Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-5066/608874/Gau-5245.inp" -scrdir="/scratch/webmo-5066/608874/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 5246. Copyright (c) 1988-2017, 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 B.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, 2016. ****************************************** Gaussian 16: ES64L-G16RevB.01 20-Dec-2017 3-Mar-2019 ****************************************** --------------------------------------- #N B3LYP/6-31G(d) NMR Geom=Connectivity --------------------------------------- 1/38=1,57=2,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=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; ------- Aniline ------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N 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 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 H 7 B7 6 A6 5 D5 0 H 6 B8 5 A7 4 D6 0 H 5 B9 4 A8 3 D7 0 H 4 B10 3 A9 2 D8 0 H 3 B11 2 A10 7 D9 0 H 1 B12 2 A11 3 D10 0 H 1 B13 2 A12 3 D11 0 Variables: B1 1.52 B2 1.4245 B3 1.4245 B4 1.4245 B5 1.4245 B6 1.4245 B7 1.09 B8 1.09 B9 1.09 B10 1.09 B11 1.09 B12 1.07 B13 1.07 A1 120. A2 120. A3 120. A4 120. A5 120. A6 120. A7 120. A8 120. A9 120. A10 120. A11 120. A12 120. D1 -180. D2 0. D3 0. D4 0. D5 180. D6 -180. D7 -180. D8 180. D9 -180. D10 0. D11 -180. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.520000 3 6 0 1.233653 0.000000 2.232250 4 6 0 1.233653 0.000000 3.656750 5 6 0 0.000000 0.000000 4.369000 6 6 0 -1.233653 0.000000 3.656750 7 6 0 -1.233653 0.000000 2.232250 8 1 0 -2.177621 0.000000 1.687250 9 1 0 -2.177621 0.000000 4.201750 10 1 0 0.000000 0.000000 5.459000 11 1 0 2.177621 0.000000 4.201750 12 1 0 2.177621 0.000000 1.687250 13 1 0 0.926647 0.000000 -0.535000 14 1 0 -0.926647 0.000000 -0.535000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.520000 0.000000 3 C 2.550459 1.424500 0.000000 4 C 3.859238 2.467306 1.424500 0.000000 5 C 4.369000 2.849000 2.467306 1.424500 0.000000 6 C 3.859238 2.467306 2.849000 2.467306 1.424500 7 C 2.550459 1.424500 2.467306 2.849000 2.467306 8 H 2.754786 2.184034 3.454536 3.939000 3.454536 9 H 4.732519 3.454536 3.939000 3.454536 2.184034 10 H 5.459000 3.939000 3.454536 2.184034 1.090000 11 H 4.732519 3.454536 2.184034 1.090000 2.184034 12 H 2.754786 2.184034 1.090000 2.184034 3.454536 13 H 1.070000 2.254263 2.784228 4.202978 4.990781 14 H 1.070000 2.254263 3.510637 4.715683 4.990781 6 7 8 9 10 6 C 0.000000 7 C 1.424500 0.000000 8 H 2.184034 1.090000 0.000000 9 H 1.090000 2.184034 2.514500 0.000000 10 H 2.184034 3.454536 4.355242 2.514500 0.000000 11 H 3.454536 3.939000 5.029000 4.355242 2.514500 12 H 3.939000 3.454536 4.355242 5.029000 4.355242 13 H 4.715683 3.510637 3.817705 5.663328 6.065205 14 H 4.202978 2.784228 2.550163 4.899157 6.065205 11 12 13 14 11 H 0.000000 12 H 2.514500 0.000000 13 H 4.899157 2.550163 0.000000 14 H 5.663328 3.817705 1.853294 0.000000 Stoichiometry C6H7N Framework group C2V[C2(HCCN),SGV(C4H6)] Deg. of freedom 13 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 2.443380 2 6 0 0.000000 0.000000 0.923380 3 6 0 0.000000 -1.233653 0.211130 4 6 0 0.000000 -1.233653 -1.213370 5 6 0 0.000000 0.000000 -1.925620 6 6 0 0.000000 1.233653 -1.213370 7 6 0 0.000000 1.233653 0.211130 8 1 0 -0.000000 2.177621 0.756130 9 1 0 0.000000 2.177621 -1.758370 10 1 0 0.000000 0.000000 -3.015620 11 1 0 -0.000000 -2.177621 -1.758370 12 1 0 -0.000000 -2.177621 0.756130 13 1 0 0.000000 -0.926647 2.978380 14 1 0 0.000000 0.926647 2.978380 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3821809 2.4163169 1.6676359 Standard basis: 6-31G(d) (6D, 7F) There are 54 symmetry adapted cartesian basis functions of A1 symmetry. There are 11 symmetry adapted cartesian basis functions of A2 symmetry. There are 17 symmetry adapted cartesian basis functions of B1 symmetry. There are 37 symmetry adapted cartesian basis functions of B2 symmetry. There are 54 symmetry adapted basis functions of A1 symmetry. There are 11 symmetry adapted basis functions of A2 symmetry. There are 17 symmetry adapted basis functions of B1 symmetry. There are 37 symmetry adapted basis functions of B2 symmetry. 119 basis functions, 224 primitive gaussians, 119 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 263.5931254363 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= 119 RedAO= T EigKep= 5.61D-04 NBF= 54 11 17 37 NBsUse= 119 1.00D-06 EigRej= -1.00D+00 NBFU= 54 11 17 37 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+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 (A1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (B1) (B1) (A2) (B1) Virtual (A2) (B1) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (B1) (A1) (A1) (B2) (A1) (A2) (B1) (A1) (B2) (A2) (B1) (A1) (B1) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (A1) (B1) (B1) (B2) (A2) (B1) (A2) (A1) (B2) (A2) (A1) (B2) (A1) (A1) (A1) (B1) (B2) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (B1) (A2) (B2) (B1) (A1) (B2) (A1) (A2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=32425682. 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) = -287.577394709 A.U. after 13 cycles NFock= 13 Conv=0.72D-08 -V/T= 2.0129 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 119 NBasis= 119 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 119 NOA= 25 NOB= 25 NVA= 94 NVB= 94 Differentiating once with respect to magnetic field using GIAOs. Electric field/nuclear overlap derivatives assumed to be zero. Keep R3 ints in memory in symmetry-blocked form, NReq=32431231. 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= 7.83D-14 3.33D-08 XBig12= 8.57D+00 1.12D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 7.83D-14 3.33D-08 XBig12= 1.77D-02 9.65D-02. 3 vectors produced by pass 2 Test12= 7.83D-14 3.33D-08 XBig12= 7.79D-05 3.23D-03. 3 vectors produced by pass 3 Test12= 7.83D-14 3.33D-08 XBig12= 9.58D-08 1.25D-04. 3 vectors produced by pass 4 Test12= 7.83D-14 3.33D-08 XBig12= 1.79D-10 5.32D-06. 3 vectors produced by pass 5 Test12= 7.83D-14 3.33D-08 XBig12= 3.58D-13 2.96D-07. InvSVY: IOpt=1 It= 1 EMax= 5.93D-18 Solved reduced A of dimension 18 with 3 vectors. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 N Isotropic = 168.5576 Anisotropy = 93.3674 XX= 141.0285 YX= 0.0000 ZX= -0.0000 XY= 0.0000 YY= 133.8417 ZY= -0.0000 XZ= -0.0000 YZ= -0.0000 ZZ= 230.8025 Eigenvalues: 133.8417 141.0285 230.8025 2 C Isotropic = 38.9348 Anisotropy = 142.6317 XX= 134.0226 YX= -0.0000 ZX= 0.0000 XY= 0.0000 YY= 19.8698 ZY= -0.0000 XZ= -0.0000 YZ= 0.0000 ZZ= -37.0880 Eigenvalues: -37.0880 19.8698 134.0226 3 C Isotropic = 78.0254 Anisotropy = 135.5636 XX= 168.4012 YX= -0.0000 ZX= -0.0000 XY= 0.0000 YY= 11.5807 ZY= 31.0153 XZ= -0.0000 YZ= 26.4734 ZZ= 54.0944 Eigenvalues: -2.9129 68.5880 168.4012 4 C Isotropic = 61.6700 Anisotropy = 166.6700 XX= 172.7834 YX= -0.0000 ZX= -0.0000 XY= 0.0000 YY= -15.6562 ZY= -38.9189 XZ= 0.0000 YZ= -38.1663 ZZ= 27.8829 Eigenvalues: -38.1522 50.3790 172.7834 5 C Isotropic = 71.4799 Anisotropy = 158.5939 XX= 177.2092 YX= 0.0000 ZX= 0.0000 XY= 0.0000 YY= 60.2534 ZY= -0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= -23.0228 Eigenvalues: -23.0228 60.2534 177.2092 6 C Isotropic = 61.6700 Anisotropy = 166.6700 XX= 172.7834 YX= 0.0000 ZX= -0.0000 XY= 0.0000 YY= -15.6562 ZY= 38.9189 XZ= -0.0000 YZ= 38.1663 ZZ= 27.8829 Eigenvalues: -38.1522 50.3790 172.7834 7 C Isotropic = 78.0254 Anisotropy = 135.5636 XX= 168.4012 YX= -0.0000 ZX= -0.0000 XY= 0.0000 YY= 11.5807 ZY= -31.0153 XZ= 0.0000 YZ= -26.4734 ZZ= 54.0944 Eigenvalues: -2.9129 68.5880 168.4012 8 H Isotropic = 25.6612 Anisotropy = 5.8170 XX= 22.1829 YX= 0.0000 ZX= 0.0000 XY= 0.0000 YY= 26.3414 ZY= -1.8476 XZ= -0.0000 YZ= -1.8689 ZZ= 28.4594 Eigenvalues: 22.1829 25.2616 29.5392 9 H Isotropic = 24.8819 Anisotropy = 4.3857 XX= 22.1001 YX= 0.0000 ZX= -0.0000 XY= 0.0000 YY= 25.2975 ZY= 1.1309 XZ= 0.0000 YZ= 1.2342 ZZ= 27.2481 Eigenvalues: 22.1001 24.7400 27.8057 10 H Isotropic = 25.3494 Anisotropy = 3.7718 XX= 22.5013 YX= -0.0000 ZX= 0.0000 XY= 0.0000 YY= 27.8640 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 25.6830 Eigenvalues: 22.5013 25.6830 27.8640 11 H Isotropic = 24.8819 Anisotropy = 4.3857 XX= 22.1001 YX= 0.0000 ZX= -0.0000 XY= 0.0000 YY= 25.2975 ZY= -1.1309 XZ= 0.0000 YZ= -1.2342 ZZ= 27.2481 Eigenvalues: 22.1001 24.7400 27.8057 12 H Isotropic = 25.6612 Anisotropy = 5.8170 XX= 22.1829 YX= 0.0000 ZX= 0.0000 XY= 0.0000 YY= 26.3414 ZY= 1.8476 XZ= -0.0000 YZ= 1.8689 ZZ= 28.4594 Eigenvalues: 22.1829 25.2616 29.5392 13 H Isotropic = 27.5703 Anisotropy = 10.2015 XX= 21.5081 YX= 0.0000 ZX= -0.0000 XY= 0.0000 YY= 30.5631 ZY= -2.1489 XZ= -0.0000 YZ= -5.3905 ZZ= 30.6398 Eigenvalues: 21.5081 26.8316 34.3714 14 H Isotropic = 27.5703 Anisotropy = 10.2015 XX= 21.5081 YX= -0.0000 ZX= 0.0000 XY= 0.0000 YY= 30.5631 ZY= 2.1489 XZ= -0.0000 YZ= 5.3905 ZZ= 30.6398 Eigenvalues: 21.5081 26.8316 34.3714 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 (A1) (A1) (A1) (B2) (B2) (A1) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (B1) (A2) (B1) Virtual (A2) (B1) (A1) (A1) (B2) (A1) (B1) (B2) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B1) (A2) (A1) (B2) (A1) (A2) (B1) (B1) (B1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (A1) (B1) (B2) (B1) (A2) (A1) (B1) (A2) (B2) (A2) (A1) (A1) (B2) (A1) (A1) (B1) (B2) (B2) (A1) (A1) (B2) (A2) (A1) (B1) (B1) (A2) (B2) (B1) (A1) (B2) (A1) (A2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.34168 -10.23781 -10.19063 -10.19062 -10.18660 Alpha occ. eigenvalues -- -10.18660 -10.18085 -0.86373 -0.80998 -0.72946 Alpha occ. eigenvalues -- -0.71121 -0.59738 -0.58144 -0.50390 -0.48507 Alpha occ. eigenvalues -- -0.46459 -0.41840 -0.41804 -0.40976 -0.35681 Alpha occ. eigenvalues -- -0.34703 -0.33889 -0.28178 -0.23806 -0.19295 Alpha virt. eigenvalues -- 0.00219 0.01803 0.06134 0.09640 0.12049 Alpha virt. eigenvalues -- 0.15635 0.16176 0.16195 0.18573 0.18729 Alpha virt. eigenvalues -- 0.22224 0.29987 0.30783 0.32316 0.33155 Alpha virt. eigenvalues -- 0.47822 0.52159 0.53553 0.55223 0.55364 Alpha virt. eigenvalues -- 0.59164 0.59966 0.60294 0.60967 0.60979 Alpha virt. eigenvalues -- 0.62508 0.62820 0.66426 0.66914 0.67942 Alpha virt. eigenvalues -- 0.75520 0.77819 0.83132 0.83312 0.85150 Alpha virt. eigenvalues -- 0.85311 0.86136 0.87590 0.92913 0.93754 Alpha virt. eigenvalues -- 0.97206 0.99276 1.03501 1.08850 1.10021 Alpha virt. eigenvalues -- 1.15210 1.16501 1.26346 1.30736 1.35644 Alpha virt. eigenvalues -- 1.41509 1.45120 1.47535 1.49259 1.49994 Alpha virt. eigenvalues -- 1.51751 1.53688 1.69175 1.75127 1.76536 Alpha virt. eigenvalues -- 1.77743 1.87708 1.92485 1.93663 1.96584 Alpha virt. eigenvalues -- 1.98756 2.02302 2.09114 2.12723 2.13533 Alpha virt. eigenvalues -- 2.18477 2.20553 2.28713 2.28864 2.31735 Alpha virt. eigenvalues -- 2.36614 2.41438 2.57154 2.57285 2.60896 Alpha virt. eigenvalues -- 2.68604 2.70364 2.70595 2.76883 2.85585 Alpha virt. eigenvalues -- 3.03265 3.33435 3.75107 4.06521 4.11578 Alpha virt. eigenvalues -- 4.13077 4.32989 4.35757 4.66612 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 7.057290 0.278043 -0.052810 0.003616 0.000276 0.003616 2 C 0.278043 4.481367 0.530769 -0.014425 -0.032172 -0.014425 3 C -0.052810 0.530769 4.985694 0.530427 -0.039675 -0.037559 4 C 0.003616 -0.014425 0.530427 4.859308 0.539795 -0.025632 5 C 0.000276 -0.032172 -0.039675 0.539795 4.889690 0.539795 6 C 0.003616 -0.014425 -0.037559 -0.025632 0.539795 4.859308 7 C -0.052810 0.530769 -0.051081 -0.037559 -0.039675 0.530427 8 H -0.006984 -0.040905 0.005123 0.000292 0.004295 -0.040968 9 H -0.000072 0.003178 0.000627 0.004131 -0.040431 0.356713 10 H 0.000002 0.000604 0.004311 -0.041835 0.358033 -0.041835 11 H -0.000072 0.003178 -0.039010 0.356713 -0.040431 0.004131 12 H -0.006984 -0.040905 0.349179 -0.040968 0.004295 0.000292 13 H 0.310222 -0.018172 -0.002721 -0.000094 0.000001 -0.000083 14 H 0.310222 -0.018172 0.002879 -0.000083 0.000001 -0.000094 7 8 9 10 11 12 1 N -0.052810 -0.006984 -0.000072 0.000002 -0.000072 -0.006984 2 C 0.530769 -0.040905 0.003178 0.000604 0.003178 -0.040905 3 C -0.051081 0.005123 0.000627 0.004311 -0.039010 0.349179 4 C -0.037559 0.000292 0.004131 -0.041835 0.356713 -0.040968 5 C -0.039675 0.004295 -0.040431 0.358033 -0.040431 0.004295 6 C 0.530427 -0.040968 0.356713 -0.041835 0.004131 0.000292 7 C 4.985694 0.349179 -0.039010 0.004311 0.000627 0.005123 8 H 0.349179 0.609907 -0.005024 -0.000154 0.000012 -0.000150 9 H -0.039010 -0.005024 0.594142 -0.004719 -0.000165 0.000012 10 H 0.004311 -0.000154 -0.004719 0.602991 -0.004719 -0.000154 11 H 0.000627 0.000012 -0.000165 -0.004719 0.594142 -0.005024 12 H 0.005123 -0.000150 0.000012 -0.000154 -0.005024 0.609907 13 H 0.002879 -0.000009 0.000002 -0.000000 -0.000001 0.004699 14 H -0.002721 0.004699 -0.000001 -0.000000 0.000002 -0.000009 13 14 1 N 0.310222 0.310222 2 C -0.018172 -0.018172 3 C -0.002721 0.002879 4 C -0.000094 -0.000083 5 C 0.000001 0.000001 6 C -0.000083 -0.000094 7 C 0.002879 -0.002721 8 H -0.000009 0.004699 9 H 0.000002 -0.000001 10 H -0.000000 -0.000000 11 H -0.000001 0.000002 12 H 0.004699 -0.000009 13 H 0.403240 -0.024955 14 H -0.024955 0.403240 Mulliken charges: 1 1 N -0.843557 2 C 0.351272 3 C -0.186153 4 C -0.133686 5 C -0.143798 6 C -0.133686 7 C -0.186153 8 H 0.120687 9 H 0.130618 10 H 0.123166 11 H 0.130618 12 H 0.120687 13 H 0.324994 14 H 0.324994 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.193570 2 C 0.351272 3 C -0.065467 4 C -0.003068 5 C -0.020632 6 C -0.003068 7 C -0.065467 Electronic spatial extent (au): = 723.3031 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= 0.0000 Z= 1.2988 Tot= 1.2988 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.3154 YY= -35.3794 ZZ= -32.6937 XY= 0.0000 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -8.1859 YY= 2.7501 ZZ= 5.4358 XY= 0.0000 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= 0.0000 ZZZ= 24.0589 XYY= -0.0000 XXY= 0.0000 XXZ= 1.1387 XZZ= -0.0000 YZZ= 0.0000 YYZ= 6.9875 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -47.5806 YYYY= -288.4084 ZZZZ= -492.8193 XXXY= -0.0000 XXXZ= 0.0000 YYYX= -0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -66.0554 XXZZ= -123.6769 YYZZ= -121.5329 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0000 N-N= 2.635931254363D+02 E-N=-1.193369884632D+03 KE= 2.839262989959D+02 Symmetry A1 KE= 1.942188174451D+02 Symmetry A2 KE= 2.220064879546D+00 Symmetry B1 KE= 7.350602438273D+00 Symmetry B2 KE= 8.013681423298D+01 1\1\GINC-COMPUTE-1-0\SP\RB3LYP\6-31G(d)\C6H7N1\AVANAARTSEN\03-Mar-2019 \0\\#N B3LYP/6-31G(d) NMR Geom=Connectivity\\Aniline\\0,1\N\C,1,1.52\C ,2,1.4245,1,120.\C,3,1.4245,2,120.,1,-180.,0\C,4,1.4245,3,120.,2,0.,0\ C,5,1.4245,4,120.,3,0.,0\C,6,1.4245,5,120.,4,0.,0\H,7,1.09,6,120.,5,18 0.,0\H,6,1.09,5,120.,4,-179.9999988,0\H,5,1.09,4,120.,3,-180.,0\H,4,1. 09,3,120.,2,180.,0\H,3,1.09,2,120.,7,-180.,0\H,1,1.07,2,120.,3,0.,0\H, 1,1.07,2,120.,3,-180.,0\\Version=ES64L-G16RevB.01\State=1-A1\HF=-287.5 773947\RMSD=7.246e-09\Dipole=0.,0.,-0.5109918\Quadrupole=2.0446451,-6. 0860063,4.0413611,0.,0.,0.\PG=C02V [C2(H1C1C1N1),SGV(C4H6)]\\@ IN SO FAR AS QUANTUM MECHANICS IS CORRECT, CHEMICAL QUESTIONS ARE PROBLEMS IN APPLIED MATHEMATICS. -- EYRING, WALTER, & KIMBALL, 1944 Job cpu time: 0 days 0 hours 0 minutes 33.9 seconds. Elapsed time: 0 days 0 hours 0 minutes 34.6 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Sun Mar 3 16:40:58 2019.