Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/124506/Gau-16740.inp" -scrdir="/scratch/webmo-13362/124506/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 16741. 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 22-May-2017 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. -------------------------------------------- #N M062X/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=-55/1,2,8,3; 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; ------------ Acetophenone ------------ 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 3 B7 4 A6 5 D5 0 H 8 B8 3 A7 4 D6 0 H 7 B9 8 A8 3 D7 0 H 6 B10 5 A9 4 D8 0 H 5 B11 6 A10 7 D9 0 H 4 B12 5 A11 6 D10 0 O 2 B13 3 A12 4 D11 0 H 1 B14 2 A13 3 D12 0 H 1 B15 2 A14 3 D13 0 H 1 B16 2 A15 3 D14 0 Variables: B1 1.5106 B2 1.49984 B3 1.39421 B4 1.38443 B5 1.39106 B6 1.38776 B7 1.39273 B8 1.08288 B9 1.08263 B10 1.08311 B11 1.08281 B12 1.08268 B13 1.20792 B14 1.08661 B15 1.09177 B16 1.09177 A1 118.58609 A2 118.28013 A3 120.25467 A4 119.99951 A5 120.08138 A6 119.49826 A7 120.3345 A8 119.92122 A9 120.01066 A10 119.97412 A11 121.37931 A12 120.49885 A13 108.68221 A14 110.45414 A15 110.45414 D1 180. D2 180. D3 0. D4 0. D5 0. D6 180. D7 180. D8 180. D9 180. D10 180. D11 0. D12 180. D13 -59.51146 D14 59.51146 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 1.510600 3 6 0 1.317004 0.000000 2.228239 4 6 0 1.309559 0.000000 3.622432 5 6 0 2.501680 0.000000 4.326346 6 6 0 3.713115 0.000000 3.642626 7 6 0 3.728653 0.000000 2.254953 8 6 0 2.532837 0.000000 1.548948 9 1 0 2.554423 0.000000 0.466287 10 1 0 4.670724 0.000000 1.721492 11 1 0 4.645879 0.000000 4.193152 12 1 0 2.491583 0.000000 5.409111 13 1 0 0.354141 0.000000 4.131722 14 8 0 -1.036313 0.000000 2.131190 15 1 0 -1.029352 0.000000 -0.348060 16 1 0 0.519003 0.881496 -0.381527 17 1 0 0.519003 -0.881496 -0.381527 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510600 0.000000 3 C 2.588349 1.499835 0.000000 4 C 3.851877 2.484910 1.394213 0.000000 5 C 4.997566 3.766540 2.409462 1.384430 0.000000 6 C 5.201534 4.281677 2.782416 2.403641 1.391060 7 C 4.357485 3.802225 2.411797 2.778852 2.407515 8 C 2.968922 2.533127 1.392726 2.407435 2.777572 9 H 2.596632 2.759649 2.153063 3.392777 3.860419 10 H 4.977871 4.675483 3.391789 3.861478 3.389693 11 H 6.258332 5.364726 3.865526 3.384783 2.148332 12 H 5.955373 4.626703 3.390809 2.142289 1.082813 13 H 4.146872 2.644938 2.133156 1.082682 2.156340 14 O 2.369792 1.207922 2.355317 2.779733 4.163664 15 H 1.086605 2.124660 3.484638 4.608179 5.858178 16 H 1.091770 2.150941 2.867878 4.175369 5.183832 17 H 1.091770 2.150941 2.867878 4.175369 5.183832 6 7 8 9 10 6 C 0.000000 7 C 1.387760 0.000000 8 C 2.403445 1.388676 0.000000 9 H 3.381080 2.139660 1.082876 0.000000 10 H 2.146572 1.082626 2.144839 2.460543 0.000000 11 H 1.083110 2.144276 3.384784 4.273607 2.471785 12 H 2.147699 3.388076 3.860384 4.943224 4.283363 13 H 3.394396 3.861295 3.378970 4.275120 4.943895 14 O 4.984125 4.766573 3.616328 3.957939 5.721724 15 H 6.198110 5.423494 4.035818 3.675132 6.064150 16 H 5.212792 4.246165 2.925627 2.374606 4.736720 17 H 5.212792 4.246165 2.925627 2.374606 4.736720 11 12 13 14 15 11 H 0.000000 12 H 2.473772 0.000000 13 H 4.292178 2.490057 0.000000 14 O 6.044749 4.815684 2.436286 0.000000 15 H 7.268484 6.748482 4.688550 2.479260 0.000000 16 H 6.223812 6.180583 4.601482 3.083795 1.782010 17 H 6.223812 6.180583 4.601482 3.083795 1.782010 16 17 16 H 0.000000 17 H 1.762992 0.000000 Stoichiometry C8H8O Framework group CS[SG(C8H6O),X(H2)] Deg. of freedom 30 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 1.724501 2.139462 0.000000 2 6 0 0.284898 1.681797 0.000000 3 6 0 0.000000 0.209269 0.000000 4 6 0 -1.330922 -0.206034 0.000000 5 6 0 -1.640576 -1.555390 0.000000 6 6 0 -0.621963 -2.502742 0.000000 7 6 0 0.705197 -2.097127 0.000000 8 6 0 1.015725 -0.743615 0.000000 9 1 0 2.054041 -0.436174 0.000000 10 1 0 1.499005 -2.833298 0.000000 11 1 0 -0.864015 -3.558459 0.000000 12 1 0 -2.675511 -1.873812 0.000000 13 1 0 -2.105738 0.550181 0.000000 14 8 0 -0.620495 2.481383 0.000000 15 1 0 1.744340 3.225886 0.000000 16 1 0 2.245338 1.760443 0.881496 17 1 0 2.245338 1.760443 -0.881496 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7205723 1.2257448 0.9272927 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 225 symmetry adapted cartesian basis functions of A' symmetry. There are 84 symmetry adapted cartesian basis functions of A" symmetry. There are 207 symmetry adapted basis functions of A' symmetry. There are 84 symmetry adapted basis functions of A" symmetry. 291 basis functions, 442 primitive gaussians, 309 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 402.8381772864 Hartrees. NAtoms= 17 NActive= 17 NUniq= 16 SFac= 1.13D+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= 291 RedAO= T EigKep= 3.32D-06 NBF= 207 84 NBsUse= 291 1.00D-06 EigRej= -1.00D+00 NBFU= 207 84 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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') 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') 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(RM062X) = -384.841085210 A.U. after 14 cycles NFock= 14 Conv=0.45D-08 -V/T= 2.0038 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 291 NBasis= 291 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 291 NOA= 32 NOB= 32 NVA= 259 NVB= 259 **** Warning!!: The largest alpha MO coefficient is 0.22900502D+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= 17 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= 2.76D-13 3.33D-08 XBig12= 3.90D+01 1.76D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 2.76D-13 3.33D-08 XBig12= 3.59D-01 1.83D-01. 3 vectors produced by pass 2 Test12= 2.76D-13 3.33D-08 XBig12= 5.44D-03 3.65D-02. 3 vectors produced by pass 3 Test12= 2.76D-13 3.33D-08 XBig12= 1.10D-04 2.91D-03. 3 vectors produced by pass 4 Test12= 2.76D-13 3.33D-08 XBig12= 1.21D-06 2.68D-04. 3 vectors produced by pass 5 Test12= 2.76D-13 3.33D-08 XBig12= 1.23D-08 2.57D-05. 3 vectors produced by pass 6 Test12= 2.76D-13 3.33D-08 XBig12= 9.66D-11 2.23D-06. 3 vectors produced by pass 7 Test12= 2.76D-13 3.33D-08 XBig12= 1.30D-12 3.14D-07. 1 vectors produced by pass 8 Test12= 2.76D-13 3.33D-08 XBig12= 1.03D-14 3.49D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 25 with 3 vectors. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 C Isotropic = 157.5523 Anisotropy = 46.8583 XX= 175.6702 YX= 26.3644 ZX= 0.0000 XY= 18.2757 YY= 150.8225 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 146.1641 Eigenvalues: 137.7015 146.1641 188.7911 2 C Isotropic = -30.8283 Anisotropy = 195.2266 XX= -78.3981 YX= -31.3281 ZX= 0.0000 XY= -29.0455 YY= -113.4095 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 99.3228 Eigenvalues: -130.7992 -61.0084 99.3228 3 C Isotropic = 30.3131 Anisotropy = 201.6410 XX= 1.3147 YX= -15.2374 ZX= 0.0000 XY= -10.7898 YY= -75.1159 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 164.7404 Eigenvalues: -77.2709 3.4697 164.7404 4 C Isotropic = 39.4111 Anisotropy = 228.6830 XX= -47.5099 YX= 37.7980 ZX= 0.0000 XY= 49.7432 YY= -26.1234 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 191.8664 Eigenvalues: -81.8745 8.2413 191.8664 5 C Isotropic = 38.3789 Anisotropy = 213.4999 XX= -79.4675 YX= -30.4531 ZX= 0.0000 XY= -30.0055 YY= 13.8921 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 180.7122 Eigenvalues: -88.4008 22.8254 180.7122 6 C Isotropic = 33.7644 Anisotropy = 220.3061 XX= 12.1542 YX= -22.5520 ZX= 0.0000 XY= -25.3920 YY= -91.4963 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 180.6351 Eigenvalues: -96.7719 17.4299 180.6351 7 C Isotropic = 40.9458 Anisotropy = 214.5050 XX= -32.9161 YX= 57.1162 ZX= 0.0000 XY= 55.7316 YY= -28.1957 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 183.9491 Eigenvalues: -87.0292 25.9173 183.9491 8 C Isotropic = 39.0103 Anisotropy = 209.8795 XX= -68.5513 YX= -18.0499 ZX= 0.0000 XY= -37.2868 YY= 6.6522 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 178.9300 Eigenvalues: -77.6339 15.7348 178.9300 9 H Isotropic = 23.2188 Anisotropy = 9.0696 XX= 20.5775 YX= 0.1423 ZX= 0.0000 XY= -1.6252 YY= 29.2019 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 19.8769 Eigenvalues: 19.8769 20.5143 29.2652 10 H Isotropic = 23.5739 Anisotropy = 6.8526 XX= 24.8874 YX= 2.9210 ZX= 0.0000 XY= 2.7687 YY= 25.6558 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 20.1784 Eigenvalues: 20.1784 22.4010 28.1423 11 H Isotropic = 23.6751 Anisotropy = 6.4765 XX= 27.7576 YX= -1.0436 ZX= 0.0000 XY= -1.2844 YY= 22.2330 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 21.0348 Eigenvalues: 21.0348 21.9978 27.9928 12 H Isotropic = 23.7721 Anisotropy = 6.2958 XX= 22.8902 YX= -1.6148 ZX= 0.0000 XY= -1.4359 YY= 27.5113 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 20.9148 Eigenvalues: 20.9148 22.4322 27.9693 13 H Isotropic = 22.5945 Anisotropy = 8.0351 XX= 23.9129 YX= 2.8932 ZX= 0.0000 XY= 3.2967 YY= 25.5794 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 18.2913 Eigenvalues: 18.2913 21.5410 27.9513 14 O Isotropic = -406.6263 Anisotropy = 1149.6135 XX= -771.3433 YX= 274.2878 ZX= 0.0000 XY= 339.5918 YY= -808.3183 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 359.7827 Eigenvalues: -1097.3269 -482.3347 359.7827 15 H Isotropic = 29.6516 Anisotropy = 6.2512 XX= 29.1103 YX= 2.9819 ZX= 0.0000 XY= -1.4075 YY= 33.6875 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 26.1571 Eigenvalues: 26.1571 28.9787 33.8191 16 H Isotropic = 29.2739 Anisotropy = 4.3302 XX= 28.9571 YX= -0.9945 ZX= 2.3449 XY= 1.1832 YY= 30.1281 ZY= 0.0393 XZ= 4.2643 YZ= -0.5879 ZZ= 28.7365 Eigenvalues: 25.5253 30.1357 32.1607 17 H Isotropic = 29.2739 Anisotropy = 4.3302 XX= 28.9571 YX= -0.9945 ZX= -2.3449 XY= 1.1832 YY= 30.1281 ZY= -0.0393 XZ= -4.2643 YZ= 0.5879 ZZ= 28.7365 Eigenvalues: 25.5253 30.1357 32.1607 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") 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.61666 -10.63421 -10.55966 -10.55756 -10.55726 Alpha occ. eigenvalues -- -10.55468 -10.55284 -10.55172 -10.54226 -1.17396 Alpha occ. eigenvalues -- -0.97862 -0.88052 -0.85875 -0.83323 -0.72275 Alpha occ. eigenvalues -- -0.70103 -0.64115 -0.59878 -0.54812 -0.54271 Alpha occ. eigenvalues -- -0.52550 -0.52382 -0.50268 -0.49791 -0.46308 Alpha occ. eigenvalues -- -0.45701 -0.42990 -0.42925 -0.41382 -0.32963 Alpha occ. eigenvalues -- -0.32257 -0.31895 Alpha virt. eigenvalues -- -0.03014 0.00620 0.00824 0.01938 0.02837 Alpha virt. eigenvalues -- 0.04142 0.04657 0.04973 0.05911 0.06399 Alpha virt. eigenvalues -- 0.07092 0.07415 0.07575 0.08882 0.09604 Alpha virt. eigenvalues -- 0.10618 0.10657 0.11609 0.12309 0.14454 Alpha virt. eigenvalues -- 0.14725 0.15426 0.15735 0.16037 0.16634 Alpha virt. eigenvalues -- 0.16792 0.18328 0.19073 0.20112 0.20509 Alpha virt. eigenvalues -- 0.20924 0.21987 0.22300 0.22508 0.23297 Alpha virt. eigenvalues -- 0.23930 0.24047 0.24712 0.25331 0.25793 Alpha virt. eigenvalues -- 0.26332 0.26734 0.27780 0.28879 0.31049 Alpha virt. eigenvalues -- 0.31807 0.32176 0.34550 0.34999 0.35833 Alpha virt. eigenvalues -- 0.36290 0.38911 0.40002 0.43604 0.44456 Alpha virt. eigenvalues -- 0.47443 0.49771 0.49791 0.51764 0.53614 Alpha virt. eigenvalues -- 0.54155 0.55162 0.55186 0.55941 0.55966 Alpha virt. eigenvalues -- 0.57044 0.57924 0.58738 0.59731 0.62042 Alpha virt. eigenvalues -- 0.62801 0.63884 0.64457 0.66083 0.66950 Alpha virt. eigenvalues -- 0.67888 0.67987 0.69345 0.70594 0.71933 Alpha virt. eigenvalues -- 0.72508 0.73240 0.74411 0.76380 0.76639 Alpha virt. eigenvalues -- 0.78692 0.78953 0.80176 0.81784 0.83198 Alpha virt. eigenvalues -- 0.83389 0.83990 0.85859 0.87222 0.87556 Alpha virt. eigenvalues -- 0.88022 0.88317 0.88993 0.90460 0.93991 Alpha virt. eigenvalues -- 0.99902 1.02119 1.03776 1.04175 1.07078 Alpha virt. eigenvalues -- 1.09040 1.11123 1.14446 1.15738 1.17483 Alpha virt. eigenvalues -- 1.18037 1.18993 1.20877 1.20983 1.23868 Alpha virt. eigenvalues -- 1.24321 1.27729 1.29189 1.32452 1.34035 Alpha virt. eigenvalues -- 1.34546 1.35401 1.36516 1.37383 1.37415 Alpha virt. eigenvalues -- 1.38146 1.40264 1.44632 1.49320 1.51232 Alpha virt. eigenvalues -- 1.52288 1.54551 1.58038 1.60418 1.60760 Alpha virt. eigenvalues -- 1.63830 1.67204 1.68091 1.71173 1.73394 Alpha virt. eigenvalues -- 1.75329 1.77721 1.81248 1.83504 1.84969 Alpha virt. eigenvalues -- 1.87411 1.96517 1.97045 2.00733 2.01488 Alpha virt. eigenvalues -- 2.06165 2.08532 2.19146 2.21664 2.26574 Alpha virt. eigenvalues -- 2.26676 2.28176 2.35689 2.38092 2.38558 Alpha virt. eigenvalues -- 2.39385 2.43325 2.51014 2.58841 2.62844 Alpha virt. eigenvalues -- 2.66198 2.66329 2.67777 2.68482 2.71027 Alpha virt. eigenvalues -- 2.74563 2.76630 2.77657 2.78334 2.79405 Alpha virt. eigenvalues -- 2.86289 2.87129 2.89478 2.89740 2.93087 Alpha virt. eigenvalues -- 2.98550 2.98812 3.02176 3.07817 3.08257 Alpha virt. eigenvalues -- 3.12344 3.13324 3.15930 3.17766 3.20345 Alpha virt. eigenvalues -- 3.22064 3.23828 3.27996 3.28906 3.29394 Alpha virt. eigenvalues -- 3.31272 3.32043 3.35469 3.37312 3.37938 Alpha virt. eigenvalues -- 3.38506 3.42319 3.45529 3.48239 3.48369 Alpha virt. eigenvalues -- 3.48757 3.51672 3.55420 3.57092 3.57895 Alpha virt. eigenvalues -- 3.58295 3.59958 3.61884 3.62843 3.63846 Alpha virt. eigenvalues -- 3.67480 3.68857 3.69824 3.74120 3.76623 Alpha virt. eigenvalues -- 3.77281 3.77932 3.83745 3.88880 3.90088 Alpha virt. eigenvalues -- 3.93117 3.93720 3.94653 3.97654 4.04584 Alpha virt. eigenvalues -- 4.07145 4.12341 4.16281 4.21055 4.32117 Alpha virt. eigenvalues -- 4.41235 4.52709 4.58752 4.66648 4.82603 Alpha virt. eigenvalues -- 4.93323 5.19466 5.29888 5.52151 6.15722 Alpha virt. eigenvalues -- 6.83032 6.88469 7.05211 7.23645 7.28795 Alpha virt. eigenvalues -- 23.75112 24.02418 24.07309 24.09277 24.16455 Alpha virt. eigenvalues -- 24.20005 24.24268 24.27073 50.16457 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.897891 -0.398409 0.169791 -0.215198 -0.026192 -0.010366 2 C -0.398409 6.162978 -0.916812 -0.043590 0.043072 0.013504 3 C 0.169791 -0.916812 6.698874 0.169940 -0.135298 -0.344528 4 C -0.215198 -0.043590 0.169940 6.416843 0.170878 0.001053 5 C -0.026192 0.043072 -0.135298 0.170878 5.514492 0.462111 6 C -0.010366 0.013504 -0.344528 0.001053 0.462111 4.996688 7 C -0.039077 0.137799 0.000097 -0.180262 0.181273 0.347313 8 C 0.045308 0.594334 -0.408068 -1.075609 -0.306195 0.309609 9 H -0.003476 0.008806 0.011855 0.014004 0.001536 -0.002042 10 H 0.001082 0.000931 0.019691 0.000477 0.004036 -0.024476 11 H 0.000062 0.001703 0.003874 0.010135 -0.032807 0.384585 12 H 0.000146 0.003728 0.014769 -0.035063 0.387931 -0.030879 13 H 0.001868 -0.005294 -0.010683 0.403366 -0.045305 0.009725 14 O -0.006935 0.258859 -0.033900 0.068243 0.052638 -0.009269 15 H 0.425008 -0.040757 -0.015329 -0.007172 0.001091 -0.000374 16 H 0.386994 -0.014684 0.004891 0.018591 0.000931 -0.000451 17 H 0.386994 -0.014684 0.004891 0.018591 0.000931 -0.000451 7 8 9 10 11 12 1 C -0.039077 0.045308 -0.003476 0.001082 0.000062 0.000146 2 C 0.137799 0.594334 0.008806 0.000931 0.001703 0.003728 3 C 0.000097 -0.408068 0.011855 0.019691 0.003874 0.014769 4 C -0.180262 -1.075609 0.014004 0.000477 0.010135 -0.035063 5 C 0.181273 -0.306195 0.001536 0.004036 -0.032807 0.387931 6 C 0.347313 0.309609 -0.002042 -0.024476 0.384585 -0.030879 7 C 5.800157 -0.210511 -0.012694 0.352425 -0.030383 0.013014 8 C -0.210511 7.666746 0.312876 -0.009011 0.006492 -0.009387 9 H -0.012694 0.312876 0.538784 -0.004494 -0.000311 0.000085 10 H 0.352425 -0.009011 -0.004494 0.537213 -0.004704 -0.000260 11 H -0.030383 0.006492 -0.000311 -0.004704 0.537126 -0.004729 12 H 0.013014 -0.009387 0.000085 -0.000260 -0.004729 0.535196 13 H -0.003411 -0.003783 -0.000282 0.000063 -0.000235 -0.004160 14 O -0.001822 -0.171803 0.000572 0.000016 0.000004 0.000194 15 H 0.006405 0.012982 0.000323 -0.000001 0.000000 0.000000 16 H -0.000246 -0.029522 -0.001592 0.000006 0.000000 0.000000 17 H -0.000246 -0.029522 -0.001592 0.000006 0.000000 0.000000 13 14 15 16 17 1 C 0.001868 -0.006935 0.425008 0.386994 0.386994 2 C -0.005294 0.258859 -0.040757 -0.014684 -0.014684 3 C -0.010683 -0.033900 -0.015329 0.004891 0.004891 4 C 0.403366 0.068243 -0.007172 0.018591 0.018591 5 C -0.045305 0.052638 0.001091 0.000931 0.000931 6 C 0.009725 -0.009269 -0.000374 -0.000451 -0.000451 7 C -0.003411 -0.001822 0.006405 -0.000246 -0.000246 8 C -0.003783 -0.171803 0.012982 -0.029522 -0.029522 9 H -0.000282 0.000572 0.000323 -0.001592 -0.001592 10 H 0.000063 0.000016 -0.000001 0.000006 0.000006 11 H -0.000235 0.000004 0.000000 0.000000 0.000000 12 H -0.004160 0.000194 0.000000 0.000000 0.000000 13 H 0.486834 0.005212 -0.000002 0.000015 0.000015 14 O 0.005212 8.251030 0.001334 0.001929 0.001929 15 H -0.000002 0.001334 0.466269 -0.018196 -0.018196 16 H 0.000015 0.001929 -0.018196 0.510828 -0.034596 17 H 0.000015 0.001929 -0.018196 -0.034596 0.510828 Mulliken charges: 1 1 C -0.615491 2 C 0.208517 3 C 0.765946 4 C 0.264773 5 C -0.275123 6 C -0.101754 7 C -0.359833 8 C -0.694934 9 H 0.137641 10 H 0.127002 11 H 0.129188 12 H 0.129419 13 H 0.166058 14 O -0.418230 15 H 0.186617 16 H 0.175101 17 H 0.175101 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.078671 2 C 0.208517 3 C 0.765946 4 C 0.430831 5 C -0.145705 6 C 0.027435 7 C -0.232831 8 C -0.557293 14 O -0.418230 Electronic spatial extent (au): = 1226.0346 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.8820 Y= -2.4671 Z= 0.0000 Tot= 3.1030 Quadrupole moment (field-independent basis, Debye-Ang): XX= -47.1346 YY= -54.6138 ZZ= -56.0123 XY= 5.5758 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.4523 YY= -2.0269 ZZ= -3.4254 XY= 5.5758 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.6855 YYY= -26.4467 ZZZ= 0.0000 XYY= 11.0888 XXY= -1.2876 XXZ= 0.0000 XZZ= 2.0287 YZZ= 9.7042 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -466.0586 YYYY= -1078.0120 ZZZZ= -69.5141 XXXY= -97.3926 XXXZ= 0.0000 YYYX= -63.6078 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -249.0352 XXZZ= -98.4481 YYZZ= -205.8617 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -35.5885 N-N= 4.028381772864D+02 E-N=-1.701303540978D+03 KE= 3.833963408702D+02 Symmetry A' KE= 3.714938464526D+02 Symmetry A" KE= 1.190249441760D+01 1\1\GINC-COMPUTE-0-2\SP\RM062X\6-311+G(2d,p)\C8H8O1\ZDANOVSKAIA\22-May -2017\0\\#N M062X/6-311+G(2d,p) NMR Geom=Connectivity\\Acetophenone\\0 ,1\C\C,1,1.510599909\C,2,1.499835185,1,118.5860916\C,3,1.394213022,2,1 18.2801265,1,180.,0\C,4,1.384430061,3,120.2546694,2,180.,0\C,5,1.39106 0119,4,119.9995125,3,0.,0\C,6,1.387759775,5,120.0813803,4,0.,0\C,3,1.3 92725814,4,119.4982551,5,0.,0\H,8,1.082876124,3,120.334497,4,180.,0\H, 7,1.08262592,8,119.9212168,3,180.,0\H,6,1.083110131,5,120.0106553,4,18 0.,0\H,5,1.082812847,6,119.9741193,7,180.,0\H,4,1.0826816,5,121.379314 3,6,180.,0\O,2,1.207922211,3,120.4988469,4,0.,0\H,1,1.086605123,2,108. 6822098,3,180.,0\H,1,1.091770499,2,110.4541399,3,-59.51146265,0\H,1,1. 091770499,2,110.4541399,3,59.51146265,0\\Version=EM64L-G09RevD.01\Stat e=1-A'\HF=-384.8410852\RMSD=4.506e-09\Dipole=1.1493567,0.,-0.4115547\Q uadrupole=-3.3903882,-2.5467089,5.9370971,0.,1.7788962,0.\PG=CS [SG(C8 H6O1),X(H2)]\\@ WE LEARN WISDOM FROM FAILURE MUCH MORE THAN FROM SUCCESS. WE DISCOVER WHAT WILL DO BY FINDING OUT WHAT WILL NOT DO... AND HE WHO NEVER MADE A MISTAKE NEVER MADE A DISCOVERY Job cpu time: 0 days 0 hours 17 minutes 2.3 seconds. File lengths (MBytes): RWF= 50 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 09 at Mon May 22 20:02:09 2017.