Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/672896/Gau-8219.inp" -scrdir="/scratch/webmo-13362/672896/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 8220. 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; ------------------------------------------------ C11H14O2 C11H12O2 UW Bootcamp hydrocinnamic acid ------------------------------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 O 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 H 6 B6 5 A5 4 D4 0 H 6 B7 5 A6 4 D5 0 H 6 B8 5 A7 4 D6 0 H 5 B9 6 A8 7 D7 0 H 5 B10 6 A9 7 D8 0 O 3 B11 2 A10 1 D9 0 H 2 B12 1 A11 3 D10 0 H 2 B13 1 A12 3 D11 0 C 1 B14 2 A13 3 D12 0 C 15 B15 1 A14 2 D13 0 C 16 B16 15 A15 1 D14 0 C 17 B17 16 A16 15 D15 0 C 18 B18 17 A17 16 D16 0 C 15 B19 16 A18 17 D17 0 H 20 B20 15 A19 16 D18 0 H 19 B21 20 A20 15 D19 0 H 18 B22 17 A21 16 D20 0 H 17 B23 18 A22 19 D21 0 H 16 B24 17 A23 18 D22 0 H 1 B25 2 A24 3 D23 0 H 1 B26 2 A25 3 D24 0 Variables: B1 1.52428 B2 1.51351 B3 1.34914 B4 1.44847 B5 1.51288 B6 1.09233 B7 1.09148 B8 1.09148 B9 1.0913 B10 1.0913 B11 1.20617 B12 1.09415 B13 1.09415 B14 1.5168 B15 1.40008 B16 1.38779 B17 1.39309 B18 1.38795 B19 1.39491 B20 1.08275 B21 1.08389 B22 1.08344 B23 1.08385 B24 1.08527 B25 1.09377 B26 1.09377 A1 112.69185 A2 110.73294 A3 116.23668 A4 107.68418 A5 109.63064 A6 111.07148 A7 111.07148 A8 112.08588 A9 112.08588 A10 125.74998 A11 111.64708 A12 111.64708 A13 115.99574 A14 118.45851 A15 121.31708 A16 120.13524 A17 119.26787 A18 117.89133 A19 120.3539 A20 119.5384 A21 120.35049 A22 120.09521 A23 119.5042 A24 108.76099 A25 108.76099 D1 180. D2 180. D3 180. D4 180. D5 -60.38634 D6 60.38634 D7 60.66546 D8 -60.66546 D9 0. D10 120.93199 D11 -120.93199 D12 180. D13 180. D14 180. D15 0. D16 0. D17 0. D18 180. D19 180. D20 180. D21 180. D22 180. D23 56.89785 D24 -56.89785 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 1.524283 3 6 0 1.396355 0.000000 2.108158 4 8 0 1.350237 0.000000 3.456514 5 6 0 2.626829 0.000000 4.140890 6 6 0 2.350831 0.000000 5.628386 7 1 0 3.295456 0.000000 6.176892 8 1 0 1.784399 0.885455 5.922407 9 1 0 1.784399 -0.885455 5.922407 10 1 0 3.188776 -0.881555 3.827830 11 1 0 3.188776 0.881555 3.827830 12 8 0 2.424147 0.000000 1.476889 13 1 0 -0.522752 0.872349 1.927904 14 1 0 -0.522752 -0.872349 1.927904 15 6 0 -1.363336 0.000000 -0.664818 16 6 0 -1.423498 0.000000 -2.063610 17 6 0 -2.638997 0.000000 -2.733337 18 6 0 -3.832980 0.000000 -2.015624 19 6 0 -3.790774 0.000000 -0.628313 20 6 0 -2.567031 0.000000 0.040090 21 1 0 -2.567027 0.000000 1.122842 22 1 0 -4.711783 0.000000 -0.056852 23 1 0 -4.783867 0.000000 -2.534906 24 1 0 -2.656310 0.000000 -3.817054 25 1 0 -0.499559 0.000000 -2.632943 26 1 0 0.565606 -0.867567 -0.351779 27 1 0 0.565606 0.867567 -0.351779 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524283 0.000000 3 C 2.528663 1.513511 0.000000 4 O 3.710880 2.357256 1.349145 0.000000 5 C 4.903795 3.707676 2.376146 1.448467 0.000000 6 C 6.099601 4.729701 3.647332 2.391280 1.512884 7 H 7.001002 5.701474 4.490121 3.344299 2.142981 8 H 6.248441 4.828209 3.934858 2.655778 2.160444 9 H 6.248441 4.828209 3.934858 2.655778 2.160444 10 H 5.059418 4.031347 2.635751 2.072496 1.091298 11 H 5.059418 4.031347 2.635751 2.072496 1.091298 12 O 2.838607 2.424611 1.206175 2.252154 2.671700 13 H 2.179696 1.094153 2.115763 2.570161 3.946918 14 H 2.179696 1.094153 2.115763 2.570161 3.946918 15 C 1.516795 2.578924 3.912197 4.934456 6.246299 16 C 2.506957 3.859964 5.035396 6.177813 7.409519 17 C 3.799400 5.009155 6.302709 7.363983 8.659326 18 C 4.330644 5.217535 6.659693 7.537243 8.923665 19 C 3.842492 4.359316 5.864688 6.566262 7.995681 20 C 2.567344 2.965211 4.470496 5.197782 6.617609 21 H 2.801857 2.598227 4.084023 4.559713 6.007059 22 H 4.712126 4.969999 6.480479 7.006556 8.454364 23 H 5.413975 6.273946 7.730018 8.574633 9.974200 24 H 4.650364 5.965389 7.178595 8.304047 9.551985 25 H 2.679916 4.187134 5.106126 6.364215 7.460504 26 H 1.093769 2.142940 2.737536 3.983894 5.018505 27 H 1.093769 2.142940 2.737536 3.983894 5.018505 6 7 8 9 10 6 C 0.000000 7 H 1.092325 0.000000 8 H 1.091478 1.769770 0.000000 9 H 1.091478 1.769770 1.770910 0.000000 10 H 2.172854 2.511298 3.079261 2.521813 0.000000 11 H 2.172854 2.511298 2.521813 3.079261 1.763110 12 O 4.152144 4.780085 4.577765 4.577765 2.624637 13 H 4.765715 5.778720 4.612936 4.936484 4.523421 14 H 4.765715 5.778720 4.936484 4.612936 4.169561 15 C 7.307493 8.277279 7.354169 7.354169 6.456218 16 C 8.568101 9.496020 8.651653 8.651653 7.533875 17 C 9.737392 10.705603 9.760757 9.760757 8.819807 18 C 9.832111 10.859646 9.764800 9.764800 9.177589 19 C 8.767302 9.824737 8.647457 8.647457 8.327572 20 C 7.444086 8.486996 7.370253 7.370253 6.946469 21 H 6.669727 7.740293 6.538713 6.538713 6.420543 22 H 9.066557 10.147682 8.873328 8.873328 8.847978 23 H 10.841736 11.881535 10.744872 10.744872 10.238387 24 H 10.690547 11.631959 10.740625 10.740625 9.663664 25 H 8.739238 9.592463 8.899130 8.899130 7.491498 26 H 6.300959 7.129397 6.627515 6.391493 4.934607 27 H 6.300959 7.129397 6.391493 6.627515 5.235416 11 12 13 14 15 11 H 0.000000 12 O 2.624637 0.000000 13 H 4.169561 3.106223 0.000000 14 H 4.523421 3.106223 1.744698 0.000000 15 C 6.456218 4.351085 2.861779 2.861779 0.000000 16 C 7.533875 5.228719 4.183840 4.183840 1.400085 17 C 8.819807 6.584940 5.192943 5.192943 2.430243 18 C 9.177589 7.165842 5.222070 5.222070 2.814928 19 C 8.327572 6.561792 4.239717 4.239717 2.427712 20 C 6.946469 5.193867 2.916146 2.916146 1.394911 21 H 6.420543 5.003716 2.363933 2.363933 2.155134 22 H 8.847978 7.298895 4.716803 4.716803 3.403192 23 H 10.238387 8.249240 6.231754 6.231754 3.898366 24 H 9.663664 7.337362 6.190121 6.190121 3.407106 25 H 7.491498 5.043687 4.643582 4.643582 2.149332 26 H 5.235416 2.747886 3.067374 2.526163 2.138103 27 H 4.934607 2.747886 2.526163 3.067374 2.138103 16 17 18 19 20 16 C 0.000000 17 C 1.387794 0.000000 18 C 2.409960 1.393093 0.000000 19 C 2.768406 2.399525 1.387953 0.000000 20 C 2.394414 2.774361 2.414246 1.394384 0.000000 21 H 3.385430 3.856851 3.384170 2.136375 1.082752 22 H 3.852258 3.385264 2.146877 1.083893 2.146942 23 H 3.393258 2.154029 1.083439 2.149728 3.397788 24 H 2.143453 1.083855 2.151675 3.384535 3.858177 25 H 1.085266 2.141792 3.390100 3.853652 3.379282 26 H 2.763977 4.085826 4.782113 4.450527 3.274088 27 H 2.763977 4.085826 4.782113 4.450527 3.274088 21 22 23 24 25 21 H 0.000000 22 H 2.447786 0.000000 23 H 4.277090 2.479102 0.000000 24 H 4.940703 4.285334 2.484030 0.000000 25 H 4.287231 4.937517 4.285429 2.460425 0.000000 26 H 3.569394 5.356350 5.842565 4.810566 2.662885 27 H 3.569394 5.356350 5.842565 4.810566 2.662885 26 27 26 H 0.000000 27 H 1.735134 0.000000 Stoichiometry C11H14O2 Framework group CS[SG(C11H6O2),X(H8)] Deg. of freedom 47 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.685378 -0.732493 0.000000 2 6 0 0.000000 0.629012 0.000000 3 6 0 -0.984705 1.778391 0.000000 4 8 0 -0.337238 2.962020 0.000000 5 6 0 -1.169780 4.147318 0.000000 6 6 0 -0.254418 5.351865 0.000000 7 1 0 -0.851536 6.266537 0.000000 8 1 0 0.383728 5.359797 0.885455 9 1 0 0.383728 5.359797 -0.885455 10 1 0 -1.812481 4.120363 -0.881555 11 1 0 -1.812481 4.120363 0.881555 12 8 0 -2.186583 1.676672 0.000000 13 1 0 0.648411 0.754480 0.872349 14 1 0 0.648411 0.754480 -0.872349 15 6 0 0.233439 -1.939325 0.000000 16 6 0 -0.341776 -3.215791 0.000000 17 6 0 0.442783 -4.360535 0.000000 18 6 0 1.831973 -4.256328 0.000000 19 6 0 2.418065 -2.998190 0.000000 20 6 0 1.625546 -1.850923 0.000000 21 1 0 2.112391 -0.883796 0.000000 22 1 0 3.497671 -2.901878 0.000000 23 1 0 2.447825 -5.147712 0.000000 24 1 0 -0.029035 -5.336306 0.000000 25 1 0 -1.423042 -3.308886 0.000000 26 1 0 -1.348757 -0.792387 -0.867567 27 1 0 -1.348757 -0.792387 0.867567 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7205180 0.2686986 0.2460211 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 327 symmetry adapted cartesian basis functions of A' symmetry. There are 134 symmetry adapted cartesian basis functions of A" symmetry. There are 301 symmetry adapted basis functions of A' symmetry. There are 134 symmetry adapted basis functions of A" symmetry. 435 basis functions, 658 primitive gaussians, 461 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 729.8145826886 Hartrees. NAtoms= 27 NActive= 27 NUniq= 23 SFac= 1.38D+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= 435 RedAO= T EigKep= 2.82D-06 NBF= 301 134 NBsUse= 433 1.00D-06 EigRej= 9.97D-07 NBFU= 299 134 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 (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A") Virtual (A") (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') 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. SCF Done: E(RB3LYP) = -578.246982919 A.U. after 13 cycles NFock= 13 Conv=0.56D-08 -V/T= 2.0042 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 433 NBasis= 435 NAE= 48 NBE= 48 NFC= 0 NFV= 0 NROrb= 433 NOA= 48 NOB= 48 NVA= 385 NVB= 385 **** Warning!!: The largest alpha MO coefficient is 0.12478867D+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= 27 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= 6.16D-13 3.33D-08 XBig12= 1.36D+02 2.32D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 6.16D-13 3.33D-08 XBig12= 5.27D-01 2.69D-01. 3 vectors produced by pass 2 Test12= 6.16D-13 3.33D-08 XBig12= 1.97D-03 2.21D-02. 3 vectors produced by pass 3 Test12= 6.16D-13 3.33D-08 XBig12= 6.68D-06 8.71D-04. 3 vectors produced by pass 4 Test12= 6.16D-13 3.33D-08 XBig12= 2.08D-08 3.29D-05. 3 vectors produced by pass 5 Test12= 6.16D-13 3.33D-08 XBig12= 5.32D-11 2.44D-06. 2 vectors produced by pass 6 Test12= 6.16D-13 3.33D-08 XBig12= 7.56D-14 8.28D-08. InvSVY: IOpt=1 It= 1 EMax= 1.20D-16 Solved reduced A of dimension 20 with 3 vectors. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 C Isotropic = 151.3990 Anisotropy = 33.2789 XX= 151.9427 YX= -14.9874 ZX= 0.0000 XY= -5.7609 YY= 168.6121 ZY= -0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 133.6423 Eigenvalues: 133.6423 146.9699 173.5850 2 C Isotropic = 149.9376 Anisotropy = 39.0858 XX= 144.2302 YX= -17.2717 ZX= -0.0000 XY= -2.8965 YY= 172.7934 ZY= -0.0000 XZ= 0.0000 YZ= -0.0000 ZZ= 132.7891 Eigenvalues: 132.7891 141.0289 175.9948 3 C Isotropic = 3.1880 Anisotropy = 91.2431 XX= 39.1004 YX= -19.7418 ZX= -0.0000 XY= 11.9070 YY= -93.5531 ZY= -0.0000 XZ= -0.0000 YZ= 0.0000 ZZ= 64.0168 Eigenvalues: -93.6687 39.2160 64.0168 4 O Isotropic = 104.8210 Anisotropy = 191.3870 XX= -31.8299 YX= 182.5298 ZX= -0.0000 XY= 35.0758 YY= 187.6123 ZY= -0.0000 XZ= -0.0000 YZ= 0.0000 ZZ= 158.6805 Eigenvalues: -76.6299 158.6805 232.4123 5 C Isotropic = 118.0019 Anisotropy = 59.9433 XX= 118.0763 YX= -20.2807 ZX= 0.0000 XY= -31.8612 YY= 140.9239 ZY= -0.0000 XZ= -0.0000 YZ= 0.0000 ZZ= 95.0054 Eigenvalues: 95.0054 101.0361 157.9640 6 C Isotropic = 168.0863 Anisotropy = 23.0340 XX= 170.5235 YX= 10.9486 ZX= 0.0000 XY= 3.5440 YY= 179.3777 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 154.3577 Eigenvalues: 154.3577 166.4589 183.4422 7 H Isotropic = 30.8101 Anisotropy = 9.5564 XX= 29.1492 YX= -2.2518 ZX= 0.0000 XY= -2.7547 YY= 36.4008 ZY= -0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 26.8802 Eigenvalues: 26.8802 28.3690 37.1810 8 H Isotropic = 30.5811 Anisotropy = 7.6716 XX= 30.6032 YX= 1.4004 ZX= 4.0725 XY= 2.1768 YY= 29.6758 ZY= 1.4244 XZ= 3.5709 YZ= 1.3128 ZZ= 31.4643 Eigenvalues: 27.0967 28.9511 35.6955 9 H Isotropic = 30.5811 Anisotropy = 7.6716 XX= 30.6032 YX= 1.4004 ZX= -4.0725 XY= 2.1768 YY= 29.6758 ZY= -1.4244 XZ= -3.5709 YZ= -1.3128 ZZ= 31.4643 Eigenvalues: 27.0967 28.9511 35.6955 10 H Isotropic = 27.8102 Anisotropy = 5.5309 XX= 28.0616 YX= -0.0253 ZX= 3.6003 XY= -1.4745 YY= 29.4703 ZY= -1.4414 XZ= 3.3978 YZ= -0.9263 ZZ= 25.8986 Eigenvalues: 23.2745 28.6586 31.4975 11 H Isotropic = 27.8102 Anisotropy = 5.5309 XX= 28.0616 YX= -0.0253 ZX= -3.6003 XY= -1.4745 YY= 29.4703 ZY= 1.4414 XZ= -3.3978 YZ= 0.9263 ZZ= 25.8986 Eigenvalues: 23.2745 28.6586 31.4975 12 O Isotropic = -95.2225 Anisotropy = 610.2515 XX= -339.4344 YX= -62.7093 ZX= 0.0000 XY= -82.3920 YY= -257.8451 ZY= 0.0000 XZ= -0.0000 YZ= -0.0000 ZZ= 311.6118 Eigenvalues: -381.8731 -215.4063 311.6118 13 H Isotropic = 29.1486 Anisotropy = 5.1747 XX= 28.8101 YX= 0.0583 ZX= 3.0236 XY= 0.0417 YY= 31.3874 ZY= 0.9510 XZ= 3.6206 YZ= 2.3961 ZZ= 27.2483 Eigenvalues: 24.3769 30.4704 32.5984 14 H Isotropic = 29.1486 Anisotropy = 5.1747 XX= 28.8101 YX= 0.0583 ZX= -3.0236 XY= 0.0417 YY= 31.3874 ZY= -0.9510 XZ= -3.6206 YZ= -2.3961 ZZ= 27.2483 Eigenvalues: 24.3769 30.4704 32.5984 15 C Isotropic = 35.7825 Anisotropy = 201.0785 XX= -19.8075 YX= 30.5580 ZX= -0.0000 XY= 34.0979 YY= -42.6799 ZY= -0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 169.8349 Eigenvalues: -65.5348 3.0474 169.8349 16 C Isotropic = 48.6839 Anisotropy = 169.4181 XX= -58.0094 YX= -2.4110 ZX= -0.0000 XY= -12.5905 YY= 42.4317 ZY= -0.0000 XZ= 0.0000 YZ= -0.0000 ZZ= 161.6293 Eigenvalues: -58.5665 42.9888 161.6293 17 C Isotropic = 50.1634 Anisotropy = 183.0671 XX= 21.8664 YX= -39.4823 ZX= -0.0000 XY= -42.1367 YY= -43.5844 ZY= 0.0000 XZ= -0.0000 YZ= -0.0000 ZZ= 172.2082 Eigenvalues: -63.1693 41.4513 172.2082 18 C Isotropic = 53.1240 Anisotropy = 180.9949 XX= 9.0889 YX= 46.4083 ZX= -0.0000 XY= 48.7203 YY= -23.5041 ZY= 0.0000 XZ= 0.0000 YZ= -0.0000 ZZ= 173.7872 Eigenvalues: -57.4862 43.0709 173.7872 19 C Isotropic = 49.9880 Anisotropy = 183.3601 XX= -63.3089 YX= -7.3128 ZX= 0.0000 XY= -5.9236 YY= 41.0448 ZY= -0.0000 XZ= -0.0000 YZ= 0.0000 ZZ= 172.2281 Eigenvalues: -63.7269 41.4628 172.2281 20 C Isotropic = 54.7195 Anisotropy = 176.0734 XX= 24.7537 YX= -37.7007 ZX= 0.0000 XY= -43.0696 YY= -32.6969 ZY= -0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 172.1018 Eigenvalues: -53.5307 45.5875 172.1018 21 H Isotropic = 24.6512 Anisotropy = 10.3328 XX= 28.6064 YX= -3.7088 ZX= -0.0000 XY= -4.8127 YY= 25.3509 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 19.9963 Eigenvalues: 19.9963 22.4176 31.5397 22 H Isotropic = 24.3960 Anisotropy = 5.9117 XX= 23.9771 YX= -0.7629 ZX= -0.0000 XY= -0.8426 YY= 28.1893 ZY= 0.0000 XZ= -0.0000 YZ= 0.0000 ZZ= 21.0215 Eigenvalues: 21.0215 23.8293 28.3371 23 H Isotropic = 24.4984 Anisotropy = 4.8300 XX= 26.5349 YX= 1.5364 ZX= 0.0000 XY= 1.6337 YY= 25.5954 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 21.3649 Eigenvalues: 21.3649 24.4120 27.7184 24 H Isotropic = 24.3710 Anisotropy = 5.2968 XX= 26.9530 YX= -1.5958 ZX= 0.0000 XY= -1.7096 YY= 25.0246 ZY= 0.0000 XZ= -0.0000 YZ= -0.0000 ZZ= 21.1353 Eigenvalues: 21.1353 24.0755 27.9022 25 H Isotropic = 24.3621 Anisotropy = 8.5522 XX= 22.4107 YX= -1.1575 ZX= 0.0000 XY= 0.0602 YY= 30.0242 ZY= -0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 20.6515 Eigenvalues: 20.6515 22.3714 30.0636 26 H Isotropic = 28.7560 Anisotropy = 5.6356 XX= 28.9590 YX= 0.0403 ZX= 3.5233 XY= 0.0767 YY= 30.7509 ZY= 0.7606 XZ= 5.4846 YZ= 0.4110 ZZ= 26.5582 Eigenvalues: 23.0734 30.6816 32.5131 27 H Isotropic = 28.7560 Anisotropy = 5.6356 XX= 28.9590 YX= 0.0403 ZX= -3.5233 XY= 0.0767 YY= 30.7509 ZY= -0.7606 XZ= -5.4846 YZ= -0.4110 ZZ= 26.5582 Eigenvalues: 23.0734 30.6816 32.5131 End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") Virtual (A") (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.17068 -19.11489 -10.30352 -10.23245 -10.18977 Alpha occ. eigenvalues -- -10.18575 -10.17906 -10.17505 -10.17487 -10.17363 Alpha occ. eigenvalues -- -10.17354 -10.17261 -10.17218 -1.11125 -1.02559 Alpha occ. eigenvalues -- -0.86470 -0.81094 -0.78316 -0.75087 -0.74395 Alpha occ. eigenvalues -- -0.67763 -0.63589 -0.60915 -0.58736 -0.56757 Alpha occ. eigenvalues -- -0.52526 -0.50737 -0.50068 -0.47892 -0.47438 Alpha occ. eigenvalues -- -0.45853 -0.45490 -0.42540 -0.42339 -0.42234 Alpha occ. eigenvalues -- -0.40904 -0.39396 -0.38384 -0.38043 -0.36500 Alpha occ. eigenvalues -- -0.36175 -0.35376 -0.34464 -0.34271 -0.31207 Alpha occ. eigenvalues -- -0.28470 -0.25857 -0.24918 Alpha virt. eigenvalues -- -0.01953 -0.01287 -0.00122 0.00129 0.00714 Alpha virt. eigenvalues -- 0.01764 0.01947 0.03061 0.03202 0.03940 Alpha virt. eigenvalues -- 0.04242 0.04865 0.05299 0.06500 0.06885 Alpha virt. eigenvalues -- 0.07195 0.07247 0.07489 0.08641 0.08766 Alpha virt. eigenvalues -- 0.09332 0.10031 0.10868 0.11402 0.12254 Alpha virt. eigenvalues -- 0.12471 0.12710 0.13297 0.14077 0.14394 Alpha virt. eigenvalues -- 0.14853 0.15456 0.15688 0.16193 0.17060 Alpha virt. eigenvalues -- 0.17354 0.17432 0.17729 0.18339 0.18890 Alpha virt. eigenvalues -- 0.19290 0.19871 0.20019 0.20186 0.20311 Alpha virt. eigenvalues -- 0.20821 0.20825 0.21556 0.22018 0.22681 Alpha virt. eigenvalues -- 0.22795 0.23173 0.23937 0.24143 0.24402 Alpha virt. eigenvalues -- 0.24544 0.25754 0.26168 0.26547 0.26985 Alpha virt. eigenvalues -- 0.28290 0.28545 0.28705 0.29682 0.30605 Alpha virt. eigenvalues -- 0.30734 0.32205 0.32496 0.32791 0.33679 Alpha virt. eigenvalues -- 0.34497 0.34942 0.35795 0.36393 0.37844 Alpha virt. eigenvalues -- 0.39363 0.39369 0.40604 0.41394 0.43832 Alpha virt. eigenvalues -- 0.45194 0.45887 0.46784 0.47388 0.48946 Alpha virt. eigenvalues -- 0.49955 0.50176 0.51125 0.52279 0.52319 Alpha virt. eigenvalues -- 0.52454 0.53313 0.54198 0.54321 0.54465 Alpha virt. eigenvalues -- 0.54971 0.55026 0.57311 0.58001 0.59045 Alpha virt. eigenvalues -- 0.59620 0.59713 0.60320 0.61777 0.61857 Alpha virt. eigenvalues -- 0.62433 0.62972 0.63986 0.64062 0.64227 Alpha virt. eigenvalues -- 0.64859 0.65231 0.66140 0.66656 0.69005 Alpha virt. eigenvalues -- 0.69253 0.69483 0.70452 0.71129 0.71136 Alpha virt. eigenvalues -- 0.71839 0.72932 0.73230 0.75566 0.76809 Alpha virt. eigenvalues -- 0.76982 0.77388 0.78394 0.79633 0.80204 Alpha virt. eigenvalues -- 0.80739 0.81230 0.81848 0.82684 0.83556 Alpha virt. eigenvalues -- 0.84004 0.84928 0.85261 0.86389 0.88156 Alpha virt. eigenvalues -- 0.89868 0.90873 0.90904 0.92418 0.93024 Alpha virt. eigenvalues -- 0.94358 0.96821 0.99441 0.99518 1.02335 Alpha virt. eigenvalues -- 1.02631 1.03447 1.05056 1.08729 1.09455 Alpha virt. eigenvalues -- 1.09888 1.10922 1.11187 1.13757 1.14165 Alpha virt. eigenvalues -- 1.15299 1.16940 1.17158 1.19159 1.20792 Alpha virt. eigenvalues -- 1.21299 1.21710 1.22181 1.23002 1.23558 Alpha virt. eigenvalues -- 1.25848 1.27471 1.27709 1.30449 1.31528 Alpha virt. eigenvalues -- 1.32606 1.32640 1.33535 1.34486 1.35811 Alpha virt. eigenvalues -- 1.36001 1.36685 1.38792 1.40289 1.43374 Alpha virt. eigenvalues -- 1.44629 1.44855 1.46278 1.49338 1.50347 Alpha virt. eigenvalues -- 1.52368 1.54065 1.55028 1.55981 1.57343 Alpha virt. eigenvalues -- 1.58701 1.59243 1.61556 1.63460 1.66318 Alpha virt. eigenvalues -- 1.68090 1.68666 1.70538 1.71548 1.73526 Alpha virt. eigenvalues -- 1.74515 1.75253 1.76878 1.77102 1.78556 Alpha virt. eigenvalues -- 1.81235 1.84638 1.86717 1.89832 1.92625 Alpha virt. eigenvalues -- 1.93642 1.99645 2.01710 2.02117 2.05844 Alpha virt. eigenvalues -- 2.07093 2.12386 2.13263 2.13689 2.16750 Alpha virt. eigenvalues -- 2.17007 2.20969 2.21041 2.22524 2.23249 Alpha virt. eigenvalues -- 2.24003 2.28177 2.29642 2.31655 2.32905 Alpha virt. eigenvalues -- 2.33559 2.34837 2.37616 2.38087 2.40254 Alpha virt. eigenvalues -- 2.43537 2.45801 2.46789 2.47563 2.48501 Alpha virt. eigenvalues -- 2.52664 2.54859 2.58545 2.59777 2.64169 Alpha virt. eigenvalues -- 2.65844 2.66434 2.67116 2.68181 2.68506 Alpha virt. eigenvalues -- 2.71114 2.73154 2.74821 2.75322 2.76640 Alpha virt. eigenvalues -- 2.77692 2.80593 2.83057 2.84415 2.84419 Alpha virt. eigenvalues -- 2.85913 2.88276 2.88386 2.92557 2.93412 Alpha virt. eigenvalues -- 2.95902 2.97769 2.98379 3.01794 3.06522 Alpha virt. eigenvalues -- 3.08566 3.11705 3.11711 3.15633 3.15720 Alpha virt. eigenvalues -- 3.18733 3.18842 3.19879 3.23530 3.25275 Alpha virt. eigenvalues -- 3.26529 3.28327 3.29150 3.29217 3.30640 Alpha virt. eigenvalues -- 3.30929 3.32310 3.32723 3.35154 3.35643 Alpha virt. eigenvalues -- 3.36099 3.38614 3.38830 3.41967 3.42717 Alpha virt. eigenvalues -- 3.44229 3.44791 3.48398 3.49140 3.49709 Alpha virt. eigenvalues -- 3.50263 3.51951 3.53071 3.54249 3.55960 Alpha virt. eigenvalues -- 3.56489 3.57237 3.57932 3.58334 3.60030 Alpha virt. eigenvalues -- 3.60486 3.61172 3.63634 3.65774 3.67606 Alpha virt. eigenvalues -- 3.68048 3.69585 3.72428 3.72617 3.74908 Alpha virt. eigenvalues -- 3.76411 3.76962 3.80081 3.80243 3.83566 Alpha virt. eigenvalues -- 3.86178 3.89297 3.92238 3.93918 3.95425 Alpha virt. eigenvalues -- 3.96800 3.98720 4.04381 4.08394 4.11719 Alpha virt. eigenvalues -- 4.14809 4.19818 4.21089 4.21239 4.22434 Alpha virt. eigenvalues -- 4.23386 4.24050 4.37811 4.49895 4.53575 Alpha virt. eigenvalues -- 4.54824 4.63079 4.68132 4.83853 4.92191 Alpha virt. eigenvalues -- 5.01503 5.08369 5.30430 5.32873 5.42489 Alpha virt. eigenvalues -- 5.78452 6.10532 6.78384 6.90410 6.94720 Alpha virt. eigenvalues -- 7.00897 7.03832 7.12817 7.22717 7.26486 Alpha virt. eigenvalues -- 7.45232 7.50802 23.65909 23.90947 23.93206 Alpha virt. eigenvalues -- 23.99156 24.00739 24.02224 24.07890 24.10207 Alpha virt. eigenvalues -- 24.11456 24.17679 24.25126 50.00434 50.01594 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.177057 0.033600 -0.227205 0.020007 -0.063633 0.009548 2 C 0.033600 7.649544 -1.308694 0.053887 -0.180878 -0.046027 3 C -0.227205 -1.308694 6.876206 0.038975 -0.045453 0.116583 4 O 0.020007 0.053887 0.038975 8.376419 0.118196 -0.072335 5 C -0.063633 -0.180878 -0.045453 0.118196 5.212004 0.078227 6 C 0.009548 -0.046027 0.116583 -0.072335 0.078227 5.220457 7 H -0.000036 0.001785 0.005103 0.011491 -0.054240 0.414073 8 H -0.000926 0.000841 -0.007244 -0.000794 -0.029623 0.416968 9 H -0.000926 0.000841 -0.007244 -0.000794 -0.029623 0.416968 10 H -0.005837 0.007924 -0.016742 -0.037629 0.442424 -0.036721 11 H -0.005837 0.007924 -0.016742 -0.037629 0.442424 -0.036721 12 O -0.036697 0.142200 0.251066 -0.063395 -0.078251 0.005365 13 H -0.052769 0.433999 -0.028409 0.002548 0.001579 -0.000718 14 H -0.052769 0.433999 -0.028409 0.002548 0.001579 -0.000718 15 C 0.046787 -0.578778 0.067315 -0.001728 0.006989 -0.004464 16 C -0.708320 -0.221872 -0.189745 0.000547 0.000019 -0.001862 17 C -0.166570 -0.192423 0.024725 -0.000073 0.000314 -0.000103 18 C -0.074940 0.013677 -0.015985 0.000251 0.000103 -0.000006 19 C -0.262030 -0.132205 0.190745 -0.000471 0.004418 0.000127 20 C 0.741303 0.393028 -0.163677 0.015605 -0.003094 0.002676 21 H -0.003582 -0.007754 -0.004891 -0.000168 -0.000084 -0.000031 22 H 0.001745 0.001661 -0.000336 0.000001 -0.000000 -0.000001 23 H -0.000586 -0.000342 -0.000070 0.000000 -0.000000 -0.000000 24 H 0.003548 0.000405 -0.000043 0.000000 -0.000000 -0.000000 25 H 0.000888 0.005846 -0.002061 -0.000002 -0.000011 0.000000 26 H 0.439518 -0.087738 0.034960 0.000026 0.001094 -0.000188 27 H 0.439518 -0.087738 0.034960 0.000026 0.001094 -0.000188 7 8 9 10 11 12 1 C -0.000036 -0.000926 -0.000926 -0.005837 -0.005837 -0.036697 2 C 0.001785 0.000841 0.000841 0.007924 0.007924 0.142200 3 C 0.005103 -0.007244 -0.007244 -0.016742 -0.016742 0.251066 4 O 0.011491 -0.000794 -0.000794 -0.037629 -0.037629 -0.063395 5 C -0.054240 -0.029623 -0.029623 0.442424 0.442424 -0.078251 6 C 0.414073 0.416968 0.416968 -0.036721 -0.036721 0.005365 7 H 0.554156 -0.027203 -0.027203 -0.003290 -0.003290 0.000447 8 H -0.027203 0.557633 -0.032157 0.006852 -0.007465 -0.000180 9 H -0.027203 -0.032157 0.557633 -0.007465 0.006852 -0.000180 10 H -0.003290 0.006852 -0.007465 0.565258 -0.042761 -0.000435 11 H -0.003290 -0.007465 0.006852 -0.042761 0.565258 -0.000435 12 O 0.000447 -0.000180 -0.000180 -0.000435 -0.000435 8.172797 13 H 0.000001 -0.000034 0.000011 -0.000045 0.000157 -0.002771 14 H 0.000001 0.000011 -0.000034 0.000157 -0.000045 -0.002771 15 C 0.000020 -0.000074 -0.000074 -0.000651 -0.000651 0.027346 16 C 0.000000 -0.000010 -0.000010 -0.000237 -0.000237 0.030422 17 C -0.000000 -0.000001 -0.000001 -0.000010 -0.000010 0.000821 18 C -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000654 19 C -0.000002 -0.000002 -0.000002 -0.000013 -0.000013 0.000777 20 C -0.000016 0.000027 0.000027 0.000157 0.000157 -0.000490 21 H -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000009 22 H -0.000000 0.000000 0.000000 0.000000 0.000000 0.000001 23 H 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 24 H -0.000000 0.000000 0.000000 0.000000 0.000000 0.000001 25 H -0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000042 26 H -0.000000 -0.000000 0.000000 -0.000015 0.000011 0.001032 27 H -0.000000 0.000000 -0.000000 0.000011 -0.000015 0.001032 13 14 15 16 17 18 1 C -0.052769 -0.052769 0.046787 -0.708320 -0.166570 -0.074940 2 C 0.433999 0.433999 -0.578778 -0.221872 -0.192423 0.013677 3 C -0.028409 -0.028409 0.067315 -0.189745 0.024725 -0.015985 4 O 0.002548 0.002548 -0.001728 0.000547 -0.000073 0.000251 5 C 0.001579 0.001579 0.006989 0.000019 0.000314 0.000103 6 C -0.000718 -0.000718 -0.004464 -0.001862 -0.000103 -0.000006 7 H 0.000001 0.000001 0.000020 0.000000 -0.000000 -0.000000 8 H -0.000034 0.000011 -0.000074 -0.000010 -0.000001 0.000000 9 H 0.000011 -0.000034 -0.000074 -0.000010 -0.000001 0.000000 10 H -0.000045 0.000157 -0.000651 -0.000237 -0.000010 -0.000000 11 H 0.000157 -0.000045 -0.000651 -0.000237 -0.000010 -0.000000 12 O -0.002771 -0.002771 0.027346 0.030422 0.000821 0.000654 13 H 0.559957 -0.041129 -0.021854 -0.000740 -0.000001 0.000203 14 H -0.041129 0.559957 -0.021854 -0.000740 -0.000001 0.000203 15 C -0.021854 -0.021854 5.681775 0.803545 -0.051745 -0.378569 16 C -0.000740 -0.000740 0.803545 6.016439 0.547005 0.021182 17 C -0.000001 -0.000001 -0.051745 0.547005 5.526585 0.474710 18 C 0.000203 0.000203 -0.378569 0.021182 0.474710 5.145881 19 C -0.002025 -0.002025 0.180443 -0.082163 0.194841 0.500963 20 C 0.014031 0.014031 -0.460385 -0.764172 -0.517811 0.079519 21 H -0.000477 -0.000477 -0.079546 0.003748 0.001550 0.021962 22 H 0.000024 0.000024 0.023180 0.003648 0.012139 -0.058119 23 H 0.000000 0.000000 0.002823 0.018461 -0.064481 0.421067 24 H -0.000000 -0.000000 0.010548 -0.023675 0.390795 -0.059829 25 H 0.000041 0.000041 -0.041959 0.403845 -0.079810 0.019588 26 H 0.008794 -0.008139 -0.037642 -0.042963 0.005340 -0.001504 27 H -0.008139 0.008794 -0.037642 -0.042963 0.005340 -0.001504 19 20 21 22 23 24 1 C -0.262030 0.741303 -0.003582 0.001745 -0.000586 0.003548 2 C -0.132205 0.393028 -0.007754 0.001661 -0.000342 0.000405 3 C 0.190745 -0.163677 -0.004891 -0.000336 -0.000070 -0.000043 4 O -0.000471 0.015605 -0.000168 0.000001 0.000000 0.000000 5 C 0.004418 -0.003094 -0.000084 -0.000000 -0.000000 -0.000000 6 C 0.000127 0.002676 -0.000031 -0.000001 -0.000000 -0.000000 7 H -0.000002 -0.000016 -0.000000 -0.000000 0.000000 -0.000000 8 H -0.000002 0.000027 -0.000000 0.000000 -0.000000 0.000000 9 H -0.000002 0.000027 -0.000000 0.000000 -0.000000 0.000000 10 H -0.000013 0.000157 -0.000000 0.000000 0.000000 0.000000 11 H -0.000013 0.000157 -0.000000 0.000000 0.000000 0.000000 12 O 0.000777 -0.000490 0.000009 0.000001 0.000000 0.000001 13 H -0.002025 0.014031 -0.000477 0.000024 0.000000 -0.000000 14 H -0.002025 0.014031 -0.000477 0.000024 0.000000 -0.000000 15 C 0.180443 -0.460385 -0.079546 0.023180 0.002823 0.010548 16 C -0.082163 -0.764172 0.003748 0.003648 0.018461 -0.023675 17 C 0.194841 -0.517811 0.001550 0.012139 -0.064481 0.390795 18 C 0.500963 0.079519 0.021962 -0.058119 0.421067 -0.059829 19 C 5.569212 -0.240875 -0.033244 0.379621 -0.044921 0.013862 20 C -0.240875 7.359621 0.428041 -0.028760 0.003800 -0.000957 21 H -0.033244 0.428041 0.595725 -0.006444 -0.000446 0.000111 22 H 0.379621 -0.028760 -0.006444 0.596689 -0.005912 -0.000432 23 H -0.044921 0.003800 -0.000446 -0.005912 0.594960 -0.005738 24 H 0.013862 -0.000957 0.000111 -0.000432 -0.005738 0.595588 25 H -0.002468 0.025937 -0.000465 0.000106 -0.000411 -0.006779 26 H 0.000502 0.007622 -0.000085 0.000018 -0.000000 -0.000018 27 H 0.000502 0.007622 -0.000085 0.000018 -0.000000 -0.000018 25 26 27 1 C 0.000888 0.439518 0.439518 2 C 0.005846 -0.087738 -0.087738 3 C -0.002061 0.034960 0.034960 4 O -0.000002 0.000026 0.000026 5 C -0.000011 0.001094 0.001094 6 C 0.000000 -0.000188 -0.000188 7 H -0.000000 -0.000000 -0.000000 8 H -0.000000 -0.000000 0.000000 9 H -0.000000 0.000000 -0.000000 10 H 0.000000 -0.000015 0.000011 11 H 0.000000 0.000011 -0.000015 12 O -0.000042 0.001032 0.001032 13 H 0.000041 0.008794 -0.008139 14 H 0.000041 -0.008139 0.008794 15 C -0.041959 -0.037642 -0.037642 16 C 0.403845 -0.042963 -0.042963 17 C -0.079810 0.005340 0.005340 18 C 0.019588 -0.001504 -0.001504 19 C -0.002468 0.000502 0.000502 20 C 0.025937 0.007622 0.007622 21 H -0.000465 -0.000085 -0.000085 22 H 0.000106 0.000018 0.000018 23 H -0.000411 -0.000000 -0.000000 24 H -0.006779 -0.000018 -0.000018 25 H 0.589287 0.002169 0.002169 26 H 0.002169 0.575036 -0.042891 27 H 0.002169 -0.042891 0.575036 Mulliken charges: 1 1 C -0.250855 2 C -0.336710 3 C 0.422308 4 O -0.425508 5 C 0.174425 6 C -0.480910 7 H 0.128204 8 H 0.123380 9 H 0.123380 10 H 0.129068 11 H 0.129068 12 O -0.448323 13 H 0.137765 14 H 0.137765 15 C 0.866843 16 C 0.230850 17 C -0.111124 18 C -0.109509 19 C -0.233553 20 C -0.912968 21 H 0.086634 22 H 0.081134 23 H 0.081796 24 H 0.082634 25 H 0.084090 26 H 0.145059 27 H 0.145059 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.039263 2 C -0.061181 3 C 0.422308 4 O -0.425508 5 C 0.432561 6 C -0.105946 12 O -0.448323 15 C 0.866843 16 C 0.314940 17 C -0.028490 18 C -0.027713 19 C -0.152419 20 C -0.826334 Electronic spatial extent (au): = 4293.4579 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3553 Y= 1.2167 Z= -0.0000 Tot= 1.8213 Quadrupole moment (field-independent basis, Debye-Ang): XX= -81.6704 YY= -65.2157 ZZ= -80.2871 XY= 0.3800 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.9460 YY= 10.5087 ZZ= -4.5627 XY= 0.3800 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 18.1222 YYY= 61.3049 ZZZ= 0.0000 XYY= -17.7123 XXY= -7.8785 XXZ= -0.0000 XZZ= -9.9425 YZZ= 25.6307 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -889.8653 YYYY= -4374.1570 ZZZZ= -116.1106 XXXY= 561.3312 XXXZ= 0.0000 YYYX= 445.7520 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -916.6510 XXZZ= -174.0165 YYZZ= -878.4152 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 202.4560 N-N= 7.298145826886D+02 E-N=-2.806722204158D+03 KE= 5.758313421378D+02 Symmetry A' KE= 5.529340543006D+02 Symmetry A" KE= 2.289728783720D+01 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-3\SP\RB3LYP\6-311+G(2d,p)\C11H14O2\BESSELMAN\25-Dec -2021\0\\#N B3LYP/6-311+G(2d,p) NMR Geom=Connectivity\\C11H14O2 C11H12 O2 UW Bootcamp hydrocinnamic acid\\0,1\C\C,1,1.524283067\C,2,1.5135111 57,1,112.6918533\O,3,1.34914459,2,110.7329389,1,180.,0\C,4,1.448467304 ,3,116.2366849,2,180.,0\C,5,1.512884409,4,107.6841836,3,180.,0\H,6,1.0 92325397,5,109.630636,4,180.,0\H,6,1.091477801,5,111.0714765,4,-60.386 33778,0\H,6,1.091477801,5,111.0714765,4,60.38633778,0\H,5,1.09129756,6 ,112.0858829,7,60.66545745,0\H,5,1.09129756,6,112.0858829,7,-60.665457 45,0\O,3,1.206174731,2,125.7499771,1,0.,0\H,2,1.094153473,1,111.647078 9,3,120.9319908,0\H,2,1.094153473,1,111.6470789,3,-120.9319908,0\C,1,1 .516795357,2,115.9957425,3,180.,0\C,15,1.400084906,1,118.4585067,2,180 .,0\C,16,1.387794372,15,121.3170815,1,180.,0\C,17,1.393092946,16,120.1 352392,15,0.,0\C,18,1.387953129,17,119.267868,16,0.,0\C,15,1.394911041 ,16,117.8913331,17,0.,0\H,20,1.082752367,15,120.3539005,16,180.,0\H,19 ,1.083893499,20,119.5383957,15,180.,0\H,18,1.083438564,17,120.3504871, 16,180.,0\H,17,1.083854819,18,120.0952055,19,180.,0\H,16,1.085266254,1 7,119.5041955,18,180.,0\H,1,1.093769395,2,108.7609941,3,56.89785494,0\ H,1,1.093769395,2,108.7609941,3,-56.89785494,0\\Version=ES64L-G16RevC. 01\State=1-A'\HF=-578.2469829\RMSD=5.602e-09\Dipole=-0.2610472,0.,0.66 7313\Quadrupole=-2.1742912,-3.3922436,5.5665348,0.,4.7450141,0.\PG=CS [SG(C11H6O2),X(H8)]\\@ The archive entry for this job was punched. REPARTEE - WHAT YOU THINK OF AFTER YOU BECOME A DEPARTEE. Job cpu time: 0 days 0 hours 44 minutes 7.6 seconds. Elapsed time: 0 days 0 hours 3 minutes 52.5 seconds. File lengths (MBytes): RWF= 111 Int= 0 D2E= 0 Chk= 16 Scr= 1 Normal termination of Gaussian 16 at Sat Dec 25 08:09:52 2021.