Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/124702/Gau-23239.inp" -scrdir="/scratch/webmo-13362/124702/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 23240. 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 31-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; ------------------- 11. Methyl benzoate ------------------- 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 4 B8 5 A7 6 D6 0 H 9 B9 4 A8 5 D7 0 H 8 B10 9 A9 4 D8 0 H 7 B11 6 A10 5 D9 0 H 6 B12 7 A11 8 D10 0 H 5 B13 6 A12 7 D11 0 O 3 B14 4 A13 5 D12 0 H 1 B15 2 A14 3 D13 0 H 1 B16 2 A15 3 D14 0 H 1 B17 2 A16 3 D15 0 Variables: B1 1.42743 B2 1.34127 B3 1.48972 B4 1.39152 B5 1.38592 B6 1.38991 B7 1.38911 B8 1.3918 B9 1.0815 B10 1.08258 B11 1.08313 B12 1.08253 B13 1.08252 B14 1.2026 B15 1.08597 B16 1.08912 B17 1.08912 A1 114.77029 A2 112.76929 A3 117.74739 A4 119.8959 A5 119.92353 A6 120.19063 A7 120.22833 A8 119.61874 A9 119.85643 A10 119.91933 A11 120.09728 A12 121.44161 A13 124.25743 A14 105.81823 A15 110.22398 A16 110.22398 D1 180. D2 180. D3 180. D4 0. D5 0. D6 0. D7 180. D8 180. D9 180. D10 180. D11 180. D12 0. D13 180. D14 -60.20385 D15 60.20385 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 1.427425 3 6 0 1.217870 0.000000 1.989394 4 6 0 1.165853 0.000000 3.478201 5 6 0 2.373986 0.000000 4.168660 6 6 0 2.377554 0.000000 5.554578 7 6 0 1.174719 0.000000 6.251025 8 6 0 -0.031448 0.000000 5.561970 9 6 0 -0.039195 0.000000 4.174588 10 1 0 -0.972407 0.000000 3.627995 11 1 0 -0.967316 0.000000 6.106141 12 1 0 1.177586 0.000000 7.334152 13 1 0 3.316635 0.000000 6.093085 14 1 0 3.296107 0.000000 3.601609 15 8 0 2.234874 0.000000 1.347553 16 1 0 -1.044845 0.000000 -0.296020 17 1 0 0.507833 0.886865 -0.376498 18 1 0 0.507833 -0.886865 -0.376498 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.427425 0.000000 3 C 2.332573 1.341274 0.000000 4 C 3.668391 2.359003 1.489715 0.000000 5 C 4.797243 3.626318 2.466943 1.391517 0.000000 6 C 6.042028 4.762998 3.749054 2.404072 1.385922 7 C 6.360446 4.964582 4.261849 2.772838 2.403015 8 C 5.562058 4.134664 3.784718 2.403252 2.779824 9 C 4.174772 2.747443 2.520969 1.391796 2.413188 10 H 3.756052 2.405843 2.735384 2.143501 3.389788 11 H 6.182286 4.777665 4.660756 3.384743 3.862400 12 H 7.428088 6.022967 5.344910 3.855969 3.384037 13 H 6.937272 5.724373 4.609240 3.385776 2.142894 14 H 4.882203 3.948594 2.630268 2.133825 1.082522 15 O 2.609705 2.236301 1.202604 2.383792 2.824535 16 H 1.085969 2.015432 3.216053 4.374006 5.623325 17 H 1.089116 2.073297 2.624524 4.009766 4.992747 18 H 1.089116 2.073297 2.624524 4.009766 4.992747 6 7 8 9 10 6 C 0.000000 7 C 1.389910 0.000000 8 C 2.409013 1.389113 0.000000 9 C 2.782992 2.405239 1.387403 0.000000 10 H 3.864448 3.389754 2.150735 1.081503 0.000000 11 H 3.390041 2.146929 1.082577 2.142967 2.478151 12 H 2.146347 1.083131 2.145319 3.385764 4.284632 13 H 1.082526 2.147732 3.389947 3.865517 4.946974 14 H 2.158200 3.394067 3.862076 3.384160 4.268596 15 O 4.209444 5.016768 4.785135 3.628156 3.935361 16 H 6.778076 6.913050 5.945000 4.582322 3.924684 17 H 6.281723 6.719771 6.028495 4.668849 4.360459 18 H 6.281723 6.719771 6.028495 4.668849 4.360459 11 12 13 14 15 11 H 0.000000 12 H 2.471562 0.000000 13 H 4.283971 2.473010 0.000000 14 H 4.944639 4.291853 2.491560 0.000000 15 O 5.735694 6.079245 4.867266 2.491382 0.000000 16 H 6.402631 7.947247 7.735837 5.833985 3.668499 17 H 6.707250 7.790328 7.108544 4.938252 2.596449 18 H 6.707250 7.790328 7.108544 4.938252 2.596449 16 17 18 16 H 0.000000 17 H 1.789921 0.000000 18 H 1.789921 1.773730 0.000000 Stoichiometry C8H8O2 Framework group CS[SG(C8H6O2),X(H2)] Deg. of freedom 32 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 -1.038392 -3.256548 0.000000 2 8 0 -0.220190 -2.086895 0.000000 3 6 0 -0.896009 -0.928325 0.000000 4 6 0 0.000000 0.261809 0.000000 5 6 0 -0.594189 1.520085 0.000000 6 6 0 0.197297 2.657771 0.000000 7 6 0 1.582122 2.538983 0.000000 8 6 0 2.175505 1.282985 0.000000 9 6 0 1.386604 0.141704 0.000000 10 1 0 1.837984 -0.841101 0.000000 11 1 0 3.254289 1.192446 0.000000 12 1 0 2.200622 3.428157 0.000000 13 1 0 -0.263527 3.637314 0.000000 14 1 0 -1.674823 1.583996 0.000000 15 8 0 -2.097261 -0.871311 0.000000 16 1 0 -0.351910 -4.098018 0.000000 17 1 0 -1.670327 -3.273965 0.886865 18 1 0 -1.670327 -3.273965 -0.886865 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5707547 0.8479989 0.6882191 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 246 symmetry adapted cartesian basis functions of A' symmetry. There are 92 symmetry adapted cartesian basis functions of A" symmetry. There are 226 symmetry adapted basis functions of A' symmetry. There are 92 symmetry adapted basis functions of A" symmetry. 318 basis functions, 484 primitive gaussians, 338 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 491.4957793616 Hartrees. NAtoms= 18 NActive= 18 NUniq= 17 SFac= 1.12D+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= 318 RedAO= T EigKep= 2.80D-06 NBF= 226 92 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 226 92 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') (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') 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) = -460.076329369 A.U. after 14 cycles NFock= 14 Conv=0.55D-08 -V/T= 2.0036 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 318 NBasis= 318 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 318 NOA= 36 NOB= 36 NVA= 282 NVB= 282 **** Warning!!: The largest alpha MO coefficient is 0.20017154D+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= 18 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= 3.38D-13 3.33D-08 XBig12= 6.15D+01 2.17D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.38D-13 3.33D-08 XBig12= 5.06D-01 2.49D-01. 3 vectors produced by pass 2 Test12= 3.38D-13 3.33D-08 XBig12= 6.71D-03 3.81D-02. 3 vectors produced by pass 3 Test12= 3.38D-13 3.33D-08 XBig12= 1.33D-04 4.87D-03. 3 vectors produced by pass 4 Test12= 3.38D-13 3.33D-08 XBig12= 2.02D-06 3.11D-04. 3 vectors produced by pass 5 Test12= 3.38D-13 3.33D-08 XBig12= 2.33D-08 3.27D-05. 3 vectors produced by pass 6 Test12= 3.38D-13 3.33D-08 XBig12= 2.11D-10 2.81D-06. 3 vectors produced by pass 7 Test12= 3.38D-13 3.33D-08 XBig12= 1.79D-12 2.70D-07. InvSVY: IOpt=1 It= 1 EMax= 8.88D-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 = 134.1088 Anisotropy = 68.4503 XX= 124.6994 YX= 31.8621 ZX= 0.0000 XY= 36.1924 YY= 158.7069 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 118.9202 Eigenvalues: 103.6639 118.9202 179.7423 2 O Isotropic = 147.2871 Anisotropy = 156.8846 XX= 23.4082 YX= -202.2425 ZX= 0.0000 XY= -70.2026 YY= 166.5764 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 251.8768 Eigenvalues: -58.8936 248.8782 251.8768 3 C Isotropic = 5.9746 Anisotropy = 98.1956 XX= 45.0732 YX= 16.5840 ZX= 0.0000 XY= -17.1912 YY= -98.5879 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 71.4383 Eigenvalues: -98.5885 45.0739 71.4383 4 C Isotropic = 36.9052 Anisotropy = 187.4599 XX= -11.6868 YX= -46.2001 ZX= 0.0000 XY= -47.1952 YY= -39.4760 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 161.8785 Eigenvalues: -74.3023 23.1395 161.8785 5 C Isotropic = 35.8014 Anisotropy = 224.6791 XX= -89.2278 YX= 15.1166 ZX= 0.0000 XY= 7.9352 YY= 11.0445 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 185.5874 Eigenvalues: -90.5356 12.3523 185.5874 6 C Isotropic = 38.2952 Anisotropy = 212.9072 XX= 1.9702 YX= 44.4586 ZX= 0.0000 XY= 42.9086 YY= -67.3179 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 180.2334 Eigenvalues: -88.4275 23.0798 180.2334 7 C Isotropic = 34.1744 Anisotropy = 222.6972 XX= -20.3420 YX= -53.3795 ZX= 0.0000 XY= -52.9859 YY= -59.7740 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 182.6392 Eigenvalues: -96.7777 16.6616 182.6392 8 C Isotropic = 39.4439 Anisotropy = 212.5117 XX= -86.5420 YX= 8.2242 ZX= 0.0000 XY= 10.2362 YY= 23.7553 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 181.1184 Eigenvalues: -87.3091 24.5224 181.1184 9 C Isotropic = 38.1216 Anisotropy = 218.3781 XX= -4.8140 YX= 29.0886 ZX= 0.0000 XY= 43.9979 YY= -64.5282 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 183.7070 Eigenvalues: -81.8606 12.5185 183.7070 10 H Isotropic = 22.9858 Anisotropy = 9.7014 XX= 27.0501 YX= 3.3341 ZX= 0.0000 XY= 4.5335 YY= 23.0142 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 18.8929 Eigenvalues: 18.8929 20.6110 29.4534 11 H Isotropic = 23.6782 Anisotropy = 6.6816 XX= 22.5756 YX= 0.6223 ZX= 0.0000 XY= 0.8446 YY= 28.0358 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 20.4232 Eigenvalues: 20.4232 22.4788 28.1326 12 H Isotropic = 23.6672 Anisotropy = 6.4724 XX= 26.0104 YX= -2.8359 ZX= 0.0000 XY= -2.7631 YY= 24.0073 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 20.9839 Eigenvalues: 20.9839 22.0355 27.9821 13 H Isotropic = 23.8465 Anisotropy = 6.3065 XX= 26.8933 YX= 2.4172 ZX= 0.0000 XY= 2.0681 YY= 23.7058 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 20.9403 Eigenvalues: 20.9403 22.5483 28.0508 14 H Isotropic = 22.5426 Anisotropy = 9.2272 XX= 20.5515 YX= 1.4657 ZX= 0.0000 XY= 1.0336 YY= 28.5023 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 18.5741 Eigenvalues: 18.5741 20.3597 28.6941 15 O Isotropic = -123.9495 Anisotropy = 693.1383 XX= -415.2483 YX= 55.3676 ZX= 0.0000 XY= 31.1307 YY= -294.7429 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 338.1427 Eigenvalues: -429.1635 -280.8277 338.1427 16 H Isotropic = 28.3490 Anisotropy = 7.3806 XX= 27.4232 YX= 0.2713 ZX= 0.0000 XY= -1.6500 YY= 33.1881 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 24.4357 Eigenvalues: 24.4357 27.3419 33.2694 17 H Isotropic = 28.1337 Anisotropy = 8.2621 XX= 27.7172 YX= 1.8731 ZX= -2.8793 XY= 3.4322 YY= 28.9297 ZY= -2.7000 XZ= -3.0786 YZ= -2.4991 ZZ= 27.7542 Eigenvalues: 24.7554 26.0039 33.6417 18 H Isotropic = 28.1337 Anisotropy = 8.2621 XX= 27.7172 YX= 1.8731 ZX= 2.8793 XY= 3.4322 YY= 28.9297 ZY= 2.7000 XZ= 3.0786 YZ= 2.4991 ZZ= 27.7542 Eigenvalues: 24.7554 26.0039 33.6417 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") 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.67351 -19.61417 -10.67538 -10.59248 -10.56143 Alpha occ. eigenvalues -- -10.55564 -10.55538 -10.55297 -10.55210 -10.55144 Alpha occ. eigenvalues -- -1.24274 -1.14642 -0.97848 -0.88046 -0.85711 Alpha occ. eigenvalues -- -0.82209 -0.72216 -0.70104 -0.65558 -0.62777 Alpha occ. eigenvalues -- -0.57425 -0.57351 -0.56470 -0.52852 -0.52418 Alpha occ. eigenvalues -- -0.50183 -0.49028 -0.48277 -0.44269 -0.44009 Alpha occ. eigenvalues -- -0.42829 -0.41267 -0.38101 -0.36047 -0.32037 Alpha occ. eigenvalues -- -0.31895 Alpha virt. eigenvalues -- -0.02085 0.00950 0.01072 0.01827 0.02827 Alpha virt. eigenvalues -- 0.03637 0.04409 0.04764 0.05281 0.06743 Alpha virt. eigenvalues -- 0.06778 0.07429 0.08470 0.08679 0.09351 Alpha virt. eigenvalues -- 0.10310 0.10336 0.11570 0.13319 0.13964 Alpha virt. eigenvalues -- 0.14941 0.15039 0.15612 0.16190 0.16358 Alpha virt. eigenvalues -- 0.17179 0.17799 0.18816 0.19834 0.20053 Alpha virt. eigenvalues -- 0.20617 0.20863 0.21924 0.22402 0.22745 Alpha virt. eigenvalues -- 0.23513 0.23896 0.24194 0.24872 0.25072 Alpha virt. eigenvalues -- 0.26095 0.26862 0.27655 0.28196 0.28340 Alpha virt. eigenvalues -- 0.29733 0.31488 0.31646 0.32504 0.33138 Alpha virt. eigenvalues -- 0.34375 0.34719 0.35663 0.36350 0.37534 Alpha virt. eigenvalues -- 0.39699 0.41856 0.45462 0.45490 0.48358 Alpha virt. eigenvalues -- 0.49461 0.49921 0.52754 0.53370 0.54429 Alpha virt. eigenvalues -- 0.55492 0.55649 0.55806 0.55904 0.57659 Alpha virt. eigenvalues -- 0.58815 0.58856 0.61099 0.61642 0.62655 Alpha virt. eigenvalues -- 0.63437 0.64407 0.65006 0.65104 0.67244 Alpha virt. eigenvalues -- 0.67850 0.68815 0.70571 0.70808 0.71599 Alpha virt. eigenvalues -- 0.72002 0.72949 0.74621 0.75659 0.77267 Alpha virt. eigenvalues -- 0.78332 0.79877 0.81273 0.82588 0.83179 Alpha virt. eigenvalues -- 0.83730 0.84797 0.85012 0.86201 0.87571 Alpha virt. eigenvalues -- 0.88409 0.88841 0.89913 0.92314 0.93733 Alpha virt. eigenvalues -- 0.94190 0.97439 1.01303 1.03418 1.05013 Alpha virt. eigenvalues -- 1.06972 1.07180 1.08565 1.12500 1.14580 Alpha virt. eigenvalues -- 1.15912 1.16448 1.17924 1.20940 1.21183 Alpha virt. eigenvalues -- 1.23679 1.24178 1.24472 1.27803 1.28581 Alpha virt. eigenvalues -- 1.29420 1.31632 1.32835 1.35708 1.37067 Alpha virt. eigenvalues -- 1.37146 1.37317 1.38967 1.39436 1.46488 Alpha virt. eigenvalues -- 1.47144 1.49347 1.51119 1.52311 1.55722 Alpha virt. eigenvalues -- 1.56189 1.59947 1.60008 1.61179 1.61996 Alpha virt. eigenvalues -- 1.64227 1.66564 1.68062 1.72007 1.74935 Alpha virt. eigenvalues -- 1.76821 1.79383 1.81597 1.84159 1.89260 Alpha virt. eigenvalues -- 1.89662 1.92931 1.94624 1.97034 2.01624 Alpha virt. eigenvalues -- 2.03162 2.06177 2.12800 2.18811 2.20005 Alpha virt. eigenvalues -- 2.23105 2.23262 2.26206 2.29945 2.32866 Alpha virt. eigenvalues -- 2.36368 2.37170 2.38674 2.41085 2.44952 Alpha virt. eigenvalues -- 2.54666 2.60113 2.61660 2.67386 2.67687 Alpha virt. eigenvalues -- 2.68116 2.70584 2.70828 2.73450 2.75857 Alpha virt. eigenvalues -- 2.77149 2.78011 2.78831 2.83284 2.83413 Alpha virt. eigenvalues -- 2.89404 2.89715 2.89942 2.95221 3.00936 Alpha virt. eigenvalues -- 3.02063 3.04251 3.09917 3.11861 3.13637 Alpha virt. eigenvalues -- 3.15571 3.16890 3.17862 3.19514 3.21011 Alpha virt. eigenvalues -- 3.26554 3.27413 3.28262 3.29599 3.29933 Alpha virt. eigenvalues -- 3.30025 3.31733 3.36839 3.39443 3.43183 Alpha virt. eigenvalues -- 3.43675 3.44596 3.46459 3.47639 3.51281 Alpha virt. eigenvalues -- 3.51671 3.52834 3.57602 3.58045 3.59116 Alpha virt. eigenvalues -- 3.59470 3.61196 3.61954 3.63713 3.65943 Alpha virt. eigenvalues -- 3.69229 3.71689 3.76141 3.77751 3.78550 Alpha virt. eigenvalues -- 3.82168 3.88615 3.89585 3.90474 3.92102 Alpha virt. eigenvalues -- 3.94434 3.95437 3.97377 4.00182 4.05898 Alpha virt. eigenvalues -- 4.07967 4.16730 4.19517 4.20537 4.27684 Alpha virt. eigenvalues -- 4.52405 4.56495 4.65164 4.82444 4.89275 Alpha virt. eigenvalues -- 5.11081 5.18344 5.30185 5.45326 5.57490 Alpha virt. eigenvalues -- 5.93423 6.22694 6.78423 6.91516 6.93275 Alpha virt. eigenvalues -- 7.01042 7.05872 7.10887 7.22283 7.27764 Alpha virt. eigenvalues -- 7.44105 7.49837 23.77492 24.05028 24.08631 Alpha virt. eigenvalues -- 24.09134 24.14341 24.22053 24.22353 24.30850 Alpha virt. eigenvalues -- 50.10883 50.18260 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.058759 0.166070 0.095915 -0.277609 0.015271 -0.005756 2 O 0.166070 8.361115 0.100524 -0.124571 -0.029572 -0.011788 3 C 0.095915 0.100524 6.820320 -2.098003 0.684101 -0.290012 4 C -0.277609 -0.124571 -2.098003 8.268520 -0.445465 0.292817 5 C 0.015271 -0.029572 0.684101 -0.445465 6.980834 -0.332979 6 C -0.005756 -0.011788 -0.290012 0.292817 -0.332979 5.765690 7 C -0.001015 0.003834 0.069200 -0.258384 -0.019148 0.485178 8 C -0.021912 0.069374 -0.546363 0.616746 0.047953 0.321956 9 C -0.014457 -0.009741 0.444095 -0.435159 -1.083686 -0.277165 10 H 0.000939 0.004699 0.014512 -0.024146 -0.006235 0.000822 11 H 0.000130 0.000139 0.007698 0.008978 0.001911 0.001476 12 H 0.000012 0.000000 0.003214 0.002053 0.011577 -0.035308 13 H 0.000021 0.000051 0.005594 0.014121 -0.024615 0.372031 14 H 0.000589 0.000860 0.012743 -0.022908 0.403059 -0.057363 15 O -0.034936 -0.090822 0.377878 -0.055912 -0.038924 0.035926 16 H 0.393755 -0.061343 0.009944 0.028780 0.003736 0.000905 17 H 0.430644 -0.038250 -0.001399 0.000420 -0.004575 -0.001008 18 H 0.430644 -0.038250 -0.001399 0.000420 -0.004575 -0.001008 7 8 9 10 11 12 1 C -0.001015 -0.021912 -0.014457 0.000939 0.000130 0.000012 2 O 0.003834 0.069374 -0.009741 0.004699 0.000139 0.000000 3 C 0.069200 -0.546363 0.444095 0.014512 0.007698 0.003214 4 C -0.258384 0.616746 -0.435159 -0.024146 0.008978 0.002053 5 C -0.019148 0.047953 -1.083686 -0.006235 0.001911 0.011577 6 C 0.485178 0.321956 -0.277165 0.000822 0.001476 -0.035308 7 C 4.905445 0.506449 0.055713 0.003384 -0.020892 0.388883 8 C 0.506449 6.989146 -2.056964 -0.035289 0.357234 -0.031740 9 C 0.055713 -2.056964 9.228586 0.391649 -0.011940 0.005064 10 H 0.003384 -0.035289 0.391649 0.500194 -0.004286 -0.000252 11 H -0.020892 0.357234 -0.011940 -0.004286 0.536868 -0.004710 12 H 0.388883 -0.031740 0.005064 -0.000252 -0.004710 0.537238 13 H -0.026999 0.006790 -0.002097 0.000060 -0.000254 -0.004672 14 H 0.010686 -0.007460 0.008931 -0.000259 0.000065 -0.000240 15 O -0.004062 0.036163 -0.027486 0.000279 -0.000010 0.000003 16 H -0.000187 0.001019 -0.007339 0.000101 0.000000 0.000000 17 H 0.000172 -0.001470 0.003111 -0.000043 0.000000 0.000000 18 H 0.000172 -0.001470 0.003111 -0.000043 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000021 0.000589 -0.034936 0.393755 0.430644 0.430644 2 O 0.000051 0.000860 -0.090822 -0.061343 -0.038250 -0.038250 3 C 0.005594 0.012743 0.377878 0.009944 -0.001399 -0.001399 4 C 0.014121 -0.022908 -0.055912 0.028780 0.000420 0.000420 5 C -0.024615 0.403059 -0.038924 0.003736 -0.004575 -0.004575 6 C 0.372031 -0.057363 0.035926 0.000905 -0.001008 -0.001008 7 C -0.026999 0.010686 -0.004062 -0.000187 0.000172 0.000172 8 C 0.006790 -0.007460 0.036163 0.001019 -0.001470 -0.001470 9 C -0.002097 0.008931 -0.027486 -0.007339 0.003111 0.003111 10 H 0.000060 -0.000259 0.000279 0.000101 -0.000043 -0.000043 11 H -0.000254 0.000065 -0.000010 0.000000 0.000000 0.000000 12 H -0.004672 -0.000240 0.000003 0.000000 0.000000 0.000000 13 H 0.534849 -0.003941 0.000027 0.000000 0.000000 0.000000 14 H -0.003941 0.488275 0.005260 -0.000002 0.000011 0.000011 15 O 0.000027 0.005260 8.282870 0.003904 -0.008580 -0.008580 16 H 0.000000 -0.000002 0.003904 0.518109 -0.024718 -0.024718 17 H 0.000000 0.000011 -0.008580 -0.024718 0.508917 -0.032430 18 H 0.000000 0.000011 -0.008580 -0.024718 -0.032430 0.508917 Mulliken charges: 1 1 C -0.237065 2 O -0.302328 3 C 0.291436 4 C 0.509301 5 C -0.158667 6 C -0.264414 7 C -0.098428 8 C -0.250163 9 C -0.214225 10 H 0.153914 11 H 0.127594 12 H 0.128877 13 H 0.129033 14 H 0.161684 15 O -0.472997 16 H 0.158055 17 H 0.169196 18 H 0.169196 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.259382 2 O -0.302328 3 C 0.291436 4 C 0.509301 5 C 0.003017 6 C -0.135381 7 C 0.030449 8 C -0.122569 9 C -0.060311 15 O -0.472997 Electronic spatial extent (au): = 1608.8431 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.8917 Y= -0.2358 Z= 0.0000 Tot= 1.9064 Quadrupole moment (field-independent basis, Debye-Ang): XX= -59.3735 YY= -45.1427 ZZ= -61.1568 XY= 1.5916 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.1492 YY= 10.0816 ZZ= -5.9325 XY= 1.5916 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 19.1502 YYY= -26.3333 ZZZ= 0.0000 XYY= -9.0216 XXY= 3.6904 XXZ= 0.0000 XZZ= -8.4244 YZZ= -12.6901 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -675.1946 YYYY= -1200.0427 ZZZZ= -73.0296 XXXY= -241.9091 XXXZ= 0.0000 YYYX= -196.6992 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -315.1425 XXZZ= -132.0664 YYZZ= -259.8389 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -82.8755 N-N= 4.914957793616D+02 E-N=-2.056606586624D+03 KE= 4.584328626162D+02 Symmetry A' KE= 4.418215088734D+02 Symmetry A" KE= 1.661135374277D+01 1\1\GINC-COMPUTE-0-3\SP\RM062X\6-311+G(2d,p)\C8H8O2\ZDANOVSKAIA\31-May -2017\0\\#N M062X/6-311+G(2d,p) NMR Geom=Connectivity\\11. Methyl benz oate\\0,1\C\O,1,1.427425183\C,2,1.341273934,1,114.7702943\C,3,1.489715 096,2,112.7692881,1,180.,0\C,4,1.39151682,3,117.7473891,2,180.,0\C,5,1 .385921904,4,119.8958992,3,180.,0\C,6,1.389910382,5,119.9235266,4,0.,0 \C,7,1.389112796,6,120.1906342,5,0.,0\C,4,1.391795913,5,120.2283335,6, 0.,0\H,9,1.081503385,4,119.6187389,5,180.,0\H,8,1.082576662,9,119.8564 298,4,180.,0\H,7,1.083130949,6,119.9193288,5,180.,0\H,6,1.082526327,7, 120.0972791,8,180.,0\H,5,1.082522267,6,121.4416107,7,180.,0\O,3,1.2026 04242,4,124.2574313,5,0.,0\H,1,1.085969289,2,105.8182273,3,180.,0\H,1, 1.089116488,2,110.22398,3,-60.2038469,0\H,1,1.089116488,2,110.22398,3, 60.2038469,0\\Version=EM64L-G09RevD.01\State=1-A'\HF=-460.0763294\RMSD =5.461e-09\Dipole=-0.6630474,0.,0.3505858\Quadrupole=-0.7201118,-4.410 6522,5.130764,0.,4.563708,0.\PG=CS [SG(C8H6O2),X(H2)]\\@ NOT WHAT WE DID SHALL BE THE TEST WHEN ACT AND WILL ARE DONE, BUT WHAT OUR LORD INFERS WE WOULD- HAD WE DIVINER BEEN. EMILY DICKINSON POEMS NO. CLXXV Job cpu time: 0 days 0 hours 20 minutes 51.0 seconds. File lengths (MBytes): RWF= 60 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 09 at Wed May 31 10:16:59 2017.