242 8 C -0.009227 0.004102 -0.219590 0.291542 -0.316934 0.268788 9 C 0.083599 -0.204349 -0.155090 -0.471453 0.402283 -0.912768 10 H -0.001715 0.002697 0.020938 -0.092140 -0.009692 0.003358 11 H -0.000088 -0.000337 0.000667 0.019247 -0.005556 0.017177 12 H 0.000076 0.000284 0.000790 0.004273 0.006811 -0.047370 13 H 0.001118 0.000354 0.000843 0.035757 -0.096768 0.464977 14 H -0.001481 -0.000186 -0.017911 -0.022974 0.448971 -0.089626 15 H 0.003942 -0.019376 0.411760 -0.102191 -0.015432 -0.004426 16 H -0.049371 0.283418 -0.080960 0.002562 -0.012673 -0.001056 17 C -0.100036 -1.255355 -0.247009 -0.315731 -0.048685 0.037083 18 C -0.316011 -0.247009 -0.009549 -0.040413 -0.006069 -0.001841 19 C -0.297034 -0.315731 -0.040413 -0.158333 0.046815 0.032234 20 C 0.261602 -0.048685 -0.006069 0.046815 -0.022462 -0.007852 21 C -0.179390 0.037083 -0.001841 0.032234 -0.007852 -0.013738 22 C 0.032430 -0.005325 0.000099 0.000471 -0.000590 -0.000800 23 C -0.009227 0.009716 -0.000400 -0.000831 0.001061 0.000726 24 C 0.083599 -0.041716 -0.005730 -0.009665 0.002822 -0.001808 25 H -0.001715 0.000004 0.000006 0.000009 -0.000009 -0.000001 26 H -0.000088 -0.000003 0.000001 -0.000000 0.000000 0.000000 27 H 0.000076 0.000036 0.000000 0.000001 -0.000000 -0.000000 28 H 0.001118 0.000477 0.000005 -0.000016 0.000003 0.000031 29 H -0.001481 -0.006271 0.001709 -0.000332 -0.003406 0.001657 30 H 0.003942 -0.012192 -0.000549 -0.000096 -0.000090 -0.000006 31 H -0.049371 0.135549 0.008155 0.003027 0.001665 0.000036 32 O 0.234488 0.067733 -0.043489 -0.070098 -0.085064 0.057012 7 8 9 10 11 12 1 C 0.032430 -0.009227 0.083599 -0.001715 -0.000088 0.000076 2 C -0.031964 0.004102 -0.204349 0.002697 -0.000337 0.000284 3 C -0.064759 -0.219590 -0.155090 0.020938 0.000667 0.000790 4 C -0.621597 0.291542 -0.471453 -0.092140 0.019247 0.004273 5 C 0.563376 -0.316934 0.402283 -0.009692 -0.005556 0.006811 6 C -0.185242 0.268788 -0.912768 0.003358 0.017177 -0.047370 7 C 5.330517 0.322104 0.419146 0.016273 -0.064035 0.422976 8 C 0.322104 5.411479 0.039872 -0.040320 0.394395 -0.067262 9 C 0.419146 0.039872 6.643238 0.425648 -0.023649 0.014928 10 H 0.016273 -0.040320 0.425648 0.588576 -0.006555 -0.000411 11 H -0.064035 0.394395 -0.023649 -0.006555 0.589858 -0.005573 12 H 0.422976 -0.067262 0.014928 -0.000411 -0.005573 0.588868 13 H -0.086385 0.027825 -0.010344 0.000099 -0.000431 -0.005640 14 H 0.020024 -0.006316 0.000580 -0.000438 0.000107 -0.000350 15 H 0.000399 0.023157 0.026891 0.008470 -0.000093 -0.000005 16 H -0.000067 0.001945 0.012616 -0.000112 -0.000001 0.000000 17 C -0.005325 0.009716 -0.041716 0.000004 -0.000003 0.000036 18 C 0.000099 -0.000400 -0.005730 0.000006 0.000001 0.000000 19 C 0.000471 -0.000831 -0.009665 0.000009 -0.000000 0.000001 20 C -0.000590 0.001061 0.002822 -0.000009 0.000000 -0.000000 21 C -0.000800 0.000726 -0.001808 -0.000001 0.000000 -0.000000 22 C 0.000035 -0.000042 0.000363 0.000000 -0.000000 0.000000 23 C -0.000042 0.000035 -0.000375 -0.000000 -0.000000 -0.000000 24 C 0.000363 -0.000375 0.001837 -0.000000 0.000000 0.000000 25 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 26 H -0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 27 H 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 28 H 0.000002 0.000001 -0.000005 0.000000 -0.000000 0.000000 29 H -0.000452 0.000112 -0.000205 0.000000 0.000000 0.000000 30 H 0.000000 0.000000 0.000004 0.000000 0.000000 0.000000 31 H -0.000010 -0.000105 -0.001463 -0.000000 0.000000 -0.000000 32 O -0.008303 0.008464 -0.020575 0.000085 -0.000003 0.000018 13 14 15 16 17 18 1 C 0.001118 -0.001481 0.003942 -0.049371 -0.100036 -0.316011 2 C 0.000354 -0.000186 -0.019376 0.283418 -1.255355 -0.247009 3 C 0.000843 -0.017911 0.411760 -0.080960 -0.247009 -0.009549 4 C 0.035757 -0.022974 -0.102191 0.002562 -0.315731 -0.040413 5 C -0.096768 0.448971 -0.015432 -0.012673 -0.048685 -0.006069 6 C 0.464977 -0.089626 -0.004426 -0.001056 0.037083 -0.001841 7 C -0.086385 0.020024 0.000399 -0.000067 -0.005325 0.000099 8 C 0.027825 -0.006316 0.023157 0.001945 0.009716 -0.000400 9 C -0.010344 0.000580 0.026891 0.012616 -0.041716 -0.005730 10 H 0.000099 -0.000438 0.008470 -0.000112 0.000004 0.000006 11 H -0.000431 0.000107 -0.000093 -0.000001 -0.000003 0.000001 12 H -0.005640 -0.000350 -0.000005 0.000000 0.000036 0.000000 13 H 0.585490 -0.004256 0.000032 -0.000001 0.000477 0.000005 14 H -0.004256 0.517272 -0.000056 -0.000338 -0.006271 0.001709 15 H 0.000032 -0.000056 0.614888 -0.019284 -0.012192 -0.000549 16 H -0.000001 -0.000338 -0.019284 0.627525 0.135549 0.008155 17 C 0.000477 -0.006271 -0.012192 0.135549 6.974822 1.233280 18 C 0.000005 0.001709 -0.000549 0.008155 1.233280 6.139383 19 C -0.000016 -0.000332 -0.000096 0.003027 -0.212360 -0.445394 20 C 0.000003 -0.003406 -0.000090 0.001665 -0.058532 -0.144025 21 C 0.000031 0.001657 -0.000006 0.000036 0.211483 0.380061 22 C 0.000002 -0.000452 0.000000 -0.000010 -0.031964 -0.064759 23 C 0.000001 0.000112 0.000000 -0.000105 0.004102 -0.219590 24 C -0.000005 -0.000205 0.000004 -0.001463 -0.204349 -0.155090 25 H 0.000000 0.000000 0.000000 -0.000000 0.002697 0.020938 26 H -0.000000 0.000000 0.000000 0.000000 -0.000337 0.000667 27 H 0.000000 0.000000 0.000000 -0.000000 0.000284 0.000790 28 H -0.000000 -0.000006 -0.000000 -0.000000 0.000354 0.000843 29 H -0.000006 0.000443 -0.000000 0.000063 -0.000186 -0.017911 30 H -0.000000 -0.000000 -0.000002 -0.000026 -0.019376 0.411760 31 H -0.000000 0.000063 -0.000026 -0.002177 0.283418 -0.080960 32 O -0.000155 -0.004523 -0.001570 0.009049 0.067733 -0.043489 19 20 21 22 23 24 1 C -0.297034 0.261602 -0.179390 0.032430 -0.009227 0.083599 2 C -0.315731 -0.048685 0.037083 -0.005325 0.009716 -0.041716 3 C -0.040413 -0.006069 -0.001841 0.000099 -0.000400 -0.005730 4 C -0.158333 0.046815 0.032234 0.000471 -0.000831 -0.009665 5 C 0.046815 -0.022462 -0.007852 -0.000590 0.001061 0.002822 6 C 0.032234 -0.007852 -0.013738 -0.000800 0.000726 -0.001808 7 C 0.000471 -0.000590 -0.000800 0.000035 -0.000042 0.000363 8 C -0.000831 0.001061 0.000726 -0.000042 0.000035 -0.000375 9 C -0.009665 0.002822 -0.001808 0.000363 -0.000375 0.001837 10 H 0.000009 -0.000009 -0.000001 0.000000 -0.000000 -0.000000 11 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 12 H 0.000001 -0.000000 -0.000000 0.000000 -0.000000 0.000000 13 H -0.000016 0.000003 0.000031 0.000002 0.000001 -0.000005 14 H -0.000332 -0.003406 0.001657 -0.000452 0.000112 -0.000205 15 H -0.000096 -0.000090 -0.000006 0.000000 0.000000 0.000004 16 H 0.003027 0.001665 0.000036 -0.000010 -0.000105 -0.001463 17 C -0.212360 -0.058532 0.211483 -0.031964 0.004102 -0.204349 18 C -0.445394 -0.144025 0.380061 -0.064759 -0.219590 -0.155090 19 C 7.038656 -0.171689 0.374654 -0.621597 0.291542 -0.471453 20 C -0.171689 7.194123 -1.474606 0.563376 -0.316934 0.402283 21 C 0.374654 -1.474606 7.325767 -0.185242 0.268788 -0.912768 22 C -0.621597 0.563376 -0.185242 5.330517 0.322104 0.419146 23 C 0.291542 -0.316934 0.268788 0.322104 5.411479 0.039872 24 C -0.471453 0.402283 -0.912768 0.419146 0.039872 6.643238 25 H -0.092140 -0.009692 0.003358 0.016273 -0.040320 0.425648 26 H 0.019247 -0.005556 0.017177 -0.064035 0.394395 -0.023649 27 H 0.004273 0.006811 -0.047370 0.422976 -0.067262 0.014928 28 H 0.035757 -0.096768 0.464977 -0.086385 0.027825 -0.010344 29 H -0.022974 0.448971 -0.089626 0.020024 -0.006316 0.000580 30 H -0.102191 -0.015432 -0.004426 0.000399 0.023157 0.026891 31 H 0.002562 -0.012673 -0.001056 -0.000067 0.001945 0.012616 32 O -0.070098 -0.085064 0.057012 -0.008303 0.008464 -0.020575 25 26 27 28 29 30 1 C -0.001715 -0.000088 0.000076 0.001118 -0.001481 0.003942 2 C 0.000004 -0.000003 0.000036 0.000477 -0.006271 -0.012192 3 C 0.000006 0.000001 0.000000 0.000005 0.001709 -0.000549 4 C 0.000009 -0.000000 0.000001 -0.000016 -0.000332 -0.000096 5 C -0.000009 0.000000 -0.000000 0.000003 -0.003406 -0.000090 6 C -0.000001 0.000000 -0.000000 0.000031 0.001657 -0.000006 7 C 0.000000 -0.000000 0.000000 0.000002 -0.000452 0.000000 8 C -0.000000 -0.000000 -0.000000 0.000001 0.000112 0.000000 9 C -0.000000 0.000000 0.000000 -0.000005 -0.000205 0.000004 10 H -0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 11 H 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 12 H -0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 13 H 0.000000 -0.000000 0.000000 -0.000000 -0.000006 -0.000000 14 H 0.000000 0.000000 0.000000 -0.000006 0.000443 -0.000000 15 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000002 16 H -0.000000 0.000000 -0.000000 -0.000000 0.000063 -0.000026 17 C 0.002697 -0.000337 0.000284 0.000354 -0.000186 -0.019376 18 C 0.020938 0.000667 0.000790 0.000843 -0.017911 0.411760 19 C -0.092140 0.019247 0.004273 0.035757 -0.022974 -0.102191 20 C -0.009692 -0.005556 0.006811 -0.096768 0.448971 -0.015432 21 C 0.003358 0.017177 -0.047370 0.464977 -0.089626 -0.004426 22 C 0.016273 -0.064035 0.422976 -0.086385 0.020024 0.000399 23 C -0.040320 0.394395 -0.067262 0.027825 -0.006316 0.023157 24 C 0.425648 -0.023649 0.014928 -0.010344 0.000580 0.026891 25 H 0.588576 -0.006555 -0.000411 0.000099 -0.000438 0.008470 26 H -0.006555 0.589858 -0.005573 -0.000431 0.000107 -0.000093 27 H -0.000411 -0.005573 0.588868 -0.005640 -0.000350 -0.000005 28 H 0.000099 -0.000431 -0.005640 0.585490 -0.004256 0.000032 29 H -0.000438 0.000107 -0.000350 -0.004256 0.517272 -0.000056 30 H 0.008470 -0.000093 -0.000005 0.000032 -0.000056 0.614888 31 H -0.000112 -0.000001 0.000000 -0.000001 -0.000338 -0.019284 32 O 0.000085 -0.000003 0.000018 -0.000155 -0.004523 -0.001570 31 32 1 C -0.049371 0.234488 2 C 0.135549 0.067733 3 C 0.008155 -0.043489 4 C 0.003027 -0.070098 5 C 0.001665 -0.085064 6 C 0.000036 0.057012 7 C -0.000010 -0.008303 8 C -0.000105 0.008464 9 C -0.001463 -0.020575 10 H -0.000000 0.000085 11 H 0.000000 -0.000003 12 H -0.000000 0.000018 13 H -0.000000 -0.000155 14 H 0.000063 -0.004523 15 H -0.000026 -0.001570 16 H -0.002177 0.009049 17 C 0.283418 0.067733 18 C -0.080960 -0.043489 19 C 0.002562 -0.070098 20 C -0.012673 -0.085064 21 C -0.001056 0.057012 22 C -0.000067 -0.008303 23 C 0.001945 0.008464 24 C 0.012616 -0.020575 25 H -0.000112 0.000085 26 H -0.000001 -0.000003 27 H 0.000000 0.000018 28 H -0.000001 -0.000155 29 H -0.000338 -0.004523 30 H -0.019284 -0.001570 31 H 0.627525 0.009049 32 O 0.009049 8.433831 Mulliken charges: 1 1 C 0.601109 2 C -0.401613 3 C -0.398905 4 C 1.183097 5 C -0.449398 6 C -0.254514 7 C -0.058644 8 C -0.143922 9 C -0.214632 10 H 0.085232 11 H 0.084875 12 H 0.087550 13 H 0.086993 14 H 0.168187 15 H 0.085849 16 H 0.082033 17 C -0.401613 18 C -0.398905 19 C 1.183097 20 C -0.449398 21 C -0.254514 22 C -0.058644 23 C -0.143922 24 C -0.214632 25 H 0.085232 26 H 0.084875 27 H 0.087550 28 H 0.086993 29 H 0.168187 30 H 0.085849 31 H 0.082033 32 O -0.485484 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.601109 2 C -0.319580 3 C -0.313056 4 C 1.183097 5 C -0.281211 6 C -0.167521 7 C 0.028906 8 C -0.059047 9 C -0.129400 17 C -0.319580 18 C -0.313056 19 C 1.183097 20 C -0.281211 21 C -0.167521 22 C 0.028906 23 C -0.059047 24 C -0.129400 32 O -0.485484 Electronic spatial extent (au): = 7260.3342 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.1527 Tot= 1.1527 Quadrupole moment (field-independent basis, Debye-Ang): XX= -114.0235 YY= -83.5288 ZZ= -91.4045 XY= 0.0000 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -17.7045 YY= 12.7901 ZZ= 4.9144 XY= 0.0000 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= -0.0000 ZZZ= 3.9029 XYY= -0.0000 XXY= -0.0000 XXZ= -0.4338 XZZ= -0.0000 YZZ= -0.0000 YYZ= 6.4816 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -135.6600 YYYY= -7737.6305 ZZZZ= -1287.1640 XXXY= -0.0000 XXXZ= -0.0000 YYYX= -0.0000 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -1656.4745 XXZZ= -287.0428 YYZZ= -1505.0410 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -0.0000 N-N= 1.093635629879D+03 E-N=-3.887790009217D+03 KE= 7.285234778863D+02 Symmetry A1 KE= 4.016635357120D+02 Symmetry A2 KE= 8.566783114132D+00 Symmetry B1 KE= 1.225123034828D+01 Symmetry B2 KE= 3.060419287118D+02 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-6\SP\RB3LYP\6-311+G(2d,p)\C17H14O1\BESSELMAN\25-Dec -2021\0\\#N B3LYP/6-311+G(2d,p) NMR Geom=Connectivity\\C17H14O UW-Boot camp cis,cis-dibenzylacetone\\0,1\C\C,1,1.479740215\C,2,1.355185548,1, 132.6656639\C,3,1.460736268,2,136.8142939,1,0.,0\C,4,1.406037429,3,126 .207276,2,0.,0\C,5,1.388158815,4,120.3949431,3,180.,0\C,6,1.391938409, 5,120.8690921,4,0.,0\C,7,1.391919498,6,119.5869754,5,0.,0\C,8,1.385638 077,7,119.7592061,6,0.,0\H,9,1.084478728,8,119.3954765,7,180.,0\H,8,1. 083451227,7,120.29566,6,180.,0\H,7,1.083724693,6,120.2502221,5,180.,0\ H,6,1.083725343,5,119.2851286,4,180.,0\H,5,1.078656547,4,118.8802381,9 ,180.,0\H,3,1.088086129,2,112.3481196,1,180.,0\H,2,1.084412868,1,113.4 63867,3,180.,0\C,1,1.479740215,2,112.9859165,3,180.,0\C,17,1.355185548 ,1,132.6656639,2,180.,0\C,18,1.460736268,17,136.8142939,1,0.,0\C,19,1. 406037429,18,126.207276,17,0.,0\C,20,1.388158815,19,120.3949431,18,180 .,0\C,21,1.391938409,20,120.8690921,19,0.,0\C,22,1.391919498,21,119.58 69754,20,0.,0\C,19,1.4091424,20,117.8432806,21,0.,0\H,24,1.084478728,1 9,119.0580208,20,180.,0\H,23,1.083451227,24,119.945134,19,180.,0\H,22, 1.083724693,23,120.1628025,24,180.,0\H,21,1.083725343,22,119.8457793,2 3,180.,0\H,20,1.078656547,19,118.8802381,24,180.,0\H,18,1.088086129,17 ,112.3481196,1,180.,0\H,17,1.084412868,1,113.463867,2,0.,0\O,1,1.22982 8,2,123.5070417,3,0.,0\\Version=ES64L-G16RevC.01\State=1-A1\HF=-731.63 59812\RMSD=4.197e-09\Dipole=-0.3781482,0.,0.2503577\Quadrupole=5.43817 39,-13.1628978,7.7247239,0.,2.6952289,0.\PG=C02V [C2(C1O1),SGV(C16H14) ]\\@ The archive entry for this job was punched. HEAVEN'S NET CASTS WIDE. THOUGH ITS MESHES ARE COARSE, NOTHING SLIPS THROUGH. -- LAO-TSU Job cpu time: 0 days 1 hours 14 minutes 20.3 seconds. Elapsed time: 0 days 0 hours 6 minutes 33.3 seconds. File lengths (MBytes): RWF= 191 Int= 0 D2E= 0 Chk= 26 Scr= 1 Normal termination of Gaussian 16 at Sat Dec 25 17:27:49 2021.