Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/384995/Gau-81348.inp" -scrdir="/scratch/webmo-1704971/384995/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 81349. 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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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 12-May-2026 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB -------------------------------------------- #N B3LYP/6-311+G(2d,p) NMR Geom=Connectivity -------------------------------------------- 1/38=1,57=2,172=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; ---------------- C6H7N aniline Cs ---------------- 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 H 5 B7 6 A6 1 D5 0 H 4 B8 5 A7 6 D6 0 H 3 B9 4 A8 5 D7 0 H 2 B10 1 A9 6 D8 0 N 1 B11 2 A10 3 D9 0 H 12 B12 1 A11 2 D10 0 H 12 B13 1 A12 2 D11 0 Variables: B1 1.39978 B2 1.38859 B3 1.39177 B4 1.39177 B5 1.39978 B6 1.085 B7 1.08399 B8 1.0827 B9 1.08399 B10 1.085 B11 1.3993 B12 1.00979 B13 1.00979 A1 120.49019 A2 120.75533 A3 118.90435 A4 118.60449 A5 119.50638 A6 119.24331 A7 120.54782 A8 120.00134 A9 119.50638 A10 120.66361 A11 115.00942 A12 115.00942 D1 -0.05877 D2 -0.00726 D3 0.12235 D4 179.60729 D5 -179.89598 D6 -179.94763 D7 -179.96167 D8 -179.60729 D9 177.13701 D10 157.33498 D11 25.71209 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 1.399775 3 6 0 1.196568 0.000000 2.104332 4 6 0 2.416717 -0.001227 1.434811 5 6 0 2.420357 -0.002613 0.043048 6 6 0 1.228924 -0.002624 -0.670157 7 1 0 1.245999 -0.009133 -1.755008 8 1 0 3.360523 -0.002954 -0.496513 9 1 0 3.347698 -0.000371 1.987536 10 1 0 1.172980 0.001717 3.188065 11 1 0 -0.944270 -0.004456 1.934162 12 7 0 -1.202144 -0.060119 -0.713639 13 1 0 -1.156390 0.295240 -1.657724 14 1 0 -2.008696 0.297060 -0.222145 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399775 0.000000 3 C 2.420741 1.388587 0.000000 4 C 2.810552 2.416971 1.391769 0.000000 5 C 2.420741 2.774679 2.397198 1.391769 0.000000 6 C 1.399775 2.407256 2.774679 2.416971 1.388587 7 H 2.152359 3.391940 3.859667 3.397880 2.147595 8 H 3.397006 3.858631 3.383357 2.149602 1.083992 9 H 3.893248 3.398903 2.154298 1.082696 2.154298 10 H 3.397006 2.138660 1.083992 2.149602 3.383357 11 H 2.152359 1.085005 2.147595 3.397880 3.859667 12 N 1.399302 2.432136 3.701134 4.208974 3.701134 13 H 2.042658 3.282180 4.447093 4.734845 3.971707 14 H 2.042658 2.598794 3.971707 4.734845 4.447093 6 7 8 9 10 6 C 0.000000 7 H 1.085005 0.000000 8 H 2.138660 2.460703 0.000000 9 H 3.398903 4.292301 2.484084 0.000000 10 H 3.858631 4.943625 4.285030 2.484084 0.000000 11 H 3.391940 4.290370 4.943625 4.292301 2.460703 12 N 2.432136 2.660912 4.568188 5.291595 4.568188 13 H 2.598794 2.423546 4.673310 5.801906 5.384589 14 H 3.282180 3.610604 5.384589 5.801906 4.673310 11 12 13 14 11 H 0.000000 12 N 2.660912 0.000000 13 H 3.610604 1.009787 0.000000 14 H 2.423546 1.009787 1.669526 0.000000 Stoichiometry C6H7N Framework group CS[SG(C2HN),X(C4H6)] Deg. of freedom 20 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 -0.002346 0.934514 -0.000000 2 6 0 -0.003661 0.219917 1.203628 3 6 0 -0.003661 -1.168661 1.198599 4 6 0 -0.003584 -1.876038 0.000000 5 6 0 -0.003661 -1.168661 -1.198599 6 6 0 -0.003661 0.219917 -1.203628 7 1 0 -0.009141 0.759060 -2.145185 8 1 0 -0.002975 -1.701634 -2.142515 9 1 0 -0.002732 -2.958734 0.000000 10 1 0 -0.002975 -1.701634 2.142515 11 1 0 -0.009141 0.759060 2.145185 12 7 0 -0.062460 2.332524 -0.000000 13 1 0 0.293811 2.775143 -0.834763 14 1 0 0.293811 2.775143 0.834763 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6525377 2.5996298 1.7835250 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 144 symmetry adapted cartesian basis functions of A' symmetry. There are 101 symmetry adapted cartesian basis functions of A" symmetry. There are 134 symmetry adapted basis functions of A' symmetry. There are 97 symmetry adapted basis functions of A" symmetry. 231 basis functions, 350 primitive gaussians, 245 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 271.7540545313 Hartrees. NAtoms= 14 NActive= 14 NUniq= 9 SFac= 2.42D+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= 231 RedAO= T EigKep= 3.19D-06 NBF= 134 97 NBsUse= 231 1.00D-06 EigRej= -1.00D+00 NBFU= 134 97 ExpMin= 4.38D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 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') 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') 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) = -287.694888529 A.U. after 12 cycles NFock= 12 Conv=0.52D-08 -V/T= 2.0043 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 231 NBasis= 231 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 231 NOA= 25 NOB= 25 NVA= 206 NVB= 206 **** Warning!!: The largest alpha MO coefficient is 0.15363352D+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= 1.72D-13 3.33D-08 XBig12= 1.55D+01 1.06D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 1.72D-13 3.33D-08 XBig12= 3.63D-02 1.33D-01. 3 vectors produced by pass 2 Test12= 1.72D-13 3.33D-08 XBig12= 1.90D-04 7.23D-03. 3 vectors produced by pass 3 Test12= 1.72D-13 3.33D-08 XBig12= 2.93D-07 1.38D-04. 3 vectors produced by pass 4 Test12= 1.72D-13 3.33D-08 XBig12= 5.38D-10 7.01D-06. 3 vectors produced by pass 5 Test12= 1.72D-13 3.33D-08 XBig12= 1.35D-12 4.87D-07. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 18 with 3 vectors. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 C Isotropic = 29.4478 Anisotropy = 175.8427 XX= 146.6637 YX= -1.0044 ZX= -0.0000 XY= -2.2490 YY= -64.7392 ZY= -0.0000 XZ= -0.0000 YZ= -0.0000 ZZ= 6.4189 Eigenvalues: -64.7518 6.4189 146.6762 2 C Isotropic = 65.6017 Anisotropy = 142.1007 XX= 160.2806 YX= 4.0560 ZX= 0.1602 XY= 1.0519 YY= 40.2271 ZY= -34.5082 XZ= 0.8167 YZ= -39.7274 ZZ= -3.7026 Eigenvalues: -24.8830 61.3527 160.3355 3 C Isotropic = 48.9224 Anisotropy = 183.7003 XX= 171.3891 YX= -0.0320 ZX= -0.1762 XY= 0.2379 YY= 13.6025 ZY= 44.3876 XZ= -0.0718 YZ= 45.2544 ZZ= -38.2246 Eigenvalues: -64.0840 39.4619 171.3893 4 C Isotropic = 61.3359 Anisotropy = 169.0797 XX= 174.0521 YX= -1.7677 ZX= 0.0000 XY= -0.0162 YY= -44.4911 ZY= -0.0000 XZ= -0.0000 YZ= -0.0000 ZZ= 54.4468 Eigenvalues: -44.4947 54.4468 174.0557 5 C Isotropic = 48.9224 Anisotropy = 183.7003 XX= 171.3891 YX= -0.0320 ZX= 0.1762 XY= 0.2379 YY= 13.6025 ZY= -44.3876 XZ= 0.0718 YZ= -45.2544 ZZ= -38.2246 Eigenvalues: -64.0840 39.4619 171.3893 6 C Isotropic = 65.6017 Anisotropy = 142.1007 XX= 160.2806 YX= 4.0560 ZX= -0.1602 XY= 1.0519 YY= 40.2271 ZY= 34.5082 XZ= -0.8167 YZ= 39.7274 ZZ= -3.7026 Eigenvalues: -24.8830 61.3527 160.3355 7 H Isotropic = 25.1353 Anisotropy = 6.2744 XX= 22.0564 YX= 0.1159 ZX= -0.1081 XY= 0.0741 YY= 28.1175 ZY= 2.6692 XZ= -0.0184 YZ= 1.7600 ZZ= 25.2320 Eigenvalues: 22.0508 24.0368 29.3182 8 H Isotropic = 24.5881 Anisotropy = 4.9282 XX= 21.8346 YX= 0.0403 ZX= 0.0246 XY= 0.0500 YY= 27.1254 ZY= -1.5234 XZ= 0.0312 YZ= -1.5069 ZZ= 24.8041 Eigenvalues: 21.8336 24.0571 27.8735 9 H Isotropic = 25.0543 Anisotropy = 4.2973 XX= 22.2230 YX= -0.1739 ZX= 0.0000 XY= 0.0606 YY= 25.0208 ZY= -0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 27.9192 Eigenvalues: 22.2218 25.0220 27.9192 10 H Isotropic = 24.5881 Anisotropy = 4.9282 XX= 21.8346 YX= 0.0403 ZX= -0.0246 XY= 0.0500 YY= 27.1254 ZY= 1.5234 XZ= -0.0312 YZ= 1.5069 ZZ= 24.8041 Eigenvalues: 21.8336 24.0571 27.8735 11 H Isotropic = 25.1353 Anisotropy = 6.2744 XX= 22.0564 YX= 0.1159 ZX= 0.1081 XY= 0.0741 YY= 28.1175 ZY= -2.6692 XZ= 0.0184 YZ= -1.7600 ZZ= 25.2320 Eigenvalues: 22.0508 24.0368 29.3182 12 N Isotropic = 186.0249 Anisotropy = 93.8214 XX= 154.9998 YX= -36.2776 ZX= -0.0000 XY= 9.5731 YY= 246.6672 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 156.4077 Eigenvalues: 153.0945 156.4077 248.5724 13 H Isotropic = 28.8431 Anisotropy = 10.3041 XX= 23.2994 YX= 3.3825 ZX= -1.9701 XY= 2.4096 YY= 31.1945 ZY= -5.5664 XZ= -1.9812 YZ= -0.7008 ZZ= 32.0354 Eigenvalues: 22.2549 28.5618 35.7125 14 H Isotropic = 28.8431 Anisotropy = 10.3041 XX= 23.2994 YX= 3.3825 ZX= 1.9701 XY= 2.4096 YY= 31.1945 ZY= 5.5664 XZ= 1.9812 YZ= 0.7008 ZZ= 32.0354 Eigenvalues: 22.2549 28.5618 35.7125 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') 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -14.32308 -10.21406 -10.17130 -10.17130 -10.16696 Alpha occ. eigenvalues -- -10.16695 -10.16143 -0.92472 -0.84076 -0.74733 Alpha occ. eigenvalues -- -0.72901 -0.61517 -0.60143 -0.52891 -0.51318 Alpha occ. eigenvalues -- -0.48039 -0.43551 -0.43280 -0.42114 -0.38790 Alpha occ. eigenvalues -- -0.36114 -0.34462 -0.31686 -0.25478 -0.21296 Alpha virt. eigenvalues -- -0.01301 -0.00393 0.00314 0.01492 0.02108 Alpha virt. eigenvalues -- 0.04067 0.04405 0.06448 0.06892 0.07712 Alpha virt. eigenvalues -- 0.08603 0.09141 0.09308 0.11928 0.12894 Alpha virt. eigenvalues -- 0.13060 0.13205 0.14020 0.14379 0.14516 Alpha virt. eigenvalues -- 0.16655 0.17125 0.17861 0.18019 0.19694 Alpha virt. eigenvalues -- 0.19720 0.20240 0.20512 0.20836 0.21108 Alpha virt. eigenvalues -- 0.21984 0.22321 0.23351 0.24973 0.25386 Alpha virt. eigenvalues -- 0.26285 0.27478 0.28407 0.29058 0.32455 Alpha virt. eigenvalues -- 0.32542 0.34613 0.36312 0.44205 0.44236 Alpha virt. eigenvalues -- 0.48538 0.50647 0.52052 0.52516 0.53294 Alpha virt. eigenvalues -- 0.53501 0.53954 0.54420 0.54748 0.55092 Alpha virt. eigenvalues -- 0.57001 0.60404 0.62300 0.62548 0.64522 Alpha virt. eigenvalues -- 0.64593 0.65520 0.66622 0.67811 0.67875 Alpha virt. eigenvalues -- 0.69703 0.71181 0.74744 0.75660 0.77357 Alpha virt. eigenvalues -- 0.77414 0.78248 0.80053 0.81211 0.81212 Alpha virt. eigenvalues -- 0.81588 0.82798 0.83864 0.84498 0.85608 Alpha virt. eigenvalues -- 0.86750 0.87433 0.87636 0.99401 1.00670 Alpha virt. eigenvalues -- 1.09518 1.12124 1.12400 1.13070 1.18771 Alpha virt. eigenvalues -- 1.20912 1.23211 1.25183 1.28292 1.29135 Alpha virt. eigenvalues -- 1.30877 1.31565 1.33554 1.34092 1.35361 Alpha virt. eigenvalues -- 1.38702 1.42316 1.45899 1.48466 1.49794 Alpha virt. eigenvalues -- 1.51348 1.55089 1.55126 1.59221 1.59659 Alpha virt. eigenvalues -- 1.63499 1.69297 1.69989 1.75014 1.78311 Alpha virt. eigenvalues -- 1.80540 1.85748 1.87087 1.93264 2.00062 Alpha virt. eigenvalues -- 2.00837 2.11674 2.16827 2.18234 2.23368 Alpha virt. eigenvalues -- 2.29792 2.33847 2.35026 2.47867 2.54544 Alpha virt. eigenvalues -- 2.59595 2.60162 2.63592 2.65918 2.67526 Alpha virt. eigenvalues -- 2.73658 2.74463 2.75051 2.77711 2.78076 Alpha virt. eigenvalues -- 2.82191 2.84612 2.85134 2.85708 2.87907 Alpha virt. eigenvalues -- 2.93826 2.98002 3.04925 3.11335 3.12055 Alpha virt. eigenvalues -- 3.12835 3.14232 3.19765 3.19934 3.26941 Alpha virt. eigenvalues -- 3.29629 3.30015 3.30774 3.32485 3.33811 Alpha virt. eigenvalues -- 3.39992 3.42752 3.42915 3.45763 3.46788 Alpha virt. eigenvalues -- 3.52667 3.58101 3.58495 3.58997 3.60831 Alpha virt. eigenvalues -- 3.61699 3.63546 3.66753 3.75281 3.75600 Alpha virt. eigenvalues -- 3.77002 3.80912 3.81689 3.87618 3.90658 Alpha virt. eigenvalues -- 3.93348 3.93993 3.94509 4.00997 4.02064 Alpha virt. eigenvalues -- 4.03959 4.35238 4.53242 4.61955 4.76536 Alpha virt. eigenvalues -- 4.81953 4.86341 4.99318 5.02297 5.08709 Alpha virt. eigenvalues -- 5.10143 5.29569 5.36909 5.38486 23.62697 Alpha virt. eigenvalues -- 23.99914 24.01126 24.08304 24.11009 24.14049 Alpha virt. eigenvalues -- 35.70990 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.049109 0.324101 0.047461 -0.173321 0.047461 0.324101 2 C 0.324101 5.433049 0.349068 -0.030697 -0.193421 -0.013156 3 C 0.047461 0.349068 4.980274 0.439567 0.101460 -0.193421 4 C -0.173321 -0.030697 0.439567 5.153191 0.439567 -0.030697 5 C 0.047461 -0.193421 0.101460 0.439567 4.980274 0.349068 6 C 0.324101 -0.013156 -0.193421 -0.030697 0.349068 5.433049 7 H -0.120545 -0.003671 -0.010232 0.033049 -0.014928 0.452388 8 H 0.034248 -0.006630 0.028248 -0.070205 0.422566 -0.074587 9 H -0.011184 0.035933 -0.082581 0.440876 -0.082581 0.035933 10 H 0.034248 -0.074587 0.422566 -0.070205 0.028248 -0.006630 11 H -0.120545 0.452388 -0.014928 0.033049 -0.010232 -0.003671 12 N 0.219298 -0.096501 0.031609 -0.016695 0.031609 -0.096501 13 H -0.012495 0.044690 -0.002845 0.000419 0.001758 -0.050093 14 H -0.012495 -0.050093 0.001758 0.000419 -0.002845 0.044690 7 8 9 10 11 12 1 C -0.120545 0.034248 -0.011184 0.034248 -0.120545 0.219298 2 C -0.003671 -0.006630 0.035933 -0.074587 0.452388 -0.096501 3 C -0.010232 0.028248 -0.082581 0.422566 -0.014928 0.031609 4 C 0.033049 -0.070205 0.440876 -0.070205 0.033049 -0.016695 5 C -0.014928 0.422566 -0.082581 0.028248 -0.010232 0.031609 6 C 0.452388 -0.074587 0.035933 -0.006630 -0.003671 -0.096501 7 H 0.604592 -0.006730 -0.000450 0.000104 -0.000389 -0.008818 8 H -0.006730 0.600460 -0.005655 -0.000456 0.000104 -0.001026 9 H -0.000450 -0.005655 0.598065 -0.005655 -0.000450 0.000520 10 H 0.000104 -0.000456 -0.005655 0.600460 -0.006730 -0.001026 11 H -0.000389 0.000104 -0.000450 -0.006730 0.604592 -0.008818 12 N -0.008818 -0.001026 0.000520 -0.001026 -0.008818 6.709199 13 H 0.007246 -0.000036 -0.000009 0.000036 -0.000113 0.364536 14 H -0.000113 0.000036 -0.000009 -0.000036 0.007246 0.364536 13 14 1 C -0.012495 -0.012495 2 C 0.044690 -0.050093 3 C -0.002845 0.001758 4 C 0.000419 0.000419 5 C 0.001758 -0.002845 6 C -0.050093 0.044690 7 H 0.007246 -0.000113 8 H -0.000036 0.000036 9 H -0.000009 -0.000009 10 H 0.000036 -0.000036 11 H -0.000113 0.007246 12 N 0.364536 0.364536 13 H 0.468245 -0.037872 14 H -0.037872 0.468245 Mulliken charges: 1 1 C 0.370557 2 C -0.170473 3 C -0.098003 4 C -0.148319 5 C -0.098003 6 C -0.170473 7 H 0.068497 8 H 0.079665 9 H 0.077245 10 H 0.079665 11 H 0.068497 12 N -0.491923 13 H 0.216534 14 H 0.216534 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.370557 2 C -0.101976 3 C -0.018338 4 C -0.071074 5 C -0.018338 6 C -0.101976 12 N -0.058855 Electronic spatial extent (au): = 685.9338 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.9846 Y= 1.2340 Z= -0.0000 Tot= 1.5787 Quadrupole moment (field-independent basis, Debye-Ang): XX= -47.1329 YY= -35.7184 ZZ= -37.0674 XY= 3.2688 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.1600 YY= 4.2545 ZZ= 2.9055 XY= 3.2688 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.6915 YYY= 15.1402 ZZZ= -0.0000 XYY= 9.7662 XXY= 2.7525 XXZ= -0.0000 XZZ= 0.6044 YZZ= 5.4665 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -58.6925 YYYY= -512.6987 ZZZZ= -287.8457 XXXY= 1.1006 XXXZ= -0.0000 YYYX= 28.2018 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -120.0319 XXZZ= -68.3966 YYZZ= -125.2366 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 2.0068 N-N= 2.717540545313D+02 E-N=-1.211773627115D+03 KE= 2.864547210543D+02 Symmetry A' KE= 2.031450612165D+02 Symmetry A" KE= 8.330965983782D+01 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\SP\RB3LYP\6-311+G(2d,p)\C6H7N1\ESSELMAN\12-May-20 26\0\\#N B3LYP/6-311+G(2d,p) NMR Geom=Connectivity\\C6H7N aniline Cs\\ 0,1\C\C,1,1.399775326\C,2,1.388587107,1,120.4901904\C,3,1.391769302,2, 120.75533,1,-0.05877476,0\C,4,1.391769302,3,118.9043529,2,-0.00725747, 0\C,1,1.399775326,2,118.6044908,3,0.12235445,0\H,6,1.085004511,1,119.5 063782,2,179.6072904,0\H,5,1.083991746,6,119.2433099,1,-179.895981,0\H ,4,1.082696335,5,120.5478158,6,-179.9476306,0\H,3,1.083991746,4,120.00 13446,5,-179.9616716,0\H,2,1.085004511,1,119.5063782,6,-179.6072904,0\ N,1,1.399301845,2,120.6636094,3,177.1370108,0\H,12,1.009787042,1,115.0 094242,2,157.3349783,0\H,12,1.009787042,1,115.0094242,2,25.71209267,0\ \Version=ES64L-G16RevC.01\State=1-A'\HF=-287.6948885\RMSD=5.171e-09\Di pole=-0.4172592,0.3873714,-0.2482189\Quadrupole=2.8994275,-5.3233108,2 .4238833,-2.0938622,0.4415553,-1.2336427\PG=CS [SG(C2H1N1),X(C4H6)]\\@ The archive entry for this job was punched. A warm smile is the universal language of kindness. -- William Arthur Ward Job cpu time: 0 days 0 hours 4 minutes 2.4 seconds. Elapsed time: 0 days 0 hours 0 minutes 17.5 seconds. File lengths (MBytes): RWF= 36 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 16 at Tue May 12 11:06:26 2026.