Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/341943/Gau-14770.inp" -scrdir="/scratch/webmo-13362/341943/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 14771. 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 28-Feb-2019 ****************************************** --------------------------------------- #N B3LYP/6-31G(d) NMR Geom=Connectivity --------------------------------------- 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=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; --------------- Propyl benzoate --------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 H 3 B3 2 A2 1 D1 0 H 3 B4 2 A3 1 D2 0 H 3 B5 2 A4 1 D3 0 H 2 B6 1 A5 3 D4 0 H 2 B7 1 A6 3 D5 0 O 1 B8 2 A7 3 D6 0 C 9 B9 1 A8 2 D7 0 C 10 B10 9 A9 1 D8 0 C 11 B11 10 A10 9 D9 0 C 12 B12 11 A11 10 D10 0 C 13 B13 12 A12 11 D11 0 C 14 B14 13 A13 12 D12 0 C 15 B15 14 A14 13 D13 0 H 16 B16 15 A15 14 D14 0 H 15 B17 14 A16 13 D15 0 H 14 B18 13 A17 12 D16 0 H 13 B19 12 A18 11 D17 0 H 12 B20 11 A19 16 D18 0 O 10 B21 11 A20 12 D19 0 H 1 B22 2 A21 3 D20 0 H 1 B23 2 A22 3 D21 0 Variables: B1 1.54 B2 1.54 B3 1.09 B4 1.09 B5 1.09 B6 1.09 B7 1.09 B8 1.5 B9 1.5 B10 1.54 B11 1.4245 B12 1.4245 B13 1.4245 B14 1.4245 B15 1.4245 B16 1.09 B17 1.09 B18 1.09 B19 1.09 B20 1.09 B21 1.275 B22 1.09 B23 1.09 A1 109.47122 A2 109.47122 A3 109.47122 A4 109.47122 A5 109.47122 A6 109.47122 A7 109.47122 A8 120. A9 120. A10 120. A11 120. A12 120. A13 120. A14 120. A15 120. A16 120. A17 120. A18 120. A19 120. A20 120. A21 109.47122 A22 109.47122 D1 -180. D2 -60. D3 60. D4 120. D5 -120. D6 180. D7 180. D8 180. D9 180. D10 180. D11 0. D12 0. D13 0. D14 180. D15 -180. D16 180. D17 180. D18 -180. D19 0. D20 60. D21 -60. 9 tetrahedral angles replaced. 9 tetrahedral angles replaced. 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 1.540000 3 6 0 1.451926 0.000000 2.053333 4 1 0 1.451926 0.000000 3.143333 5 1 0 1.965757 -0.889981 1.690000 6 1 0 1.965757 0.889981 1.690000 7 1 0 -0.513831 0.889981 1.903333 8 1 0 -0.513831 -0.889981 1.903333 9 8 0 -1.414214 0.000000 -0.500000 10 6 0 -1.688308 0.000000 -1.974745 11 6 0 -3.140234 0.000000 -2.488078 12 6 0 -3.400532 0.000000 -3.888594 13 6 0 -4.743563 0.000000 -4.363428 14 6 0 -5.826297 0.000000 -3.437745 15 6 0 -5.565999 0.000000 -2.037229 16 6 0 -4.222967 0.000000 -1.562395 17 1 0 -4.023792 0.000000 -0.490748 18 1 0 -6.394485 0.000000 -1.328914 19 1 0 -6.853958 0.000000 -3.801078 20 1 0 -4.942738 0.000000 -5.435076 21 1 0 -2.572045 0.000000 -4.596909 22 8 0 -0.719206 0.000000 -2.803278 23 1 0 0.513831 -0.889981 -0.363333 24 1 0 0.513831 0.889981 -0.363333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540000 0.000000 3 C 2.514809 1.540000 0.000000 4 H 3.462461 2.163046 1.090000 0.000000 5 H 2.740870 2.163046 1.090000 1.779963 0.000000 6 H 2.740870 2.163046 1.090000 1.779963 1.779963 7 H 2.163046 1.090000 2.163046 2.488748 3.059760 8 H 2.163046 1.090000 2.163046 2.488748 2.488748 9 O 1.500000 2.482257 3.838524 4.635583 4.124605 10 C 2.598076 3.899207 5.107493 6.004647 5.251153 11 C 4.006445 5.107493 6.458510 7.266411 6.657292 12 C 5.165731 6.405720 7.671561 8.543673 7.791651 13 C 6.445222 7.573100 8.919580 9.733219 9.080255 14 C 6.764896 7.663137 9.117262 9.812396 9.370268 15 C 5.927111 6.616412 8.123051 8.722929 8.450541 16 C 4.502725 5.240068 6.728886 7.372130 7.047726 17 H 4.053608 4.507198 6.037867 6.571912 6.436025 18 H 6.531114 7.008574 8.544341 9.031454 8.933060 19 H 7.837407 8.689296 10.161784 10.826475 10.427434 20 H 7.346476 8.548821 9.847233 10.699571 9.964240 21 H 5.267541 6.654101 7.772906 8.723743 7.804418 22 O 2.894067 4.402422 5.319820 6.330561 5.309486 23 H 1.090000 2.163046 2.740870 3.737486 2.514809 24 H 1.090000 2.163046 2.740870 3.737486 3.080996 6 7 8 9 10 6 H 0.000000 7 H 2.488748 0.000000 8 H 3.059760 1.779963 0.000000 9 O 4.124605 2.716389 2.716389 0.000000 10 C 5.251153 4.148609 4.148609 1.500000 0.000000 11 C 6.657292 5.193703 5.193703 2.632793 1.540000 12 C 7.791651 6.532345 6.532345 3.927853 2.567982 13 C 9.080255 7.612818 7.612818 5.100063 3.878194 14 C 9.370268 7.585610 7.585610 5.300643 4.389000 15 C 8.450541 6.468732 6.468732 4.427233 3.878194 16 C 7.047726 5.153740 5.153740 3.002962 2.567982 17 H 6.436025 4.340912 4.340912 2.609595 2.767081 18 H 8.933060 6.769164 6.769164 5.048783 4.750285 19 H 10.427434 8.574940 8.574940 6.363014 5.479000 20 H 9.964240 8.617397 8.617397 6.066750 4.750285 21 H 7.804418 6.876152 6.876151 4.257374 2.767081 22 O 5.309486 4.794417 4.794417 2.405852 1.275000 23 H 3.080996 3.059760 2.488748 2.127933 2.870214 24 H 2.514809 2.488748 3.059760 2.127933 2.870214 11 12 13 14 15 11 C 0.000000 12 C 1.424500 0.000000 13 C 2.467306 1.424500 0.000000 14 C 2.849000 2.467306 1.424500 0.000000 15 C 2.467306 2.849000 2.467306 1.424500 0.000000 16 C 1.424500 2.467306 2.849000 2.467306 1.424500 17 H 2.184034 3.454536 3.939000 3.454536 2.184034 18 H 3.454536 3.939000 3.454536 2.184034 1.090000 19 H 3.939000 3.454536 2.184034 1.090000 2.184034 20 H 3.454536 2.184034 1.090000 2.184034 3.454536 21 H 2.184034 1.090000 2.184034 3.454536 3.939000 22 O 2.441460 2.892649 4.316192 5.146350 4.906957 23 H 4.319583 5.342449 6.665809 7.102203 6.368541 24 H 4.319583 5.342449 6.665809 7.102203 6.368541 16 17 18 19 20 16 C 0.000000 17 H 1.090000 0.000000 18 H 2.184034 2.514500 0.000000 19 H 3.454536 4.355242 2.514500 0.000000 20 H 3.939000 5.029000 4.355242 2.514500 0.000000 21 H 3.454536 4.355242 5.029000 4.355242 2.514500 22 O 3.717006 4.033371 5.863663 6.215367 4.976402 23 H 4.966596 4.625832 7.032016 8.178904 7.502585 24 H 4.966596 4.625832 7.032016 8.178904 7.502585 21 22 23 24 21 H 0.000000 22 O 2.578783 0.000000 23 H 5.313930 2.875026 0.000000 24 H 5.313930 2.875026 1.779963 0.000000 Stoichiometry C10H12O2 Framework group CS[SG(C10H6O2),X(H6)] Deg. of freedom 42 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 -0.631793 2.625367 0.000000 2 6 0 -2.083719 3.138701 0.000000 3 6 0 -2.083719 4.678701 0.000000 4 1 0 -3.111381 5.042034 0.000000 5 1 0 -1.569888 5.042034 0.889981 6 1 0 -1.569888 5.042034 -0.889981 7 1 0 -2.597550 2.775367 -0.889981 8 1 0 -2.597550 2.775367 0.889981 9 8 0 -0.631793 1.125367 0.000000 10 6 0 0.667245 0.375367 0.000000 11 6 0 0.667245 -1.164633 0.000000 12 6 0 1.900898 -1.876883 0.000000 13 6 0 1.900898 -3.301383 0.000000 14 6 0 0.667245 -4.013633 0.000000 15 6 0 -0.566408 -3.301383 0.000000 16 6 0 -0.566408 -1.876883 0.000000 17 1 0 -1.510376 -1.331883 0.000000 18 1 0 -1.510376 -3.846383 0.000000 19 1 0 0.667245 -5.103633 0.000000 20 1 0 2.844866 -3.846383 0.000000 21 1 0 2.844866 -1.331883 0.000000 22 8 0 1.771427 1.012867 0.000000 23 1 0 -0.117962 2.988701 0.889981 24 1 0 -0.117962 2.988701 -0.889981 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6089112 0.3693891 0.3255717 Standard basis: 6-31G(d) (6D, 7F) There are 150 symmetry adapted cartesian basis functions of A' symmetry. There are 54 symmetry adapted cartesian basis functions of A" symmetry. There are 150 symmetry adapted basis functions of A' symmetry. There are 54 symmetry adapted basis functions of A" symmetry. 204 basis functions, 384 primitive gaussians, 204 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 630.6276770576 Hartrees. NAtoms= 24 NActive= 24 NUniq= 21 SFac= 1.31D+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= 204 RedAO= T EigKep= 8.03D-04 NBF= 150 54 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 150 54 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 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") (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') 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(RB3LYP) = -538.727482484 A.U. after 16 cycles NFock= 16 Conv=0.38D-08 -V/T= 2.0115 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 204 NBasis= 204 NAE= 44 NBE= 44 NFC= 0 NFV= 0 NROrb= 204 NOA= 44 NOB= 44 NVA= 160 NVB= 160 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= 24 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= 2.35D-13 3.33D-08 XBig12= 4.01D+01 1.61D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 2.35D-13 3.33D-08 XBig12= 1.12D-01 1.76D-01. 3 vectors produced by pass 2 Test12= 2.35D-13 3.33D-08 XBig12= 5.47D-04 1.05D-02. 3 vectors produced by pass 3 Test12= 2.35D-13 3.33D-08 XBig12= 1.54D-06 3.30D-04. 3 vectors produced by pass 4 Test12= 2.35D-13 3.33D-08 XBig12= 3.72D-09 1.26D-05. 3 vectors produced by pass 5 Test12= 2.35D-13 3.33D-08 XBig12= 5.54D-12 8.44D-07. 2 vectors produced by pass 6 Test12= 2.35D-13 3.33D-08 XBig12= 2.46D-14 4.76D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 20 with 3 vectors. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 C Isotropic = 115.5861 Anisotropy = 70.2908 XX= 102.7979 YX= -17.8975 ZX= 0.0000 XY= -2.7993 YY= 160.6513 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 83.3090 Eigenvalues: 83.3090 101.0026 162.4466 2 C Isotropic = 165.3935 Anisotropy = 13.2126 XX= 171.7365 YX= -4.5941 ZX= 0.0000 XY= 1.5312 YY= 173.2506 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 151.1934 Eigenvalues: 151.1934 170.7852 174.2019 3 C Isotropic = 178.3626 Anisotropy = 16.9624 XX= 174.0844 YX= 2.0161 ZX= 0.0000 XY= -3.5838 YY= 189.6314 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 171.3719 Eigenvalues: 171.3719 174.0450 189.6709 4 H Isotropic = 31.0579 Anisotropy = 9.5477 XX= 34.2497 YX= -3.5258 ZX= 0.0000 XY= -4.6672 YY= 32.1347 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 26.7893 Eigenvalues: 26.7893 28.9614 37.4230 5 H Isotropic = 31.4249 Anisotropy = 8.2360 XX= 29.0420 YX= 0.6877 ZX= 2.6231 XY= 1.0543 YY= 32.9237 ZY= 3.9955 XZ= 2.2235 YZ= 3.2244 ZZ= 32.3091 Eigenvalues: 27.4940 29.8652 36.9156 6 H Isotropic = 31.4249 Anisotropy = 8.2360 XX= 29.0420 YX= 0.6877 ZX= -2.6231 XY= 1.0543 YY= 32.9237 ZY= -3.9955 XZ= -2.2235 YZ= -3.2244 ZZ= 32.3091 Eigenvalues: 27.4940 29.8652 36.9156 7 H Isotropic = 30.4117 Anisotropy = 6.7425 XX= 30.3486 YX= 0.6324 ZX= 3.9631 XY= 0.4060 YY= 30.9233 ZY= 2.7232 XZ= 3.5606 YZ= 1.7924 ZZ= 29.9633 Eigenvalues: 26.0199 30.3085 34.9067 8 H Isotropic = 30.4117 Anisotropy = 6.7425 XX= 30.3486 YX= 0.6324 ZX= -3.9631 XY= 0.4060 YY= 30.9233 ZY= -2.7232 XZ= -3.5606 YZ= -1.7924 ZZ= 29.9633 Eigenvalues: 26.0199 30.3085 34.9067 9 O Isotropic = 72.1763 Anisotropy = 252.3127 XX= 156.0531 YX= -243.0492 ZX= 0.0000 XY= -80.0317 YY= -69.0520 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 129.5277 Eigenvalues: -153.3836 129.5277 240.3847 10 C Isotropic = 3.6816 Anisotropy = 79.0250 XX= 13.5183 YX= 89.7903 ZX= 0.0000 XY= 47.7981 YY= -54.0907 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 51.6171 Eigenvalues: -96.9373 51.6171 56.3649 11 C Isotropic = 58.2522 Anisotropy = 140.8909 XX= 48.0629 YX= 2.8895 ZX= 0.0000 XY= 8.6354 YY= -25.4858 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 152.1794 Eigenvalues: -25.9346 48.5116 152.1794 12 C Isotropic = 59.6444 Anisotropy = 176.2571 XX= -23.0699 YX= -21.2791 ZX= 0.0000 XY= -32.6055 YY= 24.8540 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 177.1492 Eigenvalues: -35.1644 36.9484 177.1492 13 C Isotropic = 61.7034 Anisotropy = 169.4921 XX= -16.8096 YX= 36.7383 ZX= 0.0000 XY= 36.9262 YY= 27.2217 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 174.6981 Eigenvalues: -37.7044 48.1165 174.6981 14 C Isotropic = 57.8601 Anisotropy = 178.2517 XX= 41.6384 YX= -0.8074 ZX= 0.0000 XY= -0.1849 YY= -44.7527 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 176.6945 Eigenvalues: -44.7556 41.6413 176.6945 15 C Isotropic = 61.9023 Anisotropy = 169.7217 XX= -16.5101 YX= -37.0872 ZX= 0.0000 XY= -37.2364 YY= 27.1668 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 175.0500 Eigenvalues: -37.7752 48.4319 175.0500 16 C Isotropic = 60.1020 Anisotropy = 175.9004 XX= -18.5908 YX= 23.2236 ZX= 0.0000 XY= 36.0080 YY= 21.5278 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 177.3689 Eigenvalues: -34.3011 37.2382 177.3689 17 H Isotropic = 24.0108 Anisotropy = 8.0271 XX= 23.7600 YX= 1.5764 ZX= 0.0000 XY= 2.4009 YY= 28.6563 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 19.6161 Eigenvalues: 19.6161 23.0540 29.3622 18 H Isotropic = 24.6042 Anisotropy = 5.2459 XX= 24.9896 YX= -1.4919 ZX= 0.0000 XY= -1.4469 YY= 27.4076 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 21.4154 Eigenvalues: 21.4154 24.2958 28.1015 19 H Isotropic = 24.4809 Anisotropy = 4.8274 XX= 27.6966 YX= -0.1110 ZX= 0.0000 XY= -0.0823 YY= 24.1080 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 21.6381 Eigenvalues: 21.6381 24.1054 27.6992 20 H Isotropic = 24.5055 Anisotropy = 4.9264 XX= 25.0742 YX= 1.4173 ZX= 0.0000 XY= 1.2901 YY= 27.1149 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 21.3273 Eigenvalues: 21.3273 24.3994 27.7897 21 H Isotropic = 23.8057 Anisotropy = 6.8344 XX= 24.3814 YX= -2.0115 ZX= 0.0000 XY= -2.1106 YY= 27.2948 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 19.7408 Eigenvalues: 19.7408 23.3142 28.3620 22 O Isotropic = -164.2663 Anisotropy = 652.7192 XX= -429.3287 YX= -28.6654 ZX= 0.0000 XY= -59.2121 YY= -334.3500 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 270.8799 Eigenvalues: -446.5376 -317.1412 270.8799 23 H Isotropic = 27.8904 Anisotropy = 4.5990 XX= 27.8231 YX= -1.6464 ZX= 2.2002 XY= -0.9267 YY= 30.2204 ZY= 2.3284 XZ= 2.1949 YZ= 1.2504 ZZ= 25.6278 Eigenvalues: 23.5445 29.1704 30.9564 24 H Isotropic = 27.8904 Anisotropy = 4.5990 XX= 27.8231 YX= -1.6464 ZX= -2.2002 XY= -0.9267 YY= 30.2204 ZY= -2.3284 XZ= -2.1949 YZ= -1.2504 ZZ= 25.6278 Eigenvalues: 23.5445 29.1704 30.9564 End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.17631 -19.13911 -10.32956 -10.23965 -10.22584 Alpha occ. eigenvalues -- -10.21196 -10.21099 -10.21040 -10.20872 -10.20812 Alpha occ. eigenvalues -- -10.18959 -10.18248 -1.03505 -0.97375 -0.85205 Alpha occ. eigenvalues -- -0.78818 -0.75934 -0.74802 -0.68616 -0.63148 Alpha occ. eigenvalues -- -0.61082 -0.59308 -0.55823 -0.51753 -0.48551 Alpha occ. eigenvalues -- -0.48407 -0.45636 -0.44567 -0.43936 -0.42739 Alpha occ. eigenvalues -- -0.42303 -0.42232 -0.39003 -0.37066 -0.36616 Alpha occ. eigenvalues -- -0.35693 -0.35667 -0.35353 -0.34481 -0.32986 Alpha occ. eigenvalues -- -0.28281 -0.26347 -0.25870 -0.25636 Alpha virt. eigenvalues -- -0.05611 -0.01569 0.03731 0.06743 0.08841 Alpha virt. eigenvalues -- 0.10095 0.13807 0.13825 0.14541 0.15096 Alpha virt. eigenvalues -- 0.15530 0.15677 0.16927 0.17525 0.18262 Alpha virt. eigenvalues -- 0.18787 0.19497 0.20408 0.22959 0.24494 Alpha virt. eigenvalues -- 0.25665 0.27675 0.28538 0.28917 0.34243 Alpha virt. eigenvalues -- 0.36286 0.46135 0.50120 0.50936 0.50978 Alpha virt. eigenvalues -- 0.52027 0.53613 0.54563 0.54652 0.54802 Alpha virt. eigenvalues -- 0.55471 0.57219 0.57852 0.59185 0.59508 Alpha virt. eigenvalues -- 0.59715 0.60558 0.62078 0.63674 0.64239 Alpha virt. eigenvalues -- 0.65039 0.65557 0.66945 0.69199 0.74996 Alpha virt. eigenvalues -- 0.78595 0.79176 0.81326 0.82094 0.82584 Alpha virt. eigenvalues -- 0.83564 0.85322 0.85862 0.86827 0.88924 Alpha virt. eigenvalues -- 0.90067 0.90237 0.91759 0.91943 0.93855 Alpha virt. eigenvalues -- 0.95056 0.96033 0.97162 0.98168 0.99478 Alpha virt. eigenvalues -- 1.00421 1.05317 1.08627 1.09491 1.12143 Alpha virt. eigenvalues -- 1.13828 1.16340 1.21778 1.24165 1.24454 Alpha virt. eigenvalues -- 1.30793 1.31808 1.34935 1.38632 1.38640 Alpha virt. eigenvalues -- 1.42297 1.42560 1.43658 1.45533 1.47565 Alpha virt. eigenvalues -- 1.49494 1.50476 1.50484 1.51323 1.60776 Alpha virt. eigenvalues -- 1.62459 1.71598 1.75276 1.75789 1.77614 Alpha virt. eigenvalues -- 1.79432 1.83936 1.85496 1.86336 1.87028 Alpha virt. eigenvalues -- 1.89135 1.90209 1.93212 1.95387 1.97229 Alpha virt. eigenvalues -- 1.98108 1.99345 2.00688 2.02814 2.05687 Alpha virt. eigenvalues -- 2.07811 2.09814 2.10871 2.11429 2.15145 Alpha virt. eigenvalues -- 2.19907 2.19937 2.25369 2.25928 2.26674 Alpha virt. eigenvalues -- 2.30909 2.33546 2.34052 2.35298 2.40440 Alpha virt. eigenvalues -- 2.42605 2.51936 2.53835 2.54172 2.56032 Alpha virt. eigenvalues -- 2.58015 2.61453 2.66777 2.68614 2.69193 Alpha virt. eigenvalues -- 2.70142 2.73770 2.84800 2.89009 2.92771 Alpha virt. eigenvalues -- 2.98625 3.09928 3.32480 3.93399 4.02778 Alpha virt. eigenvalues -- 4.07001 4.09300 4.14258 4.19470 4.27279 Alpha virt. eigenvalues -- 4.30776 4.32940 4.41169 4.48543 4.66500 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.831994 0.379884 -0.046272 0.004011 -0.004699 -0.004699 2 C 0.379884 5.010756 0.354010 -0.027741 -0.036670 -0.036670 3 C -0.046272 0.354010 5.077800 0.377160 0.379075 0.379075 4 H 0.004011 -0.027741 0.377160 0.554214 -0.028334 -0.028334 5 H -0.004699 -0.036670 0.379075 -0.028334 0.564932 -0.030860 6 H -0.004699 -0.036670 0.379075 -0.028334 -0.030860 0.564932 7 H -0.034809 0.373141 -0.035276 -0.002958 0.005253 -0.004550 8 H -0.034809 0.373141 -0.035276 -0.002958 -0.004550 0.005253 9 O 0.184230 -0.029857 0.002103 -0.000040 -0.000006 -0.000006 10 C -0.006786 0.002673 -0.000037 0.000001 -0.000001 -0.000001 11 C 0.003285 -0.000008 0.000001 0.000000 0.000000 0.000000 12 C -0.000039 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C -0.000002 0.000000 0.000000 0.000000 0.000000 0.000000 16 C -0.000327 -0.000015 0.000000 0.000000 0.000000 0.000000 17 H -0.000330 0.000020 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H -0.000007 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.004496 0.000342 0.000008 0.000000 -0.000001 -0.000001 23 H 0.366190 -0.042547 -0.000367 -0.000125 0.005571 -0.000576 24 H 0.366190 -0.042547 -0.000367 -0.000125 -0.000576 0.005571 7 8 9 10 11 12 1 C -0.034809 -0.034809 0.184230 -0.006786 0.003285 -0.000039 2 C 0.373141 0.373141 -0.029857 0.002673 -0.000008 0.000000 3 C -0.035276 -0.035276 0.002103 -0.000037 0.000001 0.000000 4 H -0.002958 -0.002958 -0.000040 0.000001 0.000000 0.000000 5 H 0.005253 -0.004550 -0.000006 -0.000001 0.000000 0.000000 6 H -0.004550 0.005253 -0.000006 -0.000001 0.000000 0.000000 7 H 0.581539 -0.034893 0.002119 -0.000012 -0.000007 0.000000 8 H -0.034893 0.581539 0.002119 -0.000012 -0.000007 0.000000 9 O 0.002119 0.002119 8.341874 0.211100 -0.054110 0.002671 10 C -0.000012 -0.000012 0.211100 4.490603 0.335840 -0.030895 11 C -0.000007 -0.000007 -0.054110 0.335840 4.865553 0.510318 12 C 0.000000 0.000000 0.002671 -0.030895 0.510318 4.995680 13 C 0.000000 0.000000 -0.000009 0.004361 -0.025034 0.493817 14 C 0.000000 0.000000 -0.000002 0.000268 -0.030455 -0.031891 15 C 0.000000 0.000000 0.000208 0.003485 -0.018883 -0.034289 16 C -0.000001 -0.000001 0.001219 -0.038235 0.485475 -0.075063 17 H 0.000026 0.000026 0.009498 -0.007988 -0.036950 0.004325 18 H 0.000000 0.000000 -0.000001 -0.000106 0.003082 0.000557 19 H 0.000000 0.000000 0.000000 0.000005 0.000444 0.004042 20 H 0.000000 0.000000 0.000000 -0.000108 0.003152 -0.037680 21 H 0.000000 0.000000 0.000126 -0.006912 -0.035703 0.353069 22 O -0.000002 -0.000002 -0.067915 0.466409 -0.065780 0.000480 23 H 0.005864 -0.006630 -0.030732 -0.002935 -0.000012 -0.000005 24 H -0.006630 0.005864 -0.030732 -0.002935 -0.000012 -0.000005 13 14 15 16 17 18 1 C 0.000000 0.000000 -0.000002 -0.000327 -0.000330 0.000000 2 C 0.000000 0.000000 0.000000 -0.000015 0.000020 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 -0.000001 0.000026 0.000000 8 H 0.000000 0.000000 0.000000 -0.000001 0.000026 0.000000 9 O -0.000009 -0.000002 0.000208 0.001219 0.009498 -0.000001 10 C 0.004361 0.000268 0.003485 -0.038235 -0.007988 -0.000106 11 C -0.025034 -0.030455 -0.018883 0.485475 -0.036950 0.003082 12 C 0.493817 -0.031891 -0.034289 -0.075063 0.004325 0.000557 13 C 4.913135 0.527982 -0.028448 -0.034071 0.000252 0.004050 14 C 0.527982 4.869084 0.533479 -0.033554 0.003976 -0.041052 15 C -0.028448 0.533479 4.904594 0.495641 -0.040643 0.359427 16 C -0.034071 -0.033554 0.495641 5.027000 0.357529 -0.036940 17 H 0.000252 0.003976 -0.040643 0.357529 0.549202 -0.004301 18 H 0.004050 -0.041052 0.359427 -0.036940 -0.004301 0.578007 19 H -0.040739 0.359735 -0.040500 0.004087 -0.000132 -0.004539 20 H 0.361179 -0.040827 0.003971 0.000601 0.000011 -0.000148 21 H -0.039634 0.003833 0.000197 0.004980 -0.000130 0.000012 22 O 0.000670 -0.000005 -0.000059 0.003597 0.000121 0.000000 23 H 0.000000 0.000000 0.000000 0.000022 0.000019 0.000000 24 H 0.000000 0.000000 0.000000 0.000022 0.000019 0.000000 19 20 21 22 23 24 1 C 0.000000 0.000000 -0.000007 0.004496 0.366190 0.366190 2 C 0.000000 0.000000 0.000000 0.000342 -0.042547 -0.042547 3 C 0.000000 0.000000 0.000000 0.000008 -0.000367 -0.000367 4 H 0.000000 0.000000 0.000000 0.000000 -0.000125 -0.000125 5 H 0.000000 0.000000 0.000000 -0.000001 0.005571 -0.000576 6 H 0.000000 0.000000 0.000000 -0.000001 -0.000576 0.005571 7 H 0.000000 0.000000 0.000000 -0.000002 0.005864 -0.006630 8 H 0.000000 0.000000 0.000000 -0.000002 -0.006630 0.005864 9 O 0.000000 0.000000 0.000126 -0.067915 -0.030732 -0.030732 10 C 0.000005 -0.000108 -0.006912 0.466409 -0.002935 -0.002935 11 C 0.000444 0.003152 -0.035703 -0.065780 -0.000012 -0.000012 12 C 0.004042 -0.037680 0.353069 0.000480 -0.000005 -0.000005 13 C -0.040739 0.361179 -0.039634 0.000670 0.000000 0.000000 14 C 0.359735 -0.040827 0.003833 -0.000005 0.000000 0.000000 15 C -0.040500 0.003971 0.000197 -0.000059 0.000000 0.000000 16 C 0.004087 0.000601 0.004980 0.003597 0.000022 0.000022 17 H -0.000132 0.000011 -0.000130 0.000121 0.000019 0.000019 18 H -0.004539 -0.000148 0.000012 0.000000 0.000000 0.000000 19 H 0.579809 -0.004499 -0.000130 0.000000 0.000000 0.000000 20 H -0.004499 0.573858 -0.004177 0.000000 0.000000 0.000000 21 H -0.000130 -0.004177 0.541781 0.012141 -0.000001 -0.000001 22 O 0.000000 0.000000 0.012141 8.119545 0.004071 0.004071 23 H 0.000000 0.000000 -0.000001 0.004071 0.592048 -0.044848 24 H 0.000000 0.000000 -0.000001 0.004071 -0.044848 0.592048 Mulliken charges: 1 1 C -0.007500 2 C -0.277911 3 C -0.451637 4 H 0.155230 5 H 0.150865 6 H 0.150865 7 H 0.151197 8 H 0.151197 9 O -0.543856 10 C 0.582217 11 C 0.059813 12 C -0.155092 13 C -0.137512 14 C -0.120572 15 C -0.138178 16 C -0.161965 17 H 0.165451 18 H 0.141953 19 H 0.142415 20 H 0.144667 21 H 0.170554 22 O -0.482187 23 H 0.154993 24 H 0.154993 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.302485 2 C 0.024483 3 C 0.005324 9 O -0.543856 10 C 0.582217 11 C 0.059813 12 C 0.015462 13 C 0.007155 14 C 0.021843 15 C 0.003774 16 C 0.003486 22 O -0.482187 Electronic spatial extent (au): = 3323.8570 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.7180 Y= -1.1003 Z= 0.0000 Tot= 2.0401 Quadrupole moment (field-independent basis, Debye-Ang): XX= -69.1243 YY= -55.8574 ZZ= -72.4835 XY= -6.5435 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.3026 YY= 9.9644 ZZ= -6.6618 XY= -6.5435 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.8762 YYY= -12.6314 ZZZ= 0.0000 XYY= -5.1550 XXY= -11.0846 XXZ= 0.0000 XZZ= -1.7281 YZZ= 16.5399 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -910.6273 YYYY= -3193.8463 ZZZZ= -91.0615 XXXY= 478.6470 XXXZ= 0.0000 YYYX= 474.6637 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -677.8028 XXZZ= -179.1192 YYZZ= -615.0275 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 184.1031 N-N= 6.306276770576D+02 E-N=-2.513713703005D+03 KE= 5.326051605241D+02 Symmetry A' KE= 5.119496194839D+02 Symmetry A" KE= 2.065554104026D+01 1\1\GINC-COMPUTE-0-6\SP\RB3LYP\6-31G(d)\C10H12O2\AVANAARTSEN\28-Feb-20 19\0\\#N B3LYP/6-31G(d) NMR Geom=Connectivity\\Propyl benzoate\\0,1\C\ C,1,1.54\C,2,1.54,1,109.47122063\H,3,1.09,2,109.47122063,1,-179.999999 1,0\H,3,1.089999995,2,109.47122063,1,-59.99999982,0\H,3,1.089999995,2, 109.47122063,1,59.99999982,0\H,2,1.090000001,1,109.47122063,3,120.0000 001,0\H,2,1.090000001,1,109.47122063,3,-120.0000001,0\O,1,1.5,2,109.47 122063,3,179.9999988,0\C,9,1.5,1,120.,2,180.,0\C,10,1.54,9,120.,1,180. ,0\C,11,1.4245,10,120.,9,180.,0\C,12,1.4245,11,120.,10,179.9999991,0\C ,13,1.4245,12,120.,11,0.00000148,0\C,14,1.4245,13,120.,12,-0.00000085, 0\C,15,1.4245,14,120.,13,0.00000085,0\H,16,1.09,15,120.,14,180.,0\H,15 ,1.09,14,120.,13,-180.,0\H,14,1.09,13,120.,12,180.,0\H,13,1.09,12,120. ,11,180.,0\H,12,1.09,11,120.,16,-180.,0\O,10,1.275,11,120.,12,0.,0\H,1 ,1.090000001,2,109.47122063,3,59.99999988,0\H,1,1.090000001,2,109.4712 2063,3,-59.99999988,0\\Version=EM64L-G09RevD.01\State=1-A'\HF=-538.727 4825\RMSD=3.753e-09\Dipole=-0.6334206,0.,0.4929471\Quadrupole=3.254489 9,-4.952859,1.6983692,0.0000002,6.8836899,0.0000001\PG=CS [SG(C10H6O2) ,X(H6)]\\@ THE WISE MAN HAS THE POWER TO REASON AWAY WHAT A FOOL BELIEVES. - DOOBIE BROTHERS Job cpu time: 0 days 0 hours 2 minutes 9.9 seconds. File lengths (MBytes): RWF= 27 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 28 21:39:25 2019.