Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/262465/Gau-550489.inp" -scrdir="/scratch/webmo-1704971/262465/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 550491. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), 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). 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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 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 31-May-2025 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB -------------------------- #N B3LYP/6-311+G(2d,p) NMR -------------------------- 1/38=1,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,74=-5/1,2,3,8; 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; ----------------- C7H6O benzadehyde ----------------- 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 1 B5 2 A4 3 D3 0 H 6 B6 1 A5 2 D4 0 C 5 B7 6 A6 1 D5 0 O 8 B8 5 A7 6 D6 0 H 8 B9 5 A8 6 D7 0 H 4 B10 5 A9 6 D8 0 H 3 B11 4 A10 5 D9 0 H 2 B12 1 A11 6 D10 0 H 1 B13 2 A12 3 D11 0 Variables: B1 1.39569 B2 1.39125 B3 1.38975 B4 1.39608 B5 1.38572 B6 1.08299 B7 1.4788 B8 1.20979 B9 1.1104 B10 1.08508 B11 1.08319 B12 1.08369 B13 1.08338 A1 120.3388 A2 119.65252 A3 120.25154 A4 120.04452 A5 121.40023 A6 120.75919 A7 124.97657 A8 114.60381 A9 119.48673 A10 120.20322 A11 119.8229 A12 119.89676 D1 0. D2 0. D3 0. D4 180. D5 180. D6 0. D7 180. D8 180. D9 180. D10 180. D11 180. 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 1.395694 3 6 0 1.200721 0.000000 2.098430 4 6 0 2.404175 0.000000 1.403372 5 6 0 2.410093 0.000000 0.007301 6 6 0 1.199528 0.000000 -0.693791 7 1 0 1.225151 0.000000 -1.776478 8 6 0 3.701423 0.000000 -0.713327 9 8 0 3.823949 0.000000 -1.916891 10 1 0 4.597099 0.000000 -0.057011 11 1 0 3.346435 0.000000 1.941473 12 1 0 1.197043 0.000000 3.181612 13 1 0 -0.940176 0.000000 1.934637 14 1 0 -0.939206 0.000000 -0.539997 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395694 0.000000 3 C 2.417672 1.391247 0.000000 4 C 2.783795 2.404187 1.389751 0.000000 5 C 2.410104 2.781399 2.415657 1.396084 0.000000 6 C 1.385718 2.409319 2.792222 2.418526 1.398927 7 H 2.157978 3.400540 3.874985 3.391393 2.141484 8 C 3.769531 4.260106 3.762909 2.482592 1.478796 9 O 4.277506 5.059230 4.796262 3.611081 2.387783 10 H 4.597452 4.821169 4.022600 2.634698 2.187951 11 H 3.868842 3.390649 2.151447 1.085083 2.148896 12 H 3.399348 2.149980 1.083188 2.149256 3.398196 13 H 2.150989 1.083693 2.147153 3.386285 3.865091 14 H 1.083377 2.151513 3.397144 3.867154 3.393720 6 7 8 9 10 6 C 0.000000 7 H 1.082990 0.000000 8 C 2.501971 2.694849 0.000000 9 O 2.895437 2.602588 1.209785 0.000000 10 H 3.456729 3.785049 1.110399 2.014178 0.000000 11 H 3.399091 4.280537 2.678428 3.887800 2.357562 12 H 3.875404 4.958169 4.630600 5.735448 4.695642 13 H 3.389244 4.296629 5.343796 6.126268 5.884563 14 H 2.144257 2.492655 4.643865 4.958174 5.557333 11 12 13 14 11 H 0.000000 12 H 2.481497 0.000000 13 H 4.286616 2.474399 0.000000 14 H 4.952213 4.291146 2.474635 0.000000 Stoichiometry C7H6O Framework group CS[SG(C7H6O)] Deg. of freedom 25 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.755210 -1.717803 -0.000000 2 6 0 0.571512 -2.151129 -0.000000 3 6 0 1.612312 -1.227926 -0.000000 4 6 0 1.325243 0.131853 0.000000 5 6 0 -0.000000 0.570921 0.000000 6 6 0 -1.042294 -0.362149 -0.000000 7 1 0 -2.063521 -0.001647 -0.000000 8 6 0 -0.284092 2.022172 0.000000 9 8 0 -1.390138 2.512318 0.000000 10 1 0 0.617873 2.669817 0.000000 11 1 0 2.129298 0.860482 0.000000 12 1 0 2.640823 -1.567721 -0.000000 13 1 0 0.791922 -3.212171 -0.000000 14 1 0 -1.560120 -2.442941 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2726627 1.5653936 1.2070378 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 198 symmetry adapted cartesian basis functions of A' symmetry. There are 70 symmetry adapted cartesian basis functions of A" symmetry. There are 182 symmetry adapted basis functions of A' symmetry. There are 70 symmetry adapted basis functions of A" symmetry. 252 basis functions, 384 primitive gaussians, 268 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 321.5076937238 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+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= 252 RedAO= T EigKep= 3.26D-06 NBF= 182 70 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 182 70 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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') 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') 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) = -345.678048436 A.U. after 13 cycles NFock= 13 Conv=0.79D-08 -V/T= 2.0041 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 252 NBasis= 252 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 252 NOA= 28 NOB= 28 NVA= 224 NVB= 224 **** Warning!!: The largest alpha MO coefficient is 0.17026132D+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= 14 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 IDoP0=0 IntGTp=1. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 2.09D-13 3.33D-08 XBig12= 3.06D+01 2.90D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 2.09D-13 3.33D-08 XBig12= 1.21D-01 2.20D-01. 3 vectors produced by pass 2 Test12= 2.09D-13 3.33D-08 XBig12= 1.17D-03 1.45D-02. 3 vectors produced by pass 3 Test12= 2.09D-13 3.33D-08 XBig12= 2.16D-06 5.48D-04. 3 vectors produced by pass 4 Test12= 2.09D-13 3.33D-08 XBig12= 2.90D-09 1.43D-05. 3 vectors produced by pass 5 Test12= 2.09D-13 3.33D-08 XBig12= 6.97D-12 8.41D-07. 2 vectors produced by pass 6 Test12= 2.09D-13 3.33D-08 XBig12= 2.67D-14 4.78D-08. InvSVY: IOpt=1 It= 1 EMax= 1.67D-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 = 49.5899 Anisotropy = 186.9112 XX= -20.0067 YX= -49.9010 ZX= 0.0000 XY= -47.2935 YY= -5.4210 ZY= -0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 174.1973 Eigenvalues: -61.8553 36.4276 174.1973 2 C Isotropic = 43.9684 Anisotropy = 191.7135 XX= 26.0301 YX= 21.5847 ZX= -0.0000 XY= 19.5955 YY= -65.9023 ZY= -0.0000 XZ= -0.0000 YZ= 0.0000 ZZ= 171.7774 Eigenvalues: -70.3032 30.4310 171.7774 3 C Isotropic = 50.0123 Anisotropy = 185.5587 XX= -52.0427 YX= 31.4514 ZX= -0.0000 XY= 28.8122 YY= 28.3615 ZY= -0.0000 XZ= -0.0000 YZ= 0.0000 ZZ= 173.7181 Eigenvalues: -62.0814 38.4001 173.7181 4 C Isotropic = 43.8848 Anisotropy = 191.9359 XX= -23.0446 YX= -31.1106 ZX= 0.0000 XY= -48.5950 YY= -17.1432 ZY= -0.0000 XZ= -0.0000 YZ= 0.0000 ZZ= 171.8420 Eigenvalues: -60.0558 19.8680 171.8420 5 C Isotropic = 40.6534 Anisotropy = 185.3417 XX= 2.6719 YX= 14.2942 ZX= -0.0000 XY= 16.4820 YY= -44.9263 ZY= 0.0000 XZ= -0.0000 YZ= 0.0000 ZZ= 164.2145 Eigenvalues: -49.4678 7.2134 164.2145 6 C Isotropic = 50.9057 Anisotropy = 199.6937 XX= -52.2779 YX= 12.0873 ZX= 0.0000 XY= 22.0284 YY= 20.9602 ZY= -0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 184.0349 Eigenvalues: -56.0559 24.7383 184.0349 7 H Isotropic = 23.4645 Anisotropy = 6.1333 XX= 22.8895 YX= 0.6389 ZX= 0.0000 XY= 0.8709 YY= 27.4312 ZY= 0.0000 XZ= -0.0000 YZ= -0.0000 ZZ= 20.0729 Eigenvalues: 20.0729 22.7673 27.5534 8 C Isotropic = -12.9752 Anisotropy = 134.6899 XX= -39.1858 YX= -38.3504 ZX= -0.0000 XY= -34.3245 YY= -76.5579 ZY= 0.0000 XZ= -0.0000 YZ= 0.0000 ZZ= 76.8180 Eigenvalues: -98.7323 -17.0114 76.8180 9 O Isotropic = -308.3034 Anisotropy = 1025.0861 XX= -786.1940 YX= 180.0587 ZX= -0.0000 XY= 257.3267 YY= -513.8035 ZY= -0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 375.0873 Eigenvalues: -907.6334 -392.3641 375.0873 10 H Isotropic = 21.4343 Anisotropy = 2.8123 XX= 22.0569 YX= 1.3782 ZX= -0.0000 XY= -2.3142 YY= 23.1343 ZY= -0.0000 XZ= 0.0000 YZ= -0.0000 ZZ= 19.1118 Eigenvalues: 19.1118 21.8821 23.3092 11 H Isotropic = 24.0124 Anisotropy = 4.9864 XX= 24.5780 YX= -1.6926 ZX= -0.0000 XY= -2.6683 YY= 25.6134 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 21.8459 Eigenvalues: 21.8459 22.8547 27.3367 12 H Isotropic = 24.1645 Anisotropy = 5.4406 XX= 23.9636 YX= 1.4174 ZX= 0.0000 XY= 1.1721 YY= 27.3537 ZY= 0.0000 XZ= 0.0000 YZ= -0.0000 ZZ= 21.1763 Eigenvalues: 21.1763 23.5257 27.7916 13 H Isotropic = 24.0854 Anisotropy = 5.7496 XX= 27.7035 YX= 1.0590 ZX= 0.0000 XY= 0.9234 YY= 23.3467 ZY= 0.0000 XZ= -0.0000 YZ= 0.0000 ZZ= 21.2059 Eigenvalues: 21.2059 23.1318 27.9185 14 H Isotropic = 24.1822 Anisotropy = 5.5405 XX= 25.5119 YX= -2.2247 ZX= -0.0000 XY= -1.9711 YY= 26.0141 ZY= 0.0000 XZ= 0.0000 YZ= -0.0000 ZZ= 21.0207 Eigenvalues: 21.0207 23.6502 27.8759 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') 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.12589 -10.26502 -10.20017 -10.19881 -10.19716 Alpha occ. eigenvalues -- -10.19508 -10.19450 -10.19374 -1.05555 -0.88266 Alpha occ. eigenvalues -- -0.78460 -0.77154 -0.66458 -0.63083 -0.58610 Alpha occ. eigenvalues -- -0.53639 -0.49667 -0.47521 -0.45377 -0.44547 Alpha occ. eigenvalues -- -0.43987 -0.41970 -0.38099 -0.37839 -0.36657 Alpha occ. eigenvalues -- -0.28020 -0.27719 -0.26893 Alpha virt. eigenvalues -- -0.07915 -0.03402 -0.00350 0.01185 0.01377 Alpha virt. eigenvalues -- 0.02278 0.03652 0.04143 0.04841 0.05490 Alpha virt. eigenvalues -- 0.07147 0.07451 0.07579 0.08269 0.10330 Alpha virt. eigenvalues -- 0.11900 0.12671 0.13053 0.13097 0.13567 Alpha virt. eigenvalues -- 0.13785 0.14990 0.15311 0.16032 0.17720 Alpha virt. eigenvalues -- 0.18009 0.18847 0.18915 0.19565 0.20276 Alpha virt. eigenvalues -- 0.20863 0.22054 0.22345 0.22691 0.23067 Alpha virt. eigenvalues -- 0.25038 0.25951 0.26480 0.27108 0.28041 Alpha virt. eigenvalues -- 0.29424 0.30269 0.30670 0.32219 0.33067 Alpha virt. eigenvalues -- 0.34711 0.39207 0.41864 0.44240 0.44981 Alpha virt. eigenvalues -- 0.48147 0.48345 0.50280 0.50621 0.51130 Alpha virt. eigenvalues -- 0.51566 0.51769 0.52107 0.52595 0.55615 Alpha virt. eigenvalues -- 0.57588 0.58480 0.60381 0.60964 0.62601 Alpha virt. eigenvalues -- 0.62658 0.63088 0.64190 0.66372 0.66968 Alpha virt. eigenvalues -- 0.68259 0.69148 0.71382 0.71943 0.74643 Alpha virt. eigenvalues -- 0.75815 0.76455 0.76603 0.78533 0.79205 Alpha virt. eigenvalues -- 0.79907 0.80893 0.82078 0.82504 0.82727 Alpha virt. eigenvalues -- 0.86976 0.89971 0.90849 0.94401 0.99896 Alpha virt. eigenvalues -- 1.02170 1.02359 1.05073 1.07501 1.11500 Alpha virt. eigenvalues -- 1.12537 1.14071 1.16537 1.17162 1.20798 Alpha virt. eigenvalues -- 1.22194 1.24117 1.25342 1.26030 1.29984 Alpha virt. eigenvalues -- 1.30632 1.31472 1.31552 1.32601 1.36544 Alpha virt. eigenvalues -- 1.43627 1.44834 1.47460 1.48982 1.52833 Alpha virt. eigenvalues -- 1.52970 1.54946 1.58718 1.60325 1.62125 Alpha virt. eigenvalues -- 1.65109 1.66490 1.71552 1.74621 1.76444 Alpha virt. eigenvalues -- 1.78367 1.85562 1.90391 1.92968 1.95891 Alpha virt. eigenvalues -- 2.05743 2.06230 2.12384 2.16034 2.21588 Alpha virt. eigenvalues -- 2.31271 2.31652 2.35106 2.47834 2.52523 Alpha virt. eigenvalues -- 2.58400 2.61998 2.64103 2.65568 2.68372 Alpha virt. eigenvalues -- 2.71625 2.71700 2.72562 2.74176 2.75407 Alpha virt. eigenvalues -- 2.81955 2.82352 2.83008 2.86313 2.87120 Alpha virt. eigenvalues -- 2.89480 2.96198 3.06454 3.06545 3.09271 Alpha virt. eigenvalues -- 3.10338 3.11251 3.13155 3.14919 3.24722 Alpha virt. eigenvalues -- 3.26027 3.26909 3.27450 3.28684 3.30716 Alpha virt. eigenvalues -- 3.31197 3.35214 3.37420 3.40670 3.42274 Alpha virt. eigenvalues -- 3.44652 3.45228 3.46701 3.53106 3.54828 Alpha virt. eigenvalues -- 3.55896 3.56710 3.57372 3.60318 3.60498 Alpha virt. eigenvalues -- 3.61067 3.67149 3.70935 3.72949 3.74941 Alpha virt. eigenvalues -- 3.75335 3.82385 3.85293 3.88998 3.89545 Alpha virt. eigenvalues -- 3.91736 3.93480 3.95668 4.01898 4.05837 Alpha virt. eigenvalues -- 4.10249 4.18304 4.51806 4.56083 4.64918 Alpha virt. eigenvalues -- 4.80389 4.89502 5.03521 5.23058 5.28672 Alpha virt. eigenvalues -- 6.04064 6.78828 6.85463 7.00952 7.21335 Alpha virt. eigenvalues -- 7.24566 23.66182 23.94113 23.99101 24.03922 Alpha virt. eigenvalues -- 24.09950 24.12551 24.16227 49.98841 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.838269 0.111606 0.479022 -0.258596 0.160587 -0.592836 2 C 0.111606 5.111863 0.263160 0.130334 -0.326378 0.380981 3 C 0.479022 0.263160 5.736294 -0.010483 -0.038534 -0.664735 4 C -0.258596 0.130334 -0.010483 6.104206 -0.167572 -0.097008 5 C 0.160587 -0.326378 -0.038534 -0.167572 5.786460 0.389977 6 C -0.592836 0.380981 -0.664735 -0.097008 0.389977 6.626715 7 H -0.077474 0.024697 -0.006330 0.029760 -0.042317 0.424252 8 C -0.003822 0.039091 -0.083850 0.259200 -0.274543 0.037696 9 O 0.058146 -0.015467 0.028223 0.020399 0.043991 -0.200993 10 H 0.003211 -0.001990 0.066652 0.106847 -0.215662 -0.073695 11 H -0.000938 0.023510 -0.006902 0.404170 -0.089132 -0.000153 12 H 0.025179 -0.064902 0.430710 -0.057325 0.016035 -0.012410 13 H -0.072891 0.434115 -0.069748 0.028979 -0.002536 0.018448 14 H 0.444854 -0.080015 0.025561 -0.007086 0.033746 -0.080267 7 8 9 10 11 12 1 C -0.077474 -0.003822 0.058146 0.003211 -0.000938 0.025179 2 C 0.024697 0.039091 -0.015467 -0.001990 0.023510 -0.064902 3 C -0.006330 -0.083850 0.028223 0.066652 -0.006902 0.430710 4 C 0.029760 0.259200 0.020399 0.106847 0.404170 -0.057325 5 C -0.042317 -0.274543 0.043991 -0.215662 -0.089132 0.016035 6 C 0.424252 0.037696 -0.200993 -0.073695 -0.000153 -0.012410 7 H 0.534790 -0.011501 0.006732 0.000315 -0.000334 0.000090 8 C -0.011501 5.165109 0.393490 0.438716 -0.001994 0.001564 9 O 0.006732 0.393490 8.133165 -0.065326 0.000353 -0.000004 10 H 0.000315 0.438716 -0.065326 0.651133 0.009257 0.000034 11 H -0.000334 -0.001994 0.000353 0.009257 0.574452 -0.005646 12 H 0.000090 0.001564 -0.000004 0.000034 -0.005646 0.581434 13 H -0.000337 0.000805 0.000002 -0.000003 -0.000385 -0.005590 14 H -0.005269 0.001382 0.000110 0.000034 0.000097 -0.000373 13 14 1 C -0.072891 0.444854 2 C 0.434115 -0.080015 3 C -0.069748 0.025561 4 C 0.028979 -0.007086 5 C -0.002536 0.033746 6 C 0.018448 -0.080267 7 H -0.000337 -0.005269 8 C 0.000805 0.001382 9 O 0.000002 0.000110 10 H -0.000003 0.000034 11 H -0.000385 0.000097 12 H -0.005590 -0.000373 13 H 0.581805 -0.005495 14 H -0.005495 0.579763 Mulliken charges: 1 1 C -0.114316 2 C -0.030606 3 C -0.149040 4 C -0.485826 5 C 0.725878 6 C -0.155971 7 H 0.122927 8 C 0.038656 9 O -0.402822 10 H 0.080479 11 H 0.093646 12 H 0.091203 13 H 0.092830 14 H 0.092960 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.021357 2 C 0.062225 3 C -0.057836 4 C -0.392180 5 C 0.725878 6 C -0.033043 8 C 0.119135 9 O -0.402822 Electronic spatial extent (au): = 935.0898 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.3551 Y= -2.6442 Z= -0.0000 Tot= 3.5409 Quadrupole moment (field-independent basis, Debye-Ang): XX= -45.0839 YY= -47.9169 ZZ= -49.4612 XY= 6.5216 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.4034 YY= -0.4296 ZZ= -1.9739 XY= 6.5216 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.2427 YYY= -23.7660 ZZZ= 0.0000 XYY= 17.8121 XXY= -10.6777 XXZ= -0.0000 XZZ= -3.3030 YZZ= 7.1030 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -373.3219 YYYY= -813.2449 ZZZZ= -56.4671 XXXY= 98.9854 XXXZ= 0.0000 YYYX= 132.9484 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -212.2733 XXZZ= -81.6060 YYZZ= -149.5907 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 29.2703 N-N= 3.215076937238D+02 E-N=-1.447894970082D+03 KE= 3.442733529227D+02 Symmetry A' KE= 3.341216583485D+02 Symmetry A" KE= 1.015169457421D+01 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\SP\RB3LYP\6-311+G(2d,p)\C7H6O1\ESSELMAN\31-May-20 25\0\\#N B3LYP/6-311+G(2d,p) NMR\\C7H6O benzadehyde\\0,1\C\C,1,1.39569 4339\C,2,1.391247073,1,120.338798\C,3,1.389750891,2,119.6525167,1,0.,0 \C,4,1.396083707,3,120.2515397,2,0.,0\C,1,1.385718222,2,120.0445229,3, 0.,0\H,6,1.082989509,1,121.4002336,2,180.,0\C,5,1.478796041,6,120.7591 949,1,180.,0\O,8,1.209785458,5,124.9765674,6,0.,0\H,8,1.110398535,5,11 4.6038111,6,180.,0\H,4,1.085082791,5,119.4867326,6,180.,0\H,3,1.083187 666,4,120.2032196,5,180.,0\H,2,1.083693081,1,119.8229048,6,180.,0\H,1, 1.083376771,2,119.89676,3,180.,0\\Version=ES64L-G16RevC.01\State=1-A'\ HF=-345.6780484\RMSD=7.887e-09\Dipole=-0.7012337,0.,1.2037628\Quadrupo le=2.7456435,-1.4675351,-1.2781084,0.,4.5355313,0.\PG=CS [SG(C7H6O1)]\ \@ The archive entry for this job was punched. IT IS UNWORTHY OF EXCELLENT MEN TO LOSE HOURS LIKE SLAVES IN THE LABOR OF CALCULATION WHICH COULD BE SAFELY RELEGATED TO ANYONE ELSE IF A MACHINE WERE USED. -- G.W. VON LEIBNIZ Job cpu time: 0 days 0 hours 6 minutes 22.8 seconds. Elapsed time: 0 days 0 hours 0 minutes 26.7 seconds. File lengths (MBytes): RWF= 42 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 16 at Sat May 31 09:27:36 2025.