Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/124473/Gau-26939.inp" -scrdir="/scratch/webmo-13362/124473/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 26940. 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 19-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; ----------------------------- C8H7OCl 4'-chloroacetophenone ----------------------------- 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 Cl 6 B10 7 A9 8 D8 0 H 5 B11 6 A10 7 D9 0 H 4 B12 3 A11 8 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 1.51518 B2 1.49801 B3 1.39743 B4 1.38911 B5 1.38825 B6 1.39132 B7 1.39918 B8 1.08234 B9 1.08182 B10 1.7528 B11 1.08166 B12 1.08211 B13 1.21579 B14 1.08763 B15 1.0932 B16 1.0932 A1 119.02883 A2 122.73361 A3 120.92225 A4 119.02536 A5 121.26414 A6 118.75619 A7 118.41297 A8 120.91817 A9 119.38413 A10 120.10863 A11 120.4883 A12 120.43467 A13 108.68841 A14 110.98401 A15 110.98401 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 -59.69915 D14 59.69915 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 1.515183 3 6 0 1.309826 0.000000 2.242094 4 6 0 2.540952 0.000000 1.580930 5 6 0 3.733642 0.000000 2.293051 6 6 0 3.689676 0.000000 3.680600 7 6 0 2.478124 0.000000 4.364648 8 6 0 1.297161 0.000000 3.641215 9 1 0 0.340576 0.000000 4.147580 10 1 0 2.467313 0.000000 5.446414 11 17 0 5.189485 0.000000 4.587721 12 1 0 4.686078 0.000000 1.780349 13 1 0 2.583450 0.000000 0.499651 14 8 0 -1.047165 0.000000 2.132909 15 1 0 -1.030288 0.000000 -0.348501 16 1 0 0.514984 0.881260 -0.391483 17 1 0 0.514984 -0.881260 -0.391483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515183 0.000000 3 C 2.596657 1.498013 0.000000 4 C 2.992621 2.541803 1.397429 0.000000 5 C 4.381571 3.813811 2.424351 1.389109 0.000000 6 C 5.211576 4.278170 2.780825 2.393361 1.388245 7 C 5.019089 3.776314 2.422841 2.784427 2.422363 8 C 3.865369 2.490510 1.399179 2.406614 2.784598 9 H 4.161540 2.654337 2.137832 3.380732 3.866804 10 H 5.979219 4.641359 3.406970 3.866185 3.398131 11 Cl 6.926611 6.030858 4.533621 4.006934 2.717534 12 H 5.012881 4.693575 3.407681 2.154375 1.081665 13 H 2.631324 2.775882 2.158292 1.082114 2.130545 14 O 2.376101 1.215788 2.359519 3.630326 4.783488 15 H 1.087633 2.129510 3.491034 4.059121 5.447276 16 H 1.093200 2.162685 2.888619 2.961685 4.282884 17 H 1.093200 2.162685 2.888619 2.961685 4.282884 6 7 8 9 10 6 C 0.000000 7 C 1.391324 0.000000 8 C 2.392839 1.384929 0.000000 9 H 3.381500 2.148542 1.082341 0.000000 10 H 2.147621 1.081820 2.151278 2.491983 0.000000 11 Cl 1.752797 2.720522 4.005753 4.868845 2.854396 12 H 2.145639 3.399068 3.866210 4.948452 4.285202 13 H 3.367814 3.866432 3.394696 4.282274 4.948126 14 O 4.983273 4.172328 2.787625 2.446369 4.830204 15 H 6.205781 5.875605 4.618967 4.700427 6.768623 16 H 5.238048 5.220280 4.201318 4.627108 6.218461 17 H 5.238048 5.220280 4.201318 4.627108 6.218461 11 12 13 14 15 11 Cl 0.000000 12 H 2.852149 0.000000 13 H 4.848065 2.461957 0.000000 14 O 6.702381 5.744073 3.981067 0.000000 15 H 7.940521 6.099906 3.711935 2.481468 0.000000 16 H 6.886222 4.784506 2.418531 3.096690 1.779419 17 H 6.886222 4.784506 2.418531 3.096690 1.779419 16 17 16 H 0.000000 17 H 1.762520 0.000000 Stoichiometry C8H7ClO Framework group CS[SG(C8H5ClO),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 1.314123 3.320824 0.000000 2 6 0 -0.007178 2.579242 0.000000 3 6 0 0.000000 1.081246 0.000000 4 6 0 1.179116 0.331250 0.000000 5 6 0 1.141861 -1.057359 0.000000 6 6 0 -0.089656 -1.698133 0.000000 7 6 0 -1.279149 -0.976407 0.000000 8 6 0 -1.226289 0.407513 0.000000 9 1 0 -2.136045 0.993862 0.000000 10 1 0 -2.227784 -1.496432 0.000000 11 17 0 -0.146645 -3.450003 0.000000 12 1 0 2.055112 -1.636989 0.000000 13 1 0 2.142835 0.823405 0.000000 14 8 0 -1.058378 3.190076 0.000000 15 1 0 1.113772 4.389845 0.000000 16 1 0 1.907563 3.063342 0.881260 17 1 0 1.907563 3.063342 -0.881260 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6997579 0.5524097 0.4820802 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 247 symmetry adapted cartesian basis functions of A' symmetry. There are 93 symmetry adapted cartesian basis functions of A" symmetry. There are 227 symmetry adapted basis functions of A' symmetry. There are 93 symmetry adapted basis functions of A" symmetry. 320 basis functions, 493 primitive gaussians, 340 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 541.1990038271 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= 320 RedAO= T EigKep= 2.06D-06 NBF= 227 93 NBsUse= 320 1.00D-06 EigRej= -1.00D+00 NBFU= 227 93 ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+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") 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') 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) = -844.636721922 A.U. after 15 cycles NFock= 15 Conv=0.72D-08 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 320 NBasis= 320 NAE= 40 NBE= 40 NFC= 0 NFV= 0 NROrb= 320 NOA= 40 NOB= 40 NVA= 280 NVB= 280 **** Warning!!: The largest alpha MO coefficient is 0.19582627D+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= 3.73D-13 3.33D-08 XBig12= 4.55D+02 1.20D+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= 6.46D-01 3.45D-01. 3 vectors produced by pass 2 Test12= 3.73D-13 3.33D-08 XBig12= 2.13D-03 2.27D-02. 3 vectors produced by pass 3 Test12= 3.73D-13 3.33D-08 XBig12= 9.93D-06 8.55D-04. 3 vectors produced by pass 4 Test12= 3.73D-13 3.33D-08 XBig12= 2.11D-08 4.30D-05. 3 vectors produced by pass 5 Test12= 3.73D-13 3.33D-08 XBig12= 7.80D-11 3.26D-06. 3 vectors produced by pass 6 Test12= 3.73D-13 3.33D-08 XBig12= 3.44D-13 2.21D-07. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 21 with 3 vectors. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 C Isotropic = 155.7301 Anisotropy = 44.4675 XX= 164.6506 YX= 25.4582 ZX= 0.0000 XY= 19.9677 YY= 160.4829 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 142.0567 Eigenvalues: 139.7585 142.0567 185.3750 2 C Isotropic = -17.7973 Anisotropy = 166.1435 XX= -48.7922 YX= -21.4926 ZX= 0.0000 XY= -19.7836 YY= -97.5647 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 92.9650 Eigenvalues: -105.1256 -41.2313 92.9650 3 C Isotropic = 43.3067 Anisotropy = 174.7927 XX= 15.5272 YX= 1.0810 ZX= 0.0000 XY= 4.1155 YY= -45.4423 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 159.8351 Eigenvalues: -45.5529 15.6377 159.8351 4 C Isotropic = 48.0284 Anisotropy = 178.3694 XX= -32.1268 YX= -25.6039 ZX= 0.0000 XY= -43.2550 YY= 9.2707 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 166.9413 Eigenvalues: -51.6005 28.7444 166.9413 5 C Isotropic = 50.6720 Anisotropy = 154.8735 XX= -20.4703 YX= 43.4870 ZX= 0.0000 XY= 42.8593 YY= 18.5652 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 153.9210 Eigenvalues: -48.3325 46.4274 153.9210 6 C Isotropic = 28.8530 Anisotropy = 128.6464 XX= 40.3299 YX= -1.2127 ZX= 0.0000 XY= -3.5976 YY= -68.3881 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 114.6173 Eigenvalues: -68.4413 40.3831 114.6173 7 C Isotropic = 49.2726 Anisotropy = 156.2418 XX= -29.2874 YX= -37.7712 ZX= 0.0000 XY= -37.9873 YY= 23.6713 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 153.4338 Eigenvalues: -49.0248 43.4087 153.4338 8 C Isotropic = 47.8533 Anisotropy = 195.9987 XX= -39.5505 YX= 26.0021 ZX= 0.0000 XY= 38.4050 YY= 4.5914 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 178.5191 Eigenvalues: -56.5205 21.5614 178.5191 9 H Isotropic = 23.3827 Anisotropy = 6.8743 XX= 23.4377 YX= 1.3964 ZX= 0.0000 XY= 1.9717 YY= 27.3392 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 19.3711 Eigenvalues: 19.3711 22.8114 27.9656 10 H Isotropic = 24.3217 Anisotropy = 8.0926 XX= 24.9805 YX= -2.7122 ZX= 0.0000 XY= -3.3229 YY= 27.7942 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 20.1904 Eigenvalues: 20.1904 23.0579 29.7167 11 Cl Isotropic = 662.0895 Anisotropy = 464.0857 XX= 468.2203 YX= 15.8244 ZX= 0.0000 XY= 15.5470 YY= 970.9911 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 547.0570 Eigenvalues: 467.7314 547.0570 971.4800 12 H Isotropic = 24.3641 Anisotropy = 8.1935 XX= 25.2160 YX= 2.8682 ZX= 0.0000 XY= 3.5497 YY= 27.5929 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 20.2834 Eigenvalues: 20.2834 22.9825 29.8264 13 H Isotropic = 23.9761 Anisotropy = 8.3671 XX= 22.3914 YX= -0.5948 ZX= 0.0000 XY= -2.4034 YY= 29.2404 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 20.2965 Eigenvalues: 20.2965 22.0776 29.5542 14 O Isotropic = -298.6931 Anisotropy = 971.7026 XX= -701.7960 YX= 208.4489 ZX= 0.0000 XY= 258.2956 YY= -543.3919 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 349.1086 Eigenvalues: -869.0398 -376.1481 349.1086 15 H Isotropic = 29.7826 Anisotropy = 6.2025 XX= 28.9522 YX= 1.8918 ZX= 0.0000 XY= -2.0183 YY= 33.9168 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 26.4788 Eigenvalues: 26.4788 28.9514 33.9176 16 H Isotropic = 29.2374 Anisotropy = 4.4840 XX= 29.2572 YX= -0.7640 ZX= 2.5742 XY= 1.1295 YY= 30.0294 ZY= 0.5067 XZ= 3.9939 YZ= 0.3059 ZZ= 28.4255 Eigenvalues: 25.5235 29.9619 32.2267 17 H Isotropic = 29.2374 Anisotropy = 4.4840 XX= 29.2572 YX= -0.7640 ZX= -2.5742 XY= 1.1295 YY= 30.0294 ZY= -0.5067 XZ= -3.9939 YZ= -0.3059 ZZ= 28.4255 Eigenvalues: 25.5235 29.9619 32.2267 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') 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -101.56732 -19.12065 -10.27330 -10.25736 -10.20686 Alpha occ. eigenvalues -- -10.20350 -10.20221 -10.20177 -10.19951 -10.18324 Alpha occ. eigenvalues -- -9.48163 -7.24610 -7.23667 -7.23616 -1.05518 Alpha occ. eigenvalues -- -0.91235 -0.85966 -0.78457 -0.77634 -0.74164 Alpha occ. eigenvalues -- -0.64303 -0.63730 -0.57628 -0.52232 -0.49968 Alpha occ. eigenvalues -- -0.47933 -0.46996 -0.45947 -0.45419 -0.43680 Alpha occ. eigenvalues -- -0.41644 -0.41255 -0.39007 -0.38059 -0.37728 Alpha occ. eigenvalues -- -0.34660 -0.32933 -0.28621 -0.26783 -0.26772 Alpha virt. eigenvalues -- -0.07845 -0.04062 -0.01014 0.00358 0.00943 Alpha virt. eigenvalues -- 0.01086 0.02046 0.03708 0.03998 0.04015 Alpha virt. eigenvalues -- 0.04884 0.06438 0.06544 0.07163 0.07461 Alpha virt. eigenvalues -- 0.07789 0.08648 0.09538 0.10564 0.11073 Alpha virt. eigenvalues -- 0.11848 0.12382 0.13052 0.13423 0.13989 Alpha virt. eigenvalues -- 0.14016 0.14192 0.15741 0.15924 0.16324 Alpha virt. eigenvalues -- 0.17283 0.18187 0.18783 0.19151 0.20096 Alpha virt. eigenvalues -- 0.20168 0.20536 0.21054 0.21253 0.22085 Alpha virt. eigenvalues -- 0.22721 0.23331 0.23781 0.24389 0.25028 Alpha virt. eigenvalues -- 0.26781 0.27267 0.27836 0.28110 0.29651 Alpha virt. eigenvalues -- 0.29766 0.30664 0.31534 0.32476 0.32721 Alpha virt. eigenvalues -- 0.35626 0.37330 0.39799 0.40600 0.40836 Alpha virt. eigenvalues -- 0.41872 0.43302 0.44170 0.44273 0.44286 Alpha virt. eigenvalues -- 0.46657 0.47327 0.47800 0.48731 0.50595 Alpha virt. eigenvalues -- 0.50832 0.51554 0.51705 0.52787 0.53254 Alpha virt. eigenvalues -- 0.54563 0.54725 0.57414 0.57785 0.58547 Alpha virt. eigenvalues -- 0.59264 0.61281 0.61310 0.62537 0.63752 Alpha virt. eigenvalues -- 0.64566 0.65426 0.67122 0.67736 0.68482 Alpha virt. eigenvalues -- 0.68502 0.69849 0.70258 0.72002 0.74384 Alpha virt. eigenvalues -- 0.74839 0.75978 0.76657 0.77737 0.78344 Alpha virt. eigenvalues -- 0.78676 0.80616 0.81990 0.82448 0.83525 Alpha virt. eigenvalues -- 0.84200 0.85073 0.85557 0.91370 0.91866 Alpha virt. eigenvalues -- 0.92488 0.96855 0.98399 1.00892 1.01648 Alpha virt. eigenvalues -- 1.03746 1.04180 1.08780 1.10202 1.11318 Alpha virt. eigenvalues -- 1.13851 1.13862 1.14827 1.16093 1.16292 Alpha virt. eigenvalues -- 1.18768 1.19827 1.21887 1.23998 1.24016 Alpha virt. eigenvalues -- 1.27420 1.29005 1.29321 1.29675 1.32390 Alpha virt. eigenvalues -- 1.32754 1.34038 1.34444 1.35618 1.41093 Alpha virt. eigenvalues -- 1.43834 1.48492 1.48959 1.54503 1.57986 Alpha virt. eigenvalues -- 1.59932 1.60777 1.63506 1.64857 1.69276 Alpha virt. eigenvalues -- 1.70710 1.72922 1.74118 1.76145 1.79126 Alpha virt. eigenvalues -- 1.81083 1.84134 1.85296 1.93839 1.96083 Alpha virt. eigenvalues -- 1.96516 2.00424 2.08544 2.10082 2.21244 Alpha virt. eigenvalues -- 2.21936 2.24618 2.27787 2.28605 2.33098 Alpha virt. eigenvalues -- 2.34812 2.34922 2.36997 2.37251 2.40027 Alpha virt. eigenvalues -- 2.45033 2.47440 2.47869 2.50661 2.54964 Alpha virt. eigenvalues -- 2.57093 2.60593 2.61331 2.61735 2.63842 Alpha virt. eigenvalues -- 2.65880 2.70008 2.74199 2.74603 2.77321 Alpha virt. eigenvalues -- 2.78159 2.79064 2.79328 2.83054 2.83539 Alpha virt. eigenvalues -- 2.85741 2.89916 2.91892 2.95562 3.00922 Alpha virt. eigenvalues -- 3.04530 3.05520 3.08363 3.09484 3.09876 Alpha virt. eigenvalues -- 3.13285 3.17255 3.19246 3.24607 3.25721 Alpha virt. eigenvalues -- 3.27064 3.28919 3.32954 3.33557 3.35399 Alpha virt. eigenvalues -- 3.35503 3.36590 3.38531 3.41935 3.42646 Alpha virt. eigenvalues -- 3.45708 3.46198 3.47301 3.52514 3.53331 Alpha virt. eigenvalues -- 3.54681 3.55425 3.56481 3.58614 3.59975 Alpha virt. eigenvalues -- 3.60200 3.62129 3.63738 3.66270 3.68091 Alpha virt. eigenvalues -- 3.71995 3.75732 3.76036 3.80572 3.82944 Alpha virt. eigenvalues -- 3.87285 3.90487 3.92288 3.94062 4.00996 Alpha virt. eigenvalues -- 4.03476 4.07490 4.10898 4.15042 4.18711 Alpha virt. eigenvalues -- 4.29206 4.36426 4.47664 4.51764 4.65309 Alpha virt. eigenvalues -- 4.80351 4.87469 5.07388 5.27626 5.39337 Alpha virt. eigenvalues -- 6.04630 6.81018 6.86957 7.04665 7.24311 Alpha virt. eigenvalues -- 7.29202 9.87792 23.61489 23.92796 23.98392 Alpha virt. eigenvalues -- 24.00060 24.06154 24.10672 24.14486 24.18047 Alpha virt. eigenvalues -- 25.86407 26.27032 27.35501 50.04555 215.87719 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.635421 -0.404472 0.192446 0.124206 -0.160694 0.058886 2 C -0.404472 6.761322 -1.226168 -0.058868 1.007982 -0.390080 3 C 0.192446 -1.226168 8.643095 -0.213684 -0.022943 -2.141244 4 C 0.124206 -0.058868 -0.213684 11.042133 -2.138278 0.283916 5 C -0.160694 1.007982 -0.022943 -2.138278 15.666342 -2.049459 6 C 0.058886 -0.390080 -2.141244 0.283916 -2.049459 11.554105 7 C -0.088103 0.812916 0.033140 -1.681113 -4.533290 -1.731706 8 C -0.036449 -1.035116 0.148717 -0.731208 -1.757166 0.170014 9 H 0.006380 -0.015429 -0.091141 0.007262 -0.010287 0.048923 10 H 0.000411 -0.004191 0.003655 -0.002175 0.024337 -0.023897 11 Cl 0.000665 0.010150 0.113317 0.008417 0.522659 -1.130783 12 H 0.002804 -0.011216 0.016236 0.021728 0.301957 -0.017902 13 H -0.011597 0.002118 -0.095251 0.434581 -0.066889 0.045580 14 O -0.010877 0.246816 -0.121445 -0.201450 -0.004804 0.016882 15 H 0.434009 -0.039670 -0.010426 -0.001852 0.000860 -0.000525 16 H 0.386699 -0.019235 -0.005855 -0.021489 0.015271 -0.001663 17 H 0.386699 -0.019235 -0.005855 -0.021489 0.015271 -0.001663 7 8 9 10 11 12 1 C -0.088103 -0.036449 0.006380 0.000411 0.000665 0.002804 2 C 0.812916 -1.035116 -0.015429 -0.004191 0.010150 -0.011216 3 C 0.033140 0.148717 -0.091141 0.003655 0.113317 0.016236 4 C -1.681113 -0.731208 0.007262 -0.002175 0.008417 0.021728 5 C -4.533290 -1.757166 -0.010287 0.024337 0.522659 0.301957 6 C -1.731706 0.170014 0.048923 -0.023897 -1.130783 -0.017902 7 C 14.785096 -1.571697 -0.119649 0.352094 0.485156 0.013334 8 C -1.571697 9.988876 0.513289 -0.011756 -0.002732 0.012088 9 H -0.119649 0.513289 0.523232 -0.004646 -0.000559 0.000062 10 H 0.352094 -0.011756 -0.004646 0.552082 -0.007848 -0.000124 11 Cl 0.485156 -0.002732 -0.000559 -0.007848 17.037883 -0.007434 12 H 0.013334 0.012088 0.000062 -0.000124 -0.007434 0.554292 13 H -0.006059 0.025169 -0.000355 0.000091 -0.000499 -0.004912 14 O 0.017664 0.218774 0.009094 0.000254 0.000309 0.000025 15 H 0.002155 -0.004270 -0.000022 0.000000 -0.000001 -0.000001 16 H 0.000182 0.011346 0.000001 -0.000001 0.000007 -0.000010 17 H 0.000182 0.011346 0.000001 -0.000001 0.000007 -0.000010 13 14 15 16 17 1 C -0.011597 -0.010877 0.434009 0.386699 0.386699 2 C 0.002118 0.246816 -0.039670 -0.019235 -0.019235 3 C -0.095251 -0.121445 -0.010426 -0.005855 -0.005855 4 C 0.434581 -0.201450 -0.001852 -0.021489 -0.021489 5 C -0.066889 -0.004804 0.000860 0.015271 0.015271 6 C 0.045580 0.016882 -0.000525 -0.001663 -0.001663 7 C -0.006059 0.017664 0.002155 0.000182 0.000182 8 C 0.025169 0.218774 -0.004270 0.011346 0.011346 9 H -0.000355 0.009094 -0.000022 0.000001 0.000001 10 H 0.000091 0.000254 0.000000 -0.000001 -0.000001 11 Cl -0.000499 0.000309 -0.000001 0.000007 0.000007 12 H -0.004912 0.000025 -0.000001 -0.000010 -0.000010 13 H 0.577343 0.000310 0.000095 -0.000634 -0.000634 14 O 0.000310 8.279569 0.003773 0.002409 0.002409 15 H 0.000095 0.003773 0.504944 -0.021169 -0.021169 16 H -0.000634 0.002409 -0.021169 0.548682 -0.034560 17 H -0.000634 0.002409 -0.021169 -0.034560 0.548682 Mulliken charges: 1 1 C -0.516435 2 C 0.382376 3 C 0.783407 4 C -0.850635 5 C -0.810868 6 C 1.310616 7 C -0.770301 8 C 0.050776 9 H 0.133845 10 H 0.121713 11 Cl -0.028714 12 H 0.119084 13 H 0.101543 14 O -0.459715 15 H 0.153270 16 H 0.140019 17 H 0.140019 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.083127 2 C 0.382376 3 C 0.783407 4 C -0.749093 5 C -0.691784 6 C 1.310616 7 C -0.648588 8 C 0.184622 11 Cl -0.028714 14 O -0.459715 Electronic spatial extent (au): = 2135.8113 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.3994 Y= -0.4796 Z= 0.0000 Tot= 2.4469 Quadrupole moment (field-independent basis, Debye-Ang): XX= -60.5628 YY= -74.2745 ZZ= -67.2477 XY= 8.3952 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.7989 YY= -6.9128 ZZ= 0.1140 XY= 8.3952 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.4518 YYY= -18.2418 ZZZ= 0.0000 XYY= 28.2803 XXY= -8.0575 XXZ= 0.0000 XZZ= -0.2946 YZZ= 2.7325 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -428.6585 YYYY= -2344.8490 ZZZZ= -82.3597 XXXY= -57.9341 XXXZ= 0.0000 YYYX= 29.8854 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -467.6579 XXZZ= -93.8349 YYZZ= -394.2024 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -20.3495 N-N= 5.411990038271D+02 E-N=-3.070865231851D+03 KE= 8.419583979265D+02 Symmetry A' KE= 7.839447225260D+02 Symmetry A" KE= 5.801367540045D+01 1\1\GINC-COMPUTE-0-1\SP\RB3LYP\6-311+G(2d,p)\C8H7Cl1O1\BESSELMAN\19-Ma y-2017\0\\#N B3LYP/6-311+G(2d,p) NMR Geom=Connectivity\\C8H7OCl 4'-chl oroacetophenone\\0,1\C\C,1,1.515183222\C,2,1.498013197,1,119.0288347\C ,3,1.397429262,2,122.7336107,1,0.,0\C,4,1.389108667,3,120.9222464,2,18 0.,0\C,5,1.388245454,4,119.0253553,3,0.,0\C,6,1.391323836,5,121.264143 ,4,0.,0\C,3,1.39917864,4,118.7561872,5,0.,0\H,8,1.082340579,3,118.4129 726,4,180.,0\H,7,1.081819931,8,120.9181749,3,180.,0\Cl,6,1.752796692,7 ,119.3841253,8,180.,0\H,5,1.081664609,6,120.1086342,7,180.,0\H,4,1.082 114067,3,120.4883006,8,180.,0\O,2,1.215787652,3,120.4346688,4,180.,0\H ,1,1.087633404,2,108.6884061,3,180.,0\H,1,1.09320044,2,110.9840149,3,- 59.69914775,0\H,1,1.09320044,2,110.9840149,3,59.69914775,0\\Version=EM 64L-G09RevD.01\State=1-A'\HF=-844.6367219\RMSD=7.235e-09\Dipole=0.6265 739,0.,-0.7308511\Quadrupole=-8.0254759,0.0847486,7.9407273,0.,-1.0996 656,0.\PG=CS [SG(C8H5Cl1O1),X(H2)]\\@ THE ENLIGHTENED ONE, BECAUSE HE SAW MANKIND DROWNING IN THE GREAT SEA OF BIRTH, DEATH, AND SORROW, LONGED TO SAVE THEM, FOR THIS HE WAS MOVED TO PITY. BECAUSE HE SAW MEN OF THE WORLD STRAYING IN FALSE PATHS, AND NONE TO GUIDE THEM, FOR THIS HE WAS MOVED TO PITY. .................. BECAUSE HE SAW THE MEN OF THE WORLD PLOUGHING THEIR FIELDS, SOWING THE SEED, TRAFFICKING, HUCKSTERING, BUYING, SELLING, AND AT THE END WINNOWING NOTHING BUT BITTERNESS, FOR THIS HE WAS MOVED TO PITY...... BUDAH'S PITY - UPSAKA SILA SUTRA Job cpu time: 0 days 0 hours 20 minutes 25.8 seconds. File lengths (MBytes): RWF= 60 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 09 at Fri May 19 15:55:15 2017.