Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/124585/Gau-27780.inp" -scrdir="/scratch/webmo-13362/124585/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 27781. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 24-May-2017 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. -------------------------------------------- #N B3LYP/6-311+G(2d,p) NMR Geom=Connectivity -------------------------------------------- 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,16=1,25=1,30=1,74=-5/1,2,8,3; 4//1; 5/5=2,38=5/2; 8/6=1,10=90,11=11/1; 10/13=100,45=16/2; 6/7=2,8=2,9=2,10=2,28=1/1; 99/9=1/99; ------------------- cis-Ethyl cinnamate ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C O 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 C 9 B9 8 A8 7 D7 0 C 6 B10 7 A9 8 D8 0 H 11 B11 6 A10 7 D9 0 H 10 B12 11 A11 6 D10 0 H 9 B13 8 A12 7 D11 0 H 8 B14 9 A13 10 D12 0 H 7 B15 8 A14 9 D13 0 H 5 B16 6 A15 7 D14 0 H 4 B17 5 A16 6 D15 0 O 3 B18 4 A17 5 D16 0 C 1 B19 2 A18 3 D17 0 H 20 B20 1 A19 2 D18 0 H 20 B21 1 A20 2 D19 0 H 20 B22 1 A21 2 D20 0 H 1 B23 2 A22 3 D21 0 H 1 B24 2 A23 3 D22 0 Variables: B1 1.44451 B2 1.35693 B3 1.47274 B4 1.34936 B5 1.46312 B6 1.40753 B7 1.38638 B8 1.39133 B9 1.39209 B10 1.40526 B11 1.07884 B12 1.0837 B13 1.0837 B14 1.08346 B15 1.0845 B16 1.08773 B17 1.08321 B18 1.21258 B19 1.51343 B20 1.09235 B21 1.09145 B22 1.09145 B23 1.09155 B24 1.09155 A1 116.07842 A2 109.07358 A3 131.45844 A4 136.36338 A5 116.04957 A6 121.50536 A7 119.76188 A8 119.57914 A9 117.93303 A10 119.26961 A11 119.27566 A12 120.17914 A13 120.30809 A14 119.41032 A15 111.20875 A16 116.09327 A17 128.80583 A18 107.66344 A19 109.65081 A20 111.0329 A21 111.0329 A22 108.64967 A23 108.64967 D1 180. D2 180. D3 0. D4 180. D5 180. D6 0. D7 0. D8 0. D9 180. D10 180. D11 180. D12 180. D13 180. D14 0. D15 180. D16 0. D17 180. D18 180. D19 -60.36635 D20 60.36635 D21 -58.43064 D22 58.43064 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 8 0 0.000000 0.000000 1.444512 3 6 0 1.218786 0.000000 2.041020 4 6 0 1.039181 0.000000 3.502767 5 6 0 1.933939 0.000000 4.512802 6 6 0 3.391872 0.000000 4.635911 7 6 0 3.901393 0.000000 5.947978 8 6 0 5.265507 0.000000 6.195448 9 6 0 6.160661 0.000000 5.130319 10 6 0 5.675954 0.000000 3.825343 11 6 0 4.310913 0.000000 3.572845 12 1 0 3.943939 0.000000 2.558333 13 1 0 6.368996 0.000000 2.992214 14 1 0 7.228340 0.000000 5.315990 15 1 0 5.629801 0.000000 7.215824 16 1 0 3.208752 0.000000 6.782481 17 1 0 1.456507 0.000000 5.490150 18 1 0 -0.004919 0.000000 3.791212 19 8 0 2.249341 0.000000 1.402024 20 6 0 -1.442076 0.000000 -0.459211 21 1 0 -1.479958 0.000000 -1.550902 22 1 0 -1.968174 -0.885487 -0.098104 23 1 0 -1.968174 0.885487 -0.098104 24 1 0 0.541455 0.881178 -0.349058 25 1 0 0.541455 -0.881178 -0.349058 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.444512 0.000000 3 C 2.377226 1.356931 0.000000 4 C 3.653666 2.305713 1.472740 0.000000 5 C 4.909735 3.626917 2.573160 1.349357 0.000000 6 C 5.744255 4.657233 3.384636 2.611354 1.463121 7 C 7.113319 5.958361 4.739272 3.764480 2.435283 8 C 8.130752 7.092034 5.799588 5.011224 3.732377 9 C 8.017102 7.179061 5.828027 5.373871 4.271593 10 C 6.844684 6.155064 4.801058 4.647980 3.804639 11 C 5.599035 4.807679 3.450759 3.272483 2.556076 12 H 4.701034 4.098201 2.773819 3.054435 2.803577 13 H 7.036863 6.554349 5.237311 5.354212 4.688488 14 H 8.972661 8.199832 6.843988 6.449300 5.354978 15 H 9.152201 8.062426 6.799680 5.904286 4.578835 16 H 7.503209 6.228163 5.142122 3.932374 2.603189 17 H 5.680067 4.299837 3.457312 2.030727 1.087727 18 H 3.791215 2.346705 2.135562 1.083210 2.068783 19 O 2.650511 2.249743 1.212584 2.424378 3.126727 20 C 1.513426 2.388252 3.651211 4.674816 6.009858 21 H 2.143729 3.341075 4.492786 5.646736 6.958678 22 H 2.160421 2.652821 3.939118 4.774363 6.105000 23 H 2.160421 2.652821 3.939118 4.774363 6.105000 24 H 1.091554 2.070396 2.635854 3.982557 5.133534 25 H 1.091554 2.070396 2.635854 3.982557 5.133534 6 7 8 9 10 6 C 0.000000 7 C 1.407526 0.000000 8 C 2.437758 1.386380 0.000000 9 C 2.812585 2.402678 1.391331 0.000000 10 C 2.423644 2.766703 2.405382 1.392086 0.000000 11 C 1.405257 2.410179 2.790931 2.418118 1.388197 12 H 2.149676 3.389911 3.869773 3.395434 2.145971 13 H 3.400736 3.850403 3.387978 2.148231 1.083703 14 H 3.896280 3.386442 2.150851 1.083703 2.152192 15 H 3.415301 2.143556 1.083457 2.152009 3.390795 16 H 2.154367 1.084503 2.138889 3.382811 3.851201 17 H 2.115505 2.487383 3.873748 4.717897 4.536002 18 H 3.500243 4.462164 5.792904 6.309325 5.680975 19 O 3.429782 4.836835 5.663406 5.403574 4.196922 20 C 7.023341 8.342945 9.448606 9.436338 8.308054 21 H 7.874731 9.229959 10.271671 10.149767 8.950480 22 H 7.205905 8.472957 9.629071 9.705589 8.637720 23 H 7.205905 8.472957 9.629071 9.705589 8.637720 24 H 5.809584 7.191545 8.119341 7.897818 6.675716 25 H 5.809584 7.191545 8.119341 7.897818 6.675716 11 12 13 14 15 11 C 0.000000 12 H 1.078844 0.000000 13 H 2.138419 2.463565 0.000000 14 H 3.398520 4.288585 2.477582 0.000000 15 H 3.874372 4.953216 4.287807 2.482880 0.000000 16 H 3.393600 4.287648 4.934903 4.278748 2.459525 17 H 3.438559 3.844849 5.511101 5.774460 4.516009 18 H 4.321352 4.136842 6.423798 7.392224 6.593788 19 O 2.993751 2.051514 4.415909 6.333211 6.725160 20 C 7.025266 6.173713 8.539624 10.417729 10.436360 21 H 7.732204 6.804739 9.068956 11.090025 11.287345 22 H 7.327134 6.541698 8.935465 10.708519 10.583329 23 H 7.327134 6.541698 8.935465 10.708519 10.583329 24 H 5.510591 4.561392 6.775013 8.808160 9.159431 25 H 5.510591 4.561392 6.775013 8.808160 9.159431 16 17 18 19 20 16 H 0.000000 17 H 2.177266 0.000000 18 H 4.390373 2.241016 0.000000 19 O 5.465326 4.164296 3.284799 0.000000 20 C 8.606528 6.617906 4.486816 4.134097 0.000000 21 H 9.561866 7.628842 5.542014 4.756831 1.092348 22 H 8.656044 6.613706 4.445811 4.563102 1.091451 23 H 8.656044 6.613706 4.445811 4.563102 1.091451 24 H 7.664842 5.975796 4.268118 2.599930 2.173247 25 H 7.664842 5.975796 4.268118 2.599930 2.173247 21 22 23 24 25 21 H 0.000000 22 H 1.770047 0.000000 23 H 1.770047 1.770974 0.000000 24 H 2.511377 3.079338 2.522149 0.000000 25 H 2.511377 2.522149 3.079338 1.762356 0.000000 Stoichiometry C11H12O2 Framework group CS[SG(C11H8O2),X(H4)] Deg. of freedom 45 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 -3.653306 1.425839 0.000000 2 8 0 -2.274355 1.856082 0.000000 3 6 0 -1.341909 0.870280 0.000000 4 6 0 0.000000 1.477110 0.000000 5 6 0 1.230694 0.923797 0.000000 6 6 0 1.782456 -0.431298 0.000000 7 6 0 3.186732 -0.526899 0.000000 8 6 0 3.829267 -1.755393 0.000000 9 6 0 3.079099 -2.927165 0.000000 10 6 0 1.688983 -2.853139 0.000000 11 6 0 1.041372 -1.625258 0.000000 12 1 0 -0.036397 -1.577108 0.000000 13 1 0 1.100086 -3.762871 0.000000 14 1 0 3.574348 -3.891084 0.000000 15 1 0 4.911836 -1.799238 0.000000 16 1 0 3.777060 0.382859 0.000000 17 1 0 2.021482 1.670660 0.000000 18 1 0 -0.035628 2.559734 0.000000 19 8 0 -1.644956 -0.303825 0.000000 20 6 0 -4.521193 2.665690 0.000000 21 1 0 -5.574619 2.376696 0.000000 22 1 0 -4.333171 3.275465 0.885487 23 1 0 -4.333171 3.275465 -0.885487 24 1 0 -3.825251 0.804993 -0.881178 25 1 0 -3.825251 0.804993 0.881178 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8140518 0.3138732 0.2833736 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 325 symmetry adapted cartesian basis functions of A' symmetry. There are 124 symmetry adapted cartesian basis functions of A" symmetry. There are 299 symmetry adapted basis functions of A' symmetry. There are 124 symmetry adapted basis functions of A" symmetry. 423 basis functions, 642 primitive gaussians, 449 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 716.5719875009 Hartrees. NAtoms= 25 NActive= 25 NUniq= 23 SFac= 1.18D+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= 423 RedAO= T EigKep= 1.54D-06 NBF= 299 124 NBsUse= 422 1.00D-06 EigRej= 8.28D-07 NBFU= 298 124 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (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') 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) = -577.017758465 A.U. after 14 cycles NFock= 14 Conv=0.73D-08 -V/T= 2.0041 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 422 NBasis= 423 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 422 NOA= 47 NOB= 47 NVA= 375 NVB= 375 **** Warning!!: The largest alpha MO coefficient is 0.20219756D+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= 25 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FoFJK: IHMeth= 1 ICntrl= 6127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 5.87D-13 3.33D-08 XBig12= 1.59D+02 2.94D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 5.87D-13 3.33D-08 XBig12= 6.32D-01 4.10D-01. 3 vectors produced by pass 2 Test12= 5.87D-13 3.33D-08 XBig12= 3.01D-03 2.53D-02. 3 vectors produced by pass 3 Test12= 5.87D-13 3.33D-08 XBig12= 7.30D-06 1.01D-03. 3 vectors produced by pass 4 Test12= 5.87D-13 3.33D-08 XBig12= 3.26D-08 7.42D-05. 3 vectors produced by pass 5 Test12= 5.87D-13 3.33D-08 XBig12= 1.37D-10 3.88D-06. 3 vectors produced by pass 6 Test12= 5.87D-13 3.33D-08 XBig12= 3.11D-13 1.84D-07. InvSVY: IOpt=1 It= 1 EMax= 8.88D-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 = 118.2059 Anisotropy = 57.2140 XX= 152.7021 YX= 19.3515 ZX= 0.0000 XY= 7.7995 YY= 105.8082 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 96.1074 Eigenvalues: 96.1074 102.1618 156.3486 2 O Isotropic = 91.3727 Anisotropy = 170.8126 XX= 62.8742 YX= -85.6516 ZX= 0.0000 XY= -197.6309 YY= 64.3351 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 146.9089 Eigenvalues: -78.0384 146.9089 205.2478 3 C Isotropic = 10.0869 Anisotropy = 87.8178 XX= -70.0520 YX= 20.5665 ZX= 0.0000 XY= 51.7529 YY= 31.6806 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 68.6321 Eigenvalues: -81.5949 43.2234 68.6321 4 C Isotropic = 60.5047 Anisotropy = 104.8021 XX= 70.0730 YX= -14.3910 ZX= 0.0000 XY= -34.8705 YY= -18.9318 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 130.3727 Eigenvalues: -25.2933 76.4345 130.3727 5 C Isotropic = 28.4199 Anisotropy = 149.7280 XX= -5.3984 YX= -61.6881 ZX= 0.0000 XY= -44.6413 YY= -37.5805 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 128.2385 Eigenvalues: -77.0359 34.0570 128.2385 6 C Isotropic = 41.3669 Anisotropy = 194.9451 XX= -9.4791 YX= 26.0979 ZX= 0.0000 XY= 29.0223 YY= -37.7506 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 171.3303 Eigenvalues: -54.5886 7.3590 171.3303 7 C Isotropic = 42.5231 Anisotropy = 164.8342 XX= 2.9600 YX= -43.8630 ZX= 0.0000 XY= -45.8575 YY= -27.8032 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 152.4126 Eigenvalues: -59.8456 35.0024 152.4126 8 C Isotropic = 50.8783 Anisotropy = 180.1586 XX= -61.0335 YX= 3.6187 ZX= 0.0000 XY= 5.0718 YY= 42.6843 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 170.9840 Eigenvalues: -61.2153 42.8660 170.9840 9 C Isotropic = 47.1919 Anisotropy = 189.5344 XX= 12.5227 YX= 39.3296 ZX= 0.0000 XY= 39.3888 YY= -44.4951 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 173.5482 Eigenvalues: -64.5857 32.6132 173.5482 10 C Isotropic = 49.4504 Anisotropy = 185.9047 XX= 8.4725 YX= -45.5004 ZX= 0.0000 XY= -48.6186 YY= -33.5082 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 173.3869 Eigenvalues: -64.0463 39.0107 173.3869 11 C Isotropic = 43.4862 Anisotropy = 195.5009 XX= -53.9501 YX= 3.7768 ZX= 0.0000 XY= 0.3207 YY= 10.5885 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 173.8201 Eigenvalues: -54.0151 10.6535 173.8201 12 H Isotropic = 21.4384 Anisotropy = 10.5374 XX= 22.8373 YX= -4.0672 ZX= 0.0000 XY= -2.4910 YY= 26.5521 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 14.9257 Eigenvalues: 14.9257 20.9261 28.4633 13 H Isotropic = 24.1997 Anisotropy = 6.1151 XX= 26.7572 YX= -2.2924 ZX= 0.0000 XY= -2.1775 YY= 24.9885 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 20.8534 Eigenvalues: 20.8534 23.4693 28.2764 14 H Isotropic = 24.2810 Anisotropy = 5.1670 XX= 26.9387 YX= 1.5328 ZX= 0.0000 XY= 1.6590 YY= 24.4892 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 21.4151 Eigenvalues: 21.4151 23.7022 27.7257 15 H Isotropic = 24.3509 Anisotropy = 5.3214 XX= 23.9437 YX= -0.0295 ZX= 0.0000 XY= 0.0477 YY= 27.8985 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 21.2104 Eigenvalues: 21.2104 23.9437 27.8985 16 H Isotropic = 24.3541 Anisotropy = 7.2121 XX= 27.0802 YX= -2.5724 ZX= 0.0000 XY= -3.4380 YY= 24.8242 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 21.1578 Eigenvalues: 21.1578 22.7423 29.1621 17 H Isotropic = 24.9808 Anisotropy = 9.0490 XX= 28.1383 YX= -4.5570 ZX= 0.0000 XY= -3.2787 YY= 25.6748 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 21.1294 Eigenvalues: 21.1294 22.7996 31.0135 18 H Isotropic = 25.8916 Anisotropy = 8.5455 XX= 31.4848 YX= -0.3518 ZX= 0.0000 XY= -1.3794 YY= 24.3716 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 21.8185 Eigenvalues: 21.8185 24.2678 31.5886 19 O Isotropic = -84.0197 Anisotropy = 560.6307 XX= -220.7754 YX= -51.4350 ZX= 0.0000 XY= -0.1370 YY= -321.0177 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 289.7341 Eigenvalues: -327.2618 -214.5313 289.7341 20 C Isotropic = 168.1924 Anisotropy = 22.8403 XX= 174.0499 YX= -4.7483 ZX= 0.0000 XY= -12.1743 YY= 175.7780 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 154.7492 Eigenvalues: 154.7492 166.4087 183.4193 21 H Isotropic = 30.8092 Anisotropy = 9.3082 XX= 37.0134 YX= 0.1753 ZX= 0.0000 XY= -0.3853 YY= 28.4699 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 26.9442 Eigenvalues: 26.9442 28.4686 37.0146 22 H Isotropic = 30.5530 Anisotropy = 7.8135 XX= 28.4946 YX= -1.4741 ZX= -0.0412 XY= -0.7792 YY= 31.6724 ZY= 4.3074 XZ= -0.1391 YZ= 3.8407 ZZ= 31.4921 Eigenvalues: 27.1051 28.7920 35.7620 23 H Isotropic = 30.5530 Anisotropy = 7.8135 XX= 28.4946 YX= -1.4741 ZX= 0.0412 XY= -0.7792 YY= 31.6724 ZY= -4.3074 XZ= 0.1391 YZ= -3.8407 ZZ= 31.4921 Eigenvalues: 27.1051 28.7920 35.7620 24 H Isotropic = 27.7717 Anisotropy = 5.1029 XX= 29.3715 YX= 0.6488 ZX= 2.3723 XY= -0.7408 YY= 28.0026 ZY= 2.9848 XZ= 2.0004 YZ= 2.8466 ZZ= 25.9410 Eigenvalues: 23.3165 28.8249 31.1736 25 H Isotropic = 27.7717 Anisotropy = 5.1029 XX= 29.3715 YX= 0.6488 ZX= -2.3723 XY= -0.7408 YY= 28.0026 ZY= -2.9848 XZ= -2.0004 YZ= -2.8466 ZZ= 25.9410 Eigenvalues: 23.3165 28.8249 31.1736 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") 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.16654 -19.11016 -10.30225 -10.22859 -10.20384 Alpha occ. eigenvalues -- -10.19343 -10.18717 -10.18407 -10.18292 -10.18028 Alpha occ. eigenvalues -- -10.17734 -10.17271 -10.17036 -1.10643 -1.01968 Alpha occ. eigenvalues -- -0.87074 -0.81348 -0.78305 -0.75572 -0.74733 Alpha occ. eigenvalues -- -0.67789 -0.63136 -0.61405 -0.59349 -0.55639 Alpha occ. eigenvalues -- -0.53410 -0.50319 -0.49701 -0.48078 -0.47106 Alpha occ. eigenvalues -- -0.45431 -0.43347 -0.43016 -0.42179 -0.41747 Alpha occ. eigenvalues -- -0.40013 -0.38947 -0.38637 -0.36910 -0.36103 Alpha occ. eigenvalues -- -0.35945 -0.34640 -0.31437 -0.30850 -0.27920 Alpha occ. eigenvalues -- -0.26311 -0.24397 Alpha virt. eigenvalues -- -0.07598 -0.01902 -0.00021 0.00088 0.00769 Alpha virt. eigenvalues -- 0.01391 0.02682 0.03138 0.03954 0.04142 Alpha virt. eigenvalues -- 0.04622 0.05520 0.05574 0.06506 0.07128 Alpha virt. eigenvalues -- 0.07217 0.07584 0.08097 0.08249 0.09385 Alpha virt. eigenvalues -- 0.10046 0.10052 0.10226 0.11663 0.12357 Alpha virt. eigenvalues -- 0.12374 0.13294 0.13842 0.14096 0.14202 Alpha virt. eigenvalues -- 0.14853 0.15704 0.15885 0.16365 0.16697 Alpha virt. eigenvalues -- 0.17146 0.17773 0.17887 0.18669 0.19318 Alpha virt. eigenvalues -- 0.19634 0.20007 0.20549 0.20604 0.20903 Alpha virt. eigenvalues -- 0.21301 0.21452 0.22100 0.22763 0.23027 Alpha virt. eigenvalues -- 0.23329 0.23769 0.24106 0.25200 0.25649 Alpha virt. eigenvalues -- 0.25974 0.26793 0.27579 0.27958 0.28391 Alpha virt. eigenvalues -- 0.28700 0.29464 0.30223 0.30684 0.31272 Alpha virt. eigenvalues -- 0.31381 0.32371 0.33048 0.33431 0.34843 Alpha virt. eigenvalues -- 0.35711 0.36504 0.37291 0.38552 0.39600 Alpha virt. eigenvalues -- 0.40161 0.40879 0.43687 0.45642 0.46510 Alpha virt. eigenvalues -- 0.47397 0.48315 0.48661 0.49435 0.51133 Alpha virt. eigenvalues -- 0.51191 0.51446 0.51924 0.52543 0.53152 Alpha virt. eigenvalues -- 0.53173 0.54466 0.54521 0.55125 0.55226 Alpha virt. eigenvalues -- 0.55957 0.57250 0.57400 0.57631 0.59670 Alpha virt. eigenvalues -- 0.60052 0.60756 0.61464 0.62334 0.62383 Alpha virt. eigenvalues -- 0.63106 0.63987 0.64015 0.64967 0.66360 Alpha virt. eigenvalues -- 0.66625 0.67507 0.68015 0.68953 0.69214 Alpha virt. eigenvalues -- 0.69928 0.71127 0.71609 0.72268 0.73197 Alpha virt. eigenvalues -- 0.75050 0.75102 0.76856 0.78333 0.78970 Alpha virt. eigenvalues -- 0.79216 0.79702 0.80251 0.81369 0.81939 Alpha virt. eigenvalues -- 0.83211 0.83286 0.83580 0.85004 0.86605 Alpha virt. eigenvalues -- 0.86664 0.87661 0.88224 0.90138 0.90365 Alpha virt. eigenvalues -- 0.91589 0.92761 0.93042 0.94593 0.96312 Alpha virt. eigenvalues -- 0.99479 1.00505 1.02235 1.03934 1.05374 Alpha virt. eigenvalues -- 1.07280 1.08280 1.10554 1.11418 1.11459 Alpha virt. eigenvalues -- 1.13316 1.14528 1.15324 1.15488 1.17348 Alpha virt. eigenvalues -- 1.17495 1.19074 1.20277 1.20947 1.21960 Alpha virt. eigenvalues -- 1.22420 1.23841 1.23851 1.25194 1.26239 Alpha virt. eigenvalues -- 1.27764 1.29827 1.32427 1.32466 1.33788 Alpha virt. eigenvalues -- 1.34253 1.36447 1.37548 1.39847 1.40891 Alpha virt. eigenvalues -- 1.44171 1.44226 1.45097 1.47477 1.48493 Alpha virt. eigenvalues -- 1.50589 1.53500 1.54521 1.55624 1.56800 Alpha virt. eigenvalues -- 1.59123 1.59243 1.60070 1.60713 1.62920 Alpha virt. eigenvalues -- 1.64514 1.67443 1.69347 1.70625 1.71521 Alpha virt. eigenvalues -- 1.72776 1.75823 1.75891 1.77660 1.78711 Alpha virt. eigenvalues -- 1.81762 1.84137 1.85611 1.88791 1.90145 Alpha virt. eigenvalues -- 1.92183 1.93847 1.98437 2.00199 2.02093 Alpha virt. eigenvalues -- 2.04684 2.09631 2.13285 2.13506 2.18201 Alpha virt. eigenvalues -- 2.18700 2.20250 2.21368 2.22744 2.23889 Alpha virt. eigenvalues -- 2.25734 2.29924 2.31066 2.33821 2.35466 Alpha virt. eigenvalues -- 2.36948 2.38539 2.39527 2.46412 2.48663 Alpha virt. eigenvalues -- 2.48994 2.56578 2.58293 2.61483 2.63690 Alpha virt. eigenvalues -- 2.64596 2.66231 2.66823 2.68835 2.69939 Alpha virt. eigenvalues -- 2.70978 2.72220 2.73095 2.73393 2.75246 Alpha virt. eigenvalues -- 2.75552 2.76676 2.79933 2.81011 2.82512 Alpha virt. eigenvalues -- 2.83705 2.84317 2.86281 2.87077 2.90249 Alpha virt. eigenvalues -- 2.91769 2.92690 2.95660 2.97015 2.98323 Alpha virt. eigenvalues -- 3.05982 3.06939 3.10063 3.12714 3.12730 Alpha virt. eigenvalues -- 3.13644 3.16227 3.19195 3.19901 3.20437 Alpha virt. eigenvalues -- 3.22808 3.23907 3.26444 3.28230 3.28933 Alpha virt. eigenvalues -- 3.29493 3.30739 3.31346 3.32868 3.33869 Alpha virt. eigenvalues -- 3.34973 3.35788 3.36932 3.39136 3.39504 Alpha virt. eigenvalues -- 3.41078 3.42756 3.43020 3.44590 3.47373 Alpha virt. eigenvalues -- 3.48619 3.49678 3.50719 3.53320 3.54396 Alpha virt. eigenvalues -- 3.55707 3.57042 3.58210 3.58912 3.59236 Alpha virt. eigenvalues -- 3.60139 3.60527 3.62393 3.63086 3.64114 Alpha virt. eigenvalues -- 3.66506 3.69167 3.69189 3.73380 3.74139 Alpha virt. eigenvalues -- 3.75204 3.76344 3.76369 3.77085 3.81282 Alpha virt. eigenvalues -- 3.82873 3.85999 3.88053 3.89121 3.93536 Alpha virt. eigenvalues -- 3.94948 3.96271 3.97389 4.01680 4.07149 Alpha virt. eigenvalues -- 4.10277 4.12019 4.14442 4.20287 4.22723 Alpha virt. eigenvalues -- 4.22731 4.25023 4.44225 4.50398 4.54074 Alpha virt. eigenvalues -- 4.57959 4.66218 4.77177 4.82206 5.01056 Alpha virt. eigenvalues -- 5.05238 5.07310 5.29485 5.36450 5.44664 Alpha virt. eigenvalues -- 5.82316 6.12908 6.77769 6.94696 6.95026 Alpha virt. eigenvalues -- 7.00480 7.06762 7.12371 7.24764 7.27189 Alpha virt. eigenvalues -- 7.47482 7.51409 23.68514 23.86693 23.92791 Alpha virt. eigenvalues -- 23.99483 24.01859 24.04682 24.08397 24.11671 Alpha virt. eigenvalues -- 24.15070 24.18124 24.26680 50.01649 50.04237 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.215995 0.109271 -0.039681 -0.154593 -0.030017 -0.015439 2 O 0.109271 8.366047 0.139774 -0.035097 -0.000729 0.013952 3 C -0.039681 0.139774 6.063094 -0.109717 0.102375 -0.956995 4 C -0.154593 -0.035097 -0.109717 5.895847 0.430140 0.017960 5 C -0.030017 -0.000729 0.102375 0.430140 7.842612 -1.947968 6 C -0.015439 0.013952 -0.956995 0.017960 -1.947968 8.410413 7 C -0.002924 -0.004366 -0.108350 -0.563091 0.209269 -0.704262 8 C -0.000761 -0.000410 0.010417 0.087061 -0.110142 0.045991 9 C 0.000131 -0.000264 -0.022356 -0.060656 -0.273158 -0.555282 10 C 0.001148 -0.000452 0.085898 0.273679 0.957592 0.093759 11 C -0.011153 -0.001879 0.053576 0.017744 -1.242630 0.491903 12 H -0.000851 0.000715 -0.008970 -0.006799 -0.011743 -0.004651 13 H 0.000002 -0.000001 0.000653 0.000974 0.000845 0.034687 14 H 0.000001 0.000000 0.000106 -0.000038 0.002492 0.002870 15 H 0.000000 0.000000 -0.000181 -0.000452 -0.001558 0.019945 16 H 0.000010 0.000009 0.000340 -0.000637 0.019543 -0.112087 17 H -0.000123 -0.000965 0.020735 -0.026163 0.457235 -0.178301 18 H 0.005730 0.010884 -0.051536 0.401921 -0.053785 0.020456 19 O -0.062476 -0.072395 0.318572 0.095181 0.044193 -0.050194 20 C 0.048234 -0.045893 0.112663 -0.039729 0.000630 -0.008613 21 H -0.058895 0.011458 0.004760 0.001258 0.000167 0.000191 22 H -0.026690 -0.001006 -0.008785 0.002137 -0.000078 0.000147 23 H -0.026690 -0.001006 -0.008785 0.002137 -0.000078 0.000147 24 H 0.436654 -0.034967 -0.029094 0.018994 -0.000906 0.002701 25 H 0.436654 -0.034967 -0.029094 0.018994 -0.000906 0.002701 7 8 9 10 11 12 1 C -0.002924 -0.000761 0.000131 0.001148 -0.011153 -0.000851 2 O -0.004366 -0.000410 -0.000264 -0.000452 -0.001879 0.000715 3 C -0.108350 0.010417 -0.022356 0.085898 0.053576 -0.008970 4 C -0.563091 0.087061 -0.060656 0.273679 0.017744 -0.006799 5 C 0.209269 -0.110142 -0.273158 0.957592 -1.242630 -0.011743 6 C -0.704262 0.045991 -0.555282 0.093759 0.491903 -0.004651 7 C 7.539464 0.044883 0.518592 -1.583699 0.347554 0.039381 8 C 0.044883 5.512525 0.278883 0.436082 -0.417576 -0.010747 9 C 0.518592 0.278883 5.506041 -0.724741 1.103966 0.022506 10 C -1.583699 0.436082 -0.724741 9.935815 -3.544193 -0.148813 11 C 0.347554 -0.417576 1.103966 -3.544193 9.478068 0.453370 12 H 0.039381 -0.010747 0.022506 -0.148813 0.453370 0.508452 13 H -0.011213 0.029081 -0.086728 0.482785 -0.113409 -0.004415 14 H 0.019452 -0.071560 0.424853 -0.048219 0.005649 -0.000328 15 H -0.022313 0.393392 -0.062781 0.015303 -0.003661 0.000102 16 H 0.434391 -0.027851 0.021233 -0.001601 -0.008027 -0.000420 17 H 0.060083 0.019618 0.000885 -0.007981 -0.034577 -0.000132 18 H 0.005049 -0.000318 -0.000003 0.002409 -0.002465 -0.000254 19 O -0.022261 -0.000207 -0.009338 0.114095 -0.126962 0.007927 20 C -0.001178 -0.000040 0.000044 0.001675 0.008827 -0.000294 21 H 0.000009 0.000000 0.000000 -0.000025 -0.000144 0.000000 22 H -0.000019 0.000000 0.000001 0.000004 0.000052 0.000000 23 H -0.000019 0.000000 0.000001 0.000004 0.000052 0.000000 24 H -0.000216 -0.000023 0.000077 -0.000288 0.000213 -0.000089 25 H -0.000216 -0.000023 0.000077 -0.000288 0.000213 -0.000089 13 14 15 16 17 18 1 C 0.000002 0.000001 0.000000 0.000010 -0.000123 0.005730 2 O -0.000001 0.000000 0.000000 0.000009 -0.000965 0.010884 3 C 0.000653 0.000106 -0.000181 0.000340 0.020735 -0.051536 4 C 0.000974 -0.000038 -0.000452 -0.000637 -0.026163 0.401921 5 C 0.000845 0.002492 -0.001558 0.019543 0.457235 -0.053785 6 C 0.034687 0.002870 0.019945 -0.112087 -0.178301 0.020456 7 C -0.011213 0.019452 -0.022313 0.434391 0.060083 0.005049 8 C 0.029081 -0.071560 0.393392 -0.027851 0.019618 -0.000318 9 C -0.086728 0.424853 -0.062781 0.021233 0.000885 -0.000003 10 C 0.482785 -0.048219 0.015303 -0.001601 -0.007981 0.002409 11 C -0.113409 0.005649 -0.003661 -0.008027 -0.034577 -0.002465 12 H -0.004415 -0.000328 0.000102 -0.000420 -0.000132 -0.000254 13 H 0.584361 -0.005605 -0.000427 0.000099 0.000031 -0.000001 14 H -0.005605 0.588911 -0.005600 -0.000411 -0.000004 0.000000 15 H -0.000427 -0.005600 0.589811 -0.006503 -0.000088 -0.000001 16 H 0.000099 -0.000411 -0.006503 0.587569 0.008394 -0.000117 17 H 0.000031 -0.000004 -0.000088 0.008394 0.608797 -0.015371 18 H -0.000001 0.000000 -0.000001 -0.000117 -0.015371 0.576148 19 O -0.000091 0.000008 -0.000002 0.000046 -0.000244 0.004508 20 C -0.000001 0.000000 0.000000 -0.000002 -0.000001 -0.003121 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000003 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000006 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000006 24 H 0.000000 0.000000 0.000000 0.000000 -0.000001 0.000019 25 H 0.000000 0.000000 0.000000 0.000000 -0.000001 0.000019 19 20 21 22 23 24 1 C -0.062476 0.048234 -0.058895 -0.026690 -0.026690 0.436654 2 O -0.072395 -0.045893 0.011458 -0.001006 -0.001006 -0.034967 3 C 0.318572 0.112663 0.004760 -0.008785 -0.008785 -0.029094 4 C 0.095181 -0.039729 0.001258 0.002137 0.002137 0.018994 5 C 0.044193 0.000630 0.000167 -0.000078 -0.000078 -0.000906 6 C -0.050194 -0.008613 0.000191 0.000147 0.000147 0.002701 7 C -0.022261 -0.001178 0.000009 -0.000019 -0.000019 -0.000216 8 C -0.000207 -0.000040 0.000000 0.000000 0.000000 -0.000023 9 C -0.009338 0.000044 0.000000 0.000001 0.000001 0.000077 10 C 0.114095 0.001675 -0.000025 0.000004 0.000004 -0.000288 11 C -0.126962 0.008827 -0.000144 0.000052 0.000052 0.000213 12 H 0.007927 -0.000294 0.000000 0.000000 0.000000 -0.000089 13 H -0.000091 -0.000001 0.000000 0.000000 0.000000 0.000000 14 H 0.000008 0.000000 0.000000 0.000000 0.000000 0.000000 15 H -0.000002 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000046 -0.000002 0.000000 0.000000 0.000000 0.000000 17 H -0.000244 -0.000001 0.000000 0.000000 0.000000 -0.000001 18 H 0.004508 -0.003121 -0.000003 0.000006 0.000006 0.000019 19 O 8.241866 0.008070 0.000426 -0.000338 -0.000338 -0.004469 20 C 0.008070 5.249126 0.418899 0.412665 0.412665 -0.038307 21 H 0.000426 0.418899 0.555760 -0.027235 -0.027235 -0.003234 22 H -0.000338 0.412665 -0.027235 0.557992 -0.032187 0.006931 23 H -0.000338 0.412665 -0.027235 -0.032187 0.557992 -0.007593 24 H -0.004469 -0.038307 -0.003234 0.006931 -0.007593 0.568343 25 H -0.004469 -0.038307 -0.003234 -0.007593 0.006931 -0.043215 25 1 C 0.436654 2 O -0.034967 3 C -0.029094 4 C 0.018994 5 C -0.000906 6 C 0.002701 7 C -0.000216 8 C -0.000023 9 C 0.000077 10 C -0.000288 11 C 0.000213 12 H -0.000089 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H -0.000001 18 H 0.000019 19 O -0.004469 20 C -0.038307 21 H -0.003234 22 H -0.007593 23 H 0.006931 24 H -0.043215 25 H 0.568343 Mulliken charges: 1 1 C 0.176464 2 O -0.417713 3 C 0.460579 4 C -0.267055 5 C -0.393395 6 C 1.375969 7 C -0.193998 8 C -0.218273 9 C -0.081981 10 C -0.339946 11 C -0.454510 12 H 0.166142 13 H 0.088371 14 H 0.087422 15 H 0.085015 16 H 0.086024 17 H 0.088173 18 H 0.099819 19 O -0.481108 20 C -0.498010 21 H 0.127078 22 H 0.123997 23 H 0.123997 24 H 0.128470 25 H 0.128470 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.433404 2 O -0.417713 3 C 0.460579 4 C -0.167235 5 C -0.305222 6 C 1.375969 7 C -0.107974 8 C -0.133258 9 C 0.005441 10 C -0.251576 11 C -0.288368 19 O -0.481108 20 C -0.122938 Electronic spatial extent (au): = 3758.7544 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3833 Y= 0.9297 Z= 0.0000 Tot= 1.0056 Quadrupole moment (field-independent basis, Debye-Ang): XX= -62.6262 YY= -71.5837 ZZ= -80.8319 XY= -4.5299 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 9.0544 YY= 0.0969 ZZ= -9.1513 XY= -4.5299 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -33.9705 YYY= -12.6546 ZZZ= 0.0000 XYY= 5.3854 XXY= 13.4937 XXZ= 0.0000 XZZ= -20.2885 YZZ= 9.2887 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3075.2485 YYYY= -1531.6411 ZZZZ= -104.6624 XXXY= 742.6483 XXXZ= 0.0000 YYYX= 819.8940 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -781.4960 XXZZ= -619.4064 YYZZ= -308.0648 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 301.9927 N-N= 7.165719875009D+02 E-N=-2.777851788969D+03 KE= 5.746448981717D+02 Symmetry A' KE= 5.536372500328D+02 Symmetry A" KE= 2.100764813891D+01 1\1\GINC-COMPUTE-0-15\SP\RB3LYP\6-311+G(2d,p)\C11H12O2\ZDANOVSKAIA\24- May-2017\0\\#N B3LYP/6-311+G(2d,p) NMR Geom=Connectivity\\cis-Ethyl ci nnamate\\0,1\C\O,1,1.444511994\C,2,1.356930774,1,116.0784194\C,3,1.472 739764,2,109.0735832,1,180.,0\C,4,1.349356512,3,131.4584409,2,180.,0\C ,5,1.46312124,4,136.3633794,3,0.,0\C,6,1.407526424,5,116.049569,4,180. ,0\C,7,1.386379722,6,121.5053637,5,180.,0\C,8,1.391330891,7,119.761880 9,6,0.,0\C,9,1.392085609,8,119.5791398,7,0.,0\C,6,1.405256552,7,117.93 30317,8,0.,0\H,11,1.078844029,6,119.2696093,7,180.,0\H,10,1.083702906, 11,119.2756644,6,180.,0\H,9,1.083702639,8,120.1791362,7,180.,0\H,8,1.0 83456517,9,120.3080946,10,180.,0\H,7,1.084503004,8,119.4103173,9,180., 0\H,5,1.087726989,6,111.2087488,7,0.,0\H,4,1.083210081,5,116.0932743,6 ,180.,0\O,3,1.212584032,4,128.8058281,5,0.,0\C,1,1.51342603,2,107.6634 39,3,180.,0\H,20,1.09234787,1,109.6508077,2,180.,0\H,20,1.091450892,1, 111.0328959,2,-60.3663477,0\H,20,1.091450892,1,111.0328959,2,60.366347 7,0\H,1,1.091553712,2,108.6496701,3,-58.43064347,0\H,1,1.091553712,2,1 08.6496701,3,58.43064347,0\\Version=EM64L-G09RevD.01\State=1-A'\HF=-57 7.0177585\RMSD=7.350e-09\Dipole=-0.3042451,0.,0.2529034\Quadrupole=2.5 780054,-6.8037848,4.2257794,0.,4.6638361,0.\PG=CS [SG(C11H8O2),X(H4)]\ \@ THERE'S SMALL CHOICE IN A BOWL OF ROTTEN APPLES. SHAKESPEARE Job cpu time: 0 days 0 hours 40 minutes 50.8 seconds. File lengths (MBytes): RWF= 104 Int= 0 D2E= 0 Chk= 11 Scr= 1 Normal termination of Gaussian 09 at Wed May 24 10:28:11 2017.