Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/385078/Gau-68095.inp" -scrdir="/scratch/webmo-1704971/385078/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 68096. 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 15-May-2026 ****************************************** %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; ----------------------------- C8H8O2 4'-methoxybenzaldehyde ----------------------------- 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 H 8 B8 7 A7 6 D6 0 H 7 B9 6 A8 5 D7 0 C 6 B10 5 A9 4 D8 0 O 11 B11 6 A10 5 D9 0 H 11 B12 6 A11 5 D10 0 H 5 B13 4 A12 3 D11 0 H 4 B14 3 A13 8 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 1.42414 B2 1.35551 B3 1.40139 B4 1.38534 B5 1.39673 B6 1.40041 B7 1.38087 B8 1.0825 B9 1.08508 B10 1.47085 B11 1.21233 B12 1.1109 B13 1.08322 B14 1.08075 B15 1.08742 B16 1.09333 B17 1.09333 A1 118.89755 A2 124.31736 A3 119.54125 A4 120.9224 A5 118.91229 A6 120.87786 A7 121.61127 A8 119.45533 A9 121.07869 A10 125.24506 A11 114.51076 A12 120.48183 A13 120.87039 A14 105.7171 A15 111.21753 A16 111.21753 D1 0. D2 180. D3 0. D4 0. D5 0. D6 180. D7 180. D8 180. D9 0. D10 180. D11 180. D12 180. D13 180. D14 -61.30307 D15 61.30307 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 1.424142 3 6 0 1.186729 0.000000 2.079185 4 6 0 2.437753 0.000000 1.447656 5 6 0 3.590642 0.000000 2.215772 6 6 0 3.523600 0.000000 3.610891 7 6 0 2.266646 0.000000 4.228328 8 6 0 1.108042 0.000000 3.477039 9 1 0 0.130404 0.000000 3.941833 10 1 0 2.204293 0.000000 5.311611 11 6 0 4.745426 0.000000 4.429758 12 8 0 5.877797 0.000000 3.996781 13 1 0 4.565534 0.000000 5.525994 14 1 0 4.565519 0.000000 1.743563 15 1 0 2.514748 0.000000 0.369649 16 1 0 -1.046761 0.000000 -0.294568 17 1 0 0.489402 0.894024 -0.395685 18 1 0 0.489402 -0.894024 -0.395685 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.424142 0.000000 3 C 2.394021 1.355510 0.000000 4 C 2.835198 2.437867 1.401389 0.000000 5 C 4.219284 3.676872 2.407791 1.385336 0.000000 6 C 5.045224 4.147002 2.794117 2.420465 1.396730 7 C 4.797545 3.605710 2.405210 2.785931 2.409014 8 C 3.649323 2.332840 1.400067 2.426217 2.784619 9 H 3.943990 2.521066 2.141327 3.397762 3.866852 10 H 5.750836 4.468929 3.388807 3.871002 3.392077 11 C 6.491673 5.617188 4.264917 3.770714 2.497050 12 O 7.107936 6.416149 5.067869 4.281582 2.898805 13 H 7.168034 6.137531 4.826677 4.600032 3.450795 14 H 4.887124 4.576680 3.395419 2.148243 1.083220 15 H 2.541771 2.726887 2.164752 1.080753 2.136754 16 H 1.087418 2.012380 3.259322 3.895791 5.273264 17 H 1.093325 2.085800 2.722228 2.827235 4.151708 18 H 1.093325 2.085800 2.722228 2.827235 4.151708 6 7 8 9 10 6 C 0.000000 7 C 1.400414 0.000000 8 C 2.419264 1.380869 0.000000 9 H 3.409296 2.155368 1.082502 0.000000 10 H 2.152444 1.085076 2.137153 2.485419 0.000000 11 C 1.470851 2.486951 3.760085 4.640744 2.689800 12 O 2.385615 3.618567 4.797989 5.747656 3.901719 13 H 2.180194 2.639853 4.019014 4.709559 2.370953 14 H 2.138343 3.385096 3.867699 4.950015 4.278593 15 H 3.394618 3.866647 3.410967 4.294834 4.951704 16 H 6.011722 5.606715 4.343753 4.396910 6.480632 17 H 5.104732 5.033823 4.022435 4.443222 6.026057 18 H 5.104732 5.033823 4.022435 4.443222 6.026057 11 12 13 14 15 11 C 0.000000 12 O 1.212325 0.000000 13 H 1.110898 2.015075 0.000000 14 H 2.692213 2.607502 3.782431 0.000000 15 H 4.632538 4.946331 5.549200 2.468462 0.000000 16 H 7.474536 8.146483 8.085592 5.970902 3.622917 17 H 6.495993 7.009126 7.244337 4.689392 2.342444 18 H 6.495993 7.009126 7.244337 4.689392 2.342444 16 17 18 16 H 0.000000 17 H 1.780252 0.000000 18 H 1.780252 1.788048 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 -2.462082 2.570976 0.000000 2 8 0 -2.437800 1.147041 0.000000 3 6 0 -1.240075 0.512327 0.000000 4 6 0 0.000000 1.165095 0.000000 5 6 0 1.165818 0.416748 0.000000 6 6 0 1.122572 -0.979312 0.000000 7 6 0 -0.123671 -1.618090 0.000000 8 6 0 -1.294917 -0.886665 0.000000 9 1 0 -2.264488 -1.368061 0.000000 10 1 0 -0.167545 -2.702279 0.000000 11 6 0 2.358183 -1.777227 0.000000 12 8 0 3.483007 -1.325006 0.000000 13 1 0 2.197008 -2.876371 0.000000 14 1 0 2.132502 0.905510 0.000000 15 1 0 0.058603 2.244258 0.000000 16 1 0 -3.513713 2.847654 0.000000 17 1 0 -1.979498 2.974948 0.894024 18 1 0 -1.979498 2.974948 -0.894024 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1957578 0.7159862 0.6140111 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 481.7379467891 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= 1.88D-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=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') (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(RB3LYP) = -460.240415843 A.U. after 14 cycles NFock= 14 Conv=0.47D-08 -V/T= 2.0040 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 0.18480192D+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 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= 3.38D-13 3.33D-08 XBig12= 1.40D+02 5.17D+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= 2.57D-01 3.09D-01. 3 vectors produced by pass 2 Test12= 3.38D-13 3.33D-08 XBig12= 2.21D-03 2.37D-02. 3 vectors produced by pass 3 Test12= 3.38D-13 3.33D-08 XBig12= 7.33D-06 9.03D-04. 3 vectors produced by pass 4 Test12= 3.38D-13 3.33D-08 XBig12= 1.60D-08 4.24D-05. 3 vectors produced by pass 5 Test12= 3.38D-13 3.33D-08 XBig12= 3.71D-11 1.57D-06. 2 vectors produced by pass 6 Test12= 3.38D-13 3.33D-08 XBig12= 1.21D-13 9.32D-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 = 126.9740 Anisotropy = 74.2775 XX= 98.9159 YX= -8.5081 ZX= 0.0000 XY= -3.9767 YY= 175.9900 ZY= 0.0000 XZ= -0.0000 YZ= -0.0000 ZZ= 106.0161 Eigenvalues: 98.4135 106.0161 176.4923 2 O Isotropic = 206.9468 Anisotropy = 98.0450 XX= 242.5802 YX= -39.9498 ZX= 0.0000 XY= -1.1103 YY= 105.9500 ZY= 0.0000 XZ= -0.0000 YZ= 0.0000 ZZ= 272.3101 Eigenvalues: 102.9319 245.5983 272.3101 3 C Isotropic = 11.5671 Anisotropy = 144.9740 XX= -48.5420 YX= 37.3715 ZX= -0.0000 XY= 29.9694 YY= -24.9731 ZY= -0.0000 XZ= -0.0000 YZ= -0.0000 ZZ= 108.2165 Eigenvalues: -72.4307 -1.0845 108.2165 4 C Isotropic = 70.3312 Anisotropy = 158.6878 XX= 52.9732 YX= -2.5233 ZX= -0.0000 XY= -18.0516 YY= -18.1027 ZY= 0.0000 XZ= -0.0000 YZ= -0.0000 ZZ= 176.1230 Eigenvalues: -19.5618 54.4322 176.1230 5 C Isotropic = 48.4641 Anisotropy = 199.9475 XX= -34.9906 YX= -42.1520 ZX= -0.0000 XY= -32.0444 YY= -1.3796 ZY= 0.0000 XZ= 0.0000 YZ= -0.0000 ZZ= 181.7624 Eigenvalues: -58.9122 22.5421 181.7624 6 C Isotropic = 47.4491 Anisotropy = 174.4521 XX= -27.9229 YX= 11.2020 ZX= -0.0000 XY= 20.4872 YY= 6.5196 ZY= -0.0000 XZ= -0.0000 YZ= 0.0000 ZZ= 163.7504 Eigenvalues: -34.1030 12.6997 163.7504 7 C Isotropic = 42.7032 Anisotropy = 190.0061 XX= 18.7876 YX= 1.3832 ZX= -0.0000 XY= -13.5055 YY= -60.0519 ZY= -0.0000 XZ= -0.0000 YZ= 0.0000 ZZ= 169.3739 Eigenvalues: -60.5151 19.2508 169.3739 8 C Isotropic = 61.5148 Anisotropy = 147.6965 XX= -8.5320 YX= -32.2057 ZX= -0.0000 XY= -33.8801 YY= 33.0972 ZY= -0.0000 XZ= -0.0000 YZ= -0.0000 ZZ= 159.9791 Eigenvalues: -26.7697 51.3349 159.9791 9 H Isotropic = 24.6674 Anisotropy = 6.3505 XX= 24.6460 YX= -1.9663 ZX= -0.0000 XY= -1.7848 YY= 28.0744 ZY= -0.0000 XZ= -0.0000 YZ= -0.0000 ZZ= 21.2819 Eigenvalues: 21.2819 23.8193 28.9011 10 H Isotropic = 24.1655 Anisotropy = 4.7798 XX= 27.1801 YX= -0.3512 ZX= -0.0000 XY= -1.3003 YY= 23.3854 ZY= -0.0000 XZ= -0.0000 YZ= 0.0000 ZZ= 21.9309 Eigenvalues: 21.9309 23.2135 27.3520 11 C Isotropic = -10.6214 Anisotropy = 133.5094 XX= -17.7478 YX= 16.1520 ZX= -0.0000 XY= 19.9410 YY= -92.5012 ZY= 0.0000 XZ= -0.0000 YZ= 0.0000 ZZ= 78.3848 Eigenvalues: -96.6299 -13.6192 78.3848 12 O Isotropic = -286.0089 Anisotropy = 988.7606 XX= -819.0613 YX= -169.7060 ZX= -0.0000 XY= -99.5450 YY= -412.1301 ZY= -0.0000 XZ= -0.0000 YZ= -0.0000 ZZ= 373.1649 Eigenvalues: -859.5676 -371.6239 373.1649 13 H Isotropic = 21.5729 Anisotropy = 2.9985 XX= 23.2880 YX= 1.2472 ZX= -0.0000 XY= -2.4435 YY= 22.3114 ZY= -0.0000 XZ= -0.0000 YZ= -0.0000 ZZ= 19.1192 Eigenvalues: 19.1192 22.0276 23.5719 14 H Isotropic = 23.4731 Anisotropy = 6.4710 XX= 24.8380 YX= -2.6200 ZX= -0.0000 XY= -2.4848 YY= 25.5780 ZY= -0.0000 XZ= 0.0000 YZ= -0.0000 ZZ= 20.0032 Eigenvalues: 20.0032 22.6290 27.7871 15 H Isotropic = 24.9240 Anisotropy = 8.0657 XX= 30.2192 YX= -0.4314 ZX= -0.0000 XY= -1.0427 YY= 23.6747 ZY= -0.0000 XZ= -0.0000 YZ= -0.0000 ZZ= 20.8781 Eigenvalues: 20.8781 23.5927 30.3011 16 H Isotropic = 27.8875 Anisotropy = 7.6587 XX= 29.5909 YX= -1.8968 ZX= 0.0000 XY= -4.1333 YY= 30.3214 ZY= 0.0000 XZ= -0.0000 YZ= -0.0000 ZZ= 23.7501 Eigenvalues: 23.7501 26.9190 32.9932 17 H Isotropic = 28.1845 Anisotropy = 7.8403 XX= 26.2591 YX= -0.7619 ZX= 0.2826 XY= 1.2392 YY= 31.1930 ZY= 4.0221 XZ= -0.1509 YZ= 3.4425 ZZ= 27.1015 Eigenvalues: 24.8880 26.2542 33.4114 18 H Isotropic = 28.1845 Anisotropy = 7.8403 XX= 26.2591 YX= -0.7619 ZX= -0.2826 XY= 1.2392 YY= 31.1930 ZY= -4.0221 XZ= 0.1509 YZ= -3.4425 ZZ= 27.1015 Eigenvalues: 24.8880 26.2542 33.4114 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 -- -19.17827 -19.11561 -10.25915 -10.25641 -10.24155 Alpha occ. eigenvalues -- -10.19775 -10.19475 -10.19189 -10.18779 -10.18684 Alpha occ. eigenvalues -- -1.09304 -1.04507 -0.87866 -0.78748 -0.77435 Alpha occ. eigenvalues -- -0.72651 -0.65191 -0.62888 -0.58364 -0.55555 Alpha occ. eigenvalues -- -0.51888 -0.49213 -0.49072 -0.46832 -0.44989 Alpha occ. eigenvalues -- -0.44590 -0.42844 -0.41542 -0.40598 -0.38996 Alpha occ. eigenvalues -- -0.38266 -0.34989 -0.33969 -0.27919 -0.26084 Alpha occ. eigenvalues -- -0.24679 Alpha virt. eigenvalues -- -0.06758 -0.03128 -0.00638 0.00824 0.01704 Alpha virt. eigenvalues -- 0.02086 0.02508 0.03347 0.03929 0.04651 Alpha virt. eigenvalues -- 0.05755 0.06274 0.06396 0.08037 0.08193 Alpha virt. eigenvalues -- 0.09276 0.09400 0.10651 0.11723 0.12433 Alpha virt. eigenvalues -- 0.13181 0.13475 0.13691 0.14111 0.14501 Alpha virt. eigenvalues -- 0.15010 0.16035 0.16481 0.17344 0.17428 Alpha virt. eigenvalues -- 0.18361 0.18938 0.19860 0.20195 0.20582 Alpha virt. eigenvalues -- 0.20759 0.21657 0.21826 0.22236 0.23292 Alpha virt. eigenvalues -- 0.24294 0.24876 0.26445 0.26493 0.27172 Alpha virt. eigenvalues -- 0.27623 0.28091 0.28381 0.29514 0.30608 Alpha virt. eigenvalues -- 0.31897 0.32214 0.33260 0.33681 0.34687 Alpha virt. eigenvalues -- 0.35406 0.37733 0.39893 0.40952 0.40987 Alpha virt. eigenvalues -- 0.45693 0.46459 0.47734 0.48306 0.49723 Alpha virt. eigenvalues -- 0.50572 0.50947 0.50983 0.51505 0.52675 Alpha virt. eigenvalues -- 0.53431 0.55273 0.56233 0.56893 0.58140 Alpha virt. eigenvalues -- 0.58460 0.59326 0.59636 0.61401 0.63012 Alpha virt. eigenvalues -- 0.63410 0.64880 0.65110 0.66937 0.67917 Alpha virt. eigenvalues -- 0.68461 0.69023 0.69862 0.71461 0.72812 Alpha virt. eigenvalues -- 0.74174 0.74698 0.75518 0.76430 0.78096 Alpha virt. eigenvalues -- 0.80332 0.80942 0.81167 0.81934 0.82818 Alpha virt. eigenvalues -- 0.84448 0.85525 0.86702 0.87509 0.89547 Alpha virt. eigenvalues -- 0.90882 0.93457 0.95661 0.96678 0.99652 Alpha virt. eigenvalues -- 1.01006 1.01736 1.04817 1.06940 1.07638 Alpha virt. eigenvalues -- 1.08956 1.11983 1.12734 1.13960 1.15376 Alpha virt. eigenvalues -- 1.16104 1.18146 1.20259 1.20490 1.21761 Alpha virt. eigenvalues -- 1.23158 1.24646 1.27377 1.31003 1.32592 Alpha virt. eigenvalues -- 1.32670 1.33290 1.34082 1.36754 1.38561 Alpha virt. eigenvalues -- 1.40929 1.41988 1.45102 1.45961 1.49352 Alpha virt. eigenvalues -- 1.51315 1.55239 1.56076 1.57949 1.61318 Alpha virt. eigenvalues -- 1.64523 1.64701 1.65999 1.70474 1.72107 Alpha virt. eigenvalues -- 1.74554 1.76663 1.78362 1.78932 1.81666 Alpha virt. eigenvalues -- 1.84518 1.85522 1.89887 1.90585 1.93806 Alpha virt. eigenvalues -- 1.96231 1.99177 2.07663 2.09376 2.14633 Alpha virt. eigenvalues -- 2.15995 2.18201 2.20342 2.22654 2.27057 Alpha virt. eigenvalues -- 2.30816 2.33604 2.35944 2.37616 2.39405 Alpha virt. eigenvalues -- 2.47304 2.49643 2.54916 2.59290 2.60987 Alpha virt. eigenvalues -- 2.62516 2.63567 2.64962 2.69770 2.72872 Alpha virt. eigenvalues -- 2.73690 2.74285 2.75583 2.78284 2.80241 Alpha virt. eigenvalues -- 2.83179 2.86480 2.87073 2.88759 2.90999 Alpha virt. eigenvalues -- 2.95933 3.02434 3.06377 3.06490 3.09513 Alpha virt. eigenvalues -- 3.09983 3.10213 3.12461 3.15682 3.16502 Alpha virt. eigenvalues -- 3.21902 3.24541 3.25491 3.29062 3.31210 Alpha virt. eigenvalues -- 3.31981 3.32772 3.32779 3.35384 3.37566 Alpha virt. eigenvalues -- 3.38403 3.39442 3.41775 3.45831 3.46769 Alpha virt. eigenvalues -- 3.47034 3.50234 3.54607 3.54895 3.57075 Alpha virt. eigenvalues -- 3.58762 3.59388 3.60133 3.60751 3.62534 Alpha virt. eigenvalues -- 3.65640 3.68057 3.73095 3.74019 3.76294 Alpha virt. eigenvalues -- 3.79171 3.82131 3.85869 3.91039 3.93385 Alpha virt. eigenvalues -- 3.94378 3.96504 3.98674 4.02751 4.06053 Alpha virt. eigenvalues -- 4.10659 4.12765 4.15477 4.18358 4.25500 Alpha virt. eigenvalues -- 4.45664 4.54145 4.67333 4.79984 4.89981 Alpha virt. eigenvalues -- 5.01685 5.04565 5.23569 5.27243 5.48623 Alpha virt. eigenvalues -- 5.89168 6.05120 6.79823 6.86746 6.96362 Alpha virt. eigenvalues -- 7.01561 7.02331 7.06212 7.22345 7.25548 Alpha virt. eigenvalues -- 7.43307 7.50108 23.71343 23.95825 23.97973 Alpha virt. eigenvalues -- 24.02939 24.06800 24.12383 24.16817 24.17849 Alpha virt. eigenvalues -- 50.00088 50.03146 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.865395 0.208861 -0.051907 -0.133583 -0.090028 -0.018411 2 O 0.208861 8.406372 0.491539 0.131399 0.035636 -0.047900 3 C -0.051907 0.491539 6.411148 0.044517 -0.145379 -0.871518 4 C -0.133583 0.131399 0.044517 9.236635 -3.102471 -0.055999 5 C -0.090028 0.035636 -0.145379 -3.102471 10.529052 0.608379 6 C -0.018411 -0.047900 -0.871518 -0.055999 0.608379 6.353709 7 C 0.048845 0.039080 0.510694 0.072122 -0.960243 -0.507505 8 C 0.089530 -0.707371 -0.324564 -1.015248 -0.540808 0.220379 9 H -0.000542 0.006415 -0.045298 0.048960 -0.026399 0.008544 10 H 0.000070 -0.000590 0.021812 0.000260 -0.004269 -0.092462 11 C -0.003715 -0.005000 -0.076466 -0.014583 0.219571 -0.184703 12 O 0.000269 -0.000023 -0.008132 0.131893 -0.289613 0.061088 13 H 0.000077 -0.000013 0.011995 0.011763 -0.094535 -0.224823 14 H 0.001067 -0.000269 0.007750 -0.057698 0.368859 0.007319 15 H -0.002123 -0.008073 -0.142650 0.468710 -0.028475 0.049451 16 H 0.406440 -0.051885 0.023347 -0.011485 -0.004478 0.000225 17 H 0.412641 -0.030558 -0.042300 0.018313 0.019991 -0.000150 18 H 0.412641 -0.030558 -0.042300 0.018313 0.019991 -0.000150 7 8 9 10 11 12 1 C 0.048845 0.089530 -0.000542 0.000070 -0.003715 0.000269 2 O 0.039080 -0.707371 0.006415 -0.000590 -0.005000 -0.000023 3 C 0.510694 -0.324564 -0.045298 0.021812 -0.076466 -0.008132 4 C 0.072122 -1.015248 0.048960 0.000260 -0.014583 0.131893 5 C -0.960243 -0.540808 -0.026399 -0.004269 0.219571 -0.289613 6 C -0.507505 0.220379 0.008544 -0.092462 -0.184703 0.061088 7 C 7.694869 -0.711473 -0.085177 0.405263 -0.216965 0.028463 8 C -0.711473 8.511038 0.440657 -0.001492 0.080451 0.021004 9 H -0.085177 0.440657 0.560994 -0.006207 0.002156 -0.000018 10 H 0.405263 -0.001492 -0.006207 0.575435 -0.000753 0.000336 11 C -0.216965 0.080451 0.002156 -0.000753 5.322909 0.380469 12 O 0.028463 0.021004 -0.000018 0.000336 0.380469 8.148448 13 H 0.155263 0.059065 0.000044 0.008896 0.404560 -0.068844 14 H 0.060864 -0.023931 0.000097 -0.000399 -0.025536 0.007476 15 H -0.010855 0.009642 -0.000355 0.000106 0.004275 0.000137 16 H 0.000215 0.007799 -0.000058 -0.000000 0.000020 0.000000 17 H -0.001757 -0.001301 0.000101 -0.000001 -0.000053 0.000001 18 H -0.001757 -0.001301 0.000101 -0.000001 -0.000053 0.000001 13 14 15 16 17 18 1 C 0.000077 0.001067 -0.002123 0.406440 0.412641 0.412641 2 O -0.000013 -0.000269 -0.008073 -0.051885 -0.030558 -0.030558 3 C 0.011995 0.007750 -0.142650 0.023347 -0.042300 -0.042300 4 C 0.011763 -0.057698 0.468710 -0.011485 0.018313 0.018313 5 C -0.094535 0.368859 -0.028475 -0.004478 0.019991 0.019991 6 C -0.224823 0.007319 0.049451 0.000225 -0.000150 -0.000150 7 C 0.155263 0.060864 -0.010855 0.000215 -0.001757 -0.001757 8 C 0.059065 -0.023931 0.009642 0.007799 -0.001301 -0.001301 9 H 0.000044 0.000097 -0.000355 -0.000058 0.000101 0.000101 10 H 0.008896 -0.000399 0.000106 -0.000000 -0.000001 -0.000001 11 C 0.404560 -0.025536 0.004275 0.000020 -0.000053 -0.000053 12 O -0.068844 0.007476 0.000137 0.000000 0.000001 0.000001 13 H 0.659234 0.000390 0.000035 0.000000 0.000000 0.000000 14 H 0.000390 0.538579 -0.005779 -0.000001 0.000039 0.000039 15 H 0.000035 -0.005779 0.576556 0.000285 -0.001302 -0.001302 16 H 0.000000 -0.000001 0.000285 0.541667 -0.026992 -0.026992 17 H 0.000000 0.000039 -0.001302 -0.026992 0.563447 -0.048558 18 H 0.000000 0.000039 -0.001302 -0.026992 -0.048558 0.563447 Mulliken charges: 1 1 C -0.145528 2 O -0.437060 3 C 0.227712 4 C 0.208183 5 C -0.514782 6 C 0.694528 7 C -0.519944 8 C -0.112076 9 H 0.095985 10 H 0.093999 11 C 0.113417 12 O -0.412956 13 H 0.076894 14 H 0.121136 15 H 0.091719 16 H 0.141893 17 H 0.138440 18 H 0.138440 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.273247 2 O -0.437060 3 C 0.227712 4 C 0.299902 5 C -0.393647 6 C 0.694528 7 C -0.425945 8 C -0.016091 11 C 0.190311 12 O -0.412956 Electronic spatial extent (au): = 1758.5316 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.8626 Y= 1.8844 Z= -0.0000 Tot= 4.2977 Quadrupole moment (field-independent basis, Debye-Ang): XX= -72.4151 YY= -46.6234 ZZ= -60.8896 XY= 0.3020 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -12.4391 YY= 13.3527 ZZ= -0.9136 XY= 0.3020 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -72.4596 YYY= 11.6100 ZZZ= -0.0000 XYY= -17.5529 XXY= 31.0144 XXZ= 0.0000 XZZ= 0.6011 YZZ= 2.5991 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1604.0070 YYYY= -779.7355 ZZZZ= -73.6314 XXXY= 391.2354 XXXZ= 0.0000 YYYX= 282.6644 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -337.2687 XXZZ= -240.3696 YYZZ= -159.6280 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 107.5472 N-N= 4.817379467891D+02 E-N=-2.037154902099D+03 KE= 4.584167857417D+02 Symmetry A' KE= 4.415172995089D+02 Symmetry A" KE= 1.689948623279D+01 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-2\SP\RB3LYP\6-311+G(2d,p)\C8H8O2\ESSELMAN\15-May-20 26\0\\#N B3LYP/6-311+G(2d,p) NMR\\C8H8O2 4'-methoxybenzaldehyde\\0,1\C \O,1,1.424142022\C,2,1.355509881,1,118.8975482\C,3,1.401389335,2,124.3 173593,1,0.,0\C,4,1.385335642,3,119.5412531,2,180.,0\C,5,1.396729659,4 ,120.9224045,3,0.,0\C,6,1.400413849,5,118.9122907,4,0.,0\C,7,1.3808691 91,6,120.8778636,5,0.,0\H,8,1.082501747,7,121.611272,6,180.,0\H,7,1.08 5076364,6,119.4553269,5,180.,0\C,6,1.470851077,5,121.0786865,4,180.,0\ O,11,1.212325395,6,125.2450613,5,0.,0\H,11,1.110898246,6,114.5107622,5 ,180.,0\H,5,1.083220314,4,120.4818303,3,180.,0\H,4,1.080753021,3,120.8 703921,8,180.,0\H,1,1.087418262,2,105.7171045,3,180.,0\H,1,1.093325023 ,2,111.2175326,3,-61.30306529,0\H,1,1.093325023,2,111.2175326,3,61.303 06529,0\\Version=ES64L-G16RevC.01\State=1-A'\HF=-460.2404158\RMSD=4.72 9e-09\Dipole=-1.5067846,0.,-0.7672012\Quadrupole=-9.2349339,-0.6792295 ,9.9141634,0.,-0.5513352,0.\PG=CS [SG(C8H6O2),X(H2)]\\@ The archive entry for this job was punched. THE TEST OF A FIRST RATE INTELLIGENCE IS THE ABILITY TO HOLD TWO OPPOSED IDEAS IN THE MIND AT THE SAME TIME, AND STILL RETAIN THE ABILITY TO FUNCTION. ONE SHOULD, FOR EXAMPLE, BE ABLE TO SEE THAT THINGS ARE HOPELESS AND YET BE DETERMINED TO MAKE THEM OTHERWISE. -- F. SCOTT FITZGERALD Job cpu time: 0 days 0 hours 11 minutes 51.3 seconds. Elapsed time: 0 days 0 hours 0 minutes 47.6 seconds. File lengths (MBytes): RWF= 62 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 16 at Fri May 15 17:00:05 2026.