Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-5066/567448/Gau-23419.inp" -scrdir="/scratch/webmo-5066/567448/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 23420. 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. 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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 26-May-2016 ****************************************** %NProcShared=4 Will use up to 4 processors via shared memory. -------------------------------------- #N M062X/cc-pVTZ NMR Geom=Connectivity -------------------------------------- 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=16,6=1,11=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; ------------------ C8H8O 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 1 A12 3 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 1.50937 B2 1.49869 B3 1.39172 B4 1.38769 B5 1.38685 B6 1.39009 B7 1.39319 B8 1.08131 B9 1.08152 B10 1.0818 B11 1.08134 B12 1.08159 B13 1.20751 B14 1.08533 B15 1.09062 B16 1.09062 A1 118.42628 A2 122.29471 A3 120.27438 A4 119.90617 A5 120.08097 A6 119.46798 A7 118.32969 A8 120.03273 A9 119.90454 A10 120.16104 A11 119.43155 A12 120.9669 A13 108.72968 A14 110.46351 A15 110.46351 D1 0. D2 180. D3 0. D4 0. D5 0. D6 180. D7 180. D8 180. D9 180. D10 180. D11 180. D12 180. D13 -59.43522 D14 59.43522 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 1.509367 3 6 0 1.317989 0.000000 2.222782 4 6 0 2.531911 0.000000 1.542146 5 6 0 3.728241 0.000000 2.245337 6 6 0 3.715159 0.000000 3.632130 7 6 0 2.505769 0.000000 4.317499 8 6 0 1.313394 0.000000 3.615964 9 1 0 0.359901 0.000000 4.125953 10 1 0 2.497506 0.000000 5.398985 11 1 0 4.647794 0.000000 4.180288 12 1 0 4.668270 0.000000 1.710879 13 1 0 2.551071 0.000000 0.460721 14 8 0 -1.035396 0.000000 2.130682 15 1 0 -1.027856 0.000000 -0.348504 16 1 0 0.519596 0.879823 -0.381293 17 1 0 0.519596 -0.879823 -0.381293 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509367 0.000000 3 C 2.584155 1.498685 0.000000 4 C 2.964589 2.532123 1.391715 0.000000 5 C 4.352162 3.800188 2.410357 1.387690 0.000000 6 C 5.195650 4.278847 2.780770 2.401689 1.386854 7 C 4.991962 3.763574 2.408041 2.775477 2.405887 8 C 3.847103 2.482490 1.393189 2.405307 2.776707 9 H 4.141620 2.641222 2.130726 3.375454 3.857775 10 H 5.948662 4.622409 3.388145 3.856992 3.385292 11 H 6.251144 5.360579 3.862568 3.381827 2.142338 12 H 4.971906 4.672617 3.389162 2.143012 1.081342 13 H 2.592341 2.758192 2.150663 1.081595 2.137892 14 O 2.368934 1.207509 2.355187 3.615530 4.765016 15 H 1.085331 2.123245 3.480589 4.030694 5.417422 16 H 1.090620 2.149107 2.862294 2.919437 4.238947 17 H 1.090620 2.149107 2.862294 2.919437 4.238947 6 7 8 9 10 6 C 0.000000 7 C 1.390092 0.000000 8 C 2.401819 1.383441 0.000000 9 H 3.391404 2.154401 1.081314 0.000000 10 H 2.145800 1.081517 2.140393 2.487964 0.000000 11 H 1.081797 2.146415 3.381817 4.288238 2.471631 12 H 2.144673 3.386868 3.858048 4.939091 4.279525 13 H 3.378303 3.857045 3.389307 4.270264 4.938555 14 O 4.982181 4.161974 2.779007 2.434741 4.812817 15 H 6.192062 5.853041 4.604178 4.684723 6.742537 16 H 5.205120 5.176642 4.169204 4.595091 6.172344 17 H 5.205120 5.176642 4.169204 4.595091 6.172344 11 12 13 14 15 11 H 0.000000 12 H 2.469494 0.000000 13 H 4.269827 2.458744 0.000000 14 O 6.041485 5.719094 3.956200 0.000000 15 H 7.261058 6.056971 3.669273 2.479197 0.000000 16 H 6.214831 4.728928 2.368537 3.082548 1.780385 17 H 6.214831 4.728928 2.368537 3.082548 1.780385 16 17 16 H 0.000000 17 H 1.759646 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 1.718618 2.139307 0.000000 2 6 0 0.280282 1.681729 0.000000 3 6 0 0.000000 0.209486 0.000000 4 6 0 1.016616 -0.740967 0.000000 5 6 0 0.709195 -2.094177 0.000000 6 6 0 -0.616301 -2.502129 0.000000 7 6 0 -1.636054 -1.557429 0.000000 8 6 0 -1.329012 -0.208490 0.000000 9 1 0 -2.104061 0.545524 0.000000 10 1 0 -2.669150 -1.877416 0.000000 11 1 0 -0.855926 -3.557053 0.000000 12 1 0 1.503479 -2.827942 0.000000 13 1 0 2.052958 -0.431383 0.000000 14 8 0 -0.625683 2.480043 0.000000 15 1 0 1.739118 3.224444 0.000000 16 1 0 2.239487 1.759755 0.879823 17 1 0 2.239487 1.759755 -0.879823 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7250166 1.2277768 0.9287114 Standard basis: CC-pVTZ (5D, 7F) There are 297 symmetry adapted cartesian basis functions of A' symmetry. There are 138 symmetry adapted cartesian basis functions of A" symmetry. There are 254 symmetry adapted basis functions of A' symmetry. There are 128 symmetry adapted basis functions of A" symmetry. 382 basis functions, 604 primitive gaussians, 435 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 403.1434161719 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= 382 RedAO= T EigKep= 4.46D-05 NBF= 254 128 NBsUse= 382 1.00D-06 EigRej= -1.00D+00 NBFU= 254 128 ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 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') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM062X) = -384.866347071 A.U. after 15 cycles NFock= 15 Conv=0.45D-08 -V/T= 2.0057 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 382 NBasis= 382 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 382 NOA= 32 NOB= 32 NVA= 350 NVB= 350 **** Warning!!: The largest alpha MO coefficient is 0.35419883D+02 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= 3.73D-13 3.33D-08 XBig12= 8.42D+00 6.79D-01. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.73D-13 3.33D-08 XBig12= 7.04D-02 1.13D-01. 3 vectors produced by pass 2 Test12= 3.73D-13 3.33D-08 XBig12= 1.54D-03 1.74D-02. 3 vectors produced by pass 3 Test12= 3.73D-13 3.33D-08 XBig12= 2.23D-05 9.08D-04. 3 vectors produced by pass 4 Test12= 3.73D-13 3.33D-08 XBig12= 2.38D-07 1.28D-04. 3 vectors produced by pass 5 Test12= 3.73D-13 3.33D-08 XBig12= 2.08D-09 1.17D-05. 3 vectors produced by pass 6 Test12= 3.73D-13 3.33D-08 XBig12= 1.99D-11 1.13D-06. 3 vectors produced by pass 7 Test12= 3.73D-13 3.33D-08 XBig12= 2.85D-13 1.49D-07. InvSVY: IOpt=1 It= 1 EMax= 2.22D-16 Solved reduced A of dimension 24 with 3 vectors. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 C Isotropic = 158.5025 Anisotropy = 46.4100 XX= 176.4571 YX= 26.0242 ZX= 0.0000 XY= 17.7599 YY= 152.5346 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 146.5157 Eigenvalues: 139.5492 146.5157 189.4425 2 C Isotropic = -30.5027 Anisotropy = 194.5507 XX= -78.3486 YX= -32.2654 ZX= 0.0000 XY= -29.7017 YY= -112.3572 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 99.1978 Eigenvalues: -130.6958 -60.0099 99.1978 3 C Isotropic = 31.0461 Anisotropy = 200.4759 XX= 2.3569 YX= -14.8304 ZX= 0.0000 XY= -10.7531 YY= -73.9152 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 164.6968 Eigenvalues: -76.0034 4.4450 164.6968 4 C Isotropic = 38.9839 Anisotropy = 209.1358 XX= -67.7299 YX= -17.5599 ZX= 0.0000 XY= -36.5007 YY= 6.2738 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 178.4077 Eigenvalues: -76.5513 15.0952 178.4077 5 C Isotropic = 39.1558 Anisotropy = 209.3385 XX= -33.2771 YX= 56.2732 ZX= 0.0000 XY= 54.9592 YY= -27.9702 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 178.7148 Eigenvalues: -86.3031 25.0558 178.7148 6 C Isotropic = 34.2327 Anisotropy = 221.4003 XX= 11.5555 YX= -21.8576 ZX= 0.0000 XY= -24.7261 YY= -90.6902 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 181.8329 Eigenvalues: -95.7462 16.6114 181.8329 7 C Isotropic = 38.9520 Anisotropy = 215.0601 XX= -78.7107 YX= -30.0225 ZX= 0.0000 XY= -29.7860 YY= 13.2414 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 182.3254 Eigenvalues: -87.5804 22.1111 182.3254 8 C Isotropic = 38.5518 Anisotropy = 226.3941 XX= -47.7721 YX= 37.5126 ZX= 0.0000 XY= 49.8111 YY= -26.0537 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 189.4812 Eigenvalues: -81.9049 8.0791 189.4812 9 H Isotropic = 22.5369 Anisotropy = 7.8091 XX= 23.7177 YX= 2.9566 ZX= 0.0000 XY= 3.2539 YY= 25.3476 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 18.5456 Eigenvalues: 18.5456 21.3222 27.7430 10 H Isotropic = 23.5464 Anisotropy = 6.3799 XX= 22.7443 YX= -1.5772 ZX= 0.0000 XY= -1.3997 YY= 27.3614 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 20.5335 Eigenvalues: 20.5335 22.3061 27.7997 11 H Isotropic = 23.4669 Anisotropy = 6.4986 XX= 27.5786 YX= -1.0087 ZX= 0.0000 XY= -1.2417 YY= 22.0647 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 20.7574 Eigenvalues: 20.7574 21.8440 27.7993 12 H Isotropic = 23.4676 Anisotropy = 6.6881 XX= 24.6724 YX= 2.8940 ZX= 0.0000 XY= 2.7446 YY= 25.4836 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 20.2469 Eigenvalues: 20.2469 22.2296 27.9263 13 H Isotropic = 22.9907 Anisotropy = 9.0549 XX= 20.3800 YX= 0.0819 ZX= 0.0000 XY= -1.5438 YY= 28.9655 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 19.6266 Eigenvalues: 19.6266 20.3182 29.0273 14 O Isotropic = -397.9593 Anisotropy = 1139.2232 XX= -759.0385 YX= 262.5098 ZX= 0.0000 XY= 326.8084 YY= -796.3623 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 361.5228 Eigenvalues: -1072.9499 -482.4509 361.5228 15 H Isotropic = 29.4609 Anisotropy = 6.5683 XX= 28.7738 YX= 3.0187 ZX= 0.0000 XY= -1.3494 YY= 33.7023 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 25.9067 Eigenvalues: 25.9067 28.6363 33.8398 16 H Isotropic = 29.0293 Anisotropy = 4.4523 XX= 28.7458 YX= -1.0254 ZX= 2.3916 XY= 1.1670 YY= 29.9382 ZY= 0.0106 XZ= 4.4287 YZ= -0.5366 ZZ= 28.4039 Eigenvalues: 25.1485 29.9419 31.9975 17 H Isotropic = 29.0293 Anisotropy = 4.4523 XX= 28.7458 YX= -1.0254 ZX= -2.3916 XY= 1.1670 YY= 29.9382 ZY= -0.0106 XZ= -4.4287 YZ= 0.5366 ZZ= 28.4039 Eigenvalues: 25.1485 29.9419 31.9975 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") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (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 -- -19.61576 -10.63297 -10.55907 -10.55696 -10.55691 Alpha occ. eigenvalues -- -10.55422 -10.55237 -10.55122 -10.54211 -1.17225 Alpha occ. eigenvalues -- -0.97793 -0.88009 -0.85799 -0.83299 -0.72183 Alpha occ. eigenvalues -- -0.69999 -0.64007 -0.59784 -0.54673 -0.54093 Alpha occ. eigenvalues -- -0.52427 -0.52341 -0.50107 -0.49591 -0.46207 Alpha occ. eigenvalues -- -0.45725 -0.42969 -0.42718 -0.41159 -0.32856 Alpha occ. eigenvalues -- -0.32279 -0.31912 Alpha virt. eigenvalues -- -0.02645 0.01301 0.06558 0.07484 0.08347 Alpha virt. eigenvalues -- 0.10208 0.11875 0.13817 0.14181 0.14693 Alpha virt. eigenvalues -- 0.15588 0.19650 0.20115 0.24848 0.25261 Alpha virt. eigenvalues -- 0.26159 0.28054 0.29144 0.29798 0.29874 Alpha virt. eigenvalues -- 0.30865 0.31423 0.34530 0.35833 0.36205 Alpha virt. eigenvalues -- 0.38079 0.38569 0.41710 0.42249 0.42323 Alpha virt. eigenvalues -- 0.42850 0.43368 0.43736 0.44850 0.45535 Alpha virt. eigenvalues -- 0.46398 0.47304 0.48876 0.49256 0.49815 Alpha virt. eigenvalues -- 0.50842 0.51515 0.52356 0.52380 0.55320 Alpha virt. eigenvalues -- 0.56430 0.57218 0.58440 0.59699 0.59710 Alpha virt. eigenvalues -- 0.61323 0.64664 0.66614 0.68838 0.69599 Alpha virt. eigenvalues -- 0.70317 0.72057 0.73221 0.75010 0.76617 Alpha virt. eigenvalues -- 0.77506 0.77923 0.79773 0.80965 0.81442 Alpha virt. eigenvalues -- 0.82801 0.83303 0.86733 0.89012 0.89770 Alpha virt. eigenvalues -- 0.92021 0.93024 0.93481 0.94720 0.96218 Alpha virt. eigenvalues -- 0.98061 0.99600 1.00020 1.02181 1.04341 Alpha virt. eigenvalues -- 1.04401 1.06796 1.08237 1.09059 1.10529 Alpha virt. eigenvalues -- 1.11298 1.13772 1.15487 1.16764 1.17215 Alpha virt. eigenvalues -- 1.20438 1.21550 1.22890 1.23476 1.27525 Alpha virt. eigenvalues -- 1.28832 1.29082 1.29128 1.29710 1.32270 Alpha virt. eigenvalues -- 1.33300 1.34537 1.35002 1.38140 1.39509 Alpha virt. eigenvalues -- 1.39582 1.39596 1.41620 1.42769 1.44369 Alpha virt. eigenvalues -- 1.44612 1.46809 1.47787 1.50313 1.54413 Alpha virt. eigenvalues -- 1.55871 1.56532 1.56724 1.57510 1.63670 Alpha virt. eigenvalues -- 1.64555 1.75021 1.78555 1.82469 1.83101 Alpha virt. eigenvalues -- 1.89780 1.95631 1.96855 2.00375 2.03996 Alpha virt. eigenvalues -- 2.04359 2.05215 2.12025 2.13810 2.15646 Alpha virt. eigenvalues -- 2.17203 2.18910 2.21169 2.23413 2.25092 Alpha virt. eigenvalues -- 2.26355 2.29740 2.33144 2.34856 2.36820 Alpha virt. eigenvalues -- 2.40224 2.40396 2.42343 2.42387 2.46215 Alpha virt. eigenvalues -- 2.47273 2.48247 2.51525 2.53196 2.54347 Alpha virt. eigenvalues -- 2.55732 2.57816 2.60508 2.62473 2.64436 Alpha virt. eigenvalues -- 2.65225 2.66402 2.66569 2.67517 2.70817 Alpha virt. eigenvalues -- 2.74175 2.74344 2.74906 2.75421 2.77314 Alpha virt. eigenvalues -- 2.78227 2.80033 2.82004 2.83286 2.86332 Alpha virt. eigenvalues -- 2.86370 2.87394 2.87973 2.91348 2.91785 Alpha virt. eigenvalues -- 2.92483 2.94425 2.95545 2.96934 2.98870 Alpha virt. eigenvalues -- 3.00721 3.01066 3.01231 3.02181 3.03203 Alpha virt. eigenvalues -- 3.05242 3.05784 3.07171 3.07662 3.09641 Alpha virt. eigenvalues -- 3.09737 3.10192 3.12701 3.13239 3.15091 Alpha virt. eigenvalues -- 3.15741 3.16661 3.16899 3.18548 3.20341 Alpha virt. eigenvalues -- 3.23023 3.23304 3.26996 3.27287 3.28695 Alpha virt. eigenvalues -- 3.29997 3.31947 3.33501 3.33940 3.35492 Alpha virt. eigenvalues -- 3.35702 3.36060 3.36572 3.37928 3.41334 Alpha virt. eigenvalues -- 3.42035 3.42934 3.46533 3.49106 3.52711 Alpha virt. eigenvalues -- 3.54199 3.54880 3.55390 3.57239 3.58680 Alpha virt. eigenvalues -- 3.61385 3.64106 3.66224 3.69342 3.69849 Alpha virt. eigenvalues -- 3.72063 3.73154 3.75775 3.76540 3.77252 Alpha virt. eigenvalues -- 3.78046 3.78709 3.79288 3.79818 3.80913 Alpha virt. eigenvalues -- 3.81235 3.83100 3.85367 3.87341 3.89561 Alpha virt. eigenvalues -- 3.90751 3.93363 3.94773 3.96176 3.98075 Alpha virt. eigenvalues -- 3.99814 4.01814 4.02285 4.05044 4.05940 Alpha virt. eigenvalues -- 4.06779 4.08714 4.10037 4.10512 4.14368 Alpha virt. eigenvalues -- 4.14419 4.16698 4.19028 4.20028 4.20079 Alpha virt. eigenvalues -- 4.22837 4.24453 4.26225 4.27530 4.28289 Alpha virt. eigenvalues -- 4.29872 4.30430 4.31937 4.33419 4.35141 Alpha virt. eigenvalues -- 4.35334 4.39120 4.40843 4.47645 4.50063 Alpha virt. eigenvalues -- 4.57183 4.60549 4.62281 4.65223 4.65714 Alpha virt. eigenvalues -- 4.68294 4.72531 4.73757 4.74479 4.77677 Alpha virt. eigenvalues -- 4.79468 4.82561 4.87941 4.88567 4.93565 Alpha virt. eigenvalues -- 4.94349 4.95929 4.99632 5.00012 5.03645 Alpha virt. eigenvalues -- 5.04371 5.08379 5.11371 5.11455 5.13535 Alpha virt. eigenvalues -- 5.14129 5.20598 5.22915 5.25613 5.25971 Alpha virt. eigenvalues -- 5.27016 5.33664 5.34773 5.43787 5.51081 Alpha virt. eigenvalues -- 5.55616 5.59121 5.61117 5.65940 5.73713 Alpha virt. eigenvalues -- 5.76567 5.79621 5.85363 5.94017 5.96475 Alpha virt. eigenvalues -- 6.02765 6.21141 6.30456 6.31397 6.40351 Alpha virt. eigenvalues -- 6.51256 6.58775 6.85884 6.88357 7.05803 Alpha virt. eigenvalues -- 7.10449 8.89041 10.57965 12.22209 12.80487 Alpha virt. eigenvalues -- 12.93210 13.26100 13.59984 13.90284 15.58867 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.109129 0.377473 -0.151183 -0.016784 -0.001906 0.000027 2 C 0.377473 4.701081 0.028970 -0.021831 0.002857 -0.002210 3 C -0.151183 0.028970 5.920642 0.420762 -0.060534 -0.035744 4 C -0.016784 -0.021831 0.420762 4.994092 0.505929 -0.058165 5 C -0.001906 0.002857 -0.060534 0.505929 4.898373 0.497487 6 C 0.000027 -0.002210 -0.035744 -0.058165 0.497487 4.929145 7 C -0.000005 0.011336 -0.081175 -0.030475 -0.066792 0.478810 8 C 0.024076 -0.004406 0.267947 -0.075532 -0.024915 -0.058747 9 H 0.002102 -0.000151 -0.080774 0.003963 -0.000981 0.007044 10 H 0.000005 -0.000210 0.009023 -0.001277 0.006629 -0.053502 11 H -0.000001 0.000024 -0.001440 0.007695 -0.051369 0.436768 12 H 0.000017 0.000062 0.007977 -0.052699 0.438091 -0.050689 13 H 0.005146 -0.003592 -0.061091 0.425026 -0.033867 0.005690 14 O -0.089867 0.753240 -0.191068 0.004227 -0.000061 -0.000041 15 H 0.385245 -0.040102 0.015722 0.000113 0.000053 0.000005 16 H 0.383924 -0.044995 0.013881 -0.003107 0.000101 0.000005 17 H 0.383924 -0.044995 0.013881 -0.003107 0.000101 0.000005 7 8 9 10 11 12 1 C -0.000005 0.024076 0.002102 0.000005 -0.000001 0.000017 2 C 0.011336 -0.004406 -0.000151 -0.000210 0.000024 0.000062 3 C -0.081175 0.267947 -0.080774 0.009023 -0.001440 0.007977 4 C -0.030475 -0.075532 0.003963 -0.001277 0.007695 -0.052699 5 C -0.066792 -0.024915 -0.000981 0.006629 -0.051369 0.438091 6 C 0.478810 -0.058747 0.007044 -0.053502 0.436768 -0.050689 7 C 4.947357 0.483992 -0.035477 0.439414 -0.051973 0.006198 8 C 0.483992 5.066508 0.433242 -0.052992 0.007231 -0.001199 9 H -0.035477 0.433242 0.518433 -0.007615 -0.000208 0.000054 10 H 0.439414 -0.052992 -0.007615 0.562258 -0.007963 -0.000252 11 H -0.051973 0.007231 -0.000208 -0.007963 0.561461 -0.008074 12 H 0.006198 -0.001199 0.000054 -0.000252 -0.008074 0.567219 13 H -0.000586 0.004985 -0.000196 0.000066 -0.000290 -0.007668 14 O 0.003165 0.031037 0.021661 -0.000042 -0.000001 0.000005 15 H -0.000008 -0.001063 -0.000118 0.000000 0.000000 -0.000002 16 H -0.000050 -0.001706 -0.000133 0.000001 0.000001 -0.000008 17 H -0.000050 -0.001706 -0.000133 0.000001 0.000001 -0.000008 13 14 15 16 17 1 C 0.005146 -0.089867 0.385245 0.383924 0.383924 2 C -0.003592 0.753240 -0.040102 -0.044995 -0.044995 3 C -0.061091 -0.191068 0.015722 0.013881 0.013881 4 C 0.425026 0.004227 0.000113 -0.003107 -0.003107 5 C -0.033867 -0.000061 0.000053 0.000101 0.000101 6 C 0.005690 -0.000041 0.000005 0.000005 0.000005 7 C -0.000586 0.003165 -0.000008 -0.000050 -0.000050 8 C 0.004985 0.031037 -0.001063 -0.001706 -0.001706 9 H -0.000196 0.021661 -0.000118 -0.000133 -0.000133 10 H 0.000066 -0.000042 0.000000 0.000001 0.000001 11 H -0.000290 -0.000001 0.000000 0.000001 0.000001 12 H -0.007668 0.000005 -0.000002 -0.000008 -0.000008 13 H 0.550955 0.000190 0.000009 -0.002300 -0.002300 14 O 0.000190 7.768449 0.008427 0.002157 0.002157 15 H 0.000009 0.008427 0.531291 -0.019399 -0.019399 16 H -0.002300 0.002157 -0.019399 0.583408 -0.043658 17 H -0.002300 0.002157 -0.019399 -0.043658 0.583408 Mulliken charges: 1 1 C -0.411323 2 C 0.287450 3 C -0.035798 4 C -0.098828 5 C -0.109196 6 C -0.095891 7 C -0.103682 8 C -0.096752 9 H 0.139285 10 H 0.106455 11 H 0.108138 12 H 0.100974 13 H 0.119823 14 O -0.313635 15 H 0.139226 16 H 0.131877 17 H 0.131877 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.008342 2 C 0.287450 3 C -0.035798 4 C 0.020995 5 C -0.008223 6 C 0.012247 7 C 0.002774 8 C 0.042533 14 O -0.313635 Electronic spatial extent (au): = 1223.7063 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.8460 Y= -2.4109 Z= 0.0000 Tot= 3.0365 Quadrupole moment (field-independent basis, Debye-Ang): XX= -47.1697 YY= -54.3310 ZZ= -55.5535 XY= 5.4388 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.1817 YY= -1.9796 ZZ= -3.2021 XY= 5.4388 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.7745 YYY= -24.7657 ZZZ= 0.0000 XYY= 10.6478 XXY= -1.1388 XXZ= 0.0000 XZZ= 1.7365 YZZ= 9.4093 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -463.1340 YYYY= -1069.4668 ZZZZ= -67.1341 XXXY= -96.9583 XXXZ= 0.0000 YYYX= -64.8963 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -247.8954 XXZZ= -97.1173 YYZZ= -203.0282 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -35.4666 N-N= 4.031434161719D+02 E-N=-1.701280302797D+03 KE= 3.826720541183D+02 Symmetry A' KE= 3.707588152244D+02 Symmetry A" KE= 1.191323889395D+01 1\1\GINC-COMPUTE-0-10\SP\RM062X\CC-pVTZ\C8H8O1\BESSELMAN\26-May-2016\0 \\#N M062X/cc-pVTZ NMR Geom=Connectivity\\C8H8O acetophenone\\0,1\C\C, 1,1.5093665\C,2,1.4986854,1,118.42628\C,3,1.3917151,2,122.29471,1,0.,0 \C,4,1.3876898,3,120.27438,2,180.,0\C,5,1.3868542,4,119.90617,3,0.,0\C ,6,1.3900921,5,120.08097,4,0.,0\C,3,1.3931894,4,119.46798,5,0.,0\H,8,1 .0813138,3,118.32969,4,180.,0\H,7,1.081517,8,120.03273,3,180.,0\H,6,1. 0817972,5,119.90454,4,180.,0\H,5,1.0813416,6,120.16104,7,180.,0\H,4,1. 0815947,5,119.43155,6,180.,0\O,2,1.2075089,1,120.9669,3,180.,0\H,1,1.0 853306,2,108.72968,3,180.,0\H,1,1.0906203,2,110.46351,3,-59.435221,0\H ,1,1.0906203,2,110.46351,3,59.435221,0\\Version=EM64L-G09RevD.01\State =1-A'\HF=-384.8663471\RMSD=4.480e-09\Dipole=1.1240514,0.,-0.4045525\Qu adrupole=-3.3187905,-2.3806761,5.6994666,0.,1.7621949,0.\PG=CS [SG(C8H 6O1),X(H2)]\\@ A COMPUTER IS LIKE A HORSE, IT WILL SENSE WEAKNESS. -- GREG WETTSTEIN Job cpu time: 0 days 0 hours 43 minutes 31.5 seconds. File lengths (MBytes): RWF= 90 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 09 at Thu May 26 07:25:33 2016.